Debut de creation de variables Project=Fe92 Taches=automolcas CurrDir=/home/yannick/calculs/Fe92 WorkDir=/work1/yannick/Fe92/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe92/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: automolcas at Thu Dec 19 13:23:47 CET 2002 Input File: /home/yannick/calculs/Fe92/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: rasscf at Thu Dec 19 13:23:50 CET 2002 Input File: yannick.temp_interpret.3983 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Dec 19 2002 at 13:23:50 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Dec 18 16:20:42 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 6 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 8 0 -302.93376692 0.00E+00 2 64 2 -0.82E-01 -0.72E-02 0.92 0.00 SX NO 17.54 2 1 6 0 -302.93809602 -0.43E-02 2 64 2 -0.13E-01 0.72E-02 0.92 1.62 QN YES 9.03 3 1 6 0 -302.93929144 -0.12E-02 2 64 2 0.11E-01 0.14E-02 0.92 1.13 QN YES 8.76 4 1 6 0 -302.93940139 -0.11E-03 2 64 2 0.50E-02 0.15E-02 0.92 1.50 QN YES 8.68 5 1 5 0 -302.93943483 -0.33E-04 4 11 2 0.78E-03 -0.90E-03 0.92 1.17 QN YES 8.72 6 1 5 0 -302.93944178 -0.69E-05 2 64 2 -0.14E-02 -0.96E-03 0.92 2.06 LS YES 8.14 7 1 5 0 -302.93944478 -0.30E-05 2 64 2 -0.22E-02 -0.73E-03 0.92 1.16 QN YES 8.95 8 1 5 0 -302.93944849 -0.37E-05 2 64 2 -0.90E-03 -0.87E-03 0.92 2.19 LS YES 8.98 9 1 5 0 -302.93945004 -0.16E-05 2 64 2 0.70E-03 0.28E-03 0.92 1.01 QN YES 9.07 10 1 5 0 -302.93945147 -0.14E-05 2 64 2 0.66E-03 0.42E-03 0.92 2.50 LS YES 8.86 11 1 5 0 -302.93945246 -0.10E-05 2 64 2 0.62E-03 0.44E-03 0.92 1.23 QN YES 8.95 12 1 5 0 -302.93945335 -0.88E-06 6 18 2 0.14E-03 0.41E-03 0.92 1.94 LS YES 8.90 13 1 5 0 -302.93945362 -0.27E-06 2 64 2 -0.41E-03 0.28E-03 0.92 1.01 QN YES 9.07 14 1 4 0 -302.93945422 -0.60E-06 2 64 2 -0.40E-03 0.42E-03 0.92 2.50 LS YES 7.77 15 1 5 0 -302.93945477 -0.55E-06 2 64 2 -0.38E-03 0.34E-03 0.92 1.79 LS YES 6.82 16 1 5 0 -302.93945491 -0.14E-06 2 64 2 -0.36E-03 -0.34E-03 0.92 1.02 QN YES 6.88 17 1 5 0 -302.93945545 -0.54E-06 4 11 2 -0.12E-03 -0.51E-03 0.92 2.50 LS YES 6.90 18 1 5 0 -302.93945579 -0.35E-06 2 64 2 0.47E-03 0.39E-03 0.92 1.12 QN YES 7.27 19 1 4 0 -302.93945619 -0.40E-06 2 64 2 0.33E-03 0.58E-03 0.92 2.50 LS YES 7.45 20 1 4 0 -302.93945644 -0.25E-06 5 99 1 0.14E-03 0.12E-03 0.92 1.10 QN YES 7.17 21 1 4 0 -302.93945660 -0.16E-06 2 62 2 -0.75E-04 0.17E-03 0.92 2.39 LS YES 7.00 22 1 4 0 -302.93945667 -0.69E-07 2 64 2 -0.30E-03 -0.58E-04 0.92 0.90 QN YES 7.18 23 1 4 0 -302.93945673 -0.63E-07 2 64 2 -0.11E-03 -0.57E-04 0.92 1.99 LS YES 7.43 24 1 4 0 -302.93945675 -0.22E-07 2 64 2 0.83E-04 -0.64E-04 0.92 1.05 QN YES 7.32 Convergence after 24 iterations 25 1 4 0 -302.93945677 -0.20E-07 2 64 2 0.62E-04 -0.64E-04 0.92 1.05 QN YES 7.22 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -302.940440 conf/sym 111111 2222 Coeff Weight 3 uu2uuu uuuu 0.98277 0.96583 4 uuu2uu uuuu -0.18484 0.03417 printout of CI-coefficients larger than 0.05 for root 2 energy= -302.938474 conf/sym 111111 2222 Coeff Weight 3 uu2uuu uuuu -0.18484 0.03417 4 uuu2uu uuuu -0.98277 0.96583 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 1.000000 2.000000 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 1.000000 1.000000 Natural orbitals and occupation numbers for root 2 sym 1: 1.000000 1.000000 1.000000 2.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -302.93945677 RASSCF energy for state 2 -302.93847401 Super-CI energy -0.00000001 RASSCF energy change -0.00000002 Max change in MO coefficients 0.106E-03 Max non-diagonal density matrix element -0.640E-04 Maximum BLB matrix element 0.623E-04 (orbital pair 2, 64 in symmetry 2) Norm of electronic gradient 0.117E+00 Final state energy(ies): ------------------------ root number 1 E = -302.94043953 a.u. root number 2 E = -302.93847401 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6260 -4.6158 -3.0709 -3.0642 -3.0581 -3.0521 -1.7171 -1.5529 -1.1179 -0.9829 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.4303 -0.0124 -0.0009 0.0052 0.0003 -0.0002 0.0145 -0.0110 0.0298 0.0297 2 FE1 1s 0.7572 -0.0219 -0.0015 0.0117 0.0018 -0.0001 0.0307 -0.0229 0.0634 0.0616 3 FE1 1s 0.5167 -0.0148 -0.0021 0.0021 -0.0036 -0.0013 0.0208 -0.0180 0.0475 0.0584 4 FE1 1s 0.0254 0.0002 0.0076 -0.0051 0.0052 0.0043 -0.0652 0.0411 -0.0548 -0.0970 5 FE1 1s -0.0169 -0.0009 -0.0077 -0.0027 0.0155 0.0009 0.0131 0.0093 0.0508 0.0050 6 FE1 1s 0.0000 -0.0001 0.0007 0.0000 0.0018 0.0005 0.0008 -0.0003 -0.0012 0.0082 7 FE1 2px -0.0008 0.0000 -0.0450 0.1001 0.0132 -0.0017 -0.0025 -0.0038 -0.0028 -0.0031 8 FE1 2px -0.0050 0.0001 -0.2977 0.6625 0.0871 -0.0112 -0.0170 -0.0266 -0.0197 -0.0220 9 FE1 2px -0.0047 0.0002 -0.1620 0.3604 0.0473 -0.0058 -0.0058 -0.0093 -0.0095 -0.0063 10 FE1 2px -0.0002 -0.0002 -0.0015 0.0077 0.0022 -0.0026 0.0089 0.0186 0.0113 0.0240 11 FE1 2px 0.0000 -0.0005 0.0004 0.0006 0.0006 -0.0009 0.0021 -0.0017 0.0001 -0.0089 12 FE1 2pz -0.0002 0.0000 0.0980 0.0400 0.0305 0.0055 -0.0041 0.0028 -0.0072 -0.0020 13 FE1 2pz -0.0013 -0.0001 0.6480 0.2647 0.2019 0.0362 -0.0286 0.0196 -0.0508 -0.0144 14 FE1 2pz -0.0001 0.0000 0.3558 0.1450 0.1110 0.0199 -0.0112 0.0084 -0.0217 -0.0037 15 FE1 2pz -0.0049 0.0020 0.0006 0.0055 -0.0051 -0.0034 0.0188 -0.0196 0.0088 0.0020 16 FE1 2pz 0.0033 -0.0003 -0.0008 -0.0002 -0.0036 -0.0004 -0.0065 -0.0020 -0.0165 -0.0266 17 FE1 3d0 0.0008 0.0000 -0.0027 0.0016 -0.0002 -0.0001 -0.0020 0.0016 -0.0166 0.0163 18 FE1 3d0 0.0020 -0.0004 -0.0008 0.0002 0.0037 0.0013 -0.0015 0.0019 -0.0094 0.0078 19 FE1 3d0 0.0034 0.0002 0.0070 -0.0003 0.0003 0.0012 -0.0081 0.0011 0.0042 0.0095 20 FE1 3d1+ -0.0007 0.0000 -0.0062 -0.0014 -0.0017 -0.0004 -0.0080 -0.0127 -0.0173 -0.0165 21 FE1 3d1+ 0.0013 -0.0001 -0.0037 -0.0001 -0.0006 -0.0007 -0.0061 -0.0111 -0.0080 -0.0133 22 FE1 3d1+ -0.0002 0.0011 0.0009 0.0001 -0.0010 0.0020 0.0000 -0.0002 -0.0074 -0.0101 23 FE1 3d2+ 0.0002 0.0000 0.0040 -0.0050 -0.0003 0.0001 0.0050 0.0087 0.0078 0.0164 24 FE1 3d2+ 0.0007 -0.0003 0.0023 -0.0029 0.0000 0.0003 0.0031 0.0058 0.0026 0.0096 25 FE1 3d2+ -0.0002 0.0015 -0.0009 0.0023 -0.0008 0.0004 -0.0041 0.0027 0.0073 0.0129 26 FE1 4f0 -0.0001 0.0000 0.0013 0.0010 0.0004 0.0000 -0.0004 0.0002 -0.0001 -0.0011 27 FE1 4f1+ -0.0001 0.0000 -0.0013 -0.0016 -0.0007 -0.0001 0.0004 0.0005 0.0008 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0002 0.0003 0.0001 0.0000 -0.0004 -0.0007 -0.0004 -0.0005 29 FE1 4f3+ -0.0001 0.0000 0.0004 0.0012 0.0004 0.0000 -0.0005 0.0003 -0.0004 -0.0011 30 FE2 1s 0.0123 0.4319 0.0014 0.0012 -0.0041 0.0014 0.0144 -0.0108 0.0282 -0.0331 31 FE2 1s 0.0216 0.7637 0.0024 0.0025 -0.0094 0.0029 0.0308 -0.0225 0.0604 -0.0690 32 FE2 1s 0.0149 0.5115 0.0033 0.0013 -0.0005 0.0012 0.0191 -0.0176 0.0441 -0.0634 33 FE2 1s -0.0014 0.0239 -0.0089 -0.0020 0.0025 -0.0031 -0.0541 0.0369 -0.0410 0.0959 34 FE2 1s 0.0094 -0.0076 0.0072 0.0031 -0.0158 -0.0011 -0.0001 -0.0128 -0.0191 -0.0094 35 FE2 1s 0.0006 0.0010 -0.0002 0.0003 -0.0026 -0.0006 -0.0003 -0.0011 -0.0051 -0.0042 36 FE2 2px 0.0000 -0.0004 0.0017 0.0068 -0.0333 0.1056 -0.0024 -0.0039 -0.0027 0.0036 37 FE2 2px -0.0001 -0.0025 0.0111 0.0452 -0.2208 0.7006 -0.0169 -0.0269 -0.0192 0.0255 38 FE2 2px -0.0001 -0.0024 0.0062 0.0242 -0.1183 0.3736 -0.0052 -0.0091 -0.0095 0.0104 39 FE2 2px 0.0000 -0.0004 0.0001 -0.0002 -0.0038 0.0133 0.0032 0.0189 0.0083 -0.0262 40 FE2 2px 0.0000 0.0001 0.0000 0.0000 -0.0009 0.0007 -0.0009 -0.0016 0.0051 -0.0084 41 FE2 2pz 0.0000 0.0007 -0.0231 -0.0230 0.1003 0.0336 0.0042 -0.0029 0.0071 -0.0020 42 FE2 2pz 0.0003 0.0041 -0.1532 -0.1525 0.6650 0.2227 0.0293 -0.0200 0.0503 -0.0144 43 FE2 2pz 0.0000 0.0026 -0.0827 -0.0822 0.3582 0.1194 0.0108 -0.0080 0.0203 -0.0010 44 FE2 2pz -0.0027 0.0049 -0.0087 -0.0020 0.0035 -0.0002 -0.0117 0.0137 -0.0095 -0.0055 45 FE2 2pz 0.0024 -0.0008 0.0019 0.0014 -0.0056 -0.0010 0.0012 -0.0027 0.0024 -0.0278 46 FE2 3d0 -0.0001 0.0001 -0.0012 -0.0010 0.0034 0.0022 -0.0037 0.0046 -0.0874 -0.1300 47 FE2 3d0 -0.0004 0.0014 -0.0034 -0.0011 -0.0008 0.0008 -0.0029 0.0026 -0.0349 -0.0434 48 FE2 3d0 -0.0022 -0.0039 -0.0030 -0.0008 0.0033 -0.0044 0.0049 -0.0021 0.0200 -0.0453 49 FE2 3d1+ 0.0000 -0.0009 0.0006 0.0006 -0.0028 0.0017 0.0073 0.0147 0.0299 0.0024 50 FE2 3d1+ 0.0000 -0.0001 0.0003 0.0006 -0.0018 0.0015 0.0062 0.0123 0.0139 -0.0058 51 FE2 3d1+ -0.0002 0.0007 0.0002 -0.0003 -0.0009 0.0023 -0.0050 0.0016 -0.0019 -0.0006 52 FE2 3d2+ -0.0001 -0.0005 0.0001 0.0001 0.0000 -0.0019 0.0035 0.0069 -0.0120 -0.0426 53 FE2 3d2+ 0.0000 -0.0001 0.0000 0.0001 0.0001 -0.0008 0.0026 0.0060 -0.0036 -0.0189 54 FE2 3d2+ 0.0003 0.0000 -0.0008 0.0005 -0.0007 0.0024 -0.0013 0.0018 0.0096 -0.0020 55 FE2 4f0 0.0000 0.0001 -0.0019 -0.0017 0.0073 0.0029 0.0006 -0.0004 0.0001 -0.0015 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0002 0.0012 -0.0041 0.0003 0.0006 0.0008 0.0003 57 FE2 4f2+ 0.0000 -0.0001 -0.0002 -0.0007 0.0036 -0.0109 0.0006 0.0010 0.0005 -0.0008 58 FE2 4f3+ 0.0000 0.0000 0.0019 0.0018 -0.0080 -0.0034 -0.0006 0.0005 -0.0005 0.0012 59 H1 1s 0.0000 0.0002 -0.0001 0.0000 -0.0002 -0.0001 -0.0036 0.1128 0.0312 -0.0021 60 H1 1s -0.0008 -0.0012 -0.0003 0.0000 -0.0002 -0.0015 0.0057 0.0095 0.0107 -0.0057 61 H23 1s 0.0003 0.0003 -0.0002 -0.0002 -0.0003 0.0001 -0.1508 -0.0131 0.2834 -0.0135 62 H23 1s -0.0013 -0.0013 -0.0010 0.0003 -0.0013 0.0013 0.0184 -0.0023 0.0283 0.0125 63 O1 1s -0.0006 -0.0009 0.0038 -0.0014 -0.0013 -0.0051 0.0170 -0.4379 -0.0179 -0.0005 64 O1 1s -0.0004 -0.0012 -0.0047 0.0025 0.0001 0.0005 -0.0181 0.5170 0.0171 -0.0029 65 O1 2px -0.0006 -0.0005 0.0037 -0.0012 -0.0012 -0.0038 0.0029 0.0325 0.0640 -0.0048 66 O1 2px 0.0003 0.0002 0.0043 -0.0013 0.0002 -0.0002 0.0008 0.0083 0.0499 -0.0065 67 O1 2px 0.0019 0.0015 0.0002 -0.0021 0.0018 -0.0008 -0.0110 0.0213 -0.0057 0.0015 68 O1 2pz 0.0006 -0.0006 -0.0024 0.0022 -0.0012 -0.0041 0.0003 0.0020 0.0002 -0.0361 69 O1 2pz -0.0002 0.0008 -0.0031 0.0023 -0.0008 -0.0008 -0.0006 0.0027 0.0002 -0.0273 70 O1 2pz 0.0026 0.0003 0.0037 -0.0011 -0.0031 0.0025 -0.0023 -0.0027 -0.0047 0.0239 71 O1 3d0 0.0001 0.0001 0.0001 0.0006 -0.0002 0.0003 0.0004 -0.0060 -0.0008 0.0001 72 O1 3d1+ -0.0003 0.0003 0.0013 -0.0010 0.0006 0.0012 0.0000 -0.0001 0.0001 0.0016 73 O1 3d2+ 0.0002 0.0002 -0.0011 0.0001 0.0003 0.0005 -0.0008 0.0170 0.0012 -0.0003 74 O23 1s -0.0010 -0.0016 0.0050 0.0071 -0.0061 0.0025 0.6536 0.0351 0.0517 0.0010 75 O23 1s -0.0017 -0.0019 -0.0031 -0.0037 0.0004 -0.0007 -0.7367 -0.0477 -0.0814 0.0094 76 O23 2px 0.0005 0.0006 -0.0026 -0.0022 0.0023 -0.0002 0.0230 0.0119 -0.3510 0.0402 77 O23 2px -0.0002 -0.0003 -0.0031 0.0001 -0.0004 0.0023 0.0060 0.0030 -0.2764 0.0344 78 O23 2px -0.0020 0.0007 -0.0001 0.0007 -0.0018 0.0001 0.0262 0.0020 -0.0318 0.0302 79 O23 2py 0.0007 0.0009 -0.0040 -0.0059 0.0042 -0.0020 0.0412 0.0137 -0.6416 0.0166 80 O23 2py -0.0007 -0.0002 -0.0029 -0.0043 0.0000 -0.0006 0.0087 0.0052 -0.5091 0.0215 81 O23 2py -0.0036 -0.0031 0.0007 0.0009 -0.0012 -0.0001 0.0516 -0.0028 -0.0607 0.0091 82 O23 2pz 0.0010 -0.0013 -0.0009 -0.0029 -0.0069 0.0017 0.0000 -0.0007 -0.0164 -0.8191 83 O23 2pz -0.0007 0.0014 -0.0010 -0.0021 -0.0021 0.0005 0.0025 0.0002 -0.0135 -0.6122 84 O23 2pz 0.0041 0.0032 0.0074 0.0034 -0.0056 -0.0008 -0.0071 -0.0045 -0.0257 0.0315 85 O23 3d2- 0.0004 0.0003 -0.0016 -0.0009 0.0007 0.0004 -0.0232 -0.0009 0.0168 -0.0005 86 O23 3d1- 0.0005 -0.0005 -0.0005 -0.0015 -0.0022 0.0007 -0.0004 -0.0001 0.0015 -0.0025 87 O23 3d0 0.0002 0.0001 0.0008 -0.0001 -0.0003 -0.0005 0.0072 0.0005 -0.0149 0.0022 88 O23 3d1+ 0.0003 -0.0003 -0.0007 -0.0002 -0.0010 -0.0005 -0.0002 -0.0001 0.0008 -0.0019 89 O23 3d2+ -0.0002 -0.0002 0.0004 0.0015 -0.0006 0.0008 0.0152 0.0014 -0.0083 0.0004 90 N12 1s 0.0014 0.0000 0.0009 0.0016 0.0007 0.0001 -0.0011 0.0009 -0.0049 -0.0163 91 N12 2px 0.0002 0.0000 -0.0009 -0.0011 -0.0005 0.0000 0.0016 -0.0012 0.0113 0.0397 92 N12 2px -0.0002 -0.0002 -0.0003 -0.0028 -0.0005 -0.0009 -0.0014 -0.0072 0.0072 0.0362 93 N12 2py 0.0002 0.0000 -0.0015 -0.0022 -0.0009 -0.0001 0.0018 -0.0030 0.0189 0.0660 94 N12 2py -0.0002 0.0010 -0.0006 -0.0015 -0.0015 0.0004 -0.0025 -0.0020 0.0151 0.0622 95 N12 2pz 0.0003 0.0000 -0.0011 -0.0017 -0.0007 -0.0001 0.0017 -0.0027 0.0160 0.0558 96 N12 2pz -0.0011 -0.0003 -0.0035 -0.0023 -0.0011 -0.0005 0.0022 -0.0007 0.0117 0.0585 97 N3 1s 0.0006 0.0000 0.0008 -0.0007 0.0001 0.0001 -0.0001 0.0005 -0.0008 -0.0021 98 N3 2px -0.0001 0.0000 0.0010 -0.0006 0.0001 0.0001 -0.0006 0.0005 -0.0019 -0.0065 99 N3 2px -0.0015 0.0000 -0.0020 0.0002 -0.0001 -0.0003 0.0005 -0.0008 0.0016 0.0008 100 N3 2pz 0.0002 0.0000 -0.0007 0.0006 0.0000 0.0000 0.0011 -0.0006 0.0027 0.0104 101 N3 2pz -0.0016 0.0001 -0.0027 0.0016 -0.0005 0.0001 0.0027 -0.0004 0.0001 0.0119 102 N45 1s 0.0000 0.0016 0.0002 0.0004 -0.0020 0.0007 -0.0013 0.0009 -0.0041 0.0163 103 N45 2px 0.0000 0.0001 -0.0003 -0.0003 0.0016 -0.0004 0.0015 -0.0014 0.0092 -0.0394 104 N45 2px -0.0003 -0.0017 -0.0005 -0.0015 0.0037 -0.0028 -0.0013 -0.0071 0.0051 -0.0309 105 N45 2py 0.0000 0.0001 -0.0005 -0.0007 0.0029 -0.0009 0.0021 -0.0031 0.0160 -0.0632 106 N45 2py -0.0002 -0.0025 -0.0016 -0.0009 0.0044 -0.0008 0.0019 -0.0024 0.0168 -0.0638 107 N45 2pz 0.0000 0.0001 0.0004 0.0005 -0.0024 0.0009 -0.0021 0.0029 -0.0122 0.0565 108 N45 2pz 0.0002 -0.0019 0.0009 0.0005 -0.0017 -0.0021 0.0038 -0.0027 -0.0054 0.0383 109 N6 1s 0.0000 0.0008 0.0001 0.0001 -0.0004 -0.0014 -0.0003 0.0007 -0.0021 0.0099 110 N6 2px 0.0000 0.0000 0.0003 0.0002 -0.0008 -0.0025 -0.0014 0.0014 -0.0094 0.0470 111 N6 2px 0.0002 0.0011 0.0005 0.0003 -0.0011 -0.0019 -0.0024 -0.0002 -0.0100 0.0495 112 N6 2pz 0.0000 0.0000 0.0002 0.0001 -0.0005 -0.0018 -0.0014 0.0010 -0.0067 0.0360 113 N6 2pz 0.0000 -0.0004 0.0004 0.0001 -0.0006 -0.0019 -0.0012 -0.0007 -0.0051 0.0304 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9410 -0.8621 -0.8545 -0.8336 -0.8190 -0.7844 -0.7638 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 1.5000 1 FE1 1s -0.0186 -0.0074 0.0054 0.0248 -0.0303 0.0008 0.0027 -0.0018 0.0183 0.0012 2 FE1 1s -0.0386 -0.0151 0.0103 0.0525 -0.0547 0.0012 0.0053 -0.0017 0.0324 0.0014 3 FE1 1s -0.0369 -0.0161 0.0143 0.0470 -0.0933 0.0018 0.0090 -0.0109 0.0557 0.0071 4 FE1 1s 0.0655 0.0125 -0.0098 0.0288 0.0492 0.0865 -0.1368 0.0129 -0.0138 -0.0113 5 FE1 1s -0.0268 0.1550 -0.1099 -0.2616 -0.1149 -0.2915 0.2834 0.0359 -0.0791 -0.0595 6 FE1 1s 0.0019 -0.0016 -0.0144 0.0532 0.0137 0.0048 -0.0384 -0.0108 0.0559 -0.0035 7 FE1 2px -0.0060 -0.0002 -0.0007 0.0061 -0.0035 -0.0010 0.0028 -0.0021 -0.0063 -0.0014 8 FE1 2px -0.0423 -0.0014 -0.0052 0.0437 -0.0247 -0.0068 0.0203 -0.0153 -0.0449 -0.0103 9 FE1 2px -0.0192 -0.0011 -0.0005 0.0249 -0.0223 0.0060 0.0037 0.0140 -0.0413 -0.0013 10 FE1 2px 0.0332 -0.0081 0.0122 -0.0533 0.0119 -0.0156 -0.0780 0.0218 0.0653 0.0285 11 FE1 2px 0.0153 0.0076 -0.0019 -0.0660 0.1099 0.0120 0.0689 -0.0761 0.1808 0.0071 12 FE1 2pz 0.0038 -0.0015 0.0008 0.0026 -0.0065 0.0027 -0.0041 0.0026 0.0034 -0.0008 13 FE1 2pz 0.0269 -0.0104 0.0054 0.0182 -0.0464 0.0189 -0.0289 0.0187 0.0239 -0.0055 14 FE1 2pz 0.0103 -0.0094 0.0018 0.0298 -0.0476 0.0202 -0.0335 -0.0036 0.0331 -0.0001 15 FE1 2pz -0.0271 0.0306 0.0098 -0.1949 0.1306 -0.1147 0.2147 -0.0415 -0.1399 0.0290 16 FE1 2pz 0.0107 -0.0111 0.0291 -0.0629 0.1166 0.0119 0.0372 0.0301 -0.1660 0.0121 17 FE1 3d0 0.0152 -0.0115 0.0142 0.0005 -0.0039 -0.0111 0.0218 0.0059 -0.0297 -0.1635 18 FE1 3d0 0.0106 -0.0037 0.0016 0.0087 0.0046 -0.0042 0.0021 -0.0001 0.0009 -0.0618 19 FE1 3d0 0.0113 -0.0559 0.0117 0.1943 0.0303 0.1006 -0.1602 0.0334 0.0217 -0.0157 20 FE1 3d1+ -0.0438 0.0056 -0.0016 0.0100 0.0200 -0.0178 0.0351 0.6875 0.1386 -0.5037 21 FE1 3d1+ -0.0231 0.0040 -0.0031 0.0004 0.0260 -0.0147 0.0319 0.2093 0.0841 -0.1884 22 FE1 3d1+ -0.0042 0.0169 -0.0101 -0.0351 0.0826 0.0244 0.1075 -0.1327 0.1971 -0.0153 23 FE1 3d2+ 0.0195 -0.0103 0.0055 -0.0164 -0.0134 0.0217 -0.0400 -0.5366 -0.1048 -0.6455 24 FE1 3d2+ 0.0074 -0.0085 0.0054 -0.0018 -0.0223 0.0138 -0.0336 -0.1540 -0.0669 -0.2324 25 FE1 3d2+ 0.0115 -0.0127 -0.0004 0.0167 -0.0299 0.1010 0.0144 0.0497 -0.0259 -0.0094 26 FE1 4f0 -0.0003 0.0006 -0.0008 -0.0002 0.0000 0.0005 -0.0009 0.0009 0.0013 -0.0005 27 FE1 4f1+ 0.0014 0.0001 -0.0004 0.0003 -0.0004 0.0001 0.0001 -0.0003 -0.0001 0.0002 28 FE1 4f2+ -0.0009 0.0004 0.0000 0.0007 0.0000 -0.0004 0.0008 -0.0017 -0.0012 0.0018 29 FE1 4f3+ 0.0001 0.0002 -0.0002 0.0001 -0.0003 0.0005 -0.0008 0.0013 0.0008 0.0016 30 FE2 1s -0.0175 0.0090 0.0114 -0.0333 -0.0227 0.0058 0.0004 -0.0010 0.0018 0.0011 31 FE2 1s -0.0363 0.0179 0.0240 -0.0668 -0.0400 0.0110 0.0000 -0.0019 0.0008 0.0028 32 FE2 1s -0.0347 0.0220 0.0209 -0.0762 -0.0721 0.0175 0.0008 -0.0032 0.0162 0.0006 33 FE2 1s 0.0474 -0.0140 0.0047 -0.0420 -0.0166 -0.0999 0.1610 -0.0070 -0.0518 0.0120 34 FE2 1s 0.0092 -0.1713 0.1110 0.2833 0.1619 0.2988 -0.3017 0.0123 0.0049 0.0454 35 FE2 1s 0.0010 0.0052 0.0051 -0.0482 0.0224 -0.0104 0.0404 0.0116 -0.0683 0.0031 36 FE2 2px -0.0053 -0.0002 0.0028 -0.0035 0.0026 0.0096 -0.0012 0.0001 0.0001 0.0001 37 FE2 2px -0.0380 -0.0013 0.0197 -0.0247 0.0187 0.0688 -0.0085 0.0006 0.0004 0.0007 38 FE2 2px -0.0155 0.0004 0.0099 -0.0044 0.0099 0.0568 0.0111 0.0017 -0.0043 0.0018 39 FE2 2px 0.0318 0.0260 -0.0165 0.0172 -0.0152 -0.0851 0.0577 -0.0452 0.0394 -0.0132 40 FE2 2px 0.0091 0.0066 0.0021 0.0034 -0.0442 -0.2221 -0.1191 0.0064 -0.0300 -0.0068 41 FE2 2pz -0.0034 0.0005 -0.0001 0.0053 0.0066 0.0015 -0.0050 -0.0003 0.0001 0.0004 42 FE2 2pz -0.0239 0.0034 -0.0006 0.0378 0.0472 0.0108 -0.0360 -0.0022 0.0011 0.0032 43 FE2 2pz -0.0076 -0.0047 -0.0038 0.0493 0.0462 0.0084 -0.0372 -0.0017 0.0055 0.0013 44 FE2 2pz 0.0143 -0.0084 0.0552 -0.2329 -0.1023 -0.0773 0.2280 -0.0053 -0.0807 0.0113 45 FE2 2pz -0.0096 -0.0032 0.0354 -0.1100 -0.0629 0.0228 0.0540 0.0006 -0.0381 0.0122 46 FE2 3d0 0.1718 -0.3213 0.7249 0.1029 0.0535 -0.0875 0.1217 -0.0037 -0.0049 0.0121 47 FE2 3d0 0.0653 -0.1186 0.2644 0.0273 0.0238 -0.0369 0.0561 0.0002 -0.0131 0.0063 48 FE2 3d0 0.0000 0.0141 0.0395 -0.1732 0.0022 -0.1125 0.1185 -0.0046 -0.0696 -0.0054 49 FE2 3d1+ 0.1479 0.4292 0.1433 0.1469 -0.0194 0.0428 0.1019 -0.0062 0.0117 -0.0272 50 FE2 3d1+ 0.0638 0.1523 0.0436 0.0653 -0.0013 0.0622 0.0773 -0.0066 0.0075 -0.0091 51 FE2 3d1+ 0.0117 0.0185 0.0028 -0.0045 0.0394 0.1630 0.1471 -0.0539 0.0755 0.0004 52 FE2 3d2+ -0.1146 -0.6122 -0.2235 -0.1397 0.0214 0.0249 0.0003 0.0052 -0.0099 0.0313 53 FE2 3d2+ -0.0355 -0.2220 -0.0821 -0.0453 0.0113 0.0454 0.0337 -0.0036 0.0034 0.0097 54 FE2 3d2+ 0.0091 -0.0294 -0.0148 0.0432 -0.0224 0.0710 0.0097 0.0559 -0.1039 -0.0044 55 FE2 4f0 0.0005 -0.0004 0.0018 0.0008 0.0009 0.0012 -0.0004 0.0001 0.0000 -0.0002 56 FE2 4f1+ 0.0015 0.0008 -0.0011 0.0002 -0.0001 -0.0004 -0.0006 0.0001 0.0000 0.0003 57 FE2 4f2+ 0.0009 -0.0019 -0.0015 0.0008 0.0000 -0.0013 0.0001 0.0001 0.0002 -0.0003 58 FE2 4f3+ 0.0004 0.0007 0.0003 -0.0003 -0.0008 -0.0005 0.0012 -0.0001 0.0000 0.0000 59 H1 1s -0.2084 0.0281 0.0729 0.0221 0.0243 0.0016 0.0080 -0.0176 -0.0130 0.0087 60 H1 1s -0.0766 0.0217 0.0235 -0.0037 0.0680 -0.0797 -0.0155 -0.0434 0.0454 0.0054 61 H23 1s 0.0592 -0.0440 0.0219 0.0002 0.0208 -0.0118 0.0043 0.0259 -0.0064 -0.0188 62 H23 1s 0.0075 -0.0182 -0.0041 0.0304 0.0480 0.0592 0.0151 0.0622 -0.1152 -0.0120 63 O1 1s -0.0486 0.0133 0.0196 0.0060 0.0311 -0.0176 -0.0024 -0.0378 -0.0032 0.0059 64 O1 1s 0.0774 -0.0161 -0.0559 -0.0309 -0.0193 -0.0371 -0.0203 0.0529 0.0666 -0.0172 65 O1 2px -0.4524 0.0603 0.1456 0.0409 0.0633 -0.0080 0.0077 -0.0457 -0.0199 0.0144 66 O1 2px -0.3721 0.0438 0.1395 0.0374 0.0252 0.0236 0.0149 -0.0569 -0.0400 0.0145 67 O1 2px -0.0663 -0.0034 0.0351 0.0283 -0.0507 0.0976 0.0265 0.0127 -0.0760 0.0010 68 O1 2pz 0.0266 0.0488 0.1212 -0.2613 0.0715 0.2119 -0.4363 0.0670 0.0203 0.0133 69 O1 2pz 0.0214 0.0444 0.0942 -0.2206 0.0689 0.1888 -0.3329 0.0685 0.0368 0.0097 70 O1 2pz 0.0087 -0.0609 0.0270 0.2329 -0.0228 0.0557 -0.3436 0.0663 -0.0363 -0.0010 71 O1 3d0 0.0096 -0.0023 -0.0048 -0.0017 -0.0003 -0.0007 -0.0010 0.0010 0.0013 -0.0015 72 O1 3d1+ 0.0002 -0.0005 -0.0009 0.0031 -0.0018 -0.0019 -0.0027 0.0018 -0.0020 -0.0003 73 O1 3d2+ -0.0125 0.0013 0.0051 0.0014 0.0009 -0.0005 0.0009 -0.0013 0.0001 0.0002 74 O23 1s 0.0436 -0.0218 -0.0048 0.0095 0.0400 0.0077 0.0016 0.0595 -0.0373 -0.0134 75 O23 1s -0.0775 0.0589 -0.0072 0.0072 -0.0657 0.0504 0.0065 -0.0985 0.0186 0.0510 76 O23 2px -0.0413 0.1011 0.0068 -0.0039 -0.0287 -0.0263 0.0002 0.0252 -0.1286 0.1076 77 O23 2px -0.0450 0.0775 -0.0056 0.0094 -0.0097 0.0083 0.0046 0.0135 -0.1211 0.0780 78 O23 2px -0.0340 -0.0113 -0.0265 0.0833 -0.0459 0.2372 0.0578 0.0758 -0.1853 0.0026 79 O23 2py -0.1444 0.0464 -0.0386 -0.0082 -0.0565 0.0323 -0.0093 -0.0665 0.0676 -0.0268 80 O23 2py -0.1236 0.0556 -0.0462 0.0000 -0.0188 0.0354 0.0002 -0.0662 0.0180 -0.0046 81 O23 2py -0.0333 0.0279 -0.0228 -0.0129 0.0559 -0.0352 0.0034 -0.0716 0.0706 0.0063 82 O23 2pz -0.0210 0.0624 -0.1718 0.2442 -0.0165 0.0606 -0.0807 -0.0685 0.0514 -0.0182 83 O23 2pz -0.0193 0.0482 -0.1379 0.1856 -0.0292 0.0243 -0.0722 -0.0599 0.0151 -0.0097 84 O23 2pz 0.0139 -0.1368 0.0169 0.4489 0.1281 0.3690 -0.2934 -0.0640 0.3361 0.0246 85 O23 3d2- 0.0072 -0.0020 0.0041 0.0004 0.0000 -0.0011 0.0009 0.0036 0.0007 0.0002 86 O23 3d1- 0.0009 0.0020 0.0023 -0.0028 -0.0013 -0.0033 -0.0003 0.0035 -0.0041 -0.0017 87 O23 3d0 -0.0048 0.0057 -0.0034 0.0005 0.0006 0.0017 -0.0007 -0.0003 -0.0007 0.0033 88 O23 3d1+ -0.0004 -0.0032 -0.0002 -0.0036 0.0005 0.0004 0.0009 0.0021 -0.0010 0.0036 89 O23 3d2+ 0.0007 0.0059 -0.0017 0.0010 -0.0002 -0.0003 -0.0002 -0.0028 0.0016 0.0045 90 N12 1s 0.0060 0.0171 -0.0072 -0.0586 0.1010 -0.0329 0.0493 -0.0124 0.0058 -0.0018 91 N12 2px -0.0125 -0.0429 0.0187 0.1434 -0.2427 0.0843 -0.1243 0.0395 -0.0156 -0.0058 92 N12 2px -0.0203 -0.0551 0.0216 0.1934 -0.2664 0.0788 -0.1594 0.1000 -0.1260 0.0084 93 N12 2py -0.0239 -0.0745 0.0303 0.2555 -0.4241 0.1435 -0.2090 0.0699 -0.0380 0.0152 94 N12 2py -0.0142 -0.0821 0.0336 0.2623 -0.3642 0.1702 -0.2118 0.0972 -0.0333 -0.0034 95 N12 2pz -0.0202 -0.0611 0.0250 0.2083 -0.3445 0.1157 -0.1672 0.0555 -0.0324 -0.0012 96 N12 2pz -0.0201 -0.0635 0.0265 0.2254 -0.4129 0.1265 -0.2139 0.0823 0.0058 0.0157 97 N3 1s 0.0010 0.0004 -0.0007 -0.0013 0.0029 -0.0001 -0.0007 0.0289 -0.1056 -0.0020 98 N3 2px 0.0019 0.0024 -0.0027 -0.0066 0.0106 -0.0008 0.0018 0.0718 -0.2848 -0.0002 99 N3 2px -0.0062 0.0014 -0.0033 0.0039 -0.0516 0.0076 -0.0044 0.0924 -0.2116 -0.0033 100 N3 2pz -0.0024 -0.0020 0.0043 0.0035 -0.0055 -0.0031 0.0026 -0.1716 0.5633 0.0102 101 N3 2pz -0.0030 -0.0017 0.0039 0.0007 -0.0176 0.0102 0.0129 -0.1944 0.5141 0.0085 102 N45 1s 0.0058 -0.0090 -0.0111 0.0670 0.0593 -0.0628 -0.0768 0.0004 0.0002 -0.0009 103 N45 2px -0.0156 0.0123 0.0199 -0.1653 -0.1426 0.1532 0.1912 -0.0009 -0.0040 0.0025 104 N45 2px -0.0161 0.0313 0.0347 -0.1713 -0.0952 0.2667 0.2500 -0.0197 0.0185 0.0038 105 N45 2py -0.0223 0.0455 0.0454 -0.2808 -0.2421 0.2780 0.3284 0.0008 -0.0074 0.0034 106 N45 2py -0.0179 0.0243 0.0379 -0.2512 -0.2009 0.2330 0.2984 0.0161 -0.0458 -0.0010 107 N45 2pz 0.0182 -0.0212 -0.0477 0.2305 0.1953 -0.2321 -0.2711 -0.0002 0.0056 -0.0038 108 N45 2pz 0.0222 -0.0577 -0.0233 0.2838 0.2626 -0.2602 -0.3597 0.0069 -0.0045 -0.0056 109 N6 1s 0.0042 -0.0087 -0.0056 0.0387 0.0439 0.0733 0.0152 -0.0009 0.0012 0.0012 110 N6 2px 0.0195 -0.0411 -0.0223 0.1889 0.2100 0.3672 0.0764 -0.0022 0.0018 0.0057 111 N6 2px 0.0112 -0.0462 -0.0242 0.1817 0.1917 0.4346 0.1002 0.0001 0.0046 0.0072 112 N6 2pz 0.0110 -0.0319 -0.0245 0.1306 0.1486 0.2686 0.0563 -0.0003 -0.0003 0.0041 113 N6 2pz 0.0139 -0.0343 -0.0111 0.1534 0.1871 0.2996 0.0591 -0.0096 0.0131 0.0050 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1876 -0.1769 -0.1608 -0.1488 -0.1205 -0.1078 -0.1025 Occ. No. 1.5000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0019 0.0042 0.0343 -0.0070 0.0132 -0.0012 0.0005 -0.0223 0.0018 -0.0211 2 FE1 1s 0.0028 0.0079 0.0779 -0.0135 0.0303 -0.0013 0.0013 -0.0448 0.0018 -0.0470 3 FE1 1s 0.0108 0.0123 0.0677 -0.0249 0.0249 -0.0063 0.0009 -0.0676 0.0135 -0.0472 4 FE1 1s -0.0700 0.0048 -0.3019 0.0979 -0.1701 -0.0230 0.0468 0.5752 -0.0912 0.1957 5 FE1 1s 0.0244 -0.0688 -0.2366 -2.6136 0.5170 0.0813 -0.4576 -0.0423 3.1958 1.0932 6 FE1 1s -0.0062 0.0031 -0.1212 0.2453 -0.3743 0.0842 0.2534 -1.5122 3.2696 -1.0778 7 FE1 2px 0.0011 -0.0024 -0.0046 0.0012 0.0015 -0.0015 -0.0016 0.0023 -0.0005 -0.0004 8 FE1 2px 0.0080 -0.0168 -0.0334 0.0086 0.0106 -0.0112 -0.0114 0.0168 -0.0039 -0.0031 9 FE1 2px 0.0011 -0.0079 -0.0079 0.0052 -0.0101 0.0039 -0.0087 0.0180 -0.0024 -0.0022 10 FE1 2px -0.0272 0.0089 0.0946 -0.0144 0.2027 -0.1808 0.1480 -0.3103 -0.0674 0.1850 11 FE1 2px 0.0005 0.0349 0.2845 -0.2343 -0.5670 0.2194 1.7068 0.5628 0.3323 -0.0488 12 FE1 2pz 0.0001 0.0007 -0.0019 -0.0031 0.0018 0.0039 -0.0001 -0.0009 0.0030 0.0012 13 FE1 2pz 0.0005 0.0053 -0.0139 -0.0226 0.0134 0.0279 -0.0007 -0.0068 0.0216 0.0087 14 FE1 2pz -0.0038 0.0050 -0.0355 0.0035 -0.0130 -0.0029 -0.0007 0.0071 0.0094 0.0276 15 FE1 2pz 0.0479 -0.0264 0.2482 -0.0943 0.1642 0.1325 0.0046 -0.1808 -0.0810 -0.2076 16 FE1 2pz 0.0049 -0.0156 0.0386 1.3362 -0.6044 -0.9982 0.1110 0.5874 -1.7658 0.2670 17 FE1 3d0 -0.8306 -0.0009 0.0138 -0.0158 0.0170 0.0189 -0.0049 -0.0328 0.0195 -0.0127 18 FE1 3d0 -0.3128 0.0016 -0.0007 0.0054 0.0064 0.0133 -0.0020 -0.0113 0.0012 -0.0085 19 FE1 3d0 -0.0434 0.0206 -0.0095 0.1945 -0.0513 0.0162 0.0232 0.1054 -0.0825 0.0151 20 FE1 3d1+ 0.0974 0.0822 0.0239 0.0157 -0.0144 -0.0205 -0.0239 0.0075 -0.0208 0.0111 21 FE1 3d1+ 0.0380 0.0327 0.0031 0.0043 -0.0173 -0.0001 -0.0100 0.0163 -0.0009 -0.0075 22 FE1 3d1+ 0.0101 0.0366 -0.0911 0.0274 0.1058 0.0683 -0.3214 0.0495 -0.0035 -0.1678 23 FE1 3d2+ 0.1284 0.1442 -0.0136 -0.0029 0.0057 0.0040 0.0016 0.0132 0.0072 -0.0208 24 FE1 3d2+ 0.0452 0.0391 -0.0020 -0.0022 0.0058 -0.0053 -0.0071 -0.0136 -0.0006 0.0109 25 FE1 3d2+ -0.0020 0.0211 -0.0054 0.0100 -0.0535 0.0729 0.1570 0.3769 0.0647 -0.3712 26 FE1 4f0 0.0006 0.0003 0.0007 0.0001 0.0002 -0.0002 -0.0001 -0.0002 -0.0006 -0.0006 27 FE1 4f1+ 0.0022 0.0002 0.0001 0.0000 0.0001 -0.0001 0.0000 -0.0007 -0.0001 0.0004 28 FE1 4f2+ -0.0004 0.0009 0.0003 -0.0001 -0.0002 0.0001 0.0006 0.0000 0.0001 0.0001 29 FE1 4f3+ -0.0005 -0.0002 0.0008 0.0000 0.0000 -0.0005 0.0000 0.0001 -0.0003 -0.0001 30 FE2 1s 0.0009 0.0014 0.0204 0.0118 0.0056 -0.0087 -0.0004 -0.0122 -0.0088 -0.0125 31 FE2 1s 0.0036 0.0023 0.0457 0.0266 0.0140 -0.0149 -0.0014 -0.0268 -0.0186 -0.0295 32 FE2 1s -0.0060 0.0053 0.0391 0.0237 0.0056 -0.0345 0.0013 -0.0286 -0.0236 -0.0202 33 FE2 1s 0.0196 -0.0196 -0.2480 -0.1704 -0.0884 -0.0390 -0.0790 0.2543 0.3938 0.1377 34 FE2 1s -0.0091 0.0338 -0.3366 2.6314 -0.5420 -0.5709 0.3149 1.0629 -2.3427 0.7379 35 FE2 1s 0.0068 -0.0100 -0.0691 -0.5715 -0.2074 0.0073 -0.0517 0.4229 -3.9123 -0.2182 36 FE2 2px -0.0003 -0.0013 -0.0022 -0.0004 0.0022 -0.0012 0.0019 0.0006 0.0004 0.0001 37 FE2 2px -0.0020 -0.0090 -0.0158 -0.0031 0.0161 -0.0087 0.0138 0.0041 0.0030 0.0009 38 FE2 2px -0.0014 -0.0006 -0.0034 -0.0024 -0.0057 0.0017 0.0053 0.0097 0.0048 -0.0003 39 FE2 2px 0.0134 -0.0008 -0.0134 0.0406 0.1971 -0.0761 -0.0474 -0.2580 -0.1244 0.1221 40 FE2 2px 0.0044 -0.0205 0.0859 0.0466 -0.6201 0.4580 -1.9788 -0.0593 0.0636 0.0437 41 FE2 2pz 0.0014 0.0002 0.0033 -0.0017 -0.0003 -0.0024 -0.0004 -0.0011 -0.0001 -0.0020 42 FE2 2pz 0.0101 0.0016 0.0237 -0.0122 -0.0019 -0.0173 -0.0029 -0.0080 -0.0006 -0.0146 43 FE2 2pz 0.0004 0.0032 0.0220 0.0221 0.0086 0.0102 -0.0012 -0.0104 -0.0223 -0.0264 44 FE2 2pz 0.0323 -0.0271 -0.1264 -0.2764 -0.0820 -0.2726 -0.0154 0.0911 0.3190 0.2770 45 FE2 2pz 0.0105 -0.0029 -0.1718 1.4782 -0.0088 1.0664 0.3367 0.1267 -2.4233 -0.2568 46 FE2 3d0 0.0628 -0.0038 0.0093 0.0172 0.0066 0.0177 0.0084 -0.0031 -0.0351 -0.0127 47 FE2 3d0 0.0293 -0.0022 0.0076 -0.0063 0.0096 0.0096 0.0023 0.0078 -0.0076 -0.0156 48 FE2 3d0 0.0101 -0.0391 0.0016 -0.1801 0.0175 0.1093 0.0107 -0.1954 0.1057 0.2059 49 FE2 3d1+ 0.0083 -0.0718 0.0240 -0.0016 -0.0089 -0.0154 0.0699 -0.0900 -0.0258 0.1179 50 FE2 3d1+ 0.0045 -0.0212 0.0147 -0.0003 0.0082 -0.0202 0.0587 -0.0765 -0.0223 0.0905 51 FE2 3d1+ 0.0079 0.0217 0.0096 -0.0046 -0.0760 0.0690 -0.3805 -0.0927 0.0062 0.0626 52 FE2 3d2+ -0.0014 0.1030 0.0285 -0.0045 -0.0080 -0.0148 0.0661 -0.0517 -0.0165 0.0615 53 FE2 3d2+ 0.0004 0.0373 0.0133 -0.0075 0.0004 -0.0154 0.0496 -0.0498 -0.0112 0.0618 54 FE2 3d2+ 0.0008 0.0057 0.0408 0.0539 -0.0646 0.0770 -0.1934 0.2386 0.0216 -0.2974 55 FE2 4f0 -0.0008 0.0001 -0.0005 -0.0001 -0.0001 0.0005 0.0001 0.0003 -0.0003 0.0007 56 FE2 4f1+ -0.0001 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0002 -0.0009 -0.0003 0.0011 57 FE2 4f2+ 0.0001 -0.0008 -0.0001 -0.0001 0.0001 -0.0001 0.0005 0.0002 0.0000 -0.0001 58 FE2 4f3+ 0.0002 -0.0001 0.0003 0.0002 0.0000 -0.0005 -0.0002 0.0000 0.0003 -0.0003 59 H1 1s -0.0156 0.0072 -0.0184 -0.0053 -0.0093 0.0208 0.0103 -0.0052 0.0042 0.0542 60 H1 1s -0.0025 0.0048 0.0348 -0.0047 -0.0021 0.0252 -0.0215 0.0731 0.0284 -0.2130 61 H23 1s -0.0215 -0.0141 -0.1333 -0.0139 0.0121 0.0543 -0.0072 0.0964 0.0498 0.0172 62 H23 1s -0.0071 -0.0162 -0.1903 0.0229 0.1306 0.0355 -0.0108 -0.0519 -0.0266 0.0195 63 O1 1s -0.0064 0.0115 -0.0294 -0.0159 -0.0436 0.0468 0.0142 -0.0087 0.0057 0.0746 64 O1 1s 0.0268 -0.0169 0.0590 0.0539 0.2010 -0.1951 -0.0192 -0.0530 -0.0468 -0.1994 65 O1 2px -0.0230 0.0194 -0.0176 0.0117 0.0532 -0.0255 -0.0006 0.0431 0.0049 -0.0756 66 O1 2px -0.0338 0.0124 -0.0441 0.0073 0.0725 -0.0843 0.0054 0.0317 0.0090 -0.0436 67 O1 2px -0.0170 -0.0093 -0.1517 -0.0179 0.1186 -0.2002 0.1771 -0.5293 -0.0982 1.1934 68 O1 2pz -0.0365 0.0027 0.0084 -0.0225 0.0051 0.0053 -0.0455 -0.0134 -0.0135 0.0078 69 O1 2pz -0.0300 0.0056 0.0077 -0.0330 0.0104 0.0247 -0.0596 -0.0082 -0.0178 -0.0055 70 O1 2pz -0.0230 0.0028 -0.0111 0.3630 -0.0875 -0.1303 -0.4116 -0.0361 -0.2042 0.0455 71 O1 3d0 0.0016 -0.0004 0.0020 -0.0004 -0.0037 0.0000 -0.0004 -0.0007 0.0000 0.0013 72 O1 3d1+ -0.0009 -0.0004 0.0005 0.0014 -0.0007 -0.0006 0.0026 -0.0006 -0.0007 0.0012 73 O1 3d2+ -0.0015 0.0001 -0.0006 0.0009 0.0037 -0.0027 0.0002 0.0006 0.0004 -0.0006 74 O23 1s -0.0084 -0.0227 -0.2170 -0.0204 0.0110 0.0620 -0.0009 0.0920 0.0390 0.0366 75 O23 1s 0.0252 0.0526 0.7528 0.0740 -0.1161 -0.2026 -0.0157 -0.2527 -0.1434 -0.2486 76 O23 2px 0.0011 0.8135 -0.1602 -0.0063 0.0842 -0.0323 0.0149 -0.0440 0.0097 0.0544 77 O23 2px 0.0112 0.5613 -0.1422 -0.0023 0.0983 0.0037 0.0145 -0.0828 0.0025 0.0870 78 O23 2px 0.0106 0.0435 0.3845 0.2090 0.3233 -0.0411 0.1329 0.0832 -0.4060 -0.8713 79 O23 2py 0.0346 -0.4318 -0.0693 -0.0204 -0.0058 0.0463 0.0069 0.1131 0.0489 -0.0957 80 O23 2py 0.0373 -0.3076 -0.0779 -0.0068 0.0830 0.0866 0.0151 0.1161 0.0273 -0.1744 81 O23 2py 0.0213 -0.0121 0.4815 0.0844 0.2836 -0.2347 0.0836 -1.5891 -0.6305 0.6870 82 O23 2pz -0.0642 0.0461 0.0429 -0.0756 0.0226 0.0286 0.0583 0.0205 -0.0033 -0.0232 83 O23 2pz -0.0563 0.0327 0.0711 -0.1063 0.0263 0.0496 0.0805 0.0328 -0.0117 -0.0302 84 O23 2pz -0.0460 0.0931 -0.2294 0.6894 -0.1020 -0.4503 0.2758 0.2516 -0.1028 -0.1829 85 O23 3d2- -0.0040 -0.0044 -0.0010 0.0005 -0.0023 0.0000 -0.0018 0.0025 0.0019 0.0037 86 O23 3d1- 0.0017 -0.0010 0.0002 -0.0023 -0.0004 -0.0006 0.0011 0.0010 -0.0012 0.0017 87 O23 3d0 0.0035 0.0002 -0.0034 0.0005 0.0006 -0.0062 0.0003 0.0002 -0.0014 -0.0021 88 O23 3d1+ 0.0002 -0.0005 0.0022 -0.0022 0.0003 -0.0003 0.0050 0.0002 -0.0006 0.0026 89 O23 3d2+ 0.0017 -0.0059 0.0058 -0.0008 -0.0008 0.0004 0.0015 -0.0081 -0.0020 0.0038 90 N12 1s 0.0027 -0.0025 0.0267 -0.0206 0.0375 0.0159 -0.0054 -0.0223 0.0089 -0.0271 91 N12 2px -0.0013 0.0095 -0.0069 -0.0075 -0.0471 0.0295 0.0542 0.0009 0.0045 0.0772 92 N12 2px -0.0132 -0.0141 0.0157 -0.0004 0.0006 0.0131 0.0415 -0.1396 -0.0284 0.2679 93 N12 2py -0.0062 0.0091 -0.0770 0.0199 -0.0202 0.0059 -0.0464 0.0709 -0.0072 0.0253 94 N12 2py -0.0226 0.0197 -0.0642 0.0371 0.0535 0.0731 -0.1358 0.2146 0.0008 -0.1057 95 N12 2pz -0.0181 0.0086 -0.0507 0.0635 -0.0576 -0.0893 -0.0083 0.0694 -0.0808 0.0842 96 N12 2pz -0.0038 0.0090 -0.0947 0.0514 -0.0240 -0.1052 -0.0536 0.0636 -0.1388 0.1604 97 N3 1s 0.0034 -0.0128 0.0443 -0.0138 0.0047 0.0154 0.0086 -0.0058 0.0053 -0.0125 98 N3 2px -0.0006 -0.0361 0.0684 0.0262 -0.0445 -0.0443 0.0057 0.0886 -0.0526 -0.0122 99 N3 2px 0.0054 -0.0274 0.0336 0.0679 -0.0564 -0.1428 -0.0697 0.1743 -0.1449 -0.0271 100 N3 2pz -0.0169 0.0704 -0.1382 0.0251 -0.0168 -0.0245 -0.0039 0.0776 -0.0294 0.0342 101 N3 2pz -0.0049 0.0674 -0.1932 0.0167 -0.0252 -0.0059 0.0017 0.1771 -0.0342 0.0343 102 N45 1s -0.0015 -0.0047 0.0135 0.0308 0.0208 0.0064 0.0111 -0.0172 -0.0197 -0.0093 103 N45 2px 0.0037 0.0133 -0.0125 -0.0012 -0.0395 0.0449 -0.0583 -0.0192 -0.0050 0.0665 104 N45 2px 0.0022 0.0162 -0.0168 0.0262 0.0150 0.1002 -0.0268 -0.1676 -0.0860 0.2331 105 N45 2py 0.0057 0.0190 -0.0440 -0.0160 -0.0004 0.0326 0.0428 0.0678 0.0147 -0.0228 106 N45 2py 0.0030 0.0111 -0.0395 0.0531 0.0568 0.1491 0.1303 0.1697 -0.0376 -0.1786 107 N45 2pz -0.0058 -0.0172 0.0208 0.0569 0.0125 0.0584 0.0123 -0.0209 -0.1021 -0.0359 108 N45 2pz -0.0131 -0.0305 0.0435 0.0028 -0.0285 -0.0712 -0.0180 -0.1354 -0.0639 0.0867 109 N6 1s -0.0011 0.0066 0.0113 0.0168 -0.0016 0.0127 -0.0106 -0.0015 -0.0083 -0.0129 110 N6 2px -0.0047 0.0324 0.0370 0.0108 -0.0100 -0.0145 -0.0165 0.0074 0.0047 -0.0540 111 N6 2px -0.0042 0.0405 0.0265 -0.0074 0.0179 -0.1160 0.0458 0.0646 0.0471 -0.1601 112 N6 2pz -0.0041 0.0229 0.0066 0.0312 0.0199 0.0293 0.0099 -0.0266 -0.0613 0.0041 113 N6 2pz -0.0054 0.0243 0.0066 0.0111 0.0465 -0.0234 0.0249 -0.0764 -0.0661 0.0484 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0697 -0.0622 -0.0592 -0.0363 -0.0310 -0.0276 -0.0229 -0.0150 -0.0092 0.0181 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0183 -0.0001 -0.0088 0.0060 -0.0054 -0.0090 -0.0134 0.0003 -0.0232 -0.0357 2 FE1 1s 0.0373 0.0033 -0.0158 -0.0005 -0.0176 -0.0263 -0.0211 0.0027 -0.0428 -0.0716 3 FE1 1s 0.0542 -0.0126 -0.0333 0.0685 0.0098 0.0033 -0.0652 -0.0062 -0.0894 -0.1136 4 FE1 1s 0.0168 0.6066 -0.1285 -0.8843 -0.9430 -1.0536 0.8132 0.5756 0.8466 0.5984 5 FE1 1s -1.7057 1.2899 1.1868 0.2118 2.2495 2.0579 0.2743 -4.3917 1.1783 -2.6882 6 FE1 1s -1.4654 1.2974 1.0961 -0.7326 0.4374 0.7932 0.3518 -1.7082 0.6423 -0.7543 7 FE1 2px -0.0026 0.0004 0.0010 -0.0006 0.0050 -0.0004 0.0011 0.0004 -0.0014 0.0027 8 FE1 2px -0.0188 0.0025 0.0072 -0.0043 0.0364 -0.0030 0.0080 0.0028 -0.0102 0.0198 9 FE1 2px -0.0095 0.0076 -0.0068 -0.0003 0.0266 0.0036 -0.0045 0.0097 0.0085 0.0023 10 FE1 2px -0.1311 -0.1312 0.1251 -0.0141 -0.5435 0.0631 0.2641 -0.1370 -0.1278 -0.0530 11 FE1 2px 0.5008 -0.5440 1.0337 0.5856 0.7501 -0.4894 0.5247 -0.3424 -1.4680 0.2920 12 FE1 2pz 0.0041 -0.0005 -0.0021 -0.0003 -0.0016 -0.0075 0.0034 0.0017 0.0008 0.0008 13 FE1 2pz 0.0298 -0.0035 -0.0154 -0.0026 -0.0117 -0.0545 0.0246 0.0122 0.0058 0.0057 14 FE1 2pz 0.0148 -0.0214 -0.0112 0.0146 0.0124 0.0005 0.0035 -0.0270 0.0109 -0.0189 15 FE1 2pz -0.2227 0.0631 0.2351 -0.0229 0.2102 0.3055 -0.2201 0.3039 -0.4726 0.5430 16 FE1 2pz 1.7381 -0.5334 -1.3683 0.8578 -1.1336 -2.3291 0.0630 2.2024 -0.3327 1.4908 17 FE1 3d0 0.0035 -0.0304 -0.0314 0.0788 0.0112 -0.0154 -0.0176 0.0057 0.0061 0.0296 18 FE1 3d0 0.0070 -0.0133 -0.0182 0.0426 0.0026 -0.0296 0.0127 0.0005 0.0438 0.0227 19 FE1 3d0 -0.1185 -0.3911 0.1331 -0.4260 -0.1250 0.7463 -0.2240 -0.3398 -0.0311 -0.8586 20 FE1 3d1+ -0.0801 -0.0060 0.0155 -0.0034 0.0035 -0.0031 0.0243 0.0130 -0.0012 0.0022 21 FE1 3d1+ -0.0253 -0.0095 0.0133 0.0057 0.0216 -0.0163 0.0101 0.0046 -0.0097 0.0016 22 FE1 3d1+ 0.0647 0.1440 -0.2797 0.0244 -0.2849 0.2032 -0.1368 0.0380 0.1957 -0.1806 23 FE1 3d2+ -0.0274 -0.0220 0.0148 0.0209 0.0085 -0.0410 0.0107 0.0117 -0.0152 -0.0072 24 FE1 3d2+ -0.0233 -0.0094 0.0088 -0.0023 0.0234 -0.0244 0.0201 0.0095 -0.0051 0.0102 25 FE1 3d2+ 0.1357 -0.0487 -0.0321 0.1838 -0.4500 0.1656 -0.1290 -0.1646 -0.1081 -0.1967 26 FE1 4f0 -0.0006 0.0008 0.0003 -0.0004 0.0000 0.0009 -0.0006 -0.0001 -0.0018 -0.0010 27 FE1 4f1+ 0.0005 0.0000 -0.0007 -0.0001 0.0002 0.0002 0.0001 -0.0005 -0.0013 -0.0013 28 FE1 4f2+ 0.0009 0.0003 0.0000 -0.0004 -0.0008 0.0009 -0.0011 -0.0001 0.0018 0.0007 29 FE1 4f3+ 0.0003 0.0009 0.0002 -0.0013 -0.0008 0.0000 0.0000 -0.0001 0.0000 -0.0007 30 FE2 1s 0.0001 -0.0105 0.0115 -0.0089 0.0087 0.0076 -0.0088 -0.0171 -0.0115 0.0007 31 FE2 1s 0.0027 -0.0306 0.0271 -0.0280 0.0172 0.0082 -0.0132 -0.0317 -0.0160 -0.0050 32 FE2 1s -0.0091 0.0041 0.0207 0.0111 0.0291 0.0531 -0.0448 -0.0662 -0.0643 0.0278 33 FE2 1s 0.2823 -0.5554 0.0243 -0.7315 -0.3874 -0.9449 0.7296 0.1570 1.0814 -0.6410 34 FE2 1s 1.8064 -1.3304 -2.0038 1.4111 -1.8562 -1.3395 -1.2061 3.5858 -2.2691 2.1524 35 FE2 1s 1.2549 -1.2236 -0.7293 0.4245 -0.3719 -0.6378 -0.2733 1.9315 -0.5367 0.9900 36 FE2 2px -0.0014 0.0001 0.0006 -0.0002 0.0049 -0.0038 -0.0023 0.0006 -0.0014 0.0002 37 FE2 2px -0.0103 0.0005 0.0043 -0.0015 0.0358 -0.0272 -0.0170 0.0043 -0.0103 0.0013 38 FE2 2px -0.0075 -0.0101 0.0103 0.0085 0.0127 -0.0187 -0.0026 -0.0111 -0.0247 -0.0041 39 FE2 2px 0.0429 0.2275 -0.2518 -0.1236 -0.2299 0.4101 0.2744 0.2832 0.5165 0.0319 40 FE2 2px 0.3528 0.6480 -0.1766 -0.6531 1.5631 -0.3896 -1.1909 0.3088 0.5519 0.3448 41 FE2 2pz -0.0020 0.0019 -0.0014 0.0026 -0.0012 0.0035 -0.0049 0.0038 -0.0041 -0.0001 42 FE2 2pz -0.0146 0.0142 -0.0099 0.0192 -0.0085 0.0254 -0.0354 0.0280 -0.0300 -0.0004 43 FE2 2pz -0.0066 -0.0091 0.0058 -0.0094 -0.0006 0.0173 -0.0044 -0.0013 0.0168 -0.0206 44 FE2 2pz 0.2398 -0.0473 0.0109 -0.1067 -0.0354 -0.6479 0.2683 0.0312 -0.0765 0.3643 45 FE2 2pz 0.6912 -0.4990 -0.8431 0.3361 -0.8369 -0.0096 -0.8838 3.0697 -1.7396 1.4541 46 FE2 3d0 -0.0147 0.0576 -0.0175 0.0637 0.0081 0.0027 0.0042 -0.0563 0.0193 -0.0222 47 FE2 3d0 -0.0022 0.0571 -0.0250 0.0372 -0.0322 -0.0312 0.0261 -0.0042 0.0351 0.0101 48 FE2 3d0 0.0650 -0.1983 0.3689 -0.4104 0.5307 -0.0642 -0.1683 0.1998 -0.8418 0.3833 49 FE2 3d1+ -0.1476 -0.0878 -0.0087 -0.1128 -0.0742 -0.2264 -0.4407 -0.1249 -0.0180 0.0455 50 FE2 3d1+ -0.1074 -0.0612 -0.0118 -0.0798 -0.0578 -0.1429 -0.2875 -0.0838 -0.0139 0.0350 51 FE2 3d1+ 0.0571 0.2064 -0.1488 -0.1423 0.2227 0.0630 0.1073 0.1417 0.0625 0.2385 52 FE2 3d2+ -0.1339 -0.0587 -0.1025 -0.1242 -0.0147 -0.1596 -0.3074 -0.0896 -0.0149 0.0444 53 FE2 3d2+ -0.0937 -0.0332 -0.0562 -0.0817 -0.0086 -0.1085 -0.1860 -0.0565 -0.0160 0.0481 54 FE2 3d2+ 0.1191 -0.0813 0.0630 0.0275 -0.0937 0.0008 -0.4135 -0.0616 0.2110 -0.2546 55 FE2 4f0 -0.0001 0.0011 -0.0002 0.0005 -0.0011 -0.0016 0.0006 -0.0012 0.0012 0.0004 56 FE2 4f1+ -0.0004 0.0001 0.0012 0.0001 0.0006 -0.0013 -0.0015 0.0004 0.0003 -0.0011 57 FE2 4f2+ -0.0004 0.0004 -0.0011 -0.0002 0.0020 -0.0002 0.0004 0.0003 0.0004 -0.0006 58 FE2 4f3+ 0.0005 -0.0007 0.0004 -0.0006 -0.0008 0.0003 0.0005 0.0011 0.0001 -0.0002 59 H1 1s -0.0308 -0.0160 -0.0286 -0.0459 -0.0259 -0.0428 0.0226 0.0175 0.0171 -0.0255 60 H1 1s 0.1559 -0.0077 0.1555 -0.0269 0.2290 -0.2954 -0.2215 -0.0955 0.0443 0.1135 61 H23 1s 0.0938 -0.0079 0.0643 -0.1177 -0.0288 -0.0660 0.0691 0.0259 0.0492 0.0575 62 H23 1s 0.1830 -0.0305 0.1681 -0.3986 -0.1184 -0.3024 0.6249 0.1389 0.4419 0.4859 63 O1 1s -0.0333 -0.0146 -0.0399 -0.0081 -0.0553 -0.0245 0.0025 -0.0100 0.0389 0.0043 64 O1 1s 0.0469 0.0225 0.0895 -0.0018 0.1237 0.0273 0.0262 0.0073 -0.0829 -0.0114 65 O1 2px 0.0331 0.0202 0.0291 0.0668 0.0237 0.0013 -0.1010 -0.0463 0.0110 0.0907 66 O1 2px 0.0361 0.0253 0.0419 0.0927 0.0081 0.0675 -0.1295 -0.0776 0.0071 0.1550 67 O1 2px -0.7387 -0.2772 -0.7839 -0.7065 -1.3543 0.0587 1.3297 0.3733 0.5287 -0.8164 68 O1 2pz -0.0403 0.0500 -0.0065 -0.0022 -0.0676 -0.0632 -0.0225 -0.0368 -0.0936 0.0058 69 O1 2pz -0.0451 0.1216 -0.0413 0.0196 -0.1180 -0.0713 -0.0057 0.0032 -0.1386 0.0213 70 O1 2pz 0.0823 -0.4757 -0.2592 -0.4454 0.3965 0.3403 -0.7130 0.0326 1.2646 -0.5203 71 O1 3d0 0.0017 0.0002 0.0009 0.0012 -0.0036 0.0028 -0.0018 -0.0016 0.0011 0.0001 72 O1 3d1+ -0.0012 -0.0035 -0.0012 -0.0022 0.0011 -0.0006 -0.0061 -0.0028 0.0038 -0.0038 73 O1 3d2+ 0.0016 -0.0007 0.0023 -0.0056 0.0019 -0.0064 -0.0013 0.0011 0.0010 0.0005 74 O23 1s 0.0361 0.0237 0.0165 0.0163 0.0425 -0.0392 0.0640 0.0146 0.0390 0.0604 75 O23 1s -0.0790 -0.0550 -0.0164 -0.0439 -0.1235 0.0704 -0.1985 -0.0600 -0.0746 -0.2938 76 O23 2px 0.0906 0.0088 0.1067 -0.1048 0.0721 -0.0450 -0.0334 0.0066 -0.0415 0.0600 77 O23 2px 0.1589 0.0216 0.1946 -0.1880 0.1390 -0.0933 -0.0061 0.0212 -0.0269 0.1806 78 O23 2px -0.9773 -0.1341 -1.1170 0.8766 -2.1972 0.9889 0.1224 -0.0240 0.7618 -1.1889 79 O23 2py 0.0810 -0.0463 0.0352 -0.1562 -0.1132 -0.0826 -0.0732 -0.0154 -0.0023 -0.0422 80 O23 2py 0.1144 -0.0129 0.0538 -0.2824 -0.2706 -0.1556 0.0044 0.0453 0.1097 0.0096 81 O23 2py -0.8272 0.3339 -0.1828 0.6282 0.8126 0.7796 0.8246 0.3143 -0.0420 1.1609 82 O23 2pz 0.0395 0.2076 -0.0510 0.0134 -0.0243 -0.0317 0.0227 0.0760 0.0118 -0.0323 83 O23 2pz 0.0250 0.3504 -0.0772 0.0335 -0.0897 -0.0756 0.0080 0.1648 -0.0168 0.0059 84 O23 2pz 0.1266 -2.3054 0.3805 0.2118 -0.5888 0.8420 0.4804 -1.1819 -0.1754 -1.2529 85 O23 3d2- 0.0059 -0.0021 0.0045 -0.0143 -0.0051 -0.0057 0.0153 0.0045 0.0092 0.0066 86 O23 3d1- -0.0035 0.0093 -0.0053 -0.0066 -0.0010 -0.0018 -0.0051 0.0014 -0.0021 0.0147 87 O23 3d0 -0.0060 0.0017 -0.0029 0.0036 0.0040 -0.0008 -0.0022 0.0007 -0.0018 -0.0035 88 O23 3d1+ -0.0060 0.0037 0.0062 0.0019 -0.0016 -0.0077 -0.0067 0.0058 0.0022 0.0044 89 O23 3d2+ -0.0023 0.0012 -0.0019 0.0055 0.0023 0.0047 -0.0072 -0.0028 -0.0048 0.0021 90 N12 1s 0.0131 0.0138 -0.0009 -0.0259 -0.0144 -0.0467 0.0193 0.0190 -0.0156 0.0069 91 N12 2px 0.0952 0.0154 -0.0299 -0.0210 -0.0475 0.1800 -0.0901 -0.0248 0.2448 0.1147 92 N12 2px 0.1459 0.0068 -0.0329 -0.2006 -0.1589 0.5637 -0.2029 -0.0343 0.7740 0.4026 93 N12 2py -0.1806 -0.1005 0.0231 0.0929 0.0269 -0.0127 0.0317 0.0253 0.0670 0.0519 94 N12 2py -0.4909 -0.3033 0.1039 0.1722 -0.1317 0.0552 0.0236 0.1083 0.1627 0.0657 95 N12 2pz 0.0020 0.1018 0.0138 -0.1275 0.0068 0.1585 -0.0263 -0.0989 -0.1080 -0.1358 96 N12 2pz -0.0698 0.2758 0.0880 -0.3033 0.0915 0.4085 -0.0573 -0.2998 -0.2946 -0.2833 97 N3 1s 0.0142 0.0107 0.0024 -0.0109 -0.0190 -0.0232 0.0010 0.0119 0.0003 -0.0112 98 N3 2px -0.1412 0.0645 0.0948 -0.0731 -0.0356 0.0426 -0.0009 0.0427 0.1002 0.0633 99 N3 2px -0.3700 0.2176 0.1946 -0.1169 -0.2042 0.1026 -0.0037 0.1092 0.3572 0.1941 100 N3 2pz -0.0991 0.0026 0.0791 -0.0191 0.0586 0.0767 0.0096 -0.0158 0.0171 0.0686 101 N3 2pz -0.2752 0.0274 0.2081 -0.0043 0.1879 0.2084 0.0493 -0.0282 0.0817 0.2954 102 N45 1s 0.0031 -0.0386 0.0236 -0.0419 0.0226 -0.0215 0.0032 -0.0237 0.0238 -0.0030 103 N45 2px 0.0371 0.0241 0.1321 0.1100 -0.2304 0.0213 0.0472 -0.1133 -0.0652 0.1252 104 N45 2px 0.0759 0.0703 0.3848 0.2402 -0.6915 0.1221 0.2928 -0.3144 -0.1935 0.4450 105 N45 2py -0.0348 0.0773 -0.1775 0.0079 0.0610 0.0176 0.1048 -0.0544 -0.0172 0.0418 106 N45 2py -0.0294 0.0692 -0.3820 -0.0984 0.2953 0.0937 0.2373 -0.1973 -0.0322 -0.0653 107 N45 2pz -0.0150 0.0069 -0.0420 -0.0599 0.0734 -0.0966 0.0490 -0.3251 0.0546 0.0647 108 N45 2pz 0.0090 -0.3149 0.1461 -0.4215 0.5652 -0.4065 0.0880 -1.2803 -0.0417 0.3136 109 N6 1s 0.0157 -0.0152 0.0122 -0.0110 -0.0038 0.0090 0.0270 -0.0106 0.0128 -0.0119 110 N6 2px 0.0243 -0.0823 -0.0231 -0.0466 -0.0672 0.0867 0.1062 -0.0420 -0.0437 0.0863 111 N6 2px 0.0881 -0.1736 -0.1464 -0.0476 -0.3055 0.3243 0.3632 -0.0800 -0.0401 0.2678 112 N6 2pz 0.0228 0.0492 0.1004 0.0723 0.0132 -0.0422 0.0533 -0.0475 0.0929 -0.1552 113 N6 2pz 0.1066 0.0528 0.3413 0.1421 0.1155 -0.0938 0.2287 -0.1801 0.2526 -0.5478 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0265 0.0589 0.0713 0.0996 0.1077 0.1175 0.1253 0.1530 0.1572 0.1931 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0737 -0.0242 -0.0649 0.0427 -0.0164 -0.0304 0.0102 -0.0029 -0.0087 -0.0035 2 FE1 1s 0.1416 -0.0385 -0.1191 0.0874 -0.0366 -0.0417 0.0192 -0.0046 -0.0015 -0.0058 3 FE1 1s 0.2657 -0.1256 -0.2609 0.1274 -0.0375 -0.1897 0.0397 -0.0159 -0.0980 -0.0159 4 FE1 1s -1.6737 1.6261 1.8309 1.0564 -0.0336 2.6489 -0.5957 0.7083 0.7595 -0.0419 5 FE1 1s -1.5285 4.4779 -1.4349 8.7256 1.8734 -6.7731 7.0349 -0.1180 0.9415 3.0733 6 FE1 1s -0.8733 0.5111 -0.2982 0.7742 0.2625 -0.5865 0.6582 -0.0002 0.1798 0.1142 7 FE1 2px -0.0048 0.0047 -0.0030 -0.0021 -0.0175 -0.0018 -0.0017 0.0019 0.0010 -0.0005 8 FE1 2px -0.0345 0.0344 -0.0217 -0.0150 -0.1273 -0.0133 -0.0124 0.0138 0.0072 -0.0038 9 FE1 2px -0.0232 0.0315 -0.0264 -0.0159 -0.1033 -0.0113 -0.0073 0.0317 0.0099 0.0114 10 FE1 2px 0.3499 -0.8222 0.5624 0.4434 1.4999 0.0127 0.1800 -0.3275 -0.1629 -0.3187 11 FE1 2px -0.3216 0.0838 0.2576 0.6789 -0.6199 -0.3779 -0.5829 -0.6914 0.1444 0.6063 12 FE1 2pz -0.0010 -0.0041 -0.0042 -0.0044 0.0008 -0.0137 0.0032 0.0016 -0.0013 0.0039 13 FE1 2pz -0.0075 -0.0298 -0.0303 -0.0320 0.0060 -0.0996 0.0230 0.0120 -0.0094 0.0284 14 FE1 2pz -0.0075 0.0032 -0.0216 -0.0075 0.0164 -0.0954 0.0480 0.0103 0.0252 0.0282 15 FE1 2pz 0.1452 -0.4838 0.7547 -1.3036 -0.1617 1.3475 -0.8841 -0.4559 -0.7057 -0.4254 16 FE1 2pz 1.4793 -1.4413 0.6279 -2.3891 -0.7457 1.6403 -2.0983 0.2277 -0.5209 -0.7128 17 FE1 3d0 0.0238 0.0310 0.0274 0.0497 -0.0282 0.0202 -0.0310 0.0511 -0.0731 -0.0329 18 FE1 3d0 -0.0537 0.0418 0.0052 0.1044 0.0043 0.0114 -0.0187 0.0544 -0.0895 -0.0378 19 FE1 3d0 0.4274 -0.1386 -0.6020 -0.7903 0.3021 -0.3170 0.8284 -1.1254 2.9526 0.6393 20 FE1 3d1+ 0.0137 0.0096 0.0051 0.0103 -0.0342 0.0108 0.0021 -0.0355 -0.0371 0.0476 21 FE1 3d1+ 0.0191 0.0093 -0.0027 0.0077 0.0374 -0.0012 0.0056 -0.0294 -0.0377 0.0444 22 FE1 3d1+ -0.2763 -0.0348 0.0931 -0.0526 -0.2032 -0.2361 -0.4678 0.8889 0.5599 -0.1198 23 FE1 3d2+ 0.0189 0.0089 -0.0006 0.0007 0.0652 0.0224 0.0360 -0.0405 -0.0599 0.0341 24 FE1 3d2+ 0.0201 0.0064 -0.0091 -0.0139 -0.0074 0.0156 0.0672 -0.0449 -0.0563 -0.0108 25 FE1 3d2+ -0.3128 -0.0668 0.1347 0.1441 -0.4889 -0.4310 -0.8615 0.3843 1.1032 -0.3829 26 FE1 4f0 0.0009 0.0013 0.0001 0.0009 0.0002 -0.0002 0.0009 -0.0003 0.0016 -0.0004 27 FE1 4f1+ -0.0014 0.0003 0.0006 -0.0005 -0.0007 0.0002 -0.0007 0.0013 -0.0002 0.0021 28 FE1 4f2+ 0.0008 -0.0001 0.0002 0.0002 0.0019 0.0003 0.0004 -0.0020 -0.0007 -0.0011 29 FE1 4f3+ 0.0006 -0.0001 0.0000 0.0017 -0.0009 0.0022 -0.0007 0.0002 -0.0008 -0.0006 30 FE2 1s 0.0617 0.0619 0.0656 -0.0158 -0.0141 -0.0203 0.0108 0.0284 -0.0097 -0.0341 31 FE2 1s 0.1167 0.1183 0.1267 -0.0164 -0.0335 -0.0229 0.0158 0.0593 -0.0247 -0.0668 32 FE2 1s 0.2258 0.2257 0.2345 -0.1209 -0.0222 -0.1511 0.0642 0.0858 -0.0087 -0.1224 33 FE2 1s -1.3597 -0.9023 -1.3577 2.3043 -0.3027 2.6471 -1.2593 0.1965 -0.9006 0.5365 34 FE2 1s 4.5116 -4.5222 1.4627 -10.0337 -1.9152 4.8614 -6.3060 -0.0942 -0.5870 -2.9532 35 FE2 1s 0.1538 -0.6480 0.1949 -0.8585 -0.1693 0.4210 -0.6405 0.0213 -0.3500 -0.2214 36 FE2 2px -0.0016 -0.0079 0.0001 -0.0007 -0.0043 0.0052 0.0134 0.0082 0.0018 -0.0009 37 FE2 2px -0.0120 -0.0579 0.0004 -0.0047 -0.0315 0.0383 0.0982 0.0596 0.0130 -0.0065 38 FE2 2px -0.0099 -0.0535 0.0109 -0.0076 -0.0369 0.0285 0.0731 0.0627 0.0186 0.0140 39 FE2 2px 0.1803 1.0237 -0.3935 -0.1299 0.4871 -0.4004 -1.1224 -0.7410 -0.2529 -0.4099 40 FE2 2px 0.3357 0.0799 -0.4218 -0.1843 0.6456 0.5554 0.4463 0.4760 -0.1303 0.2635 41 FE2 2pz 0.0009 0.0005 -0.0018 0.0105 -0.0019 0.0090 -0.0021 -0.0031 0.0009 -0.0011 42 FE2 2pz 0.0070 0.0032 -0.0131 0.0766 -0.0140 0.0656 -0.0152 -0.0227 0.0064 -0.0083 43 FE2 2pz -0.0382 0.0417 -0.0190 0.1138 0.0016 0.0255 0.0176 -0.0050 0.0155 -0.0098 44 FE2 2pz 0.8118 -0.3847 0.7419 -1.4478 -0.3400 0.4867 -0.8859 0.5566 -1.1984 -0.1913 45 FE2 2pz 0.8494 -1.7019 0.4520 -2.8681 -0.5288 1.5622 -1.8861 -0.2101 -0.4499 -0.7379 46 FE2 3d0 0.0229 0.0200 -0.0273 0.0795 -0.0072 0.0297 -0.0002 0.0350 -0.0154 -0.0283 47 FE2 3d0 -0.0379 0.0161 -0.0239 0.0617 0.0005 0.0357 -0.0344 0.0366 -0.0324 -0.0420 48 FE2 3d0 1.0792 -0.6536 1.0019 -1.6119 -0.2747 0.0982 -0.1202 -0.7567 -0.6082 0.7241 49 FE2 3d1+ -0.0913 0.0151 0.0221 0.0410 0.0002 -0.1036 -0.1179 -0.0474 0.0298 -0.0759 50 FE2 3d1+ -0.0595 0.0075 0.0084 0.0221 -0.0180 -0.0514 -0.0549 -0.0150 0.0265 -0.0636 51 FE2 3d1+ 0.0368 0.2734 -0.0449 0.2518 -0.0263 0.0375 0.3106 -0.7161 -0.7306 0.2189 52 FE2 3d2+ -0.0597 0.0421 0.0135 0.0570 0.0118 -0.0722 -0.0720 -0.1102 -0.0710 0.0350 53 FE2 3d2+ -0.0385 0.0345 0.0042 0.0248 -0.0238 -0.0411 0.0076 -0.0877 -0.0626 -0.0108 54 FE2 3d2+ 0.0836 -0.3460 0.0117 -0.3549 0.3402 0.2081 -0.2349 0.9421 0.9871 -0.7976 55 FE2 4f0 -0.0020 0.0006 -0.0001 0.0006 0.0005 -0.0005 0.0007 0.0005 0.0010 0.0003 56 FE2 4f1+ 0.0000 0.0004 0.0002 -0.0007 -0.0005 0.0004 0.0005 0.0013 -0.0004 0.0028 57 FE2 4f2+ 0.0002 -0.0007 -0.0001 -0.0008 -0.0009 0.0007 0.0006 0.0022 0.0009 0.0012 58 FE2 4f3+ 0.0002 0.0018 0.0002 0.0023 -0.0005 0.0017 0.0003 0.0008 -0.0003 -0.0002 59 H1 1s -0.0620 -0.0163 0.0071 -0.0496 0.0291 -0.0362 -0.0194 0.0147 0.0051 0.1637 60 H1 1s -0.4534 -0.1523 0.0313 -0.4489 0.2971 -0.4746 -0.3009 0.4268 0.0448 1.8982 61 H23 1s -0.0966 -0.0568 -0.0303 -0.0931 0.0444 -0.0781 0.0624 -0.1356 0.0616 -0.1691 62 H23 1s -0.8073 -0.4052 -0.3394 -0.5890 0.3235 -1.0379 0.7625 -1.2804 -0.0425 -2.2562 63 O1 1s -0.0609 -0.0163 0.0042 -0.0324 0.0627 -0.0428 -0.0338 -0.0136 -0.0249 0.0439 64 O1 1s 0.1946 0.0767 -0.0232 0.2468 -0.5898 0.4423 0.2661 0.2310 0.0991 -0.3582 65 O1 2px -0.0604 -0.0120 -0.0143 0.0085 0.0481 -0.0076 0.0078 -0.0984 -0.0340 -0.1406 66 O1 2px 0.0378 -0.0146 -0.0111 -0.0231 0.1325 -0.0015 0.0704 -0.3675 -0.0729 -0.4442 67 O1 2px 0.5501 0.1705 0.1735 0.2509 -0.5108 0.8212 0.4332 -0.2822 -0.0401 -1.5009 68 O1 2pz -0.0312 -0.0473 -0.0084 0.0984 -0.0562 -0.0807 -0.0448 -0.0720 0.0297 0.0284 69 O1 2pz -0.0783 -0.0494 0.0596 0.2459 -0.1235 -0.1988 -0.0733 -0.1405 0.0733 0.0464 70 O1 2pz 0.5434 0.4661 -2.1755 -2.4226 0.4558 1.6306 -0.7703 0.4143 0.4746 -0.8176 71 O1 3d0 0.0035 0.0012 0.0012 0.0074 0.0017 0.0072 -0.0082 0.0031 0.0071 -0.0118 72 O1 3d1+ -0.0009 0.0009 -0.0173 -0.0007 -0.0020 0.0003 -0.0066 -0.0035 -0.0010 0.0006 73 O1 3d2+ -0.0094 -0.0025 0.0006 -0.0038 0.0002 0.0014 -0.0032 0.0035 0.0070 0.0169 74 O23 1s -0.1408 -0.0605 -0.0349 -0.0647 0.0066 -0.0591 0.0387 0.0325 -0.0289 -0.0208 75 O23 1s 0.6303 0.3517 0.2302 0.6231 0.1469 0.6805 -0.4792 -0.1576 0.0952 0.3000 76 O23 2px 0.0659 -0.0051 -0.0293 0.0681 -0.0375 -0.0159 -0.0279 0.0415 0.1167 -0.1659 77 O23 2px 0.0221 -0.0209 -0.0784 0.1819 0.0132 -0.0604 -0.1321 0.0849 0.2426 -0.4237 78 O23 2px -1.2160 -0.6082 0.0894 -1.3756 -0.6669 -1.1321 0.5048 0.7713 0.6464 -2.4680 79 O23 2py 0.1420 0.0666 0.0071 0.0613 0.0520 -0.0159 0.0671 -0.2180 -0.0908 -0.1965 80 O23 2py 0.0590 0.1642 -0.0416 0.2344 0.1783 -0.0434 0.1832 -0.5843 -0.3665 -0.5818 81 O23 2py -0.7774 -0.3001 -0.6119 -0.5323 0.7314 -1.6036 1.0245 -1.3329 -1.4256 -1.4852 82 O23 2pz 0.0476 -0.0450 -0.1751 0.0400 0.0722 0.0221 0.1282 -0.0018 0.0821 0.0507 83 O23 2pz 0.0560 0.0113 -0.2627 0.0998 0.1738 0.0337 0.2666 0.0149 0.1685 0.0862 84 O23 2pz 0.0313 -2.9127 0.0334 -1.2066 -0.9243 1.0563 -2.1110 -0.7582 1.1540 -0.8025 85 O23 3d2- -0.0116 -0.0039 0.0000 -0.0074 0.0174 0.0027 0.0012 -0.0338 0.0014 -0.0003 86 O23 3d1- -0.0044 0.0301 0.0171 -0.0092 -0.0080 -0.0082 -0.0073 0.0001 0.0030 -0.0008 87 O23 3d0 0.0045 0.0084 0.0024 0.0215 -0.0106 0.0284 -0.0007 0.0034 -0.0147 0.0123 88 O23 3d1+ 0.0021 0.0092 0.0117 -0.0084 0.0099 0.0050 0.0122 0.0078 0.0029 -0.0046 89 O23 3d2+ 0.0157 0.0081 0.0009 0.0138 0.0184 -0.0022 -0.0105 -0.0104 -0.0204 0.0152 90 N12 1s 0.0260 -0.0246 -0.0373 -0.0081 -0.0699 -0.0327 -0.0255 -0.0082 -0.0108 -0.0018 91 N12 2px 0.0054 -0.0925 0.1422 0.0366 -0.0736 0.0290 0.0755 -0.0365 -0.0108 0.0707 92 N12 2px 0.1915 -0.4584 0.6725 0.0089 -0.0827 0.4143 0.6175 -0.5530 -0.1171 0.5258 93 N12 2py -0.0275 0.0974 0.0386 -0.0320 0.0841 0.0649 -0.0246 -0.0273 0.1166 -0.0321 94 N12 2py -0.0346 0.2516 0.2810 -0.3566 0.6254 0.5067 -0.3496 -0.1388 1.3960 -0.1389 95 N12 2pz -0.1717 0.0390 0.0190 -0.0655 0.0511 0.0724 -0.0095 0.0495 -0.1514 -0.0960 96 N12 2pz -0.7224 0.0765 0.2705 -0.1774 0.4981 0.7527 -0.3351 0.5010 -1.6051 -0.6175 97 N3 1s 0.0207 -0.0269 -0.0093 -0.0124 0.0423 -0.0018 0.0016 0.0294 -0.0121 -0.0030 98 N3 2px 0.1020 -0.0824 -0.0443 0.0331 -0.0229 -0.0587 -0.0198 0.0267 -0.0476 -0.0058 99 N3 2px 0.3309 -0.4081 -0.1428 0.3631 0.2228 -0.4569 -0.1594 0.4574 -0.4961 -0.0757 100 N3 2pz -0.0546 0.0023 0.0289 0.0346 -0.0525 -0.0064 -0.0838 0.0543 -0.0448 0.0204 101 N3 2pz -0.2911 0.0548 0.1472 0.1379 -0.5781 0.0623 -0.4856 0.2255 -0.3539 -0.1421 102 N45 1s 0.0064 0.0308 0.0222 0.0075 0.0046 -0.0201 0.0651 0.0432 -0.0089 -0.0101 103 N45 2px -0.0139 0.0406 -0.1626 -0.0636 -0.0383 0.1021 0.0243 -0.0306 -0.0384 0.0959 104 N45 2px -0.0353 0.4041 -0.6914 -0.1803 -0.2467 0.4173 0.2248 -0.5877 -0.5123 0.7558 105 N45 2py 0.0136 -0.1514 -0.0281 0.0186 0.0374 0.0715 -0.0662 -0.0653 0.0288 0.0085 106 N45 2py 0.0995 -0.6402 0.0203 0.1198 0.2568 0.2220 -0.6997 -0.3327 0.5754 -0.0570 107 N45 2pz 0.1143 0.0308 0.0185 -0.0708 0.0102 0.0279 -0.0164 0.0273 0.0452 0.0093 108 N45 2pz 0.9882 -0.3783 0.3659 -1.2749 -0.0817 0.3907 0.0511 0.1436 0.0815 0.1477 109 N6 1s 0.0017 0.0390 0.0171 0.0075 0.0005 -0.0426 -0.0256 -0.0001 -0.0032 0.0076 110 N6 2px 0.0332 0.0749 -0.0017 -0.0012 0.0129 -0.0321 0.0245 0.0378 0.0056 -0.0322 111 N6 2px 0.1075 0.4202 -0.0495 -0.0707 0.1882 -0.3238 -0.2946 0.3188 0.0575 -0.1882 112 N6 2pz 0.0378 0.0136 0.0872 -0.0439 -0.0494 -0.0132 -0.0049 -0.0734 -0.0119 -0.0360 113 N6 2pz 0.3580 0.0412 0.5210 -0.4957 -0.2364 -0.1906 -0.3662 -0.6010 -0.2833 0.0955 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2314 0.2638 0.2906 0.2927 0.3293 0.3908 0.6414 0.7145 0.7511 0.7977 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0045 0.0018 0.0719 -0.0049 -0.0452 0.0196 0.0254 0.0023 0.0002 0.0005 2 FE1 1s -0.0043 0.0078 0.1279 -0.0067 -0.0837 0.0439 0.0858 0.0031 0.0005 0.0615 3 FE1 1s -0.0379 -0.0131 0.3293 -0.0297 -0.1963 0.0548 -0.0496 0.0172 0.0002 -0.2632 4 FE1 1s 0.6345 0.1638 -2.3451 0.5089 1.2528 -1.1895 0.8003 -0.0850 -0.0631 1.1989 5 FE1 1s -3.4553 -2.0875 -1.6152 0.3374 0.8493 13.2175 -0.0090 -0.0511 0.3100 -3.6113 6 FE1 1s -0.0965 -0.1050 -0.1724 -0.2572 0.2867 0.8050 -0.1079 -0.1042 0.0132 0.0729 7 FE1 2px 0.0020 0.0102 -0.0072 -0.0049 -0.0125 0.0030 0.0017 0.0152 -0.0075 0.0015 8 FE1 2px 0.0148 0.0745 -0.0530 -0.0359 -0.0918 0.0222 0.0124 0.1138 -0.0559 0.0112 9 FE1 2px 0.0231 0.0592 -0.0367 -0.0489 -0.0907 0.0176 -0.0052 -0.0710 0.0387 -0.0067 10 FE1 2px -0.6196 -0.2987 0.8900 1.1049 1.8196 -0.3293 0.0451 0.4695 0.0482 0.0174 11 FE1 2px 0.0560 -0.8502 0.4224 0.2438 0.7399 -0.4671 -0.0412 -0.6820 0.0554 -0.0305 12 FE1 2pz -0.0005 -0.0025 -0.0146 0.0017 0.0072 0.0099 0.0161 0.0000 -0.0010 0.0122 13 FE1 2pz -0.0038 -0.0186 -0.1067 0.0123 0.0526 0.0730 0.1201 -0.0002 -0.0078 0.0918 14 FE1 2pz -0.0055 -0.0001 -0.1477 -0.0059 0.0865 0.0196 -0.0767 -0.0077 0.0075 0.0200 15 FE1 2pz -0.1593 -0.1687 3.0559 0.6456 -2.1747 -0.2757 0.2558 -0.0217 0.0859 -0.5519 16 FE1 2pz 0.6746 0.4846 0.4251 0.1734 -0.4434 -3.2590 -0.2175 0.2359 -0.0924 -0.0872 17 FE1 3d0 -0.0112 0.0012 -0.0425 -0.0603 0.0703 0.0736 -0.1617 -0.0054 0.0031 0.3470 18 FE1 3d0 -0.0098 -0.0155 0.0342 -0.0520 0.0217 -0.0013 0.2526 0.0094 -0.0096 -0.6192 19 FE1 3d0 0.7832 1.0328 -1.7173 -0.3714 0.8611 -2.6244 -0.8028 0.2519 -0.1792 1.9164 20 FE1 3d1+ 0.0794 -0.0254 0.0188 -0.0147 -0.0067 -0.0023 -0.0273 -0.1367 0.1220 -0.0414 21 FE1 3d1+ 0.0440 -0.0274 0.0018 0.0001 0.0338 -0.0135 0.0624 0.4634 -0.3137 0.1050 22 FE1 3d1+ -1.8538 0.6044 -0.7278 -0.8607 -1.5383 -0.1052 -0.0537 -1.1439 0.3013 -0.0129 23 FE1 3d2+ 0.0765 0.0488 -0.0043 0.0117 0.0189 -0.0001 -0.0005 0.0511 0.0676 0.0050 24 FE1 3d2+ 0.0908 0.0557 -0.0153 0.0111 -0.0266 0.0398 -0.0109 -0.2294 -0.0421 -0.0310 25 FE1 3d2+ -2.1696 -1.5639 0.2786 -0.0584 0.3211 -0.5293 0.0277 -0.1268 -0.0994 0.1078 26 FE1 4f0 0.0004 0.0016 0.0002 -0.0034 0.0014 -0.0014 -0.0026 -0.0004 0.0000 0.0054 27 FE1 4f1+ -0.0008 0.0015 -0.0003 -0.0019 -0.0022 -0.0008 -0.0004 -0.0013 0.0019 -0.0001 28 FE1 4f2+ -0.0007 -0.0028 0.0007 0.0013 0.0022 -0.0007 0.0000 0.0016 0.0002 -0.0002 29 FE1 4f3+ 0.0009 0.0003 0.0025 -0.0001 -0.0013 -0.0007 0.0007 -0.0001 -0.0001 -0.0002 30 FE2 1s 0.0046 0.0163 -0.0005 -0.0728 0.0508 -0.0286 0.0252 -0.0033 -0.0012 0.0096 31 FE2 1s 0.0050 0.0300 0.0003 -0.1316 0.0944 -0.0643 0.0979 -0.0127 0.0061 0.0272 32 FE2 1s 0.0352 0.0690 -0.0085 -0.3236 0.2170 -0.0788 -0.1079 0.0141 -0.0415 0.0163 33 FE2 1s -0.3610 -0.6875 -0.1588 2.3765 -1.2959 1.1663 1.2885 -0.1895 0.2787 -0.9703 34 FE2 1s 3.2762 2.1899 1.4126 -0.3216 -0.9490 -13.2217 -0.3955 0.2086 -0.3955 3.4480 35 FE2 1s 0.1353 0.0969 0.4344 0.0333 -0.2603 -0.8346 -0.0915 0.0739 -0.0071 -0.0592 36 FE2 2px -0.0045 0.0025 0.0077 0.0082 0.0125 -0.0019 0.0011 -0.0071 -0.0166 -0.0007 37 FE2 2px -0.0327 0.0187 0.0562 0.0606 0.0917 -0.0139 0.0080 -0.0534 -0.1247 -0.0055 38 FE2 2px -0.0319 0.0093 0.0659 0.0474 0.0985 -0.0100 -0.0022 0.0327 0.0771 0.0020 39 FE2 2px 0.4884 0.6427 -1.1295 -0.7586 -1.7963 0.3976 -0.0403 -0.4369 -0.2134 -0.0060 40 FE2 2px 0.2928 -0.5333 -0.5327 -0.7154 -0.7861 -0.0670 0.0128 0.4946 0.4646 -0.0162 41 FE2 2pz -0.0022 0.0028 -0.0010 -0.0119 0.0088 0.0134 -0.0204 0.0014 -0.0026 0.0090 42 FE2 2pz -0.0163 0.0203 -0.0076 -0.0872 0.0643 0.0991 -0.1526 0.0107 -0.0196 0.0675 43 FE2 2pz -0.0060 0.0227 -0.0329 -0.1261 0.0996 0.0351 0.0736 -0.0054 -0.0013 -0.0660 44 FE2 2pz -0.0252 -0.6294 1.3621 2.4951 -2.3189 -0.7142 0.2150 -0.0380 0.1423 -0.4723 45 FE2 2pz 0.7242 0.4780 0.6983 -0.0516 -0.3926 -3.0703 0.2600 -0.0044 0.0159 0.6317 46 FE2 3d0 0.0245 0.0051 0.0804 0.0264 -0.0579 -0.1241 -0.1506 -0.0053 0.0202 0.2913 47 FE2 3d0 0.0381 -0.0011 0.0567 -0.0297 -0.0143 0.0087 0.2392 0.0111 -0.0352 -0.4982 48 FE2 3d0 -1.3559 -0.6922 0.4188 1.3991 -1.0705 3.2370 -0.2352 -0.0485 0.2080 -0.5645 49 FE2 3d1+ 0.0605 0.0988 0.0063 0.0783 -0.0045 0.0331 0.0123 -0.0711 -0.2506 -0.0331 50 FE2 3d1+ 0.0307 0.0825 0.0094 0.0424 0.0329 0.0241 -0.0120 0.1665 0.5656 0.0491 51 FE2 3d1+ -1.5987 -0.3523 -1.0769 -1.0525 -1.5680 -0.6901 0.0379 -0.7450 -0.7894 0.0188 52 FE2 3d2+ -0.0658 0.0827 -0.0067 0.0311 -0.0004 -0.0764 0.0035 -0.1065 0.0314 0.0539 53 FE2 3d2+ -0.0956 0.0716 0.0041 0.0482 0.0249 0.0345 0.0048 0.1788 0.0216 -0.0999 54 FE2 3d2+ 2.2512 -0.8918 -0.2520 -0.4283 -0.5768 0.8275 -0.0765 0.3461 -0.0718 0.0254 55 FE2 4f0 0.0008 -0.0002 -0.0037 0.0004 0.0011 -0.0021 0.0020 0.0001 -0.0004 -0.0022 56 FE2 4f1+ 0.0003 0.0006 0.0020 0.0008 0.0026 -0.0008 -0.0002 0.0002 0.0025 0.0000 57 FE2 4f2+ -0.0011 0.0016 0.0020 0.0009 0.0028 0.0000 0.0000 0.0008 0.0005 0.0002 58 FE2 4f3+ -0.0007 0.0004 -0.0003 -0.0020 0.0018 0.0007 0.0004 -0.0001 -0.0003 -0.0008 59 H1 1s 0.0160 -0.0150 0.0422 -0.0637 0.0033 -0.0058 0.0866 -0.0533 0.1443 -0.0824 60 H1 1s 0.2763 -0.5792 1.2375 -1.6146 0.0504 -0.0707 -0.2962 0.0430 -0.1788 0.1113 61 H23 1s -0.0329 0.0252 0.0421 -0.0405 -0.0108 0.0949 0.2020 0.0887 -0.2085 -0.2118 62 H23 1s -0.3125 0.9670 1.6262 -1.4830 0.1185 0.2194 -0.6441 -0.0090 0.1668 0.2862 63 O1 1s 0.0185 -0.0699 -0.0140 0.0012 -0.0047 -0.0204 -0.0240 -0.0074 0.0077 0.0159 64 O1 1s -0.1975 1.0487 -0.0052 0.3458 0.0704 0.1453 -0.0118 -0.0904 0.2205 -0.1261 65 O1 2px -0.0126 0.0249 -0.1916 0.2279 -0.0074 -0.0184 0.0672 -0.0309 0.0759 -0.0059 66 O1 2px -0.0512 0.0018 -0.5892 0.6537 -0.0471 -0.0078 -0.0211 -0.0289 0.0914 0.0463 67 O1 2px -0.5238 1.9778 -1.0972 1.8671 0.0340 0.3793 0.1928 0.0182 0.0054 0.0648 68 O1 2pz 0.0692 0.0430 0.0009 0.0117 -0.2158 0.0223 -0.0058 0.0500 0.0105 0.0000 69 O1 2pz 0.1689 0.1181 -0.0544 -0.0528 -0.6249 -0.0238 0.0268 0.0210 0.0238 -0.0920 70 O1 2pz 2.8828 1.0618 -0.7530 -0.8685 -0.0592 -2.5807 -0.2308 0.7506 -0.0108 1.4115 71 O1 3d0 -0.0007 -0.0063 0.0016 -0.0009 -0.0006 0.0045 -0.0256 0.0021 -0.0090 0.0281 72 O1 3d1+ -0.0005 0.0018 0.0060 0.0055 -0.0162 -0.0038 0.0031 0.0204 0.0092 -0.0090 73 O1 3d2+ -0.0006 0.0066 -0.0021 0.0038 0.0004 0.0030 0.0227 -0.0124 0.0345 -0.0283 74 O23 1s 0.0003 0.0460 -0.0259 0.0590 0.0018 -0.0332 -0.0418 -0.0067 0.0117 0.0466 75 O23 1s 0.1118 -0.8620 -0.1661 -0.1631 -0.0489 -0.0966 -0.0305 0.1586 -0.2789 -0.2255 76 O23 2px -0.0318 0.0757 0.1592 -0.1447 0.0096 0.0437 -0.0607 0.0640 -0.2636 0.0036 77 O23 2px -0.0336 0.0286 0.3967 -0.3971 0.0172 0.0713 0.0079 -0.1248 0.4151 -0.0882 78 O23 2px -0.4135 0.8721 1.1695 -0.6401 0.0122 0.7740 -0.2691 0.3090 -0.4167 -0.0387 79 O23 2py -0.0175 0.1142 0.2497 -0.2557 0.0273 0.0133 -0.1719 -0.0586 0.2216 0.0138 80 O23 2py -0.0311 0.1852 0.5831 -0.6261 0.0456 0.0321 0.0797 0.0783 -0.2396 -0.1758 81 O23 2py -0.2125 2.0976 1.6610 -1.2049 0.2831 -0.0471 -0.3294 -0.1992 0.1915 -0.1309 82 O23 2pz -0.0515 -0.0708 0.2146 0.1936 -0.0539 -0.0084 -0.0089 -0.0317 -0.0016 0.0076 83 O23 2pz -0.0918 -0.1381 0.5141 0.4459 -0.0244 -0.1772 0.0435 0.0238 0.0115 -0.2489 84 O23 2pz 0.1839 1.2036 -0.4503 -0.9266 1.5196 -7.7204 -0.3225 -0.7125 -0.4803 3.0464 85 O23 3d2- 0.0001 -0.0174 -0.0180 0.0083 -0.0028 0.0019 0.0506 0.0116 -0.0191 -0.0580 86 O23 3d1- -0.0153 0.0050 -0.0303 -0.0235 0.0130 0.0123 -0.0035 0.0427 0.0136 0.0340 87 O23 3d0 0.0014 0.0119 0.0048 -0.0037 0.0038 -0.0121 -0.0607 -0.0043 0.0146 0.0826 88 O23 3d1+ 0.0237 0.0010 -0.0072 -0.0029 0.0270 0.0234 -0.0062 -0.0089 -0.0149 0.0027 89 O23 3d2+ 0.0070 -0.0134 0.0036 -0.0123 0.0021 -0.0216 -0.0337 -0.0244 0.0731 0.0422 90 N12 1s 0.0184 -0.0425 -0.0094 0.0123 0.0394 -0.0107 0.0617 0.0725 -0.0333 0.0790 91 N12 2px 0.0866 0.0390 -0.0286 0.0062 0.0781 -0.0831 -0.2462 -0.0363 0.0209 -0.2469 92 N12 2px 1.1580 0.8645 0.1417 0.1745 -0.0627 -0.2561 0.2463 0.6750 -0.2471 0.5551 93 N12 2py -0.0388 -0.0308 -0.0914 -0.0183 0.0806 -0.1560 -0.4807 -0.3910 0.1855 -0.4944 94 N12 2py -1.0299 0.0117 0.1830 0.0196 -0.2615 -0.9192 0.3453 0.3613 -0.1788 0.9774 95 N12 2pz 0.0756 -0.0768 -0.0366 0.0022 0.0789 -0.0400 -0.2398 -0.2709 0.0945 -0.3149 96 N12 2pz 0.3366 -0.2442 0.6844 0.1945 0.1024 0.6864 0.8136 0.4741 -0.1734 0.4025 97 N3 1s -0.0051 0.0404 -0.0286 -0.0095 -0.0190 0.0069 0.0151 -0.0772 0.0297 0.0260 98 N3 2px -0.0346 -0.0392 0.0539 0.0130 -0.0203 0.0758 0.1662 -0.2333 0.0994 0.1258 99 N3 2px -0.6591 -0.0779 -0.0527 -0.0177 0.1582 0.3494 -0.0144 0.4816 -0.1674 -0.3299 100 N3 2pz -0.0584 0.0546 -0.0436 -0.0302 -0.0003 -0.0909 -0.1274 0.4519 -0.1524 -0.2094 101 N3 2pz -0.3970 -0.3477 0.2615 -0.1543 -0.3351 0.2588 0.4270 -1.0389 0.3242 0.2870 102 N45 1s 0.0000 -0.0417 -0.0205 -0.0064 -0.0459 -0.0185 0.0707 -0.0450 -0.0650 -0.0187 103 N45 2px -0.0776 0.0019 0.0013 0.0370 -0.0766 0.1154 -0.2972 0.0329 -0.0237 0.0489 104 N45 2px -1.2657 0.4376 -0.1249 -0.0652 0.1803 0.3208 0.3050 -0.4902 -0.5257 -0.1578 105 N45 2py 0.0127 -0.0695 0.0148 0.0927 -0.1028 0.2284 -0.5281 0.2818 0.3689 0.0985 106 N45 2py 0.7076 -0.0336 -0.1854 -0.0857 0.1946 1.5453 0.4334 -0.2086 -0.2921 -0.2818 107 N45 2pz 0.0261 0.0818 0.0054 -0.0517 0.0778 -0.0029 0.2795 -0.1910 -0.2356 -0.0596 108 N45 2pz 0.0311 -0.2366 0.2128 0.4868 -0.0429 0.9731 -0.7605 0.4444 0.4708 0.1339 109 N6 1s 0.0015 0.0265 0.0230 0.0389 0.0262 0.0034 0.0338 0.0352 0.0806 -0.0108 110 N6 2px 0.0448 -0.0114 -0.0347 -0.0916 0.0210 -0.0656 0.2978 0.1725 0.4353 -0.0649 111 N6 2px 0.6875 0.2418 0.1643 0.1840 -0.1253 -0.4497 -0.2698 -0.3254 -0.7054 0.1674 112 N6 2pz -0.0632 -0.0420 -0.0407 -0.0690 -0.0110 -0.0241 0.1325 0.1640 0.2907 -0.0256 113 N6 2pz -0.6873 0.0436 -0.1502 0.1207 -0.3890 0.2350 -0.3691 -0.3672 -0.5769 0.0940 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8179 0.8784 0.9521 1.0686 1.0773 1.1687 1.1836 1.1945 1.2215 1.2430 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0076 -0.0043 -0.0002 -0.0016 -0.0093 0.0034 -0.0244 -0.0483 -0.0042 -0.0180 2 FE1 1s -0.0004 -0.0068 -0.0060 -0.0062 -0.0153 0.0048 -0.0607 -0.1188 -0.0071 -0.0357 3 FE1 1s -0.1081 -0.0254 0.0267 -0.0004 -0.0668 0.0229 -0.0681 -0.1435 -0.0282 -0.0972 4 FE1 1s 1.6073 0.3179 -0.2658 0.4413 1.0067 0.0042 0.4242 1.0487 0.0695 0.4112 5 FE1 1s -5.2206 -1.6057 1.2175 0.0793 -0.5430 0.1410 0.5276 1.6331 -0.0368 0.0745 6 FE1 1s 0.0463 0.0192 0.0030 0.0440 -0.2083 0.0495 -0.0855 -0.1278 0.0804 0.2532 7 FE1 2px -0.0003 -0.0065 0.0048 -0.0003 -0.0032 0.0002 0.0013 -0.0013 -0.0020 0.0086 8 FE1 2px -0.0019 -0.0487 0.0360 -0.0024 -0.0242 0.0017 0.0100 -0.0099 -0.0155 0.0656 9 FE1 2px 0.0052 0.0165 -0.0142 0.0122 0.0059 -0.0143 -0.0238 0.0283 0.0088 -0.0458 10 FE1 2px -0.0084 0.0915 -0.2221 -0.2962 0.0660 0.4067 -0.0419 -0.1994 -0.0555 -0.0680 11 FE1 2px 0.0350 0.3492 -0.0315 0.2136 0.1022 -0.3754 -0.0268 -0.0013 0.0946 -0.1645 12 FE1 2pz 0.0148 0.0012 -0.0034 -0.0035 0.0021 -0.0028 0.0014 -0.0010 -0.0029 -0.0057 13 FE1 2pz 0.1113 0.0093 -0.0260 -0.0270 0.0161 -0.0211 0.0103 -0.0080 -0.0218 -0.0434 14 FE1 2pz -0.0710 -0.0076 0.0112 0.0123 0.0047 0.0056 0.0349 0.0852 0.0254 0.0648 15 FE1 2pz -0.7287 -0.0837 0.0924 -0.1025 -0.6379 0.1544 -0.7758 -1.5753 -0.0929 -0.5010 16 FE1 2pz 0.7016 0.1905 -0.1340 -0.1733 0.2437 -0.1061 -0.0303 -0.2374 -0.0864 -0.3911 17 FE1 3d0 -0.2280 -0.0385 0.0002 0.0537 0.0691 0.0584 -0.1538 -0.2852 -0.0054 -0.0644 18 FE1 3d0 0.4030 0.0672 0.0056 -0.0813 -0.0812 -0.1315 0.3988 0.7655 0.0050 0.1729 19 FE1 3d0 1.0549 0.2397 -0.3743 -0.3752 0.4711 -0.2052 -0.0260 -0.4408 -0.0558 -0.4913 20 FE1 3d1+ 0.0237 -0.2767 -0.1855 -0.2145 0.1867 0.1188 0.1111 -0.0988 0.2298 0.1802 21 FE1 3d1+ -0.0407 0.4658 0.4055 0.4913 -0.4283 -0.2828 -0.3178 0.2863 -0.4605 -0.3743 22 FE1 3d1+ 0.1051 -0.4120 -0.7132 0.1412 -0.0653 0.0611 0.0142 0.1490 0.3271 0.4325 23 FE1 3d2+ 0.0282 -0.3330 -0.3422 0.2390 -0.2178 -0.0033 0.0574 0.0419 -0.1041 -0.0705 24 FE1 3d2+ -0.0578 0.7097 0.6880 -0.5289 0.5030 -0.0245 -0.1193 -0.1272 0.2310 0.1258 25 FE1 3d2+ 0.1685 -1.0366 -0.9309 0.4074 -0.4998 0.1198 -0.3338 0.2268 0.1127 0.1355 26 FE1 4f0 -0.0007 0.0006 -0.0008 0.0005 0.0010 -0.0011 0.0031 0.0053 -0.0015 -0.0013 27 FE1 4f1+ 0.0008 -0.0016 0.0009 0.0008 0.0002 -0.0012 -0.0027 0.0010 -0.0006 -0.0022 28 FE1 4f2+ 0.0001 -0.0022 -0.0004 -0.0024 0.0014 -0.0028 -0.0051 -0.0002 -0.0007 0.0011 29 FE1 4f3+ 0.0009 0.0007 -0.0001 0.0014 -0.0007 0.0011 -0.0028 -0.0054 -0.0013 -0.0028 30 FE2 1s 0.0108 0.0046 -0.0043 -0.0047 0.0025 -0.0109 0.0271 0.0454 0.0008 0.0139 31 FE2 1s -0.0302 0.0035 -0.0080 -0.0086 0.0058 -0.0253 0.0659 0.1132 0.0007 0.0245 32 FE2 1s 0.2758 0.0464 -0.0233 -0.0341 0.0028 -0.0412 0.0842 0.1257 0.0093 0.0884 33 FE2 1s -1.4755 -0.2901 0.2719 0.7826 0.2800 0.5340 -0.7316 -0.7741 -0.0285 -0.2264 34 FE2 1s 5.1436 1.4673 -1.1747 0.0593 0.9665 -0.0577 -0.5555 -1.6524 -0.0429 -0.1484 35 FE2 1s -0.0214 0.0208 -0.0120 -0.1352 0.0004 -0.0883 0.1074 0.1220 -0.0591 -0.2326 36 FE2 2px -0.0004 -0.0087 0.0002 -0.0024 0.0002 -0.0024 0.0019 -0.0026 -0.0045 0.0042 37 FE2 2px -0.0029 -0.0656 0.0016 -0.0180 0.0019 -0.0186 0.0148 -0.0200 -0.0343 0.0319 38 FE2 2px 0.0086 0.0233 -0.0093 0.0113 0.0021 0.0014 -0.0311 0.0098 0.0298 -0.0299 39 FE2 2px -0.0658 0.0789 0.2156 -0.2487 -0.0292 0.3360 0.0895 0.2496 -0.1298 0.1541 40 FE2 2px -0.0304 0.3404 -0.1064 0.1608 0.1237 -0.3418 0.0280 -0.0803 0.4139 -0.0560 41 FE2 2pz 0.0131 0.0020 -0.0016 0.0008 0.0025 0.0001 0.0002 0.0006 -0.0008 -0.0025 42 FE2 2pz 0.0983 0.0153 -0.0123 0.0066 0.0192 0.0012 0.0011 0.0043 -0.0064 -0.0195 43 FE2 2pz 0.0147 0.0034 0.0035 -0.0087 -0.0083 -0.0173 0.0416 0.0713 0.0052 0.0417 44 FE2 2pz -0.7658 -0.1556 0.1197 0.4836 0.0374 0.4710 -0.9307 -1.4617 -0.0532 -0.4084 45 FE2 2pz 0.2937 0.2107 -0.1606 -0.0008 0.1426 -0.0295 -0.0268 -0.1448 -0.0800 -0.2912 46 FE2 3d0 -0.2799 -0.0265 0.0045 0.0402 0.1128 -0.0229 0.1388 0.2864 -0.0226 0.0497 47 FE2 3d0 0.5205 0.0569 -0.0151 -0.0318 -0.1976 0.0901 -0.3879 -0.7678 0.0431 -0.1391 48 FE2 3d0 -2.5871 -0.5931 0.4401 -0.0484 -0.3188 0.0489 0.0739 0.3616 0.0925 0.3344 49 FE2 3d1+ -0.0770 0.1807 -0.2024 0.0278 0.0368 -0.2088 0.0521 -0.0816 0.1403 0.1185 50 FE2 3d1+ 0.1358 -0.2671 0.4592 -0.0530 -0.0718 0.3881 0.0410 0.1142 -0.2572 -0.2092 51 FE2 3d1+ -0.0618 0.3438 -0.7713 0.0873 -0.0525 0.0281 0.1251 0.0277 -0.1393 0.5913 52 FE2 3d2+ 0.1012 -0.2570 0.4100 0.0660 -0.0549 -0.0958 0.1401 -0.0947 0.0844 -0.0467 53 FE2 3d2+ -0.1839 0.5826 -0.8241 -0.1154 0.1317 0.1110 -0.2425 0.1757 -0.1079 0.1591 54 FE2 3d2+ 0.0964 -1.0357 1.1775 -0.1131 -0.1214 -0.1330 -0.2091 0.2133 0.2501 -0.5666 55 FE2 4f0 0.0056 0.0009 -0.0007 -0.0004 0.0006 -0.0007 0.0027 0.0056 -0.0009 -0.0004 56 FE2 4f1+ 0.0006 -0.0013 -0.0014 -0.0003 0.0018 -0.0015 -0.0013 0.0000 0.0026 0.0020 57 FE2 4f2+ 0.0001 0.0022 -0.0009 0.0020 -0.0008 0.0031 0.0041 -0.0027 0.0010 -0.0031 58 FE2 4f3+ 0.0006 0.0001 0.0001 0.0000 0.0007 -0.0009 0.0030 0.0055 0.0003 0.0032 59 H1 1s 0.0786 0.0233 -0.0264 0.0025 0.4503 0.7686 -0.4206 0.3016 -0.3672 -0.0440 60 H1 1s -0.1426 0.2815 -0.0071 0.2808 -0.8025 -1.8330 0.7387 -0.5876 0.8089 -0.0430 61 H23 1s 0.0764 -0.1338 0.1043 1.2188 1.0391 -0.1855 0.1568 -0.1281 0.1309 0.0579 62 H23 1s -0.1508 -0.0853 -0.1309 -2.8344 -2.1111 0.6567 -0.1536 0.1626 -0.6183 -0.1453 63 O1 1s -0.0061 0.0146 -0.0036 -0.0759 0.0440 0.1368 0.0203 -0.0063 -0.0227 0.0358 64 O1 1s 0.0985 0.0849 -0.0215 0.0453 0.0960 0.1867 -0.1041 0.0722 -0.1742 -0.0044 65 O1 2px 0.0340 -0.0584 -0.0005 -0.0926 -0.0803 -0.1616 0.0651 -0.0651 0.2141 -0.0225 66 O1 2px -0.0859 0.0068 0.0091 -0.1886 0.2308 0.4043 0.0622 -0.0022 -0.1839 0.1622 67 O1 2px -0.1144 -0.1896 0.0307 -0.4779 0.5317 1.3869 -0.4229 0.3396 -0.6463 0.1304 68 O1 2pz -0.0087 -0.0061 -0.0772 0.0401 -0.0364 -0.0109 0.0355 0.1632 -0.0586 0.0470 69 O1 2pz -0.1397 -0.0023 0.0805 0.1197 -0.1479 0.0707 -0.1925 -0.1998 -0.1532 -0.2815 70 O1 2pz 2.0133 0.5069 0.3364 -0.2753 0.4715 -0.1515 -0.0394 -0.4554 0.1411 -0.1812 71 O1 3d0 -0.0340 0.0318 -0.0017 -0.0030 -0.0012 -0.0575 0.0101 -0.0151 0.0384 0.0066 72 O1 3d1+ -0.0164 0.0006 -0.0030 0.0350 -0.0400 0.0191 -0.0387 -0.0028 -0.0529 -0.0389 73 O1 3d2+ 0.0270 -0.0050 -0.0035 -0.0122 0.0677 0.1195 -0.0712 0.0489 -0.0343 -0.0078 74 O23 1s -0.0072 -0.0045 -0.0047 0.1221 -0.0350 -0.1294 -0.0448 0.0211 0.0507 -0.0176 75 O23 1s 0.1450 -0.0806 0.0436 0.3723 0.3421 -0.0698 0.0019 -0.0317 0.1324 -0.0007 76 O23 2px -0.0725 0.1933 0.0189 0.2298 0.1347 0.6393 0.8162 -0.3075 -0.0717 -0.0242 77 O23 2px 0.1456 -0.2327 -0.0232 -0.3628 -0.0756 -0.9263 -1.3037 0.4928 0.1977 0.0162 78 O23 2px 0.1848 -1.5731 0.2127 -1.0553 -1.0258 1.0741 0.1431 0.1106 -0.5533 -0.0305 79 O23 2py 0.0322 -0.2264 0.0276 0.2898 0.4182 -0.2818 -0.5472 0.2145 0.2751 0.0566 80 O23 2py 0.0411 0.2449 -0.0197 -0.5934 -0.3435 0.6614 1.0289 -0.4628 -0.5154 0.0049 81 O23 2py 0.0977 0.9311 -0.1919 -1.4782 -0.8650 0.3011 -0.1945 0.0896 -0.3185 0.1297 82 O23 2pz 0.0034 -0.0071 0.1119 -0.0966 0.0970 -0.1123 0.3225 0.5547 0.1998 0.5197 83 O23 2pz -0.2961 -0.0741 -0.0851 -0.0144 -0.0110 0.1854 -0.5975 -1.3288 -0.1550 -0.9618 84 O23 2pz 4.3568 1.1654 -1.7143 0.2138 0.4309 -0.0933 -0.0488 -0.3887 0.0350 0.7928 85 O23 3d2- 0.0494 -0.0629 0.0187 0.1769 0.1166 0.0009 0.0941 -0.0478 0.0016 0.0014 86 O23 3d1- 0.0397 0.0159 0.0449 0.0221 -0.0237 -0.0091 0.0333 0.1425 -0.0518 0.0075 87 O23 3d0 -0.0515 -0.0387 -0.0009 -0.0531 -0.0662 0.0283 0.0059 0.0047 -0.0353 -0.0135 88 O23 3d1+ 0.0062 -0.0145 -0.1015 0.0129 -0.0099 -0.0048 0.0205 0.0798 -0.0331 0.0105 89 O23 3d2+ 0.0032 -0.0998 0.0014 -0.0935 -0.0822 0.0996 0.0852 -0.0256 0.0055 -0.0142 90 N12 1s 0.0499 -0.0157 -0.0065 -0.0091 0.0027 0.0034 -0.0090 0.0100 0.0053 0.0186 91 N12 2px -0.1773 0.1138 0.1219 0.1536 -0.1559 0.2094 -0.1036 0.0152 0.4754 -0.1660 92 N12 2px 0.2910 0.2342 0.1545 -0.1124 0.0627 -0.1567 0.1164 -0.1883 -0.4566 0.0370 93 N12 2py -0.3064 0.0231 -0.0755 0.1082 -0.0449 -0.1907 0.0294 -0.2301 -0.3807 0.2011 94 N12 2py 0.6323 -0.2214 -0.4419 -0.0501 -0.1705 0.1376 -0.3626 -0.0385 0.2329 -0.1794 95 N12 2pz -0.1452 0.0819 0.0927 0.0955 -0.0050 -0.0071 0.1372 0.2809 -0.0809 -0.4614 96 N12 2pz 0.3684 0.0181 0.0728 0.0869 -0.0942 0.1645 -0.0363 -0.0354 0.0081 0.6244 97 N3 1s 0.0206 0.0298 -0.0095 0.0145 -0.0023 -0.0002 0.0114 0.0012 0.0017 0.0020 98 N3 2px 0.1171 0.0374 -0.1533 -0.1980 0.3281 -0.3253 0.1914 -0.0789 -0.2702 -0.4301 99 N3 2px -0.2560 -0.2259 0.0027 0.3215 -0.4100 0.2671 -0.2108 0.3329 0.0858 0.3932 100 N3 2pz -0.1225 -0.2164 0.0166 -0.3304 0.3064 -0.1386 0.0375 -0.0658 -0.0648 -0.1585 101 N3 2pz 0.3114 0.2675 -0.1957 0.4553 -0.2593 0.0738 -0.0406 0.1904 0.2109 0.4459 102 N45 1s -0.0727 -0.0454 0.0151 -0.0067 -0.0102 0.0051 -0.0208 0.0065 -0.0102 -0.0046 103 N45 2px 0.2131 0.1275 -0.1157 0.0147 0.0278 0.0668 0.0932 0.1870 0.5899 -0.4367 104 N45 2px -0.6359 -0.0249 -0.1506 -0.0249 -0.0876 -0.0521 0.1159 -0.0836 -0.4979 0.5597 105 N45 2py 0.4226 0.1810 0.0596 0.0138 0.0623 -0.2077 0.2211 -0.0330 -0.4252 0.2519 106 N45 2py -1.0526 -0.6314 0.5444 -0.2208 -0.2076 0.0147 -0.1706 0.4521 0.3509 -0.2393 107 N45 2pz -0.3133 -0.2017 0.1469 -0.1241 -0.0348 -0.0750 0.0727 0.2695 -0.3154 -0.0572 108 N45 2pz 0.2120 0.1076 0.0630 0.0087 0.0087 -0.0739 -0.0425 -0.0859 0.3886 0.1920 109 N6 1s -0.0362 0.0258 -0.0017 0.0067 0.0018 -0.0017 0.0144 -0.0110 0.0113 -0.0045 110 N6 2px -0.2485 0.1324 0.0596 0.0627 0.0153 -0.0988 0.0835 -0.1809 0.0127 0.2748 111 N6 2px 0.5996 -0.1928 0.1139 -0.0461 0.0455 0.0518 -0.2305 -0.0023 -0.0567 -0.2600 112 N6 2pz -0.1542 0.1021 -0.0894 0.0125 -0.0230 0.0067 0.1414 0.1066 0.2087 -0.3911 113 N6 2pz 0.1010 -0.1144 -0.0607 -0.0562 -0.0755 0.0677 -0.0028 -0.0038 -0.2046 0.5647 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2567 1.2611 1.2867 1.2895 1.3088 1.3499 1.3719 1.4445 1.5582 2.0771 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0013 0.0019 -0.0080 0.0048 -0.0038 0.0182 0.0122 -0.0004 0.0214 -0.0552 2 FE1 1s 0.0106 0.0024 -0.0283 0.0028 -0.0263 0.0729 0.0274 0.0175 0.0171 -0.2008 3 FE1 1s -0.0720 0.0150 0.0156 0.0566 0.0706 -0.0872 0.0460 -0.0980 0.2534 0.1125 4 FE1 1s 0.0648 -0.0455 -0.3332 -0.3111 -0.4280 0.4651 -0.1733 0.5639 -1.5751 0.2845 5 FE1 1s -0.5733 -0.0846 0.3695 -0.4855 0.4472 -4.5017 -2.1835 -2.9275 -0.2869 0.1780 6 FE1 1s 0.1745 -0.0256 0.0274 -0.1130 -0.0871 -0.2562 -0.0899 -0.1222 0.0677 -0.0275 7 FE1 2px -0.0025 0.0010 0.0007 -0.0046 0.0080 -0.0151 0.0354 0.0024 -0.0128 -0.0070 8 FE1 2px -0.0189 0.0079 0.0054 -0.0353 0.0616 -0.1164 0.2725 0.0187 -0.0990 -0.0553 9 FE1 2px 0.0297 0.0001 -0.0113 0.0387 -0.0455 0.1283 -0.2303 -0.0612 0.0979 0.0647 10 FE1 2px -0.2541 0.0411 0.0162 -0.0740 0.0474 -0.7966 0.1730 0.9924 -0.1255 -0.0027 11 FE1 2px -0.1184 -0.3641 0.2601 -0.1326 -0.1259 0.1229 0.2181 -0.0982 -0.0373 0.0088 12 FE1 2pz -0.0033 -0.0013 0.0005 0.0009 0.0006 -0.0109 -0.0031 -0.0113 0.0161 -0.0504 13 FE1 2pz -0.0252 -0.0096 0.0034 0.0069 0.0047 -0.0838 -0.0236 -0.0873 0.1255 -0.3986 14 FE1 2pz 0.0219 -0.0025 0.0000 -0.0247 -0.0093 0.0261 -0.0179 0.0636 -0.1949 0.4748 15 FE1 2pz -0.0752 0.0347 -0.0555 0.2709 0.1438 0.2739 0.3829 -0.2100 1.0538 -0.3406 16 FE1 2pz -0.0310 0.0600 0.2001 0.3746 0.2721 1.0117 0.3975 0.5704 -0.0503 0.0515 17 FE1 3d0 0.0330 0.0409 0.0094 0.0629 0.0120 0.2364 0.1245 0.1154 0.0813 0.0212 18 FE1 3d0 -0.0831 -0.0900 -0.0096 -0.1624 -0.0302 -0.6430 -0.3184 -0.3095 -0.1719 -0.0604 19 FE1 3d0 -0.0811 -0.0068 0.2353 0.4047 0.3167 1.0029 0.1840 0.5224 -0.9105 0.0130 20 FE1 3d1+ -0.1394 -0.0206 -0.0186 -0.0178 0.0824 -0.0201 0.0744 -0.0105 -0.0051 -0.0263 21 FE1 3d1+ 0.3645 0.0591 -0.0237 0.0861 -0.2002 0.2440 -0.4194 -0.1238 0.0831 0.0687 22 FE1 3d1+ -0.4934 -0.1819 0.3550 0.2323 0.0158 0.4619 0.2494 -0.5498 0.0102 -0.1060 23 FE1 3d2+ 0.0174 0.0393 0.0781 0.0714 -0.0867 0.0391 -0.0070 -0.0346 -0.0042 0.0051 24 FE1 3d2+ -0.0706 -0.1145 -0.1416 -0.2203 0.2244 -0.2236 0.1767 0.1879 -0.0319 -0.0104 25 FE1 3d2+ -0.6680 -0.0360 0.5427 0.4030 -0.4310 0.1295 -0.4351 0.2026 0.0620 0.0620 26 FE1 4f0 -0.0034 -0.0012 0.0000 -0.0009 0.0003 -0.0128 -0.0029 -0.0093 0.0073 -0.0055 27 FE1 4f1+ 0.0017 -0.0037 -0.0006 -0.0009 -0.0025 0.0051 -0.0121 0.0001 0.0042 -0.0016 28 FE1 4f2+ -0.0023 0.0004 -0.0005 -0.0012 0.0030 -0.0095 0.0075 0.0097 -0.0030 0.0023 29 FE1 4f3+ -0.0026 -0.0002 -0.0026 0.0005 0.0004 -0.0048 -0.0001 -0.0061 0.0059 -0.0075 30 FE2 1s -0.0018 0.0006 -0.0014 -0.0078 -0.0086 -0.0191 -0.0004 0.0007 0.0239 -0.0460 31 FE2 1s -0.0249 -0.0035 -0.0256 -0.0239 -0.0279 -0.0590 -0.0160 -0.0122 0.0220 -0.1666 32 FE2 1s 0.0952 0.0246 0.1019 -0.0008 0.0057 0.0061 0.0746 0.0763 0.2685 0.0914 33 FE2 1s -0.3096 -0.0765 -0.6242 -0.1274 -0.1852 0.0169 -0.4092 -0.3873 -1.6693 0.2356 34 FE2 1s 0.7102 0.1730 0.0856 0.7126 -0.1771 4.4159 2.1834 2.8804 0.4953 -0.1186 35 FE2 1s -0.2136 0.0113 -0.1302 0.0649 0.0298 0.2512 0.1366 0.1267 0.0906 -0.0601 36 FE2 2px 0.0001 0.0009 -0.0013 -0.0014 0.0072 -0.0140 0.0347 0.0009 -0.0114 -0.0091 37 FE2 2px 0.0006 0.0070 -0.0101 -0.0106 0.0556 -0.1079 0.2678 0.0067 -0.0885 -0.0718 38 FE2 2px -0.0198 0.0027 0.0133 -0.0057 -0.0437 0.0667 -0.2483 0.0367 0.0878 0.0846 39 FE2 2px 0.2896 0.0450 0.0432 0.1071 -0.0388 0.4084 0.6860 -0.9488 -0.1582 -0.0230 40 FE2 2px 0.0973 -0.0145 -0.2307 0.1909 0.0608 -0.1504 0.0674 0.1204 -0.0117 0.0022 41 FE2 2pz -0.0042 -0.0013 -0.0025 -0.0007 0.0006 -0.0093 -0.0058 -0.0097 -0.0170 0.0445 42 FE2 2pz -0.0323 -0.0100 -0.0191 -0.0050 0.0044 -0.0719 -0.0448 -0.0756 -0.1322 0.3529 43 FE2 2pz 0.0299 0.0130 0.0327 -0.0069 -0.0065 -0.0005 0.0339 0.0496 0.1975 -0.4176 44 FE2 2pz -0.1456 -0.0341 -0.3398 0.1711 0.0066 0.5374 -0.0306 -0.1265 -1.0413 0.2044 45 FE2 2pz -0.2803 0.0424 -0.4716 0.0583 -0.1903 1.0334 0.5621 0.6020 0.1957 -0.1482 46 FE2 3d0 -0.0191 -0.0190 0.0444 -0.0373 0.0133 -0.2649 -0.0843 -0.1238 0.0667 0.0228 47 FE2 3d0 0.0546 0.0524 -0.1103 0.1080 -0.0287 0.7075 0.2529 0.3347 -0.1323 -0.0702 48 FE2 3d0 0.3712 -0.0703 0.5245 -0.0761 0.2114 -0.8993 -0.8087 -0.5797 -0.9943 -0.0220 49 FE2 3d1+ -0.1719 0.4120 0.0795 0.1057 -0.1599 0.0186 -0.1217 -0.0193 0.0044 0.0302 50 FE2 3d1+ 0.3939 -0.6805 -0.1653 -0.1562 0.3175 -0.0931 0.5657 -0.0834 -0.0888 -0.0670 51 FE2 3d1+ -0.5025 0.0431 0.3215 0.2984 -0.1225 0.5131 0.1510 -0.5363 -0.0418 0.0991 52 FE2 3d2+ -0.0178 0.3160 0.0423 0.0487 -0.1375 -0.0528 -0.0793 0.0275 -0.0030 0.0093 53 FE2 3d2+ 0.0219 -0.5518 -0.0890 -0.0451 0.3009 0.1034 0.3745 -0.1574 -0.0415 -0.0120 54 FE2 3d2+ 0.7252 0.5417 -0.2497 0.0468 -0.4187 0.0429 -0.4926 -0.2685 0.0786 0.0552 55 FE2 4f0 -0.0032 -0.0022 -0.0007 -0.0014 0.0009 -0.0107 -0.0065 -0.0085 -0.0083 0.0058 56 FE2 4f1+ -0.0015 -0.0011 -0.0009 0.0019 -0.0013 0.0053 -0.0116 -0.0010 0.0037 -0.0011 57 FE2 4f2+ -0.0007 -0.0003 0.0002 0.0005 -0.0015 -0.0015 -0.0120 0.0083 0.0032 -0.0022 58 FE2 4f3+ 0.0018 0.0010 0.0009 -0.0013 -0.0015 0.0035 0.0027 0.0057 0.0064 -0.0073 59 H1 1s 0.0190 0.4686 0.0740 0.1761 -0.3456 0.0281 -0.2235 -0.0184 0.3361 0.0631 60 H1 1s -0.0311 -0.9075 -0.0292 -0.3077 0.8085 0.2628 -0.3445 -0.0615 1.1982 0.0861 61 H23 1s -0.0602 -0.2118 -0.0892 -0.1290 0.2153 -0.1459 0.4889 0.0047 0.5376 0.1112 62 H23 1s 0.2577 0.7329 0.7434 0.5362 -0.2581 -0.6642 0.8409 -0.0896 1.8936 -0.1706 63 O1 1s 0.0024 -0.0532 -0.0365 -0.0258 0.0276 0.0014 0.0331 0.0123 -0.2746 -0.4801 64 O1 1s 0.0137 0.2357 0.0687 0.0329 -0.0117 -0.0738 0.1485 0.0063 -0.1959 -0.7271 65 O1 2px 0.0077 -0.3183 -0.0421 -0.0424 0.1264 0.2366 -0.5245 -0.0418 0.6920 0.0153 66 O1 2px -0.0160 0.0529 -0.0868 -0.0865 0.0245 -0.4446 1.1484 0.1130 -1.9570 -0.0694 67 O1 2px 0.0743 0.5031 0.0630 0.1646 -0.2884 -0.0642 -0.0923 0.0171 -0.8101 0.0553 68 O1 2pz 0.0490 -0.0903 0.1733 -0.1766 -0.0594 -0.1136 -0.0798 0.9554 0.0340 -0.0023 69 O1 2pz 0.0855 -0.0646 -0.3446 0.3553 0.1600 0.3722 0.2318 -1.7868 -0.0668 -0.0009 70 O1 2pz 0.6359 0.2690 -0.0399 -0.4178 -0.2536 0.8541 0.4061 1.3091 0.1341 -0.0159 71 O1 3d0 -0.0021 -0.0536 -0.0043 -0.0205 0.0514 -0.0148 0.0555 0.0013 -0.0257 -0.0868 72 O1 3d1+ 0.0393 -0.0560 -0.0099 0.0049 0.0124 0.0476 0.0342 -0.1213 -0.0080 0.0113 73 O1 3d2+ 0.0031 0.0415 0.0044 0.0194 -0.0386 0.0180 -0.0608 -0.0048 0.0712 -0.0286 74 O23 1s -0.0172 0.0317 -0.0402 -0.0019 -0.0712 0.1026 -0.2025 0.0187 -0.6076 0.0000 75 O23 1s -0.0010 -0.1564 -0.0265 0.0157 0.0045 0.1436 -0.2678 0.0140 -0.4943 -0.1042 76 O23 2px 0.0537 -0.2078 -0.1140 -0.0526 -0.0229 0.2581 -0.5021 0.0118 -0.4005 -0.0318 77 O23 2px -0.0804 0.2471 0.2414 0.0753 0.1672 -0.5594 1.1399 -0.0392 1.4198 -0.0108 78 O23 2px 0.1615 0.5192 0.1950 0.3859 -0.7183 -0.0029 -0.6607 -0.0777 0.9412 -0.0815 79 O23 2py -0.0696 -0.2243 -0.1947 -0.0946 0.0070 0.3094 -0.6106 0.0121 -0.7104 -0.0768 80 O23 2py 0.1419 0.1609 0.3856 0.1311 0.2358 -0.8578 1.8210 -0.0368 2.3921 0.0678 81 O23 2py -0.0086 0.2137 0.0428 -0.0470 0.1638 -0.3757 0.8487 -0.0073 1.2608 -0.3603 82 O23 2pz 0.5355 0.1812 0.1009 0.0368 -0.1300 0.8566 0.3452 -0.0241 0.0297 -0.0016 83 O23 2pz -1.2356 -0.0993 -0.1956 -0.0398 0.2376 -1.5437 -0.6561 0.1950 -0.0622 -0.0053 84 O23 2pz 0.4295 -0.1817 0.2016 0.6998 -0.2185 2.8721 1.4779 1.5282 0.2059 -0.0069 85 O23 3d2- -0.0013 -0.0191 -0.0036 -0.0124 0.0229 -0.0340 0.1086 0.0044 0.0672 -0.3261 86 O23 3d1- 0.1020 -0.0545 0.0135 -0.0168 -0.0054 0.0920 0.0472 -0.0679 -0.0008 -0.0249 87 O23 3d0 0.0125 0.0550 0.0311 0.0329 -0.0398 0.0200 -0.0878 -0.0053 -0.0058 -0.9841 88 O23 3d1+ 0.0316 -0.0402 0.0225 -0.0078 -0.0051 0.0338 0.0174 0.0050 0.0000 -0.0013 89 O23 3d2+ 0.0144 -0.0330 0.0013 -0.0001 0.0026 0.0109 -0.0184 0.0034 -0.0660 0.6347 90 N12 1s -0.0001 0.0058 -0.0168 -0.0014 -0.0055 -0.0031 -0.0177 0.0042 -0.0085 0.0010 91 N12 2px -0.2450 -0.3936 0.5781 -0.2929 -0.7780 0.0497 0.2088 -0.1549 0.0459 -0.0331 92 N12 2px 0.5131 0.3612 -0.7588 0.2480 0.8147 0.1804 -0.1388 0.0526 -0.1324 0.0306 93 N12 2py 0.4822 0.1032 -0.4875 -0.1779 -0.1717 -0.1416 -0.0450 0.0245 0.1205 -0.0332 94 N12 2py -0.5743 -0.0422 0.4915 0.3367 0.0299 0.3727 -0.0701 0.2423 -0.2774 0.0033 95 N12 2pz -0.3086 0.1098 0.4497 0.4753 0.7141 0.2654 0.0294 0.0997 -0.0542 -0.0289 96 N12 2pz 0.5399 0.0292 -0.5874 -0.6194 -0.8821 -0.3888 -0.0498 0.1763 0.3233 0.0914 97 N3 1s -0.0013 -0.0091 0.0018 -0.0081 -0.0026 -0.0015 0.0120 -0.0023 -0.0048 -0.0005 98 N3 2px 0.1912 -0.1101 0.2148 -0.0295 -0.2540 0.0330 0.0086 -0.0461 -0.0881 0.0175 99 N3 2px -0.1611 0.1837 -0.1721 0.0920 0.1792 -0.1631 -0.2157 0.0319 0.2131 0.0219 100 N3 2pz 0.0785 0.0075 0.0863 0.0313 -0.0577 0.0316 -0.0309 0.0019 -0.0038 0.0015 101 N3 2pz -0.1113 -0.1236 -0.0857 -0.1281 -0.0592 0.0717 0.1774 -0.0998 0.1471 -0.0162 102 N45 1s -0.0061 -0.0021 -0.0054 -0.0093 -0.0058 0.0152 -0.0133 -0.0046 -0.0111 0.0007 103 N45 2px 0.2849 -0.0803 -0.5320 0.7391 -0.2691 -0.2369 0.1131 0.1684 0.0538 -0.0288 104 N45 2px -0.5652 0.0214 0.6419 -0.7574 0.2898 0.0684 -0.2718 -0.0671 -0.1681 0.0341 105 N45 2py -0.6680 0.0074 -0.0943 -0.0178 -0.1889 0.1765 0.0662 -0.0102 0.1126 -0.0271 106 N45 2py 0.7353 0.2524 0.0781 -0.0619 0.0184 -0.3170 -0.4196 -0.2907 -0.3074 0.0064 107 N45 2pz -0.6285 -0.3289 -0.6005 0.2985 -0.3736 0.2664 0.1779 0.1459 0.0415 0.0239 108 N45 2pz 0.9520 0.1687 0.7400 -0.2777 0.4493 -0.4124 -0.2995 0.0859 -0.2551 -0.0899 109 N6 1s -0.0021 0.0026 -0.0103 0.0056 0.0016 -0.0049 0.0102 0.0054 -0.0077 -0.0003 110 N6 2px 0.0346 -0.0548 0.1577 0.4260 -0.1141 -0.0951 -0.0556 0.0323 -0.0759 0.0109 111 N6 2px -0.0345 0.2692 -0.1007 -0.3691 -0.0145 0.2840 0.0000 -0.0372 0.2209 0.0184 112 N6 2pz -0.1289 0.3596 -0.3007 -0.4513 0.0413 0.1358 0.0837 0.0271 0.0178 -0.0054 113 N6 2pz 0.1777 -0.1977 0.5394 0.4348 -0.0683 0.0017 -0.1384 -0.1476 -0.1440 0.0165 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1156 2.1467 2.2011 2.2461 2.3819 2.4039 2.4616 2.5162 2.5794 2.6566 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0492 0.0144 -0.1395 -0.0524 -0.0124 0.1683 0.0814 0.0701 0.0271 -0.0469 2 FE1 1s 0.1803 0.0476 -0.5117 -0.2087 -0.0561 0.6712 0.3157 0.2946 0.1370 -0.1846 3 FE1 1s -0.0986 -0.0072 0.2747 0.1726 0.0656 -0.5325 -0.2310 -0.2903 -0.2329 0.1377 4 FE1 1s -0.1616 -0.1874 0.8685 -0.2789 -0.1255 0.7553 -0.0380 0.4451 0.6010 0.0575 5 FE1 1s -0.2098 -0.6461 4.6961 -0.3534 0.7953 -0.3108 2.3509 0.0560 -0.2038 -0.0936 6 FE1 1s 0.0062 -0.0691 0.4680 -0.0794 0.0616 0.0301 0.2167 0.0391 0.0731 -0.0038 7 FE1 2px 0.0127 0.0524 0.0152 0.0472 0.0870 0.0357 -0.0294 -0.0733 0.0412 -0.0509 8 FE1 2px 0.1014 0.4166 0.1213 0.3763 0.6983 0.2864 -0.2373 -0.5925 0.3339 -0.4150 9 FE1 2px -0.1221 -0.5012 -0.1360 -0.4545 -0.9154 -0.3625 0.2867 0.7551 -0.4081 0.4552 10 FE1 2px 0.1265 0.5819 -0.0232 0.1553 1.6031 0.3242 -0.2660 -0.4911 -0.0138 0.2417 11 FE1 2px 0.0443 0.2196 0.0152 0.0383 0.3866 0.0944 -0.0817 -0.1721 -0.0201 0.0019 12 FE1 2pz 0.0319 0.0052 -0.0781 -0.0266 -0.0237 0.0417 -0.0848 0.0129 0.0576 0.0170 13 FE1 2pz 0.2533 0.0413 -0.6216 -0.2123 -0.1903 0.3352 -0.6836 0.1041 0.4660 0.1385 14 FE1 2pz -0.3121 -0.0620 0.8182 0.2560 0.2308 -0.4375 0.8170 -0.1314 -0.5664 -0.1623 15 FE1 2pz 0.3391 0.3152 -2.2028 0.0058 -0.2403 0.4657 -0.7637 -0.0082 -0.0207 0.0094 16 FE1 2pz 0.0172 0.2042 -1.4521 0.1741 -0.2281 0.0682 -0.7067 -0.0591 -0.1123 0.0180 17 FE1 3d0 -0.0074 0.0071 -0.0306 0.0063 -0.0013 0.0030 -0.0095 0.0100 0.0515 0.0056 18 FE1 3d0 0.0226 -0.0354 0.1868 -0.0410 0.0147 0.0110 0.0717 -0.0116 -0.0796 -0.0161 19 FE1 3d0 -0.0825 -0.0575 0.4640 -0.0174 0.0456 -0.1741 0.1756 0.0184 0.0461 -0.0139 20 FE1 3d1+ -0.0484 0.0140 -0.0210 -0.0110 0.0820 0.0094 0.0139 0.0049 -0.0182 0.1056 21 FE1 3d1+ 0.0840 -0.0805 0.0803 0.0594 -0.2933 -0.0290 -0.0424 -0.0664 0.1583 -0.4240 22 FE1 3d1+ -0.0782 -0.0136 0.0314 0.1004 -0.6901 -0.1153 0.1242 0.3212 0.0102 0.0124 23 FE1 3d2+ -0.0547 -0.0645 -0.0073 -0.0560 -0.0062 -0.0107 -0.0153 -0.0223 0.0265 -0.0742 24 FE1 3d2+ 0.1579 0.1649 -0.0035 0.1170 0.0699 0.0300 0.0511 0.0814 -0.1367 0.3028 25 FE1 3d2+ 0.2006 0.3136 0.0535 0.1386 0.2354 0.0911 -0.0574 -0.2492 0.1251 -0.0158 26 FE1 4f0 0.0044 -0.0001 -0.0001 -0.0043 0.0026 0.0087 0.0176 0.0009 -0.0081 -0.0064 27 FE1 4f1+ -0.0016 -0.0031 0.0014 0.0056 -0.0129 0.0006 -0.0006 -0.0031 0.0091 -0.0132 28 FE1 4f2+ 0.0117 0.0103 -0.0012 0.0029 0.0143 0.0028 0.0022 -0.0002 -0.0104 0.0297 29 FE1 4f3+ 0.0059 0.0021 -0.0131 -0.0040 0.0020 0.0105 0.0137 0.0007 -0.0089 -0.0064 30 FE2 1s 0.0365 -0.0218 0.1136 -0.0830 -0.0137 0.1749 -0.0719 0.0670 0.0235 0.0306 31 FE2 1s 0.1339 -0.0767 0.4066 -0.3173 -0.0526 0.6936 -0.2803 0.2787 0.1220 0.1232 32 FE2 1s -0.0737 0.0300 -0.1817 0.2173 0.0361 -0.5372 0.2123 -0.2654 -0.2186 -0.1072 33 FE2 1s -0.0654 0.1775 -1.0301 -0.0128 -0.0573 0.6854 0.0268 0.3783 0.5885 0.0065 34 FE2 1s 0.0856 0.6617 -4.6063 0.6864 -0.7087 -0.6454 -2.3540 -0.4738 -0.4088 0.0727 35 FE2 1s 0.0433 0.0661 -0.4744 0.0304 -0.0628 0.0021 -0.2201 -0.0083 0.0553 0.0129 36 FE2 2px 0.0083 -0.0496 -0.0008 0.0434 -0.0873 0.0196 0.0332 -0.0793 0.0401 0.0483 37 FE2 2px 0.0667 -0.3942 -0.0067 0.3467 -0.7012 0.1572 0.2683 -0.6414 0.3254 0.3939 38 FE2 2px -0.0809 0.4740 -0.0025 -0.4100 0.9163 -0.1960 -0.3283 0.8252 -0.3986 -0.4342 39 FE2 2px 0.0751 -0.5822 0.0602 0.0205 -1.5846 0.0610 0.3082 -0.6622 -0.0127 -0.1535 40 FE2 2px 0.0280 -0.2111 -0.0102 0.0144 -0.3796 0.0292 0.0937 -0.2074 -0.0209 0.0292 41 FE2 2pz -0.0246 0.0101 -0.0708 0.0416 -0.0177 -0.0429 -0.0841 -0.0222 -0.0626 0.0075 42 FE2 2pz -0.1953 0.0805 -0.5639 0.3322 -0.1421 -0.3451 -0.6785 -0.1798 -0.5071 0.0609 43 FE2 2pz 0.2379 -0.1101 0.7465 -0.4199 0.1686 0.4575 0.8137 0.2281 0.6182 -0.0696 44 FE2 2pz -0.1378 0.3466 -2.1540 0.5232 -0.1961 -0.5931 -0.8031 -0.1824 -0.0495 0.0424 45 FE2 2pz 0.0895 0.2025 -1.4415 0.1544 -0.2036 -0.1586 -0.7175 -0.0923 0.0534 0.0391 46 FE2 3d0 -0.0081 -0.0065 0.0266 -0.0010 -0.0022 0.0055 0.0061 0.0139 0.0533 0.0022 47 FE2 3d0 0.0316 0.0336 -0.1848 0.0060 -0.0083 -0.0055 -0.0688 -0.0344 -0.0925 0.0046 48 FE2 3d0 0.0030 0.0415 -0.4270 0.0826 -0.0504 -0.1625 -0.1715 0.0119 0.0462 0.0174 49 FE2 3d1+ 0.0521 0.0148 -0.0161 0.0218 0.0869 0.0015 0.0138 0.0080 0.0188 0.1098 50 FE2 3d1+ -0.0974 -0.0845 0.0458 -0.0945 -0.3073 -0.0141 -0.0403 0.0098 -0.1545 -0.3807 51 FE2 3d1+ 0.0789 -0.0213 0.0035 -0.1706 -0.6411 -0.0014 0.1484 -0.3851 -0.0111 0.0591 52 FE2 3d2+ -0.0455 0.0705 -0.0117 -0.0599 0.0203 -0.0104 0.0171 -0.0165 0.0269 0.0752 53 FE2 3d2+ 0.1358 -0.1801 0.0345 0.1206 -0.1028 0.0198 -0.0528 0.0501 -0.1330 -0.2692 54 FE2 3d2+ 0.1756 -0.3256 0.0180 0.1332 -0.2201 0.0587 0.0773 -0.2669 0.1252 0.0203 55 FE2 4f0 -0.0044 0.0007 0.0001 0.0046 0.0032 -0.0092 0.0152 0.0007 0.0083 -0.0037 56 FE2 4f1+ -0.0014 0.0042 -0.0005 0.0066 0.0126 0.0022 -0.0010 -0.0008 0.0070 0.0096 57 FE2 4f2+ -0.0103 0.0117 -0.0019 -0.0025 0.0148 -0.0006 0.0019 0.0039 0.0096 0.0242 58 FE2 4f3+ 0.0049 -0.0028 0.0130 -0.0080 -0.0022 0.0120 -0.0110 0.0010 -0.0085 0.0031 59 H1 1s 0.0547 0.0038 0.0135 0.0968 -0.0082 0.1822 0.0070 0.0481 0.0831 -0.0870 60 H1 1s 0.2728 0.0004 0.0516 0.1802 0.0444 -0.1393 0.0109 -0.6646 0.0539 0.0541 61 H23 1s -0.0402 -0.0001 -0.0366 -0.1782 -0.0277 0.5527 0.0413 -0.1169 -1.0341 0.0042 62 H23 1s -0.2608 0.0106 0.0261 0.0735 0.0459 -0.8053 -0.0421 0.4003 0.2112 -0.0135 63 O1 1s -0.4876 0.0236 -0.0422 -0.1205 -0.0675 0.4416 0.0007 0.7819 -0.1133 -0.1246 64 O1 1s -0.7040 0.0256 -0.0941 -0.3604 -0.1212 0.6897 -0.0095 1.6771 -0.2418 -0.2057 65 O1 2px 0.0201 0.0089 0.0252 0.1462 0.0020 0.1222 0.0096 -0.1798 0.0351 -0.0314 66 O1 2px -0.1867 -0.0159 -0.0570 -0.2870 -0.0043 -0.4194 -0.0266 0.3371 -0.1477 0.1221 67 O1 2px -0.2644 -0.0044 -0.0508 -0.1534 -0.0565 0.1556 -0.0135 0.8295 -0.0126 -0.0704 68 O1 2pz 0.0005 -0.0032 -0.0210 0.0017 0.0494 0.0075 -0.0945 0.0053 -0.0044 0.1832 69 O1 2pz -0.0049 -0.1339 -0.0551 -0.0027 -0.4817 -0.0498 0.1829 -0.0435 0.0078 -0.5872 70 O1 2pz -0.0254 -0.4629 -0.3935 0.0244 -0.6849 -0.0754 -0.0394 -0.0615 -0.0129 0.0620 71 O1 3d0 0.2388 -0.0311 -0.0503 -0.5990 0.0730 -0.3370 0.0016 -0.1337 0.0062 -0.0755 72 O1 3d1+ -0.0043 0.1720 0.3583 -0.0442 0.2739 0.0410 -0.2535 0.0422 -0.0144 0.8650 73 O1 3d2+ 0.1663 -0.0183 -0.0205 -0.3192 0.0593 -0.2907 0.0027 -0.4262 -0.0191 0.0608 74 O23 1s 0.9281 -0.0594 -0.0529 -0.5312 -0.0312 1.2518 0.0824 -0.4571 -0.6500 -0.0189 75 O23 1s 1.5426 -0.0919 -0.0783 -0.8399 -0.0587 2.4143 0.1505 -1.1037 -0.8522 -0.0152 76 O23 2px -0.0431 0.0034 0.0002 -0.0123 0.0102 -0.0256 -0.0010 -0.1632 0.2136 0.0126 77 O23 2px 0.1122 -0.0057 -0.0055 0.0024 -0.0388 0.2762 0.0134 0.4442 -0.7280 -0.0364 78 O23 2px 0.0788 -0.0164 0.0318 0.0209 0.0352 -0.6029 -0.0352 0.4949 0.2260 -0.0467 79 O23 2py 0.0299 0.0019 0.0260 0.1541 -0.0029 -0.0756 -0.0094 -0.0508 0.3615 0.0090 80 O23 2py -0.0299 -0.0073 -0.0836 -0.5167 -0.0050 0.6001 0.0497 -0.0315 -1.2794 -0.0104 81 O23 2py -0.2015 0.0151 0.0166 0.0259 0.0528 -0.7820 -0.0407 0.2507 0.0691 0.0026 82 O23 2pz -0.0015 -0.0237 0.0410 -0.0146 -0.1228 0.0009 -0.2439 -0.0152 -0.0053 -0.1019 83 O23 2pz 0.0251 0.2557 -0.3681 0.0811 0.6256 0.0190 0.4218 0.0461 0.0053 0.4336 84 O23 2pz 0.0046 0.6312 -0.6714 0.0889 0.4594 -0.0070 -0.5581 -0.0444 -0.0268 -0.0589 85 O23 3d2- 0.6116 -0.0211 0.0984 0.4901 0.0069 -0.6839 -0.0479 0.5236 0.4917 -0.0255 86 O23 3d1- 0.0131 -0.2491 -0.8617 0.1615 0.7525 0.0164 0.6545 0.0512 0.0058 0.4792 87 O23 3d0 0.2455 0.0039 0.0984 0.3414 0.0076 -0.0576 0.0231 -0.1974 -0.8815 0.0052 88 O23 3d1+ 0.0807 1.2252 -0.2505 -0.0250 -0.4416 -0.0621 0.4789 -0.0050 0.0047 0.1806 89 O23 3d2+ 0.9406 -0.0537 0.0345 0.2165 -0.0461 0.2379 0.0030 0.2939 -0.3122 -0.0133 90 N12 1s -0.0005 -0.0012 -0.0014 -0.0009 -0.0024 0.0063 -0.0064 0.0021 0.0092 -0.0012 91 N12 2px 0.0117 -0.0008 -0.0479 0.0165 -0.0275 0.0375 -0.0340 -0.0187 0.0373 -0.0186 92 N12 2px -0.0976 -0.1348 -0.0950 -0.1836 -0.0649 -0.0431 -0.0299 0.1723 -0.0224 -0.0805 93 N12 2py 0.0244 0.0146 -0.0914 -0.0098 0.0289 0.0559 -0.0717 -0.0134 0.0577 -0.0264 94 N12 2py 0.0820 0.1201 -0.0882 0.0731 -0.0419 0.1061 -0.0452 -0.0449 0.0775 -0.0069 95 N12 2pz 0.0079 0.0098 -0.0514 0.0108 0.0071 0.0545 -0.0594 -0.0071 0.0473 -0.0212 96 N12 2pz -0.0098 -0.0334 -0.0367 -0.0300 0.1250 -0.0359 -0.0461 -0.0864 0.0431 0.0090 97 N3 1s 0.0014 0.0012 -0.0029 -0.0021 -0.0018 0.0028 -0.0034 0.0030 0.0033 0.0035 98 N3 2px -0.0212 -0.0043 0.0660 0.0307 0.0471 -0.0083 0.0146 -0.0477 0.0001 -0.0478 99 N3 2px 0.0201 0.0100 0.0732 -0.0017 -0.0213 -0.0571 0.0218 -0.0155 -0.0009 -0.0368 100 N3 2pz 0.0158 -0.0032 -0.0329 -0.0310 -0.0267 0.0082 -0.0120 0.0248 0.0026 0.0272 101 N3 2pz -0.0295 0.0368 0.0050 0.0831 -0.1405 -0.0378 0.0065 0.0729 0.0205 0.0043 102 N45 1s 0.0001 0.0006 0.0019 -0.0013 0.0015 0.0075 0.0070 0.0033 0.0103 0.0020 103 N45 2px 0.0059 0.0031 0.0504 0.0070 0.0231 0.0401 0.0349 -0.0116 0.0387 0.0213 104 N45 2px -0.0797 0.1255 0.0338 -0.2027 0.0640 -0.0238 0.0239 0.1938 -0.0176 0.0634 105 N45 2py 0.0144 -0.0154 0.0841 -0.0324 -0.0320 0.0494 0.0726 -0.0093 0.0608 0.0298 106 N45 2py 0.0762 -0.1329 0.1212 0.0513 0.0173 0.1295 0.0601 -0.0215 0.0853 0.0046 107 N45 2pz -0.0040 0.0110 -0.0539 0.0035 0.0187 -0.0510 -0.0626 0.0021 -0.0505 -0.0228 108 N45 2pz 0.0174 -0.0435 -0.0096 0.0412 0.0874 0.0629 -0.0350 0.1009 -0.0398 -0.0173 109 N6 1s 0.0003 -0.0012 0.0008 -0.0013 0.0001 0.0025 0.0026 0.0026 0.0030 -0.0027 110 N6 2px -0.0145 0.0100 -0.0526 0.0384 -0.0383 -0.0173 -0.0136 -0.0482 -0.0038 0.0397 111 N6 2px 0.0179 -0.0091 -0.0655 0.0194 0.0360 -0.0585 -0.0254 -0.0209 -0.0054 0.0338 112 N6 2pz -0.0124 0.0028 -0.0255 0.0369 -0.0279 -0.0116 -0.0112 -0.0317 -0.0031 0.0290 113 N6 2pz 0.0361 0.0216 -0.0056 -0.1010 -0.1278 0.0170 0.0202 -0.0827 -0.0195 0.0036 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.6871 2.8090 3.0093 3.2944 3.4731 5.1106 5.1265 5.1297 5.1395 5.1644 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0528 -0.3101 0.0956 0.5004 -0.3217 -0.0140 0.0019 -0.0224 0.0013 0.0058 2 FE1 1s 0.1964 -1.2958 0.4133 2.2545 -1.4913 -0.0689 0.0095 -0.1109 0.0063 0.0297 3 FE1 1s -0.0881 1.2197 -0.4311 -2.6182 1.8622 0.0925 -0.0140 0.1508 -0.0076 -0.0442 4 FE1 1s -0.2884 -0.6781 0.3609 3.7123 -2.2953 -0.2271 0.0233 -0.2679 0.0091 0.0698 5 FE1 1s 0.1210 0.2355 -0.0764 -1.7596 0.3573 -0.1152 -0.0252 -0.3794 0.0621 -0.0352 6 FE1 1s -0.0373 -0.0217 0.0044 0.1720 0.0129 -0.0179 -0.0013 -0.0522 0.0059 -0.0022 7 FE1 2px 0.0253 0.0057 0.0195 0.0012 0.0002 -0.0001 -0.0001 0.0001 -0.0013 -0.0003 8 FE1 2px 0.2060 0.0470 0.1619 0.0097 0.0019 -0.0006 -0.0009 0.0002 -0.0115 -0.0013 9 FE1 2px -0.2522 -0.0385 -0.1334 -0.0155 0.0032 0.0003 0.0011 0.0013 0.0201 0.0150 10 FE1 2px -0.1682 -0.2028 -0.6505 0.0455 -0.0596 0.0035 -0.0261 -0.0183 -0.0470 -0.2468 11 FE1 2px -0.0878 -0.0436 -0.0998 0.0148 -0.0160 -0.0012 -0.0020 -0.0061 -0.0107 -0.0024 12 FE1 2pz -0.0382 0.0417 -0.0085 -0.0087 0.0067 0.0005 0.0001 0.0013 -0.0001 0.0003 13 FE1 2pz -0.3106 0.3419 -0.0704 -0.0721 0.0557 0.0039 0.0007 0.0126 -0.0010 0.0034 14 FE1 2pz 0.3724 -0.4117 0.0983 0.2127 -0.1969 -0.0114 -0.0023 -0.0324 0.0022 -0.0041 15 FE1 2pz 0.1163 0.0615 -0.1308 -2.5215 1.1760 0.1446 -0.0092 0.3053 -0.0134 -0.0379 16 FE1 2pz 0.0701 -0.0036 -0.0048 0.0219 0.0305 0.0350 0.0049 0.1449 -0.0192 0.0049 17 FE1 3d0 -0.0282 -0.0285 -0.0004 -0.0790 0.0369 0.0127 -0.0017 0.0151 -0.0018 0.0008 18 FE1 3d0 0.0357 0.1097 -0.0094 0.3810 -0.0420 -0.0440 -0.0009 -0.0608 0.0064 -0.0043 19 FE1 3d0 -0.0300 -0.2972 0.1036 1.1340 -0.4211 -0.0041 0.0039 -0.1074 0.0031 0.0117 20 FE1 3d1+ -0.0068 -0.0273 -0.1015 0.0033 -0.0067 0.0006 -0.0048 -0.0018 -0.0047 -0.0162 21 FE1 3d1+ 0.1506 0.1366 0.4797 -0.0149 0.0333 -0.0024 0.0138 0.0050 0.0127 0.0900 22 FE1 3d1+ 0.1012 0.0808 0.2055 -0.0116 0.0221 0.0009 0.0195 0.0130 0.0186 0.0910 23 FE1 3d2+ 0.0244 0.0106 0.0280 -0.0009 0.0013 0.0004 -0.0005 -0.0006 0.0022 0.0115 24 FE1 3d2+ -0.1418 -0.0679 -0.1952 0.0058 -0.0121 0.0017 0.0002 -0.0029 -0.0076 -0.0556 25 FE1 3d2+ 0.0963 -0.0492 -0.2376 0.0141 -0.0220 0.0001 0.0099 -0.0094 -0.0086 -0.0316 26 FE1 4f0 0.0097 -0.0085 -0.0020 0.0163 0.0782 -0.2723 0.0362 0.6728 -0.0742 0.1258 27 FE1 4f1+ 0.0096 0.0085 0.0356 -0.0004 0.0033 0.0034 -0.8791 -0.0201 0.0240 -0.3688 28 FE1 4f2+ -0.0132 -0.0122 -0.0512 0.0012 -0.0057 -0.0211 -0.4461 0.0615 0.2538 0.7650 29 FE1 4f3+ 0.0108 -0.0085 -0.0015 -0.0331 0.0691 0.3095 0.0329 -0.6061 0.0009 0.2198 30 FE2 1s 0.0613 -0.2991 0.0906 -0.4891 -0.3533 0.0049 0.0012 0.0258 -0.0010 0.0016 31 FE2 1s 0.2306 -1.2468 0.3902 -2.1991 -1.6348 0.0242 0.0058 0.1274 -0.0048 0.0074 32 FE2 1s -0.1172 1.1631 -0.4035 2.5373 2.0289 -0.0331 -0.0082 -0.1725 0.0059 -0.0092 33 FE2 1s -0.2733 -0.5981 0.3188 -3.5818 -2.5214 0.0110 0.0112 0.3478 -0.0111 0.0003 34 FE2 1s 0.0833 0.3786 -0.1161 1.7462 0.4188 0.1766 0.0199 0.3560 -0.0620 0.0309 35 FE2 1s -0.0334 -0.0064 0.0013 -0.1716 0.0005 0.0231 0.0013 0.0504 -0.0058 0.0011 36 FE2 2px 0.0391 0.0060 0.0205 -0.0005 0.0006 0.0000 0.0014 0.0002 0.0000 0.0029 37 FE2 2px 0.3184 0.0495 0.1699 -0.0044 0.0049 0.0000 0.0129 0.0018 0.0008 0.0241 38 FE2 2px -0.3790 -0.0408 -0.1401 0.0076 -0.0002 0.0000 -0.0189 -0.0029 -0.0038 -0.0343 39 FE2 2px -0.1770 -0.2127 -0.6598 -0.0330 -0.0560 0.0013 0.0152 0.0125 0.0333 0.1239 40 FE2 2px -0.0709 -0.0433 -0.0991 -0.0056 -0.0112 0.0031 0.0093 0.0028 -0.0062 -0.0050 41 FE2 2pz 0.0433 -0.0411 0.0085 -0.0084 -0.0066 0.0008 0.0000 0.0014 -0.0002 0.0000 42 FE2 2pz 0.3524 -0.3373 0.0701 -0.0695 -0.0562 0.0075 0.0002 0.0131 -0.0022 0.0005 43 FE2 2pz -0.4220 0.4017 -0.0960 0.2005 0.2076 -0.0152 -0.0014 -0.0333 0.0051 -0.0047 44 FE2 2pz -0.0766 0.0208 0.0930 -2.4334 -1.3267 0.1008 0.0077 0.3249 -0.0196 -0.0028 45 FE2 2pz -0.0658 0.0453 -0.0043 0.0291 -0.0372 0.0744 0.0056 0.1301 -0.0176 0.0081 46 FE2 3d0 -0.0279 -0.0318 0.0012 0.0753 0.0420 -0.0020 -0.0007 -0.0196 0.0029 -0.0028 47 FE2 3d0 0.0380 0.1240 -0.0171 -0.3731 -0.0663 0.0094 0.0023 0.0734 -0.0066 0.0062 48 FE2 3d0 0.0147 -0.2983 0.0977 -1.1384 -0.4704 0.0726 0.0022 0.0834 -0.0021 0.0109 49 FE2 3d1+ 0.0338 0.0306 0.1111 0.0026 0.0072 -0.0004 -0.0033 -0.0006 -0.0043 -0.0037 50 FE2 3d1+ -0.2401 -0.1426 -0.4966 -0.0097 -0.0344 0.0002 -0.0013 0.0006 0.0108 0.0064 51 FE2 3d1+ -0.0852 -0.0808 -0.2055 -0.0014 -0.0259 0.0018 0.0126 0.0066 0.0140 0.0534 52 FE2 3d2+ 0.0442 0.0132 0.0348 0.0009 0.0022 0.0008 0.0000 0.0002 0.0015 -0.0040 53 FE2 3d2+ -0.2091 -0.0716 -0.2058 -0.0027 -0.0150 -0.0002 -0.0035 -0.0001 -0.0023 0.0068 54 FE2 3d2+ 0.1146 -0.0528 -0.2375 -0.0171 -0.0130 0.0021 0.0027 0.0025 -0.0017 0.0388 55 FE2 4f0 -0.0109 0.0076 0.0021 0.0217 -0.0746 0.6728 0.0009 0.3179 -0.0654 0.0869 56 FE2 4f1+ 0.0117 0.0079 0.0346 0.0010 0.0045 0.0208 0.1592 0.0583 0.8597 0.0192 57 FE2 4f2+ 0.0181 0.0121 0.0501 0.0006 0.0051 -0.0160 -0.0006 -0.0129 -0.4304 0.4367 58 FE2 4f3+ 0.0112 -0.0083 -0.0012 0.0297 0.0688 0.6122 -0.0173 0.2507 0.0076 -0.1096 59 H1 1s 0.7744 0.2961 -0.4399 0.0099 -0.1428 -0.0039 0.0050 0.0009 -0.0051 0.0040 60 H1 1s -0.2675 -0.0581 -0.1467 -0.0055 0.3593 0.0226 0.0259 -0.0103 -0.0330 0.0223 61 H23 1s -0.1966 0.5302 0.2999 0.0126 -0.1815 -0.0073 -0.0056 0.0031 0.0046 -0.0062 62 H23 1s 0.0371 0.1339 0.0045 -0.0236 0.7755 0.0491 -0.0335 -0.0185 0.0371 -0.0362 63 O1 1s 0.6806 0.0262 1.4116 -0.0504 1.0634 0.0026 -0.0067 0.0064 0.0202 0.0618 64 O1 1s 1.0125 0.2396 2.4290 -0.0957 2.0989 0.0029 -0.0196 0.0131 0.0448 0.1060 65 O1 2px 0.3032 -0.0329 0.0881 -0.0061 0.1806 0.0011 0.0100 0.0002 -0.0091 0.0210 66 O1 2px -1.1070 -0.2257 -0.2420 0.0303 -0.9866 -0.0097 -0.0269 0.0012 0.0226 -0.0730 67 O1 2px 0.3498 -0.0694 0.4140 -0.0019 -0.4017 -0.0297 -0.0163 0.0166 0.0287 0.0075 68 O1 2pz 0.0219 0.0005 0.0027 0.0605 0.0027 0.0009 0.0100 -0.0038 -0.0007 -0.0263 69 O1 2pz -0.0650 0.0019 -0.0116 -0.5172 -0.0178 0.0098 -0.0145 0.0458 0.0154 0.1142 70 O1 2pz 0.0034 0.0097 -0.0027 0.8154 0.0223 0.0025 0.0117 0.0051 -0.0028 0.0169 71 O1 3d0 0.6380 0.2506 -0.0375 0.0087 -0.1728 -0.0022 -0.0024 0.0016 0.0053 0.0075 72 O1 3d1+ 0.0988 -0.0010 0.0115 0.2495 0.0086 -0.0048 -0.0019 -0.0200 -0.0107 -0.0455 73 O1 3d2+ -0.4772 -0.3320 0.5856 -0.0130 0.2672 0.0026 -0.0008 0.0000 0.0029 0.0108 74 O23 1s 0.3103 -1.1274 -1.3713 -0.0678 1.7442 0.0141 -0.0142 -0.0107 -0.0197 -0.1094 75 O23 1s 0.4808 -1.6356 -2.5646 -0.1291 3.5364 0.0224 -0.0223 -0.0200 -0.0437 -0.2043 76 O23 2px -0.0366 0.0564 -0.0636 0.0073 -0.1777 -0.0025 -0.0043 0.0024 0.0109 0.0145 77 O23 2px 0.0777 0.0743 0.1279 -0.0330 0.9887 0.0145 -0.0004 -0.0087 -0.0177 -0.0472 78 O23 2px 0.2976 0.3594 0.1151 -0.0207 0.4801 0.0273 -0.0135 -0.0084 0.0336 0.0289 79 O23 2py -0.0312 0.1751 0.1462 0.0092 -0.2876 -0.0046 0.0197 0.0014 -0.0168 0.0291 80 O23 2py -0.0495 -0.1551 -0.6954 -0.0458 1.6355 0.0265 -0.0606 -0.0115 0.0383 -0.1261 81 O23 2py -0.1149 0.4757 0.1141 -0.0119 0.7891 0.0492 -0.0188 -0.0162 0.0193 -0.0209 82 O23 2pz -0.0101 -0.0019 -0.0016 0.1085 0.0043 -0.0008 -0.0048 -0.0017 -0.0058 0.0519 83 O23 2pz 0.0459 0.0151 0.0028 -0.9780 -0.0324 0.0276 0.0007 0.0644 -0.0032 -0.1867 84 O23 2pz -0.0586 0.0287 -0.0083 1.7083 0.0260 -0.0001 0.0038 0.0004 -0.0250 0.0171 85 O23 3d2- 0.2011 -0.5539 -0.1581 -0.0172 0.3696 0.0052 0.0017 -0.0026 -0.0059 -0.0098 86 O23 3d1- 0.0478 0.0124 0.0046 -0.3755 -0.0120 0.0109 -0.0099 0.0251 -0.0106 -0.0611 87 O23 3d0 -0.1119 0.2658 0.0135 0.0137 -0.3040 -0.0034 0.0030 0.0008 -0.0055 -0.0053 88 O23 3d1+ 0.0210 0.0063 0.0009 -0.2222 -0.0072 0.0064 0.0054 0.0153 0.0033 -0.0291 89 O23 3d2+ -0.0514 0.4729 0.5507 0.0056 -0.1813 -0.0036 0.0079 0.0017 -0.0050 0.0193 90 N12 1s -0.0031 -0.0012 0.0068 -0.0099 0.0054 0.0334 -0.0048 0.0577 0.0052 0.0030 91 N12 2px -0.0042 0.0036 0.0050 -0.0066 -0.0044 0.0028 -0.0011 0.0064 0.0018 0.0073 92 N12 2px -0.0097 -0.0360 0.2228 0.1299 -0.0529 -0.0034 -0.0017 -0.0025 0.0014 0.0151 93 N12 2py -0.0098 0.0111 0.0277 -0.0104 -0.0065 0.0046 0.0029 0.0107 0.0000 0.0037 94 N12 2py 0.0399 -0.1675 -0.0380 0.2383 -0.1274 -0.0012 0.0006 -0.0123 -0.0024 -0.0182 95 N12 2pz -0.0048 -0.0099 0.0263 0.0063 -0.0163 0.0037 -0.0014 0.0062 0.0014 0.0053 96 N12 2pz -0.0649 0.0524 -0.0744 0.1762 -0.1292 -0.0160 0.0030 0.0033 -0.0087 -0.0240 97 N3 1s -0.0037 -0.0023 -0.0063 -0.0069 0.0030 0.0211 0.0029 0.0466 -0.0302 -0.0463 98 N3 2px 0.0255 0.0052 0.0265 0.0047 0.0065 -0.0021 0.0016 -0.0049 0.0030 0.0081 99 N3 2px 0.0210 0.0985 0.0047 -0.1359 0.0717 0.0010 -0.0031 0.0051 -0.0039 -0.0140 100 N3 2pz -0.0129 -0.0123 -0.0183 -0.0010 -0.0066 0.0036 0.0021 0.0062 -0.0055 -0.0076 101 N3 2pz -0.0132 0.0600 0.0657 0.0887 -0.0583 -0.0086 0.0004 0.0051 0.0076 0.0319 102 N45 1s -0.0028 -0.0025 0.0070 0.0070 0.0047 -0.0104 -0.0156 -0.0617 0.0011 -0.0361 103 N45 2px -0.0011 0.0042 0.0061 0.0072 -0.0044 -0.0016 -0.0014 -0.0060 0.0020 -0.0067 104 N45 2px 0.0086 -0.0405 0.2256 -0.1363 -0.0610 0.0005 0.0038 0.0038 -0.0009 0.0042 105 N45 2py -0.0050 0.0110 0.0286 0.0109 -0.0072 -0.0035 -0.0018 -0.0104 -0.0016 -0.0029 106 N45 2py 0.0538 -0.1770 -0.0362 -0.2471 -0.1330 0.0063 0.0020 0.0091 0.0079 0.0236 107 N45 2pz 0.0002 0.0098 -0.0261 0.0087 0.0166 0.0011 0.0018 0.0062 -0.0030 0.0042 108 N45 2pz 0.0670 -0.0576 0.0719 0.1462 0.1456 0.0172 -0.0039 -0.0065 -0.0004 -0.0145 109 N6 1s -0.0042 -0.0027 -0.0063 0.0043 0.0021 -0.0140 0.0100 -0.0351 0.0047 0.0123 110 N6 2px 0.0363 0.0059 0.0275 -0.0056 0.0059 0.0026 -0.0014 0.0062 -0.0023 -0.0019 111 N6 2px 0.0252 0.1011 0.0053 0.1353 0.0782 -0.0036 0.0018 -0.0032 0.0045 0.0108 112 N6 2pz 0.0233 0.0141 0.0204 0.0035 0.0101 0.0012 -0.0012 0.0038 0.0015 -0.0008 113 N6 2pz 0.0145 -0.0633 -0.0667 0.0751 0.0620 0.0078 0.0041 -0.0026 -0.0007 0.0199 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.1659 5.2320 5.2450 5.4073 5.4906 5.5613 5.6126 40.3467 40.3587 40.3799 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0174 0.0079 0.0417 -0.0121 0.0151 0.0087 0.0012 -0.0007 -0.0009 -0.0009 2 FE1 1s 0.0909 0.0398 0.2125 -0.0721 0.0761 0.0498 0.0079 0.0045 0.0142 0.0013 3 FE1 1s -0.1424 -0.0576 -0.3119 0.1426 -0.1073 -0.0912 -0.0166 -0.0103 -0.0328 -0.0015 4 FE1 1s 0.2598 0.0792 0.4457 -0.4731 0.3178 0.3220 0.0657 0.0394 0.1467 -0.0242 5 FE1 1s -0.2365 0.0134 0.0612 0.6245 -0.9875 -0.6629 -0.1251 0.2075 0.7354 -0.0813 6 FE1 1s -0.0175 -0.0003 -0.0050 0.0153 -0.0299 -0.0188 -0.0032 0.0225 0.0834 -0.0136 7 FE1 2px -0.0001 0.0029 -0.0006 -0.0011 0.0007 -0.0016 -0.0025 0.6258 0.0085 1.0520 8 FE1 2px -0.0013 0.0279 -0.0060 -0.0110 0.0073 -0.0159 -0.0236 0.3986 0.0060 0.6740 9 FE1 2px -0.0033 -0.0354 0.0069 0.0148 -0.0091 0.0188 0.0409 -0.2053 -0.0051 -0.3591 10 FE1 2px 0.0752 -0.0897 0.0238 0.0284 -0.0414 0.1196 -0.2741 0.0121 0.0406 0.2611 11 FE1 2px -0.0001 -0.0105 0.0108 0.0884 -0.0707 0.1893 -0.0539 -0.0005 0.0118 0.0694 12 FE1 2pz 0.0008 0.0000 0.0002 0.0096 -0.0021 -0.0055 -0.0013 -0.2208 -0.6583 -0.0775 13 FE1 2pz 0.0085 0.0000 0.0032 0.0908 -0.0197 -0.0522 -0.0122 -0.1412 -0.4204 -0.0503 14 FE1 2pz -0.0032 0.0037 0.0204 -0.1716 0.0390 0.0988 0.0230 0.0758 0.2253 0.0274 15 FE1 2pz -0.1588 -0.0402 -0.2413 0.6993 -0.3981 -0.4834 -0.0988 -0.1032 -0.3526 0.0232 16 FE1 2pz 0.0570 -0.0043 -0.0183 -0.1570 0.2021 0.1526 0.0296 -0.0664 -0.2416 0.0344 17 FE1 3d0 0.0057 -0.0026 -0.0121 0.0151 -0.0131 -0.0114 -0.0021 -0.0008 -0.0023 -0.0002 18 FE1 3d0 -0.0163 0.0035 0.0236 -0.0487 0.0745 0.0500 0.0079 0.0071 0.0261 -0.0040 19 FE1 3d0 0.0523 0.0201 0.1188 -0.2694 0.2928 0.2280 0.0425 0.0258 0.0827 0.0013 20 FE1 3d1+ 0.0045 -0.0132 0.0020 -0.0042 0.0021 -0.0050 -0.0081 -0.0033 0.0010 0.0005 21 FE1 3d1+ -0.0299 0.0902 -0.0156 0.0371 -0.0202 0.0523 0.0596 0.0264 -0.0071 -0.0003 22 FE1 3d1+ -0.0245 0.0238 -0.0254 -0.2331 0.1703 -0.4530 0.0432 0.0028 -0.0184 -0.1042 23 FE1 3d2+ -0.0021 0.0080 -0.0007 0.0019 -0.0010 0.0020 0.0078 0.0008 -0.0001 0.0007 24 FE1 3d2+ 0.0177 -0.0526 0.0089 -0.0227 0.0126 -0.0292 -0.0520 -0.0098 0.0018 -0.0046 25 FE1 3d2+ 0.0106 0.0147 0.0085 0.1382 -0.0866 0.1950 0.2480 0.0110 0.0071 0.0600 26 FE1 4f0 0.5681 0.0602 0.3301 -0.0488 -0.0898 -0.0061 0.0039 -0.0005 -0.0019 0.0003 27 FE1 4f1+ 0.1596 -0.2461 0.0556 0.0103 -0.0076 0.0098 -0.0155 -0.0016 0.0005 0.0006 28 FE1 4f2+ -0.1904 0.3223 -0.0594 -0.0330 0.0159 -0.0229 -0.0013 0.0013 -0.0004 -0.0003 29 FE1 4f3+ 0.6080 0.0701 0.3150 -0.0909 -0.0143 0.0212 0.0059 0.0001 0.0002 0.0001 30 FE2 1s 0.0090 0.0083 0.0465 0.0056 -0.0143 -0.0089 -0.0019 0.0001 0.0017 -0.0005 31 FE2 1s 0.0443 0.0426 0.2385 0.0223 -0.0840 -0.0468 -0.0092 -0.0054 -0.0216 0.0064 32 FE2 1s -0.0587 -0.0630 -0.3544 -0.0099 0.1596 0.0721 0.0113 0.0113 0.0449 -0.0118 33 FE2 1s 0.0546 0.0964 0.5499 0.0214 -0.5657 -0.2315 -0.0295 -0.0395 -0.1365 0.0125 34 FE2 1s 0.2101 -0.0260 -0.1340 -0.5609 1.0236 0.6492 0.1201 -0.2085 -0.7599 0.1086 35 FE2 1s 0.0122 -0.0030 -0.0138 -0.0196 0.0258 0.0198 0.0046 -0.0222 -0.0774 0.0070 36 FE2 2px -0.0009 0.0004 -0.0002 -0.0007 0.0003 -0.0005 -0.0031 1.0240 -0.3753 -0.5939 37 FE2 2px -0.0078 0.0099 -0.0029 -0.0068 0.0029 -0.0044 -0.0303 0.6543 -0.2403 -0.3819 38 FE2 2px 0.0105 -0.0164 0.0054 0.0132 -0.0070 0.0129 0.0445 -0.3425 0.1270 0.2071 39 FE2 2px -0.0327 -0.2378 0.0351 -0.1429 0.0977 -0.2495 -0.0596 0.1291 -0.0720 -0.2220 40 FE2 2px 0.0016 -0.0106 -0.0026 -0.0609 0.0538 -0.1533 0.1475 0.0310 -0.0186 -0.0609 41 FE2 2pz 0.0002 0.0005 0.0010 -0.0033 -0.0106 -0.0024 0.0002 -0.2372 -0.9859 0.2866 42 FE2 2pz 0.0051 0.0034 0.0037 -0.0301 -0.1007 -0.0231 0.0015 -0.1518 -0.6319 0.1843 43 FE2 2pz -0.0231 -0.0074 -0.0190 0.0537 0.1890 0.0449 -0.0024 0.0815 0.3396 -0.0993 44 FE2 2pz 0.0327 0.0655 0.3266 -0.0382 -0.8707 -0.3150 -0.0177 -0.1056 -0.3973 0.0726 45 FE2 2pz 0.0522 -0.0068 -0.0246 -0.1002 0.2413 0.1390 0.0227 -0.0660 -0.2343 0.0262 46 FE2 3d0 -0.0125 -0.0021 -0.0077 -0.0028 0.0202 0.0090 0.0007 0.0008 0.0033 -0.0009 47 FE2 3d0 0.0299 0.0035 0.0167 0.0331 -0.0835 -0.0476 -0.0053 -0.0070 -0.0248 0.0025 48 FE2 3d0 0.0282 0.0301 0.1526 0.1236 -0.3699 -0.1952 -0.0387 -0.0271 -0.1069 0.0254 49 FE2 3d1+ 0.0007 0.0232 -0.0040 0.0029 -0.0007 0.0025 0.0098 0.0026 -0.0003 0.0022 50 FE2 3d1+ -0.0007 -0.1286 0.0247 -0.0171 0.0027 -0.0071 -0.0853 -0.0229 0.0038 -0.0140 51 FE2 3d1+ -0.0110 -0.0809 0.0051 -0.1121 0.1039 -0.3132 0.4108 0.0447 -0.0277 -0.0925 52 FE2 3d2+ 0.0008 0.0146 -0.0020 0.0032 -0.0013 0.0039 0.0066 0.0010 -0.0003 -0.0002 53 FE2 3d2+ -0.0016 -0.0762 0.0141 -0.0180 0.0052 -0.0154 -0.0582 -0.0106 0.0027 -0.0011 54 FE2 3d2+ -0.0134 -0.0150 0.0090 0.0680 -0.0132 0.0314 0.3362 0.0368 -0.0176 -0.0468 55 FE2 4f0 0.2783 -0.0998 -0.5686 0.1334 -0.0030 -0.0348 -0.0181 -0.0005 -0.0017 0.0001 56 FE2 4f1+ 0.0493 -0.4726 0.0650 -0.0186 0.0030 -0.0241 0.0092 -0.0012 0.0001 -0.0013 57 FE2 4f2+ -0.1519 -0.7593 0.1452 -0.0162 -0.0034 -0.0207 0.0270 -0.0010 0.0001 -0.0009 58 FE2 4f3+ -0.3737 0.1110 0.6186 -0.0838 -0.0614 0.0014 0.0043 -0.0001 -0.0003 0.0001 59 H1 1s -0.0039 0.0084 -0.0073 0.0197 -0.0047 0.0153 0.0418 0.0192 -0.0053 0.0064 60 H1 1s -0.0435 0.0487 -0.0994 0.1422 0.0843 -0.0233 0.0039 0.0424 -0.0062 0.0082 61 H23 1s -0.0021 -0.0126 -0.0144 -0.0056 0.0118 -0.0186 -0.0415 -0.0193 0.0023 -0.0031 62 H23 1s -0.0506 -0.0993 -0.1682 0.2670 0.1774 -0.0710 -0.0458 -0.0417 0.0156 -0.0186 63 O1 1s -0.0918 0.1757 -0.2601 0.0561 0.0583 -0.0403 -0.0793 0.0017 -0.0003 0.0004 64 O1 1s -0.1797 0.3082 -0.5216 0.1126 0.1492 -0.1201 -0.2446 -0.0529 0.0192 -0.0229 65 O1 2px -0.0266 0.0536 -0.0656 0.0406 0.0167 0.0015 0.0168 0.0228 -0.0066 0.0080 66 O1 2px 0.1224 -0.1892 0.3219 -0.2296 -0.0982 -0.0026 -0.0866 -0.0741 0.0149 -0.0189 67 O1 2px 0.0300 0.0342 0.0696 -0.2099 -0.0507 -0.0497 -0.1995 -0.0595 0.0075 -0.0102 68 O1 2pz 0.0405 0.0117 -0.0110 0.0054 -0.0028 0.0105 -0.0058 -0.0012 -0.0056 -0.0006 69 O1 2pz -0.1233 -0.0492 0.0349 0.0030 -0.0408 -0.0942 0.0273 0.0068 -0.0146 -0.0348 70 O1 2pz 0.0590 -0.0099 -0.0327 -0.2288 0.3816 0.1765 0.0704 0.0185 -0.0671 -0.1160 71 O1 3d0 0.0023 0.0212 0.0078 -0.0114 -0.0130 0.0095 0.0164 0.0033 -0.0021 0.0024 72 O1 3d1+ 0.0425 0.0195 -0.0124 -0.0080 0.0183 0.0116 0.0011 0.0007 -0.0016 -0.0036 73 O1 3d2+ -0.0155 0.0299 -0.0423 0.0178 0.0068 0.0011 0.0075 0.0060 -0.0018 0.0022 74 O23 1s -0.1040 -0.2832 -0.3761 0.1792 0.0712 -0.0040 0.0546 -0.0015 0.0005 -0.0006 75 O23 1s -0.2203 -0.5334 -0.7777 0.4452 0.1674 0.0102 0.1865 0.0543 0.0028 -0.0014 76 O23 2px 0.0145 0.0409 0.0471 -0.0359 -0.0174 0.0034 -0.0063 0.0118 -0.0011 0.0016 77 O23 2px -0.0807 -0.1274 -0.2631 0.1906 0.1132 -0.0408 -0.0175 -0.0458 0.0117 -0.0144 78 O23 2px -0.0386 0.0692 -0.0971 0.1904 0.0665 0.0174 0.1184 -0.0707 0.0215 -0.0260 79 O23 2py 0.0199 0.0698 0.0829 -0.0458 -0.0373 0.0235 0.0333 0.0196 -0.0017 0.0025 80 O23 2py -0.1166 -0.3163 -0.4400 0.2827 0.2145 -0.1210 -0.1520 -0.0585 0.0157 -0.0191 81 O23 2py -0.0449 -0.0550 -0.1457 0.1297 0.2090 -0.1808 -0.3440 -0.0266 0.0159 -0.0184 82 O23 2pz 0.0483 -0.0148 -0.0150 -0.0052 0.0060 -0.0084 0.0053 -0.0033 -0.0104 0.0026 83 O23 2pz -0.1205 0.0605 0.0449 0.0882 -0.1440 -0.0225 -0.0428 -0.0122 -0.0045 0.0374 84 O23 2pz 0.1254 -0.0095 -0.0601 -0.3929 0.6908 0.5146 0.0551 -0.0509 -0.0499 0.1308 85 O23 3d2- -0.0174 -0.0263 -0.0564 0.0230 0.0145 -0.0070 -0.0077 -0.0082 0.0011 -0.0015 86 O23 3d1- -0.0299 0.0207 0.0110 0.0150 -0.0289 -0.0224 -0.0013 0.0000 0.0016 0.0015 87 O23 3d0 0.0097 -0.0146 0.0254 -0.0369 -0.0181 0.0016 -0.0105 -0.0035 -0.0019 0.0020 88 O23 3d1+ -0.0189 0.0090 0.0069 0.0121 -0.0204 -0.0046 -0.0053 0.0026 -0.0016 -0.0101 89 O23 3d2+ 0.0041 0.0483 0.0257 -0.0107 -0.0089 0.0063 0.0094 -0.0021 0.0009 -0.0010 90 N12 1s -0.0135 -0.0339 -0.1518 -0.6079 -0.0732 1.2699 0.4049 -0.0003 0.0107 -0.0006 91 N12 2px -0.0016 -0.0006 -0.0116 -0.0404 -0.0022 0.0498 0.0196 0.0020 -0.0040 0.0012 92 N12 2px -0.0036 0.0214 0.0265 0.0708 -0.0034 0.0521 -0.0580 -0.0253 -0.0085 -0.0142 93 N12 2py -0.0009 0.0008 -0.0193 -0.0567 -0.0134 0.1119 0.0307 0.0001 -0.0055 0.0047 94 N12 2py 0.0123 0.0087 0.0475 0.0655 0.0418 -0.0573 0.0434 0.0058 -0.0214 0.0160 95 N12 2pz 0.0052 0.0015 -0.0085 -0.0461 -0.0069 0.0850 0.0202 0.0012 -0.0042 0.0035 96 N12 2pz 0.0209 -0.0072 0.0041 0.0494 -0.0205 0.0219 -0.0061 -0.0037 -0.0021 0.0169 97 N3 1s 0.0104 -0.0168 -0.1180 -0.8776 0.3637 -0.3846 -0.1942 0.0053 0.0043 0.0023 98 N3 2px -0.0035 0.0061 0.0077 0.0451 -0.0134 0.0158 0.0060 0.0044 0.0034 0.0055 99 N3 2px 0.0016 0.0030 -0.0284 -0.0338 -0.0247 0.0258 0.0233 0.0020 0.0127 0.0014 100 N3 2pz 0.0049 -0.0048 -0.0125 -0.1017 0.0398 -0.0419 -0.0146 -0.0031 -0.0020 -0.0036 101 N3 2pz -0.0009 0.0080 -0.0033 -0.0091 0.0112 -0.0462 0.0012 0.0002 -0.0065 -0.0203 102 N45 1s -0.0345 0.0135 -0.1440 -0.3525 -1.0285 -0.5193 0.8376 -0.0076 -0.0139 0.0039 103 N45 2px -0.0026 0.0054 -0.0104 -0.0197 -0.0553 -0.0162 0.0291 0.0045 0.0039 -0.0009 104 N45 2px 0.0112 0.0265 0.0176 0.0049 0.0670 -0.0797 0.0264 -0.0234 0.0187 0.0013 105 N45 2py -0.0070 0.0052 -0.0180 -0.0409 -0.0902 -0.0462 0.0729 0.0061 0.0066 -0.0057 106 N45 2py 0.0119 -0.0105 0.0521 0.1013 0.0583 0.0452 -0.0134 0.0213 0.0144 -0.0073 107 N45 2pz 0.0062 -0.0060 0.0053 0.0300 0.0686 0.0375 -0.0501 -0.0052 -0.0041 0.0032 108 N45 2pz 0.0149 0.0277 -0.0115 0.0068 -0.0328 0.0193 -0.0391 -0.0100 -0.0068 0.0218 109 N6 1s -0.0318 -0.0245 -0.0584 -0.1399 -0.6357 0.1393 -0.8123 0.0022 -0.0085 0.0025 110 N6 2px 0.0054 0.0103 0.0071 0.0174 0.0644 -0.0150 0.0723 0.0040 -0.0067 -0.0016 111 N6 2px -0.0146 -0.0069 -0.0251 -0.0342 -0.0405 0.0098 0.0262 -0.0028 -0.0119 -0.0022 112 N6 2pz 0.0044 0.0055 0.0003 0.0085 0.0454 -0.0136 0.0483 0.0031 -0.0041 -0.0012 113 N6 2pz 0.0004 -0.0256 0.0005 -0.0114 -0.0057 -0.0287 0.0334 0.0062 -0.0108 -0.0153 Orbital 111 112 113 Energy 40.4151 56.3634 56.5017 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0027 -1.1120 -1.2836 2 FE1 1s -0.0226 -1.0717 -1.2637 3 FE1 1s 0.0399 0.6191 0.7673 4 FE1 1s -0.0050 -0.4293 -0.6998 5 FE1 1s -0.2306 0.1013 0.5174 6 FE1 1s -0.0025 -0.0027 -0.0205 7 FE1 2px 0.2188 -0.0003 -0.0004 8 FE1 2px 0.1401 -0.0002 -0.0003 9 FE1 2px -0.0743 0.0002 0.0002 10 FE1 2px 0.0483 -0.0001 -0.0002 11 FE1 2px 0.0127 0.0000 -0.0001 12 FE1 2pz 1.0295 0.0088 0.0077 13 FE1 2pz 0.6627 0.0152 0.0144 14 FE1 2pz -0.3575 -0.0298 -0.0350 15 FE1 2pz 0.1988 0.0984 0.4031 16 FE1 2pz 0.0343 0.0022 -0.0532 17 FE1 3d0 0.0033 0.0009 0.0096 18 FE1 3d0 -0.0020 0.0090 -0.0547 19 FE1 3d0 -0.0841 -0.0660 -0.2224 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ 0.0010 0.0000 0.0000 22 FE1 3d1+ -0.0189 0.0000 0.0000 23 FE1 3d2+ 0.0002 0.0000 0.0000 24 FE1 3d2+ -0.0012 0.0000 0.0000 25 FE1 3d2+ 0.0114 0.0000 -0.0001 26 FE1 4f0 -0.0001 -0.0031 0.0017 27 FE1 4f1+ 0.0001 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 -0.0022 -0.0019 30 FE2 1s 0.0020 -1.2775 1.1193 31 FE2 1s -0.0147 -1.2351 1.1053 32 FE2 1s 0.0226 0.7187 -0.6756 33 FE2 1s 0.0581 -0.5213 0.6344 34 FE2 1s 0.1039 0.1723 -0.4986 35 FE2 1s 0.0334 -0.0055 0.0199 36 FE2 2px -0.0651 -0.0002 0.0001 37 FE2 2px -0.0421 -0.0001 0.0001 38 FE2 2px 0.0234 0.0001 -0.0001 39 FE2 2px -0.0351 -0.0001 0.0002 40 FE2 2px -0.0098 0.0000 0.0000 41 FE2 2pz -0.6615 -0.0096 0.0063 42 FE2 2pz -0.4274 -0.0169 0.0120 43 FE2 2pz 0.2313 0.0343 -0.0306 44 FE2 2pz -0.0313 -0.1526 0.3857 45 FE2 2pz 0.0722 0.0054 -0.0530 46 FE2 3d0 0.0021 0.0023 -0.0094 47 FE2 3d0 0.0093 0.0014 0.0554 48 FE2 3d0 -0.0416 -0.0959 0.2116 49 FE2 3d1+ 0.0005 0.0000 0.0000 50 FE2 3d1+ -0.0035 0.0000 0.0000 51 FE2 3d1+ -0.0150 0.0000 0.0000 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ -0.0006 0.0000 0.0000 54 FE2 3d2+ -0.0070 0.0000 0.0002 55 FE2 4f0 0.0009 0.0029 0.0021 56 FE2 4f1+ -0.0003 0.0000 0.0000 57 FE2 4f2+ -0.0002 0.0000 0.0000 58 FE2 4f3+ -0.0004 -0.0024 0.0016 59 H1 1s -0.0033 0.0021 0.0001 60 H1 1s 0.0201 0.0738 0.0050 61 H23 1s -0.0119 0.0042 0.0003 62 H23 1s 0.0284 0.1477 0.0102 63 O1 1s 0.0005 0.0409 0.0028 64 O1 1s 0.0328 0.1225 0.0085 65 O1 2px -0.0056 0.0104 0.0007 66 O1 2px -0.0147 -0.1086 -0.0075 67 O1 2px -0.0348 -0.1120 -0.0076 68 O1 2pz 0.0010 0.0004 -0.0062 69 O1 2pz -0.0048 -0.0054 0.0789 70 O1 2pz -0.0121 0.0124 -0.1785 71 O1 3d0 -0.0066 -0.0024 -0.0002 72 O1 3d1+ -0.0005 0.0012 -0.0170 73 O1 3d2+ -0.0016 0.0067 0.0005 74 O23 1s 0.0007 0.0818 0.0056 75 O23 1s 0.0806 0.2447 0.0169 76 O23 2px 0.0088 -0.0104 -0.0007 77 O23 2px 0.0036 0.1086 0.0075 78 O23 2px 0.0227 0.1122 0.0078 79 O23 2py 0.0152 -0.0180 -0.0012 80 O23 2py 0.0083 0.1881 0.0129 81 O23 2py 0.0483 0.1941 0.0133 82 O23 2pz 0.0026 0.0009 -0.0123 83 O23 2pz 0.0090 -0.0109 0.1576 84 O23 2pz 0.0384 0.0248 -0.3576 85 O23 3d2- -0.0045 0.0116 0.0008 86 O23 3d1- 0.0000 -0.0020 0.0295 87 O23 3d0 -0.0141 -0.0048 -0.0003 88 O23 3d1+ -0.0019 -0.0012 0.0170 89 O23 3d2+ 0.0020 -0.0067 -0.0005 90 N12 1s -0.0158 0.0025 -0.0046 91 N12 2px 0.0049 -0.0012 0.0001 92 N12 2px -0.0029 -0.0232 -0.0330 93 N12 2py 0.0089 -0.0022 0.0002 94 N12 2py 0.0045 -0.0402 -0.0572 95 N12 2pz 0.0052 -0.0031 -0.0011 96 N12 2pz 0.0211 -0.0080 -0.0298 97 N3 1s -0.0072 0.0012 -0.0023 98 N3 2px -0.0035 0.0012 -0.0001 99 N3 2px -0.0005 0.0232 0.0330 100 N3 2pz 0.0014 -0.0016 -0.0006 101 N3 2pz 0.0054 -0.0040 -0.0150 102 N45 1s -0.0100 0.0018 0.0049 103 N45 2px 0.0029 -0.0012 -0.0003 104 N45 2px -0.0049 -0.0276 0.0296 105 N45 2py 0.0042 -0.0021 -0.0005 106 N45 2py -0.0076 -0.0478 0.0513 107 N45 2pz -0.0021 0.0033 -0.0007 108 N45 2pz -0.0108 0.0120 -0.0283 109 N6 1s -0.0046 0.0009 0.0024 110 N6 2px -0.0030 0.0012 0.0003 111 N6 2px 0.0036 0.0276 -0.0295 112 N6 2pz -0.0013 0.0016 -0.0004 113 N6 2pz -0.0097 0.0060 -0.0142 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.0665 -3.0553 -1.7076 -1.0765 -0.9624 -0.8694 -0.7952 -0.7818 -0.7438 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1 FE1 2py -0.1106 0.0037 -0.0044 -0.0060 -0.0068 0.0000 0.0054 0.0065 0.0006 0.0001 2 FE1 2py -0.7320 0.0245 -0.0302 -0.0424 -0.0484 0.0002 0.0383 0.0464 0.0042 0.0005 3 FE1 2py -0.3971 0.0129 -0.0095 -0.0202 -0.0181 0.0017 0.0356 0.0419 0.0159 0.0053 4 FE1 2py -0.0075 0.0028 0.0093 0.0142 0.0409 -0.0087 -0.0807 -0.0179 -0.0095 0.0003 5 FE1 2py -0.0008 0.0019 -0.0019 0.0088 0.0090 -0.0249 -0.0936 -0.2347 -0.0750 -0.0488 6 FE1 3d2- 0.0049 -0.0002 -0.0093 -0.0170 -0.0300 -0.0175 -0.0276 -0.0337 0.0145 -0.0952 7 FE1 3d2- 0.0017 0.0000 -0.0066 -0.0067 -0.0198 -0.0161 -0.0291 -0.0432 0.0073 -0.0369 8 FE1 3d2- -0.0001 0.0018 0.0012 -0.0204 0.0022 0.0089 -0.0840 -0.0015 -0.0559 -0.0286 9 FE1 3d1- 0.0019 -0.0001 -0.0148 -0.0402 -0.0276 -0.0023 -0.0199 -0.0445 -0.0381 0.8745 10 FE1 3d1- 0.0004 0.0007 -0.0105 -0.0168 -0.0161 0.0002 -0.0291 -0.0646 -0.0427 0.2709 11 FE1 3d1- 0.0000 -0.0043 0.0081 -0.0005 -0.0115 -0.0119 -0.0552 -0.2128 -0.0717 -0.0806 12 FE1 4f3- 0.0018 -0.0001 0.0001 0.0001 0.0002 -0.0001 -0.0004 -0.0003 0.0006 0.0004 13 FE1 4f2- 0.0019 -0.0001 0.0008 0.0013 0.0013 0.0008 0.0002 -0.0002 -0.0013 -0.0015 14 FE1 4f1- 0.0020 -0.0001 0.0006 0.0015 -0.0002 -0.0003 0.0000 -0.0001 0.0002 -0.0006 15 FE2 2py -0.0036 -0.1109 -0.0044 -0.0058 0.0074 0.0013 0.0066 -0.0043 0.0004 -0.0003 16 FE2 2py -0.0239 -0.7351 -0.0308 -0.0408 0.0528 0.0095 0.0474 -0.0308 0.0031 -0.0020 17 FE2 2py -0.0127 -0.3930 -0.0096 -0.0198 0.0209 0.0045 0.0447 -0.0280 0.0141 -0.0004 18 FE2 2py -0.0002 -0.0136 0.0067 0.0140 -0.0449 -0.0037 -0.0472 -0.0227 -0.0076 -0.0172 19 FE2 2py -0.0001 -0.0023 -0.0057 0.0112 -0.0155 0.0049 -0.1762 0.2043 -0.0828 0.0072 20 FE2 3d2- 0.0000 0.0021 -0.0069 0.0201 0.0974 -0.6506 0.1089 0.0680 -0.2147 0.0053 21 FE2 3d2- 0.0003 0.0021 -0.0060 0.0022 0.0435 -0.2295 0.0103 0.0510 -0.0761 0.0040 22 FE2 3d2- 0.0004 -0.0020 0.0068 -0.0121 -0.0030 -0.0407 -0.1084 -0.0344 -0.0569 -0.0320 23 FE2 3d1- -0.0002 -0.0039 0.0128 0.0668 0.0120 -0.4507 0.1492 -0.0150 -0.1251 0.0065 24 FE2 3d1- -0.0004 -0.0022 0.0099 0.0289 -0.0081 -0.1580 0.0933 -0.0447 -0.0238 0.0016 25 FE2 3d1- 0.0005 -0.0053 -0.0048 0.0035 -0.0118 -0.0231 0.0979 -0.1923 0.0527 -0.0287 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 -0.0001 -0.0005 0.0012 0.0001 27 FE2 4f2- -0.0003 -0.0107 -0.0011 -0.0014 0.0017 -0.0007 0.0003 -0.0006 0.0014 -0.0001 28 FE2 4f1- 0.0001 0.0050 0.0007 0.0017 0.0001 -0.0012 0.0002 0.0001 -0.0001 -0.0001 29 H23 1s 0.0001 -0.0001 -0.1540 0.3011 -0.0094 0.0366 -0.0102 -0.0009 -0.0243 0.0334 30 H23 1s -0.0002 -0.0037 0.0118 0.0318 0.0056 0.0408 0.1619 0.0315 0.0823 0.0583 31 O1 2py -0.0006 -0.0002 0.0023 0.0290 0.0027 -0.1686 -0.2204 -0.0527 0.5140 0.0459 32 O1 2py -0.0011 -0.0006 0.0033 0.0206 0.0029 -0.1283 -0.1688 -0.0408 0.4414 0.0495 33 O1 2py 0.0009 0.0013 0.0004 0.0037 0.0015 -0.0092 0.1237 0.0148 0.1911 0.0431 34 O1 3d2- 0.0005 0.0004 -0.0006 -0.0014 0.0000 0.0007 -0.0009 -0.0002 0.0032 0.0008 35 O1 3d1- -0.0004 0.0003 0.0000 0.0000 0.0001 0.0009 -0.0005 -0.0010 0.0009 -0.0003 36 O23 1s -0.0062 -0.0081 0.6617 0.1038 0.0008 0.0243 0.0366 0.0078 -0.0085 0.0638 37 O23 1s 0.0058 0.0024 -0.7594 -0.1546 -0.0009 -0.0513 0.0528 -0.0033 0.1319 -0.0896 38 O23 2px 0.0032 0.0038 0.0278 -0.3864 0.0361 0.0034 0.0171 0.0054 0.0140 0.0106 39 O23 2px 0.0029 0.0003 0.0048 -0.3045 0.0250 0.0000 0.0293 0.0080 0.0215 -0.0131 40 O23 2px -0.0005 -0.0001 0.0189 -0.0527 0.0023 0.0036 -0.0147 -0.0145 -0.0056 -0.0205 41 O23 2py 0.0045 0.0051 0.0553 -0.6681 0.0117 -0.0943 -0.0190 -0.0032 0.0440 -0.0935 42 O23 2py 0.0017 -0.0010 0.0181 -0.5356 0.0084 -0.0667 0.0418 0.0067 0.0656 -0.0839 43 O23 2py 0.0013 -0.0013 0.0361 -0.0949 0.0026 0.0273 0.2772 0.0450 0.1378 0.0244 44 O23 2pz 0.0048 -0.0064 -0.0005 -0.0211 -0.8786 -0.1055 0.0364 -0.0550 -0.0278 -0.0597 45 O23 2pz 0.0037 -0.0012 0.0019 -0.0188 -0.6661 -0.0824 0.0164 0.0207 -0.0217 -0.0550 46 O23 2pz -0.0014 -0.0004 0.0076 -0.0010 -0.0407 -0.0623 0.0107 -0.3377 -0.0004 -0.0751 47 O23 3d2- 0.0012 0.0009 -0.0239 0.0178 -0.0001 0.0043 -0.0001 0.0003 -0.0008 0.0060 48 O23 3d1- 0.0016 -0.0012 -0.0005 0.0016 0.0001 0.0010 -0.0007 0.0050 0.0008 0.0043 49 O23 3d0 0.0008 0.0007 0.0069 -0.0180 0.0019 -0.0056 0.0026 0.0006 0.0028 -0.0017 50 O23 3d1+ 0.0014 -0.0012 -0.0002 0.0012 -0.0005 -0.0022 0.0000 0.0052 -0.0005 0.0036 51 O23 3d2+ 0.0000 0.0002 0.0141 -0.0130 -0.0002 0.0013 0.0013 0.0001 -0.0015 -0.0027 52 N12 1s -0.0019 0.0002 -0.0008 -0.0015 0.0017 -0.0068 -0.0680 -0.1093 -0.0492 -0.0171 53 N12 2px 0.0016 0.0000 -0.0002 0.0037 -0.0072 0.0159 0.1742 0.2756 0.1269 0.0478 54 N12 2px 0.0016 -0.0014 0.0004 0.0083 -0.0077 0.0145 0.1811 0.2614 0.1235 0.0768 55 N12 2py 0.0025 -0.0001 0.0003 0.0069 -0.0088 0.0286 0.2975 0.4688 0.2118 0.0894 56 N12 2py 0.0041 0.0001 -0.0040 0.0029 -0.0202 0.0344 0.3617 0.5760 0.2579 0.1593 57 N12 2pz 0.0022 -0.0001 0.0001 0.0050 -0.0098 0.0246 0.2513 0.3926 0.1730 0.0772 58 N12 2pz 0.0024 0.0013 -0.0041 0.0012 -0.0044 0.0293 0.2652 0.4609 0.2054 0.1274 59 N3 2py -0.0002 0.0000 0.0017 0.0010 0.0027 0.0007 -0.0020 -0.0032 -0.0024 0.0099 60 N3 2py 0.0006 0.0010 0.0010 -0.0047 -0.0020 0.0051 0.0263 0.0687 0.0213 0.0266 61 N45 1s -0.0001 -0.0022 -0.0006 -0.0006 -0.0034 -0.0052 -0.1019 0.0858 -0.0432 0.0003 62 N45 2px 0.0001 0.0018 -0.0003 0.0018 0.0122 0.0053 0.2566 -0.2106 0.1061 0.0001 63 N45 2px -0.0003 0.0032 -0.0018 0.0006 0.0143 0.0306 0.2742 -0.1952 0.1120 0.0078 64 N45 2py 0.0001 0.0029 -0.0002 0.0026 0.0158 0.0236 0.4342 -0.3589 0.1825 -0.0007 65 N45 2py 0.0004 0.0067 -0.0053 -0.0046 0.0348 0.0308 0.5617 -0.4638 0.2349 -0.0010 66 N45 2pz -0.0001 -0.0028 0.0004 -0.0013 -0.0152 -0.0266 -0.3603 0.2970 -0.1498 0.0006 67 N45 2pz -0.0003 0.0003 0.0015 0.0012 -0.0098 0.0014 -0.3820 0.3597 -0.1798 0.0095 68 N6 2py 0.0000 -0.0001 0.0002 -0.0002 -0.0026 0.0073 -0.0047 0.0019 0.0016 -0.0002 69 N6 2py 0.0004 0.0001 -0.0010 -0.0036 0.0049 -0.0089 0.0407 -0.0602 0.0188 -0.0074 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1777 -0.1264 -0.1214 -0.0556 -0.0346 -0.0321 -0.0252 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0023 -0.0044 0.0015 -0.0011 -0.0011 0.0006 0.0003 0.0011 -0.0049 -0.0013 2 FE1 2py 0.0163 -0.0317 0.0104 -0.0081 -0.0078 0.0040 0.0020 0.0082 -0.0357 -0.0091 3 FE1 2py 0.0023 -0.0107 0.0051 0.0047 -0.0023 0.0108 0.0104 -0.0054 -0.0235 0.0071 4 FE1 2py -0.0242 0.1048 -0.0263 -0.1650 0.0267 -0.4730 -0.1057 0.2894 0.4812 -0.2136 5 FE1 2py -0.0399 0.1760 -0.0433 0.0535 1.9363 1.2338 -1.4061 0.8931 -0.5290 -0.7350 6 FE1 3d2- 0.0278 0.0846 0.8726 -0.0013 -0.0265 -0.0105 0.0152 0.0142 0.0023 0.0138 7 FE1 3d2- 0.0113 0.0144 0.2681 0.0055 -0.0043 0.0258 0.0063 0.0047 0.0051 0.0006 8 FE1 3d2- 0.0234 -0.0177 -0.0223 -0.0692 -0.1517 -0.5497 -0.0465 -0.1320 -0.3844 0.2330 9 FE1 3d1- -0.0512 -0.0516 0.1197 0.0299 0.0127 -0.0444 0.0095 -0.0004 -0.0028 -0.0130 10 FE1 3d1- -0.0151 -0.0109 0.0303 0.0231 0.0183 0.0076 -0.0014 -0.0146 -0.0098 -0.0037 11 FE1 3d1- 0.0341 -0.1235 -0.0513 0.0836 -0.3569 0.0997 0.2891 0.0604 0.1639 -0.0126 12 FE1 4f3- 0.0008 0.0007 -0.0023 -0.0002 -0.0002 0.0000 -0.0001 0.0002 -0.0001 -0.0016 13 FE1 4f2- 0.0010 -0.0014 -0.0001 0.0007 0.0007 -0.0003 0.0000 0.0008 -0.0003 -0.0011 14 FE1 4f1- -0.0001 0.0000 0.0005 0.0001 -0.0001 -0.0006 -0.0001 0.0007 -0.0013 -0.0002 15 FE2 2py 0.0011 -0.0013 0.0003 -0.0035 0.0013 0.0008 -0.0014 -0.0017 -0.0050 -0.0004 16 FE2 2py 0.0075 -0.0098 0.0025 -0.0256 0.0094 0.0054 -0.0099 -0.0123 -0.0365 -0.0028 17 FE2 2py 0.0005 -0.0021 0.0011 0.0029 0.0123 0.0071 -0.0121 -0.0039 -0.0202 -0.0137 18 FE2 2py -0.0045 0.0165 -0.0154 -0.2107 -0.2086 -0.3967 0.3141 0.1982 0.3536 0.3193 19 FE2 2py 0.0178 -0.0427 0.0095 1.2772 -1.5914 0.4932 0.1924 -1.3253 -1.6500 0.8532 20 FE2 3d2- 0.0539 0.0000 -0.0032 0.0220 -0.0906 0.0903 -0.0179 0.3210 0.1029 -0.0114 21 FE2 3d2- 0.0202 -0.0043 0.0013 0.0178 -0.0663 0.0674 0.0129 0.1839 0.0554 0.0012 22 FE2 3d2- 0.0155 -0.0016 -0.0265 -0.0453 0.2686 -0.1196 -0.1479 0.6528 -0.2385 -0.2339 23 FE2 3d1- 0.0274 0.0325 -0.0046 -0.0024 0.0898 -0.1492 -0.0973 -0.4805 -0.0497 0.0213 24 FE2 3d1- 0.0064 0.0186 -0.0033 -0.0314 0.0631 -0.1365 -0.0716 -0.3244 -0.0227 0.0209 25 FE2 3d1- 0.0122 -0.0541 -0.0224 0.2943 -0.2591 0.1663 0.0692 0.2805 -0.2824 -0.0369 26 FE2 4f3- 0.0009 0.0001 -0.0001 -0.0001 0.0002 0.0000 -0.0008 0.0000 -0.0002 -0.0010 27 FE2 4f2- -0.0004 -0.0003 -0.0001 0.0004 -0.0009 0.0003 -0.0011 0.0014 0.0020 -0.0004 28 FE2 4f1- -0.0001 0.0002 0.0002 -0.0001 0.0004 -0.0012 -0.0010 -0.0015 -0.0011 0.0007 29 H23 1s 0.0123 -0.0368 0.0166 -0.0550 -0.0753 0.1514 -0.0563 0.0274 0.0396 0.0067 30 H23 1s 0.0170 -0.0746 0.0436 -0.2574 -0.1125 -0.2911 0.1133 0.4706 0.6364 -0.0150 31 O1 2py 0.0452 -0.0053 -0.0436 -0.0543 -0.0283 -0.0639 -0.0610 0.0434 -0.0746 0.0807 32 O1 2py 0.0330 -0.0011 -0.0408 -0.0279 -0.0308 -0.0806 -0.0972 0.0447 -0.1429 0.1741 33 O1 2py -0.0032 -0.0172 0.0209 -0.2214 -0.0765 0.0539 0.5514 -0.3417 1.0458 -0.7773 34 O1 3d2- 0.0015 -0.0008 -0.0008 -0.0015 -0.0007 0.0023 -0.0001 -0.0002 -0.0010 -0.0039 35 O1 3d1- -0.0001 0.0001 0.0006 -0.0006 0.0019 0.0001 -0.0034 -0.0030 0.0025 -0.0001 36 O23 1s 0.0328 -0.0820 0.0526 -0.0816 -0.0617 0.1181 -0.0401 0.0607 -0.0550 -0.0018 37 O23 1s -0.0968 0.2875 -0.0955 0.4209 0.2021 -0.1109 0.0767 -0.1879 0.0886 0.0178 38 O23 2px 0.8209 0.1630 -0.0412 -0.0281 -0.0115 0.1490 0.0237 -0.0712 0.1018 0.0856 39 O23 2px 0.5708 0.0833 -0.0374 -0.0922 -0.0281 0.1601 0.0666 -0.0152 0.2758 0.1868 40 O23 2px -0.0252 0.2332 -0.0240 -0.1223 0.1040 -1.7576 -0.2701 0.6899 -0.6035 -1.1511 41 O23 2py -0.4426 -0.1934 -0.0280 -0.1604 -0.1057 0.1498 -0.1213 -0.1050 -0.0164 -0.0274 42 O23 2py -0.3017 -0.1617 -0.0370 -0.2535 -0.1721 0.1338 -0.2012 -0.0826 0.0706 -0.0693 43 O23 2py -0.0955 0.2429 0.0225 -0.2691 0.4181 -2.6182 1.7571 1.1379 2.2791 0.4626 44 O23 2pz 0.0130 0.0777 -0.1004 -0.0816 0.0299 0.0581 0.0311 0.0238 -0.0135 0.0890 45 O23 2pz -0.0010 0.1024 -0.0984 -0.1090 0.0466 0.0441 0.0133 -0.0315 -0.0186 0.1304 46 O23 2pz 0.0420 -0.1534 -0.0629 0.2491 0.7533 0.4907 -0.6516 1.9370 0.5711 -1.7741 47 O23 3d2- -0.0049 -0.0015 0.0030 0.0038 -0.0007 0.0059 0.0041 0.0088 0.0101 0.0028 48 O23 3d1- -0.0004 0.0009 0.0045 -0.0021 0.0068 -0.0040 -0.0021 -0.0165 -0.0027 0.0065 49 O23 3d0 0.0017 -0.0069 0.0022 -0.0046 0.0025 -0.0021 0.0028 0.0005 -0.0101 -0.0018 50 O23 3d1+ -0.0013 0.0033 0.0008 -0.0012 -0.0010 -0.0013 0.0061 -0.0055 -0.0049 0.0012 51 O23 3d2+ -0.0074 -0.0042 -0.0028 -0.0028 0.0013 0.0008 0.0019 -0.0038 -0.0026 0.0071 52 N12 1s 0.0101 -0.0161 -0.0125 -0.0044 -0.0079 -0.0071 0.0049 0.0059 -0.0148 -0.0115 53 N12 2px -0.0123 -0.0060 0.0448 0.0135 -0.0146 -0.0153 0.0409 -0.0985 0.0520 -0.1977 54 N12 2px -0.0209 0.0004 0.0523 0.0465 -0.0701 0.0679 0.1534 -0.2647 0.2847 -0.6154 55 N12 2py -0.0425 0.0589 0.0680 0.0105 0.0047 -0.0101 0.0466 -0.0784 0.1563 0.1531 56 N12 2py -0.0574 0.0945 0.1257 -0.0276 -0.1485 -0.1758 0.1616 -0.2160 0.5836 0.3861 57 N12 2pz -0.0328 0.0411 0.0540 -0.0220 -0.0624 -0.0368 0.0042 0.0966 -0.1033 0.0451 58 N12 2pz -0.0468 0.0917 0.0999 -0.1091 -0.1907 -0.2231 0.0068 0.1818 -0.2636 0.1826 59 N3 2py -0.0841 0.3162 -0.0109 -0.0912 -0.1330 0.0340 0.0294 -0.0242 0.0182 -0.0442 60 N3 2py -0.1791 0.6789 0.0045 -0.2578 -0.4015 -0.0725 0.1037 -0.0711 0.0205 -0.0841 61 N45 1s 0.0051 -0.0019 0.0017 -0.0215 0.0146 -0.0122 -0.0040 -0.0362 -0.0231 -0.0003 62 N45 2px -0.0097 -0.0032 -0.0027 -0.0279 0.0339 0.0230 0.1299 0.0555 -0.0531 -0.1364 63 N45 2px -0.0160 -0.0006 0.0039 -0.1150 0.0657 0.0463 0.4670 0.0588 -0.0665 -0.3019 64 N45 2py -0.0211 0.0011 -0.0050 0.0471 -0.0267 0.0140 0.0529 0.1510 0.1918 -0.0217 65 N45 2py -0.0274 0.0105 -0.0066 -0.0750 -0.0169 -0.0296 0.2886 0.5500 0.6656 -0.0526 66 N45 2pz 0.0157 0.0039 0.0031 0.0086 0.0179 0.0178 0.1750 -0.0752 -0.0515 -0.0623 67 N45 2pz 0.0116 0.0277 0.0109 0.0097 0.0139 -0.0695 0.3957 -0.4971 -0.2348 -0.1242 68 N6 2py -0.0011 0.0039 -0.0003 0.0442 -0.0464 -0.0320 -0.1533 0.0040 0.1233 -0.0670 69 N6 2py 0.0002 0.0025 -0.0063 0.0603 -0.0619 -0.1193 -0.4539 0.1645 0.3680 -0.2081 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0226 -0.0070 0.0235 0.0417 0.0507 0.1028 0.1085 0.1470 0.1795 0.2072 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0008 0.0011 -0.0013 -0.0039 -0.0032 -0.0189 0.0060 0.0025 0.0065 -0.0032 2 FE1 2py -0.0057 0.0078 -0.0092 -0.0284 -0.0236 -0.1375 0.0434 0.0184 0.0475 -0.0235 3 FE1 2py 0.0115 -0.0011 -0.0020 -0.0379 -0.0116 -0.1120 0.0254 -0.0046 0.0554 -0.0283 4 FE1 2py -0.2362 0.0994 0.1477 0.8548 0.1342 1.6469 -0.6943 0.2466 -0.7135 0.6052 5 FE1 2py -0.7414 0.4866 -0.1932 0.6313 -0.4195 -0.2014 0.9451 -0.3655 0.2255 -0.0766 6 FE1 3d2- -0.0199 -0.0203 0.0207 -0.0001 0.0204 -0.0080 0.0202 0.0181 0.0433 0.0982 7 FE1 3d2- -0.0235 -0.0079 0.0426 -0.0031 0.0279 0.0202 0.0516 -0.0255 0.0484 0.1003 8 FE1 3d2- 0.3899 -0.0441 -0.7675 -0.2282 -0.3214 -0.1153 -0.9096 -0.0601 -0.7068 -2.6264 9 FE1 3d1- 0.0135 0.0176 -0.0011 0.0088 -0.0141 -0.0300 0.0200 -0.0308 -0.0223 -0.0742 10 FE1 3d1- 0.0183 0.0053 -0.0189 -0.0124 -0.0059 0.0421 -0.0090 -0.0321 -0.0431 -0.0717 11 FE1 3d1- -0.1283 -0.0041 0.6461 0.0969 0.1955 -0.0626 0.4078 -0.2120 0.8146 1.7612 12 FE1 4f3- 0.0000 0.0016 0.0001 0.0004 -0.0008 -0.0002 0.0005 0.0000 0.0002 0.0007 13 FE1 4f2- -0.0001 0.0007 0.0004 0.0005 -0.0002 -0.0020 -0.0001 -0.0009 0.0021 0.0001 14 FE1 4f1- -0.0010 0.0002 0.0011 -0.0002 -0.0001 -0.0013 0.0007 -0.0023 0.0008 -0.0004 15 FE2 2py 0.0026 0.0017 -0.0018 0.0032 -0.0007 -0.0078 -0.0163 -0.0033 -0.0018 0.0101 16 FE2 2py 0.0186 0.0125 -0.0130 0.0234 -0.0049 -0.0572 -0.1191 -0.0239 -0.0135 0.0738 17 FE2 2py 0.0012 0.0110 -0.0037 0.0164 0.0023 -0.0544 -0.0975 -0.0366 -0.0064 0.0664 18 FE2 2py 0.2599 -0.2367 -0.1189 -0.6180 -0.0230 0.6150 1.4558 0.7922 0.1806 -1.0470 19 FE2 2py 0.6828 -0.2646 -0.7002 -0.2236 -0.0291 0.4628 -0.4917 -0.5282 -0.2585 -0.1631 20 FE2 3d2- 0.2205 0.0047 -0.0547 -0.0604 0.0411 -0.0142 -0.1107 -0.0223 0.0902 -0.0175 21 FE2 3d2- 0.1563 -0.0097 -0.0369 -0.0663 0.0469 0.0139 -0.0926 -0.0372 0.0960 -0.0537 22 FE2 3d2- -0.2953 0.3335 0.2664 0.8736 -0.4883 -0.1787 1.1826 -0.5721 -1.8283 1.4750 23 FE2 3d1- -0.3010 -0.0107 0.0665 0.0305 -0.0230 0.0089 0.0869 0.1337 0.0620 -0.0505 24 FE2 3d1- -0.1983 -0.0117 0.0206 -0.0042 -0.0092 -0.0266 0.0103 0.0990 0.0744 -0.0288 25 FE2 3d1- -0.1031 0.1319 0.1833 0.6672 -0.3335 0.1260 0.8152 -0.2989 -1.3132 0.9871 26 FE2 4f3- 0.0000 -0.0014 0.0013 0.0010 -0.0012 0.0002 0.0006 -0.0002 0.0001 0.0006 27 FE2 4f2- -0.0009 -0.0001 -0.0009 0.0000 0.0001 0.0011 0.0011 0.0008 -0.0008 -0.0018 28 FE2 4f1- 0.0007 0.0003 0.0004 -0.0009 0.0003 -0.0007 -0.0011 -0.0022 -0.0002 -0.0004 29 H23 1s -0.0018 -0.0200 -0.0873 0.0378 -0.0313 -0.0076 -0.0423 0.3261 -0.0524 0.0696 30 H23 1s 0.1388 -0.1154 -0.4971 0.1916 -0.3342 -0.2792 -0.6645 3.7354 -0.8278 0.4836 31 O1 2py -0.0081 0.0252 -0.0653 0.0099 -0.0732 -0.0228 -0.0165 0.0011 0.1466 0.0734 32 O1 2py -0.0078 0.0412 -0.1555 -0.0121 -0.1816 -0.0008 -0.0408 -0.0109 0.4055 0.1657 33 O1 2py 0.1033 -0.4101 1.0025 -0.5885 1.8288 -0.7354 -0.5092 0.6628 0.7444 0.5144 34 O1 3d2- 0.0018 -0.0007 0.0018 -0.0023 0.0065 -0.0128 -0.0065 0.0033 0.0093 0.0075 35 O1 3d1- 0.0037 0.0059 -0.0010 0.0006 0.0008 0.0030 -0.0084 -0.0008 0.0002 -0.0057 36 O23 1s 0.0416 0.0151 -0.0526 0.0088 -0.0322 -0.1039 -0.0656 0.0505 0.0272 0.0490 37 O23 1s -0.1283 -0.0368 0.2964 0.0179 0.2112 1.0248 0.5720 -0.5888 -0.1261 -0.2899 38 O23 2px -0.0840 0.0087 0.0218 0.0131 -0.1076 0.0567 -0.0059 0.1626 -0.1570 -0.0501 39 O23 2px -0.1489 0.0380 0.0668 0.0530 -0.3393 0.1615 0.0048 0.4915 -0.4595 -0.1111 40 O23 2px 0.6305 -0.2541 -1.1602 0.8668 1.3877 -0.1586 0.2475 1.4340 -1.6902 -0.3802 41 O23 2py -0.0714 -0.0378 -0.1073 0.0671 -0.0034 0.0400 0.0139 0.3148 -0.0694 0.0271 42 O23 2py -0.0966 -0.0909 -0.2606 0.1809 0.0297 0.1976 0.0394 0.8817 -0.2404 0.0395 43 O23 2py 0.3065 0.1153 1.0121 -0.6758 -0.9625 -1.0104 -1.4005 3.4273 -0.4309 0.7098 44 O23 2pz 0.1878 -0.0360 -0.0699 -0.0923 0.0450 0.0715 -0.1095 -0.0613 -0.1246 0.1915 45 O23 2pz 0.2535 -0.0744 -0.1770 -0.2255 0.0896 0.1725 -0.2461 -0.1202 -0.2853 0.3826 46 O23 2pz -1.8821 1.1811 2.1001 3.9635 -0.4331 -0.0512 0.7105 -0.3661 -0.0692 2.6701 47 O23 3d2- 0.0037 -0.0001 -0.0018 -0.0010 -0.0075 -0.0049 -0.0086 0.0297 -0.0074 0.0074 48 O23 3d1- -0.0003 -0.0077 -0.0033 -0.0133 -0.0003 -0.0026 0.0118 0.0038 -0.0035 -0.0041 49 O23 3d0 0.0022 0.0047 0.0031 0.0005 -0.0051 -0.0151 -0.0022 -0.0239 -0.0200 -0.0122 50 O23 3d1+ -0.0074 0.0038 -0.0024 -0.0115 0.0007 -0.0052 0.0222 0.0036 -0.0032 0.0099 51 O23 3d2+ -0.0034 0.0040 0.0077 -0.0067 -0.0109 -0.0142 -0.0090 -0.0150 0.0246 0.0090 52 N12 1s -0.0053 0.0076 -0.0104 0.0030 -0.0164 -0.0710 0.0535 0.0144 -0.0053 -0.0072 53 N12 2px 0.1128 0.2017 -0.0373 -0.0968 -0.1363 0.0992 0.0344 0.0282 0.0125 0.0997 54 N12 2px 0.2451 0.6890 0.1016 -0.2941 -0.4204 0.8060 0.2431 0.0363 0.3109 1.3504 55 N12 2py 0.1051 -0.1171 -0.0535 0.2283 0.0737 -0.0299 0.0175 -0.0292 -0.0254 0.0164 56 N12 2py 0.3052 -0.3523 -0.0977 0.9473 0.3368 0.3600 -0.1769 -0.2344 -0.0773 0.1524 57 N12 2pz -0.1481 -0.0639 0.1211 -0.1817 0.0647 0.0446 -0.1105 0.0770 -0.1045 -0.0487 58 N12 2pz -0.3678 -0.2503 0.2383 -0.8221 0.2698 0.6999 -0.9750 0.2475 -0.5883 -0.8123 59 N3 2py -0.0037 0.0639 0.0217 0.0480 -0.0785 -0.0532 -0.0376 -0.0336 -0.0044 -0.0773 60 N3 2py 0.0426 0.2209 -0.0666 0.1672 -0.3831 -0.2972 -0.3429 -0.1155 -0.2193 -1.0142 61 N45 1s -0.0026 -0.0010 -0.0192 0.0154 -0.0070 -0.0122 -0.0677 -0.0148 -0.0237 0.0224 62 N45 2px 0.0691 -0.2474 0.0487 0.0423 -0.1757 0.0664 -0.0294 0.0388 0.0859 -0.0418 63 N45 2px 0.3029 -0.9002 0.1126 -0.1478 -0.5445 0.4371 -0.1597 0.4424 1.0941 -0.8826 64 N45 2py -0.1443 0.0654 -0.2148 -0.0678 0.0885 -0.0271 0.0149 -0.0458 -0.0203 -0.0110 65 N45 2py -0.3786 0.1364 -0.7480 -0.4222 0.3744 0.0650 0.4891 -0.0860 0.0458 -0.3446 66 N45 2pz -0.1614 -0.1004 -0.2410 -0.0167 -0.0321 0.0314 -0.0308 -0.0776 0.0573 -0.0276 67 N45 2pz -0.4110 -0.4044 -1.2060 -0.3089 -0.0228 -0.0530 -1.0133 -0.2866 0.4972 -0.2919 68 N6 2py -0.0168 -0.1423 -0.0096 -0.0809 -0.1107 -0.0436 0.0195 -0.0716 -0.0557 0.0441 69 N6 2py -0.0890 -0.4099 0.0191 -0.1525 -0.5542 -0.2383 0.3144 -0.4757 -0.8142 0.6319 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2522 0.3181 0.7283 0.7529 0.8824 0.9487 1.0905 1.1290 1.1550 1.1758 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0042 -0.0155 0.0145 0.0123 0.0074 0.0017 -0.0002 -0.0002 -0.0060 -0.0014 2 FE1 2py 0.0305 -0.1140 0.1090 0.0924 0.0556 0.0125 -0.0012 -0.0015 -0.0458 -0.0103 3 FE1 2py 0.0254 -0.1062 -0.0683 -0.0567 -0.0264 0.0091 -0.0033 -0.0075 0.0248 0.0080 4 FE1 2py 0.3750 2.1394 0.4809 0.0071 -0.0569 -0.2865 0.4337 0.0149 -0.0384 0.0836 5 FE1 2py -0.6869 1.2460 -0.5962 -0.1733 -0.3081 0.0893 -0.4582 -0.0666 0.3618 0.1532 6 FE1 3d2- -0.0540 0.0172 -0.0653 0.0394 -0.2942 0.4007 0.1318 -0.0490 -0.0008 -0.2612 7 FE1 3d2- -0.0182 -0.0108 0.2355 0.0148 0.6791 -0.8479 -0.2451 0.1112 -0.0143 0.5523 8 FE1 3d2- 1.0724 -0.3964 -0.0472 -0.1589 -1.0569 1.0333 -0.1221 0.1473 -0.5431 -0.4453 9 FE1 3d1- -0.0426 0.0207 -0.1595 -0.1653 0.2122 -0.1798 0.1878 0.0317 0.1389 -0.3877 10 FE1 3d1- -0.0175 0.0314 0.4826 0.4396 -0.3484 0.3950 -0.3918 -0.0974 -0.3136 0.7967 11 FE1 3d1- 0.5466 -2.2250 -0.8794 -0.4337 0.3414 -0.6080 0.0757 -0.0451 0.5466 -0.2303 12 FE1 4f3- 0.0003 -0.0002 -0.0006 0.0000 -0.0004 -0.0004 0.0009 0.0077 -0.0013 -0.0003 13 FE1 4f2- 0.0024 -0.0024 -0.0016 -0.0002 -0.0020 0.0008 -0.0005 0.0027 0.0027 0.0004 14 FE1 4f1- 0.0009 -0.0027 -0.0011 -0.0025 0.0014 0.0013 -0.0008 -0.0006 0.0013 0.0003 15 FE2 2py 0.0049 0.0148 -0.0111 0.0160 0.0080 -0.0024 -0.0014 0.0000 -0.0066 -0.0003 16 FE2 2py 0.0361 0.1088 -0.0831 0.1200 0.0600 -0.0183 -0.0104 0.0001 -0.0506 -0.0025 17 FE2 2py 0.0389 0.1104 0.0527 -0.0737 -0.0253 -0.0055 0.0075 -0.0094 0.0399 0.0032 18 FE2 2py 0.1549 -2.1983 -0.4859 0.1164 -0.0905 0.3290 0.3918 0.0212 -0.0846 0.0797 19 FE2 2py -0.7256 -1.1598 0.5482 -0.3541 -0.3647 -0.0808 -0.3481 -0.0289 0.0824 -0.3364 20 FE2 3d2- -0.1155 -0.0007 0.0826 0.0262 -0.3347 -0.3776 0.1353 -0.0582 0.0248 -0.0059 21 FE2 3d2- -0.0807 -0.0061 -0.1733 0.0123 0.7370 0.7464 -0.2101 0.1249 -0.0269 0.0847 22 FE2 3d2- 1.4149 0.1697 -0.0529 -0.1200 -1.0974 -0.9471 0.0230 0.0726 0.1538 -0.2231 23 FE2 3d1- 0.1083 0.0272 -0.1317 0.2350 -0.2314 -0.1687 -0.0884 -0.0306 -0.0165 -0.1507 24 FE2 3d1- 0.0818 0.0573 0.2875 -0.5074 0.3688 0.3941 0.1075 0.1105 -0.0337 0.2693 25 FE2 3d1- -0.5362 -2.3330 -0.7072 0.6244 -0.3987 -0.5690 0.1505 -0.0059 0.0974 -0.1148 26 FE2 4f3- -0.0001 0.0002 -0.0004 0.0005 -0.0003 -0.0002 0.0008 0.0076 0.0009 0.0004 27 FE2 4f2- -0.0025 -0.0024 -0.0014 0.0006 0.0018 0.0009 0.0003 -0.0027 -0.0023 -0.0007 28 FE2 4f1- 0.0013 0.0028 0.0005 -0.0028 0.0013 -0.0013 0.0004 -0.0005 0.0018 -0.0042 29 H23 1s -0.0052 -0.0262 0.0538 0.3623 0.0987 -0.0489 -1.4592 0.1775 0.3096 -0.6166 30 H23 1s 0.9432 -0.1758 -0.0846 -0.4285 0.2805 0.0928 3.6145 -0.2936 -0.9032 1.5427 31 O1 2py -0.0059 0.0108 0.0200 0.1818 -0.1247 0.0071 0.0019 -0.2144 -0.0058 -0.0140 32 O1 2py -0.0404 0.0231 -0.0205 -0.1958 0.1034 -0.0017 -0.0300 0.2056 0.0531 0.0306 33 O1 2py -0.1589 0.0123 0.0488 0.2458 1.0623 -0.0298 0.3276 -0.3930 0.0224 0.2550 34 O1 3d2- 0.0078 0.0002 0.0038 0.0300 -0.0618 0.0022 -0.0006 -0.0213 -0.0119 0.0042 35 O1 3d1- -0.0006 0.0083 -0.0223 0.0045 -0.0022 -0.0566 0.0010 0.0004 -0.0016 -0.0012 36 O23 1s 0.1112 -0.0075 0.0131 0.0144 0.0065 -0.0145 -0.2459 -0.0428 0.0156 0.0727 37 O23 1s -1.5783 0.0728 0.0631 0.3993 0.1734 -0.0071 -0.4233 0.0273 0.2383 -0.2695 38 O23 2px 0.0458 -0.0124 -0.0345 -0.2740 0.2160 -0.0058 -0.2790 -1.1089 0.1191 -0.2676 39 O23 2px 0.0142 -0.0174 0.0007 0.2185 -0.2409 0.0182 0.5844 1.7057 -0.1769 0.1780 40 O23 2px 2.0055 -0.2980 -0.0715 -0.3264 -0.8478 0.0697 0.9786 -1.0869 -0.2714 0.1655 41 O23 2py 0.0868 -0.0189 -0.0176 -0.0235 0.0066 0.0071 -0.1069 0.6864 0.3505 -0.3817 42 O23 2py -0.0077 -0.0183 -0.0537 -0.2159 0.0118 0.0143 0.4235 -0.9271 -0.3875 0.2187 43 O23 2py 2.8317 -0.2252 -0.0438 0.0466 0.5516 0.0413 2.6905 0.5088 -0.7347 0.7790 44 O23 2pz 0.0011 0.2330 -0.0798 -0.0059 0.0166 0.1567 0.0390 0.0206 -0.0742 -0.3046 45 O23 2pz 0.0251 0.6971 -0.0349 0.0000 -0.0117 -0.1628 0.0659 -0.0332 0.2676 -0.0340 46 O23 2pz 0.1820 1.2132 -0.8275 0.1201 0.0265 -1.1828 0.0320 -0.0229 0.1695 0.1295 47 O23 3d2- -0.0108 -0.0023 0.0159 0.0986 -0.0408 -0.0061 -0.2280 0.0039 -0.0036 -0.0483 48 O23 3d1- 0.0036 -0.0109 0.0402 -0.0001 -0.0044 -0.0536 -0.0233 -0.0012 -0.0130 0.1466 49 O23 3d0 0.0160 -0.0014 -0.0013 -0.0238 0.0719 0.0000 0.0985 0.0114 -0.0422 0.0899 50 O23 3d1+ 0.0031 -0.0213 0.0517 -0.0071 0.0007 0.0489 -0.0166 0.0013 -0.0389 0.0746 51 O23 3d2+ 0.0154 0.0038 -0.0042 -0.0172 -0.0624 0.0059 0.1257 -0.0656 -0.0261 0.0287 52 N12 1s -0.0693 0.0778 0.1210 0.0824 0.0515 -0.0022 0.0334 -0.0108 -0.0189 -0.0234 53 N12 2px -0.0469 0.0111 -0.3947 -0.2762 -0.1090 -0.1219 -0.2091 0.0118 -0.0425 0.1932 54 N12 2px -0.0066 -0.1881 0.4178 0.2597 0.3959 -0.3207 0.2546 -0.0537 0.0862 0.0615 55 N12 2py -0.0260 0.0540 -0.4688 -0.3244 -0.2390 -0.0642 -0.2713 0.0737 -0.0100 0.2149 56 N12 2py 0.5652 -0.1124 1.0628 0.6452 0.3465 -0.1544 0.2314 -0.1199 -0.2683 0.0129 57 N12 2pz -0.1108 0.0729 -0.4637 -0.2604 -0.2100 0.1159 -0.1701 0.0395 0.1713 0.4160 58 N12 2pz 0.1841 0.5325 0.9679 0.5491 0.1876 0.0904 0.2414 0.0372 -0.4162 -0.1161 59 N3 2py 0.0253 0.0221 0.1286 0.0901 -0.0227 0.0983 0.0839 -0.0874 0.8547 0.2115 60 N3 2py 0.2576 0.1051 0.1197 0.0654 -0.1622 0.1583 -0.1409 0.1710 -0.9247 -0.2674 61 N45 1s -0.0755 -0.0774 -0.0922 0.1112 0.0500 0.0039 0.0237 -0.0124 -0.0048 0.0181 62 N45 2px -0.0673 0.0068 0.3182 -0.3934 -0.1033 0.0906 -0.1903 0.0500 -0.2387 -0.1357 63 N45 2px -0.1675 0.2856 -0.3224 0.3549 0.4113 0.3105 0.1813 -0.0540 0.0236 0.1857 64 N45 2py -0.0520 -0.0645 0.3783 -0.4602 -0.2404 0.0400 -0.1820 0.0834 0.1096 -0.1819 65 N45 2py 0.4802 0.0335 -0.8364 0.8946 0.3564 0.1622 0.1929 -0.1449 -0.1159 0.1776 66 N45 2pz 0.1196 0.0731 -0.4034 0.4039 0.2133 0.1282 0.0386 -0.0327 -0.1029 0.0086 67 N45 2pz -0.2150 0.6136 0.7795 -0.7836 -0.1875 0.0647 -0.2262 -0.0093 0.0738 -0.0847 68 N6 2py 0.0250 -0.0244 -0.0844 0.1028 -0.0272 -0.0652 0.0487 -0.0369 0.1058 -0.0590 69 N6 2py 0.3602 -0.1932 -0.1376 0.1397 -0.1808 -0.1862 -0.0394 0.0942 -0.0035 -0.0206 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2262 1.2322 1.2534 1.2717 1.2754 1.2900 1.2998 1.3266 1.3312 2.0574 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0103 0.0010 0.0051 0.0014 0.0024 -0.0094 0.0007 0.0072 -0.0351 0.0036 2 FE1 2py -0.0788 0.0079 0.0396 0.0108 0.0185 -0.0724 0.0054 0.0557 -0.2699 0.0279 3 FE1 2py 0.0683 -0.0103 -0.0508 -0.0373 -0.0086 0.0848 -0.0094 -0.0907 0.2171 -0.0293 4 FE1 2py -0.1497 0.0509 0.2947 0.5273 -0.1205 -0.3315 0.0159 1.1506 -0.1191 -0.0601 5 FE1 2py 0.1294 0.1041 0.1476 0.0492 -0.1231 0.1368 0.0787 -0.1806 -0.2203 -0.0235 6 FE1 3d2- 0.0342 0.0776 -0.0265 0.0868 0.0161 0.0143 -0.0433 0.0526 -0.0654 -0.0121 7 FE1 3d2- -0.0383 -0.1833 0.0030 -0.2895 -0.0218 0.0271 0.1006 -0.2621 0.3336 0.0476 8 FE1 3d2- 0.1563 0.0824 -0.5736 0.3294 0.4789 -0.5201 -0.1517 -0.1333 -0.6215 0.1135 9 FE1 3d1- -0.0757 -0.0108 0.0632 -0.0105 -0.0255 -0.0903 -0.0378 0.0200 -0.1012 0.0328 10 FE1 3d1- 0.2760 0.0338 -0.2531 -0.0671 0.0753 0.3524 0.0644 -0.2469 0.4801 -0.0601 11 FE1 3d1- -0.1792 -0.0616 0.3598 -0.6662 -0.2723 0.1796 -0.0920 -0.5762 -0.2575 0.1365 12 FE1 4f3- 0.0017 -0.0005 0.0009 0.0001 -0.0022 0.0034 0.0006 -0.0003 -0.0014 0.0038 13 FE1 4f2- 0.0021 -0.0020 -0.0022 -0.0055 0.0010 -0.0029 0.0000 -0.0117 0.0087 0.0066 14 FE1 4f1- 0.0058 0.0039 -0.0018 0.0012 -0.0002 0.0043 -0.0003 -0.0028 0.0111 0.0027 15 FE2 2py -0.0089 0.0001 0.0028 0.0006 0.0029 -0.0084 0.0009 0.0089 -0.0328 0.0034 16 FE2 2py -0.0687 0.0002 0.0211 0.0039 0.0226 -0.0643 0.0070 0.0680 -0.2529 0.0267 17 FE2 2py 0.0528 0.0107 -0.0024 0.0310 -0.0324 0.0686 -0.0165 -0.0138 0.2252 -0.0268 18 FE2 2py -0.0965 -0.1529 -0.1651 -0.5632 0.2331 -0.1891 0.1540 -0.9420 -0.6919 -0.0693 19 FE2 2py 0.0725 -0.2116 -0.2226 -0.0254 0.0563 0.1126 0.1182 0.3035 -0.1061 -0.0269 20 FE2 3d2- 0.2180 0.2725 0.0068 -0.0788 -0.0031 -0.0111 -0.0827 -0.0244 -0.1467 -0.0095 21 FE2 3d2- -0.3138 -0.4396 -0.0052 0.2401 -0.0119 0.0197 0.1462 0.0992 0.5087 0.0461 22 FE2 3d2- -0.2644 0.5563 0.7173 -0.2676 -0.2998 -0.4000 -0.4253 0.2816 -0.4878 0.1184 23 FE2 3d1- -0.3694 -0.2941 0.0788 0.0103 -0.0529 0.1875 0.0693 -0.0424 0.2064 -0.0355 24 FE2 3d1- 0.5497 0.4009 -0.1881 -0.0970 0.1714 -0.4872 -0.0657 0.0322 -0.7048 0.0584 25 FE2 3d1- -0.4832 0.0520 0.4517 -0.6743 -0.1490 0.0846 -0.0083 -0.6581 -0.0097 -0.1370 26 FE2 4f3- -0.0012 0.0015 -0.0021 -0.0002 -0.0022 0.0034 0.0005 0.0001 -0.0011 0.0036 27 FE2 4f2- -0.0023 0.0005 -0.0004 -0.0026 0.0014 0.0042 0.0005 -0.0062 -0.0133 -0.0063 28 FE2 4f1- 0.0026 0.0017 -0.0008 -0.0016 -0.0009 0.0050 -0.0002 -0.0028 0.0112 0.0026 29 H23 1s 0.1679 0.1968 -0.0207 0.0597 -0.0084 -0.2488 -0.2236 0.1384 -0.6745 0.0135 30 H23 1s -1.0130 -0.6040 0.3514 -0.1625 0.2666 -0.3444 0.9714 0.2597 -0.6076 0.3504 31 O1 2py -0.0512 -0.0692 0.0510 -0.1018 0.0798 -0.8962 -0.0189 -0.0895 0.3029 -0.0111 32 O1 2py 0.1204 0.0576 -0.1041 0.1485 -0.1653 1.3611 0.0099 0.1116 -0.3639 0.0264 33 O1 2py -0.0596 -0.1108 0.0949 -0.1267 0.2730 -0.2696 0.2144 -0.1425 0.8001 0.0110 34 O1 3d2- -0.0048 0.0062 0.0001 0.0056 0.0023 0.0710 -0.0012 -0.0001 0.0023 -0.0344 35 O1 3d1- 0.0077 -0.0029 0.0245 -0.0010 -0.0071 0.0012 -0.0009 0.0107 0.0030 0.0022 36 O23 1s -0.0212 -0.0927 -0.0266 0.0117 -0.0446 0.2490 0.0187 -0.0369 0.1744 -0.9288 37 O23 1s 0.2770 0.1356 -0.0751 -0.0061 -0.0371 0.1738 0.0098 -0.0769 0.3412 -1.4282 38 O23 2px 0.3149 0.1752 -0.0981 0.0050 -0.1088 0.2710 -0.1038 -0.1059 0.3751 0.0113 39 O23 2px -0.4738 -0.0801 0.2135 -0.0198 0.2290 -0.8690 0.1744 0.3046 -1.1928 -0.0089 40 O23 2px -0.2814 0.0075 0.2374 -0.0583 0.4360 -0.4745 -0.1895 0.1280 -0.5409 0.3657 41 O23 2py 0.5307 0.3142 -0.1289 -0.0207 -0.0359 0.0803 -0.2216 -0.2273 0.8563 0.0339 42 O23 2py -0.7025 -0.2271 0.2689 0.0248 0.1538 -0.6070 0.3040 0.5781 -2.2752 0.0401 43 O23 2py -0.4168 -0.0062 0.1452 -0.1112 0.0058 -0.2715 0.4821 -0.0412 0.2657 0.1346 44 O23 2pz -0.0817 -0.2721 -0.3453 -0.6254 0.2233 0.1032 0.0937 -1.0659 -0.2831 -0.0008 45 O23 2pz -0.2586 0.2568 0.8093 1.3998 -0.5082 -0.1484 -0.1581 2.1837 0.6631 0.0035 46 O23 2pz -0.0683 0.1103 0.2823 -1.4709 -0.2465 0.2060 -0.1538 -0.5124 -0.1932 0.0074 47 O23 3d2- -0.0334 0.0009 0.0039 0.0132 -0.0061 -0.0086 -0.0055 0.0197 -0.1014 0.8979 48 O23 3d1- 0.0945 0.0803 -0.0627 -0.1039 0.0339 -0.0133 -0.0012 -0.1616 -0.0764 -0.0086 49 O23 3d0 -0.0427 -0.0448 0.0052 -0.0114 0.0069 0.0074 0.0418 -0.0372 0.1738 0.4551 50 O23 3d1+ 0.0890 0.0173 -0.0181 -0.0558 0.0311 -0.0065 0.0069 -0.1179 -0.0518 0.0202 51 O23 3d2+ 0.0171 0.0098 -0.0130 0.0009 -0.0294 0.0928 0.0114 -0.0178 0.0712 0.8681 52 N12 1s -0.0009 0.0017 -0.0096 -0.0008 0.0013 0.0221 -0.0043 0.0104 0.0255 -0.0007 53 N12 2px -0.4558 0.4093 -0.5128 0.0947 0.9058 0.0083 -0.1381 0.1400 0.1350 0.0134 54 N12 2px 0.2464 -0.2897 0.5400 -0.1298 -0.8770 0.2552 0.1319 0.0321 0.1221 -0.0597 55 N12 2py 0.2985 -0.0204 0.2533 0.4444 -0.2009 -0.1434 0.7751 -0.3592 -0.0616 0.0066 56 N12 2py -0.1781 -0.0100 -0.3006 -0.4642 0.1903 0.2430 -0.6994 0.3306 0.3076 -0.0075 57 N12 2pz 0.0539 -0.3102 0.1250 -0.6042 -0.4012 -0.0165 -0.7067 0.1772 -0.0470 0.0254 58 N12 2pz -0.0280 0.1869 -0.2295 0.6985 0.4294 -0.1492 0.6041 0.1372 0.2734 -0.0868 59 N3 2py -0.1667 0.0478 0.1504 0.0173 0.1238 0.0479 0.0956 -0.1108 -0.0661 0.0120 60 N3 2py 0.2315 -0.0439 -0.3704 -0.0244 0.0125 -0.1775 -0.1466 0.0048 -0.0176 -0.0069 61 N45 1s 0.0093 0.0231 0.0057 0.0008 -0.0040 0.0195 -0.0024 -0.0200 0.0153 -0.0007 62 N45 2px -0.0931 0.0135 1.0508 -0.1586 0.5297 0.1111 -0.1403 -0.1248 0.1084 0.0122 63 N45 2px 0.0969 -0.1903 -1.0031 0.1900 -0.3433 0.1610 0.2382 -0.1108 0.0540 -0.0589 64 N45 2py -0.2879 0.0028 -0.3536 -0.5561 -0.2763 -0.0539 0.6148 0.4201 0.1267 0.0070 65 N45 2py 0.0109 -0.0426 0.3700 0.5737 0.1651 0.1929 -0.5502 -0.5313 0.1578 -0.0081 66 N45 2pz 0.0281 0.6251 0.3554 -0.7297 0.0260 0.1001 0.4721 0.2470 0.0728 -0.0239 67 N45 2pz 0.2402 -0.4213 -0.4665 0.8258 0.0244 -0.0402 -0.3881 0.1681 -0.1598 0.0845 68 N6 2py 0.5147 -0.5338 -0.0581 -0.1397 0.4742 0.0552 0.1867 0.3256 -0.0216 0.0129 69 N6 2py -0.4772 0.5242 0.2848 0.1310 -0.4951 -0.1521 -0.2751 -0.1798 0.0118 -0.0054 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.1090 2.1199 2.2354 2.2459 2.4353 2.4911 2.5662 2.5760 2.9397 5.1198 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0267 -0.0221 -0.0831 0.0222 0.0690 -0.0658 -0.0888 0.0092 0.0203 -0.0003 2 FE1 2py -0.2114 -0.1746 -0.6625 0.1771 0.5549 -0.5312 -0.7200 0.0742 0.1679 -0.0022 3 FE1 2py 0.2522 0.2011 0.8326 -0.2130 -0.7426 0.6736 0.8427 -0.1241 -0.1352 0.0003 4 FE1 2py -0.2689 0.0285 -1.1644 -0.0421 1.3661 -0.4615 0.0694 -0.0061 -0.7007 -0.0074 5 FE1 2py -0.1000 0.0065 -0.3353 -0.0101 0.3177 -0.1664 -0.0163 -0.0683 -0.1017 0.0020 6 FE1 3d2- -0.0398 -0.0356 -0.0777 0.0463 -0.0086 0.0226 0.0869 0.0136 -0.0277 0.0003 7 FE1 3d2- 0.1048 0.0738 0.2426 -0.1244 -0.0346 -0.0630 -0.3664 -0.0129 0.1995 -0.0039 8 FE1 3d2- 0.1537 -0.0112 0.4052 -0.1334 -0.1402 0.1428 0.1714 -0.1281 0.2239 -0.0093 9 FE1 3d1- -0.0073 -0.0077 -0.0408 -0.0413 0.0771 0.0022 0.0994 0.0494 -0.1116 -0.0009 10 FE1 3d1- 0.0423 0.0003 0.1945 0.1028 -0.2717 -0.0362 -0.4771 -0.0675 0.5201 0.0048 11 FE1 3d1- -0.0169 -0.1989 0.3047 0.0284 -0.6390 0.3088 0.0510 0.0817 0.2383 0.0075 12 FE1 4f3- 0.0039 0.0025 -0.0030 0.0012 -0.0012 0.0010 0.0000 -0.0001 0.0007 -0.6935 13 FE1 4f2- 0.0052 -0.0019 0.0183 -0.0079 -0.0098 -0.0015 -0.0307 -0.0031 0.0495 0.3728 14 FE1 4f1- 0.0012 -0.0045 0.0077 0.0025 -0.0111 -0.0027 -0.0165 0.0036 0.0353 -0.6097 15 FE2 2py 0.0210 -0.0250 0.0518 0.0649 -0.0595 -0.0707 0.0065 0.0953 0.0211 0.0009 16 FE2 2py 0.1666 -0.1979 0.4130 0.5187 -0.4793 -0.5713 0.0537 0.7731 0.1741 0.0078 17 FE2 2py -0.1998 0.2278 -0.5241 -0.6449 0.6457 0.7368 -0.0297 -0.9168 -0.1390 -0.0112 18 FE2 2py 0.2675 0.0067 0.9546 0.6339 -1.3015 -0.6751 0.0198 0.0063 -0.7245 0.0039 19 FE2 2py 0.1005 0.0042 0.2717 0.1820 -0.2920 -0.2187 0.0821 0.0248 -0.1168 0.0069 20 FE2 3d2- 0.0352 -0.0460 0.0429 0.0896 -0.0017 0.0149 -0.0307 -0.0902 -0.0342 0.0001 21 FE2 3d2- -0.0932 0.0930 -0.1346 -0.2523 0.0587 -0.0289 0.0690 0.3616 0.2085 0.0019 22 FE2 3d2- -0.1429 -0.0027 -0.2107 -0.3376 0.0936 0.1903 0.0855 -0.2115 0.2371 0.0006 23 FE2 3d1- -0.0085 0.0124 -0.0665 0.0052 0.0830 0.0204 0.0684 0.0959 0.1230 -0.0020 24 FE2 3d1- 0.0459 -0.0055 0.2313 0.0363 -0.2858 -0.0464 -0.1362 -0.4500 -0.5366 -0.0012 25 FE2 3d1- 0.0226 0.1991 0.2578 0.1402 -0.5971 -0.3650 0.1057 0.0715 -0.2376 0.0070 26 FE2 4f3- -0.0038 0.0034 0.0013 0.0031 0.0010 0.0002 0.0000 0.0002 0.0002 0.0653 27 FE2 4f2- 0.0058 0.0004 0.0112 0.0184 -0.0114 -0.0037 -0.0068 -0.0261 -0.0482 -0.0107 28 FE2 4f1- -0.0022 -0.0042 -0.0078 -0.0026 0.0117 0.0004 -0.0012 0.0151 0.0348 0.0626 29 H23 1s 0.0144 0.1018 0.0407 -0.1091 0.0104 -0.4530 0.8021 -0.9094 0.6281 -0.0058 30 H23 1s -0.0108 -0.1601 0.2293 -0.5806 -0.0789 0.9525 -0.1248 0.0661 0.1846 -0.0370 31 O1 2py 0.0050 0.0487 0.0095 -0.0312 0.0045 -0.0725 0.0002 0.0056 -0.0911 -0.0128 32 O1 2py -0.0159 -0.1533 -0.0152 0.0518 -0.0137 0.2349 -0.0159 -0.0014 0.3081 0.0260 33 O1 2py 0.0077 0.1169 -0.0192 0.0466 -0.0116 0.2585 -0.1149 0.1164 0.0505 -0.0127 34 O1 3d2- -0.0280 -0.3569 0.2290 -0.7170 0.0394 -0.4766 -0.0092 0.0444 -0.3222 -0.0059 35 O1 3d1- 0.1301 -0.0138 -0.6206 -0.2112 -0.7553 -0.0412 -0.0465 -0.0308 -0.0015 0.0066 36 O23 1s 0.0633 0.6891 -0.3653 1.0068 0.0592 -0.9051 0.3270 -0.2633 -2.4941 0.0093 37 O23 1s 0.0877 1.0094 -0.6838 1.8650 0.1459 -2.1301 0.3535 -0.1708 -4.4719 0.0249 38 O23 2px -0.0129 -0.1131 -0.0337 0.0879 0.0064 -0.0368 -0.1519 0.1769 0.1588 0.0012 39 O23 2px 0.0307 0.2445 0.0835 -0.2104 -0.0085 -0.1335 0.5771 -0.6523 -0.6096 -0.0090 40 O23 2px 0.0032 0.0125 0.1106 -0.2366 -0.0514 0.3968 0.0203 -0.0631 0.2662 -0.0255 41 O23 2py -0.0119 -0.0816 -0.0491 0.1152 0.0216 -0.1908 -0.2620 0.3148 0.1058 0.0134 42 O23 2py 0.0236 0.1359 0.1181 -0.2615 -0.0490 0.2229 0.9661 -1.1291 -0.4562 -0.0362 43 O23 2py -0.0109 -0.1763 0.2218 -0.5766 -0.0825 1.1540 -0.1986 0.1307 0.5605 -0.0191 44 O23 2pz 0.0089 -0.0010 0.0848 0.0288 -0.1249 -0.0208 -0.1994 -0.1712 -0.0036 -0.0121 45 O23 2pz -0.1610 0.0096 -0.6692 -0.2170 0.8107 0.1012 0.6665 0.5607 0.0142 0.0221 46 O23 2pz -0.4118 0.0089 -1.0209 -0.3328 0.7365 0.0838 -0.1988 -0.1893 0.0226 -0.0040 47 O23 3d2- -0.0315 -0.1932 -0.0136 0.0669 -0.0284 0.5500 -0.3905 0.4298 -0.8722 0.0017 48 O23 3d1- -0.8674 0.0767 -0.4464 -0.1579 0.1939 0.0707 0.8051 0.6843 0.0144 0.0001 49 O23 3d0 -0.0883 -0.8648 -0.1500 0.4770 -0.0036 -0.2636 0.6031 -0.6748 0.0301 0.0043 50 O23 3d1+ 1.0574 -0.0995 -0.4337 -0.1324 0.5671 0.0709 0.5001 0.4204 0.0097 0.0016 51 O23 3d2+ 0.0641 0.8502 0.0299 -0.1249 0.0400 -0.6709 0.2176 -0.2139 0.1890 0.0008 52 N12 1s 0.0011 0.0008 0.0027 -0.0002 -0.0001 -0.0022 -0.0053 0.0000 0.0100 -0.0021 53 N12 2px 0.0303 0.0076 -0.0350 -0.0027 0.0360 -0.0253 -0.0481 -0.0058 0.0287 -0.0020 54 N12 2px -0.1095 -0.0561 -0.0814 0.0820 -0.0253 -0.0503 -0.0512 0.0556 -0.0742 0.0117 55 N12 2py -0.0161 -0.0258 -0.0052 0.0180 0.0404 -0.0568 -0.0876 -0.0035 0.0388 0.0023 56 N12 2py 0.0487 0.0703 0.0567 -0.0524 -0.0740 0.0646 -0.0684 -0.0344 0.1118 -0.0086 57 N12 2pz -0.0038 -0.0389 -0.0212 0.0148 0.0376 -0.0380 -0.0693 -0.0055 0.0409 -0.0027 58 N12 2pz 0.0427 0.1514 -0.0476 -0.0331 0.2242 -0.1211 -0.0139 -0.0121 -0.1403 0.0016 59 N3 2py 0.0171 -0.0078 0.0006 0.0123 -0.0199 -0.0047 -0.0022 0.0028 -0.0054 -0.0032 60 N3 2py 0.0291 0.0484 0.1500 -0.1098 0.0060 0.0718 0.0094 -0.0640 0.1198 0.0062 61 N45 1s -0.0008 0.0006 -0.0020 -0.0015 -0.0002 -0.0024 0.0007 0.0055 0.0100 -0.0117 62 N45 2px -0.0285 0.0133 0.0300 0.0167 -0.0329 -0.0255 0.0135 0.0485 0.0297 -0.0003 63 N45 2px 0.0930 -0.0703 0.0015 0.1138 0.0428 -0.0586 -0.0415 0.0648 -0.0779 -0.0013 64 N45 2py 0.0102 -0.0280 -0.0088 0.0154 -0.0309 -0.0541 0.0185 0.0891 0.0400 -0.0018 65 N45 2py -0.0354 0.0779 -0.0163 -0.0747 0.0669 0.0779 0.0388 0.0554 0.1141 0.0018 66 N45 2pz 0.0054 0.0358 -0.0060 -0.0223 0.0318 0.0406 -0.0173 -0.0704 -0.0408 0.0019 67 N45 2pz 0.0115 -0.1499 -0.0560 0.0045 0.2054 0.1318 -0.0203 -0.0241 0.1351 -0.0042 68 N6 2py -0.0203 -0.0046 -0.0084 0.0095 0.0212 -0.0025 -0.0018 0.0024 -0.0053 0.0001 69 N6 2py -0.0140 0.0481 -0.0465 -0.1749 -0.0188 0.0829 0.0539 -0.0279 0.1236 0.0013 Orbital 61 62 63 64 65 66 67 68 69 Energy 5.1285 5.1417 5.1439 5.1725 5.2315 5.5965 5.6351 40.3454 40.3763 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 -0.0012 0.0002 0.0004 0.0029 -0.0005 0.0032 0.6788 1.0419 2 FE1 2py -0.0005 -0.0116 0.0021 0.0035 0.0273 -0.0048 0.0308 0.4325 0.6677 3 FE1 2py 0.0020 0.0189 -0.0040 -0.0160 -0.0348 -0.0004 -0.0481 -0.2231 -0.3562 4 FE1 2py -0.0154 -0.0374 0.0150 0.2462 -0.1067 0.2521 0.1716 0.0205 0.2683 5 FE1 2py -0.0034 -0.0101 0.0055 0.0011 -0.0115 0.2167 -0.0692 0.0016 0.0716 6 FE1 3d2- 0.0027 -0.0017 0.0001 0.0102 -0.0085 0.0017 0.0079 -0.0008 -0.0007 7 FE1 3d2- -0.0015 0.0045 -0.0011 -0.0522 0.0569 0.0046 -0.0636 0.0101 0.0039 8 FE1 3d2- -0.0033 0.0052 -0.0063 -0.0363 -0.0123 -0.0839 0.3395 -0.0130 -0.0610 9 FE1 3d1- -0.0021 -0.0046 0.0010 0.0183 -0.0159 -0.0008 0.0102 -0.0033 0.0008 10 FE1 3d1- 0.0082 0.0071 -0.0029 -0.0849 0.0965 0.0225 -0.0853 0.0272 -0.0021 11 FE1 3d1- 0.0090 0.0225 -0.0043 -0.0986 0.0335 -0.4739 0.2428 -0.0002 -0.1076 12 FE1 4f3- 0.7104 -0.0468 -0.1083 0.0242 -0.0029 0.0024 -0.0032 0.0000 0.0000 13 FE1 4f2- 0.3287 -0.2011 0.0343 0.7490 -0.3852 0.0241 -0.0155 -0.0012 0.0005 14 FE1 4f1- -0.6061 0.0037 0.0289 0.4184 -0.2902 0.0191 0.0065 -0.0016 0.0007 15 FE2 2py 0.0010 0.0000 -0.0001 -0.0031 0.0005 0.0009 0.0031 1.0413 -0.6797 16 FE2 2py 0.0089 0.0001 -0.0005 -0.0252 0.0105 0.0097 0.0301 0.6653 -0.4368 17 FE2 2py -0.0130 -0.0018 0.0011 0.0359 -0.0173 -0.0078 -0.0483 -0.3480 0.2361 18 FE2 2py 0.0106 0.0338 -0.0165 -0.1476 -0.2283 -0.2260 0.2063 0.1269 -0.2373 19 FE2 2py 0.0109 -0.0035 -0.0038 0.0047 -0.0126 -0.2189 -0.0300 0.0303 -0.0649 20 FE2 3d2- -0.0002 -0.0018 -0.0014 -0.0049 -0.0139 -0.0003 0.0086 -0.0010 0.0003 21 FE2 3d2- 0.0026 0.0007 0.0014 0.0131 0.0752 -0.0143 -0.0633 0.0109 0.0005 22 FE2 3d2- -0.0046 0.0070 0.0067 0.0354 0.0127 0.1334 0.3249 -0.0365 0.0504 23 FE2 3d1- -0.0023 -0.0040 0.0013 0.0066 0.0242 -0.0025 -0.0106 0.0028 0.0021 24 FE2 3d1- -0.0003 0.0122 -0.0053 -0.0158 -0.1267 0.0353 0.0818 -0.0241 -0.0129 25 FE2 3d1- 0.0067 0.0222 -0.0054 -0.0648 -0.0784 -0.5058 -0.1674 0.0435 -0.0985 26 FE2 4f3- -0.0936 -0.0783 -0.9891 0.0453 0.0243 0.0029 0.0026 0.0000 0.0000 27 FE2 4f2- 0.0051 0.4364 0.0057 0.5033 0.7442 0.0313 0.0136 0.0011 0.0009 28 FE2 4f1- 0.1057 0.8721 -0.0896 -0.0749 -0.4583 -0.0192 0.0093 -0.0013 -0.0012 29 H23 1s -0.0052 0.0090 -0.0003 0.0068 -0.0182 0.0068 0.0818 -0.0347 -0.0073 30 H23 1s -0.0367 0.0578 -0.0068 0.0432 -0.1151 -0.0011 0.0333 -0.0760 -0.0161 31 O1 2py 0.0005 0.0093 -0.0116 0.0020 0.0009 0.0012 0.0153 0.0002 0.0000 32 O1 2py 0.0000 -0.0186 0.0228 -0.0127 0.0276 -0.0031 -0.0421 -0.0063 -0.0013 33 O1 2py 0.0052 0.0062 -0.0156 -0.0132 0.0533 -0.0153 -0.1820 -0.0289 -0.0061 34 O1 3d2- -0.0005 0.0044 -0.0049 0.0064 -0.0175 0.0003 0.0033 0.0035 0.0007 35 O1 3d1- 0.0010 0.0050 -0.0038 -0.0034 -0.0011 0.0058 -0.0003 0.0012 -0.0057 36 O23 1s 0.0038 -0.0220 -0.0017 0.1116 -0.3728 -0.0107 -0.1330 -0.0028 -0.0006 37 O23 1s 0.0150 -0.0529 -0.0018 0.2007 -0.6799 -0.0331 -0.4298 0.0964 0.0204 38 O23 2px 0.0211 -0.0197 -0.0167 -0.0184 0.0551 -0.0023 -0.0326 0.0204 0.0043 39 O23 2px -0.0495 0.0471 0.0313 0.0758 -0.2365 0.0099 0.1401 -0.0612 -0.0129 40 O23 2px 0.0022 0.0134 -0.0267 0.0094 -0.0279 0.0241 0.3632 -0.0282 -0.0061 41 O23 2py 0.0024 -0.0091 0.0122 -0.0317 0.0958 -0.0018 -0.0267 0.0357 0.0075 42 O23 2py -0.0159 0.0307 -0.0261 0.1135 -0.3523 0.0112 0.1600 -0.1185 -0.0250 43 O23 2py -0.0331 0.0460 0.0099 -0.0121 0.0592 0.0140 0.2640 -0.1068 -0.0225 44 O23 2pz -0.0109 -0.0047 -0.0024 -0.0625 -0.0173 -0.0217 0.0017 -0.0005 0.0022 45 O23 2pz 0.0161 -0.0123 0.0133 0.2519 0.0727 0.1234 -0.0096 -0.0136 0.0647 46 O23 2pz -0.0188 -0.0032 0.0149 0.0031 0.0098 0.1258 -0.0085 -0.0462 0.2190 47 O23 3d2- -0.0037 0.0004 0.0036 0.0187 -0.0621 0.0012 0.0168 -0.0076 -0.0016 48 O23 3d1- 0.0024 -0.0091 0.0085 0.0802 0.0232 0.0033 -0.0005 0.0018 -0.0085 49 O23 3d0 0.0033 -0.0078 0.0003 0.0090 -0.0331 0.0021 0.0275 -0.0061 -0.0013 50 O23 3d1+ -0.0091 -0.0111 -0.0015 0.0505 0.0151 -0.0043 0.0002 -0.0003 0.0017 51 O23 3d2+ -0.0065 0.0063 0.0072 -0.0047 0.0158 -0.0005 -0.0060 0.0085 0.0018 52 N12 1s -0.0080 0.0246 -0.0034 -0.0415 -0.0026 0.9750 -1.1423 -0.0066 -0.0027 53 N12 2px 0.0052 0.0011 -0.0007 -0.0050 0.0047 0.0525 -0.0537 0.0022 0.0052 54 N12 2px -0.0133 -0.0007 0.0051 0.0223 -0.0014 -0.0515 -0.0277 0.0121 0.0125 55 N12 2py -0.0014 0.0041 -0.0005 -0.0139 0.0074 0.0758 -0.0861 0.0058 0.0073 56 N12 2py 0.0049 -0.0045 -0.0002 0.0133 0.0157 0.0324 -0.0278 -0.0093 -0.0006 57 N12 2pz -0.0029 0.0045 -0.0001 -0.0084 0.0061 0.0695 -0.0639 0.0047 0.0061 58 N12 2pz 0.0044 -0.0146 0.0005 0.0550 -0.0187 0.0660 -0.0361 -0.0015 0.0344 59 N3 2py 0.0009 0.0007 -0.0004 -0.0025 -0.0004 -0.0077 0.0037 0.0010 -0.0009 60 N3 2py -0.0063 -0.0003 0.0004 -0.0126 0.0091 0.0610 0.0102 -0.0152 -0.0111 61 N45 1s -0.0133 0.0076 -0.0034 0.0416 0.0297 -1.1360 -0.9823 -0.0072 -0.0002 62 N45 2px -0.0015 -0.0027 -0.0046 0.0013 0.0066 -0.0600 -0.0452 0.0041 -0.0039 63 N45 2px 0.0021 0.0044 0.0145 -0.0176 -0.0149 0.0463 -0.0369 0.0161 -0.0064 64 N45 2py -0.0013 -0.0010 0.0035 0.0075 0.0139 -0.0851 -0.0714 0.0082 -0.0043 65 N45 2py 0.0016 0.0032 -0.0113 -0.0204 0.0038 -0.0455 -0.0306 -0.0088 -0.0032 66 N45 2pz 0.0014 -0.0034 0.0004 -0.0042 -0.0094 0.0782 0.0527 -0.0068 0.0037 67 N45 2pz -0.0025 -0.0027 -0.0003 0.0370 0.0433 0.0720 0.0257 -0.0124 0.0321 68 N6 2py -0.0004 0.0011 -0.0028 0.0028 0.0012 0.0084 0.0026 0.0005 0.0012 69 N6 2py 0.0008 0.0005 0.0113 0.0042 0.0148 -0.0599 0.0187 -0.0184 0.0040 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4643 2.5008 0.4541 0.7751 1.8273 3.7871 0.0621 0.0189 0.0625 0.0310 2px 2.2746 2.1663 0.0000 0.0000 1.5236 2.4086 0.6110 0.1593 0.5950 1.1739 2pz 2.2879 2.3780 0.0000 0.0000 1.6545 3.4624 1.2378 0.7727 1.2379 0.6305 3d0 1.0178 2.0080 0.0000 0.0000 0.0018 0.0038 0.0000 0.0000 0.0000 0.0000 3d1+ 1.4570 0.9101 0.0000 0.0000 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 3d2+ 1.6485 1.3637 0.0000 0.0000 0.0041 0.0034 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2389 2.0652 0.0000 0.0000 1.9024 3.1012 1.7866 0.7697 1.7541 -0.0150 3d2- 1.0463 1.4138 0.0000 0.0000 0.0002 0.0072 0.0000 0.0000 0.0000 0.0000 3d1- 1.1102 0.8406 0.0000 0.0000 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5458 15.6479 0.4541 0.7751 6.9142 12.7750 3.6974 1.7206 3.6495 1.8204 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.77509596 0.00000000 -0.96718677 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.77396213 0.00000000 -0.96718677 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.45930547 0.00000000 3.59722998 -221.38417285 0.00000000 -461.86426451 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.41317648 0.00000000 3.59722998 -37.34640126 0.00000000 -5.06646614 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.16491321 0.00000000 5.39584497 120.77761214 0.00000000 -239.94252535 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.20674277 0.00000000 5.39584497 -15.60657995 0.00000000 32.81332272 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.03416654 0.00000000 0.00000000 0.18165679 0.96583346 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.3018 0.2304 0.0011 0.1077 0.0037 -0.0135 0.0003 0.0188 0.0000 0.0000 2px 0.1962 0.0246 0.0000 0.0000 -0.0256 1.6142 -0.0024 0.1787 -0.0004 0.0064 2pz 0.0224 0.0757 0.0000 0.0000 0.0118 0.0170 0.0124 0.7643 -0.0023 -0.0019 3d0 0.9670 0.0054 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6464 0.0162 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4046 0.0065 0.0000 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.1243 -0.0106 0.0000 0.0000 0.0096 0.5374 0.0351 0.7844 0.0050 0.0003 3d2- 0.9941 0.0005 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 3d1- 0.9338 -0.0031 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.5906 0.3456 0.0011 0.1077 -0.0003 2.1567 0.0454 1.7461 0.0023 0.0048 Total electronic charge= 9.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4633 2.5011 0.4542 0.7755 1.8273 3.7872 0.0621 0.0189 0.0625 0.0310 2px 2.2735 2.1672 0.0000 0.0000 1.5238 2.3907 0.6113 0.1592 0.5950 1.1738 2pz 2.2858 2.3770 0.0000 0.0000 1.6552 3.4633 1.2385 0.7724 1.2379 0.6306 3d0 2.0146 2.0099 0.0000 0.0000 0.0018 0.0039 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0878 0.9095 0.0000 0.0000 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0423 1.3627 0.0000 0.0000 0.0042 0.0033 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2389 2.0652 0.0000 0.0000 1.9024 3.0995 1.7855 0.7697 1.7541 -0.0150 3d2- 1.0463 1.4138 0.0000 0.0000 0.0002 0.0072 0.0000 0.0000 0.0000 0.0000 3d1- 1.1102 0.8406 0.0000 0.0000 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5630 15.6483 0.4542 0.7755 6.9152 12.7564 3.6974 1.7202 3.6495 1.8203 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.73470554 0.00000000 -1.01388132 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.73357170 0.00000000 -1.01388132 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.11675752 0.00000000 3.78759071 -221.15473917 0.00000000 -462.48988758 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.07062853 0.00000000 3.78759071 -37.11696758 0.00000000 -5.69208921 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.70555585 0.00000000 5.68138607 121.14858338 0.00000000 -240.85413923 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.66610013 0.00000000 5.68138607 -15.23560871 0.00000000 31.90170884 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.96583346 0.00000000 0.00000000 -0.18165679 0.03416654 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.3027 0.2300 0.0013 0.1070 0.0037 -0.0138 0.0003 0.0188 0.0000 0.0000 2px 0.1976 0.0236 0.0000 0.0000 -0.0256 1.6284 -0.0030 0.1786 -0.0004 0.0065 2pz 0.0246 0.0768 0.0000 0.0000 0.0118 0.0161 0.0121 0.7651 -0.0023 -0.0019 3d0 0.0314 0.0037 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 0.9921 0.0166 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9733 0.0074 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.1243 -0.0106 0.0000 0.0000 0.0096 0.5409 0.0366 0.7844 0.0050 0.0003 3d2- 0.9941 0.0005 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 3d1- 0.9338 -0.0031 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.5740 0.3449 0.0013 0.1070 -0.0003 2.1732 0.0459 1.7469 0.0023 0.0048 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.77 0.00 - Input processing : 0.75 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 13041.50 0.97 - transformation section : 12889.72 0.96 . AO=>MO integral transformation : 4565.71 0.34 . Fock-matrix generation : 4934.68 0.37 - CI optimization : 3.48 0.00 . construct Hdiag : 0.05 0.00 . construct Hsel : 0.14 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 1.15 0.00 - orbital optimization : 148.16 0.01 3) Output section : 448.61 0.03 - Create/update the file RELAX : 442.38 0.03 - Create/update the file COMFILE : 0.02 0.00 - Create/update the file JOBIPH : 6.21 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 13490.88 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 25.00 9835.55 28.00 11015.81 15 JOBIPH 1119.98 84.00 995.17 412.00 7599.02 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 957.09 503.00 11741.91 110.00 2567.81 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 105897.0027109392.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 106555.0027135049.16 571.00 21477.38 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Thu Dec 19 14:45:46 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link JOBMIX /work1/yannick/Fe92/molcas/Fe92.JobMix Making symbolic link PT2ORB /work1/yannick/Fe92/molcas/Fe92.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe92/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe92/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe92/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe92/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe92/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe92/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe92/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe92/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe92/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe92/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe92/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe92/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe92/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe92/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe92/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe92/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe92/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe92/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe92/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe92/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe92/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe92/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe92/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe92/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe92/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe92/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe92/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe92/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe92/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe92/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe92/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe92/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe92/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe92/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe92/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe92/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe92/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe92/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe92/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe92/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Thu Dec 19 14:45:46 CET 2002 Input File: yannick.temp_interpret.24752 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Thu Dec 19 2002 at 14:45:47 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Dec 18 16:20:42 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Number of configuration state fnc. 6 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33552986 Approximate needs (provisional guess only): Needed for POLY3: 338400 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6338 -4.6190 -3.0839 -3.0671 -3.0617 -3.0552 -1.7149 -1.5556 -1.1166 -0.9805 1 FE1 1s 0.4304 -0.0087 -0.0006 0.0052 0.0003 -0.0002 0.0146 -0.0111 0.0299 0.0298 2 FE1 1s 0.7574 -0.0153 -0.0008 0.0117 0.0018 -0.0002 0.0307 -0.0230 0.0636 0.0619 3 FE1 1s 0.5169 -0.0102 -0.0025 0.0022 -0.0035 -0.0011 0.0209 -0.0180 0.0477 0.0588 4 FE1 1s 0.0254 0.0004 0.0079 -0.0056 0.0046 0.0040 -0.0652 0.0411 -0.0551 -0.0970 5 FE1 1s -0.0169 -0.0010 -0.0064 -0.0021 0.0162 0.0002 0.0131 0.0093 0.0513 0.0047 6 FE1 1s 0.0000 -0.0001 0.0009 0.0000 0.0017 0.0004 0.0008 -0.0003 -0.0012 0.0087 7 FE1 2px -0.0008 0.0000 -0.0368 0.1029 0.0170 -0.0015 -0.0025 -0.0038 -0.0028 -0.0030 8 FE1 2px -0.0051 0.0001 -0.2430 0.6808 0.1125 -0.0101 -0.0170 -0.0267 -0.0195 -0.0215 9 FE1 2px -0.0048 0.0001 -0.1322 0.3703 0.0612 -0.0052 -0.0058 -0.0093 -0.0094 -0.0060 10 FE1 2px -0.0002 -0.0002 -0.0008 0.0078 0.0022 -0.0027 0.0088 0.0187 0.0110 0.0234 11 FE1 2px 0.0000 -0.0005 0.0005 0.0006 0.0005 -0.0009 0.0021 -0.0017 0.0000 -0.0095 12 FE1 2pz -0.0002 0.0000 0.1031 0.0334 0.0202 0.0029 -0.0041 0.0028 -0.0072 -0.0020 13 FE1 2pz -0.0011 -0.0002 0.6819 0.2210 0.1338 0.0193 -0.0285 0.0195 -0.0507 -0.0144 14 FE1 2pz 0.0001 0.0000 0.3744 0.1210 0.0737 0.0106 -0.0111 0.0084 -0.0216 -0.0035 15 FE1 2pz -0.0050 0.0019 0.0002 0.0055 -0.0053 -0.0031 0.0188 -0.0197 0.0089 0.0005 16 FE1 2pz 0.0033 -0.0003 -0.0012 -0.0002 -0.0035 -0.0002 -0.0066 -0.0020 -0.0167 -0.0275 17 FE1 3d0 0.0008 0.0000 -0.0026 0.0017 0.0001 -0.0001 -0.0020 0.0017 -0.0167 0.0160 18 FE1 3d0 0.0020 -0.0003 -0.0004 0.0003 0.0038 0.0012 -0.0015 0.0019 -0.0094 0.0077 19 FE1 3d0 0.0034 0.0002 0.0070 -0.0007 -0.0003 0.0011 -0.0081 0.0011 0.0041 0.0105 20 FE1 3d1+ -0.0007 0.0000 -0.0064 -0.0010 -0.0010 -0.0002 -0.0080 -0.0129 -0.0170 -0.0162 21 FE1 3d1+ 0.0013 -0.0001 -0.0038 0.0002 -0.0003 -0.0006 -0.0061 -0.0111 -0.0078 -0.0132 22 FE1 3d1+ -0.0002 0.0011 0.0008 0.0001 -0.0010 0.0021 0.0000 -0.0002 -0.0073 -0.0104 23 FE1 3d2+ 0.0002 0.0000 0.0036 -0.0053 -0.0007 0.0001 0.0050 0.0087 0.0077 0.0162 24 FE1 3d2+ 0.0007 -0.0003 0.0021 -0.0030 -0.0002 0.0002 0.0031 0.0058 0.0025 0.0096 25 FE1 3d2+ -0.0003 0.0014 -0.0007 0.0023 -0.0007 0.0005 -0.0041 0.0027 0.0073 0.0129 26 FE1 4f0 -0.0001 0.0000 0.0014 0.0009 0.0002 0.0000 -0.0004 0.0002 -0.0001 -0.0011 27 FE1 4f1+ -0.0001 0.0000 -0.0015 -0.0015 -0.0005 0.0000 0.0004 0.0005 0.0008 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0002 0.0003 0.0001 0.0000 -0.0004 -0.0007 -0.0004 -0.0004 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0012 0.0003 0.0000 -0.0005 0.0003 -0.0004 -0.0011 30 FE2 1s 0.0085 0.4320 0.0011 0.0012 -0.0043 0.0014 0.0145 -0.0109 0.0283 -0.0331 31 FE2 1s 0.0149 0.7639 0.0017 0.0024 -0.0098 0.0030 0.0309 -0.0226 0.0606 -0.0690 32 FE2 1s 0.0104 0.5117 0.0034 0.0011 -0.0010 0.0009 0.0192 -0.0176 0.0444 -0.0635 33 FE2 1s -0.0016 0.0239 -0.0088 -0.0014 0.0032 -0.0031 -0.0544 0.0370 -0.0413 0.0948 34 FE2 1s 0.0095 -0.0075 0.0058 0.0026 -0.0165 -0.0004 0.0000 -0.0129 -0.0196 -0.0089 35 FE2 1s 0.0006 0.0010 -0.0005 0.0003 -0.0026 -0.0004 -0.0003 -0.0011 -0.0051 -0.0046 36 FE2 2px 0.0000 -0.0004 0.0005 0.0064 -0.0285 0.1071 -0.0024 -0.0039 -0.0027 0.0036 37 FE2 2px 0.0000 -0.0023 0.0032 0.0422 -0.1887 0.7102 -0.0169 -0.0271 -0.0190 0.0255 38 FE2 2px -0.0001 -0.0023 0.0019 0.0226 -0.1012 0.3787 -0.0052 -0.0092 -0.0094 0.0104 39 FE2 2px 0.0000 -0.0004 -0.0001 -0.0003 -0.0032 0.0135 0.0032 0.0190 0.0082 -0.0263 40 FE2 2px 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0007 -0.0009 -0.0016 0.0050 -0.0084 41 FE2 2pz 0.0000 0.0007 -0.0136 -0.0216 0.1038 0.0290 0.0042 -0.0029 0.0071 -0.0020 42 FE2 2pz 0.0003 0.0045 -0.0902 -0.1430 0.6877 0.1924 0.0294 -0.0201 0.0505 -0.0139 43 FE2 2pz 0.0000 0.0028 -0.0487 -0.0770 0.3704 0.1031 0.0109 -0.0081 0.0203 -0.0006 44 FE2 2pz -0.0027 0.0049 -0.0084 -0.0014 0.0044 -0.0002 -0.0118 0.0138 -0.0097 -0.0078 45 FE2 2pz 0.0024 -0.0008 0.0014 0.0013 -0.0058 -0.0008 0.0012 -0.0027 0.0024 -0.0286 46 FE2 3d0 0.0001 0.0002 -0.0009 -0.0010 0.0040 0.0021 -0.0039 0.0048 -0.0903 -0.1383 47 FE2 3d0 -0.0003 0.0015 -0.0035 -0.0009 -0.0002 0.0009 -0.0030 0.0026 -0.0360 -0.0465 48 FE2 3d0 -0.0021 -0.0039 -0.0028 -0.0006 0.0034 -0.0046 0.0049 -0.0021 0.0199 -0.0468 49 FE2 3d1+ 0.0000 -0.0008 0.0003 0.0006 -0.0028 0.0019 0.0072 0.0150 0.0296 0.0028 50 FE2 3d1+ 0.0000 -0.0001 0.0001 0.0006 -0.0018 0.0016 0.0062 0.0124 0.0138 -0.0056 51 FE2 3d1+ -0.0002 0.0007 0.0001 -0.0003 -0.0008 0.0024 -0.0050 0.0016 -0.0019 -0.0009 52 FE2 3d2+ -0.0001 -0.0005 0.0001 0.0000 -0.0001 -0.0019 0.0036 0.0069 -0.0120 -0.0436 53 FE2 3d2+ 0.0000 -0.0001 0.0001 0.0001 0.0001 -0.0008 0.0026 0.0061 -0.0036 -0.0193 54 FE2 3d2+ 0.0003 0.0000 -0.0008 0.0006 -0.0005 0.0025 -0.0013 0.0019 0.0095 -0.0018 55 FE2 4f0 0.0000 0.0001 -0.0012 -0.0016 0.0076 0.0026 0.0006 -0.0004 0.0001 -0.0015 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0002 0.0010 -0.0042 0.0003 0.0006 0.0008 0.0003 57 FE2 4f2+ 0.0000 -0.0001 -0.0001 -0.0007 0.0031 -0.0111 0.0006 0.0010 0.0005 -0.0008 58 FE2 4f3+ 0.0000 0.0000 0.0011 0.0017 -0.0083 -0.0030 -0.0006 0.0005 -0.0005 0.0011 59 H1 1s 0.0000 0.0002 -0.0001 0.0000 -0.0002 -0.0001 -0.0037 0.1121 0.0325 -0.0009 60 H1 1s -0.0009 -0.0012 -0.0004 0.0000 -0.0003 -0.0015 0.0057 0.0092 0.0111 -0.0054 61 H23 1s 0.0003 0.0003 -0.0003 -0.0002 -0.0003 0.0001 -0.1506 -0.0134 0.2831 -0.0144 62 H23 1s -0.0013 -0.0013 -0.0011 0.0004 -0.0011 0.0014 0.0184 -0.0023 0.0282 0.0125 63 O1 1s -0.0006 -0.0009 0.0033 -0.0017 -0.0019 -0.0051 0.0179 -0.4380 -0.0179 -0.0003 64 O1 1s -0.0004 -0.0012 -0.0044 0.0028 0.0007 0.0006 -0.0192 0.5172 0.0169 -0.0033 65 O1 2px -0.0007 -0.0005 0.0033 -0.0015 -0.0018 -0.0038 0.0031 0.0312 0.0667 -0.0022 66 O1 2px 0.0002 0.0002 0.0041 -0.0016 -0.0003 -0.0003 0.0010 0.0072 0.0521 -0.0044 67 O1 2px 0.0019 0.0015 0.0002 -0.0021 0.0017 -0.0008 -0.0110 0.0212 -0.0052 0.0019 68 O1 2pz 0.0005 -0.0006 -0.0023 0.0024 -0.0011 -0.0040 0.0003 0.0017 -0.0002 -0.0375 69 O1 2pz -0.0003 0.0008 -0.0030 0.0025 -0.0005 -0.0007 -0.0007 0.0025 -0.0002 -0.0284 70 O1 2pz 0.0026 0.0003 0.0034 -0.0013 -0.0033 0.0026 -0.0022 -0.0027 -0.0049 0.0254 71 O1 3d0 0.0001 0.0001 0.0001 0.0006 -0.0002 0.0003 0.0004 -0.0060 -0.0009 0.0000 72 O1 3d1+ -0.0003 0.0003 0.0014 -0.0010 0.0005 0.0011 0.0000 -0.0001 0.0001 0.0016 73 O1 3d2+ 0.0002 0.0002 -0.0011 0.0002 0.0005 0.0005 -0.0009 0.0170 0.0013 -0.0002 74 O23 1s -0.0009 -0.0017 0.0047 0.0068 -0.0065 0.0027 0.6535 0.0366 0.0510 0.0014 75 O23 1s -0.0017 -0.0020 -0.0031 -0.0036 0.0006 -0.0007 -0.7367 -0.0494 -0.0803 0.0096 76 O23 2px 0.0005 0.0006 -0.0024 -0.0021 0.0026 -0.0003 0.0227 0.0120 -0.3506 0.0408 77 O23 2px -0.0002 -0.0003 -0.0030 0.0003 0.0000 0.0023 0.0057 0.0030 -0.2759 0.0351 78 O23 2px -0.0020 0.0006 -0.0002 0.0007 -0.0018 0.0002 0.0262 0.0020 -0.0315 0.0313 79 O23 2py 0.0007 0.0009 -0.0038 -0.0057 0.0046 -0.0021 0.0407 0.0138 -0.6406 0.0180 80 O23 2py -0.0007 -0.0002 -0.0030 -0.0042 0.0003 -0.0006 0.0084 0.0052 -0.5081 0.0230 81 O23 2py -0.0036 -0.0032 0.0006 0.0008 -0.0013 0.0000 0.0516 -0.0028 -0.0605 0.0096 82 O23 2pz 0.0008 -0.0013 -0.0017 -0.0028 -0.0066 0.0021 0.0010 -0.0006 -0.0153 -0.8156 83 O23 2pz -0.0009 0.0014 -0.0012 -0.0020 -0.0019 0.0006 0.0033 0.0003 -0.0126 -0.6095 84 O23 2pz 0.0041 0.0032 0.0071 0.0028 -0.0063 -0.0006 -0.0070 -0.0045 -0.0259 0.0339 85 O23 3d2- 0.0004 0.0003 -0.0015 -0.0008 0.0009 0.0004 -0.0232 -0.0009 0.0167 -0.0006 86 O23 3d1- 0.0005 -0.0005 -0.0008 -0.0015 -0.0021 0.0008 -0.0004 -0.0001 0.0014 -0.0025 87 O23 3d0 0.0002 0.0001 0.0008 -0.0002 -0.0004 -0.0005 0.0072 0.0005 -0.0148 0.0023 88 O23 3d1+ 0.0003 -0.0003 -0.0008 -0.0001 -0.0009 -0.0004 -0.0002 -0.0001 0.0008 -0.0019 89 O23 3d2+ -0.0002 -0.0002 0.0005 0.0015 -0.0006 0.0008 0.0152 0.0015 -0.0083 0.0005 90 N12 1s 0.0014 0.0000 0.0010 0.0016 0.0006 0.0000 -0.0012 0.0008 -0.0050 -0.0167 91 N12 2px 0.0002 0.0000 -0.0009 -0.0011 -0.0004 0.0000 0.0017 -0.0011 0.0113 0.0409 92 N12 2px -0.0001 -0.0002 -0.0004 -0.0029 -0.0005 -0.0009 -0.0013 -0.0072 0.0073 0.0377 93 N12 2py 0.0003 0.0000 -0.0015 -0.0021 -0.0007 -0.0001 0.0019 -0.0028 0.0191 0.0681 94 N12 2py -0.0001 0.0010 -0.0006 -0.0015 -0.0014 0.0005 -0.0024 -0.0018 0.0152 0.0640 95 N12 2pz 0.0003 0.0000 -0.0011 -0.0017 -0.0005 0.0000 0.0018 -0.0026 0.0162 0.0575 96 N12 2pz -0.0010 -0.0003 -0.0035 -0.0021 -0.0008 -0.0004 0.0023 -0.0005 0.0118 0.0604 97 N3 1s 0.0006 0.0000 0.0008 -0.0007 0.0000 0.0001 -0.0001 0.0005 -0.0009 -0.0021 98 N3 2px -0.0001 0.0000 0.0010 -0.0007 0.0000 0.0000 -0.0006 0.0005 -0.0019 -0.0066 99 N3 2px -0.0015 0.0000 -0.0019 0.0003 0.0000 -0.0002 0.0006 -0.0008 0.0016 0.0010 100 N3 2pz 0.0002 0.0000 -0.0007 0.0006 0.0001 0.0000 0.0011 -0.0006 0.0027 0.0104 101 N3 2pz -0.0016 0.0000 -0.0026 0.0018 -0.0002 0.0002 0.0027 -0.0004 0.0001 0.0119 102 N45 1s 0.0000 0.0016 0.0000 0.0004 -0.0020 0.0008 -0.0013 0.0009 -0.0042 0.0167 103 N45 2px 0.0000 0.0001 -0.0002 -0.0003 0.0016 -0.0004 0.0016 -0.0013 0.0094 -0.0403 104 N45 2px -0.0003 -0.0017 -0.0003 -0.0015 0.0036 -0.0029 -0.0013 -0.0071 0.0053 -0.0320 105 N45 2py 0.0000 0.0001 -0.0003 -0.0006 0.0029 -0.0010 0.0022 -0.0030 0.0163 -0.0649 106 N45 2py -0.0002 -0.0025 -0.0012 -0.0008 0.0045 -0.0010 0.0019 -0.0024 0.0171 -0.0654 107 N45 2pz 0.0000 0.0001 0.0002 0.0005 -0.0024 0.0010 -0.0022 0.0028 -0.0125 0.0580 108 N45 2pz 0.0002 -0.0019 0.0007 0.0004 -0.0019 -0.0021 0.0038 -0.0028 -0.0058 0.0398 109 N6 1s 0.0000 0.0008 0.0000 0.0001 -0.0005 -0.0014 -0.0003 0.0007 -0.0022 0.0101 110 N6 2px 0.0000 0.0000 0.0001 0.0002 -0.0009 -0.0024 -0.0014 0.0014 -0.0095 0.0478 111 N6 2px 0.0002 0.0011 0.0003 0.0003 -0.0013 -0.0018 -0.0023 -0.0003 -0.0100 0.0503 112 N6 2pz 0.0000 0.0000 0.0001 0.0001 -0.0006 -0.0017 -0.0014 0.0010 -0.0067 0.0367 113 N6 2pz 0.0000 -0.0004 0.0003 0.0001 -0.0007 -0.0018 -0.0012 -0.0008 -0.0052 0.0310 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9443 -0.8647 -0.8569 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-0.3437 0.0770 -0.0008 0.0026 71 O1 3d0 0.0096 -0.0024 -0.0048 -0.0015 -0.0003 -0.0007 -0.0010 0.0003 0.0011 -0.0017 72 O1 3d1+ 0.0002 -0.0005 -0.0008 0.0031 -0.0018 -0.0019 -0.0027 0.0026 -0.0011 0.0000 73 O1 3d2+ -0.0126 0.0014 0.0051 0.0013 0.0009 -0.0005 0.0009 -0.0010 -0.0004 0.0005 74 O23 1s 0.0440 -0.0219 -0.0037 0.0091 0.0403 0.0080 0.0018 0.0587 -0.0068 -0.0086 75 O23 1s -0.0778 0.0591 -0.0085 0.0071 -0.0665 0.0498 0.0076 -0.0607 -0.0334 0.0379 76 O23 2px -0.0431 0.1016 0.0045 -0.0047 -0.0288 -0.0267 -0.0004 0.0031 0.2945 -0.0069 77 O23 2px -0.0463 0.0779 -0.0069 0.0087 -0.0100 0.0082 0.0046 0.0077 0.1778 -0.0032 78 O23 2px -0.0335 -0.0105 -0.0242 0.0823 -0.0473 0.2362 0.0628 0.1596 -0.1154 -0.0066 79 O23 2py -0.1479 0.0469 -0.0407 -0.0075 -0.0576 0.0323 -0.0085 -0.0656 -0.1684 0.0268 80 O23 2py -0.1264 0.0558 -0.0479 0.0003 -0.0197 0.0354 0.0009 -0.0561 -0.1491 0.0307 81 O23 2py -0.0338 0.0274 -0.0234 -0.0130 0.0560 -0.0348 0.0025 -0.0666 -0.0007 0.0043 82 O23 2pz -0.0268 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-0.0331 0.0040 -0.0131 -0.0026 -0.0005 0.0070 0.0095 0.0273 15 FE1 2pz 0.0587 0.0457 0.2401 -0.0990 0.1639 0.1237 0.0013 -0.1704 -0.0925 -0.2086 16 FE1 2pz 0.0260 0.0582 0.0271 1.3694 -0.5849 -0.9493 0.1149 0.5840 -1.6933 0.2174 17 FE1 3d0 -0.8289 0.0061 0.0078 -0.0172 0.0176 0.0183 -0.0047 -0.0337 0.0184 -0.0130 18 FE1 3d0 -0.3136 -0.0011 -0.0021 0.0046 0.0070 0.0143 -0.0022 -0.0113 0.0015 -0.0077 19 FE1 3d0 -0.0417 0.0028 -0.0090 0.2024 -0.0512 0.0125 0.0238 0.1145 -0.0870 0.0202 20 FE1 3d1+ 0.1016 -0.1431 0.0073 0.0174 -0.0155 -0.0208 -0.0246 0.0099 -0.0217 0.0117 21 FE1 3d1+ 0.0291 -0.0601 0.0006 0.0041 -0.0165 0.0007 -0.0093 0.0148 0.0002 -0.0083 22 FE1 3d1+ -0.0319 -0.0407 -0.0732 0.0207 0.1081 0.0662 -0.3203 0.0441 0.0029 -0.1697 23 FE1 3d2+ -0.0715 0.1620 0.0020 -0.0029 0.0056 0.0036 0.0012 0.0133 0.0076 -0.0204 24 FE1 3d2+ -0.0177 0.0552 0.0000 -0.0025 0.0059 -0.0053 -0.0067 -0.0142 -0.0013 0.0113 25 FE1 3d2+ 0.0059 0.0226 -0.0081 0.0103 -0.0488 0.0728 0.1567 0.3705 0.0834 -0.3763 26 FE1 4f0 0.0006 -0.0005 0.0008 0.0001 0.0003 -0.0001 -0.0001 -0.0002 -0.0006 -0.0006 27 FE1 4f1+ 0.0021 0.0002 0.0001 0.0001 0.0001 -0.0001 0.0000 -0.0007 -0.0001 0.0004 28 FE1 4f2+ -0.0002 0.0018 0.0003 -0.0001 -0.0002 0.0001 0.0007 -0.0001 0.0001 0.0001 29 FE1 4f3+ -0.0001 -0.0005 0.0008 0.0000 0.0000 -0.0005 0.0000 0.0001 -0.0003 -0.0002 30 FE2 1s 0.0009 0.0004 0.0205 0.0119 0.0057 -0.0087 -0.0004 -0.0122 -0.0092 -0.0126 31 FE2 1s 0.0038 0.0018 0.0458 0.0266 0.0145 -0.0148 -0.0014 -0.0269 -0.0193 -0.0296 32 FE2 1s -0.0074 -0.0024 0.0402 0.0248 0.0049 -0.0349 0.0014 -0.0278 -0.0249 -0.0209 33 FE2 1s 0.0230 0.0104 -0.2506 -0.1753 -0.0836 -0.0305 -0.0769 0.2277 0.4084 0.1459 34 FE2 1s -0.0023 0.0345 -0.3344 2.6617 -0.4821 -0.5094 0.3116 1.0869 -2.2572 0.6660 35 FE2 1s 0.0144 0.0213 -0.0736 -0.5538 -0.2312 -0.0159 -0.0560 0.5237 -3.8705 -0.2890 36 FE2 2px -0.0002 -0.0011 -0.0022 -0.0005 0.0022 -0.0013 0.0019 0.0006 0.0004 0.0001 37 FE2 2px -0.0016 -0.0079 -0.0161 -0.0033 0.0159 -0.0092 0.0138 0.0040 0.0030 0.0008 38 FE2 2px -0.0004 0.0015 -0.0037 -0.0023 -0.0058 0.0017 0.0053 0.0095 0.0051 -0.0003 39 FE2 2px 0.0001 -0.0143 -0.0094 0.0363 0.1951 -0.0782 -0.0486 -0.2518 -0.1345 0.1236 40 FE2 2px 0.0077 -0.0069 0.0829 0.0510 -0.6146 0.4645 -1.9753 -0.0690 0.0688 0.0332 41 FE2 2pz 0.0014 0.0002 0.0033 -0.0016 -0.0004 -0.0025 -0.0004 -0.0011 -0.0002 -0.0020 42 FE2 2pz 0.0100 0.0012 0.0238 -0.0116 -0.0027 -0.0178 -0.0028 -0.0079 -0.0010 -0.0148 43 FE2 2pz 0.0000 0.0004 0.0225 0.0218 0.0095 0.0103 -0.0013 -0.0099 -0.0226 -0.0264 44 FE2 2pz 0.0388 0.0152 -0.1313 -0.2726 -0.0930 -0.2698 -0.0133 0.0752 0.3262 0.2776 45 FE2 2pz 0.0144 0.0173 -0.1735 1.4633 0.0539 1.0874 0.3251 0.1933 -2.3982 -0.2995 46 FE2 3d0 0.0628 -0.0004 0.0093 0.0171 0.0074 0.0175 0.0080 -0.0015 -0.0355 -0.0139 47 FE2 3d0 0.0306 0.0042 0.0068 -0.0069 0.0098 0.0094 0.0020 0.0078 -0.0068 -0.0158 48 FE2 3d0 0.0148 -0.0031 -0.0037 -0.1850 0.0146 0.1075 0.0116 -0.1936 0.0959 0.2094 49 FE2 3d1+ 0.0032 -0.0709 0.0223 -0.0011 -0.0097 -0.0149 0.0717 -0.0893 -0.0327 0.1239 50 FE2 3d1+ 0.0017 -0.0224 0.0146 -0.0002 0.0073 -0.0201 0.0598 -0.0755 -0.0277 0.0949 51 FE2 3d1+ -0.0076 -0.0082 0.0168 -0.0054 -0.0757 0.0712 -0.3793 -0.0927 0.0036 0.0611 52 FE2 3d2+ 0.0036 0.0975 0.0313 -0.0039 -0.0086 -0.0145 0.0676 -0.0514 -0.0210 0.0663 53 FE2 3d2+ 0.0005 0.0326 0.0149 -0.0071 -0.0003 -0.0153 0.0506 -0.0493 -0.0151 0.0651 54 FE2 3d2+ 0.0176 0.0436 0.0327 0.0545 -0.0605 0.0765 -0.1945 0.2306 0.0356 -0.3009 55 FE2 4f0 -0.0008 0.0001 -0.0005 -0.0001 -0.0001 0.0005 0.0001 0.0003 -0.0003 0.0007 56 FE2 4f1+ 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0002 -0.0009 -0.0003 0.0012 57 FE2 4f2+ 0.0000 -0.0009 -0.0001 -0.0001 0.0001 -0.0001 0.0005 0.0002 0.0000 -0.0001 58 FE2 4f3+ 0.0002 -0.0001 0.0003 0.0002 0.0000 -0.0005 -0.0002 0.0000 0.0003 -0.0003 59 H1 1s -0.0156 0.0159 -0.0183 -0.0056 -0.0092 0.0214 0.0103 -0.0047 0.0032 0.0556 60 H1 1s -0.0120 -0.0102 0.0391 -0.0064 -0.0018 0.0261 -0.0198 0.0664 0.0360 -0.2127 61 H23 1s -0.0201 -0.0136 -0.1349 -0.0156 0.0135 0.0537 -0.0075 0.0935 0.0534 0.0167 62 H23 1s 0.0095 0.0300 -0.1995 0.0181 0.1327 0.0337 -0.0116 -0.0568 -0.0279 0.0204 63 O1 1s -0.0114 0.0175 -0.0277 -0.0159 -0.0432 0.0480 0.0144 -0.0076 0.0042 0.0760 64 O1 1s 0.0267 -0.0547 0.0602 0.0527 0.1985 -0.1997 -0.0188 -0.0567 -0.0460 -0.2024 65 O1 2px -0.0260 0.0342 -0.0164 0.0106 0.0532 -0.0267 -0.0005 0.0416 0.0077 -0.0760 66 O1 2px -0.0366 0.0390 -0.0438 0.0074 0.0708 -0.0864 0.0054 0.0310 0.0109 -0.0438 67 O1 2px -0.0088 0.0262 -0.1565 -0.0170 0.1120 -0.1981 0.1752 -0.5118 -0.1372 1.2146 68 O1 2pz -0.0239 -0.0133 0.0071 -0.0228 0.0039 0.0046 -0.0454 -0.0131 -0.0143 0.0090 69 O1 2pz -0.0194 -0.0188 0.0074 -0.0338 0.0089 0.0239 -0.0594 -0.0080 -0.0182 -0.0043 70 O1 2pz -0.0089 0.0106 -0.0156 0.3707 -0.0808 -0.1279 -0.4110 -0.0357 -0.2053 0.0415 71 O1 3d0 0.0013 -0.0013 0.0020 -0.0003 -0.0037 0.0000 -0.0003 -0.0006 -0.0001 0.0012 72 O1 3d1+ -0.0005 0.0003 0.0003 0.0015 -0.0006 -0.0006 0.0027 -0.0006 -0.0007 0.0012 73 O1 3d2+ -0.0016 0.0003 -0.0006 0.0008 0.0036 -0.0028 0.0002 0.0004 0.0005 -0.0004 74 O23 1s 0.0011 -0.0103 -0.2216 -0.0220 0.0120 0.0610 -0.0014 0.0913 0.0417 0.0353 75 O23 1s 0.0202 0.0495 0.7574 0.0826 -0.1180 -0.1983 -0.0147 -0.2518 -0.1494 -0.2466 76 O23 2px 0.0140 0.7808 -0.1397 -0.0081 0.0830 -0.0342 0.0152 -0.0448 0.0075 0.0540 77 O23 2px 0.0223 0.5544 -0.1297 -0.0055 0.0983 0.0016 0.0144 -0.0830 -0.0014 0.0856 78 O23 2px 0.0398 0.1083 0.3712 0.2039 0.3308 -0.0491 0.1283 0.0873 -0.3981 -0.8605 79 O23 2py 0.0225 -0.4028 -0.0775 -0.0209 -0.0043 0.0451 0.0069 0.1079 0.0536 -0.0953 80 O23 2py 0.0301 -0.2691 -0.0846 -0.0103 0.0870 0.0835 0.0140 0.1092 0.0324 -0.1735 81 O23 2py 0.0081 -0.0370 0.4865 0.0822 0.2703 -0.2339 0.0826 -1.5394 -0.7020 0.6946 82 O23 2pz -0.0813 0.0245 0.0496 -0.0763 0.0214 0.0268 0.0574 0.0209 -0.0020 -0.0242 83 O23 2pz -0.0673 0.0287 0.0749 -0.1068 0.0243 0.0465 0.0789 0.0343 -0.0104 -0.0314 84 O23 2pz -0.0818 -0.0556 -0.2035 0.7013 -0.0907 -0.4344 0.2819 0.2462 -0.0902 -0.1840 85 O23 3d2- -0.0032 -0.0045 -0.0012 0.0005 -0.0023 0.0002 -0.0018 0.0024 0.0021 0.0037 86 O23 3d1- 0.0023 0.0002 -0.0003 -0.0022 -0.0005 -0.0007 0.0011 0.0010 -0.0012 0.0018 87 O23 3d0 0.0039 0.0009 -0.0034 0.0007 0.0004 -0.0062 0.0003 0.0003 -0.0015 -0.0021 88 O23 3d1+ 0.0013 0.0001 0.0020 -0.0022 0.0001 -0.0004 0.0050 0.0003 -0.0008 0.0027 89 O23 3d2+ 0.0021 -0.0050 0.0058 -0.0007 -0.0008 0.0004 0.0015 -0.0078 -0.0024 0.0038 90 N12 1s 0.0001 -0.0037 0.0274 -0.0224 0.0375 0.0151 -0.0054 -0.0233 0.0086 -0.0264 91 N12 2px 0.0051 0.0096 -0.0089 -0.0066 -0.0463 0.0305 0.0541 0.0025 0.0034 0.0763 92 N12 2px 0.0156 0.0325 0.0041 0.0004 0.0004 0.0126 0.0408 -0.1331 -0.0393 0.2703 93 N12 2py 0.0102 0.0186 -0.0812 0.0217 -0.0204 0.0046 -0.0474 0.0741 -0.0074 0.0253 94 N12 2py -0.0051 0.0202 -0.0689 0.0377 0.0545 0.0660 -0.1387 0.2212 0.0020 -0.1039 95 N12 2pz -0.0067 0.0155 -0.0543 0.0682 -0.0592 -0.0883 -0.0083 0.0729 -0.0793 0.0821 96 N12 2pz 0.0110 -0.0026 -0.0967 0.0554 -0.0266 -0.1053 -0.0541 0.0716 -0.1397 0.1572 97 N3 1s 0.0169 0.0319 0.0364 -0.0144 0.0049 0.0153 0.0086 -0.0064 0.0055 -0.0122 98 N3 2px 0.0356 0.0866 0.0475 0.0298 -0.0456 -0.0448 0.0047 0.0917 -0.0508 -0.0132 99 N3 2px 0.0377 0.0585 0.0167 0.0748 -0.0595 -0.1444 -0.0724 0.1812 -0.1406 -0.0298 100 N3 2pz -0.0909 -0.1669 -0.0959 0.0273 -0.0178 -0.0256 -0.0045 0.0814 -0.0289 0.0328 101 N3 2pz -0.0796 -0.1443 -0.1529 0.0197 -0.0264 -0.0089 -0.0004 0.1852 -0.0334 0.0307 102 N45 1s -0.0014 -0.0044 0.0133 0.0300 0.0220 0.0067 0.0110 -0.0170 -0.0203 -0.0090 103 N45 2px 0.0038 0.0139 -0.0122 -0.0012 -0.0391 0.0459 -0.0589 -0.0179 -0.0061 0.0663 104 N45 2px -0.0024 0.0090 -0.0143 0.0234 0.0170 0.1019 -0.0288 -0.1601 -0.0947 0.2342 105 N45 2py 0.0061 0.0205 -0.0436 -0.0164 0.0001 0.0323 0.0424 0.0681 0.0171 -0.0238 106 N45 2py 0.0085 0.0284 -0.0423 0.0489 0.0627 0.1484 0.1288 0.1712 -0.0298 -0.1819 107 N45 2pz -0.0062 -0.0181 0.0204 0.0557 0.0153 0.0591 0.0121 -0.0181 -0.1028 -0.0365 108 N45 2pz -0.0112 -0.0264 0.0418 0.0046 -0.0302 -0.0693 -0.0158 -0.1350 -0.0702 0.0882 109 N6 1s -0.0012 0.0054 0.0116 0.0166 -0.0008 0.0131 -0.0107 -0.0014 -0.0080 -0.0131 110 N6 2px -0.0046 0.0283 0.0382 0.0113 -0.0098 -0.0139 -0.0164 0.0062 0.0059 -0.0541 111 N6 2px -0.0039 0.0341 0.0281 -0.0054 0.0159 -0.1161 0.0460 0.0604 0.0524 -0.1609 112 N6 2pz -0.0038 0.0207 0.0073 0.0302 0.0213 0.0295 0.0091 -0.0242 -0.0620 0.0030 113 N6 2pz -0.0075 0.0173 0.0085 0.0099 0.0463 -0.0233 0.0241 -0.0737 -0.0679 0.0465 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0714 -0.0620 -0.0594 -0.0359 -0.0309 -0.0287 -0.0242 -0.0153 -0.0094 0.0180 1 FE1 1s 0.0186 -0.0003 -0.0084 0.0067 -0.0058 -0.0091 -0.0130 0.0006 -0.0236 -0.0354 2 FE1 1s 0.0378 0.0026 -0.0150 0.0017 -0.0196 -0.0256 -0.0186 0.0031 -0.0441 -0.0713 3 FE1 1s 0.0556 -0.0130 -0.0320 0.0675 0.0138 -0.0007 -0.0704 -0.0051 -0.0895 -0.1106 4 FE1 1s 0.0265 0.5981 -0.1225 -0.7716 -1.0496 -0.9019 1.0144 0.5705 0.8320 0.5678 5 FE1 1s -1.7842 1.3239 1.1780 -0.0167 2.4049 1.7957 -0.1814 -4.4141 1.1848 -2.7638 6 FE1 1s -1.5849 1.3068 1.0742 -0.7864 0.4463 0.7267 0.2261 -1.7153 0.6441 -0.7780 7 FE1 2px -0.0027 0.0004 0.0009 -0.0009 0.0048 -0.0007 0.0010 0.0003 -0.0014 0.0027 8 FE1 2px -0.0193 0.0025 0.0066 -0.0064 0.0348 -0.0053 0.0070 0.0022 -0.0099 0.0200 9 FE1 2px -0.0088 0.0078 -0.0070 -0.0027 0.0258 0.0007 -0.0051 0.0100 0.0089 0.0020 10 FE1 2px -0.1339 -0.1262 0.1145 0.0412 -0.5181 0.1312 0.2681 -0.1491 -0.1343 -0.0515 11 FE1 2px 0.4505 -0.5724 1.0444 0.5628 0.7419 -0.4964 0.4830 -0.3965 -1.4555 0.3235 12 FE1 2pz 0.0043 -0.0006 -0.0021 0.0002 -0.0022 -0.0070 0.0043 0.0016 0.0008 0.0007 13 FE1 2pz 0.0315 -0.0044 -0.0155 0.0012 -0.0157 -0.0511 0.0311 0.0114 0.0059 0.0050 14 FE1 2pz 0.0159 -0.0212 -0.0110 0.0137 0.0134 0.0004 0.0013 -0.0272 0.0116 -0.0193 15 FE1 2pz -0.2525 0.0648 0.2344 -0.0531 0.2273 0.2664 -0.2467 0.3050 -0.4724 0.5677 16 FE1 2pz 1.8644 -0.5618 -1.3405 1.0183 -1.2327 -2.1401 0.3767 2.2109 -0.3295 1.5168 17 FE1 3d0 0.0055 -0.0289 -0.0308 0.0763 0.0145 -0.0150 -0.0199 0.0060 0.0056 0.0277 18 FE1 3d0 0.0063 -0.0137 -0.0180 0.0450 0.0044 -0.0268 0.0142 0.0009 0.0464 0.0254 19 FE1 3d0 -0.1304 -0.3859 0.1230 -0.4427 -0.1006 0.7291 -0.2900 -0.3371 -0.0365 -0.8624 20 FE1 3d1+ -0.0822 -0.0057 0.0120 -0.0009 0.0040 -0.0016 0.0266 0.0123 -0.0017 0.0030 21 FE1 3d1+ -0.0220 -0.0096 0.0105 0.0062 0.0203 -0.0168 0.0095 0.0033 -0.0110 0.0001 22 FE1 3d1+ 0.0839 0.1524 -0.2717 0.0233 -0.2762 0.2115 -0.1492 0.0482 0.1994 -0.1902 23 FE1 3d2+ -0.0294 -0.0230 0.0126 0.0233 0.0074 -0.0403 0.0147 0.0111 -0.0162 -0.0068 24 FE1 3d2+ -0.0214 -0.0089 0.0067 -0.0018 0.0220 -0.0229 0.0215 0.0080 -0.0061 0.0100 25 FE1 3d2+ 0.1394 -0.0455 -0.0244 0.1923 -0.4365 0.1882 -0.1551 -0.1595 -0.0943 -0.1967 26 FE1 4f0 -0.0005 0.0007 0.0002 -0.0004 0.0001 0.0006 -0.0007 -0.0001 -0.0018 -0.0010 27 FE1 4f1+ 0.0005 0.0001 -0.0007 -0.0001 0.0003 0.0003 0.0000 -0.0005 -0.0013 -0.0013 28 FE1 4f2+ 0.0009 0.0003 0.0000 -0.0004 -0.0008 0.0009 -0.0011 0.0000 0.0018 0.0007 29 FE1 4f3+ 0.0003 0.0009 0.0002 -0.0013 -0.0009 0.0001 0.0000 -0.0001 0.0000 -0.0007 30 FE2 1s -0.0010 -0.0106 0.0115 -0.0104 0.0083 0.0058 -0.0098 -0.0169 -0.0117 0.0006 31 FE2 1s 0.0001 -0.0311 0.0269 -0.0305 0.0155 0.0050 -0.0138 -0.0314 -0.0167 -0.0052 32 FE2 1s -0.0106 0.0046 0.0218 0.0044 0.0321 0.0457 -0.0537 -0.0657 -0.0639 0.0279 33 FE2 1s 0.2676 -0.5700 0.0091 -0.6421 -0.4737 -0.8381 0.8827 0.1555 1.0656 -0.6542 34 FE2 1s 1.9757 -1.3362 -1.9788 1.5644 -1.8661 -1.1634 -0.9474 3.6170 -2.2543 2.2610 35 FE2 1s 1.3327 -1.2383 -0.7147 0.4700 -0.3974 -0.5845 -0.1401 1.9370 -0.5400 1.0079 36 FE2 2px -0.0014 0.0000 0.0005 -0.0005 0.0045 -0.0043 -0.0020 0.0007 -0.0014 0.0002 37 FE2 2px -0.0103 0.0001 0.0034 -0.0036 0.0329 -0.0316 -0.0144 0.0049 -0.0105 0.0017 38 FE2 2px -0.0077 -0.0105 0.0094 0.0080 0.0114 -0.0197 -0.0020 -0.0113 -0.0244 -0.0036 39 FE2 2px 0.0522 0.2392 -0.2357 -0.1060 -0.1891 0.4539 0.2562 0.2773 0.5063 0.0198 40 FE2 2px 0.3491 0.6220 -0.1616 -0.8094 1.4469 -0.6568 -1.1265 0.3709 0.5458 0.3388 41 FE2 2pz -0.0019 0.0021 -0.0013 0.0024 -0.0009 0.0032 -0.0052 0.0040 -0.0042 0.0000 42 FE2 2pz -0.0141 0.0151 -0.0096 0.0176 -0.0063 0.0234 -0.0377 0.0290 -0.0304 -0.0002 43 FE2 2pz -0.0075 -0.0089 0.0058 -0.0102 -0.0001 0.0166 -0.0057 -0.0009 0.0163 -0.0214 44 FE2 2pz 0.2391 -0.0592 0.0098 -0.0717 -0.0787 -0.6143 0.3430 0.0249 -0.0744 0.3790 45 FE2 2pz 0.7577 -0.5020 -0.8269 0.3837 -0.8339 0.0252 -0.7609 3.0834 -1.7475 1.5034 46 FE2 3d0 -0.0123 0.0590 -0.0162 0.0624 0.0128 0.0034 -0.0019 -0.0564 0.0196 -0.0227 47 FE2 3d0 0.0003 0.0574 -0.0241 0.0409 -0.0308 -0.0257 0.0279 -0.0043 0.0354 0.0094 48 FE2 3d0 0.0364 -0.2137 0.3617 -0.4423 0.4896 -0.1367 -0.1462 0.1953 -0.8450 0.4113 49 FE2 3d1+ -0.1510 -0.0899 -0.0231 -0.1175 -0.1168 -0.2648 -0.4121 -0.1036 -0.0094 0.0429 50 FE2 3d1+ -0.1093 -0.0620 -0.0216 -0.0818 -0.0854 -0.1668 -0.2679 -0.0697 -0.0079 0.0331 51 FE2 3d1+ 0.0627 0.2091 -0.1400 -0.1539 0.2231 0.0525 0.1067 0.1381 0.0584 0.2390 52 FE2 3d2+ -0.1332 -0.0583 -0.1142 -0.1287 -0.0477 -0.1894 -0.2857 -0.0745 -0.0091 0.0427 53 FE2 3d2+ -0.0933 -0.0327 -0.0636 -0.0834 -0.0298 -0.1261 -0.1712 -0.0473 -0.0122 0.0472 54 FE2 3d2+ 0.1163 -0.0888 0.0619 0.0090 -0.1082 -0.0330 -0.4071 -0.0407 0.2140 -0.2594 55 FE2 4f0 -0.0001 0.0011 -0.0002 0.0007 -0.0011 -0.0015 0.0007 -0.0012 0.0012 0.0004 56 FE2 4f1+ -0.0004 0.0001 0.0011 0.0001 0.0005 -0.0016 -0.0015 0.0004 0.0003 -0.0012 57 FE2 4f2+ -0.0004 0.0004 -0.0011 -0.0004 0.0020 -0.0004 0.0003 0.0003 0.0004 -0.0006 58 FE2 4f3+ 0.0004 -0.0007 0.0005 -0.0005 -0.0008 0.0004 0.0005 0.0010 0.0001 -0.0002 59 H1 1s -0.0296 -0.0159 -0.0315 -0.0404 -0.0312 -0.0385 0.0313 0.0176 0.0165 -0.0264 60 H1 1s 0.1437 -0.0207 0.1550 -0.0521 0.1867 -0.3432 -0.1959 -0.0836 0.0533 0.1089 61 H23 1s 0.0895 -0.0121 0.0661 -0.1116 -0.0397 -0.0600 0.0819 0.0244 0.0487 0.0563 62 H23 1s 0.1684 -0.0385 0.1679 -0.3533 -0.1473 -0.2363 0.6749 0.1201 0.4362 0.4744 63 O1 1s -0.0310 -0.0135 -0.0423 -0.0025 -0.0571 -0.0190 0.0071 -0.0089 0.0399 0.0031 64 O1 1s 0.0416 0.0209 0.0940 -0.0121 0.1252 0.0211 0.0177 0.0042 -0.0862 -0.0094 65 O1 2px 0.0315 0.0189 0.0309 0.0584 0.0230 -0.0122 -0.1071 -0.0425 0.0151 0.0913 66 O1 2px 0.0341 0.0253 0.0452 0.0824 0.0146 0.0520 -0.1443 -0.0734 0.0126 0.1573 67 O1 2px -0.6894 -0.2393 -0.8193 -0.5199 -1.3157 0.3260 1.4105 0.3339 0.4900 -0.8303 68 O1 2pz -0.0389 0.0499 -0.0092 0.0045 -0.0750 -0.0606 -0.0177 -0.0367 -0.0916 0.0068 69 O1 2pz -0.0403 0.1223 -0.0429 0.0306 -0.1248 -0.0619 -0.0006 0.0020 -0.1358 0.0224 70 O1 2pz 0.0790 -0.4761 -0.2637 -0.5084 0.3846 0.2438 -0.7080 0.0812 1.2549 -0.5372 71 O1 3d0 0.0018 0.0002 0.0011 0.0012 -0.0033 0.0030 -0.0021 -0.0015 0.0012 0.0001 72 O1 3d1+ -0.0013 -0.0036 -0.0014 -0.0025 0.0008 -0.0013 -0.0060 -0.0024 0.0040 -0.0038 73 O1 3d2+ 0.0013 -0.0010 0.0021 -0.0057 0.0009 -0.0069 -0.0003 0.0013 0.0011 0.0003 74 O23 1s 0.0367 0.0224 0.0183 0.0159 0.0416 -0.0371 0.0655 0.0122 0.0393 0.0598 75 O23 1s -0.0855 -0.0529 -0.0190 -0.0436 -0.1211 0.0655 -0.1984 -0.0514 -0.0798 -0.2911 76 O23 2px 0.0834 0.0047 0.1098 -0.1109 0.0593 -0.0567 -0.0261 0.0078 -0.0420 0.0599 77 O23 2px 0.1448 0.0142 0.2008 -0.1975 0.1170 -0.1108 0.0086 0.0220 -0.0277 0.1802 78 O23 2px -0.8998 -0.0751 -1.1493 1.0097 -2.0446 1.2145 0.0358 -0.0179 0.7703 -1.2126 79 O23 2py 0.0749 -0.0505 0.0347 -0.1494 -0.1312 -0.0824 -0.0552 -0.0106 -0.0032 -0.0436 80 O23 2py 0.1038 -0.0189 0.0543 -0.2588 -0.2971 -0.1355 0.0408 0.0498 0.1055 0.0046 81 O23 2py -0.8133 0.3707 -0.1899 0.6093 0.9438 0.8020 0.6986 0.2642 -0.0481 1.1661 82 O23 2pz 0.0445 0.2070 -0.0455 0.0175 -0.0228 -0.0275 0.0284 0.0758 0.0098 -0.0320 83 O23 2pz 0.0327 0.3503 -0.0699 0.0434 -0.0890 -0.0668 0.0216 0.1656 -0.0201 0.0055 84 O23 2pz 0.0979 -2.2892 0.3443 0.2492 -0.4983 0.9594 0.3426 -1.2126 -0.1583 -1.2266 85 O23 3d2- 0.0054 -0.0024 0.0046 -0.0130 -0.0059 -0.0041 0.0168 0.0041 0.0090 0.0065 86 O23 3d1- -0.0033 0.0094 -0.0052 -0.0068 -0.0018 -0.0024 -0.0044 0.0016 -0.0020 0.0145 87 O23 3d0 -0.0059 0.0018 -0.0030 0.0032 0.0041 -0.0011 -0.0023 0.0007 -0.0020 -0.0036 88 O23 3d1+ -0.0063 0.0035 0.0058 0.0020 -0.0022 -0.0082 -0.0054 0.0062 0.0022 0.0042 89 O23 3d2+ -0.0024 0.0014 -0.0018 0.0049 0.0028 0.0038 -0.0079 -0.0026 -0.0047 0.0022 90 N12 1s 0.0125 0.0129 -0.0010 -0.0223 -0.0193 -0.0436 0.0260 0.0185 -0.0158 0.0072 91 N12 2px 0.0936 0.0178 -0.0211 -0.0317 -0.0352 0.1739 -0.1033 -0.0164 0.2490 0.1127 92 N12 2px 0.1344 0.0143 -0.0145 -0.2228 -0.1230 0.5530 -0.2341 -0.0112 0.7824 0.3988 93 N12 2py -0.1807 -0.0981 0.0136 0.0949 0.0332 -0.0089 0.0303 0.0237 0.0656 0.0498 94 N12 2py -0.4959 -0.2967 0.0771 0.1858 -0.1140 0.0762 0.0199 0.1058 0.1581 0.0590 95 N12 2pz 0.0040 0.1028 0.0171 -0.1351 0.0086 0.1472 -0.0415 -0.0992 -0.1086 -0.1345 96 N12 2pz -0.0715 0.2789 0.0951 -0.3280 0.0989 0.3707 -0.1002 -0.3012 -0.2977 -0.2778 97 N3 1s 0.0143 0.0100 0.0025 -0.0088 -0.0213 -0.0217 0.0050 0.0121 -0.0002 -0.0116 98 N3 2px -0.1436 0.0640 0.0884 -0.0700 -0.0381 0.0385 0.0040 0.0455 0.0996 0.0608 99 N3 2px -0.3691 0.2184 0.1781 -0.1017 -0.2063 0.0991 0.0109 0.1189 0.3557 0.1823 100 N3 2pz -0.1024 0.0035 0.0761 -0.0253 0.0612 0.0684 0.0013 -0.0161 0.0178 0.0681 101 N3 2pz -0.2859 0.0305 0.2009 -0.0239 0.1971 0.1859 0.0240 -0.0290 0.0870 0.2957 102 N45 1s 0.0008 -0.0397 0.0224 -0.0426 0.0180 -0.0238 0.0067 -0.0233 0.0235 -0.0038 103 N45 2px 0.0343 0.0228 0.1354 0.1250 -0.2196 0.0444 0.0383 -0.1162 -0.0596 0.1254 104 N45 2px 0.0656 0.0690 0.3953 0.2932 -0.6526 0.2050 0.2643 -0.3290 -0.1791 0.4454 105 N45 2py -0.0250 0.0821 -0.1771 0.0088 0.0657 0.0238 0.0977 -0.0591 -0.0171 0.0436 106 N45 2py -0.0120 0.0783 -0.3826 -0.1092 0.2996 0.0900 0.2150 -0.2084 -0.0342 -0.0593 107 N45 2pz -0.0135 0.0073 -0.0446 -0.0614 0.0612 -0.1010 0.0473 -0.3252 0.0594 0.0636 108 N45 2pz -0.0069 -0.3233 0.1286 -0.4464 0.4992 -0.4591 0.0907 -1.2799 -0.0248 0.3211 109 N6 1s 0.0147 -0.0156 0.0127 -0.0103 -0.0030 0.0114 0.0260 -0.0117 0.0125 -0.0123 110 N6 2px 0.0236 -0.0809 -0.0223 -0.0402 -0.0607 0.1018 0.0982 -0.0478 -0.0427 0.0863 111 N6 2px 0.0908 -0.1662 -0.1398 -0.0230 -0.2726 0.3842 0.3317 -0.0989 -0.0373 0.2654 112 N6 2pz 0.0208 0.0473 0.1023 0.0736 0.0181 -0.0378 0.0523 -0.0481 0.0908 -0.1560 113 N6 2pz 0.0954 0.0463 0.3466 0.1430 0.1303 -0.0823 0.2219 -0.1857 0.2440 -0.5462 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0260 0.0590 0.0709 0.0992 0.1080 0.1165 0.1252 0.1534 0.1568 0.1926 1 FE1 1s 0.0747 -0.0256 -0.0646 0.0430 -0.0118 -0.0299 0.0087 -0.0029 -0.0088 -0.0035 2 FE1 1s 0.1442 -0.0413 -0.1191 0.0885 -0.0286 -0.0415 0.0171 -0.0056 -0.0019 -0.0055 3 FE1 1s 0.2671 -0.1304 -0.2582 0.1271 -0.0176 -0.1853 0.0304 -0.0117 -0.0974 -0.0176 4 FE1 1s -1.6841 1.6755 1.8041 1.0665 -0.1633 2.6340 -0.4747 0.6634 0.7528 -0.0098 5 FE1 1s -1.4538 4.3378 -1.6533 8.6331 2.8367 -6.8670 6.8017 -0.2415 0.9383 3.0738 6 FE1 1s -0.8582 0.4895 -0.3282 0.7605 0.3418 -0.5958 0.6425 -0.0150 0.1827 0.1173 7 FE1 2px -0.0045 0.0046 -0.0030 -0.0010 -0.0172 -0.0030 -0.0018 0.0021 0.0010 -0.0005 8 FE1 2px -0.0328 0.0334 -0.0217 -0.0074 -0.1258 -0.0218 -0.0134 0.0152 0.0075 -0.0040 9 FE1 2px -0.0217 0.0305 -0.0266 -0.0101 -0.1022 -0.0189 -0.0074 0.0324 0.0107 0.0119 10 FE1 2px 0.3291 -0.8082 0.5646 0.3590 1.5059 0.1200 0.1817 -0.3364 -0.1688 -0.3257 11 FE1 2px -0.3306 0.0789 0.2465 0.7142 -0.5751 -0.4203 -0.6148 -0.6757 0.1206 0.6144 12 FE1 2pz -0.0009 -0.0043 -0.0043 -0.0045 0.0018 -0.0140 0.0029 0.0017 -0.0010 0.0039 13 FE1 2pz -0.0065 -0.0315 -0.0310 -0.0329 0.0133 -0.1020 0.0211 0.0121 -0.0076 0.0285 14 FE1 2pz -0.0070 0.0024 -0.0219 -0.0082 0.0232 -0.0944 0.0451 0.0083 0.0268 0.0278 15 FE1 2pz 0.1221 -0.4517 0.7824 -1.2862 -0.3543 1.3548 -0.8638 -0.4064 -0.7367 -0.4443 16 FE1 2pz 1.4541 -1.3875 0.7034 -2.3493 -0.9824 1.6739 -2.0395 0.2703 -0.5121 -0.7173 17 FE1 3d0 0.0267 0.0298 0.0237 0.0522 -0.0255 0.0170 -0.0279 0.0531 -0.0705 -0.0316 18 FE1 3d0 -0.0584 0.0454 0.0099 0.1030 0.0084 0.0168 -0.0192 0.0606 -0.0896 -0.0382 19 FE1 3d0 0.4337 -0.1527 -0.5890 -0.8103 0.2838 -0.3134 0.8004 -1.2588 2.9267 0.6504 20 FE1 3d1+ 0.0121 0.0102 0.0064 0.0107 -0.0342 0.0082 0.0016 -0.0352 -0.0398 0.0495 21 FE1 3d1+ 0.0213 0.0072 -0.0062 0.0073 0.0382 -0.0015 0.0046 -0.0268 -0.0372 0.0414 22 FE1 3d1+ -0.2658 -0.0390 0.0945 -0.0358 -0.1703 -0.2149 -0.4532 0.8844 0.5932 -0.1271 23 FE1 3d2+ 0.0173 0.0099 0.0000 -0.0039 0.0637 0.0260 0.0365 -0.0413 -0.0627 0.0347 24 FE1 3d2+ 0.0200 0.0057 -0.0100 -0.0132 -0.0101 0.0108 0.0657 -0.0431 -0.0552 -0.0129 25 FE1 3d2+ -0.3030 -0.0722 0.1334 0.1783 -0.4596 -0.4314 -0.8628 0.3802 1.1207 -0.3774 26 FE1 4f0 0.0008 0.0012 0.0000 0.0008 0.0002 -0.0005 0.0010 -0.0004 0.0015 -0.0003 27 FE1 4f1+ -0.0014 0.0003 0.0006 -0.0004 -0.0008 0.0002 -0.0007 0.0013 -0.0002 0.0021 28 FE1 4f2+ 0.0009 -0.0001 0.0003 0.0001 0.0020 0.0005 0.0004 -0.0020 -0.0008 -0.0011 29 FE1 4f3+ 0.0007 -0.0001 0.0000 0.0018 -0.0009 0.0023 -0.0007 0.0002 -0.0009 -0.0006 30 FE2 1s 0.0620 0.0626 0.0653 -0.0142 -0.0123 -0.0222 0.0104 0.0289 -0.0085 -0.0336 31 FE2 1s 0.1175 0.1197 0.1260 -0.0132 -0.0306 -0.0271 0.0157 0.0604 -0.0226 -0.0657 32 FE2 1s 0.2262 0.2277 0.2336 -0.1157 -0.0138 -0.1556 0.0599 0.0869 -0.0036 -0.1211 33 FE2 1s -1.3596 -0.9092 -1.3615 2.2865 -0.3893 2.6801 -1.1575 0.2215 -0.9338 0.5437 34 FE2 1s 4.4372 -4.4001 1.7064 -9.9353 -2.7849 4.9420 -6.1572 0.0168 -0.5724 -2.9634 35 FE2 1s 0.1388 -0.6280 0.2199 -0.8489 -0.2458 0.4317 -0.6276 0.0453 -0.3476 -0.2265 36 FE2 2px -0.0016 -0.0079 0.0003 -0.0004 -0.0048 0.0045 0.0138 0.0079 0.0021 -0.0009 37 FE2 2px -0.0114 -0.0575 0.0019 -0.0031 -0.0351 0.0332 0.1010 0.0578 0.0151 -0.0064 38 FE2 2px -0.0095 -0.0530 0.0122 -0.0055 -0.0400 0.0236 0.0750 0.0608 0.0206 0.0145 39 FE2 2px 0.1775 1.0158 -0.4128 -0.1553 0.5221 -0.3268 -1.1518 -0.7155 -0.2752 -0.4190 40 FE2 2px 0.3311 0.0804 -0.4199 -0.2283 0.6034 0.5878 0.4787 0.4608 -0.1151 0.2668 41 FE2 2pz 0.0010 0.0004 -0.0019 0.0106 -0.0020 0.0089 -0.0017 -0.0031 0.0007 -0.0010 42 FE2 2pz 0.0074 0.0031 -0.0135 0.0770 -0.0145 0.0652 -0.0127 -0.0230 0.0050 -0.0070 43 FE2 2pz -0.0376 0.0411 -0.0204 0.1133 0.0057 0.0255 0.0188 -0.0057 0.0149 -0.0086 44 FE2 2pz 0.7961 -0.3634 0.7661 -1.4255 -0.4516 0.4833 -0.8734 0.6119 -1.1882 -0.2118 45 FE2 2pz 0.8190 -1.6623 0.5211 -2.8438 -0.7921 1.5783 -1.8402 -0.1625 -0.4536 -0.7431 46 FE2 3d0 0.0236 0.0199 -0.0277 0.0800 -0.0054 0.0311 0.0011 0.0352 -0.0146 -0.0279 47 FE2 3d0 -0.0382 0.0161 -0.0247 0.0611 0.0001 0.0374 -0.0325 0.0387 -0.0318 -0.0410 48 FE2 3d0 1.0638 -0.6457 1.0193 -1.5944 -0.3586 0.0457 -0.1378 -0.7301 -0.6393 0.7007 49 FE2 3d1+ -0.0874 0.0145 0.0206 0.0422 0.0087 -0.0968 -0.1211 -0.0438 0.0291 -0.0767 50 FE2 3d1+ -0.0566 0.0068 0.0076 0.0233 -0.0133 -0.0484 -0.0559 -0.0137 0.0259 -0.0630 51 FE2 3d1+ 0.0358 0.2688 -0.0565 0.2465 -0.0058 0.0100 0.3038 -0.6949 -0.7500 0.2030 52 FE2 3d2+ -0.0576 0.0414 0.0112 0.0560 0.0194 -0.0687 -0.0750 -0.1051 -0.0743 0.0337 53 FE2 3d2+ -0.0365 0.0342 0.0026 0.0260 -0.0204 -0.0435 0.0052 -0.0837 -0.0646 -0.0127 54 FE2 3d2+ 0.0823 -0.3407 0.0277 -0.3647 0.3097 0.2616 -0.2149 0.9004 1.0129 -0.7745 55 FE2 4f0 -0.0020 0.0006 -0.0001 0.0006 0.0005 -0.0005 0.0007 0.0004 0.0010 0.0003 56 FE2 4f1+ 0.0000 0.0004 0.0002 -0.0007 -0.0005 0.0004 0.0006 0.0013 -0.0004 0.0028 57 FE2 4f2+ 0.0002 -0.0007 0.0000 -0.0007 -0.0010 0.0007 0.0006 0.0021 0.0010 0.0012 58 FE2 4f3+ 0.0002 0.0018 0.0002 0.0024 -0.0005 0.0016 0.0004 0.0008 -0.0003 -0.0002 59 H1 1s -0.0620 -0.0161 0.0070 -0.0515 0.0287 -0.0339 -0.0199 0.0148 0.0054 0.1636 60 H1 1s -0.4537 -0.1523 0.0327 -0.4651 0.3042 -0.4428 -0.3054 0.4332 0.0599 1.8966 61 H23 1s -0.0958 -0.0559 -0.0301 -0.0931 0.0418 -0.0761 0.0572 -0.1370 0.0587 -0.1714 62 H23 1s -0.7975 -0.3983 -0.3409 -0.5840 0.3327 -1.0245 0.7018 -1.2702 -0.0559 -2.2818 63 O1 1s -0.0611 -0.0161 0.0038 -0.0360 0.0638 -0.0375 -0.0348 -0.0123 -0.0248 0.0433 64 O1 1s 0.2015 0.0770 -0.0189 0.2799 -0.6016 0.3973 0.2818 0.2237 0.1017 -0.3551 65 O1 2px -0.0622 -0.0121 -0.0148 0.0051 0.0491 -0.0067 0.0062 -0.0975 -0.0370 -0.1409 66 O1 2px 0.0331 -0.0145 -0.0118 -0.0320 0.1304 0.0004 0.0640 -0.3676 -0.0828 -0.4467 67 O1 2px 0.5623 0.1769 0.1750 0.2805 -0.5450 0.7794 0.4541 -0.3004 -0.0552 -1.5099 68 O1 2pz -0.0305 -0.0483 -0.0089 0.1019 -0.0449 -0.0810 -0.0499 -0.0717 0.0266 0.0280 69 O1 2pz -0.0764 -0.0509 0.0571 0.2543 -0.0933 -0.2001 -0.0849 -0.1405 0.0672 0.0453 70 O1 2pz 0.5458 0.4599 -2.1389 -2.4655 0.2051 1.7023 -0.7060 0.3883 0.4925 -0.8036 71 O1 3d0 0.0035 0.0012 0.0011 0.0074 0.0016 0.0078 -0.0079 0.0029 0.0073 -0.0119 72 O1 3d1+ -0.0008 0.0008 -0.0173 -0.0008 -0.0023 0.0007 -0.0068 -0.0033 -0.0011 0.0005 73 O1 3d2+ -0.0093 -0.0025 0.0007 -0.0038 -0.0002 0.0015 -0.0031 0.0034 0.0071 0.0172 74 O23 1s -0.1403 -0.0603 -0.0349 -0.0643 0.0062 -0.0603 0.0375 0.0337 -0.0256 -0.0227 75 O23 1s 0.6233 0.3552 0.2278 0.6084 0.1340 0.7052 -0.4591 -0.1636 0.0774 0.3127 76 O23 2px 0.0681 -0.0053 -0.0296 0.0720 -0.0332 -0.0133 -0.0284 0.0394 0.1192 -0.1649 77 O23 2px 0.0256 -0.0204 -0.0798 0.1861 0.0235 -0.0451 -0.1336 0.0826 0.2475 -0.4220 78 O23 2px -1.1876 -0.6059 0.1129 -1.3096 -0.6723 -1.1666 0.4780 0.7716 0.6908 -2.4785 79 O23 2py 0.1432 0.0678 0.0061 0.0590 0.0540 -0.0118 0.0627 -0.2166 -0.0969 -0.1967 80 O23 2py 0.0618 0.1686 -0.0464 0.2278 0.1843 -0.0318 0.1711 -0.5742 -0.3837 -0.5877 81 O23 2py -0.7834 -0.3044 -0.6236 -0.5593 0.7954 -1.5863 0.9373 -1.2668 -1.4344 -1.5247 82 O23 2pz 0.0469 -0.0455 -0.1734 0.0342 0.0692 0.0266 0.1281 -0.0077 0.0812 0.0498 83 O23 2pz 0.0550 0.0116 -0.2630 0.0877 0.1688 0.0423 0.2675 0.0025 0.1695 0.0852 84 O23 2pz 0.0240 -2.9051 0.1090 -1.1669 -1.0739 1.0866 -2.0838 -0.7658 1.1412 -0.7937 85 O23 3d2- -0.0118 -0.0036 0.0000 -0.0082 0.0164 0.0036 0.0007 -0.0340 0.0001 -0.0006 86 O23 3d1- -0.0042 0.0301 0.0165 -0.0085 -0.0077 -0.0091 -0.0075 0.0006 0.0032 -0.0008 87 O23 3d0 0.0046 0.0083 0.0023 0.0216 -0.0111 0.0273 0.0005 0.0034 -0.0148 0.0126 88 O23 3d1+ 0.0021 0.0095 0.0116 -0.0088 0.0092 0.0051 0.0126 0.0072 0.0030 -0.0042 89 O23 3d2+ 0.0154 0.0080 0.0006 0.0125 0.0195 -0.0006 -0.0106 -0.0100 -0.0209 0.0154 90 N12 1s 0.0271 -0.0255 -0.0369 -0.0046 -0.0676 -0.0370 -0.0267 -0.0069 -0.0106 -0.0013 91 N12 2px 0.0064 -0.0893 0.1439 0.0412 -0.0706 0.0211 0.0758 -0.0377 -0.0134 0.0714 92 N12 2px 0.1889 -0.4411 0.6838 0.0148 -0.0999 0.3837 0.6165 -0.5684 -0.1476 0.5250 93 N12 2py -0.0297 0.0991 0.0379 -0.0362 0.0760 0.0709 -0.0222 -0.0310 0.1167 -0.0317 94 N12 2py -0.0447 0.2632 0.2843 -0.3837 0.5593 0.5677 -0.3314 -0.1810 1.3910 -0.1426 95 N12 2pz -0.1727 0.0384 0.0173 -0.0688 0.0394 0.0726 -0.0059 0.0545 -0.1500 -0.0954 96 N12 2pz -0.7329 0.0835 0.2641 -0.2060 0.4223 0.7809 -0.2993 0.5606 -1.5961 -0.6209 97 N3 1s 0.0206 -0.0268 -0.0089 -0.0150 0.0425 0.0021 0.0026 0.0289 -0.0108 -0.0033 98 N3 2px 0.1037 -0.0848 -0.0443 0.0333 -0.0138 -0.0590 -0.0210 0.0303 -0.0472 -0.0061 99 N3 2px 0.3374 -0.4181 -0.1468 0.3467 0.2905 -0.4254 -0.1605 0.4807 -0.4758 -0.0812 100 N3 2pz -0.0540 0.0012 0.0277 0.0375 -0.0482 -0.0080 -0.0830 0.0592 -0.0432 0.0201 101 N3 2pz -0.2870 0.0530 0.1434 0.1717 -0.5724 0.0290 -0.4807 0.2593 -0.3502 -0.1410 102 N45 1s 0.0069 0.0307 0.0215 0.0076 0.0070 -0.0221 0.0651 0.0422 -0.0073 -0.0101 103 N45 2px -0.0131 0.0394 -0.1621 -0.0636 -0.0497 0.0973 0.0277 -0.0299 -0.0402 0.0952 104 N45 2px -0.0308 0.3952 -0.6963 -0.1798 -0.2880 0.3750 0.2337 -0.5711 -0.5333 0.7447 105 N45 2py 0.0115 -0.1507 -0.0263 0.0158 0.0324 0.0773 -0.0652 -0.0663 0.0260 0.0084 106 N45 2py 0.0906 -0.6386 0.0283 0.1061 0.2461 0.2707 -0.6990 -0.3463 0.5578 -0.0488 107 N45 2pz 0.1145 0.0316 0.0197 -0.0710 0.0052 0.0300 -0.0149 0.0258 0.0459 0.0098 108 N45 2pz 0.9830 -0.3706 0.3882 -1.2683 -0.1718 0.3748 0.0636 0.1355 0.0846 0.1450 109 N6 1s 0.0018 0.0388 0.0161 0.0079 0.0040 -0.0418 -0.0274 0.0007 -0.0032 0.0074 110 N6 2px 0.0329 0.0749 -0.0030 -0.0012 0.0161 -0.0324 0.0236 0.0371 0.0070 -0.0314 111 N6 2px 0.1054 0.4210 -0.0550 -0.0760 0.2104 -0.2947 -0.3038 0.3214 0.0695 -0.1863 112 N6 2pz 0.0380 0.0139 0.0878 -0.0406 -0.0506 -0.0179 -0.0071 -0.0727 -0.0142 -0.0365 113 N6 2pz 0.3556 0.0424 0.5240 -0.4802 -0.2446 -0.2079 -0.3857 -0.5822 -0.3017 0.0845 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2311 0.2639 0.2897 0.2928 0.3288 0.3899 0.6414 0.7136 0.7501 0.7990 1 FE1 1s -0.0043 0.0029 0.0694 0.0233 -0.0445 0.0194 0.0260 0.0025 0.0003 -0.0010 2 FE1 1s -0.0038 0.0095 0.1229 0.0437 -0.0825 0.0437 0.0876 0.0039 0.0003 0.0604 3 FE1 1s -0.0373 -0.0070 0.3203 0.0979 -0.1924 0.0526 -0.0493 0.0157 0.0023 -0.2774 4 FE1 1s 0.6296 0.1135 -2.4165 -0.4258 1.2382 -1.1724 0.7943 -0.0815 -0.0651 1.3430 5 FE1 1s -3.4542 -2.1354 -1.5501 -0.2295 0.8449 13.1714 -0.0995 -0.0339 0.3077 -4.0132 6 FE1 1s -0.0951 -0.1079 -0.0623 -0.3014 0.2818 0.8037 -0.1100 -0.1039 0.0121 0.0764 7 FE1 2px 0.0020 0.0100 -0.0049 -0.0072 -0.0127 0.0031 0.0015 0.0152 -0.0072 0.0013 8 FE1 2px 0.0145 0.0735 -0.0364 -0.0527 -0.0936 0.0228 0.0113 0.1142 -0.0537 0.0099 9 FE1 2px 0.0231 0.0585 -0.0179 -0.0593 -0.0923 0.0191 -0.0037 -0.0709 0.0372 -0.0047 10 FE1 2px -0.6221 -0.2791 0.4153 1.3392 1.8487 -0.3454 0.0386 0.4656 0.0575 0.0107 11 FE1 2px 0.0507 -0.8289 0.3066 0.3750 0.7481 -0.4735 -0.0384 -0.6805 0.0404 -0.0247 12 FE1 2pz -0.0005 -0.0028 -0.0143 -0.0039 0.0072 0.0100 0.0162 -0.0001 -0.0009 0.0134 13 FE1 2pz -0.0036 -0.0207 -0.1044 -0.0288 0.0528 0.0738 0.1210 -0.0004 -0.0071 0.1008 14 FE1 2pz -0.0043 -0.0013 -0.1330 -0.0606 0.0817 0.0179 -0.0789 -0.0070 0.0066 0.0138 15 FE1 2pz -0.1793 -0.1260 2.6157 1.7576 -2.1139 -0.2679 0.2764 -0.0222 0.0827 -0.6208 16 FE1 2pz 0.6760 0.4976 0.3154 0.3053 -0.4397 -3.2531 -0.2083 0.2319 -0.0886 -0.0281 17 FE1 3d0 -0.0109 0.0005 -0.0154 -0.0711 0.0665 0.0730 -0.1561 -0.0043 0.0007 0.3288 18 FE1 3d0 -0.0096 -0.0160 0.0433 -0.0411 0.0297 -0.0010 0.2390 0.0067 -0.0048 -0.5827 19 FE1 3d0 0.7940 1.0163 -1.4597 -0.9825 0.7934 -2.6156 -0.7703 0.2506 -0.1780 1.9930 20 FE1 3d1+ 0.0811 -0.0241 0.0213 -0.0070 -0.0058 -0.0028 -0.0276 -0.1421 0.1279 -0.0423 21 FE1 3d1+ 0.0385 -0.0274 0.0061 0.0029 0.0321 -0.0123 0.0630 0.4752 -0.3230 0.1074 22 FE1 3d1+ -1.8419 0.5723 -0.3632 -1.0660 -1.5574 -0.0971 -0.0495 -1.1549 0.3047 -0.0047 23 FE1 3d2+ 0.0777 0.0492 -0.0096 0.0089 0.0196 -0.0001 -0.0021 0.0473 0.0757 0.0078 24 FE1 3d2+ 0.0864 0.0551 -0.0173 0.0055 -0.0288 0.0401 -0.0069 -0.2224 -0.0613 -0.0366 25 FE1 3d2+ -2.1497 -1.5632 0.2933 0.0430 0.3363 -0.5380 0.0227 -0.1382 -0.0705 0.1159 26 FE1 4f0 0.0004 0.0016 0.0011 -0.0032 0.0014 -0.0012 -0.0024 -0.0004 0.0000 0.0055 27 FE1 4f1+ -0.0008 0.0016 0.0004 -0.0019 -0.0024 -0.0008 -0.0004 -0.0013 0.0019 0.0000 28 FE1 4f2+ -0.0007 -0.0029 0.0003 0.0015 0.0024 -0.0007 0.0000 0.0016 0.0003 -0.0003 29 FE1 4f3+ 0.0008 0.0003 0.0024 0.0010 -0.0012 -0.0008 0.0008 -0.0001 -0.0001 -0.0003 30 FE2 1s 0.0051 0.0163 0.0249 -0.0691 0.0501 -0.0283 0.0250 -0.0032 -0.0011 0.0107 31 FE2 1s 0.0057 0.0299 0.0456 -0.1248 0.0934 -0.0637 0.0982 -0.0121 0.0060 0.0253 32 FE2 1s 0.0375 0.0698 0.1074 -0.3080 0.2135 -0.0782 -0.1103 0.0126 -0.0392 0.0400 33 FE2 1s -0.3793 -0.7106 -1.0236 2.1688 -1.2524 1.1619 1.2847 -0.1802 0.2671 -1.0981 34 FE2 1s 3.2854 2.2410 1.3736 0.1789 -0.9652 -13.1816 -0.3047 0.1886 -0.3860 3.8333 35 FE2 1s 0.1341 0.1064 0.3897 0.1894 -0.2532 -0.8335 -0.0887 0.0725 -0.0068 -0.0576 36 FE2 2px -0.0044 0.0028 0.0039 0.0103 0.0126 -0.0020 0.0011 -0.0070 -0.0166 -0.0009 37 FE2 2px -0.0324 0.0204 0.0283 0.0756 0.0930 -0.0145 0.0079 -0.0525 -0.1244 -0.0067 38 FE2 2px -0.0317 0.0113 0.0417 0.0667 0.0991 -0.0104 -0.0024 0.0320 0.0776 0.0030 39 FE2 2px 0.4838 0.6076 -0.7553 -1.1030 -1.8164 0.4105 -0.0352 -0.4318 -0.2238 -0.0098 40 FE2 2px 0.3012 -0.5521 -0.2094 -0.8409 -0.7990 -0.0632 0.0113 0.4914 0.4633 -0.0146 41 FE2 2pz -0.0022 0.0027 0.0032 -0.0116 0.0087 0.0134 -0.0205 0.0013 -0.0025 0.0103 42 FE2 2pz -0.0164 0.0195 0.0237 -0.0851 0.0641 0.0990 -0.1529 0.0096 -0.0189 0.0771 43 FE2 2pz -0.0055 0.0218 0.0138 -0.1307 0.0985 0.0352 0.0724 -0.0050 -0.0008 -0.0649 44 FE2 2pz -0.0382 -0.6078 0.3706 2.8542 -2.2734 -0.7144 0.2290 -0.0369 0.1362 -0.5464 45 FE2 2pz 0.7227 0.4947 0.6538 0.2006 -0.3866 -3.0597 0.2834 -0.0053 0.0121 0.6534 46 FE2 3d0 0.0248 0.0068 0.0662 0.0552 -0.0575 -0.1247 -0.1469 -0.0058 0.0180 0.2736 47 FE2 3d0 0.0377 -0.0005 0.0613 -0.0065 -0.0126 0.0101 0.2360 0.0117 -0.0312 -0.4677 48 FE2 3d0 -1.3713 -0.6997 -0.0983 1.4798 -1.0429 3.2287 -0.2436 -0.0423 0.1953 -0.7565 49 FE2 3d1+ 0.0592 0.0992 -0.0240 0.0729 -0.0032 0.0338 0.0121 -0.0673 -0.2541 -0.0377 50 FE2 3d1+ 0.0305 0.0821 -0.0088 0.0417 0.0329 0.0236 -0.0126 0.1591 0.5713 0.0577 51 FE2 3d1+ -1.5947 -0.3893 -0.5889 -1.3621 -1.5916 -0.6843 0.0428 -0.7345 -0.7993 0.0158 52 FE2 3d2+ -0.0676 0.0824 -0.0188 0.0246 -0.0002 -0.0766 0.0044 -0.1077 0.0319 0.0597 53 FE2 3d2+ -0.0965 0.0713 -0.0152 0.0437 0.0249 0.0348 0.0028 0.1807 0.0190 -0.1097 54 FE2 3d2+ 2.2672 -0.8976 -0.0491 -0.4588 -0.5750 0.8322 -0.0768 0.3443 -0.0605 0.0281 55 FE2 4f0 0.0008 -0.0002 -0.0036 -0.0010 0.0011 -0.0021 0.0019 0.0001 -0.0004 -0.0017 56 FE2 4f1+ 0.0003 0.0007 0.0015 0.0015 0.0026 -0.0008 -0.0002 0.0001 0.0026 0.0000 57 FE2 4f2+ -0.0011 0.0017 0.0014 0.0016 0.0028 0.0000 0.0000 0.0008 0.0005 0.0002 58 FE2 4f3+ -0.0007 0.0004 0.0004 -0.0020 0.0018 0.0007 0.0004 -0.0002 -0.0003 -0.0008 59 H1 1s 0.0152 -0.0133 0.0637 -0.0434 0.0029 -0.0054 0.0865 -0.0544 0.1441 -0.0779 60 H1 1s 0.2697 -0.5451 1.7661 -1.0303 0.0474 -0.0726 -0.2921 0.0463 -0.1859 0.1067 61 H23 1s -0.0322 0.0256 0.0564 -0.0220 -0.0095 0.0951 0.1989 0.0908 -0.2036 -0.2101 62 H23 1s -0.3039 0.9973 2.0629 -0.7893 0.1268 0.2197 -0.6363 -0.0166 0.1714 0.2756 63 O1 1s 0.0183 -0.0701 -0.0107 -0.0032 -0.0043 -0.0209 -0.0243 -0.0078 0.0075 0.0159 64 O1 1s -0.1999 1.0451 -0.1624 0.3048 0.0694 0.1489 -0.0120 -0.0937 0.2202 -0.1156 65 O1 2px -0.0123 0.0204 -0.2634 0.1399 -0.0068 -0.0181 0.0669 -0.0323 0.0774 -0.0034 66 O1 2px -0.0497 -0.0112 -0.7866 0.3885 -0.0483 -0.0087 -0.0228 -0.0296 0.0899 0.0378 67 O1 2px -0.5302 1.9459 -1.7556 1.3063 0.0312 0.3840 0.1926 0.0194 0.0087 0.0525 68 O1 2pz 0.0686 0.0427 -0.0015 0.0139 -0.2166 0.0231 -0.0052 0.0500 0.0114 -0.0008 69 O1 2pz 0.1669 0.1158 -0.0250 -0.0604 -0.6275 -0.0208 0.0296 0.0224 0.0218 -0.1037 70 O1 2pz 2.8915 1.0540 -0.3923 -1.0848 -0.0918 -2.5623 -0.2060 0.7458 -0.0059 1.5619 71 O1 3d0 -0.0007 -0.0065 0.0018 0.0001 -0.0005 0.0045 -0.0252 0.0024 -0.0098 0.0262 72 O1 3d1+ -0.0006 0.0019 0.0038 0.0075 -0.0162 -0.0039 0.0031 0.0206 0.0094 -0.0105 73 O1 3d2+ -0.0007 0.0066 -0.0034 0.0025 0.0004 0.0032 0.0225 -0.0128 0.0348 -0.0266 74 O23 1s 0.0002 0.0468 -0.0451 0.0440 0.0010 -0.0332 -0.0422 -0.0063 0.0104 0.0480 75 O23 1s 0.1125 -0.8725 -0.0852 -0.2023 -0.0438 -0.0979 -0.0344 0.1601 -0.2740 -0.2133 76 O23 2px -0.0307 0.0777 0.1996 -0.0763 0.0101 0.0436 -0.0594 0.0670 -0.2628 -0.0026 77 O23 2px -0.0294 0.0345 0.5147 -0.2237 0.0216 0.0715 0.0076 -0.1319 0.4168 -0.0777 78 O23 2px -0.3941 0.8929 1.3082 -0.1767 0.0271 0.7770 -0.2724 0.2994 -0.3778 -0.0341 79 O23 2py -0.0163 0.1171 0.3247 -0.1455 0.0285 0.0126 -0.1690 -0.0640 0.2244 0.0148 80 O23 2py -0.0306 0.1929 0.7752 -0.3691 0.0517 0.0318 0.0773 0.0801 -0.2365 -0.1750 81 O23 2py -0.2237 2.1362 1.9689 -0.5339 0.2867 -0.0446 -0.3244 -0.2004 0.1784 -0.1205 82 O23 2pz -0.0512 -0.0665 0.1306 0.2617 -0.0492 -0.0101 -0.0075 -0.0329 -0.0014 0.0050 83 O23 2pz -0.0923 -0.1274 0.3175 0.6096 -0.0145 -0.1803 0.0459 0.0241 0.0119 -0.2774 84 O23 2pz 0.1982 1.2193 -0.1219 -1.0812 1.4759 -7.7091 -0.2693 -0.7283 -0.4701 3.3693 85 O23 3d2- 0.0001 -0.0178 -0.0190 0.0012 -0.0025 0.0020 0.0495 0.0114 -0.0175 -0.0549 86 O23 3d1- -0.0154 0.0043 -0.0199 -0.0334 0.0122 0.0125 -0.0039 0.0427 0.0137 0.0379 87 O23 3d0 0.0013 0.0119 0.0052 -0.0016 0.0035 -0.0122 -0.0593 -0.0048 0.0145 0.0792 88 O23 3d1+ 0.0238 0.0009 -0.0059 -0.0055 0.0268 0.0233 -0.0066 -0.0091 -0.0142 0.0039 89 O23 3d2+ 0.0072 -0.0133 0.0082 -0.0098 0.0021 -0.0218 -0.0331 -0.0260 0.0742 0.0419 90 N12 1s 0.0188 -0.0420 -0.0130 0.0077 0.0396 -0.0110 0.0619 0.0728 -0.0319 0.0814 91 N12 2px 0.0861 0.0404 -0.0299 -0.0061 0.0761 -0.0835 -0.2485 -0.0357 0.0171 -0.2549 92 N12 2px 1.1441 0.8727 0.0577 0.2165 -0.0673 -0.2480 0.2545 0.6817 -0.2465 0.5739 93 N12 2py -0.0380 -0.0313 -0.0784 -0.0528 0.0776 -0.1570 -0.4838 -0.3932 0.1776 -0.5069 94 N12 2py -1.0290 0.0045 0.1637 0.0877 -0.2577 -0.9128 0.3579 0.3584 -0.1635 1.0163 95 N12 2pz 0.0762 -0.0771 -0.0347 -0.0124 0.0788 -0.0406 -0.2414 -0.2713 0.0882 -0.3196 96 N12 2pz 0.3291 -0.2398 0.5583 0.4314 0.1335 0.6877 0.8105 0.4772 -0.1660 0.4234 97 N3 1s -0.0050 0.0393 -0.0233 -0.0193 -0.0195 0.0070 0.0157 -0.0775 0.0285 0.0275 98 N3 2px -0.0350 -0.0384 0.0450 0.0321 -0.0183 0.0766 0.1691 -0.2349 0.0971 0.1328 99 N3 2px -0.6566 -0.0802 -0.0421 -0.0398 0.1604 0.3438 -0.0252 0.4825 -0.1571 -0.3491 100 N3 2pz -0.0588 0.0546 -0.0313 -0.0460 -0.0020 -0.0909 -0.1310 0.4519 -0.1435 -0.2179 101 N3 2pz -0.3984 -0.3459 0.2960 -0.0496 -0.3238 0.2620 0.4319 -1.0418 0.3107 0.3104 102 N45 1s 0.0006 -0.0423 -0.0155 -0.0125 -0.0463 -0.0183 0.0710 -0.0436 -0.0654 -0.0253 103 N45 2px -0.0787 0.0013 -0.0115 0.0357 -0.0761 0.1151 -0.2976 0.0308 -0.0232 0.0688 104 N45 2px -1.2759 0.4306 -0.1036 -0.1191 0.1762 0.3197 0.3044 -0.4793 -0.5340 -0.2080 105 N45 2py 0.0124 -0.0702 -0.0168 0.0948 -0.1006 0.2273 -0.5302 0.2730 0.3721 0.1374 106 N45 2py 0.7051 -0.0406 -0.1379 -0.1417 0.1994 1.5456 0.4295 -0.1988 -0.2968 -0.3662 107 N45 2pz 0.0258 0.0820 0.0214 -0.0478 0.0772 -0.0021 0.2805 -0.1857 -0.2376 -0.0868 108 N45 2pz 0.0298 -0.2350 0.0253 0.5383 -0.0351 0.9702 -0.7643 0.4343 0.4748 0.1585 109 N6 1s 0.0010 0.0274 0.0062 0.0440 0.0266 0.0033 0.0336 0.0348 0.0804 -0.0136 110 N6 2px 0.0456 -0.0118 0.0011 -0.0979 0.0194 -0.0648 0.2972 0.1709 0.4329 -0.0849 111 N6 2px 0.6862 0.2508 0.0825 0.2328 -0.1234 -0.4476 -0.2643 -0.3219 -0.7035 0.2108 112 N6 2pz -0.0625 -0.0435 -0.0118 -0.0790 -0.0121 -0.0237 0.1316 0.1622 0.2901 -0.0367 113 N6 2pz -0.6922 0.0363 -0.1797 0.0575 -0.3899 0.2349 -0.3677 -0.3634 -0.5780 0.1034 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8180 0.8723 0.9483 1.0675 1.0772 1.1681 1.1838 1.1946 1.2198 1.2416 1 FE1 1s -0.0068 -0.0044 0.0001 0.0005 -0.0102 0.0027 -0.0266 -0.0483 -0.0044 -0.0174 2 FE1 1s -0.0043 -0.0066 -0.0045 -0.0016 -0.0182 0.0032 -0.0685 -0.1211 -0.0083 -0.0372 3 FE1 1s -0.0824 -0.0269 0.0248 0.0107 -0.0669 0.0204 -0.0656 -0.1341 -0.0261 -0.0832 4 FE1 1s 1.4876 0.3304 -0.2703 0.2548 1.0762 0.0201 0.4350 1.0107 0.0602 0.3769 5 FE1 1s -4.9511 -1.6184 1.2759 0.1389 -0.4657 0.1779 0.6377 1.6616 0.0101 0.1797 6 FE1 1s 0.0369 0.0197 0.0044 0.0805 -0.1969 0.0540 -0.0788 -0.1254 0.0960 0.2355 7 FE1 2px -0.0002 -0.0065 0.0050 0.0002 -0.0031 0.0003 0.0015 -0.0013 -0.0013 0.0091 8 FE1 2px -0.0016 -0.0493 0.0374 0.0014 -0.0236 0.0026 0.0116 -0.0100 -0.0100 0.0697 9 FE1 2px 0.0055 0.0178 -0.0138 0.0118 0.0073 -0.0141 -0.0252 0.0291 0.0048 -0.0502 10 FE1 2px -0.0085 0.0735 -0.2322 -0.3066 0.0134 0.4028 -0.0305 -0.2047 -0.0520 -0.0365 11 FE1 2px 0.0259 0.3578 -0.0451 0.1914 0.1370 -0.3719 -0.0387 0.0097 0.0947 -0.1596 12 FE1 2pz 0.0140 0.0013 -0.0035 -0.0038 0.0015 -0.0030 0.0010 -0.0009 -0.0031 -0.0053 13 FE1 2pz 0.1051 0.0094 -0.0264 -0.0295 0.0114 -0.0228 0.0076 -0.0076 -0.0237 -0.0405 14 FE1 2pz -0.0750 -0.0091 0.0120 0.0106 0.0077 0.0084 0.0392 0.0836 0.0275 0.0620 15 FE1 2pz -0.6622 -0.0803 0.0952 0.0245 -0.6647 0.1328 -0.8157 -1.5485 -0.0886 -0.4746 16 FE1 2pz 0.7123 0.1972 -0.1440 -0.2056 0.1979 -0.1213 -0.0612 -0.2408 -0.1174 -0.3938 17 FE1 3d0 -0.2523 -0.0428 0.0033 0.0418 0.0745 0.0562 -0.1648 -0.2875 -0.0054 -0.0667 18 FE1 3d0 0.4432 0.0741 -0.0003 -0.0708 -0.0843 -0.1240 0.4257 0.7663 0.0063 0.1788 19 FE1 3d0 0.9134 0.2243 -0.3792 -0.4475 0.3855 -0.2241 -0.0744 -0.4465 -0.0902 -0.4882 20 FE1 3d1+ 0.0314 -0.2864 -0.1745 -0.2468 0.1444 0.1141 0.1188 -0.1044 0.2346 0.1710 21 FE1 3d1+ -0.0555 0.4890 0.3900 0.5666 -0.3324 -0.2681 -0.3339 0.3008 -0.4706 -0.3640 22 FE1 3d1+ 0.1073 -0.4487 -0.6971 0.1530 -0.0430 0.0728 0.0400 0.1487 0.3569 0.4365 23 FE1 3d2+ 0.0311 -0.3454 -0.3218 0.2791 -0.1719 -0.0090 0.0531 0.0413 -0.1133 -0.0688 24 FE1 3d2+ -0.0640 0.7388 0.6467 -0.6209 0.4008 -0.0138 -0.1131 -0.1242 0.2506 0.1264 25 FE1 3d2+ 0.1749 -1.0921 -0.8841 0.5019 -0.4227 0.1396 -0.3077 0.2410 0.1418 0.1737 26 FE1 4f0 -0.0012 0.0005 -0.0008 0.0001 0.0012 -0.0010 0.0032 0.0052 -0.0014 -0.0008 27 FE1 4f1+ 0.0008 -0.0015 0.0011 0.0008 0.0003 -0.0011 -0.0029 0.0011 -0.0007 -0.0023 28 FE1 4f2+ 0.0002 -0.0022 -0.0003 -0.0026 0.0009 -0.0026 -0.0053 0.0001 -0.0003 0.0016 29 FE1 4f3+ 0.0010 0.0007 -0.0001 0.0015 -0.0005 0.0010 -0.0030 -0.0053 -0.0012 -0.0024 30 FE2 1s 0.0098 0.0043 -0.0044 -0.0054 0.0021 -0.0105 0.0280 0.0447 0.0007 0.0135 31 FE2 1s -0.0323 0.0025 -0.0080 -0.0105 0.0055 -0.0243 0.0683 0.1119 0.0004 0.0254 32 FE2 1s 0.2710 0.0475 -0.0254 -0.0340 -0.0021 -0.0400 0.0858 0.1229 0.0085 0.0770 33 FE2 1s -1.3881 -0.2805 0.2823 0.7218 0.4076 0.5371 -0.7248 -0.7609 -0.0057 -0.1813 34 FE2 1s 4.8958 1.4738 -1.2332 -0.0810 0.9079 -0.0977 -0.6654 -1.6789 -0.0939 -0.2572 35 FE2 1s -0.0148 0.0207 -0.0141 -0.1327 -0.0240 -0.0924 0.1017 0.1207 -0.0730 -0.2130 36 FE2 2px -0.0001 -0.0090 0.0005 -0.0023 -0.0002 -0.0026 0.0017 -0.0026 -0.0042 0.0046 37 FE2 2px -0.0008 -0.0676 0.0038 -0.0178 -0.0014 -0.0196 0.0128 -0.0197 -0.0321 0.0354 38 FE2 2px 0.0075 0.0243 -0.0100 0.0107 0.0038 0.0028 -0.0300 0.0109 0.0294 -0.0304 39 FE2 2px -0.0651 0.0852 0.2113 -0.2389 -0.0712 0.3379 0.1003 0.2300 -0.1425 0.1252 40 FE2 2px -0.0343 0.3405 -0.1215 0.1327 0.1493 -0.3399 0.0272 -0.0709 0.4142 -0.0844 41 FE2 2pz 0.0123 0.0020 -0.0017 0.0003 0.0027 0.0001 0.0002 0.0006 -0.0008 -0.0020 42 FE2 2pz 0.0924 0.0151 -0.0127 0.0024 0.0207 0.0013 0.0012 0.0045 -0.0059 -0.0153 43 FE2 2pz 0.0186 0.0040 0.0033 -0.0071 -0.0092 -0.0165 0.0432 0.0701 0.0050 0.0375 44 FE2 2pz -0.7083 -0.1484 0.1249 0.4783 0.1045 0.4591 -0.9540 -1.4425 -0.0408 -0.3782 45 FE2 2pz 0.2532 0.2093 -0.1695 -0.0218 0.1322 -0.0375 -0.0465 -0.1519 -0.0979 -0.2715 46 FE2 3d0 -0.3016 -0.0323 0.0047 0.0143 0.1245 -0.0188 0.1457 0.2812 -0.0215 0.0524 47 FE2 3d0 0.5605 0.0676 -0.0158 0.0153 -0.2157 0.0803 -0.4071 -0.7568 0.0413 -0.1454 48 FE2 3d0 -2.5356 -0.6031 0.4616 -0.0028 -0.3061 0.0615 0.1021 0.3637 0.1096 0.3030 49 FE2 3d1+ -0.0741 0.1647 -0.2138 0.0201 0.0412 -0.2104 0.0507 -0.0772 0.1523 0.1262 50 FE2 3d1+ 0.1295 -0.2332 0.4764 -0.0395 -0.0788 0.3850 0.0423 0.1010 -0.2855 -0.2305 51 FE2 3d1+ -0.0608 0.2881 -0.7960 0.0949 -0.0370 0.0301 0.1354 0.0230 -0.0991 0.6278 52 FE2 3d2+ 0.0983 -0.2338 0.4234 0.0742 -0.0393 -0.1047 0.1368 -0.0960 0.0781 -0.0486 53 FE2 3d2+ -0.1806 0.5377 -0.8546 -0.1368 0.1034 0.1287 -0.2363 0.1791 -0.0914 0.1610 54 FE2 3d2+ 0.1064 -0.9702 1.2356 -0.0819 -0.1375 -0.1290 -0.2191 0.2174 0.1999 -0.6365 55 FE2 4f0 0.0057 0.0009 -0.0007 -0.0005 0.0006 -0.0007 0.0028 0.0056 -0.0008 0.0000 56 FE2 4f1+ 0.0006 -0.0013 -0.0014 -0.0006 0.0017 -0.0014 -0.0013 0.0001 0.0028 0.0019 57 FE2 4f2+ 0.0000 0.0021 -0.0010 0.0020 -0.0004 0.0029 0.0042 -0.0029 0.0007 -0.0032 58 FE2 4f3+ 0.0007 0.0001 0.0000 -0.0002 0.0007 -0.0009 0.0031 0.0054 0.0003 0.0029 59 H1 1s 0.0838 0.0280 -0.0270 -0.0716 0.4423 0.7825 -0.4019 0.2856 -0.3703 -0.0279 60 H1 1s -0.1546 0.2787 -0.0173 0.4076 -0.7399 -1.8580 0.6923 -0.5447 0.8182 -0.0781 61 H23 1s 0.0968 -0.1294 0.1057 1.0066 1.2442 -0.1914 0.1512 -0.1302 0.1423 0.0597 62 H23 1s -0.1678 -0.1051 -0.1243 -2.3941 -2.5869 0.6546 -0.1489 0.1530 -0.6530 -0.1395 63 O1 1s -0.0079 0.0139 -0.0048 -0.0835 0.0301 0.1362 0.0238 -0.0119 -0.0240 0.0344 64 O1 1s 0.1043 0.0903 -0.0244 0.0296 0.1024 0.1901 -0.1014 0.0677 -0.1740 0.0058 65 O1 2px 0.0344 -0.0565 0.0030 -0.0785 -0.0966 -0.1626 0.0624 -0.0603 0.2112 -0.0405 66 O1 2px -0.0900 0.0029 0.0051 -0.2289 0.1953 0.4012 0.0721 -0.0174 -0.1819 0.1759 67 O1 2px -0.1143 -0.1931 0.0361 -0.5593 0.4388 1.3991 -0.3930 0.3034 -0.6533 0.1518 68 O1 2pz -0.0078 -0.0096 -0.0763 0.0459 -0.0282 -0.0085 0.0394 0.1647 -0.0590 0.0455 69 O1 2pz -0.1306 0.0036 0.0828 0.1486 -0.1271 0.0686 -0.2046 -0.1986 -0.1640 -0.2766 70 O1 2pz 1.9064 0.5488 0.3220 -0.3498 0.4034 -0.1685 -0.0782 -0.4649 0.1046 -0.2484 71 O1 3d0 -0.0365 0.0307 -0.0035 -0.0037 -0.0017 -0.0571 0.0091 -0.0139 0.0401 0.0052 72 O1 3d1+ -0.0156 0.0006 -0.0027 0.0423 -0.0336 0.0198 -0.0398 -0.0020 -0.0546 -0.0383 73 O1 3d2+ 0.0290 -0.0036 -0.0031 -0.0231 0.0643 0.1226 -0.0679 0.0470 -0.0351 -0.0071 74 O23 1s -0.0126 -0.0029 -0.0022 0.1268 -0.0119 -0.1271 -0.0482 0.0265 0.0539 -0.0168 75 O23 1s 0.1645 -0.0791 0.0459 0.3018 0.4050 -0.0709 -0.0005 -0.0295 0.1350 -0.0095 76 O23 2px -0.0696 0.1796 0.0018 0.1900 0.1821 0.5963 0.8284 -0.3512 -0.1127 -0.0437 77 O23 2px 0.1496 -0.2163 -0.0042 -0.3269 -0.1522 -0.8548 -1.3158 0.5595 0.2630 0.0418 78 O23 2px 0.2165 -1.5822 0.2845 -0.8415 -1.1945 1.0530 0.1604 0.0789 -0.5959 -0.0357 79 O23 2py 0.0337 -0.2156 0.0412 0.2115 0.4580 -0.2502 -0.5432 0.2392 0.3039 0.0525 80 O23 2py 0.0561 0.2271 -0.0402 -0.5287 -0.4337 0.6015 1.0214 -0.5126 -0.5621 0.0102 81 O23 2py 0.0972 0.9228 -0.2367 -1.2970 -1.1192 0.3130 -0.1831 0.0913 -0.3087 0.1534 82 O23 2pz 0.0044 -0.0054 0.1069 -0.1152 0.0803 -0.1048 0.3379 0.5400 0.1955 0.4431 83 O23 2pz -0.2692 -0.0795 -0.0799 -0.0107 -0.0195 0.1643 -0.6238 -1.2957 -0.1397 -0.8089 84 O23 2pz 4.1183 1.1197 -1.7626 0.1525 0.4310 -0.0973 -0.0862 -0.4126 0.0426 0.7046 85 O23 3d2- 0.0544 -0.0607 0.0213 0.1524 0.1472 -0.0045 0.0923 -0.0508 -0.0011 0.0005 86 O23 3d1- 0.0357 0.0186 0.0446 0.0256 -0.0182 -0.0068 0.0340 0.1396 -0.0551 0.0004 87 O23 3d0 -0.0571 -0.0391 0.0018 -0.0405 -0.0741 0.0274 0.0051 0.0029 -0.0375 -0.0133 88 O23 3d1+ 0.0058 -0.0187 -0.0996 0.0152 -0.0076 -0.0040 0.0202 0.0782 -0.0352 0.0077 89 O23 3d2+ 0.0007 -0.0982 0.0071 -0.0770 -0.0971 0.0940 0.0864 -0.0305 -0.0023 -0.0195 90 N12 1s 0.0452 -0.0172 -0.0061 -0.0096 0.0011 0.0044 -0.0080 0.0102 0.0068 0.0185 91 N12 2px -0.1630 0.1187 0.1148 0.1762 -0.1237 0.2192 -0.0743 0.0125 0.4676 -0.1863 92 N12 2px 0.2535 0.2431 0.1471 -0.1205 0.0395 -0.1714 0.0816 -0.1920 -0.4639 0.0340 93 N12 2py -0.2773 0.0303 -0.0705 0.1197 -0.0272 -0.2039 -0.0035 -0.2286 -0.3787 0.1877 94 N12 2py 0.5705 -0.2499 -0.4326 -0.0135 -0.1823 0.1529 -0.3479 -0.0305 0.2435 -0.1500 95 N12 2pz -0.1273 0.0912 0.0898 0.0957 0.0142 -0.0093 0.1403 0.2778 -0.1047 -0.4306 96 N12 2pz 0.3413 0.0196 0.0722 0.1005 -0.0748 0.1706 -0.0265 -0.0425 0.0307 0.5771 97 N3 1s 0.0176 0.0302 -0.0105 0.0144 0.0005 -0.0005 0.0117 0.0009 0.0015 0.0019 98 N3 2px 0.1066 0.0362 -0.1525 -0.2492 0.2846 -0.3469 0.1490 -0.0788 -0.3080 -0.4314 99 N3 2px -0.2267 -0.2353 0.0102 0.3883 -0.3419 0.2933 -0.1679 0.3375 0.1233 0.4060 100 N3 2pz -0.0991 -0.2210 0.0234 -0.3781 0.2405 -0.1480 0.0166 -0.0652 -0.0801 -0.1633 101 N3 2pz 0.2769 0.2696 -0.2039 0.4927 -0.1732 0.0923 -0.0106 0.1904 0.2431 0.4389 102 N45 1s -0.0699 -0.0462 0.0169 -0.0044 -0.0114 0.0059 -0.0207 0.0071 -0.0098 -0.0033 103 N45 2px 0.2068 0.1229 -0.1215 0.0078 0.0306 0.0699 0.1110 0.1803 0.5472 -0.5034 104 N45 2px -0.6202 -0.0496 -0.1555 -0.0127 -0.0869 -0.0557 0.1124 -0.0803 -0.4469 0.6417 105 N45 2py 0.4077 0.1927 0.0521 0.0004 0.0660 -0.2178 0.2072 -0.0307 -0.3954 0.3332 106 N45 2py -1.0224 -0.6177 0.5754 -0.1793 -0.2385 0.0329 -0.1544 0.4536 0.3208 -0.3176 107 N45 2pz -0.3040 -0.2010 0.1548 -0.1160 -0.0551 -0.0720 0.0699 0.2725 -0.3064 0.0097 108 N45 2pz 0.1944 0.1193 0.0611 0.0048 0.0115 -0.0710 -0.0393 -0.0863 0.3803 0.0921 109 N6 1s -0.0360 0.0262 -0.0029 0.0059 0.0031 -0.0025 0.0145 -0.0113 0.0107 -0.0049 110 N6 2px -0.2464 0.1373 0.0527 0.0570 0.0269 -0.1047 0.0798 -0.1797 0.0280 0.2660 111 N6 2px 0.5930 -0.1857 0.1249 -0.0478 0.0326 0.0567 -0.2368 0.0005 -0.0666 -0.2474 112 N6 2pz -0.1542 0.0991 -0.0932 0.0150 -0.0193 0.0024 0.1479 0.1010 0.1822 -0.3862 113 N6 2pz 0.0973 -0.1264 -0.0587 -0.0411 -0.0832 0.0705 -0.0019 -0.0061 -0.1776 0.5493 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2562 1.2597 1.2863 1.2893 1.3080 1.3503 1.3712 1.4433 1.5573 2.0768 1 FE1 1s -0.0038 0.0016 -0.0085 0.0044 -0.0035 0.0181 0.0121 -0.0002 0.0220 -0.0603 2 FE1 1s 0.0060 0.0030 -0.0290 0.0022 -0.0260 0.0749 0.0288 0.0193 0.0198 -0.2201 3 FE1 1s -0.0858 0.0073 0.0122 0.0542 0.0723 -0.0956 0.0385 -0.1023 0.2507 0.1251 4 FE1 1s 0.1283 -0.0356 -0.3142 -0.3152 -0.4386 0.4903 -0.1351 0.5792 -1.5711 0.2919 5 FE1 1s -0.5225 -0.1167 0.3965 -0.4816 0.4533 -4.4530 -2.2619 -2.9320 -0.3164 0.3127 6 FE1 1s 0.1998 -0.0104 0.0354 -0.1093 -0.0883 -0.2513 -0.0939 -0.1222 0.0662 -0.0163 7 FE1 2px -0.0018 0.0008 0.0009 -0.0045 0.0079 -0.0155 0.0351 0.0022 -0.0124 -0.0050 8 FE1 2px -0.0142 0.0063 0.0070 -0.0349 0.0603 -0.1197 0.2705 0.0175 -0.0961 -0.0394 9 FE1 2px 0.0254 0.0023 -0.0131 0.0381 -0.0443 0.1306 -0.2282 -0.0606 0.0954 0.0448 10 FE1 2px -0.2598 0.0229 0.0203 -0.0776 0.0465 -0.8023 0.1647 0.9916 -0.1202 0.0149 11 FE1 2px -0.1015 -0.3729 0.2671 -0.1172 -0.1263 0.1176 0.2211 -0.0989 -0.0372 0.0145 12 FE1 2pz -0.0037 -0.0015 0.0004 0.0009 0.0006 -0.0109 -0.0038 -0.0116 0.0166 -0.0550 13 FE1 2pz -0.0285 -0.0117 0.0028 0.0070 0.0048 -0.0841 -0.0292 -0.0895 0.1296 -0.4357 14 FE1 2pz 0.0300 0.0002 0.0018 -0.0244 -0.0097 0.0283 -0.0110 0.0668 -0.2002 0.5218 15 FE1 2pz -0.1514 0.0198 -0.0726 0.2624 0.1514 0.2452 0.3593 -0.2198 1.0600 -0.4103 16 FE1 2pz -0.0819 0.0562 0.1775 0.3805 0.2762 0.9970 0.4137 0.5709 -0.0435 0.0128 17 FE1 3d0 0.0184 0.0421 0.0051 0.0628 0.0142 0.2337 0.1282 0.1166 0.0814 0.0208 18 FE1 3d0 -0.0459 -0.0927 0.0007 -0.1612 -0.0353 -0.6328 -0.3278 -0.3113 -0.1723 -0.0575 19 FE1 3d0 -0.1312 -0.0130 0.2117 0.4117 0.3242 0.9954 0.2177 0.5331 -0.9129 0.0305 20 FE1 3d1+ -0.1120 -0.0313 -0.0175 -0.0168 0.0772 -0.0171 0.0740 -0.0099 -0.0043 -0.0250 21 FE1 3d1+ 0.3057 0.0866 -0.0282 0.0816 -0.1888 0.2429 -0.4167 -0.1230 0.0783 0.0668 22 FE1 3d1+ -0.4296 -0.2170 0.3457 0.2539 0.0076 0.4636 0.2530 -0.5497 0.0108 -0.1081 23 FE1 3d2+ 0.0060 0.0422 0.0740 0.0731 -0.0845 0.0368 -0.0081 -0.0347 -0.0044 0.0045 24 FE1 3d2+ -0.0449 -0.1235 -0.1299 -0.2231 0.2194 -0.2223 0.1777 0.1868 -0.0298 -0.0104 25 FE1 3d2+ -0.6468 -0.0807 0.5270 0.4256 -0.4311 0.1343 -0.4366 0.2058 0.0597 0.0664 26 FE1 4f0 -0.0032 -0.0014 0.0001 -0.0010 0.0003 -0.0125 -0.0032 -0.0092 0.0072 -0.0050 27 FE1 4f1+ 0.0018 -0.0036 -0.0006 -0.0008 -0.0025 0.0053 -0.0121 0.0002 0.0041 -0.0017 28 FE1 4f2+ -0.0023 0.0001 -0.0005 -0.0013 0.0030 -0.0098 0.0075 0.0097 -0.0029 0.0022 29 FE1 4f3+ -0.0030 -0.0004 -0.0027 0.0003 0.0005 -0.0048 -0.0003 -0.0061 0.0059 -0.0080 30 FE2 1s 0.0003 0.0006 -0.0010 -0.0077 -0.0089 -0.0182 -0.0007 0.0007 0.0243 -0.0468 31 FE2 1s -0.0198 -0.0056 -0.0242 -0.0247 -0.0288 -0.0568 -0.0167 -0.0122 0.0232 -0.1703 32 FE2 1s 0.1017 0.0334 0.1021 0.0043 0.0056 0.0083 0.0738 0.0753 0.2691 0.0968 33 FE2 1s -0.3333 -0.1078 -0.6165 -0.1564 -0.1862 0.0032 -0.4060 -0.3826 -1.6739 0.2015 34 FE2 1s 0.6381 0.2191 0.0457 0.7243 -0.1760 4.3644 2.2587 2.8830 0.5205 -0.2311 35 FE2 1s -0.2346 -0.0082 -0.1356 0.0574 0.0293 0.2458 0.1384 0.1257 0.0930 -0.0746 36 FE2 2px 0.0002 0.0009 -0.0013 -0.0015 0.0072 -0.0147 0.0346 0.0007 -0.0109 -0.0097 37 FE2 2px 0.0018 0.0073 -0.0098 -0.0112 0.0550 -0.1127 0.2667 0.0049 -0.0849 -0.0769 38 FE2 2px -0.0216 0.0004 0.0136 -0.0054 -0.0430 0.0711 -0.2480 0.0385 0.0845 0.0908 39 FE2 2px 0.2928 0.0756 0.0391 0.1141 -0.0407 0.4010 0.6913 -0.9531 -0.1548 -0.0391 40 FE2 2px 0.1009 -0.0050 -0.2389 0.1803 0.0597 -0.1514 0.0671 0.1200 -0.0105 -0.0030 41 FE2 2pz -0.0043 -0.0016 -0.0024 -0.0008 0.0006 -0.0093 -0.0060 -0.0097 -0.0171 0.0442 42 FE2 2pz -0.0329 -0.0127 -0.0189 -0.0061 0.0045 -0.0718 -0.0461 -0.0754 -0.1329 0.3504 43 FE2 2pz 0.0336 0.0157 0.0331 -0.0052 -0.0067 0.0014 0.0338 0.0494 0.1985 -0.4139 44 FE2 2pz -0.2043 -0.0533 -0.3489 0.1524 0.0111 0.5102 -0.0275 -0.1253 -1.0443 0.1610 45 FE2 2pz -0.3141 0.0116 -0.4776 0.0376 -0.1938 1.0173 0.5751 0.6011 0.2028 -0.1879 46 FE2 3d0 -0.0089 -0.0189 0.0462 -0.0349 0.0128 -0.2585 -0.0890 -0.1240 0.0667 0.0229 47 FE2 3d0 0.0255 0.0520 -0.1160 0.1019 -0.0269 0.6911 0.2642 0.3352 -0.1320 -0.0748 48 FE2 3d0 0.4102 -0.0296 0.5323 -0.0510 0.2138 -0.8809 -0.8187 -0.5777 -0.9988 -0.0335 49 FE2 3d1+ -0.1926 0.3976 0.0728 0.1044 -0.1569 0.0237 -0.1230 -0.0177 0.0043 0.0294 50 FE2 3d1+ 0.4255 -0.6466 -0.1553 -0.1551 0.3122 -0.1077 0.5677 -0.0886 -0.0859 -0.0677 51 FE2 3d1+ -0.4558 0.0049 0.3090 0.3169 -0.1264 0.5153 0.1557 -0.5357 -0.0415 0.0906 52 FE2 3d2+ -0.0464 0.3147 0.0385 0.0461 -0.1339 -0.0504 -0.0809 0.0282 -0.0030 0.0101 53 FE2 3d2+ 0.0788 -0.5500 -0.0844 -0.0406 0.2935 0.0963 0.3779 -0.1598 -0.0399 -0.0154 54 FE2 3d2+ 0.6298 0.6054 -0.2534 0.0285 -0.4080 0.0514 -0.4931 -0.2664 0.0742 0.0494 55 FE2 4f0 -0.0030 -0.0024 -0.0006 -0.0014 0.0009 -0.0106 -0.0066 -0.0085 -0.0084 0.0060 56 FE2 4f1+ -0.0012 -0.0012 -0.0010 0.0019 -0.0014 0.0056 -0.0116 -0.0009 0.0036 -0.0009 57 FE2 4f2+ -0.0009 -0.0004 0.0002 0.0004 -0.0014 -0.0013 -0.0121 0.0084 0.0031 -0.0018 58 FE2 4f3+ 0.0020 0.0011 0.0010 -0.0012 -0.0016 0.0036 0.0028 0.0057 0.0065 -0.0074 59 H1 1s -0.0331 0.4754 0.0651 0.1739 -0.3392 0.0337 -0.2275 -0.0168 0.3343 0.0646 60 H1 1s 0.0584 -0.9291 -0.0174 -0.3009 0.8010 0.2697 -0.3460 -0.0642 1.1926 0.0891 61 H23 1s -0.0339 -0.2249 -0.0860 -0.1316 0.2129 -0.1498 0.4828 0.0005 0.5410 0.1090 62 H23 1s 0.1627 0.7768 0.7178 0.5595 -0.2474 -0.6794 0.8070 -0.1048 1.9030 -0.1591 63 O1 1s 0.0110 -0.0530 -0.0346 -0.0261 0.0260 0.0021 0.0342 0.0140 -0.2729 -0.4742 64 O1 1s -0.0113 0.2365 0.0655 0.0324 -0.0087 -0.0750 0.1444 0.0070 -0.1911 -0.7264 65 O1 2px 0.0392 -0.3212 -0.0394 -0.0400 0.1232 0.2479 -0.5248 -0.0397 0.6862 0.0211 66 O1 2px -0.0094 0.0595 -0.0804 -0.0892 0.0201 -0.4688 1.1584 0.1103 -1.9460 -0.0768 67 O1 2px 0.0313 0.5196 0.0569 0.1638 -0.2845 -0.0613 -0.0882 0.0217 -0.8092 0.0531 68 O1 2pz 0.0622 -0.0867 0.1829 -0.1690 -0.0598 -0.1148 -0.0761 0.9540 0.0368 -0.0037 69 O1 2pz 0.0529 -0.0574 -0.3634 0.3412 0.1625 0.3647 0.2266 -1.7873 -0.0724 -0.0051 70 O1 2pz 0.5923 0.3142 -0.0227 -0.4199 -0.2503 0.8468 0.4304 1.3105 0.1402 -0.0344 71 O1 3d0 0.0038 -0.0543 -0.0033 -0.0201 0.0508 -0.0155 0.0562 0.0012 -0.0251 -0.0991 72 O1 3d1+ 0.0380 -0.0530 -0.0101 0.0049 0.0128 0.0455 0.0346 -0.1220 -0.0091 0.0199 73 O1 3d2+ -0.0017 0.0427 0.0036 0.0193 -0.0383 0.0195 -0.0614 -0.0044 0.0711 -0.0348 74 O23 1s -0.0198 0.0305 -0.0393 -0.0039 -0.0701 0.1058 -0.1938 0.0228 -0.6059 -0.0313 75 O23 1s 0.0169 -0.1569 -0.0256 0.0172 0.0038 0.1504 -0.2585 0.0184 -0.4901 -0.1570 76 O23 2px 0.0762 -0.2053 -0.1101 -0.0537 -0.0261 0.2664 -0.4952 0.0166 -0.4059 -0.0312 77 O23 2px -0.1101 0.2424 0.2344 0.0801 0.1711 -0.5753 1.1189 -0.0521 1.4314 -0.0135 78 O23 2px 0.1082 0.5453 0.1801 0.3900 -0.7122 0.0070 -0.6768 -0.0785 0.9369 -0.0810 79 O23 2py -0.0407 -0.2342 -0.1883 -0.1000 0.0039 0.3191 -0.5988 0.0190 -0.7174 -0.0769 80 O23 2py 0.1197 0.1783 0.3747 0.1453 0.2371 -0.8823 1.7840 -0.0581 2.4109 0.0634 81 O23 2py -0.0260 0.2141 0.0437 -0.0473 0.1622 -0.3899 0.8282 -0.0195 1.2679 -0.3518 82 O23 2pz 0.5701 0.2289 0.1014 0.0480 -0.1349 0.8629 0.3624 -0.0246 0.0320 -0.0039 83 O23 2pz -1.3152 -0.2095 -0.1995 -0.0649 0.2465 -1.5572 -0.6900 0.1956 -0.0663 -0.0034 84 O23 2pz 0.4982 -0.1454 0.1724 0.7245 -0.2273 2.8538 1.5370 1.5343 0.2165 -0.0119 85 O23 3d2- 0.0011 -0.0199 -0.0035 -0.0124 0.0225 -0.0356 0.1075 0.0035 0.0690 -0.3300 86 O23 3d1- 0.1057 -0.0451 0.0146 -0.0146 -0.0056 0.0924 0.0495 -0.0677 -0.0005 -0.0373 87 O23 3d0 0.0060 0.0564 0.0292 0.0334 -0.0384 0.0221 -0.0879 -0.0043 -0.0064 -0.9766 88 O23 3d1+ 0.0358 -0.0369 0.0230 -0.0059 -0.0054 0.0341 0.0181 0.0051 0.0003 0.0034 89 O23 3d2+ 0.0175 -0.0303 0.0017 0.0007 0.0015 0.0110 -0.0175 0.0037 -0.0658 0.6117 90 N12 1s 0.0013 0.0057 -0.0166 -0.0020 -0.0056 -0.0026 -0.0174 0.0044 -0.0087 0.0010 91 N12 2px -0.2139 -0.4033 0.5974 -0.2604 -0.7814 0.0460 0.2069 -0.1570 0.0470 -0.0353 92 N12 2px 0.4692 0.3901 -0.7763 0.2088 0.8191 0.1818 -0.1324 0.0554 -0.1338 0.0253 93 N12 2py 0.4803 0.1371 -0.4777 -0.1971 -0.1711 -0.1405 -0.0496 0.0238 0.1215 -0.0371 94 N12 2py -0.5832 -0.0836 0.4748 0.3553 0.0316 0.3703 -0.0610 0.2465 -0.2776 0.0009 95 N12 2pz -0.3619 0.0856 0.4198 0.4862 0.7217 0.2612 0.0350 0.1010 -0.0535 -0.0311 96 N12 2pz 0.5964 0.0718 -0.5498 -0.6358 -0.8906 -0.3806 -0.0581 0.1735 0.3245 0.0907 97 N3 1s -0.0002 -0.0092 0.0022 -0.0079 -0.0027 -0.0017 0.0121 -0.0023 -0.0048 -0.0006 98 N3 2px 0.1561 -0.0907 0.2148 -0.0207 -0.2472 0.0283 0.0106 -0.0459 -0.0891 0.0215 99 N3 2px -0.1386 0.1679 -0.1755 0.0826 0.1755 -0.1565 -0.2215 0.0311 0.2122 0.0233 100 N3 2pz 0.0624 0.0158 0.0841 0.0347 -0.0552 0.0318 -0.0303 0.0022 -0.0036 -0.0009 101 N3 2pz -0.0551 -0.1342 -0.0770 -0.1265 -0.0672 0.0740 0.1772 -0.1013 0.1483 -0.0153 102 N45 1s -0.0066 -0.0029 -0.0049 -0.0095 -0.0058 0.0152 -0.0131 -0.0045 -0.0113 0.0007 103 N45 2px 0.2667 -0.0433 -0.5619 0.7148 -0.2697 -0.2405 0.1101 0.1685 0.0548 -0.0273 104 N45 2px -0.5227 -0.0382 0.6734 -0.7282 0.2880 0.0768 -0.2703 -0.0661 -0.1693 0.0345 105 N45 2py -0.6493 -0.0524 -0.0937 -0.0210 -0.1921 0.1747 0.0664 -0.0101 0.1131 -0.0264 106 N45 2py 0.6981 0.3196 0.0812 -0.0616 0.0243 -0.3054 -0.4209 -0.2891 -0.3103 0.0064 107 N45 2pz -0.6049 -0.3805 -0.6104 0.2762 -0.3807 0.2568 0.1808 0.1456 0.0417 0.0231 108 N45 2pz 0.9551 0.2510 0.7520 -0.2459 0.4560 -0.3982 -0.2993 0.0871 -0.2548 -0.0902 109 N6 1s -0.0024 0.0025 -0.0106 0.0050 0.0015 -0.0052 0.0102 0.0054 -0.0076 -0.0003 110 N6 2px 0.0608 -0.0443 0.1420 0.4356 -0.1137 -0.0937 -0.0568 0.0331 -0.0758 0.0104 111 N6 2px -0.0825 0.2574 -0.0887 -0.3784 -0.0116 0.2831 0.0017 -0.0372 0.2201 0.0174 112 N6 2pz -0.1844 0.3399 -0.2864 -0.4717 0.0416 0.1343 0.0853 0.0269 0.0181 -0.0052 113 N6 2pz 0.2359 -0.1720 0.5255 0.4657 -0.0679 0.0082 -0.1372 -0.1464 -0.1443 0.0134 Orbital 81 82 83 Energy 2.1161 2.1491 2.1954 1 FE1 1s 0.0516 0.0151 -0.1388 2 FE1 1s 0.1900 0.0506 -0.5108 3 FE1 1s -0.1070 -0.0097 0.2803 4 FE1 1s -0.1565 -0.1851 0.8187 5 FE1 1s -0.3176 -0.5928 4.7483 6 FE1 1s -0.0044 -0.0628 0.4708 7 FE1 2px 0.0096 0.0524 0.0186 8 FE1 2px 0.0765 0.4165 0.1485 9 FE1 2px -0.0919 -0.5010 -0.1709 10 FE1 2px 0.1030 0.5871 0.0120 11 FE1 2px 0.0359 0.2210 0.0231 12 FE1 2pz 0.0337 0.0053 -0.0807 13 FE1 2pz 0.2676 0.0418 -0.6422 14 FE1 2pz -0.3309 -0.0616 0.8435 15 FE1 2pz 0.3800 0.2982 -2.2071 16 FE1 2pz 0.0514 0.1854 -1.4665 17 FE1 3d0 -0.0067 0.0061 -0.0311 18 FE1 3d0 0.0187 -0.0312 0.1875 19 FE1 3d0 -0.0931 -0.0533 0.4681 20 FE1 3d1+ -0.0480 0.0138 -0.0205 21 FE1 3d1+ 0.0832 -0.0821 0.0784 22 FE1 3d1+ -0.0786 -0.0152 0.0213 23 FE1 3d2+ -0.0514 -0.0659 -0.0111 24 FE1 3d2+ 0.1510 0.1697 0.0065 25 FE1 3d2+ 0.1899 0.3168 0.0652 26 FE1 4f0 0.0038 0.0000 0.0012 27 FE1 4f1+ -0.0016 -0.0035 0.0011 28 FE1 4f2+ 0.0117 0.0111 -0.0007 29 FE1 4f3+ 0.0060 0.0024 -0.0126 30 FE2 1s 0.0348 -0.0194 0.1091 31 FE2 1s 0.1285 -0.0681 0.3886 32 FE2 1s -0.0735 0.0266 -0.1663 33 FE2 1s -0.0303 0.1579 -1.0543 34 FE2 1s 0.1806 0.6076 -4.6287 35 FE2 1s 0.0532 0.0616 -0.4777 36 FE2 2px 0.0089 -0.0500 0.0010 37 FE2 2px 0.0713 -0.3976 0.0078 38 FE2 2px -0.0868 0.4786 -0.0184 39 FE2 2px 0.0947 -0.5853 0.0427 40 FE2 2px 0.0350 -0.2119 -0.0123 41 FE2 2pz -0.0225 0.0082 -0.0716 42 FE2 2pz -0.1790 0.0650 -0.5700 43 FE2 2pz 0.2175 -0.0907 0.7522 44 FE2 2pz -0.0906 0.3129 -2.1557 45 FE2 2pz 0.1184 0.1879 -1.4486 46 FE2 3d0 -0.0076 -0.0066 0.0252 47 FE2 3d0 0.0331 0.0325 -0.1825 48 FE2 3d0 0.0136 0.0363 -0.4271 49 FE2 3d1+ 0.0518 0.0158 -0.0123 50 FE2 3d1+ -0.0942 -0.0858 0.0329 51 FE2 3d1+ 0.0884 -0.0221 -0.0139 52 FE2 3d2+ -0.0456 0.0693 -0.0154 53 FE2 3d2+ 0.1372 -0.1766 0.0412 54 FE2 3d2+ 0.1821 -0.3239 0.0297 55 FE2 4f0 -0.0043 0.0006 0.0003 56 FE2 4f1+ -0.0017 0.0041 0.0000 57 FE2 4f2+ -0.0106 0.0115 -0.0020 58 FE2 4f3+ 0.0046 -0.0025 0.0127 59 H1 1s 0.0524 0.0031 0.0197 60 H1 1s 0.2679 0.0047 0.0732 61 H23 1s -0.0359 -0.0005 -0.0464 62 H23 1s -0.2709 0.0091 0.0318 63 O1 1s -0.4978 0.0168 -0.0549 64 O1 1s -0.7159 0.0178 -0.1245 65 O1 2px 0.0152 0.0075 0.0360 66 O1 2px -0.1749 -0.0151 -0.0829 67 O1 2px -0.2566 -0.0100 -0.0745 68 O1 2pz 0.0016 -0.0032 -0.0225 69 O1 2pz 0.0003 -0.1367 -0.0588 70 O1 2pz -0.0018 -0.4691 -0.4025 71 O1 3d0 0.2468 -0.0217 -0.0602 72 O1 3d1+ -0.0159 0.1769 0.3524 73 O1 3d2+ 0.1711 -0.0127 -0.0237 74 O23 1s 0.9383 -0.0359 -0.0479 75 O23 1s 1.5561 -0.0548 -0.0679 76 O23 2px -0.0420 0.0010 -0.0019 77 O23 2px 0.1067 0.0010 0.0000 78 O23 2px 0.0747 -0.0117 0.0395 79 O23 2py 0.0266 0.0012 0.0319 80 O23 2py -0.0230 -0.0031 -0.1005 81 O23 2py -0.2147 0.0169 0.0256 82 O23 2pz -0.0004 -0.0245 0.0311 83 O23 2pz 0.0221 0.2553 -0.3396 84 O23 2pz 0.0030 0.6248 -0.6745 85 O23 3d2- 0.5920 -0.0013 0.1455 86 O23 3d1- 0.0312 -0.2524 -0.8179 87 O23 3d0 0.2086 0.0225 0.1531 88 O23 3d1+ 0.0591 1.2246 -0.2611 89 O23 3d2+ 0.9530 -0.0383 0.0494 90 N12 1s -0.0004 -0.0012 -0.0014 91 N12 2px 0.0122 -0.0013 -0.0483 92 N12 2px -0.0877 -0.1374 -0.1075 93 N12 2py 0.0259 0.0139 -0.0927 94 N12 2py 0.0810 0.1199 -0.0864 95 N12 2pz 0.0084 0.0090 -0.0523 96 N12 2pz -0.0055 -0.0345 -0.0385 97 N3 1s 0.0015 0.0012 -0.0029 98 N3 2px -0.0237 -0.0045 0.0689 99 N3 2px 0.0184 0.0109 0.0734 100 N3 2pz 0.0178 -0.0030 -0.0351 101 N3 2pz -0.0312 0.0359 0.0038 102 N45 1s 0.0001 0.0006 0.0017 103 N45 2px 0.0035 0.0039 0.0524 104 N45 2px -0.0785 0.1252 0.0208 105 N45 2py 0.0126 -0.0141 0.0839 106 N45 2py 0.0756 -0.1304 0.1273 107 N45 2pz -0.0025 0.0102 -0.0548 108 N45 2pz 0.0154 -0.0418 -0.0041 109 N6 1s 0.0004 -0.0012 0.0007 110 N6 2px -0.0136 0.0085 -0.0522 111 N6 2px 0.0191 -0.0094 -0.0628 112 N6 2pz -0.0126 0.0019 -0.0245 113 N6 2pz 0.0389 0.0222 -0.0119 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.0721 -3.0582 -1.7053 -1.0749 -0.9596 -0.8721 -0.7960 -0.7822 -0.7459 -0.9959 1 FE1 2py -0.1107 0.0030 -0.0044 -0.0060 -0.0069 -0.0001 0.0053 0.0065 0.0007 -0.0011 2 FE1 2py -0.7321 0.0201 -0.0302 -0.0423 -0.0485 -0.0004 0.0380 0.0466 0.0047 -0.0081 3 FE1 2py -0.3972 0.0105 -0.0095 -0.0202 -0.0182 0.0013 0.0352 0.0421 0.0164 0.0014 4 FE1 2py -0.0075 0.0027 0.0093 0.0141 0.0410 -0.0080 -0.0805 -0.0183 -0.0105 0.0120 5 FE1 2py -0.0008 0.0019 -0.0019 0.0088 0.0094 -0.0241 -0.0915 -0.2352 -0.0763 -0.0168 6 FE1 3d2- 0.0049 -0.0001 -0.0092 -0.0169 -0.0299 -0.0176 -0.0276 -0.0340 0.0142 -0.5610 7 FE1 3d2- 0.0017 0.0000 -0.0066 -0.0065 -0.0197 -0.0161 -0.0290 -0.0434 0.0069 -0.1777 8 FE1 3d2- -0.0001 0.0018 0.0011 -0.0205 0.0020 0.0091 -0.0833 -0.0019 -0.0570 -0.0162 9 FE1 3d1- 0.0019 -0.0001 -0.0147 -0.0401 -0.0277 -0.0025 -0.0192 -0.0447 -0.0384 0.6045 10 FE1 3d1- 0.0004 0.0007 -0.0105 -0.0168 -0.0160 0.0002 -0.0282 -0.0648 -0.0431 0.1901 11 FE1 3d1- 0.0001 -0.0043 0.0081 -0.0005 -0.0112 -0.0115 -0.0532 -0.2131 -0.0725 -0.0311 12 FE1 4f3- 0.0018 -0.0001 0.0001 0.0001 0.0002 -0.0001 -0.0004 -0.0003 0.0006 0.0012 13 FE1 4f2- 0.0019 -0.0001 0.0008 0.0013 0.0013 0.0008 0.0002 -0.0002 -0.0013 -0.0013 14 FE1 4f1- 0.0020 -0.0001 0.0006 0.0015 -0.0002 -0.0003 0.0000 -0.0001 0.0002 -0.0007 15 FE2 2py -0.0029 -0.1109 -0.0044 -0.0058 0.0074 0.0014 0.0067 -0.0043 0.0005 -0.0007 16 FE2 2py -0.0195 -0.7352 -0.0308 -0.0410 0.0526 0.0098 0.0475 -0.0305 0.0038 -0.0047 17 FE2 2py -0.0104 -0.3931 -0.0096 -0.0199 0.0209 0.0046 0.0446 -0.0278 0.0147 -0.0009 18 FE2 2py -0.0001 -0.0136 0.0068 0.0142 -0.0448 -0.0037 -0.0470 -0.0230 -0.0082 -0.0045 19 FE2 2py 0.0000 -0.0023 -0.0057 0.0111 -0.0158 0.0050 -0.1761 0.2034 -0.0849 -0.0020 20 FE2 3d2- 0.0000 0.0019 -0.0069 0.0218 0.1023 -0.6503 0.1092 0.0677 -0.2130 -0.0157 21 FE2 3d2- 0.0002 0.0021 -0.0060 0.0028 0.0452 -0.2294 0.0103 0.0507 -0.0758 -0.0052 22 FE2 3d2- 0.0005 -0.0020 0.0068 -0.0120 -0.0028 -0.0404 -0.1076 -0.0350 -0.0582 -0.0152 23 FE2 3d1- -0.0002 -0.0040 0.0129 0.0682 0.0157 -0.4508 0.1495 -0.0149 -0.1231 -0.0073 24 FE2 3d1- -0.0004 -0.0022 0.0099 0.0294 -0.0068 -0.1582 0.0933 -0.0444 -0.0226 -0.0017 25 FE2 3d1- 0.0005 -0.0053 -0.0048 0.0037 -0.0113 -0.0231 0.0982 -0.1919 0.0538 -0.0077 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 -0.0001 -0.0005 0.0012 -0.0002 27 FE2 4f2- -0.0003 -0.0107 -0.0011 -0.0014 0.0017 -0.0007 0.0003 -0.0006 0.0014 0.0001 28 FE2 4f1- 0.0001 0.0050 0.0007 0.0017 0.0001 -0.0012 0.0002 0.0001 -0.0001 -0.0002 29 H23 1s 0.0001 -0.0001 -0.1538 0.3010 -0.0091 0.0375 -0.0097 -0.0008 -0.0248 0.0149 30 H23 1s -0.0002 -0.0037 0.0118 0.0317 0.0055 0.0404 0.1608 0.0324 0.0844 0.0211 31 O1 2py -0.0006 -0.0002 0.0024 0.0301 0.0038 -0.1675 -0.2272 -0.0545 0.5112 0.0400 32 O1 2py -0.0012 -0.0006 0.0034 0.0216 0.0037 -0.1275 -0.1746 -0.0421 0.4392 0.0455 33 O1 2py 0.0009 0.0013 0.0004 0.0039 0.0015 -0.0095 0.1211 0.0153 0.1926 0.0236 34 O1 3d2- 0.0005 0.0004 -0.0006 -0.0014 -0.0001 0.0007 -0.0010 -0.0002 0.0032 0.0006 35 O1 3d1- -0.0004 0.0003 0.0000 0.0000 0.0000 0.0009 -0.0005 -0.0010 0.0009 -0.0005 36 O23 1s -0.0061 -0.0081 0.6618 0.1034 0.0017 0.0248 0.0368 0.0081 -0.0082 0.0150 37 O23 1s 0.0058 0.0024 -0.7594 -0.1540 -0.0019 -0.0522 0.0510 -0.0033 0.1328 -0.0088 38 O23 2px 0.0032 0.0038 0.0276 -0.3865 0.0350 0.0023 0.0168 0.0055 0.0147 -0.3129 39 O23 2px 0.0029 0.0003 0.0047 -0.3045 0.0242 -0.0010 0.0289 0.0081 0.0222 -0.2245 40 O23 2px -0.0005 -0.0001 0.0188 -0.0527 0.0022 0.0036 -0.0145 -0.0145 -0.0057 -0.0187 41 O23 2py 0.0044 0.0051 0.0550 -0.6678 0.0106 -0.0964 -0.0199 -0.0036 0.0445 0.1432 42 O23 2py 0.0017 -0.0010 0.0179 -0.5353 0.0074 -0.0686 0.0407 0.0067 0.0667 0.0959 43 O23 2py 0.0013 -0.0013 0.0360 -0.0949 0.0022 0.0261 0.2753 0.0465 0.1414 0.0159 44 O23 2pz 0.0048 -0.0063 0.0006 -0.0183 -0.8778 -0.1120 0.0372 -0.0559 -0.0275 -0.0037 45 O23 2pz 0.0036 -0.0012 0.0028 -0.0167 -0.6655 -0.0875 0.0167 0.0200 -0.0216 0.0014 46 O23 2pz -0.0014 -0.0005 0.0077 -0.0007 -0.0398 -0.0621 0.0123 -0.3377 -0.0004 -0.0204 47 O23 3d2- 0.0012 0.0009 -0.0239 0.0178 -0.0001 0.0043 0.0000 0.0003 -0.0008 0.0048 48 O23 3d1- 0.0016 -0.0012 -0.0005 0.0016 0.0000 0.0010 -0.0007 0.0050 0.0008 0.0008 49 O23 3d0 0.0008 0.0007 0.0069 -0.0180 0.0019 -0.0057 0.0025 0.0006 0.0028 -0.0023 50 O23 3d1+ 0.0015 -0.0012 -0.0002 0.0012 -0.0005 -0.0022 0.0000 0.0052 -0.0005 0.0023 51 O23 3d2+ 0.0000 0.0002 0.0141 -0.0130 -0.0002 0.0013 0.0014 0.0001 -0.0015 0.0029 52 N12 1s -0.0019 0.0002 -0.0008 -0.0016 0.0019 -0.0064 -0.0668 -0.1097 -0.0501 -0.0081 53 N12 2px 0.0016 0.0000 -0.0002 0.0037 -0.0075 0.0149 0.1712 0.2764 0.1293 0.0165 54 N12 2px 0.0016 -0.0014 0.0004 0.0083 -0.0080 0.0135 0.1782 0.2623 0.1259 0.0365 55 N12 2py 0.0025 -0.0001 0.0003 0.0070 -0.0094 0.0269 0.2923 0.4703 0.2158 0.0392 56 N12 2py 0.0041 0.0001 -0.0040 0.0030 -0.0209 0.0322 0.3554 0.5778 0.2627 0.0613 57 N12 2pz 0.0022 -0.0001 0.0001 0.0051 -0.0102 0.0231 0.2470 0.3938 0.1764 0.0359 58 N12 2pz 0.0024 0.0013 -0.0041 0.0012 -0.0050 0.0277 0.2602 0.4622 0.2090 0.0478 59 N3 2py -0.0002 0.0000 0.0017 0.0009 0.0027 0.0007 -0.0020 -0.0032 -0.0024 0.0104 60 N3 2py 0.0006 0.0010 0.0010 -0.0047 -0.0021 0.0049 0.0257 0.0688 0.0217 0.0105 61 N45 1s 0.0000 -0.0021 -0.0006 -0.0006 -0.0035 -0.0051 -0.1018 0.0852 -0.0445 -0.0025 62 N45 2px 0.0001 0.0018 -0.0003 0.0018 0.0125 0.0050 0.2564 -0.2092 0.1093 0.0058 63 N45 2px -0.0003 0.0031 -0.0018 0.0006 0.0145 0.0303 0.2738 -0.1938 0.1154 0.0100 64 N45 2py 0.0001 0.0028 -0.0002 0.0027 0.0162 0.0231 0.4338 -0.3566 0.1879 0.0104 65 N45 2py 0.0003 0.0066 -0.0053 -0.0045 0.0353 0.0302 0.5612 -0.4608 0.2418 0.0124 66 N45 2pz -0.0001 -0.0028 0.0004 -0.0013 -0.0155 -0.0262 -0.3600 0.2951 -0.1543 -0.0079 67 N45 2pz -0.0003 0.0003 0.0015 0.0010 -0.0103 0.0018 -0.3815 0.3578 -0.1844 -0.0066 68 N6 2py 0.0000 -0.0001 0.0002 -0.0002 -0.0027 0.0073 -0.0048 0.0019 0.0016 0.0000 69 N6 2py 0.0004 0.0001 -0.0010 -0.0035 0.0050 -0.0089 0.0407 -0.0600 0.0193 -0.0024 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0388 -0.4359 -0.9357 -0.1775 -0.1264 -0.1212 -0.0557 -0.0361 -0.0320 -0.0250 1 FE1 2py 0.0007 -0.0048 0.0012 -0.0011 -0.0011 0.0006 0.0003 0.0007 -0.0049 -0.0013 2 FE1 2py 0.0049 -0.0349 0.0086 -0.0081 -0.0078 0.0041 0.0020 0.0051 -0.0357 -0.0098 3 FE1 2py 0.0003 -0.0109 0.0073 0.0048 -0.0024 0.0107 0.0102 -0.0064 -0.0228 0.0059 4 FE1 2py 0.0090 0.1076 -0.0216 -0.1674 0.0288 -0.4713 -0.1002 0.3072 0.4568 -0.1886 5 FE1 2py -0.0018 0.1800 -0.0643 0.0563 1.9356 1.2458 -1.3944 0.8072 -0.5704 -0.7170 6 FE1 3d2- -0.1791 0.0715 0.6532 -0.0014 -0.0264 -0.0102 0.0149 0.0129 0.0005 0.0150 7 FE1 3d2- -0.0580 0.0100 0.1963 0.0058 -0.0044 0.0255 0.0062 0.0033 0.0043 0.0022 8 FE1 3d2- 0.0114 -0.0234 -0.0352 -0.0710 -0.1503 -0.5518 -0.0475 -0.1222 -0.3732 0.2008 9 FE1 3d1- 0.2228 -0.0296 0.6071 0.0299 0.0131 -0.0447 0.0098 0.0004 -0.0023 -0.0141 10 FE1 3d1- 0.0724 -0.0044 0.1825 0.0228 0.0179 0.0080 -0.0014 -0.0138 -0.0081 -0.0047 11 FE1 3d1- -0.0158 -0.1287 -0.0882 0.0836 -0.3580 0.0997 0.2869 0.0570 0.1550 0.0034 12 FE1 4f3- 0.0015 0.0005 -0.0016 -0.0002 -0.0002 0.0000 -0.0001 0.0002 -0.0001 -0.0017 13 FE1 4f2- 0.0001 -0.0016 -0.0010 0.0007 0.0007 -0.0003 0.0000 0.0008 -0.0003 -0.0012 14 FE1 4f1- -0.0004 0.0000 0.0001 0.0001 -0.0001 -0.0005 -0.0001 0.0005 -0.0014 -0.0001 15 FE2 2py 0.0004 -0.0016 0.0001 -0.0036 0.0013 0.0008 -0.0014 -0.0018 -0.0048 -0.0006 16 FE2 2py 0.0031 -0.0114 0.0007 -0.0257 0.0093 0.0056 -0.0101 -0.0133 -0.0352 -0.0047 17 FE2 2py -0.0005 -0.0022 0.0007 0.0029 0.0123 0.0071 -0.0121 -0.0050 -0.0195 -0.0144 18 FE2 2py -0.0028 0.0170 -0.0225 -0.2109 -0.2093 -0.3955 0.3162 0.2373 0.3367 0.3131 19 FE2 2py 0.0061 -0.0458 0.0119 1.2811 -1.5899 0.4729 0.1673 -1.3808 -1.5660 0.7858 20 FE2 3d2- 0.0501 -0.0140 -0.0009 0.0223 -0.0931 0.0929 -0.0149 0.3398 0.0867 -0.0232 21 FE2 3d2- 0.0180 -0.0094 0.0029 0.0181 -0.0679 0.0688 0.0146 0.1957 0.0462 -0.0070 22 FE2 3d2- 0.0078 -0.0057 -0.0406 -0.0460 0.2698 -0.1143 -0.1415 0.6102 -0.2762 -0.2246 23 FE2 3d1- 0.0350 0.0243 -0.0011 -0.0030 0.0936 -0.1536 -0.1016 -0.4990 -0.0249 0.0380 24 FE2 3d1- 0.0113 0.0163 -0.0021 -0.0318 0.0657 -0.1394 -0.0742 -0.3345 -0.0061 0.0317 25 FE2 3d1- -0.0071 -0.0556 -0.0347 0.2948 -0.2594 0.1663 0.0698 0.2489 -0.2987 -0.0346 26 FE2 4f3- 0.0008 -0.0001 0.0000 -0.0001 0.0002 0.0000 -0.0008 0.0000 -0.0002 -0.0010 27 FE2 4f2- -0.0005 -0.0002 -0.0001 0.0004 -0.0009 0.0003 -0.0011 0.0015 0.0019 -0.0003 28 FE2 4f1- -0.0001 0.0002 0.0001 -0.0001 0.0004 -0.0013 -0.0010 -0.0016 -0.0010 0.0007 29 H23 1s 0.0104 -0.0385 0.0329 -0.0542 -0.0757 0.1509 -0.0561 0.0283 0.0378 0.0072 30 H23 1s 0.0085 -0.0761 0.0696 -0.2571 -0.1120 -0.2916 0.1236 0.5145 0.6054 -0.0107 31 O1 2py 0.0641 -0.0164 -0.0100 -0.0547 -0.0280 -0.0639 -0.0620 0.0393 -0.0787 0.0785 32 O1 2py 0.0550 -0.0091 -0.0054 -0.0282 -0.0302 -0.0809 -0.0991 0.0372 -0.1481 0.1695 33 O1 2py 0.0037 -0.0155 0.0423 -0.2214 -0.0787 0.0573 0.5592 -0.2741 1.0767 -0.7512 34 O1 3d2- 0.0016 -0.0012 -0.0002 -0.0015 -0.0007 0.0024 0.0000 -0.0002 -0.0009 -0.0041 35 O1 3d1- -0.0003 0.0001 0.0003 -0.0006 0.0019 0.0001 -0.0034 -0.0026 0.0028 -0.0003 36 O23 1s 0.0207 -0.0872 0.0798 -0.0809 -0.0624 0.1184 -0.0399 0.0584 -0.0572 -0.0058 37 O23 1s -0.0289 0.3022 -0.1300 0.4204 0.2036 -0.1122 0.0750 -0.1867 0.0965 0.0292 38 O23 2px 0.7737 -0.0554 -0.0511 -0.0271 -0.0118 0.1473 0.0222 -0.0711 0.1025 0.0927 39 O23 2px 0.5257 -0.0677 -0.0543 -0.0914 -0.0288 0.1585 0.0649 -0.0090 0.2685 0.2013 40 O23 2px 0.0302 0.2317 -0.0331 -0.1283 0.1120 -1.7478 -0.2434 0.6970 -0.6070 -1.1982 41 O23 2py -0.4616 -0.0726 -0.0632 -0.1594 -0.1051 0.1481 -0.1218 -0.1112 -0.0098 -0.0238 42 O23 2py -0.3248 -0.0785 -0.0691 -0.2524 -0.1711 0.1321 -0.2003 -0.0850 0.0760 -0.0630 43 O23 2py -0.0238 0.2595 0.0326 -0.2796 0.4184 -2.6102 1.7738 1.3023 2.1790 0.4958 44 O23 2pz 0.0305 0.0714 -0.1174 -0.0813 0.0286 0.0593 0.0309 0.0353 -0.0135 0.0777 45 O23 2pz 0.0252 0.0990 -0.1130 -0.1086 0.0454 0.0451 0.0130 -0.0146 -0.0145 0.1150 46 O23 2pz -0.0114 -0.1595 -0.0943 0.2463 0.7555 0.5038 -0.6288 1.8191 0.4508 -1.6540 47 O23 3d2- -0.0032 -0.0002 0.0061 0.0037 -0.0009 0.0059 0.0041 0.0095 0.0095 0.0028 48 O23 3d1- 0.0003 0.0010 0.0062 -0.0021 0.0069 -0.0041 -0.0021 -0.0164 -0.0018 0.0064 49 O23 3d0 -0.0012 -0.0071 0.0008 -0.0046 0.0024 -0.0021 0.0027 -0.0001 -0.0099 -0.0021 50 O23 3d1+ 0.0007 0.0036 0.0027 -0.0012 -0.0009 -0.0014 0.0060 -0.0062 -0.0048 0.0016 51 O23 3d2+ -0.0079 -0.0021 -0.0036 -0.0028 0.0013 0.0008 0.0017 -0.0042 -0.0026 0.0072 52 N12 1s 0.0019 -0.0182 -0.0202 -0.0044 -0.0078 -0.0072 0.0050 0.0042 -0.0146 -0.0118 53 N12 2px -0.0052 -0.0023 0.0646 0.0135 -0.0150 -0.0160 0.0426 -0.0890 0.0643 -0.2026 54 N12 2px -0.0028 0.0063 0.0878 0.0468 -0.0717 0.0657 0.1578 -0.2358 0.3175 -0.6207 55 N12 2py -0.0072 0.0685 0.1078 0.0105 0.0043 -0.0105 0.0464 -0.0615 0.1601 0.1513 56 N12 2py -0.0002 0.1072 0.1953 -0.0282 -0.1490 -0.1774 0.1621 -0.1591 0.5938 0.3847 57 N12 2pz -0.0040 0.0487 0.0892 -0.0222 -0.0621 -0.0363 0.0026 0.0819 -0.1146 0.0512 58 N12 2pz 0.0030 0.1015 0.1556 -0.1100 -0.1894 -0.2223 0.0012 0.1502 -0.2924 0.1976 59 N3 2py 0.0054 0.3273 -0.0040 -0.0911 -0.1334 0.0334 0.0293 -0.0249 0.0205 -0.0433 60 N3 2py 0.0088 0.7023 0.0170 -0.2578 -0.4018 -0.0748 0.1032 -0.0701 0.0270 -0.0858 61 N45 1s 0.0038 -0.0032 0.0014 -0.0216 0.0148 -0.0123 -0.0042 -0.0373 -0.0208 -0.0005 62 N45 2px -0.0086 -0.0006 -0.0019 -0.0279 0.0333 0.0244 0.1325 0.0544 -0.0548 -0.1406 63 N45 2px -0.0123 0.0036 0.0082 -0.1151 0.0636 0.0494 0.4735 0.0684 -0.0679 -0.3173 64 N45 2py -0.0174 0.0066 -0.0039 0.0473 -0.0272 0.0146 0.0545 0.1542 0.1802 -0.0090 65 N45 2py -0.0206 0.0173 -0.0053 -0.0744 -0.0192 -0.0260 0.2948 0.5669 0.6244 -0.0145 66 N45 2pz 0.0143 -0.0003 0.0024 0.0087 0.0183 0.0173 0.1751 -0.0887 -0.0492 -0.0515 67 N45 2pz 0.0176 0.0238 0.0138 0.0098 0.0159 -0.0730 0.3942 -0.5292 -0.2101 -0.0995 68 N6 2py -0.0001 0.0041 -0.0003 0.0441 -0.0459 -0.0326 -0.1518 0.0118 0.1234 -0.0659 69 N6 2py -0.0005 0.0024 -0.0094 0.0599 -0.0605 -0.1194 -0.4477 0.1839 0.3584 -0.2039 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0232 -0.0071 0.0234 0.0418 0.0508 0.1029 0.1080 0.1477 0.1795 0.2071 1 FE1 2py -0.0007 0.0012 -0.0014 -0.0038 -0.0033 -0.0188 0.0061 0.0025 0.0065 -0.0032 2 FE1 2py -0.0054 0.0084 -0.0099 -0.0276 -0.0239 -0.1371 0.0447 0.0186 0.0472 -0.0235 3 FE1 2py 0.0129 -0.0010 -0.0024 -0.0374 -0.0120 -0.1113 0.0265 -0.0044 0.0551 -0.0284 4 FE1 2py -0.2773 0.0955 0.1558 0.8490 0.1460 1.6372 -0.7108 0.2455 -0.7084 0.6099 5 FE1 2py -0.8039 0.5017 -0.2045 0.6516 -0.4167 -0.1975 0.9439 -0.3650 0.2314 -0.0835 6 FE1 3d2- -0.0202 -0.0202 0.0206 -0.0002 0.0199 -0.0083 0.0200 0.0182 0.0437 0.0975 7 FE1 3d2- -0.0240 -0.0080 0.0428 -0.0029 0.0271 0.0201 0.0517 -0.0256 0.0495 0.1004 8 FE1 3d2- 0.4179 -0.0440 -0.7686 -0.2332 -0.3095 -0.1136 -0.9015 -0.0573 -0.7237 -2.6164 9 FE1 3d1- 0.0133 0.0177 -0.0013 0.0091 -0.0141 -0.0300 0.0205 -0.0314 -0.0228 -0.0756 10 FE1 3d1- 0.0188 0.0050 -0.0186 -0.0125 -0.0054 0.0431 -0.0098 -0.0316 -0.0424 -0.0690 11 FE1 3d1- -0.1405 -0.0091 0.6486 0.0982 0.1912 -0.0594 0.4027 -0.2100 0.8254 1.7611 12 FE1 4f3- -0.0001 0.0016 0.0001 0.0004 -0.0008 -0.0003 0.0005 0.0000 0.0002 0.0007 13 FE1 4f2- -0.0002 0.0007 0.0005 0.0005 -0.0001 -0.0019 -0.0001 -0.0009 0.0022 0.0001 14 FE1 4f1- -0.0010 0.0002 0.0011 -0.0002 -0.0001 -0.0014 0.0007 -0.0023 0.0009 -0.0004 15 FE2 2py 0.0028 0.0017 -0.0018 0.0032 -0.0005 -0.0080 -0.0163 -0.0033 -0.0018 0.0101 16 FE2 2py 0.0204 0.0126 -0.0133 0.0233 -0.0036 -0.0586 -0.1191 -0.0238 -0.0131 0.0736 17 FE2 2py 0.0014 0.0110 -0.0040 0.0162 0.0033 -0.0554 -0.0970 -0.0365 -0.0056 0.0659 18 FE2 2py 0.2502 -0.2394 -0.1117 -0.6184 -0.0399 0.6327 1.4562 0.7925 0.1677 -1.0377 19 FE2 2py 0.8377 -0.2636 -0.7073 -0.2328 -0.0198 0.4619 -0.4968 -0.5284 -0.2614 -0.1647 20 FE2 3d2- 0.1973 0.0033 -0.0529 -0.0607 0.0409 -0.0152 -0.1101 -0.0205 0.0899 -0.0189 21 FE2 3d2- 0.1426 -0.0108 -0.0355 -0.0670 0.0463 0.0136 -0.0914 -0.0357 0.0950 -0.0552 22 FE2 3d2- -0.3356 0.3378 0.2642 0.8923 -0.4807 -0.1687 1.1790 -0.5917 -1.8081 1.4948 23 FE2 3d1- -0.2681 -0.0097 0.0642 0.0298 -0.0232 0.0092 0.0856 0.1333 0.0616 -0.0495 24 FE2 3d1- -0.1757 -0.0111 0.0191 -0.0049 -0.0093 -0.0265 0.0104 0.0985 0.0731 -0.0289 25 FE2 3d1- -0.1147 0.1348 0.1814 0.6783 -0.3278 0.1348 0.8093 -0.3132 -1.3065 0.9955 26 FE2 4f3- -0.0001 -0.0014 0.0012 0.0010 -0.0012 0.0002 0.0006 -0.0002 0.0001 0.0006 27 FE2 4f2- -0.0010 -0.0001 -0.0009 0.0000 0.0001 0.0011 0.0011 0.0009 -0.0008 -0.0018 28 FE2 4f1- 0.0008 0.0003 0.0004 -0.0009 0.0003 -0.0008 -0.0011 -0.0022 -0.0002 -0.0004 29 H23 1s -0.0043 -0.0193 -0.0869 0.0378 -0.0304 -0.0085 -0.0417 0.3256 -0.0549 0.0702 30 H23 1s 0.0936 -0.1141 -0.4871 0.1892 -0.3251 -0.2884 -0.6523 3.7335 -0.8587 0.4977 31 O1 2py -0.0032 0.0259 -0.0665 0.0110 -0.0725 -0.0237 -0.0171 0.0024 0.1474 0.0728 32 O1 2py 0.0051 0.0424 -0.1579 -0.0093 -0.1801 -0.0019 -0.0423 -0.0075 0.4053 0.1629 33 O1 2py 0.0417 -0.4220 1.0192 -0.6169 1.8139 -0.7411 -0.4938 0.6662 0.7419 0.5069 34 O1 3d2- 0.0016 -0.0007 0.0019 -0.0024 0.0066 -0.0130 -0.0064 0.0034 0.0094 0.0076 35 O1 3d1- 0.0039 0.0058 -0.0010 0.0005 0.0009 0.0030 -0.0085 -0.0007 0.0001 -0.0059 36 O23 1s 0.0390 0.0155 -0.0529 0.0095 -0.0310 -0.1039 -0.0642 0.0513 0.0266 0.0493 37 O23 1s -0.1191 -0.0377 0.2982 0.0157 0.2023 1.0287 0.5615 -0.5924 -0.1229 -0.2968 38 O23 2px -0.0770 0.0089 0.0217 0.0141 -0.1080 0.0571 -0.0060 0.1610 -0.1588 -0.0487 39 O23 2px -0.1432 0.0385 0.0669 0.0566 -0.3421 0.1594 0.0031 0.4883 -0.4640 -0.1079 40 O23 2px 0.5316 -0.2517 -1.1428 0.8446 1.4207 -0.1448 0.2648 1.4259 -1.7027 -0.3552 41 O23 2py -0.0664 -0.0368 -0.1075 0.0664 -0.0018 0.0402 0.0144 0.3141 -0.0721 0.0281 42 O23 2py -0.0979 -0.0890 -0.2596 0.1788 0.0333 0.1973 0.0400 0.8817 -0.2486 0.0422 43 O23 2py 0.2096 0.0991 1.0328 -0.6705 -0.9737 -1.0276 -1.3859 3.4229 -0.4529 0.7305 44 O23 2pz 0.1900 -0.0370 -0.0687 -0.0939 0.0445 0.0696 -0.1097 -0.0620 -0.1230 0.1908 45 O23 2pz 0.2614 -0.0757 -0.1754 -0.2293 0.0889 0.1699 -0.2469 -0.1220 -0.2825 0.3837 46 O23 2pz -2.0853 1.1874 2.0938 3.9982 -0.3980 -0.0548 0.6903 -0.3711 -0.0402 2.6652 47 O23 3d2- 0.0030 -0.0001 -0.0018 -0.0010 -0.0075 -0.0050 -0.0085 0.0297 -0.0076 0.0074 48 O23 3d1- 0.0011 -0.0077 -0.0033 -0.0133 -0.0005 -0.0024 0.0118 0.0036 -0.0035 -0.0039 49 O23 3d0 0.0023 0.0047 0.0031 0.0006 -0.0050 -0.0150 -0.0020 -0.0241 -0.0197 -0.0121 50 O23 3d1+ -0.0068 0.0039 -0.0024 -0.0114 0.0005 -0.0050 0.0221 0.0034 -0.0030 0.0100 51 O23 3d2+ -0.0026 0.0040 0.0075 -0.0065 -0.0110 -0.0144 -0.0089 -0.0146 0.0247 0.0088 52 N12 1s -0.0054 0.0082 -0.0109 0.0037 -0.0166 -0.0708 0.0541 0.0140 -0.0053 -0.0077 53 N12 2px 0.1068 0.2009 -0.0362 -0.0952 -0.1363 0.1003 0.0321 0.0279 0.0129 0.1000 54 N12 2px 0.2211 0.6851 0.1065 -0.2874 -0.4244 0.8082 0.2278 0.0362 0.3192 1.3512 55 N12 2py 0.1140 -0.1190 -0.0532 0.2259 0.0775 -0.0287 0.0168 -0.0290 -0.0251 0.0164 56 N12 2py 0.3230 -0.3597 -0.0951 0.9368 0.3524 0.3641 -0.1840 -0.2318 -0.0740 0.1559 57 N12 2pz -0.1504 -0.0630 0.1217 -0.1822 0.0606 0.0414 -0.1084 0.0761 -0.1054 -0.0484 58 N12 2pz -0.3696 -0.2496 0.2433 -0.8303 0.2571 0.6868 -0.9713 0.2465 -0.5951 -0.8077 59 N3 2py -0.0048 0.0640 0.0209 0.0493 -0.0776 -0.0532 -0.0378 -0.0334 -0.0046 -0.0776 60 N3 2py 0.0436 0.2209 -0.0695 0.1712 -0.3765 -0.2969 -0.3405 -0.1146 -0.2243 -1.0126 61 N45 1s 0.0003 -0.0008 -0.0196 0.0152 -0.0061 -0.0127 -0.0679 -0.0150 -0.0238 0.0219 62 N45 2px 0.0565 -0.2473 0.0458 0.0451 -0.1753 0.0657 -0.0307 0.0398 0.0851 -0.0427 63 N45 2px 0.2727 -0.9014 0.1037 -0.1424 -0.5477 0.4340 -0.1642 0.4539 1.0847 -0.8889 64 N45 2py -0.1580 0.0677 -0.2127 -0.0688 0.0884 -0.0263 0.0159 -0.0454 -0.0202 -0.0112 65 N45 2py -0.4294 0.1437 -0.7389 -0.4265 0.3693 0.0725 0.4923 -0.0836 0.0463 -0.3403 66 N45 2pz -0.1599 -0.0967 -0.2425 -0.0168 -0.0300 0.0316 -0.0318 -0.0766 0.0579 -0.0273 67 N45 2pz -0.3836 -0.3922 -1.2120 -0.3157 -0.0114 -0.0606 -1.0136 -0.2780 0.4943 -0.2991 68 N6 2py -0.0244 -0.1428 -0.0116 -0.0787 -0.1121 -0.0436 0.0194 -0.0722 -0.0549 0.0446 69 N6 2py -0.1203 -0.4106 0.0117 -0.1397 -0.5580 -0.2361 0.3135 -0.4844 -0.8056 0.6389 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2525 0.3181 0.7277 0.7519 0.8801 0.9478 1.0914 1.1311 1.1535 1.1762 1 FE1 2py 0.0042 -0.0156 0.0147 0.0120 0.0077 0.0014 -0.0002 0.0000 -0.0058 -0.0017 2 FE1 2py 0.0306 -0.1145 0.1099 0.0901 0.0581 0.0105 -0.0016 -0.0001 -0.0442 -0.0131 3 FE1 2py 0.0251 -0.1067 -0.0687 -0.0552 -0.0283 0.0108 -0.0032 -0.0087 0.0234 0.0104 4 FE1 2py 0.3775 2.1441 0.4778 -0.0020 -0.0473 -0.2962 0.4310 0.0194 -0.0431 0.0783 5 FE1 2py -0.6800 1.2464 -0.5960 -0.1603 -0.3196 0.1018 -0.4490 -0.0696 0.3662 0.1546 6 FE1 3d2- -0.0540 0.0170 -0.0604 0.0440 -0.2903 0.3934 0.1410 -0.0455 0.0030 -0.2695 7 FE1 3d2- -0.0206 -0.0097 0.2259 0.0030 0.6724 -0.8327 -0.2654 0.1033 -0.0236 0.5708 8 FE1 3d2- 1.0922 -0.4054 -0.0346 -0.1437 -1.0584 1.0259 -0.1060 0.1550 -0.5290 -0.4664 9 FE1 3d1- -0.0422 0.0206 -0.1647 -0.1678 0.2165 -0.1892 0.1860 0.0327 0.1410 -0.3819 10 FE1 3d1- -0.0162 0.0318 0.4943 0.4424 -0.3570 0.4152 -0.3897 -0.1002 -0.3208 0.7901 11 FE1 3d1- 0.5239 -2.2257 -0.8914 -0.4294 0.3394 -0.6118 0.0739 -0.0503 0.5493 -0.2191 12 FE1 4f3- 0.0003 -0.0002 -0.0006 0.0000 -0.0003 -0.0004 0.0009 0.0078 -0.0012 -0.0003 13 FE1 4f2- 0.0024 -0.0024 -0.0015 -0.0001 -0.0020 0.0009 -0.0005 0.0026 0.0028 0.0005 14 FE1 4f1- 0.0009 -0.0028 -0.0011 -0.0025 0.0013 0.0014 -0.0008 -0.0006 0.0012 0.0006 15 FE2 2py 0.0050 0.0148 -0.0110 0.0160 0.0081 -0.0025 -0.0015 0.0002 -0.0065 -0.0006 16 FE2 2py 0.0365 0.1089 -0.0823 0.1202 0.0612 -0.0185 -0.0113 0.0012 -0.0494 -0.0045 17 FE2 2py 0.0389 0.1100 0.0520 -0.0745 -0.0258 -0.0051 0.0079 -0.0101 0.0387 0.0052 18 FE2 2py 0.1507 -2.1997 -0.4807 0.1274 -0.0909 0.3241 0.3969 0.0216 -0.0841 0.0698 19 FE2 2py -0.7294 -1.1566 0.5460 -0.3569 -0.3651 -0.0848 -0.3456 -0.0265 0.0897 -0.3368 20 FE2 3d2- -0.1149 0.0000 0.0831 0.0275 -0.3316 -0.3809 0.1338 -0.0577 0.0208 0.0046 21 FE2 3d2- -0.0801 -0.0063 -0.1741 0.0093 0.7312 0.7545 -0.2081 0.1225 -0.0226 0.0687 22 FE2 3d2- 1.4109 0.1686 -0.0534 -0.1116 -1.0911 -0.9592 0.0254 0.0749 0.1632 -0.2259 23 FE2 3d1- 0.1079 0.0265 -0.1281 0.2390 -0.2291 -0.1703 -0.0892 -0.0277 -0.0104 -0.1617 24 FE2 3d1- 0.0809 0.0561 0.2811 -0.5154 0.3642 0.3964 0.1106 0.1064 -0.0405 0.2821 25 FE2 3d1- -0.5483 -2.3275 -0.6992 0.6392 -0.3930 -0.5751 0.1498 -0.0044 0.1038 -0.1242 26 FE2 4f3- -0.0001 0.0002 -0.0004 0.0005 -0.0003 -0.0003 0.0008 0.0077 0.0009 0.0005 27 FE2 4f2- -0.0025 -0.0024 -0.0014 0.0006 0.0018 0.0009 0.0003 -0.0026 -0.0023 -0.0007 28 FE2 4f1- 0.0013 0.0028 0.0005 -0.0029 0.0013 -0.0013 0.0003 -0.0006 0.0018 -0.0040 29 H23 1s -0.0054 -0.0257 0.0568 0.3583 0.1011 -0.0439 -1.4539 0.1778 0.3361 -0.6096 30 H23 1s 0.9400 -0.1784 -0.0916 -0.4303 0.2895 0.0708 3.5983 -0.2881 -0.9541 1.5027 31 O1 2py -0.0061 0.0106 0.0231 0.1829 -0.1220 0.0057 0.0051 -0.2182 -0.0048 -0.0252 32 O1 2py -0.0418 0.0227 -0.0235 -0.1970 0.1001 0.0011 -0.0329 0.2109 0.0509 0.0460 33 O1 2py -0.1668 0.0135 0.0445 0.2334 1.0649 -0.0263 0.3179 -0.4001 0.0083 0.2597 34 O1 3d2- 0.0078 0.0002 0.0046 0.0306 -0.0616 0.0022 0.0000 -0.0209 -0.0118 0.0030 35 O1 3d1- -0.0006 0.0083 -0.0225 0.0047 -0.0022 -0.0566 0.0000 0.0004 -0.0019 0.0000 36 O23 1s 0.1105 -0.0079 0.0131 0.0148 0.0043 -0.0096 -0.2463 -0.0417 0.0170 0.0717 37 O23 1s -1.5797 0.0813 0.0670 0.3987 0.1769 -0.0068 -0.4204 0.0292 0.2428 -0.2587 38 O23 2px 0.0451 -0.0121 -0.0390 -0.2739 0.2094 -0.0033 -0.2780 -1.1108 0.1109 -0.2594 39 O23 2px 0.0166 -0.0169 0.0041 0.2166 -0.2273 0.0057 0.5842 1.7101 -0.1615 0.1657 40 O23 2px 2.0095 -0.3049 -0.0688 -0.3141 -0.8467 0.0555 0.9854 -1.0827 -0.2849 0.1394 41 O23 2py 0.0863 -0.0192 -0.0178 -0.0260 0.0108 0.0029 -0.1043 0.6815 0.3542 -0.3552 42 O23 2py -0.0085 -0.0175 -0.0573 -0.2148 0.0131 0.0064 0.4243 -0.9168 -0.3882 0.1820 43 O23 2py 2.8277 -0.2354 -0.0469 0.0364 0.5689 0.0186 2.6728 0.5104 -0.7691 0.7717 44 O23 2pz 0.0018 0.2327 -0.0796 -0.0055 0.0188 0.1516 0.0412 0.0223 -0.0679 -0.3099 45 O23 2pz 0.0253 0.7000 -0.0364 -0.0009 -0.0077 -0.1663 0.0664 -0.0312 0.2658 -0.0375 46 O23 2pz 0.1706 1.2153 -0.8351 0.1259 0.0253 -1.1780 0.0230 -0.0255 0.1681 0.1395 47 O23 3d2- -0.0107 -0.0023 0.0172 0.0983 -0.0400 -0.0051 -0.2270 0.0043 0.0008 -0.0506 48 O23 3d1- 0.0035 -0.0108 0.0398 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2py 0.2670 0.1015 0.1229 0.0661 -0.1633 0.1589 -0.1488 0.1788 -0.9203 -0.2748 61 N45 1s -0.0758 -0.0771 -0.0910 0.1120 0.0505 0.0043 0.0233 -0.0123 -0.0056 0.0188 62 N45 2px -0.0674 0.0068 0.3136 -0.3961 -0.1067 0.0902 -0.1901 0.0512 -0.2295 -0.1501 63 N45 2px -0.1635 0.2838 -0.3182 0.3561 0.4111 0.3151 0.1802 -0.0543 0.0139 0.1941 64 N45 2py -0.0520 -0.0643 0.3735 -0.4625 -0.2429 0.0384 -0.1786 0.0837 0.1168 -0.1904 65 N45 2py 0.4831 0.0319 -0.8254 0.9032 0.3598 0.1654 0.1908 -0.1445 -0.1216 0.1778 66 N45 2pz 0.1201 0.0726 -0.3987 0.4070 0.2148 0.1298 0.0392 -0.0321 -0.1027 0.0078 67 N45 2pz -0.2115 0.6127 0.7707 -0.7929 -0.1918 0.0647 -0.2251 -0.0094 0.0734 -0.0779 68 N6 2py 0.0249 -0.0245 -0.0830 0.1039 -0.0257 -0.0654 0.0490 -0.0378 0.1026 -0.0536 69 N6 2py 0.3581 -0.1930 -0.1360 0.1429 -0.1785 -0.1889 -0.0392 0.0951 0.0018 -0.0252 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2256 1.2319 1.2531 1.2718 1.2753 1.2885 1.2995 1.3278 1.3316 2.0601 1 FE1 2py -0.0101 0.0020 0.0052 0.0015 0.0021 -0.0092 0.0006 0.0098 -0.0346 0.0035 2 FE1 2py -0.0776 0.0152 0.0397 0.0120 0.0163 -0.0704 0.0046 0.0760 -0.2662 0.0276 3 FE1 2py 0.0670 -0.0160 -0.0500 -0.0368 -0.0045 0.0834 -0.0090 -0.1075 0.2111 -0.0292 4 FE1 2py -0.1477 0.0541 0.2776 0.4976 -0.1626 -0.3321 0.0176 1.1666 -0.0343 -0.0586 5 FE1 2py 0.1369 0.0903 0.1498 0.0460 -0.1320 0.1367 0.0747 -0.1623 -0.2314 -0.0229 6 FE1 3d2- 0.0456 0.0778 -0.0298 0.0886 0.0089 0.0147 -0.0459 0.0582 -0.0620 -0.0120 7 FE1 3d2- -0.0647 -0.1856 0.0125 -0.2900 0.0034 0.0255 0.1073 -0.2902 0.3148 0.0474 8 FE1 3d2- 0.1734 0.0800 -0.5730 0.3568 0.4509 -0.5223 -0.1576 -0.0836 -0.6390 0.1126 9 FE1 3d1- -0.0675 0.0000 0.0580 -0.0102 -0.0231 -0.0864 -0.0372 0.0272 -0.0973 0.0324 10 FE1 3d1- 0.2590 0.0019 -0.2395 -0.0631 0.0786 0.3424 0.0635 -0.2839 0.4571 -0.0594 11 FE1 3d1- -0.1770 -0.0406 0.3683 -0.6666 -0.2190 0.1901 -0.0895 -0.5643 -0.2925 0.1347 12 FE1 4f3- 0.0017 -0.0007 0.0009 0.0000 -0.0022 0.0034 0.0005 -0.0003 -0.0013 0.0039 13 FE1 4f2- 0.0019 -0.0021 -0.0020 -0.0053 0.0016 -0.0030 0.0001 -0.0125 0.0078 0.0067 14 FE1 4f1- 0.0061 0.0033 -0.0018 0.0012 -0.0003 0.0042 -0.0003 -0.0036 0.0109 0.0026 15 FE2 2py -0.0089 0.0009 0.0028 0.0007 0.0028 -0.0081 0.0008 0.0114 -0.0323 0.0031 16 FE2 2py -0.0681 0.0067 0.0211 0.0049 0.0213 -0.0620 0.0062 0.0868 -0.2488 0.0245 17 FE2 2py 0.0533 0.0050 -0.0035 0.0286 -0.0343 0.0664 -0.0161 -0.0302 0.2257 -0.0243 18 FE2 2py -0.1096 -0.1343 -0.1465 -0.5287 0.2773 -0.1805 0.1546 -0.8977 -0.7666 -0.0710 19 FE2 2py 0.0625 -0.2111 -0.2273 -0.0269 0.0622 0.1176 0.1161 0.3072 -0.0858 -0.0276 20 FE2 3d2- 0.2415 0.2528 0.0113 -0.0772 0.0011 -0.0092 -0.0830 -0.0145 -0.1462 -0.0100 21 FE2 3d2- -0.3544 -0.4139 -0.0147 0.2340 -0.0272 0.0135 0.1478 0.0651 0.5122 0.0474 22 FE2 3d2- -0.2112 0.5756 0.7202 -0.2862 -0.2835 -0.3954 -0.4214 0.3199 -0.4602 0.1185 23 FE2 3d1- -0.3913 -0.2598 0.0722 0.0098 -0.0516 0.1865 0.0687 -0.0576 0.2023 -0.0351 24 FE2 3d1- 0.5801 0.3527 -0.1742 -0.0910 0.1753 -0.4822 -0.0647 0.0829 -0.7032 0.0572 25 FE2 3d1- -0.4772 0.0977 0.4626 -0.6623 -0.0955 0.0899 -0.0041 -0.6628 -0.0568 -0.1358 26 FE2 4f3- -0.0010 0.0016 -0.0021 -0.0003 -0.0022 0.0034 0.0004 0.0002 -0.0010 0.0037 27 FE2 4f2- -0.0023 0.0008 -0.0003 -0.0023 0.0016 0.0044 0.0004 -0.0053 -0.0138 -0.0064 28 FE2 4f1- 0.0028 0.0014 -0.0009 -0.0015 -0.0007 0.0049 -0.0002 -0.0036 0.0111 0.0026 29 H23 1s 0.2034 0.1904 -0.0229 0.0543 -0.0160 -0.2451 -0.2284 0.1880 -0.6615 0.0133 30 H23 1s -1.1016 -0.5290 0.3570 -0.1364 0.2792 -0.3284 0.9803 0.3058 -0.5978 0.3488 31 O1 2py -0.0571 -0.0639 0.0542 -0.1031 0.0927 -0.8967 -0.0065 -0.1077 0.2873 -0.0108 32 O1 2py 0.1251 0.0457 -0.1092 0.1462 -0.1837 1.3616 -0.0082 0.1325 -0.3427 0.0256 33 O1 2py -0.0771 -0.1080 0.0979 -0.1022 0.2870 -0.2698 0.2247 -0.2005 0.7832 0.0118 34 O1 3d2- -0.0045 0.0066 0.0000 0.0067 0.0014 0.0709 -0.0022 -0.0004 0.0026 -0.0364 35 O1 3d1- 0.0074 -0.0038 0.0244 -0.0014 -0.0070 0.0013 -0.0007 0.0107 0.0043 0.0018 36 O23 1s -0.0312 -0.0920 -0.0274 0.0085 -0.0452 0.2458 0.0173 -0.0516 0.1713 -0.9245 37 O23 1s 0.2932 0.1135 -0.0763 -0.0082 -0.0342 0.1698 0.0094 -0.1056 0.3339 -1.4215 38 O23 2px 0.3324 0.1489 -0.0993 0.0000 -0.1098 0.2724 -0.1050 -0.1332 0.3677 0.0104 39 O23 2px -0.4774 -0.0368 0.2157 -0.0095 0.2299 -0.8638 0.1770 0.3927 -1.1713 -0.0079 40 O23 2px -0.2869 0.0323 0.2423 -0.0220 0.4357 -0.4666 -0.1870 0.1724 -0.5379 0.3647 41 O23 2py 0.5660 0.2705 -0.1291 -0.0220 -0.0297 0.0710 -0.2190 -0.2922 0.8443 0.0341 42 O23 2py -0.7230 -0.1636 0.2692 0.0322 0.1421 -0.5819 0.2983 0.7484 -2.2381 0.0388 43 O23 2py -0.4378 0.0207 0.1492 -0.1065 0.0179 -0.2688 0.4917 -0.0600 0.2619 0.1338 44 O23 2pz -0.0982 -0.2507 -0.3305 -0.5902 0.2764 0.1100 0.0935 -1.0564 -0.3649 -0.0005 45 O23 2pz -0.2371 0.2570 0.7644 1.3282 -0.6226 -0.1604 -0.1592 2.1584 0.8307 0.0041 46 O23 2pz -0.0619 0.1203 0.3121 -1.4711 -0.1254 0.2210 -0.1438 -0.5191 -0.2258 0.0097 47 O23 3d2- -0.0317 0.0046 0.0037 0.0122 -0.0079 -0.0086 -0.0066 0.0277 -0.1010 0.8970 48 O23 3d1- 0.0978 0.0707 -0.0565 -0.0999 0.0409 -0.0132 -0.0008 -0.1574 -0.0881 -0.0040 49 O23 3d0 -0.0488 -0.0421 0.0055 -0.0107 0.0086 0.0062 0.0431 -0.0498 0.1698 0.4508 50 O23 3d1+ 0.0878 0.0093 -0.0142 -0.0518 0.0347 -0.0065 0.0069 -0.1145 -0.0609 0.0156 51 O23 3d2+ 0.0165 0.0076 -0.0130 -0.0003 -0.0294 0.0919 0.0109 -0.0231 0.0696 0.8727 52 N12 1s -0.0005 0.0019 -0.0099 -0.0007 0.0016 0.0221 -0.0043 0.0082 0.0263 -0.0007 53 N12 2px -0.4186 0.4512 -0.5096 0.1613 0.8942 0.0047 -0.1419 0.1281 0.1396 0.0134 54 N12 2px 0.2150 -0.3184 0.5366 -0.1941 -0.8636 0.2572 0.1358 0.0231 0.1317 -0.0594 55 N12 2py 0.2903 -0.0515 0.2496 0.4382 -0.2409 -0.1432 0.7731 -0.3446 -0.0902 0.0066 56 N12 2py -0.1801 0.0072 -0.2935 -0.4603 0.2327 0.2400 -0.6958 0.2971 0.3328 -0.0072 57 N12 2pz 0.0191 -0.3195 0.1375 -0.6474 -0.3488 -0.0194 -0.6997 0.1731 -0.0307 0.0252 58 N12 2pz -0.0116 0.1892 -0.2419 0.7302 0.3718 -0.1519 0.6005 0.1256 0.2768 -0.0857 59 N3 2py -0.1611 0.0611 0.1492 0.0348 0.1188 0.0496 0.0938 -0.1037 -0.0729 0.0118 60 N3 2py 0.2284 -0.0596 -0.3666 -0.0340 0.0186 -0.1801 -0.1451 0.0033 -0.0204 -0.0066 61 N45 1s 0.0109 0.0220 0.0060 0.0012 -0.0043 0.0192 -0.0025 -0.0210 0.0140 -0.0006 62 N45 2px -0.0986 0.0218 1.0560 -0.0908 0.5345 0.1132 -0.1395 -0.1301 0.0997 0.0124 63 N45 2px 0.0826 -0.1979 -1.0073 0.1449 -0.3518 0.1573 0.2350 -0.1177 0.0439 -0.0594 64 N45 2py -0.2810 0.0346 -0.3517 -0.5851 -0.2217 -0.0409 0.6203 0.3988 0.1509 0.0068 65 N45 2py 0.0004 -0.0511 0.3649 0.5974 0.1100 0.1772 -0.5560 -0.5302 0.1247 -0.0071 66 N45 2pz 0.0777 0.6244 0.3702 -0.7133 0.0838 0.1154 0.4766 0.2312 0.0884 -0.0237 67 N45 2pz 0.2093 -0.4438 -0.4828 0.8070 -0.0418 -0.0523 -0.3950 0.1892 -0.1449 0.0833 68 N6 2py 0.4689 -0.5714 -0.0560 -0.1055 0.4899 0.0634 0.1883 0.3213 -0.0015 0.0129 69 N6 2py -0.4307 0.5579 0.2813 0.0955 -0.5102 -0.1595 -0.2750 -0.1736 0.0040 -0.0050 Orbital 51 52 53 Energy 2.1117 2.1213 2.2346 1 FE1 2py -0.0265 -0.0219 -0.0823 2 FE1 2py -0.2101 -0.1734 -0.6563 3 FE1 2py 0.2507 0.1995 0.8246 4 FE1 2py -0.2713 0.0316 -1.1568 5 FE1 2py -0.1005 0.0072 -0.3339 6 FE1 3d2- -0.0392 -0.0349 -0.0770 7 FE1 3d2- 0.1036 0.0715 0.2399 8 FE1 3d2- 0.1535 -0.0136 0.3999 9 FE1 3d1- -0.0073 -0.0081 -0.0410 10 FE1 3d1- 0.0425 0.0005 0.1940 11 FE1 3d1- -0.0130 -0.2002 0.3009 12 FE1 4f3- 0.0040 0.0025 -0.0029 13 FE1 4f2- 0.0052 -0.0021 0.0179 14 FE1 4f1- 0.0014 -0.0044 0.0080 15 FE2 2py 0.0215 -0.0248 0.0534 16 FE2 2py 0.1708 -0.1968 0.4262 17 FE2 2py -0.2050 0.2267 -0.5402 18 FE2 2py 0.2705 0.0066 0.9664 19 FE2 2py 0.1010 0.0045 0.2757 20 FE2 3d2- 0.0354 -0.0446 0.0447 21 FE2 3d2- -0.0936 0.0894 -0.1393 22 FE2 3d2- -0.1433 -0.0054 -0.2201 23 FE2 3d1- -0.0087 0.0130 -0.0654 24 FE2 3d1- 0.0460 -0.0064 0.2294 25 FE2 3d1- 0.0220 0.1981 0.2609 26 FE2 4f3- -0.0038 0.0034 0.0014 27 FE2 4f2- 0.0058 0.0006 0.0116 28 FE2 4f1- -0.0021 -0.0043 -0.0079 29 H23 1s 0.0132 0.1003 0.0387 30 H23 1s -0.0096 -0.1659 0.2108 31 O1 2py 0.0044 0.0480 0.0094 32 O1 2py -0.0142 -0.1517 -0.0158 33 O1 2py 0.0069 0.1183 -0.0176 34 O1 3d2- -0.0266 -0.3667 0.2095 35 O1 3d1- 0.1327 -0.0113 -0.6297 36 O23 1s 0.0555 0.7035 -0.3318 37 O23 1s 0.0770 1.0318 -0.6219 38 O23 2px -0.0117 -0.1121 -0.0322 39 O23 2px 0.0279 0.2417 0.0800 40 O23 2px 0.0034 0.0097 0.1027 41 O23 2py -0.0104 -0.0819 -0.0459 42 O23 2py 0.0210 0.1355 0.1108 43 O23 2py -0.0100 -0.1802 0.2027 44 O23 2pz 0.0091 -0.0015 0.0841 45 O23 2pz -0.1620 0.0108 -0.6680 46 O23 2pz -0.4125 0.0090 -1.0268 47 O23 3d2- -0.0258 -0.1966 -0.0135 48 O23 3d1- -0.8669 0.0699 -0.4474 49 O23 3d0 -0.0768 -0.8626 -0.1420 50 O23 3d1+ 1.0582 -0.0880 -0.4310 51 O23 3d2+ 0.0596 0.8426 0.0335 52 N12 1s 0.0010 0.0008 0.0027 53 N12 2px 0.0301 0.0078 -0.0349 54 N12 2px -0.1087 -0.0556 -0.0793 55 N12 2py -0.0158 -0.0260 -0.0046 56 N12 2py 0.0479 0.0702 0.0549 57 N12 2pz -0.0034 -0.0388 -0.0208 58 N12 2pz 0.0402 0.1516 -0.0463 59 N3 2py 0.0173 -0.0076 0.0009 60 N3 2py 0.0281 0.0470 0.1469 61 N45 1s -0.0008 0.0006 -0.0020 62 N45 2px -0.0283 0.0127 0.0305 63 N45 2px 0.0936 -0.0684 0.0046 64 N45 2py 0.0107 -0.0280 -0.0082 65 N45 2py -0.0363 0.0771 -0.0176 66 N45 2pz 0.0046 0.0361 -0.0066 67 N45 2pz 0.0126 -0.1491 -0.0562 68 N6 2py -0.0201 -0.0048 -0.0081 69 N6 2py -0.0148 0.0469 -0.0511 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 u2uuuu uuuu 0.057142 0.003265 3 uu2uuu uuuu 0.990675 0.981437 5 uuuu2u uuuu 0.123322 0.015208 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.06 0.81 Integral section 0.00 0.00 Orbital transfm. 0.07 0.46 3-part. density 1.37 1.62 Integral section 1.12 2.54 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 21 24 Cond nr: 8.8 3.6 CPU sec: 62.6 23.8 86.4 Case VJTIP Size: 31 24 Reduced: 0 0 Cond nr: 0.0 0.0 CPU sec: 0.0 0.0 0.0 Case VJTIM Size: 21 24 Reduced: 16 20 Cond nr: 41. 14. CPU sec: 0.0 0.0 0.0 Case ATVX Size: 504 496 Reduced: 52 48 Cond nr: 22. 8.9 CPU sec: 109.7 15.8 125.6 Case AIVX Size: 104 96 Reduced: 52 48 Cond nr: .23E+04 .16E+04 CPU sec: 0.7 0.1 0.8 Case VJAIP Size: 6 4 Reduced: 5 4 Cond nr: 14. 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 5 4 Cond nr: 14. 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 6 4 Cond nr: .25E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.5 1.3 CPU sec: 0.0 0.0 0.0 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.5 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.5 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 173.0 39.8 212.8 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7344154 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000406-0.019056-0.008036-0.114112-0.091272-0.082463-0.192879-0.888554-1.395967 0.006280 2 0.000400-0.019099-0.008084-0.114075-0.091349-0.082733-0.193028-0.888656-1.396624 0.001203 3 0.000398-0.019093-0.008084-0.114086-0.091336-0.082734-0.193031-0.888643-1.396610 0.000243 4 0.000398-0.019093-0.008084-0.114087-0.091338-0.082736-0.193030-0.888645-1.396615 0.000316 5 0.000398-0.019091-0.008084-0.114091-0.091334-0.082738-0.193031-0.888641-1.396612 0.000008 6 0.000398-0.019091-0.008084-0.114091-0.091334-0.082738-0.193031-0.888641-1.396611 0.000001 7 0.000398-0.019091-0.008084-0.114091-0.091334-0.082738-0.193031-0.888641-1.396611 0.000000 8 0.000398-0.019091-0.008084-0.114091-0.091334-0.082738-0.193031-0.888641-1.396611 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00015138 0.00024637 0.00039775 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM -0.00616430 -0.01292696 -0.01909127 ATVX -0.00609043 -0.00199356 -0.00808399 AIVX -0.06634043 -0.04775014 -0.11409056 VJAIP -0.02942528 -0.02391152 -0.05333680 VJAIM -0.02128359 -0.01671362 -0.03799721 BVATP -0.01559252 -0.00525466 -0.02084718 BVATM -0.02402366 -0.03786675 -0.06189040 BJATP -0.05054070 -0.03006541 -0.08060611 BJATM -0.07084667 -0.04157810 -0.11242477 BJAIP -0.36876476 -0.19087585 -0.55964061 BJAIM -0.15179698 -0.17720303 -0.32900000 Summed: -0.81071793 -0.58589322 -1.39661116 Reference energy: -302.9404395320 E2 (Non-variational): -1.3966111566 Shift correction: -0.0200595567 E2 (Variational): -1.4166707133 Total energy: -304.3571102453 Residual norm: 0.0000000107 Reference weight: 0.75230 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0908215748 One Inactive Excited: -0.3067236895 Two Inactive Excited: -0.9990658923 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.009 -0.11455900 0.00178124 0.00119842 0.00000213 VJTU 1 Mu1.0002 In1.009 -0.07381574 0.00190824 0.00089585 0.00000171 VJTU 1 Mu1.0003 In1.009 -0.06508948 -0.00119027 -0.00046862 0.00000056 VJTU 1 Mu1.0004 In1.009 -0.04310627 -0.00196737 -0.00057288 0.00000113 VJTU 1 Mu1.0005 In1.009 -0.00947646 -0.00233380 -0.00014864 0.00000035 VJTU 1 Mu1.0006 In1.009 -0.00489196 0.00193282 0.00005875 0.00000011 VJTU 1 Mu1.0007 In1.009 0.02123301 -0.00418027 0.00060687 -0.00000254 VJTU 1 Mu1.0008 In1.009 0.03792725 -0.00151406 0.00035690 -0.00000054 VJTU 1 Mu1.0009 In1.009 0.06197627 -0.00121787 0.00047367 -0.00000058 VJTU 1 Mu1.0010 In1.009 0.06257245 0.00065578 -0.00048214 -0.00000032 VJTU 1 Mu1.0011 In1.009 0.09328192 0.00084782 -0.00038858 -0.00000033 VJTU 1 Mu1.0012 In1.009 0.13402518 0.00037371 0.00060326 0.00000023 VJTU 1 Mu1.0013 In1.009 0.19836446 0.00040981 0.00094506 0.00000039 VJTU 1 Mu1.0001 In1.010 -0.25066351 0.00062047 0.00068955 0.00000043 VJTU 1 Mu1.0002 In1.010 -0.20992025 -0.00228934 -0.00250596 0.00000574 VJTU 1 Mu1.0003 In1.010 -0.20119400 0.00011516 0.00014009 0.00000002 VJTU 1 Mu1.0004 In1.010 -0.17921079 0.00452798 0.00450750 0.00002041 VJTU 1 Mu1.0005 In1.010 -0.14558097 -0.00201540 -0.00175091 0.00000353 VJTU 1 Mu1.0006 In1.010 -0.14099648 0.00263048 0.00206969 0.00000544 VJTU 1 Mu1.0007 In1.010 -0.11487150 -0.00384299 -0.00278047 0.00001069 VJTU 1 Mu1.0008 In1.010 -0.09817727 -0.00086465 -0.00049161 0.00000043 VJTU 1 Mu1.0009 In1.010 -0.07412824 -0.00078987 -0.00035024 0.00000028 VJTU 1 Mu1.0010 In1.010 -0.07353206 0.00003100 0.00024492 0.00000001 VJTU 1 Mu1.0011 In1.010 -0.04282260 -0.00021265 -0.00013900 0.00000003 VJTU 1 Mu1.0012 In1.010 -0.00207933 -0.00053286 0.00000401 0.00000000 VJTU 1 Mu1.0013 In1.010 0.06225995 -0.00033248 0.00061608 -0.00000020 VJTU 1 Mu1.0001 In1.011 -0.28686416 0.00374758 0.00492439 0.00001845 VJTU 1 Mu1.0002 In1.011 -0.24612090 -0.00103720 -0.00135271 0.00000140 VJTU 1 Mu1.0003 In1.011 -0.23739465 -0.00038295 -0.00049162 0.00000019 VJTU 1 Mu1.0004 In1.011 -0.21541144 0.00240919 0.00273998 0.00000660 VJTU 1 Mu1.0005 In1.011 -0.18178162 -0.00263683 -0.00267166 0.00000704 VJTU 1 Mu1.0006 In1.011 -0.17719713 0.00046420 0.00043095 0.00000020 VJTU 1 Mu1.0007 In1.011 -0.15107216 -0.00456927 -0.00418734 0.00001913 VJTU 1 Mu1.0008 In1.011 -0.13437792 -0.00094383 -0.00070832 0.00000067 VJTU 1 Mu1.0009 In1.011 -0.11032890 -0.00051176 -0.00028479 0.00000015 VJTU 1 Mu1.0010 In1.011 -0.10973271 0.00069569 0.00150189 0.00000104 VJTU 1 Mu1.0011 In1.011 -0.07902325 0.00115853 -0.00024354 -0.00000028 VJTU 1 Mu1.0012 In1.011 -0.03827999 -0.00019703 0.00035558 -0.00000007 VJTU 1 Mu1.0013 In1.011 0.02605929 -0.00030442 0.00044619 -0.00000014 VJTU 1 Mu1.0001 In1.012 -0.36655663 -0.00101555 -0.00133197 0.00000135 VJTU 1 Mu1.0002 In1.012 -0.32581337 0.00103009 0.00137221 0.00000141 VJTU 1 Mu1.0003 In1.012 -0.31708711 0.00049388 0.00064801 0.00000032 VJTU 1 Mu1.0004 In1.012 -0.29510390 -0.00193521 -0.00256690 0.00000497 VJTU 1 Mu1.0005 In1.012 -0.26147409 0.00064988 0.00082835 0.00000054 VJTU 1 Mu1.0006 In1.012 -0.25688959 -0.00038922 -0.00044090 0.00000017 VJTU 1 Mu1.0007 In1.012 -0.23076462 0.00110085 0.00135174 0.00000149 VJTU 1 Mu1.0008 In1.012 -0.21407038 0.00003118 0.00002573 0.00000000 VJTU 1 Mu1.0009 In1.012 -0.19002136 0.00016901 0.00015222 0.00000003 VJTU 1 Mu1.0010 In1.012 -0.18942518 0.00040408 -0.00066760 -0.00000027 VJTU 1 Mu1.0011 In1.012 -0.15871571 0.00068464 -0.00084278 -0.00000058 VJTU 1 Mu1.0012 In1.012 -0.11797245 0.00022226 -0.00047172 -0.00000010 VJTU 1 Mu1.0013 In1.012 -0.05363317 0.00020933 0.00026698 0.00000006 VJTU 1 Mu1.0014 In1.012 0.24295241 0.00006310 -0.00005325 0.00000000 VJTU 1 Mu1.0015 In1.012 0.27020056 -0.00015418 0.00018944 -0.00000003 VJTU 1 Mu1.0016 In1.012 0.28577162 0.00005231 -0.00006960 0.00000000 VJTU 1 Mu1.0001 In1.013 -0.37426332 -0.00006924 -0.00014403 0.00000001 VJTU 1 Mu1.0002 In1.013 -0.33352006 -0.00165938 -0.00219486 0.00000364 VJTU 1 Mu1.0003 In1.013 -0.32479380 -0.00006538 -0.00009908 0.00000001 VJTU 1 Mu1.0004 In1.013 -0.30281059 0.00269406 0.00360626 0.00000972 VJTU 1 Mu1.0005 In1.013 -0.26918078 -0.00019060 -0.00024153 0.00000005 VJTU 1 Mu1.0006 In1.013 -0.26459628 0.00076140 0.00087597 0.00000067 VJTU 1 Mu1.0007 In1.013 -0.23847131 -0.00050901 -0.00059932 0.00000031 VJTU 1 Mu1.0008 In1.013 -0.22177707 0.00005617 0.00005990 0.00000000 VJTU 1 Mu1.0009 In1.013 -0.19772805 -0.00000532 -0.00000912 0.00000000 VJTU 1 Mu1.0010 In1.013 -0.19713187 -0.00004947 -0.00024506 0.00000001 VJTU 1 Mu1.0011 In1.013 -0.16642240 -0.00001376 -0.00048197 0.00000001 VJTU 1 Mu1.0012 In1.013 -0.12567914 -0.00036306 0.00045759 -0.00000017 VJTU 1 Mu1.0013 In1.013 -0.06133986 -0.00029420 -0.00015574 0.00000005 VJTU 1 Mu1.0014 In1.013 0.23524572 -0.00013566 0.00013700 -0.00000002 VJTU 1 Mu1.0015 In1.013 0.26249387 0.00002300 -0.00000917 0.00000000 VJTU 1 Mu1.0016 In1.013 0.27806493 -0.00005634 0.00007608 0.00000000 VJTU 1 Mu1.0017 In1.013 0.29320333 0.00018800 -0.00018560 -0.00000003 VJTU 1 Mu1.0001 In1.014 -0.39687126 -0.00126265 -0.00181654 0.00000229 VJTU 1 Mu1.0002 In1.014 -0.35612800 0.00030683 0.00045621 0.00000014 VJTU 1 Mu1.0003 In1.014 -0.34740175 0.00013418 0.00019733 0.00000003 VJTU 1 Mu1.0004 In1.014 -0.32541854 -0.00075866 -0.00091609 0.00000069 VJTU 1 Mu1.0005 In1.014 -0.29178872 0.00098546 0.00115438 0.00000114 VJTU 1 Mu1.0006 In1.014 -0.28720423 -0.00079788 -0.00089062 0.00000071 VJTU 1 Mu1.0007 In1.014 -0.26107926 0.00208604 0.00247395 0.00000516 VJTU 1 Mu1.0008 In1.014 -0.24438502 0.00091618 0.00101456 0.00000093 VJTU 1 Mu1.0009 In1.014 -0.22033600 0.00002109 -0.00001850 0.00000000 VJTU 1 Mu1.0010 In1.014 -0.21973981 0.00030875 -0.00074667 -0.00000023 VJTU 1 Mu1.0011 In1.014 -0.18903035 0.00066022 0.00087430 0.00000058 VJTU 1 Mu1.0012 In1.014 -0.14828709 0.00009588 0.00018942 0.00000002 VJTU 1 Mu1.0013 In1.014 -0.08394781 -0.00025622 0.00014217 -0.00000004 VJTU 1 Mu1.0014 In1.014 0.21263777 0.00044980 -0.00046232 -0.00000021 VJTU 1 Mu1.0015 In1.014 0.23988592 -0.00008670 0.00004203 0.00000000 VJTU 1 Mu1.0016 In1.014 0.25545698 -0.00033911 0.00039584 -0.00000013 VJTU 1 Mu1.0017 In1.014 0.27059539 -0.00017393 0.00008208 -0.00000001 VJTU 1 Mu1.0001 In1.015 -0.41148660 -0.00166965 -0.00220224 0.00000368 VJTU 1 Mu1.0002 In1.015 -0.37074334 -0.00035622 -0.00046543 0.00000017 VJTU 1 Mu1.0003 In1.015 -0.36201709 -0.00010600 -0.00010369 0.00000001 VJTU 1 Mu1.0004 In1.015 -0.34003387 -0.00047458 -0.00058113 0.00000028 VJTU 1 Mu1.0005 In1.015 -0.30640406 0.00171398 0.00239402 0.00000410 VJTU 1 Mu1.0006 In1.015 -0.30181956 0.00088336 0.00102513 0.00000091 VJTU 1 Mu1.0007 In1.015 -0.27569459 0.00221366 0.00316428 0.00000700 VJTU 1 Mu1.0008 In1.015 -0.25900035 0.00001406 -0.00001275 0.00000000 VJTU 1 Mu1.0009 In1.015 -0.23495133 0.00102752 0.00109884 0.00000113 VJTU 1 Mu1.0010 In1.015 -0.23435515 -0.00008995 -0.00091207 0.00000008 VJTU 1 Mu1.0011 In1.015 -0.20364568 -0.00029570 -0.00004673 0.00000001 VJTU 1 Mu1.0012 In1.015 -0.16290242 -0.00006526 -0.00050100 0.00000003 VJTU 1 Mu1.0013 In1.015 -0.09856314 0.00027059 0.00139976 0.00000038 VJTU 1 Mu1.0014 In1.015 0.19802243 -0.00037427 0.00040574 -0.00000015 VJTU 1 Mu1.0015 In1.015 0.22527059 -0.00002846 0.00007557 0.00000000 VJTU 1 Mu1.0016 In1.015 0.24084164 0.00052886 -0.00061049 -0.00000032 VJTU 1 Mu1.0017 In1.015 0.25598005 0.00007995 0.00002899 0.00000000 VJTU 1 Mu1.0018 In1.015 0.29672331 -0.00017701 0.00020679 -0.00000004 VJTU 1 Mu1.0001 In1.016 -0.44644009 0.00225523 0.00310639 0.00000701 VJTU 1 Mu1.0002 In1.016 -0.40569683 0.00137044 0.00174875 0.00000240 VJTU 1 Mu1.0003 In1.016 -0.39697058 -0.00018230 -0.00028129 0.00000005 VJTU 1 Mu1.0004 In1.016 -0.37498737 -0.00111827 -0.00160401 0.00000179 VJTU 1 Mu1.0005 In1.016 -0.34135755 -0.00173406 -0.00234350 0.00000406 VJTU 1 Mu1.0006 In1.016 -0.33677306 -0.00074189 -0.00090515 0.00000067 VJTU 1 Mu1.0007 In1.016 -0.31064809 -0.00250543 -0.00348477 0.00000873 VJTU 1 Mu1.0008 In1.016 -0.29395385 -0.00069592 -0.00080487 0.00000056 VJTU 1 Mu1.0009 In1.016 -0.26990483 -0.00080787 -0.00087597 0.00000071 VJTU 1 Mu1.0010 In1.016 -0.26930864 -0.00026407 0.00145205 -0.00000038 VJTU 1 Mu1.0011 In1.016 -0.23859918 -0.00032974 0.00000926 0.00000000 VJTU 1 Mu1.0012 In1.016 -0.19785592 0.00024339 -0.00025606 -0.00000006 VJTU 1 Mu1.0013 In1.016 -0.13351663 0.00023904 -0.00125653 -0.00000030 VJTU 1 Mu1.0014 In1.016 0.16306894 0.00006337 -0.00005654 0.00000000 VJTU 1 Mu1.0015 In1.016 0.19031709 -0.00003694 0.00002917 0.00000000 VJTU 1 Mu1.0016 In1.016 0.20588815 -0.00011550 0.00011584 -0.00000001 VJTU 1 Mu1.0017 In1.016 0.22102656 -0.00018290 0.00016145 -0.00000003 VJTU 1 Mu1.0018 In1.016 0.26176982 0.00011235 -0.00011996 -0.00000001 VJTU 1 Mu1.0019 In1.016 0.26608567 0.00012907 -0.00014515 -0.00000002 VJTU 1 Mu1.0001 In1.017 -0.46604901 -0.00399377 -0.00545293 0.00002178 VJTU 1 Mu1.0002 In1.017 -0.42530575 -0.00234690 -0.00298089 0.00000700 VJTU 1 Mu1.0003 In1.017 -0.41657950 0.00016783 0.00028377 0.00000005 VJTU 1 Mu1.0004 In1.017 -0.39459629 0.00196450 0.00283719 0.00000557 VJTU 1 Mu1.0005 In1.017 -0.36096647 0.00328343 0.00444633 0.00001460 VJTU 1 Mu1.0006 In1.017 -0.35638198 0.00109284 0.00134668 0.00000147 VJTU 1 Mu1.0007 In1.017 -0.33025701 0.00496259 0.00693220 0.00003440 VJTU 1 Mu1.0008 In1.017 -0.31356277 0.00140996 0.00166662 0.00000235 VJTU 1 Mu1.0009 In1.017 -0.28951375 0.00145910 0.00161401 0.00000236 VJTU 1 Mu1.0010 In1.017 -0.28891756 0.00032102 -0.00197083 -0.00000063 VJTU 1 Mu1.0011 In1.017 -0.25820810 0.00045060 0.00162302 0.00000073 VJTU 1 Mu1.0012 In1.017 -0.21746484 -0.00042765 0.00044148 -0.00000019 VJTU 1 Mu1.0013 In1.017 -0.15312556 -0.00046431 0.00254791 -0.00000118 VJTU 1 Mu1.0014 In1.017 0.14346002 -0.00012450 0.00009869 -0.00000001 VJTU 1 Mu1.0015 In1.017 0.17070817 0.00000369 -0.00001268 0.00000000 VJTU 1 Mu1.0016 In1.017 0.18627923 0.00017878 -0.00016634 -0.00000003 VJTU 1 Mu1.0017 In1.017 0.20141764 0.00019242 -0.00017396 -0.00000003 VJTU 1 Mu1.0018 In1.017 0.24216090 -0.00014777 0.00015268 -0.00000002 VJTU 1 Mu1.0019 In1.017 0.24647675 -0.00022557 0.00024972 -0.00000006 VJTU 2 Mu2.0001 In2.004 -0.16833177 0.00142205 0.00144380 0.00000205 VJTU 2 Mu2.0002 In2.004 -0.13762231 -0.00352770 -0.00292383 0.00001031 VJTU 2 Mu2.0003 In2.004 -0.12551256 0.00211710 0.00159391 0.00000337 VJTU 2 Mu2.0004 In2.004 -0.09687905 -0.00003938 -0.00000222 0.00000000 VJTU 2 Mu2.0005 In2.004 -0.09480310 -0.00255600 -0.00155697 0.00000398 VJTU 2 Mu2.0006 In2.004 -0.06531504 0.00364196 0.00155083 0.00000565 VJTU 2 Mu2.0007 In2.004 -0.05405984 0.00162704 0.00055786 0.00000091 VJTU 2 Mu2.0008 In2.004 -0.03460558 -0.00779543 -0.00179676 0.00001401 VJTU 2 Mu2.0009 In2.004 -0.03253976 -0.00177283 -0.00037935 0.00000067 VJTU 2 Mu2.0010 In2.004 0.00613768 -0.00139767 0.00005407 -0.00000008 VJTU 2 Mu2.0011 In2.004 0.01027945 0.00132261 -0.00008767 -0.00000012 VJTU 2 Mu2.0012 In2.004 0.03950915 -0.00102037 0.00037240 -0.00000038 VJTU 2 Mu2.0013 In2.004 0.07047697 -0.00035816 0.00014107 -0.00000005 VJTU 2 Mu2.0014 In2.004 0.08232836 -0.00107633 0.00111258 -0.00000120 VJTU 2 Mu2.0015 In2.004 0.14252588 0.00124941 0.00117543 0.00000147 VJTU 2 Mu2.0001 In2.005 -0.28359477 0.00119397 0.00151836 0.00000181 VJTU 2 Mu2.0002 In2.005 -0.25288530 0.00002931 0.00002014 0.00000000 VJTU 2 Mu2.0003 In2.005 -0.24077556 0.00052892 0.00055747 0.00000029 VJTU 2 Mu2.0004 In2.005 -0.21214204 -0.00296969 -0.00317614 0.00000943 VJTU 2 Mu2.0005 In2.005 -0.21006609 0.00077465 0.00089664 0.00000069 VJTU 2 Mu2.0006 In2.005 -0.18057804 0.00374781 0.00370190 0.00001387 VJTU 2 Mu2.0007 In2.005 -0.16932283 0.00030800 0.00024087 0.00000007 VJTU 2 Mu2.0008 In2.005 -0.14986857 -0.00826814 -0.00718450 0.00005940 VJTU 2 Mu2.0009 In2.005 -0.14780276 -0.00171562 -0.00145898 0.00000250 VJTU 2 Mu2.0010 In2.005 -0.10912531 -0.00118403 -0.00074985 0.00000089 VJTU 2 Mu2.0011 In2.005 -0.10498355 0.00181139 0.00110992 0.00000201 VJTU 2 Mu2.0012 In2.005 -0.07575385 -0.00043030 -0.00025106 0.00000011 VJTU 2 Mu2.0013 In2.005 -0.04478603 -0.00050130 -0.00013035 0.00000007 VJTU 2 Mu2.0014 In2.005 -0.03293464 -0.00123046 -0.00023771 0.00000029 VJTU 2 Mu2.0015 In2.005 0.02726288 0.00177444 0.00010043 0.00000018 VJTU 2 Mu2.0001 In2.006 -0.37117921 -0.00020029 -0.00040030 0.00000008 VJTU 2 Mu2.0002 In2.006 -0.34046975 0.00127502 0.00199233 0.00000254 VJTU 2 Mu2.0003 In2.006 -0.32836001 -0.00026218 -0.00038135 0.00000010 VJTU 2 Mu2.0004 In2.006 -0.29972649 -0.00009005 -0.00002975 0.00000000 VJTU 2 Mu2.0005 In2.006 -0.29765054 0.00133948 0.00173523 0.00000232 VJTU 2 Mu2.0006 In2.006 -0.26816248 0.00115256 0.00142869 0.00000165 VJTU 2 Mu2.0007 In2.006 -0.25690728 0.00017699 0.00017807 0.00000003 VJTU 2 Mu2.0008 In2.006 -0.23745302 -0.00264275 -0.00312016 0.00000825 VJTU 2 Mu2.0009 In2.006 -0.23538721 -0.00037388 -0.00043872 0.00000016 VJTU 2 Mu2.0010 In2.006 -0.19670976 -0.00043498 -0.00043714 0.00000019 VJTU 2 Mu2.0011 In2.006 -0.19256800 0.00086139 0.00083202 0.00000072 VJTU 2 Mu2.0012 In2.006 -0.16333830 -0.00049084 0.00080453 -0.00000039 VJTU 2 Mu2.0013 In2.006 -0.13237048 -0.00024243 -0.00017604 0.00000004 VJTU 2 Mu2.0014 In2.006 -0.12051909 -0.00032198 0.00005516 -0.00000002 VJTU 2 Mu2.0015 In2.006 -0.06032157 0.00093004 -0.00002758 -0.00000003 VJTU 2 Mu2.0016 In2.006 0.23167951 0.00004080 -0.00006059 0.00000000 VJTU 2 Mu2.0017 In2.006 0.26238898 0.00000008 0.00002903 0.00000000 VJTU 2 Mu2.0018 In2.006 0.29628744 0.00081138 -0.00096448 -0.00000078 VJTU 2 Mu2.0001 In2.007 -0.44726977 0.00020544 0.00016746 0.00000003 VJTU 2 Mu2.0002 In2.007 -0.41656030 0.00002759 0.00017665 0.00000000 VJTU 2 Mu2.0003 In2.007 -0.40445056 0.00009294 0.00007885 0.00000001 VJTU 2 Mu2.0004 In2.007 -0.37581704 -0.00025312 -0.00030997 0.00000008 VJTU 2 Mu2.0005 In2.007 -0.37374109 0.00089046 0.00114140 0.00000102 VJTU 2 Mu2.0006 In2.007 -0.34425304 0.00207010 0.00290668 0.00000602 VJTU 2 Mu2.0007 In2.007 -0.33299783 0.00087767 0.00103916 0.00000091 VJTU 2 Mu2.0008 In2.007 -0.31354357 -0.00451289 -0.00625182 0.00002821 VJTU 2 Mu2.0009 In2.007 -0.31147776 0.00048516 0.00057293 0.00000028 VJTU 2 Mu2.0010 In2.007 -0.27280031 -0.00114321 -0.00136410 0.00000156 VJTU 2 Mu2.0011 In2.007 -0.26865855 0.00113657 0.00132160 0.00000150 VJTU 2 Mu2.0012 In2.007 -0.23942885 -0.00028262 0.00049408 -0.00000014 VJTU 2 Mu2.0013 In2.007 -0.20846103 -0.00043634 -0.00045439 0.00000020 VJTU 2 Mu2.0014 In2.007 -0.19660964 -0.00124235 -0.00121141 0.00000150 VJTU 2 Mu2.0015 In2.007 -0.13641212 0.00144090 -0.00115462 -0.00000166 VJTU 2 Mu2.0016 In2.007 0.15558896 0.00018772 -0.00020772 -0.00000004 VJTU 2 Mu2.0017 In2.007 0.18629843 -0.00060056 0.00066371 -0.00000040 VJTU 2 Mu2.0018 In2.007 0.22019688 0.00061890 -0.00067291 -0.00000042 VJTU 2 Mu2.0019 In2.007 0.22704169 0.00004213 -0.00004409 0.00000000 VJTU 2 Mu2.0020 In2.007 0.26301609 -0.00028060 0.00032130 -0.00000009 VJTU 2 Mu2.0021 In2.007 0.29138097 -0.00021664 0.00026836 -0.00000006 VJTU 2 Mu2.0001 In2.008 -0.46103899 0.00072968 0.00089486 0.00000065 VJTU 2 Mu2.0002 In2.008 -0.43032952 -0.00066395 -0.00087831 0.00000058 VJTU 2 Mu2.0003 In2.008 -0.41821978 0.00107644 0.00138973 0.00000150 VJTU 2 Mu2.0004 In2.008 -0.38958626 -0.00101153 -0.00132603 0.00000134 VJTU 2 Mu2.0005 In2.008 -0.38751031 -0.00081095 -0.00122897 0.00000100 VJTU 2 Mu2.0006 In2.008 -0.35802226 0.00364469 0.00507324 0.00001849 VJTU 2 Mu2.0007 In2.008 -0.34676705 0.00165269 0.00201203 0.00000333 VJTU 2 Mu2.0008 In2.008 -0.32731279 -0.00779027 -0.01077837 0.00008397 VJTU 2 Mu2.0009 In2.008 -0.32524698 0.00067894 0.00083274 0.00000057 VJTU 2 Mu2.0010 In2.008 -0.28656953 -0.00195651 -0.00235599 0.00000461 VJTU 2 Mu2.0011 In2.008 -0.28242777 0.00145600 0.00172108 0.00000251 VJTU 2 Mu2.0012 In2.008 -0.25319807 -0.00050396 -0.00077699 0.00000039 VJTU 2 Mu2.0013 In2.008 -0.22223025 -0.00063640 -0.00068873 0.00000044 VJTU 2 Mu2.0014 In2.008 -0.21037886 -0.00209271 -0.00302246 0.00000633 VJTU 2 Mu2.0015 In2.008 -0.15018134 0.00191978 -0.00240999 -0.00000463 VJTU 2 Mu2.0016 In2.008 0.14181974 0.00020831 -0.00022843 -0.00000005 VJTU 2 Mu2.0017 In2.008 0.17252921 -0.00059607 0.00065604 -0.00000039 VJTU 2 Mu2.0018 In2.008 0.20642767 0.00037348 -0.00037080 -0.00000014 VJTU 2 Mu2.0019 In2.008 0.21327247 0.00002692 -0.00002854 0.00000000 VJTU 2 Mu2.0020 In2.008 0.24924688 -0.00020742 0.00023114 -0.00000005 VJTU 2 Mu2.0021 In2.008 0.27761175 -0.00030805 0.00037522 -0.00000012 VJTU 2 Mu2.0001 In2.009 -0.49736305 0.00069202 0.00094908 0.00000066 VJTU 2 Mu2.0002 In2.009 -0.46665359 -0.00137257 -0.00198504 0.00000272 VJTU 2 Mu2.0003 In2.009 -0.45454384 0.00196605 0.00268719 0.00000528 VJTU 2 Mu2.0004 In2.009 -0.42591033 -0.00085338 -0.00120698 0.00000103 VJTU 2 Mu2.0005 In2.009 -0.42383438 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0.00007408 -0.00000001 VJTU 2 Mu2.0020 In2.009 0.21292281 0.00021312 -0.00020086 -0.00000004 VJTU 2 Mu2.0021 In2.009 0.24128768 -0.00006424 0.00008162 -0.00000001 VJTU 2 Mu2.0022 In2.009 0.27312033 0.00005795 -0.00005555 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 0.01638386 0.00018035 -0.00001434 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 0.05438011 0.00059451 -0.00018897 -0.00000011 VJTIM 1 Mu1.0003 In1.010 In1.009 0.06248113 -0.00001759 0.00000723 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 0.08721614 0.00029749 -0.00015526 -0.00000005 VJTIM 1 Mu1.0005 In1.010 In1.009 0.11872093 -0.00025464 0.00015595 -0.00000004 VJTIM 1 Mu1.0006 In1.010 In1.009 0.12267865 0.00064063 -0.00039704 -0.00000025 VJTIM 1 Mu1.0007 In1.010 In1.009 0.15155696 0.00013112 -0.00008734 -0.00000001 VJTIM 1 Mu1.0008 In1.010 In1.009 0.16549786 0.00063264 -0.00050605 -0.00000032 VJTIM 1 Mu1.0009 In1.010 In1.009 0.18955321 0.00201101 -0.00180167 -0.00000362 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.01981679 -0.00031987 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In1.010 -0.05358424 0.00071087 0.00019950 0.00000014 VJTIM 1 Mu1.0006 In1.011 In1.010 -0.04962652 -0.00098216 -0.00027419 0.00000027 VJTIM 1 Mu1.0007 In1.011 In1.010 -0.02074821 0.00024324 0.00002797 0.00000001 VJTIM 1 Mu1.0008 In1.011 In1.010 -0.00680731 0.00011441 0.00000595 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 0.01724804 -0.00062917 0.00006166 -0.00000004 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.09950926 -0.00012046 -0.00006828 0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.06151301 -0.00028733 -0.00010901 0.00000003 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.05341199 0.00057400 0.00019154 0.00000011 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.02867698 -0.00017204 -0.00002203 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 0.00282782 0.00011813 -0.00000197 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.009 0.00678553 -0.00143519 0.00006076 -0.00000009 VJTIM 1 Mu1.0007 In1.012 In1.009 0.03566384 0.00061124 -0.00012952 -0.00000008 VJTIM 1 Mu1.0008 In1.012 In1.009 0.04960474 0.00047940 -0.00014490 -0.00000007 VJTIM 1 Mu1.0009 In1.012 In1.009 0.07366009 -0.00059447 0.00024916 -0.00000015 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.23561377 0.00014657 0.00013157 0.00000002 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.19761752 -0.00035977 -0.00031107 0.00000011 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.18951650 -0.00025916 -0.00018994 0.00000005 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.16478149 0.00126647 0.00097073 0.00000123 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.13327670 0.00006798 0.00005567 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.12931898 -0.00158298 -0.00112134 0.00000178 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.10044067 0.00052070 0.00029694 0.00000015 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.08649977 0.00072138 0.00034828 0.00000025 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.06244442 -0.00008287 -0.00003722 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.27181442 0.00021306 0.00022364 0.00000005 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.23381818 0.00000271 0.00002738 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.22571715 0.00040173 0.00032152 0.00000013 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.20098215 -0.00178637 -0.00158049 0.00000282 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.16947735 0.00006524 0.00001169 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.16551963 -0.00059716 -0.00049046 0.00000029 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.13664132 0.00013130 0.00005656 0.00000001 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.12270042 0.00015398 0.00009831 0.00000002 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.09864508 -0.00058190 -0.00031565 0.00000018 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.10721595 0.00010788 0.00004943 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.06921970 0.00034985 0.00013072 0.00000005 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.06111868 0.00015756 0.00005946 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.03638367 0.00025388 0.00005940 0.00000002 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.00487888 0.00001203 0.00000060 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.00092116 -0.00023281 -0.00000147 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 0.02795715 0.00008135 -0.00001439 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.009 0.04189805 0.00023687 -0.00005889 -0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.009 0.06595340 0.00082046 -0.00030333 -0.00000025 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.24332046 0.00009055 0.00008732 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.20532421 -0.00006985 -0.00005678 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.19722319 -0.00008045 -0.00006424 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.17248819 0.00060806 0.00049546 0.00000030 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.14098339 0.00003273 0.00003544 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.13702567 -0.00045364 -0.00034066 0.00000015 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.10814736 0.00002533 0.00003366 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.09420646 0.00010710 0.00006467 0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.07015111 0.00045588 0.00018152 0.00000008 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.27952112 0.00019279 0.00017246 0.00000003 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.24152487 0.00027841 0.00024202 0.00000007 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.23342385 0.00002495 0.00002775 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.20868884 0.00028442 0.00030021 0.00000009 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.17718404 -0.00023075 -0.00016625 0.00000004 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.17322633 0.00013490 0.00009935 0.00000001 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.14434801 -0.00008625 -0.00004534 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.13040712 0.00003910 0.00002570 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.10635177 0.00045071 0.00026483 0.00000012 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.35921358 0.00050029 0.00053861 0.00000027 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.32121733 -0.00155830 -0.00160497 0.00000250 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.31311631 -0.00008717 -0.00009291 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.28838130 0.00376273 0.00365215 0.00001374 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.25687651 -0.00029483 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In1.009 -0.02352910 -0.00042382 -0.00005562 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.009 0.00534921 0.00012185 -0.00000279 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 0.01929011 -0.00015216 0.00001820 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.009 0.04334546 -0.00073795 0.00018652 -0.00000014 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.26592841 0.00009191 0.00009956 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.22793216 0.00029762 0.00026511 0.00000008 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.21983114 -0.00011092 -0.00008627 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.19509613 0.00032806 0.00024259 0.00000008 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.16359134 -0.00025623 -0.00019882 0.00000005 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.15963362 -0.00016421 -0.00012025 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.13075531 0.00015313 0.00008001 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.11681441 0.00011862 0.00006845 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.09275906 0.00026011 0.00014558 0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.30212906 0.00067265 0.00079884 0.00000054 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.26413281 0.00110760 0.00116587 0.00000129 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.25603179 0.00007937 0.00005270 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.23129678 0.00064094 0.00054016 0.00000035 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.19979199 0.00001325 -0.00001258 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.19583427 -0.00037994 -0.00034195 0.00000013 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.16695596 -0.00036559 -0.00036061 0.00000013 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.15301506 0.00020526 0.00015412 0.00000003 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.12895971 0.00112560 0.00076841 0.00000086 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.38182152 0.00037373 0.00038641 0.00000014 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.34382528 -0.00081532 -0.00086985 0.00000071 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.33572425 0.00006245 0.00005906 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.31098925 0.00114481 0.00118702 0.00000136 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.27948445 -0.00004974 -0.00005967 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.27552673 -0.00057400 -0.00066919 0.00000038 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.24664842 -0.00015083 -0.00012562 0.00000002 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.23270752 0.00021626 0.00021794 0.00000005 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.20865218 -0.00037558 -0.00036631 0.00000014 VJTIM 1 Mu1.0010 In1.014 In1.012 0.22431527 0.00027188 -0.00030885 -0.00000008 VJTIM 1 Mu1.0011 In1.014 In1.012 0.25217681 0.00017653 -0.00019637 -0.00000003 VJTIM 1 Mu1.0012 In1.014 In1.012 0.26713448 -0.00011814 0.00014466 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.012 0.28501284 -0.00018364 0.00020489 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.38952822 -0.00008857 -0.00011031 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.35153197 0.00018136 0.00020091 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.34343095 -0.00001005 -0.00000340 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.31869594 -0.00053372 -0.00056557 0.00000030 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.28719114 -0.00008156 -0.00007453 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.28323343 -0.00020220 -0.00022768 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.25435511 0.00024093 0.00023673 0.00000006 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.24041422 0.00008160 0.00009513 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.21635887 0.00007236 0.00010169 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.013 0.21660857 0.00005681 -0.00006843 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.013 0.24447012 0.00022590 -0.00024952 -0.00000006 VJTIM 1 Mu1.0012 In1.014 In1.013 0.25942778 -0.00001447 0.00001847 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.013 0.27730615 0.00002972 -0.00004394 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.008 0.29451205 -0.00010404 0.00010501 -0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.14443923 -0.00013379 -0.00009027 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.10644298 -0.00034513 -0.00018142 0.00000006 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.09834196 0.00010680 0.00005186 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.07360695 -0.00008844 -0.00005131 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.04210216 -0.00007542 -0.00002431 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.03814444 0.00008009 0.00001113 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.00926613 0.00000581 0.00000047 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 0.00467477 0.00001148 -0.00000054 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.02873012 -0.00059994 0.00009971 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.28054374 -0.00014034 -0.00014693 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.24254750 -0.00006343 -0.00001255 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.23444647 0.00011027 0.00009721 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.20971147 0.00016777 0.00018974 0.00000003 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.17820667 0.00004764 0.00006247 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.17424895 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Mu1.0010 In1.015 In1.011 0.28939239 -0.00016106 0.00018565 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.39643686 0.00004153 0.00004787 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.35844061 -0.00009295 -0.00011649 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.35033959 -0.00012849 -0.00015478 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.32560458 -0.00001077 -0.00005826 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.29409979 -0.00018012 -0.00018203 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.29014207 0.00047200 0.00053662 0.00000025 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.26126376 -0.00029919 -0.00025699 0.00000008 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.24732286 -0.00017505 -0.00018584 0.00000003 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.22326751 -0.00037589 -0.00033157 0.00000012 VJTIM 1 Mu1.0010 In1.015 In1.012 0.20969993 -0.00029115 0.00028852 -0.00000008 VJTIM 1 Mu1.0011 In1.015 In1.012 0.23756147 0.00012515 -0.00015605 -0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 0.25251914 0.00013436 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0.24481245 0.00000536 -0.00000592 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.013 0.26269081 -0.00010501 0.00013565 -0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.42675150 0.00007040 0.00010035 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.38875525 0.00021184 0.00023271 0.00000005 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.38065423 -0.00001517 -0.00001290 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.35591922 0.00016291 0.00013611 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.32441442 -0.00031032 -0.00029716 0.00000009 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.32045671 0.00010536 0.00011999 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.29157840 0.00000411 -0.00006349 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.27763750 0.00003213 0.00004187 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.25358215 0.00020430 0.00022225 0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.014 0.17938529 -0.00005936 0.00005416 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.014 0.20724684 0.00022828 -0.00024844 -0.00000006 VJTIM 1 Mu1.0012 In1.015 In1.014 0.22220450 0.00001187 -0.00000989 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.014 0.24008287 -0.00002685 0.00004330 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.014 0.27807911 -0.00000541 0.00000500 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.014 0.28240202 -0.00009006 0.00010834 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.008 0.25955856 -0.00012093 0.00012597 -0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.008 0.29755481 -0.00034766 0.00039366 -0.00000014 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.17939272 0.00002416 0.00002179 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.14139647 0.00030191 0.00022534 0.00000007 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.13329545 -0.00026323 -0.00020108 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.10856045 0.00008103 0.00005665 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.07705565 0.00011925 0.00005318 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.07309793 0.00064740 0.00028721 0.00000019 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.04421962 -0.00039003 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In1.011 -0.35169789 -0.00048369 -0.00054749 0.00000026 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.31370164 -0.00144616 -0.00153578 0.00000222 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.30560062 -0.00015333 -0.00011495 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.28086561 -0.00061080 -0.00064248 0.00000039 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.24936082 -0.00024420 -0.00015294 0.00000004 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.24540310 0.00004428 0.00006650 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.21652479 0.00055466 0.00054796 0.00000030 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.20258389 -0.00012327 -0.00008393 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.17852854 -0.00190896 -0.00157132 0.00000300 VJTIM 1 Mu1.0010 In1.016 In1.011 0.25443890 0.00002144 -0.00002996 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.011 0.28230044 0.00038201 -0.00044461 -0.00000017 VJTIM 1 Mu1.0012 In1.016 In1.011 0.29725811 -0.00000248 0.00001207 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.43139035 -0.00027743 -0.00027921 0.00000008 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.39339410 0.00064923 0.00073188 0.00000048 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.38529308 0.00002250 0.00004422 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.36055808 -0.00041557 -0.00043300 0.00000018 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.32905328 0.00017792 0.00020336 0.00000004 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.32509556 -0.00036896 -0.00041888 0.00000015 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.29621725 0.00041244 0.00040273 0.00000017 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.28227635 0.00016775 0.00019373 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.25822100 0.00064799 0.00065210 0.00000042 VJTIM 1 Mu1.0010 In1.016 In1.012 0.17474644 0.00003894 -0.00004621 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 0.20260798 -0.00007691 0.00009309 -0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.012 0.21756565 -0.00001839 0.00002578 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 0.23544401 -0.00005447 0.00000664 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 0.27344026 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Mu1.0012 In1.016 In1.013 0.20985896 0.00001566 -0.00001773 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.013 0.22773732 -0.00009275 0.00010844 -0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.013 0.26573357 -0.00002008 0.00003537 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.013 0.27005648 -0.00001496 0.00001955 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.46170499 0.00005234 0.00000594 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.42370874 0.00015918 0.00017968 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.41560772 0.00000890 0.00001028 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.39087271 0.00015496 0.00014307 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.35936792 0.00021945 0.00021190 0.00000005 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.35541020 -0.00033602 -0.00039507 0.00000013 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.32653189 0.00009606 0.00014973 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.31259099 0.00011631 0.00012309 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.28853564 0.00020465 0.00022864 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.014 0.14443180 0.00012712 -0.00011292 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.014 0.17229334 -0.00002254 0.00003448 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.014 0.18725101 -0.00003909 0.00004367 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.014 0.20512937 -0.00014311 0.00010996 -0.00000002 VJTIM 1 Mu1.0014 In1.016 In1.014 0.24312562 0.00001558 -0.00001886 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.014 0.24744853 0.00001082 -0.00001484 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.47632032 0.00007007 0.00009971 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.43832408 0.00028615 0.00032191 0.00000009 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.43022305 -0.00003249 -0.00004079 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.40548805 0.00006770 0.00011435 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.37398325 -0.00027545 -0.00025051 0.00000007 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.37002553 0.00022548 0.00025684 0.00000006 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.34114722 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In1.017 In1.009 -0.19900164 0.00001106 0.00005617 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.16100539 -0.00057019 -0.00047875 0.00000027 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.15290437 -0.00006548 -0.00004148 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.12816937 -0.00016875 -0.00009487 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.09666457 -0.00034062 -0.00019172 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.09270685 0.00003371 0.00000587 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.06382854 0.00019841 0.00004684 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.04988764 0.00001054 -0.00000166 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.02583229 -0.00062041 -0.00009710 0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.33510616 0.00000131 0.00001927 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.29710991 0.00060870 0.00071984 0.00000044 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.28900889 -0.00001383 -0.00000886 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.26427388 0.00052512 0.00050242 0.00000026 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.23276908 -0.00031001 -0.00025941 0.00000008 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.22881137 -0.00006215 -0.00005067 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.19993306 0.00013359 0.00006225 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.18599216 0.00005301 0.00004397 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.16193681 0.00161014 0.00124775 0.00000201 VJTIM 1 Mu1.0010 In1.017 In1.010 0.27103063 0.00003694 -0.00005497 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.010 0.29889218 0.00043147 -0.00053207 -0.00000023 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.37130681 0.00059595 0.00076838 0.00000046 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.33331056 0.00248534 0.00269299 0.00000669 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.32520954 0.00003581 0.00000021 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.30047453 0.00146353 0.00152599 0.00000223 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.26896974 0.00055175 0.00040404 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.26501202 0.00023958 0.00021587 0.00000005 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.23613371 -0.00097344 -0.00103555 0.00000101 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.22219281 0.00012414 0.00006725 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.19813746 0.00350832 0.00309671 0.00001086 VJTIM 1 Mu1.0010 In1.017 In1.011 0.23482998 -0.00005065 0.00005851 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.011 0.26269152 -0.00054741 0.00062165 -0.00000034 VJTIM 1 Mu1.0012 In1.017 In1.011 0.27764919 0.00001062 -0.00002337 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 0.29552755 -0.00017119 0.00021043 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.45099927 0.00039819 0.00039237 0.00000016 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.41300303 -0.00105513 -0.00119666 0.00000126 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.40490200 0.00007554 0.00004655 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.38016700 0.00048320 0.00050897 0.00000025 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.34866220 -0.00029534 -0.00034683 0.00000010 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.34470448 0.00030581 0.00033967 0.00000010 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.31582617 -0.00062804 -0.00062119 0.00000039 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.30188527 -0.00017098 -0.00020906 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.27782992 -0.00120609 -0.00125782 0.00000152 VJTIM 1 Mu1.0010 In1.017 In1.012 0.15513752 -0.00008413 0.00007778 -0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.012 0.18299906 0.00025224 -0.00024197 -0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.012 0.19795673 0.00003378 -0.00004072 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 0.21583509 -0.00025634 0.00027534 -0.00000007 VJTIM 1 Mu1.0014 In1.017 In1.012 0.25383134 0.00016257 -0.00017894 -0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.012 0.25815425 -0.00002522 0.00003203 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.45870596 -0.00001966 -0.00005469 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.42070972 0.00010155 0.00017346 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.41260869 0.00002044 0.00002034 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.38787369 0.00026198 0.00025104 0.00000007 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.35636889 -0.00017027 -0.00012658 0.00000002 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.35241117 0.00007795 0.00010512 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.32353286 -0.00000288 0.00001260 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.30959196 0.00001553 0.00002193 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.28553662 0.00063889 0.00067592 0.00000043 VJTIM 1 Mu1.0010 In1.017 In1.013 0.14743083 -0.00002448 0.00002046 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.17529237 0.00028164 -0.00025566 -0.00000007 VJTIM 1 Mu1.0012 In1.017 In1.013 0.19025004 -0.00000343 0.00000451 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 0.20812840 -0.00002552 0.00002216 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.013 0.24612465 0.00029348 -0.00031553 -0.00000009 VJTIM 1 Mu1.0015 In1.017 In1.013 0.25044756 0.00002093 -0.00002485 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.48131391 0.00005305 0.00010620 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.44331766 -0.00037087 -0.00041645 0.00000015 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.43521664 0.00001267 0.00000844 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.41048163 0.00002283 0.00006370 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.37897684 -0.00036876 -0.00036506 0.00000013 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.37501912 0.00006454 0.00006423 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.34614081 0.00002561 -0.00006954 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.33219991 -0.00001851 -0.00000760 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.30814456 -0.00039512 -0.00044290 0.00000017 VJTIM 1 Mu1.0010 In1.017 In1.014 0.12482288 -0.00002296 0.00001998 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.014 0.15268442 0.00017454 -0.00014815 -0.00000003 VJTIM 1 Mu1.0012 In1.017 In1.014 0.16764209 -0.00000950 0.00000525 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.014 0.18552045 -0.00006822 0.00006014 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.014 0.22351670 0.00004398 -0.00003680 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.014 0.22783961 -0.00001524 0.00001782 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 0.28785752 -0.00018924 0.00022882 -0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.49592925 -0.00004655 -0.00010420 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.45793300 -0.00049662 -0.00057289 0.00000028 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.44983198 -0.00001875 -0.00002166 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.42509697 -0.00034982 -0.00038673 0.00000014 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.39359217 0.00033914 0.00030759 0.00000010 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.38963445 -0.00002672 -0.00002645 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.36075614 -0.00009506 0.00003533 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.34681524 -0.00004542 -0.00006362 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.32275990 -0.00103554 -0.00107743 0.00000112 VJTIM 1 Mu1.0010 In1.017 In1.015 0.11020754 -0.00000330 -0.00000254 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.015 0.13806909 -0.00023478 0.00018855 -0.00000004 VJTIM 1 Mu1.0012 In1.017 In1.015 0.15302675 0.00002116 -0.00001734 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 0.17090512 -0.00018177 0.00015696 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.015 0.20890136 -0.00004821 0.00006438 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.015 0.21322428 -0.00002198 0.00001869 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.015 0.27324219 0.00046613 -0.00054183 -0.00000025 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.53088274 -0.00014776 -0.00011154 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.49288649 0.00001505 0.00002630 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.48478547 -0.00002509 -0.00000851 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.46005046 0.00001117 -0.00000040 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.42854567 0.00013815 0.00014431 0.00000002 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.42458795 -0.00014387 -0.00016043 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.39570964 0.00027413 0.00024797 0.00000007 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.38176874 0.00005117 0.00006941 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.35771339 -0.00005280 -0.00004928 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.016 0.07525405 0.00004025 -0.00001991 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.016 0.10311560 -0.00000495 0.00000622 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 0.11807326 -0.00001241 0.00001051 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.016 0.13595162 -0.00001403 -0.00000128 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.016 0.17394787 -0.00005243 0.00004186 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.016 0.17827078 0.00000151 -0.00000286 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.016 0.23828870 0.00000352 -0.00000428 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.04626101 0.00033457 0.00008106 0.00000003 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.00826476 -0.00011643 -0.00000422 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.00016374 -0.00003170 -0.00000003 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 0.02457127 0.00077873 -0.00010667 -0.00000008 VJTIM 1 Mu1.0005 In2.005 In2.004 0.05607606 -0.00023435 0.00007375 -0.00000002 VJTIM 1 Mu1.0006 In2.005 In2.004 0.06003378 0.00090591 -0.00029836 -0.00000027 VJTIM 1 Mu1.0007 In2.005 In2.004 0.08891209 0.00063760 -0.00030271 -0.00000019 VJTIM 1 Mu1.0008 In2.005 In2.004 0.10285299 0.00194835 -0.00109659 -0.00000214 VJTIM 1 Mu1.0009 In2.005 In2.004 0.12690834 0.00130738 -0.00081467 -0.00000107 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.13384546 -0.00013757 -0.00012152 0.00000002 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.09584921 0.00015286 0.00007741 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.08774819 0.00033601 0.00015593 0.00000005 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.06301318 -0.00028828 -0.00009637 0.00000003 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.03150839 0.00027197 0.00004946 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.02755067 -0.00030614 -0.00006155 0.00000002 VJTIM 1 Mu1.0007 In2.006 In2.004 0.00132764 0.00092188 -0.00000712 -0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.004 0.01526854 0.00136414 -0.00012416 -0.00000017 VJTIM 1 Mu1.0009 In2.006 In2.004 0.03932389 0.00019740 -0.00004268 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.24910845 0.00034174 0.00032106 0.00000011 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.21111221 -0.00033135 -0.00031660 0.00000010 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.20301118 0.00013517 0.00011509 0.00000002 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.17827618 0.00095181 0.00080240 0.00000076 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.14677138 0.00034622 0.00026152 0.00000009 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.14281366 -0.00074273 -0.00062171 0.00000046 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.11393535 0.00076873 0.00048301 0.00000037 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.09999445 0.00082868 0.00047285 0.00000039 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.07593910 -0.00016491 -0.00006138 0.00000001 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.20993601 -0.00014238 -0.00014182 0.00000002 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.17193976 0.00002863 0.00003213 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.16383874 0.00030657 0.00025143 0.00000008 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.13910373 -0.00005592 -0.00005391 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.10759894 0.00013941 0.00007741 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.10364122 -0.00015950 -0.00014280 0.00000002 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.07476291 0.00030295 0.00012312 0.00000004 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.06082201 0.00125894 0.00045327 0.00000057 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.03676666 0.00002580 0.00000533 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.32519901 0.00014387 0.00014826 0.00000002 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.28720276 -0.00026117 -0.00025830 0.00000007 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.27910174 0.00004044 0.00003737 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.25436673 0.00053192 0.00053019 0.00000028 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.22286193 0.00013100 0.00012399 0.00000002 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.21890422 -0.00063458 -0.00070638 0.00000045 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.19002590 0.00034108 0.00030413 0.00000010 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.17608501 0.00036665 0.00038175 0.00000014 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.15202966 0.00004712 0.00003346 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.005 0.28093778 0.00045670 -0.00052532 -0.00000024 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.41278345 0.00003898 0.00002864 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.37478721 -0.00002132 -0.00003602 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.36668618 -0.00002175 -0.00007565 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.34195118 -0.00000281 0.00002751 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.31044638 0.00005983 0.00006580 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.30648866 -0.00045785 -0.00045925 0.00000021 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.27761035 0.00014769 0.00016178 0.00000002 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.26366945 -0.00034858 -0.00033618 0.00000012 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.23961411 0.00000163 -0.00000251 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.006 0.19335334 -0.00023916 0.00021629 -0.00000005 VJTIM 1 Mu1.0011 In2.007 In2.006 0.22121488 0.00000683 -0.00000691 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.006 0.23617255 -0.00007812 0.00008285 -0.00000001 VJTIM 1 Mu1.0013 In2.007 In2.006 0.25405091 -0.00008848 0.00008828 -0.00000001 VJTIM 1 Mu1.0014 In2.007 In2.006 0.29204716 0.00003331 -0.00003020 0.00000000 VJTIM 1 Mu1.0015 In2.007 In2.006 0.29637007 -0.00004691 0.00005444 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.22370523 -0.00001847 -0.00001209 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.18570898 -0.00006822 -0.00004453 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.17760796 0.00016301 0.00015519 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.15287295 0.00018064 0.00011384 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.12136816 -0.00002042 -0.00001614 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.11741044 0.00021933 0.00007405 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.08853213 -0.00001134 -0.00000944 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.07459123 0.00097555 0.00043665 0.00000043 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.05053588 0.00011741 0.00003148 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.33896822 0.00001303 0.00002715 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.30097198 -0.00018653 -0.00017827 0.00000003 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.29287095 0.00002111 0.00001523 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.26813595 0.00019167 0.00018950 0.00000004 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.23663115 -0.00002731 -0.00003214 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.23267343 -0.00051189 -0.00056364 0.00000029 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.20379512 0.00003895 0.00002948 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.18985422 -0.00063580 -0.00046255 0.00000029 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.16579888 0.00010142 0.00007429 0.00000001 VJTIM 1 Mu1.0010 In2.008 In2.005 0.26716857 0.00023467 -0.00025524 -0.00000006 VJTIM 1 Mu1.0011 In2.008 In2.005 0.29503011 -0.00013713 0.00016952 -0.00000002 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.42655267 -0.00001771 -0.00003250 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.38855643 -0.00000284 -0.00001224 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.38045540 0.00004975 -0.00007125 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.35572040 -0.00012405 -0.00011038 0.00000001 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.32421560 0.00002037 0.00002061 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.32025788 -0.00063391 -0.00058334 0.00000037 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.29137957 0.00007102 0.00007607 0.00000001 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.27743867 -0.00102344 -0.00104900 0.00000107 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.25338332 0.00001194 0.00000477 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.006 0.17958412 -0.00012605 0.00013987 -0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.006 0.20744566 0.00000254 -0.00000790 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.006 0.22240333 -0.00013699 0.00013254 -0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.006 0.24028169 -0.00003108 0.00004012 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.006 0.27827794 0.00006793 -0.00006987 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.006 0.28260085 -0.00002232 0.00002491 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.50264323 -0.00000590 -0.00001449 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.46464698 0.00001881 0.00001116 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.45654596 0.00006792 -0.00000293 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.43181095 -0.00008018 -0.00007005 0.00000001 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.40030615 0.00001828 0.00001875 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.39634844 -0.00047123 -0.00042276 0.00000020 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.36747012 0.00001543 0.00001522 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.35352923 -0.00075654 -0.00084402 0.00000064 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.32947388 -0.00000267 -0.00000906 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 0.10349356 -0.00021667 0.00012562 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.007 0.13135511 0.00001845 -0.00001593 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.007 0.14631277 -0.00010050 0.00007441 -0.00000001 VJTIM 1 Mu1.0013 In2.008 In2.007 0.16419114 -0.00004265 0.00003894 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.007 0.20218738 0.00004384 -0.00003756 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.007 0.20651029 0.00008433 -0.00008672 -0.00000001 VJTIM 1 Mu1.0016 In2.008 In2.007 0.26652821 -0.00002642 0.00002992 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.26002930 0.00013748 0.00015776 0.00000002 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.22203305 -0.00012844 -0.00011885 0.00000002 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.21393203 -0.00025793 -0.00017208 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.18919702 0.00014851 0.00012031 0.00000002 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.15769222 -0.00015942 -0.00012362 0.00000002 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15373450 -0.00009683 -0.00008819 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.12485619 -0.00033889 -0.00022152 0.00000008 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.11091529 -0.00177934 -0.00105399 0.00000188 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.08685995 -0.00004461 -0.00002380 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.37529229 -0.00008399 -0.00007309 0.00000001 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.33729604 0.00000811 0.00001673 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.32919502 -0.00018904 -0.00015768 0.00000003 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.30446001 -0.00020811 -0.00023684 0.00000005 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.27295522 -0.00018365 -0.00019516 0.00000004 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.26899750 -0.00025310 -0.00022947 0.00000006 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.24011919 -0.00023171 -0.00024311 0.00000006 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.22617829 -0.00215919 -0.00207231 0.00000447 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.20212294 0.00008162 0.00006074 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 0.23084450 -0.00016645 0.00018104 -0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.005 0.25870604 0.00010445 -0.00012105 -0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 0.27366371 0.00035742 -0.00038778 -0.00000014 VJTIM 1 Mu1.0013 In2.009 In2.005 0.29154207 -0.00013466 0.00018373 -0.00000002 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.46287674 -0.00006054 -0.00006335 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.42488049 -0.00000109 0.00000228 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.41677947 0.00052362 0.00044359 0.00000023 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.39204446 -0.00008409 -0.00009647 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.36053967 0.00000343 0.00000131 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.35658195 -0.00030055 -0.00026183 0.00000008 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.32770364 0.00005553 0.00005394 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.31376274 -0.00099936 -0.00107411 0.00000107 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.28970739 0.00000445 0.00000155 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.006 0.14326005 -0.00004696 0.00004097 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.006 0.17112159 -0.00000202 0.00000166 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.006 0.18607926 -0.00002981 0.00002345 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.006 0.20395762 0.00009329 -0.00008977 -0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.006 0.24195387 0.00001737 -0.00002038 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.006 0.24627678 0.00003960 -0.00004403 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.53896729 -0.00000520 -0.00001559 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.50097104 -0.00001199 -0.00002574 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.49287002 0.00028028 0.00014534 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.46813502 -0.00007529 -0.00005833 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.43663022 0.00004531 0.00004470 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.43267250 -0.00078243 -0.00079345 0.00000062 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.40379419 0.00006987 0.00006852 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.38985329 -0.00182792 -0.00196457 0.00000359 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.36579794 0.00000214 -0.00001237 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 0.06716950 -0.00022195 0.00008977 -0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.007 0.09503104 -0.00000543 0.00000046 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.007 0.10998871 -0.00037981 0.00022626 -0.00000009 VJTIM 1 Mu1.0013 In2.009 In2.007 0.12786707 0.00000098 -0.00000047 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.007 0.16586332 0.00005814 -0.00004264 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.007 0.17018623 0.00007650 -0.00007077 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.007 0.23020414 -0.00007641 0.00007944 -0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.55273651 0.00000720 -0.00000431 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.51474026 -0.00003704 -0.00005458 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.50663924 0.00004620 -0.00007257 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.48190423 -0.00008694 -0.00006381 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.45039944 0.00002641 0.00002162 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.44644172 -0.00099323 -0.00103227 0.00000103 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.41756341 0.00003760 0.00003106 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.40362251 -0.00276885 -0.00296479 0.00000821 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.37956716 -0.00000741 -0.00002645 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 0.05340028 -0.00031614 0.00009909 -0.00000003 VJTIM 1 Mu1.0011 In2.009 In2.008 0.08126182 0.00000592 -0.00000567 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 0.09621949 -0.00043658 0.00023129 -0.00000010 VJTIM 1 Mu1.0013 In2.009 In2.008 0.11409785 -0.00002629 0.00001685 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.008 0.15209410 0.00009366 -0.00006689 -0.00000001 VJTIM 1 Mu1.0015 In2.009 In2.008 0.15641701 0.00010731 -0.00009224 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.008 0.21643492 -0.00007853 0.00008021 -0.00000001 VJTIM 2 Mu2.0007 In2.001 In1.003 4.17403338 0.11613468 -0.02796713 -0.00324795 VJTIM 2 Mu2.0001 In2.004 In1.009 0.09596620 0.00038961 -0.00020282 -0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.009 0.12880222 0.00075473 -0.00048577 -0.00000037 VJTIM 2 Mu2.0003 In2.004 In1.009 0.13878541 0.00015632 -0.00011304 -0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.009 0.16679847 -0.00014256 0.00012947 -0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.009 0.17162143 -0.00011919 0.00008405 -0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.009 0.19898293 0.00072449 -0.00073034 -0.00000053 VJTIM 2 Mu2.0007 In2.004 In1.009 0.20961768 -0.00069864 0.00068564 -0.00000048 VJTIM 2 Mu2.0008 In2.004 In1.009 0.23113930 0.00003706 -0.00001176 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.23181895 0.00045429 -0.00049245 -0.00000022 VJTIM 2 Mu2.0010 In2.004 In1.009 0.26981520 -0.00106830 0.00123450 -0.00000132 VJTIM 2 Mu2.0011 In2.004 In1.009 0.27395851 -0.00058443 0.00065983 -0.00000039 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.04013832 0.00024205 0.00005812 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.00730229 -0.00021094 -0.00000817 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 0.00268089 0.00006862 -0.00000094 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 0.03069396 0.00048431 -0.00007883 -0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.010 0.03551692 -0.00029280 0.00005502 -0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.010 0.06287841 0.00009665 -0.00005127 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.010 0.07351317 0.00095173 -0.00039709 -0.00000038 VJTIM 2 Mu2.0008 In2.004 In1.010 0.09503478 -0.00034201 0.00016675 -0.00000006 VJTIM 2 Mu2.0009 In2.004 In1.010 0.09571444 0.00066801 -0.00033819 -0.00000023 VJTIM 2 Mu2.0010 In2.004 In1.010 0.13371069 0.00288100 -0.00197992 -0.00000570 VJTIM 2 Mu2.0011 In2.004 In1.010 0.13785399 -0.00095984 0.00069742 -0.00000067 VJTIM 2 Mu2.0012 In2.004 In1.010 0.19805151 -0.00081684 0.00082161 -0.00000067 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.07633897 0.00053427 0.00018576 0.00000010 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.04350294 0.00095156 0.00021343 0.00000020 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.03351976 0.00096838 0.00018487 0.00000018 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.00550670 0.00073525 0.00002251 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.00068373 -0.00006812 -0.00000068 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.011 0.02667776 0.00168591 -0.00026091 -0.00000044 VJTIM 2 Mu2.0007 In2.004 In1.011 0.03731251 0.00065889 -0.00014996 -0.00000010 VJTIM 2 Mu2.0008 In2.004 In1.011 0.05883413 0.00024530 -0.00008278 -0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05951379 0.00039094 -0.00013169 -0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.011 0.09751003 0.00140921 -0.00078021 -0.00000110 VJTIM 2 Mu2.0011 In2.004 In1.011 0.10165334 -0.00118548 0.00070501 -0.00000084 VJTIM 2 Mu2.0012 In2.004 In1.011 0.16185086 -0.00170012 0.00144918 -0.00000246 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.15603144 0.00006237 0.00000094 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.12319541 0.00117919 0.00072994 0.00000086 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.11321223 -0.00012242 -0.00006749 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.08519916 0.00026075 0.00012149 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.08037620 -0.00010518 -0.00003918 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.05301471 -0.00004158 -0.00000816 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.04237995 -0.00070031 -0.00016762 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.02085833 0.00120766 0.00014655 0.00000018 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.02017868 0.00078662 0.00010236 0.00000008 VJTIM 2 Mu2.0010 In2.004 In1.012 0.01781757 -0.00100321 0.00010467 -0.00000011 VJTIM 2 Mu2.0011 In2.004 In1.012 0.02196088 -0.00024611 0.00003021 -0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 0.08215840 0.00027879 -0.00013069 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.16373813 0.00012983 0.00009298 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.13090210 0.00024443 0.00016773 0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.12091892 0.00004293 0.00002854 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.09290585 0.00063395 0.00030691 0.00000019 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.08808289 -0.00004108 -0.00001801 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.06072140 0.00001933 0.00001586 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.05008664 0.00055700 0.00015935 0.00000009 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.02856503 0.00028416 0.00005029 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02788537 0.00029991 0.00005165 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.013 0.01011088 0.00151438 -0.00008790 -0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.013 0.01425418 -0.00023219 0.00002013 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 0.07445170 -0.00000340 0.00000318 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.18634607 -0.00003173 -0.00003386 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.15351004 0.00012125 0.00007273 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.14352686 -0.00032752 -0.00025833 0.00000008 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.11551380 0.00004838 0.00002352 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.11069083 -0.00000041 -0.00000046 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.08332934 -0.00038022 -0.00018319 0.00000007 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.07269459 -0.00013766 -0.00005628 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.05117297 0.00036608 0.00010436 0.00000004 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05049331 -0.00003971 -0.00002937 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.01249706 -0.00057907 -0.00003963 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.00835376 0.00041751 0.00002166 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.014 0.05184376 0.00051790 -0.00017122 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.20096141 -0.00017167 -0.00013748 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.16812538 0.00028281 0.00024987 0.00000007 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.15814220 -0.00018824 -0.00014083 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.13012913 -0.00018562 -0.00011235 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.12530617 0.00026037 0.00018113 0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.09794468 -0.00046332 -0.00025579 0.00000012 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.08730992 -0.00028288 -0.00013402 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.06578831 0.00018870 0.00005520 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.06510865 0.00063397 0.00026405 0.00000017 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.02711240 -0.00024953 -0.00004381 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.02296910 0.00055560 0.00007334 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.015 0.03722842 0.00129886 -0.00026808 -0.00000035 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.23591490 0.00000313 0.00002232 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.20307887 -0.00075001 -0.00065200 0.00000049 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.19309569 0.00036583 0.00033186 0.00000012 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.16508262 -0.00033614 -0.00026131 0.00000009 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.16025966 -0.00007192 -0.00009018 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.13289817 0.00058405 0.00040287 0.00000024 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.12226341 -0.00012745 -0.00009091 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.10074180 -0.00078221 -0.00041535 0.00000032 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.10006214 -0.00100361 -0.00056604 0.00000057 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.06206589 -0.00064562 -0.00022278 0.00000014 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.05792259 -0.00034814 -0.00011981 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.016 0.00227493 -0.00124978 0.00001656 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.25552382 -0.00024574 -0.00022743 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.22268779 0.00013478 0.00009900 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.21270461 -0.00069050 -0.00068569 0.00000047 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.18469154 0.00012338 0.00009457 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.17986858 0.00026885 0.00024443 0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.15250709 -0.00127647 -0.00100455 0.00000128 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.14187233 0.00038647 0.00028832 0.00000011 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.12035072 0.00045824 0.00026065 0.00000012 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11967106 0.00096019 0.00058974 0.00000057 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.08167481 0.00105306 0.00047197 0.00000050 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.07753151 0.00108467 0.00048174 0.00000052 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.01733399 0.00240661 0.00024208 0.00000058 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.01929680 0.00017326 0.00001621 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 0.01353923 0.00000523 -0.00000111 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 0.02352241 0.00001389 -0.00000052 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 0.05153548 -0.00057773 0.00015267 -0.00000009 VJTIM 2 Mu2.0005 In2.005 In1.009 0.05635844 0.00012240 -0.00003589 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 0.08371993 0.00107892 -0.00052804 -0.00000057 VJTIM 2 Mu2.0007 In2.005 In1.009 0.09435469 -0.00052061 0.00027252 -0.00000014 VJTIM 2 Mu2.0008 In2.005 In1.009 0.11587630 0.00052674 -0.00030972 -0.00000016 VJTIM 2 Mu2.0009 In2.005 In1.009 0.11655596 -0.00031671 0.00019636 -0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.009 0.15455221 -0.00274428 0.00213629 -0.00000586 VJTIM 2 Mu2.0011 In2.005 In1.009 0.15869551 0.00045772 -0.00035875 -0.00000016 VJTIM 2 Mu2.0012 In2.005 In1.009 0.21889303 -0.00130839 0.00130385 -0.00000171 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.15540131 0.00027718 0.00020057 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.12256529 0.00003854 0.00001669 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.11258210 0.00002736 0.00000262 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.08456904 -0.00010006 -0.00004751 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.07974608 -0.00001813 -0.00000816 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.05238458 0.00044515 0.00015357 0.00000007 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.04174983 -0.00002644 -0.00000634 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.02022821 0.00011109 0.00001400 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.01954855 -0.00015847 -0.00001798 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 0.01844769 0.00111253 -0.00011950 -0.00000013 VJTIM 2 Mu2.0011 In2.005 In1.010 0.02259100 0.00004242 -0.00000276 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 0.08278852 -0.00094558 0.00043935 -0.00000042 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.19160197 0.00033586 0.00024435 0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.15876594 -0.00015564 -0.00009505 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.14878276 -0.00001999 -0.00001348 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.12076969 -0.00071257 -0.00040510 0.00000029 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.11594673 0.00013712 0.00007579 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.08858524 0.00181517 0.00086078 0.00000156 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.07795048 0.00008977 0.00005241 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.05642887 0.00064142 0.00019951 0.00000013 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.05574921 0.00026154 0.00006797 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.01775296 0.00089072 0.00009927 0.00000009 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.01360966 -0.00003961 -0.00000576 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 0.04658786 -0.00174894 0.00048079 -0.00000084 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.27129443 0.00030079 0.00030787 0.00000009 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.23845840 -0.00053874 -0.00044427 0.00000024 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.22847522 -0.00012303 -0.00011762 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.20046215 -0.00158629 -0.00141471 0.00000224 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.19563919 0.00024449 0.00020902 0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.16827770 -0.00001184 -0.00000565 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.15764294 0.00068908 0.00051855 0.00000036 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.13612133 0.00113621 0.00081942 0.00000093 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.13544167 0.00127668 0.00093716 0.00000120 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.09744542 -0.00058612 -0.00032001 0.00000019 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.09330212 -0.00053562 -0.00026657 0.00000014 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.03310460 0.00030015 0.00005394 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.27900112 0.00016531 0.00018409 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.24616509 -0.00015649 -0.00012187 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.23618191 0.00005860 0.00004390 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.20816885 -0.00022184 -0.00024204 0.00000005 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.20334588 0.00004727 0.00003408 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.17598439 0.00013475 0.00015324 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.16534964 -0.00004673 -0.00001329 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.14382802 0.00040874 0.00030778 0.00000013 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.14314836 0.00016934 0.00016389 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.10515212 0.00103360 0.00058811 0.00000061 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.10100881 -0.00010052 -0.00006630 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.04081129 -0.00005127 -0.00000868 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.30160907 -0.00000428 -0.00001451 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.26877304 -0.00024348 -0.00023606 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.25878986 0.00000139 -0.00001255 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.23077679 -0.00001893 -0.00002196 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.22595383 0.00003834 0.00005542 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.19859234 -0.00049004 -0.00045529 0.00000022 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.18795758 0.00012085 0.00010082 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.16643597 0.00022460 0.00018266 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.16575631 0.00027338 0.00014498 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.12776006 -0.00000203 0.00000950 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.12361676 -0.00012625 -0.00006863 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.06341924 0.00056078 0.00021596 0.00000012 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.31622440 -0.00013806 -0.00013329 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.28338837 0.00010619 0.00009190 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.27340519 0.00008721 0.00010580 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.24539213 -0.00020088 -0.00018236 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.24056916 0.00004696 0.00003798 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.21320767 -0.00037952 -0.00038485 0.00000015 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.20257292 -0.00017456 -0.00015304 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18105130 -0.00001535 -0.00003538 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.18037164 0.00046900 0.00049163 0.00000023 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.14237540 -0.00056407 -0.00042224 0.00000024 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13823209 -0.00004978 -0.00001911 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.07803457 0.00129072 0.00052509 0.00000068 VJTIM 2 Mu2.0013 In2.005 In1.015 0.28663433 -0.00029011 0.00032973 -0.00000010 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.35117790 -0.00026033 -0.00027946 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.31834187 0.00001684 -0.00002274 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.30835869 0.00003149 0.00003858 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.28034562 0.00076744 0.00078052 0.00000060 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.27552266 0.00011208 0.00008666 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.24816116 0.00050730 0.00051414 0.00000026 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.23752641 -0.00016976 -0.00017551 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21600479 -0.00063101 -0.00059048 0.00000037 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.21532514 -0.00102419 -0.00099370 0.00000102 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.17732889 -0.00046420 -0.00039231 0.00000018 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.17318558 0.00031946 0.00024507 0.00000008 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.11298806 -0.00124010 -0.00073697 0.00000091 VJTIM 2 Mu2.0013 In2.005 In1.016 0.25168083 -0.00002365 0.00000540 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 0.28451686 0.00045242 -0.00057142 -0.00000026 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.37078682 -0.00003699 -0.00003159 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.33795079 0.00003482 0.00002616 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.32796761 0.00011648 0.00010781 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.29995454 0.00000419 0.00001422 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.29513158 -0.00007660 -0.00005671 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.26777009 -0.00121852 -0.00131935 0.00000161 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.25713533 -0.00015001 -0.00013244 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.23561371 0.00008081 0.00004827 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.23493406 0.00084265 0.00076948 0.00000065 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.19693781 0.00080647 0.00072656 0.00000059 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.19279450 -0.00021851 -0.00015312 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.13259698 0.00240492 0.00163088 0.00000392 VJTIM 2 Mu2.0013 In2.005 In1.017 0.23207191 0.00017981 -0.00018042 -0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.017 0.26490794 -0.00016245 0.00020253 -0.00000003 VJTIM 2 Mu2.0015 In2.005 In1.017 0.29604755 0.00013473 -0.00017515 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.10688125 0.00012435 0.00008643 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.07404522 -0.00015910 -0.00007448 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.06406204 -0.00023529 -0.00009309 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.03604897 0.00001143 0.00000764 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.03122601 -0.00026531 -0.00004954 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.00386452 -0.00009906 -0.00000251 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 0.00677024 0.00024727 -0.00000934 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.009 0.02829185 -0.00031266 0.00005630 -0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02897151 -0.00099966 0.00018078 -0.00000018 VJTIM 2 Mu2.0010 In2.006 In1.009 0.06696776 -0.00051961 0.00019981 -0.00000010 VJTIM 2 Mu2.0011 In2.006 In1.009 0.07111106 0.00052255 -0.00021563 -0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.009 0.13130858 -0.00037232 0.00026311 -0.00000010 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.24298576 0.00005320 0.00006480 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.21014973 0.00022102 0.00017995 0.00000004 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.20016655 0.00000611 -0.00002096 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.17215349 0.00083252 0.00068962 0.00000057 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.16733052 0.00011033 0.00007393 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.13996903 -0.00030742 -0.00021772 0.00000007 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.12933428 -0.00061896 -0.00041359 0.00000026 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.10781266 -0.00035539 -0.00022717 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.10713300 -0.00113359 -0.00068950 0.00000078 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.06913676 0.00056881 0.00021272 0.00000012 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.06499345 0.00038050 0.00014305 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.00479593 -0.00027911 -0.00000780 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.27918642 -0.00049918 -0.00047925 0.00000024 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.24635039 0.00153263 0.00152441 0.00000234 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.23636721 -0.00075422 -0.00073666 0.00000056 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.20835414 -0.00133402 -0.00117508 0.00000157 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.20353118 0.00015707 0.00015464 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.17616969 0.00054553 0.00043347 0.00000024 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.16553493 -0.00048261 -0.00036557 0.00000018 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.14401332 0.00084365 0.00060517 0.00000051 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.14333366 -0.00040244 -0.00032010 0.00000013 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.10533741 0.00042871 0.00025030 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.10119411 0.00080149 0.00043831 0.00000035 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.04099658 -0.00070728 -0.00016916 0.00000012 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.35887888 0.00127281 0.00136052 0.00000173 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.32604285 0.00354782 0.00370914 0.00001316 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.31605967 -0.00010520 -0.00013320 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.28804660 0.00099170 0.00091467 0.00000091 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.28322364 -0.00058756 -0.00067076 0.00000039 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.25586215 0.00000095 -0.00000498 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.24522739 0.00010763 0.00011034 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.22370578 0.00040317 0.00038585 0.00000016 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.22302612 0.00038383 0.00037312 0.00000014 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.18502987 -0.00028583 -0.00024761 0.00000007 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.18088657 -0.00028293 -0.00023426 0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.12068905 0.00011191 0.00006695 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 0.24397985 -0.00000622 0.00001107 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 0.27681588 0.00003971 -0.00002554 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.36658557 0.00073851 0.00078638 0.00000058 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.33374954 0.00111302 0.00113986 0.00000127 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.32376636 -0.00015066 -0.00018214 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.29575329 -0.00160027 -0.00153278 0.00000245 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.29093033 -0.00030179 -0.00033257 0.00000010 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.26356884 -0.00009225 -0.00008750 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.25293408 0.00026876 0.00025682 0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.23141247 -0.00035280 -0.00032328 0.00000011 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.23073281 -0.00024589 -0.00024546 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.19273656 0.00038012 0.00034974 0.00000013 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.18859326 0.00014738 0.00012267 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.12839574 -0.00000965 -0.00000121 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 0.23627316 0.00003250 -0.00003911 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.013 0.26910919 -0.00000576 -0.00000823 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.38919352 0.00107236 0.00116726 0.00000125 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.35635749 0.00065970 0.00074855 0.00000049 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.34637431 0.00027770 0.00028856 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.31836124 -0.00072331 -0.00074526 0.00000054 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.31353828 -0.00027683 -0.00030611 0.00000008 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.28617679 -0.00007540 -0.00006553 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.27554203 0.00010664 0.00013039 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.25402041 -0.00048336 -0.00046806 0.00000023 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.25334076 0.00050932 0.00051724 0.00000026 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.21534451 -0.00002915 -0.00002189 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.21120120 -0.00048144 -0.00044010 0.00000021 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.15100368 0.00025372 0.00019809 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.014 0.21366521 -0.00010323 0.00010294 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.014 0.24650124 -0.00012068 0.00015348 -0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.014 0.27764085 0.00017686 -0.00024174 -0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.014 0.28449749 0.00001908 -0.00001758 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.40380885 -0.00009451 -0.00011994 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.37097282 -0.00021926 -0.00022206 0.00000005 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.36098964 0.00013302 0.00016006 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.33297657 0.00005429 0.00006161 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.32815361 -0.00011842 -0.00014392 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.30079212 -0.00029812 -0.00033853 0.00000010 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.29015736 0.00015716 0.00016336 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.26863575 -0.00039803 -0.00034283 0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.26795609 -0.00017020 -0.00015963 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.22995984 -0.00012339 -0.00012602 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.22581654 -0.00026486 -0.00024895 0.00000007 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.16561902 0.00049403 0.00037565 0.00000019 VJTIM 2 Mu2.0013 In2.006 In1.015 0.19904988 0.00003287 -0.00002823 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.015 0.23188591 0.00020389 -0.00020798 -0.00000004 VJTIM 2 Mu2.0015 In2.006 In1.015 0.26302551 -0.00034041 0.00043515 -0.00000015 VJTIM 2 Mu2.0016 In2.006 In1.015 0.26988216 -0.00006930 0.00006678 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.43876234 -0.00059241 -0.00061342 0.00000036 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.40592632 0.00011136 0.00008116 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.39594313 -0.00039417 -0.00042641 0.00000017 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.36793007 0.00053200 0.00054275 0.00000029 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.36310711 0.00006557 0.00009010 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.33574561 0.00033878 0.00037635 0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.32511086 0.00012545 0.00011386 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.30358924 0.00059584 0.00058018 0.00000035 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.30290959 -0.00012624 -0.00012006 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.26491334 -0.00022533 -0.00023136 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.26077003 0.00056097 0.00055681 0.00000031 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.20057251 -0.00052422 -0.00046617 0.00000024 VJTIM 2 Mu2.0013 In2.006 In1.016 0.16409639 0.00006453 -0.00004754 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.016 0.19693241 0.00001509 -0.00001198 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.016 0.22807202 -0.00027671 0.00028562 -0.00000008 VJTIM 2 Mu2.0016 In2.006 In1.016 0.23492866 -0.00000290 0.00000003 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.016 0.27089123 0.00006360 -0.00007027 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.016 0.29926949 -0.00008608 0.00009231 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.45837126 0.00100275 0.00103228 0.00000104 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.42553524 -0.00015112 -0.00013981 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.41555205 0.00066506 0.00072754 0.00000048 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.38753899 -0.00082067 -0.00081961 0.00000067 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.38271603 -0.00030889 -0.00035116 0.00000011 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.35535453 -0.00063865 -0.00071933 0.00000046 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.34471978 -0.00026797 -0.00025828 0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.32319816 -0.00134934 -0.00137122 0.00000185 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.32251851 0.00010375 0.00007250 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.28452226 0.00038922 0.00040633 0.00000016 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.28037895 -0.00096127 -0.00098430 0.00000095 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.22018143 0.00099027 0.00092979 0.00000092 VJTIM 2 Mu2.0013 In2.006 In1.017 0.14448747 -0.00009101 0.00005920 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.017 0.17732349 0.00008999 -0.00008354 -0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.017 0.20846310 -0.00008818 0.00008455 -0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 0.21531974 0.00000044 0.00000298 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.017 0.25128231 0.00004315 -0.00005350 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.017 0.27966057 0.00014939 -0.00015453 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.008 0.25597948 -0.00021782 0.00025027 -0.00000005 VJTIM 2 Mu2.0002 In2.007 In1.008 0.28881551 0.00031656 -0.00031588 -0.00000010 VJTIM 2 Mu2.0003 In2.007 In1.008 0.29879869 -0.00016781 0.00020561 -0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.18297180 0.00016801 0.00016964 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.15013577 -0.00020040 -0.00016192 0.00000003 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.14015259 -0.00009420 -0.00007338 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.11213952 0.00003231 0.00000317 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.10731656 -0.00016081 -0.00008322 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.07995507 0.00022030 0.00008793 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.06932031 0.00020970 0.00009104 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.04779870 -0.00039473 -0.00011027 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.04711904 -0.00060066 -0.00018688 0.00000011 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.00912279 -0.00076653 -0.00003907 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.00497949 0.00017964 0.00000623 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.009 0.05521803 -0.00097629 0.00030889 -0.00000030 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.31907632 -0.00006899 -0.00004702 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.28624029 -0.00005194 -0.00005916 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.27625711 0.00002276 0.00004690 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.24824404 0.00047007 0.00049227 0.00000023 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.24342108 0.00004294 0.00003902 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.21605959 0.00018790 0.00021272 0.00000004 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.20542483 -0.00023317 -0.00024021 0.00000006 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.18390321 -0.00037835 -0.00033412 0.00000013 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.18322356 -0.00076470 -0.00070439 0.00000054 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.14522731 0.00093064 0.00067086 0.00000062 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.14108400 0.00019032 0.00016691 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.08088648 -0.00081574 -0.00034956 0.00000029 VJTIM 2 Mu2.0013 In2.007 In1.010 0.28378241 0.00002190 -0.00003492 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.35527697 -0.00074129 -0.00076822 0.00000057 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.32244094 0.00061795 0.00062783 0.00000039 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.31245776 -0.00054308 -0.00062855 0.00000034 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.28444469 -0.00069062 -0.00062413 0.00000043 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.27962173 0.00040169 0.00048204 0.00000019 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.25226024 0.00122809 0.00116158 0.00000143 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.24162548 -0.00050679 -0.00049486 0.00000025 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.22010387 0.00057035 0.00054523 0.00000031 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.21942421 -0.00075166 -0.00078449 0.00000059 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.18142796 0.00111119 0.00094387 0.00000105 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.17728466 0.00063547 0.00058986 0.00000037 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.11708714 -0.00161524 -0.00100427 0.00000162 VJTIM 2 Mu2.0013 In2.007 In1.011 0.24758176 0.00037891 -0.00040761 -0.00000015 VJTIM 2 Mu2.0014 In2.007 In1.011 0.28041779 -0.00038174 0.00040831 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.43496943 -0.00026574 -0.00028385 0.00000008 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.40213340 -0.00060476 -0.00062192 0.00000038 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.39215022 0.00020582 0.00023304 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.36413716 -0.00005423 -0.00005098 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.35931419 0.00031462 0.00038667 0.00000012 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.33195270 -0.00028221 -0.00030789 0.00000009 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.32131795 0.00021327 0.00024402 0.00000005 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.29979633 -0.00003523 -0.00004513 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.29911667 0.00000718 0.00005003 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.26112043 -0.00065547 -0.00063652 0.00000042 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.25697712 -0.00001810 -0.00001934 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.19677960 0.00033910 0.00028291 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.012 0.16788930 -0.00011385 0.00009525 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.012 0.20072533 -0.00032802 0.00029475 -0.00000010 VJTIM 2 Mu2.0015 In2.007 In1.012 0.23186493 0.00040200 -0.00042828 -0.00000017 VJTIM 2 Mu2.0016 In2.007 In1.012 0.23872157 -0.00020303 0.00020751 -0.00000004 VJTIM 2 Mu2.0017 In2.007 In1.012 0.27468414 -0.00007188 0.00007994 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.44267612 -0.00015464 -0.00015172 0.00000002 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.40984009 -0.00035120 -0.00036654 0.00000013 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.39985691 0.00004972 0.00007555 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.37184385 0.00075175 0.00077659 0.00000058 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.36702088 0.00004217 0.00006158 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.33965939 -0.00001417 0.00002748 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.32902464 -0.00008584 -0.00013059 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.30750302 0.00001838 -0.00000587 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.30682336 -0.00023786 -0.00022916 0.00000005 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.26882712 0.00069840 0.00069498 0.00000049 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.26468381 0.00002793 0.00003866 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.20448629 -0.00007234 -0.00005394 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 0.16018261 -0.00007804 0.00006033 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 0.19301864 -0.00001196 0.00000875 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.013 0.22415824 0.00030112 -0.00029556 -0.00000009 VJTIM 2 Mu2.0016 In2.007 In1.013 0.23101488 0.00016280 -0.00016622 -0.00000003 VJTIM 2 Mu2.0017 In2.007 In1.013 0.26697745 0.00003657 -0.00005230 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.013 0.29535571 -0.00004686 0.00006094 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.46528407 0.00054872 0.00058339 0.00000032 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.43244804 -0.00033380 -0.00032769 0.00000011 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.42246486 0.00035071 0.00042438 0.00000015 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.39445179 -0.00035016 -0.00035534 0.00000012 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.38962883 -0.00001803 -0.00003486 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.36226734 -0.00040599 -0.00043164 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.35163258 -0.00008263 -0.00006168 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.33011097 -0.00043725 -0.00045133 0.00000020 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.32943131 0.00049415 0.00047835 0.00000024 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.29143506 0.00003252 0.00003082 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.28729176 -0.00053366 -0.00055621 0.00000030 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.22709424 0.00056195 0.00057051 0.00000032 VJTIM 2 Mu2.0013 In2.007 In1.014 0.13757466 -0.00039285 0.00028493 -0.00000011 VJTIM 2 Mu2.0014 In2.007 In1.014 0.17041069 -0.00006072 0.00005637 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.014 0.20155029 0.00020934 -0.00023229 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.014 0.20840694 0.00003460 -0.00003599 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.014 0.24436950 -0.00002357 0.00003225 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.014 0.27274776 0.00016229 -0.00017889 -0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.47989940 0.00000928 -0.00001116 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.44706338 -0.00003000 0.00000091 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.43708019 0.00009438 0.00007942 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.40906713 0.00033608 0.00031025 0.00000010 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.40424417 -0.00014113 -0.00014769 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.37688267 -0.00061159 -0.00069379 0.00000042 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.36624792 0.00017417 0.00018349 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.34472630 -0.00019519 -0.00017956 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.34404664 0.00003249 0.00008637 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.30605040 -0.00038820 -0.00040319 0.00000016 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.30190709 0.00003096 -0.00003229 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.24170957 0.00117361 0.00107083 0.00000126 VJTIM 2 Mu2.0013 In2.007 In1.015 0.12295933 0.00012733 -0.00008031 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.015 0.15579535 0.00009614 -0.00007529 -0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 0.18693496 -0.00028116 0.00027990 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.015 0.19379160 -0.00004427 0.00006159 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.015 0.22975417 0.00017077 -0.00016985 -0.00000003 VJTIM 2 Mu2.0018 In2.007 In1.015 0.25813243 0.00033507 -0.00036703 -0.00000012 VJTIM 2 Mu2.0019 In2.007 In1.015 0.28995169 0.00055083 -0.00066874 -0.00000037 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.51485290 -0.00043461 -0.00042133 0.00000018 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.48201687 0.00006961 0.00010493 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.47203369 -0.00032839 -0.00038180 0.00000013 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.44402062 0.00007368 0.00004240 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.43919766 0.00014777 0.00013575 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.41183617 0.00083309 0.00090828 0.00000076 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.40120141 0.00008687 0.00009502 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.37967980 0.00061997 0.00063831 0.00000040 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.37900014 -0.00004823 -0.00003253 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.34100389 -0.00040015 -0.00044206 0.00000018 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.33686059 0.00032968 0.00037921 0.00000013 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.27666307 -0.00122284 -0.00123842 0.00000151 VJTIM 2 Mu2.0013 In2.007 In1.016 0.08800583 0.00023002 -0.00011495 -0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.016 0.12084186 -0.00005207 0.00003333 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.016 0.15198147 -0.00018770 0.00014859 -0.00000003 VJTIM 2 Mu2.0016 In2.007 In1.016 0.15883811 -0.00012535 0.00009370 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.016 0.19480068 0.00001045 -0.00000606 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.016 0.22317893 -0.00032240 0.00032468 -0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.016 0.25499820 -0.00006635 0.00008726 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.53446182 0.00079783 0.00077971 0.00000062 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.50162579 -0.00030884 -0.00029083 0.00000009 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.49164261 0.00061465 0.00069084 0.00000042 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.46362954 -0.00016578 -0.00014015 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.45880658 -0.00021802 -0.00026440 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.43144509 -0.00133721 -0.00146645 0.00000196 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.42081033 -0.00017865 -0.00018774 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.39928872 -0.00103483 -0.00104804 0.00000108 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.39860906 0.00055994 0.00052509 0.00000029 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.36061281 0.00069590 0.00076520 0.00000053 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.35646951 -0.00066637 -0.00079215 0.00000053 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.29627199 0.00224633 0.00232441 0.00000522 VJTIM 2 Mu2.0013 In2.007 In1.017 0.06839691 -0.00036999 0.00014371 -0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.017 0.10123294 0.00018443 -0.00010857 -0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.017 0.13237254 0.00012443 -0.00008530 -0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.017 0.13922919 0.00020428 -0.00013865 -0.00000003 VJTIM 2 Mu2.0017 In2.007 In1.017 0.17519175 0.00004217 -0.00004619 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.017 0.20357001 0.00059927 -0.00057294 -0.00000034 VJTIM 2 Mu2.0019 In2.007 In1.017 0.23538928 0.00008499 -0.00011353 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.008 0.24221026 0.00001617 -0.00000866 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.27504629 0.00004073 -0.00004154 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.28502947 0.00010576 -0.00009576 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.19674102 0.00012662 0.00012279 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.16390499 -0.00009701 -0.00008098 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.15392181 0.00007657 0.00006582 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.12590874 -0.00011476 -0.00007754 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.12108578 -0.00010142 -0.00005488 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.09372429 0.00071420 0.00035665 0.00000025 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.08308953 -0.00021120 -0.00008253 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06156792 -0.00023242 -0.00007904 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.06088826 -0.00037795 -0.00016779 0.00000006 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.02289201 -0.00154030 -0.00019663 0.00000030 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01874871 -0.00025714 -0.00002238 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 0.04144881 -0.00173283 0.00041283 -0.00000072 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.33284553 0.00004828 0.00007673 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.30000951 -0.00006918 -0.00007814 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.29002632 0.00003609 0.00011872 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.26201326 0.00037932 0.00038236 0.00000015 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.25719030 -0.00003789 -0.00004417 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.22982880 0.00064786 0.00070727 0.00000046 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.21919405 0.00036680 0.00030013 0.00000011 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.19767243 -0.00021507 -0.00017813 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.19699277 -0.00052535 -0.00051370 0.00000027 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.15899653 0.00156231 0.00120483 0.00000188 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.15485322 -0.00025410 -0.00014342 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.09465570 -0.00142071 -0.00069963 0.00000099 VJTIM 2 Mu2.0013 In2.008 In1.010 0.27001320 -0.00001795 0.00001895 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.36904619 0.00010241 0.00010743 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.33621016 -0.00005291 -0.00006535 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.32622698 0.00027280 0.00020245 0.00000006 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.29821391 -0.00002747 0.00004747 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.29339095 -0.00012968 -0.00004256 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.26602946 0.00207097 0.00200638 0.00000416 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.25539470 0.00026792 0.00026295 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.23387309 -0.00022393 -0.00019605 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.23319343 -0.00086209 -0.00096764 0.00000083 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.19519718 0.00182846 0.00164278 0.00000300 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.19105388 -0.00034872 -0.00021685 0.00000008 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.13085636 -0.00257747 -0.00175694 0.00000453 VJTIM 2 Mu2.0013 In2.008 In1.011 0.23381254 0.00038776 -0.00040749 -0.00000016 VJTIM 2 Mu2.0014 In2.008 In1.011 0.26664857 -0.00025654 0.00029274 -0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.011 0.29778818 0.00000875 -0.00002196 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.44873865 -0.00013591 -0.00014763 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.41590262 -0.00036131 -0.00039141 0.00000014 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.40591944 -0.00002479 -0.00001181 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.37790637 -0.00039244 -0.00040151 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.37308341 0.00011071 0.00024431 0.00000003 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.34572192 -0.00049951 -0.00055629 0.00000028 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.33508716 -0.00010008 -0.00006201 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.31356555 -0.00002908 -0.00004191 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.31288589 -0.00002563 0.00002751 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.27488964 -0.00109279 -0.00109490 0.00000120 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.27074634 0.00014638 0.00014248 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.21054882 0.00056653 0.00048600 0.00000028 VJTIM 2 Mu2.0013 In2.008 In1.012 0.15412008 -0.00001282 0.00002281 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 0.18695611 -0.00001645 0.00005175 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.012 0.21809571 0.00011172 -0.00012807 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.012 0.22495236 -0.00011753 0.00013228 -0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.012 0.26091492 -0.00004428 0.00004722 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 0.28929318 0.00011457 -0.00013842 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.45644534 -0.00006145 -0.00005012 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.42360931 -0.00017806 -0.00018758 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.41362613 0.00000624 0.00006236 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.38561307 0.00034115 0.00037202 0.00000013 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.38079010 0.00001038 0.00004404 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.35342861 0.00006310 0.00014301 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.34279386 0.00022576 0.00020168 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.32127224 -0.00000914 -0.00001196 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.32059258 -0.00021078 -0.00017046 0.00000004 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.28259633 0.00127033 0.00130191 0.00000165 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.27845303 -0.00004832 -0.00003006 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.21825551 -0.00011549 -0.00008507 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 0.14641339 -0.00002206 0.00002158 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.013 0.17924942 0.00005597 -0.00003599 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 0.21038902 0.00001670 -0.00002004 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 0.21724566 0.00005804 -0.00007911 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.013 0.25320823 -0.00002830 0.00001994 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.013 0.28158649 -0.00009319 0.00010804 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.47905329 -0.00003216 -0.00002517 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.44621726 -0.00007964 -0.00010186 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.43623408 -0.00015013 -0.00008399 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.40822101 -0.00015295 -0.00014016 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.40339805 0.00008674 0.00005933 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.37603656 -0.00071342 -0.00078539 0.00000056 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.36540180 -0.00008005 -0.00006182 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.34388019 0.00000704 0.00002501 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.34320053 0.00051389 0.00041880 0.00000022 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.30520428 0.00000548 0.00000893 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.30106098 -0.00003375 -0.00003045 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.24086346 0.00083987 0.00090434 0.00000076 VJTIM 2 Mu2.0013 In2.008 In1.014 0.12380544 -0.00032352 0.00022125 -0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.014 0.15664147 0.00009581 -0.00006846 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 0.18778108 0.00011032 -0.00011273 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.014 0.19463772 -0.00006038 0.00004048 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.014 0.23060029 -0.00013492 0.00014415 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.014 0.25897854 0.00005026 -0.00006775 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.014 0.29079781 -0.00030646 0.00037777 -0.00000012 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.49366862 -0.00001203 -0.00003866 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.46083259 0.00003436 0.00005951 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.45084941 0.00000791 -0.00004723 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.42283635 0.00014759 0.00011830 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.41801338 -0.00000931 0.00001870 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.39065189 -0.00090107 -0.00102130 0.00000092 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.38001714 0.00004601 0.00002712 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.35849552 0.00017378 0.00015561 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.35781586 0.00026897 0.00041152 0.00000011 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.31981962 -0.00067736 -0.00071252 0.00000048 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.31567631 0.00049537 0.00040346 0.00000020 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.25547879 0.00195939 0.00180961 0.00000355 VJTIM 2 Mu2.0013 In2.008 In1.015 0.10919011 0.00012167 -0.00006896 -0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.015 0.14202614 -0.00000541 0.00000003 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.015 0.17316574 0.00005378 -0.00004192 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.015 0.18002238 -0.00003286 0.00005266 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.015 0.21598495 0.00023864 -0.00023857 -0.00000006 VJTIM 2 Mu2.0018 In2.008 In1.015 0.24436321 0.00047735 -0.00050536 -0.00000024 VJTIM 2 Mu2.0019 In2.008 In1.015 0.27618247 0.00081950 -0.00096747 -0.00000079 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.52862212 0.00001885 0.00002019 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.49578609 0.00002398 0.00002117 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.48580291 0.00013324 0.00009012 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.45778984 -0.00006274 -0.00008455 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.45296688 0.00001132 -0.00002096 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.42560538 0.00125943 0.00136482 0.00000172 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.41497063 -0.00023868 -0.00023842 0.00000006 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.39344901 -0.00004120 -0.00004153 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.39276936 -0.00019464 -0.00021854 0.00000004 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.35477311 -0.00062672 -0.00070747 0.00000044 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.35062980 -0.00032769 -0.00029708 0.00000010 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.29043228 -0.00195450 -0.00201048 0.00000393 VJTIM 2 Mu2.0013 In2.008 In1.016 0.07423661 0.00023217 -0.00010252 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.016 0.10707264 0.00004626 -0.00002649 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.016 0.13821225 -0.00004235 0.00003974 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.016 0.14506889 -0.00008881 0.00006561 -0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.016 0.18103146 -0.00001911 0.00001864 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.016 0.20940972 -0.00032811 0.00032692 -0.00000011 VJTIM 2 Mu2.0019 In2.008 In1.016 0.24122898 -0.00007382 0.00009967 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.54823104 -0.00001295 -0.00003050 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.51539501 0.00004749 0.00004269 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.50541183 -0.00017541 -0.00012333 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.47739876 0.00025250 0.00026913 0.00000007 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.47257580 0.00008994 0.00005247 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.44521431 -0.00202407 -0.00222927 0.00000451 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.43457955 0.00033659 0.00032794 0.00000011 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.41305793 0.00016183 0.00017585 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.41237828 0.00104540 0.00099551 0.00000104 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.37438203 0.00108208 0.00121244 0.00000131 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.37023872 0.00056047 0.00048002 0.00000027 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.31004120 0.00360073 0.00377340 0.00001359 VJTIM 2 Mu2.0013 In2.008 In1.017 0.05462769 -0.00031249 0.00010242 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.017 0.08746372 0.00018583 -0.00009365 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.017 0.11860333 -0.00000617 0.00000003 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 0.12545997 0.00013076 -0.00008711 -0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.017 0.16142254 0.00004526 -0.00004622 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.017 0.18980080 0.00059877 -0.00056040 -0.00000034 VJTIM 2 Mu2.0019 In2.008 In1.017 0.22162006 0.00008271 -0.00012508 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 0.20588620 0.00067252 -0.00064588 -0.00000043 VJTIM 2 Mu2.0002 In2.009 In1.008 0.23872222 -0.00075774 0.00068414 -0.00000052 VJTIM 2 Mu2.0003 In2.009 In1.008 0.24870541 0.00067534 -0.00072774 -0.00000049 VJTIM 2 Mu2.0004 In2.009 In1.008 0.27671847 0.00034460 -0.00035669 -0.00000012 VJTIM 2 Mu2.0005 In2.009 In1.008 0.28154143 -0.00049742 0.00051254 -0.00000025 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.23306509 -0.00016239 -0.00017190 0.00000003 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.20022906 0.00005905 0.00005899 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.19024588 0.00034642 0.00032107 0.00000011 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.16223281 -0.00029108 -0.00021899 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.15740985 -0.00001137 -0.00004571 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.13004836 0.00038735 0.00025776 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.11941360 -0.00097376 -0.00060118 0.00000059 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.09789198 0.00000728 0.00001609 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.09721233 0.00018440 0.00009388 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.05921608 -0.00052724 -0.00016467 0.00000009 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.05507277 -0.00103513 -0.00032049 0.00000033 VJTIM 2 Mu2.0012 In2.009 In1.009 0.00512475 -0.00056377 0.00001618 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.36916960 -0.00001185 0.00000338 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.33633357 0.00005916 0.00005250 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.32635039 0.00018783 0.00029245 0.00000005 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.29833732 0.00026869 0.00024488 0.00000007 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.29351436 -0.00015866 -0.00020021 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.26615287 0.00043950 0.00048417 0.00000021 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.25551811 0.00121382 0.00121069 0.00000147 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.23399650 0.00003209 0.00005451 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.23331684 0.00015271 0.00015756 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.19532059 0.00036400 0.00031804 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.19117729 -0.00095075 -0.00080595 0.00000077 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.13097977 -0.00043286 -0.00026338 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.010 0.23368913 -0.00010169 0.00011752 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.010 0.26652516 -0.00011707 0.00013864 -0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.010 0.29766476 0.00003303 -0.00003673 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.40537025 0.00189115 0.00205335 0.00000388 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.37253422 -0.00162408 -0.00166105 0.00000270 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.36255104 0.00220996 0.00233621 0.00000516 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.33453798 0.00157815 0.00163816 0.00000259 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.32971501 -0.00167779 -0.00178547 0.00000300 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.30235352 0.00042744 0.00040928 0.00000017 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.29171877 0.00220486 0.00227439 0.00000501 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.27019715 -0.00202918 -0.00210505 0.00000427 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.26951749 0.00005312 0.00001499 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.23152125 0.00048842 0.00049093 0.00000024 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.22737794 -0.00264162 -0.00253015 0.00000668 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.16718042 -0.00048416 -0.00038853 0.00000019 VJTIM 2 Mu2.0013 In2.009 In1.011 0.19748848 -0.00020266 0.00017501 -0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.011 0.23032451 0.00022803 -0.00019606 -0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.011 0.26146411 0.00090317 -0.00097611 -0.00000088 VJTIM 2 Mu2.0016 In2.009 In1.011 0.26832075 -0.00019033 0.00018083 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.48506272 0.00031133 0.00033744 0.00000011 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.45222669 0.00088261 0.00094658 0.00000084 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.44224351 -0.00063888 -0.00069815 0.00000045 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.41423044 -0.00042164 -0.00041426 0.00000017 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.40940748 -0.00076399 -0.00074953 0.00000057 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.38204599 -0.00016690 -0.00017982 0.00000003 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.37141123 -0.00101649 -0.00106071 0.00000108 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.34988962 -0.00008799 -0.00010413 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.34920996 -0.00006712 -0.00004343 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.31121371 -0.00029048 -0.00030149 0.00000009 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.30707041 0.00045906 0.00047029 0.00000022 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.24687289 0.00016300 0.00013968 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.012 0.11779601 -0.00001194 0.00000591 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 0.15063204 -0.00008921 0.00006692 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.18177165 -0.00038713 0.00034438 -0.00000013 VJTIM 2 Mu2.0016 In2.009 In1.012 0.18862829 0.00003664 -0.00002775 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 0.22459086 -0.00009870 0.00009773 -0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.012 0.25296911 0.00004363 -0.00004528 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.012 0.28478838 0.00007356 -0.00007988 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.49276941 0.00018180 0.00020259 0.00000004 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.45993338 0.00056123 0.00057895 0.00000032 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.44995020 -0.00013384 -0.00009342 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.42193713 -0.00094363 -0.00092055 0.00000087 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.41711417 -0.00016102 -0.00015448 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.38975268 0.00008864 0.00012442 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.37911792 0.00076378 0.00085785 0.00000066 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.35759631 -0.00022419 -0.00020677 0.00000005 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.35691665 -0.00001830 0.00001056 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.31892040 0.00043172 0.00043813 0.00000019 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.31477710 -0.00011882 -0.00009737 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.25457958 -0.00001926 -0.00000957 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 0.11008932 -0.00004209 0.00002616 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.013 0.14292535 -0.00008531 0.00005776 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.013 0.17406495 -0.00051273 0.00044197 -0.00000023 VJTIM 2 Mu2.0016 In2.009 In1.013 0.18092160 0.00014781 -0.00011300 -0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.013 0.21688416 -0.00023986 0.00023802 -0.00000006 VJTIM 2 Mu2.0018 In2.009 In1.013 0.24526242 -0.00001474 0.00002149 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.013 0.27708169 0.00000563 -0.00000916 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.51537735 -0.00135157 -0.00138210 0.00000187 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.48254132 0.00065780 0.00064091 0.00000042 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.47255814 -0.00139952 -0.00145339 0.00000203 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.44454508 0.00030510 0.00030867 0.00000009 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.43972211 0.00028281 0.00021818 0.00000006 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.41236062 -0.00011628 -0.00013887 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.40172587 0.00015226 0.00013825 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.38020425 0.00125438 0.00135745 0.00000170 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.37952459 -0.00003327 -0.00009422 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.34152835 -0.00005747 -0.00005231 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.33738504 0.00141803 0.00154533 0.00000219 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.27718752 0.00004242 0.00009555 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 0.08748138 0.00014725 -0.00006344 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.014 0.12031741 0.00000000 -0.00000797 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.014 0.15145701 -0.00038368 0.00032119 -0.00000012 VJTIM 2 Mu2.0016 In2.009 In1.014 0.15831365 -0.00012880 0.00008843 -0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 0.19427622 -0.00019673 0.00018999 -0.00000004 VJTIM 2 Mu2.0018 In2.009 In1.014 0.22265448 -0.00028747 0.00026678 -0.00000008 VJTIM 2 Mu2.0019 In2.009 In1.014 0.25447374 0.00001360 -0.00001024 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.52999269 0.00000171 -0.00002809 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.49715666 0.00011993 0.00009516 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.48717348 -0.00033093 -0.00040834 0.00000014 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.45916041 -0.00036511 -0.00038234 0.00000014 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.45433745 0.00036218 0.00044531 0.00000016 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.42697596 -0.00020288 -0.00022156 0.00000004 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.41634120 -0.00044317 -0.00049114 0.00000022 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.39481959 0.00056177 0.00054668 0.00000031 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.39413993 0.00015370 0.00021756 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.35614368 -0.00023875 -0.00025284 0.00000006 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.35200038 0.00124842 0.00121979 0.00000152 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.29180286 0.00054007 0.00047692 0.00000026 VJTIM 2 Mu2.0013 In2.009 In1.015 0.07286604 0.00004149 -0.00001938 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 0.10570207 -0.00011717 0.00006297 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.015 0.13684167 0.00026185 -0.00021511 -0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.015 0.14369832 0.00009588 -0.00006026 -0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.015 0.17966088 0.00037256 -0.00034974 -0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.015 0.20803914 0.00015673 -0.00014937 -0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.015 0.23985840 0.00016967 -0.00017791 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.56494618 0.00104556 0.00102371 0.00000107 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.53211015 -0.00031647 -0.00034668 0.00000011 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.52212697 0.00136625 0.00138329 0.00000189 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.49411390 -0.00044776 -0.00041381 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.48929094 -0.00028456 -0.00033115 0.00000009 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.46192945 0.00021090 0.00021752 0.00000005 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.45129469 -0.00076398 -0.00077725 0.00000059 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.42977308 -0.00137333 -0.00142481 0.00000196 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.42909342 0.00000520 -0.00002102 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.39109717 -0.00006531 -0.00008733 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.38695387 -0.00189569 -0.00198116 0.00000376 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.32675635 -0.00040292 -0.00041871 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.016 0.03791255 -0.00010959 0.00002057 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.016 0.07074858 0.00009609 -0.00003740 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.016 0.10188818 0.00023208 -0.00013149 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.016 0.10874483 0.00005272 -0.00002503 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 0.14470739 0.00001590 -0.00000667 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.016 0.17308565 0.00014114 -0.00010623 -0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.016 0.20490491 -0.00000737 0.00000979 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.58455510 -0.00197520 -0.00194386 0.00000384 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.55171907 0.00073919 0.00071180 0.00000053 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.54173589 -0.00227179 -0.00231881 0.00000527 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.51372283 0.00094464 0.00087626 0.00000083 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.50889986 0.00097197 0.00094694 0.00000092 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.48153837 -0.00029245 -0.00032602 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.47090362 0.00130688 0.00130797 0.00000171 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.44938200 0.00265012 0.00274695 0.00000728 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.44870234 0.00027216 0.00024536 0.00000007 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.41070610 0.00010356 0.00013795 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.40656279 0.00348961 0.00366078 0.00001277 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.34636527 0.00072500 0.00075961 0.00000055 VJTIM 2 Mu2.0013 In2.009 In1.017 0.01830363 0.00025908 -0.00002483 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.017 0.05113966 -0.00008934 0.00002466 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.017 0.08227926 -0.00025345 0.00011657 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.017 0.08913590 -0.00012569 0.00005242 -0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.017 0.12509847 -0.00007999 0.00004552 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.017 0.15347673 -0.00026656 0.00018464 -0.00000005 VJTIM 2 Mu2.0019 In2.009 In1.017 0.18529599 -0.00000772 -0.00000485 0.00000000 ATVX 1 Mu1.0001 Se1.024 -0.00259134 0.00101157 0.00001708 0.00000002 ATVX 1 Mu1.0002 Se1.024 0.02811812 -0.00264391 0.00048327 -0.00000128 ATVX 1 Mu1.0003 Se1.024 0.06201658 -0.00024350 0.00009824 -0.00000002 ATVX 1 Mu1.0004 Se1.024 0.06886139 0.00013537 -0.00005939 -0.00000001 ATVX 1 Mu1.0005 Se1.024 0.10483579 0.00076093 -0.00048792 -0.00000037 ATVX 1 Mu1.0006 Se1.024 0.13320067 0.00006299 -0.00001491 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.16503331 0.00010643 -0.00010515 -0.00000001 ATVX 1 Mu1.0008 Se1.024 0.20524958 0.00009571 0.00060797 0.00000006 ATVX 1 Mu1.0001 Se1.025 0.00838149 -0.00166389 0.00008895 -0.00000015 ATVX 1 Mu1.0002 Se1.025 0.03909096 0.00251684 -0.00061267 -0.00000154 ATVX 1 Mu1.0003 Se1.025 0.07298941 -0.00028262 0.00012152 -0.00000003 ATVX 1 Mu1.0004 Se1.025 0.07983422 0.00019586 -0.00009670 -0.00000002 ATVX 1 Mu1.0005 Se1.025 0.11580862 -0.00022884 0.00016097 -0.00000004 ATVX 1 Mu1.0006 Se1.025 0.14417350 0.00031220 -0.00027538 -0.00000009 ATVX 1 Mu1.0007 Se1.025 0.17600614 -0.00000865 0.00001032 0.00000000 ATVX 1 Mu1.0008 Se1.025 0.21622241 0.00016106 -0.00013835 -0.00000002 ATVX 1 Mu1.0001 Se1.026 0.02406555 -0.00085678 0.00013125 -0.00000011 ATVX 1 Mu1.0002 Se1.026 0.05477501 0.00222148 -0.00075908 -0.00000169 ATVX 1 Mu1.0003 Se1.026 0.08867347 -0.00047476 0.00024265 -0.00000012 ATVX 1 Mu1.0004 Se1.026 0.09551827 -0.00025671 0.00015301 -0.00000004 ATVX 1 Mu1.0005 Se1.026 0.13149268 -0.00058122 0.00046032 -0.00000027 ATVX 1 Mu1.0006 Se1.026 0.15985756 -0.00015539 0.00010699 -0.00000002 ATVX 1 Mu1.0007 Se1.026 0.19169020 -0.00006371 0.00006684 0.00000000 ATVX 1 Mu1.0008 Se1.026 0.23190647 0.00006117 -0.00030743 -0.00000002 ATVX 1 Mu1.0001 Se1.027 0.03668027 -0.00031076 0.00007887 -0.00000002 ATVX 1 Mu1.0002 Se1.027 0.06738974 0.00149227 -0.00065663 -0.00000098 ATVX 1 Mu1.0003 Se1.027 0.10128820 0.00059098 -0.00035655 -0.00000021 ATVX 1 Mu1.0004 Se1.027 0.10813300 -0.00014423 0.00009307 -0.00000001 ATVX 1 Mu1.0005 Se1.027 0.14410741 -0.00067357 0.00055717 -0.00000038 ATVX 1 Mu1.0006 Se1.027 0.17247228 -0.00011852 0.00008701 -0.00000001 ATVX 1 Mu1.0007 Se1.027 0.20430493 -0.00011194 0.00012631 -0.00000001 ATVX 1 Mu1.0008 Se1.027 0.24452119 -0.00012573 -0.00058234 0.00000007 ATVX 1 Mu1.0001 Se1.028 0.06496646 0.00096318 -0.00041661 -0.00000040 ATVX 1 Mu1.0002 Se1.028 0.09567592 0.00001989 0.00006920 0.00000000 ATVX 1 Mu1.0003 Se1.028 0.12957438 -0.00095486 0.00068268 -0.00000065 ATVX 1 Mu1.0004 Se1.028 0.13641918 -0.00066696 0.00055394 -0.00000037 ATVX 1 Mu1.0005 Se1.028 0.17239359 0.00076041 -0.00069718 -0.00000053 ATVX 1 Mu1.0006 Se1.028 0.20075847 -0.00046973 0.00048735 -0.00000023 ATVX 1 Mu1.0007 Se1.028 0.23259111 0.00008943 -0.00011298 -0.00000001 ATVX 1 Mu1.0008 Se1.028 0.27280737 -0.00034729 0.00105293 -0.00000037 ATVX 1 Mu1.0001 Se1.029 0.07749055 -0.00052800 0.00024290 -0.00000013 ATVX 1 Mu1.0002 Se1.029 0.10820001 0.00110750 -0.00067853 -0.00000075 ATVX 1 Mu1.0003 Se1.029 0.14209847 -0.00084622 0.00065874 -0.00000056 ATVX 1 Mu1.0004 Se1.029 0.14894327 -0.00024677 0.00021782 -0.00000005 ATVX 1 Mu1.0005 Se1.029 0.18491768 -0.00004008 0.00004950 0.00000000 ATVX 1 Mu1.0006 Se1.029 0.21328255 -0.00004987 0.00004001 0.00000000 ATVX 1 Mu1.0007 Se1.029 0.24511520 0.00001629 -0.00002490 0.00000000 ATVX 1 Mu1.0008 Se1.029 0.28533146 0.00005466 0.00006326 0.00000000 ATVX 1 Mu1.0001 Se1.030 0.08288004 -0.00013900 0.00006070 -0.00000001 ATVX 1 Mu1.0002 Se1.030 0.11358951 -0.00020156 0.00020005 -0.00000004 ATVX 1 Mu1.0003 Se1.030 0.14748796 -0.00013460 0.00010967 -0.00000001 ATVX 1 Mu1.0004 Se1.030 0.15433277 0.00043775 -0.00038774 -0.00000017 ATVX 1 Mu1.0005 Se1.030 0.19030717 0.00021303 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ATVX 1 Mu1.0005 Se1.032 0.23094761 -0.00085155 0.00095029 -0.00000081 ATVX 1 Mu1.0006 Se1.032 0.25931248 0.00014375 -0.00020994 -0.00000003 ATVX 1 Mu1.0007 Se1.032 0.29114513 -0.00011945 0.00016914 -0.00000002 ATVX 1 Mu1.0001 Se1.033 0.12611622 -0.00020046 0.00014166 -0.00000003 ATVX 1 Mu1.0002 Se1.033 0.15682568 0.00117881 -0.00099716 -0.00000118 ATVX 1 Mu1.0003 Se1.033 0.19072414 -0.00031700 0.00029729 -0.00000009 ATVX 1 Mu1.0004 Se1.033 0.19756894 -0.00025414 0.00028222 -0.00000007 ATVX 1 Mu1.0005 Se1.033 0.23354335 0.00037361 -0.00041476 -0.00000015 ATVX 1 Mu1.0006 Se1.033 0.26190822 -0.00013713 0.00015031 -0.00000002 ATVX 1 Mu1.0007 Se1.033 0.29374087 0.00000634 -0.00001161 0.00000000 ATVX 1 Mu1.0001 Se1.034 0.14961171 -0.00004177 0.00005413 0.00000000 ATVX 1 Mu1.0002 Se1.034 0.18032117 -0.00091367 0.00083554 -0.00000076 ATVX 1 Mu1.0003 Se1.034 0.21421963 0.00020875 -0.00020117 -0.00000004 ATVX 1 Mu1.0004 Se1.034 0.22106443 -0.00004505 0.00003024 0.00000000 ATVX 1 Mu1.0005 Se1.034 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Mu2.0006 In1.016 Se2.025 0.28978971 -0.00033231 0.00040614 -0.00000013 AIVX 2 Mu2.0001 In1.017 Se2.025 0.16716405 0.00001913 0.00000562 0.00000000 AIVX 2 Mu2.0002 In1.017 Se2.025 0.19503189 0.00011615 -0.00015306 -0.00000002 AIVX 2 Mu2.0003 In1.017 Se2.025 0.20998326 -0.00000858 0.00002513 0.00000000 AIVX 2 Mu2.0004 In1.017 Se2.025 0.22786792 -0.00010150 0.00014271 -0.00000001 AIVX 2 Mu2.0005 In1.017 Se2.025 0.26586417 0.00001805 -0.00001468 0.00000000 AIVX 2 Mu2.0006 In1.017 Se2.025 0.27018078 0.00048089 -0.00058138 -0.00000028 AIVX 2 Mu2.0001 In1.014 Se2.026 0.28844727 0.00018002 -0.00017841 -0.00000003 AIVX 2 Mu2.0001 In1.015 Se2.026 0.27383193 0.00000185 -0.00000577 0.00000000 AIVX 2 Mu2.0001 In1.016 Se2.026 0.23887844 -0.00083413 0.00088357 -0.00000074 AIVX 2 Mu2.0002 In1.016 Se2.026 0.26674628 -0.00041934 0.00050825 -0.00000021 AIVX 2 Mu2.0003 In1.016 Se2.026 0.28169765 0.00032395 -0.00040021 -0.00000013 AIVX 2 Mu2.0004 In1.016 Se2.026 0.29958231 -0.00041369 0.00052608 -0.00000022 AIVX 2 Mu2.0001 In1.017 Se2.026 0.21926952 -0.00003196 0.00008277 0.00000000 AIVX 2 Mu2.0002 In1.017 Se2.026 0.24713736 0.00044216 -0.00051243 -0.00000023 AIVX 2 Mu2.0003 In1.017 Se2.026 0.26208873 -0.00007729 0.00012666 -0.00000001 AIVX 2 Mu2.0004 In1.017 Se2.026 0.27997339 -0.00038473 0.00046749 -0.00000018 AIVX 2 Mu2.0001 In1.014 Se2.027 0.29358575 0.00003255 -0.00001982 0.00000000 AIVX 2 Mu2.0001 In1.015 Se2.027 0.27897041 0.00006264 -0.00007753 0.00000000 AIVX 2 Mu2.0001 In1.016 Se2.027 0.24401692 -0.00052126 0.00057299 -0.00000030 AIVX 2 Mu2.0002 In1.016 Se2.027 0.27188476 -0.00000782 0.00002682 0.00000000 AIVX 2 Mu2.0003 In1.016 Se2.027 0.28683613 0.00025777 -0.00030753 -0.00000008 AIVX 2 Mu2.0001 In1.017 Se2.027 0.22440800 0.00008145 -0.00008354 -0.00000001 AIVX 2 Mu2.0002 In1.017 Se2.027 0.25227584 -0.00007284 0.00006463 0.00000000 AIVX 2 Mu2.0003 In1.017 Se2.027 0.26722721 -0.00012016 0.00014120 -0.00000002 AIVX 2 Mu2.0004 In1.017 Se2.027 0.28511187 0.00016570 -0.00017888 -0.00000003 AIVX 2 Mu2.0001 In1.016 Se2.028 0.28372467 0.00093059 -0.00104748 -0.00000097 AIVX 2 Mu2.0001 In1.017 Se2.028 0.26411575 -0.00002621 -0.00000500 0.00000000 AIVX 2 Mu2.0002 In1.017 Se2.028 0.29198359 0.00005166 -0.00009848 -0.00000001 AIVX 2 Mu2.0001 In1.017 Se2.029 0.29583585 0.00000128 -0.00000967 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.017 0.28539658 0.00026805 -0.00034873 -0.00000009 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.017 0.29636941 -0.00012935 0.00019048 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.007 0.29692094 0.00002857 -0.00004221 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.008 0.28315173 0.00002099 -0.00002514 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.29412456 -0.00000674 0.00000990 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.24682766 0.00002864 -0.00002831 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In2.009 In2.009 0.27966369 -0.00008874 0.00011944 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.25780049 -0.00008330 0.00010254 -0.00000001 VJAIP 1 Mu1.0002 Se1.025 In2.009 In2.009 0.29063652 -0.00031708 0.00046055 -0.00000015 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.27348455 0.00002065 -0.00002829 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.28609928 0.00015205 -0.00018736 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.29634668 0.00037003 -0.00046854 -0.00000017 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.27673776 -0.00077806 0.00095612 -0.00000074 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.28416916 0.00044774 -0.00059143 -0.00000026 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.29514200 -0.00000556 0.00003391 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.27551034 -0.00224501 0.00285608 -0.00000641 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.29692094 0.00000664 -0.00000578 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.28315173 0.00000203 -0.00000145 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.29412456 -0.00003603 0.00005449 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.29634668 0.00055181 -0.00069189 -0.00000038 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.27673776 -0.00113129 0.00138661 -0.00000157 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.28416916 -0.00052748 0.00068901 -0.00000036 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.29514200 0.00001291 -0.00002370 0.00000000 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9966 1.9965 1.9917 1.9915 1.9909 1.9894 1.9888 1.9881 1.9875 1.9873 1 FE1 1s 0.4095 -0.0842 -0.0125 0.0017 -0.0276 -0.0433 0.0045 -0.0370 -0.0385 0.0502 2 FE1 1s 0.7191 -0.1476 -0.0245 0.0043 -0.0477 -0.0798 0.0080 -0.0666 -0.0747 0.0979 3 FE1 1s 0.4822 -0.1020 -0.0122 -0.0017 -0.0519 -0.0696 0.0091 -0.0708 -0.0571 0.0692 4 FE1 1s 0.0385 0.0070 -0.0115 0.0024 -0.0188 0.0949 -0.0069 0.0465 -0.0247 0.0044 5 FE1 1s -0.0120 -0.0466 0.1427 -0.0168 0.0901 -0.1494 -0.0550 -0.0581 0.2374 -0.2053 6 FE1 1s -0.0011 0.0088 -0.0135 0.0109 -0.0112 0.0223 -0.0063 0.0136 -0.0326 0.0451 7 FE1 2px 0.0011 -0.0003 0.0005 0.0101 0.0838 0.0203 0.0017 -0.0448 -0.0478 -0.0122 8 FE1 2px 0.0076 -0.0021 0.0028 0.0667 0.5543 0.1332 0.0104 -0.2961 -0.3182 -0.0802 9 FE1 2px 0.0010 -0.0005 0.0016 0.0354 0.2985 0.0738 0.0120 -0.1670 -0.1734 -0.0376 10 FE1 2px 0.0017 0.0000 0.0046 0.0110 0.0128 0.0149 0.0275 -0.0055 0.0104 0.0110 11 FE1 2px 0.0145 -0.0038 -0.0081 -0.0095 0.0409 0.0063 0.0165 0.0444 0.0390 -0.0527 12 FE1 2pz 0.0006 -0.0007 -0.0053 0.0074 0.0525 -0.0318 0.0100 0.0651 0.0198 0.0212 13 FE1 2pz 0.0038 -0.0047 -0.0343 0.0484 0.3465 -0.2089 0.0654 0.4289 0.1299 0.1406 14 FE1 2pz -0.0016 -0.0014 -0.0215 0.0271 0.1790 -0.1174 0.0389 0.2239 0.0562 0.0943 15 FE1 2pz 0.0179 -0.0207 0.0270 -0.0108 0.0921 -0.0623 0.0283 0.0427 0.1345 -0.1573 16 FE1 2pz 0.0195 -0.0029 -0.0118 -0.0043 0.0327 0.0174 0.0136 0.0458 0.0305 -0.0527 17 FE1 3d0 0.0020 0.0008 0.0034 -0.0015 0.0018 0.0033 -0.0069 -0.0032 0.0008 -0.0025 18 FE1 3d0 0.0015 0.0019 0.0020 0.0001 0.0008 0.0084 -0.0035 0.0051 -0.0041 0.0065 19 FE1 3d0 -0.0044 0.0302 -0.0647 0.0246 -0.0551 0.0834 -0.0148 0.0332 -0.1341 0.1534 20 FE1 3d1+ 0.0034 0.0000 0.0069 0.0031 0.0603 -0.0228 -0.4947 -0.0120 0.0639 0.0243 21 FE1 3d1+ 0.0061 -0.0011 0.0012 0.0004 0.0279 -0.0101 -0.1870 0.0048 0.0261 -0.0015 22 FE1 3d1+ 0.0113 -0.0022 -0.0059 -0.0142 0.0344 0.0004 -0.0028 0.0346 0.0376 -0.0516 23 FE1 3d2+ 0.0008 0.0009 0.0106 0.0063 0.0723 -0.0226 -0.6269 -0.0388 0.0883 0.0664 24 FE1 3d2+ -0.0012 0.0003 0.0047 0.0027 0.0194 -0.0087 -0.2291 -0.0227 0.0273 0.0340 25 FE1 3d2+ -0.0054 0.0022 -0.0133 -0.0237 -0.0087 0.0002 0.0055 -0.0181 -0.0217 -0.0004 26 FE1 4f0 -0.0001 0.0000 -0.0001 0.0002 0.0010 0.0000 -0.0005 0.0005 0.0001 -0.0001 27 FE1 4f1+ -0.0002 0.0001 0.0003 0.0001 0.0000 0.0015 -0.0003 -0.0031 -0.0012 -0.0004 28 FE1 4f2+ 0.0002 -0.0001 -0.0001 0.0000 0.0004 -0.0003 0.0017 0.0005 -0.0008 -0.0005 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0002 0.0017 0.0003 0.0018 0.0004 -0.0005 -0.0002 30 FE2 1s 0.0801 0.4078 0.0250 -0.0179 0.0119 -0.0863 0.0099 -0.0487 0.0405 -0.0485 31 FE2 1s 0.1411 0.7188 0.0440 -0.0301 0.0227 -0.1614 0.0187 -0.0902 0.0764 -0.0908 32 FE2 1s 0.0914 0.4730 0.0449 -0.0351 0.0147 -0.1339 0.0149 -0.0836 0.0667 -0.0858 33 FE2 1s 0.0103 0.0245 0.0402 -0.0151 0.0183 0.0299 0.0066 0.0131 0.0496 -0.0727 34 FE2 1s 0.0046 0.0437 -0.1599 0.0270 -0.0855 0.1596 0.0406 0.0750 -0.2489 0.2334 35 FE2 1s 0.0058 -0.0046 0.0062 -0.0056 0.0174 -0.0108 0.0048 0.0055 0.0302 -0.0398 36 FE2 2px 0.0001 0.0001 0.0533 0.0838 -0.0125 -0.0115 0.0024 0.0091 -0.0188 -0.0160 37 FE2 2px 0.0005 0.0010 0.3521 0.5542 -0.0831 -0.0767 0.0159 0.0611 -0.1260 -0.1071 38 FE2 2px -0.0002 -0.0003 0.1844 0.2915 -0.0447 -0.0387 0.0153 0.0301 -0.0661 -0.0562 39 FE2 2px 0.0026 -0.0028 0.0296 0.0271 0.0058 -0.0008 -0.0152 -0.0020 0.0354 -0.0086 40 FE2 2px -0.0019 0.0016 0.0382 0.0637 -0.0112 -0.0017 -0.0480 -0.0074 0.0098 0.0455 41 FE2 2pz 0.0004 -0.0017 0.0837 -0.0533 0.0081 0.0010 0.0013 0.0173 -0.0219 0.0333 42 FE2 2pz 0.0028 -0.0111 0.5534 -0.3521 0.0539 0.0066 0.0088 0.1162 -0.1471 0.2232 43 FE2 2pz 0.0028 0.0008 0.2880 -0.1834 0.0243 0.0253 0.0025 0.0771 -0.0974 0.1422 44 FE2 2pz 0.0025 -0.0348 0.0897 -0.0539 0.0499 -0.0988 0.0226 -0.0711 0.1589 -0.2079 45 FE2 2pz 0.0005 -0.0220 0.0257 -0.0278 0.0132 -0.0578 0.0201 -0.0463 0.0591 -0.0919 46 FE2 3d0 0.0093 -0.0022 -0.0044 0.0001 -0.0249 0.0459 -0.0140 -0.0300 -0.0072 -0.0251 47 FE2 3d0 0.0046 0.0000 0.0005 -0.0007 -0.0067 0.0172 -0.0042 -0.0110 0.0031 -0.0185 48 FE2 3d0 0.0072 -0.0314 0.0540 -0.0144 0.0533 -0.0667 -0.0048 -0.0176 0.1241 -0.1341 49 FE2 3d1+ -0.0005 -0.0001 -0.0083 -0.0137 0.0092 0.0085 -0.0230 -0.0124 0.0117 0.0081 50 FE2 3d1+ 0.0003 0.0001 -0.0102 -0.0158 0.0051 0.0063 0.0045 -0.0053 0.0054 -0.0036 51 FE2 3d1+ 0.0040 -0.0030 -0.0233 -0.0522 0.0168 -0.0030 0.0344 0.0108 0.0080 -0.0607 52 FE2 3d2+ 0.0008 -0.0013 -0.0005 0.0019 -0.0105 -0.0005 0.0590 0.0078 -0.0044 -0.0219 53 FE2 3d2+ 0.0006 -0.0010 -0.0052 -0.0104 -0.0015 0.0002 0.0285 0.0019 0.0005 -0.0167 54 FE2 3d2+ -0.0047 0.0034 -0.0129 -0.0103 -0.0152 0.0066 0.0068 -0.0098 -0.0294 0.0168 55 FE2 4f0 0.0001 -0.0001 0.0062 -0.0038 0.0004 0.0001 0.0002 0.0011 -0.0019 0.0023 56 FE2 4f1+ 0.0000 0.0000 -0.0021 -0.0029 0.0006 0.0008 0.0003 -0.0004 0.0009 0.0011 57 FE2 4f2+ 0.0000 -0.0001 -0.0055 -0.0084 0.0013 0.0018 -0.0004 -0.0008 0.0021 0.0024 58 FE2 4f3+ 0.0000 0.0002 -0.0070 0.0038 -0.0005 0.0002 -0.0002 -0.0014 0.0020 -0.0027 59 H1 1s -0.0005 0.0005 0.0054 0.0061 0.0063 0.0652 0.0186 -0.0100 0.0725 0.0228 60 H1 1s 0.0049 0.0006 -0.0010 0.0236 0.0154 0.0155 -0.0070 0.0287 0.0229 0.0117 61 H23 1s -0.0017 -0.0011 -0.0046 0.0026 -0.0004 0.0458 -0.0254 0.0704 -0.0423 -0.0951 62 H23 1s -0.0010 0.0045 -0.0255 -0.0023 0.0044 0.0107 0.0024 0.0138 -0.0192 0.0267 63 O1 1s -0.0196 -0.0132 -0.0793 -0.0404 -0.0320 -0.2906 -0.0503 0.0681 -0.2639 -0.0706 64 O1 1s 0.0264 0.0139 0.0988 0.0629 0.0488 0.3467 0.0377 -0.0711 0.3277 0.0851 65 O1 2px -0.0108 -0.0061 -0.0252 -0.0041 0.0003 -0.0020 0.0076 0.0106 0.0333 0.0170 66 O1 2px -0.0124 -0.0071 -0.0213 -0.0152 -0.0089 -0.0218 0.0133 -0.0020 0.0110 0.0042 67 O1 2px -0.0059 -0.0007 -0.0065 -0.0320 -0.0192 0.0032 0.0171 -0.0283 -0.0073 -0.0050 68 O1 2pz 0.0103 -0.0131 -0.0242 -0.0202 0.0215 0.0149 0.0004 -0.0244 0.0056 -0.0243 69 O1 2pz 0.0095 -0.0100 -0.0195 -0.0216 0.0232 0.0119 0.0038 -0.0163 0.0094 -0.0315 70 O1 2pz -0.0141 0.0389 -0.0649 0.0597 -0.0920 0.0978 -0.0313 0.0084 -0.1854 0.2355 71 O1 3d0 0.0001 0.0001 -0.0004 0.0005 0.0005 -0.0037 -0.0022 0.0009 -0.0037 -0.0010 72 O1 3d1+ -0.0006 0.0008 0.0009 0.0012 -0.0017 -0.0001 -0.0005 0.0011 -0.0015 0.0034 73 O1 3d2+ 0.0007 0.0004 0.0030 0.0013 0.0011 0.0112 0.0020 -0.0027 0.0103 0.0028 74 O23 1s -0.0316 -0.0218 -0.0371 0.0912 0.0817 -0.2589 0.0973 -0.2575 0.1810 0.4116 75 O23 1s 0.0283 0.0219 0.0285 -0.1133 -0.1022 0.2836 -0.0733 0.2824 -0.2256 -0.4661 76 O23 2px 0.0123 0.0081 0.0209 -0.0195 -0.0226 0.0175 0.0810 -0.0159 0.0054 0.0091 77 O23 2px 0.0095 0.0082 0.0070 -0.0184 -0.0193 0.0213 0.0600 -0.0016 -0.0127 0.0038 78 O23 2px -0.0147 0.0068 -0.0444 -0.0532 -0.0280 -0.0054 0.0382 -0.0366 -0.0570 0.0366 79 O23 2py 0.0198 0.0131 0.0255 -0.0484 -0.0324 0.0160 -0.0499 -0.0438 0.0182 0.0310 80 O23 2py 0.0175 0.0129 0.0114 -0.0391 -0.0259 0.0277 -0.0305 -0.0095 0.0007 0.0104 81 O23 2py 0.0018 -0.0008 -0.0051 0.0140 0.0184 -0.0108 0.0020 0.0085 0.0230 0.0298 82 O23 2pz 0.0197 -0.0301 -0.0020 0.0454 -0.0656 -0.0064 0.0018 -0.0170 0.0206 -0.0486 83 O23 2pz 0.0119 -0.0203 0.0052 0.0370 -0.0518 -0.0086 0.0033 -0.0189 0.0151 -0.0282 84 O23 2pz -0.0091 0.0752 -0.1854 0.0210 -0.1197 0.2007 0.0363 0.0861 -0.3296 0.3278 85 O23 3d2- 0.0010 0.0006 0.0018 -0.0022 -0.0025 0.0095 -0.0019 0.0088 -0.0070 -0.0147 86 O23 3d1- 0.0005 -0.0012 0.0010 0.0017 -0.0013 -0.0014 -0.0026 -0.0014 0.0027 -0.0028 87 O23 3d0 0.0004 0.0005 -0.0011 -0.0003 0.0000 -0.0019 0.0031 -0.0018 0.0018 0.0052 88 O23 3d1+ 0.0004 -0.0008 -0.0003 -0.0002 -0.0002 -0.0004 0.0036 -0.0007 0.0010 -0.0031 89 O23 3d2+ -0.0005 -0.0004 -0.0003 0.0028 0.0021 -0.0051 0.0061 -0.0061 0.0038 0.0093 90 N12 1s 0.0162 -0.0030 0.0006 0.0037 0.0392 0.0085 -0.0006 0.0447 0.0428 -0.0439 91 N12 2px -0.0355 0.0071 -0.0026 -0.0086 -0.0917 -0.0188 -0.0086 -0.1073 -0.1052 0.1099 92 N12 2px -0.0406 0.0119 -0.0093 -0.0016 -0.1145 -0.0115 0.0005 -0.1105 -0.1385 0.1420 93 N12 2py -0.0621 0.0124 -0.0047 -0.0153 -0.1638 -0.0322 0.0098 -0.1848 -0.1871 0.1884 94 N12 2py -0.0561 0.0184 -0.0208 -0.0139 -0.1536 -0.0092 -0.0029 -0.1566 -0.1935 0.1929 95 N12 2pz -0.0505 0.0102 -0.0037 -0.0124 -0.1315 -0.0269 -0.0025 -0.1502 -0.1507 0.1542 96 N12 2pz -0.0600 0.0097 0.0023 -0.0135 -0.1548 -0.0338 0.0076 -0.1831 -0.1698 0.1732 97 N3 1s 0.0011 -0.0002 0.0000 0.0003 0.0005 0.0005 -0.0024 0.0017 0.0017 -0.0002 98 N3 2px 0.0017 -0.0004 0.0000 0.0002 0.0031 0.0011 0.0003 0.0054 0.0051 -0.0050 99 N3 2px -0.0073 -0.0026 0.0075 -0.0056 -0.0107 -0.0147 -0.0034 -0.0258 -0.0036 0.0006 100 N3 2pz -0.0012 0.0004 0.0000 0.0000 -0.0022 -0.0006 0.0120 -0.0022 -0.0043 0.0023 101 N3 2pz -0.0041 -0.0005 0.0013 -0.0053 -0.0022 -0.0054 0.0114 -0.0111 -0.0028 -0.0029 102 N45 1s 0.0038 0.0174 -0.0176 0.0393 -0.0085 0.0466 -0.0186 0.0397 -0.0389 0.0710 103 N45 2px -0.0083 -0.0382 0.0423 -0.0930 0.0206 -0.1127 0.0462 -0.0957 0.0956 -0.1760 104 N45 2px -0.0053 -0.0399 0.0178 -0.1284 0.0320 -0.1082 0.0657 -0.0794 0.0893 -0.2032 105 N45 2py -0.0142 -0.0656 0.0695 -0.1640 0.0363 -0.1927 0.0793 -0.1641 0.1622 -0.3031 106 N45 2py -0.0114 -0.0604 0.0631 -0.1427 0.0360 -0.1674 0.0665 -0.1387 0.1474 -0.2701 107 N45 2pz 0.0115 0.0540 -0.0554 0.1354 -0.0292 0.1572 -0.0666 0.1347 -0.1319 0.2495 108 N45 2pz 0.0149 0.0639 -0.0802 0.1639 -0.0367 0.1946 -0.0809 0.1675 -0.1700 0.3116 109 N6 1s 0.0019 0.0082 -0.0277 -0.0106 -0.0014 0.0239 0.0113 0.0206 -0.0271 0.0176 110 N6 2px 0.0082 0.0357 -0.1323 -0.0531 -0.0082 0.1139 0.0562 0.0988 -0.1351 0.0840 111 N6 2px 0.0059 0.0340 -0.1377 -0.0738 -0.0111 0.1034 0.0686 0.0863 -0.1391 0.0678 112 N6 2pz 0.0057 0.0253 -0.0946 -0.0401 -0.0055 0.0801 0.0416 0.0702 -0.0962 0.0577 113 N6 2pz 0.0082 0.0289 -0.1108 -0.0418 -0.0043 0.0954 0.0457 0.0872 -0.1103 0.0673 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9862 1.9856 1.9815 1.9786 1.9778 1.9767 1.9706 1.9698 0.9984 0.9981 1 FE1 1s -0.0005 -0.0557 0.0294 0.0077 0.0051 -0.0419 0.0238 0.0194 -0.0023 -0.0116 2 FE1 1s -0.0020 -0.1014 0.0579 0.0154 0.0080 -0.0843 0.0483 0.0386 -0.0066 -0.0253 3 FE1 1s 0.0043 -0.1125 0.0452 0.0114 0.0186 -0.0625 0.0403 0.0383 0.0021 -0.0251 4 FE1 1s -0.0240 -0.0135 -0.0712 -0.0025 -0.0801 0.0877 -0.0761 -0.1200 -0.0371 0.1065 5 FE1 1s 0.1752 0.0628 0.1931 0.0531 0.0662 0.0065 0.0254 0.2140 0.0433 0.0361 6 FE1 1s 0.0035 -0.0051 0.0032 -0.0004 -0.0157 0.0109 -0.0031 -0.0073 0.0053 0.0249 7 FE1 2px 0.0062 -0.0045 -0.0023 -0.0058 -0.0046 0.0082 0.0106 0.0090 0.0014 0.0002 8 FE1 2px 0.0412 -0.0319 -0.0159 -0.0398 -0.0313 0.0563 0.0733 0.0623 0.0097 0.0016 9 FE1 2px 0.0174 -0.0269 -0.0079 -0.0187 -0.0146 0.0294 0.0344 0.0260 0.0036 0.0073 10 FE1 2px 0.0412 0.0102 0.0039 0.0100 0.0222 -0.0265 -0.0381 -0.0815 -0.0309 -0.0306 11 FE1 2px -0.0471 0.1016 0.0023 0.0006 0.0091 -0.0179 -0.0049 0.0116 -0.0379 -0.1116 12 FE1 2pz 0.0003 -0.0530 -0.0163 -0.0026 0.0045 0.0135 -0.0082 -0.0042 0.0002 0.0009 13 FE1 2pz 0.0021 -0.3539 -0.1102 -0.0174 0.0306 0.0924 -0.0562 -0.0288 0.0017 0.0069 14 FE1 2pz 0.0018 -0.2156 -0.0578 -0.0103 0.0094 0.0501 -0.0298 -0.0213 -0.0013 0.0069 15 FE1 2pz 0.0128 0.1896 0.0380 0.0043 0.0748 -0.0569 0.0577 0.0994 0.0259 -0.0763 16 FE1 2pz -0.0366 0.0999 -0.0381 -0.0075 0.0104 -0.0176 0.0048 -0.0165 0.0070 0.0178 17 FE1 3d0 -0.0010 -0.0002 -0.0128 0.0027 0.0307 -0.0045 -0.0064 0.0208 -0.8505 0.0292 18 FE1 3d0 0.0000 0.0037 -0.0062 0.0020 0.0115 0.0031 -0.0076 0.0074 -0.2994 0.0114 19 FE1 3d0 -0.0466 -0.0626 -0.0557 -0.0134 -0.0652 0.0049 -0.0158 -0.0713 -0.0366 0.0237 20 FE1 3d1+ -0.0885 0.0035 -0.0006 -0.0343 -0.0228 0.0058 0.0249 0.0554 0.0395 0.1692 21 FE1 3d1+ -0.0341 0.0194 -0.0001 -0.0157 -0.0110 0.0022 0.0189 0.0347 0.0123 0.0466 22 FE1 3d1+ -0.0720 0.0763 0.0093 -0.0011 0.0041 -0.0007 0.0144 0.0554 0.0024 -0.0107 23 FE1 3d2+ -0.1216 -0.0402 0.0062 -0.0211 -0.0172 -0.0313 -0.0582 -0.0068 -0.0270 0.0562 24 FE1 3d2+ -0.0410 -0.0326 0.0001 -0.0089 -0.0053 -0.0116 -0.0251 -0.0153 -0.0070 0.0197 25 FE1 3d2+ -0.0873 -0.0478 0.0019 -0.0046 -0.0076 -0.0042 -0.0234 -0.0044 0.0005 0.0368 26 FE1 4f0 0.0000 -0.0008 0.0001 -0.0004 -0.0012 0.0012 -0.0002 -0.0009 0.0004 -0.0001 27 FE1 4f1+ 0.0000 0.0011 0.0005 0.0005 -0.0007 -0.0005 -0.0011 0.0007 0.0022 0.0001 28 FE1 4f2+ 0.0005 0.0000 -0.0002 0.0000 -0.0001 0.0007 0.0012 0.0008 -0.0002 0.0008 29 FE1 4f3+ 0.0005 -0.0011 -0.0006 -0.0002 -0.0007 0.0010 -0.0002 -0.0008 -0.0002 -0.0003 30 FE2 1s 0.0059 -0.0123 -0.0069 0.0033 -0.0452 -0.0174 0.0162 -0.0235 -0.0014 -0.0057 31 FE2 1s 0.0109 -0.0184 -0.0139 0.0068 -0.0910 -0.0363 0.0333 -0.0469 -0.0017 -0.0126 32 FE2 1s 0.0101 -0.0406 -0.0073 0.0044 -0.0681 -0.0176 0.0244 -0.0459 -0.0103 -0.0115 33 FE2 1s 0.0311 0.0076 0.0249 0.0183 0.1429 -0.0307 -0.0157 0.1463 0.0470 0.0690 34 FE2 1s -0.1873 -0.0384 -0.1943 -0.0635 -0.0977 -0.0369 -0.0095 -0.2252 0.0355 0.1322 35 FE2 1s -0.0061 0.0335 0.0016 -0.0002 0.0168 -0.0068 0.0032 0.0106 0.0159 0.0297 36 FE2 2px -0.0379 -0.0009 0.0012 -0.0010 0.0069 0.0006 0.0070 -0.0113 0.0000 -0.0005 37 FE2 2px -0.2554 -0.0057 0.0082 -0.0074 0.0475 0.0038 0.0487 -0.0785 0.0002 -0.0037 38 FE2 2px -0.1589 -0.0064 0.0016 -0.0016 0.0196 0.0047 0.0225 -0.0306 -0.0004 0.0019 39 FE2 2px 0.0502 0.0128 0.0007 0.0279 -0.0121 0.0119 -0.0122 0.0865 0.0074 -0.0135 40 FE2 2px 0.2338 -0.0003 -0.0050 0.0183 0.0107 -0.0005 0.0008 -0.0222 -0.0049 -0.0364 41 FE2 2pz -0.0036 0.0157 -0.0020 0.0010 -0.0161 -0.0080 0.0056 -0.0050 0.0010 -0.0009 42 FE2 2pz -0.0240 0.1061 -0.0129 0.0067 -0.1103 -0.0544 0.0390 -0.0347 0.0068 -0.0068 43 FE2 2pz -0.0141 0.0623 -0.0121 0.0018 -0.0609 -0.0253 0.0182 -0.0215 -0.0018 -0.0055 44 FE2 2pz 0.0166 0.0058 -0.0077 0.0007 0.1175 -0.0564 -0.0023 0.1067 0.0472 0.0309 45 FE2 2pz -0.0187 -0.0217 -0.0147 -0.0068 0.0208 -0.0171 0.0020 -0.0118 0.0305 0.0578 46 FE2 3d0 -0.0075 0.0114 -0.7509 0.1298 0.1887 -0.2904 0.0783 0.0818 0.0612 -0.0083 47 FE2 3d0 -0.0031 0.0118 -0.2723 0.0464 0.0784 -0.1087 0.0271 0.0363 0.0264 -0.0019 48 FE2 3d0 0.0647 0.0730 -0.0119 0.0111 0.0354 -0.0471 0.0160 0.0452 0.0105 -0.0206 49 FE2 3d1+ -0.0919 -0.0144 0.0085 0.4664 -0.0602 0.1466 0.0207 0.1002 0.0013 -0.0779 50 FE2 3d1+ -0.0874 -0.0072 0.0015 0.1657 -0.0338 0.0550 -0.0034 0.0628 0.0007 -0.0244 51 FE2 3d1+ -0.1934 0.0134 0.0028 0.0123 -0.0069 0.0046 -0.0039 0.0623 0.0006 -0.0108 52 FE2 3d2+ 0.0087 0.0084 -0.0393 -0.6318 0.0332 -0.2104 -0.1061 -0.0026 -0.0007 0.0896 53 FE2 3d2+ -0.0399 0.0014 -0.0168 -0.2281 0.0066 -0.0752 -0.0434 0.0184 -0.0005 0.0250 54 FE2 3d2+ -0.0600 -0.0395 -0.0051 -0.0212 -0.0231 -0.0033 -0.0213 0.0147 0.0014 0.0271 55 FE2 4f0 -0.0013 0.0014 -0.0026 0.0005 -0.0016 -0.0007 0.0003 -0.0008 -0.0007 0.0003 56 FE2 4f1+ 0.0017 0.0001 0.0010 0.0010 -0.0007 0.0000 -0.0016 0.0003 -0.0001 0.0000 57 FE2 4f2+ 0.0041 0.0003 -0.0003 -0.0018 -0.0012 -0.0007 -0.0017 0.0019 0.0001 -0.0008 58 FE2 4f3+ 0.0005 -0.0015 0.0007 0.0009 0.0021 0.0006 -0.0002 0.0012 0.0001 -0.0002 59 H1 1s -0.0235 -0.0344 0.0101 -0.0127 -0.0278 -0.0284 0.2228 -0.0252 -0.0118 0.0125 60 H1 1s 0.0584 0.0577 0.0051 0.0038 -0.0067 -0.0135 0.0921 -0.0121 -0.0076 -0.0254 61 H23 1s 0.0357 -0.0563 0.0392 0.0619 -0.1456 -0.2396 -0.0509 0.0198 -0.0067 0.0354 62 H23 1s -0.0688 0.0216 0.0032 -0.0046 -0.0211 -0.0288 -0.0073 0.0073 0.0206 0.0824 63 O1 1s 0.0475 0.1222 -0.0160 0.0066 0.0171 0.0187 0.0502 -0.0108 -0.0046 0.0136 64 O1 1s -0.0009 -0.1126 0.0372 -0.0186 -0.0178 -0.0165 -0.0869 0.0078 0.0181 -0.0404 65 O1 2px -0.0213 -0.0146 0.0251 -0.0318 -0.0558 -0.0538 0.4757 -0.0622 -0.0211 0.0208 66 O1 2px -0.0400 -0.0352 0.0031 -0.0229 -0.0424 -0.0451 0.3932 -0.0521 -0.0283 0.0249 67 O1 2px -0.0862 -0.0747 -0.0129 -0.0119 -0.0063 0.0060 0.0618 -0.0036 0.0033 0.0582 68 O1 2pz -0.0336 0.0158 -0.0469 0.0422 -0.0336 -0.0073 -0.0783 -0.5593 -0.0302 0.0096 69 O1 2pz -0.0507 0.0219 -0.0312 0.0346 -0.0261 -0.0060 -0.0633 -0.4465 -0.0229 0.0082 70 O1 2pz 0.0585 -0.1165 -0.0666 -0.0066 -0.0680 0.0205 -0.0232 -0.1841 -0.0137 0.0269 71 O1 3d0 0.0016 0.0024 0.0004 -0.0008 0.0008 0.0007 -0.0109 0.0010 0.0011 -0.0012 72 O1 3d1+ 0.0023 -0.0022 0.0006 0.0000 0.0004 0.0002 -0.0004 0.0002 -0.0008 0.0003 73 O1 3d2+ -0.0020 -0.0044 0.0001 -0.0010 -0.0013 -0.0019 0.0137 -0.0009 -0.0013 0.0000 74 O23 1s -0.1059 0.2349 -0.0264 -0.0028 -0.0278 -0.0405 -0.0558 0.0133 0.0180 0.0675 75 O23 1s 0.0733 -0.2895 0.0543 0.0099 0.0328 0.0901 0.0877 -0.0221 -0.0547 -0.2054 76 O23 2px 0.0219 0.0277 -0.0446 -0.0030 0.2119 0.2969 0.0666 -0.0198 0.0254 0.8166 77 O23 2px -0.0107 0.0198 -0.0256 -0.0128 0.1578 0.2373 0.0601 -0.0157 0.0320 0.5782 78 O23 2px -0.2210 -0.0829 0.0177 -0.0350 -0.0123 0.0474 0.0076 0.0178 -0.0223 -0.0212 79 O23 2py -0.0512 0.0186 -0.1056 -0.1797 0.3289 0.5130 0.1199 -0.0466 0.0404 -0.3971 80 O23 2py -0.0509 0.0257 -0.0606 -0.1361 0.2561 0.4161 0.1062 -0.0343 0.0460 -0.2715 81 O23 2py 0.0101 0.0749 0.0169 -0.0147 0.0324 0.0542 0.0360 -0.0030 -0.0361 -0.1887 82 O23 2pz 0.0567 0.0062 -0.3013 -0.1451 -0.7081 0.3815 -0.0241 0.0625 -0.0762 0.0045 83 O23 2pz 0.0682 -0.0038 -0.2176 -0.1114 -0.5280 0.2909 -0.0175 0.0475 -0.0648 -0.0053 84 O23 2pz -0.2518 -0.1102 -0.1268 -0.0562 -0.1387 0.0326 -0.0273 -0.1512 -0.0240 0.0641 85 O23 3d2- 0.0046 -0.0082 0.0006 0.0071 -0.0074 -0.0150 -0.0046 0.0018 -0.0034 -0.0030 86 O23 3d1- 0.0027 0.0006 -0.0011 0.0027 -0.0011 -0.0009 -0.0001 -0.0006 0.0016 0.0008 87 O23 3d0 -0.0025 0.0035 0.0016 -0.0020 0.0073 0.0144 0.0041 -0.0019 0.0039 0.0011 88 O23 3d1+ 0.0005 0.0013 -0.0009 -0.0031 -0.0005 -0.0020 -0.0006 -0.0009 0.0008 -0.0008 89 O23 3d2+ -0.0017 0.0056 -0.0001 0.0021 0.0036 0.0100 0.0000 -0.0001 0.0018 -0.0076 90 N12 1s -0.0025 0.0991 0.0047 0.0022 0.0053 -0.0058 0.0060 0.0135 -0.0015 -0.0143 91 N12 2px 0.0015 -0.2429 -0.0138 -0.0058 -0.0138 0.0139 -0.0173 -0.0365 0.0009 0.0221 92 N12 2px 0.0239 -0.2722 -0.0286 -0.0111 -0.0250 0.0235 -0.0093 -0.0400 -0.0027 0.0309 93 N12 2py 0.0081 -0.4224 -0.0248 -0.0104 -0.0254 0.0273 -0.0260 -0.0553 0.0097 0.0545 94 N12 2py -0.0265 -0.3871 -0.0380 -0.0140 -0.0336 0.0225 -0.0320 -0.0666 -0.0081 0.0642 95 N12 2pz 0.0042 -0.3433 -0.0193 -0.0087 -0.0194 0.0203 -0.0204 -0.0418 -0.0070 0.0422 96 N12 2pz 0.0239 -0.4023 -0.0206 -0.0086 -0.0212 0.0348 -0.0303 -0.0684 0.0137 0.0514 97 N3 1s -0.0004 0.0021 -0.0009 -0.0005 -0.0013 0.0012 -0.0010 -0.0011 0.0026 0.0049 98 N3 2px -0.0007 0.0098 -0.0011 -0.0012 -0.0034 0.0034 -0.0016 -0.0018 0.0043 0.0264 99 N3 2px 0.0035 -0.0404 0.0065 -0.0021 -0.0013 0.0074 -0.0012 0.0015 0.0113 0.0312 100 N3 2pz 0.0035 -0.0038 0.0027 0.0033 0.0083 -0.0069 0.0041 0.0036 -0.0246 -0.0572 101 N3 2pz -0.0100 -0.0122 0.0045 0.0020 0.0110 -0.0042 0.0025 0.0083 -0.0077 -0.0361 102 N45 1s 0.0637 0.0329 -0.0040 0.0018 -0.0068 0.0016 0.0036 -0.0163 -0.0028 -0.0083 103 N45 2px -0.1568 -0.0792 0.0118 -0.0156 0.0179 -0.0061 -0.0113 0.0433 0.0048 0.0163 104 N45 2px -0.2801 -0.0595 0.0118 0.0000 0.0162 -0.0038 -0.0045 0.0445 0.0023 0.0115 105 N45 2py -0.2836 -0.1368 0.0220 -0.0014 0.0300 -0.0032 -0.0161 0.0680 0.0102 0.0325 106 N45 2py -0.2440 -0.1078 0.0117 -0.0140 0.0239 -0.0124 -0.0166 0.0698 0.0085 0.0353 107 N45 2pz 0.2370 0.1115 -0.0027 0.0096 -0.0261 0.0116 0.0127 -0.0549 -0.0077 -0.0231 108 N45 2pz 0.2773 0.1458 -0.0517 -0.0005 -0.0550 -0.0083 0.0172 -0.1009 -0.0159 -0.0381 109 N6 1s -0.0762 0.0105 -0.0030 -0.0051 -0.0120 0.0008 -0.0035 0.0049 -0.0022 0.0021 110 N6 2px -0.3809 0.0471 -0.0175 -0.0226 -0.0600 0.0036 -0.0156 0.0222 -0.0081 0.0174 111 N6 2px -0.4415 0.0236 -0.0123 -0.0336 -0.0622 0.0055 -0.0172 0.0195 -0.0063 0.0270 112 N6 2pz -0.2770 0.0323 -0.0048 -0.0234 -0.0426 0.0033 -0.0131 0.0148 -0.0042 0.0187 113 N6 2pz -0.3116 0.0498 -0.0226 -0.0175 -0.0553 -0.0007 -0.0076 0.0123 -0.0059 0.0150 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.9981 0.9981 0.9981 0.0218 0.0209 0.0177 0.0174 0.0161 0.0151 0.0134 1 FE1 1s 0.0377 0.0015 0.0062 0.0643 0.0860 -0.0346 -0.0309 0.0055 -0.0569 -0.0189 2 FE1 1s 0.0816 0.0111 0.0105 0.1767 0.2367 -0.0998 -0.0927 0.0125 -0.1657 -0.0514 3 FE1 1s 0.0834 -0.0147 0.0178 0.0377 0.0448 0.0019 0.0091 0.0150 -0.0107 -0.0212 4 FE1 1s -0.2683 -0.1189 0.0338 -0.4516 -0.5093 0.1227 0.1681 -0.1418 0.4039 0.2080 5 FE1 1s -0.2517 -0.0313 0.0109 0.9818 0.3569 0.0217 -0.6846 -0.1484 -0.0452 -0.0066 6 FE1 1s -0.0780 -0.0983 0.0384 0.0260 0.0216 -0.0089 -0.0253 -0.0174 0.0431 0.0117 7 FE1 2px -0.0067 0.0013 -0.0049 0.0082 0.0038 0.0086 0.0035 0.0102 0.0092 -0.0145 8 FE1 2px -0.0480 0.0089 -0.0352 0.0663 0.0308 0.0721 0.0290 0.0842 0.0774 -0.1248 9 FE1 2px -0.0258 0.0328 -0.0131 -0.0135 -0.0025 -0.0172 -0.0091 -0.0347 -0.0255 0.0532 10 FE1 2px 0.0979 0.0099 0.0462 -0.1833 -0.0851 -0.1629 -0.0479 -0.1386 -0.1118 0.2045 11 FE1 2px 0.3216 -0.0422 0.0217 -0.0123 -0.0339 0.0225 0.0229 0.0428 -0.0463 -0.0098 12 FE1 2pz -0.0005 -0.0019 0.0042 -0.0036 -0.0147 0.0128 0.0004 0.0028 -0.0103 -0.0034 13 FE1 2pz -0.0035 -0.0132 0.0304 -0.0298 -0.1197 0.1049 0.0039 0.0233 -0.0838 -0.0285 14 FE1 2pz -0.0156 -0.0404 0.0205 -0.0057 0.0184 -0.0409 -0.0039 -0.0134 0.0632 0.0270 15 FE1 2pz 0.1554 0.1871 -0.1434 0.1233 0.1987 -0.0620 0.0305 -0.0047 -0.0591 -0.0715 16 FE1 2pz -0.0360 0.1496 -0.0825 -0.1781 -0.0490 0.0116 0.1508 0.0278 -0.0554 -0.0322 17 FE1 3d0 -0.0970 0.0345 0.0266 -0.0342 0.0638 -0.1287 0.0370 -0.0062 0.1947 0.0240 18 FE1 3d0 -0.0359 0.0004 0.0155 0.0234 -0.0317 0.0829 -0.0376 -0.0006 -0.1448 -0.0043 19 FE1 3d0 -0.0008 -0.0023 0.0403 -0.1647 -0.0852 0.0302 0.0876 0.0707 -0.0716 0.0151 20 FE1 3d1+ 0.0071 0.3034 0.6162 0.0163 0.0132 0.0104 0.0831 -0.2599 0.0389 -0.1229 21 FE1 3d1+ 0.0174 0.0592 0.2099 -0.0299 -0.0250 -0.0350 -0.1102 0.3480 -0.0677 0.2172 22 FE1 3d1+ 0.0304 -0.2526 0.0267 0.0955 0.0397 0.0825 -0.0068 0.0779 0.0473 -0.0568 23 FE1 3d2+ 0.0848 -0.2663 -0.4887 0.0566 0.0026 0.0118 0.1098 -0.2543 0.0451 -0.2524 24 FE1 3d2+ 0.0111 -0.0493 -0.1613 -0.0522 -0.0014 -0.0052 -0.1380 0.3625 -0.0617 0.3600 25 FE1 3d2+ -0.0124 0.0386 0.0212 -0.0288 -0.0217 -0.0351 -0.0293 0.0204 -0.0212 0.0767 26 FE1 4f0 0.0010 -0.0001 0.0014 -0.0008 0.0033 -0.0047 0.0013 0.0010 0.0091 0.0019 27 FE1 4f1+ 0.0004 -0.0001 -0.0004 0.0027 -0.0008 0.0001 0.0028 -0.0037 -0.0007 0.0009 28 FE1 4f2+ 0.0005 -0.0002 -0.0022 -0.0003 0.0002 -0.0034 0.0011 -0.0054 -0.0023 0.0014 29 FE1 4f3+ 0.0007 0.0006 0.0015 -0.0018 0.0027 -0.0037 0.0017 -0.0021 -0.0001 0.0016 30 FE2 1s 0.0186 0.0072 -0.0019 -0.0641 0.0501 -0.0624 0.0892 0.0258 0.0282 -0.0223 31 FE2 1s 0.0402 0.0188 -0.0060 -0.1787 0.1355 -0.1729 0.2610 0.0767 0.0732 -0.0728 32 FE2 1s 0.0403 0.0044 0.0031 -0.0322 0.0356 -0.0346 -0.0031 -0.0041 0.0400 0.0238 33 FE2 1s -0.2307 -0.0786 -0.0101 0.4733 -0.2542 0.3955 -0.4450 -0.2155 -0.2565 0.0699 34 FE2 1s -0.2632 -0.1448 0.0412 -0.9801 -0.1720 -0.1186 0.7234 0.2131 0.1009 -0.0567 35 FE2 1s -0.0854 0.0235 -0.0257 -0.0058 0.0122 -0.0016 0.0022 -0.0138 -0.0025 0.0012 36 FE2 2px -0.0024 -0.0008 0.0004 -0.0105 0.0030 -0.0017 -0.0111 0.0040 -0.0009 0.0096 37 FE2 2px -0.0171 -0.0059 0.0026 -0.0870 0.0250 -0.0136 -0.0931 0.0320 -0.0081 0.0819 38 FE2 2px -0.0049 0.0024 -0.0010 0.0151 -0.0030 0.0093 0.0328 -0.0133 0.0076 -0.0346 39 FE2 2px 0.0116 -0.0571 -0.0090 0.2104 -0.0372 0.0419 0.1150 -0.0736 0.0001 -0.1878 40 FE2 2px 0.0519 0.0652 -0.0216 -0.0039 -0.0197 0.0074 0.0311 0.0123 -0.0213 0.0355 41 FE2 2pz 0.0031 0.0012 -0.0006 -0.0017 0.0120 -0.0107 0.0059 0.0005 0.0045 -0.0016 42 FE2 2pz 0.0224 0.0085 -0.0041 -0.0155 0.0984 -0.0893 0.0504 0.0047 0.0378 -0.0149 43 FE2 2pz 0.0217 0.0047 -0.0004 -0.0087 -0.0180 0.0175 -0.0008 -0.0003 -0.0043 0.0120 44 FE2 2pz -0.1402 -0.0013 -0.0399 0.1110 -0.1565 0.2134 -0.0442 0.0196 -0.2351 -0.0528 45 FE2 2pz -0.1541 -0.0483 -0.0067 -0.1410 -0.0153 -0.0248 0.0888 0.0058 0.0425 0.0100 46 FE2 3d0 0.0130 0.0060 -0.0098 0.1441 0.1733 -0.2231 -0.2110 -0.0811 0.3512 0.1332 47 FE2 3d0 0.0038 0.0122 -0.0094 -0.1611 -0.1897 0.3081 0.2758 0.1126 -0.5568 -0.2402 48 FE2 3d0 -0.0375 0.0499 -0.0441 0.0719 0.0093 0.0578 -0.0179 0.0278 -0.1395 -0.0178 49 FE2 3d1+ -0.0042 0.0101 0.0036 0.3107 -0.1313 -0.0084 0.3304 0.3128 0.0811 0.3784 50 FE2 3d1+ 0.0084 0.0011 -0.0011 0.0573 -0.0279 -0.0086 0.1107 -0.3648 -0.0677 0.1838 51 FE2 3d1+ 0.0521 -0.0800 0.0032 0.1018 -0.0106 0.0312 0.0457 -0.0428 0.0058 -0.0815 52 FE2 3d2+ 0.0623 0.0077 -0.0102 0.1944 -0.0919 -0.0446 0.2928 -0.3042 -0.0390 0.4349 53 FE2 3d2+ 0.0267 -0.0036 -0.0035 0.0806 -0.0323 0.0328 0.0123 0.4888 0.0880 -0.1044 54 FE2 3d2+ -0.0078 0.1191 -0.0254 0.0410 -0.0210 -0.0067 0.0318 0.0222 -0.0194 0.0063 55 FE2 4f0 -0.0005 -0.0002 0.0002 -0.0012 -0.0057 0.0031 0.0005 -0.0012 -0.0005 0.0008 56 FE2 4f1+ 0.0001 0.0001 0.0001 -0.0016 -0.0004 -0.0016 -0.0003 -0.0055 -0.0007 0.0036 57 FE2 4f2+ -0.0004 0.0000 0.0002 -0.0003 0.0002 0.0021 -0.0011 0.0025 0.0007 0.0052 58 FE2 4f3+ 0.0002 0.0001 -0.0001 -0.0003 0.0026 -0.0011 0.0014 -0.0013 -0.0015 0.0002 59 H1 1s -0.0161 -0.0109 -0.0189 -0.0519 0.1964 0.3265 0.0939 -0.0783 -0.0465 0.1385 60 H1 1s 0.0532 -0.0403 -0.0086 -0.0726 0.3159 0.2968 0.0932 -0.0284 0.0105 0.1173 61 H23 1s -0.1254 -0.0390 0.0317 0.0164 0.0310 -0.1475 0.1074 0.1143 -0.4556 -0.0411 62 H23 1s -0.2140 0.0290 -0.0022 0.0480 0.1237 -0.2470 0.0652 0.0736 -0.2788 -0.0453 63 O1 1s -0.0167 -0.0356 -0.0303 0.0215 -0.0982 0.3336 0.0852 -0.1651 -0.0292 0.3307 64 O1 1s 0.0619 0.0153 0.0749 0.0268 -0.0498 -0.1072 -0.0253 0.0614 0.0652 0.0813 65 O1 2px -0.0101 -0.0247 -0.0468 0.1718 -0.7286 -0.4033 -0.0839 -0.0657 -0.0491 -0.0969 66 O1 2px -0.0422 -0.0271 -0.0618 -0.0323 0.1014 0.1141 0.0107 0.0162 -0.0188 -0.0075 67 O1 2px -0.1594 -0.0078 -0.0195 -0.0168 0.0029 0.0409 -0.0344 -0.0020 -0.0007 -0.0442 68 O1 2pz 0.0024 0.0288 0.0660 0.7248 0.0770 0.2207 0.0438 0.0698 0.0273 -0.2578 69 O1 2pz 0.0096 0.0166 0.0734 -0.3300 -0.0438 -0.1339 -0.0492 -0.0468 -0.0312 0.1823 70 O1 2pz -0.0320 0.0582 0.0284 -0.4221 -0.0906 -0.0942 0.1576 0.0240 0.0100 0.0982 71 O1 3d0 0.0020 0.0006 0.0013 0.0080 0.0016 -0.0470 -0.0128 0.0411 0.0318 0.0158 72 O1 3d1+ -0.0009 0.0028 0.0004 0.0116 -0.0003 -0.0059 0.0049 -0.0007 -0.0020 0.0370 73 O1 3d2+ -0.0004 -0.0012 -0.0010 -0.0026 -0.0054 0.0707 0.0272 -0.0173 -0.0288 0.0425 74 O23 1s -0.2149 -0.0355 0.0484 -0.0330 -0.1988 0.1283 -0.1486 0.0710 -0.1886 -0.0464 75 O23 1s 0.6650 0.2622 -0.1465 -0.0269 0.0579 -0.0348 0.0237 -0.0769 0.1007 -0.0400 76 O23 2px 0.1486 -0.0886 -0.0812 0.0464 0.2633 -0.3065 0.1252 0.4124 -0.2328 0.0813 77 O23 2px 0.0678 -0.0550 -0.0756 -0.0011 0.0100 0.0574 -0.0839 -0.0495 0.1384 -0.0301 78 O23 2px 0.2612 0.3335 -0.0976 0.0196 0.0146 -0.0418 -0.0550 0.0182 -0.0241 -0.0358 79 O23 2py -0.1962 -0.0553 0.0144 0.1347 0.3985 -0.6280 0.4171 -0.2017 -0.5776 -0.0209 80 O23 2py -0.1677 -0.0404 -0.0201 0.0000 -0.0010 0.1124 -0.1263 -0.0304 0.2792 -0.0327 81 O23 2py 0.4299 0.1304 -0.0610 -0.0046 0.0244 -0.0417 -0.0260 0.1128 0.0194 -0.0650 82 O23 2pz 0.0757 -0.0628 -0.0251 0.1918 0.1699 -0.0476 -0.7935 -0.2089 -0.4467 0.3099 83 O23 2pz 0.0780 -0.0159 -0.0430 -0.0514 -0.0754 0.0344 0.4504 0.1360 0.2952 -0.2210 84 O23 2pz -0.0298 -0.3758 0.1755 -0.5117 -0.1368 -0.0311 0.4255 0.1229 0.2081 -0.0618 85 O23 3d2- -0.0030 0.0019 0.0038 -0.0103 -0.0461 0.0223 0.0078 -0.0068 -0.1147 -0.0374 86 O23 3d1- -0.0021 0.0051 0.0003 -0.0040 -0.0105 0.0012 0.0252 0.0024 -0.0090 0.0288 87 O23 3d0 -0.0021 -0.0010 -0.0007 0.0053 0.0309 -0.0206 -0.0171 -0.0551 0.0934 0.0121 88 O23 3d1+ 0.0009 0.0030 0.0010 -0.0074 -0.0068 -0.0019 0.0178 0.0096 0.0065 -0.0132 89 O23 3d2+ 0.0036 0.0007 -0.0016 0.0126 0.0160 -0.0273 0.0215 -0.0878 0.0572 0.0077 90 N12 1s 0.0253 0.0013 -0.0086 0.0323 0.0202 0.0041 -0.0150 0.0194 -0.0442 -0.0233 91 N12 2px -0.0137 0.0285 0.0207 -0.0840 -0.0581 -0.0133 0.0202 -0.0090 0.0670 0.0785 92 N12 2px -0.0531 0.1501 -0.0015 -0.0645 -0.0389 -0.0037 0.0377 -0.0043 0.0064 -0.0187 93 N12 2py -0.0843 0.0295 0.0376 -0.1177 -0.0867 -0.0092 0.0652 -0.0812 0.1536 0.0614 94 N12 2py -0.0732 0.0456 0.0594 -0.1280 -0.0779 -0.0217 0.0370 0.0066 0.0085 0.0514 95 N12 2pz -0.0602 0.0295 0.0280 -0.0923 -0.0685 -0.0025 0.0407 -0.0389 0.1056 0.0712 96 N12 2pz -0.0852 -0.0014 0.0747 -0.1102 -0.0698 -0.0500 0.0298 -0.0646 0.0968 0.0513 97 N3 1s -0.0091 0.1089 -0.0465 0.0039 0.0023 -0.0021 -0.0086 -0.0016 -0.0267 0.0018 98 N3 2px -0.0678 0.2676 -0.1244 0.0115 0.0132 -0.0064 -0.0144 -0.0212 -0.0465 -0.0028 99 N3 2px -0.0686 0.2129 -0.0612 0.0249 0.0160 -0.0286 -0.0402 -0.0050 -0.0256 0.0081 100 N3 2pz 0.1334 -0.5468 0.2244 -0.0213 -0.0237 0.0225 0.0394 0.0165 0.1007 -0.0115 101 N3 2pz 0.0734 -0.5503 0.1820 -0.0081 -0.0049 0.0364 0.0313 0.0136 0.1272 -0.0116 102 N45 1s 0.0091 0.0068 -0.0007 -0.0223 0.0010 -0.0177 0.0424 0.0185 0.0065 0.0163 103 N45 2px -0.0059 -0.0053 -0.0025 0.0608 -0.0087 0.0433 -0.0901 -0.0079 -0.0088 -0.0503 104 N45 2px 0.0021 -0.0336 -0.0026 0.0240 0.0133 0.0209 -0.0672 -0.0299 -0.0110 -0.0278 105 N45 2py -0.0306 -0.0170 -0.0005 0.0813 -0.0087 0.0642 -0.1632 -0.0906 -0.0292 -0.0493 106 N45 2py -0.0459 0.0204 -0.0119 0.0870 -0.0031 0.0340 -0.0737 -0.0177 -0.0289 -0.0224 107 N45 2pz 0.0115 0.0079 0.0021 -0.0508 0.0174 -0.0705 0.1112 0.0335 0.0549 0.0661 108 N45 2pz 0.0192 0.0309 -0.0003 -0.1608 0.0094 -0.0465 0.1382 0.0861 -0.0149 0.0338 109 N6 1s 0.0124 0.0028 -0.0014 -0.0173 0.0051 -0.0049 0.0116 0.0012 0.0016 -0.0337 110 N6 2px 0.0443 0.0097 -0.0057 -0.0761 0.0259 -0.0226 0.0515 -0.0020 0.0040 -0.1425 111 N6 2px 0.0395 0.0035 -0.0016 -0.0539 0.0109 -0.0170 0.0283 0.0147 0.0162 -0.0516 112 N6 2pz 0.0143 -0.0001 -0.0019 -0.0473 0.0258 -0.0250 0.0169 0.0092 0.0264 -0.0955 113 N6 2pz 0.0206 -0.0146 -0.0008 -0.0483 0.0148 -0.0127 0.0525 0.0026 0.0004 -0.0618 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0120 0.0104 0.0089 0.0084 0.0081 0.0060 0.0054 0.0051 0.0049 0.0048 1 FE1 1s -0.0091 0.0690 -0.0174 -0.0193 0.1123 -0.0417 -0.1101 -0.1039 -0.0236 -0.0130 2 FE1 1s -0.0218 0.2056 -0.0726 -0.0673 0.3633 -0.1431 -0.3896 -0.3661 -0.0983 -0.0637 3 FE1 1s -0.0219 0.0115 0.0714 0.0375 -0.0664 0.0516 0.1490 0.1365 0.0914 0.0944 4 FE1 1s 0.1317 -0.5797 0.1575 0.0242 -0.9732 0.1784 1.0308 0.8434 -0.0695 -0.3097 5 FE1 1s -0.4537 0.2246 0.0635 0.8968 1.1936 0.5334 0.8986 0.7243 -1.3177 -1.0117 6 FE1 1s -0.0347 0.0195 0.0531 0.0167 0.0539 0.0249 0.1245 0.0977 -0.1295 -0.1150 7 FE1 2px -0.0205 0.0157 -0.0167 0.0174 -0.0068 0.0081 -0.0250 0.0497 -0.0132 0.0430 8 FE1 2px -0.1769 0.1370 -0.1502 0.1571 -0.0606 0.0793 -0.2376 0.4838 -0.1323 0.4240 9 FE1 2px 0.0789 -0.0850 0.1047 -0.1171 0.0321 -0.0693 0.2177 -0.4572 0.1229 -0.4033 10 FE1 2px 0.4237 -0.0871 0.1647 -0.1376 -0.0090 0.0302 0.3051 -0.6010 0.0429 -0.3598 11 FE1 2px 0.0636 -0.0770 -0.0258 0.1096 -0.0786 0.2663 0.0605 -0.0738 0.0601 0.0635 12 FE1 2pz -0.0045 0.0028 -0.0220 0.0262 0.0425 -0.0030 0.0270 0.0153 -0.0278 -0.0266 13 FE1 2pz -0.0384 0.0244 -0.1957 0.2336 0.3803 -0.0281 0.2526 0.1487 -0.2734 -0.2579 14 FE1 2pz 0.0235 -0.0330 0.1195 -0.1623 -0.2728 0.0290 -0.2318 -0.1391 0.2302 0.2167 15 FE1 2pz 0.1134 0.1370 0.3105 -0.3857 -0.4135 -0.2361 -0.7163 -0.6703 0.6544 0.4910 16 FE1 2pz 0.1086 0.0179 -0.0914 -0.2830 -0.1622 -0.1753 -0.2794 -0.2714 0.3542 0.3329 17 FE1 3d0 -0.0243 -0.0146 0.0783 0.2744 0.2209 -0.0869 0.0974 -0.0926 0.3046 0.2408 18 FE1 3d0 0.0265 -0.0275 -0.1620 -0.3867 -0.3507 0.1840 -0.1750 0.2138 -0.6746 -0.5436 19 FE1 3d0 0.0026 -0.0707 -0.0991 -0.0260 -0.0640 -0.0050 0.2056 0.1895 -0.1461 -0.1440 20 FE1 3d1+ 0.2484 0.0767 0.0200 -0.0622 0.1470 0.3720 -0.0560 0.0929 -0.0293 0.1469 21 FE1 3d1+ -0.4035 -0.1667 -0.0133 0.0841 -0.2681 -0.8030 0.0911 -0.1603 0.0715 -0.3278 22 FE1 3d1+ -0.1551 -0.0279 0.0041 -0.0316 0.0213 0.1312 -0.0585 0.2333 -0.0339 0.1827 23 FE1 3d2+ 0.2551 0.1248 -0.1028 0.1237 -0.1250 -0.2378 -0.0127 0.0204 0.1089 -0.1626 24 FE1 3d2+ -0.4336 -0.2172 0.1785 -0.2152 0.2217 0.4845 0.0699 -0.1057 -0.2902 0.3874 25 FE1 3d2+ 0.0477 -0.0532 0.0468 -0.0281 0.0342 -0.0704 0.0356 -0.0681 -0.0132 -0.0780 26 FE1 4f0 -0.0026 -0.0062 -0.0071 0.0084 -0.0047 0.0089 -0.0003 0.0223 -0.0302 -0.0229 27 FE1 4f1+ -0.0071 -0.0057 0.0015 -0.0007 0.0068 0.0054 0.0109 -0.0157 0.0057 -0.0173 28 FE1 4f2+ 0.0032 -0.0057 0.0078 -0.0066 -0.0060 -0.0119 0.0085 -0.0397 -0.0127 0.0065 29 FE1 4f3+ 0.0056 -0.0033 0.0080 -0.0039 -0.0073 -0.0028 -0.0129 -0.0295 -0.0017 -0.0098 30 FE2 1s -0.0228 0.0096 -0.0864 -0.0909 0.0311 -0.0121 0.1507 0.0666 0.0210 -0.0084 31 FE2 1s -0.0706 0.0326 -0.2784 -0.2932 0.1133 -0.0471 0.5425 0.2313 0.0912 -0.0214 32 FE2 1s 0.0080 -0.0148 0.0455 0.0492 -0.0677 0.0374 -0.2406 -0.0654 -0.0975 -0.0230 33 FE2 1s 0.1520 0.0656 0.8768 0.5821 -0.1779 -0.0419 -1.1602 -0.6859 0.0322 0.2249 34 FE2 1s 0.3388 0.0708 -0.3939 -1.3167 -0.5494 -0.7246 -0.8242 -0.8472 1.2890 1.0565 35 FE2 1s 0.0280 0.0307 0.0422 -0.0977 -0.0273 -0.0891 -0.0941 -0.1029 0.0862 0.0757 36 FE2 2px 0.0097 0.0354 -0.0152 0.0175 -0.0214 0.0241 0.0297 -0.0473 -0.0155 0.0096 37 FE2 2px 0.0838 0.3132 -0.1361 0.1583 -0.1958 0.2284 0.2861 -0.4615 -0.1537 0.0967 38 FE2 2px -0.0318 -0.1829 0.0927 -0.1158 0.1430 -0.2097 -0.2720 0.4443 0.1435 -0.0926 39 FE2 2px -0.3208 -0.4442 0.1343 -0.1873 0.2631 -0.2228 -0.3232 0.5859 0.1602 0.0940 40 FE2 2px -0.0211 -0.0238 -0.0016 0.0248 0.0166 -0.0362 -0.1195 0.1277 0.0640 -0.0016 41 FE2 2pz -0.0039 0.0089 0.0505 0.0296 -0.0010 0.0066 0.0222 0.0281 -0.0290 -0.0302 42 FE2 2pz -0.0337 0.0779 0.4507 0.2664 -0.0100 0.0645 0.2111 0.2745 -0.2900 -0.3028 43 FE2 2pz 0.0151 -0.0571 -0.3360 -0.1997 -0.0040 -0.0446 -0.2110 -0.2502 0.2440 0.2725 44 FE2 2pz 0.1372 0.0313 -0.2851 -0.3525 0.0030 -0.2379 -0.6740 -0.7282 0.7198 0.6105 45 FE2 2pz 0.0929 0.0280 0.0347 -0.3343 -0.1662 -0.2248 -0.2286 -0.2603 0.3339 0.2524 46 FE2 3d0 0.0535 -0.1979 -0.2065 0.0665 -0.0278 0.0631 -0.0458 0.0442 -0.1599 -0.1365 47 FE2 3d0 -0.0928 0.3706 0.4466 -0.1099 0.0775 -0.1695 0.1132 -0.1510 0.4989 0.4185 48 FE2 3d0 0.0322 0.0618 -0.0629 -0.0203 0.0783 0.0085 -0.2596 -0.1987 0.0877 0.0412 49 FE2 3d1+ 0.3445 0.1879 -0.0147 -0.0012 0.0032 -0.1329 -0.0070 0.1058 -0.1229 0.1305 50 FE2 3d1+ -0.4226 0.0802 -0.0514 0.0371 -0.0597 0.1172 -0.0221 -0.0650 0.1830 -0.1562 51 FE2 3d1+ -0.1229 -0.1135 0.0400 -0.0383 0.0605 0.0227 -0.0583 0.1795 0.0334 0.1128 52 FE2 3d2+ -0.2552 0.1971 -0.0800 0.0466 -0.0773 -0.0278 -0.0066 0.0438 -0.0033 0.0226 53 FE2 3d2+ 0.5672 -0.0524 0.1017 -0.0705 0.1207 -0.0909 -0.0079 0.0363 -0.1134 0.1013 54 FE2 3d2+ -0.0072 -0.1033 0.0113 -0.0127 0.0366 -0.1349 -0.0113 -0.0086 0.0212 -0.0866 55 FE2 4f0 -0.0012 -0.0020 -0.0083 -0.0058 -0.0062 0.0086 0.0072 0.0235 -0.0538 -0.0482 56 FE2 4f1+ 0.0101 0.0022 0.0007 -0.0038 0.0081 0.0032 -0.0101 0.0165 0.0015 -0.0037 57 FE2 4f2+ -0.0009 0.0036 -0.0011 0.0024 -0.0020 0.0023 -0.0091 0.0010 0.0162 -0.0157 58 FE2 4f3+ -0.0018 -0.0009 0.0027 -0.0024 -0.0048 0.0023 0.0074 0.0157 -0.0119 -0.0128 59 H1 1s 0.0696 -0.0999 -0.0520 0.0095 0.0348 0.0226 -0.0208 0.0209 0.0115 -0.0859 60 H1 1s 0.0424 -0.0499 -0.0178 -0.0170 0.0499 0.0168 -0.0038 0.0113 0.0290 -0.0350 61 H23 1s 0.0777 -0.2694 -0.2332 0.2882 -0.1857 0.1421 -0.0304 0.0351 -0.0171 0.0751 62 H23 1s 0.0151 -0.0588 -0.1188 0.0527 0.0198 -0.1212 0.0557 -0.0480 -0.0602 -0.0273 63 O1 1s 0.2169 -0.5124 0.0368 0.0090 0.3452 0.0845 0.0203 -0.0734 0.1642 -0.0536 64 O1 1s 0.0431 -0.1042 -0.0102 0.0766 0.1071 -0.0304 0.0286 -0.0479 0.1065 -0.0286 65 O1 2px -0.0077 -0.0366 0.0283 -0.1141 0.1426 0.1346 -0.0192 0.0051 0.0370 -0.0680 66 O1 2px -0.0108 0.0589 0.0164 0.0791 -0.1225 0.0321 0.0084 -0.0080 -0.0628 0.2037 67 O1 2px -0.0244 0.0916 -0.0100 0.0403 -0.1300 -0.0393 0.0103 0.0003 -0.1112 0.0904 68 O1 2pz -0.1843 -0.1042 0.0064 -0.0768 -0.1387 0.0354 0.2914 -0.1557 0.1560 -0.0033 69 O1 2pz 0.1331 0.0794 -0.0255 0.1145 0.1347 -0.2419 -0.5762 0.2447 -0.1622 -0.0542 70 O1 2pz 0.0205 -0.0186 -0.0724 -0.0928 -0.0487 -0.3930 -0.5523 0.2680 0.1126 0.0907 71 O1 3d0 0.0061 -0.0491 0.0681 0.0081 0.0107 -0.0164 0.0105 -0.0163 0.0339 0.0766 72 O1 3d1+ 0.0003 0.0140 -0.0211 -0.0060 -0.0090 -0.1909 -0.4130 0.0879 0.0628 0.0314 73 O1 3d2+ 0.0232 -0.0170 -0.0262 -0.0245 0.0222 0.0886 -0.0432 0.0471 0.0103 -0.1085 74 O23 1s 0.0341 -0.2385 -0.5340 0.7186 -0.3326 0.0499 0.0220 0.0224 0.0962 0.3069 75 O23 1s 0.0046 -0.1885 -0.1510 0.3775 -0.1755 0.1836 -0.0250 0.0206 0.1379 0.2851 76 O23 2px 0.0285 -0.0308 -0.0307 0.1360 -0.0529 0.5413 -0.2145 0.1775 0.6727 -0.4845 77 O23 2px -0.0230 0.0621 0.0230 -0.1560 0.1087 -0.5193 0.2558 -0.2036 -0.8455 0.6301 78 O23 2px -0.0208 -0.0628 -0.1884 0.2107 -0.1398 -0.1922 0.1027 -0.0796 -0.2304 0.1365 79 O23 2py 0.1514 -0.4303 0.0786 0.1277 -0.0631 -0.0013 0.0548 -0.0572 -0.2451 0.2789 80 O23 2py -0.1154 0.3228 -0.1069 -0.1196 0.1448 0.1077 -0.0438 0.0561 0.2328 -0.2469 81 O23 2py -0.0449 -0.0109 -0.1918 0.1827 -0.0655 0.2392 -0.0365 0.0820 0.1838 0.0469 82 O23 2pz 0.2839 0.2292 0.0203 -0.2839 -0.0026 -0.1180 0.2891 0.4387 0.3164 0.3203 83 O23 2pz -0.1943 -0.2108 -0.0210 0.3313 0.0234 0.3468 -0.5883 -0.8858 -0.5472 -0.4209 84 O23 2pz 0.1417 0.0165 0.0622 -0.3381 -0.3002 0.0912 -0.1823 -0.5228 0.0823 0.2574 85 O23 3d2- 0.0137 -0.0790 -0.1186 0.1070 -0.0997 0.0566 -0.0448 0.0262 0.0494 -0.0582 86 O23 3d1- -0.0809 -0.0144 0.0055 0.0370 0.0206 -0.1146 0.2555 0.5001 0.0489 -0.0239 87 O23 3d0 -0.0070 0.0373 0.0335 0.0734 -0.0157 -0.0011 0.0062 0.0006 0.1115 0.0566 88 O23 3d1+ 0.1036 0.0355 0.0008 0.0320 -0.0049 -0.0751 0.1926 0.2012 0.0697 -0.1183 89 O23 3d2+ -0.0049 0.0350 0.0818 -0.0870 0.0862 0.0369 -0.0249 0.0133 0.1989 -0.1893 90 N12 1s -0.0292 0.0500 -0.0602 0.0413 0.1228 -0.0193 -0.0172 -0.0044 -0.0328 -0.0488 91 N12 2px 0.0396 -0.1307 0.0997 -0.0480 -0.2345 0.0029 0.0446 -0.0069 0.0769 0.0640 92 N12 2px 0.0165 0.0202 -0.0495 0.0327 -0.1171 -0.1964 0.0110 -0.0793 0.0417 -0.1647 93 N12 2py 0.1196 -0.1652 0.1643 -0.0932 -0.4046 0.0008 0.0742 0.0076 0.1359 0.1136 94 N12 2py 0.0604 -0.0537 0.0194 -0.0653 -0.0897 -0.3090 -0.0091 -0.0648 0.0585 -0.2548 95 N12 2pz 0.0713 -0.1537 0.1399 -0.1245 -0.3814 0.0250 0.0491 0.0169 0.0620 0.0632 96 N12 2pz 0.0612 -0.0246 0.0269 -0.0045 -0.0729 -0.2401 -0.0465 -0.1264 0.0544 -0.2099 97 N3 1s 0.0114 -0.0037 -0.0116 0.0078 0.0202 -0.0139 0.0120 -0.0123 -0.0075 -0.0196 98 N3 2px 0.0389 0.0086 -0.0088 -0.0185 0.0233 -0.0265 0.0138 -0.0230 -0.0304 -0.0419 99 N3 2px 0.0146 0.0143 -0.0235 0.0549 0.0424 -0.1396 -0.0033 -0.0416 -0.0144 -0.1131 100 N3 2pz -0.0483 -0.0103 0.0206 -0.0038 -0.0766 0.1443 -0.0503 0.0860 0.0214 0.1163 101 N3 2pz -0.0500 -0.0009 0.0617 -0.0647 -0.0010 0.2169 -0.0448 0.0934 -0.0109 0.1960 102 N45 1s 0.0076 0.0295 -0.1174 -0.0654 0.0061 0.0042 0.0343 -0.0266 0.0306 0.0083 103 N45 2px 0.0160 -0.0893 0.2175 0.1232 0.0001 -0.0128 -0.0717 0.0544 -0.0638 -0.0064 104 N45 2px -0.0224 0.0339 0.0063 0.0549 -0.0066 0.0483 -0.0102 0.0486 -0.0612 0.0062 105 N45 2py -0.0475 -0.1104 0.3558 0.2242 -0.0185 -0.0164 -0.1252 0.0818 -0.0990 -0.0315 106 N45 2py -0.0212 -0.0449 0.0830 0.0339 0.0439 -0.0082 0.0125 -0.0051 -0.0632 -0.1187 107 N45 2pz 0.0107 0.0711 -0.3370 -0.1861 0.0087 0.0204 0.0999 -0.0675 0.0588 -0.0008 108 N45 2pz 0.0524 0.0806 -0.0971 -0.0515 -0.0122 0.0048 -0.1161 -0.0817 0.0229 0.0024 109 N6 1s -0.0180 -0.0405 -0.0396 -0.0520 0.0244 -0.0243 0.0002 0.0166 0.0070 0.0191 110 N6 2px -0.0846 -0.1574 -0.1324 -0.1997 0.0902 -0.1000 0.0074 0.0752 0.0270 0.0753 111 N6 2px -0.0219 -0.0564 -0.0412 -0.0282 -0.0224 -0.0010 -0.0009 -0.0054 0.0690 0.0307 112 N6 2pz -0.0351 -0.1182 -0.1132 -0.1528 0.0727 -0.0755 0.0048 0.0575 0.0024 0.0383 113 N6 2pz -0.0232 -0.0351 -0.0358 -0.0460 0.0170 0.0106 -0.0580 0.0167 0.0240 0.0237 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0037 0.0035 0.0033 0.0032 0.0031 0.0030 0.0029 0.0028 0.0028 1 FE1 1s -0.0553 0.0086 0.0870 -0.1026 0.0411 -0.0627 0.0181 -0.0336 0.0157 0.0205 2 FE1 1s -0.2160 0.0323 0.3433 -0.3944 0.1589 -0.2379 0.0733 -0.1396 0.0791 0.0875 3 FE1 1s 0.1451 -0.0187 -0.2312 0.2288 -0.0925 0.1169 -0.0600 0.1161 -0.1191 -0.0776 4 FE1 1s 0.4564 0.0765 -0.9606 0.6817 -0.4869 0.7298 0.3219 -0.0068 0.4880 0.3145 5 FE1 1s -0.4501 0.1557 0.3104 -0.6420 0.4921 -1.7747 0.3834 -0.2130 0.3614 -0.4132 6 FE1 1s -0.0189 0.0124 -0.0305 0.0187 -0.0029 -0.0091 0.0173 0.0099 0.0446 -0.0337 7 FE1 2px -0.0276 -0.0269 -0.0123 0.0081 -0.0060 0.0056 0.0055 0.0222 0.0022 0.0052 8 FE1 2px -0.2760 -0.2735 -0.1336 0.0809 -0.0630 0.0616 0.0554 0.2453 0.0251 0.0604 9 FE1 2px 0.3156 0.3049 0.1492 -0.0887 0.0684 -0.0671 -0.0806 -0.3033 -0.0247 -0.0672 10 FE1 2px -0.1564 0.1883 -0.2191 0.1576 -0.0545 0.1968 -0.0530 0.3541 0.0732 0.1289 11 FE1 2px 0.0097 0.0167 0.1345 -0.1222 -0.0102 -0.0766 0.0449 -0.0100 -0.0077 -0.0260 12 FE1 2pz 0.0024 0.0054 -0.0106 -0.0444 0.0141 -0.0061 0.0232 -0.0001 -0.0205 -0.0082 13 FE1 2pz 0.0153 0.0525 -0.1023 -0.4685 0.1495 -0.0694 0.2460 -0.0007 -0.2191 -0.0860 14 FE1 2pz -0.0326 -0.0578 0.1408 0.5383 -0.1681 0.0747 -0.2969 -0.0049 0.2799 0.1015 15 FE1 2pz 0.1077 0.0010 -0.1265 0.2587 -0.0849 0.3018 -0.1174 0.1189 -0.4325 0.2253 16 FE1 2pz 0.1199 -0.0229 -0.0545 -0.0881 -0.0097 0.3290 -0.0238 0.0319 -0.1717 -0.0212 17 FE1 3d0 0.0918 -0.0088 -0.0331 0.0504 -0.0221 -0.0721 -0.0510 0.0350 -0.0170 -0.1426 18 FE1 3d0 -0.1909 0.0237 0.0642 -0.1153 0.0525 0.1716 0.1339 -0.0850 0.0721 0.3051 19 FE1 3d0 0.0169 -0.0734 0.0922 -0.0106 -0.0353 0.0600 -0.1042 0.0295 0.0462 -0.1577 20 FE1 3d1+ -0.0161 0.0524 -0.0233 0.0091 -0.0035 0.0105 -0.0318 -0.0241 0.0103 0.0184 21 FE1 3d1+ 0.0597 -0.2082 0.0704 0.0762 -0.0284 0.0272 0.1309 0.0515 -0.0339 -0.0301 22 FE1 3d1+ 0.1579 0.0130 -0.0087 -0.0407 -0.0326 -0.0229 -0.1440 -0.3466 -0.0050 0.0482 23 FE1 3d2+ -0.0383 0.0449 -0.0088 -0.0049 0.0261 -0.0037 -0.0194 -0.0827 -0.0037 0.0115 24 FE1 3d2+ 0.0936 -0.0884 0.0234 -0.0555 -0.0551 -0.0219 0.0272 0.2414 0.0115 -0.0506 25 FE1 3d2+ -0.0800 0.0374 -0.1151 0.0171 0.0444 0.0161 -0.0799 -0.2721 -0.0225 0.0137 26 FE1 4f0 -0.0083 -0.0074 0.0147 0.0039 0.0060 0.0188 -0.0043 -0.0188 0.0074 0.0281 27 FE1 4f1+ 0.0397 -0.0470 0.0319 0.0094 0.0032 -0.0039 0.0289 0.0162 -0.0083 -0.0209 28 FE1 4f2+ -0.0056 0.0073 -0.0340 -0.0238 -0.0103 -0.0045 0.0027 0.0918 -0.0128 -0.0431 29 FE1 4f3+ 0.0077 0.0237 -0.0407 -0.0163 -0.0093 0.0215 0.0344 0.0254 -0.0070 0.0576 30 FE2 1s -0.0592 -0.0253 0.0916 -0.0415 0.0449 0.1291 -0.0329 -0.0090 -0.0092 0.0411 31 FE2 1s -0.2297 -0.1040 0.3648 -0.1603 0.1763 0.5040 -0.1361 -0.0380 -0.0377 0.1808 32 FE2 1s 0.1464 0.0859 -0.2520 0.0945 -0.1098 -0.2973 0.1047 0.0349 0.0289 -0.1908 33 FE2 1s 0.4646 0.1377 -0.9715 0.2084 -0.4120 -1.0638 0.5217 -0.1085 0.1544 0.5381 34 FE2 1s -0.0074 -0.2702 0.4877 0.2477 -0.1301 1.9525 -0.7003 0.2686 -0.6403 -0.0766 35 FE2 1s 0.0124 -0.0081 -0.0212 0.0276 -0.0411 -0.0295 -0.0299 0.0167 -0.0531 0.0269 36 FE2 2px -0.0253 -0.0212 -0.0178 0.0204 0.0223 -0.0028 0.0090 -0.0219 -0.0080 -0.0064 37 FE2 2px -0.2571 -0.2219 -0.1949 0.2152 0.2453 -0.0322 0.0896 -0.2464 -0.0889 -0.0716 38 FE2 2px 0.2962 0.2279 0.2133 -0.2630 -0.2834 0.0416 -0.1247 0.3003 0.1137 0.0912 39 FE2 2px -0.1852 0.2144 -0.0072 -0.1838 -0.5166 -0.0489 -0.0156 -0.3984 -0.1423 -0.1596 40 FE2 2px -0.0318 -0.0519 -0.0470 0.1454 0.3413 -0.0206 0.0479 0.0505 0.0103 0.0106 41 FE2 2pz -0.0113 -0.0034 0.0114 0.0210 -0.0095 -0.0344 -0.0151 -0.0043 0.0003 0.0205 42 FE2 2pz -0.1114 -0.0365 0.1107 0.2239 -0.1027 -0.3791 -0.1597 -0.0496 0.0078 0.2256 43 FE2 2pz 0.1297 0.0524 -0.1500 -0.2758 0.1219 0.4537 0.2131 0.0575 0.0021 -0.2826 44 FE2 2pz 0.0481 -0.0840 0.1904 0.0290 0.1057 0.4168 -0.2392 0.0927 -0.3969 0.0092 45 FE2 2pz -0.0162 -0.0672 0.0513 0.2282 -0.1434 0.1344 -0.1955 0.0669 -0.1384 0.1397 46 FE2 3d0 0.0119 0.0028 -0.0122 0.0195 0.0042 0.0041 -0.0281 0.0193 -0.0319 -0.0665 47 FE2 3d0 -0.0057 -0.0207 0.0132 -0.0482 -0.0243 -0.0357 0.0731 -0.0476 0.0677 0.1685 48 FE2 3d0 0.0163 -0.0022 0.0894 0.0868 0.1947 0.0076 -0.1483 0.1180 -0.2906 -0.1539 49 FE2 3d1+ 0.0733 0.3290 0.1227 0.0385 -0.0466 0.0012 0.0476 -0.0052 -0.0135 -0.0141 50 FE2 3d1+ -0.1589 -0.3326 -0.2618 -0.0499 0.2526 -0.0349 -0.1465 0.0793 0.0629 0.0542 51 FE2 3d1+ -0.1595 0.0057 0.0246 0.0543 -0.0704 -0.0634 0.1418 -0.2914 -0.1235 -0.1299 52 FE2 3d2+ 0.0054 0.2833 0.0573 -0.0156 -0.0306 -0.0054 -0.0193 0.0742 0.0285 0.0309 53 FE2 3d2+ 0.0222 -0.3690 -0.0929 0.0900 0.1581 -0.0045 0.0523 -0.1658 -0.0661 -0.0795 54 FE2 3d2+ -0.0882 -0.0693 -0.1236 -0.0886 0.0581 0.0293 -0.1331 0.2082 0.0868 0.0767 55 FE2 4f0 -0.0119 0.0041 -0.0283 -0.0224 -0.0083 0.0447 0.1485 -0.1017 0.6527 -0.2908 56 FE2 4f1+ 0.0410 -0.0436 0.0293 0.0191 0.0037 0.0040 0.0358 -0.0215 0.0141 -0.0134 57 FE2 4f2+ 0.0054 -0.0146 0.0003 -0.0160 -0.0047 -0.0013 -0.0180 0.0261 0.0074 0.0258 58 FE2 4f3+ -0.0004 0.0046 -0.0403 -0.0358 -0.0024 0.0540 0.1544 -0.0912 0.5673 -0.2464 59 H1 1s 0.2556 -0.0847 0.0277 0.0806 -0.0089 -0.0382 -0.0146 0.0176 -0.0325 -0.0890 60 H1 1s 0.0669 -0.0391 0.1532 0.0148 0.0204 -0.0026 0.0081 0.0001 -0.0354 0.0222 61 H23 1s -0.0531 0.0890 -0.1329 0.0811 -0.0380 -0.0734 -0.1013 0.0446 -0.0396 -0.1406 62 H23 1s -0.2401 0.0439 0.0504 -0.0354 0.0052 -0.0221 -0.1107 0.0249 -0.0704 0.0277 63 O1 1s -0.5424 -0.3287 0.0734 0.1542 -0.0488 0.0875 0.2064 -0.0980 0.0479 0.2978 64 O1 1s -0.3628 -0.2954 0.1170 0.1108 -0.0261 0.1175 0.2706 -0.1133 0.0552 0.3580 65 O1 2px 0.0894 -0.1920 0.0557 0.0709 0.0074 0.0002 0.0460 -0.0083 -0.0226 0.0042 66 O1 2px -0.3527 0.2907 -0.2033 -0.1612 0.0337 0.0029 -0.1293 0.0129 0.0927 0.0568 67 O1 2px 0.0955 0.1183 -0.2289 -0.0755 -0.1816 0.0851 0.0751 -0.0078 0.0319 0.0178 68 O1 2pz 0.0029 -0.0991 -0.0324 -0.0148 0.0080 0.0004 -0.0175 0.0272 -0.0013 -0.0176 69 O1 2pz -0.0305 0.0375 0.0256 0.0170 0.0151 -0.0526 0.0325 -0.1445 -0.0415 0.0326 70 O1 2pz -0.0124 -0.1670 -0.0065 0.0001 -0.0514 0.3475 -0.0916 0.1479 0.0339 0.0052 71 O1 3d0 -0.0975 0.2010 -0.5693 -0.4037 0.0603 0.1585 -0.2219 -0.1729 0.1157 0.3540 72 O1 3d1+ -0.0697 -0.2961 -0.0835 -0.0788 0.0745 -0.1009 -0.0262 -0.0859 -0.0181 -0.0425 73 O1 3d2+ 0.6004 -0.1210 -0.2384 -0.0810 0.0809 0.0019 -0.1756 -0.0443 -0.0230 -0.0486 74 O23 1s 0.1652 0.3060 0.5038 -0.2309 0.1459 -0.0052 -0.2915 -0.2086 0.3897 0.8131 75 O23 1s 0.0742 0.3554 0.2804 -0.3459 0.1653 0.0598 -0.1798 -0.2221 0.3660 0.8656 76 O23 2px -0.1196 0.0763 0.0733 0.0585 0.0648 -0.0088 0.1414 -0.0249 0.0269 0.0904 77 O23 2px 0.1611 -0.0937 -0.2098 -0.1229 -0.0522 -0.0152 -0.2820 0.0680 -0.0837 -0.2218 78 O23 2px -0.1227 -0.1244 0.1710 0.0233 -0.1244 0.0330 -0.3028 -0.1056 0.1012 0.2449 79 O23 2py 0.1810 -0.3080 0.0444 0.0058 0.0064 0.0688 0.0636 -0.0359 0.0325 0.0556 80 O23 2py -0.4184 0.5145 -0.2685 -0.0558 -0.0021 -0.1527 -0.1841 0.1240 -0.1326 -0.2266 81 O23 2py -0.2587 0.0852 0.4828 0.0803 -0.0684 -0.1027 -0.1730 -0.0109 -0.0222 0.0553 82 O23 2pz 0.0291 0.0714 -0.0015 0.0580 -0.0211 -0.0168 0.0127 -0.0173 -0.0230 -0.0411 83 O23 2pz -0.0245 0.0017 0.0440 -0.1276 0.0071 -0.0311 -0.0330 0.1269 0.0319 0.1572 84 O23 2pz 0.0896 0.0530 0.0540 0.1254 -0.2531 0.7052 -0.0797 -0.1059 -0.0684 -0.0755 85 O23 3d2- -0.1734 0.3217 -0.4856 0.0697 -0.1386 -0.0716 0.3571 0.1999 -0.3516 -0.5555 86 O23 3d1- -0.0352 -0.2012 -0.1018 0.0844 0.1274 0.0644 0.0160 -0.6532 -0.1883 -0.1671 87 O23 3d0 0.2726 -0.0873 0.0064 -0.1324 0.0228 0.2076 1.0822 -0.0086 -0.0783 0.5082 88 O23 3d1+ -0.0543 -0.2820 -0.0944 -0.2601 -0.0585 -0.0367 -0.0858 0.9997 0.2097 0.0943 89 O23 3d2+ -0.0940 0.0406 0.1328 -0.0809 0.1039 -0.0136 -0.1978 -0.0733 0.0585 -0.0038 90 N12 1s 0.0067 0.0045 -0.0531 0.1479 -0.0610 0.1177 -0.0176 0.0059 0.0291 0.0554 91 N12 2px -0.0092 -0.0208 0.0892 -0.2081 0.0964 -0.1728 0.0316 0.0048 -0.0331 -0.0821 92 N12 2px 0.0875 -0.0162 -0.1310 0.4757 -0.2107 0.3960 0.0152 0.1631 0.0535 0.1652 93 N12 2py 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-0.2185 0.0133 0.0804 105 N45 2py 0.0119 0.1955 0.1168 0.0329 0.4019 0.3454 -0.0215 0.1143 -0.0456 -0.1261 106 N45 2py 0.0532 0.0098 -0.2476 -0.0870 -0.8292 -0.7130 0.0385 -0.1185 0.1219 0.2323 107 N45 2pz -0.0185 -0.1527 -0.0998 -0.0210 -0.3234 -0.2939 0.0020 -0.0800 0.0379 0.0991 108 N45 2pz 0.0047 0.0079 0.1506 0.0460 0.8829 0.7799 -0.1778 0.3325 -0.1895 -0.3008 109 N6 1s 0.0161 0.0531 -0.0294 0.0726 0.0991 -0.0897 0.0149 0.0165 0.0262 0.0454 110 N6 2px 0.0470 0.2247 -0.0578 0.2130 0.2716 -0.2522 0.0615 0.0492 0.0713 0.1271 111 N6 2px -0.0458 -0.0672 0.2741 -0.4259 -0.6590 0.5505 -0.1339 -0.1116 -0.1524 -0.2242 112 N6 2pz 0.0394 0.1532 -0.0422 0.1591 0.1896 -0.1921 0.0404 0.0363 0.0495 0.0855 113 N6 2pz -0.0359 -0.0318 0.2194 -0.2675 -0.4410 0.4267 -0.0676 -0.1386 -0.2169 -0.2737 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0027 0.0026 0.0025 0.0023 0.0023 0.0023 0.0022 0.0021 0.0021 0.0020 1 FE1 1s 0.0045 0.0490 -0.1575 -0.1639 -0.1198 -0.2273 -0.1364 0.0007 0.1439 -0.2252 2 FE1 1s 0.0121 0.1921 -0.6646 -0.6872 -0.5021 -0.9699 -0.5864 0.0025 0.6288 -1.0010 3 FE1 1s 0.0162 -0.1096 0.5736 0.5494 0.3965 0.8339 0.5215 -0.0021 -0.5927 0.9861 4 FE1 1s -0.0292 -0.2310 -0.1550 0.3328 0.2095 0.1419 0.0110 -0.0250 0.0602 -0.6094 5 FE1 1s -0.1324 0.5145 -1.5992 -0.6226 0.4422 -0.1122 0.5722 -0.0599 -1.5290 0.0004 6 FE1 1s -0.0102 0.0226 -0.1408 -0.0238 0.0434 -0.0137 0.0683 -0.0184 -0.1692 -0.0190 7 FE1 2px 0.0033 -0.0389 -0.0089 0.0253 -0.0257 -0.0344 -0.0133 -0.0069 -0.0062 -0.0138 8 FE1 2px 0.0480 -0.4351 -0.0966 0.3137 -0.3004 -0.4232 -0.1688 -0.0876 -0.0744 -0.1637 9 FE1 2px -0.0626 0.5360 0.1203 -0.4039 0.3825 0.5373 0.2163 0.1123 0.0948 0.2372 10 FE1 2px 0.2084 -0.1717 -0.0381 0.3210 -0.2464 -0.2956 0.1101 -0.0810 0.0950 -0.4880 11 FE1 2px 0.0713 -0.0611 -0.0111 0.0106 -0.0243 -0.0186 0.0628 0.0095 0.0247 0.0086 12 FE1 2pz -0.0101 -0.0203 0.0216 0.0481 0.0043 0.0179 -0.0119 0.0037 0.0146 -0.0106 13 FE1 2pz -0.1067 -0.2261 0.2466 0.5602 0.0380 0.2103 -0.1370 0.0420 0.1664 -0.1387 14 FE1 2pz 0.1264 0.2744 -0.3111 -0.7165 -0.0220 -0.2582 0.1984 -0.0565 -0.2417 0.1912 15 FE1 2pz 0.0911 -0.0866 0.5566 0.3991 -0.3900 -0.0102 -0.5399 0.0968 0.8833 -0.2018 16 FE1 2pz 0.0215 -0.0757 0.4665 0.0570 -0.1804 0.0003 -0.2037 0.0362 0.5370 0.1184 17 FE1 3d0 -0.0266 -0.0065 0.0398 0.0195 -0.0262 -0.0163 -0.0185 -0.0017 0.0076 -0.0106 18 FE1 3d0 0.0554 0.0202 -0.1511 -0.0366 0.0905 0.0513 0.0647 0.0014 -0.0712 0.0138 19 FE1 3d0 -0.0812 -0.1254 -0.1581 0.0213 0.1416 -0.0432 0.1916 -0.0608 -0.3094 0.0257 20 FE1 3d1+ 0.0024 0.0952 0.0223 -0.0138 0.0568 0.0571 0.0261 0.0004 0.0098 -0.0178 21 FE1 3d1+ -0.0422 -0.3101 -0.0629 0.0614 -0.1694 -0.1798 -0.1609 0.0120 -0.0327 0.0626 22 FE1 3d1+ -0.1262 0.0490 0.0131 0.0619 0.0793 -0.0272 -0.0387 -0.0579 -0.0723 0.0440 23 FE1 3d2+ -0.0796 0.0013 -0.0038 0.0601 -0.0255 -0.0860 -0.0328 0.0014 -0.0281 0.0006 24 FE1 3d2+ 0.2532 0.0227 0.0117 -0.1966 0.0782 0.2696 0.1506 -0.0115 0.0872 0.0031 25 FE1 3d2+ -0.0870 0.0903 -0.0036 0.1392 -0.0196 -0.2163 0.0549 -0.0188 -0.0480 -0.0318 26 FE1 4f0 -0.1162 -0.1201 -0.1926 -0.2579 0.2225 -0.1347 0.1196 -0.0228 -0.1967 0.0364 27 FE1 4f1+ 0.0977 -0.0540 0.0328 0.0994 0.5500 -0.4971 -0.2297 0.0229 -0.0465 0.5009 28 FE1 4f2+ 0.5166 0.3887 0.1929 0.2238 0.3182 -0.2163 0.0120 0.0106 0.0309 -0.4473 29 FE1 4f3+ 0.3228 0.4038 0.0246 0.2087 -0.5391 -0.0078 -0.1684 -0.0248 -0.2335 0.4441 30 FE2 1s 0.0100 -0.0155 0.2528 -0.1607 -0.0636 -0.0973 0.0542 -0.0400 -0.3302 -0.1333 31 FE2 1s 0.0449 -0.0641 1.0692 -0.6769 -0.2748 -0.4150 0.2387 -0.1757 -1.4608 -0.5994 32 FE2 1s -0.0490 0.0541 -0.9019 0.5341 0.2450 0.3443 -0.2320 0.1651 1.4076 0.6042 33 FE2 1s 0.1153 0.0009 0.0118 0.4233 -0.0327 0.2570 0.0777 -0.0360 -0.6278 -0.4541 34 FE2 1s 0.0358 -0.4484 1.6742 0.2979 -0.4976 -0.0540 -0.6492 0.1029 1.8451 0.3642 35 FE2 1s 0.0008 -0.0393 0.1146 0.0616 -0.0519 -0.0118 -0.0414 -0.0012 0.0589 -0.0074 36 FE2 2px 0.0108 -0.0161 -0.0037 -0.0118 0.0059 0.0205 -0.0566 0.0053 -0.0184 -0.0062 37 FE2 2px 0.1294 -0.1812 -0.0398 -0.1452 0.0709 0.2523 -0.6823 0.0661 -0.2248 -0.0812 38 FE2 2px -0.1566 0.2381 0.0512 0.1876 -0.0907 -0.3249 0.9085 -0.0823 0.3042 0.1034 39 FE2 2px 0.1353 -0.1551 -0.0099 -0.2782 0.1535 0.3757 -0.7715 -0.0020 -0.3017 0.0388 40 FE2 2px 0.0734 -0.0149 0.0049 -0.0434 0.0402 0.0486 0.0165 0.0047 0.0491 0.0218 41 FE2 2pz 0.0051 -0.0017 0.0445 -0.0295 -0.0144 -0.0140 -0.0123 0.0021 0.0380 0.0111 42 FE2 2pz 0.0565 -0.0192 0.5163 -0.3490 -0.1700 -0.1660 -0.1465 0.0252 0.4628 0.1410 43 FE2 2pz -0.0755 0.0235 -0.6552 0.4388 0.2290 0.2133 0.2065 -0.0372 -0.6619 -0.1987 44 FE2 2pz 0.0947 -0.0366 0.7072 0.0742 -0.3841 0.0149 -0.5406 0.1346 1.5129 0.3506 45 FE2 2pz 0.0181 -0.1447 0.3690 0.2066 -0.1208 -0.0110 -0.1267 0.0045 0.2672 -0.0278 46 FE2 3d0 -0.0113 0.0132 -0.0206 0.0042 0.0019 0.0013 0.0065 -0.0017 -0.0250 -0.0070 47 FE2 3d0 0.0325 -0.0440 0.1083 0.0364 -0.0291 0.0122 -0.0461 0.0123 0.1146 0.0199 48 FE2 3d0 -0.0435 -0.0223 0.0719 0.0867 -0.0396 0.0290 -0.1168 0.0400 0.3536 0.0382 49 FE2 3d1+ 0.0517 -0.0412 -0.0174 -0.0275 0.0276 0.0381 -0.1116 0.0061 -0.0469 -0.0108 50 FE2 3d1+ -0.1122 0.1278 0.0517 0.0428 -0.0378 -0.0685 0.2971 -0.0111 0.1196 0.0398 51 FE2 3d1+ 0.0922 -0.0414 0.0089 -0.0451 0.0284 -0.0064 0.1391 -0.1290 0.0520 0.0926 52 FE2 3d2+ -0.0476 0.0273 -0.0001 -0.0080 0.0285 0.0282 -0.1163 0.0415 -0.0446 -0.0164 53 FE2 3d2+ 0.1661 -0.0750 0.0023 -0.0065 -0.0545 -0.0526 0.3225 -0.1162 0.1282 0.0551 54 FE2 3d2+ -0.1452 -0.0056 -0.0060 0.0071 -0.0273 -0.0496 -0.0272 0.0747 -0.0545 0.0893 55 FE2 4f0 0.0082 0.0037 0.0192 0.0041 -0.0252 -0.0111 -0.0281 -0.0266 0.0449 0.0052 56 FE2 4f1+ 0.0506 -0.0631 -0.0111 0.0123 -0.0799 -0.0687 0.0946 0.9028 -0.0673 -0.0233 57 FE2 4f2+ -0.0538 0.0536 0.0027 0.0137 0.0420 0.0349 -0.0949 -0.3510 0.0096 -0.0214 58 FE2 4f3+ -0.0025 -0.0158 0.1066 -0.0209 -0.0300 -0.0200 -0.0335 -0.0073 0.0338 -0.0037 59 H1 1s 0.0247 -0.0436 0.0068 -0.0291 -0.0485 -0.0337 -0.0600 -0.0177 -0.0216 -0.0197 60 H1 1s 0.0160 -0.0595 -0.0293 0.0166 0.0619 -0.0229 -0.0585 0.1053 -0.0616 0.0600 61 H23 1s -0.0471 0.0855 0.0495 -0.0478 -0.0052 -0.0077 0.0321 0.0103 0.0213 -0.0103 62 H23 1s -0.0214 0.0490 -0.0411 -0.0364 -0.0930 -0.1017 0.0994 -0.1378 -0.1606 -0.0350 63 O1 1s -0.1913 0.0122 0.0352 -0.1057 -0.1473 -0.2497 -0.2772 0.0188 -0.0808 0.0003 64 O1 1s -0.3272 0.0589 0.0351 -0.1061 -0.1879 -0.2937 -0.3524 0.0321 -0.1365 0.0661 65 O1 2px -0.0326 -0.0165 0.0225 -0.0684 -0.0695 -0.1000 -0.1207 0.0053 -0.0466 -0.0191 66 O1 2px 0.0944 0.1132 -0.0171 0.1194 0.1816 0.2709 0.3986 -0.0559 0.1888 -0.0098 67 O1 2px -0.0942 0.1095 0.0308 0.0155 0.0288 0.1244 0.0423 -0.0378 0.0761 0.0271 68 O1 2pz 0.0029 -0.0106 0.1295 0.0046 0.0021 0.0396 0.0031 0.0173 0.0570 -0.0321 69 O1 2pz -0.0412 -0.0174 -0.2209 -0.0059 -0.0497 -0.0949 -0.0292 -0.0372 -0.1288 0.1469 70 O1 2pz 0.0154 -0.0841 0.2193 -0.1172 0.0916 0.1963 -0.2115 0.0456 -0.0036 0.0820 71 O1 3d0 -0.0493 -0.0145 0.0208 -0.0777 0.0420 -0.0840 -0.0328 0.0723 0.0494 0.0757 72 O1 3d1+ 0.0646 0.0602 0.4020 -0.1614 0.1943 0.3564 -0.0791 0.0421 -0.0980 0.0076 73 O1 3d2+ 0.0244 -0.1179 0.0362 -0.1499 -0.1591 -0.1825 -0.2115 -0.0476 -0.0762 -0.1100 74 O23 1s 0.5907 0.0966 0.1312 -0.5149 -0.0150 0.0384 0.2252 -0.0237 0.2147 -0.0399 75 O23 1s 0.7947 0.1377 0.1591 -0.5696 -0.0401 0.0818 0.2589 -0.0236 0.2434 -0.0774 76 O23 2px -0.1586 0.0074 -0.0273 0.2444 0.0478 0.0515 -0.2016 0.0330 -0.0521 -0.1061 77 O23 2px 0.2547 0.0955 0.0782 -0.4523 -0.1028 -0.1245 0.4448 -0.0651 0.0692 0.2172 78 O23 2px -0.3930 0.2310 0.0005 0.1160 -0.0063 -0.1376 0.0276 0.0068 -0.1228 -0.0536 79 O23 2py 0.0444 -0.1483 -0.0805 0.1916 0.0744 0.1447 0.0104 0.0124 0.0455 0.0279 80 O23 2py -0.0240 0.3945 0.1800 -0.4346 -0.1933 -0.2534 0.1040 -0.0932 -0.1123 -0.0604 81 O23 2py 0.1366 0.0171 0.0075 -0.1248 0.0364 0.0900 -0.0057 -0.0375 -0.0203 -0.1713 82 O23 2pz -0.0603 -0.1056 0.2676 0.0321 -0.0043 0.0013 -0.0817 0.0060 0.1166 0.0377 83 O23 2pz 0.1948 0.2630 -0.4735 -0.0208 -0.0220 0.0116 0.1800 -0.0158 -0.2687 -0.1205 84 O23 2pz -0.0622 -0.2269 0.5068 0.1669 -0.0477 -0.1052 0.1085 -0.0374 0.3701 -0.0086 85 O23 3d2- 0.2710 -0.0971 0.1056 -0.5261 -0.1198 -0.1633 0.2387 -0.0363 0.0587 0.0821 86 O23 3d1- 0.1873 0.4395 -0.6324 -0.1138 0.0785 0.0777 -0.0169 0.0050 0.1205 -0.0811 87 O23 3d0 0.1337 -0.0265 0.0422 -0.2544 0.0151 0.0185 0.0861 -0.0731 0.1182 0.0371 88 O23 3d1+ 0.0824 0.2208 -0.3789 -0.3366 0.1578 0.3402 -0.3180 0.1239 0.0174 0.0154 89 O23 3d2+ 0.8805 -0.7784 -0.2247 0.0066 -0.0331 0.2495 0.1726 -0.1170 0.0656 0.1228 90 N12 1s 0.0164 0.0090 0.0025 -0.0112 0.0268 0.0322 0.0132 0.0062 0.0133 -0.0029 91 N12 2px -0.0114 -0.0456 -0.0064 0.0376 -0.0557 -0.0725 -0.0270 -0.0132 -0.0115 -0.0318 92 N12 2px 0.0694 -0.0999 0.0304 0.0473 0.0140 0.0774 -0.0371 0.0274 0.1409 -0.0916 93 N12 2py -0.0763 -0.0464 0.0045 0.0602 -0.0838 -0.1073 -0.0652 -0.0076 0.0042 -0.0414 94 N12 2py 0.0021 -0.1104 0.0520 0.2203 0.0106 -0.0001 -0.0924 -0.0061 0.1859 -0.2566 95 N12 2pz -0.0413 -0.0495 -0.0104 0.0589 -0.0637 -0.0832 -0.0570 -0.0053 0.0087 -0.0393 96 N12 2pz 0.1000 -0.0633 0.1038 0.0987 -0.0042 0.0785 -0.1202 0.0472 0.2579 -0.2039 97 N3 1s 0.0004 -0.0103 -0.0063 0.0029 -0.0045 -0.0062 0.0083 -0.0090 -0.0188 0.0047 98 N3 2px -0.0047 -0.0049 -0.0080 0.0065 -0.0087 -0.0039 0.0135 -0.0091 -0.0201 0.0028 99 N3 2px -0.0068 0.0133 -0.0340 0.0078 -0.0345 -0.0631 0.0133 -0.0095 -0.0541 -0.0084 100 N3 2pz 0.0152 0.0408 0.0210 -0.0178 0.0400 0.0439 -0.0148 0.0236 0.0608 -0.0251 101 N3 2pz -0.0033 0.0669 0.0689 -0.0331 0.0379 0.1003 -0.0083 0.0035 0.0659 0.0169 102 N45 1s 0.0077 -0.0055 -0.0037 0.0144 -0.0009 -0.0041 0.0260 -0.0041 0.0088 0.0008 103 N45 2px 0.0071 -0.0099 -0.0075 -0.0277 0.0089 0.0274 -0.0861 0.0089 -0.0698 -0.0221 104 N45 2px 0.0796 -0.0246 -0.0970 0.0422 0.0707 0.0547 0.1169 -0.0476 -0.2250 -0.0987 105 N45 2py -0.0298 0.0196 -0.0105 -0.0312 0.0167 0.0272 -0.1166 0.0089 -0.1176 -0.0385 106 N45 2py -0.0263 -0.0606 -0.1730 0.0896 0.0905 0.0859 -0.0380 -0.0145 -0.4881 -0.1773 107 N45 2pz 0.0115 0.0020 0.0118 0.0208 -0.0210 -0.0279 0.0829 -0.0127 0.1168 0.0401 108 N45 2pz -0.0913 0.0391 0.1622 -0.0466 -0.0673 -0.0434 -0.0404 0.0373 0.4896 0.1597 109 N6 1s 0.0040 -0.0021 -0.0018 0.0049 0.0060 0.0116 -0.0196 0.0046 -0.0031 -0.0100 110 N6 2px 0.0068 -0.0171 -0.0014 -0.0054 0.0323 0.0580 -0.1552 0.0246 -0.0051 -0.0201 111 N6 2px 0.0074 -0.0224 0.0856 -0.1134 -0.0394 0.0326 -0.2417 0.0252 0.1909 0.1053 112 N6 2pz 0.0119 -0.0144 -0.0028 -0.0030 0.0120 0.0255 -0.0919 0.0207 0.0018 -0.0062 113 N6 2pz 0.0137 -0.0371 0.0679 -0.0709 -0.0161 0.0180 -0.1615 0.0219 0.1642 0.0846 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0014 0.0014 0.0013 0.0008 0.0007 0.0007 0.0007 0.0007 1 FE1 1s -0.1104 0.2181 0.0035 -0.0312 0.0313 0.0604 -0.0005 0.0863 0.0505 0.0746 2 FE1 1s -0.4969 0.9679 0.0171 -0.1524 0.1457 0.3090 0.0021 0.4396 0.2798 0.4175 3 FE1 1s 0.5120 -0.9407 -0.0248 0.1881 -0.1315 -0.3731 -0.0228 -0.4845 -0.4227 -0.6659 4 FE1 1s -0.4711 0.6850 0.0217 -0.3103 0.2480 0.2052 0.0236 0.1000 0.5674 1.5335 5 FE1 1s -0.6353 -1.0057 0.2750 1.6367 -1.9931 -0.7253 0.7650 0.1343 1.5685 2.2358 6 FE1 1s -0.0255 -0.0551 -0.0069 0.0350 0.0841 -0.0594 -0.0444 0.0558 -0.0171 -0.0072 7 FE1 2px 0.0095 -0.0181 -0.0040 -0.0009 0.0049 -0.0072 0.0045 -0.0071 0.0090 -0.0011 8 FE1 2px 0.1159 -0.2190 -0.0413 -0.0127 0.0714 -0.1277 0.1038 -0.1238 0.1723 -0.0132 9 FE1 2px -0.1623 0.2861 0.0810 0.0343 -0.1469 0.2212 -0.2236 0.2301 -0.3319 0.0035 10 FE1 2px 0.1650 -0.0666 -0.3965 -0.2307 0.7169 -0.1860 1.4943 -0.5871 0.9367 0.5325 11 FE1 2px -0.0106 0.0235 -0.0361 0.0448 -0.1446 -0.1222 0.0484 -0.0868 0.1931 0.0422 12 FE1 2pz 0.0070 0.0389 0.0007 -0.0041 -0.0002 0.0053 -0.0008 -0.0035 -0.0041 -0.0018 13 FE1 2pz 0.0950 0.4718 0.0088 -0.0584 0.0033 0.0941 -0.0031 -0.0548 -0.0779 -0.0510 14 FE1 2pz -0.1361 -0.6689 -0.0100 0.0895 -0.0211 -0.1479 0.0145 0.1013 0.1729 0.1455 15 FE1 2pz 0.3296 1.1634 -0.0948 -0.5202 0.6715 0.0192 -0.2602 -0.1957 -1.0318 -1.9478 16 FE1 2pz 0.1628 0.0629 -0.0448 -0.3446 0.1685 0.1059 -0.1515 -0.2448 -0.2233 -0.2885 17 FE1 3d0 0.0393 0.0537 -0.0071 -0.0556 0.0468 -0.0045 -0.0228 0.0205 -0.0541 -0.1082 18 FE1 3d0 -0.1331 -0.1441 0.0319 0.2159 -0.1916 0.0044 0.1222 -0.0493 0.2369 0.4976 19 FE1 3d0 0.0807 -0.3139 -0.0361 -0.2449 0.3786 0.3403 -0.2860 0.3058 -0.2333 -0.4010 20 FE1 3d1+ -0.0140 0.0574 -0.0270 -0.0671 0.1684 0.0439 0.0831 0.0029 0.0148 0.0251 21 FE1 3d1+ 0.0359 -0.1654 0.1137 0.2866 -0.7620 -0.0628 -0.4503 -0.0188 0.0126 -0.1481 22 FE1 3d1+ -0.0475 0.1095 0.0579 -0.2832 0.7072 0.3982 -0.1795 0.2993 -0.4013 -0.3649 23 FE1 3d2+ 0.0244 -0.0756 0.0242 0.0392 -0.0854 0.0300 0.0575 -0.0121 -0.0189 -0.0746 24 FE1 3d2+ -0.0705 0.2218 -0.0949 -0.1621 0.3906 -0.1929 -0.1589 0.0424 0.0507 0.3201 25 FE1 3d2+ 0.0492 -0.1829 -0.0534 0.0970 -0.1821 0.4623 1.3262 -0.3438 0.1241 -0.7074 26 FE1 4f0 0.7931 0.2968 0.0051 -0.0692 -0.0537 0.0257 -0.0082 -0.0515 0.0111 0.0162 27 FE1 4f1+ -0.2520 0.1679 -0.0108 -0.0258 0.0780 -0.0366 0.0561 0.0101 -0.0279 0.0442 28 FE1 4f2+ 0.2317 -0.1925 0.0350 0.0411 -0.1143 -0.0192 -0.1210 0.0179 -0.0083 -0.0120 29 FE1 4f3+ 0.1796 0.2306 0.0029 -0.0216 -0.0358 0.0244 0.0065 0.0033 0.0379 0.0587 30 FE2 1s -0.1606 0.1029 0.0036 -0.0531 -0.0452 -0.0255 -0.0252 -0.0330 -0.0191 -0.1021 31 FE2 1s -0.7331 0.4646 0.0183 -0.2714 -0.2196 -0.1231 -0.1473 -0.2006 -0.1102 -0.5554 32 FE2 1s 0.7809 -0.4705 -0.0253 0.3848 0.2614 0.1148 0.2664 0.4183 0.1992 0.7809 33 FE2 1s -0.8222 0.6997 0.0976 -0.4346 -0.7449 -0.5923 -0.3590 -1.5108 -0.4516 -1.0514 34 FE2 1s 0.9602 0.3775 -0.2938 -1.5302 1.7487 0.9078 -0.8131 -0.4935 -1.4894 -2.2207 35 FE2 1s 0.0429 0.0461 -0.0284 -0.0875 0.1770 0.0813 -0.0008 0.0815 -0.0392 -0.0449 36 FE2 2px 0.0054 -0.0116 -0.0039 0.0009 -0.0023 0.0016 -0.0063 0.0032 -0.0040 -0.0031 37 FE2 2px 0.0690 -0.1459 0.0644 0.0051 0.0048 0.0321 -0.0978 0.0394 -0.0410 -0.0747 38 FE2 2px -0.0947 0.2038 -0.1587 -0.0114 -0.0023 -0.0460 0.1976 -0.0926 0.0989 0.1384 39 FE2 2px 0.0684 -0.1737 0.7152 -0.0496 0.2479 0.0807 -0.8096 0.8829 -1.3176 -0.2311 40 FE2 2px -0.0386 0.1008 0.0514 0.0454 -0.1351 0.0362 -0.1303 0.0355 0.0233 -0.0424 41 FE2 2pz 0.0129 -0.0096 -0.0024 0.0028 0.0089 0.0015 -0.0030 -0.0013 -0.0012 -0.0058 42 FE2 2pz 0.1609 -0.1305 -0.0288 -0.0811 0.0723 0.0141 -0.0361 -0.0038 -0.0079 -0.0872 43 FE2 2pz -0.2233 0.1868 0.0427 0.1922 -0.1091 -0.0372 0.0926 0.0468 0.0393 0.2091 44 FE2 2pz 0.3840 -0.0412 -0.1022 -1.0108 0.3607 0.2451 -0.7953 -1.3972 -0.8204 -1.4641 45 FE2 2pz 0.1971 0.2457 -0.0997 -0.3891 0.6715 0.2798 -0.1392 0.1144 -0.3789 -0.5975 46 FE2 3d0 -0.0251 -0.0122 0.0040 0.0474 -0.0027 -0.0296 0.0437 0.0828 0.0427 0.0544 47 FE2 3d0 0.0896 0.0952 -0.0164 -0.1967 0.0200 0.1223 -0.1963 -0.3860 -0.2375 -0.2900 48 FE2 3d0 0.0444 -0.0651 -0.0065 -0.0198 0.0219 -0.2524 0.1860 0.2084 0.3223 0.0064 49 FE2 3d1+ -0.0001 -0.0218 -0.0543 -0.0102 0.0198 0.0080 0.0366 -0.0600 0.0731 0.0362 50 FE2 3d1+ -0.0078 0.0713 0.2148 0.0091 0.0081 -0.0420 -0.1028 0.2914 -0.4322 -0.0754 51 FE2 3d1+ -0.0571 0.1378 0.2631 0.0381 -0.0379 -0.0852 0.0404 0.3413 -0.3675 -0.0021 52 FE2 3d2+ 0.0112 -0.0323 -0.0181 -0.0197 0.0468 0.0063 0.0142 -0.0362 -0.0054 0.0069 53 FE2 3d2+ -0.0439 0.1147 0.0801 0.0591 -0.1357 -0.0244 -0.0172 0.1623 -0.0376 0.0044 54 FE2 3d2+ 0.0191 -0.1449 0.2144 0.0128 -0.0178 0.1096 -0.4642 0.1585 -0.7378 -0.2074 55 FE2 4f0 -0.0097 -0.0254 0.0476 -0.6010 -0.2142 -0.0468 0.0550 0.0743 0.0073 -0.0087 56 FE2 4f1+ 0.0110 -0.0161 -0.3397 -0.0222 -0.0370 -0.0234 0.0278 0.0676 -0.0944 0.0254 57 FE2 4f2+ 0.0098 -0.0106 -0.8696 -0.0005 -0.1708 0.0065 -0.0006 0.0975 -0.1587 -0.0208 58 FE2 4f3+ 0.0585 0.0755 -0.0604 0.6579 0.2707 0.0505 -0.0720 -0.0830 -0.0335 -0.0624 59 H1 1s 0.0205 -0.0139 0.0104 0.0306 -0.0342 0.0004 -0.2360 0.4393 0.8245 -0.5482 60 H1 1s 0.0220 0.1472 -0.1789 0.0624 0.0908 0.0205 -0.3724 0.1065 0.4744 -0.3601 61 H23 1s -0.0069 0.1186 0.0136 0.0327 -0.0055 -0.2367 0.3579 0.7371 -0.3342 -0.3664 62 H23 1s 0.2447 -0.1648 0.1005 0.1478 0.5455 0.2147 0.7441 1.8350 -0.5404 0.2886 63 O1 1s 0.0832 -0.1208 -0.0622 0.2501 -0.2991 -0.0217 -0.0527 -0.0482 -0.1602 0.1034 64 O1 1s 0.1375 -0.0692 -0.1874 0.4367 -0.4133 -0.0293 -0.1475 0.0168 -0.2897 0.2241 65 O1 2px 0.0289 -0.0134 -0.0431 0.0596 -0.0222 -0.0348 -0.1546 0.0970 0.2663 -0.1938 66 O1 2px -0.1353 0.0125 0.1737 -0.3242 0.2096 0.0803 0.5100 -0.4766 -1.0653 0.8299 67 O1 2px -0.0506 -0.0382 -0.0473 -0.1683 0.1991 -0.1921 -0.1222 -0.0097 -0.1868 0.3957 68 O1 2pz 0.0492 0.0452 -0.0869 -0.0350 0.0874 -0.0062 0.2291 -0.0620 0.2233 0.1248 69 O1 2pz -0.0975 -0.0976 0.3486 0.0887 -0.3693 0.0413 -0.8574 0.2301 -0.8865 -0.5914 70 O1 2pz 0.0951 -0.0431 0.0992 -0.1683 0.2163 0.1690 -0.8666 0.1977 -0.6455 -0.3629 71 O1 3d0 -0.0123 -0.1080 -0.0381 0.0033 -0.1038 0.0180 -0.1806 0.0877 0.3287 -0.1506 72 O1 3d1+ 0.0295 0.1368 -0.0930 -0.1338 0.2735 -0.0048 0.1565 -0.0351 0.1896 0.2279 73 O1 3d2+ 0.0289 -0.1132 0.0529 0.0538 -0.1110 -0.0384 0.1727 -0.2423 -0.4420 0.3019 74 O23 1s -0.0429 0.4855 0.0874 0.2030 0.2419 -0.5751 0.3647 -0.1856 -0.1692 -0.0837 75 O23 1s 0.0700 0.8072 0.2328 0.5122 0.3192 -1.0615 0.7872 -0.3149 -0.3221 -0.2408 76 O23 2px 0.0376 -0.0330 0.0424 -0.0434 -0.0379 -0.2066 -0.2092 -0.2369 0.1102 0.1662 77 O23 2px 0.0182 0.1454 -0.0641 0.1859 0.2662 0.4032 0.7108 1.0453 -0.4305 -0.5100 78 O23 2px 0.0241 0.0571 -0.0595 0.0363 0.1208 0.2250 0.1228 0.2806 -0.5600 -0.0868 79 O23 2py -0.0618 0.0487 -0.0244 -0.0235 -0.2728 0.2105 -0.2067 -0.5442 0.1795 -0.1047 80 O23 2py 0.2710 0.0747 0.1173 0.2116 0.9404 -0.7073 0.9586 2.2070 -0.7718 0.2340 81 O23 2py 0.0165 0.4155 0.0092 0.0936 0.0951 0.0770 0.0057 0.3657 0.0336 0.2037 82 O23 2pz 0.0804 0.1264 0.1062 0.0897 -0.2981 -0.0561 -0.0005 0.1812 -0.0124 0.1307 83 O23 2pz -0.1442 -0.2357 -0.4196 -0.4261 0.9351 0.1896 0.0998 -0.8150 0.0702 -0.5833 84 O23 2pz 0.1852 0.3369 -0.1111 -0.1729 -0.0879 -0.2574 0.8297 -0.2808 -0.0564 -0.8420 85 O23 3d2- -0.1384 0.1223 -0.1352 -0.0432 0.0392 0.1450 -0.2467 -0.3746 0.1391 0.1248 86 O23 3d1- -0.1400 0.0484 -0.1364 -0.0821 0.2802 -0.1466 0.0878 -0.2280 0.0704 -0.0694 87 O23 3d0 0.0238 -0.2178 0.0289 -0.0855 0.1016 -0.0369 0.1543 0.2442 -0.1349 -0.1000 88 O23 3d1+ -0.1193 0.0731 0.0542 0.0147 -0.0032 0.0412 0.0287 -0.0464 -0.0487 -0.1146 89 O23 3d2+ -0.0496 0.0772 -0.0893 0.0468 -0.1403 -0.0361 -0.0126 0.2052 -0.0586 -0.0513 90 N12 1s -0.0179 0.0267 0.0026 0.0084 -0.0321 0.0024 0.0160 -0.0162 -0.0007 -0.0015 91 N12 2px 0.0257 -0.0392 -0.0135 -0.0279 0.0707 0.1142 0.4029 -0.1239 0.1530 -0.0731 92 N12 2px -0.0267 0.2426 0.0116 -0.0153 -0.1278 0.0347 -0.0309 -0.0348 0.0124 -0.0642 93 N12 2py 0.0343 -0.0049 -0.0005 -0.0284 0.0243 -0.1166 -0.2527 0.0519 0.0526 0.2896 94 N12 2py -0.0057 0.3828 -0.0409 -0.2145 0.2919 0.2662 0.1946 -0.0390 -0.1381 -0.3242 95 N12 2pz 0.0260 0.0250 -0.0031 -0.0246 0.0550 0.0273 -0.0699 0.0504 -0.1052 -0.2424 96 N12 2pz -0.0705 0.4742 0.0021 0.0735 -0.1376 -0.1663 0.1698 -0.1030 0.0277 0.0451 97 N3 1s 0.0056 -0.0288 -0.0093 -0.0274 0.0798 -0.0899 -0.0135 -0.0141 0.0031 -0.0021 98 N3 2px 0.0132 -0.0282 -0.0213 -0.0366 0.1194 -0.2672 -0.0127 -0.0592 -0.0142 -0.0745 99 N3 2px 0.0032 -0.1453 0.0043 0.1357 -0.1931 0.3245 0.1790 0.0310 0.1354 0.2437 100 N3 2pz -0.0405 0.1101 0.0328 0.0469 -0.1781 0.4733 0.0127 0.1203 -0.0154 0.1288 101 N3 2pz -0.0348 0.1897 -0.0111 -0.0620 0.1928 -0.7207 0.0704 -0.1718 -0.0693 -0.3121 102 N45 1s -0.0094 0.0142 0.0052 -0.0044 -0.0192 0.0014 -0.0012 -0.0181 -0.0087 -0.0079 103 N45 2px -0.0110 -0.0217 0.0340 -0.0104 0.0045 0.0119 -0.0871 0.0233 -0.2264 -0.1099 104 N45 2px -0.1474 0.1387 0.0118 0.0529 -0.0492 -0.1152 0.1264 0.0878 0.0761 0.1171 105 N45 2py -0.0222 -0.0409 -0.0297 -0.0291 0.0344 0.0212 -0.0477 -0.1085 0.0902 0.0074 106 N45 2py -0.1881 0.0436 0.1029 0.1121 -0.1558 -0.1145 -0.0108 0.1292 -0.0411 0.1167 107 N45 2pz 0.0181 0.0079 0.0178 -0.0262 0.0057 0.0188 -0.0758 -0.0876 -0.1439 -0.0447 108 N45 2pz 0.1687 -0.1584 -0.0727 -0.0471 0.0687 -0.0845 -0.0130 0.0130 0.1836 0.0398 109 N6 1s -0.0025 0.0083 -0.0035 -0.0050 -0.0053 -0.0003 -0.0016 -0.0086 0.0075 0.0039 110 N6 2px 0.0303 -0.0081 -0.0089 0.0099 -0.0082 -0.0493 0.0479 0.0715 0.0597 0.0743 111 N6 2px 0.1541 -0.1500 0.0521 -0.0641 0.1184 0.0468 -0.1358 0.0461 -0.2689 -0.0470 112 N6 2pz 0.0188 -0.0266 -0.0325 -0.0322 0.0354 0.0794 -0.0798 -0.1531 0.0301 -0.0977 113 N6 2pz 0.1005 -0.1369 0.0523 -0.0235 0.0624 -0.0017 0.0304 0.0547 -0.0601 -0.0766 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 1 FE1 1s 0.1472 -0.0843 0.0855 -0.1489 -0.0280 -0.0487 0.0951 -0.0859 -0.0081 -0.0696 2 FE1 1s 0.8192 -0.4756 0.4677 -0.8410 -0.1596 -0.2801 0.5429 -0.5303 -0.0423 -0.4383 3 FE1 1s -1.2263 0.7256 -0.6314 1.2499 0.2400 0.3854 -0.7119 0.8389 -0.0067 0.7667 4 FE1 1s 2.6093 -1.1606 0.7831 -2.9165 -0.7269 -1.0747 2.6474 -1.8941 -1.0589 -1.8657 5 FE1 1s 1.9814 -0.0603 0.7707 -0.4912 -0.5215 -2.0249 -2.3233 3.5359 -0.5277 -1.1677 6 FE1 1s 0.2260 0.0796 0.1882 -0.2640 -0.1563 -0.2921 0.0833 0.2098 -0.1135 -0.2454 7 FE1 2px -0.0011 0.0001 0.0008 0.0033 0.0008 0.0001 0.0003 -0.0001 0.0060 0.0033 8 FE1 2px -0.0184 -0.0189 -0.0439 0.1149 0.0259 -0.1393 -0.0674 0.0701 -0.1206 -0.0297 9 FE1 2px 0.0547 0.0458 0.0964 -0.2231 -0.0447 0.2699 0.1193 -0.1790 0.2377 0.0690 10 FE1 2px -0.7817 -0.4437 -0.4779 0.8675 -0.1362 -0.6540 -0.2271 1.0459 -0.9701 -0.5357 11 FE1 2px -0.0907 -0.1022 0.0152 0.2144 -0.1051 -0.3607 -0.0829 -0.2706 -0.5754 0.0542 12 FE1 2pz -0.0057 0.0021 -0.0038 0.0033 0.0006 0.0009 0.0001 -0.0003 -0.0010 -0.0048 13 FE1 2pz -0.1098 0.0438 -0.0748 0.0640 -0.0221 0.0724 0.0380 0.0052 -0.0207 0.1431 14 FE1 2pz 0.2769 -0.1321 0.1678 -0.1892 0.0223 -0.1513 -0.0807 -0.0423 0.0807 -0.3514 15 FE1 2pz -2.2895 0.7297 -0.7992 1.6666 0.4325 1.0955 -0.1800 -0.0050 -0.1359 2.5280 16 FE1 2pz -0.7759 -0.2894 -0.4434 0.3930 0.5427 0.5982 0.5231 -0.5689 0.0583 0.3112 17 FE1 3d0 -0.0786 0.0578 0.0077 0.0286 -0.0106 -0.0004 0.0117 -0.0116 0.0128 0.0131 18 FE1 3d0 0.3994 -0.1777 -0.0064 -0.1394 -0.0001 -0.0511 -0.0034 0.0679 -0.1083 -0.1142 19 FE1 3d0 0.3903 0.2535 0.6062 -0.7943 -0.4824 -0.4745 0.0691 -0.0947 0.5854 -0.8937 20 FE1 3d1+ -0.0109 0.0018 -0.0479 -0.0029 0.0173 0.0090 -0.0389 0.0135 0.0040 -0.0579 21 FE1 3d1+ 0.0585 0.0488 0.2498 0.0586 -0.0267 -0.1492 0.1996 -0.0787 0.0229 0.3185 22 FE1 3d1+ 0.4939 0.6064 0.1058 -0.9053 0.3741 0.3604 -0.9501 -0.8584 0.2971 -0.6062 23 FE1 3d2+ 0.0188 0.0308 0.0230 -0.0404 0.0099 -0.0078 0.0089 -0.0280 0.0131 -0.0163 24 FE1 3d2+ -0.0784 -0.1648 -0.1384 0.1555 -0.0738 0.0891 -0.0367 0.1398 -0.0709 0.0632 25 FE1 3d2+ 0.0325 0.3346 0.2757 -0.4665 0.1880 -0.2569 -0.2599 -0.0802 -0.0167 -0.6721 26 FE1 4f0 -0.0229 -0.0743 -0.0228 -0.0088 0.0359 0.0237 -0.0085 -0.0491 0.0259 -0.0229 27 FE1 4f1+ -0.0299 -0.0378 -0.0373 0.0004 -0.0213 0.0160 0.0203 0.0343 -0.0083 -0.0021 28 FE1 4f2+ 0.0201 0.0234 0.0447 -0.0159 0.0081 -0.0120 -0.0051 -0.0558 0.0183 0.0052 29 FE1 4f3+ 0.0529 -0.0574 0.0219 -0.0424 0.0053 -0.0008 -0.0257 -0.0229 0.0405 -0.0493 30 FE2 1s -0.1417 -0.0923 -0.0639 0.0511 0.0843 0.0717 -0.0267 -0.1085 0.0433 -0.0076 31 FE2 1s -0.7808 -0.5188 -0.3588 0.2751 0.4731 0.4224 -0.1626 -0.6645 0.2697 -0.0485 32 FE2 1s 1.1184 0.7792 0.5335 -0.3306 -0.6508 -0.6221 0.2868 1.0258 -0.4710 0.0758 33 FE2 1s -2.4276 -1.4249 -1.8886 0.9761 1.4658 1.6401 0.2465 -2.5676 0.1118 -0.2805 34 FE2 1s -1.9378 0.2182 -0.3762 0.7389 0.3500 1.8045 0.5583 -1.8068 1.7437 1.2044 35 FE2 1s -0.1431 0.0891 -0.0808 0.2011 0.1321 0.3428 -0.0862 -0.1002 0.2512 0.3186 36 FE2 2px 0.0055 0.0024 -0.0028 -0.0030 0.0018 -0.0034 -0.0011 -0.0004 0.0009 -0.0004 37 FE2 2px 0.1177 0.0494 -0.0553 -0.0702 0.0537 0.0859 -0.0007 0.0544 0.0136 0.0573 38 FE2 2px -0.2309 -0.1004 0.1358 0.1535 -0.1194 -0.1786 -0.0055 -0.1313 -0.0270 -0.0997 39 FE2 2px 0.9503 0.2286 -0.9415 -0.9626 0.3567 1.0902 -0.1285 0.4899 0.1553 0.1976 40 FE2 2px 0.0067 0.0851 0.0304 -0.0601 0.0603 0.4369 0.0232 0.0625 -0.0283 0.2652 41 FE2 2pz -0.0060 -0.0048 0.0000 0.0006 0.0018 -0.0002 -0.0022 0.0001 0.0015 -0.0004 42 FE2 2pz -0.1090 -0.0584 -0.0003 0.0365 0.0747 0.0572 -0.0489 -0.0776 0.0853 0.0321 43 FE2 2pz 0.2557 0.1472 0.0228 -0.0684 -0.1540 -0.1430 0.1321 0.1980 -0.2256 -0.0670 44 FE2 2pz -2.1033 -0.8039 -0.9757 0.6311 0.7503 1.2562 -0.6673 -1.2674 1.1027 0.9117 45 FE2 2pz -0.4103 0.4003 -0.0445 0.3466 -0.0438 0.7709 -0.2592 -0.5070 0.8493 0.7782 46 FE2 3d0 0.0722 0.0432 0.0250 0.0112 -0.0084 0.0068 -0.0078 -0.0125 0.0033 -0.0102 47 FE2 3d0 -0.4042 -0.1325 -0.1649 0.0192 0.0470 0.0081 0.0400 0.0399 -0.0274 0.1286 48 FE2 3d0 -0.0175 -0.0274 -0.0625 0.4823 0.1893 0.8811 -1.0134 -0.3767 0.8480 0.2715 49 FE2 3d1+ -0.0939 0.0011 0.1051 0.0192 -0.0731 -0.1289 -0.0500 -0.0556 0.0486 0.1003 50 FE2 3d1+ 0.3519 -0.0692 -0.4770 -0.0975 0.2469 0.5730 0.1933 0.2341 -0.2438 -0.4820 51 FE2 3d1+ -0.1630 0.5396 -0.3030 -1.0086 0.1274 -0.3986 -0.3897 0.2215 0.4971 0.3249 52 FE2 3d2+ 0.0121 -0.0607 0.0472 0.1058 -0.0670 -0.0958 -0.0164 -0.0554 0.0443 0.0545 53 FE2 3d2+ -0.0771 0.2129 -0.2257 -0.4409 0.2389 0.3907 0.0524 0.2494 -0.1947 -0.2461 54 FE2 3d2+ 0.8569 -0.4881 -0.0922 0.8020 -0.0728 -0.1674 0.1471 -0.2654 0.0963 0.1072 55 FE2 4f0 -0.0073 0.0983 -0.0021 0.0703 -0.0199 0.0219 -0.0065 0.0381 -0.0159 0.0404 56 FE2 4f1+ 0.0002 -0.0029 -0.0760 -0.0643 0.0064 0.0198 -0.0091 0.0238 -0.0040 -0.0129 57 FE2 4f2+ 0.0929 -0.0150 -0.1275 -0.0334 0.0243 0.0185 -0.0056 0.0442 -0.0248 -0.0187 58 FE2 4f3+ -0.0596 -0.0904 -0.0066 -0.0320 0.0273 0.0085 -0.0371 -0.0403 0.0504 -0.0051 59 H1 1s -0.0246 -0.2499 -0.5470 -0.1448 -0.2980 -0.1687 -0.0173 0.2713 0.0885 0.0463 60 H1 1s 0.3254 0.8344 1.1355 0.8129 1.6430 -0.3669 0.1128 0.1123 -0.4123 0.5688 61 H23 1s -0.2554 -0.7898 0.9256 -0.0084 0.1535 0.0581 -0.4522 0.6968 0.0379 -0.0419 62 H23 1s -0.8653 0.2649 -0.4603 0.6075 -0.3246 -0.1081 0.8722 -0.6456 -0.7664 0.9525 63 O1 1s -0.2637 0.4723 0.3739 0.2280 -0.8607 0.0502 0.0302 -0.4020 -0.2027 0.4204 64 O1 1s -0.5663 0.8878 0.6520 0.3978 -1.7656 0.2259 0.0892 -0.8307 -0.4625 0.7968 65 O1 2px 0.0495 0.2487 0.2361 0.2018 0.2982 -0.1535 0.0816 0.0704 -0.0877 0.1696 66 O1 2px -0.0693 -0.9413 -0.8046 -0.8400 -0.7374 0.7248 -0.3049 -0.3511 0.4020 -0.9285 67 O1 2px -0.2382 -0.2177 -0.1977 -0.4434 -0.1696 0.3187 0.4118 -0.4372 0.2017 -0.5863 68 O1 2pz -0.0212 -0.0402 0.0780 0.0669 -0.0294 0.1577 0.0274 0.0203 0.0865 0.0026 69 O1 2pz -0.0098 0.1897 -0.3810 -0.2346 0.2415 -0.1723 -0.0977 -0.1018 -0.1661 0.1145 70 O1 2pz 0.1504 -0.2023 -0.0707 0.2308 0.0322 1.7119 0.9141 -0.2654 0.9259 0.3822 71 O1 3d0 -0.0305 -0.0712 -0.0035 -0.0289 -0.0303 -0.1039 -0.0392 0.0239 0.1558 0.0490 72 O1 3d1+ 0.0742 -0.0664 0.1439 0.0229 -0.1673 -0.3456 -0.0262 -0.0015 -0.0693 -0.0490 73 O1 3d2+ -0.0846 0.1387 0.2292 0.0756 -0.0677 -0.0453 -0.0061 0.0071 0.0453 0.1069 74 O23 1s 0.3569 1.2311 -0.8658 0.3935 -0.0550 0.0630 0.3074 1.4465 -0.7169 0.1379 75 O23 1s 0.6334 2.4040 -1.6305 0.9063 -0.0031 -0.0773 0.7005 3.4412 -1.5994 0.4351 76 O23 2px -0.0637 0.0018 -0.0839 -0.1486 0.0871 -0.0952 0.1078 0.0804 0.3628 -0.2016 77 O23 2px 0.0507 0.1615 0.3195 0.6135 -0.1876 0.3022 -0.2250 0.0773 -1.3527 0.7494 78 O23 2px -0.0881 0.2017 0.4701 0.1789 -0.0323 -0.4297 0.2320 0.1092 1.5033 -0.7168 79 O23 2py 0.2882 -0.0857 0.0924 -0.1311 -0.0188 0.0228 -0.2728 -0.2665 0.0993 -0.0545 80 O23 2py -1.0438 0.4800 -0.3406 0.7156 0.0738 -0.0130 0.9329 1.6457 -0.8500 0.5079 81 O23 2py -0.3290 0.1070 0.0486 0.1178 -0.4523 0.2227 -0.9302 0.7207 -0.5446 1.4825 82 O23 2pz 0.1897 -0.0043 -0.0724 0.0083 0.0797 -0.0149 -0.0235 -0.1128 -0.0357 -0.2012 83 O23 2pz -1.1819 -0.0522 0.0906 0.4009 -0.1870 0.0581 -0.1211 0.3534 0.1853 0.8760 84 O23 2pz -1.0696 0.1509 -0.2996 0.1023 0.3167 -0.9699 0.1924 -1.6207 -0.4046 -1.9245 85 O23 3d2- 0.1699 0.4705 -0.2585 0.0367 -0.0573 0.0669 0.0217 -0.0962 -0.0035 -0.0169 86 O23 3d1- -0.4001 -0.1262 -0.1137 0.4253 0.0270 -0.0532 -0.1879 -0.1123 0.0380 0.1234 87 O23 3d0 -0.0143 -0.3334 0.2032 -0.0667 0.0578 0.0694 -0.2537 0.1333 0.0733 -0.0910 88 O23 3d1+ -0.2142 0.0346 -0.0720 0.0562 0.0725 0.0393 -0.1112 -0.0646 0.0639 0.0319 89 O23 3d2+ -0.1551 -0.2318 0.3977 -0.0481 0.0013 -0.0191 -0.0157 -0.1833 0.1048 -0.0234 90 N12 1s 0.0238 -0.0080 0.0160 -0.0132 -0.0037 -0.0128 -0.0099 -0.0050 0.0160 0.0064 91 N12 2px 0.0732 -0.0742 -0.1362 -0.0892 0.2352 -0.0722 0.2717 -0.0834 0.2864 0.2503 92 N12 2px -0.0848 -0.1353 -0.0602 0.0281 -0.0314 -0.3030 0.7041 -0.0791 0.1583 0.4439 93 N12 2py 0.0326 -0.2268 0.0045 0.0557 0.0711 0.2117 -0.1846 0.1278 -0.2442 0.2644 94 N12 2py 0.0479 0.0621 0.1998 -0.4276 -0.0180 0.1114 0.0016 -0.1812 -0.1093 -0.0290 95 N12 2pz -0.1143 0.2844 0.0369 0.0669 -0.1688 -0.1411 -0.1482 -0.0905 0.0435 -0.4563 96 N12 2pz -0.0733 -0.0188 -0.1163 0.3067 -0.1909 -0.0577 0.3574 -0.1058 -0.0632 -0.0670 97 N3 1s 0.0453 -0.0064 -0.0039 -0.0392 -0.0029 0.0181 -0.0233 -0.0473 -0.0071 -0.0245 98 N3 2px 0.0709 -0.0062 0.0178 -0.0628 -0.0378 0.0365 0.0336 -0.0707 -0.0094 0.0564 99 N3 2px -0.1620 0.0679 -0.0505 0.1690 0.1286 -0.0034 -0.0973 0.3175 0.0560 -0.0093 100 N3 2pz -0.1397 -0.0024 -0.0231 0.1005 0.0382 -0.0248 0.0570 0.1466 0.0513 0.0403 101 N3 2pz 0.4073 0.0132 0.0977 -0.4601 -0.0333 0.2618 -0.0187 -0.6914 -0.1426 0.0977 102 N45 1s -0.0151 -0.0097 -0.0010 0.0062 0.0103 0.0039 -0.0142 -0.0021 0.0073 0.0015 103 N45 2px 0.2488 -0.1822 -0.2709 0.1064 0.1783 -0.3380 0.0335 0.0092 0.2147 0.1232 104 N45 2px -0.0458 0.0884 -0.1606 -0.1929 0.1621 -0.1925 -0.1673 0.0093 0.5132 0.2763 105 N45 2py -0.3116 -0.0257 0.1036 -0.3537 0.0944 0.0301 -0.0007 0.0666 -0.4081 -0.0955 106 N45 2py 0.2168 -0.2363 -0.0746 0.2008 0.1289 0.0986 -0.2231 -0.2633 -0.2487 -0.0547 107 N45 2pz -0.2023 -0.1203 -0.1461 -0.3174 0.2596 -0.2544 -0.0658 0.0259 -0.2231 0.0620 108 N45 2pz 0.0186 -0.2315 0.0690 0.0998 0.1921 0.2310 -0.1044 -0.1267 -0.1537 -0.1047 109 N6 1s -0.0160 -0.0049 -0.0097 0.0033 0.0061 0.0067 -0.0110 -0.0077 0.0103 0.0139 110 N6 2px -0.0328 0.1502 -0.0477 -0.1007 0.0699 0.0261 -0.1951 -0.1365 0.0355 0.1393 111 N6 2px 0.0881 0.0162 -0.0731 -0.0864 -0.0127 -0.2768 -0.0843 0.0048 0.0426 0.2861 112 N6 2pz -0.0117 -0.1731 0.1083 0.1790 -0.1051 0.1124 0.2733 0.1433 -0.0773 -0.2228 113 N6 2pz 0.0693 -0.0332 0.0127 -0.0618 -0.0286 -0.0125 0.0559 0.1456 0.2201 -0.1524 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.0342 -0.0641 0.0075 0.0631 0.0323 0.0217 -0.0334 -0.0208 -0.0214 -0.0088 2 FE1 1s -0.2161 -0.4089 0.0489 0.4064 0.2199 0.1545 -0.2360 -0.1844 -0.1759 -0.0699 3 FE1 1s 0.3596 0.6146 -0.0778 -0.6652 -0.3340 -0.2516 0.3824 0.2746 0.3368 0.1112 4 FE1 1s -0.6804 -2.4641 -0.3643 0.8674 1.6160 -1.3528 -0.3842 -1.3985 -1.6612 -0.5412 5 FE1 1s 3.5399 -1.0684 -0.3089 -1.6915 -5.1156 -4.5834 0.9312 14.9242 3.5618 4.4110 6 FE1 1s -0.0452 -0.0780 0.0318 -0.1113 -0.1251 -0.2289 0.0217 0.6715 -0.4759 0.4617 7 FE1 2px -0.0022 0.0053 -0.0008 -0.0022 -0.0007 -0.0047 0.0037 0.0094 -0.0030 -0.0001 8 FE1 2px 0.0124 -0.1086 0.0342 0.0364 -0.0194 0.0580 -0.0195 -0.0338 0.0039 0.0206 9 FE1 2px -0.0134 0.2575 -0.0855 -0.0905 0.0520 -0.1436 0.0453 0.0770 -0.0085 -0.0446 10 FE1 2px 0.0717 -1.3492 1.0429 0.0779 -0.4683 0.7623 -0.6241 -0.3908 -0.0942 0.5099 11 FE1 2px 0.1499 0.0455 0.0897 0.2089 -0.5228 0.2306 -0.3500 -0.3310 0.1457 -0.0874 12 FE1 2pz -0.0004 -0.0004 -0.0008 0.0003 -0.0035 -0.0065 0.0006 0.0251 -0.0200 -0.0067 13 FE1 2pz 0.0259 0.0090 -0.0146 -0.0336 0.0429 0.0034 0.0106 -0.1147 0.0858 -0.0141 14 FE1 2pz -0.0719 -0.0421 0.0453 0.1120 -0.0805 0.0206 -0.0467 0.2842 -0.2327 0.0407 15 FE1 2pz 0.9422 0.6205 -0.1847 -0.3508 -0.0928 0.5404 -0.0234 -1.5631 2.7949 -0.4784 16 FE1 2pz -0.4941 -0.0354 -0.1061 0.1491 1.3177 0.6451 -0.0357 -3.3527 -0.1286 -1.8256 17 FE1 3d0 0.0023 -0.0191 0.0083 0.0055 0.0165 0.0564 -0.0293 0.0149 -0.0518 -0.0049 18 FE1 3d0 -0.0739 0.0994 -0.0199 -0.0224 -0.1004 -0.3366 0.1806 -0.0590 0.2233 0.0854 19 FE1 3d0 -0.6854 -0.2262 0.0824 0.0330 0.9552 2.3255 -1.1345 0.1183 -3.9693 -1.3156 20 FE1 3d1+ -0.0025 -0.0031 -0.0285 -0.0175 -0.0243 -0.0107 0.0032 0.0030 0.0000 -0.0338 21 FE1 3d1+ 0.0155 0.0306 0.1221 0.1072 0.1970 0.0657 0.0280 0.0100 -0.0001 0.1682 22 FE1 3d1+ 0.2646 0.9038 -2.0414 -0.8665 -0.0845 -0.4986 0.0540 -0.2854 -0.1451 0.5069 23 FE1 3d2+ 0.0052 -0.0021 -0.0414 -0.0397 0.0019 0.0232 0.0249 -0.0118 0.0107 0.0280 24 FE1 3d2+ -0.0347 0.0325 0.2673 0.2259 -0.0527 -0.1616 -0.1609 0.0723 -0.0592 -0.1911 25 FE1 3d2+ -0.0663 -0.9094 -1.6901 -1.0785 -0.2894 1.0769 0.6958 -0.5792 0.3034 0.9436 26 FE1 4f0 0.0087 -0.0319 -0.0034 0.0344 0.0084 -0.0086 -0.0034 -0.0113 0.0244 -0.0005 27 FE1 4f1+ 0.0022 -0.0243 0.0308 0.0106 -0.0080 0.0203 0.0010 -0.0017 -0.0005 0.0177 28 FE1 4f2+ 0.0150 0.0496 -0.0199 -0.0286 0.0175 -0.0217 0.0019 0.0023 0.0016 -0.0008 29 FE1 4f3+ -0.0153 0.0003 0.0096 0.0317 -0.0082 0.0283 -0.0135 0.0250 -0.0169 0.0020 30 FE2 1s 0.0686 -0.0933 -0.0308 0.0429 0.0234 -0.0065 -0.0355 0.0501 0.0225 0.0015 31 FE2 1s 0.4364 -0.5993 -0.1978 0.2783 0.1567 -0.0575 -0.2557 0.4090 0.1984 0.1019 32 FE2 1s -0.7385 0.9588 0.2760 -0.4653 -0.2382 0.0493 0.4263 -0.6467 -0.3661 -0.1585 33 FE2 1s 1.5005 -2.8856 -1.1697 0.7265 1.5210 -2.2375 -0.6725 0.8595 1.7542 0.6946 34 FE2 1s -3.6301 2.7593 1.1296 1.4135 4.0575 6.1054 -0.6187 -14.5533 -3.9208 -5.2401 35 FE2 1s 0.0841 -0.0088 -0.0454 0.0662 0.4325 0.2079 -0.1710 -0.7966 0.6910 0.0178 36 FE2 2px 0.0022 -0.0001 0.0045 -0.0065 -0.0035 0.0043 -0.0081 -0.0052 0.0065 0.0055 37 FE2 2px -0.0176 0.0480 -0.1145 0.1489 0.0541 -0.0307 0.0615 0.0227 -0.0195 -0.0030 38 FE2 2px 0.0129 -0.1140 0.2419 -0.3337 -0.1157 0.0651 -0.1306 -0.0517 0.0433 0.0149 39 FE2 2px 0.2125 0.9685 -0.9437 1.4166 0.4340 -0.6201 0.3254 0.3300 -0.1968 -0.1536 40 FE2 2px -0.2254 0.1798 -0.0413 0.4940 -0.1798 -0.2761 0.1101 0.4311 -0.4328 -0.3847 41 FE2 2pz 0.0002 0.0005 -0.0009 -0.0012 -0.0020 -0.0063 0.0021 0.0171 -0.0099 0.0397 42 FE2 2pz 0.0614 -0.0395 0.0113 0.0596 0.0185 0.0806 -0.0350 -0.0609 0.0519 -0.0483 43 FE2 2pz -0.1738 0.1202 -0.0273 -0.1573 -0.0505 -0.2067 0.1060 0.1366 -0.1479 0.1433 44 FE2 2pz 1.5538 -1.0816 -0.0809 0.7850 0.6999 0.3854 -0.6224 -1.3443 2.3472 -0.7221 45 FE2 2pz -0.3994 0.5796 0.3377 0.4754 1.1302 1.7518 -0.5535 -3.4710 0.4330 -0.4467 46 FE2 3d0 -0.0091 0.0076 -0.0005 0.0145 0.0087 0.0232 -0.0347 0.0303 0.0414 0.0020 47 FE2 3d0 0.1098 -0.0609 -0.0019 -0.0841 -0.0428 -0.1482 0.2116 -0.2315 -0.2015 -0.0263 48 FE2 3d0 0.5208 -0.0661 -0.1236 0.6009 0.4092 0.9937 -1.8213 1.8829 4.1145 0.1950 49 FE2 3d1+ -0.0652 -0.0139 -0.1086 0.0303 0.0256 -0.0224 0.0152 0.0087 -0.0051 0.0071 50 FE2 3d1+ 0.3388 0.1081 0.5272 -0.1182 -0.0964 0.0851 -0.0615 -0.0231 0.0205 -0.0700 51 FE2 3d1+ 0.1678 0.7080 -2.3377 1.1229 -0.4771 -0.5574 -0.5951 -0.2900 -0.3197 0.2153 52 FE2 3d2+ -0.0517 -0.0159 -0.0372 -0.0067 0.0580 0.0155 0.0727 0.0283 0.0105 -0.0062 53 FE2 3d2+ 0.2606 0.1017 0.1324 0.0633 -0.3199 -0.1041 -0.4236 -0.1553 -0.0717 0.0225 54 FE2 3d2+ -0.2455 -0.0592 0.5082 0.0830 1.6499 0.6546 2.1364 0.7993 0.3657 -0.3421 55 FE2 4f0 -0.0281 0.0467 -0.0017 -0.0287 0.0088 0.0097 -0.0041 -0.0037 0.0332 0.0102 56 FE2 4f1+ 0.0148 0.0180 -0.0236 0.0332 -0.0016 0.0004 0.0023 -0.0016 -0.0018 0.0040 57 FE2 4f2+ 0.0352 0.0278 -0.0219 0.0660 0.0127 0.0046 0.0084 0.0048 -0.0018 -0.0082 58 FE2 4f3+ 0.0476 -0.0259 0.0123 0.0358 -0.0107 0.0467 -0.0191 0.0005 0.0100 -0.0141 59 H1 1s -0.0368 -0.0220 -0.1288 -0.1263 0.0949 0.0090 0.4779 -0.1285 0.0705 0.2543 60 H1 1s -0.1585 0.4854 0.0934 0.2710 -0.6851 0.1395 -0.0621 0.0523 -0.1253 -0.6344 61 H23 1s 0.1170 0.0236 0.2140 -0.2428 0.3271 -0.9236 -0.1235 -0.4458 -0.0371 -0.0480 62 H23 1s -0.3101 1.6838 0.1071 -0.1083 -2.7328 1.7051 1.2756 0.6784 0.0215 0.4438 63 O1 1s -0.2766 0.4086 -0.0243 -0.9796 0.3066 -0.4558 -0.3443 0.0355 0.0004 -0.0764 64 O1 1s -0.5247 0.9824 0.0779 -2.3565 0.5493 -1.1962 -0.6519 -0.0469 0.0216 -0.0493 65 O1 2px -0.0774 0.0647 -0.0708 -0.0840 -0.0085 -0.0252 0.1600 -0.0375 0.0134 0.0472 66 O1 2px 0.4239 -0.4798 0.3387 0.6277 0.0661 0.2111 -0.8875 0.2337 -0.0882 -0.2206 67 O1 2px 0.1808 -0.7156 -0.0571 -0.2887 0.8595 -0.5452 -0.7042 0.0835 0.0187 0.4556 68 O1 2pz -0.3372 -0.1003 0.0364 0.0029 -0.0302 0.0094 0.0226 -0.0320 -0.0492 -0.0066 69 O1 2pz 1.2425 0.4539 -0.2293 0.0544 0.1602 -0.1020 -0.0393 0.1733 0.2217 0.0089 70 O1 2pz -2.7679 0.3669 1.1153 0.8105 1.4952 0.6565 1.1027 -1.8668 -3.3053 -1.8869 71 O1 3d0 -0.0106 0.0589 0.0077 0.0288 -0.0493 0.0395 -0.0118 0.0071 0.0054 -0.0054 72 O1 3d1+ -0.0594 -0.0436 -0.0074 -0.0160 -0.0051 0.0123 0.0042 0.0277 -0.0387 0.0040 73 O1 3d2+ -0.0319 0.0738 0.0004 0.0384 -0.0356 0.0162 -0.0487 0.0067 -0.0020 0.0052 74 O23 1s -0.2145 -0.0320 -0.3619 -0.1815 0.6895 0.0361 -0.0041 -0.0255 0.1093 -0.2084 75 O23 1s -0.4903 -0.2510 -0.9363 -0.3263 1.7540 -0.3575 0.2293 -0.3175 0.2616 -0.4618 76 O23 2px 0.0699 -0.1289 -0.0473 0.0990 0.0950 0.0741 -0.0485 -0.0023 0.0471 -0.0545 77 O23 2px -0.2657 0.7116 0.1807 -0.6857 -0.4792 -0.3726 0.4862 -0.1344 -0.1239 0.2512 78 O23 2px -0.0200 0.6481 -0.2876 -2.1160 -0.1576 1.5845 2.5967 0.0119 0.9321 0.8402 79 O23 2py 0.0074 -0.1960 -0.0158 0.1049 0.2128 0.0870 -0.1009 0.0585 -0.0210 0.0594 80 O23 2py -0.0844 1.1470 0.1691 -0.5477 -1.1016 -0.6297 0.5854 -0.4285 0.0536 -0.1911 81 O23 2py -0.0104 2.2847 1.1984 0.6633 -2.8670 0.2325 -0.2581 -0.1185 -0.4203 0.8890 82 O23 2pz -0.0918 0.2759 -0.0393 0.0803 0.1480 0.0353 -0.0224 -0.1460 -0.0565 0.0324 83 O23 2pz 0.4916 -1.2140 0.1508 -0.3949 -0.5322 -0.0419 0.0320 0.5753 0.3649 -0.1502 84 O23 2pz -1.9202 1.6282 -0.8037 -0.0659 1.4487 2.9488 -0.8390 -7.0512 -6.2668 -1.0404 85 O23 3d2- -0.0259 0.1362 0.0416 -0.2140 -0.0695 0.1717 0.0993 0.0267 0.0359 0.0427 86 O23 3d1- 0.0333 -0.0543 0.0389 0.0094 0.0978 0.0484 0.0087 -0.0396 0.0876 -0.0464 87 O23 3d0 0.0538 0.0525 0.0869 0.0175 -0.0286 0.0738 0.0111 -0.0091 -0.0020 0.0184 88 O23 3d1+ 0.0689 0.0167 -0.2115 -0.0252 -0.0275 0.0164 -0.0603 -0.0910 0.0382 0.0403 89 O23 3d2+ -0.0041 -0.0253 -0.0159 -0.2111 0.0938 -0.0938 0.0390 -0.0167 0.0292 0.0178 90 N12 1s 0.0120 0.0651 -0.0073 0.0002 -0.0974 -0.0290 0.0312 0.1896 -0.0297 -0.1077 91 N12 2px 0.3043 0.4823 0.1795 -0.1041 0.2863 -0.2279 -0.1253 0.2035 -0.1489 0.0245 92 N12 2px 0.2151 0.2934 0.8511 0.4130 0.4494 0.2228 -0.5012 -0.1519 -0.3756 -0.5623 93 N12 2py 0.1013 -0.1346 -0.3519 -0.2716 -0.0984 0.2435 -0.0469 -0.0158 -0.0197 -0.1221 94 N12 2py -0.1760 -0.5335 -0.7296 -0.3120 0.1616 0.9699 -0.1130 -0.5675 -0.7013 0.1216 95 N12 2pz -0.2191 -0.0467 0.2059 0.3047 -0.1733 -0.3136 0.1091 0.0361 0.2830 -0.0110 96 N12 2pz -0.4482 -0.0461 0.6470 0.5802 -0.1166 -0.4182 0.4848 -0.7462 0.6541 0.4413 97 N3 1s -0.0022 0.0376 -0.0194 0.0041 -0.0286 -0.0263 -0.0032 -0.0099 0.0135 -0.0392 98 N3 2px -0.0061 0.0464 0.0408 0.0278 -0.0219 0.0340 -0.0074 -0.0477 -0.0514 0.2411 99 N3 2px 0.0312 -0.1252 0.0001 -0.1078 0.0188 -0.1271 0.1516 0.0962 0.1570 1.1657 100 N3 2pz 0.0072 -0.1040 0.0455 0.0040 0.0931 0.0712 0.0122 0.0575 0.0113 0.0863 101 N3 2pz -0.0440 0.4827 -0.3935 -0.0072 -0.3307 -0.3373 0.1586 -0.6712 0.3525 0.6388 102 N45 1s -0.0150 0.0391 0.0723 -0.0143 -0.0375 0.1025 -0.0292 -0.1426 0.0219 -0.2951 103 N45 2px -0.4624 -0.1620 0.0849 -0.3782 -0.2948 -0.1123 -0.4332 -0.1038 0.0155 0.1029 104 N45 2px -0.3614 -0.1130 -0.6780 0.1132 -0.5228 -0.3648 -0.9130 0.3220 0.3589 0.0954 105 N45 2py -0.2162 0.2748 0.1296 0.0256 0.2333 0.1361 0.1397 0.1893 0.0754 -0.0959 106 N45 2py -0.0687 0.0139 0.2301 0.2105 0.7889 0.3256 0.2891 1.0686 0.9523 0.2771 107 N45 2pz -0.4848 0.1233 0.0514 -0.1271 0.1410 0.0542 -0.0897 0.3286 0.2789 0.1407 108 N45 2pz -0.7591 0.2636 0.6187 -0.0838 0.4715 0.6673 -0.4984 -0.0100 0.5757 -0.5524 109 N6 1s -0.0148 0.0268 -0.0296 0.0345 -0.0055 0.0308 0.0496 -0.0424 -0.0417 -0.1938 110 N6 2px 0.0738 -0.1861 0.2479 -0.0614 0.0089 -0.0372 0.0598 -0.0167 -0.0148 -0.0611 111 N6 2px -0.1096 -0.0045 0.0582 0.0693 0.2920 0.0006 0.5297 -0.3735 -0.3978 -0.0873 112 N6 2pz -0.0150 0.1991 -0.1978 0.0181 -0.0800 0.0131 -0.1817 0.0774 0.0874 0.1682 113 N6 2pz -0.1552 0.3816 -0.6696 0.3003 0.1217 0.2458 -0.4045 -0.1667 0.3368 -0.2139 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0028 0.0051 -0.0001 -0.0044 0.0020 0.0002 -0.0015 -0.0109 0.0133 0.0207 2 FE1 1s 0.0847 0.0607 -0.0281 0.0207 0.0505 0.0253 -0.0156 0.0602 -0.0312 -0.0461 3 FE1 1s -0.1558 -0.1268 0.0641 -0.0310 -0.0905 -0.0449 0.0490 -0.1298 0.0671 0.1124 4 FE1 1s 0.4029 0.6785 -0.2460 0.0712 0.2142 0.3879 -0.7488 1.2769 0.3796 -0.2102 5 FE1 1s -0.9056 -0.7350 -0.0811 -2.1824 -4.3853 -2.0944 -2.3991 -4.7245 3.2844 -3.0288 6 FE1 1s 0.6439 0.0147 0.0646 0.1643 -0.4433 0.1288 0.0942 -0.4062 -0.1927 -0.3079 7 FE1 2px -0.0005 0.0140 0.0053 -0.0298 -0.0024 0.0423 -0.0044 -0.0157 0.0426 0.0281 8 FE1 2px -0.0040 -0.0010 -0.0068 0.0078 -0.0023 -0.0030 0.0012 0.0007 0.0131 0.0023 9 FE1 2px 0.0078 0.0175 0.0254 -0.0533 0.0012 0.0648 -0.0105 -0.0255 0.0254 0.0367 10 FE1 2px -0.1826 -0.0262 -0.1662 0.3816 0.0593 0.0667 0.3326 0.1820 -0.1730 -0.3525 11 FE1 2px 0.4071 -0.1302 -0.0711 -0.3590 -0.0657 -1.2850 -0.5494 0.2019 1.0049 -0.6721 12 FE1 2pz -0.0273 0.0304 -0.0059 -0.0266 0.0119 -0.0037 -0.0311 -0.0355 0.0675 -0.0206 13 FE1 2pz 0.0222 -0.0228 0.0119 0.0092 0.0026 0.0015 0.0003 -0.0037 0.0193 -0.0010 14 FE1 2pz -0.0714 0.0913 -0.0421 -0.0573 0.0061 -0.0083 -0.0445 -0.0307 0.0276 -0.0297 15 FE1 2pz -0.0314 -0.7558 0.2354 0.2445 0.0078 0.0315 0.4818 -0.0667 -0.5022 0.0619 16 FE1 2pz -1.8332 -0.1302 0.3302 0.0566 1.7767 0.8131 1.1936 0.8897 -0.5932 1.6011 17 FE1 3d0 0.0008 -0.0014 0.0015 0.0013 -0.0038 -0.0017 -0.0058 0.0047 0.0062 0.0031 18 FE1 3d0 -0.0101 0.0053 -0.0202 -0.0410 0.0169 0.0160 0.0257 -0.0523 -0.0622 -0.0247 19 FE1 3d0 1.3003 0.6768 0.2806 1.3627 0.2758 -0.3490 0.0830 0.9976 1.2696 0.9415 20 FE1 3d1+ 0.0093 -0.0189 0.0068 0.0019 0.0058 -0.0026 -0.0028 0.0069 -0.0036 -0.0119 21 FE1 3d1+ -0.0492 0.1155 -0.0174 -0.0128 -0.0236 0.0236 -0.0218 -0.0515 0.0065 0.0600 22 FE1 3d1+ -0.4027 -0.2558 0.1814 -0.4012 -0.1899 -0.3868 0.7564 0.2132 0.1386 0.2374 23 FE1 3d2+ -0.0105 0.0141 -0.0053 -0.0125 -0.0030 0.0003 0.0054 -0.0043 0.0030 0.0036 24 FE1 3d2+ 0.0766 -0.0874 0.0247 0.0709 0.0228 0.0334 -0.0428 0.0174 -0.0110 -0.0184 25 FE1 3d2+ -0.4345 0.1203 -0.1096 -0.1938 -0.1949 -1.4469 0.7049 0.5384 0.0996 -0.3895 26 FE1 4f0 -0.0202 0.0035 -0.0019 -0.0081 0.0002 0.0044 -0.0001 -0.0005 0.0013 0.0011 27 FE1 4f1+ -0.0087 0.0009 -0.0015 0.0124 -0.0012 -0.0057 0.0063 0.0043 0.0028 -0.0012 28 FE1 4f2+ -0.0018 -0.0020 0.0100 0.0038 -0.0007 0.0009 0.0026 0.0030 0.0048 -0.0001 29 FE1 4f3+ -0.0001 0.0033 0.0001 0.0022 -0.0022 -0.0021 0.0042 -0.0032 0.0033 0.0070 30 FE2 1s -0.0083 -0.0011 -0.0007 -0.0044 0.0151 -0.0050 0.0035 0.0028 -0.0034 0.0158 31 FE2 1s 0.0390 -0.0222 0.0146 -0.0084 -0.1445 0.0299 -0.0408 0.0080 0.0121 -0.0297 32 FE2 1s -0.0287 0.0448 -0.0159 0.0256 0.2796 -0.0615 0.1008 -0.0331 -0.0268 0.0682 33 FE2 1s -0.4686 0.1949 -0.1909 -0.6578 -0.8323 0.3199 -0.8975 0.1460 0.4934 -1.0078 34 FE2 1s -0.7074 0.7437 -0.0805 1.5773 5.4709 1.1456 1.6813 4.6661 -1.6507 3.2347 35 FE2 1s 0.0641 -0.1132 0.1319 0.1637 0.1452 0.5355 0.5186 0.3238 -0.6100 0.3806 36 FE2 2px 0.0115 0.0151 0.0034 -0.0072 -0.0031 0.0342 0.0176 0.0255 0.0075 -0.0342 37 FE2 2px -0.0086 -0.0022 0.0109 -0.0019 -0.0003 -0.0015 -0.0012 0.0022 0.0040 -0.0113 38 FE2 2px 0.0261 0.0197 -0.0251 -0.0001 -0.0027 0.0476 0.0259 0.0295 -0.0018 -0.0118 39 FE2 2px -0.1300 -0.1094 0.4326 0.0430 0.0619 0.2183 0.0481 -0.1798 -0.0375 0.1054 40 FE2 2px -0.3316 -0.4982 -0.6098 0.0348 0.1388 0.1148 -0.4715 0.0871 -0.1464 0.1815 41 FE2 2pz 0.0634 -0.0056 0.0001 0.0156 -0.0420 -0.0041 0.0241 -0.0595 -0.0527 -0.0473 42 FE2 2pz -0.0602 -0.0001 -0.0021 -0.0049 -0.0107 0.0044 -0.0026 0.0014 -0.0161 -0.0097 43 FE2 2pz 0.2037 -0.0002 0.0101 0.0319 -0.0144 -0.0183 0.0433 -0.0884 -0.0181 -0.0370 44 FE2 2pz -1.6463 -0.1234 -0.1489 -0.5328 0.1786 0.2575 -0.3485 0.5716 0.0857 -0.0266 45 FE2 2pz 0.6332 -0.3042 -0.1014 0.6105 0.4415 0.8594 0.4670 1.5936 -1.3831 0.6394 46 FE2 3d0 -0.0129 0.0015 -0.0043 -0.0053 0.0112 -0.0004 -0.0031 0.0006 0.0016 -0.0024 47 FE2 3d0 0.0651 -0.0207 0.0260 0.0313 -0.0376 0.0113 0.0063 0.0417 -0.0271 0.0472 48 FE2 3d0 -1.4572 -0.2381 -0.0407 -0.6164 -0.3496 -0.1448 0.3213 -1.6170 0.4609 -1.3593 49 FE2 3d1+ -0.0087 0.0112 0.0243 -0.0088 -0.0033 -0.0073 0.0004 0.0022 -0.0088 0.0042 50 FE2 3d1+ 0.0490 -0.0786 -0.1330 0.0681 0.0275 0.0579 -0.0244 -0.0300 0.0406 -0.0213 51 FE2 3d1+ -0.0802 0.0700 0.2634 -0.9123 -0.1852 -0.3611 0.7099 0.3931 0.2758 0.1056 52 FE2 3d2+ -0.0015 0.0101 0.0177 -0.0055 -0.0003 -0.0014 -0.0040 0.0026 -0.0076 0.0025 53 FE2 3d2+ 0.0078 -0.0647 -0.1107 0.0084 0.0029 0.0167 0.0491 -0.0021 0.0597 -0.0149 54 FE2 3d2+ -0.0923 0.1107 0.4625 0.6221 0.1700 -0.1922 -1.2241 -0.5878 -0.5773 0.1631 55 FE2 4f0 0.0081 -0.0084 -0.0001 0.0026 -0.0026 -0.0024 0.0019 -0.0039 -0.0054 -0.0022 56 FE2 4f1+ -0.0065 -0.0007 0.0148 0.0134 0.0020 -0.0005 -0.0096 -0.0051 -0.0036 0.0005 57 FE2 4f2+ 0.0050 -0.0008 0.0009 -0.0132 -0.0014 -0.0071 0.0037 0.0008 -0.0010 0.0008 58 FE2 4f3+ -0.0148 -0.0007 0.0001 0.0000 0.0037 -0.0017 0.0043 -0.0049 -0.0012 -0.0007 59 H1 1s -0.0990 0.1555 0.1913 0.0321 0.0510 0.2738 -0.0726 0.2099 0.2162 -0.2383 60 H1 1s 0.5935 -0.7999 -0.8481 -0.1874 -0.2262 -1.7637 0.1749 -1.0664 -1.2617 1.3007 61 H23 1s 0.1045 -0.0297 -0.3222 -0.1837 -0.0728 -0.2151 -0.3136 0.0683 0.1233 0.0168 62 H23 1s -0.0025 -0.3446 1.5821 0.8230 0.5875 1.5440 2.0028 -0.4307 -1.1184 0.1687 63 O1 1s -0.0410 0.0331 0.0554 0.0499 0.0107 0.2555 0.1486 -0.0712 0.2054 0.0365 64 O1 1s -0.1065 0.1372 0.2386 0.1731 0.0636 0.9978 0.3691 -0.0294 0.6962 -0.0614 65 O1 2px 0.0049 0.0072 0.0305 0.0119 0.0032 -0.0170 0.0067 -0.0132 -0.0096 0.0143 66 O1 2px -0.0940 0.0338 -0.0881 -0.0284 0.0027 0.2130 -0.0757 0.1744 0.1809 -0.2116 67 O1 2px -0.8103 1.0890 1.1596 0.3464 0.2733 2.5453 0.4544 0.8379 1.2803 -1.0590 68 O1 2pz 0.0148 0.0074 -0.0090 0.0095 0.0134 -0.0091 0.0185 0.0185 -0.0224 -0.0266 69 O1 2pz -0.0555 -0.0441 0.0750 -0.0459 -0.1058 0.0554 -0.1229 -0.0942 0.1670 0.2206 70 O1 2pz 1.0059 0.3549 0.1930 1.2491 1.2263 0.6716 -0.4389 1.0545 -0.8890 0.7691 71 O1 3d0 0.0260 0.0183 -0.0008 -0.0304 -0.0056 0.0322 0.0060 0.0075 0.0094 -0.0011 72 O1 3d1+ 0.0166 0.0105 0.0138 0.0014 -0.0002 -0.0123 -0.0060 -0.0091 -0.0004 -0.0115 73 O1 3d2+ 0.0334 0.0011 0.0035 -0.0118 -0.0069 -0.0029 0.0170 -0.0101 -0.0245 0.0127 74 O23 1s 0.0516 0.0646 0.0678 0.1639 0.0095 -0.3079 0.0431 -0.1247 0.2110 -0.1187 75 O23 1s 0.1572 0.1898 -0.0054 0.2434 -0.0371 -1.0730 -0.1623 -0.2547 0.5933 -0.3220 76 O23 2px 0.0543 0.0342 -0.0332 -0.0224 -0.0279 -0.0082 -0.0043 -0.0003 -0.0202 0.0096 77 O23 2px -0.1322 -0.2184 0.1875 0.2077 0.1357 0.0162 0.0898 -0.0423 0.0112 -0.0148 78 O23 2px 0.2918 0.3099 1.2408 0.6416 0.1398 1.1395 1.5677 -0.3517 -1.7507 0.2797 79 O23 2py -0.0720 0.0479 0.0024 0.0057 -0.0245 -0.0071 -0.0508 0.0280 0.0215 -0.0105 80 O23 2py 0.4146 -0.2994 0.1004 0.0349 0.1674 0.1439 0.4191 -0.1778 -0.2235 0.0632 81 O23 2py 0.5566 -0.5680 1.1668 0.6829 0.3623 2.2757 1.8420 -0.1631 -1.2838 0.3537 82 O23 2pz 0.0440 0.0407 0.0016 -0.0164 0.0204 0.0070 -0.0026 -0.0475 0.0062 -0.0078 83 O23 2pz -0.1941 -0.2389 0.0237 0.1412 -0.1690 -0.0235 0.0325 0.3387 -0.0330 0.0939 84 O23 2pz 2.2359 1.4989 -0.1743 0.9509 1.7400 -0.6754 0.8878 2.3078 0.6757 1.2319 85 O23 3d2- 0.0234 -0.0314 0.0123 0.0576 -0.0041 -0.0079 0.0203 -0.0209 -0.0427 0.0148 86 O23 3d1- 0.0171 -0.0044 0.0335 0.0294 0.0016 0.0143 -0.0341 0.0090 -0.0116 0.0096 87 O23 3d0 -0.0111 -0.0189 -0.0164 0.0316 -0.0057 -0.0448 -0.0162 -0.0049 -0.0133 0.0007 88 O23 3d1+ -0.0262 -0.0032 -0.0048 -0.0317 -0.0118 -0.0334 0.0537 0.0324 0.0155 -0.0032 89 O23 3d2+ -0.0348 0.0303 0.0157 0.0083 -0.0031 0.0241 -0.0036 0.0025 0.0100 0.0078 90 N12 1s -0.1486 1.2076 -0.4688 0.2703 0.1386 -0.0704 0.0428 0.1829 -0.3407 -0.1426 91 N12 2px -0.2401 -0.1467 0.1120 0.1388 0.0656 -0.3566 0.1688 0.3311 -0.2687 -0.4384 92 N12 2px 0.7464 0.4461 -0.2036 0.1123 -0.0059 1.1124 -0.5302 -0.7124 0.5091 1.1443 93 N12 2py 0.1267 0.2193 -0.1899 -0.2672 0.0647 0.2783 -0.2556 -0.1917 -0.1998 -0.0577 94 N12 2py -0.0432 -0.1363 0.3040 0.7465 -0.0499 -0.9103 0.7949 0.8617 0.5152 0.1816 95 N12 2pz -0.0814 0.1929 0.0465 0.3792 -0.1012 -0.1317 0.3007 0.0499 0.3538 0.3755 96 N12 2pz 0.2209 -0.1976 -0.3542 -0.8163 0.2091 0.5180 -0.7856 -0.2308 -1.4259 -1.1467 97 N3 1s 0.0214 0.0023 0.0032 0.0121 -0.0006 -0.0391 -0.0165 -0.0236 0.0405 0.0111 98 N3 2px -0.0515 0.0918 -0.1380 -0.0463 -0.0925 -0.0085 0.0558 -0.1038 0.0645 0.2627 99 N3 2px -0.6792 0.0825 -0.2216 -0.3992 -0.1498 0.0366 0.2233 -0.2638 -0.2128 -0.0101 100 N3 2pz -0.0650 0.0723 -0.0381 0.0087 -0.0401 0.0355 0.0673 -0.0851 0.0263 0.1757 101 N3 2pz 0.0197 -0.0742 -0.2214 -0.3983 -0.1089 -0.3295 -0.0914 0.0387 -0.0749 -0.3229 102 N45 1s -0.4012 0.3407 0.6197 -0.3633 -1.0335 -0.0773 -0.1883 0.1026 -0.1429 0.0358 103 N45 2px -0.1465 -0.0123 0.0646 0.2231 -0.0019 -0.0758 -0.3436 -0.1005 0.0259 0.0397 104 N45 2px 0.1537 0.0201 -0.0411 -0.7560 -0.2750 0.0787 1.1501 0.1561 0.0248 -0.2480 105 N45 2py 0.1183 0.0173 -0.0924 -0.3659 -0.2094 0.0426 0.1558 0.4078 -0.0289 0.1384 106 N45 2py -0.2995 -0.0039 0.3889 0.7116 0.1149 -0.1087 -0.6182 -1.3924 -0.0081 -0.5697 107 N45 2pz 0.1648 -0.1153 -0.2454 -0.2218 0.0664 0.0219 -0.0506 0.4766 0.0004 0.2060 108 N45 2pz -0.7645 0.2183 0.2467 0.4115 0.3408 -0.0946 0.1321 -1.4665 0.2486 -0.7340 109 N6 1s -0.3028 -0.2957 -0.6148 0.3187 -0.4247 0.2725 0.0119 -0.0254 0.0970 -0.1586 110 N6 2px 0.0894 0.0656 0.0146 -0.1886 0.0727 -0.0929 0.1700 -0.0938 0.1098 -0.0883 111 N6 2px -0.0104 0.0489 0.2233 0.3924 0.0461 0.1866 -0.4070 0.3507 -0.3428 0.4049 112 N6 2pz -0.0379 -0.0472 0.1210 0.1660 0.0494 0.0493 -0.3135 0.1727 -0.1688 0.1858 113 N6 2pz -0.1884 0.2357 -0.0370 -0.5353 0.0553 -0.2546 0.8956 -0.5428 0.5334 -0.5162 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0035 0.0296 -0.0298 -0.0305 -0.0054 0.0001 0.0116 0.0346 -0.1240 -0.7102 2 FE1 1s 0.0013 -0.0126 -0.0001 -0.0137 0.0024 -0.0161 -0.0015 0.0598 -0.1134 -0.7204 3 FE1 1s 0.0003 0.0499 -0.0443 0.0046 -0.0111 0.0370 0.0100 -0.0845 0.0548 0.4404 4 FE1 1s -0.0577 -0.3348 0.3543 -0.2014 0.0041 -0.1699 0.0142 0.2668 0.5052 -0.3873 5 FE1 1s -1.0022 3.2172 1.6687 0.6412 0.6389 -0.9605 0.5839 1.6215 -7.0346 0.5518 6 FE1 1s 0.0017 0.0011 -0.3161 -0.2240 -0.0180 -0.0257 0.2533 0.1611 -1.2434 0.1138 7 FE1 2px 0.0016 -0.1087 -0.0131 0.5560 -0.6079 0.5703 0.4496 0.5757 0.0698 -0.0019 8 FE1 2px 0.0014 -0.0559 -0.0089 0.3550 -0.4173 0.3962 0.3143 0.4149 0.0578 -0.0018 9 FE1 2px -0.0047 0.0001 0.0080 -0.1663 0.2449 -0.2439 -0.1969 -0.2795 -0.0515 0.0019 10 FE1 2px 0.2020 0.6648 0.2349 0.2667 0.0060 0.3102 0.2035 0.2546 0.2084 -0.0269 11 FE1 2px -0.0519 0.9816 -2.1859 -0.7270 0.0623 0.1254 0.2619 0.6895 1.3051 -0.0693 12 FE1 2pz -0.0135 0.1132 0.0925 -0.4486 -0.3626 0.5983 0.3824 -0.8293 0.0446 0.0073 13 FE1 2pz -0.0029 0.0575 0.0555 -0.2868 -0.2490 0.4118 0.2650 -0.5913 0.0338 0.0121 14 FE1 2pz -0.0084 0.0011 -0.0203 0.1402 0.1508 -0.2512 -0.1584 0.3898 -0.0294 -0.0227 15 FE1 2pz -0.0079 -0.2881 0.0541 -0.0778 -0.2451 0.4826 -0.0682 -0.5834 0.1212 -0.0099 16 FE1 2pz 0.1914 -1.1567 -0.7600 -0.0154 -0.1173 0.1824 -0.4300 -0.5887 3.3726 -0.2562 17 FE1 3d0 0.0010 0.0049 0.0056 -0.0019 -0.0017 0.0030 -0.0004 -0.0015 -0.0019 -0.0023 18 FE1 3d0 -0.0013 -0.0163 -0.0321 -0.0014 0.0098 -0.0312 0.0324 0.0136 0.0062 0.0296 19 FE1 3d0 0.0187 -0.0219 0.2925 -0.1259 0.0155 -0.1074 -0.1282 0.2945 0.1603 -0.0024 20 FE1 3d1+ 0.0022 0.0019 -0.0009 0.0063 0.0042 0.0022 0.0004 -0.0036 -0.0001 -0.0002 21 FE1 3d1+ -0.0137 -0.0218 -0.0189 0.0260 -0.0238 -0.0151 -0.0057 -0.0182 -0.0124 0.0016 22 FE1 3d1+ 0.0858 -0.3239 0.4356 0.1292 -0.0203 -0.1175 -0.1276 -0.2682 -0.3166 0.0125 23 FE1 3d2+ 0.0014 -0.0042 0.0029 -0.0007 -0.0008 -0.0005 -0.0003 0.0004 -0.0027 0.0005 24 FE1 3d2+ -0.0146 0.0254 -0.0057 -0.0334 0.0067 0.0035 0.0033 0.0209 0.0209 -0.0028 25 FE1 3d2+ 0.1968 0.0933 -0.4399 0.1212 -0.0289 0.0980 0.0980 0.0123 0.1362 0.0045 26 FE1 4f0 -0.0004 -0.0001 -0.0014 -0.0019 -0.0006 0.0027 -0.0040 -0.0005 0.0010 -0.0054 27 FE1 4f1+ 0.0018 0.0037 0.0001 0.0106 0.0030 0.0023 0.0006 -0.0038 -0.0016 0.0000 28 FE1 4f2+ -0.0019 0.0015 0.0009 -0.0037 -0.0020 -0.0005 -0.0001 0.0020 0.0024 -0.0003 29 FE1 4f3+ 0.0012 0.0006 -0.0020 -0.0011 -0.0003 -0.0006 -0.0003 0.0034 0.0002 -0.0022 30 FE2 1s -0.0055 0.0055 -0.0085 -0.0168 -0.0103 0.0139 -0.0006 0.0083 -0.1720 -1.5513 31 FE2 1s 0.0019 0.0003 0.0028 -0.0037 -0.0111 0.0261 -0.0312 0.0023 -0.1641 -1.6047 32 FE2 1s -0.0073 0.0101 -0.0223 -0.0135 0.0106 -0.0389 0.0612 0.0142 0.0814 1.0239 33 FE2 1s -0.2258 -0.0026 0.3390 0.0128 -0.0257 0.1229 -0.1198 -0.0802 -0.1900 -0.9368 34 FE2 1s 0.3865 -3.0491 -0.3710 -0.1937 -0.5611 0.8623 -1.1668 -1.5522 7.6335 -0.2179 35 FE2 1s 0.3601 -0.0080 -0.9153 -0.1212 0.0087 0.1418 0.0556 -0.1219 0.6394 -0.0483 36 FE2 2px -0.0821 0.1237 -0.1089 0.0053 -0.9947 -0.6461 -0.2902 -0.1669 -0.0455 0.0049 37 FE2 2px -0.0188 0.0586 -0.0652 0.0007 -0.6835 -0.4483 -0.2027 -0.1202 -0.0372 0.0035 38 FE2 2px -0.0664 0.0175 0.0209 0.0071 0.4060 0.2758 0.1272 0.0822 0.0337 -0.0023 39 FE2 2px 0.5688 -0.0220 0.5630 -0.0262 -0.2545 -0.3363 -0.2211 -0.1811 -0.0868 -0.0129 40 FE2 2px -0.5324 -2.9868 -0.1197 -0.1836 -0.2179 -0.0969 -0.0855 -0.4132 -1.5126 0.1403 41 FE2 2pz 0.0032 -0.0224 -0.0668 -0.0232 -0.1267 0.6554 -1.0437 0.0490 0.0426 -0.0130 42 FE2 2pz 0.0041 -0.0121 -0.0416 -0.0148 -0.0874 0.4542 -0.7278 0.0357 0.0325 -0.0218 43 FE2 2pz -0.0094 0.0037 0.0171 0.0070 0.0546 -0.2822 0.4538 -0.0194 -0.0274 0.0477 44 FE2 2pz -0.0646 -0.0891 0.0454 -0.0510 -0.1534 0.5360 -0.5425 -0.2454 0.1141 -0.3136 45 FE2 2pz 0.2311 -1.6293 -0.3954 0.1079 -0.1403 0.1200 -0.1471 -0.8595 3.6334 -0.4106 46 FE2 3d0 -0.0022 -0.0009 0.0021 0.0000 0.0009 -0.0027 0.0025 0.0014 0.0008 0.0044 47 FE2 3d0 0.0276 0.0112 -0.0229 -0.0120 -0.0156 0.0319 -0.0030 -0.0287 -0.0096 -0.0090 48 FE2 3d0 -0.7288 -0.3178 0.3787 0.2203 0.0536 0.0292 -0.1925 -0.1179 0.0422 -0.2577 49 FE2 3d1+ -0.0109 -0.0054 0.0003 0.0022 -0.0031 0.0005 0.0011 0.0001 -0.0016 0.0000 50 FE2 3d1+ 0.0792 0.0237 0.0108 -0.0203 0.0232 -0.0054 -0.0076 -0.0011 0.0069 -0.0003 51 FE2 3d1+ 0.0321 -0.7534 0.0228 0.0220 -0.0899 -0.1310 -0.1062 -0.2424 -0.3542 0.0233 52 FE2 3d2+ -0.0091 -0.0005 0.0025 -0.0019 -0.0015 -0.0005 -0.0002 0.0014 -0.0010 0.0002 53 FE2 3d2+ 0.0472 0.0034 -0.0172 0.0090 0.0161 0.0037 -0.0005 -0.0107 0.0043 -0.0012 54 FE2 3d2+ 0.2341 -0.7910 0.0994 -0.2006 -0.2086 -0.1321 -0.0383 -0.0135 -0.3134 0.0365 55 FE2 4f0 0.0001 -0.0016 0.0008 0.0018 -0.0016 0.0047 -0.0033 -0.0054 0.0019 0.0031 56 FE2 4f1+ -0.0002 0.0029 0.0034 -0.0010 0.0021 -0.0006 -0.0010 -0.0005 0.0013 -0.0003 57 FE2 4f2+ 0.0015 0.0005 -0.0012 -0.0017 0.0043 0.0014 0.0002 0.0005 0.0017 -0.0003 58 FE2 4f3+ -0.0014 -0.0007 -0.0007 0.0001 0.0003 -0.0003 0.0013 0.0003 -0.0036 -0.0037 59 H1 1s 0.0502 -0.0164 0.1174 -0.0003 -0.0168 -0.0053 -0.0242 0.0242 0.0269 -0.0056 60 H1 1s -0.3891 -0.2815 -1.1773 0.0259 -0.1251 0.0258 0.2146 -0.1530 -0.2569 0.1837 61 H23 1s -0.1890 -0.0588 -0.0072 0.0131 0.0351 -0.0034 -0.0248 -0.0134 0.0543 0.0001 62 H23 1s 1.2974 0.7141 0.1899 -0.0774 0.0160 0.0411 0.1680 -0.0258 -0.2749 0.2466 63 O1 1s -0.1633 0.0858 0.0878 0.0075 0.0483 0.0013 -0.0098 -0.0063 0.0208 0.0460 64 O1 1s -0.3965 0.3294 0.4155 0.0210 0.2047 0.0046 -0.0200 -0.0515 0.1021 0.1205 65 O1 2px -0.0135 -0.0036 -0.0042 0.0208 -0.0261 -0.0025 -0.0024 0.0023 -0.0002 0.0148 66 O1 2px 0.1181 0.0427 0.1324 -0.0801 0.0895 0.0093 -0.0573 0.0608 0.0276 -0.1509 67 O1 2px 0.4906 1.3407 2.4919 0.4123 0.2355 -0.0507 -0.3812 0.0847 0.4712 -0.2892 68 O1 2pz -0.0239 0.0121 0.0015 -0.0029 -0.0013 0.0070 0.0003 0.0002 -0.0057 0.0040 69 O1 2pz 0.1958 -0.0776 -0.0161 0.0034 -0.0226 -0.0549 -0.0583 -0.0753 0.0374 -0.0416 70 O1 2pz -0.3359 -0.9741 0.6181 -0.4290 -0.2509 -0.0263 -0.1848 -0.0792 -0.3359 0.1531 71 O1 3d0 -0.0138 -0.0055 -0.0042 0.0004 0.0012 0.0001 -0.0086 0.0066 -0.0006 -0.0020 72 O1 3d1+ -0.0041 0.0191 -0.0102 -0.0018 0.0021 -0.0027 0.0044 0.0079 0.0102 0.0067 73 O1 3d2+ 0.0009 -0.0031 -0.0053 0.0040 -0.0061 -0.0008 0.0021 -0.0015 -0.0030 0.0095 74 O23 1s -0.0055 -0.1651 -0.0576 -0.0366 -0.0421 -0.0129 0.0209 0.0093 -0.0067 0.1050 75 O23 1s -0.1220 -0.5893 -0.2256 -0.1066 -0.1957 -0.0519 0.1290 -0.0154 0.0224 0.2988 76 O23 2px 0.0115 0.0259 0.0534 0.0032 -0.0176 -0.0020 0.0043 0.0061 0.0031 -0.0153 77 O23 2px 0.0014 -0.0990 -0.2402 -0.0288 0.0558 0.0083 0.0469 -0.0635 -0.0207 0.1472 78 O23 2px 1.5699 1.6109 1.8102 0.4091 0.0577 -0.0047 0.0398 -0.1621 -0.1165 0.1480 79 O23 2py -0.0316 -0.0251 -0.0318 0.0047 -0.0222 0.0004 0.0101 -0.0015 -0.0093 -0.0244 80 O23 2py 0.2761 0.1635 0.1348 -0.0323 0.0411 -0.0056 0.0659 -0.0472 0.0321 0.2433 81 O23 2py 1.0104 1.1239 0.0858 0.0924 0.0968 0.0889 0.2386 -0.1417 -0.2583 0.2908 82 O23 2pz 0.0325 0.0061 -0.0069 -0.0071 -0.0041 0.0061 -0.0032 -0.0035 -0.0018 0.0067 83 O23 2pz -0.1778 0.0132 0.0104 0.0296 0.0084 0.0920 0.0074 0.0003 0.0440 -0.0759 84 O23 2pz 1.1565 0.8292 -0.7912 -0.2011 -0.0307 0.4028 0.0050 0.1685 1.3951 0.1406 85 O23 3d2- 0.0099 0.0188 0.0104 0.0085 0.0126 0.0022 0.0015 -0.0095 -0.0045 0.0165 86 O23 3d1- 0.0050 0.0175 -0.0101 -0.0026 -0.0012 0.0123 0.0021 0.0041 0.0114 -0.0140 87 O23 3d0 0.0112 0.0020 0.0014 0.0048 0.0035 0.0016 -0.0156 0.0100 -0.0003 -0.0038 88 O23 3d1+ 0.0044 0.0120 -0.0141 0.0085 -0.0013 -0.0049 -0.0081 -0.0173 0.0041 -0.0078 89 O23 3d2+ -0.0134 0.0236 0.0441 0.0067 0.0110 -0.0005 -0.0058 -0.0040 0.0027 -0.0099 90 N12 1s 0.0467 -0.0705 -0.2391 0.0389 0.0346 -0.0168 0.0058 -0.0104 0.1787 -0.0126 91 N12 2px 0.0398 0.0049 -0.0151 -0.1925 -0.0576 0.0273 0.0476 0.1333 0.0334 -0.0038 92 N12 2px -0.0541 0.0237 0.3535 0.5311 0.1509 -0.0608 -0.1697 -0.4137 -0.1321 -0.0116 93 N12 2py 0.0183 0.0140 -0.0402 -0.0274 0.0042 0.0013 0.0143 0.0111 0.0335 -0.0067 94 N12 2py 0.0025 -0.1184 0.3244 0.1366 -0.0767 0.0866 -0.0536 -0.0897 -0.1337 -0.0108 95 N12 2pz -0.0456 -0.0679 -0.1170 0.0985 0.0153 0.0038 -0.0223 -0.0895 0.0675 -0.0064 96 N12 2pz 0.1243 0.1806 0.4671 -0.1751 -0.0744 0.0682 0.1351 0.1632 -0.4491 0.0275 97 N3 1s 0.0179 0.0891 -0.0899 -0.1398 0.0041 0.0288 0.0323 0.0765 0.1021 -0.0424 98 N3 2px -0.0778 -0.0768 0.2315 -0.6067 -0.1205 -0.0166 0.0287 0.4319 0.0886 0.0150 99 N3 2px 0.0319 0.0505 -0.0676 0.7067 0.1395 -0.0242 -0.0206 -0.4707 -0.2215 0.0125 100 N3 2pz -0.0215 -0.0421 0.1132 -0.3238 -0.0559 -0.0043 0.0139 0.2026 0.0702 -0.0050 101 N3 2pz -0.0038 0.1164 -0.3126 0.2250 0.0532 0.0099 0.0312 -0.1936 -0.1405 0.0104 102 N45 1s 0.0572 -0.1239 -0.0494 -0.0335 -0.0049 0.0263 -0.0253 -0.0031 -0.2216 0.0150 103 N45 2px 0.6340 -0.2277 -0.0156 -0.0406 -0.0595 -0.0335 -0.0037 -0.0093 -0.0506 0.0020 104 N45 2px -1.5045 0.8020 0.2130 0.2271 0.2354 0.0550 0.0365 0.0016 0.2921 -0.0906 105 N45 2py -0.0042 0.0571 -0.0230 -0.0021 0.0072 0.0100 0.0057 -0.0075 -0.0495 0.0035 106 N45 2py -0.0003 -0.1483 0.2218 0.0538 -0.0420 -0.1645 0.0216 0.0299 0.2624 -0.1333 107 N45 2pz 0.3961 -0.0056 0.0327 0.0104 -0.0152 0.0052 -0.0265 -0.0302 0.0884 -0.0099 108 N45 2pz -1.1238 -0.1253 -0.0247 -0.0639 0.0573 0.0690 0.0007 0.1447 -0.5573 0.1102 109 N6 1s 0.1186 0.2727 -0.0457 0.0056 0.0035 0.0229 -0.0020 0.0422 0.0034 -0.0032 110 N6 2px 0.1447 -0.1517 0.0320 -0.0015 -0.0168 -0.0186 -0.0158 -0.0196 -0.0135 0.0011 111 N6 2px -0.1642 0.6104 -0.0643 -0.0352 0.0041 0.0752 -0.0019 0.0797 0.0878 0.0560 112 N6 2pz -0.2094 0.0327 -0.0352 0.0029 -0.0012 0.0170 -0.0031 -0.0057 0.0260 -0.0008 113 N6 2pz 0.3959 0.1457 0.1847 0.0251 -0.0060 -0.0478 -0.0554 0.0305 -0.1016 0.0285 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5633 0.0100 -0.0700 2 FE1 1s -1.6268 -0.0009 -0.0875 3 FE1 1s 1.0509 0.0266 0.0773 4 FE1 1s -1.0434 -0.1908 -0.4258 5 FE1 1s 1.0670 0.8260 7.1738 6 FE1 1s -0.1708 0.0680 4.9597 7 FE1 2px 0.0012 -0.0107 0.0016 8 FE1 2px 0.0005 -0.0102 0.0011 9 FE1 2px 0.0008 0.0041 -0.0009 10 FE1 2px -0.0167 0.0012 0.0426 11 FE1 2px 0.0245 0.9062 0.2025 12 FE1 2pz 0.0021 0.0511 -0.0144 13 FE1 2pz 0.0124 0.0565 -0.0130 14 FE1 2pz -0.0414 -0.0739 0.0157 15 FE1 2pz 0.4803 0.3735 -0.1571 16 FE1 2pz -0.1048 -0.1437 -3.8903 17 FE1 3d0 0.0098 0.0029 0.0011 18 FE1 3d0 -0.0535 -0.0148 -0.0029 19 FE1 3d0 -0.3338 -0.1623 -0.2377 20 FE1 3d1+ 0.0000 -0.0057 0.0002 21 FE1 3d1+ -0.0011 0.0465 -0.0013 22 FE1 3d1+ 0.0150 -0.5635 -0.0203 23 FE1 3d2+ 0.0001 0.0037 0.0004 24 FE1 3d2+ 0.0003 -0.0312 -0.0032 25 FE1 3d2+ -0.0104 0.3698 0.0658 26 FE1 4f0 0.0011 0.0010 0.0002 27 FE1 4f1+ -0.0001 -0.0001 0.0002 28 FE1 4f2+ 0.0001 -0.0015 0.0001 29 FE1 4f3+ -0.0034 -0.0005 -0.0007 30 FE2 1s 0.7303 0.0699 0.0239 31 FE2 1s 0.7745 0.0889 0.0362 32 FE2 1s -0.5195 -0.0775 -0.0413 33 FE2 1s 0.5775 0.0919 0.3646 34 FE2 1s -0.9684 -0.8378 -7.1764 35 FE2 1s 0.2032 -0.0215 -4.9267 36 FE2 2px 0.0026 -0.0372 -0.0067 37 FE2 2px 0.0024 -0.0351 -0.0057 38 FE2 2px -0.0024 0.0389 0.0052 39 FE2 2px 0.0084 -0.3308 -0.0004 40 FE2 2px -0.0027 -0.5849 -0.3227 41 FE2 2pz -0.0047 -0.0008 0.0020 42 FE2 2pz 0.0009 0.0001 0.0011 43 FE2 2pz -0.0173 -0.0030 0.0028 44 FE2 2pz 0.3731 0.1045 -0.1119 45 FE2 2pz -0.1321 -0.2144 -3.9780 46 FE2 3d0 -0.0090 -0.0026 -0.0010 47 FE2 3d0 0.0594 0.0191 0.0058 48 FE2 3d0 0.2631 0.1751 0.1531 49 FE2 3d1+ 0.0000 0.0017 0.0000 50 FE2 3d1+ 0.0004 -0.0177 -0.0017 51 FE2 3d1+ 0.0039 -0.3160 -0.0407 52 FE2 3d2+ 0.0001 0.0038 0.0001 53 FE2 3d2+ -0.0004 -0.0288 -0.0003 54 FE2 3d2+ 0.0033 0.0768 -0.0870 55 FE2 4f0 0.0042 0.0024 0.0002 56 FE2 4f1+ 0.0001 -0.0013 0.0002 57 FE2 4f2+ 0.0001 0.0003 0.0009 58 FE2 4f3+ 0.0015 0.0002 0.0003 59 H1 1s -0.0031 0.0037 0.0033 60 H1 1s 0.0597 0.1850 -0.0244 61 H23 1s 0.0000 -0.0259 -0.0092 62 H23 1s 0.0786 0.0831 0.0858 63 O1 1s 0.0216 -0.0435 -0.0011 64 O1 1s 0.0585 -0.1641 0.0053 65 O1 2px 0.0047 0.0130 0.0001 66 O1 2px -0.0500 -0.0965 0.0005 67 O1 2px -0.0888 -0.4499 0.0752 68 O1 2pz -0.0093 0.0024 -0.0027 69 O1 2pz 0.1023 -0.0007 0.0155 70 O1 2pz -0.3080 -0.5655 -0.7541 71 O1 3d0 -0.0007 0.0021 0.0000 72 O1 3d1+ -0.0208 -0.0002 0.0043 73 O1 3d2+ 0.0030 0.0062 0.0003 74 O23 1s 0.0350 0.0567 -0.0108 75 O23 1s 0.0981 0.1995 -0.0436 76 O23 2px -0.0054 -0.0087 0.0002 77 O23 2px 0.0514 0.0448 -0.0021 78 O23 2px 0.0410 -0.0138 0.1428 79 O23 2py -0.0078 0.0019 0.0002 80 O23 2py 0.0809 0.0049 0.0092 81 O23 2py 0.1074 -0.2037 0.1099 82 O23 2pz -0.0166 -0.0096 -0.0044 83 O23 2pz 0.1889 0.0971 0.0228 84 O23 2pz -0.5959 -0.1958 -1.0336 85 O23 3d2- 0.0064 -0.0018 0.0009 86 O23 3d1- 0.0358 0.0070 -0.0047 87 O23 3d0 -0.0008 -0.0097 -0.0002 88 O23 3d1+ 0.0203 0.0064 0.0010 89 O23 3d2+ -0.0035 0.0017 0.0009 90 N12 1s -0.0224 0.0626 0.0085 91 N12 2px -0.0070 0.0084 0.0154 92 N12 2px -0.0475 -0.0629 -0.1161 93 N12 2py -0.0012 0.0055 0.0311 94 N12 2py -0.1060 -0.0306 -0.1708 95 N12 2pz 0.0036 0.0195 -0.0201 96 N12 2pz -0.0643 -0.0735 0.1782 97 N3 1s 0.0124 -1.0168 0.0165 98 N3 2px 0.0133 0.1637 -0.0276 99 N3 2px 0.0543 -0.2669 0.1041 100 N3 2pz 0.0079 -0.1141 -0.0117 101 N3 2pz -0.0214 0.0378 0.1268 102 N45 1s 0.0234 -0.0105 -0.0066 103 N45 2px 0.0019 0.0006 -0.0208 104 N45 2px 0.0260 -0.0267 0.1293 105 N45 2py 0.0010 -0.0180 -0.0156 106 N45 2py 0.0556 0.1478 0.1145 107 N45 2pz -0.0018 0.0023 -0.0019 108 N45 2pz -0.0217 0.0114 0.1204 109 N6 1s 0.0110 0.0291 0.0181 110 N6 2px -0.0015 -0.0101 0.0061 111 N6 2px -0.0278 0.0417 -0.0327 112 N6 2pz 0.0003 -0.0076 -0.0131 113 N6 2pz -0.0120 0.0155 0.1306 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9915 1.9899 1.9871 1.9869 1.9860 1.9817 1.9773 1.9756 1.9717 0.9981 1 FE1 2py -0.0034 -0.0913 -0.0220 0.0133 0.0556 0.0057 -0.0129 -0.0119 -0.0029 0.0011 2 FE1 2py -0.0221 -0.6016 -0.1460 0.0887 0.3721 0.0388 -0.0879 -0.0816 -0.0198 0.0078 3 FE1 2py -0.0108 -0.3179 -0.0749 0.0374 0.2229 0.0190 -0.0377 -0.0400 -0.0059 0.0008 4 FE1 2py -0.0140 -0.0388 0.0271 0.0382 -0.0523 -0.0133 0.0392 0.0102 0.0246 -0.0046 5 FE1 2py 0.0122 -0.1097 -0.0413 -0.0185 -0.2351 -0.0090 -0.0301 0.0022 -0.0090 -0.0215 6 FE1 3d2- -0.0011 -0.0054 -0.0070 0.0074 -0.0337 0.0003 -0.0368 -0.0148 0.0301 -0.4550 7 FE1 3d2- -0.0004 -0.0148 -0.0082 0.0042 -0.0421 -0.0027 -0.0279 -0.0053 0.0237 -0.1392 8 FE1 3d2- -0.0217 -0.0238 0.0355 0.0650 -0.0540 0.0127 0.0106 -0.0260 -0.0176 0.0204 9 FE1 3d1- 0.0016 -0.0109 -0.0144 0.0130 -0.0471 0.0130 -0.0321 -0.0434 -0.0163 0.1785 10 FE1 3d1- 0.0021 -0.0264 -0.0148 0.0092 -0.0697 0.0100 -0.0234 -0.0198 -0.0195 0.0581 11 FE1 3d1- 0.0102 -0.0914 -0.0399 -0.0394 -0.1995 0.0057 -0.0455 -0.0039 -0.0244 0.0259 12 FE1 4f3- 0.0001 0.0026 0.0006 -0.0004 -0.0017 -0.0002 0.0003 0.0004 0.0008 0.0020 13 FE1 4f2- 0.0001 0.0025 0.0012 -0.0008 -0.0020 -0.0001 0.0016 0.0014 -0.0014 0.0004 14 FE1 4f1- -0.0002 -0.0002 0.0004 -0.0002 0.0001 -0.0005 -0.0004 0.0014 0.0000 -0.0005 15 FE2 2py -0.0995 0.0076 -0.0389 -0.0273 -0.0020 0.0012 0.0123 -0.0104 -0.0015 0.0006 16 FE2 2py -0.6576 0.0502 -0.2611 -0.1842 -0.0135 0.0080 0.0844 -0.0711 -0.0105 0.0041 17 FE2 2py -0.3457 0.0278 -0.1454 -0.1214 -0.0030 0.0059 0.0344 -0.0335 -0.0016 -0.0004 18 FE2 2py -0.0274 -0.0147 0.0142 0.0226 -0.0368 0.0092 -0.0428 0.0146 0.0101 -0.0013 19 FE2 2py -0.0875 0.0241 0.1345 0.2223 0.0478 -0.0052 0.0359 -0.0062 -0.0260 0.0109 20 FE2 3d2- -0.0042 -0.0083 0.0088 0.0034 0.0098 -0.6745 -0.0668 -0.1324 -0.1368 0.0475 21 FE2 3d2- -0.0101 0.0000 0.0193 0.0313 0.0095 -0.2390 -0.0082 -0.0527 -0.0389 0.0151 22 FE2 3d2- -0.0288 -0.0423 0.0381 0.0642 -0.0914 -0.0291 -0.0102 -0.0245 0.0006 0.0153 23 FE2 3d1- 0.0120 -0.0080 -0.0276 -0.0780 0.0056 -0.4625 -0.1145 -0.0325 -0.1056 0.0277 24 FE2 3d1- 0.0195 -0.0053 -0.0345 -0.0762 -0.0016 -0.1581 -0.0620 -0.0011 -0.0326 0.0066 25 FE2 3d1- 0.0542 -0.0354 -0.1086 -0.1517 -0.0819 -0.0062 -0.0573 0.0140 0.0286 0.0103 26 FE2 4f3- 0.0001 0.0000 -0.0003 -0.0004 -0.0001 0.0010 0.0000 0.0003 0.0010 0.0008 27 FE2 4f2- -0.0093 0.0008 -0.0044 -0.0027 -0.0002 -0.0006 0.0019 -0.0018 0.0015 -0.0004 28 FE2 4f1- 0.0044 -0.0005 0.0019 0.0007 0.0002 -0.0016 -0.0005 0.0016 -0.0002 -0.0002 29 H23 1s 0.0004 0.0137 -0.1218 0.1118 -0.0091 -0.0281 0.0057 0.2912 -0.0537 0.0115 30 H23 1s 0.0359 0.0514 -0.0469 -0.1167 0.1206 0.0245 0.0083 0.0453 -0.0005 0.0085 31 O1 2py -0.0149 -0.0197 0.0163 -0.0070 -0.0025 -0.0874 -0.0370 0.0811 0.5735 0.0758 32 O1 2py -0.0084 -0.0111 0.0088 -0.0182 0.0111 -0.0609 -0.0280 0.0679 0.4821 0.0607 33 O1 2py 0.0431 0.0517 -0.0553 -0.1193 0.1184 -0.0003 -0.0095 0.0291 0.1233 -0.0010 34 O1 3d2- 0.0007 0.0007 -0.0003 0.0000 0.0001 0.0014 0.0002 -0.0007 0.0032 0.0020 35 O1 3d1- 0.0004 -0.0007 -0.0003 -0.0003 -0.0005 0.0011 0.0001 0.0003 0.0009 -0.0006 36 O23 1s -0.0968 -0.1416 0.5142 -0.3733 0.0270 0.0153 -0.0001 0.1153 -0.0621 0.0187 37 O23 1s 0.1373 0.1980 -0.6333 0.3370 0.0485 -0.0277 -0.0127 -0.1530 0.1519 -0.0528 38 O23 2px 0.0290 0.0209 0.0213 -0.0502 0.0095 0.0706 0.0305 -0.3734 0.0509 0.6803 39 O23 2px 0.0264 0.0272 -0.0027 -0.0414 0.0203 0.0529 0.0197 -0.2935 0.0440 0.4697 40 O23 2px -0.0012 -0.0105 0.0166 -0.0084 -0.0187 0.0155 0.0014 -0.0505 0.0066 -0.0097 41 O23 2py 0.0319 0.0235 0.0586 -0.0646 -0.0074 0.0474 -0.0197 -0.6563 0.1393 -0.3720 42 O23 2py 0.0393 0.0423 0.0044 -0.0782 0.0362 0.0439 -0.0169 -0.5208 0.1155 -0.2508 43 O23 2py 0.0715 0.0891 -0.0653 -0.2168 0.1961 0.0336 -0.0061 -0.0708 0.0198 -0.0745 44 O23 2pz -0.0756 0.0910 0.0352 0.0609 0.0263 0.1122 -0.8697 0.0021 -0.0464 0.0447 45 O23 2pz -0.0673 0.0862 0.0550 0.0784 0.0599 0.0790 -0.6466 -0.0035 -0.0358 0.0336 46 O23 2pz 0.0524 -0.1110 -0.1087 -0.1463 -0.2409 -0.0219 -0.1120 0.0033 0.0315 0.0378 47 O23 3d2- 0.0032 0.0053 -0.0189 0.0144 -0.0003 -0.0002 0.0015 0.0172 -0.0025 -0.0035 48 O23 3d1- -0.0020 0.0031 0.0015 0.0022 0.0030 0.0003 0.0015 0.0019 0.0002 -0.0013 49 O23 3d0 0.0015 0.0007 0.0052 -0.0069 0.0017 -0.0021 0.0002 -0.0178 0.0043 -0.0007 50 O23 3d1+ -0.0021 0.0031 0.0017 0.0021 0.0030 -0.0026 -0.0001 0.0006 -0.0007 -0.0005 51 O23 3d2+ -0.0008 -0.0020 0.0111 -0.0087 0.0003 0.0039 -0.0003 -0.0124 -0.0011 -0.0051 52 N12 1s -0.0020 -0.0583 -0.0097 0.0103 -0.1232 0.0025 -0.0134 -0.0055 -0.0079 0.0089 53 N12 2px 0.0062 0.1459 0.0211 -0.0268 0.3144 -0.0065 0.0304 0.0138 0.0217 -0.0180 54 N12 2px 0.0082 0.1423 0.0143 -0.0365 0.3065 -0.0084 0.0267 0.0180 0.0172 -0.0191 55 N12 2py 0.0105 0.2471 0.0362 -0.0459 0.5341 -0.0111 0.0553 0.0235 0.0327 -0.0398 56 N12 2py 0.0121 0.3059 0.0435 -0.0503 0.6544 -0.0111 0.0594 0.0233 0.0403 -0.0581 57 N12 2pz 0.0089 0.2074 0.0299 -0.0384 0.4470 -0.0086 0.0441 0.0185 0.0226 -0.0289 58 N12 2pz 0.0061 0.2374 0.0418 -0.0252 0.5116 -0.0080 0.0607 0.0173 0.0407 -0.0467 59 N3 2py -0.0002 -0.0029 0.0011 -0.0007 -0.0041 0.0000 0.0027 0.0004 -0.0010 -0.0525 60 N3 2py -0.0025 0.0313 0.0139 0.0059 0.0676 0.0009 0.0098 -0.0038 0.0034 -0.1237 61 N45 1s -0.0452 0.0026 0.0682 0.1113 0.0046 -0.0073 0.0184 -0.0102 -0.0061 0.0033 62 N45 2px 0.1098 -0.0051 -0.1722 -0.2776 -0.0089 0.0095 -0.0438 0.0237 0.0138 -0.0065 63 N45 2px 0.1143 0.0051 -0.1752 -0.2828 0.0128 0.0307 -0.0342 0.0268 0.0075 -0.0120 64 N45 2py 0.1861 -0.0082 -0.2923 -0.4711 -0.0153 0.0315 -0.0755 0.0430 0.0238 -0.0146 65 N45 2py 0.2458 -0.0107 -0.3818 -0.6075 -0.0208 0.0388 -0.0840 0.0469 0.0312 -0.0185 66 N45 2pz -0.1550 0.0066 0.2425 0.3903 0.0125 -0.0322 0.0588 -0.0356 -0.0173 0.0113 67 N45 2pz -0.1693 0.0193 0.2747 0.4367 0.0410 -0.0142 0.0833 -0.0352 -0.0455 0.0077 68 N6 2py -0.0016 0.0003 0.0023 0.0036 0.0001 0.0079 0.0001 0.0014 0.0019 -0.0007 69 N6 2py 0.0223 -0.0095 -0.0372 -0.0557 -0.0212 -0.0052 -0.0112 -0.0005 0.0082 0.0010 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.9981 0.9981 0.9981 0.0202 0.0170 0.0155 0.0131 0.0113 0.0084 0.0064 1 FE1 2py -0.0038 -0.0034 0.0006 -0.0100 0.0019 -0.0118 -0.0006 -0.0310 -0.0306 -0.0066 2 FE1 2py -0.0276 -0.0241 0.0042 -0.0807 0.0169 -0.0993 -0.0054 -0.2690 -0.2746 -0.0615 3 FE1 2py -0.0086 -0.0063 0.0072 0.0250 0.0032 0.0359 -0.0007 0.1348 0.1875 0.0639 4 FE1 2py 0.0953 0.0550 -0.0153 0.1230 -0.0420 0.1628 0.0299 0.4651 0.2119 -0.0273 5 FE1 2py 0.1543 0.0808 -0.0701 0.0075 0.0034 -0.0303 0.0401 -0.0226 0.0656 -0.1571 6 FE1 3d2- 0.2569 -0.6862 0.1890 -0.0851 0.0120 0.0410 0.0517 0.0676 0.1850 0.2841 7 FE1 3d2- 0.0667 -0.2145 0.0528 0.0722 -0.0265 -0.0173 -0.0492 -0.0665 -0.2935 -0.4389 8 FE1 3d2- -0.0195 -0.0056 -0.0337 -0.0447 0.0126 -0.0152 -0.0178 -0.0715 -0.0965 -0.1470 9 FE1 3d1- 0.0182 0.1054 0.8632 0.0901 0.0532 -0.0269 0.0259 0.0700 0.1829 -0.4435 10 FE1 3d1- 0.0101 0.0373 0.2597 -0.0667 -0.0856 0.0615 -0.0358 -0.0726 -0.3063 0.8387 11 FE1 3d1- -0.1323 -0.0212 -0.0814 -0.0488 0.0398 -0.0726 -0.0103 -0.1347 0.0918 0.1011 12 FE1 4f3- 0.0004 0.0015 -0.0006 0.0012 0.0000 -0.0019 -0.0019 -0.0047 -0.0090 0.0022 13 FE1 4f2- -0.0013 -0.0011 -0.0015 -0.0055 0.0018 -0.0008 0.0028 -0.0011 0.0038 -0.0011 14 FE1 4f1- 0.0001 -0.0005 -0.0003 0.0020 -0.0010 -0.0039 0.0034 -0.0085 0.0053 -0.0031 15 FE2 2py -0.0012 -0.0012 -0.0002 -0.0110 0.0049 0.0134 0.0146 0.0168 -0.0453 -0.0219 16 FE2 2py -0.0085 -0.0087 -0.0013 -0.0900 0.0416 0.1119 0.1253 0.1483 -0.4118 -0.2071 17 FE2 2py -0.0017 -0.0016 0.0001 0.0303 -0.0020 -0.0388 -0.0649 -0.0763 0.2859 0.1712 18 FE2 2py 0.0107 0.0139 -0.0216 0.1112 -0.0166 -0.1472 -0.2112 -0.3261 0.4881 0.2476 19 FE2 2py -0.0373 -0.0243 0.0113 -0.0619 -0.0065 -0.0262 0.0290 0.0110 0.0622 0.0237 20 FE2 3d2- 0.0045 -0.0281 -0.0043 -0.2266 0.1475 0.2326 -0.6167 0.0083 0.0827 -0.1033 21 FE2 3d2- -0.0026 -0.0119 0.0015 0.2304 0.0887 0.2067 0.6141 -0.4345 0.0502 0.1096 22 FE2 3d2- -0.0074 0.0047 -0.0395 0.0319 0.0265 0.0297 0.0454 -0.0319 -0.0612 -0.0437 23 FE2 3d1- 0.0339 -0.0049 -0.0030 -0.1001 -0.3003 -0.5515 0.0448 0.4687 -0.1811 0.0658 24 FE2 3d1- 0.0177 0.0032 -0.0025 0.1711 0.0091 0.0020 0.5183 -0.2517 0.0694 0.0231 25 FE2 3d1- -0.0579 -0.0064 -0.0294 0.1048 -0.0044 -0.0699 -0.0538 -0.1365 0.1215 0.0722 26 FE2 4f3- 0.0002 -0.0004 -0.0001 0.0030 0.0000 0.0002 -0.0032 0.0025 -0.0056 0.0024 27 FE2 4f2- -0.0003 0.0002 -0.0001 0.0053 -0.0009 0.0027 -0.0065 -0.0011 -0.0003 -0.0037 28 FE2 4f1- 0.0002 -0.0001 -0.0001 0.0020 0.0003 0.0014 0.0037 0.0107 0.0039 -0.0161 29 H23 1s -0.0299 -0.0206 0.0385 -0.0667 -0.5594 0.2652 -0.0952 -0.1077 -0.0875 -0.0024 30 H23 1s -0.0606 -0.0472 0.0722 -0.0560 -0.4815 0.2332 -0.0953 -0.0630 -0.1439 0.0445 31 O1 2py -0.0078 0.0152 0.0209 -0.7850 0.0046 -0.0168 0.2817 -0.1052 0.2739 -0.0941 32 O1 2py -0.0039 0.0206 0.0251 0.4868 -0.0061 0.0009 -0.3255 0.1478 -0.3530 0.1888 33 O1 2py -0.0110 -0.0095 0.0468 0.2716 0.0036 0.0106 -0.1796 0.0868 -0.2535 0.1797 34 O1 3d2- -0.0008 -0.0001 0.0004 -0.0083 0.0080 -0.0025 -0.0487 0.0264 -0.1022 0.1353 35 O1 3d1- 0.0002 -0.0006 -0.0001 -0.0063 -0.0017 0.0000 -0.0331 0.0545 -0.0286 -0.1509 36 O23 1s -0.0637 -0.0638 0.0824 -0.1891 -0.3019 0.3648 -0.0703 -0.3689 -0.7987 -0.0619 37 O23 1s 0.2459 0.1668 -0.1303 0.1863 0.1352 -0.0076 -0.0728 -0.1117 -0.1078 -0.1376 38 O23 2px 0.2207 -0.4094 -0.1504 0.2382 -0.5381 0.1399 0.0433 -0.0471 0.3392 -0.2110 39 O23 2px 0.1219 -0.2880 -0.1219 -0.0152 0.1938 -0.0219 0.0186 0.0043 -0.2107 0.0889 40 O23 2px 0.2171 0.0744 -0.0468 -0.0211 0.0250 -0.0131 -0.0751 -0.0284 -0.1430 -0.0710 41 O23 2py -0.2390 0.2205 -0.0082 0.0188 -0.9219 0.2383 -0.0061 0.0470 0.3289 -0.1115 42 O23 2py -0.1952 0.1531 -0.0252 -0.0374 0.2923 -0.0616 -0.0196 -0.0451 -0.2418 0.0276 43 O23 2py 0.2340 0.0907 0.0178 -0.0634 0.0196 0.0267 -0.0663 -0.1172 -0.3062 -0.0098 44 O23 2pz 0.0542 0.0747 -0.1002 -0.0240 0.2011 0.8142 0.2912 0.7617 -0.0231 0.0176 45 O23 2pz 0.0763 0.0835 -0.0923 0.0158 -0.1326 -0.5685 -0.1866 -0.6351 0.0936 -0.1633 46 O23 2pz -0.1610 -0.0209 -0.0777 0.1271 -0.0144 -0.0815 0.0003 -0.0259 0.0292 -0.0860 47 O23 3d2- -0.0008 0.0014 0.0074 -0.0327 -0.0708 0.0694 -0.0585 -0.0550 -0.1329 0.0760 48 O23 3d1- 0.0022 -0.0024 0.0057 -0.0025 -0.0206 -0.0229 0.0088 0.0354 -0.0512 0.0410 49 O23 3d0 -0.0062 -0.0043 -0.0005 0.0222 0.0550 0.0014 0.0602 -0.0424 -0.0908 -0.1488 50 O23 3d1+ 0.0035 0.0015 0.0035 0.0070 -0.0093 -0.0166 0.0392 -0.0385 0.0022 0.1458 51 O23 3d2+ -0.0054 0.0049 -0.0020 -0.0163 0.0548 -0.0479 0.0144 0.0447 0.0467 0.0262 52 N12 1s -0.0184 -0.0029 -0.0194 -0.0189 0.0019 -0.0147 0.0083 -0.0432 -0.0313 -0.0143 53 N12 2px 0.0053 -0.0188 0.0603 0.0475 -0.0035 0.0292 -0.0181 0.0876 0.0291 0.0242 54 N12 2px 0.0134 -0.0125 0.0885 0.0174 -0.0237 0.0283 -0.0099 0.0291 -0.0251 0.1358 55 N12 2py 0.0732 0.0021 0.1030 0.0686 -0.0171 0.0608 -0.0248 0.1537 0.0673 0.0922 56 N12 2py 0.1221 -0.0120 0.1818 0.0358 -0.0559 0.0545 -0.0375 0.0040 -0.2073 0.1579 57 N12 2pz 0.0531 0.0013 0.0877 0.0424 -0.0139 0.0451 -0.0150 0.1117 0.0558 0.0989 58 N12 2pz 0.1132 -0.0056 0.1438 0.0558 -0.0467 0.0629 -0.0221 0.0595 -0.1636 0.0822 59 N3 2py 0.3004 0.1225 -0.0159 -0.0243 -0.0818 0.0210 -0.0112 -0.0913 -0.0554 -0.0693 60 N3 2py 0.6490 0.2411 -0.0201 -0.0391 -0.1409 0.0185 -0.0294 -0.1965 -0.1816 -0.2274 61 N45 1s -0.0011 -0.0046 0.0002 -0.0163 -0.0136 -0.0175 0.0486 0.0438 -0.0574 -0.0315 62 N45 2px -0.0044 0.0071 0.0010 0.0455 0.0316 0.0489 -0.0704 -0.1068 0.1082 0.0700 63 N45 2px -0.0004 0.0076 0.0108 -0.0055 0.0021 0.0111 -0.0470 -0.0124 0.0386 0.0140 64 N45 2py -0.0016 0.0161 0.0009 0.0558 0.0458 0.0608 -0.1792 -0.1608 0.2020 0.1109 65 N45 2py 0.0065 0.0224 -0.0001 0.0409 0.0234 0.0342 -0.0718 -0.0543 -0.0222 -0.0036 66 N45 2pz 0.0057 -0.0106 -0.0012 -0.0274 -0.0387 -0.0545 0.1605 0.1117 -0.1582 -0.0824 67 N45 2pz 0.0306 -0.0075 0.0076 -0.1121 -0.0195 -0.0065 0.0871 0.1014 -0.0459 -0.0364 68 N6 2py 0.0036 0.0016 -0.0005 -0.0077 -0.0046 -0.0116 -0.0342 0.0140 0.0040 -0.0030 69 N6 2py 0.0008 0.0037 -0.0090 0.0206 0.0077 0.0082 0.0015 -0.0180 -0.0400 -0.0121 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0063 0.0053 0.0048 0.0038 0.0036 0.0036 0.0034 0.0031 0.0030 0.0029 1 FE1 2py 0.0435 0.0437 0.0159 -0.0175 0.0090 -0.0321 -0.0059 0.0022 0.0056 0.0001 2 FE1 2py 0.4059 0.4179 0.1582 -0.1794 0.0892 -0.3308 -0.0609 0.0237 0.0588 0.0101 3 FE1 2py -0.3366 -0.3861 -0.1442 0.2100 -0.1013 0.3802 0.0750 -0.0266 -0.0701 -0.0020 4 FE1 2py -0.5718 -0.6347 -0.1783 -0.2016 0.3351 0.3228 0.0171 0.1742 0.0953 0.3087 5 FE1 2py 0.0331 -0.1862 0.0361 -0.1237 -0.1770 -0.1410 0.0495 -0.0600 -0.0243 -0.0916 6 FE1 3d2- 0.3496 -0.1801 0.1351 0.0435 0.0245 -0.0347 0.0197 0.0232 0.0804 0.0315 7 FE1 3d2- -0.6834 0.4208 -0.3278 -0.0508 0.0400 0.1330 -0.0403 -0.0506 -0.1894 -0.1012 8 FE1 3d2- 0.0562 0.0813 -0.0237 0.0795 -0.0891 0.0166 0.0824 0.0997 0.0950 0.0787 9 FE1 3d1- 0.2564 0.0060 0.0451 -0.0527 -0.0397 0.0375 0.0107 0.0036 -0.0666 0.0064 10 FE1 3d1- -0.5711 0.0989 -0.1482 0.2105 0.2356 -0.0065 -0.0080 -0.0049 0.1426 -0.0615 11 FE1 3d1- 0.2018 0.0918 0.1184 0.1252 -0.1160 -0.0396 0.0541 -0.1404 -0.0720 -0.0962 12 FE1 4f3- 0.0258 0.0067 -0.0306 0.0063 -0.0061 -0.0094 -0.0044 0.0287 0.0953 -0.0404 13 FE1 4f2- 0.0146 0.0129 -0.0207 0.0343 0.0001 0.0113 0.0008 0.0069 -0.0044 -0.0570 14 FE1 4f1- 0.0042 -0.0033 -0.0097 0.0552 0.0117 -0.0099 -0.0067 -0.0094 0.0223 -0.0395 15 FE2 2py 0.0042 -0.0542 0.0138 -0.0170 0.0362 -0.0012 -0.0270 -0.0174 0.0091 -0.0205 16 FE2 2py 0.0400 -0.5264 0.1397 -0.1772 0.3757 -0.0128 -0.2907 -0.1891 0.1023 -0.2184 17 FE2 2py -0.0381 0.4924 -0.1338 0.2149 -0.4136 -0.0048 0.3257 0.2290 -0.1225 0.2841 18 FE2 2py 0.1597 0.7125 -0.0479 -0.3118 -0.1305 -0.0788 0.6518 -0.2400 0.1147 -0.2036 19 FE2 2py 0.0080 0.1745 -0.0500 -0.0169 0.0359 0.0717 -0.4007 -0.0052 0.0664 -0.0034 20 FE2 3d2- 0.0021 -0.0379 -0.0205 0.0965 0.1802 -0.1450 -0.0676 -0.0871 0.0566 -0.0512 21 FE2 3d2- -0.0612 -0.0900 -0.0818 -0.1326 -0.2168 0.1271 0.2107 0.2040 -0.1621 0.1088 22 FE2 3d2- 0.0506 -0.1124 0.0406 0.0608 -0.0928 0.1205 0.0929 -0.2208 0.1066 -0.1904 23 FE2 3d1- 0.0447 0.1370 0.1177 -0.0605 -0.2487 0.2529 0.1054 -0.0068 0.0209 -0.0300 24 FE2 3d1- -0.0314 -0.0756 -0.1481 -0.0473 0.2668 -0.3019 -0.3360 0.0787 -0.0535 0.1477 25 FE2 3d1- 0.1260 0.1501 0.0220 -0.1399 -0.0308 -0.0317 0.0613 -0.2748 0.1259 -0.2862 26 FE2 4f3- 0.0104 -0.0069 -0.0327 -0.0079 0.0006 -0.0006 -0.0057 -0.0649 0.0290 0.0337 27 FE2 4f2- 0.0043 0.0015 0.0163 -0.0149 -0.0044 0.0243 -0.0063 -0.0244 0.0220 -0.0290 28 FE2 4f1- 0.0045 0.0190 -0.0038 0.0588 0.0001 0.0059 -0.0117 -0.0236 0.0132 -0.0349 29 H23 1s 0.0798 -0.0180 0.0852 -0.3819 0.0612 -0.0310 0.0179 0.0559 -0.1134 0.0023 30 H23 1s 0.0283 0.0199 0.0324 -0.1956 0.0334 -0.0116 0.0147 0.0355 0.0133 0.1026 31 O1 2py -0.1959 0.0508 0.0325 -0.0365 0.0014 0.0195 0.0276 0.0330 -0.1123 -0.0589 32 O1 2py 0.2893 -0.0826 -0.0054 0.1155 0.0089 -0.0384 -0.0553 -0.0578 0.1992 0.1072 33 O1 2py 0.1330 -0.0334 -0.0058 0.1096 0.1252 -0.0531 0.0223 0.1482 -0.2859 0.0269 34 O1 3d2- 0.1117 -0.0580 0.0488 0.2848 0.0190 -0.0594 -0.0279 0.3293 -0.7491 -0.0949 35 O1 3d1- -0.0865 -0.0287 -0.0401 -0.0002 -0.0456 -0.1971 0.0388 0.7909 0.1939 0.1548 36 O23 1s -0.0034 0.0073 0.2153 0.1068 -0.8367 0.3093 0.0843 -0.0610 0.2810 0.5499 37 O23 1s 0.0550 -0.0419 0.1760 -0.2418 -0.6743 0.2239 0.0914 -0.1308 0.3753 0.5630 38 O23 2px -0.2804 0.0996 0.9202 0.2974 0.2388 -0.0925 -0.0087 -0.0058 -0.1039 -0.0332 39 O23 2px 0.3874 -0.1457 -1.0113 -0.6551 -0.3025 0.0599 -0.0179 0.0121 0.1614 0.1142 40 O23 2px 0.1435 0.0031 -0.2673 -0.1906 -0.0182 0.1068 0.2106 0.0435 -0.1877 -0.0546 41 O23 2py 0.2940 -0.0703 -0.6657 0.1741 0.1331 -0.0519 -0.0603 -0.0320 -0.0103 -0.1675 42 O23 2py -0.0296 -0.0326 0.8667 -0.5786 -0.1632 -0.0528 -0.0021 0.0749 0.0150 0.3719 43 O23 2py -0.0131 0.0760 0.3111 -0.0642 0.1902 0.0954 0.3493 0.1135 -0.1795 0.0662 44 O23 2pz 0.2137 0.5636 0.0731 -0.0275 -0.1102 0.1301 0.0402 -0.0048 0.0084 -0.0218 45 O23 2pz -0.1316 -1.1410 0.0186 -0.0157 0.0581 -0.0953 0.0080 0.1068 -0.0474 0.1370 46 O23 2pz -0.0884 -0.9376 0.1090 0.0593 -0.1369 0.2200 0.0365 -0.1820 0.0662 -0.1110 47 O23 3d2- -0.0220 0.0035 0.2441 -0.5586 0.1182 -0.0036 0.1109 0.0077 -0.0326 -0.4100 48 O23 3d1- -0.0610 0.4522 -0.1184 0.0629 0.1442 -0.5604 -0.1883 -0.3602 -0.2482 0.3601 49 O23 3d0 -0.0350 0.0530 -0.0567 0.5515 -0.1611 0.1202 -0.0034 -0.1779 -0.0036 -0.8458 50 O23 3d1+ 0.0395 0.2934 0.0083 0.0604 0.1272 -0.1950 -0.1254 0.4162 0.5219 -0.6681 51 O23 3d2+ 0.0157 -0.0131 0.1685 0.5185 0.0358 -0.0543 -0.0612 -0.1074 0.4815 0.3384 52 N12 1s 0.0652 0.0650 -0.0140 0.0314 0.1773 0.1520 0.0282 0.0296 0.0065 0.0357 53 N12 2px -0.1707 -0.0962 -0.0165 -0.0493 -0.2746 -0.2282 -0.0560 -0.0460 -0.0118 -0.0644 54 N12 2px -0.1507 0.1175 -0.1068 0.0827 0.5059 0.4117 0.0817 0.0911 0.0741 0.1025 55 N12 2py -0.3151 -0.1811 0.0025 -0.0883 -0.4512 -0.4030 -0.0932 -0.0806 -0.0218 -0.1091 56 N12 2py -0.3347 0.2299 -0.1982 0.1983 0.8970 0.7775 0.1708 0.1296 0.0170 0.2266 57 N12 2pz -0.2446 -0.1555 -0.0004 -0.0566 -0.3685 -0.3294 -0.0728 -0.0689 -0.0057 -0.0888 58 N12 2pz -0.3231 0.1561 -0.1967 0.1215 0.7587 0.6167 0.1065 0.1924 0.0566 0.2207 59 N3 2py 0.0424 -0.0300 0.0176 0.1109 -0.0758 0.0018 -0.0193 -0.0255 0.0486 0.0356 60 N3 2py 0.0299 0.0246 0.0028 0.1293 -0.0622 0.0558 0.0013 0.0285 0.0612 0.0289 61 N45 1s 0.0023 -0.0435 -0.0159 0.0260 0.0573 -0.1148 0.2052 -0.0282 0.0068 -0.0123 62 N45 2px -0.0021 0.0847 0.0199 -0.0558 -0.1304 0.2042 -0.2837 0.0546 -0.0214 0.0145 63 N45 2px -0.0265 0.0042 -0.0349 0.0123 0.0504 -0.2004 0.7062 -0.0509 -0.0112 0.0866 64 N45 2py -0.0077 0.1610 0.0584 -0.0979 -0.2226 0.3599 -0.4862 0.0791 -0.0257 0.0051 65 N45 2py 0.0242 0.0026 -0.0271 0.0631 0.0624 -0.3500 1.3071 -0.1010 0.0256 -0.0870 66 N45 2pz 0.0054 -0.1350 -0.0438 0.0680 0.1872 -0.3043 0.4184 -0.0636 0.0152 -0.0077 67 N45 2pz -0.0554 -0.0371 -0.0036 -0.0106 0.0161 0.2310 -1.0229 0.2172 -0.0678 0.1856 68 N6 2py 0.0035 0.0065 0.0013 -0.0020 -0.0004 0.0058 -0.0034 -0.0094 0.0069 -0.0084 69 N6 2py 0.0338 0.0013 0.0202 0.0183 -0.0143 0.0101 0.0315 -0.1186 0.0361 -0.0733 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0029 0.0027 0.0025 0.0023 0.0022 0.0021 0.0021 0.0020 0.0020 0.0019 1 FE1 2py -0.0198 -0.0169 -0.0573 -0.0462 -0.0090 -0.0085 0.0021 0.0041 -0.0211 -0.0049 2 FE1 2py -0.2124 -0.1929 -0.6458 -0.5650 -0.1114 -0.1065 0.0266 0.0399 -0.2583 -0.0657 3 FE1 2py 0.2659 0.2465 0.7957 0.7276 0.1466 0.1366 -0.0357 -0.0502 0.3656 0.0820 4 FE1 2py -0.2310 -0.3532 -0.1939 -0.5052 0.1667 -0.0816 0.0084 0.1209 -0.5236 -0.1125 5 FE1 2py 0.0135 0.0071 -0.0671 -0.0706 0.0096 0.0550 -0.0110 -0.1722 -0.0437 0.4404 6 FE1 3d2- -0.1074 -0.1620 0.0538 0.0829 0.0112 0.0105 -0.0092 -0.0073 0.0206 0.0823 7 FE1 3d2- 0.2342 0.4066 -0.2049 -0.2462 -0.0665 -0.0334 0.0299 0.0211 -0.0543 -0.2415 8 FE1 3d2- -0.2141 -0.1959 0.0354 0.1895 -0.0702 0.0149 -0.0033 0.0488 0.1015 0.0528 9 FE1 3d1- 0.0607 0.0769 0.0859 0.0311 0.0039 -0.0006 -0.0023 -0.0205 -0.0210 0.0374 10 FE1 3d1- -0.1759 -0.1629 -0.3216 -0.1249 -0.0718 -0.0098 0.0147 0.0676 0.0700 -0.1644 11 FE1 3d1- 0.2951 0.2479 -0.1376 -0.0314 -0.0828 -0.0537 -0.0081 -0.1162 0.0279 0.1619 12 FE1 4f3- -0.0318 0.1817 -0.4300 0.6409 0.2724 0.0593 -0.0662 -0.0238 -0.5210 -0.0309 13 FE1 4f2- 0.0008 0.1933 -0.4336 0.2133 -0.0097 -0.0277 -0.0102 0.4505 0.6532 0.2405 14 FE1 4f1- -0.0259 0.0348 -0.2434 0.1246 -0.0598 0.0001 -0.0176 -0.8058 0.4003 -0.2833 15 FE2 2py 0.0128 -0.0076 -0.0099 0.0164 -0.0637 -0.0032 0.0048 0.0041 -0.0085 -0.0024 16 FE2 2py 0.1510 -0.0896 -0.1067 0.1999 -0.7738 -0.0357 0.0560 0.0577 -0.1102 -0.0373 17 FE2 2py -0.1739 0.1117 0.1492 -0.2589 1.0295 0.0511 -0.0735 -0.0750 0.1440 0.0505 18 FE2 2py 0.3048 -0.0221 -0.0393 0.3703 -0.8665 -0.0836 0.0400 0.0447 0.0031 -0.0407 19 FE2 2py -0.0455 -0.0913 0.0322 0.0556 0.0341 -0.0041 -0.0030 -0.0036 0.0517 -0.0520 20 FE2 3d2- 0.0473 -0.0486 -0.0020 -0.0349 0.1400 -0.0161 -0.0129 -0.0074 0.0220 0.0281 21 FE2 3d2- -0.1241 0.1516 -0.0151 0.0633 -0.3860 0.0556 0.0411 0.0166 -0.0740 -0.0529 22 FE2 3d2- 0.1128 -0.0773 0.0209 -0.0378 0.0589 -0.0753 -0.0119 -0.0362 -0.0727 0.1173 23 FE2 3d1- -0.0081 -0.0283 -0.0114 0.0429 -0.1305 -0.0137 0.0056 0.0025 -0.0158 -0.0291 24 FE2 3d1- 0.0109 0.0740 0.0736 -0.0644 0.3402 0.0291 -0.0217 0.0019 0.0582 0.0346 25 FE2 3d1- 0.1611 -0.0459 -0.0135 0.0155 0.1989 -0.1001 -0.0249 -0.0318 0.1203 -0.0024 26 FE2 4f3- -0.0654 0.0720 0.0315 -0.0645 -0.0964 0.0109 -0.9824 0.0184 0.0003 -0.0120 27 FE2 4f2- 0.0189 -0.0505 -0.0307 -0.0350 0.0368 0.4177 0.0004 0.0332 0.0365 -0.0587 28 FE2 4f1- 0.0029 -0.0440 -0.0592 -0.0857 -0.0549 0.8855 0.0173 0.0454 0.0032 -0.0517 29 H23 1s 0.0110 0.1142 0.0614 0.0148 0.0453 0.0459 -0.0042 -0.1142 -0.0038 0.2882 30 H23 1s 0.0333 -0.0327 0.1702 -0.0157 0.2109 -0.2023 -0.0006 0.3594 -0.0663 -0.6332 31 O1 2py 0.0082 0.0140 -0.0347 -0.0107 -0.0703 -0.0152 -0.0084 0.0183 -0.0505 -0.0271 32 O1 2py -0.0183 -0.0255 0.0537 0.0298 0.1488 0.0451 0.0023 -0.0550 0.1114 0.0775 33 O1 2py 0.0775 0.1615 -0.0035 -0.0469 0.0122 0.0144 0.0345 0.0048 0.0430 -0.0330 34 O1 3d2- 0.1404 0.2435 -0.0025 -0.0401 -0.0859 0.0086 -0.0317 0.0134 -0.1131 -0.1037 35 O1 3d1- -0.3223 -0.1652 0.0490 0.1263 -0.1722 0.0307 -0.0243 0.0118 0.0653 0.0264 36 O23 1s 0.3795 -0.2228 0.3863 0.2140 0.2968 0.1238 -0.0694 -0.3823 0.0013 0.9989 37 O23 1s 0.4106 -0.4421 0.4909 0.2153 0.3571 0.1674 -0.0899 -0.5437 -0.1147 1.4268 38 O23 2px 0.0594 -0.1591 -0.1314 0.0410 -0.0084 0.0044 -0.0705 -0.0504 0.0066 0.1532 39 O23 2px -0.0573 0.2156 0.3419 -0.0207 0.1619 -0.0587 0.0808 0.1649 -0.0503 -0.3494 40 O23 2px 0.0949 -0.1768 0.0612 0.0525 -0.0202 0.0035 0.0253 -0.1726 -0.0311 0.5752 41 O23 2py -0.1258 0.1499 -0.1394 -0.1458 -0.2545 0.0117 0.0667 -0.1098 -0.0929 0.2606 42 O23 2py 0.2589 -0.2684 0.4825 0.2838 0.7006 -0.0545 -0.1216 0.2372 0.1415 -0.4624 43 O23 2py -0.0325 0.3986 0.1299 0.0571 0.0124 0.0041 -0.0232 -0.1198 -0.0270 0.4667 44 O23 2pz 0.0204 0.0293 -0.0944 -0.0400 0.0175 -0.0452 -0.0032 0.0190 0.0506 -0.1364 45 O23 2pz -0.1522 -0.1362 0.2772 0.0620 -0.0476 0.0997 0.0066 -0.0822 -0.2433 0.3926 46 O23 2pz 0.1577 0.0361 -0.2230 -0.4038 0.4867 -0.1139 -0.0292 0.1254 -0.0767 -0.3395 47 O23 3d2- -0.6120 0.5778 0.3730 0.0419 0.1952 0.0960 0.0561 -0.0067 0.1016 -0.1404 48 O23 3d1- -0.2382 -0.1577 0.4491 0.6010 -0.3760 0.0667 0.0494 0.0279 0.0427 0.0779 49 O23 3d0 -0.6378 -0.3553 0.1079 0.0299 0.0284 -0.0895 -0.0093 0.0034 -0.0806 0.2039 50 O23 3d1+ 0.7353 0.1479 0.3014 0.0459 -0.0562 -0.0035 -0.0691 -0.0227 -0.0277 0.0647 51 O23 3d2+ -0.2586 0.9163 0.0652 -0.2744 -0.2979 -0.0075 0.1634 -0.0209 -0.1659 0.0334 52 N12 1s -0.0168 -0.0191 0.0433 0.0330 0.0194 0.0045 -0.0024 0.0113 0.0159 -0.0297 53 N12 2px 0.0304 0.0518 -0.0780 -0.0652 -0.0201 -0.0109 0.0094 0.0229 -0.0194 -0.0635 54 N12 2px 0.0438 0.0336 -0.0227 -0.0292 0.0419 -0.0396 0.0018 0.0896 -0.0584 -0.2275 55 N12 2py 0.0293 0.0502 -0.1776 -0.1563 -0.0555 -0.0145 0.0096 -0.0291 -0.0823 0.0823 56 N12 2py -0.0844 -0.1332 -0.0094 -0.0498 0.0581 -0.0350 -0.0033 0.0861 -0.0266 -0.1715 57 N12 2pz 0.0214 0.0328 -0.1396 -0.1072 -0.0452 -0.0086 0.0070 -0.0256 -0.0434 0.0534 58 N12 2pz -0.2024 -0.1892 0.0039 -0.0236 0.0517 -0.0003 0.0001 0.0550 -0.0467 -0.1367 59 N3 2py 0.0116 -0.0284 0.0512 0.0512 0.0449 -0.0365 0.0010 0.1816 0.0750 -0.4296 60 N3 2py -0.0516 -0.0148 0.0717 0.1035 0.0409 0.0005 -0.0019 0.0968 0.0919 -0.1992 61 N45 1s 0.0210 0.0015 0.0034 -0.0096 0.0484 0.0033 -0.0045 -0.0015 0.0127 -0.0039 62 N45 2px -0.0460 0.0113 -0.0083 0.0304 -0.1412 -0.0097 0.0060 0.0073 -0.0259 -0.0163 63 N45 2px 0.0182 0.0502 -0.0168 0.0448 -0.1847 0.0020 -0.0332 0.0520 -0.0134 -0.0996 64 N45 2py -0.0654 -0.0001 -0.0254 0.0626 -0.2722 -0.0147 0.0244 0.0081 -0.0502 -0.0085 65 N45 2py 0.1651 -0.0023 -0.0062 0.0728 -0.1744 -0.0030 0.0334 0.0035 -0.0094 0.0227 66 N45 2pz 0.0570 0.0053 0.0211 -0.0431 0.2045 0.0016 -0.0155 -0.0072 0.0394 0.0169 67 N45 2pz -0.1832 0.0043 0.0265 -0.0554 0.1814 0.0072 -0.0039 -0.0291 0.0049 0.0839 68 N6 2py 0.0039 -0.0091 -0.0041 0.0026 -0.0144 0.0019 -0.0034 -0.0022 -0.0014 0.0095 69 N6 2py 0.0104 -0.0135 0.0199 -0.0071 0.0687 -0.0021 -0.0352 -0.0326 0.0098 0.0728 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0014 0.0012 0.0008 0.0006 0.0006 0.0006 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0042 0.0127 0.0047 -0.0011 -0.0076 -0.0034 0.0019 -0.0001 -0.0011 0.0007 2 FE1 2py -0.0451 0.1990 0.0752 -0.0502 -0.1321 -0.0922 0.0418 0.0181 -0.0508 0.1409 3 FE1 2py 0.0846 -0.3770 -0.1086 0.1012 0.2797 0.1805 -0.1076 -0.0423 0.0974 -0.2948 4 FE1 2py -0.4165 1.7529 -0.5389 -0.4851 -1.5007 -0.7237 0.4390 0.2350 -0.3022 1.1261 5 FE1 2py -0.0133 -0.0642 0.0482 0.2254 -0.0142 0.0846 -0.1143 0.0821 0.2421 -0.3061 6 FE1 3d2- -0.0186 0.1199 0.0313 -0.0600 -0.0049 0.0010 0.0146 0.0180 0.0415 -0.0371 7 FE1 3d2- 0.0642 -0.5186 -0.0297 0.2589 0.0190 -0.0083 -0.0660 -0.0825 -0.1872 0.1637 8 FE1 3d2- 0.0482 0.2576 0.7131 -0.7616 0.5634 0.1991 0.0667 -0.0160 0.5498 -1.3995 9 FE1 3d1- -0.0164 0.2388 -0.0617 0.0213 0.0260 0.0155 -0.0036 0.0125 0.0131 0.0289 10 FE1 3d1- 0.0575 -0.9677 0.4231 -0.0477 -0.0827 -0.0890 0.0159 -0.0934 -0.1160 -0.1274 11 FE1 3d1- 0.1311 0.4993 0.0696 0.7001 1.1663 0.8288 -0.8445 -0.0653 -0.0700 0.3545 12 FE1 4f3- 0.0010 -0.0093 -0.0071 0.0068 -0.0056 -0.0024 0.0105 -0.0148 -0.0137 0.0009 13 FE1 4f2- -0.0215 0.1235 -0.0995 -0.0054 -0.0447 -0.0392 0.0406 0.0224 0.0015 0.0588 14 FE1 4f1- -0.0093 0.0985 -0.0896 -0.0488 -0.0407 -0.0030 0.0358 0.0095 0.0057 0.0101 15 FE2 2py -0.0026 -0.0115 0.0021 -0.0011 0.0091 0.0027 0.0024 0.0001 -0.0001 0.0008 16 FE2 2py 0.0861 -0.1315 0.0406 0.0071 0.1353 0.0457 0.0820 0.0343 0.0163 0.0928 17 FE2 2py -0.1900 0.2317 -0.0761 0.0049 -0.2890 -0.1072 -0.1781 -0.0673 -0.0331 -0.1831 18 FE2 2py 0.7852 -0.5531 -0.3610 -0.4059 1.8536 0.7879 0.4812 0.2857 0.3478 0.4017 19 FE2 2py 0.0262 -0.0988 0.1354 0.0769 0.0122 -0.0497 -0.0001 0.1310 0.0212 0.3687 20 FE2 3d2- 0.0096 -0.0393 0.0230 0.0292 0.0216 0.0951 0.0488 0.0228 0.0061 0.0453 21 FE2 3d2- -0.0497 0.0760 -0.0240 -0.0934 -0.1187 -0.4376 -0.1729 -0.0917 -0.0349 -0.1843 22 FE2 3d2- -0.2711 0.5616 0.2707 0.7953 -0.7369 1.1748 -0.1335 0.0659 0.0675 0.2819 23 FE2 3d1- -0.0522 0.0548 0.0202 0.0704 -0.1309 0.0189 -0.0959 -0.0253 -0.0241 0.0033 24 FE2 3d1- 0.2181 -0.1115 -0.2293 -0.3463 0.5799 -0.0328 0.3449 0.1055 0.1181 -0.0472 25 FE2 3d1- 0.2484 0.0122 -0.0620 0.3281 0.6570 1.4404 -0.1731 -0.0904 -0.1347 0.5560 26 FE2 4f3- 0.0004 -0.0041 0.0012 -0.0060 -0.0068 0.0066 -0.0023 0.0328 -0.0111 -0.0133 27 FE2 4f2- 0.8538 0.1254 0.1082 0.0840 -0.1857 -0.0196 -0.0472 -0.0171 -0.0015 -0.0451 28 FE2 4f1- -0.3972 -0.0285 -0.1059 -0.0465 0.0809 0.0772 0.0282 0.0108 0.0071 0.0223 29 H23 1s 0.0467 -0.1205 -0.7216 -0.7417 -0.3254 0.1594 -1.2291 -0.3253 -0.4389 -0.0572 30 H23 1s 0.2512 0.1253 -2.2850 0.2486 0.2449 0.3008 0.5498 0.4961 1.2092 -0.8513 31 O1 2py 0.0171 0.0556 0.0095 -0.1468 -0.0784 0.2253 0.1375 -0.0850 0.0701 -0.1920 32 O1 2py -0.0494 -0.1851 0.0208 0.3922 0.1750 -0.5946 -0.4085 0.1977 -0.1748 0.4731 33 O1 2py -0.0027 -0.3164 -0.2943 -0.2200 -0.1432 -0.0901 0.0901 -0.3669 -0.0460 -0.6252 34 O1 3d2- 0.0748 0.0906 -0.0658 -0.0457 0.0566 -0.0173 0.0943 0.0365 -0.0187 0.1353 35 O1 3d1- 0.0605 -0.1195 -0.0137 0.0772 0.0698 0.0919 0.0020 -0.0342 -0.0137 0.0555 36 O23 1s 0.2020 0.5645 0.0523 -0.6873 0.3449 -0.0108 1.1824 0.2174 -0.2179 1.0716 37 O23 1s 0.4645 0.8322 0.1351 -1.5008 0.5011 -0.1181 2.3592 0.3512 -0.7243 2.5522 38 O23 2px -0.0411 -0.2185 0.3479 0.0658 -0.0658 -0.1641 -0.0546 -0.0025 0.0217 0.1583 39 O23 2px 0.1789 0.7394 -1.3355 -0.4481 0.2494 0.5982 0.1759 0.0399 0.0486 -0.3863 40 O23 2px 0.0096 0.1750 0.0863 -0.3588 -0.3649 0.6238 0.0883 0.3387 0.7739 -0.2114 41 O23 2py -0.0162 -0.1428 0.6044 0.0651 -0.0842 -0.0244 0.0981 -0.0733 -0.1851 0.0120 42 O23 2py 0.1892 0.6725 -2.2352 -0.5300 0.3432 0.2623 -0.2972 0.2795 0.5812 -0.0167 43 O23 2py -0.0205 0.0473 -0.4097 -0.2520 -0.0301 0.2814 -0.1717 -0.1883 0.1086 -0.9368 44 O23 2pz 0.1115 -0.2281 0.1367 -0.1375 0.4229 0.1754 -0.0849 -0.0901 -0.0990 -0.0894 45 O23 2pz -0.5237 1.1387 -0.4605 0.4161 -1.7802 -0.7621 0.1915 0.2862 0.2528 0.3917 46 O23 2pz -0.3304 1.2114 0.2968 0.4832 -0.1377 1.1672 -1.1091 -0.6864 -1.1553 0.4476 47 O23 3d2- -0.0622 0.3318 0.4135 0.2452 0.2725 -0.0985 0.4903 0.1560 0.1428 0.1494 48 O23 3d1- -0.0810 0.5541 -0.0055 -0.0081 -0.1869 -0.0381 -0.1615 -0.0130 -0.0461 -0.0128 49 O23 3d0 0.1001 0.0543 -0.4652 -0.2685 -0.0113 -0.0033 -0.2221 0.0017 -0.0604 0.1232 50 O23 3d1+ -0.1181 0.4657 -0.0114 -0.0497 -0.1753 -0.1338 -0.0711 -0.0836 -0.0274 -0.0395 51 O23 3d2+ 0.1371 -0.0820 -0.3203 -0.2182 -0.1230 0.0606 -0.1576 -0.0473 -0.0578 0.0223 52 N12 1s -0.0051 -0.0260 0.0005 -0.0183 -0.0189 -0.0246 -0.0118 0.0048 -0.0102 0.0380 53 N12 2px -0.0059 0.0071 0.2127 -0.4275 -0.1118 0.0820 -0.1457 0.3671 0.5779 0.1197 54 N12 2px -0.0359 0.0394 -0.0949 -0.1715 -0.3871 -0.0685 -0.1074 0.3685 0.1694 0.8972 55 N12 2py -0.0013 0.1620 -0.0432 0.0301 -0.0355 -0.0058 0.3247 -0.1881 -0.2828 -0.2190 56 N12 2py -0.0461 -0.0272 -0.1739 0.0076 -0.4254 -0.1570 0.4504 -0.2197 -0.5108 0.1741 57 N12 2pz 0.0069 0.0631 0.1079 0.2375 0.3299 0.0812 -0.4628 -0.0019 0.0589 0.0754 58 N12 2pz -0.0517 0.0542 -0.0539 -0.1593 -0.1940 -0.3710 0.0663 -0.0060 -0.0037 -0.0079 59 N3 2py -0.0430 0.0840 0.2266 -0.2284 -0.0159 -0.0197 -0.0639 -0.1806 -0.3503 0.1136 60 N3 2py 0.0017 -0.1679 0.1751 -0.1441 0.0839 0.0567 0.0923 0.0351 0.3204 -0.6363 61 N45 1s 0.0075 -0.0204 -0.0041 0.0019 0.0069 -0.0282 -0.0108 -0.0073 -0.0067 0.0015 62 N45 2px -0.0305 0.0362 0.0383 0.1411 -0.2216 0.2870 -0.0169 -0.5790 0.3402 0.3556 63 N45 2px 0.0964 -0.1458 -0.0903 -0.2522 0.2038 -0.2682 0.0286 -0.5074 0.2043 0.2111 64 N45 2py 0.0009 0.0109 0.0046 -0.0614 0.1062 0.2453 0.1150 0.3862 -0.2683 0.0108 65 N45 2py 0.1106 -0.0943 -0.0986 -0.2326 0.2870 0.1792 0.0828 0.3025 -0.1976 -0.0107 66 N45 2pz 0.0455 -0.0290 -0.0824 -0.1032 0.1578 0.5045 0.1268 0.0233 -0.1395 0.2928 67 N45 2pz -0.0975 0.0326 0.0687 -0.1687 -0.2264 -0.1403 0.1263 0.1389 0.0105 0.0668 68 N6 2py 0.0285 -0.0264 -0.0383 -0.1616 0.2615 -0.1788 0.1343 -0.3483 0.1891 0.0555 69 N6 2py -0.0273 0.0974 0.0243 0.1230 0.0377 0.2534 0.0593 -0.3105 0.1677 0.1056 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 1 FE1 2py 0.0004 -0.0006 -0.0052 -0.0017 -0.0062 0.0087 -0.0003 0.0000 -0.0139 0.0227 2 FE1 2py -0.0980 0.0938 0.0904 0.0430 0.0595 -0.0915 -0.0124 -0.0022 0.0081 -0.0048 3 FE1 2py 0.1890 -0.2233 -0.1892 -0.1091 -0.1174 0.2094 0.0352 0.0065 -0.0316 0.0289 4 FE1 2py -0.3015 0.9817 0.6015 0.7720 0.9035 -1.3273 -0.7141 0.2797 -0.1023 -0.0281 5 FE1 2py -0.4015 -0.3506 0.9107 0.1626 0.2482 -0.8455 -0.4530 0.3404 1.4670 -0.7319 6 FE1 3d2- 0.0058 -0.0467 0.0200 0.0628 -0.0359 0.0133 -0.0296 -0.0153 0.0099 -0.0110 7 FE1 3d2- -0.0851 0.2106 -0.0939 -0.3818 0.1886 -0.0600 0.2061 0.0782 -0.0593 0.0572 8 FE1 3d2- 0.2239 -1.4258 0.6327 2.0618 -0.7295 0.5307 -0.8287 -0.7334 0.0390 0.1298 9 FE1 3d1- 0.0315 0.0368 -0.0300 -0.0217 0.0062 0.0020 0.0025 0.0061 0.0074 -0.0151 10 FE1 3d1- -0.2414 -0.1551 0.1664 0.0826 -0.0350 0.0227 0.0535 -0.0609 -0.0446 0.0951 11 FE1 3d1- 0.6426 -0.1408 -0.8555 -2.3059 -0.0197 0.7271 0.3756 0.5066 -0.2692 -0.3989 12 FE1 4f3- -0.0008 0.0117 0.0011 0.0034 0.0061 0.0132 -0.0055 0.0097 0.0202 0.0078 13 FE1 4f2- 0.0067 0.0357 0.0180 0.0295 -0.0023 -0.0207 -0.0131 -0.0096 0.0070 0.0096 14 FE1 4f1- 0.0163 0.0173 0.0110 0.0303 0.0025 -0.0179 -0.0057 0.0106 -0.0076 -0.0021 15 FE2 2py -0.0008 0.0010 0.0000 0.0003 0.0088 -0.0107 -0.0061 0.0074 -0.0012 0.0192 16 FE2 2py 0.0718 -0.0271 0.0609 -0.0304 -0.1409 0.1326 0.0691 -0.0270 0.0037 -0.0089 17 FE2 2py -0.1825 0.0467 -0.1477 0.0617 0.3043 -0.2868 -0.1537 0.0727 -0.0131 0.0411 18 FE2 2py 1.3857 -0.5387 0.5711 -0.1844 -1.3749 1.4588 0.4641 -0.0658 -0.1520 -0.2304 19 FE2 2py 0.3320 -0.2440 -0.0822 0.1821 -0.5981 0.6199 -0.1603 -0.3464 -0.3082 0.3718 20 FE2 3d2- 0.1572 -0.0075 0.0157 0.0080 0.0335 -0.0473 -0.0799 -0.0070 0.0017 -0.0088 21 FE2 3d2- -0.7129 0.0369 -0.1269 -0.0002 -0.1116 0.2290 0.4636 0.0163 -0.0116 0.0374 22 FE2 3d2- 0.6253 0.1380 0.3603 -0.9257 -0.2521 -1.0761 -2.4429 0.5261 0.0984 0.2253 23 FE2 3d1- -0.2090 -0.0036 0.0178 -0.0598 -0.0967 0.0389 0.0181 0.0132 -0.0021 0.0066 24 FE2 3d1- 0.9667 -0.0341 -0.0488 0.3190 0.4523 -0.1595 -0.0675 -0.0617 0.0126 -0.0505 25 FE2 3d1- 0.0684 0.2837 1.0556 -1.7716 -1.6188 0.4973 -0.4665 0.3064 0.0025 0.2629 26 FE2 4f3- -0.0044 0.0106 0.0025 -0.0010 0.0078 0.0142 -0.0045 -0.0009 -0.0088 -0.0160 27 FE2 4f2- -0.0635 0.0036 -0.0663 0.0029 0.0190 -0.0250 -0.0196 0.0082 -0.0099 -0.0012 28 FE2 4f1- 0.0449 0.0006 0.0321 -0.0053 -0.0212 0.0115 0.0091 0.0118 -0.0066 -0.0133 29 H23 1s 0.4717 -0.2812 -0.2585 -0.0268 -0.0909 0.0328 -0.6176 -0.9782 0.3432 -0.0811 30 H23 1s -0.2271 -0.1819 0.5481 0.6462 0.2950 -0.3035 0.3980 4.1377 -1.7108 0.4660 31 O1 2py 0.0409 0.2848 0.0386 0.0048 0.0049 0.0657 -0.0198 -0.0427 0.0215 0.0208 32 O1 2py -0.1586 -0.8057 -0.2269 -0.0759 0.0755 -0.1827 0.1593 0.1661 -0.0910 -0.1164 33 O1 2py -0.3004 1.6708 -1.0184 -0.7219 1.2717 1.1139 1.3265 0.2205 -0.1798 0.0564 34 O1 3d2- 0.0474 0.0031 0.1572 0.0613 -0.1385 -0.0806 -0.0401 -0.0412 0.0158 0.0199 35 O1 3d1- 0.0749 0.0187 0.0005 -0.1419 -0.0210 -0.0027 -0.0357 0.0425 0.0223 0.0251 36 O23 1s 0.6483 0.9325 0.7069 0.1466 -0.2654 -0.0794 0.5069 -0.3746 0.1517 -0.0426 37 O23 1s 1.1180 2.2205 1.7315 0.1997 -0.9126 -0.0383 1.2071 -1.4569 0.6498 -0.0913 38 O23 2px -0.1976 -0.0091 -0.0035 -0.0909 0.2116 0.3002 -0.0438 0.0097 0.0303 -0.0170 39 O23 2px 0.9304 0.0707 0.2207 0.4535 -0.6964 -0.9532 -0.1154 0.0000 -0.1211 0.1126 40 O23 2px 0.0759 -0.3146 1.1907 0.7501 0.7577 1.6828 -2.5197 1.9936 -0.3559 0.1054 41 O23 2py -0.1394 0.0767 -0.0844 -0.0875 -0.1233 -0.1196 0.2105 -0.1059 -0.0365 0.0098 42 O23 2py 0.9707 -0.2320 0.3505 0.4775 0.3897 0.2431 -0.8431 0.5101 0.0625 -0.0719 43 O23 2py 0.2839 -0.2274 -0.9628 0.1890 -0.0241 -1.2214 0.9842 2.8921 -2.7335 0.7435 44 O23 2pz 0.1185 -0.1123 0.2762 -0.1231 0.1432 -0.0069 0.0879 0.0058 0.0009 -0.0226 45 O23 2pz -0.7815 0.5827 -0.9835 0.5134 -0.3495 -0.2087 -0.4032 0.0689 -0.0184 0.1110 46 O23 2pz -0.5541 0.7769 2.3935 -3.0414 2.3146 -2.6595 -0.8668 1.0499 0.6169 -0.3482 47 O23 3d2- 0.1072 0.0972 0.0424 0.0291 0.1525 0.0585 0.0488 0.0578 0.0220 -0.0395 48 O23 3d1- -0.3212 0.0566 0.0947 -0.0937 0.0205 -0.0737 0.0139 0.0289 -0.0131 -0.0281 49 O23 3d0 0.1948 -0.0490 -0.0417 0.0087 0.0780 0.0229 0.0108 -0.0404 0.0070 -0.0629 50 O23 3d1+ -0.2545 0.0090 0.0410 0.1051 0.0291 -0.0306 0.0398 0.0120 0.0613 0.0298 51 O23 3d2+ -0.0347 0.0621 0.1706 0.0342 -0.0819 0.1129 -0.1602 -0.0426 0.0650 0.0280 52 N12 1s 0.0142 -0.0012 -0.0297 -0.0378 -0.0261 0.0905 -0.0246 0.0073 -0.6050 0.9734 53 N12 2px 0.0207 -0.1482 -0.1114 -0.3389 -0.0513 -0.2438 0.1561 0.1094 0.5962 0.3572 54 N12 2px 0.0201 0.3739 -0.3739 -0.8472 0.1063 -0.1584 0.2473 0.2054 -1.0236 -0.5180 55 N12 2py 0.0709 -0.4237 0.0249 -0.2561 0.0745 0.2491 -0.1338 -0.0866 -0.2543 -0.0050 56 N12 2py -0.0888 0.0740 0.1123 -0.2211 0.2329 -0.0791 -0.0251 -0.0284 0.0038 0.3020 57 N12 2pz 0.0004 0.4498 -0.0054 0.5096 -0.0891 -0.0171 -0.0484 0.0937 -0.2523 -0.0223 58 N12 2pz -0.2271 0.5533 0.1404 1.0601 -0.0932 -0.1407 0.0613 -0.3679 0.0927 0.3572 59 N3 2py 0.1923 0.0363 -0.2244 0.0849 -0.1784 0.1561 -0.0178 0.4284 0.2014 -0.0610 60 N3 2py -0.2233 -0.4182 0.5573 0.5448 0.0676 -0.2744 -0.1390 -0.9017 -0.3420 0.2224 61 N45 1s 0.0222 -0.0012 -0.0102 0.0347 0.0943 -0.0829 -0.0591 0.0172 0.0486 0.1508 62 N45 2px 0.1061 -0.2698 0.0258 0.2814 0.1954 0.0141 0.3016 -0.0834 -0.1129 -0.1095 63 N45 2px -0.1938 -0.3980 0.0335 0.4924 0.1567 0.1941 0.9620 -0.0796 0.1178 0.0483 64 N45 2py -0.2683 -0.0506 -0.3512 0.1677 0.2008 -0.1002 -0.2657 -0.0640 0.1997 0.3018 65 N45 2py -0.6091 -0.0227 -0.0355 -0.0254 -0.3270 0.3881 0.1788 0.0382 -0.2080 -0.4781 66 N45 2pz -0.4412 -0.1727 -0.2759 0.2425 0.1908 -0.0004 0.0916 -0.1136 0.1454 0.2687 67 N45 2pz -0.2395 -0.4413 -0.5987 0.9315 0.5843 -0.0330 0.0255 -0.1174 -0.2038 -0.4361 68 N6 2py -0.2417 0.0774 -0.2391 -0.1229 -0.0938 -0.1977 -0.3787 -0.0110 -0.1741 -0.3417 69 N6 2py -0.0966 0.1523 -0.0999 -0.4370 -0.4618 -0.2637 -0.6313 0.0971 0.2134 0.6215 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0020 -0.0119 -0.0080 0.0833 0.0063 0.0475 -0.5302 0.6409 0.9264 2 FE1 2py 0.0051 0.0005 -0.0006 0.0081 0.0024 0.0153 -0.3507 0.4344 0.6477 3 FE1 2py -0.0215 -0.0096 -0.0044 0.0928 -0.0001 0.0206 0.1863 -0.2456 -0.4063 4 FE1 2py 0.2771 0.2577 0.0601 -0.3787 0.3137 -0.1256 0.5163 0.0477 0.7982 5 FE1 2py 0.1273 -0.3299 0.2036 -1.9395 -2.1239 -0.6719 0.2543 0.0501 0.5121 6 FE1 3d2- 0.0014 0.0058 -0.0006 -0.0007 0.0033 -0.0044 0.0000 -0.0005 -0.0009 7 FE1 3d2- -0.0256 -0.0411 0.0057 -0.0004 -0.0517 0.0307 -0.0023 0.0102 0.0032 8 FE1 3d2- 0.0295 0.3349 0.3511 0.5888 1.4780 -0.0540 -0.0551 -0.0349 -0.1909 9 FE1 3d1- 0.0060 0.0029 -0.0123 -0.0015 0.0010 -0.0006 -0.0016 -0.0035 0.0006 10 FE1 3d1- -0.0571 -0.0272 0.0900 0.0023 0.0069 0.0013 -0.0092 0.0303 -0.0100 11 FE1 3d1- -0.1579 -0.0282 -0.7478 1.0529 -0.5004 0.4239 -0.0203 0.0021 -0.3335 12 FE1 4f3- 0.0003 -0.0015 0.0152 0.0057 0.0043 -0.0007 0.0005 -0.0011 -0.0017 13 FE1 4f2- 0.0067 -0.0013 0.0055 -0.0059 0.0072 -0.0001 -0.0017 -0.0019 0.0007 14 FE1 4f1- -0.0015 0.0079 0.0054 0.0019 -0.0064 0.0006 0.0027 -0.0018 0.0034 15 FE2 2py 0.0137 -0.0114 -0.0089 -0.0239 0.0052 -0.0978 0.2554 1.0672 -0.5874 16 FE2 2py -0.0116 -0.0051 -0.0038 -0.0071 -0.0001 -0.0161 0.1669 0.7299 -0.4170 17 FE2 2py 0.0465 0.0045 -0.0007 -0.0074 0.0065 -0.0938 -0.0822 -0.4268 0.2753 18 FE2 2py -0.3062 0.0117 -0.1902 0.5127 0.3834 0.7851 0.4460 0.2631 -0.2928 19 FE2 2py 0.4568 0.2167 -0.0890 0.5272 0.5642 0.3630 -2.9718 -0.1207 -1.7890 20 FE2 3d2- 0.0136 0.0179 0.0072 0.0018 -0.0037 0.0055 0.0013 -0.0012 0.0011 21 FE2 3d2- -0.1000 -0.1015 -0.0175 -0.0391 0.0259 -0.0301 -0.0119 0.0129 -0.0033 22 FE2 3d2- 0.8342 0.0622 -0.6510 0.7665 -0.7515 -0.4387 0.7896 -0.0774 0.5072 23 FE2 3d1- -0.0213 -0.0234 -0.0099 0.0044 -0.0033 -0.0072 -0.0042 0.0029 0.0001 24 FE2 3d1- 0.1176 0.1475 0.0663 -0.0313 0.0486 0.0582 0.0243 -0.0241 -0.0052 25 FE2 3d1- -0.0375 -0.6488 -0.8676 0.8822 -0.5958 0.4222 -0.4200 0.0414 -0.5175 26 FE2 4f3- 0.0138 -0.0210 0.0126 0.0041 0.0007 0.0008 -0.0003 0.0001 -0.0006 27 FE2 4f2- -0.0012 0.0105 0.0069 -0.0016 0.0057 -0.0020 -0.0039 0.0047 -0.0024 28 FE2 4f1- -0.0150 0.0035 0.0060 -0.0011 0.0067 0.0004 0.0020 -0.0025 -0.0008 29 H23 1s 0.0998 0.0568 0.0775 -0.0012 -0.1943 -0.2117 -0.1117 -0.0579 -0.0553 30 H23 1s -0.0665 0.0136 -0.6562 0.5980 1.7177 1.2726 1.5371 -0.0305 0.6354 31 O1 2py 0.0171 -0.0121 -0.0135 0.0018 0.0194 0.0094 0.0156 0.0011 0.0071 32 O1 2py -0.1014 0.0926 0.0499 -0.0438 -0.1296 -0.0581 -0.1173 -0.0141 -0.0552 33 O1 2py -0.2190 -0.4179 0.2129 0.0558 0.4620 0.4353 0.7527 0.0087 0.3369 34 O1 3d2- 0.0138 -0.0042 -0.0235 -0.0169 -0.0058 0.0032 -0.0168 0.0080 -0.0054 35 O1 3d1- 0.0004 0.0134 -0.0179 0.0191 -0.0284 -0.0009 0.0091 0.0017 -0.0072 36 O23 1s -0.0832 -0.1360 0.0607 -0.3937 -0.1671 0.1738 -0.1969 0.0412 -0.0820 37 O23 1s -0.2530 -0.4968 0.2129 -1.2447 -0.6995 0.3631 -0.8240 0.2180 -0.3242 38 O23 2px -0.0497 0.0029 0.0348 -0.0083 -0.0427 -0.0209 -0.0325 0.0240 -0.0082 39 O23 2px 0.2181 0.0217 -0.2179 0.0370 0.2700 0.1707 0.2251 -0.0607 0.0838 40 O23 2px 0.3773 -0.0052 0.2254 1.3259 1.2249 0.3214 1.3043 -0.0081 0.5580 41 O23 2py -0.0446 -0.0227 0.0105 -0.0024 -0.0120 -0.0122 -0.0052 0.0437 0.0099 42 O23 2py 0.2232 0.1214 -0.0615 0.0199 0.1706 0.1744 0.1144 -0.1339 0.0092 43 O23 2py -0.5419 0.4510 -1.0439 1.7487 2.9432 1.3750 3.8035 0.0080 1.7124 44 O23 2pz -0.0343 0.0032 0.0281 0.0166 -0.0065 0.0572 0.0057 0.0042 -0.0018 45 O23 2pz 0.2226 -0.0259 -0.1606 -0.1746 0.0591 -0.4260 -0.0557 -0.0526 0.1381 46 O23 2pz 0.0468 -0.1417 -0.0128 -0.3183 -2.6118 0.4443 1.5145 0.0406 1.2593 47 O23 3d2- 0.0144 0.0183 0.0274 -0.0120 -0.0138 0.0057 -0.0102 -0.0051 -0.0054 48 O23 3d1- -0.0004 -0.0367 -0.0147 -0.0216 -0.0338 -0.0151 0.0225 0.0035 0.0096 49 O23 3d0 -0.0205 0.0394 0.0239 -0.0305 -0.0182 0.0151 0.0040 -0.0030 0.0015 50 O23 3d1+ -0.0419 0.0243 0.0234 -0.0244 0.0267 -0.0149 0.0020 -0.0007 0.0131 51 O23 3d2+ 0.0280 -0.0510 0.0167 0.0063 0.0017 0.0020 -0.0148 0.0113 -0.0054 52 N12 1s -0.0101 -0.2136 0.6187 -0.5645 -0.3502 -0.1529 0.0503 -0.0227 0.0642 53 N12 2px 0.0778 -0.1417 0.4751 0.0881 0.2959 -0.0105 0.0025 -0.0037 0.0079 54 N12 2px -0.1323 0.1809 -1.0132 -0.1199 -0.8115 0.0797 -0.0144 0.0286 0.0137 55 N12 2py 0.1147 -0.1397 -0.3359 -0.5522 0.1211 -0.0548 -0.0135 0.0066 0.0407 56 N12 2py -0.2174 0.2883 0.7168 1.3497 0.0224 0.1929 0.1416 -0.0160 -0.0379 57 N12 2pz -0.1729 0.1976 0.2161 0.3296 -0.5702 -0.0177 0.0001 0.0070 -0.0118 58 N12 2pz 0.3026 -0.2656 -0.1544 -0.6594 1.7085 0.0111 0.0243 -0.0078 0.1255 59 N3 2py 0.0427 -0.0812 0.0026 -0.1168 -0.0844 -0.0215 -0.0022 0.0035 0.0070 60 N3 2py -0.1008 0.2434 0.1919 0.3105 0.4853 0.0299 0.0658 -0.0246 -0.0100 61 N45 1s -1.0196 -0.9609 -0.3135 0.1668 -0.0074 0.0208 -0.2555 -0.0363 -0.1638 62 N45 2px 0.4809 -0.6689 -0.0036 0.2610 -0.1350 -0.0694 0.0450 -0.0083 0.0052 63 N45 2px -1.1100 1.0897 0.2431 -0.7775 0.4630 0.2527 -0.0279 0.0810 0.0054 64 N45 2py -0.1996 0.1356 -0.2206 -0.0896 -0.0987 0.5053 -0.0852 0.0234 -0.0830 65 N45 2py 0.0409 -0.4433 0.2994 0.2360 0.2114 -1.0906 0.6795 -0.0165 0.4217 66 N45 2pz 0.3897 -0.0835 -0.2307 0.0465 -0.2400 0.5114 0.1396 0.0101 0.0392 67 N45 2pz -0.4600 0.4426 0.6843 -0.3201 0.7194 -1.1557 -0.7735 -0.0970 -0.2320 68 N6 2py 0.0061 -0.1339 0.3636 -0.1180 0.0804 0.3494 -0.0718 0.0187 -0.0511 69 N6 2py 0.1406 0.1258 -0.9047 0.5009 -0.3225 -0.8402 0.3413 -0.0794 0.2173 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4696 2.5008 0.4562 0.7797 1.8214 3.7702 0.0620 0.0188 0.0625 0.0310 2px 2.2695 2.1663 0.0000 0.0000 1.5144 2.4081 0.6099 0.1589 0.5930 1.1695 2pz 2.2900 2.3775 0.0000 0.0000 1.6477 3.4496 1.2315 0.7714 1.2327 0.6279 3d0 1.0235 2.0023 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.4591 0.9177 0.0000 0.0000 0.0034 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.6506 1.3643 0.0000 0.0000 0.0073 0.0091 0.0000 0.0000 0.0000 0.0000 4f0 0.0021 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0022 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0024 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2356 2.0650 0.0000 0.0000 1.8941 3.0891 1.7802 0.7721 1.7478 -0.0146 3d2- 1.0487 1.4154 0.0000 0.0000 0.0034 0.0131 0.0000 0.0000 0.0000 0.0000 3d1- 1.1124 0.8488 0.0000 0.0000 0.0033 0.0068 0.0000 0.0000 0.0000 0.0000 4f3- 0.0023 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0022 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5744 15.6727 0.4562 0.7797 6.8999 12.7626 3.6837 1.7212 3.6359 1.8138 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.81412629 0.00000000 -1.00546823 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.81299245 0.00000000 -1.00546823 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.56884643 0.00000000 3.68196115 -221.55407786 0.00000000 -462.05570818 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.52271744 0.00000000 3.68196115 -37.51630628 0.00000000 -5.25790981 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.23604659 0.00000000 5.52294173 120.75819944 0.00000000 -239.99424603 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.13560939 0.00000000 5.52294173 -15.62599266 0.00000000 32.76160205 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000391 0.00000762 0.00001152 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM 0.00269081 -0.00271596 -0.00002514 ATVX -0.00003130 -0.00003710 -0.00006840 AIVX 0.00028277 -0.00024165 0.00004113 VJAIP 0.00008693 0.00000000 0.00008693 VJAIM 0.00014962 0.00000000 0.00014962 BVATP 0.00021869 -0.00020585 0.00001284 BVATM -0.00054302 0.00054080 -0.00000222 BJATP -0.00004548 0.00000000 -0.00004548 BJATM 0.00004193 0.00000000 0.00004193 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: 0.00285487 -0.00265214 0.00020274 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6182 -4.6127 -3.0588 -3.0617 -3.0532 -3.0490 -1.7193 -1.5503 -1.1193 -0.9852 1 FE1 1s 0.4299 -0.0225 0.0011 0.0052 0.0004 -0.0002 0.0145 -0.0110 0.0297 0.0295 2 FE1 1s 0.7565 -0.0397 0.0022 0.0116 0.0020 0.0001 0.0306 -0.0228 0.0633 0.0612 3 FE1 1s 0.5162 -0.0268 0.0007 0.0023 -0.0037 -0.0017 0.0208 -0.0179 0.0473 0.0581 4 FE1 1s 0.0254 -0.0004 0.0022 -0.0069 0.0069 0.0053 -0.0652 0.0411 -0.0546 -0.0971 5 FE1 1s -0.0169 -0.0005 -0.0139 0.0015 0.0106 0.0018 0.0132 0.0092 0.0502 0.0054 6 FE1 1s 0.0000 -0.0001 -0.0002 -0.0001 0.0018 0.0007 0.0008 -0.0003 -0.0012 0.0078 7 FE1 2px -0.0008 0.0000 -0.0080 0.1102 0.0006 -0.0030 -0.0025 -0.0038 -0.0028 -0.0032 8 FE1 2px -0.0050 0.0002 -0.0525 0.7295 0.0041 -0.0199 -0.0170 -0.0265 -0.0199 -0.0225 9 FE1 2px -0.0047 0.0003 -0.0286 0.3969 0.0021 -0.0105 -0.0057 -0.0092 -0.0096 -0.0065 10 FE1 2px -0.0002 -0.0002 0.0006 0.0079 0.0022 -0.0024 0.0090 0.0186 0.0116 0.0244 11 FE1 2px 0.0000 -0.0005 0.0004 0.0004 0.0009 -0.0008 0.0022 -0.0017 0.0002 -0.0082 12 FE1 2pz -0.0002 0.0000 0.0830 0.0059 0.0706 0.0160 -0.0041 0.0028 -0.0072 -0.0020 13 FE1 2pz -0.0016 -0.0001 0.5488 0.0393 0.4669 0.1058 -0.0287 0.0197 -0.0510 -0.0143 14 FE1 2pz -0.0002 0.0000 0.3011 0.0213 0.2565 0.0581 -0.0112 0.0085 -0.0218 -0.0039 15 FE1 2pz -0.0049 0.0021 0.0047 0.0043 -0.0034 -0.0038 0.0189 -0.0195 0.0087 0.0035 16 FE1 2pz 0.0033 -0.0004 0.0008 -0.0003 -0.0035 -0.0008 -0.0065 -0.0019 -0.0163 -0.0257 17 FE1 3d0 0.0008 0.0000 -0.0016 0.0024 -0.0012 -0.0003 -0.0019 0.0016 -0.0164 0.0166 18 FE1 3d0 0.0020 -0.0004 -0.0022 0.0008 0.0028 0.0016 -0.0014 0.0018 -0.0093 0.0079 19 FE1 3d0 0.0034 0.0001 0.0055 -0.0026 0.0030 0.0017 -0.0082 0.0011 0.0043 0.0085 20 FE1 3d1+ -0.0007 0.0000 -0.0049 0.0007 -0.0041 -0.0010 -0.0081 -0.0126 -0.0176 -0.0167 21 FE1 3d1+ 0.0013 -0.0001 -0.0028 0.0011 -0.0020 -0.0010 -0.0062 -0.0110 -0.0081 -0.0133 22 FE1 3d1+ -0.0002 0.0011 0.0012 -0.0003 -0.0007 0.0020 0.0000 -0.0001 -0.0075 -0.0098 23 FE1 3d2+ 0.0001 0.0000 0.0017 -0.0061 0.0010 0.0003 0.0051 0.0086 0.0080 0.0165 24 FE1 3d2+ 0.0007 -0.0003 0.0009 -0.0035 0.0006 0.0004 0.0031 0.0058 0.0026 0.0096 25 FE1 3d2+ -0.0002 0.0015 0.0004 0.0023 -0.0010 0.0003 -0.0041 0.0027 0.0074 0.0128 26 FE1 4f0 -0.0001 0.0000 0.0013 0.0005 0.0010 0.0002 -0.0004 0.0002 -0.0001 -0.0011 27 FE1 4f1+ -0.0001 0.0000 -0.0014 -0.0011 -0.0013 -0.0002 0.0004 0.0005 0.0008 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0002 0.0002 0.0002 0.0000 -0.0004 -0.0007 -0.0004 -0.0005 29 FE1 4f3+ -0.0001 0.0000 0.0006 0.0010 0.0006 0.0001 -0.0005 0.0003 -0.0004 -0.0011 30 FE2 1s 0.0224 0.4315 0.0032 0.0003 -0.0030 0.0013 0.0144 -0.0108 0.0281 -0.0330 31 FE2 1s 0.0395 0.7630 0.0065 0.0007 -0.0074 0.0025 0.0306 -0.0224 0.0602 -0.0689 32 FE2 1s 0.0269 0.5110 0.0033 0.0000 0.0011 0.0016 0.0189 -0.0175 0.0439 -0.0633 33 FE2 1s -0.0009 0.0239 -0.0091 0.0014 -0.0013 -0.0035 -0.0539 0.0368 -0.0407 0.0970 34 FE2 1s 0.0092 -0.0078 0.0138 -0.0009 -0.0110 -0.0021 -0.0002 -0.0126 -0.0186 -0.0100 35 FE2 1s 0.0006 0.0010 0.0011 0.0001 -0.0023 -0.0008 -0.0003 -0.0011 -0.0050 -0.0038 36 FE2 2px 0.0000 -0.0004 0.0153 0.0040 -0.0414 0.1017 -0.0024 -0.0038 -0.0027 0.0036 37 FE2 2px -0.0001 -0.0027 0.1015 0.0267 -0.2746 0.6747 -0.0170 -0.0267 -0.0194 0.0256 38 FE2 2px -0.0001 -0.0025 0.0546 0.0142 -0.1468 0.3598 -0.0053 -0.0090 -0.0096 0.0104 39 FE2 2px 0.0000 -0.0004 0.0013 -0.0005 -0.0050 0.0129 0.0032 0.0187 0.0084 -0.0262 40 FE2 2px 0.0000 0.0001 0.0004 -0.0001 -0.0009 0.0006 -0.0009 -0.0016 0.0052 -0.0085 41 FE2 2pz 0.0001 0.0006 -0.0704 -0.0044 0.0747 0.0413 0.0042 -0.0029 0.0071 -0.0021 42 FE2 2pz 0.0004 0.0037 -0.4668 -0.0289 0.4949 0.2737 0.0292 -0.0199 0.0501 -0.0149 43 FE2 2pz 0.0000 0.0024 -0.2516 -0.0155 0.2665 0.1469 0.0108 -0.0080 0.0202 -0.0014 44 FE2 2pz -0.0026 0.0050 -0.0094 0.0015 -0.0006 -0.0005 -0.0116 0.0136 -0.0093 -0.0033 45 FE2 2pz 0.0023 -0.0009 0.0045 0.0002 -0.0040 -0.0014 0.0012 -0.0026 0.0024 -0.0270 46 FE2 3d0 -0.0002 0.0000 -0.0027 -0.0002 0.0019 0.0023 -0.0035 0.0044 -0.0846 -0.1224 47 FE2 3d0 -0.0004 0.0014 -0.0029 0.0001 -0.0024 0.0004 -0.0029 0.0025 -0.0339 -0.0405 48 FE2 3d0 -0.0022 -0.0038 -0.0040 0.0004 0.0022 -0.0043 0.0049 -0.0021 0.0201 -0.0438 49 FE2 3d1+ 0.0000 -0.0009 0.0019 0.0001 -0.0025 0.0014 0.0073 0.0145 0.0302 0.0017 50 FE2 3d1+ 0.0000 -0.0002 0.0012 0.0003 -0.0017 0.0013 0.0063 0.0121 0.0140 -0.0060 51 FE2 3d1+ -0.0002 0.0007 0.0004 -0.0004 -0.0010 0.0022 -0.0050 0.0015 -0.0019 -0.0004 52 FE2 3d2+ -0.0001 -0.0005 0.0001 0.0000 0.0003 -0.0018 0.0035 0.0069 -0.0119 -0.0415 53 FE2 3d2+ 0.0000 -0.0001 0.0000 0.0001 0.0003 -0.0008 0.0026 0.0060 -0.0036 -0.0184 54 FE2 3d2+ 0.0003 0.0000 -0.0003 0.0007 -0.0012 0.0023 -0.0014 0.0018 0.0096 -0.0022 55 FE2 4f0 0.0000 0.0001 -0.0053 -0.0003 0.0053 0.0035 0.0006 -0.0004 0.0001 -0.0015 56 FE2 4f1+ 0.0000 0.0000 -0.0005 -0.0001 0.0015 -0.0040 0.0003 0.0006 0.0008 0.0003 57 FE2 4f2+ 0.0000 -0.0001 -0.0017 -0.0004 0.0044 -0.0105 0.0006 0.0010 0.0005 -0.0008 58 FE2 4f3+ 0.0000 0.0000 0.0057 0.0003 -0.0058 -0.0040 -0.0006 0.0005 -0.0005 0.0012 59 H1 1s 0.0001 0.0002 0.0000 0.0001 -0.0001 -0.0001 -0.0035 0.1134 0.0299 -0.0030 60 H1 1s -0.0008 -0.0012 -0.0001 0.0001 -0.0001 -0.0015 0.0057 0.0097 0.0103 -0.0060 61 H23 1s 0.0003 0.0003 -0.0001 -0.0002 -0.0004 0.0000 -0.1510 -0.0128 0.2838 -0.0128 62 H23 1s -0.0013 -0.0013 -0.0002 0.0006 -0.0017 0.0011 0.0184 -0.0023 0.0283 0.0124 63 O1 1s -0.0006 -0.0009 0.0034 -0.0028 0.0010 -0.0049 0.0161 -0.4377 -0.0179 -0.0007 64 O1 1s -0.0005 -0.0012 -0.0032 0.0040 -0.0018 0.0001 -0.0171 0.5168 0.0172 -0.0027 65 O1 2px -0.0005 -0.0005 0.0034 -0.0025 0.0010 -0.0036 0.0028 0.0339 0.0615 -0.0068 66 O1 2px 0.0003 0.0002 0.0031 -0.0027 0.0019 0.0002 0.0006 0.0094 0.0478 -0.0080 67 O1 2px 0.0019 0.0015 -0.0013 -0.0019 0.0016 -0.0006 -0.0110 0.0215 -0.0061 0.0011 68 O1 2pz 0.0006 -0.0007 -0.0007 0.0027 -0.0015 -0.0043 0.0003 0.0022 0.0006 -0.0349 69 O1 2pz -0.0002 0.0008 -0.0015 0.0031 -0.0018 -0.0011 -0.0006 0.0029 0.0005 -0.0262 70 O1 2pz 0.0025 0.0002 0.0039 -0.0024 -0.0017 0.0024 -0.0023 -0.0026 -0.0046 0.0224 71 O1 3d0 0.0001 0.0001 0.0004 0.0005 -0.0001 0.0003 0.0004 -0.0061 -0.0008 0.0001 72 O1 3d1+ -0.0003 0.0003 0.0005 -0.0013 0.0009 0.0013 0.0000 -0.0001 0.0001 0.0016 73 O1 3d2+ 0.0002 0.0002 -0.0011 0.0005 -0.0002 0.0004 -0.0008 0.0171 0.0012 -0.0003 74 O23 1s -0.0010 -0.0016 0.0094 0.0043 -0.0031 0.0023 0.6536 0.0337 0.0525 0.0005 75 O23 1s -0.0017 -0.0019 -0.0042 -0.0022 -0.0012 -0.0010 -0.7368 -0.0461 -0.0826 0.0094 76 O23 2px 0.0006 0.0006 -0.0040 -0.0009 0.0008 -0.0002 0.0233 0.0117 -0.3513 0.0398 77 O23 2px -0.0002 -0.0003 -0.0025 0.0012 -0.0020 0.0020 0.0062 0.0030 -0.2768 0.0339 78 O23 2px -0.0020 0.0007 0.0008 0.0006 -0.0017 -0.0001 0.0262 0.0019 -0.0321 0.0293 79 O23 2py 0.0008 0.0009 -0.0073 -0.0037 0.0018 -0.0019 0.0416 0.0137 -0.6426 0.0155 80 O23 2py -0.0006 -0.0002 -0.0041 -0.0029 -0.0015 -0.0009 0.0090 0.0052 -0.5100 0.0205 81 O23 2py -0.0037 -0.0030 0.0014 0.0005 -0.0007 -0.0001 0.0517 -0.0029 -0.0609 0.0088 82 O23 2pz 0.0012 -0.0013 0.0010 -0.0029 -0.0071 0.0009 -0.0010 -0.0008 -0.0174 -0.8222 83 O23 2pz -0.0005 0.0014 -0.0008 -0.0018 -0.0026 0.0002 0.0018 0.0001 -0.0143 -0.6147 84 O23 2pz 0.0042 0.0031 0.0096 0.0002 -0.0017 -0.0008 -0.0072 -0.0044 -0.0255 0.0292 85 O23 3d2- 0.0004 0.0003 -0.0019 -0.0002 -0.0001 0.0004 -0.0232 -0.0008 0.0168 -0.0004 86 O23 3d1- 0.0005 -0.0005 -0.0001 -0.0014 -0.0024 0.0004 -0.0004 -0.0001 0.0015 -0.0025 87 O23 3d0 0.0002 0.0001 0.0008 -0.0004 0.0002 -0.0005 0.0072 0.0005 -0.0149 0.0021 88 O23 3d1+ 0.0003 -0.0003 -0.0002 0.0000 -0.0011 -0.0006 -0.0002 -0.0001 0.0008 -0.0019 89 O23 3d2+ -0.0002 -0.0002 0.0011 0.0012 -0.0004 0.0008 0.0152 0.0014 -0.0083 0.0004 90 N12 1s 0.0015 -0.0001 0.0011 0.0012 0.0011 0.0002 -0.0011 0.0009 -0.0049 -0.0158 91 N12 2px 0.0001 0.0000 -0.0010 -0.0007 -0.0010 -0.0002 0.0016 -0.0013 0.0112 0.0386 92 N12 2px -0.0002 -0.0002 -0.0012 -0.0025 -0.0008 -0.0011 -0.0015 -0.0073 0.0070 0.0348 93 N12 2py 0.0002 0.0000 -0.0018 -0.0014 -0.0017 -0.0004 0.0018 -0.0031 0.0187 0.0641 94 N12 2py -0.0002 0.0010 -0.0005 -0.0012 -0.0019 0.0002 -0.0025 -0.0021 0.0150 0.0603 95 N12 2pz 0.0002 0.0000 -0.0014 -0.0012 -0.0013 -0.0003 0.0017 -0.0028 0.0159 0.0542 96 N12 2pz -0.0011 -0.0003 -0.0034 -0.0009 -0.0027 -0.0009 0.0021 -0.0008 0.0115 0.0566 97 N3 1s 0.0006 0.0000 0.0004 -0.0009 0.0003 0.0002 -0.0001 0.0005 -0.0008 -0.0021 98 N3 2px -0.0001 0.0000 0.0006 -0.0009 0.0005 0.0001 -0.0006 0.0005 -0.0019 -0.0065 99 N3 2px -0.0015 0.0000 -0.0015 0.0009 -0.0009 -0.0004 0.0005 -0.0008 0.0015 0.0007 100 N3 2pz 0.0002 0.0000 -0.0004 0.0008 -0.0003 -0.0001 0.0011 -0.0006 0.0027 0.0104 101 N3 2pz -0.0016 0.0001 -0.0015 0.0024 -0.0015 -0.0001 0.0027 -0.0004 0.0001 0.0120 102 N45 1s 0.0000 0.0016 0.0012 0.0001 -0.0018 0.0005 -0.0013 0.0009 -0.0040 0.0159 103 N45 2px 0.0000 0.0001 -0.0010 -0.0001 0.0014 -0.0002 0.0015 -0.0014 0.0090 -0.0384 104 N45 2px -0.0003 -0.0017 -0.0025 -0.0010 0.0034 -0.0024 -0.0013 -0.0071 0.0049 -0.0298 105 N45 2py 0.0000 0.0001 -0.0019 -0.0002 0.0025 -0.0007 0.0021 -0.0032 0.0157 -0.0616 106 N45 2py -0.0003 -0.0025 -0.0035 0.0001 0.0034 -0.0005 0.0018 -0.0025 0.0166 -0.0622 107 N45 2pz 0.0000 0.0001 0.0015 0.0002 -0.0020 0.0007 -0.0021 0.0029 -0.0120 0.0550 108 N45 2pz 0.0002 -0.0019 0.0017 -0.0001 -0.0009 -0.0022 0.0038 -0.0027 -0.0050 0.0368 109 N6 1s 0.0000 0.0008 0.0003 0.0000 -0.0002 -0.0015 -0.0003 0.0007 -0.0021 0.0097 110 N6 2px 0.0000 0.0000 0.0007 0.0000 -0.0003 -0.0025 -0.0015 0.0015 -0.0093 0.0462 111 N6 2px 0.0002 0.0011 0.0010 0.0000 -0.0006 -0.0020 -0.0024 -0.0002 -0.0100 0.0486 112 N6 2pz 0.0000 0.0000 0.0004 0.0000 -0.0001 -0.0019 -0.0014 0.0010 -0.0067 0.0354 113 N6 2pz 0.0000 -0.0004 0.0007 -0.0001 -0.0001 -0.0019 -0.0012 -0.0007 -0.0051 0.0298 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9376 -0.8595 -0.8522 -0.8329 -0.8183 -0.7840 -0.7624 -0.9055 -1.0341 -0.9625 1 FE1 1s -0.0190 -0.0077 0.0046 0.0247 -0.0306 0.0009 0.0027 -0.0059 -0.0124 -0.0025 2 FE1 1s -0.0395 -0.0156 0.0086 0.0523 -0.0552 0.0014 0.0055 -0.0079 -0.0220 -0.0047 3 FE1 1s -0.0378 -0.0166 0.0129 0.0464 -0.0937 0.0024 0.0091 -0.0251 -0.0370 -0.0069 4 FE1 1s 0.0665 0.0119 -0.0101 0.0306 0.0497 0.0827 -0.1382 -0.0022 0.0017 -0.0042 5 FE1 1s -0.0270 0.1598 -0.1000 -0.2683 -0.1158 -0.2816 0.2879 0.0584 0.0134 -0.0132 6 FE1 1s 0.0019 -0.0020 -0.0159 0.0533 0.0132 0.0033 -0.0380 -0.0343 -0.0473 -0.0127 7 FE1 2px -0.0059 -0.0003 -0.0008 0.0060 -0.0035 -0.0009 0.0029 0.0002 0.0046 -0.0001 8 FE1 2px -0.0421 -0.0020 -0.0059 0.0428 -0.0249 -0.0067 0.0209 0.0010 0.0329 -0.0006 9 FE1 2px -0.0192 -0.0015 -0.0010 0.0246 -0.0223 0.0060 0.0038 0.0262 0.0280 0.0082 10 FE1 2px 0.0330 -0.0073 0.0130 -0.0524 0.0123 -0.0168 -0.0782 -0.0029 -0.0503 0.0230 11 FE1 2px 0.0159 0.0082 -0.0006 -0.0653 0.1105 0.0131 0.0683 -0.1151 -0.1120 -0.0325 12 FE1 2pz 0.0038 -0.0015 0.0007 0.0026 -0.0066 0.0026 -0.0041 0.0013 -0.0034 -0.0010 13 FE1 2pz 0.0273 -0.0108 0.0052 0.0181 -0.0466 0.0187 -0.0295 0.0098 -0.0246 -0.0071 14 FE1 2pz 0.0103 -0.0098 0.0011 0.0297 -0.0478 0.0197 -0.0339 -0.0162 -0.0262 -0.0062 15 FE1 2pz -0.0263 0.0325 0.0148 -0.1956 0.1313 -0.1094 0.2159 0.0181 0.1309 0.0419 16 FE1 2pz 0.0115 -0.0110 0.0302 -0.0615 0.1174 0.0121 0.0366 0.0818 0.1309 0.0373 17 FE1 3d0 0.0152 -0.0117 0.0140 0.0004 -0.0041 -0.0106 0.0220 -0.0096 0.0061 -0.0049 18 FE1 3d0 0.0107 -0.0038 0.0013 0.0088 0.0044 -0.0043 0.0023 -0.0100 -0.0068 -0.0045 19 FE1 3d0 0.0111 -0.0583 0.0056 0.1964 0.0294 0.0949 -0.1609 0.0233 -0.0216 -0.0139 20 FE1 3d1+ -0.0435 0.0053 -0.0017 0.0097 0.0199 -0.0174 0.0357 0.6891 -0.3603 -0.3943 21 FE1 3d1+ -0.0229 0.0039 -0.0030 0.0002 0.0259 -0.0143 0.0323 0.2029 -0.1490 -0.1585 22 FE1 3d1+ -0.0037 0.0171 -0.0092 -0.0349 0.0830 0.0262 0.1068 -0.1880 -0.1237 -0.0711 23 FE1 3d2+ 0.0193 -0.0100 0.0056 -0.0159 -0.0130 0.0212 -0.0407 -0.3384 0.1726 -0.7018 24 FE1 3d2+ 0.0073 -0.0085 0.0053 -0.0016 -0.0221 0.0133 -0.0340 -0.0760 0.0716 -0.2380 25 FE1 3d2+ 0.0112 -0.0130 -0.0012 0.0172 -0.0292 0.1014 0.0122 0.0556 0.0156 -0.0085 26 FE1 4f0 -0.0003 0.0006 -0.0008 -0.0002 0.0000 0.0005 -0.0009 0.0006 -0.0013 -0.0006 27 FE1 4f1+ 0.0013 0.0001 -0.0004 0.0003 -0.0004 0.0001 0.0001 -0.0001 0.0002 -0.0003 28 FE1 4f2+ -0.0009 0.0004 0.0000 0.0007 0.0000 -0.0004 0.0008 -0.0015 0.0022 0.0010 29 FE1 4f3+ 0.0001 0.0002 -0.0002 0.0001 -0.0003 0.0004 -0.0008 0.0007 -0.0008 0.0017 30 FE2 1s -0.0176 0.0092 0.0127 -0.0332 -0.0221 0.0063 0.0001 -0.0006 0.0000 0.0003 31 FE2 1s -0.0365 0.0182 0.0265 -0.0666 -0.0388 0.0120 -0.0007 0.0002 0.0023 0.0013 32 FE2 1s -0.0350 0.0224 0.0238 -0.0762 -0.0708 0.0190 -0.0001 -0.0066 -0.0097 -0.0022 33 FE2 1s 0.0474 -0.0133 0.0054 -0.0439 -0.0177 -0.0957 0.1625 -0.0037 0.0340 0.0152 34 FE2 1s 0.0095 -0.1763 0.1000 0.2904 0.1627 0.2879 -0.3060 -0.0167 0.0061 0.0177 35 FE2 1s 0.0012 0.0056 0.0064 -0.0482 0.0228 -0.0093 0.0403 0.0291 0.0501 0.0129 36 FE2 2px -0.0053 -0.0002 0.0028 -0.0032 0.0028 0.0096 -0.0014 -0.0001 -0.0006 0.0007 37 FE2 2px -0.0380 -0.0013 0.0198 -0.0232 0.0198 0.0687 -0.0102 -0.0007 -0.0044 0.0050 38 FE2 2px -0.0155 0.0003 0.0097 -0.0035 0.0106 0.0570 0.0098 0.0023 0.0032 0.0026 39 FE2 2px 0.0320 0.0259 -0.0160 0.0156 -0.0165 -0.0838 0.0598 -0.0521 -0.0249 -0.0231 40 FE2 2px 0.0091 0.0071 0.0027 0.0018 -0.0463 -0.2242 -0.1143 0.0217 0.0166 0.0090 41 FE2 2pz -0.0034 0.0004 -0.0002 0.0054 0.0066 0.0013 -0.0050 -0.0001 0.0002 0.0001 42 FE2 2pz -0.0240 0.0029 -0.0015 0.0387 0.0471 0.0091 -0.0358 -0.0010 0.0013 0.0004 43 FE2 2pz -0.0075 -0.0052 -0.0052 0.0500 0.0458 0.0066 -0.0368 -0.0024 -0.0022 -0.0007 44 FE2 2pz 0.0143 -0.0066 0.0616 -0.2351 -0.1008 -0.0690 0.2275 0.0146 0.0580 0.0217 45 FE2 2pz -0.0096 -0.0026 0.0385 -0.1101 -0.0614 0.0257 0.0525 0.0023 0.0290 0.0100 46 FE2 3d0 0.1737 -0.3335 0.7188 0.1143 0.0539 -0.0853 0.1230 0.0006 0.0052 0.0024 47 FE2 3d0 0.0661 -0.1229 0.2624 0.0314 0.0240 -0.0358 0.0566 0.0056 0.0112 0.0032 48 FE2 3d0 0.0004 0.0154 0.0445 -0.1742 0.0029 -0.1081 0.1196 0.0200 0.0440 0.0186 49 FE2 3d1+ 0.1472 0.4252 0.1458 0.1553 -0.0205 0.0448 0.1026 -0.0030 -0.0417 0.0090 50 FE2 3d1+ 0.0636 0.1507 0.0441 0.0682 -0.0016 0.0636 0.0766 -0.0058 -0.0145 0.0006 51 FE2 3d1+ 0.0118 0.0180 0.0029 -0.0033 0.0408 0.1658 0.1436 -0.0733 -0.0414 -0.0258 52 FE2 3d2+ -0.1137 -0.6076 -0.2284 -0.1526 0.0224 0.0247 -0.0020 0.0040 0.0550 -0.0210 53 FE2 3d2+ -0.0351 -0.2205 -0.0841 -0.0499 0.0119 0.0460 0.0321 -0.0054 0.0151 -0.0105 54 FE2 3d2+ 0.0089 -0.0298 -0.0163 0.0428 -0.0223 0.0709 0.0084 0.0884 0.0766 0.0118 55 FE2 4f0 0.0005 -0.0005 0.0017 0.0009 0.0009 0.0011 -0.0004 0.0000 0.0000 0.0000 56 FE2 4f1+ 0.0015 0.0009 -0.0011 0.0002 -0.0001 -0.0004 -0.0006 0.0000 0.0000 0.0002 57 FE2 4f2+ 0.0009 -0.0019 -0.0016 0.0007 0.0000 -0.0013 0.0002 0.0000 -0.0006 0.0001 58 FE2 4f3+ 0.0004 0.0007 0.0003 -0.0003 -0.0008 -0.0005 0.0012 0.0000 0.0000 0.0000 59 H1 1s -0.2082 0.0266 0.0725 0.0244 0.0252 0.0013 0.0084 -0.0156 0.0201 0.0045 60 H1 1s -0.0762 0.0214 0.0238 -0.0029 0.0677 -0.0807 -0.0136 -0.0541 -0.0235 -0.0070 61 H23 1s 0.0577 -0.0438 0.0208 0.0003 0.0204 -0.0118 0.0045 0.0209 -0.0135 -0.0042 62 H23 1s 0.0074 -0.0185 -0.0056 0.0311 0.0481 0.0587 0.0141 0.0865 0.0687 0.0143 63 O1 1s -0.0496 0.0130 0.0198 0.0067 0.0314 -0.0180 -0.0020 -0.0369 0.0179 -0.0053 64 O1 1s 0.0786 -0.0150 -0.0555 -0.0328 -0.0202 -0.0371 -0.0196 0.0353 -0.0799 -0.0078 65 O1 2px -0.4524 0.0574 0.1450 0.0455 0.0653 -0.0090 0.0087 -0.0408 0.0396 0.0013 66 O1 2px -0.3723 0.0410 0.1390 0.0415 0.0272 0.0232 0.0150 -0.0468 0.0564 0.0062 67 O1 2px -0.0666 -0.0045 0.0344 0.0293 -0.0497 0.0984 0.0245 0.0271 0.0545 0.0136 68 O1 2pz 0.0265 0.0508 0.1270 -0.2517 0.0774 0.2044 -0.4427 0.0510 -0.0310 0.0234 69 O1 2pz 0.0214 0.0460 0.0991 -0.2127 0.0739 0.1831 -0.3385 0.0481 -0.0451 0.0167 70 O1 2pz 0.0081 -0.0634 0.0199 0.2357 -0.0241 0.0462 -0.3431 0.0712 0.0144 0.0139 71 O1 3d0 0.0096 -0.0022 -0.0048 -0.0018 -0.0004 -0.0007 -0.0010 0.0010 -0.0018 -0.0013 72 O1 3d1+ 0.0002 -0.0005 -0.0009 0.0030 -0.0019 -0.0020 -0.0026 0.0023 0.0010 0.0006 73 O1 3d2+ -0.0125 0.0012 0.0051 0.0015 0.0010 -0.0005 0.0010 -0.0014 0.0004 0.0002 74 O23 1s 0.0433 -0.0217 -0.0058 0.0097 0.0397 0.0073 0.0015 0.0574 -0.0008 0.0084 75 O23 1s -0.0773 0.0586 -0.0061 0.0074 -0.0649 0.0510 0.0056 -0.0645 0.0592 0.0137 76 O23 2px -0.0396 0.1006 0.0088 -0.0029 -0.0286 -0.0260 0.0007 0.0391 0.4469 -0.2909 77 O23 2px -0.0436 0.0771 -0.0045 0.0103 -0.0095 0.0084 0.0045 0.0322 0.3368 -0.1974 78 O23 2px -0.0344 -0.0124 -0.0290 0.0840 -0.0445 0.2379 0.0532 0.1510 0.1659 0.0154 79 O23 2py -0.1409 0.0458 -0.0365 -0.0088 -0.0554 0.0324 -0.0101 -0.0810 -0.2214 0.1638 80 O23 2py -0.1208 0.0553 -0.0447 -0.0003 -0.0179 0.0353 -0.0005 -0.0686 -0.1251 0.1265 81 O23 2py -0.0328 0.0283 -0.0223 -0.0129 0.0557 -0.0356 0.0042 -0.0633 -0.0334 0.0012 82 O23 2pz -0.0166 0.0582 -0.1708 0.2375 -0.0181 0.0557 -0.0781 -0.0786 -0.0084 -0.0413 83 O23 2pz -0.0160 0.0452 -0.1371 0.1801 -0.0306 0.0205 -0.0698 -0.0584 0.0171 -0.0237 84 O23 2pz 0.0137 -0.1424 0.0023 0.4547 0.1274 0.3569 -0.2979 -0.1877 -0.2337 -0.0620 85 O23 3d2- 0.0071 -0.0020 0.0040 0.0005 -0.0001 -0.0011 0.0009 0.0028 -0.0032 0.0034 86 O23 3d1- 0.0009 0.0020 0.0024 -0.0027 -0.0013 -0.0033 -0.0002 0.0050 0.0018 -0.0004 87 O23 3d0 -0.0047 0.0057 -0.0034 0.0005 0.0006 0.0016 -0.0007 -0.0006 0.0012 0.0021 88 O23 3d1+ -0.0004 -0.0031 -0.0001 -0.0036 0.0005 0.0004 0.0008 0.0018 0.0008 0.0037 89 O23 3d2+ 0.0008 0.0059 -0.0016 0.0010 -0.0002 -0.0003 -0.0002 -0.0035 -0.0021 0.0059 90 N12 1s 0.0067 0.0177 -0.0057 -0.0582 0.1012 -0.0323 0.0498 -0.0114 -0.0023 -0.0024 91 N12 2px -0.0141 -0.0445 0.0151 0.1428 -0.2431 0.0826 -0.1255 0.0422 0.0055 -0.0024 92 N12 2px -0.0220 -0.0573 0.0167 0.1926 -0.2673 0.0760 -0.1602 0.1318 0.0776 0.0421 93 N12 2py -0.0265 -0.0774 0.0239 0.2542 -0.4249 0.1406 -0.2111 0.0698 0.0184 0.0212 94 N12 2py -0.0166 -0.0852 0.0267 0.2618 -0.3648 0.1666 -0.2143 0.0965 0.0086 0.0067 95 N12 2pz -0.0224 -0.0635 0.0198 0.2073 -0.3451 0.1134 -0.1689 0.0582 0.0152 0.0075 96 N12 2pz -0.0226 -0.0659 0.0211 0.2241 -0.4136 0.1237 -0.2158 0.0661 -0.0228 0.0188 97 N3 1s 0.0010 0.0005 -0.0006 -0.0013 0.0029 -0.0002 -0.0007 0.0639 0.0783 0.0187 98 N3 2px 0.0020 0.0025 -0.0025 -0.0066 0.0106 -0.0009 0.0018 0.1623 0.2117 0.0552 99 N3 2px -0.0064 0.0014 -0.0031 0.0034 -0.0516 0.0080 -0.0046 0.1568 0.1456 0.0429 100 N3 2pz -0.0025 -0.0020 0.0042 0.0035 -0.0056 -0.0030 0.0027 -0.3516 -0.4094 -0.1019 101 N3 2pz -0.0031 -0.0017 0.0038 0.0007 -0.0175 0.0106 0.0126 -0.3585 -0.3643 -0.1037 102 N45 1s 0.0060 -0.0094 -0.0132 0.0673 0.0580 -0.0657 -0.0749 0.0010 -0.0020 0.0020 103 N45 2px -0.0160 0.0134 0.0249 -0.1662 -0.1395 0.1603 0.1863 -0.0003 0.0091 -0.0049 104 N45 2px -0.0164 0.0320 0.0396 -0.1704 -0.0909 0.2747 0.2427 -0.0256 -0.0038 -0.0098 105 N45 2py -0.0231 0.0472 0.0541 -0.2815 -0.2366 0.2902 0.3198 0.0006 0.0132 -0.0073 106 N45 2py -0.0184 0.0259 0.0455 -0.2522 -0.1962 0.2438 0.2911 0.0281 0.0382 -0.0010 107 N45 2pz 0.0187 -0.0224 -0.0546 0.2310 0.1907 -0.2421 -0.2639 -0.0006 -0.0118 0.0059 108 N45 2pz 0.0230 -0.0597 -0.0323 0.2855 0.2574 -0.2733 -0.3515 0.0103 -0.0100 0.0143 109 N6 1s 0.0042 -0.0092 -0.0071 0.0395 0.0441 0.0728 0.0140 -0.0009 0.0024 -0.0020 110 N6 2px 0.0199 -0.0437 -0.0294 0.1932 0.2112 0.3649 0.0701 -0.0019 0.0142 -0.0099 111 N6 2px 0.0113 -0.0488 -0.0313 0.1862 0.1936 0.4329 0.0924 -0.0015 0.0144 -0.0127 112 N6 2pz 0.0112 -0.0335 -0.0296 0.1334 0.1496 0.2669 0.0516 -0.0008 0.0105 -0.0068 113 N6 2pz 0.0142 -0.0365 -0.0169 0.1572 0.1882 0.2974 0.0540 -0.0139 0.0023 -0.0091 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8378 -1.0668 -0.3917 -0.1872 -0.1768 -0.1602 -0.1488 -0.1205 -0.1075 -0.1024 1 FE1 1s 0.0025 0.0088 0.0354 -0.0065 0.0132 -0.0010 0.0004 -0.0215 0.0019 -0.0212 2 FE1 1s 0.0035 0.0153 0.0799 -0.0123 0.0301 -0.0009 0.0011 -0.0431 0.0019 -0.0471 3 FE1 1s 0.0135 0.0278 0.0715 -0.0238 0.0252 -0.0061 0.0007 -0.0657 0.0140 -0.0472 4 FE1 1s -0.0698 0.0157 -0.3023 0.0902 -0.1738 -0.0284 0.0489 0.5785 -0.1088 0.1951 5 FE1 1s 0.0109 -0.0936 -0.2444 -2.5935 0.5897 0.1492 -0.4609 -0.0148 3.2663 1.0262 6 FE1 1s -0.0042 0.0258 -0.1172 0.2482 -0.3927 0.0456 0.2443 -1.4248 3.3210 -1.1643 7 FE1 2px 0.0007 -0.0053 -0.0049 0.0012 0.0015 -0.0015 -0.0016 0.0023 -0.0006 -0.0004 8 FE1 2px 0.0051 -0.0377 -0.0359 0.0085 0.0109 -0.0106 -0.0115 0.0166 -0.0041 -0.0026 9 FE1 2px -0.0007 -0.0192 -0.0111 0.0050 -0.0101 0.0039 -0.0088 0.0178 -0.0030 -0.0017 10 FE1 2px -0.0204 0.0478 0.0978 -0.0124 0.2072 -0.1793 0.1496 -0.3153 -0.0541 0.1759 11 FE1 2px 0.0075 0.0705 0.2980 -0.2474 -0.5715 0.2041 1.7045 0.5631 0.3147 -0.0361 12 FE1 2pz 0.0000 0.0022 -0.0018 -0.0029 0.0018 0.0038 -0.0001 -0.0008 0.0029 0.0011 13 FE1 2pz -0.0002 0.0158 -0.0130 -0.0210 0.0130 0.0276 -0.0009 -0.0055 0.0211 0.0079 14 FE1 2pz -0.0025 0.0177 -0.0332 0.0031 -0.0129 -0.0031 -0.0010 0.0072 0.0094 0.0277 15 FE1 2pz 0.0478 -0.0863 0.2403 -0.0895 0.1641 0.1405 0.0077 -0.1896 -0.0706 -0.2068 16 FE1 2pz 0.0012 -0.0663 0.0274 1.3024 -0.6199 -1.0435 0.1078 0.5876 -1.8340 0.3234 17 FE1 3d0 -0.8470 -0.0077 0.0093 -0.0145 0.0163 0.0193 -0.0052 -0.0318 0.0205 -0.0124 18 FE1 3d0 -0.3186 0.0029 -0.0015 0.0061 0.0059 0.0122 -0.0017 -0.0113 0.0008 -0.0093 19 FE1 3d0 -0.0455 0.0294 -0.0089 0.1872 -0.0511 0.0202 0.0227 0.0971 -0.0774 0.0096 20 FE1 3d1+ -0.0104 0.0452 0.0064 0.0141 -0.0134 -0.0201 -0.0233 0.0054 -0.0198 0.0105 21 FE1 3d1+ -0.0003 0.0202 0.0002 0.0043 -0.0180 -0.0007 -0.0106 0.0176 -0.0020 -0.0067 22 FE1 3d1+ 0.0165 0.0708 -0.0737 0.0339 0.1033 0.0703 -0.3225 0.0542 -0.0102 -0.1655 23 FE1 3d2+ 0.0140 -0.3407 0.0001 -0.0029 0.0058 0.0044 0.0020 0.0131 0.0068 -0.0211 24 FE1 3d2+ 0.0022 -0.1350 -0.0006 -0.0020 0.0058 -0.0053 -0.0074 -0.0131 0.0001 0.0104 25 FE1 3d2+ -0.0056 0.0139 -0.0081 0.0095 -0.0581 0.0730 0.1571 0.3822 0.0459 -0.3658 26 FE1 4f0 0.0005 0.0006 0.0008 0.0002 0.0002 -0.0002 -0.0001 -0.0002 -0.0007 -0.0006 27 FE1 4f1+ 0.0022 -0.0001 0.0001 0.0000 0.0001 -0.0001 0.0000 -0.0007 0.0000 0.0004 28 FE1 4f2+ 0.0000 0.0006 0.0003 -0.0001 -0.0002 0.0001 0.0006 0.0000 0.0001 0.0001 29 FE1 4f3+ -0.0002 0.0012 0.0008 -0.0001 0.0000 -0.0005 0.0000 0.0001 -0.0003 -0.0001 30 FE2 1s 0.0011 0.0011 0.0205 0.0116 0.0055 -0.0086 -0.0005 -0.0123 -0.0084 -0.0124 31 FE2 1s 0.0038 0.0006 0.0458 0.0266 0.0136 -0.0149 -0.0015 -0.0266 -0.0180 -0.0294 32 FE2 1s -0.0055 0.0088 0.0402 0.0226 0.0063 -0.0340 0.0012 -0.0294 -0.0223 -0.0195 33 FE2 1s 0.0215 -0.0227 -0.2505 -0.1663 -0.0934 -0.0480 -0.0812 0.2794 0.3786 0.1293 34 FE2 1s 0.0013 0.0659 -0.3344 2.5994 -0.5955 -0.6285 0.3187 1.0357 -2.4196 0.8177 35 FE2 1s 0.0053 -0.0278 -0.0735 -0.5873 -0.1845 0.0315 -0.0477 0.3270 -3.9478 -0.1368 36 FE2 2px -0.0002 -0.0008 -0.0022 -0.0004 0.0022 -0.0011 0.0019 0.0006 0.0004 0.0001 37 FE2 2px -0.0018 -0.0056 -0.0160 -0.0029 0.0163 -0.0082 0.0138 0.0042 0.0031 0.0009 38 FE2 2px -0.0012 -0.0007 -0.0037 -0.0026 -0.0057 0.0017 0.0053 0.0098 0.0046 -0.0002 39 FE2 2px 0.0130 -0.0020 -0.0096 0.0448 0.1988 -0.0741 -0.0463 -0.2635 -0.1144 0.1205 40 FE2 2px 0.0015 -0.0331 0.0830 0.0427 -0.6251 0.4519 -1.9819 -0.0519 0.0587 0.0546 41 FE2 2pz 0.0015 0.0001 0.0033 -0.0017 -0.0002 -0.0023 -0.0004 -0.0011 -0.0001 -0.0020 42 FE2 2pz 0.0104 0.0006 0.0238 -0.0127 -0.0011 -0.0168 -0.0029 -0.0080 -0.0003 -0.0144 43 FE2 2pz 0.0007 0.0038 0.0225 0.0224 0.0077 0.0101 -0.0011 -0.0109 -0.0221 -0.0263 44 FE2 2pz 0.0322 -0.0460 -0.1312 -0.2798 -0.0714 -0.2752 -0.0174 0.1055 0.3122 0.2758 45 FE2 2pz 0.0124 -0.0051 -0.1735 1.4900 -0.0680 1.0456 0.3480 0.0633 -2.4452 -0.2077 46 FE2 3d0 0.0638 -0.0065 0.0092 0.0173 0.0059 0.0179 0.0088 -0.0047 -0.0347 -0.0115 47 FE2 3d0 0.0295 -0.0069 0.0068 -0.0058 0.0094 0.0096 0.0026 0.0077 -0.0085 -0.0153 48 FE2 3d0 0.0069 -0.0616 -0.0036 -0.1754 0.0201 0.1107 0.0099 -0.1969 0.1155 0.2019 49 FE2 3d1+ 0.0034 -0.0662 0.0223 -0.0021 -0.0081 -0.0158 0.0683 -0.0902 -0.0192 0.1121 50 FE2 3d1+ 0.0030 -0.0201 0.0146 -0.0005 0.0091 -0.0203 0.0577 -0.0772 -0.0171 0.0864 51 FE2 3d1+ 0.0113 0.0329 0.0166 -0.0037 -0.0763 0.0668 -0.3817 -0.0927 0.0088 0.0638 52 FE2 3d2+ 0.0039 0.0897 0.0313 -0.0050 -0.0074 -0.0151 0.0647 -0.0516 -0.0123 0.0570 53 FE2 3d2+ 0.0024 0.0330 0.0149 -0.0078 0.0011 -0.0155 0.0487 -0.0501 -0.0074 0.0587 54 FE2 3d2+ -0.0047 -0.0268 0.0329 0.0532 -0.0686 0.0777 -0.1921 0.2456 0.0072 -0.2934 55 FE2 4f0 -0.0008 0.0001 -0.0005 -0.0001 -0.0001 0.0004 0.0001 0.0003 -0.0003 0.0007 56 FE2 4f1+ 0.0000 0.0001 0.0002 0.0000 0.0000 -0.0001 0.0002 -0.0009 -0.0002 0.0011 57 FE2 4f2+ 0.0000 -0.0007 -0.0001 -0.0001 0.0001 -0.0001 0.0005 0.0002 0.0000 -0.0001 58 FE2 4f3+ 0.0002 -0.0002 0.0003 0.0002 0.0000 -0.0005 -0.0002 0.0001 0.0003 -0.0003 59 H1 1s -0.0135 0.0025 -0.0182 -0.0050 -0.0095 0.0203 0.0103 -0.0056 0.0054 0.0527 60 H1 1s 0.0008 0.0126 0.0391 -0.0032 -0.0023 0.0242 -0.0232 0.0794 0.0201 -0.2128 61 H23 1s -0.0247 -0.0081 -0.1348 -0.0122 0.0106 0.0548 -0.0069 0.0991 0.0463 0.0175 62 H23 1s -0.0130 -0.0393 -0.1993 0.0274 0.1284 0.0372 -0.0100 -0.0467 -0.0259 0.0187 63 O1 1s -0.0042 0.0035 -0.0277 -0.0160 -0.0440 0.0455 0.0141 -0.0098 0.0074 0.0732 64 O1 1s 0.0235 0.0123 0.0601 0.0552 0.2032 -0.1905 -0.0196 -0.0492 -0.0484 -0.1963 65 O1 2px -0.0194 0.0061 -0.0164 0.0126 0.0531 -0.0243 -0.0006 0.0445 0.0019 -0.0749 66 O1 2px -0.0301 -0.0075 -0.0437 0.0073 0.0740 -0.0823 0.0055 0.0323 0.0072 -0.0433 67 O1 2px -0.0182 -0.0252 -0.1564 -0.0186 0.1251 -0.2022 0.1791 -0.5441 -0.0575 1.1711 68 O1 2pz -0.0343 0.0338 0.0072 -0.0221 0.0062 0.0059 -0.0455 -0.0136 -0.0127 0.0067 69 O1 2pz -0.0281 0.0407 0.0075 -0.0321 0.0118 0.0256 -0.0599 -0.0083 -0.0175 -0.0066 70 O1 2pz -0.0253 0.0053 -0.0155 0.3556 -0.0937 -0.1323 -0.4121 -0.0365 -0.2032 0.0502 71 O1 3d0 0.0013 -0.0005 0.0020 -0.0005 -0.0037 -0.0001 -0.0004 -0.0007 0.0000 0.0013 72 O1 3d1+ -0.0011 -0.0007 0.0003 0.0014 -0.0007 -0.0006 0.0025 -0.0007 -0.0006 0.0011 73 O1 3d2+ -0.0014 0.0001 -0.0005 0.0009 0.0037 -0.0027 0.0002 0.0008 0.0003 -0.0007 74 O23 1s -0.0121 -0.0142 -0.2215 -0.0189 0.0099 0.0630 -0.0004 0.0925 0.0366 0.0379 75 O23 1s 0.0330 0.0131 0.7574 0.0658 -0.1138 -0.2066 -0.0165 -0.2528 -0.1389 -0.2502 76 O23 2px 0.0177 0.6406 -0.1401 -0.0044 0.0852 -0.0306 0.0147 -0.0431 0.0119 0.0548 77 O23 2px 0.0225 0.4307 -0.1300 0.0007 0.0983 0.0057 0.0147 -0.0826 0.0065 0.0883 78 O23 2px 0.0015 -0.0370 0.3715 0.2137 0.3156 -0.0335 0.1373 0.0807 -0.4167 -0.8804 79 O23 2py 0.0329 -0.3356 -0.0773 -0.0199 -0.0074 0.0474 0.0069 0.1179 0.0439 -0.0960 80 O23 2py 0.0382 -0.2487 -0.0845 -0.0035 0.0789 0.0894 0.0161 0.1230 0.0214 -0.1753 81 O23 2py 0.0232 -0.0182 0.4864 0.0872 0.2970 -0.2355 0.0848 -1.6334 -0.5595 0.6789 82 O23 2pz -0.0635 0.0361 0.0495 -0.0749 0.0238 0.0303 0.0591 0.0200 -0.0046 -0.0223 83 O23 2pz -0.0556 0.0154 0.0749 -0.1057 0.0280 0.0526 0.0820 0.0313 -0.0128 -0.0291 84 O23 2pz -0.0277 0.2122 -0.2039 0.6776 -0.1120 -0.4655 0.2697 0.2568 -0.1158 -0.1811 85 O23 3d2- -0.0039 -0.0018 -0.0012 0.0004 -0.0024 -0.0001 -0.0018 0.0026 0.0018 0.0037 86 O23 3d1- 0.0011 -0.0025 -0.0003 -0.0023 -0.0003 -0.0005 0.0011 0.0010 -0.0011 0.0017 87 O23 3d0 0.0040 0.0010 -0.0034 0.0003 0.0008 -0.0061 0.0003 0.0001 -0.0014 -0.0021 88 O23 3d1+ 0.0008 0.0011 0.0021 -0.0023 0.0004 -0.0002 0.0051 0.0000 -0.0005 0.0026 89 O23 3d2+ 0.0026 -0.0030 0.0058 -0.0008 -0.0007 0.0004 0.0015 -0.0084 -0.0016 0.0037 90 N12 1s 0.0026 -0.0047 0.0273 -0.0190 0.0374 0.0166 -0.0054 -0.0213 0.0090 -0.0278 91 N12 2px -0.0037 0.0082 -0.0089 -0.0085 -0.0478 0.0286 0.0542 -0.0006 0.0060 0.0779 92 N12 2px -0.0175 -0.0328 0.0044 -0.0011 0.0007 0.0134 0.0422 -0.1453 -0.0171 0.2652 93 N12 2py -0.0056 0.0187 -0.0811 0.0184 -0.0201 0.0073 -0.0455 0.0679 -0.0067 0.0253 94 N12 2py -0.0257 0.0278 -0.0688 0.0368 0.0523 0.0799 -0.1330 0.2084 -0.0001 -0.1072 95 N12 2pz -0.0199 0.0101 -0.0542 0.0590 -0.0558 -0.0900 -0.0084 0.0660 -0.0816 0.0865 96 N12 2pz -0.0019 0.0391 -0.0967 0.0477 -0.0214 -0.1049 -0.0532 0.0559 -0.1370 0.1638 97 N3 1s -0.0011 -0.0472 0.0366 -0.0131 0.0045 0.0153 0.0086 -0.0052 0.0050 -0.0127 98 N3 2px -0.0112 -0.1247 0.0480 0.0229 -0.0433 -0.0437 0.0067 0.0857 -0.0541 -0.0110 99 N3 2px -0.0040 -0.0855 0.0171 0.0614 -0.0531 -0.1408 -0.0671 0.1677 -0.1486 -0.0238 100 N3 2pz 0.0070 0.2452 -0.0968 0.0231 -0.0158 -0.0234 -0.0034 0.0740 -0.0294 0.0357 101 N3 2pz 0.0178 0.2193 -0.1538 0.0140 -0.0242 -0.0028 0.0035 0.1695 -0.0342 0.0382 102 N45 1s -0.0018 -0.0043 0.0133 0.0314 0.0197 0.0061 0.0111 -0.0173 -0.0192 -0.0096 103 N45 2px 0.0040 0.0098 -0.0122 -0.0012 -0.0399 0.0439 -0.0577 -0.0205 -0.0037 0.0667 104 N45 2px 0.0040 0.0174 -0.0144 0.0288 0.0131 0.0983 -0.0247 -0.1744 -0.0767 0.2317 105 N45 2py 0.0062 0.0149 -0.0436 -0.0156 -0.0009 0.0329 0.0432 0.0673 0.0125 -0.0218 106 N45 2py 0.0012 -0.0044 -0.0422 0.0568 0.0510 0.1495 0.1316 0.1680 -0.0452 -0.1751 107 N45 2pz -0.0063 -0.0133 0.0204 0.0579 0.0097 0.0576 0.0125 -0.0233 -0.1015 -0.0350 108 N45 2pz -0.0145 -0.0270 0.0418 0.0010 -0.0267 -0.0730 -0.0201 -0.1354 -0.0579 0.0854 109 N6 1s -0.0009 0.0055 0.0116 0.0171 -0.0024 0.0123 -0.0105 -0.0015 -0.0087 -0.0127 110 N6 2px -0.0037 0.0267 0.0382 0.0104 -0.0102 -0.0151 -0.0167 0.0085 0.0033 -0.0539 111 N6 2px -0.0028 0.0356 0.0281 -0.0093 0.0199 -0.1159 0.0455 0.0685 0.0415 -0.1593 112 N6 2pz -0.0033 0.0195 0.0073 0.0321 0.0186 0.0292 0.0106 -0.0289 -0.0605 0.0054 113 N6 2pz -0.0038 0.0241 0.0085 0.0123 0.0467 -0.0237 0.0257 -0.0788 -0.0642 0.0503 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0681 -0.0625 -0.0589 -0.0368 -0.0310 -0.0266 -0.0214 -0.0145 -0.0090 0.0182 1 FE1 1s 0.0179 0.0002 -0.0094 0.0053 -0.0055 -0.0089 -0.0137 -0.0001 -0.0228 -0.0364 2 FE1 1s 0.0366 0.0041 -0.0171 -0.0026 -0.0166 -0.0263 -0.0231 0.0018 -0.0418 -0.0724 3 FE1 1s 0.0521 -0.0121 -0.0352 0.0681 0.0052 0.0054 -0.0610 -0.0077 -0.0896 -0.1175 4 FE1 1s 0.0022 0.6141 -0.1363 -0.9669 -0.8540 -1.1296 0.6361 0.5814 0.8623 0.6356 5 FE1 1s -1.6106 1.2561 1.2097 0.4017 2.1364 2.1698 0.7378 -4.3492 1.1623 -2.6094 6 FE1 1s -1.3358 1.2902 1.1259 -0.6818 0.4461 0.8293 0.4959 -1.6920 0.6369 -0.7282 7 FE1 2px -0.0025 0.0004 0.0011 -0.0003 0.0052 -0.0003 0.0012 0.0005 -0.0014 0.0027 8 FE1 2px -0.0182 0.0025 0.0080 -0.0024 0.0377 -0.0019 0.0087 0.0036 -0.0104 0.0197 9 FE1 2px -0.0103 0.0074 -0.0065 0.0019 0.0271 0.0053 -0.0042 0.0094 0.0082 0.0026 10 FE1 2px -0.1245 -0.1354 0.1389 -0.0656 -0.5547 0.0223 0.2613 -0.1214 -0.1211 -0.0555 11 FE1 2px 0.5646 -0.5114 1.0136 0.6094 0.7488 -0.5073 0.5626 -0.2721 -1.4773 0.2615 12 FE1 2pz 0.0039 -0.0004 -0.0022 -0.0007 -0.0012 -0.0077 0.0026 0.0018 0.0008 0.0008 13 FE1 2pz 0.0279 -0.0025 -0.0157 -0.0054 -0.0090 -0.0561 0.0189 0.0130 0.0057 0.0062 14 FE1 2pz 0.0137 -0.0216 -0.0115 0.0154 0.0115 -0.0001 0.0057 -0.0267 0.0103 -0.0185 15 FE1 2pz -0.1901 0.0622 0.2366 0.0013 0.1976 0.3285 -0.2022 0.3023 -0.4710 0.5183 16 FE1 2pz 1.5899 -0.5083 -1.4102 0.7224 -1.0888 -2.4284 -0.2506 2.1823 -0.3331 1.4605 17 FE1 3d0 0.0009 -0.0322 -0.0318 0.0808 0.0074 -0.0170 -0.0163 0.0051 0.0065 0.0316 18 FE1 3d0 0.0074 -0.0129 -0.0184 0.0402 0.0006 -0.0322 0.0107 0.0002 0.0412 0.0200 19 FE1 3d0 -0.1002 -0.3946 0.1458 -0.4157 -0.1288 0.7568 -0.1596 -0.3434 -0.0270 -0.8558 20 FE1 3d1+ -0.0774 -0.0065 0.0200 -0.0056 0.0036 -0.0038 0.0217 0.0139 -0.0006 0.0014 21 FE1 3d1+ -0.0281 -0.0095 0.0169 0.0051 0.0225 -0.0163 0.0103 0.0061 -0.0084 0.0031 22 FE1 3d1+ 0.0403 0.1343 -0.2876 0.0251 -0.2880 0.2023 -0.1235 0.0263 0.1915 -0.1703 23 FE1 3d2+ -0.0250 -0.0210 0.0171 0.0188 0.0087 -0.0412 0.0068 0.0123 -0.0143 -0.0076 24 FE1 3d2+ -0.0249 -0.0098 0.0116 -0.0027 0.0244 -0.0262 0.0181 0.0113 -0.0040 0.0104 25 FE1 3d2+ 0.1308 -0.0523 -0.0415 0.1754 -0.4574 0.1556 -0.0982 -0.1685 -0.1227 -0.1961 26 FE1 4f0 -0.0006 0.0008 0.0004 -0.0004 0.0000 0.0011 -0.0006 -0.0001 -0.0018 -0.0011 27 FE1 4f1+ 0.0005 0.0000 -0.0008 -0.0001 0.0002 0.0002 0.0001 -0.0004 -0.0013 -0.0014 28 FE1 4f2+ 0.0009 0.0003 -0.0001 -0.0003 -0.0007 0.0009 -0.0010 -0.0002 0.0017 0.0007 29 FE1 4f3+ 0.0003 0.0009 0.0001 -0.0013 -0.0007 0.0000 -0.0001 -0.0001 0.0000 -0.0007 30 FE2 1s 0.0014 -0.0103 0.0114 -0.0076 0.0089 0.0088 -0.0075 -0.0173 -0.0114 0.0007 31 FE2 1s 0.0058 -0.0298 0.0272 -0.0256 0.0184 0.0104 -0.0120 -0.0321 -0.0156 -0.0048 32 FE2 1s -0.0073 0.0036 0.0195 0.0166 0.0266 0.0574 -0.0355 -0.0668 -0.0649 0.0275 33 FE2 1s 0.3000 -0.5385 0.0362 -0.8002 -0.3182 -1.0039 0.5927 0.1577 1.0967 -0.6254 34 FE2 1s 1.6094 -1.3295 -2.0359 1.2636 -1.8737 -1.4216 -1.4950 3.5329 -2.2779 2.0331 35 FE2 1s 1.1713 -1.2096 -0.7527 0.3855 -0.3608 -0.6608 -0.4251 1.9178 -0.5283 0.9713 36 FE2 2px -0.0014 0.0001 0.0007 0.0001 0.0051 -0.0033 -0.0027 0.0004 -0.0014 0.0001 37 FE2 2px -0.0102 0.0009 0.0053 0.0004 0.0371 -0.0243 -0.0193 0.0032 -0.0102 0.0010 38 FE2 2px -0.0072 -0.0097 0.0114 0.0089 0.0133 -0.0180 -0.0029 -0.0109 -0.0250 -0.0047 39 FE2 2px 0.0289 0.2153 -0.2677 -0.1403 -0.2470 0.3761 0.2798 0.2913 0.5287 0.0434 40 FE2 2px 0.3512 0.6736 -0.2029 -0.5071 1.6130 -0.2003 -1.2396 0.2244 0.5543 0.3501 41 FE2 2pz -0.0021 0.0018 -0.0014 0.0028 -0.0014 0.0037 -0.0047 0.0037 -0.0041 -0.0001 42 FE2 2pz -0.0154 0.0133 -0.0100 0.0202 -0.0104 0.0267 -0.0338 0.0267 -0.0296 -0.0006 43 FE2 2pz -0.0056 -0.0093 0.0059 -0.0086 -0.0007 0.0177 -0.0033 -0.0017 0.0172 -0.0196 44 FE2 2pz 0.2403 -0.0345 0.0085 -0.1332 -0.0090 -0.6652 0.2030 0.0381 -0.0789 0.3477 45 FE2 2pz 0.6137 -0.4983 -0.8624 0.2894 -0.8387 -0.0062 -1.0398 3.0436 -1.7233 1.4026 46 FE2 3d0 -0.0178 0.0558 -0.0185 0.0643 0.0037 0.0009 0.0100 -0.0560 0.0187 -0.0217 47 FE2 3d0 -0.0054 0.0565 -0.0259 0.0340 -0.0336 -0.0349 0.0244 -0.0039 0.0348 0.0108 48 FE2 3d0 0.1006 -0.1806 0.3731 -0.3791 0.5580 -0.0113 -0.1870 0.2033 -0.8378 0.3533 49 FE2 3d1+ -0.1429 -0.0859 0.0071 -0.1083 -0.0510 -0.1878 -0.4547 -0.1527 -0.0293 0.0486 50 FE2 3d1+ -0.1046 -0.0606 -0.0008 -0.0777 -0.0425 -0.1183 -0.2976 -0.1023 -0.0216 0.0372 51 FE2 3d1+ 0.0484 0.2034 -0.1586 -0.1308 0.2244 0.0656 0.1034 0.1464 0.0678 0.2379 52 FE2 3d2+ -0.1349 -0.0597 -0.0893 -0.1197 0.0042 -0.1307 -0.3186 -0.1093 -0.0225 0.0464 53 FE2 3d2+ -0.0942 -0.0340 -0.0478 -0.0800 0.0038 -0.0913 -0.1943 -0.0687 -0.0209 0.0494 54 FE2 3d2+ 0.1227 -0.0736 0.0616 0.0440 -0.0897 0.0321 -0.4130 -0.0892 0.2059 -0.2500 55 FE2 4f0 -0.0002 0.0011 -0.0001 0.0004 -0.0010 -0.0017 0.0005 -0.0012 0.0011 0.0005 56 FE2 4f1+ -0.0003 0.0002 0.0012 0.0002 0.0007 -0.0011 -0.0016 0.0003 0.0003 -0.0011 57 FE2 4f2+ -0.0004 0.0004 -0.0011 -0.0001 0.0021 -0.0001 0.0004 0.0003 0.0004 -0.0006 58 FE2 4f3+ 0.0006 -0.0007 0.0004 -0.0006 -0.0008 0.0002 0.0004 0.0011 0.0002 -0.0002 59 H1 1s -0.0320 -0.0162 -0.0252 -0.0502 -0.0214 -0.0443 0.0149 0.0173 0.0176 -0.0245 60 H1 1s 0.1696 0.0059 0.1517 -0.0005 0.2504 -0.2569 -0.2360 -0.1110 0.0339 0.1190 61 H23 1s 0.0989 -0.0031 0.0608 -0.1215 -0.0196 -0.0682 0.0585 0.0279 0.0499 0.0588 62 H23 1s 0.2006 -0.0204 0.1650 -0.4326 -0.0869 -0.3468 0.5769 0.1633 0.4496 0.4984 63 O1 1s -0.0358 -0.0160 -0.0369 -0.0130 -0.0537 -0.0270 -0.0010 -0.0113 0.0378 0.0056 64 O1 1s 0.0528 0.0244 0.0840 0.0077 0.1227 0.0276 0.0324 0.0112 -0.0794 -0.0138 65 O1 2px 0.0347 0.0215 0.0264 0.0741 0.0214 0.0111 -0.0933 -0.0510 0.0065 0.0902 66 O1 2px 0.0383 0.0254 0.0377 0.1007 0.0006 0.0780 -0.1141 -0.0826 0.0013 0.1526 67 O1 2px -0.7924 -0.3170 -0.7289 -0.8745 -1.3403 -0.1183 1.2368 0.4226 0.5698 -0.8036 68 O1 2pz -0.0417 0.0500 -0.0034 -0.0079 -0.0626 -0.0626 -0.0242 -0.0369 -0.0960 0.0048 69 O1 2pz -0.0506 0.1206 -0.0392 0.0099 -0.1127 -0.0749 -0.0083 0.0051 -0.1414 0.0204 70 O1 2pz 0.0848 -0.4750 -0.2552 -0.3926 0.3983 0.4076 -0.7190 -0.0331 1.2706 -0.5049 71 O1 3d0 0.0016 0.0001 0.0007 0.0012 -0.0038 0.0026 -0.0014 -0.0016 0.0010 0.0001 72 O1 3d1+ -0.0011 -0.0035 -0.0010 -0.0020 0.0013 -0.0001 -0.0061 -0.0032 0.0036 -0.0038 73 O1 3d2+ 0.0018 -0.0005 0.0023 -0.0054 0.0026 -0.0058 -0.0021 0.0009 0.0010 0.0006 74 O23 1s 0.0354 0.0250 0.0141 0.0174 0.0430 -0.0418 0.0618 0.0177 0.0391 0.0613 75 O23 1s -0.0723 -0.0570 -0.0131 -0.0461 -0.1267 0.0767 -0.1965 -0.0719 -0.0707 -0.2975 76 O23 2px 0.0991 0.0136 0.1017 -0.0981 0.0806 -0.0358 -0.0384 0.0048 -0.0411 0.0600 77 O23 2px 0.1753 0.0304 0.1847 -0.1769 0.1540 -0.0799 -0.0169 0.0199 -0.0262 0.1808 78 O23 2px -1.0683 -0.1997 -1.0612 0.7421 -2.2797 0.8444 0.1917 -0.0269 0.7531 -1.1630 79 O23 2py 0.0880 -0.0415 0.0339 -0.1609 -0.1004 -0.0772 -0.0853 -0.0218 -0.0022 -0.0409 80 O23 2py 0.1260 -0.0060 0.0506 -0.3010 -0.2494 -0.1604 -0.0238 0.0391 0.1130 0.0145 81 O23 2py -0.8437 0.2948 -0.1609 0.6355 0.7322 0.7229 0.9029 0.3802 -0.0280 1.1559 82 O23 2pz 0.0327 0.2080 -0.0574 0.0098 -0.0261 -0.0343 0.0161 0.0761 0.0141 -0.0330 83 O23 2pz 0.0146 0.3499 -0.0855 0.0248 -0.0918 -0.0796 -0.0066 0.1635 -0.0134 0.0058 84 O23 2pz 0.1710 -2.3171 0.4235 0.1685 -0.6278 0.7430 0.6105 -1.1379 -0.1928 -1.2800 85 O23 3d2- 0.0064 -0.0017 0.0044 -0.0153 -0.0042 -0.0066 0.0140 0.0051 0.0095 0.0067 86 O23 3d1- -0.0039 0.0092 -0.0053 -0.0064 -0.0004 -0.0012 -0.0055 0.0011 -0.0023 0.0150 87 O23 3d0 -0.0062 0.0015 -0.0027 0.0039 0.0038 -0.0006 -0.0022 0.0006 -0.0016 -0.0035 88 O23 3d1+ -0.0056 0.0038 0.0065 0.0018 -0.0013 -0.0071 -0.0078 0.0052 0.0023 0.0046 89 O23 3d2+ -0.0023 0.0011 -0.0021 0.0060 0.0017 0.0053 -0.0065 -0.0031 -0.0049 0.0020 90 N12 1s 0.0136 0.0147 -0.0012 -0.0285 -0.0106 -0.0479 0.0135 0.0196 -0.0155 0.0065 91 N12 2px 0.0958 0.0130 -0.0402 -0.0123 -0.0557 0.1837 -0.0780 -0.0346 0.2402 0.1167 92 N12 2px 0.1563 0.0001 -0.0539 -0.1834 -0.1801 0.5702 -0.1756 -0.0618 0.7648 0.4057 93 N12 2py -0.1791 -0.1033 0.0356 0.0902 0.0220 -0.0170 0.0304 0.0269 0.0687 0.0542 94 N12 2py -0.4815 -0.3105 0.1385 0.1573 -0.1428 0.0402 0.0211 0.1101 0.1678 0.0727 95 N12 2pz 0.0002 0.1008 0.0104 -0.1207 0.0081 0.1671 -0.0094 -0.0977 -0.1074 -0.1365 96 N12 2pz -0.0674 0.2728 0.0810 -0.2812 0.0914 0.4357 -0.0093 -0.2960 -0.2915 -0.2858 97 N3 1s 0.0140 0.0114 0.0020 -0.0126 -0.0175 -0.0234 -0.0023 0.0115 0.0008 -0.0109 98 N3 2px -0.1368 0.0650 0.1026 -0.0754 -0.0321 0.0489 -0.0049 0.0392 0.1008 0.0654 99 N3 2px -0.3664 0.2165 0.2154 -0.1292 -0.1991 0.1168 -0.0157 0.0973 0.3583 0.2043 100 N3 2pz -0.0942 0.0018 0.0833 -0.0134 0.0579 0.0818 0.0171 -0.0149 0.0165 0.0692 101 N3 2pz -0.2609 0.0243 0.2183 0.0136 0.1843 0.2212 0.0715 -0.0255 0.0773 0.2957 102 N45 1s 0.0059 -0.0375 0.0247 -0.0408 0.0260 -0.0195 0.0009 -0.0243 0.0239 -0.0022 103 N45 2px 0.0413 0.0258 0.1283 0.0959 -0.2370 0.0068 0.0578 -0.1086 -0.0710 0.1250 104 N45 2px 0.0906 0.0729 0.3731 0.1909 -0.7118 0.0677 0.3238 -0.2924 -0.2078 0.4445 105 N45 2py -0.0472 0.0716 -0.1768 0.0070 0.0592 0.0100 0.1101 -0.0480 -0.0170 0.0398 106 N45 2py -0.0520 0.0589 -0.3798 -0.0883 0.2968 0.0874 0.2564 -0.1821 -0.0295 -0.0719 107 N45 2pz -0.0169 0.0064 -0.0391 -0.0576 0.0811 -0.0942 0.0571 -0.3242 0.0487 0.0654 108 N45 2pz 0.0300 -0.3050 0.1625 -0.3948 0.6072 -0.3728 0.1126 -1.2789 -0.0633 0.3041 109 N6 1s 0.0168 -0.0148 0.0114 -0.0115 -0.0038 0.0070 0.0279 -0.0092 0.0131 -0.0115 110 N6 2px 0.0250 -0.0836 -0.0237 -0.0521 -0.0677 0.0753 0.1131 -0.0342 -0.0444 0.0861 111 N6 2px 0.0834 -0.1809 -0.1528 -0.0699 -0.3152 0.2791 0.3889 -0.0542 -0.0413 0.2698 112 N6 2pz 0.0259 0.0512 0.0979 0.0712 0.0082 -0.0468 0.0536 -0.0465 0.0949 -0.1545 113 N6 2pz 0.1218 0.0605 0.3337 0.1415 0.1018 -0.1085 0.2330 -0.1725 0.2610 -0.5499 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0270 0.0588 0.0717 0.0999 0.1073 0.1185 0.1253 0.1527 0.1576 0.1936 1 FE1 1s 0.0727 -0.0230 -0.0650 0.0417 -0.0210 -0.0306 0.0119 -0.0028 -0.0088 -0.0035 2 FE1 1s 0.1389 -0.0361 -0.1188 0.0851 -0.0451 -0.0418 0.0215 -0.0035 -0.0014 -0.0062 3 FE1 1s 0.2642 -0.1215 -0.2629 0.1257 -0.0559 -0.1925 0.0502 -0.0190 -0.0991 -0.0142 4 FE1 1s -1.6649 1.5825 1.8505 1.0553 0.0342 2.6421 -0.7314 0.7432 0.7745 -0.0738 5 FE1 1s -1.6050 4.5953 -1.2459 8.7795 0.9662 -6.5390 7.2967 0.0018 0.9316 3.0689 6 FE1 1s -0.8895 0.5291 -0.2716 0.7864 0.1884 -0.5637 0.6760 0.0130 0.1757 0.1108 7 FE1 2px -0.0050 0.0049 -0.0030 -0.0033 -0.0175 -0.0010 -0.0016 0.0017 0.0010 -0.0005 8 FE1 2px -0.0362 0.0353 -0.0218 -0.0241 -0.1273 -0.0071 -0.0114 0.0123 0.0070 -0.0035 9 FE1 2px -0.0247 0.0323 -0.0263 -0.0230 -0.1030 -0.0057 -0.0072 0.0307 0.0095 0.0108 10 FE1 2px 0.3718 -0.8344 0.5633 0.5442 1.4758 -0.0639 0.1795 -0.3164 -0.1612 -0.3119 11 FE1 2px -0.3114 0.0884 0.2676 0.6355 -0.6585 -0.3496 -0.5490 -0.7071 0.1630 0.5978 12 FE1 2pz -0.0011 -0.0039 -0.0041 -0.0043 0.0002 -0.0132 0.0035 0.0016 -0.0015 0.0039 13 FE1 2pz -0.0083 -0.0283 -0.0295 -0.0316 0.0013 -0.0963 0.0253 0.0120 -0.0111 0.0283 14 FE1 2pz -0.0081 0.0040 -0.0213 -0.0071 0.0115 -0.0952 0.0513 0.0120 0.0235 0.0286 15 FE1 2pz 0.1692 -0.5111 0.7292 -1.3086 0.0175 1.3175 -0.9100 -0.4965 -0.6751 -0.4063 16 FE1 2pz 1.5067 -1.4863 0.5618 -2.4238 -0.5215 1.5655 -2.1630 0.1883 -0.5245 -0.7070 17 FE1 3d0 0.0209 0.0324 0.0311 0.0467 -0.0314 0.0229 -0.0346 0.0494 -0.0751 -0.0342 18 FE1 3d0 -0.0489 0.0383 0.0000 0.1057 -0.0019 0.0060 -0.0177 0.0491 -0.0887 -0.0372 19 FE1 3d0 0.4187 -0.1258 -0.6136 -0.7666 0.3345 -0.3103 0.8578 -1.0193 2.9619 0.6271 20 FE1 3d1+ 0.0151 0.0090 0.0038 0.0095 -0.0344 0.0128 0.0024 -0.0355 -0.0347 0.0457 21 FE1 3d1+ 0.0170 0.0112 0.0008 0.0086 0.0368 0.0003 0.0064 -0.0316 -0.0383 0.0473 22 FE1 3d1+ -0.2876 -0.0301 0.0919 -0.0748 -0.2320 -0.2614 -0.4792 0.8859 0.5354 -0.1124 23 FE1 3d2+ 0.0205 0.0080 -0.0013 0.0061 0.0655 0.0202 0.0354 -0.0391 -0.0576 0.0335 24 FE1 3d2+ 0.0202 0.0071 -0.0082 -0.0143 -0.0043 0.0205 0.0684 -0.0461 -0.0577 -0.0087 25 FE1 3d2+ -0.3230 -0.0613 0.1360 0.1034 -0.5092 -0.4454 -0.8560 0.3773 1.0904 -0.3887 26 FE1 4f0 0.0009 0.0013 0.0002 0.0010 0.0002 0.0000 0.0009 -0.0003 0.0016 -0.0005 27 FE1 4f1+ -0.0014 0.0002 0.0006 -0.0005 -0.0006 0.0001 -0.0007 0.0013 -0.0003 0.0021 28 FE1 4f2+ 0.0008 -0.0001 0.0002 0.0003 0.0017 0.0002 0.0004 -0.0019 -0.0006 -0.0010 29 FE1 4f3+ 0.0006 0.0000 0.0000 0.0016 -0.0010 0.0021 -0.0008 0.0002 -0.0007 -0.0006 30 FE2 1s 0.0612 0.0616 0.0658 -0.0177 -0.0149 -0.0185 0.0112 0.0280 -0.0106 -0.0345 31 FE2 1s 0.1156 0.1176 0.1270 -0.0202 -0.0351 -0.0191 0.0159 0.0585 -0.0262 -0.0678 32 FE2 1s 0.2247 0.2250 0.2346 -0.1270 -0.0250 -0.1461 0.0693 0.0846 -0.0131 -0.1237 33 FE2 1s -1.3581 -0.9013 -1.3485 2.3230 -0.3051 2.5921 -1.3744 0.1794 -0.8625 0.5290 34 FE2 1s 4.5846 -4.6174 1.2508 -10.1021 -1.0462 4.6560 -6.4735 -0.2036 -0.5932 -2.9394 35 FE2 1s 0.1711 -0.6659 0.1728 -0.8652 -0.0935 0.3987 -0.6548 0.0004 -0.3508 -0.2159 36 FE2 2px -0.0017 -0.0080 -0.0001 -0.0009 -0.0039 0.0059 0.0130 0.0084 0.0016 -0.0009 37 FE2 2px -0.0125 -0.0582 -0.0008 -0.0064 -0.0282 0.0429 0.0951 0.0612 0.0114 -0.0065 38 FE2 2px -0.0101 -0.0540 0.0099 -0.0098 -0.0339 0.0327 0.0708 0.0644 0.0172 0.0135 39 FE2 2px 0.1824 1.0300 -0.3783 -0.1024 0.4549 -0.4652 -1.0878 -0.7640 -0.2367 -0.4008 40 FE2 2px 0.3409 0.0782 -0.4235 -0.1313 0.6732 0.5359 0.4102 0.4913 -0.1419 0.2603 41 FE2 2pz 0.0009 0.0005 -0.0017 0.0104 -0.0021 0.0089 -0.0024 -0.0031 0.0010 -0.0013 42 FE2 2pz 0.0065 0.0033 -0.0126 0.0760 -0.0157 0.0654 -0.0179 -0.0225 0.0075 -0.0096 43 FE2 2pz -0.0388 0.0421 -0.0177 0.1139 -0.0044 0.0257 0.0162 -0.0044 0.0160 -0.0111 44 FE2 2pz 0.8274 -0.4005 0.7204 -1.4665 -0.2220 0.4717 -0.9008 0.5132 -1.2004 -0.1706 45 FE2 2pz 0.8820 -1.7347 0.3928 -2.8823 -0.2686 1.5092 -1.9386 -0.2542 -0.4443 -0.7319 46 FE2 3d0 0.0222 0.0199 -0.0270 0.0788 -0.0106 0.0283 -0.0015 0.0350 -0.0159 -0.0286 47 FE2 3d0 -0.0376 0.0159 -0.0232 0.0624 -0.0008 0.0337 -0.0363 0.0348 -0.0325 -0.0429 48 FE2 3d0 1.0942 -0.6553 0.9882 -1.6272 -0.1688 0.1409 -0.1053 -0.7757 -0.5818 0.7460 49 FE2 3d1+ -0.0953 0.0157 0.0234 0.0394 -0.0072 -0.1106 -0.1135 -0.0513 0.0302 -0.0750 50 FE2 3d1+ -0.0625 0.0081 0.0091 0.0204 -0.0221 -0.0548 -0.0533 -0.0166 0.0269 -0.0642 51 FE2 3d1+ 0.0383 0.2772 -0.0347 0.2552 -0.0481 0.0689 0.3159 -0.7300 -0.7167 0.2337 52 FE2 3d2+ -0.0620 0.0428 0.0156 0.0578 0.0046 -0.0754 -0.0684 -0.1147 -0.0685 0.0362 53 FE2 3d2+ -0.0405 0.0348 0.0057 0.0233 -0.0264 -0.0390 0.0103 -0.0911 -0.0612 -0.0089 54 FE2 3d2+ 0.0840 -0.3502 -0.0024 -0.3402 0.3653 0.1576 -0.2546 0.9735 0.9679 -0.8195 55 FE2 4f0 -0.0019 0.0005 -0.0001 0.0006 0.0004 -0.0005 0.0007 0.0005 0.0010 0.0003 56 FE2 4f1+ 0.0000 0.0004 0.0001 -0.0007 -0.0004 0.0005 0.0005 0.0013 -0.0005 0.0028 57 FE2 4f2+ 0.0002 -0.0007 -0.0001 -0.0008 -0.0008 0.0008 0.0005 0.0022 0.0008 0.0012 58 FE2 4f3+ 0.0002 0.0018 0.0002 0.0023 -0.0006 0.0017 0.0002 0.0008 -0.0003 -0.0002 59 H1 1s -0.0620 -0.0165 0.0071 -0.0472 0.0305 -0.0381 -0.0186 0.0144 0.0050 0.1638 60 H1 1s -0.4524 -0.1529 0.0297 -0.4292 0.3014 -0.5016 -0.2928 0.4191 0.0341 1.9001 61 H23 1s -0.0970 -0.0582 -0.0306 -0.0921 0.0496 -0.0789 0.0681 -0.1344 0.0631 -0.1669 62 H23 1s -0.8133 -0.4160 -0.3392 -0.5882 0.3424 -1.0389 0.8295 -1.2875 -0.0424 -2.2306 63 O1 1s -0.0606 -0.0166 0.0045 -0.0282 0.0621 -0.0468 -0.0324 -0.0147 -0.0250 0.0445 64 O1 1s 0.1874 0.0770 -0.0272 0.2075 -0.5850 0.4756 0.2472 0.2372 0.0986 -0.3612 65 O1 2px -0.0584 -0.0120 -0.0138 0.0125 0.0471 -0.0074 0.0095 -0.0988 -0.0320 -0.1404 66 O1 2px 0.0430 -0.0147 -0.0104 -0.0126 0.1344 -0.0002 0.0766 -0.3663 -0.0665 -0.4420 67 O1 2px 0.5352 0.1666 0.1728 0.2165 -0.4923 0.8529 0.4066 -0.2632 -0.0283 -1.4922 68 O1 2pz -0.0319 -0.0464 -0.0079 0.0936 -0.0667 -0.0809 -0.0390 -0.0724 0.0320 0.0289 69 O1 2pz -0.0800 -0.0480 0.0620 0.2341 -0.1518 -0.1981 -0.0601 -0.1409 0.0780 0.0475 70 O1 2pz 0.5386 0.4679 -2.2100 -2.3601 0.6889 1.5493 -0.8421 0.4336 0.4593 -0.8300 71 O1 3d0 0.0034 0.0012 0.0013 0.0075 0.0014 0.0067 -0.0085 0.0032 0.0070 -0.0117 72 O1 3d1+ -0.0010 0.0011 -0.0173 -0.0005 -0.0018 -0.0001 -0.0064 -0.0037 -0.0009 0.0007 73 O1 3d2+ -0.0093 -0.0026 0.0005 -0.0037 0.0005 0.0013 -0.0034 0.0034 0.0070 0.0166 74 O23 1s -0.1410 -0.0612 -0.0350 -0.0649 0.0093 -0.0575 0.0401 0.0316 -0.0318 -0.0189 75 O23 1s 0.6354 0.3505 0.2326 0.6392 0.1355 0.6540 -0.5022 -0.1526 0.1120 0.2871 76 O23 2px 0.0639 -0.0049 -0.0290 0.0635 -0.0424 -0.0193 -0.0271 0.0425 0.1144 -0.1668 77 O23 2px 0.0194 -0.0219 -0.0772 0.1773 0.0011 -0.0759 -0.1295 0.0849 0.2383 -0.4252 78 O23 2px -1.2469 -0.6107 0.0670 -1.4466 -0.6161 -1.1083 0.5386 0.7651 0.6080 -2.4565 79 O23 2py 0.1404 0.0656 0.0079 0.0640 0.0491 -0.0185 0.0716 -0.2182 -0.0870 -0.1963 80 O23 2py 0.0562 0.1595 -0.0377 0.2430 0.1693 -0.0500 0.1959 -0.5900 -0.3549 -0.5759 81 O23 2py -0.7648 -0.3023 -0.6030 -0.4984 0.7056 -1.5923 1.1206 -1.3829 -1.4289 -1.4454 82 O23 2pz 0.0485 -0.0452 -0.1767 0.0469 0.0734 0.0195 0.1282 0.0036 0.0825 0.0516 83 O23 2pz 0.0575 0.0097 -0.2627 0.1144 0.1753 0.0292 0.2655 0.0262 0.1670 0.0871 84 O23 2pz 0.0367 -2.9154 -0.0261 -1.2487 -0.7886 0.9872 -2.1404 -0.7627 1.1606 -0.8107 85 O23 3d2- -0.0114 -0.0042 0.0000 -0.0062 0.0183 0.0022 0.0016 -0.0335 0.0023 0.0001 86 O23 3d1- -0.0045 0.0303 0.0176 -0.0099 -0.0079 -0.0074 -0.0071 -0.0004 0.0029 -0.0009 87 O23 3d0 0.0044 0.0085 0.0026 0.0213 -0.0108 0.0292 -0.0020 0.0034 -0.0145 0.0119 88 O23 3d1+ 0.0022 0.0090 0.0117 -0.0079 0.0106 0.0050 0.0117 0.0084 0.0029 -0.0049 89 O23 3d2+ 0.0159 0.0081 0.0011 0.0153 0.0170 -0.0034 -0.0105 -0.0106 -0.0201 0.0150 90 N12 1s 0.0249 -0.0238 -0.0375 -0.0125 -0.0711 -0.0296 -0.0242 -0.0093 -0.0110 -0.0022 91 N12 2px 0.0046 -0.0951 0.1408 0.0308 -0.0767 0.0361 0.0750 -0.0351 -0.0085 0.0701 92 N12 2px 0.1950 -0.4726 0.6627 0.0025 -0.0711 0.4458 0.6153 -0.5354 -0.0926 0.5265 93 N12 2py -0.0252 0.0957 0.0388 -0.0263 0.0906 0.0596 -0.0273 -0.0248 0.1162 -0.0326 94 N12 2py -0.0244 0.2410 0.2763 -0.3175 0.6794 0.4495 -0.3681 -0.1098 1.3995 -0.1356 95 N12 2pz -0.1713 0.0396 0.0207 -0.0607 0.0620 0.0723 -0.0137 0.0458 -0.1521 -0.0965 96 N12 2pz -0.7132 0.0703 0.2768 -0.1375 0.5574 0.7267 -0.3754 0.4563 -1.6066 -0.6135 97 N3 1s 0.0209 -0.0269 -0.0096 -0.0094 0.0418 -0.0048 0.0008 0.0299 -0.0132 -0.0026 98 N3 2px 0.1007 -0.0802 -0.0440 0.0318 -0.0312 -0.0580 -0.0182 0.0235 -0.0477 -0.0054 99 N3 2px 0.3261 -0.3988 -0.1371 0.3763 0.1563 -0.4786 -0.1550 0.4377 -0.5115 -0.0700 100 N3 2pz -0.0550 0.0034 0.0301 0.0308 -0.0568 -0.0059 -0.0845 0.0497 -0.0455 0.0207 101 N3 2pz -0.2943 0.0568 0.1504 0.0976 -0.5820 0.0812 -0.4907 0.1948 -0.3532 -0.1431 102 N45 1s 0.0059 0.0309 0.0227 0.0072 0.0028 -0.0175 0.0651 0.0443 -0.0101 -0.0101 103 N45 2px -0.0144 0.0413 -0.1632 -0.0634 -0.0281 0.1056 0.0201 -0.0309 -0.0369 0.0966 104 N45 2px -0.0387 0.4100 -0.6878 -0.1807 -0.2089 0.4536 0.2121 -0.5991 -0.4953 0.7661 105 N45 2py 0.0162 -0.1521 -0.0293 0.0220 0.0400 0.0659 -0.0675 -0.0645 0.0311 0.0087 106 N45 2py 0.1091 -0.6413 0.0153 0.1364 0.2564 0.1741 -0.6997 -0.3242 0.5896 -0.0651 107 N45 2pz 0.1141 0.0304 0.0172 -0.0702 0.0151 0.0257 -0.0179 0.0283 0.0447 0.0089 108 N45 2pz 0.9933 -0.3821 0.3466 -1.2772 0.0161 0.4001 0.0354 0.1509 0.0798 0.1503 109 N6 1s 0.0016 0.0392 0.0178 0.0070 -0.0022 -0.0432 -0.0236 -0.0009 -0.0032 0.0078 110 N6 2px 0.0336 0.0748 -0.0009 -0.0011 0.0105 -0.0311 0.0255 0.0383 0.0045 -0.0329 111 N6 2px 0.1100 0.4190 -0.0461 -0.0648 0.1712 -0.3490 -0.2825 0.3153 0.0482 -0.1896 112 N6 2pz 0.0371 0.0137 0.0866 -0.0476 -0.0469 -0.0095 -0.0028 -0.0739 -0.0103 -0.0356 113 N6 2pz 0.3580 0.0432 0.5184 -0.5135 -0.2163 -0.1794 -0.3459 -0.6164 -0.2692 0.1060 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2316 0.2638 0.2906 0.2934 0.3298 0.3917 0.6414 0.7152 0.7521 0.7962 1 FE1 1s -0.0048 0.0008 0.0618 -0.0347 -0.0458 0.0199 0.0247 0.0022 0.0001 0.0020 2 FE1 1s -0.0048 0.0063 0.1105 -0.0603 -0.0846 0.0440 0.0840 0.0022 0.0008 0.0622 3 FE1 1s -0.0387 -0.0190 0.2814 -0.1648 -0.1992 0.0571 -0.0503 0.0185 -0.0017 -0.2483 4 FE1 1s 0.6407 0.2110 -1.8592 1.4285 1.2608 -1.2065 0.8076 -0.0878 -0.0622 1.0645 5 FE1 1s -3.4570 -2.0381 -1.4191 0.9968 0.8581 13.2629 0.0805 -0.0700 0.3131 -3.2529 6 FE1 1s -0.0978 -0.1016 -0.2674 -0.1607 0.2912 0.8063 -0.1059 -0.1044 0.0142 0.0690 7 FE1 2px 0.0021 0.0103 -0.0086 -0.0015 -0.0123 0.0030 0.0018 0.0151 -0.0077 0.0017 8 FE1 2px 0.0151 0.0754 -0.0629 -0.0108 -0.0901 0.0217 0.0136 0.1134 -0.0577 0.0126 9 FE1 2px 0.0230 0.0597 -0.0521 -0.0301 -0.0892 0.0162 -0.0066 -0.0711 0.0401 -0.0085 10 FE1 2px -0.6173 -0.3187 1.2794 0.6394 1.7933 -0.3139 0.0517 0.4729 0.0398 0.0240 11 FE1 2px 0.0607 -0.8715 0.4857 0.0519 0.7324 -0.4610 -0.0439 -0.6830 0.0685 -0.0371 12 FE1 2pz -0.0006 -0.0023 -0.0124 0.0076 0.0071 0.0098 0.0160 0.0000 -0.0011 0.0112 13 FE1 2pz -0.0040 -0.0167 -0.0907 0.0557 0.0522 0.0721 0.1192 -0.0001 -0.0084 0.0839 14 FE1 2pz -0.0065 0.0011 -0.1377 0.0583 0.0911 0.0214 -0.0744 -0.0084 0.0083 0.0250 15 FE1 2pz -0.1413 -0.2111 3.0179 -0.7004 -2.2289 -0.2838 0.2346 -0.0216 0.0895 -0.4862 16 FE1 2pz 0.6732 0.4709 0.4793 -0.0219 -0.4479 -3.2646 -0.2263 0.2402 -0.0964 -0.1371 17 FE1 3d0 -0.0114 0.0020 -0.0655 -0.0361 0.0741 0.0743 -0.1673 -0.0065 0.0058 0.3608 18 FE1 3d0 -0.0101 -0.0153 0.0183 -0.0634 0.0134 -0.0017 0.2663 0.0120 -0.0150 -0.6479 19 FE1 3d0 0.7737 1.0494 -1.7127 0.3834 0.9254 -2.6327 -0.8353 0.2537 -0.1791 1.8423 20 FE1 3d1+ 0.0776 -0.0267 0.0121 -0.0222 -0.0077 -0.0018 -0.0271 -0.1318 0.1165 -0.0399 21 FE1 3d1+ 0.0494 -0.0273 -0.0026 0.0010 0.0354 -0.0148 0.0623 0.4528 -0.3047 0.1016 22 FE1 3d1+ -1.8647 0.6373 -1.0164 -0.4814 -1.5211 -0.1127 -0.0586 -1.1341 0.2978 -0.0203 23 FE1 3d2+ 0.0753 0.0484 0.0020 0.0118 0.0183 -0.0001 0.0012 0.0545 0.0603 0.0026 24 FE1 3d2+ 0.0951 0.0561 -0.0105 0.0167 -0.0244 0.0394 -0.0148 -0.2353 -0.0247 -0.0265 25 FE1 3d2+ -2.1890 -1.5634 0.2211 -0.1581 0.3068 -0.5209 0.0323 -0.1172 -0.1255 0.1020 26 FE1 4f0 0.0004 0.0016 -0.0009 -0.0034 0.0014 -0.0016 -0.0027 -0.0004 0.0000 0.0052 27 FE1 4f1+ -0.0008 0.0015 -0.0011 -0.0016 -0.0021 -0.0008 -0.0004 -0.0013 0.0019 -0.0001 28 FE1 4f2+ -0.0006 -0.0027 0.0010 0.0009 0.0021 -0.0006 0.0001 0.0016 0.0001 -0.0001 29 FE1 4f3+ 0.0009 0.0003 0.0022 -0.0012 -0.0013 -0.0007 0.0007 -0.0001 -0.0001 -0.0002 30 FE2 1s 0.0042 0.0163 -0.0291 -0.0661 0.0513 -0.0288 0.0253 -0.0034 -0.0013 0.0085 31 FE2 1s 0.0043 0.0301 -0.0509 -0.1202 0.0952 -0.0649 0.0976 -0.0134 0.0063 0.0287 32 FE2 1s 0.0331 0.0686 -0.1376 -0.2906 0.2200 -0.0794 -0.1054 0.0157 -0.0439 -0.0046 33 FE2 1s -0.3432 -0.6679 0.8372 2.2123 -1.3368 1.1705 1.2918 -0.1992 0.2903 -0.8535 34 FE2 1s 3.2678 2.1377 1.2221 -0.8909 -0.9364 -13.2609 -0.4858 0.2300 -0.4051 3.1072 35 FE2 1s 0.1363 0.0875 0.4114 -0.1509 -0.2671 -0.8358 -0.0943 0.0753 -0.0074 -0.0604 36 FE2 2px -0.0045 0.0023 0.0106 0.0043 0.0123 -0.0018 0.0011 -0.0072 -0.0166 -0.0006 37 FE2 2px -0.0330 0.0169 0.0782 0.0315 0.0905 -0.0133 0.0081 -0.0541 -0.1250 -0.0042 38 FE2 2px -0.0321 0.0072 0.0819 0.0152 0.0981 -0.0095 -0.0021 0.0333 0.0765 0.0010 39 FE2 2px 0.4936 0.6781 -1.3614 -0.2188 -1.7785 0.3853 -0.0454 -0.4413 -0.2038 -0.0028 40 FE2 2px 0.2844 -0.5134 -0.8102 -0.4266 -0.7744 -0.0705 0.0145 0.4973 0.4658 -0.0185 41 FE2 2pz -0.0022 0.0029 -0.0057 -0.0104 0.0088 0.0134 -0.0204 0.0016 -0.0027 0.0078 42 FE2 2pz -0.0163 0.0213 -0.0415 -0.0761 0.0643 0.0992 -0.1522 0.0118 -0.0203 0.0586 43 FE2 2pz -0.0064 0.0238 -0.0802 -0.1015 0.1006 0.0350 0.0749 -0.0057 -0.0018 -0.0666 44 FE2 2pz -0.0137 -0.6534 2.2423 1.6934 -2.3588 -0.7141 0.2004 -0.0395 0.1487 -0.4027 45 FE2 2pz 0.7255 0.4612 0.6299 -0.3420 -0.3988 -3.0807 0.2366 -0.0034 0.0199 0.6111 46 FE2 3d0 0.0242 0.0034 0.0825 -0.0094 -0.0581 -0.1234 -0.1544 -0.0048 0.0226 0.3043 47 FE2 3d0 0.0385 -0.0017 0.0407 -0.0525 -0.0161 0.0073 0.2423 0.0105 -0.0395 -0.5200 48 FE2 3d0 -1.3414 -0.6859 0.9294 1.0989 -1.0940 3.2451 -0.2271 -0.0552 0.2213 -0.3994 49 FE2 3d1+ 0.0619 0.0983 0.0406 0.0694 -0.0057 0.0323 0.0124 -0.0744 -0.2472 -0.0289 50 FE2 3d1+ 0.0310 0.0828 0.0284 0.0342 0.0329 0.0246 -0.0114 0.1730 0.5601 0.0409 51 FE2 3d1+ -1.6026 -0.3140 -1.4404 -0.4986 -1.5469 -0.6952 0.0328 -0.7543 -0.7799 0.0220 52 FE2 3d2+ -0.0639 0.0828 0.0090 0.0317 -0.0005 -0.0763 0.0025 -0.1054 0.0307 0.0488 53 FE2 3d2+ -0.0947 0.0718 0.0267 0.0431 0.0249 0.0342 0.0069 0.1770 0.0242 -0.0916 54 FE2 3d2+ 2.2353 -0.8847 -0.4477 -0.2880 -0.5788 0.8228 -0.0761 0.3478 -0.0822 0.0244 55 FE2 4f0 0.0008 -0.0001 -0.0031 0.0019 0.0012 -0.0021 0.0021 0.0001 -0.0005 -0.0027 56 FE2 4f1+ 0.0003 0.0005 0.0022 -0.0001 0.0025 -0.0008 -0.0002 0.0002 0.0025 -0.0001 57 FE2 4f2+ -0.0011 0.0016 0.0022 0.0000 0.0028 0.0000 0.0000 0.0008 0.0005 0.0002 58 FE2 4f3+ -0.0007 0.0004 -0.0010 -0.0017 0.0018 0.0008 0.0004 -0.0001 -0.0004 -0.0009 59 H1 1s 0.0166 -0.0165 0.0109 -0.0749 0.0037 -0.0061 0.0867 -0.0524 0.1443 -0.0857 60 H1 1s 0.2813 -0.6103 0.4250 -1.9792 0.0542 -0.0688 -0.3002 0.0403 -0.1721 0.1137 61 H23 1s -0.0336 0.0250 0.0197 -0.0528 -0.0120 0.0946 0.2051 0.0867 -0.2130 -0.2110 62 H23 1s -0.3207 0.9399 0.8619 -2.0145 0.1119 0.2190 -0.6521 -0.0020 0.1629 0.2939 63 O1 1s 0.0186 -0.0696 -0.0146 0.0082 -0.0051 -0.0200 -0.0237 -0.0071 0.0078 0.0158 64 O1 1s -0.1945 1.0510 0.1711 0.3062 0.0713 0.1418 -0.0116 -0.0873 0.2203 -0.1354 65 O1 2px -0.0128 0.0291 -0.0769 0.2871 -0.0081 -0.0187 0.0676 -0.0296 0.0744 -0.0082 66 O1 2px -0.0522 0.0139 -0.2620 0.8427 -0.0462 -0.0067 -0.0194 -0.0283 0.0929 0.0533 67 O1 2px -0.5159 2.0055 -0.1657 2.1399 0.0362 0.3747 0.1931 0.0168 0.0027 0.0758 68 O1 2pz 0.0698 0.0433 0.0027 0.0099 -0.2149 0.0215 -0.0065 0.0499 0.0099 0.0008 69 O1 2pz 0.1708 0.1204 -0.0806 -0.0267 -0.6222 -0.0265 0.0240 0.0197 0.0257 -0.0813 70 O1 2pz 2.8749 1.0698 -1.0362 -0.4830 -0.0298 -2.5985 -0.2551 0.7560 -0.0155 1.2778 71 O1 3d0 -0.0006 -0.0062 0.0010 -0.0016 -0.0006 0.0046 -0.0260 0.0018 -0.0082 0.0296 72 O1 3d1+ -0.0005 0.0017 0.0075 0.0024 -0.0162 -0.0038 0.0030 0.0202 0.0090 -0.0076 73 O1 3d2+ -0.0005 0.0065 -0.0001 0.0045 0.0003 0.0028 0.0229 -0.0119 0.0341 -0.0295 74 O23 1s 0.0004 0.0451 0.0016 0.0660 0.0025 -0.0333 -0.0413 -0.0070 0.0129 0.0446 75 O23 1s 0.1108 -0.8512 -0.2327 -0.0807 -0.0543 -0.0954 -0.0265 0.1573 -0.2835 -0.2344 76 O23 2px -0.0329 0.0740 0.0857 -0.1988 0.0093 0.0437 -0.0619 0.0613 -0.2642 0.0095 77 O23 2px -0.0377 0.0235 0.1952 -0.5261 0.0131 0.0711 0.0080 -0.1183 0.4131 -0.0973 78 O23 2px -0.4318 0.8529 0.8140 -1.0702 -0.0013 0.7710 -0.2662 0.3172 -0.4519 -0.0386 79 O23 2py -0.0186 0.1117 0.1211 -0.3377 0.0264 0.0140 -0.1750 -0.0536 0.2188 0.0130 80 O23 2py -0.0317 0.1786 0.2680 -0.8090 0.0399 0.0324 0.0821 0.0767 -0.2424 -0.1746 81 O23 2py -0.2013 2.0607 1.0371 -1.7811 0.2806 -0.0496 -0.3346 -0.1975 0.2029 -0.1400 82 O23 2pz -0.0519 -0.0753 0.2718 0.0863 -0.0577 -0.0068 -0.0104 -0.0305 -0.0018 0.0105 83 O23 2pz -0.0916 -0.1489 0.6459 0.1896 -0.0327 -0.1744 0.0408 0.0232 0.0115 -0.2218 84 O23 2pz 0.1714 1.1882 -0.7304 -0.6475 1.5585 -7.7312 -0.3756 -0.6961 -0.4908 2.7585 85 O23 3d2- 0.0001 -0.0170 -0.0135 0.0155 -0.0032 0.0018 0.0518 0.0118 -0.0207 -0.0601 86 O23 3d1- -0.0152 0.0057 -0.0368 -0.0088 0.0137 0.0120 -0.0031 0.0428 0.0135 0.0302 87 O23 3d0 0.0015 0.0119 0.0033 -0.0058 0.0040 -0.0120 -0.0621 -0.0038 0.0147 0.0851 88 O23 3d1+ 0.0236 0.0010 -0.0075 0.0003 0.0271 0.0235 -0.0057 -0.0087 -0.0156 0.0015 89 O23 3d2+ 0.0067 -0.0135 -0.0023 -0.0127 0.0021 -0.0214 -0.0343 -0.0229 0.0720 0.0422 90 N12 1s 0.0180 -0.0431 -0.0034 0.0155 0.0393 -0.0105 0.0615 0.0722 -0.0346 0.0769 91 N12 2px 0.0870 0.0375 -0.0217 0.0178 0.0799 -0.0826 -0.2437 -0.0365 0.0240 -0.2402 92 N12 2px 1.1714 0.8553 0.2080 0.0919 -0.0581 -0.2642 0.2384 0.6689 -0.2469 0.5379 93 N12 2py -0.0396 -0.0303 -0.0892 0.0228 0.0833 -0.1548 -0.4775 -0.3887 0.1918 -0.4842 94 N12 2py -1.0305 0.0192 0.1728 -0.0594 -0.2649 -0.9256 0.3325 0.3635 -0.1916 0.9423 95 N12 2pz 0.0750 -0.0766 -0.0318 0.0179 0.0789 -0.0393 -0.2381 -0.2704 0.0998 -0.3112 96 N12 2pz 0.3438 -0.2486 0.7083 -0.1130 0.0724 0.6847 0.8168 0.4709 -0.1796 0.3848 97 N3 1s -0.0053 0.0414 -0.0298 0.0031 -0.0184 0.0067 0.0145 -0.0770 0.0309 0.0245 98 N3 2px -0.0342 -0.0401 0.0545 -0.0112 -0.0221 0.0750 0.1632 -0.2319 0.1013 0.1194 99 N3 2px -0.6615 -0.0753 -0.0534 0.0089 0.1560 0.3550 -0.0036 0.4805 -0.1765 -0.3114 100 N3 2pz -0.0580 0.0546 -0.0496 -0.0092 0.0012 -0.0907 -0.1236 0.4517 -0.1602 -0.2003 101 N3 2pz -0.3956 -0.3496 0.1782 -0.2509 -0.3462 0.2557 0.4217 -1.0362 0.3359 0.2643 102 N45 1s -0.0006 -0.0412 -0.0228 0.0028 -0.0456 -0.0187 0.0704 -0.0463 -0.0644 -0.0126 103 N45 2px -0.0765 0.0024 0.0154 0.0332 -0.0769 0.1158 -0.2966 0.0352 -0.0243 0.0310 104 N45 2px -1.2556 0.4442 -0.1241 -0.0062 0.1839 0.3220 0.3054 -0.5005 -0.5175 -0.1135 105 N45 2py 0.0130 -0.0688 0.0476 0.0784 -0.1047 0.2296 -0.5259 0.2903 0.3655 0.0633 106 N45 2py 0.7102 -0.0264 -0.2104 -0.0031 0.1899 1.5448 0.4372 -0.2182 -0.2871 -0.2076 107 N45 2pz 0.0263 0.0817 -0.0138 -0.0499 0.0783 -0.0037 0.2785 -0.1961 -0.2333 -0.0353 108 N45 2pz 0.0321 -0.2385 0.3868 0.3532 -0.0493 0.9758 -0.7565 0.4540 0.4667 0.1102 109 N6 1s 0.0020 0.0256 0.0381 0.0256 0.0258 0.0034 0.0340 0.0356 0.0808 -0.0084 110 N6 2px 0.0441 -0.0109 -0.0695 -0.0692 0.0223 -0.0664 0.2984 0.1736 0.4376 -0.0480 111 N6 2px 0.6888 0.2326 0.2270 0.0964 -0.1269 -0.4517 -0.2753 -0.3279 -0.7075 0.1311 112 N6 2pz -0.0638 -0.0405 -0.0663 -0.0454 -0.0100 -0.0244 0.1334 0.1654 0.2914 -0.0163 113 N6 2pz -0.6824 0.0507 -0.0887 0.1753 -0.3880 0.2351 -0.3705 -0.3703 -0.5758 0.0858 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8181 0.8842 0.9563 1.0691 1.0781 1.1692 1.1834 1.1945 1.2231 1.2444 1 FE1 1s -0.0081 -0.0041 -0.0005 -0.0035 -0.0079 0.0039 -0.0226 -0.0481 -0.0037 -0.0181 2 FE1 1s 0.0030 -0.0069 -0.0076 -0.0100 -0.0113 0.0061 -0.0540 -0.1159 -0.0053 -0.0329 3 FE1 1s -0.1292 -0.0242 0.0285 -0.0119 -0.0646 0.0249 -0.0710 -0.1523 -0.0293 -0.1112 4 FE1 1s 1.7007 0.3091 -0.2603 0.6223 0.8974 -0.0092 0.4165 1.0832 0.0737 0.4389 5 FE1 1s -5.4182 -1.6041 1.1543 -0.0123 -0.6100 0.1060 0.4285 1.5939 -0.0876 -0.0627 6 FE1 1s 0.0544 0.0190 0.0016 0.0035 -0.2131 0.0440 -0.0917 -0.1305 0.0642 0.2706 7 FE1 2px -0.0003 -0.0064 0.0046 -0.0009 -0.0031 0.0001 0.0011 -0.0013 -0.0028 0.0079 8 FE1 2px -0.0020 -0.0484 0.0345 -0.0068 -0.0240 0.0007 0.0085 -0.0100 -0.0212 0.0599 9 FE1 2px 0.0046 0.0155 -0.0146 0.0125 0.0044 -0.0147 -0.0223 0.0277 0.0131 -0.0397 10 FE1 2px -0.0075 0.1095 -0.2104 -0.2756 0.1185 0.4097 -0.0581 -0.1945 -0.0591 -0.1058 11 FE1 2px 0.0429 0.3404 -0.0177 0.2301 0.0612 -0.3781 -0.0106 -0.0119 0.0952 -0.1717 12 FE1 2pz 0.0154 0.0013 -0.0034 -0.0031 0.0027 -0.0025 0.0017 -0.0010 -0.0026 -0.0061 13 FE1 2pz 0.1158 0.0095 -0.0256 -0.0235 0.0206 -0.0192 0.0127 -0.0084 -0.0197 -0.0465 14 FE1 2pz -0.0668 -0.0064 0.0106 0.0132 0.0012 0.0030 0.0312 0.0863 0.0229 0.0668 15 FE1 2pz -0.7826 -0.0883 0.0882 -0.2261 -0.5851 0.1711 -0.7444 -1.5955 -0.0895 -0.5167 16 FE1 2pz 0.6873 0.1856 -0.1238 -0.1274 0.2850 -0.0903 -0.0024 -0.2313 -0.0537 -0.3791 17 FE1 3d0 -0.2062 -0.0349 -0.0028 0.0657 0.0608 0.0595 -0.1450 -0.2817 -0.0039 -0.0590 18 FE1 3d0 0.3666 0.0615 0.0115 -0.0939 -0.0752 -0.1365 0.3771 0.7612 0.0000 0.1587 19 FE1 3d0 1.1693 0.2568 -0.3673 -0.2798 0.5454 -0.1845 0.0190 -0.4322 -0.0189 -0.4857 20 FE1 3d1+ 0.0175 -0.2650 -0.1961 -0.1723 0.2239 0.1243 0.1027 -0.0942 0.2219 0.1819 21 FE1 3d1+ -0.0289 0.4388 0.4198 0.3938 -0.5122 -0.2997 -0.2994 0.2742 -0.4436 -0.3672 22 FE1 3d1+ 0.1038 -0.3708 -0.7273 0.1256 -0.0865 0.0487 -0.0080 0.1476 0.2930 0.4088 23 FE1 3d2+ 0.0257 -0.3180 -0.3630 0.1887 -0.2570 0.0032 0.0606 0.0427 -0.0946 -0.0694 24 FE1 3d2+ -0.0524 0.6757 0.7298 -0.4137 0.5900 -0.0364 -0.1233 -0.1306 0.2107 0.1187 25 FE1 3d2+ 0.1636 -0.9756 -0.9772 0.2951 -0.5602 0.0965 -0.3568 0.2125 0.0834 0.0792 26 FE1 4f0 -0.0004 0.0007 -0.0008 0.0007 0.0007 -0.0011 0.0031 0.0053 -0.0015 -0.0019 27 FE1 4f1+ 0.0008 -0.0017 0.0008 0.0008 0.0001 -0.0013 -0.0026 0.0009 -0.0005 -0.0019 28 FE1 4f2+ 0.0001 -0.0021 -0.0005 -0.0021 0.0018 -0.0030 -0.0049 -0.0004 -0.0011 0.0006 29 FE1 4f3+ 0.0009 0.0007 -0.0001 0.0012 -0.0010 0.0011 -0.0027 -0.0054 -0.0013 -0.0033 30 FE2 1s 0.0115 0.0049 -0.0040 -0.0041 0.0027 -0.0111 0.0265 0.0458 0.0007 0.0140 31 FE2 1s -0.0284 0.0045 -0.0078 -0.0068 0.0057 -0.0258 0.0641 0.1140 0.0005 0.0220 32 FE2 1s 0.2785 0.0458 -0.0210 -0.0333 0.0080 -0.0418 0.0835 0.1280 0.0092 0.1009 33 FE2 1s -1.5413 -0.3024 0.2590 0.8224 0.1339 0.5245 -0.7449 -0.7841 -0.0458 -0.2749 34 FE2 1s 5.3238 1.4713 -1.1113 0.2313 0.9977 -0.0197 -0.4578 -1.6146 0.0128 -0.0020 35 FE2 1s -0.0277 0.0208 -0.0099 -0.1327 0.0264 -0.0831 0.1133 0.1234 -0.0450 -0.2534 36 FE2 2px -0.0006 -0.0084 -0.0001 -0.0023 0.0007 -0.0023 0.0022 -0.0027 -0.0047 0.0037 37 FE2 2px -0.0046 -0.0636 -0.0007 -0.0175 0.0053 -0.0174 0.0167 -0.0202 -0.0362 0.0281 38 FE2 2px 0.0095 0.0225 -0.0087 0.0115 0.0002 -0.0004 -0.0319 0.0087 0.0302 -0.0296 39 FE2 2px -0.0665 0.0715 0.2202 -0.2507 0.0169 0.3334 0.0747 0.2687 -0.1188 0.1901 40 FE2 2px -0.0276 0.3401 -0.0905 0.1850 0.0907 -0.3428 0.0341 -0.0902 0.4124 -0.0267 41 FE2 2pz 0.0136 0.0021 -0.0016 0.0013 0.0022 0.0001 0.0002 0.0006 -0.0009 -0.0032 42 FE2 2pz 0.1026 0.0157 -0.0119 0.0105 0.0167 0.0011 0.0011 0.0040 -0.0068 -0.0244 43 FE2 2pz 0.0116 0.0029 0.0038 -0.0103 -0.0069 -0.0179 0.0405 0.0723 0.0050 0.0459 44 FE2 2pz -0.8110 -0.1641 0.1125 0.4798 -0.0345 0.4760 -0.9175 -1.4746 -0.0579 -0.4314 45 FE2 2pz 0.3252 0.2125 -0.1511 0.0253 0.1488 -0.0214 -0.0094 -0.1359 -0.0606 -0.3102 46 FE2 3d0 -0.2606 -0.0217 0.0045 0.0634 0.0954 -0.0260 0.1332 0.2903 -0.0248 0.0444 47 FE2 3d0 0.4849 0.0481 -0.0150 -0.0737 -0.1694 0.0974 -0.3725 -0.7751 0.0479 -0.1256 48 FE2 3d0 -2.6183 -0.5893 0.4169 -0.1030 -0.3228 0.0360 0.0485 0.3569 0.0730 0.3663 49 FE2 3d1+ -0.0794 0.1960 -0.1897 0.0348 0.0306 -0.2065 0.0564 -0.0863 0.1279 0.1061 50 FE2 3d1+ 0.1411 -0.2999 0.4396 -0.0661 -0.0620 0.3908 0.0336 0.1277 -0.2288 -0.1770 51 FE2 3d1+ -0.0628 0.3990 -0.7423 0.0765 -0.0675 0.0264 0.1157 0.0312 -0.1816 0.5361 52 FE2 3d2+ 0.1035 -0.2802 0.3947 0.0537 -0.0694 -0.0857 0.1435 -0.0939 0.0900 -0.0435 53 FE2 3d2+ -0.1865 0.6278 -0.7895 -0.0864 0.1567 0.0910 -0.2477 0.1729 -0.1236 0.1537 54 FE2 3d2+ 0.0879 -1.1012 1.1125 -0.1422 -0.0966 -0.1383 -0.1981 0.2108 0.3027 -0.4689 55 FE2 4f0 0.0055 0.0008 -0.0006 -0.0003 0.0005 -0.0008 0.0025 0.0056 -0.0009 -0.0009 56 FE2 4f1+ 0.0006 -0.0013 -0.0015 0.0001 0.0019 -0.0016 -0.0013 -0.0001 0.0024 0.0021 57 FE2 4f2+ 0.0001 0.0022 -0.0008 0.0018 -0.0012 0.0034 0.0039 -0.0025 0.0013 -0.0030 58 FE2 4f3+ 0.0006 0.0001 0.0001 0.0001 0.0006 -0.0010 0.0029 0.0056 0.0002 0.0035 59 H1 1s 0.0740 0.0193 -0.0260 0.0828 0.4450 0.7494 -0.4470 0.3191 -0.3610 -0.0546 60 H1 1s -0.1326 0.2827 0.0035 0.1339 -0.8449 -1.7973 0.8043 -0.6326 0.7950 -0.0171 61 H23 1s 0.0589 -0.1388 0.1021 1.3991 0.7816 -0.1777 0.1644 -0.1267 0.1187 0.0513 62 H23 1s -0.1359 -0.0645 -0.1358 -3.1992 -1.5235 0.6557 -0.1687 0.1738 -0.5818 -0.1345 63 O1 1s -0.0046 0.0153 -0.0022 -0.0653 0.0569 0.1373 0.0150 -0.0009 -0.0221 0.0364 64 O1 1s 0.0930 0.0803 -0.0186 0.0608 0.0866 0.1819 -0.1091 0.0773 -0.1731 -0.0124 65 O1 2px 0.0336 -0.0598 -0.0043 -0.1043 -0.0610 -0.1596 0.0699 -0.0702 0.2153 -0.0066 66 O1 2px -0.0816 0.0105 0.0138 -0.1399 0.2597 0.4069 0.0473 0.0124 -0.1864 0.1467 67 O1 2px -0.1136 -0.1859 0.0255 -0.3734 0.6137 1.3680 -0.4685 0.3771 -0.6369 0.1149 68 O1 2pz -0.0096 -0.0024 -0.0780 0.0323 -0.0437 -0.0131 0.0323 0.1614 -0.0583 0.0486 69 O1 2pz -0.1469 -0.0086 0.0775 0.0864 -0.1636 0.0714 -0.1833 -0.1994 -0.1394 -0.2784 70 O1 2pz 2.0926 0.4671 0.3503 -0.1812 0.5273 -0.1335 -0.0034 -0.4432 0.1787 -0.0920 71 O1 3d0 -0.0318 0.0326 0.0002 -0.0024 -0.0010 -0.0576 0.0119 -0.0165 0.0365 0.0073 72 O1 3d1+ -0.0171 0.0005 -0.0034 0.0262 -0.0452 0.0180 -0.0380 -0.0033 -0.0507 -0.0377 73 O1 3d2+ 0.0252 -0.0061 -0.0040 0.0001 0.0693 0.1156 -0.0756 0.0510 -0.0333 -0.0078 74 O23 1s -0.0026 -0.0061 -0.0075 0.1125 -0.0581 -0.1315 -0.0396 0.0159 0.0482 -0.0187 75 O23 1s 0.1275 -0.0820 0.0409 0.4331 0.2619 -0.0682 0.0055 -0.0338 0.1294 0.0064 76 O23 2px -0.0750 0.2055 0.0381 0.2598 0.0754 0.6868 0.7909 -0.2670 -0.0382 -0.0042 77 O23 2px 0.1422 -0.2472 -0.0447 -0.3819 0.0142 -1.0053 -1.2711 0.4306 0.1434 -0.0111 78 O23 2px 0.1577 -1.5602 0.1380 -1.2447 -0.8047 1.0938 0.1094 0.1425 -0.5123 -0.0144 79 O23 2py 0.0309 -0.2361 0.0124 0.3647 0.3610 -0.3168 -0.5426 0.1912 0.2491 0.0558 80 O23 2py 0.0281 0.2618 0.0037 -0.6453 -0.2370 0.7280 1.0192 -0.4156 -0.4746 0.0062 81 O23 2py 0.0969 0.9384 -0.1438 -1.6170 -0.5629 0.2865 -0.2083 0.0886 -0.3269 0.1062 82 O23 2pz 0.0026 -0.0095 0.1171 -0.0743 0.1105 -0.1183 0.3111 0.5674 0.1991 0.6031 83 O23 2pz -0.3173 -0.0687 -0.0908 -0.0155 -0.0018 0.2038 -0.5784 -1.3584 -0.1617 -1.1331 84 O23 2pz 4.5373 1.2219 -1.6583 0.2858 0.4173 -0.0891 -0.0126 -0.3613 0.0248 0.8886 85 O23 3d2- 0.0450 -0.0649 0.0158 0.1963 0.0796 0.0071 0.0951 -0.0451 0.0038 0.0022 86 O23 3d1- 0.0429 0.0130 0.0451 0.0171 -0.0288 -0.0113 0.0329 0.1453 -0.0485 0.0169 87 O23 3d0 -0.0466 -0.0383 -0.0036 -0.0649 -0.0553 0.0292 0.0061 0.0066 -0.0331 -0.0129 88 O23 3d1+ 0.0065 -0.0098 -0.1033 0.0102 -0.0118 -0.0055 0.0209 0.0813 -0.0312 0.0139 89 O23 3d2+ 0.0055 -0.1008 -0.0046 -0.1077 -0.0633 0.1058 0.0822 -0.0209 0.0123 -0.0084 90 N12 1s 0.0538 -0.0143 -0.0069 -0.0083 0.0043 0.0023 -0.0098 0.0096 0.0039 0.0184 91 N12 2px -0.1889 0.1080 0.1291 0.1229 -0.1855 0.1969 -0.1327 0.0165 0.4795 -0.1526 92 N12 2px 0.3206 0.2240 0.1616 -0.0989 0.0852 -0.1394 0.1488 -0.1827 -0.4455 0.0557 93 N12 2py -0.3300 0.0167 -0.0812 0.0937 -0.0607 -0.1757 0.0605 -0.2296 -0.3797 0.2258 94 N12 2py 0.6818 -0.1910 -0.4499 -0.0847 -0.1506 0.1188 -0.3762 -0.0460 0.2228 -0.2200 95 N12 2pz -0.1599 0.0724 0.0953 0.0914 -0.0248 -0.0043 0.1339 0.2836 -0.0568 -0.4919 96 N12 2pz 0.3897 0.0162 0.0733 0.0682 -0.1117 0.1575 -0.0468 -0.0290 -0.0158 0.6751 97 N3 1s 0.0231 0.0294 -0.0083 0.0140 -0.0052 0.0002 0.0111 0.0015 0.0017 0.0021 98 N3 2px 0.1257 0.0397 -0.1540 -0.1347 0.3637 -0.3000 0.2322 -0.0772 -0.2300 -0.4160 99 N3 2px -0.2797 -0.2172 -0.0052 0.2369 -0.4675 0.2372 -0.2508 0.3267 0.0475 0.3698 100 N3 2pz -0.1423 -0.2118 0.0096 -0.2669 0.3659 -0.1279 0.0576 -0.0654 -0.0485 -0.1487 101 N3 2pz 0.3402 0.2670 -0.1867 0.3988 -0.3421 0.0537 -0.0669 0.1887 0.1761 0.4415 102 N45 1s -0.0747 -0.0448 0.0131 -0.0088 -0.0084 0.0041 -0.0209 0.0060 -0.0104 -0.0060 103 N45 2px 0.2170 0.1327 -0.1091 0.0211 0.0232 0.0634 0.0764 0.1923 0.6287 -0.3599 104 N45 2px -0.6459 -0.0025 -0.1445 -0.0388 -0.0861 -0.0471 0.1193 -0.0875 -0.5476 0.4570 105 N45 2py 0.4327 0.1702 0.0672 0.0266 0.0556 -0.1948 0.2357 -0.0355 -0.4539 0.1524 106 N45 2py -1.0723 -0.6479 0.5104 -0.2591 -0.1661 -0.0056 -0.1839 0.4501 0.3805 -0.1411 107 N45 2pz -0.3194 -0.2034 0.1383 -0.1288 -0.0118 -0.0772 0.0764 0.2663 -0.3234 -0.1388 108 N45 2pz 0.2253 0.0966 0.0648 0.0116 0.0050 -0.0772 -0.0439 -0.0858 0.3950 0.3109 109 N6 1s -0.0362 0.0252 -0.0005 0.0072 0.0003 -0.0008 0.0142 -0.0107 0.0117 -0.0040 110 N6 2px -0.2488 0.1270 0.0666 0.0660 0.0017 -0.0920 0.0877 -0.1824 -0.0037 0.2808 111 N6 2px 0.6020 -0.1992 0.1018 -0.0404 0.0592 0.0453 -0.2251 -0.0035 -0.0438 -0.2679 112 N6 2pz -0.1534 0.1052 -0.0851 0.0089 -0.0266 0.0118 0.1348 0.1113 0.2346 -0.3938 113 N6 2pz 0.1035 -0.1027 -0.0621 -0.0706 -0.0644 0.0648 -0.0043 -0.0015 -0.2327 0.5773 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2575 1.2625 1.2870 1.2898 1.3096 1.3497 1.3725 1.4457 1.5590 2.0770 1 FE1 1s 0.0015 0.0019 -0.0076 0.0051 -0.0040 0.0183 0.0124 -0.0006 0.0208 -0.0509 2 FE1 1s 0.0153 0.0015 -0.0277 0.0032 -0.0265 0.0709 0.0264 0.0158 0.0145 -0.1848 3 FE1 1s -0.0531 0.0190 0.0194 0.0590 0.0684 -0.0785 0.0529 -0.0937 0.2560 0.1021 4 FE1 1s -0.0155 -0.0447 -0.3527 -0.3072 -0.4154 0.4381 -0.2094 0.5484 -1.5789 0.2793 5 FE1 1s -0.5944 -0.0626 0.3442 -0.4850 0.4370 -4.5410 -2.1175 -2.9237 -0.2579 0.0725 6 FE1 1s 0.1423 -0.0331 0.0192 -0.1161 -0.0860 -0.2607 -0.0865 -0.1221 0.0691 -0.0361 7 FE1 2px -0.0031 0.0012 0.0005 -0.0046 0.0082 -0.0148 0.0356 0.0025 -0.0131 -0.0088 8 FE1 2px -0.0240 0.0096 0.0039 -0.0356 0.0630 -0.1141 0.2742 0.0198 -0.1019 -0.0697 9 FE1 2px 0.0337 -0.0018 -0.0095 0.0393 -0.0468 0.1267 -0.2321 -0.0617 0.1005 0.0828 10 FE1 2px -0.2415 0.0520 0.0127 -0.0700 0.0478 -0.7915 0.1791 0.9930 -0.1310 -0.0192 11 FE1 2px -0.1217 -0.3580 0.2521 -0.1480 -0.1253 0.1276 0.2154 -0.0974 -0.0375 0.0036 12 FE1 2pz -0.0026 -0.0011 0.0005 0.0009 0.0006 -0.0108 -0.0024 -0.0110 0.0156 -0.0465 13 FE1 2pz -0.0201 -0.0087 0.0040 0.0068 0.0045 -0.0834 -0.0185 -0.0851 0.1216 -0.3680 14 FE1 2pz 0.0121 -0.0035 -0.0017 -0.0250 -0.0089 0.0237 -0.0245 0.0605 -0.1896 0.4360 15 FE1 2pz 0.0165 0.0375 -0.0379 0.2786 0.1354 0.3033 0.4062 -0.1999 1.0477 -0.2848 16 FE1 2pz 0.0229 0.0566 0.2222 0.3673 0.2684 1.0247 0.3838 0.5700 -0.0569 0.0815 17 FE1 3d0 0.0472 0.0390 0.0136 0.0629 0.0097 0.2388 0.1216 0.1144 0.0812 0.0215 18 FE1 3d0 -0.1196 -0.0851 -0.0199 -0.1629 -0.0252 -0.6525 -0.3108 -0.3079 -0.1716 -0.0624 19 FE1 3d0 -0.0234 -0.0092 0.2583 0.3963 0.3094 1.0088 0.1536 0.5119 -0.9079 -0.0012 20 FE1 3d1+ -0.1718 -0.0100 -0.0199 -0.0190 0.0884 -0.0240 0.0749 -0.0112 -0.0059 -0.0275 21 FE1 3d1+ 0.4314 0.0336 -0.0187 0.0908 -0.2131 0.2476 -0.4215 -0.1243 0.0880 0.0704 22 FE1 3d1+ -0.5623 -0.1529 0.3623 0.2096 0.0257 0.4585 0.2471 -0.5500 0.0097 -0.1037 23 FE1 3d2+ 0.0286 0.0355 0.0823 0.0696 -0.0889 0.0416 -0.0059 -0.0346 -0.0041 0.0058 24 FE1 3d2+ -0.0934 -0.1043 -0.1530 -0.2168 0.2296 -0.2258 0.1750 0.1890 -0.0341 -0.0110 25 FE1 3d2+ -0.6869 -0.0071 0.5565 0.3792 -0.4301 0.1256 -0.4331 0.1994 0.0642 0.0573 26 FE1 4f0 -0.0034 -0.0010 0.0000 -0.0009 0.0003 -0.0131 -0.0026 -0.0094 0.0074 -0.0060 27 FE1 4f1+ 0.0017 -0.0037 -0.0007 -0.0009 -0.0025 0.0050 -0.0121 0.0000 0.0043 -0.0016 28 FE1 4f2+ -0.0022 0.0005 -0.0006 -0.0011 0.0029 -0.0092 0.0074 0.0096 -0.0031 0.0025 29 FE1 4f3+ -0.0022 -0.0001 -0.0026 0.0006 0.0004 -0.0047 0.0000 -0.0061 0.0060 -0.0072 30 FE2 1s -0.0043 0.0009 -0.0019 -0.0079 -0.0083 -0.0200 -0.0002 0.0008 0.0235 -0.0452 31 FE2 1s -0.0303 -0.0015 -0.0269 -0.0231 -0.0270 -0.0613 -0.0155 -0.0123 0.0208 -0.1627 32 FE2 1s 0.0838 0.0193 0.1016 -0.0058 0.0057 0.0037 0.0754 0.0773 0.2678 0.0864 33 FE2 1s -0.2689 -0.0566 -0.6305 -0.0988 -0.1841 0.0325 -0.4128 -0.3921 -1.6645 0.2629 34 FE2 1s 0.7509 0.1377 0.1233 0.6969 -0.1749 4.4583 2.1203 2.8787 0.4706 -0.0321 35 FE2 1s -0.1853 0.0228 -0.1245 0.0718 0.0306 0.2559 0.1352 0.1276 0.0881 -0.0486 36 FE2 2px -0.0001 0.0009 -0.0013 -0.0013 0.0073 -0.0135 0.0348 0.0012 -0.0118 -0.0085 37 FE2 2px -0.0006 0.0069 -0.0103 -0.0100 0.0561 -0.1039 0.2684 0.0084 -0.0920 -0.0670 38 FE2 2px -0.0176 0.0044 0.0130 -0.0060 -0.0443 0.0631 -0.2484 0.0350 0.0911 0.0789 39 FE2 2px 0.2744 0.0229 0.0466 0.0997 -0.0365 0.4139 0.6814 -0.9445 -0.1614 -0.0085 40 FE2 2px 0.0906 -0.0210 -0.2221 0.2011 0.0617 -0.1496 0.0673 0.1208 -0.0129 0.0069 41 FE2 2pz -0.0039 -0.0011 -0.0025 -0.0005 0.0005 -0.0093 -0.0057 -0.0098 -0.0169 0.0446 42 FE2 2pz -0.0302 -0.0083 -0.0193 -0.0040 0.0042 -0.0719 -0.0438 -0.0757 -0.1316 0.3535 43 FE2 2pz 0.0241 0.0116 0.0322 -0.0087 -0.0061 -0.0025 0.0340 0.0498 0.1966 -0.4187 44 FE2 2pz -0.0711 -0.0266 -0.3299 0.1889 0.0018 0.5657 -0.0326 -0.1275 -1.0381 0.2371 45 FE2 2pz -0.2396 0.0622 -0.4650 0.0775 -0.1856 1.0472 0.5517 0.6030 0.1888 -0.1171 46 FE2 3d0 -0.0291 -0.0184 0.0426 -0.0396 0.0136 -0.2711 -0.0803 -0.1236 0.0667 0.0228 47 FE2 3d0 0.0834 0.0508 -0.1044 0.1136 -0.0302 0.7232 0.2433 0.3343 -0.1326 -0.0667 48 FE2 3d0 0.3228 -0.0970 0.5156 -0.0995 0.2080 -0.9148 -0.8011 -0.5820 -0.9897 -0.0130 49 FE2 3d1+ -0.1632 0.4211 0.0865 0.1069 -0.1629 0.0138 -0.1202 -0.0209 0.0044 0.0309 50 FE2 3d1+ 0.3807 -0.7028 -0.1756 -0.1571 0.3224 -0.0800 0.5630 -0.0783 -0.0915 -0.0662 51 FE2 3d1+ -0.5573 0.0731 0.3322 0.2789 -0.1175 0.5098 0.1478 -0.5368 -0.0421 0.1061 52 FE2 3d2+ 0.0028 0.3147 0.0464 0.0513 -0.1413 -0.0548 -0.0777 0.0268 -0.0030 0.0087 53 FE2 3d2+ -0.0227 -0.5485 -0.0943 -0.0498 0.3087 0.1090 0.3712 -0.1550 -0.0431 -0.0093 54 FE2 3d2+ 0.8031 0.4888 -0.2446 0.0654 -0.4306 0.0370 -0.4917 -0.2704 0.0831 0.0602 55 FE2 4f0 -0.0034 -0.0020 -0.0008 -0.0014 0.0009 -0.0108 -0.0064 -0.0085 -0.0082 0.0056 56 FE2 4f1+ -0.0019 -0.0010 -0.0009 0.0019 -0.0013 0.0051 -0.0116 -0.0011 0.0039 -0.0013 57 FE2 4f2+ -0.0005 -0.0003 0.0002 0.0005 -0.0015 -0.0016 -0.0120 0.0082 0.0033 -0.0025 58 FE2 4f3+ 0.0013 0.0009 0.0008 -0.0014 -0.0015 0.0034 0.0027 0.0057 0.0063 -0.0073 59 H1 1s 0.0601 0.4577 0.0832 0.1781 -0.3523 0.0236 -0.2192 -0.0198 0.3378 0.0617 60 H1 1s -0.0961 -0.8796 -0.0414 -0.3144 0.8163 0.2563 -0.3424 -0.0586 1.2036 0.0828 61 H23 1s -0.0794 -0.1983 -0.0922 -0.1264 0.2177 -0.1435 0.4945 0.0089 0.5342 0.1133 62 H23 1s 0.3317 0.6867 0.7682 0.5129 -0.2703 -0.6499 0.8723 -0.0744 1.8840 -0.1796 63 O1 1s -0.0057 -0.0525 -0.0384 -0.0255 0.0294 0.0005 0.0321 0.0105 -0.2763 -0.4832 64 O1 1s 0.0344 0.2331 0.0722 0.0337 -0.0150 -0.0728 0.1524 0.0056 -0.2006 -0.7246 65 O1 2px -0.0177 -0.3126 -0.0453 -0.0450 0.1301 0.2266 -0.5233 -0.0437 0.6976 0.0102 66 O1 2px -0.0257 0.0470 -0.0930 -0.0836 0.0290 -0.4243 1.1366 0.1151 -1.9678 -0.0628 67 O1 2px 0.1016 0.4854 0.0692 0.1654 -0.2925 -0.0667 -0.0963 0.0123 -0.8109 0.0578 68 O1 2pz 0.0371 -0.0914 0.1636 -0.1836 -0.0590 -0.1126 -0.0839 0.9568 0.0313 -0.0013 69 O1 2pz 0.1260 -0.0742 -0.3256 0.3682 0.1572 0.3803 0.2378 -1.7860 -0.0611 0.0030 70 O1 2pz 0.6622 0.2375 -0.0564 -0.4149 -0.2565 0.8596 0.3844 1.3078 0.1281 -0.0003 71 O1 3d0 -0.0065 -0.0524 -0.0053 -0.0209 0.0520 -0.0143 0.0549 0.0013 -0.0263 -0.0763 72 O1 3d1+ 0.0431 -0.0583 -0.0098 0.0048 0.0118 0.0497 0.0340 -0.1205 -0.0069 0.0042 73 O1 3d2+ 0.0068 0.0400 0.0052 0.0195 -0.0389 0.0168 -0.0601 -0.0051 0.0712 -0.0235 74 O23 1s -0.0150 0.0323 -0.0410 0.0001 -0.0721 0.0999 -0.2108 0.0146 -0.6092 0.0253 75 O23 1s -0.0162 -0.1544 -0.0278 0.0142 0.0053 0.1372 -0.2766 0.0096 -0.4984 -0.0612 76 O23 2px 0.0331 -0.2066 -0.1182 -0.0517 -0.0192 0.2508 -0.5080 0.0071 -0.3952 -0.0324 77 O23 2px -0.0513 0.2463 0.2487 0.0708 0.1625 -0.5461 1.1587 -0.0265 1.4081 -0.0081 78 O23 2px 0.1953 0.4932 0.2094 0.3815 -0.7247 -0.0098 -0.6445 -0.0767 0.9453 -0.0820 79 O23 2py -0.0932 -0.2135 -0.2011 -0.0894 0.0106 0.3011 -0.6212 0.0053 -0.7034 -0.0768 80 O23 2py 0.1594 0.1447 0.3960 0.1170 0.2337 -0.8378 1.8547 -0.0157 2.3730 0.0721 81 O23 2py 0.0053 0.2118 0.0423 -0.0464 0.1649 -0.3635 0.8676 0.0048 1.2537 -0.3666 82 O23 2pz 0.4693 0.1535 0.0995 0.0255 -0.1241 0.8483 0.3306 -0.0236 0.0276 0.0002 83 O23 2pz -1.1011 -0.0331 -0.1897 -0.0148 0.2273 -1.5269 -0.6270 0.1944 -0.0581 -0.0074 84 O23 2pz 0.3258 -0.1992 0.2275 0.6719 -0.2065 2.8832 1.4275 1.5225 0.1954 -0.0052 85 O23 3d2- -0.0033 -0.0181 -0.0037 -0.0123 0.0232 -0.0328 0.1096 0.0053 0.0654 -0.3236 86 O23 3d1- 0.0981 -0.0611 0.0121 -0.0190 -0.0052 0.0914 0.0452 -0.0680 -0.0011 -0.0149 87 O23 3d0 0.0177 0.0534 0.0329 0.0324 -0.0413 0.0182 -0.0876 -0.0063 -0.0051 -0.9897 88 O23 3d1+ 0.0274 -0.0423 0.0220 -0.0096 -0.0046 0.0334 0.0169 0.0050 -0.0004 -0.0070 89 O23 3d2+ 0.0108 -0.0349 0.0008 -0.0010 0.0038 0.0106 -0.0192 0.0031 -0.0662 0.6518 90 N12 1s -0.0020 0.0060 -0.0170 -0.0007 -0.0054 -0.0035 -0.0179 0.0041 -0.0083 0.0010 91 N12 2px -0.2685 -0.3878 0.5565 -0.3250 -0.7736 0.0529 0.2106 -0.1529 0.0447 -0.0313 92 N12 2px 0.5488 0.3418 -0.7388 0.2871 0.8092 0.1793 -0.1446 0.0499 -0.1310 0.0354 93 N12 2py 0.4758 0.0823 -0.4962 -0.1580 -0.1728 -0.1419 -0.0408 0.0252 0.1194 -0.0300 94 N12 2py -0.5572 -0.0178 0.5068 0.3170 0.0289 0.3747 -0.0780 0.2383 -0.2771 0.0047 95 N12 2pz -0.2439 0.1189 0.4793 0.4636 0.7060 0.2692 0.0245 0.0983 -0.0549 -0.0271 96 N12 2pz 0.4623 0.0090 -0.6242 -0.6015 -0.8731 -0.3963 -0.0424 0.1790 0.3221 0.0919 97 N3 1s -0.0022 -0.0089 0.0013 -0.0083 -0.0024 -0.0013 0.0119 -0.0022 -0.0048 -0.0005 98 N3 2px 0.2354 -0.1294 0.2143 -0.0383 -0.2615 0.0384 0.0067 -0.0464 -0.0871 0.0143 99 N3 2px -0.1920 0.1987 -0.1681 0.1015 0.1831 -0.1693 -0.2103 0.0327 0.2140 0.0208 100 N3 2pz 0.0955 -0.0006 0.0883 0.0279 -0.0604 0.0316 -0.0315 0.0015 -0.0039 0.0036 101 N3 2pz -0.1736 -0.1093 -0.0948 -0.1297 -0.0504 0.0685 0.1777 -0.0984 0.1459 -0.0170 102 N45 1s -0.0052 -0.0016 -0.0058 -0.0090 -0.0058 0.0154 -0.0135 -0.0046 -0.0109 0.0008 103 N45 2px 0.2991 -0.1120 -0.5019 0.7614 -0.2689 -0.2331 0.1155 0.1682 0.0529 -0.0299 104 N45 2px -0.6013 0.0710 0.6099 -0.7846 0.2925 0.0599 -0.2731 -0.0681 -0.1670 0.0339 105 N45 2py -0.6769 0.0514 -0.0950 -0.0152 -0.1849 0.1777 0.0665 -0.0102 0.1121 -0.0274 106 N45 2py 0.7560 0.2020 0.0757 -0.0611 0.0114 -0.3268 -0.4189 -0.2924 -0.3045 0.0065 107 N45 2pz -0.6311 -0.2926 -0.5906 0.3189 -0.3656 0.2753 0.1757 0.1462 0.0413 0.0244 108 N45 2pz 0.9232 0.1128 0.7274 -0.3070 0.4415 -0.4256 -0.3005 0.0846 -0.2553 -0.0895 109 N6 1s -0.0017 0.0027 -0.0100 0.0061 0.0016 -0.0047 0.0102 0.0054 -0.0077 -0.0002 110 N6 2px 0.0014 -0.0620 0.1723 0.4158 -0.1147 -0.0962 -0.0546 0.0316 -0.0760 0.0111 111 N6 2px 0.0147 0.2759 -0.1116 -0.3592 -0.0173 0.2849 -0.0010 -0.0371 0.2216 0.0192 112 N6 2pz -0.0727 0.3717 -0.3130 -0.4304 0.0412 0.1369 0.0824 0.0273 0.0174 -0.0056 113 N6 2pz 0.1083 -0.2134 0.5508 0.4038 -0.0688 -0.0043 -0.1395 -0.1487 -0.1437 0.0190 Orbital 81 82 83 84 Energy 2.1149 2.1443 2.2061 2.2476 1 FE1 1s 0.0468 0.0134 -0.1382 -0.0629 2 FE1 1s 0.1708 0.0438 -0.5049 -0.2473 3 FE1 1s -0.0904 -0.0045 0.2640 0.1932 4 FE1 1s -0.1675 -0.1881 0.9138 -0.2159 5 FE1 1s -0.1267 -0.6933 4.6269 -0.1304 6 FE1 1s 0.0140 -0.0749 0.4644 -0.0573 7 FE1 2px 0.0159 0.0524 0.0112 0.0478 8 FE1 2px 0.1263 0.4158 0.0889 0.3811 9 FE1 2px -0.1522 -0.5003 -0.0950 -0.4594 10 FE1 2px 0.1510 0.5759 -0.0623 0.1491 11 FE1 2px 0.0530 0.2179 0.0062 0.0375 12 FE1 2pz 0.0303 0.0050 -0.0746 -0.0300 13 FE1 2pz 0.2397 0.0399 -0.5932 -0.2396 14 FE1 2pz -0.2946 -0.0611 0.7832 0.2924 15 FE1 2pz 0.3069 0.3290 -2.1854 -0.1120 16 FE1 2pz -0.0086 0.2211 -1.4340 0.1061 17 FE1 3d0 -0.0077 0.0081 -0.0303 0.0052 18 FE1 3d0 0.0250 -0.0393 0.1863 -0.0326 19 FE1 3d0 -0.0743 -0.0611 0.4577 0.0047 20 FE1 3d1+ -0.0489 0.0143 -0.0216 -0.0122 21 FE1 3d1+ 0.0849 -0.0791 0.0820 0.0654 22 FE1 3d1+ -0.0784 -0.0121 0.0412 0.1024 23 FE1 3d2+ -0.0579 -0.0630 -0.0032 -0.0547 24 FE1 3d2+ 0.1646 0.1595 -0.0140 0.1116 25 FE1 3d2+ 0.2119 0.3097 0.0402 0.1380 26 FE1 4f0 0.0048 -0.0001 -0.0012 -0.0049 27 FE1 4f1+ -0.0016 -0.0028 0.0016 0.0060 28 FE1 4f2+ 0.0116 0.0096 -0.0016 0.0023 29 FE1 4f3+ 0.0058 0.0018 -0.0135 -0.0053 30 FE2 1s 0.0374 -0.0241 0.1189 -0.0771 31 FE2 1s 0.1364 -0.0848 0.4274 -0.2961 32 FE2 1s -0.0726 0.0331 -0.1990 0.2060 33 FE2 1s -0.0925 0.1965 -1.0042 -0.0554 34 FE2 1s 0.0147 0.7096 -4.5712 0.4631 35 FE2 1s 0.0356 0.0699 -0.4689 0.0073 36 FE2 2px 0.0075 -0.0492 -0.0027 0.0430 37 FE2 2px 0.0602 -0.3910 -0.0216 0.3434 38 FE2 2px -0.0729 0.4698 0.0139 -0.4065 39 FE2 2px 0.0538 -0.5790 0.0815 0.0210 40 FE2 2px 0.0206 -0.2102 -0.0069 0.0128 41 FE2 2pz -0.0259 0.0120 -0.0706 0.0392 42 FE2 2pz -0.2057 0.0955 -0.5620 0.3129 43 FE2 2pz 0.2509 -0.1288 0.7456 -0.3928 44 FE2 2pz -0.1716 0.3777 -2.1511 0.4233 45 FE2 2pz 0.0672 0.2152 -1.4289 0.0837 46 FE2 3d0 -0.0084 -0.0063 0.0278 0.0013 47 FE2 3d0 0.0305 0.0344 -0.1859 -0.0051 48 FE2 3d0 -0.0056 0.0463 -0.4257 0.0622 49 FE2 3d1+ 0.0526 0.0136 -0.0201 0.0203 50 FE2 3d1+ -0.1011 -0.0828 0.0596 -0.0911 51 FE2 3d1+ 0.0702 -0.0204 0.0233 -0.1714 52 FE2 3d2+ -0.0450 0.0718 -0.0080 -0.0599 53 FE2 3d2+ 0.1334 -0.1840 0.0280 0.1205 54 FE2 3d2+ 0.1681 -0.3276 0.0071 0.1315 55 FE2 4f0 -0.0045 0.0009 -0.0002 0.0047 56 FE2 4f1+ -0.0011 0.0042 -0.0010 0.0066 57 FE2 4f2+ -0.0099 0.0119 -0.0019 -0.0025 58 FE2 4f3+ 0.0051 -0.0032 0.0133 -0.0074 59 H1 1s 0.0572 0.0044 0.0065 0.0966 60 H1 1s 0.2774 -0.0045 0.0297 0.1770 61 H23 1s -0.0437 0.0005 -0.0256 -0.1829 62 H23 1s -0.2520 0.0124 0.0188 0.0772 63 O1 1s -0.4797 0.0313 -0.0287 -0.1205 64 O1 1s -0.6956 0.0349 -0.0605 -0.3607 65 O1 2px 0.0249 0.0100 0.0132 0.1455 66 O1 2px -0.1981 -0.0159 -0.0296 -0.2840 67 O1 2px -0.2708 0.0020 -0.0278 -0.1482 68 O1 2pz -0.0004 -0.0032 -0.0196 0.0019 69 O1 2pz -0.0102 -0.1310 -0.0498 -0.0070 70 O1 2pz -0.0483 -0.4568 -0.3813 0.0057 71 O1 3d0 0.2299 -0.0403 -0.0321 -0.6083 72 O1 3d1+ 0.0064 0.1673 0.3615 -0.0222 73 O1 3d2+ 0.1610 -0.0238 -0.0126 -0.3247 74 O23 1s 0.9160 -0.0843 -0.0453 -0.5590 75 O23 1s 1.5254 -0.1315 -0.0677 -0.8854 76 O23 2px -0.0441 0.0060 0.0022 -0.0096 77 O23 2px 0.1167 -0.0128 -0.0096 -0.0060 78 O23 2px 0.0818 -0.0211 0.0247 0.0223 79 O23 2py 0.0327 0.0024 0.0189 0.1575 80 O23 2py -0.0364 -0.0111 -0.0612 -0.5303 81 O23 2py -0.1908 0.0137 0.0079 0.0260 82 O23 2pz -0.0024 -0.0229 0.0505 -0.0084 83 O23 2pz 0.0294 0.2556 -0.3960 0.0528 84 O23 2pz 0.0115 0.6362 -0.6688 0.0560 85 O23 3d2- 0.6264 -0.0428 0.0527 0.4798 86 O23 3d1- -0.0036 -0.2464 -0.9021 0.1046 87 O23 3d0 0.2731 -0.0159 0.0483 0.3203 88 O23 3d1+ 0.1067 1.2242 -0.2399 -0.0498 89 O23 3d2+ 0.9308 -0.0714 0.0202 0.2118 90 N12 1s -0.0005 -0.0012 -0.0014 -0.0010 91 N12 2px 0.0112 -0.0004 -0.0473 0.0142 92 N12 2px -0.1070 -0.1317 -0.0808 -0.1852 93 N12 2py 0.0231 0.0151 -0.0895 -0.0138 94 N12 2py 0.0837 0.1199 -0.0901 0.0670 95 N12 2pz 0.0075 0.0105 -0.0502 0.0089 96 N12 2pz -0.0132 -0.0322 -0.0351 -0.0296 97 N3 1s 0.0014 0.0011 -0.0028 -0.0023 98 N3 2px -0.0188 -0.0041 0.0623 0.0341 99 N3 2px 0.0217 0.0092 0.0727 0.0020 100 N3 2pz 0.0140 -0.0033 -0.0301 -0.0326 101 N3 2pz -0.0276 0.0377 0.0054 0.0842 102 N45 1s 0.0001 0.0006 0.0020 -0.0012 103 N45 2px 0.0079 0.0024 0.0483 0.0089 104 N45 2px -0.0801 0.1261 0.0473 -0.1988 105 N45 2py 0.0155 -0.0167 0.0847 -0.0289 106 N45 2py 0.0757 -0.1354 0.1149 0.0563 107 N45 2pz -0.0051 0.0116 -0.0531 0.0014 108 N45 2pz 0.0186 -0.0453 -0.0147 0.0391 109 N6 1s 0.0003 -0.0012 0.0009 -0.0013 110 N6 2px -0.0151 0.0114 -0.0533 0.0360 111 N6 2px 0.0171 -0.0090 -0.0681 0.0159 112 N6 2pz -0.0122 0.0037 -0.0268 0.0357 113 N6 2pz 0.0336 0.0210 0.0019 -0.1020 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.0610 -3.0523 -1.7100 -1.0781 -0.9651 -0.8667 -0.7944 -0.7813 -0.7416 -0.9307 1 FE1 2py -0.1106 0.0048 -0.0044 -0.0060 -0.0068 0.0001 0.0054 0.0065 0.0005 0.0006 2 FE1 2py -0.7317 0.0316 -0.0303 -0.0426 -0.0483 0.0009 0.0386 0.0463 0.0037 0.0041 3 FE1 2py -0.3970 0.0167 -0.0095 -0.0203 -0.0181 0.0020 0.0360 0.0417 0.0154 0.0070 4 FE1 2py -0.0075 0.0028 0.0094 0.0143 0.0408 -0.0093 -0.0809 -0.0175 -0.0085 -0.0119 5 FE1 2py -0.0008 0.0019 -0.0020 0.0088 0.0086 -0.0257 -0.0958 -0.2342 -0.0738 -0.0637 6 FE1 3d2- 0.0049 -0.0002 -0.0093 -0.0172 -0.0301 -0.0174 -0.0275 -0.0335 0.0149 0.2864 7 FE1 3d2- 0.0017 0.0000 -0.0066 -0.0068 -0.0199 -0.0161 -0.0292 -0.0429 0.0076 0.0813 8 FE1 3d2- -0.0001 0.0018 0.0012 -0.0203 0.0023 0.0087 -0.0847 -0.0011 -0.0549 -0.0373 9 FE1 3d1- 0.0019 -0.0001 -0.0148 -0.0402 -0.0275 -0.0021 -0.0206 -0.0444 -0.0379 0.8407 10 FE1 3d1- 0.0005 0.0007 -0.0105 -0.0168 -0.0160 0.0002 -0.0300 -0.0644 -0.0423 0.2573 11 FE1 3d1- 0.0000 -0.0043 0.0081 -0.0005 -0.0118 -0.0124 -0.0572 -0.2125 -0.0710 -0.0940 12 FE1 4f3- 0.0018 -0.0001 0.0001 0.0001 0.0002 -0.0001 -0.0004 -0.0003 0.0006 -0.0007 13 FE1 4f2- 0.0019 -0.0001 0.0009 0.0013 0.0013 0.0008 0.0002 -0.0002 -0.0013 -0.0015 14 FE1 4f1- 0.0020 -0.0001 0.0006 0.0015 -0.0003 -0.0003 0.0000 -0.0001 0.0002 -0.0003 15 FE2 2py -0.0047 -0.1108 -0.0044 -0.0057 0.0075 0.0013 0.0066 -0.0044 0.0003 -0.0002 16 FE2 2py -0.0310 -0.7348 -0.0307 -0.0406 0.0530 0.0092 0.0474 -0.0312 0.0025 -0.0013 17 FE2 2py -0.0165 -0.3928 -0.0095 -0.0198 0.0210 0.0044 0.0447 -0.0283 0.0135 0.0001 18 FE2 2py -0.0003 -0.0136 0.0066 0.0139 -0.0449 -0.0036 -0.0475 -0.0224 -0.0070 -0.0220 19 FE2 2py -0.0001 -0.0024 -0.0057 0.0113 -0.0152 0.0048 -0.1760 0.2053 -0.0807 0.0099 20 FE2 3d2- 0.0001 0.0023 -0.0070 0.0185 0.0931 -0.6507 0.1088 0.0684 -0.2163 -0.0030 21 FE2 3d2- 0.0003 0.0022 -0.0060 0.0016 0.0420 -0.2297 0.0105 0.0513 -0.0763 0.0019 22 FE2 3d2- 0.0004 -0.0020 0.0068 -0.0122 -0.0033 -0.0411 -0.1091 -0.0337 -0.0556 -0.0419 23 FE2 3d1- -0.0002 -0.0037 0.0126 0.0655 0.0088 -0.4505 0.1491 -0.0150 -0.1271 -0.0006 24 FE2 3d1- -0.0004 -0.0021 0.0098 0.0284 -0.0093 -0.1578 0.0932 -0.0449 -0.0250 -0.0014 25 FE2 3d1- 0.0004 -0.0053 -0.0049 0.0033 -0.0122 -0.0231 0.0975 -0.1928 0.0516 -0.0349 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 -0.0001 -0.0005 0.0012 -0.0001 27 FE2 4f2- -0.0005 -0.0107 -0.0011 -0.0014 0.0017 -0.0007 0.0004 -0.0006 0.0014 -0.0001 28 FE2 4f1- 0.0002 0.0050 0.0007 0.0017 0.0001 -0.0012 0.0002 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0.0507 1.9357 1.2236 -1.4173 1.0435 -0.3333 -0.7240 6 FE1 3d2- -0.1310 0.0703 0.8212 -0.0011 -0.0266 -0.0107 0.0155 0.0146 0.0063 0.0132 7 FE1 3d2- -0.0422 0.0097 0.2552 0.0053 -0.0042 0.0260 0.0063 0.0053 0.0067 -0.0002 8 FE1 3d2- 0.0151 -0.0232 -0.0040 -0.0675 -0.1525 -0.5477 -0.0453 -0.0860 -0.4139 0.2508 9 FE1 3d1- 0.1101 -0.0327 -0.2541 0.0299 0.0125 -0.0440 0.0092 -0.0005 -0.0036 -0.0124 10 FE1 3d1- 0.0373 -0.0054 -0.0842 0.0234 0.0187 0.0072 -0.0014 -0.0137 -0.0136 -0.0033 11 FE1 3d1- -0.0073 -0.1283 -0.0141 0.0836 -0.3559 0.0994 0.2911 0.0377 0.1801 -0.0235 12 FE1 4f3- 0.0014 0.0005 -0.0020 -0.0002 -0.0002 0.0000 -0.0001 0.0002 0.0000 -0.0016 13 FE1 4f2- 0.0003 -0.0016 0.0007 0.0007 0.0007 -0.0003 0.0000 0.0009 -0.0001 -0.0011 14 FE1 4f1- -0.0003 0.0000 0.0007 0.0002 -0.0001 -0.0006 -0.0001 0.0010 -0.0011 -0.0001 15 FE2 2py 0.0005 -0.0016 0.0006 -0.0035 0.0013 0.0007 -0.0013 -0.0008 -0.0053 -0.0002 16 FE2 2py 0.0037 -0.0114 0.0041 -0.0256 0.0094 0.0053 -0.0098 -0.0058 -0.0389 -0.0016 17 FE2 2py -0.0004 -0.0022 0.0011 0.0029 0.0123 0.0071 -0.0121 0.0004 -0.0209 -0.0132 18 FE2 2py -0.0011 0.0170 -0.0067 -0.2104 -0.2075 -0.3981 0.3124 0.0991 0.3834 0.3198 19 FE2 2py 0.0058 -0.0458 0.0068 1.2732 -1.5930 0.5115 0.2160 -1.0089 -1.8923 0.8842 20 FE2 3d2- 0.0517 -0.0140 0.0083 0.0216 -0.0883 0.0877 -0.0204 0.2784 0.1576 -0.0033 21 FE2 3d2- 0.0183 -0.0094 0.0042 0.0176 -0.0649 0.0660 0.0114 0.1586 0.0863 0.0064 22 FE2 3d2- 0.0117 -0.0056 -0.0072 -0.0446 0.2675 -0.1246 -0.1539 0.7155 -0.0963 -0.2292 23 FE2 3d1- 0.0357 0.0243 0.0025 -0.0019 0.0864 -0.1449 -0.0935 -0.4410 -0.1353 0.0096 24 FE2 3d1- 0.0115 0.0163 -0.0006 -0.0310 0.0607 -0.1337 -0.0693 -0.3016 -0.0811 0.0132 25 FE2 3d1- -0.0044 -0.0555 -0.0094 0.2939 -0.2590 0.1660 0.0687 0.3455 -0.2167 -0.0342 26 FE2 4f3- 0.0009 -0.0001 0.0001 -0.0001 0.0002 0.0000 -0.0008 0.0001 -0.0002 -0.0010 27 FE2 4f2- -0.0005 -0.0002 -0.0001 0.0004 -0.0009 0.0003 -0.0011 0.0010 0.0023 -0.0004 28 FE2 4f1- -0.0001 0.0002 0.0002 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O23 2px 0.0340 0.2318 -0.0026 -0.1163 0.0973 -1.7669 -0.2961 0.7592 -0.5003 -1.1155 41 O23 2py -0.4734 -0.0723 -0.1103 -0.1615 -0.1065 0.1512 -0.1209 -0.0931 -0.0355 -0.0296 42 O23 2py -0.3313 -0.0782 -0.0853 -0.2545 -0.1731 0.1352 -0.2022 -0.0872 0.0541 -0.0728 43 O23 2py -0.0272 0.2594 0.0043 -0.2586 0.4200 -2.6248 1.7423 0.6096 2.4731 0.4328 44 O23 2pz 0.0362 0.0718 -0.0565 -0.0819 0.0310 0.0569 0.0313 0.0123 -0.0135 0.0946 45 O23 2pz 0.0300 0.0993 -0.0582 -0.1094 0.0476 0.0431 0.0136 -0.0466 -0.0318 0.1375 46 O23 2pz -0.0042 -0.1592 -0.0268 0.2519 0.7505 0.4787 -0.6737 1.9421 0.9911 -1.8177 47 O23 3d2- -0.0041 -0.0002 -0.0010 0.0038 -0.0006 0.0058 0.0041 0.0064 0.0117 0.0028 48 O23 3d1- -0.0001 0.0010 0.0023 -0.0022 0.0067 -0.0039 -0.0020 -0.0159 -0.0060 0.0064 49 O23 3d0 -0.0009 -0.0071 0.0025 -0.0046 0.0025 -0.0021 0.0028 0.0025 -0.0099 -0.0015 50 O23 3d1+ 0.0003 0.0036 -0.0008 -0.0012 -0.0010 -0.0013 0.0062 -0.0039 -0.0056 0.0010 51 O23 3d2+ -0.0080 -0.0021 -0.0035 -0.0028 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-0.0139 0.0036 -0.0036 -0.1149 0.0677 0.0433 0.4606 0.0549 -0.0600 -0.2940 64 N45 2py -0.0185 0.0066 -0.0092 0.0469 -0.0261 0.0135 0.0515 0.1171 0.2220 -0.0283 65 N45 2py -0.0218 0.0173 -0.0114 -0.0755 -0.0147 -0.0331 0.2829 0.4245 0.7731 -0.0732 66 N45 2pz 0.0151 -0.0003 0.0066 0.0085 0.0176 0.0183 0.1748 -0.0520 -0.0603 -0.0688 67 N45 2pz 0.0177 0.0237 0.0107 0.0096 0.0120 -0.0662 0.3965 -0.4172 -0.3181 -0.1407 68 N6 2py -0.0001 0.0041 -0.0002 0.0442 -0.0469 -0.0315 -0.1548 -0.0209 0.1210 -0.0670 69 N6 2py 0.0003 0.0024 -0.0024 0.0607 -0.0633 -0.1192 -0.4598 0.0904 0.3931 -0.2068 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0218 -0.0069 0.0237 0.0416 0.0507 0.1026 0.1089 0.1462 0.1796 0.2073 1 FE1 2py -0.0008 0.0010 -0.0012 -0.0040 -0.0032 -0.0189 0.0058 0.0025 0.0066 -0.0032 2 FE1 2py -0.0061 0.0072 -0.0085 -0.0292 -0.0232 -0.1377 0.0425 0.0183 0.0478 -0.0234 3 FE1 2py 0.0102 -0.0012 -0.0016 -0.0384 -0.0113 -0.1125 0.0246 -0.0047 0.0558 -0.0282 4 FE1 2py -0.1971 0.1032 0.1391 0.8605 0.1224 1.6546 -0.6820 0.2471 -0.7186 0.6005 5 FE1 2py -0.6887 0.4715 -0.1820 0.6110 -0.4213 -0.2027 0.9467 -0.3656 0.2198 -0.0695 6 FE1 3d2- -0.0189 -0.0204 0.0208 0.0000 0.0209 -0.0077 0.0205 0.0180 0.0429 0.0989 7 FE1 3d2- -0.0228 -0.0079 0.0423 -0.0033 0.0288 0.0204 0.0516 -0.0254 0.0473 0.1002 8 FE1 3d2- 0.3635 -0.0439 -0.7661 -0.2236 -0.3338 -0.1195 -0.9174 -0.0636 -0.6900 -2.6361 9 FE1 3d1- 0.0131 0.0174 -0.0008 0.0085 -0.0141 -0.0299 0.0196 -0.0302 -0.0217 -0.0728 10 FE1 3d1- 0.0173 0.0056 -0.0191 -0.0123 -0.0063 0.0410 -0.0083 -0.0325 -0.0439 -0.0744 11 FE1 3d1- -0.1139 0.0007 0.6434 0.0958 0.2000 -0.0649 0.4132 -0.2133 0.8040 1.7608 12 FE1 4f3- 0.0001 0.0016 0.0001 0.0004 -0.0008 -0.0002 0.0005 0.0001 0.0002 0.0007 13 FE1 4f2- 0.0000 0.0007 0.0004 0.0005 -0.0002 -0.0020 -0.0001 -0.0009 0.0021 0.0001 14 FE1 4f1- -0.0010 0.0002 0.0012 -0.0002 0.0000 -0.0012 0.0006 -0.0023 0.0008 -0.0004 15 FE2 2py 0.0023 0.0017 -0.0017 0.0032 -0.0008 -0.0077 -0.0163 -0.0033 -0.0019 0.0101 16 FE2 2py 0.0165 0.0125 -0.0126 0.0235 -0.0062 -0.0562 -0.1190 -0.0240 -0.0139 0.0740 17 FE2 2py 0.0005 0.0110 -0.0035 0.0165 0.0013 -0.0537 -0.0979 -0.0368 -0.0072 0.0669 18 FE2 2py 0.2793 -0.2338 -0.1262 -0.6173 -0.0066 0.6010 1.4535 0.7921 0.1931 -1.0562 19 FE2 2py 0.5366 -0.2654 -0.6926 -0.2147 -0.0388 0.4624 -0.4875 -0.5283 -0.2554 -0.1615 20 FE2 3d2- 0.2446 0.0062 -0.0566 -0.0601 0.0414 -0.0134 -0.1113 -0.0241 0.0905 -0.0160 21 FE2 3d2- 0.1706 -0.0086 -0.0383 -0.0656 0.0475 0.0139 -0.0939 -0.0387 0.0969 -0.0522 22 FE2 3d2- -0.2537 0.3292 0.2684 0.8550 -0.4952 -0.1858 1.1865 -0.5529 -1.8478 1.4551 23 FE2 3d1- -0.3355 -0.0119 0.0690 0.0312 -0.0227 0.0088 0.0881 0.1341 0.0624 -0.0516 24 FE2 3d1- -0.2222 -0.0125 0.0222 -0.0035 -0.0091 -0.0267 0.0103 0.0995 0.0756 -0.0287 25 FE2 3d1- -0.0887 0.1290 0.1850 0.6562 -0.3388 0.1192 0.8208 -0.2849 -1.3196 0.9788 26 FE2 4f3- 0.0000 -0.0014 0.0013 0.0010 -0.0012 0.0002 0.0006 -0.0002 0.0000 0.0006 27 FE2 4f2- -0.0007 -0.0001 -0.0009 0.0000 0.0001 0.0011 0.0011 0.0008 -0.0008 -0.0017 28 FE2 4f1- 0.0006 0.0003 0.0004 -0.0009 0.0003 -0.0007 -0.0012 -0.0022 -0.0002 -0.0004 29 H23 1s 0.0013 -0.0207 -0.0877 0.0377 -0.0322 -0.0068 -0.0430 0.3265 -0.0500 0.0689 30 H23 1s 0.1876 -0.1166 -0.5074 0.1937 -0.3435 -0.2716 -0.6767 3.7364 -0.7985 0.4697 31 O1 2py -0.0103 0.0246 -0.0641 0.0087 -0.0738 -0.0221 -0.0159 -0.0002 0.1458 0.0741 32 O1 2py -0.0154 0.0400 -0.1531 -0.0148 -0.1829 0.0000 -0.0392 -0.0142 0.4057 0.1685 33 O1 2py 0.1391 -0.3984 0.9855 -0.5601 1.8429 -0.7306 -0.5227 0.6596 0.7466 0.5217 34 O1 3d2- 0.0018 -0.0006 0.0017 -0.0021 0.0064 -0.0126 -0.0065 0.0032 0.0093 0.0075 35 O1 3d1- 0.0034 0.0059 -0.0011 0.0006 0.0007 0.0030 -0.0083 -0.0008 0.0002 -0.0056 36 O23 1s 0.0444 0.0148 -0.0522 0.0081 -0.0333 -0.1041 -0.0667 0.0497 0.0278 0.0486 37 O23 1s -0.1378 -0.0360 0.2946 0.0204 0.2199 1.0223 0.5800 -0.5852 -0.1290 -0.2830 38 O23 2px -0.0883 0.0085 0.0220 0.0122 -0.1071 0.0564 -0.0060 0.1640 -0.1553 -0.0515 39 O23 2px -0.1475 0.0375 0.0666 0.0497 -0.3366 0.1636 0.0060 0.4944 -0.4551 -0.1142 40 O23 2px 0.6947 -0.2560 -1.1777 0.8875 1.3543 -0.1715 0.2304 1.4410 -1.6781 -0.4051 41 O23 2py -0.0775 -0.0390 -0.1070 0.0679 -0.0050 0.0400 0.0132 0.3155 -0.0668 0.0262 42 O23 2py -0.0972 -0.0929 -0.2616 0.1829 0.0260 0.1981 0.0382 0.8814 -0.2327 0.0369 43 O23 2py 0.4263 0.1314 0.9909 -0.6804 -0.9516 -0.9968 -1.4134 3.4310 -0.4103 0.6890 44 O23 2pz 0.1871 -0.0349 -0.0711 -0.0908 0.0454 0.0733 -0.1095 -0.0606 -0.1262 0.1923 45 O23 2pz 0.2471 -0.0729 -0.1786 -0.2218 0.0901 0.1745 -0.2457 -0.1185 -0.2879 0.3814 46 O23 2pz -1.6981 1.1745 2.1051 3.9290 -0.4655 -0.0461 0.7307 -0.3605 -0.0978 2.6747 47 O23 3d2- 0.0045 -0.0001 -0.0018 -0.0011 -0.0075 -0.0048 -0.0087 0.0296 -0.0072 0.0074 48 O23 3d1- -0.0017 -0.0078 -0.0033 -0.0133 -0.0001 -0.0026 0.0118 0.0041 -0.0035 -0.0043 49 O23 3d0 0.0021 0.0047 0.0032 0.0003 -0.0052 -0.0153 -0.0023 -0.0238 -0.0203 -0.0123 50 O23 3d1+ -0.0080 0.0037 -0.0023 -0.0115 0.0010 -0.0052 0.0222 0.0038 -0.0033 0.0098 51 O23 3d2+ -0.0040 0.0040 0.0079 -0.0068 -0.0108 -0.0141 -0.0090 -0.0153 0.0245 0.0091 52 N12 1s -0.0055 0.0070 -0.0099 0.0022 -0.0162 -0.0711 0.0531 0.0147 -0.0052 -0.0067 53 N12 2px 0.1112 0.2025 -0.0384 -0.0985 -0.1363 0.0981 0.0366 0.0285 0.0121 0.0993 54 N12 2px 0.2469 0.6928 0.0970 -0.3007 -0.4164 0.8042 0.2562 0.0367 0.3027 1.3495 55 N12 2py 0.0996 -0.1153 -0.0538 0.2306 0.0700 -0.0312 0.0182 -0.0293 -0.0256 0.0165 56 N12 2py 0.2957 -0.3449 -0.1005 0.9573 0.3211 0.3552 -0.1706 -0.2371 -0.0804 0.1487 57 N12 2pz -0.1428 -0.0647 0.1205 -0.1811 0.0687 0.0477 -0.1126 0.0778 -0.1037 -0.0490 58 N12 2pz -0.3574 -0.2508 0.2333 -0.8136 0.2818 0.7106 -0.9805 0.2478 -0.5817 -0.8169 59 N3 2py -0.0041 0.0639 0.0224 0.0467 -0.0794 -0.0533 -0.0373 -0.0338 -0.0042 -0.0770 60 N3 2py 0.0386 0.2210 -0.0636 0.1630 -0.3895 -0.2985 -0.3445 -0.1166 -0.2143 -1.0156 61 N45 1s -0.0059 -0.0011 -0.0189 0.0157 -0.0079 -0.0118 -0.0675 -0.0147 -0.0235 0.0228 62 N45 2px 0.0779 -0.2473 0.0516 0.0396 -0.1761 0.0671 -0.0284 0.0378 0.0866 -0.0410 63 N45 2px 0.3233 -0.8987 0.1215 -0.1529 -0.5412 0.4398 -0.1565 0.4313 1.1031 -0.8764 64 N45 2py -0.1289 0.0630 -0.2169 -0.0668 0.0885 -0.0278 0.0140 -0.0463 -0.0203 -0.0108 65 N45 2py -0.3218 0.1290 -0.7571 -0.4182 0.3790 0.0588 0.4856 -0.0883 0.0453 -0.3489 66 N45 2pz -0.1642 -0.1041 -0.2395 -0.0166 -0.0341 0.0311 -0.0299 -0.0785 0.0567 -0.0278 67 N45 2pz -0.4444 -0.4168 -1.1995 -0.3026 -0.0344 -0.0480 -1.0125 -0.2952 0.5001 -0.2846 68 N6 2py -0.0112 -0.1417 -0.0076 -0.0831 -0.1093 -0.0435 0.0197 -0.0710 -0.0566 0.0437 69 N6 2py -0.0624 -0.4092 0.0266 -0.1650 -0.5501 -0.2397 0.3159 -0.4671 -0.8225 0.6249 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2520 0.3181 0.7288 0.7540 0.8845 0.9493 1.0897 1.1268 1.1564 1.1757 1 FE1 2py 0.0042 -0.0155 0.0144 0.0126 0.0070 0.0020 -0.0001 -0.0004 -0.0062 -0.0009 2 FE1 2py 0.0305 -0.1134 0.1082 0.0945 0.0531 0.0146 -0.0010 -0.0028 -0.0475 -0.0072 3 FE1 2py 0.0256 -0.1058 -0.0681 -0.0580 -0.0246 0.0074 -0.0033 -0.0063 0.0262 0.0053 4 FE1 2py 0.3729 2.1346 0.4837 0.0152 -0.0658 -0.2770 0.4362 0.0106 -0.0333 0.0886 5 FE1 2py -0.6937 1.2456 -0.5962 -0.1849 -0.2965 0.0759 -0.4667 -0.0643 0.3579 0.1512 6 FE1 3d2- -0.0540 0.0173 -0.0701 0.0348 -0.2987 0.4070 0.1219 -0.0523 -0.0057 -0.2524 7 FE1 3d2- -0.0158 -0.0120 0.2449 0.0261 0.6872 -0.8610 -0.2235 0.1188 -0.0028 0.5325 8 FE1 3d2- 1.0521 -0.3874 -0.0595 -0.1737 -1.0573 1.0379 -0.1393 0.1406 -0.5582 -0.4203 9 FE1 3d1- -0.0430 0.0208 -0.1549 -0.1627 0.2080 -0.1697 0.1888 0.0305 0.1349 -0.3938 10 FE1 3d1- -0.0187 0.0311 0.4721 0.4361 -0.3398 0.3735 -0.3921 -0.0940 -0.3026 0.8038 11 FE1 3d1- 0.5692 -2.2242 -0.8684 -0.4365 0.3442 -0.6030 0.0773 -0.0410 0.5421 -0.2436 12 FE1 4f3- 0.0003 -0.0001 -0.0006 0.0000 -0.0004 -0.0004 0.0009 0.0076 -0.0013 -0.0004 13 FE1 4f2- 0.0024 -0.0024 -0.0016 -0.0002 -0.0019 0.0008 -0.0005 0.0027 0.0027 0.0004 14 FE1 4f1- 0.0009 -0.0027 -0.0011 -0.0026 0.0015 0.0013 -0.0008 -0.0006 0.0014 0.0001 15 FE2 2py 0.0049 0.0148 -0.0112 0.0160 0.0078 -0.0024 -0.0013 -0.0001 -0.0068 0.0000 16 FE2 2py 0.0357 0.1086 -0.0838 0.1199 0.0589 -0.0179 -0.0096 -0.0009 -0.0517 -0.0002 17 FE2 2py 0.0388 0.1108 0.0533 -0.0730 -0.0248 -0.0059 0.0073 -0.0088 0.0410 0.0009 18 FE2 2py 0.1587 -2.1967 -0.4907 0.1064 -0.0907 0.3335 0.3867 0.0213 -0.0848 0.0894 19 FE2 2py -0.7220 -1.1629 0.5498 -0.3522 -0.3641 -0.0778 -0.3512 -0.0317 0.0738 -0.3354 20 FE2 3d2- -0.1160 -0.0014 0.0823 0.0247 -0.3370 -0.3749 0.1367 -0.0589 0.0283 -0.0162 21 FE2 3d2- -0.0814 -0.0059 -0.1726 0.0155 0.7413 0.7397 -0.2117 0.1276 -0.0299 0.1001 22 FE2 3d2- 1.4189 0.1706 -0.0524 -0.1282 -1.1016 -0.9375 0.0198 0.0696 0.1432 -0.2195 23 FE2 3d1- 0.1086 0.0278 -0.1348 0.2312 -0.2332 -0.1677 -0.0878 -0.0333 -0.0229 -0.1398 24 FE2 3d1- 0.0826 0.0584 0.2929 -0.4999 0.3724 0.3927 0.1048 0.1146 -0.0260 0.2570 25 FE2 3d1- -0.5242 -2.3384 -0.7139 0.6109 -0.4029 -0.5639 0.1510 -0.0077 0.0904 -0.1059 26 FE2 4f3- 0.0000 0.0002 -0.0004 0.0005 -0.0003 -0.0002 0.0008 0.0076 0.0008 0.0003 27 FE2 4f2- -0.0025 -0.0024 -0.0014 0.0006 0.0018 0.0009 0.0003 -0.0027 -0.0023 -0.0006 28 FE2 4f1- 0.0013 0.0028 0.0006 -0.0028 0.0013 -0.0013 0.0004 -0.0005 0.0018 -0.0044 29 H23 1s -0.0049 -0.0267 0.0513 0.3660 0.0967 -0.0539 -1.4652 0.1757 0.2811 -0.6207 30 H23 1s 0.9463 -0.1733 -0.0787 -0.4268 0.2708 0.1160 3.6320 -0.2954 -0.8471 1.5778 31 O1 2py -0.0057 0.0110 0.0172 0.1805 -0.1272 0.0081 -0.0012 -0.2108 -0.0072 -0.0029 32 O1 2py -0.0389 0.0235 -0.0178 -0.1945 0.1064 -0.0040 -0.0270 0.2004 0.0557 0.0153 33 O1 2py -0.1508 0.0112 0.0531 0.2578 1.0596 -0.0306 0.3379 -0.3858 0.0368 0.2483 34 O1 3d2- 0.0077 0.0003 0.0031 0.0293 -0.0620 0.0021 -0.0012 -0.0215 -0.0120 0.0054 35 O1 3d1- -0.0007 0.0082 -0.0220 0.0044 -0.0021 -0.0565 0.0019 0.0004 -0.0013 -0.0024 36 O23 1s 0.1119 -0.0070 0.0132 0.0139 0.0090 -0.0194 -0.2452 -0.0440 0.0147 0.0738 37 O23 1s -1.5768 0.0644 0.0599 0.3997 0.1702 -0.0071 -0.4266 0.0247 0.2328 -0.2802 38 O23 2px 0.0466 -0.0127 -0.0304 -0.2739 0.2224 -0.0075 -0.2799 -1.1072 0.1241 -0.2759 39 O23 2px 0.0119 -0.0178 -0.0024 0.2203 -0.2545 0.0299 0.5837 1.7016 -0.1888 0.1912 40 O23 2px 2.0013 -0.2911 -0.0744 -0.3384 -0.8490 0.0820 0.9718 -1.0901 -0.2593 0.1913 41 O23 2py 0.0874 -0.0185 -0.0175 -0.0211 0.0021 0.0115 -0.1103 0.6903 0.3461 -0.4087 42 O23 2py -0.0069 -0.0190 -0.0505 -0.2169 0.0105 0.0221 0.4229 -0.9361 -0.3876 0.2569 43 O23 2py 2.8356 -0.2152 -0.0412 0.0564 0.5335 0.0659 2.7082 0.5097 -0.6969 0.7835 44 O23 2pz 0.0005 0.2332 -0.0801 -0.0062 0.0141 0.1617 0.0363 0.0191 -0.0817 -0.2988 45 O23 2pz 0.0249 0.6942 -0.0334 0.0010 -0.0154 -0.1594 0.0652 -0.0356 0.2692 -0.0315 46 O23 2pz 0.1938 1.2110 -0.8196 0.1158 0.0300 -1.1873 0.0416 -0.0208 0.1709 0.1185 47 O23 3d2- -0.0109 -0.0024 0.0147 0.0988 -0.0416 -0.0074 -0.2289 0.0033 -0.0082 -0.0455 48 O23 3d1- 0.0037 -0.0110 0.0407 0.0003 -0.0035 -0.0556 -0.0222 -0.0002 -0.0103 0.1434 49 O23 3d0 0.0159 -0.0013 -0.0006 -0.0231 0.0728 -0.0005 0.1005 0.0126 -0.0394 0.0901 50 O23 3d1+ 0.0032 -0.0213 0.0517 -0.0067 0.0010 0.0484 -0.0170 0.0021 -0.0380 0.0749 51 O23 3d2+ 0.0154 0.0041 -0.0045 -0.0180 -0.0628 0.0065 0.1257 -0.0660 -0.0236 0.0290 52 N12 1s -0.0698 0.0776 0.1204 0.0844 0.0495 -0.0006 0.0340 -0.0113 -0.0186 -0.0238 53 N12 2px -0.0465 0.0112 -0.3911 -0.2822 -0.0984 -0.1318 -0.2041 0.0143 -0.0414 0.1853 54 N12 2px 0.0037 -0.1908 0.4200 0.2707 0.3877 -0.3142 0.2593 -0.0546 0.0923 0.0596 55 N12 2py -0.0260 0.0541 -0.4659 -0.3331 -0.2267 -0.0774 -0.2708 0.0762 -0.0097 0.2131 56 N12 2py 0.5668 -0.1125 1.0583 0.6619 0.3315 -0.1434 0.2397 -0.1224 -0.2623 0.0123 57 N12 2pz -0.1106 0.0721 -0.4627 -0.2696 -0.1993 0.1035 -0.1765 0.0437 0.1736 0.4260 58 N12 2pz 0.1786 0.5301 0.9616 0.5621 0.1738 0.1006 0.2492 0.0331 -0.4131 -0.1178 59 N3 2py 0.0244 0.0223 0.1267 0.0914 -0.0263 0.1007 0.0732 -0.0816 0.8570 0.2032 60 N3 2py 0.2481 0.1086 0.1168 0.0645 -0.1615 0.1576 -0.1338 0.1648 -0.9294 -0.2559 61 N45 1s -0.0753 -0.0777 -0.0933 0.1106 0.0494 0.0037 0.0241 -0.0124 -0.0039 0.0173 62 N45 2px -0.0671 0.0068 0.3222 -0.3912 -0.1002 0.0907 -0.1908 0.0492 -0.2481 -0.1201 63 N45 2px -0.1715 0.2874 -0.3259 0.3541 0.4110 0.3069 0.1829 -0.0535 0.0339 0.1763 64 N45 2py -0.0520 -0.0646 0.3823 -0.4584 -0.2380 0.0410 -0.1857 0.0829 0.1019 -0.1735 65 N45 2py 0.4773 0.0350 -0.8458 0.8872 0.3528 0.1599 0.1953 -0.1449 -0.1097 0.1772 66 N45 2pz 0.1190 0.0737 -0.4074 0.4014 0.2116 0.1271 0.0380 -0.0331 -0.1033 0.0102 67 N45 2pz -0.2185 0.6145 0.7869 -0.7755 -0.1835 0.0644 -0.2275 -0.0094 0.0739 -0.0915 68 N6 2py 0.0251 -0.0244 -0.0856 0.1019 -0.0286 -0.0651 0.0484 -0.0362 0.1087 -0.0651 69 N6 2py 0.3622 -0.1935 -0.1391 0.1368 -0.1825 -0.1840 -0.0399 0.0933 -0.0089 -0.0153 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2268 1.2327 1.2538 1.2715 1.2755 1.2915 1.3001 1.3254 1.3309 2.0548 1 FE1 2py -0.0104 0.0000 0.0051 0.0012 0.0027 -0.0097 0.0008 0.0053 -0.0353 0.0036 2 FE1 2py -0.0793 -0.0002 0.0395 0.0095 0.0205 -0.0747 0.0059 0.0415 -0.2711 0.0281 3 FE1 2py 0.0689 -0.0039 -0.0517 -0.0373 -0.0124 0.0864 -0.0095 -0.0787 0.2200 -0.0294 4 FE1 2py -0.1524 0.0469 0.3137 0.5510 -0.0807 -0.3319 0.0130 1.1320 -0.1751 -0.0616 5 FE1 2py 0.1194 0.1188 0.1449 0.0496 -0.1154 0.1361 0.0833 -0.1931 -0.2124 -0.0241 6 FE1 3d2- 0.0227 0.0768 -0.0232 0.0848 0.0221 0.0140 -0.0408 0.0483 -0.0671 -0.0122 7 FE1 3d2- -0.0117 -0.1791 -0.0065 -0.2873 -0.0436 0.0289 0.0942 -0.2407 0.3445 0.0478 8 FE1 3d2- 0.1394 0.0839 -0.5743 0.3069 0.5024 -0.5168 -0.1479 -0.1670 -0.6036 0.1144 9 FE1 3d1- -0.0821 -0.0235 0.0686 -0.0112 -0.0280 -0.0943 -0.0389 0.0148 -0.1043 0.0331 10 FE1 3d1- 0.2878 0.0705 -0.2675 -0.0688 0.0723 0.3632 0.0672 -0.2195 0.4951 -0.0608 11 FE1 3d1- -0.1777 -0.0849 0.3496 -0.6661 -0.3193 0.1694 -0.0940 -0.5801 -0.2363 0.1383 12 FE1 4f3- 0.0017 -0.0003 0.0009 0.0002 -0.0022 0.0034 0.0006 -0.0003 -0.0015 0.0037 13 FE1 4f2- 0.0022 -0.0018 -0.0023 -0.0055 0.0006 -0.0028 -0.0002 -0.0110 0.0092 0.0066 14 FE1 4f1- 0.0054 0.0045 -0.0018 0.0011 -0.0002 0.0044 -0.0002 -0.0022 0.0112 0.0027 15 FE2 2py -0.0089 -0.0009 0.0028 0.0004 0.0031 -0.0087 0.0010 0.0072 -0.0330 0.0037 16 FE2 2py -0.0684 -0.0070 0.0211 0.0030 0.0239 -0.0667 0.0075 0.0549 -0.2543 0.0288 17 FE2 2py 0.0516 0.0169 -0.0013 0.0330 -0.0307 0.0709 -0.0166 -0.0029 0.2235 -0.0293 18 FE2 2py -0.0790 -0.1717 -0.1857 -0.5908 0.1924 -0.1974 0.1527 -0.9650 -0.6375 -0.0676 19 FE2 2py 0.0855 -0.2109 -0.2174 -0.0215 0.0512 0.1071 0.1206 0.3013 -0.1191 -0.0263 20 FE2 3d2- 0.1894 0.2920 0.0014 -0.0803 -0.0065 -0.0127 -0.0824 -0.0310 -0.1472 -0.0090 21 FE2 3d2- -0.2659 -0.4640 0.0061 0.2450 0.0009 0.0253 0.1446 0.1212 0.5059 0.0448 22 FE2 3d2- -0.3206 0.5301 0.7127 -0.2547 -0.3110 -0.4036 -0.4308 0.2529 -0.5066 0.1184 23 FE2 3d1- -0.3403 -0.3300 0.0863 0.0102 -0.0552 0.1880 0.0706 -0.0317 0.2085 -0.0360 24 FE2 3d1- 0.5095 0.4515 -0.2037 -0.1006 0.1699 -0.4915 -0.0684 -0.0019 -0.7025 0.0595 25 FE2 3d1- -0.4840 0.0013 0.4390 -0.6853 -0.1971 0.0797 -0.0123 -0.6501 0.0209 -0.1383 26 FE2 4f3- -0.0014 0.0014 -0.0021 0.0000 -0.0022 0.0035 0.0005 0.0001 -0.0011 0.0036 27 FE2 4f2- -0.0024 0.0002 -0.0005 -0.0029 0.0013 0.0041 0.0007 -0.0068 -0.0129 -0.0063 28 FE2 4f1- 0.0024 0.0019 -0.0008 -0.0016 -0.0010 0.0050 -0.0002 -0.0021 0.0112 0.0026 29 H23 1s 0.1313 0.2007 -0.0188 0.0638 -0.0003 -0.2520 -0.2197 0.1037 -0.6813 0.0137 30 H23 1s -0.9124 -0.6787 0.3467 -0.1850 0.2539 -0.3641 0.9613 0.2280 -0.6080 0.3520 31 O1 2py -0.0434 -0.0740 0.0475 -0.0995 0.0701 -0.8947 -0.0351 -0.0774 0.3160 -0.0114 32 O1 2py 0.1131 0.0695 -0.0987 0.1490 -0.1514 1.3593 0.0338 0.0979 -0.3823 0.0272 33 O1 2py -0.0414 -0.1123 0.0919 -0.1470 0.2589 -0.2690 0.2028 -0.1023 0.8104 0.0101 34 O1 3d2- -0.0050 0.0057 0.0001 0.0046 0.0029 0.0710 0.0001 0.0002 0.0019 -0.0326 35 O1 3d1- 0.0079 -0.0018 0.0246 -0.0009 -0.0071 0.0011 -0.0011 0.0106 0.0020 0.0027 36 O23 1s -0.0103 -0.0925 -0.0256 0.0147 -0.0444 0.2522 0.0213 -0.0261 0.1757 -0.9329 37 O23 1s 0.2574 0.1588 -0.0742 -0.0036 -0.0400 0.1779 0.0109 -0.0559 0.3447 -1.4345 38 O23 2px 0.2928 0.2029 -0.0975 0.0092 -0.1083 0.2703 -0.1017 -0.0869 0.3783 0.0122 39 O23 2px -0.4638 -0.1277 0.2117 -0.0287 0.2296 -0.8756 0.1686 0.2432 -1.2017 -0.0098 40 O23 2px -0.2730 -0.0188 0.2320 -0.0902 0.4351 -0.4808 -0.1939 0.0965 -0.5378 0.3667 41 O23 2py 0.4875 0.3593 -0.1295 -0.0190 -0.0418 0.0909 -0.2240 -0.1825 0.8589 0.0337 42 O23 2py -0.6718 -0.2953 0.2691 0.0169 0.1658 -0.6344 0.3073 0.4599 -2.2884 0.0416 43 O23 2py -0.3948 -0.0344 0.1412 -0.1153 -0.0052 -0.2760 0.4713 -0.0284 0.2677 0.1354 44 O23 2pz -0.0589 -0.2939 -0.3617 -0.6521 0.1739 0.0972 0.0942 -1.0633 -0.2269 -0.0010 45 O23 2pz -0.2836 0.2542 0.8588 1.4530 -0.4035 -0.1385 -0.1576 2.1824 0.5472 0.0029 46 O23 2pz -0.0744 0.0990 0.2485 -1.4647 -0.3505 0.1930 -0.1630 -0.4989 -0.1748 0.0052 47 O23 3d2- -0.0345 -0.0034 0.0041 0.0139 -0.0045 -0.0086 -0.0044 0.0141 -0.1009 0.8987 48 O23 3d1- 0.0891 0.0904 -0.0696 -0.1068 0.0278 -0.0133 -0.0016 -0.1633 -0.0684 -0.0131 49 O23 3d0 -0.0361 -0.0472 0.0051 -0.0120 0.0052 0.0086 0.0405 -0.0283 0.1762 0.4591 50 O23 3d1+ 0.0891 0.0264 -0.0225 -0.0590 0.0279 -0.0064 0.0068 -0.1196 -0.0453 0.0248 51 O23 3d2+ 0.0173 0.0123 -0.0131 0.0020 -0.0296 0.0937 0.0122 -0.0141 0.0720 0.8638 52 N12 1s -0.0013 0.0014 -0.0092 -0.0007 0.0010 0.0221 -0.0041 0.0118 0.0247 -0.0008 53 N12 2px -0.4944 0.3570 -0.5156 0.0398 0.9118 0.0136 -0.1341 0.1487 0.1331 0.0135 54 N12 2px 0.2781 -0.2535 0.5434 -0.0768 -0.8850 0.2514 0.1289 0.0373 0.1125 -0.0599 55 N12 2py 0.3036 0.0155 0.2571 0.4439 -0.1670 -0.1477 0.7764 -0.3707 -0.0397 0.0066 56 N12 2py -0.1747 -0.0296 -0.3079 -0.4610 0.1545 0.2502 -0.7017 0.3554 0.2873 -0.0079 57 N12 2pz 0.0911 -0.2961 0.1118 -0.5625 -0.4417 -0.0101 -0.7134 0.1814 -0.0601 0.0257 58 N12 2pz -0.0468 0.1823 -0.2156 0.6684 0.4760 -0.1490 0.6070 0.1423 0.2736 -0.0878 59 N3 2py -0.1716 0.0320 0.1515 0.0003 0.1265 0.0457 0.0976 -0.1161 -0.0615 0.0122 60 N3 2py 0.2337 -0.0258 -0.3743 -0.0129 0.0086 -0.1737 -0.1487 0.0070 -0.0147 -0.0071 61 N45 1s 0.0074 0.0243 0.0053 0.0004 -0.0037 0.0197 -0.0022 -0.0193 0.0160 -0.0007 62 N45 2px -0.0854 0.0072 1.0445 -0.2219 0.5199 0.1102 -0.1407 -0.1216 0.1138 0.0120 63 N45 2px 0.1110 -0.1825 -0.9976 0.2330 -0.3330 0.1634 0.2421 -0.1043 0.0610 -0.0584 64 N45 2py -0.2909 -0.0332 -0.3561 -0.5247 -0.3210 -0.0690 0.6089 0.4376 0.1107 0.0071 65 N45 2py 0.0203 -0.0323 0.3761 0.5462 0.2097 0.2104 -0.5434 -0.5349 0.1789 -0.0090 66 N45 2pz -0.0277 0.6222 0.3375 -0.7417 -0.0246 0.0838 0.4678 0.2607 0.0615 -0.0242 67 N45 2pz 0.2726 -0.3943 -0.4471 0.8406 0.0829 -0.0275 -0.3811 0.1494 -0.1688 0.0856 68 N6 2py 0.5629 -0.4864 -0.0598 -0.1654 0.4583 0.0473 0.1854 0.3294 -0.0346 0.0129 69 N6 2py -0.5261 0.4812 0.2881 0.1571 -0.4795 -0.1446 -0.2758 -0.1862 0.0159 -0.0057 Orbital 51 52 53 54 Energy 2.1064 2.1185 2.2361 2.2475 1 FE1 2py -0.0268 -0.0222 -0.0837 0.0203 2 FE1 2py -0.2126 -0.1759 -0.6675 0.1622 3 FE1 2py 0.2534 0.2028 0.8393 -0.1947 4 FE1 2py -0.2666 0.0251 -1.1716 -0.0633 5 FE1 2py -0.0995 0.0056 -0.3366 -0.0161 6 FE1 3d2- -0.0403 -0.0363 -0.0781 0.0441 7 FE1 3d2- 0.1059 0.0762 0.2447 -0.1186 8 FE1 3d2- 0.1539 -0.0087 0.4097 -0.1248 9 FE1 3d1- -0.0073 -0.0073 -0.0409 -0.0423 10 FE1 3d1- 0.0422 0.0002 0.1954 0.1061 11 FE1 3d1- -0.0206 -0.1977 0.3085 0.0308 12 FE1 4f3- 0.0038 0.0024 -0.0031 0.0012 13 FE1 4f2- 0.0051 -0.0017 0.0187 -0.0076 14 FE1 4f1- 0.0011 -0.0046 0.0074 0.0026 15 FE2 2py 0.0205 -0.0251 0.0504 0.0658 16 FE2 2py 0.1628 -0.1985 0.4019 0.5259 17 FE2 2py -0.1951 0.2283 -0.5105 -0.6546 18 FE2 2py 0.2646 0.0072 0.9449 0.6584 19 FE2 2py 0.1000 0.0041 0.2682 0.1888 20 FE2 3d2- 0.0350 -0.0473 0.0416 0.0905 21 FE2 3d2- -0.0929 0.0964 -0.1309 -0.2559 22 FE2 3d2- -0.1425 -0.0004 -0.2028 -0.3427 23 FE2 3d1- -0.0084 0.0118 -0.0675 0.0032 24 FE2 3d1- 0.0459 -0.0046 0.2330 0.0439 25 FE2 3d1- 0.0230 0.2002 0.2550 0.1489 26 FE2 4f3- -0.0038 0.0034 0.0012 0.0031 27 FE2 4f2- 0.0058 0.0002 0.0109 0.0188 28 FE2 4f1- -0.0022 -0.0042 -0.0078 -0.0029 29 H23 1s 0.0155 0.1033 0.0419 -0.1042 30 H23 1s -0.0119 -0.1546 0.2452 -0.5803 31 O1 2py 0.0055 0.0494 0.0095 -0.0302 32 O1 2py -0.0174 -0.1549 -0.0143 0.0487 33 O1 2py 0.0084 0.1156 -0.0206 0.0451 34 O1 3d2- -0.0289 -0.3474 0.2450 -0.7128 35 O1 3d1- 0.1275 -0.0161 -0.6121 -0.2248 36 O23 1s 0.0702 0.6751 -0.3946 1.0137 37 O23 1s 0.0970 0.9877 -0.7380 1.8758 38 O23 2px -0.0140 -0.1140 -0.0347 0.0848 39 O23 2px 0.0333 0.2470 0.0856 -0.2015 40 O23 2px 0.0029 0.0152 0.1174 -0.2359 41 O23 2py -0.0133 -0.0812 -0.0517 0.1125 42 O23 2py 0.0259 0.1362 0.1239 -0.2532 43 O23 2py -0.0116 -0.1726 0.2386 -0.5789 44 O23 2pz 0.0087 -0.0006 0.0856 0.0313 45 O23 2pz -0.1600 0.0083 -0.6708 -0.2334 46 O23 2pz -0.4110 0.0083 -1.0159 -0.3543 47 O23 3d2- -0.0368 -0.1899 -0.0132 0.0636 48 O23 3d1- -0.8678 0.0825 -0.4458 -0.1696 49 O23 3d0 -0.0987 -0.8667 -0.1558 0.4683 50 O23 3d1+ 1.0566 -0.1097 -0.4365 -0.1410 51 O23 3d2+ 0.0677 0.8574 0.0255 -0.1141 52 N12 1s 0.0011 0.0009 0.0027 -0.0002 53 N12 2px 0.0304 0.0074 -0.0351 -0.0032 54 N12 2px -0.1103 -0.0566 -0.0830 0.0796 55 N12 2py -0.0163 -0.0256 -0.0056 0.0179 56 N12 2py 0.0494 0.0704 0.0581 -0.0510 57 N12 2pz -0.0042 -0.0390 -0.0215 0.0141 58 N12 2pz 0.0450 0.1513 -0.0492 -0.0318 59 N3 2py 0.0170 -0.0080 0.0004 0.0123 60 N3 2py 0.0300 0.0498 0.1526 -0.1063 61 N45 1s -0.0008 0.0007 -0.0020 -0.0015 62 N45 2px -0.0287 0.0139 0.0295 0.0172 63 N45 2px 0.0925 -0.0721 -0.0011 0.1136 64 N45 2py 0.0096 -0.0279 -0.0093 0.0148 65 N45 2py -0.0346 0.0785 -0.0153 -0.0751 66 N45 2pz 0.0061 0.0356 -0.0055 -0.0219 67 N45 2pz 0.0105 -0.1506 -0.0557 0.0014 68 N6 2py -0.0204 -0.0046 -0.0087 0.0092 69 N6 2py -0.0133 0.0492 -0.0427 -0.1760 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 4 uuu2uu uuuu 0.999267 0.998535 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 12273.9621178.41 Integral section 0.00 0.00 Orbital transfm. 0.09 0.51 3-part. density 1.18 2.33 Integral section 0.98 1.91 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 21 24 Cond nr: 8.7 3.6 CPU sec: 73.4 24.2 97.6 Case VJTIP Size: 31 24 Reduced: 0 0 Cond nr: 0.0 0.0 CPU sec: 0.0 0.0 0.0 Case VJTIM Size: 21 24 Reduced: 16 20 Cond nr: .35E+03 .17E+03 CPU sec: 0.0 0.0 0.0 Case ATVX Size: 504 496 Reduced: 52 48 Cond nr: 21. 8.9 CPU sec: 127.8 11.3 139.1 Case AIVX Size: 104 96 Reduced: 52 48 Cond nr: .38E+04 .27E+04 CPU sec: 0.7 0.1 0.8 Case VJAIP Size: 6 4 Reduced: 5 4 Cond nr: .17E+03 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 5 4 Cond nr: .17E+03 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 6 4 Cond nr: .38E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.5 1.2 CPU sec: 0.0 0.0 0.0 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 201.9 35.7 237.6 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7344154 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000038-0.018856-0.002472-0.109375-0.089390-0.083582-0.194014-0.888577-1.386228 0.006830 2 0.000036-0.018901-0.002501-0.109322-0.089475-0.083908-0.194184-0.888696-1.386952 0.001390 3 0.000036-0.018892-0.002502-0.109336-0.089458-0.083908-0.194186-0.888677-1.386923 0.000439 4 0.000036-0.018894-0.002502-0.109335-0.089463-0.083911-0.194185-0.888682-1.386934 0.000233 5 0.000036-0.018892-0.002502-0.109338-0.089460-0.083912-0.194185-0.888679-1.386932 0.000010 6 0.000036-0.018892-0.002502-0.109338-0.089460-0.083912-0.194185-0.888678-1.386931 0.000002 7 0.000036-0.018892-0.002502-0.109338-0.089460-0.083912-0.194185-0.888678-1.386931 0.000000 8 0.000036-0.018892-0.002502-0.109338-0.089460-0.083912-0.194185-0.888678-1.386931 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00000652 0.00002953 0.00003605 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM -0.00424527 -0.01464694 -0.01889221 ATVX -0.00222626 -0.00027562 -0.00250187 AIVX -0.06270883 -0.04662902 -0.10933784 VJAIP -0.02858767 -0.02392393 -0.05251160 VJAIM -0.02018748 -0.01676072 -0.03694820 BVATP -0.01603060 -0.00555225 -0.02158285 BVATM -0.02461844 -0.03771072 -0.06232916 BJATP -0.05111712 -0.03006990 -0.08118702 BJATM -0.07142682 -0.04157133 -0.11299816 BJAIP -0.36879133 -0.19088005 -0.55967138 BJAIM -0.15179048 -0.17721663 -0.32900712 Summed: -0.80172376 -0.58520759 -1.38693136 Reference energy: -302.9384740148 E2 (Non-variational): -1.3869313563 Shift correction: -0.0192956880 E2 (Variational): -1.4062270444 Total energy: -304.3447010592 Residual norm: 0.0000000128 Reference weight: 0.75689 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0864138824 One Inactive Excited: -0.3034869694 Two Inactive Excited: -0.9970305046 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.008 0.28735016 -0.00009944 0.00012756 -0.00000001 VJTU 1 Mu1.0001 In1.009 -0.14364440 -0.00062823 -0.00054008 0.00000034 VJTU 1 Mu1.0002 In1.009 -0.07205009 0.00001274 0.00001272 0.00000000 VJTU 1 Mu1.0003 In1.009 -0.07075587 0.00020129 0.00009841 0.00000002 VJTU 1 Mu1.0004 In1.009 -0.03935045 -0.00046437 -0.00011429 0.00000005 VJTU 1 Mu1.0005 In1.009 -0.01649765 0.00009531 0.00001312 0.00000000 VJTU 1 Mu1.0006 In1.009 -0.01500757 0.00047394 0.00004391 0.00000002 VJTU 1 Mu1.0007 In1.009 0.01769207 0.00067666 -0.00008316 -0.00000006 VJTU 1 Mu1.0008 In1.009 0.04155142 0.00053449 -0.00013263 -0.00000007 VJTU 1 Mu1.0009 In1.009 0.05261590 -0.00103386 0.00024054 -0.00000025 VJTU 1 Mu1.0010 In1.009 0.08531555 -0.00005732 0.00032507 -0.00000002 VJTU 1 Mu1.0011 In1.009 0.08928638 0.00100847 -0.00054683 -0.00000055 VJTU 1 Mu1.0012 In1.009 0.15690986 0.00049481 -0.00018600 -0.00000009 VJTU 1 Mu1.0013 In1.009 0.21395237 -0.00037991 -0.00120977 0.00000046 VJTU 1 Mu1.0001 In1.010 -0.27768243 -0.00049782 -0.00061826 0.00000031 VJTU 1 Mu1.0002 In1.010 -0.20608812 0.00028629 0.00033649 0.00000010 VJTU 1 Mu1.0003 In1.010 -0.20479390 0.00019699 0.00023015 0.00000005 VJTU 1 Mu1.0004 In1.010 -0.17338848 -0.00055205 -0.00053628 0.00000030 VJTU 1 Mu1.0005 In1.010 -0.15053568 0.00000723 0.00001160 0.00000000 VJTU 1 Mu1.0006 In1.010 -0.14904560 0.00020559 0.00014328 0.00000003 VJTU 1 Mu1.0007 In1.010 -0.11634596 0.00065323 0.00049444 0.00000032 VJTU 1 Mu1.0008 In1.010 -0.09248661 0.00032270 0.00015084 0.00000005 VJTU 1 Mu1.0009 In1.010 -0.08142213 0.00001600 0.00013251 0.00000000 VJTU 1 Mu1.0010 In1.010 -0.04872248 0.00019161 -0.00010169 -0.00000002 VJTU 1 Mu1.0011 In1.010 -0.04475165 0.00104307 0.00028734 0.00000030 VJTU 1 Mu1.0012 In1.010 0.02287183 -0.00022101 -0.00002097 0.00000000 VJTU 1 Mu1.0013 In1.010 0.07991434 -0.00095040 -0.00043175 0.00000041 VJTU 1 Mu1.0001 In1.011 -0.32530500 -0.00033662 -0.00033296 0.00000011 VJTU 1 Mu1.0002 In1.011 -0.25371069 -0.00048763 -0.00056869 0.00000028 VJTU 1 Mu1.0003 In1.011 -0.25241647 0.00011502 0.00016404 0.00000002 VJTU 1 Mu1.0004 In1.011 -0.22101105 -0.00043097 -0.00038827 0.00000017 VJTU 1 Mu1.0005 In1.011 -0.19815825 -0.00044520 -0.00043721 0.00000019 VJTU 1 Mu1.0006 In1.011 -0.19666817 0.00001645 -0.00011055 0.00000000 VJTU 1 Mu1.0007 In1.011 -0.16396853 0.00092300 0.00094902 0.00000088 VJTU 1 Mu1.0008 In1.011 -0.14010918 0.00193915 0.00150567 0.00000292 VJTU 1 Mu1.0009 In1.011 -0.12904470 -0.00135013 -0.00075923 0.00000103 VJTU 1 Mu1.0010 In1.011 -0.09634505 -0.00011427 -0.00140036 0.00000016 VJTU 1 Mu1.0011 In1.011 -0.09237422 0.00141805 0.00077271 0.00000110 VJTU 1 Mu1.0012 In1.011 -0.02475074 0.00050721 0.00003559 0.00000002 VJTU 1 Mu1.0013 In1.011 0.03229177 -0.00115593 -0.00044550 0.00000051 VJTU 1 Mu1.0014 In1.011 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In1.009 0.16506233 -0.00049144 0.00038709 -0.00000019 VJTIM 1 Mu1.0008 In1.010 In1.009 0.18878014 0.00072506 -0.00062975 -0.00000046 VJTIM 1 Mu1.0009 In1.010 In1.009 0.23658452 0.00051944 -0.00051355 -0.00000027 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.04394939 -0.00027282 -0.00008378 0.00000002 VJTIM 1 Mu1.0002 In1.011 In1.009 0.02757280 0.00019550 -0.00002617 -0.00000001 VJTIM 1 Mu1.0003 In1.011 In1.009 0.02885028 0.00006124 -0.00000682 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.009 0.06033100 0.00003219 -0.00002276 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.009 0.08310850 0.00083905 -0.00041102 -0.00000034 VJTIM 1 Mu1.0006 In1.011 In1.009 0.08468157 0.00047058 -0.00024892 -0.00000012 VJTIM 1 Mu1.0007 In1.011 In1.009 0.11743976 0.00000188 0.00004209 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.009 0.14115757 0.00032684 -0.00024473 -0.00000008 VJTIM 1 Mu1.0009 In1.011 In1.009 0.18896195 -0.00033074 0.00032183 -0.00000011 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.17798742 -0.00007642 -0.00008039 0.00000001 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.10646523 0.00036321 0.00021665 0.00000008 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.10518775 -0.00050959 -0.00029207 0.00000015 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.07370703 0.00002175 0.00001856 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.05092953 0.00085052 0.00025499 0.00000022 VJTIM 1 Mu1.0006 In1.011 In1.010 -0.04935646 0.00053971 0.00016484 0.00000009 VJTIM 1 Mu1.0007 In1.011 In1.010 -0.01659827 0.00039402 0.00003376 0.00000001 VJTIM 1 Mu1.0008 In1.011 In1.010 0.00711954 -0.00001357 -0.00000226 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.010 0.05492392 -0.00076223 0.00024943 -0.00000019 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.12204324 -0.00002401 -0.00002078 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.05052105 0.00000872 -0.00000152 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.04924357 -0.00022241 -0.00005931 0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.01776286 0.00011328 0.00001568 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 0.00501465 0.00157136 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In1.010 -0.02316993 -0.00035570 -0.00004913 0.00000002 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.30370384 0.00020605 0.00017133 0.00000004 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.23218165 0.00020892 0.00021964 0.00000005 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.23090417 0.00007061 -0.00000355 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.19942346 -0.00000215 0.00001309 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.17664595 0.00068076 0.00055174 0.00000038 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.17507289 -0.00028160 -0.00020531 0.00000006 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.14231469 0.00027217 0.00017960 0.00000005 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.11859688 0.00007393 0.00005696 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.07079250 -0.00026975 -0.00011560 0.00000003 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.12939203 0.00013578 0.00007364 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.05786984 0.00007127 0.00001888 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.05659236 0.00000006 -0.00000022 0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.02511165 -0.00003483 -0.00000485 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.00233414 0.00034687 0.00000525 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.00076108 0.00005975 0.00000033 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 0.03199712 -0.00015083 0.00002909 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.009 0.05571493 0.00021983 -0.00007285 -0.00000002 VJTIM 1 Mu1.0009 In1.013 In1.009 0.10351931 0.00006740 -0.00003093 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.26343006 0.00010399 0.00009971 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.19190787 0.00001483 0.00001731 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.19063039 -0.00032333 -0.00029349 0.00000009 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.15914968 -0.00005054 -0.00004815 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.13637217 0.00040401 0.00030652 0.00000012 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.13479911 0.00011629 0.00008975 0.00000001 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.10204091 -0.00007642 -0.00005045 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.07832310 0.00005697 0.00002989 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.03051872 -0.00004770 -0.00000776 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.31105263 -0.00004177 -0.00005790 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.23953044 0.00005310 0.00001500 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.23825296 0.00008502 0.00008399 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.20677225 -0.00049510 -0.00043744 0.00000022 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.18399474 -0.00008627 -0.00007274 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.18242168 0.00001472 0.00001195 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.14966348 -0.00013971 -0.00011720 0.00000002 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.12594567 0.00005370 0.00001702 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.07814129 0.00056741 0.00024784 0.00000014 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.38914649 0.00052158 0.00056355 0.00000029 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.31762430 0.00024799 0.00022312 0.00000006 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.31634682 0.00015104 0.00020115 0.00000003 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.28486610 -0.00021390 -0.00019311 0.00000004 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.26208860 -0.00044792 -0.00048613 0.00000022 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.26051553 -0.00018357 -0.00020621 0.00000004 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.22775734 0.00016035 0.00016919 0.00000003 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.20403953 -0.00012446 -0.00011441 0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.15623515 0.00006233 0.00004934 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.012 0.23397550 -0.00001845 0.00003859 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 0.25318886 -0.00051827 0.00061504 -0.00000032 VJTIM 1 Mu1.0012 In1.013 In1.012 0.28594705 -0.00020089 0.00025241 -0.00000005 VJTIM 1 Mu1.0013 In1.013 In1.012 0.29202457 -0.00000423 0.00000156 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.008 0.28237187 0.00027223 -0.00029419 -0.00000008 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.14862270 0.00013898 0.00011024 0.00000002 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.07710051 -0.00003063 -0.00001507 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.07582303 -0.00022555 -0.00008345 0.00000002 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.04434231 0.00008291 0.00002213 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.02156481 0.00036748 0.00004723 0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.01999174 -0.00007918 -0.00000584 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.009 0.01276645 -0.00005379 0.00000322 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 0.03648426 -0.00018927 0.00003691 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 0.08428864 -0.00029118 0.00013491 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.28266073 0.00014083 0.00015021 0.00000002 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.21113854 -0.00006374 -0.00006461 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.20986106 -0.00021493 -0.00018531 0.00000004 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.17838034 0.00000656 -0.00000014 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.15560284 0.00014245 0.00012338 0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.15402977 -0.00019804 -0.00013731 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.12127158 -0.00032033 -0.00019531 0.00000006 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.09755377 0.00009875 0.00004462 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.04974939 -0.00019679 -0.00005600 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.33028330 0.00104714 0.00112466 0.00000118 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.25876111 0.00022919 0.00024906 0.00000006 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.25748363 -0.00011911 -0.00015543 0.00000002 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.22600291 0.00048862 0.00048437 0.00000024 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.20322541 0.00038004 0.00035913 0.00000014 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.20165234 -0.00093307 -0.00085695 0.00000080 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.16889415 0.00017751 0.00014326 0.00000003 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.14517634 0.00015406 0.00011575 0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.09737196 -0.00088618 -0.00048457 0.00000043 VJTIM 1 Mu1.0010 In1.014 In1.011 0.29283869 0.00014316 -0.00017576 -0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.40837715 0.00038223 0.00038329 0.00000015 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.33685496 -0.00004499 -0.00003907 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.33557748 -0.00022494 -0.00029474 0.00000007 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.30409677 -0.00012611 -0.00012761 0.00000002 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.28131926 0.00051140 0.00059411 0.00000030 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.27974619 0.00010875 0.00011236 0.00000001 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.24698800 0.00004443 0.00003738 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.22327019 0.00012770 0.00013550 0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.17546581 0.00001496 0.00000823 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 0.21474484 0.00027509 -0.00029857 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0.20739605 0.00006027 -0.00007103 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.013 0.22660941 -0.00017234 0.00018788 -0.00000003 VJTIM 1 Mu1.0012 In1.014 In1.013 0.25936760 0.00013355 -0.00016659 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.013 0.26544512 -0.00003552 0.00004235 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.008 0.26776014 -0.00009772 0.00010431 -0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.16323442 -0.00015416 -0.00011767 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.09171223 0.00013295 0.00007679 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.09043475 0.00013646 0.00005948 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.05895403 -0.00004251 -0.00000651 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.03617653 -0.00004050 -0.00000680 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.03460346 -0.00008941 -0.00002256 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.00184527 0.00004662 0.00000057 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 0.02187254 0.00002444 -0.00000559 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.06967692 -0.00010713 0.00004595 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.29727245 -0.00023896 -0.00023906 0.00000006 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.22575026 0.00014750 0.00014677 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.22447278 0.00005487 0.00003254 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.19299206 -0.00018932 -0.00015675 0.00000003 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.17021456 0.00014392 0.00012204 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.16864149 0.00004505 0.00002757 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.13588330 0.00009740 0.00005360 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.11216549 -0.00007456 -0.00004689 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.06436111 0.00008926 0.00004311 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.34489502 -0.00025827 -0.00029846 0.00000008 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.27337283 -0.00004910 -0.00002333 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.27209535 0.00007431 0.00007767 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.24061463 0.00017210 0.00013135 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.21783713 -0.00026373 -0.00025259 0.00000007 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.21626406 0.00018762 0.00020761 0.00000004 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.18350587 0.00051582 0.00036558 0.00000019 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.15978806 -0.00011389 -0.00011436 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.11198368 -0.00020964 -0.00010089 0.00000002 VJTIM 1 Mu1.0010 In1.015 In1.011 0.27822697 -0.00017153 0.00018711 -0.00000003 VJTIM 1 Mu1.0011 In1.015 In1.011 0.29744033 -0.00019412 0.00024490 -0.00000005 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.42298887 0.00005399 0.00005320 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.35146668 -0.00009899 -0.00007286 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.35018920 0.00012771 0.00015661 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.31870849 0.00014040 0.00015005 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.012 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0.00013962 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.32251044 -0.00009741 -0.00011206 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.32093737 -0.00037460 -0.00038423 0.00000014 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.28817918 -0.00019927 -0.00018215 0.00000004 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.26446137 0.00004357 0.00005396 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.21665699 -0.00020364 -0.00020384 0.00000004 VJTIM 1 Mu1.0010 In1.015 In1.014 0.17355366 -0.00006851 0.00005852 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.014 0.19276702 -0.00017199 0.00019018 -0.00000003 VJTIM 1 Mu1.0012 In1.015 In1.014 0.22552521 0.00010404 -0.00011329 -0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.014 0.23160273 -0.00003620 0.00004389 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.014 0.28586095 0.00007540 -0.00008744 -0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.014 0.29704740 0.00005582 -0.00005118 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 0.23348024 -0.00020331 0.00020708 -0.00000004 VJTIM 1 Mu1.0001 In1.016 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0.00000007 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.20449446 -0.00070139 -0.00070263 0.00000049 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.20292139 -0.00012575 -0.00014502 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.17016320 0.00036879 0.00031620 0.00000012 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.14644539 -0.00019378 -0.00013565 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.09864101 0.00030231 0.00015197 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.010 0.29156964 -0.00041936 0.00051146 -0.00000021 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.37917492 -0.00085745 -0.00086359 0.00000074 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.30765273 -0.00015568 -0.00018638 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.30637525 -0.00009850 -0.00006176 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.27489453 -0.00064462 -0.00066672 0.00000043 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.25211703 -0.00011978 -0.00011124 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.25054396 0.00090029 0.00087557 0.00000079 VJTIM 1 Mu1.0007 In1.016 In1.011 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1 Mu1.0008 In1.016 In1.012 -0.27216181 0.00010653 0.00010310 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.22435743 -0.00008037 -0.00005419 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 0.16585321 0.00003387 -0.00003647 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 0.18506657 0.00003799 -0.00005615 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.012 0.21782477 -0.00007344 0.00005787 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 0.22390229 -0.00000276 0.00000711 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 0.27816050 -0.00001863 0.00002078 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 0.28934696 0.00004354 -0.00003272 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.46461756 0.00002722 0.00004836 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.39309537 0.00014077 0.00013244 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.39181789 0.00004236 0.00005904 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.36033718 0.00019005 0.00021419 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.33755968 -0.00013499 -0.00015347 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.33598661 -0.00015488 -0.00018171 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.30322841 0.00012108 0.00014775 0.00000002 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.27951060 -0.00004898 -0.00003796 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.23170622 -0.00016369 -0.00016023 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 0.15850442 -0.00001936 0.00001926 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.013 0.17771778 0.00004434 -0.00004824 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.013 0.21047598 -0.00008773 0.00009957 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.013 0.21655350 0.00000468 -0.00000686 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.013 0.27081171 0.00001684 -0.00001752 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.013 0.28199817 0.00010876 -0.00013123 -0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.48384823 0.00005053 0.00001815 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.41232604 0.00014609 0.00013282 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.41104856 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0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.015 0.23696933 -0.00000444 0.00000054 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 0.24815578 0.00003110 -0.00003053 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.21184234 0.00041601 -0.00038515 -0.00000016 VJTIM 1 Mu1.0002 In1.017 In1.008 0.28336453 -0.00003066 0.00000380 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.28464201 -0.00007723 0.00007248 -0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.21915222 0.00012854 0.00012353 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.14763003 -0.00001284 0.00000196 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.14635255 -0.00005141 -0.00002502 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.11487184 0.00017257 0.00011783 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.09209433 -0.00001668 -0.00000034 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.09052127 -0.00029262 -0.00014646 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.05776307 -0.00023441 -0.00006035 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 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VJTIM 1 Mu1.0001 In1.017 In1.011 -0.40081282 0.00143881 0.00151581 0.00000218 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.32929063 0.00013364 0.00020343 0.00000003 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.32801315 0.00013274 0.00011498 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.29653244 0.00144324 0.00149738 0.00000216 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.27375493 -0.00016269 -0.00016312 0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.27218187 -0.00154787 -0.00160310 0.00000248 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.23942367 0.00075792 0.00061144 0.00000046 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.21570586 0.00016283 0.00006678 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.16790148 -0.00185740 -0.00149936 0.00000278 VJTIM 1 Mu1.0010 In1.017 In1.011 0.22230917 -0.00004974 0.00005159 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.011 0.24152252 0.00047280 -0.00050411 -0.00000024 VJTIM 1 Mu1.0012 In1.017 In1.011 0.27428072 -0.00036753 0.00039607 -0.00000015 VJTIM 1 Mu1.0013 In1.017 In1.011 0.28035824 -0.00000273 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In1.012 0.20226438 0.00000898 -0.00001510 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 0.25652260 0.00002732 -0.00002779 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 0.26770905 -0.00005376 0.00004667 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.48625547 -0.00021790 -0.00024683 0.00000005 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.41473328 -0.00030356 -0.00031585 0.00000010 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.41345580 0.00005441 0.00006290 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.38197508 -0.00031040 -0.00035386 0.00000011 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.35919758 -0.00005082 -0.00005833 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.35762451 0.00014220 0.00016539 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.32486632 -0.00015475 -0.00019624 0.00000003 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.30114851 0.00002679 -0.00000330 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.25334413 0.00042289 0.00043522 0.00000018 VJTIM 1 Mu1.0010 In1.017 In1.013 0.13686652 -0.00002265 0.00001776 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.15607988 -0.00031723 0.00026960 -0.00000009 VJTIM 1 Mu1.0012 In1.017 In1.013 0.18883807 0.00009593 -0.00010867 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.013 0.19491559 0.00000482 -0.00000070 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.013 0.24917381 -0.00002098 0.00001772 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.013 0.26036026 -0.00016312 0.00019601 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.50548613 0.00003888 0.00006558 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.43396394 -0.00019145 -0.00018377 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.43268646 0.00005518 0.00005906 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.40120575 0.00000586 0.00003092 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.37842824 -0.00007148 -0.00009700 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.37685518 -0.00022328 -0.00022424 0.00000005 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.34409698 -0.00019919 -0.00016762 0.00000003 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.32037917 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In1.017 In1.015 -0.39303997 0.00002732 0.00003586 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.39146690 0.00053273 0.00056075 0.00000030 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.35870870 0.00032952 0.00033489 0.00000011 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.33499090 -0.00005081 -0.00005454 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.28718651 0.00043681 0.00043188 0.00000019 VJTIM 1 Mu1.0010 In1.017 In1.015 0.10302413 0.00000273 -0.00000381 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.015 0.12223749 0.00012664 -0.00009972 -0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.015 0.15499569 -0.00023830 0.00020883 -0.00000005 VJTIM 1 Mu1.0013 In1.017 In1.015 0.16107320 0.00000822 -0.00001790 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.015 0.21533142 0.00002716 -0.00002090 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.015 0.22651788 0.00016883 -0.00018678 -0.00000003 VJTIM 1 Mu1.0016 In1.017 In1.015 0.28362664 0.00046424 -0.00057458 -0.00000027 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.55437775 -0.00013281 -0.00008753 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.48285556 0.00013135 0.00010936 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.48157809 -0.00008996 -0.00009144 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.45009737 -0.00003979 -0.00004592 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.42731987 0.00010959 0.00013540 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.42574680 0.00027207 0.00023168 0.00000006 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.39298860 -0.00013784 -0.00010185 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.36927080 0.00002904 0.00003804 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.32146641 -0.00004074 -0.00001592 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.016 0.06874423 0.00003865 -0.00001679 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.016 0.08795759 0.00000803 -0.00000676 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 0.12071579 -0.00000510 0.00000120 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.016 0.12679330 -0.00000539 0.00000496 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.016 0.18105152 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In2.006 In2.004 -0.08445754 -0.00010499 -0.00004397 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.08318006 0.00000069 -0.00001464 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.05169934 0.00011434 0.00003474 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.02892184 0.00057822 0.00010368 0.00000006 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.02734877 0.00074075 0.00011754 0.00000009 VJTIM 1 Mu1.0007 In2.006 In2.004 0.00540942 -0.00055550 0.00001754 -0.00000001 VJTIM 1 Mu1.0008 In2.006 In2.004 0.02912723 0.00131066 -0.00022342 -0.00000029 VJTIM 1 Mu1.0009 In2.006 In2.004 0.07693161 -0.00025935 0.00011328 -0.00000003 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.26902543 0.00039198 0.00038475 0.00000015 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.19750324 0.00020954 0.00019953 0.00000004 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.19622576 -0.00032238 -0.00035574 0.00000011 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.16474504 -0.00029934 -0.00023387 0.00000007 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.14196754 0.00078732 0.00061565 0.00000048 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.14039447 0.00076085 0.00055735 0.00000042 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.10763628 -0.00040805 -0.00024438 0.00000010 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.08391847 0.00073254 0.00035464 0.00000026 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.03611409 -0.00038402 -0.00007894 0.00000003 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.22827918 -0.00012206 -0.00012903 0.00000002 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.15675698 0.00003926 0.00001849 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.15547951 0.00005535 0.00000243 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.12399879 -0.00000542 0.00000656 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.10122129 0.00040846 0.00026501 0.00000011 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09964822 0.00025959 0.00013372 0.00000003 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.06689002 -0.00013865 -0.00005114 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.04317222 0.00119251 0.00028492 0.00000034 VJTIM 1 Mu1.0009 In2.007 In2.004 0.00463217 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In2.007 In2.006 -0.36688111 -0.00018560 -0.00017317 0.00000003 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.33540039 0.00000314 -0.00000394 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.31262289 0.00035730 0.00032548 0.00000012 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.31104982 0.00014856 0.00016896 0.00000003 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.27829162 -0.00007663 -0.00008715 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.25457382 -0.00045628 -0.00044594 0.00000020 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.20676943 -0.00002762 -0.00002810 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.006 0.18344121 -0.00023291 0.00020443 -0.00000005 VJTIM 1 Mu1.0011 In2.007 In2.006 0.20265457 -0.00004648 0.00004266 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.006 0.23541277 -0.00006323 0.00006169 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.006 0.24149028 -0.00010871 0.00011658 -0.00000001 VJTIM 1 Mu1.0014 In2.007 In2.006 0.29574850 -0.00002946 0.00003140 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.24138190 -0.00003812 -0.00003247 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.16985971 0.00009535 0.00005211 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.16858223 0.00013952 0.00005217 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.13710152 -0.00008329 -0.00004476 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.11432401 -0.00001508 0.00004898 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.11275095 -0.00001288 -0.00001527 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.07999275 -0.00000275 0.00000062 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.05627494 0.00096077 0.00027345 0.00000026 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.00847056 0.00001320 0.00000050 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.35442760 -0.00001287 -0.00000424 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.28290541 0.00008998 0.00007444 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.28162793 -0.00015526 -0.00021881 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.25014722 -0.00010229 -0.00009787 0.00000001 VJTIM 1 Mu1.0005 In2.008 In2.005 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Mu1.0007 In2.008 In2.006 -0.29139435 -0.00004390 -0.00004917 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.26767654 -0.00109570 -0.00111956 0.00000123 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.21987216 0.00002803 0.00002480 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.006 0.17033849 -0.00010636 0.00011527 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.006 0.18955184 -0.00000733 0.00001523 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.006 0.22231004 -0.00002053 0.00002360 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.006 0.22838756 -0.00013404 0.00013833 -0.00000002 VJTIM 1 Mu1.0014 In2.008 In2.006 0.28264578 -0.00006944 0.00007781 -0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.006 0.29383223 0.00003269 -0.00003419 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.52508295 -0.00000720 -0.00001547 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.45356076 -0.00005852 -0.00004812 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.45228328 -0.00008083 -0.00004388 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.42080256 0.00002485 0.00002050 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.39802506 0.00035537 0.00029133 0.00000010 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.39645199 0.00004130 0.00004545 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.36369380 -0.00000400 -0.00000458 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.33997599 -0.00073528 -0.00081183 0.00000060 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.29217161 0.00002785 0.00002821 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 0.09803904 -0.00018833 0.00010404 -0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.007 0.11725240 -0.00002638 0.00002047 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.007 0.15001059 -0.00001764 0.00001460 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.007 0.15608811 -0.00005672 0.00004584 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.007 0.21034633 -0.00013537 0.00013877 -0.00000002 VJTIM 1 Mu1.0015 In2.008 In2.007 0.22153278 0.00003335 -0.00003187 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.007 0.27864155 -0.00002293 0.00002718 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.004 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VJTIM 1 Mu1.0005 In2.009 In2.005 -0.26706205 -0.00008628 -0.00008129 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.26548898 -0.00026428 -0.00028138 0.00000007 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.23273078 0.00008776 0.00009295 0.00000001 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.20901298 -0.00219315 -0.00210248 0.00000461 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.16120859 0.00014225 0.00011528 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.005 0.22900205 -0.00022267 0.00023810 -0.00000005 VJTIM 1 Mu1.0011 In2.009 In2.005 0.24821541 -0.00018792 0.00022290 -0.00000004 VJTIM 1 Mu1.0012 In2.009 In2.005 0.28097361 -0.00003792 0.00006109 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 0.28705113 0.00035399 -0.00039742 -0.00000014 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.49247583 -0.00006498 -0.00006800 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.42095364 -0.00000614 -0.00000968 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.41967617 0.00042717 0.00042623 0.00000018 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.38819545 0.00000372 0.00000437 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.36541795 0.00041628 0.00038436 0.00000016 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.36384488 0.00004543 0.00004613 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.33108668 -0.00003480 -0.00003520 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.30736888 -0.00097603 -0.00105619 0.00000103 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.25956449 0.00000695 0.00001145 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.006 0.13064615 -0.00003318 0.00002762 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.006 0.14985951 0.00005363 -0.00004287 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.006 0.18261771 0.00006942 -0.00006327 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.006 0.18869522 -0.00001358 0.00000942 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.006 0.24295344 -0.00005908 0.00006340 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.006 0.25413990 -0.00004479 0.00004693 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.56477528 -0.00001373 -0.00002603 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.49325309 -0.00003877 -0.00002688 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.49197561 0.00006376 0.00001055 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.46049490 -0.00000763 -0.00001596 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.43771739 0.00064191 0.00061272 0.00000039 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.43614433 0.00011360 0.00012286 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.40338613 -0.00002672 -0.00002811 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.37966832 -0.00193230 -0.00207722 0.00000401 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.33186394 0.00004650 0.00005550 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.007 0.05834671 -0.00016345 0.00005884 -0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.007 0.07756006 0.00002090 -0.00000764 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.007 0.11031826 -0.00000162 -0.00000023 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.007 0.11639578 -0.00031090 0.00019594 -0.00000006 VJTIM 1 Mu1.0014 In2.009 In2.007 0.17065400 -0.00027476 0.00024522 -0.00000007 VJTIM 1 Mu1.0015 In2.009 In2.007 0.18184045 0.00001983 -0.00001390 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.007 0.23894922 -0.00006950 0.00007517 -0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.57787801 -0.00001357 -0.00002746 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.50635582 -0.00006737 -0.00005347 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.50507834 -0.00014116 -0.00018924 0.00000003 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.47359762 -0.00001474 -0.00002536 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.45082012 0.00061880 0.00059327 0.00000037 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.44924705 0.00010434 0.00010982 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.41648886 -0.00001354 -0.00001390 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.39277105 -0.00286593 -0.00307561 0.00000881 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.34496667 0.00008855 0.00010159 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.008 0.04524398 -0.00024818 0.00006669 -0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.008 0.06445734 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In2.004 In1.009 0.23262823 -0.00017113 0.00020300 -0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 0.24895189 0.00023176 -0.00021068 -0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.009 0.24989220 -0.00013550 0.00016134 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.04647529 0.00023844 0.00006275 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.01371709 -0.00020594 -0.00001584 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 0.01157379 0.00045544 -0.00003033 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.010 0.04433198 0.00052029 -0.00011940 -0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.010 0.05780510 0.00041041 -0.00012052 -0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.010 0.06583200 0.00064276 -0.00023962 -0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.010 0.09859020 0.00050730 -0.00026030 -0.00000013 VJTIM 2 Mu2.0008 In2.004 In1.010 0.11491387 -0.00014973 0.00007984 -0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.010 0.11585417 0.00004736 -0.00002229 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 0.17011239 0.00088520 -0.00072573 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0.00012019 -0.00007568 -0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.011 0.17959858 -0.00252775 0.00235644 -0.00000596 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.17219171 0.00096559 0.00076689 0.00000074 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.13943352 0.00084948 0.00061242 0.00000052 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.11414264 0.00028112 0.00016223 0.00000005 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.08138444 0.00022062 0.00010607 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.06791133 -0.00014149 -0.00005208 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.05988442 0.00014916 0.00008365 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.02712623 0.00049322 0.00008569 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.01080256 0.00117370 0.00007418 0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.00986225 -0.00014205 -0.00000823 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 0.04439596 -0.00082702 0.00021977 -0.00000018 VJTIM 2 Mu2.0011 In2.004 In1.012 0.04724651 0.00020690 -0.00005632 -0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 0.10150473 0.00030264 -0.00018248 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.17954050 0.00032418 0.00025534 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.14678231 0.00014552 0.00011996 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.12149143 0.00009870 0.00007304 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.08873324 0.00015712 0.00007321 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.07526012 0.00000432 0.00000196 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.06723321 0.00034142 0.00012780 0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.03447502 0.00027889 0.00005719 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.01815135 0.00026518 0.00003066 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.01721104 0.00000970 0.00000106 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 0.03704717 0.00029873 -0.00006527 -0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.013 0.03989772 0.00015756 -0.00003739 -0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.013 0.09415594 -0.00030169 0.00016319 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.19877116 0.00014316 0.00013815 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.16601297 0.00007382 0.00006546 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.14072209 0.00008822 0.00005241 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.10796390 -0.00005334 -0.00004325 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.09449078 -0.00007385 -0.00003203 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.08646387 -0.00061964 -0.00030305 0.00000019 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.05370568 0.00011184 0.00003762 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.03738201 0.00027416 0.00005855 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.03644171 0.00004728 0.00001136 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 0.01781651 -0.00061694 0.00006306 -0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.014 0.02066706 -0.00009296 0.00001050 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 0.07492528 0.00062616 -0.00029348 -0.00000018 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.21338289 -0.00002295 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2 Mu2.0003 In2.004 In1.017 -0.21125162 0.00017424 0.00013999 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.17849343 0.00019048 0.00015080 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.16502031 -0.00003822 -0.00003212 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.15699340 -0.00077534 -0.00063281 0.00000049 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.12423521 0.00146201 0.00100332 0.00000147 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.10791154 0.00021582 0.00010484 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.10697124 -0.00002237 -0.00001687 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.05271302 -0.00097261 -0.00029988 0.00000029 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.04986247 0.00018284 0.00005677 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.017 0.00439575 0.00249286 -0.00006569 -0.00000016 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.02548296 0.00013820 0.00001985 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 0.00727524 -0.00010740 0.00000418 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 0.03256611 -0.00000521 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In1.010 -0.06871372 -0.00009928 -0.00005548 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.05524060 0.00001068 0.00000056 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.04721370 0.00030463 0.00008303 0.00000003 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.01445550 -0.00029563 -0.00002644 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.010 0.00186817 0.00016496 -0.00000179 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.010 0.00280847 0.00021383 -0.00000319 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 0.05706669 0.00032329 -0.00010194 -0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.010 0.05991724 -0.00060346 0.00020894 -0.00000013 VJTIM 2 Mu2.0012 In2.005 In1.010 0.11417546 -0.00094679 0.00062037 -0.00000059 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.20714356 0.00006230 0.00003831 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.17438536 -0.00036529 -0.00027006 0.00000010 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.14909448 0.00037013 0.00032705 0.00000012 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.11633629 -0.00056194 -0.00031582 0.00000018 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.10286317 -0.00024170 -0.00014223 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.09483627 0.00102658 0.00056016 0.00000058 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.06207807 -0.00077159 -0.00026358 0.00000020 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.04575440 0.00078585 0.00020665 0.00000016 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.04481410 -0.00051922 -0.00013875 0.00000007 VJTIM 2 Mu2.0010 In2.005 In1.011 0.00944412 -0.00064205 0.00003715 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.011 0.01229467 -0.00110480 0.00007887 -0.00000009 VJTIM 2 Mu2.0012 In2.005 In1.011 0.06655288 -0.00179743 0.00073220 -0.00000132 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.28523741 -0.00012514 -0.00008808 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.25247922 -0.00079831 -0.00076275 0.00000061 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.22718834 0.00020108 0.00027233 0.00000005 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.19443014 0.00019345 0.00023604 0.00000005 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.18095702 -0.00035004 -0.00031493 0.00000011 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.17293012 0.00053512 0.00052476 0.00000028 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.14017193 0.00084688 0.00063798 0.00000054 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.12384826 0.00134432 0.00089280 0.00000120 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.12290795 -0.00054442 -0.00035885 0.00000020 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.06864974 -0.00061812 -0.00025433 0.00000016 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.06579919 0.00051962 0.00019093 0.00000010 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.01154097 0.00010166 0.00000814 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.29258620 0.00005120 0.00006424 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.25982801 -0.00026285 -0.00023989 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.23453713 0.00007916 0.00011091 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.20177893 0.00007334 0.00006501 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.18830582 -0.00006306 -0.00007970 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.18027891 0.00028910 0.00025670 0.00000007 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.14752072 0.00008130 0.00008166 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.13119705 0.00046863 0.00032632 0.00000015 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.13025674 0.00008123 0.00004507 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.07599853 0.00010758 0.00004477 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.07314798 -0.00004490 -0.00001583 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.01888976 -0.00017908 -0.00002135 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.31181686 -0.00012616 -0.00012438 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.27905867 -0.00025346 -0.00024567 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.25376779 -0.00016237 -0.00016149 0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.22100960 0.00018348 0.00015602 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.20753648 0.00001015 0.00000931 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.19950957 -0.00031200 -0.00028841 0.00000009 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.16675138 0.00034314 0.00028293 0.00000010 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.15042771 0.00024378 0.00019631 0.00000005 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.14948741 -0.00019895 -0.00014910 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.09522919 -0.00040073 -0.00020634 0.00000008 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.09237864 0.00034574 0.00017835 0.00000006 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.03812042 0.00034831 0.00008885 0.00000003 VJTIM 2 Mu2.0013 In2.005 In1.014 0.29655453 0.00029405 -0.00031747 -0.00000009 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.32642859 -0.00013004 -0.00014948 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.29367039 0.00012148 0.00010419 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.26837952 -0.00012373 -0.00012683 0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.23562132 0.00021000 0.00026605 0.00000006 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.22214820 -0.00012478 -0.00010537 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.21412130 0.00007492 0.00007277 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.18136310 0.00043523 0.00042556 0.00000019 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.16503944 -0.00008239 -0.00008481 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.16409913 -0.00021335 -0.00016276 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.10984091 -0.00021966 -0.00014280 0.00000003 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.10699037 0.00065390 0.00035692 0.00000023 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.05273215 0.00118999 0.00035496 0.00000042 VJTIM 2 Mu2.0013 In2.005 In1.015 0.28194280 -0.00027516 0.00030544 -0.00000008 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.36070849 -0.00017054 -0.00019176 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.32795029 0.00029241 0.00028589 0.00000008 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.30265942 -0.00004334 -0.00008338 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.26990122 -0.00048521 -0.00052808 0.00000026 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.25642810 0.00024932 0.00026586 0.00000007 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.24840120 -0.00003423 -0.00007912 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.21564300 -0.00076195 -0.00079685 0.00000061 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.19931934 -0.00067402 -0.00061704 0.00000042 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.19837903 0.00050726 0.00045700 0.00000023 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.14412081 0.00058945 0.00046143 0.00000027 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.14127027 -0.00069849 -0.00048778 0.00000034 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.08701205 -0.00081666 -0.00040266 0.00000033 VJTIM 2 Mu2.0013 In2.005 In1.016 0.24766290 0.00019466 -0.00024288 -0.00000005 VJTIM 2 Mu2.0014 In2.005 In1.016 0.28042110 0.00033579 -0.00039478 -0.00000013 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.38234639 0.00000284 -0.00000298 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.34958820 -0.00002911 -0.00002984 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.32429732 -0.00040301 -0.00044510 0.00000018 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.29153913 0.00067579 0.00072602 0.00000049 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.27806601 -0.00004406 -0.00005311 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.27003910 -0.00053913 -0.00061080 0.00000033 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23728091 0.00100431 0.00108185 0.00000109 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22095724 0.00001601 0.00001660 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.22001694 -0.00057748 -0.00054497 0.00000031 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.16575872 -0.00078078 -0.00066281 0.00000052 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.16290817 0.00126073 0.00097090 0.00000122 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.10864995 0.00187905 0.00112463 0.00000211 VJTIM 2 Mu2.0013 In2.005 In1.017 0.22602500 0.00011535 -0.00011222 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.25878319 -0.00021158 0.00022899 -0.00000005 VJTIM 2 Mu2.0015 In2.005 In1.017 0.29274715 0.00014546 -0.00017899 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.12383886 0.00010460 0.00007226 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.09108066 -0.00010751 -0.00007204 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.06578979 -0.00009688 -0.00002874 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.03303159 -0.00027448 -0.00005560 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.01955847 0.00013494 0.00001194 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.01153157 -0.00077824 -0.00005542 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.009 0.02122663 -0.00068555 0.00009056 -0.00000006 VJTIM 2 Mu2.0008 In2.006 In1.009 0.03755029 -0.00035096 0.00008481 -0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.009 0.03849060 0.00000663 -0.00000088 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 0.09274882 0.00027419 -0.00014833 -0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.009 0.09559937 -0.00055055 0.00029068 -0.00000016 VJTIM 2 Mu2.0012 In2.006 In1.009 0.14985758 -0.00003355 0.00002650 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.25787689 0.00027614 0.00028543 0.00000008 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.22511869 0.00025442 0.00023374 0.00000006 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.19982781 -0.00045430 -0.00041894 0.00000019 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.16706962 -0.00036454 -0.00032045 0.00000012 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.15359650 0.00024873 0.00019124 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.14556960 -0.00070266 -0.00055958 0.00000039 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.11281140 -0.00052825 -0.00034733 0.00000018 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09648773 -0.00048446 -0.00026922 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.09554743 0.00047968 0.00024527 0.00000012 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.04128921 0.00043167 0.00010525 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.03843866 -0.00051263 -0.00011459 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.010 0.01581955 -0.00008431 0.00000758 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.30549946 0.00084312 0.00086170 0.00000073 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.27274126 0.00147075 0.00147647 0.00000217 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.24745039 0.00025059 0.00027475 0.00000007 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.21469219 -0.00094927 -0.00085171 0.00000081 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.20121907 -0.00002888 -0.00002504 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.19319217 -0.00005528 -0.00003831 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.16043397 -0.00011138 -0.00008759 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.14411031 0.00109835 0.00079257 0.00000087 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.14317000 -0.00013707 -0.00010147 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.08891178 -0.00000890 -0.00000934 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.08606123 -0.00135965 -0.00063503 0.00000086 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.03180302 -0.00013373 -0.00003136 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.38359331 0.00327811 0.00347822 0.00001140 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.35083512 0.00209638 0.00218455 0.00000458 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.32554424 0.00015494 0.00028897 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.29278605 0.00023402 0.00032428 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.27931293 -0.00062670 -0.00064575 0.00000040 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.27128602 0.00025006 0.00023320 0.00000006 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.23852783 0.00024112 0.00022094 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.22220416 0.00022865 0.00023021 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.22126385 -0.00018748 -0.00021169 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.16700564 -0.00021858 -0.00017638 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.16415509 0.00027038 0.00021271 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.10989687 -0.00000743 -0.00000268 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 0.22477808 0.00002508 -0.00001449 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 0.25753627 0.00003677 -0.00003189 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.012 0.29150023 0.00117117 -0.00142715 -0.00000167 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.39094210 0.00128210 0.00137176 0.00000176 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.35818391 0.00047949 0.00049501 0.00000024 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.33289303 0.00014720 0.00017064 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.30013484 0.00006261 0.00006401 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.28666172 -0.00051345 -0.00049347 0.00000025 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.27863481 -0.00019680 -0.00023264 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.24587662 -0.00013039 -0.00014036 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.22955295 -0.00013323 -0.00013387 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.22861265 0.00021579 0.00019292 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.17435443 0.00008127 0.00007586 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.17150388 -0.00007527 -0.00006814 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.11724566 -0.00001274 -0.00000743 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 0.21742929 0.00002954 -0.00003894 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.013 0.25018748 -0.00002102 0.00001747 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.013 0.28415144 0.00013109 -0.00015825 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.41017276 0.00142068 0.00153288 0.00000218 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.37741457 0.00003958 0.00004012 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.35212369 -0.00014963 -0.00010018 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.31936550 0.00045909 0.00051381 0.00000024 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.30589238 -0.00010549 -0.00010605 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.29786547 0.00031052 0.00034215 0.00000011 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.26510728 0.00016278 0.00017557 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.24878361 -0.00031947 -0.00031394 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.24784331 -0.00040458 -0.00040202 0.00000016 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.19358509 -0.00020150 -0.00018749 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.19073454 0.00052371 0.00046201 0.00000024 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.13647632 -0.00009225 -0.00005263 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 0.19819863 -0.00014600 0.00014900 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.014 0.23095682 -0.00003151 0.00004905 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.014 0.26492078 0.00021369 -0.00027584 -0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.42478449 -0.00022518 -0.00023532 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.39202629 -0.00006431 -0.00004992 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.36673542 -0.00011795 -0.00015119 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.33397722 0.00014896 0.00017674 0.00000003 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.32050410 0.00013764 0.00009810 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.31247720 -0.00028832 -0.00032680 0.00000009 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.27971900 -0.00007654 -0.00006957 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.26339534 -0.00035655 -0.00032830 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.26245503 -0.00001002 -0.00001125 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.20819681 0.00007249 0.00006689 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.20534627 0.00053809 0.00046955 0.00000025 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.15108805 0.00027006 0.00019769 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.015 0.18358690 0.00015450 -0.00013502 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.015 0.21634510 0.00013713 -0.00013649 -0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.015 0.25030905 -0.00035569 0.00044577 -0.00000016 VJTIM 2 Mu2.0016 In2.006 In1.015 0.28786729 -0.00006970 0.00007632 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.45906439 -0.00045240 -0.00045318 0.00000021 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.42630619 0.00033001 0.00034164 0.00000011 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.40101532 0.00044945 0.00045045 0.00000020 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.36825712 -0.00032563 -0.00038559 0.00000013 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.35478400 -0.00025919 -0.00025226 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.34675710 0.00001350 0.00002012 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.31399890 -0.00005331 -0.00006754 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.29767524 0.00040523 0.00039420 0.00000016 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.29673493 0.00029428 0.00031477 0.00000009 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.24247671 0.00006493 0.00007200 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.23962617 -0.00068485 -0.00065932 0.00000045 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.18536795 -0.00008981 -0.00008208 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.016 0.14930700 0.00006855 -0.00004630 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.016 0.18206520 -0.00001922 0.00001511 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.016 0.21602915 -0.00028128 0.00028512 -0.00000008 VJTIM 2 Mu2.0016 In2.006 In1.016 0.25358739 0.00002256 -0.00002187 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.016 0.27407822 -0.00003910 0.00003681 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.48070229 0.00094925 0.00095433 0.00000091 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.44794410 -0.00050051 -0.00052973 0.00000027 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.42265322 -0.00076697 -0.00081839 0.00000063 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.38989503 0.00071946 0.00081017 0.00000058 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.37642191 0.00058459 0.00059616 0.00000035 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.36839500 -0.00015703 -0.00020866 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.33563681 -0.00000512 0.00000051 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.31931314 -0.00107477 -0.00110545 0.00000119 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.31837284 -0.00058226 -0.00060826 0.00000035 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.26411462 -0.00005005 -0.00006068 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.26126407 0.00135567 0.00135717 0.00000184 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.20700585 0.00021852 0.00021079 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.017 0.12766910 -0.00004096 0.00001834 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 0.16042729 0.00011622 -0.00009029 -0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.017 0.19439125 -0.00006979 0.00005593 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.017 0.23194948 -0.00007404 0.00007115 -0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.017 0.25244032 -0.00001121 0.00002816 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.017 0.28905825 0.00016127 -0.00016962 -0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.008 0.23485626 0.00004913 -0.00003075 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.26761445 0.00032142 -0.00033182 -0.00000011 VJTIM 2 Mu2.0003 In2.007 In1.008 0.29290533 0.00010120 -0.00012888 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.19613830 0.00002629 0.00004034 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.16338011 -0.00018173 -0.00017274 0.00000003 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.13808923 0.00001813 0.00000243 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.10533104 -0.00020502 -0.00011873 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.09185792 0.00006857 0.00001916 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.08383101 -0.00032264 -0.00015579 0.00000005 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.05107282 -0.00059872 -0.00019047 0.00000011 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.03474915 -0.00036665 -0.00007706 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.03380885 0.00001237 0.00000541 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 0.02044937 0.00007850 -0.00001523 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02329992 -0.00051487 0.00006436 -0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.009 0.07755814 -0.00079294 0.00034084 -0.00000027 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.33017633 0.00000372 0.00001454 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.29741814 0.00011926 0.00012190 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.27212726 -0.00010019 -0.00013205 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.23936907 -0.00029491 -0.00032951 0.00000010 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.22589595 0.00028924 0.00026511 0.00000008 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.21786904 -0.00020522 -0.00019948 0.00000004 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.18511085 -0.00054924 -0.00053536 0.00000029 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.16878718 -0.00036897 -0.00031506 0.00000012 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.16784688 0.00037623 0.00029872 0.00000011 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.11358866 0.00042627 0.00025227 0.00000011 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.11073811 -0.00058772 -0.00034990 0.00000021 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.05647989 -0.00081672 -0.00024960 0.00000020 VJTIM 2 Mu2.0013 In2.007 In1.010 0.27819506 0.00017458 -0.00021505 -0.00000004 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.37779890 -0.00008091 -0.00010991 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.34504071 0.00083825 0.00085208 0.00000071 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.31974983 0.00018711 0.00023937 0.00000004 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.28699164 -0.00119967 -0.00122083 0.00000146 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.27351852 0.00002199 0.00003662 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.26549161 0.00010199 0.00015354 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.23273342 -0.00081711 -0.00072965 0.00000060 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.21640975 0.00070633 0.00063828 0.00000045 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.21546945 -0.00004896 -0.00005940 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.16121123 -0.00022952 -0.00019201 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.15836068 -0.00161870 -0.00126410 0.00000205 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.10410246 -0.00134882 -0.00076094 0.00000103 VJTIM 2 Mu2.0013 In2.007 In1.011 0.23057249 -0.00002766 0.00002013 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.011 0.26333068 -0.00052703 0.00057490 -0.00000030 VJTIM 2 Mu2.0015 In2.007 In1.011 0.29729464 -0.00034282 0.00040187 -0.00000014 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.45589276 -0.00070925 -0.00077390 0.00000055 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.42313456 -0.00035943 -0.00039434 0.00000014 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.39784369 -0.00038818 -0.00032530 0.00000013 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.36508549 -0.00005160 0.00001416 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.35161237 -0.00002008 -0.00000244 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.34358547 -0.00019080 -0.00008041 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.31082727 0.00009561 0.00018331 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.29450361 -0.00005660 -0.00007473 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.29356330 -0.00009524 -0.00013172 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.23930508 -0.00026271 -0.00027327 0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.23645454 0.00021953 0.00021590 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.18219632 0.00033304 0.00027323 0.00000009 VJTIM 2 Mu2.0013 In2.007 In1.012 0.15247863 -0.00030060 0.00022841 -0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.012 0.18523683 -0.00021658 0.00018425 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.012 0.21920078 0.00037613 -0.00038138 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.012 0.25675902 0.00001495 -0.00001176 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 0.27724985 0.00002484 -0.00003195 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.46324155 -0.00047581 -0.00049369 0.00000023 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.43048335 -0.00019276 -0.00019843 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.40519248 0.00002006 0.00002079 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.37243428 -0.00002784 -0.00004588 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.35896116 -0.00009218 -0.00007683 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.35093426 -0.00009020 -0.00006557 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.31817606 -0.00013570 -0.00013865 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.30185240 -0.00012699 -0.00013635 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.30091209 0.00029383 0.00028463 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.24665387 0.00021411 0.00018915 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.24380333 -0.00007075 -0.00009870 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.18954511 -0.00012700 -0.00010803 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.013 0.14512984 -0.00003872 0.00002634 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 0.17788804 0.00004249 -0.00003687 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.013 0.21185199 0.00028748 -0.00028644 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.013 0.24941023 0.00009234 -0.00009723 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.013 0.26990106 -0.00006227 0.00008950 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.48247221 0.00008686 0.00009279 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.44971402 -0.00055627 -0.00057522 0.00000032 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.42442314 -0.00045046 -0.00044696 0.00000020 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.39166495 0.00036980 0.00042361 0.00000016 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.37819183 0.00000225 0.00002226 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.37016492 0.00002591 0.00007548 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.33740673 0.00033716 0.00035045 0.00000012 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.32108306 -0.00033261 -0.00034566 0.00000011 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.32014276 -0.00054896 -0.00055850 0.00000031 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.26588454 -0.00027027 -0.00031574 0.00000009 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.26303399 0.00061027 0.00064544 0.00000039 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.20877577 0.00017334 0.00018966 0.00000003 VJTIM 2 Mu2.0013 In2.007 In1.014 0.12589918 -0.00033753 0.00022925 -0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.014 0.15865737 0.00017193 -0.00013698 -0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.014 0.19262133 0.00022066 -0.00023526 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.014 0.23017956 0.00004488 -0.00004343 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.014 0.25067040 -0.00013309 0.00015727 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.014 0.28728833 0.00016431 -0.00017961 -0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.49708393 0.00004434 0.00005371 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.46432574 0.00002762 0.00005325 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.43903486 -0.00008409 -0.00010156 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.40627667 0.00032332 0.00033979 0.00000011 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.39280355 0.00015269 0.00011028 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.38477664 -0.00038560 -0.00045778 0.00000018 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.35201845 0.00019526 0.00027165 0.00000005 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.33569478 -0.00025411 -0.00023913 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.33475448 0.00010170 0.00008727 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.28049626 -0.00013401 -0.00010523 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.27764571 0.00064041 0.00061429 0.00000039 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.22338749 0.00110103 0.00097951 0.00000108 VJTIM 2 Mu2.0013 In2.007 In1.015 0.11128746 0.00014664 -0.00008580 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.015 0.14404565 -0.00004676 0.00003407 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.015 0.17800961 -0.00032123 0.00030551 -0.00000010 VJTIM 2 Mu2.0016 In2.007 In1.015 0.21556784 -0.00015512 0.00015072 -0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.015 0.23605868 0.00014104 -0.00016664 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.015 0.27267661 0.00030677 -0.00035635 -0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.015 0.29031690 0.00055260 -0.00066962 -0.00000037 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.53136383 -0.00031919 -0.00026841 0.00000009 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.49860564 0.00020081 0.00022811 0.00000005 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.47331476 0.00055846 0.00053327 0.00000030 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.44055657 -0.00040899 -0.00045956 0.00000019 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.42708345 -0.00016089 -0.00018000 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.41905654 0.00053038 0.00053361 0.00000028 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.38629835 -0.00020514 -0.00026709 0.00000005 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.36997468 0.00054043 0.00056327 0.00000030 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.36903438 0.00035221 0.00039130 0.00000014 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.31477616 0.00025395 0.00030735 0.00000008 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.31192561 -0.00078234 -0.00079669 0.00000062 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.25766739 -0.00077940 -0.00076220 0.00000059 VJTIM 2 Mu2.0013 In2.007 In1.016 0.07700756 0.00018472 -0.00008222 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.016 0.10976575 -0.00012781 0.00007604 -0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.016 0.14372971 -0.00017102 0.00012947 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.016 0.18128794 0.00011926 -0.00010017 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.016 0.20177878 -0.00001986 0.00000846 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.016 0.23839671 -0.00027112 0.00028354 -0.00000008 VJTIM 2 Mu2.0019 In2.007 In1.016 0.25603700 -0.00007079 0.00007553 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.55300174 0.00054608 0.00051802 0.00000028 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.52024354 -0.00055914 -0.00054050 0.00000030 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.49495267 -0.00092445 -0.00094440 0.00000087 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.46219447 0.00092913 0.00098075 0.00000091 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.44872135 0.00045091 0.00043794 0.00000020 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.44069445 -0.00060190 -0.00067730 0.00000041 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.40793625 0.00066986 0.00074687 0.00000050 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.39161259 -0.00094452 -0.00096043 0.00000091 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.39067228 -0.00075598 -0.00080158 0.00000061 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.33641406 -0.00059088 -0.00066453 0.00000039 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.33356352 0.00160647 0.00167242 0.00000269 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.27930530 0.00154129 0.00154919 0.00000239 VJTIM 2 Mu2.0013 In2.007 In1.017 0.05536965 -0.00026493 0.00008189 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.017 0.08812785 0.00030082 -0.00015104 -0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.017 0.12209180 0.00012586 -0.00008234 -0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.017 0.15965004 -0.00026085 0.00020557 -0.00000005 VJTIM 2 Mu2.0017 In2.007 In1.017 0.18014087 -0.00001429 0.00002740 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.017 0.21675880 0.00055057 -0.00054862 -0.00000030 VJTIM 2 Mu2.0019 In2.007 In1.017 0.23439909 0.00010043 -0.00010579 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.008 0.22175353 0.00000680 -0.00000102 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.25451173 0.00004280 -0.00004429 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.27980260 0.00010568 -0.00012352 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.20924103 0.00000296 0.00001568 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.17648284 -0.00009799 -0.00009878 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.15119196 0.00009891 0.00004827 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.11843376 -0.00022452 -0.00012657 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.10496064 -0.00001372 -0.00001234 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.09693374 0.00004416 0.00004338 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.06417555 -0.00074138 -0.00029695 0.00000022 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.04785188 -0.00012051 -0.00003834 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.04691157 -0.00004557 -0.00000514 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 0.00734664 -0.00024992 0.00000713 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 0.01019719 -0.00052578 0.00002645 -0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 0.06445541 -0.00154780 0.00056346 -0.00000087 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.34327906 0.00002022 0.00002126 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.31052086 -0.00000919 -0.00000504 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.28522999 0.00015615 0.00013167 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.25247179 -0.00027127 -0.00031127 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.23899867 0.00011500 0.00010469 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.23097177 0.00023068 0.00025184 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.19821357 -0.00059052 -0.00061673 0.00000036 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.18188991 -0.00013298 -0.00011366 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.18094960 0.00025982 0.00020905 0.00000005 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.12669138 0.00054973 0.00034169 0.00000019 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.12384084 -0.00049318 -0.00032079 0.00000016 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.06958262 -0.00164637 -0.00062389 0.00000103 VJTIM 2 Mu2.0013 In2.008 In1.010 0.26509233 0.00007948 -0.00008772 -0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.010 0.29785053 0.00016874 -0.00018980 -0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.39090163 -0.00007525 -0.00008268 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.35814343 -0.00001068 -0.00003712 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.33285256 0.00023779 0.00030324 0.00000007 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.30009436 -0.00064479 -0.00065768 0.00000042 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.28662124 -0.00009737 -0.00008722 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.27859434 0.00043815 0.00054651 0.00000024 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.24583615 -0.00181320 -0.00167956 0.00000305 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.22951248 -0.00005906 -0.00007288 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.22857217 -0.00009608 -0.00010928 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.17431396 -0.00053691 -0.00048107 0.00000026 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.17146341 -0.00107821 -0.00090720 0.00000098 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.11720519 -0.00296560 -0.00184641 0.00000548 VJTIM 2 Mu2.0013 In2.008 In1.011 0.21746976 0.00005614 -0.00005115 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.011 0.25022795 -0.00043191 0.00048121 -0.00000021 VJTIM 2 Mu2.0015 In2.008 In1.011 0.28419191 -0.00000758 0.00000204 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.46899548 -0.00042054 -0.00047356 0.00000020 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.43623729 -0.00027134 -0.00032370 0.00000009 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.41094641 -0.00027651 -0.00019213 0.00000005 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.37818822 0.00000510 0.00008665 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.36471510 -0.00012548 -0.00009934 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.35668819 -0.00051587 -0.00036157 0.00000019 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.32393000 0.00010978 0.00024792 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.30760633 -0.00006235 -0.00007864 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.30666603 -0.00016579 -0.00020177 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.25240781 -0.00044050 -0.00047066 0.00000021 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.24955726 0.00017019 0.00017754 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.19529904 0.00063713 0.00055099 0.00000035 VJTIM 2 Mu2.0013 In2.008 In1.012 0.13937591 -0.00002352 0.00004161 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 0.17213410 -0.00002852 0.00004137 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.012 0.20609806 0.00009775 -0.00010479 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.012 0.24365629 -0.00005319 0.00004777 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 0.26414713 0.00004103 -0.00004593 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.47634427 -0.00019335 -0.00021469 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.44358608 -0.00010208 -0.00010592 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.41829520 0.00002916 0.00005074 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.38553701 -0.00005849 -0.00007870 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.37206389 0.00000140 0.00001167 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.36403698 0.00004829 0.00009290 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.33127879 -0.00010463 -0.00009916 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.31495512 -0.00004668 -0.00004955 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.31401482 0.00017917 0.00016392 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.25975660 0.00041135 0.00036234 0.00000015 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.25690605 -0.00005040 -0.00009344 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.20264783 -0.00025833 -0.00023634 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.013 0.13202712 0.00004215 -0.00002158 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.013 0.16478531 0.00006227 -0.00004534 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 0.19874927 0.00001989 -0.00002410 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 0.23630750 0.00005154 -0.00006297 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.013 0.25679834 -0.00000497 0.00002383 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.013 0.29341627 -0.00008184 0.00010094 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.49557494 -0.00012901 -0.00014363 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.46281674 -0.00012651 -0.00013391 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.43752587 -0.00023845 -0.00023798 0.00000006 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.40476767 0.00013633 0.00016042 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.39129455 -0.00008238 -0.00007175 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.38326765 -0.00040491 -0.00039419 0.00000016 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.35050945 0.00064138 0.00065433 0.00000042 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.33418579 -0.00002285 -0.00001515 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.33324548 -0.00045879 -0.00046734 0.00000021 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.27898726 -0.00046854 -0.00054403 0.00000025 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.27613672 0.00030088 0.00034920 0.00000011 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.22187850 0.00062393 0.00065027 0.00000041 VJTIM 2 Mu2.0013 In2.008 In1.014 0.11279645 -0.00015095 0.00010276 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.014 0.14555465 0.00027091 -0.00020240 -0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.014 0.17951860 0.00013680 -0.00013194 -0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 0.21707684 0.00006290 -0.00005224 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.014 0.23756767 -0.00004208 0.00005956 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.014 0.27418560 0.00008202 -0.00009223 -0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.014 0.29182589 -0.00031738 0.00040473 -0.00000013 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.51018666 0.00007656 0.00007212 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.47742847 0.00002104 0.00003666 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.45213759 -0.00014043 -0.00013730 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.41937940 0.00036343 0.00038050 0.00000014 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.40590628 0.00007656 0.00006045 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.39787937 -0.00041079 -0.00049485 0.00000020 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.36512118 0.00049106 0.00065256 0.00000032 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.34879751 0.00000602 0.00001682 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.34785721 0.00011925 0.00010394 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.29359899 -0.00033440 -0.00029525 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.29074844 0.00060622 0.00055701 0.00000034 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.23649022 0.00201427 0.00185389 0.00000373 VJTIM 2 Mu2.0013 In2.008 In1.015 0.09818473 0.00006753 -0.00003658 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.015 0.13094292 -0.00013560 0.00008989 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.16490688 -0.00001478 0.00001528 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.015 0.20246511 -0.00017919 0.00016613 -0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.015 0.22295595 0.00018357 -0.00019393 -0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.015 0.25957388 0.00042317 -0.00047414 -0.00000020 VJTIM 2 Mu2.0019 In2.008 In1.015 0.27721417 0.00083381 -0.00099882 -0.00000083 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.54446656 0.00001207 0.00003252 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.51170837 0.00005831 0.00005416 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.48641749 0.00038822 0.00031598 0.00000012 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.45365930 -0.00027119 -0.00031163 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.44018618 0.00004089 0.00003650 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.43215927 0.00097381 0.00095967 0.00000093 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.39940108 -0.00058378 -0.00073680 0.00000043 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.38307741 0.00009604 0.00009220 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.38213711 0.00025373 0.00030690 0.00000008 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.32787889 0.00058732 0.00070432 0.00000041 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.32502834 -0.00057050 -0.00054998 0.00000031 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.27077012 -0.00159998 -0.00160252 0.00000256 VJTIM 2 Mu2.0013 In2.008 In1.016 0.06390483 0.00023471 -0.00008832 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.016 0.09666302 -0.00005481 0.00003212 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.016 0.13062698 -0.00003514 0.00003065 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.016 0.16818521 0.00008521 -0.00007032 -0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.016 0.18867605 -0.00001467 0.00000476 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.016 0.22529398 -0.00027987 0.00028929 -0.00000008 VJTIM 2 Mu2.0019 In2.008 In1.016 0.24293427 -0.00007630 0.00007132 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.56610446 0.00007924 0.00004905 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.53334627 -0.00005357 -0.00002220 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.50805539 -0.00055331 -0.00055187 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.47529720 0.00068626 0.00067078 0.00000046 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.46182408 0.00004446 0.00002495 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.45379717 -0.00122256 -0.00135546 0.00000166 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.42103898 0.00156280 0.00175608 0.00000274 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.40471531 -0.00009469 -0.00006255 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.40377501 -0.00055167 -0.00059304 0.00000033 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.34951679 -0.00126793 -0.00142846 0.00000181 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.34666624 0.00116704 0.00115162 0.00000134 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.29240802 0.00321030 0.00330158 0.00001060 VJTIM 2 Mu2.0013 In2.008 In1.017 0.04226693 -0.00019661 0.00004985 -0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.017 0.07502512 0.00026765 -0.00011723 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.017 0.10898908 -0.00001231 0.00000602 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 0.14654731 -0.00023202 0.00017562 -0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.017 0.16703815 -0.00000303 0.00001048 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.017 0.20365608 0.00055430 -0.00054104 -0.00000030 VJTIM 2 Mu2.0019 In2.008 In1.017 0.22129637 0.00007906 -0.00007369 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 0.18206120 -0.00004477 -0.00000070 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 0.21481940 -0.00084784 0.00076407 -0.00000065 VJTIM 2 Mu2.0003 In2.009 In1.008 0.24011027 -0.00006518 0.00009896 -0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 0.27286847 0.00074882 -0.00078001 -0.00000058 VJTIM 2 Mu2.0005 In2.009 In1.008 0.28634159 0.00012445 -0.00010820 -0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29436849 0.00013429 -0.00015970 -0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.24893336 -0.00019201 -0.00018621 0.00000004 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.21617517 0.00012369 0.00013021 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.19088429 0.00003497 0.00000299 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.15812610 0.00015712 0.00017771 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.14465298 -0.00012071 -0.00006420 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.13662607 0.00032169 0.00025652 0.00000008 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.10386788 -0.00018928 -0.00012910 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08754421 0.00017422 0.00008812 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.08660391 0.00001398 0.00000633 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.03234569 -0.00029610 -0.00004466 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.02949514 0.00058028 0.00010693 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.009 0.02476308 -0.00090858 0.00013227 -0.00000012 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.38297139 -0.00006360 -0.00007948 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.35021320 0.00001935 0.00001550 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.32492232 0.00013799 0.00014161 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.29216413 0.00009158 0.00013214 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.27869101 -0.00018032 -0.00019071 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.27066410 0.00043023 0.00046817 0.00000020 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.23790591 -0.00015449 -0.00018730 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.22158224 0.00011776 0.00012874 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.22064194 -0.00030729 -0.00031456 0.00000010 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.16638372 0.00017211 0.00011668 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.16353317 0.00078506 0.00062492 0.00000049 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.10927495 -0.00099513 -0.00058195 0.00000058 VJTIM 2 Mu2.0013 In2.009 In1.010 0.22540000 -0.00016435 0.00018257 -0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.010 0.25815819 -0.00002640 0.00002879 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.010 0.29212215 0.00016530 -0.00019670 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.43059396 0.00003519 0.00013456 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.39783577 -0.00204524 -0.00215630 0.00000441 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.37254489 -0.00005398 -0.00013545 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.33978670 0.00244283 0.00254307 0.00000621 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.32631358 -0.00010763 -0.00014789 0.00000002 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.31828667 0.00025784 0.00032124 0.00000008 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.28552848 -0.00168184 -0.00168452 0.00000283 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.26920481 -0.00206640 -0.00214528 0.00000443 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.26826451 0.00010610 0.00012823 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.21400629 -0.00032118 -0.00034613 0.00000011 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.21115574 0.00284573 0.00261345 0.00000744 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.15689752 -0.00234644 -0.00181635 0.00000426 VJTIM 2 Mu2.0013 In2.009 In1.011 0.17777743 0.00002031 -0.00000775 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.011 0.21053562 0.00031370 -0.00026852 -0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.011 0.24449958 0.00079917 -0.00085676 -0.00000068 VJTIM 2 Mu2.0016 In2.009 In1.011 0.28205781 -0.00002007 0.00001792 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.50868782 0.00100263 0.00107391 0.00000108 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.47592962 0.00053388 0.00056101 0.00000030 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.45063875 0.00070545 0.00071831 0.00000051 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.41788055 0.00025194 0.00024506 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.40440743 -0.00011606 -0.00012043 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.39638053 -0.00057997 -0.00056707 0.00000033 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.36362233 -0.00010713 -0.00007293 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.34729867 -0.00012989 -0.00015189 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.34635836 0.00001469 0.00005779 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.29210014 -0.00015571 -0.00016528 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.28924959 -0.00040531 -0.00041825 0.00000017 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.23499138 0.00041940 0.00041021 0.00000017 VJTIM 2 Mu2.0013 In2.009 In1.012 0.09968357 -0.00007360 0.00003707 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 0.13244177 -0.00006354 0.00004409 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 0.16640572 -0.00035406 0.00029284 -0.00000010 VJTIM 2 Mu2.0016 In2.009 In1.012 0.20396396 -0.00002103 0.00001486 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 0.22445479 0.00014926 -0.00014332 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.012 0.26107272 0.00003147 -0.00003392 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.012 0.27871301 -0.00002337 0.00001519 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.51603661 0.00078668 0.00078577 0.00000062 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.48327841 0.00039842 0.00040039 0.00000016 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.45798754 -0.00005710 -0.00002671 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.42522934 -0.00008527 -0.00009117 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.41175622 0.00024644 0.00023257 0.00000006 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.40372932 0.00014879 0.00014844 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.37097112 0.00001493 0.00001480 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.35464746 0.00002178 0.00001667 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.35370715 -0.00049491 -0.00051388 0.00000025 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.29944893 0.00034457 0.00031472 0.00000011 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.29659839 0.00010180 0.00009703 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.24234017 -0.00014254 -0.00015166 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.013 0.09233478 -0.00013518 0.00006503 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.013 0.12509298 -0.00005556 0.00003139 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.013 0.15905693 -0.00047325 0.00039742 -0.00000019 VJTIM 2 Mu2.0016 In2.009 In1.013 0.19661517 -0.00005532 0.00004313 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 0.21710600 0.00024889 -0.00026383 -0.00000007 VJTIM 2 Mu2.0018 In2.009 In1.013 0.25372393 -0.00004217 0.00004391 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.013 0.27136422 -0.00014914 0.00018535 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.53526727 -0.00050870 -0.00051825 0.00000026 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.50250908 0.00108917 0.00112020 0.00000122 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.47721820 0.00100308 0.00103359 0.00000104 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.44446001 -0.00083691 -0.00089106 0.00000075 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.43098689 -0.00031899 -0.00034346 0.00000011 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.42295998 -0.00068123 -0.00073521 0.00000050 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.39020179 0.00055041 0.00056695 0.00000031 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.37387812 0.00098584 0.00106524 0.00000105 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.37293782 0.00054031 0.00057330 0.00000031 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.31867960 -0.00026135 -0.00029947 0.00000008 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.31582905 -0.00122846 -0.00131920 0.00000162 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.26157083 0.00077779 0.00082274 0.00000064 VJTIM 2 Mu2.0013 In2.009 In1.014 0.07310412 0.00015082 -0.00005828 -0.00000001 VJTIM 2 Mu2.0014 In2.009 In1.014 0.10586231 -0.00006300 0.00002611 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.014 0.13982627 -0.00037646 0.00029831 -0.00000011 VJTIM 2 Mu2.0016 In2.009 In1.014 0.17738450 0.00010248 -0.00007737 -0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 0.19787534 0.00023675 -0.00023788 -0.00000006 VJTIM 2 Mu2.0018 In2.009 In1.014 0.23449327 -0.00024917 0.00024151 -0.00000006 VJTIM 2 Mu2.0019 In2.009 In1.014 0.25213356 -0.00012470 0.00015290 -0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.54987899 0.00012069 0.00008344 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.51712080 -0.00003329 -0.00005014 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.49182992 -0.00008502 -0.00003720 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.45907173 -0.00024809 -0.00029915 0.00000007 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.44559861 -0.00009400 -0.00004114 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.43757170 -0.00001016 -0.00003402 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.40481351 0.00034849 0.00044146 0.00000015 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.38848984 0.00037175 0.00040022 0.00000015 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.38754954 0.00014033 0.00014008 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.33329132 -0.00024868 -0.00023326 0.00000006 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.33044077 -0.00090884 -0.00096704 0.00000088 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.27618255 0.00113880 0.00112994 0.00000129 VJTIM 2 Mu2.0013 In2.009 In1.015 0.05849240 -0.00006615 0.00001818 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 0.09125059 -0.00013442 0.00006702 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.015 0.12521455 0.00020917 -0.00016441 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.015 0.16277278 -0.00003980 0.00003202 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 0.18326362 -0.00026907 0.00027337 -0.00000007 VJTIM 2 Mu2.0018 In2.009 In1.015 0.21988155 0.00011425 -0.00011503 -0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.015 0.23752184 0.00034012 -0.00038739 -0.00000013 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.58415889 0.00062380 0.00058381 0.00000036 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.55140070 -0.00055826 -0.00058789 0.00000033 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.52610982 -0.00095417 -0.00095433 0.00000091 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.49335163 0.00071435 0.00080968 0.00000058 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.47987851 0.00046269 0.00046805 0.00000022 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.47185160 0.00073783 0.00074064 0.00000055 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.43909341 -0.00050964 -0.00061240 0.00000031 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.42276974 -0.00093763 -0.00100421 0.00000094 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.42182944 -0.00062267 -0.00065259 0.00000041 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.36757122 0.00042310 0.00049792 0.00000021 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.36472067 0.00135718 0.00148407 0.00000201 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.31046245 -0.00119639 -0.00125586 0.00000150 VJTIM 2 Mu2.0013 In2.009 In1.016 0.02421250 -0.00005223 0.00000572 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.016 0.05697069 0.00012370 -0.00003715 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.016 0.09093465 0.00022791 -0.00011843 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.016 0.12849288 -0.00007875 0.00004729 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 0.14898372 -0.00004210 0.00003617 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.016 0.18560165 0.00013029 -0.00010555 -0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.016 0.20324194 0.00002443 -0.00003251 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.60579680 -0.00125749 -0.00121491 0.00000153 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.57303860 0.00125691 0.00127097 0.00000160 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.54774773 0.00159866 0.00162439 0.00000260 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.51498953 -0.00156573 -0.00171356 0.00000268 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.50151641 -0.00092163 -0.00091191 0.00000084 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.49348951 -0.00099478 -0.00107319 0.00000107 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.46073131 0.00130361 0.00144683 0.00000189 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.44440765 0.00199970 0.00214015 0.00000428 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.44346734 0.00131076 0.00134942 0.00000177 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.38920912 -0.00092443 -0.00103488 0.00000096 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.38635858 -0.00275449 -0.00303134 0.00000835 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.33210036 0.00240551 0.00256961 0.00000618 VJTIM 2 Mu2.0013 In2.009 In1.017 0.00257459 0.00021212 -0.00000283 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.017 0.03533279 -0.00021175 0.00003995 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.017 0.06929674 -0.00027113 0.00011027 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.017 0.10685498 0.00014365 -0.00007240 -0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.017 0.12734581 0.00011071 -0.00008493 -0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.017 0.16396374 -0.00026879 0.00020076 -0.00000005 VJTIM 2 Mu2.0019 In2.009 In1.017 0.18160403 -0.00008585 0.00008656 -0.00000001 ATVX 1 Mu1.0001 Se1.024 -0.02428038 0.00004438 0.00000485 0.00000000 ATVX 1 Mu1.0002 Se1.024 0.00841926 0.00004926 -0.00000465 0.00000000 ATVX 1 Mu1.0003 Se1.024 0.04246066 0.00001046 -0.00000139 0.00000000 ATVX 1 Mu1.0004 Se1.024 0.08001357 0.00008058 -0.00005263 0.00000000 ATVX 1 Mu1.0005 Se1.024 0.10050973 -0.00023324 0.00014312 -0.00000003 ATVX 1 Mu1.0006 Se1.024 0.13705609 -0.00026759 0.00017877 -0.00000005 ATVX 1 Mu1.0007 Se1.024 0.15476795 -0.00034071 0.00031037 -0.00000011 ATVX 1 Mu1.0008 Se1.024 0.20467957 -0.00025066 -0.00055005 0.00000014 ATVX 1 Mu1.0001 Se1.025 -0.01389182 0.00054254 0.00005148 0.00000003 ATVX 1 Mu1.0002 Se1.025 0.01880783 -0.00062311 0.00007831 -0.00000005 ATVX 1 Mu1.0003 Se1.025 0.05284922 0.00004940 -0.00001674 0.00000000 ATVX 1 Mu1.0004 Se1.025 0.09040213 -0.00005756 0.00003964 0.00000000 ATVX 1 Mu1.0005 Se1.025 0.11089829 -0.00008177 0.00005975 0.00000000 ATVX 1 Mu1.0006 Se1.025 0.14744465 -0.00012593 0.00011309 -0.00000001 ATVX 1 Mu1.0007 Se1.025 0.16515651 0.00017367 -0.00016825 -0.00000003 ATVX 1 Mu1.0008 Se1.025 0.21506813 0.00064050 -0.00056236 -0.00000036 ATVX 1 Mu1.0001 Se1.026 0.00265152 -0.00011032 0.00000154 0.00000000 ATVX 1 Mu1.0002 Se1.026 0.03535117 -0.00006767 0.00002498 0.00000000 ATVX 1 Mu1.0003 Se1.026 0.06939256 -0.00001317 0.00000277 0.00000000 ATVX 1 Mu1.0004 Se1.026 0.10694548 -0.00015346 0.00011532 -0.00000002 ATVX 1 Mu1.0005 Se1.026 0.12744163 0.00014605 -0.00010653 -0.00000002 ATVX 1 Mu1.0006 Se1.026 0.16398799 0.00032629 -0.00026425 -0.00000009 ATVX 1 Mu1.0007 Se1.026 0.18169985 0.00039436 -0.00040158 -0.00000016 ATVX 1 Mu1.0008 Se1.026 0.23161147 0.00044054 -0.00015409 -0.00000007 ATVX 1 Mu1.0001 Se1.027 0.01407774 -0.00015877 0.00001300 0.00000000 ATVX 1 Mu1.0002 Se1.027 0.04677738 0.00018156 -0.00004580 -0.00000001 ATVX 1 Mu1.0003 Se1.027 0.08081878 -0.00004759 0.00002111 0.00000000 ATVX 1 Mu1.0004 Se1.027 0.11837169 -0.00005185 0.00004974 0.00000000 ATVX 1 Mu1.0005 Se1.027 0.13886785 0.00038376 -0.00031225 -0.00000012 ATVX 1 Mu1.0006 Se1.027 0.17541421 0.00029501 -0.00025059 -0.00000007 ATVX 1 Mu1.0007 Se1.027 0.19312607 0.00024007 -0.00025403 -0.00000006 ATVX 1 Mu1.0008 Se1.027 0.24303768 0.00005551 0.00077045 0.00000004 ATVX 1 Mu1.0001 Se1.028 0.04233574 -0.00086305 0.00023433 -0.00000020 ATVX 1 Mu1.0002 Se1.028 0.07503539 0.00066793 -0.00030277 -0.00000020 ATVX 1 Mu1.0003 Se1.028 0.10907679 -0.00005579 0.00003158 0.00000000 ATVX 1 Mu1.0004 Se1.028 0.14662970 -0.00027465 0.00024449 -0.00000007 ATVX 1 Mu1.0005 Se1.028 0.16712586 -0.00007310 0.00006883 -0.00000001 ATVX 1 Mu1.0006 Se1.028 0.20367221 0.00040827 -0.00043276 -0.00000018 ATVX 1 Mu1.0007 Se1.028 0.22138408 -0.00018789 0.00021457 -0.00000004 ATVX 1 Mu1.0008 Se1.028 0.27129569 -0.00044695 -0.00024515 0.00000011 ATVX 1 Mu1.0001 Se1.029 0.05540249 0.00000383 -0.00000368 0.00000000 ATVX 1 Mu1.0002 Se1.029 0.08810214 -0.00018685 0.00011386 -0.00000002 ATVX 1 Mu1.0003 Se1.029 0.12214353 0.00002903 -0.00002219 0.00000000 ATVX 1 Mu1.0004 Se1.029 0.15969644 -0.00018095 0.00017046 -0.00000003 ATVX 1 Mu1.0005 Se1.029 0.18019260 -0.00012956 0.00013688 -0.00000002 ATVX 1 Mu1.0006 Se1.029 0.21673896 0.00006496 -0.00005782 0.00000000 ATVX 1 Mu1.0007 Se1.029 0.23445082 0.00018277 -0.00021302 -0.00000004 ATVX 1 Mu1.0008 Se1.029 0.28436244 0.00026910 -0.00038986 -0.00000010 ATVX 1 Mu1.0001 Se1.030 0.06043945 0.00048301 -0.00018774 -0.00000009 ATVX 1 Mu1.0002 Se1.030 0.09313910 -0.00024070 0.00012658 -0.00000003 ATVX 1 Mu1.0003 Se1.030 0.12718049 0.00006972 -0.00004426 0.00000000 ATVX 1 Mu1.0004 Se1.030 0.16473341 0.00021486 -0.00020038 -0.00000004 ATVX 1 Mu1.0005 Se1.030 0.18522956 -0.00026497 0.00026502 -0.00000007 ATVX 1 Mu1.0006 Se1.030 0.22177592 -0.00004162 0.00002459 0.00000000 ATVX 1 Mu1.0007 Se1.030 0.23948778 -0.00013079 0.00015661 -0.00000002 ATVX 1 Mu1.0008 Se1.030 0.28939940 0.00005457 -0.00093022 -0.00000005 ATVX 1 Mu1.0001 Se1.031 0.09478391 0.00041929 -0.00024771 -0.00000010 ATVX 1 Mu1.0002 Se1.031 0.12748355 -0.00067473 0.00054189 -0.00000037 ATVX 1 Mu1.0003 Se1.031 0.16152495 0.00005467 -0.00005112 0.00000000 ATVX 1 Mu1.0004 Se1.031 0.19907786 -0.00010277 0.00012722 -0.00000001 ATVX 1 Mu1.0005 Se1.031 0.21957402 0.00006866 -0.00004497 0.00000000 ATVX 1 Mu1.0006 Se1.031 0.25612038 0.00006359 -0.00003736 0.00000000 ATVX 1 Mu1.0007 Se1.031 0.27383224 0.00053495 -0.00067056 -0.00000036 ATVX 1 Mu1.0001 Se1.032 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In2.009 In2.007 0.29247738 -0.00003860 0.00003818 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.008 0.26898609 0.00014563 -0.00019521 -0.00000003 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.27937465 -0.00002144 0.00003397 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.008 0.29591799 -0.00013250 0.00018430 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.22929376 -0.00008540 0.00009833 -0.00000001 VJAIP 1 Mu1.0002 Se1.024 In2.009 In2.009 0.26205195 -0.00005108 0.00007402 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.23968232 -0.00015506 0.00021193 -0.00000003 VJAIP 1 Mu1.0002 Se1.025 In2.009 In2.009 0.27244051 -0.00032842 0.00045036 -0.00000015 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.25622566 0.00019378 -0.00025489 -0.00000005 VJAIP 1 Mu1.0002 Se1.026 In2.009 In2.009 0.28898386 0.00023407 -0.00033132 -0.00000008 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.26765187 -0.00007320 0.00008698 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.29590988 0.00009899 -0.00013839 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.29901183 -0.00017180 0.00020958 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.28095740 -0.00020072 0.00025672 -0.00000005 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.25931950 0.00068817 -0.00083208 -0.00000057 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.29207769 -0.00049870 0.00061386 -0.00000031 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.29546340 -0.00016195 0.00020928 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.27382550 0.00047681 -0.00061158 -0.00000029 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.28421406 -0.00010132 0.00014447 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.26229655 -0.00210640 0.00261655 -0.00000551 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.29248634 -0.00010486 0.00014203 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.28208882 -0.00000395 0.00000258 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.007 0.29247738 0.00006732 -0.00009412 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.26898609 0.00000702 -0.00000606 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.27937465 0.00005545 -0.00007667 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.29591799 -0.00003205 0.00004485 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.017 0.29901183 -0.00017511 0.00020010 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.28095740 -0.00034624 0.00042903 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.25931950 0.00101033 -0.00121555 -0.00000123 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.017 0.29207769 -0.00070416 0.00087440 -0.00000062 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.016 0.29546340 0.00015063 -0.00020106 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.27382550 -0.00053425 0.00067720 -0.00000036 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.28421406 0.00009680 -0.00013457 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9966 1.9964 1.9917 1.9915 1.9910 1.9897 1.9893 1.9886 1.9874 1.9873 1 FE1 1s 0.4094 -0.0855 0.0134 0.0009 -0.0150 0.0391 -0.0446 -0.0143 0.0152 0.0618 2 FE1 1s 0.7187 -0.1499 0.0266 0.0021 -0.0255 0.0706 -0.0814 -0.0265 0.0268 0.1208 3 FE1 1s 0.4827 -0.1038 0.0128 -0.0006 -0.0318 0.0715 -0.0741 -0.0233 0.0311 0.0872 4 FE1 1s 0.0397 0.0074 -0.0005 -0.0041 -0.0248 -0.0909 0.0148 0.0701 -0.0145 0.0167 5 FE1 1s -0.0106 -0.0469 -0.1272 0.0182 0.1143 0.0698 -0.0004 -0.1762 0.0303 -0.2937 6 FE1 1s -0.0010 0.0089 0.0137 0.0072 -0.0129 -0.0133 0.0000 0.0294 -0.0006 0.0532 7 FE1 2px 0.0005 -0.0001 -0.0004 0.0028 0.0068 -0.0155 0.0582 -0.0639 -0.0488 0.0323 8 FE1 2px 0.0034 -0.0006 -0.0026 0.0186 0.0441 -0.1011 0.3837 -0.4221 -0.3237 0.2146 9 FE1 2px -0.0014 0.0004 -0.0025 0.0092 0.0208 -0.0558 0.2064 -0.2311 -0.1688 0.1222 10 FE1 2px 0.0026 0.0003 -0.0056 0.0098 0.0048 -0.0258 0.0106 -0.0135 0.0141 0.0051 11 FE1 2px 0.0144 -0.0037 0.0079 -0.0129 0.0364 -0.0249 0.0351 -0.0112 -0.0286 -0.0633 12 FE1 2pz 0.0001 -0.0008 0.0210 0.0064 0.0979 -0.0038 -0.0013 0.0229 0.0093 0.0082 13 FE1 2pz 0.0008 -0.0048 0.1385 0.0423 0.6470 -0.0252 -0.0086 0.1521 0.0623 0.0552 14 FE1 2pz -0.0031 -0.0015 0.0779 0.0236 0.3467 -0.0080 -0.0159 0.0858 0.0408 0.0527 15 FE1 2pz 0.0162 -0.0208 -0.0143 -0.0042 0.0941 0.0234 0.0573 -0.0819 -0.0376 -0.1996 16 FE1 2pz 0.0191 -0.0028 0.0122 -0.0084 0.0253 -0.0265 0.0382 0.0004 -0.0324 -0.0600 17 FE1 3d0 0.0089 0.0155 -0.1414 -0.0553 0.0527 -0.6604 -0.4367 -0.1897 -0.0169 0.0309 18 FE1 3d0 0.0071 0.0067 -0.0538 -0.0202 0.0195 -0.2539 -0.1642 -0.0650 -0.0068 0.0227 19 FE1 3d0 -0.0045 0.0307 0.0560 0.0066 -0.0613 -0.0617 -0.0234 0.1044 -0.0029 0.1965 20 FE1 3d1+ 0.0018 -0.0005 0.0011 -0.0024 0.0005 0.0015 -0.0008 0.0033 -0.0173 -0.0141 21 FE1 3d1+ 0.0036 -0.0009 0.0021 -0.0022 0.0057 -0.0014 0.0040 0.0015 -0.0171 -0.0168 22 FE1 3d1+ 0.0111 -0.0022 0.0055 -0.0166 0.0312 -0.0144 0.0273 -0.0101 -0.0243 -0.0611 23 FE1 3d2+ -0.0018 0.0002 0.0010 -0.0001 -0.0053 0.0080 0.0019 0.0026 0.0143 0.0095 24 FE1 3d2+ -0.0027 0.0002 -0.0010 0.0007 -0.0079 0.0060 -0.0047 0.0021 0.0124 0.0138 25 FE1 3d2+ -0.0051 0.0021 0.0055 -0.0265 -0.0130 0.0049 -0.0103 -0.0012 -0.0006 0.0138 26 FE1 4f0 0.0000 0.0000 0.0007 0.0002 0.0018 0.0004 0.0007 0.0007 0.0000 -0.0002 27 FE1 4f1+ -0.0002 0.0000 0.0002 0.0002 -0.0011 0.0023 -0.0008 0.0026 0.0022 -0.0010 28 FE1 4f2+ 0.0002 0.0000 0.0001 -0.0001 0.0001 0.0002 -0.0005 0.0003 -0.0005 -0.0001 29 FE1 4f3+ 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0002 0.0003 0.0001 -0.0001 -0.0001 30 FE2 1s 0.0811 0.4073 -0.0198 -0.0085 0.0261 0.0670 -0.0293 -0.0710 0.0117 -0.0593 31 FE2 1s 0.1427 0.7178 -0.0335 -0.0134 0.0482 0.1260 -0.0529 -0.1329 0.0211 -0.1116 32 FE2 1s 0.0928 0.4726 -0.0403 -0.0195 0.0386 0.0998 -0.0525 -0.1135 0.0212 -0.1018 33 FE2 1s 0.0107 0.0245 -0.0444 -0.0068 0.0126 -0.0305 0.0295 -0.0041 -0.0059 -0.0869 34 FE2 1s 0.0027 0.0438 0.1490 -0.0119 -0.1149 -0.0679 0.0166 0.1933 -0.0343 0.3217 35 FE2 1s 0.0057 -0.0046 -0.0052 -0.0042 0.0171 0.0021 0.0108 -0.0185 -0.0077 -0.0483 36 FE2 2px 0.0001 0.0001 -0.0308 0.0949 0.0012 0.0056 -0.0127 0.0042 -0.0235 -0.0033 37 FE2 2px 0.0005 0.0009 -0.2038 0.6276 0.0083 0.0376 -0.0848 0.0279 -0.1576 -0.0223 38 FE2 2px -0.0001 -0.0003 -0.1067 0.3300 0.0033 0.0186 -0.0441 0.0137 -0.0801 -0.0111 39 FE2 2px 0.0023 -0.0029 -0.0203 0.0338 0.0083 0.0018 0.0102 -0.0073 0.0163 -0.0269 40 FE2 2px -0.0021 0.0015 -0.0210 0.0720 -0.0070 0.0067 -0.0065 0.0091 0.0231 0.0268 41 FE2 2pz 0.0005 -0.0015 -0.0896 -0.0300 0.0227 0.0180 0.0098 0.0196 -0.0044 0.0376 42 FE2 2pz 0.0030 -0.0101 -0.5918 -0.1983 0.1505 0.1203 0.0654 0.1316 -0.0294 0.2523 43 FE2 2pz 0.0030 0.0013 -0.3095 -0.1037 0.0735 0.0480 0.0401 0.0924 -0.0200 0.1628 44 FE2 2pz 0.0018 -0.0347 -0.0920 -0.0306 0.0590 0.0552 -0.0034 -0.1383 0.0131 -0.2494 45 FE2 2pz -0.0002 -0.0219 -0.0273 -0.0198 0.0196 0.0417 -0.0138 -0.0667 0.0082 -0.1026 46 FE2 3d0 0.0095 -0.0010 -0.0122 -0.0062 -0.0414 -0.0731 -0.0229 -0.0023 -0.0037 -0.0187 47 FE2 3d0 0.0044 0.0003 -0.0060 -0.0023 -0.0151 -0.0243 -0.0029 -0.0037 -0.0034 -0.0179 48 FE2 3d0 0.0071 -0.0313 -0.0497 -0.0019 0.0596 0.0200 0.0090 -0.0923 -0.0017 -0.1745 49 FE2 3d1+ -0.0006 -0.0001 0.0051 -0.0165 -0.0016 -0.0044 0.0099 -0.0068 0.0138 0.0036 50 FE2 3d1+ 0.0002 0.0001 0.0061 -0.0183 -0.0004 -0.0032 0.0077 -0.0044 0.0059 -0.0034 51 FE2 3d1+ 0.0040 -0.0030 0.0112 -0.0567 0.0141 -0.0018 0.0120 -0.0128 -0.0245 -0.0496 52 FE2 3d2+ 0.0011 -0.0013 -0.0002 0.0028 -0.0003 -0.0011 -0.0036 0.0026 -0.0048 -0.0172 53 FE2 3d2+ 0.0007 -0.0010 0.0020 -0.0111 0.0012 -0.0016 0.0004 -0.0023 -0.0027 -0.0135 54 FE2 3d2+ -0.0048 0.0034 0.0086 -0.0128 -0.0168 0.0045 -0.0086 0.0116 0.0010 0.0305 55 FE2 4f0 0.0001 -0.0001 -0.0068 -0.0021 0.0015 0.0005 0.0000 0.0011 -0.0005 0.0029 56 FE2 4f1+ 0.0000 0.0000 0.0013 -0.0034 -0.0001 -0.0004 0.0009 -0.0001 0.0013 0.0005 57 FE2 4f2+ 0.0000 -0.0001 0.0032 -0.0095 -0.0002 -0.0009 0.0017 -0.0001 0.0029 0.0009 58 FE2 4f3+ 0.0000 0.0002 0.0074 0.0018 -0.0018 -0.0015 -0.0005 -0.0015 0.0006 -0.0032 59 H1 1s -0.0004 0.0005 -0.0060 0.0063 -0.0047 -0.0397 0.0495 0.0128 0.0803 -0.0176 60 H1 1s 0.0045 0.0006 0.0081 0.0221 0.0142 -0.0177 0.0225 0.0104 0.0033 -0.0049 61 H23 1s -0.0018 -0.0010 0.0033 0.0003 -0.0001 -0.0345 0.0150 0.0672 -0.0916 -0.0560 62 H23 1s -0.0011 0.0047 0.0222 -0.0095 -0.0008 -0.0167 0.0029 0.0086 -0.0055 0.0338 63 O1 1s -0.0198 -0.0133 0.0774 -0.0532 0.0420 0.1564 -0.2291 -0.0431 -0.2916 0.0702 64 O1 1s 0.0257 0.0140 -0.0892 0.0792 -0.0434 -0.1778 0.2902 0.0548 0.3443 -0.0913 65 O1 2px -0.0107 -0.0063 0.0261 -0.0088 0.0113 0.0014 0.0034 0.0081 0.0352 -0.0053 66 O1 2px -0.0116 -0.0071 0.0168 -0.0190 0.0072 0.0047 -0.0244 -0.0046 0.0196 -0.0024 67 O1 2px -0.0054 -0.0005 -0.0054 -0.0327 -0.0170 -0.0015 -0.0192 -0.0031 0.0183 0.0028 68 O1 2pz 0.0099 -0.0132 0.0183 -0.0270 -0.0086 0.0007 0.0323 -0.0238 -0.0089 -0.0174 69 O1 2pz 0.0090 -0.0101 0.0137 -0.0273 -0.0023 -0.0019 0.0303 -0.0231 -0.0120 -0.0254 70 O1 2pz -0.0146 0.0389 0.0661 0.0436 -0.1033 -0.0296 -0.0268 0.1380 0.0199 0.2869 71 O1 3d0 0.0002 0.0000 0.0008 0.0005 0.0007 0.0025 -0.0018 -0.0007 -0.0045 0.0011 72 O1 3d1+ -0.0006 0.0007 -0.0006 0.0015 0.0000 -0.0003 -0.0019 0.0022 0.0010 0.0033 73 O1 3d2+ 0.0007 0.0005 -0.0032 0.0017 -0.0017 -0.0068 0.0081 0.0014 0.0112 -0.0027 74 O23 1s -0.0302 -0.0223 0.0686 0.0792 0.0757 0.1193 -0.0814 -0.3398 0.3535 0.2595 75 O23 1s 0.0268 0.0220 -0.0640 -0.1003 -0.0928 -0.1056 0.0925 0.3870 -0.4017 -0.2829 76 O23 2px 0.0125 0.0084 -0.0294 -0.0129 -0.0142 -0.0077 0.0007 -0.0041 0.0275 0.0014 77 O23 2px 0.0093 0.0083 -0.0136 -0.0149 -0.0154 -0.0021 0.0076 0.0116 0.0063 0.0069 78 O23 2px -0.0145 0.0066 0.0295 -0.0608 -0.0306 0.0291 -0.0203 0.0045 0.0132 0.0649 79 O23 2py 0.0196 0.0136 -0.0426 -0.0411 -0.0367 -0.0047 -0.0143 -0.0009 0.0425 0.0100 80 O23 2py 0.0171 0.0132 -0.0239 -0.0346 -0.0294 -0.0039 0.0049 0.0223 0.0111 0.0022 81 O23 2py 0.0014 -0.0009 0.0130 0.0132 0.0165 0.0112 0.0200 -0.0124 0.0154 0.0111 82 O23 2pz 0.0187 -0.0307 0.0135 0.0498 -0.0475 0.0382 -0.0181 0.0255 0.0108 -0.0657 83 O23 2pz 0.0115 -0.0206 0.0033 0.0416 -0.0362 0.0281 -0.0210 0.0159 0.0150 -0.0426 84 O23 2pz -0.0092 0.0754 0.1636 -0.0250 -0.1465 -0.1031 -0.0088 0.2476 -0.0288 0.4412 85 O23 3d2- 0.0010 0.0007 -0.0033 -0.0020 -0.0027 -0.0072 0.0015 0.0105 -0.0128 -0.0086 86 O23 3d1- 0.0005 -0.0012 -0.0005 0.0020 -0.0013 0.0019 -0.0004 -0.0008 0.0005 -0.0041 87 O23 3d0 0.0004 0.0004 0.0017 -0.0003 0.0003 0.0039 0.0012 -0.0014 0.0043 0.0030 88 O23 3d1+ 0.0004 -0.0008 0.0002 -0.0003 -0.0004 0.0009 0.0005 -0.0013 -0.0003 -0.0032 89 O23 3d2+ -0.0006 -0.0004 0.0015 0.0028 0.0018 0.0041 0.0001 -0.0076 0.0085 0.0060 90 N12 1s 0.0160 -0.0029 0.0032 0.0022 0.0351 -0.0242 0.0362 -0.0062 -0.0237 -0.0594 91 N12 2px -0.0350 0.0069 -0.0056 -0.0054 -0.0843 0.0595 -0.0840 0.0174 0.0565 0.1475 92 N12 2px -0.0401 0.0119 -0.0005 0.0004 -0.1023 0.0567 -0.1018 0.0358 0.0597 0.1904 93 N12 2py -0.0610 0.0120 -0.0099 -0.0092 -0.1470 0.1045 -0.1472 0.0314 0.0977 0.2564 94 N12 2py -0.0552 0.0183 0.0029 -0.0139 -0.1429 0.0694 -0.1387 0.0468 0.0817 0.2641 95 N12 2pz -0.0495 0.0101 -0.0104 -0.0086 -0.1180 0.0727 -0.1281 0.0219 0.0790 0.2094 96 N12 2pz -0.0590 0.0093 -0.0152 -0.0059 -0.1405 0.1050 -0.1378 0.0234 0.0970 0.2344 97 N3 1s 0.0010 -0.0002 0.0007 0.0005 0.0007 0.0017 0.0023 0.0017 0.0001 -0.0015 98 N3 2px 0.0018 -0.0004 0.0004 0.0001 0.0037 -0.0027 0.0033 0.0004 -0.0020 -0.0071 99 N3 2px -0.0072 -0.0027 -0.0081 -0.0027 -0.0093 0.0206 -0.0129 -0.0101 0.0103 0.0026 100 N3 2pz -0.0010 0.0007 -0.0028 -0.0009 -0.0002 -0.0109 -0.0100 -0.0046 0.0008 0.0053 101 N3 2pz -0.0039 -0.0004 -0.0038 -0.0051 -0.0024 0.0016 -0.0073 -0.0096 0.0024 0.0007 102 N45 1s 0.0038 0.0174 0.0244 0.0335 -0.0146 -0.0305 0.0173 0.0536 -0.0055 0.0749 103 N45 2px -0.0083 -0.0381 -0.0582 -0.0792 0.0353 0.0729 -0.0417 -0.1304 0.0122 -0.1854 104 N45 2px -0.0051 -0.0398 -0.0431 -0.1202 0.0432 0.0641 -0.0331 -0.1304 -0.0102 -0.2021 105 N45 2py -0.0141 -0.0654 -0.0980 -0.1410 0.0604 0.1246 -0.0710 -0.2238 0.0192 -0.3175 106 N45 2py -0.0113 -0.0603 -0.0883 -0.1225 0.0567 0.1031 -0.0601 -0.1974 0.0141 -0.2852 107 N45 2pz 0.0114 0.0539 0.0793 0.1170 -0.0487 -0.1012 0.0585 0.1834 -0.0149 0.2606 108 N45 2pz 0.0149 0.0638 0.1075 0.1380 -0.0624 -0.1303 0.0689 0.2264 -0.0227 0.3286 109 N6 1s 0.0020 0.0082 0.0229 -0.0175 -0.0067 -0.0161 0.0101 0.0237 -0.0123 0.0292 110 N6 2px 0.0084 0.0357 0.1088 -0.0858 -0.0328 -0.0752 0.0470 0.1150 -0.0617 0.1429 111 N6 2px 0.0060 0.0340 0.1094 -0.1068 -0.0347 -0.0641 0.0396 0.1055 -0.0635 0.1338 112 N6 2pz 0.0059 0.0253 0.0774 -0.0633 -0.0227 -0.0527 0.0333 0.0811 -0.0445 0.1003 113 N6 2pz 0.0084 0.0289 0.0919 -0.0693 -0.0247 -0.0655 0.0411 0.0961 -0.0546 0.1154 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9862 1.9860 1.9820 1.9782 1.9780 1.9769 1.9706 1.9699 0.9984 0.9981 1 FE1 1s -0.0057 -0.0534 0.0276 -0.0180 0.0020 0.0389 -0.0240 0.0187 -0.0023 0.0376 2 FE1 1s -0.0112 -0.0965 0.0545 -0.0348 0.0061 0.0784 -0.0486 0.0367 -0.0058 0.0810 3 FE1 1s -0.0076 -0.1106 0.0418 -0.0330 -0.0077 0.0583 -0.0402 0.0384 -0.0022 0.0842 4 FE1 1s -0.0253 -0.0119 -0.0587 0.0675 0.0730 -0.0845 0.0735 -0.1243 0.0179 -0.2620 5 FE1 1s 0.1920 0.0466 0.1914 -0.0800 -0.0309 -0.0145 -0.0342 0.2205 -0.0337 -0.2658 6 FE1 1s 0.0044 -0.0017 0.0039 0.0107 0.0134 -0.0102 0.0024 -0.0074 0.0023 -0.0779 7 FE1 2px 0.0041 -0.0285 -0.0042 0.0100 0.0004 -0.0073 -0.0109 0.0091 -0.0010 -0.0066 8 FE1 2px 0.0274 -0.1904 -0.0286 0.0684 0.0026 -0.0496 -0.0751 0.0630 -0.0069 -0.0474 9 FE1 2px 0.0082 -0.1119 -0.0142 0.0335 0.0013 -0.0265 -0.0353 0.0266 0.0021 -0.0271 10 FE1 2px 0.0382 0.0071 0.0066 -0.0238 -0.0091 0.0226 0.0424 -0.0822 0.0235 0.1080 11 FE1 2px -0.0390 0.1050 0.0012 -0.0091 -0.0068 0.0181 0.0055 0.0120 -0.0228 0.3320 12 FE1 2pz -0.0023 -0.0337 -0.0124 0.0034 -0.0050 -0.0120 0.0070 -0.0031 -0.0007 -0.0010 13 FE1 2pz -0.0151 -0.2265 -0.0844 0.0230 -0.0340 -0.0819 0.0483 -0.0217 -0.0050 -0.0072 14 FE1 2pz -0.0104 -0.1469 -0.0439 0.0171 -0.0125 -0.0445 0.0264 -0.0180 0.0011 -0.0155 15 FE1 2pz 0.0262 0.1797 0.0280 -0.0572 -0.0663 0.0547 -0.0527 0.1011 0.0110 0.1646 16 FE1 2pz -0.0294 0.1007 -0.0392 -0.0028 -0.0129 0.0184 -0.0026 -0.0178 0.0157 -0.0362 17 FE1 3d0 0.0091 -0.0121 0.0786 0.0731 0.0980 -0.0086 -0.0128 -0.0560 -0.0070 -0.0029 18 FE1 3d0 0.0042 -0.0028 0.0313 0.0290 0.0399 -0.0067 -0.0017 -0.0225 -0.0030 0.0016 19 FE1 3d0 -0.0492 -0.0505 -0.0495 0.0498 0.0554 -0.0024 0.0141 -0.0767 -0.0086 -0.0041 20 FE1 3d1+ 0.0041 0.0206 -0.0031 0.0187 -0.0067 -0.0131 -0.0503 0.0287 -0.4834 -0.1477 21 FE1 3d1+ 0.0024 0.0267 -0.0022 0.0113 -0.0026 -0.0048 -0.0286 0.0236 -0.1742 -0.0361 22 FE1 3d1+ -0.0628 0.0816 0.0077 -0.0017 -0.0054 0.0016 -0.0172 0.0548 -0.0244 0.0364 23 FE1 3d2+ -0.0062 -0.0153 0.0018 -0.0113 -0.0060 0.0127 0.0294 -0.0401 -0.7098 0.0582 24 FE1 3d2+ -0.0006 -0.0232 -0.0015 -0.0032 -0.0039 0.0043 0.0146 -0.0286 -0.2350 -0.0006 25 FE1 3d2+ -0.0923 -0.0412 0.0028 0.0071 0.0052 0.0049 0.0221 -0.0062 -0.0038 -0.0217 26 FE1 4f0 0.0000 -0.0006 0.0001 0.0010 0.0007 -0.0009 0.0002 -0.0008 -0.0006 0.0009 27 FE1 4f1+ -0.0003 0.0009 0.0000 -0.0008 0.0004 0.0005 0.0016 0.0005 -0.0002 0.0002 28 FE1 4f2+ 0.0002 0.0000 -0.0001 0.0003 0.0001 -0.0006 -0.0011 0.0009 0.0015 0.0007 29 FE1 4f3+ 0.0000 -0.0006 -0.0004 0.0008 0.0006 -0.0008 0.0002 -0.0007 0.0017 0.0007 30 FE2 1s 0.0032 -0.0173 -0.0083 0.0149 0.0408 0.0185 -0.0157 -0.0241 -0.0006 0.0187 31 FE2 1s 0.0063 -0.0276 -0.0168 0.0294 0.0820 0.0385 -0.0323 -0.0480 -0.0011 0.0404 32 FE2 1s 0.0037 -0.0506 -0.0084 0.0252 0.0614 0.0190 -0.0240 -0.0468 -0.0020 0.0408 33 FE2 1s 0.0287 0.0014 0.0264 -0.0891 -0.1093 0.0232 0.0161 0.1462 0.0265 -0.2259 34 FE2 1s -0.1982 -0.0160 -0.1952 0.0948 0.0512 0.0478 0.0183 -0.2320 0.0587 -0.2642 35 FE2 1s -0.0038 0.0315 0.0003 -0.0103 -0.0152 0.0063 -0.0024 0.0108 0.0090 -0.0870 36 FE2 2px -0.0393 0.0008 0.0012 -0.0028 -0.0066 -0.0011 -0.0069 -0.0114 0.0005 -0.0022 37 FE2 2px -0.2645 0.0056 0.0083 -0.0184 -0.0458 -0.0069 -0.0474 -0.0792 0.0034 -0.0160 38 FE2 2px -0.1649 0.0020 0.0017 -0.0081 -0.0185 -0.0061 -0.0221 -0.0311 0.0025 -0.0047 39 FE2 2px 0.0537 0.0082 -0.0011 -0.0150 0.0227 -0.0157 0.0104 0.0876 -0.0176 0.0122 40 FE2 2px 0.2394 -0.0190 -0.0058 -0.0215 -0.0010 -0.0049 -0.0002 -0.0214 -0.0076 0.0521 41 FE2 2pz -0.0014 0.0203 -0.0030 0.0048 0.0141 0.0085 -0.0054 -0.0049 -0.0001 0.0030 42 FE2 2pz -0.0091 0.1365 -0.0198 0.0325 0.0967 0.0576 -0.0376 -0.0344 -0.0006 0.0215 43 FE2 2pz -0.0051 0.0805 -0.0148 0.0215 0.0531 0.0274 -0.0176 -0.0218 -0.0007 0.0219 44 FE2 2pz 0.0109 -0.0136 -0.0090 -0.0689 -0.0983 0.0521 0.0045 0.1060 0.0183 -0.1382 45 FE2 2pz -0.0256 -0.0318 -0.0166 -0.0087 -0.0221 0.0168 0.0008 -0.0124 0.0204 -0.1556 46 FE2 3d0 -0.0074 -0.0143 -0.7603 -0.2505 -0.0909 0.2337 -0.0720 0.0782 0.0002 0.0057 47 FE2 3d0 -0.0026 0.0020 -0.2758 -0.0961 -0.0420 0.0881 -0.0246 0.0350 0.0011 0.0012 48 FE2 3d0 0.0720 0.0590 -0.0134 -0.0368 -0.0226 0.0435 -0.0156 0.0441 0.0001 -0.0343 49 FE2 3d1+ -0.0852 -0.0041 0.0021 -0.3313 0.2729 -0.2399 -0.0244 0.1081 -0.0180 0.0007 50 FE2 3d1+ -0.0865 0.0012 -0.0008 -0.1106 0.1078 -0.0871 0.0013 0.0655 -0.0072 0.0097 51 FE2 3d1+ -0.1960 0.0270 0.0015 -0.0059 0.0118 -0.0058 0.0026 0.0633 -0.0092 0.0547 52 FE2 3d2+ -0.0037 0.0047 -0.0311 0.4727 -0.3276 0.3415 0.1086 -0.0133 0.0133 0.0540 53 FE2 3d2+ -0.0451 0.0034 -0.0138 0.1741 -0.1140 0.1234 0.0439 0.0142 0.0021 0.0245 54 FE2 3d2+ -0.0652 -0.0340 -0.0046 0.0291 0.0094 0.0090 0.0205 0.0137 -0.0018 -0.0161 55 FE2 4f0 -0.0012 0.0017 -0.0024 0.0004 0.0018 0.0005 -0.0003 -0.0009 0.0000 -0.0005 56 FE2 4f1+ 0.0018 0.0001 0.0011 -0.0004 0.0011 -0.0002 0.0017 0.0003 0.0003 0.0002 57 FE2 4f2+ 0.0043 0.0002 -0.0002 0.0020 0.0002 0.0011 0.0017 0.0018 -0.0002 -0.0003 58 FE2 4f3+ 0.0003 -0.0019 0.0007 -0.0016 -0.0013 -0.0008 0.0002 0.0012 0.0000 0.0002 59 H1 1s -0.0249 -0.0224 0.0114 0.0162 0.0200 0.0338 -0.2228 -0.0306 0.0098 -0.0119 60 H1 1s 0.0661 0.0573 0.0038 -0.0040 0.0073 0.0136 -0.0931 -0.0133 -0.0013 0.0580 61 H23 1s 0.0263 -0.0651 0.0375 -0.0311 0.1742 0.2292 0.0504 0.0134 -0.0024 -0.1276 62 H23 1s -0.0653 0.0303 0.0019 0.0083 0.0179 0.0293 0.0076 0.0050 0.0096 -0.2247 63 O1 1s 0.0538 0.1004 -0.0185 -0.0073 -0.0128 -0.0208 -0.0503 -0.0111 0.0045 -0.0119 64 O1 1s -0.0019 -0.0923 0.0367 0.0150 0.0035 0.0200 0.0866 0.0102 -0.0179 0.0508 65 O1 2px -0.0198 0.0008 0.0251 0.0374 0.0346 0.0659 -0.4747 -0.0728 0.0136 -0.0018 66 O1 2px -0.0429 -0.0234 0.0056 0.0283 0.0299 0.0542 -0.3913 -0.0623 0.0172 -0.0297 67 O1 2px -0.0952 -0.0676 -0.0093 0.0164 0.0024 -0.0030 -0.0625 -0.0068 0.0158 -0.1581 68 O1 2pz -0.0313 0.0067 -0.0467 -0.0268 0.0492 -0.0153 0.0878 -0.5579 0.0225 -0.0002 69 O1 2pz -0.0484 0.0152 -0.0313 -0.0223 0.0393 -0.0127 0.0709 -0.4460 0.0162 0.0046 70 O1 2pz 0.0515 -0.1115 -0.0641 0.0441 0.0550 -0.0218 0.0253 -0.1869 0.0063 -0.0385 71 O1 3d0 0.0019 0.0018 0.0002 0.0003 -0.0013 -0.0007 0.0111 0.0011 -0.0017 0.0016 72 O1 3d1+ 0.0022 -0.0018 0.0008 -0.0001 -0.0001 -0.0002 0.0004 -0.0001 0.0001 -0.0009 73 O1 3d2+ -0.0021 -0.0034 0.0003 0.0010 0.0009 0.0022 -0.0141 -0.0014 0.0005 -0.0001 74 O23 1s -0.0636 0.2803 -0.0334 0.0094 0.0257 0.0388 0.0562 0.0101 0.0087 -0.2231 75 O23 1s 0.0167 -0.3379 0.0580 -0.0105 -0.0328 -0.0874 -0.0854 -0.0138 -0.0132 0.6836 76 O23 2px 0.0103 0.0221 -0.0400 -0.0326 -0.2037 -0.2977 -0.0631 -0.0084 0.0001 0.0692 77 O23 2px -0.0199 0.0178 -0.0238 -0.0136 -0.1595 -0.2349 -0.0570 -0.0063 -0.0019 0.0108 78 O23 2px -0.2325 -0.0620 0.0170 0.0449 -0.0119 -0.0385 -0.0088 0.0188 -0.0177 0.2465 79 O23 2py -0.0375 0.0193 -0.0954 0.0979 -0.4080 -0.4844 -0.1224 -0.0385 0.0282 -0.1508 80 O23 2py -0.0418 0.0266 -0.0556 0.0746 -0.3190 -0.3933 -0.1065 -0.0255 0.0353 -0.1330 81 O23 2py 0.0200 0.0780 0.0128 0.0039 -0.0434 -0.0512 -0.0340 0.0011 -0.0293 0.4401 82 O23 2pz 0.0519 -0.0002 -0.2891 0.5640 0.5211 -0.3003 0.0146 0.0562 -0.0205 0.0889 83 O23 2pz 0.0632 -0.0105 -0.2072 0.4255 0.3878 -0.2290 0.0107 0.0421 -0.0113 0.0916 84 O23 2pz -0.2661 -0.0694 -0.1207 0.1272 0.0934 -0.0173 0.0286 -0.1563 0.0208 -0.0245 85 O23 3d2- 0.0028 -0.0100 0.0009 -0.0052 0.0117 0.0138 0.0047 0.0014 0.0014 -0.0025 86 O23 3d1- 0.0031 0.0002 -0.0014 -0.0020 0.0019 -0.0001 0.0000 -0.0006 -0.0013 -0.0028 87 O23 3d0 -0.0022 0.0043 0.0013 0.0010 -0.0086 -0.0142 -0.0040 -0.0010 0.0025 -0.0022 88 O23 3d1+ -0.0002 0.0008 -0.0010 0.0024 -0.0013 0.0027 0.0008 -0.0008 0.0031 0.0011 89 O23 3d2+ -0.0014 0.0065 -0.0003 -0.0016 -0.0029 -0.0102 0.0002 0.0006 0.0039 0.0048 90 N12 1s 0.0079 0.0996 0.0037 -0.0064 -0.0038 0.0057 -0.0059 0.0134 -0.0042 0.0268 91 N12 2px -0.0219 -0.2429 -0.0115 0.0155 0.0091 -0.0140 0.0165 -0.0366 -0.0029 -0.0198 92 N12 2px -0.0047 -0.2734 -0.0246 0.0296 0.0174 -0.0217 0.0091 -0.0400 0.0186 -0.0610 93 N12 2py -0.0373 -0.4237 -0.0206 0.0297 0.0171 -0.0261 0.0258 -0.0539 0.0227 -0.0924 94 N12 2py -0.0654 -0.3846 -0.0319 0.0375 0.0253 -0.0215 0.0307 -0.0690 0.0087 -0.0848 95 N12 2pz -0.0306 -0.3443 -0.0141 0.0247 0.0151 -0.0199 0.0192 -0.0429 0.0080 -0.0662 96 N12 2pz -0.0194 -0.4058 -0.0169 0.0268 0.0134 -0.0341 0.0308 -0.0667 0.0236 -0.0940 97 N3 1s 0.0003 0.0027 -0.0011 0.0008 0.0003 -0.0011 0.0010 -0.0009 0.0006 -0.0122 98 N3 2px 0.0003 0.0103 -0.0008 0.0034 0.0024 -0.0029 0.0017 -0.0019 0.0108 -0.0735 99 N3 2px -0.0002 -0.0413 0.0063 0.0033 -0.0009 -0.0068 0.0010 0.0018 0.0081 -0.0789 100 N3 2pz 0.0010 -0.0053 0.0041 -0.0061 -0.0027 0.0060 -0.0040 0.0028 -0.0106 0.1522 101 N3 2pz -0.0132 -0.0135 0.0046 -0.0070 -0.0076 0.0036 -0.0025 0.0084 -0.0111 0.0923 102 N45 1s 0.0700 0.0341 -0.0042 0.0017 0.0063 -0.0019 -0.0033 -0.0162 -0.0006 0.0098 103 N45 2px -0.1724 -0.0821 0.0127 0.0042 -0.0217 0.0094 0.0104 0.0430 0.0004 -0.0076 104 N45 2px -0.2957 -0.0523 0.0123 -0.0077 -0.0121 0.0037 0.0033 0.0445 -0.0002 0.0028 105 N45 2py -0.3102 -0.1405 0.0232 -0.0124 -0.0244 0.0032 0.0146 0.0678 0.0020 -0.0336 106 N45 2py -0.2658 -0.1112 0.0133 -0.0006 -0.0247 0.0155 0.0149 0.0688 0.0009 -0.0499 107 N45 2pz 0.2591 0.1146 -0.0036 0.0056 0.0252 -0.0130 -0.0117 -0.0545 -0.0012 0.0140 108 N45 2pz 0.3055 0.1505 -0.0523 0.0244 0.0460 0.0088 -0.0156 -0.1025 -0.0003 0.0235 109 N6 1s -0.0760 0.0196 -0.0030 0.0106 0.0078 0.0010 0.0032 0.0047 -0.0004 0.0122 110 N6 2px -0.3807 0.0918 -0.0175 0.0499 0.0404 0.0047 0.0142 0.0211 -0.0010 0.0428 111 N6 2px -0.4456 0.0716 -0.0122 0.0605 0.0367 0.0052 0.0159 0.0183 -0.0003 0.0367 112 N6 2pz -0.2773 0.0647 -0.0047 0.0417 0.0252 0.0043 0.0121 0.0140 0.0007 0.0130 113 N6 2pz -0.3103 0.0865 -0.0227 0.0423 0.0393 0.0075 0.0066 0.0112 0.0006 0.0205 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.9981 0.9981 0.9981 0.0219 0.0209 0.0186 0.0172 0.0159 0.0150 0.0128 1 FE1 1s -0.0096 -0.0042 0.0070 0.0484 0.0896 0.0079 0.0293 -0.0639 -0.0153 -0.0098 2 FE1 1s -0.0205 -0.0025 0.0204 0.1334 0.2446 0.0192 0.0889 -0.1886 -0.0420 -0.0220 3 FE1 1s -0.0214 -0.0230 0.0028 0.0269 0.0529 0.0089 -0.0151 0.0078 -0.0129 -0.0308 4 FE1 1s 0.0715 -0.0954 -0.0999 -0.3364 -0.5438 -0.0371 -0.1114 0.2911 0.1932 0.1526 5 FE1 1s 0.0059 -0.0072 -0.0374 0.9203 0.4894 -0.0355 0.6761 -0.0277 0.1696 -0.2108 6 FE1 1s 0.0080 -0.0839 -0.0687 0.0233 0.0301 0.0145 0.0304 0.0227 0.0236 -0.0119 7 FE1 2px 0.0010 0.0050 -0.0020 0.0078 0.0060 -0.0040 -0.0051 0.0098 -0.0095 -0.0190 8 FE1 2px 0.0072 0.0358 -0.0149 0.0632 0.0489 -0.0334 -0.0420 0.0819 -0.0794 -0.1630 9 FE1 2px 0.0085 0.0285 0.0192 -0.0127 -0.0077 0.0044 0.0129 -0.0208 0.0354 0.0622 10 FE1 2px -0.0315 -0.0327 0.0377 -0.1781 -0.1340 0.0829 0.0794 -0.1486 0.0755 0.3621 11 FE1 2px -0.0860 -0.0369 -0.0042 -0.0045 -0.0377 -0.0251 -0.0318 -0.0193 -0.0494 0.0325 12 FE1 2pz -0.0003 -0.0045 0.0007 -0.0010 -0.0157 -0.0097 -0.0024 0.0014 -0.0017 -0.0034 13 FE1 2pz -0.0020 -0.0320 0.0054 -0.0084 -0.1285 -0.0796 -0.0202 0.0130 -0.0141 -0.0290 14 FE1 2pz 0.0004 -0.0394 -0.0246 -0.0081 0.0215 0.0337 0.0119 0.0127 0.0123 0.0245 15 FE1 2pz -0.0211 0.2183 0.0901 0.0724 0.2085 0.0531 -0.0348 -0.0382 -0.0516 -0.0174 16 FE1 2pz 0.0363 0.1442 0.0815 -0.1711 -0.0865 -0.0268 -0.1531 -0.0344 -0.0483 0.0272 17 FE1 3d0 0.0060 0.0278 0.0185 -0.0902 0.1301 0.3201 -0.0294 0.2411 0.0336 -0.0161 18 FE1 3d0 0.0006 -0.0017 -0.0012 0.0937 -0.1269 -0.3691 0.0462 -0.3191 -0.0361 0.0397 19 FE1 3d0 0.0103 -0.0373 0.0214 -0.1379 -0.1049 -0.0572 -0.1016 -0.0706 -0.0404 0.0316 20 FE1 3d1+ -0.0723 -0.3682 0.6097 -0.0021 0.0043 -0.0017 -0.0096 0.0052 0.1054 -0.0011 21 FE1 3d1+ -0.0329 -0.1492 0.1747 -0.0013 -0.0101 0.0167 0.0074 -0.0248 -0.0973 0.0001 22 FE1 3d1+ -0.0147 -0.1560 -0.1971 0.0952 0.0626 -0.0495 -0.0143 0.0728 -0.0418 -0.1217 23 FE1 3d2+ 0.1113 0.2460 -0.4300 0.0356 0.0039 0.0053 -0.0280 0.0034 0.0453 -0.0885 24 FE1 3d2+ 0.0366 0.1027 -0.1115 -0.0220 0.0026 -0.0102 0.0183 0.0070 -0.0456 0.0809 25 FE1 3d2+ 0.0259 -0.0032 0.0489 -0.0248 -0.0263 0.0202 0.0212 -0.0218 -0.0026 0.0873 26 FE1 4f0 -0.0005 -0.0012 0.0008 -0.0022 0.0087 0.0087 -0.0001 0.0019 0.0010 0.0034 27 FE1 4f1+ 0.0002 0.0001 -0.0002 0.0038 0.0002 0.0000 -0.0034 0.0013 0.0048 -0.0071 28 FE1 4f2+ 0.0015 0.0014 -0.0011 0.0000 -0.0003 0.0009 -0.0003 -0.0012 0.0024 -0.0012 29 FE1 4f3+ -0.0004 -0.0009 0.0012 -0.0016 0.0013 0.0014 -0.0014 -0.0002 0.0003 0.0011 30 FE2 1s -0.0035 0.0054 0.0064 -0.0742 0.0438 0.0528 -0.0850 -0.0174 -0.0198 -0.0286 31 FE2 1s -0.0073 0.0150 0.0155 -0.2069 0.1174 0.1472 -0.2512 -0.0509 -0.0603 -0.0921 32 FE2 1s -0.0087 -0.0006 0.0080 -0.0357 0.0327 0.0220 0.0124 -0.0008 0.0070 0.0253 33 FE2 1s 0.0531 -0.0332 -0.0872 0.5102 -0.2148 -0.3123 0.4177 0.0986 0.1596 0.0936 34 FE2 1s 0.1008 -0.1306 -0.1176 -0.9622 -0.3021 0.1288 -0.7221 0.0311 -0.2336 0.1293 35 FE2 1s 0.0287 0.0319 0.0010 -0.0102 0.0087 0.0013 -0.0005 0.0021 0.0044 0.0108 36 FE2 2px -0.0008 -0.0004 -0.0009 -0.0106 0.0009 -0.0010 0.0104 -0.0018 -0.0059 0.0177 37 FE2 2px -0.0054 -0.0033 -0.0062 -0.0879 0.0073 -0.0085 0.0876 -0.0155 -0.0489 0.1513 38 FE2 2px 0.0018 0.0019 0.0011 0.0145 0.0003 -0.0015 -0.0309 0.0110 0.0194 -0.0646 39 FE2 2px -0.0107 -0.0207 -0.0532 0.2125 0.0060 0.0035 -0.1045 0.0186 0.1213 -0.3836 40 FE2 2px -0.0259 0.0570 0.0447 -0.0003 -0.0192 -0.0048 -0.0370 -0.0076 0.0173 0.0176 41 FE2 2pz -0.0005 0.0010 0.0009 -0.0045 0.0130 0.0118 -0.0049 0.0001 0.0005 -0.0040 42 FE2 2pz -0.0036 0.0075 0.0068 -0.0386 0.1069 0.0975 -0.0422 0.0002 0.0028 -0.0350 43 FE2 2pz -0.0034 0.0026 0.0055 -0.0032 -0.0234 -0.0271 0.0005 -0.0074 0.0002 0.0201 44 FE2 2pz 0.0305 0.0331 -0.0330 0.1308 -0.1656 -0.1899 0.0016 -0.0202 -0.0616 0.0310 45 FE2 2pz 0.0465 -0.0261 -0.0548 -0.1449 -0.0306 0.0408 -0.0854 0.0351 -0.0195 0.0452 46 FE2 3d0 -0.0034 0.0094 0.0017 0.0981 0.2303 0.2735 0.2533 0.1729 0.0662 0.1188 47 FE2 3d0 0.0014 0.0136 0.0062 -0.1155 -0.2584 -0.3563 -0.3418 -0.2538 -0.1048 -0.2211 48 FE2 3d0 -0.0117 0.0704 0.0128 0.0723 0.0005 -0.0871 -0.0010 -0.0783 -0.0369 0.0183 49 FE2 3d1+ -0.0780 0.0197 -0.0007 0.3215 -0.0601 0.0896 -0.3900 0.1086 -0.1668 0.5467 50 FE2 3d1+ -0.0232 0.0061 -0.0020 0.0549 -0.0187 0.0170 -0.0587 -0.0537 0.5143 -0.1567 51 FE2 3d1+ -0.0067 -0.0458 -0.0612 0.1016 0.0096 -0.0068 -0.0394 0.0188 0.0518 -0.1530 52 FE2 3d2+ 0.0956 -0.0115 0.0207 0.1940 -0.0507 0.0865 -0.2534 -0.0252 0.5392 0.1483 53 FE2 3d2+ 0.0277 -0.0064 0.0016 0.0881 -0.0125 -0.0057 -0.0860 0.0996 -0.6047 0.3138 54 FE2 3d2+ 0.0307 0.0788 0.0907 0.0450 -0.0123 0.0073 -0.0366 -0.0170 0.0008 -0.0048 55 FE2 4f0 0.0002 -0.0002 -0.0001 0.0002 -0.0063 -0.0045 -0.0005 -0.0014 0.0016 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0001 -0.0018 -0.0008 0.0011 0.0015 -0.0015 0.0037 0.0078 57 FE2 4f2+ -0.0009 0.0000 -0.0001 -0.0002 0.0002 -0.0017 0.0004 0.0021 -0.0003 0.0045 58 FE2 4f3+ -0.0002 0.0002 0.0001 -0.0006 0.0024 0.0000 -0.0011 -0.0026 0.0020 -0.0011 59 H1 1s 0.0169 0.0088 -0.0198 -0.0660 0.1666 -0.3160 -0.1007 0.0920 0.1394 0.1174 60 H1 1s -0.0164 -0.0123 -0.0365 -0.1062 0.2896 -0.2860 -0.1045 0.1186 0.0872 0.0962 61 H23 1s 0.0140 -0.0452 -0.0257 0.0205 0.0061 -0.0139 -0.1309 -0.4561 -0.1015 0.0475 62 H23 1s 0.0608 0.0127 0.0106 0.0228 0.1146 0.1135 -0.0679 -0.3491 -0.0721 0.0036 63 O1 1s 0.0212 0.0039 -0.0454 0.0445 -0.1010 -0.2475 -0.0879 0.1772 0.2816 0.3019 64 O1 1s -0.0557 -0.0496 0.0534 0.0267 -0.0266 0.1407 0.0174 0.0410 -0.0266 0.0945 65 O1 2px 0.0335 0.0223 -0.0439 0.2599 -0.6722 0.4288 0.1098 -0.1530 -0.0004 -0.0866 66 O1 2px 0.0387 0.0348 -0.0575 -0.0403 0.0811 -0.1302 -0.0164 0.0094 -0.0177 -0.0014 67 O1 2px 0.0487 0.0103 -0.0269 -0.0117 -0.0067 -0.0519 0.0358 -0.0031 -0.0205 -0.0387 68 O1 2pz -0.0073 -0.0398 0.0583 0.7161 0.1889 -0.1475 -0.0690 0.1067 -0.0767 -0.3233 69 O1 2pz -0.0105 -0.0524 0.0529 -0.3269 -0.0975 0.0841 0.0646 -0.0806 0.0527 0.2372 70 O1 2pz 0.0154 0.0029 0.0624 -0.4068 -0.1448 0.0729 -0.1494 -0.0425 0.0233 0.0990 71 O1 3d0 -0.0016 -0.0006 0.0014 0.0052 0.0090 0.0517 0.0085 0.0106 -0.0358 0.0215 72 O1 3d1+ 0.0001 0.0011 0.0025 0.0113 0.0006 0.0030 -0.0054 -0.0053 0.0140 0.0341 73 O1 3d2+ 0.0004 0.0003 -0.0017 0.0024 -0.0105 -0.0664 -0.0306 0.0103 0.0360 0.0397 74 O23 1s 0.0323 -0.0583 -0.0203 0.0085 -0.2070 -0.1278 0.1195 -0.0563 -0.0959 0.0235 75 O23 1s -0.1018 0.2571 0.1919 -0.0488 0.0696 0.0816 0.0036 0.0895 0.0455 -0.0534 76 O23 2px 0.8262 -0.1723 0.0184 0.0079 0.2647 0.1681 -0.1911 -0.3360 -0.3174 0.1761 77 O23 2px 0.5860 -0.1011 0.0062 -0.0054 0.0213 -0.0037 0.0898 0.1525 0.0297 -0.0603 78 O23 2px 0.0219 0.2442 0.2588 0.0159 0.0235 0.0303 0.0543 -0.0427 -0.0285 -0.0237 79 O23 2py -0.4001 0.0578 -0.1192 0.0456 0.3910 0.3521 -0.3410 -0.8105 0.2077 0.0136 80 O23 2py -0.2669 0.0629 -0.1035 -0.0097 0.0142 -0.0058 0.1356 0.3001 -0.0063 -0.0747 81 O23 2py -0.1305 0.1304 0.0994 -0.0132 0.0331 0.0528 0.0099 0.0096 -0.1211 -0.0397 82 O23 2pz 0.0165 -0.0165 -0.0578 0.1809 0.1408 -0.1621 0.7953 -0.4026 0.1230 0.4485 83 O23 2pz 0.0123 0.0241 -0.0284 -0.0466 -0.0609 0.0748 -0.4594 0.2591 -0.0962 -0.3179 84 O23 2pz 0.0180 -0.3573 -0.2244 -0.4889 -0.1882 0.0783 -0.4116 0.1370 -0.1312 0.0175 85 O23 3d2- -0.0039 -0.0010 0.0027 0.0007 -0.0564 -0.0485 -0.0102 -0.0837 -0.0052 -0.0192 86 O23 3d1- -0.0001 0.0024 0.0044 -0.0029 -0.0071 0.0079 -0.0289 0.0019 0.0313 -0.0193 87 O23 3d0 0.0015 -0.0003 -0.0013 -0.0048 0.0394 0.0467 0.0331 0.0695 0.0492 -0.0077 88 O23 3d1+ -0.0001 0.0008 0.0029 -0.0080 -0.0069 0.0059 -0.0157 0.0049 -0.0352 0.0469 89 O23 3d2+ -0.0061 0.0030 -0.0011 0.0049 0.0217 0.0404 -0.0008 0.0312 0.0842 -0.0222 90 N12 1s -0.0096 0.0093 -0.0023 0.0297 0.0226 -0.0127 0.0090 -0.0306 -0.0209 -0.0231 91 N12 2px 0.0134 -0.0058 0.0367 -0.0742 -0.0645 0.0278 -0.0174 0.0505 0.0347 0.0668 92 N12 2px 0.0256 0.0775 0.1239 -0.0559 -0.0464 0.0007 -0.0315 -0.0056 -0.0079 -0.0052 93 N12 2py 0.0367 -0.0218 0.0418 -0.1083 -0.0945 0.0474 -0.0394 0.1116 0.0732 0.0746 94 N12 2py 0.0384 -0.0336 0.0700 -0.1117 -0.0925 0.0140 -0.0353 -0.0075 0.0012 0.0682 95 N12 2pz 0.0278 -0.0122 0.0381 -0.0784 -0.0800 0.0110 -0.0279 0.0644 0.0502 0.0681 96 N12 2pz 0.0240 -0.0686 0.0344 -0.1021 -0.0785 0.0669 -0.0067 0.0562 0.0554 0.0530 97 N3 1s 0.0151 0.0957 0.0678 0.0040 0.0005 -0.0066 0.0080 -0.0223 -0.0009 0.0094 98 N3 2px 0.0507 0.2431 0.1577 0.0105 0.0071 -0.0178 0.0186 -0.0496 0.0050 0.0200 99 N3 2px 0.0383 0.1613 0.1456 0.0207 0.0155 0.0125 0.0410 -0.0319 -0.0022 0.0204 100 N3 2pz -0.0979 -0.4716 -0.3403 -0.0180 -0.0176 0.0143 -0.0391 0.0912 -0.0041 -0.0404 101 N3 2pz -0.0716 -0.4403 -0.3691 -0.0080 0.0048 0.0118 -0.0298 0.1195 -0.0017 -0.0450 102 N45 1s -0.0071 0.0055 0.0052 -0.0226 -0.0022 0.0131 -0.0436 -0.0079 -0.0102 0.0229 103 N45 2px 0.0160 -0.0041 -0.0039 0.0629 0.0004 -0.0308 0.0874 0.0241 -0.0187 -0.0392 104 N45 2px 0.0123 -0.0181 -0.0275 0.0231 0.0134 -0.0244 0.0695 -0.0024 0.0099 -0.0320 105 N45 2py 0.0291 -0.0140 -0.0132 0.0833 0.0018 -0.0491 0.1701 0.0239 0.0644 -0.0889 106 N45 2py 0.0332 0.0162 0.0114 0.0900 0.0056 -0.0358 0.0704 -0.0068 0.0109 -0.0345 107 N45 2pz -0.0220 0.0070 0.0056 -0.0555 0.0136 0.0618 -0.1082 -0.0058 -0.0048 0.0704 108 N45 2pz -0.0352 0.0242 0.0222 -0.1596 -0.0191 0.0163 -0.1449 -0.0473 -0.0664 0.0767 109 N6 1s 0.0035 0.0014 0.0033 -0.0177 0.0019 0.0010 -0.0102 -0.0059 -0.0075 -0.0400 110 N6 2px 0.0220 0.0032 0.0126 -0.0784 0.0119 0.0052 -0.0444 -0.0284 -0.0234 -0.1745 111 N6 2px 0.0299 -0.0055 0.0101 -0.0548 0.0049 0.0148 -0.0264 -0.0008 -0.0234 -0.0548 112 N6 2pz 0.0199 -0.0034 0.0030 -0.0505 0.0184 0.0148 -0.0120 -0.0067 -0.0340 -0.1029 113 N6 2pz 0.0166 -0.0113 -0.0084 -0.0496 0.0058 0.0027 -0.0474 -0.0180 -0.0152 -0.0638 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0107 0.0105 0.0089 0.0082 0.0073 0.0060 0.0057 0.0053 0.0049 0.0047 1 FE1 1s -0.0453 0.0598 0.0139 0.1042 -0.0015 0.0211 -0.0913 0.1003 -0.0946 0.0063 2 FE1 1s -0.1225 0.1765 0.0568 0.3382 -0.0059 0.0789 -0.3286 0.3448 -0.3465 0.0169 3 FE1 1s -0.0609 0.0137 -0.0498 -0.0742 0.0038 -0.0499 0.1594 -0.0923 0.1785 0.0182 4 FE1 1s 0.6021 -0.4944 -0.2014 -0.7983 0.0036 -0.1154 0.4672 -1.1557 0.4879 -0.2118 5 FE1 1s -0.5793 0.2921 0.1771 0.2449 0.2727 1.6740 -0.4198 -1.7313 -0.0203 0.0338 6 FE1 1s 0.0130 0.0292 -0.0481 0.0168 0.0379 0.1108 -0.0320 -0.1997 0.0037 -0.0060 7 FE1 2px -0.0007 0.0206 0.0183 -0.0156 0.0000 0.0099 -0.0108 0.0126 0.0590 0.0346 8 FE1 2px -0.0054 0.1791 0.1619 -0.1412 0.0003 0.0931 -0.0997 0.1201 0.5738 0.3429 9 FE1 2px 0.0083 -0.1002 -0.1056 0.0927 0.0024 -0.0834 0.0897 -0.1113 -0.5405 -0.3224 10 FE1 2px 0.0442 -0.2100 -0.2346 0.1087 -0.1665 0.0142 0.2032 -0.1247 -0.6647 -0.2266 11 FE1 2px -0.0494 -0.0910 0.0455 -0.1274 -0.0518 0.1323 0.2523 0.0575 -0.0016 0.0074 12 FE1 2pz -0.0303 0.0021 0.0306 0.0213 -0.0053 0.0290 -0.0183 -0.0486 -0.0038 -0.0038 13 FE1 2pz -0.2621 0.0177 0.2732 0.1921 -0.0477 0.2766 -0.1780 -0.4695 -0.0405 -0.0376 14 FE1 2pz 0.1918 -0.0243 -0.1750 -0.1476 0.0437 -0.2061 0.1352 0.4198 0.0287 0.0345 15 FE1 2pz 0.0232 0.0713 -0.3770 -0.0596 -0.0747 -0.7230 0.1208 1.1459 -0.2213 -0.0083 16 FE1 2pz 0.0970 -0.0157 0.0160 0.0989 -0.1076 -0.4523 0.0919 0.5134 -0.0266 0.0383 17 FE1 3d0 -0.4177 -0.0445 0.0360 0.0395 -0.0447 -0.1902 0.1369 0.0926 0.0294 0.0087 18 FE1 3d0 0.8054 0.0430 -0.0234 -0.1178 0.0973 0.5142 -0.3558 -0.2765 -0.0668 -0.0286 19 FE1 3d0 0.0721 -0.0486 0.0780 -0.0305 0.0181 0.0038 0.0179 -0.2483 0.0493 -0.0235 20 FE1 3d1+ 0.0305 -0.0708 -0.1320 0.2063 -0.2110 0.3117 0.2092 0.1310 0.2162 0.0931 21 FE1 3d1+ -0.0257 0.0726 0.1819 -0.3347 0.3184 -0.6316 -0.4713 -0.2469 -0.3942 -0.2503 22 FE1 3d1+ -0.0007 0.0304 0.0369 -0.0074 0.1803 0.0314 0.0700 0.0276 0.2375 0.1729 23 FE1 3d2+ 0.0262 -0.0362 -0.0419 -0.0396 -0.4458 -0.1181 -0.1816 -0.0246 0.0328 -0.2307 24 FE1 3d2+ -0.0390 0.0419 0.0525 0.0852 0.6869 0.2660 0.3855 0.0473 -0.0831 0.5286 25 FE1 3d2+ -0.0053 -0.0480 -0.0234 0.0229 0.0974 -0.0393 -0.0478 -0.0659 -0.1469 0.0110 26 FE1 4f0 0.0270 -0.0066 -0.0026 -0.0225 0.0070 0.0260 -0.0186 -0.0030 -0.0028 -0.0027 27 FE1 4f1+ -0.0023 -0.0006 0.0039 0.0008 0.0064 0.0045 0.0065 0.0006 -0.0052 -0.0175 28 FE1 4f2+ 0.0013 -0.0026 -0.0022 -0.0023 -0.0046 -0.0058 -0.0042 -0.0024 -0.0118 0.0241 29 FE1 4f3+ 0.0027 -0.0025 -0.0019 -0.0045 0.0003 0.0079 -0.0076 0.0063 -0.0092 -0.0018 30 FE2 1s 0.0782 0.0212 0.0619 0.0891 -0.0041 -0.0478 0.0675 -0.1422 0.0347 -0.0153 31 FE2 1s 0.2216 0.0660 0.2039 0.3023 -0.0182 -0.1790 0.2471 -0.5061 0.1239 -0.0573 32 FE2 1s 0.0627 -0.0080 -0.0493 -0.1055 0.0203 0.1109 -0.1268 0.1998 -0.0443 0.0332 33 FE2 1s -0.7459 -0.0698 -0.6620 -0.5333 -0.0256 0.1584 -0.4685 1.1720 -0.3175 0.1317 34 FE2 1s 0.6493 0.0043 0.0539 0.5421 -0.2394 -1.7617 0.3416 1.6859 -0.1366 0.0380 35 FE2 1s 0.0155 0.0163 -0.0638 0.0475 -0.0139 -0.1424 -0.0127 0.1489 -0.0461 0.0083 36 FE2 2px -0.0014 0.0318 0.0084 -0.0197 -0.0341 0.0136 0.0340 -0.0046 -0.0435 0.0194 37 FE2 2px -0.0121 0.2802 0.0751 -0.1797 -0.3162 0.1291 0.3263 -0.0445 -0.4277 0.1958 38 FE2 2px 0.0111 -0.1655 -0.0559 0.1351 0.2402 -0.1165 -0.3064 0.0448 0.4253 -0.1920 39 FE2 2px -0.0120 -0.3387 -0.0153 0.2065 0.4882 -0.1709 -0.3158 0.0671 0.5258 -0.0366 40 FE2 2px -0.0237 -0.0123 0.0210 -0.0131 0.0574 -0.0153 -0.0868 0.0615 0.1400 -0.0554 41 FE2 2pz -0.0187 0.0068 -0.0426 -0.0243 0.0086 0.0326 -0.0142 -0.0471 0.0073 -0.0065 42 FE2 2pz -0.1613 0.0588 -0.3802 -0.2205 0.0788 0.3136 -0.1381 -0.4562 0.0715 -0.0649 43 FE2 2pz 0.1433 -0.0383 0.2809 0.1535 -0.0580 -0.2420 0.1025 0.4199 -0.0705 0.0670 44 FE2 2pz -0.1586 -0.0338 0.2438 0.3167 -0.1683 -0.7067 0.1679 1.1648 -0.2145 0.0406 45 FE2 2pz 0.1280 0.0026 -0.1111 0.1074 -0.0377 -0.4859 0.0635 0.4491 -0.0864 0.0004 46 FE2 3d0 0.2351 -0.1619 0.2043 -0.0738 -0.0019 0.1869 -0.1046 -0.0677 -0.0137 -0.0156 47 FE2 3d0 -0.5320 0.2904 -0.4227 0.1647 -0.0113 -0.5185 0.3032 0.2261 0.0397 0.0386 48 FE2 3d0 -0.1005 0.0361 0.0651 0.0920 -0.0346 -0.0115 -0.0353 0.3126 -0.0974 -0.0279 49 FE2 3d1+ 0.0161 0.1231 -0.0381 0.0324 -0.0636 -0.0684 -0.1224 -0.0564 0.0971 0.1805 50 FE2 3d1+ -0.0078 0.2093 0.1180 -0.1066 0.1350 0.0326 0.1103 0.0632 -0.0788 -0.2262 51 FE2 3d1+ -0.0154 -0.0806 -0.0039 0.0370 0.1306 -0.0147 -0.0026 0.0209 0.1812 0.0654 52 FE2 3d2+ 0.0150 0.2945 0.1091 -0.1023 0.0683 -0.0417 -0.0221 -0.0241 0.0207 0.0441 53 FE2 3d2+ -0.0124 -0.2249 -0.1902 0.1844 -0.1595 -0.0030 -0.0898 -0.0018 0.0718 0.1008 54 FE2 3d2+ -0.0063 -0.0929 0.0066 0.0285 0.0460 -0.0712 -0.1130 -0.0330 -0.0628 -0.0773 55 FE2 4f0 0.0148 0.0001 0.0049 -0.0031 0.0023 0.0288 -0.0178 -0.0375 -0.0011 -0.0043 56 FE2 4f1+ 0.0006 -0.0029 -0.0054 0.0116 -0.0093 0.0081 -0.0057 0.0070 0.0253 -0.0125 57 FE2 4f2+ -0.0010 0.0050 0.0029 -0.0042 0.0059 0.0003 -0.0007 0.0076 0.0007 -0.0231 58 FE2 4f3+ 0.0034 -0.0001 -0.0035 -0.0031 0.0031 0.0036 -0.0012 -0.0161 0.0076 -0.0029 59 H1 1s -0.0430 -0.1144 0.0564 0.0318 -0.0268 0.0282 0.0006 0.0174 0.0396 -0.0950 60 H1 1s -0.0191 -0.0541 0.0189 0.0472 0.0097 0.0080 0.0121 0.0190 0.0228 -0.0542 61 H23 1s -0.1499 -0.2623 0.2999 -0.3049 -0.0583 0.0602 0.0905 0.0534 0.0642 0.0727 62 H23 1s -0.0487 -0.0547 0.1198 -0.0011 -0.0121 -0.0685 -0.0769 -0.0773 -0.1144 0.0475 63 O1 1s -0.1577 -0.5494 0.0539 0.2190 0.1784 0.1009 0.0644 0.0156 -0.1097 -0.1169 64 O1 1s -0.0458 -0.1043 0.0481 0.0225 0.0625 0.0089 -0.0153 -0.0194 -0.0882 -0.0735 65 O1 2px 0.0187 -0.0529 -0.0393 0.1661 0.0415 0.1074 0.0791 0.0483 0.0263 -0.0937 66 O1 2px -0.0109 0.0646 -0.0090 -0.1425 -0.0125 -0.0024 0.0367 -0.0077 -0.0076 0.2304 67 O1 2px 0.0206 0.0939 -0.0052 -0.1066 -0.0736 -0.0304 -0.0311 -0.0255 -0.0013 0.1385 68 O1 2pz 0.0073 -0.0611 0.0040 -0.0549 -0.0311 -0.1732 0.2904 -0.1117 -0.1478 -0.0744 69 O1 2pz -0.0183 0.0455 0.0234 0.0280 0.0535 0.1120 -0.6014 0.2564 0.2312 0.0104 70 O1 2pz 0.1169 -0.0026 0.0467 0.0198 0.0835 -0.2645 -0.4880 0.3755 0.3290 -0.0637 71 O1 3d0 -0.0048 -0.0371 -0.0388 -0.0237 0.1049 -0.0316 0.0077 -0.0106 -0.0499 0.0789 72 O1 3d1+ 0.0182 0.0195 0.0198 -0.0080 0.0412 -0.0928 -0.3120 0.3004 0.1524 -0.0564 73 O1 3d2+ -0.0084 -0.0227 0.0216 0.0355 -0.0038 0.0655 0.0416 0.0494 0.0842 -0.1254 74 O23 1s -0.2657 -0.2083 0.6543 -0.6337 -0.2840 -0.0187 0.0647 0.0481 0.1846 0.1733 75 O23 1s -0.0670 -0.1744 0.2329 -0.3754 -0.1107 0.0897 0.1356 0.1082 0.1989 0.1400 76 O23 2px -0.0788 0.0219 0.1352 -0.1951 0.3275 0.2805 0.3387 0.2442 0.1861 -0.7872 77 O23 2px 0.0542 0.0496 -0.0907 0.2188 -0.2123 -0.2637 -0.3206 -0.2754 -0.2210 1.0301 78 O23 2px -0.0124 -0.0430 0.1963 -0.2065 -0.1247 -0.0978 -0.1319 -0.1358 -0.1489 0.2730 79 O23 2py -0.0887 -0.4926 -0.0745 -0.0984 -0.1530 0.0380 -0.0007 -0.0058 0.0002 0.3246 80 O23 2py 0.0624 0.3429 0.0839 0.1733 0.0978 0.0473 0.0716 0.0254 0.0107 -0.2730 81 O23 2py -0.0288 0.0153 0.2185 -0.1684 -0.0015 0.1051 0.1855 0.0937 0.1517 -0.0878 82 O23 2pz -0.1207 0.1540 -0.1246 0.2468 -0.0034 -0.4587 0.2810 -0.1634 0.4734 0.0405 83 O23 2pz 0.1067 -0.1517 0.1380 -0.2856 -0.0143 0.7982 -0.3343 0.4812 -0.8599 0.0465 84 O23 2pz 0.3147 -0.0154 -0.1786 -0.0080 -0.1125 -0.1943 0.2436 0.5107 -0.3468 0.1855 85 O23 3d2- -0.0435 -0.0793 0.1347 -0.1291 -0.0649 0.0167 0.0297 0.0452 0.0460 -0.0786 86 O23 3d1- -0.0429 0.0230 0.0385 -0.0262 0.1295 -0.1138 -0.0268 -0.4103 0.3894 -0.0495 87 O23 3d0 -0.0012 0.0281 -0.0364 -0.0459 -0.0767 0.0124 0.0110 0.0294 0.0827 -0.0640 88 O23 3d1+ -0.0153 -0.0133 -0.0410 0.0196 -0.1530 -0.0382 -0.0037 -0.2293 0.1920 -0.1956 89 O23 3d2+ 0.0358 0.0169 -0.1117 0.1247 -0.0104 0.0457 0.0202 0.0403 0.0331 -0.3058 90 N12 1s -0.0712 0.0516 0.0757 0.0796 -0.0028 0.0608 -0.0713 -0.0162 -0.0210 -0.0161 91 N12 2px 0.1131 -0.1165 -0.1055 -0.1793 0.0402 -0.1403 0.1153 0.0100 0.0052 0.0064 92 N12 2px 0.0349 0.0179 0.0297 -0.0754 -0.1072 -0.1227 -0.1351 -0.0269 -0.1091 -0.1619 93 N12 2py 0.2173 -0.1843 -0.2218 -0.2708 -0.0468 -0.2314 0.1914 0.0260 0.0512 -0.0058 94 N12 2py 0.0680 -0.0499 -0.0293 -0.0138 0.0106 -0.2084 -0.2272 -0.0569 -0.1714 -0.1985 95 N12 2pz 0.2380 -0.1452 -0.1862 -0.2500 0.0173 -0.1728 0.1557 0.0099 0.0282 0.0082 96 N12 2pz 0.0758 -0.0330 -0.0408 -0.0318 -0.0616 -0.1061 -0.2150 -0.0081 -0.1696 -0.1851 97 N3 1s -0.0172 -0.0080 0.0122 0.0153 -0.0085 0.0013 -0.0117 -0.0155 -0.0208 -0.0099 98 N3 2px 0.0014 -0.0081 -0.0075 0.0393 -0.0294 0.0036 -0.0304 -0.0267 -0.0422 -0.0152 99 N3 2px -0.0302 0.0078 0.0279 0.0083 -0.0194 -0.0260 -0.1442 -0.0623 -0.0923 -0.0661 100 N3 2pz 0.0595 0.0108 -0.0133 -0.0795 0.0450 0.0562 0.1014 0.0734 0.1369 0.0703 101 N3 2pz 0.0546 0.0171 -0.0542 0.0081 0.0838 0.0956 0.1542 0.0868 0.1536 0.1503 102 N45 1s 0.0576 0.0336 0.0907 0.0616 -0.0355 -0.0393 0.0524 0.0036 -0.0131 -0.0142 103 N45 2px -0.1146 -0.1055 -0.1664 -0.1054 0.0624 0.0727 -0.1058 -0.0023 0.0327 0.0362 104 N45 2px -0.0319 0.0322 -0.0006 -0.0367 -0.0211 0.0674 -0.0026 -0.0127 0.0561 0.0260 105 N45 2py -0.1957 -0.1164 -0.2611 -0.2059 0.1178 0.1262 -0.1781 -0.0020 0.0391 0.0439 106 N45 2py -0.0568 -0.0438 -0.0555 0.0001 0.0376 0.0590 -0.0534 -0.0623 -0.0554 -0.0557 107 N45 2pz 0.1974 0.0917 0.2608 0.1620 -0.0885 -0.0851 0.1350 -0.0109 -0.0451 -0.0402 108 N45 2pz 0.0731 0.0719 0.0607 0.0363 -0.0416 0.0068 -0.0308 0.1317 -0.0468 -0.0145 109 N6 1s 0.0292 -0.0328 0.0361 0.0498 0.0185 -0.0373 -0.0033 -0.0011 0.0161 0.0165 110 N6 2px 0.1124 -0.1254 0.1207 0.1850 0.0791 -0.1469 -0.0175 -0.0158 0.0681 0.0649 111 N6 2px 0.0392 -0.0447 0.0379 -0.0015 -0.0002 -0.0406 0.0352 0.0333 0.0195 -0.0318 112 N6 2pz 0.1005 -0.0997 0.0975 0.1474 0.0484 -0.0954 -0.0256 -0.0206 0.0469 0.0426 113 N6 2pz 0.0392 -0.0295 0.0281 0.0384 0.0104 0.0017 -0.0071 0.0580 0.0367 -0.0094 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0037 0.0035 0.0033 0.0032 0.0032 0.0031 0.0029 0.0029 0.0028 1 FE1 1s -0.0475 -0.0132 0.0728 -0.0931 0.0249 -0.0798 -0.0140 0.0301 0.0339 0.0200 2 FE1 1s -0.1827 -0.0504 0.2872 -0.3568 0.0953 -0.3057 -0.0569 0.1327 0.1400 0.0751 3 FE1 1s 0.1143 0.0309 -0.1933 0.2058 -0.0535 0.1631 0.0502 -0.1420 -0.1142 -0.0315 4 FE1 1s 0.4630 -0.0083 -0.8433 0.6156 -0.3419 0.9342 -0.3620 0.3943 0.0520 0.0502 5 FE1 1s -0.2779 -0.1379 0.1006 -0.2122 0.1814 -1.6912 -0.3970 0.5756 0.2454 -0.0602 6 FE1 1s 0.0008 -0.0043 -0.0311 0.0467 -0.0112 0.0007 -0.0054 0.0581 -0.0103 -0.0230 7 FE1 2px -0.0330 0.0226 -0.0114 0.0071 -0.0039 0.0059 -0.0024 0.0051 -0.0167 0.0043 8 FE1 2px -0.3281 0.2269 -0.1221 0.0732 -0.0416 0.0640 -0.0180 0.0578 -0.1795 0.0499 9 FE1 2px 0.3674 -0.2480 0.1355 -0.0821 0.0441 -0.0686 0.0312 -0.0672 0.2244 -0.0559 10 FE1 2px -0.1053 -0.2001 -0.1941 0.1727 -0.0186 0.2170 0.1203 0.1331 -0.2343 0.1128 11 FE1 2px -0.0044 -0.0395 0.1178 -0.1277 -0.0177 -0.0905 -0.0376 -0.0052 0.0350 -0.0086 12 FE1 2pz 0.0073 -0.0050 -0.0151 -0.0467 0.0120 -0.0181 -0.0189 -0.0237 -0.0097 -0.0138 13 FE1 2pz 0.0681 -0.0510 -0.1494 -0.4986 0.1299 -0.1997 -0.2031 -0.2546 -0.1023 -0.1464 14 FE1 2pz -0.0881 0.0581 0.1940 0.5834 -0.1501 0.2280 0.2502 0.3276 0.1325 0.1757 15 FE1 2pz 0.0593 -0.0095 -0.0709 0.1182 0.0024 0.2686 0.0930 -0.4763 -0.1648 0.1644 16 FE1 2pz 0.0712 0.0136 -0.0339 -0.1918 0.0446 0.2700 0.0404 -0.2291 -0.0739 -0.0784 17 FE1 3d0 0.0401 0.0062 -0.0197 0.0394 -0.0182 -0.0403 0.0342 -0.0217 -0.0331 -0.0697 18 FE1 3d0 -0.0905 -0.0187 0.0380 -0.0971 0.0487 0.1198 -0.1025 0.0863 0.0914 0.1596 19 FE1 3d0 0.0511 0.0796 0.0947 0.0342 -0.0570 0.0238 0.1474 0.0463 -0.0536 -0.1491 20 FE1 3d1+ -0.0410 -0.0810 -0.0352 0.0069 0.0030 0.0111 0.0321 0.0007 0.0434 0.0106 21 FE1 3d1+ 0.0888 0.2399 0.1035 0.0640 -0.0240 0.0412 -0.1317 -0.0223 -0.0927 -0.0231 22 FE1 3d1+ 0.1748 0.0557 0.0008 -0.0376 -0.0595 -0.0183 0.0628 -0.0731 0.2719 -0.0025 23 FE1 3d2+ -0.0566 -0.0852 -0.0252 0.0013 0.0275 -0.0019 0.0172 -0.0228 0.0902 -0.0014 24 FE1 3d2+ 0.1197 0.1509 0.0415 -0.0595 -0.0603 -0.0333 -0.0026 0.0639 -0.2166 -0.0006 25 FE1 3d2+ -0.0356 0.0272 -0.0891 0.0289 0.0254 0.0213 0.0272 -0.0677 0.1946 -0.0219 26 FE1 4f0 -0.0047 0.0056 0.0164 0.0623 -0.0090 0.0866 0.0280 0.1178 0.0469 0.1697 27 FE1 4f1+ 0.0443 0.0700 0.0485 0.0075 0.0055 0.0049 -0.0522 -0.0021 -0.0152 0.0100 28 FE1 4f2+ -0.0129 0.0005 -0.0207 -0.0108 -0.0049 -0.0059 0.0215 0.0069 -0.0193 -0.0055 29 FE1 4f3+ 0.0072 -0.0058 -0.0166 -0.0069 0.0003 0.0253 -0.0184 0.0155 0.0154 0.0495 30 FE2 1s -0.0666 0.0194 0.0924 -0.0613 0.0552 0.1056 0.0473 -0.0141 0.0085 0.0093 31 FE2 1s -0.2598 0.0807 0.3684 -0.2409 0.2169 0.4106 0.1901 -0.0588 0.0383 0.0481 32 FE2 1s 0.1716 -0.0702 -0.2562 0.1577 -0.1368 -0.2343 -0.1262 0.0479 -0.0444 -0.0801 33 FE2 1s 0.4838 -0.0773 -0.9661 0.2658 -0.4573 -0.8420 -0.7366 0.1652 0.1974 0.4827 34 FE2 1s -0.1826 0.1919 0.6384 -0.1958 0.1434 1.6687 0.8250 -0.8605 -0.4019 -0.3155 35 FE2 1s 0.0058 0.0073 -0.0160 0.0156 -0.0374 -0.0287 0.0154 -0.0578 -0.0178 0.0280 36 FE2 2px -0.0236 0.0222 -0.0155 0.0196 0.0230 -0.0022 -0.0120 -0.0140 0.0206 -0.0066 37 FE2 2px -0.2401 0.2340 -0.1720 0.2076 0.2522 -0.0264 -0.1227 -0.1563 0.2356 -0.0726 38 FE2 2px 0.2767 -0.2402 0.1884 -0.2524 -0.2932 0.0330 0.1645 0.1963 -0.2856 0.0916 39 FE2 2px -0.1918 -0.2324 -0.0427 -0.1539 -0.5265 -0.0130 -0.0362 -0.2496 0.3742 -0.1451 40 FE2 2px -0.0489 0.0407 -0.0481 0.1300 0.3514 -0.0378 -0.0362 0.0176 -0.0180 0.0180 41 FE2 2pz -0.0073 0.0038 0.0103 0.0268 -0.0133 -0.0329 0.0094 0.0003 0.0088 0.0167 42 FE2 2pz -0.0689 0.0416 0.0992 0.2886 -0.1448 -0.3619 0.0972 0.0073 0.0993 0.1805 43 FE2 2pz 0.0903 -0.0555 -0.1388 -0.3448 0.1698 0.4332 -0.1334 0.0046 -0.1208 -0.2296 44 FE2 2pz -0.0413 0.0492 0.2260 -0.1586 0.1897 0.2937 0.2435 -0.4921 -0.1466 -0.0555 45 FE2 2pz -0.0488 0.0556 0.0908 0.1582 -0.1018 0.1250 0.1618 -0.1646 -0.0573 0.1068 46 FE2 3d0 0.0350 0.0027 -0.0141 0.0320 -0.0005 -0.0142 0.0410 -0.0390 -0.0376 -0.0650 47 FE2 3d0 -0.0803 0.0048 0.0216 -0.0928 -0.0085 0.0175 -0.1172 0.0801 0.0956 0.1709 48 FE2 3d0 0.0162 -0.0134 0.0862 0.0513 0.2027 -0.0640 0.1655 -0.3067 -0.1741 -0.0951 49 FE2 3d1+ 0.0952 -0.3233 0.1101 0.0315 -0.0359 0.0087 -0.0411 -0.0177 0.0223 -0.0081 50 FE2 3d1+ -0.1746 0.3380 -0.2551 -0.0279 0.2293 -0.0648 0.1473 0.0903 -0.0831 0.0497 51 FE2 3d1+ -0.1645 -0.0122 0.0198 0.0477 -0.0679 -0.0473 -0.1808 -0.1977 0.2331 -0.1286 52 FE2 3d2+ 0.0304 -0.2751 0.0439 -0.0119 -0.0293 -0.0068 0.0297 0.0490 -0.0641 0.0317 53 FE2 3d2+ -0.0134 0.3653 -0.0744 0.0792 0.1598 -0.0048 -0.0691 -0.1144 0.1672 -0.0731 54 FE2 3d2+ -0.0833 0.0679 -0.1271 -0.0701 0.0466 0.0098 0.1592 0.1415 -0.1812 0.0811 55 FE2 4f0 0.0014 -0.0002 -0.0342 -0.0061 -0.0118 0.0360 -0.1215 0.5544 0.1561 -0.4506 56 FE2 4f1+ 0.0326 0.0384 0.0322 0.0125 0.0074 0.0068 -0.0358 0.0044 0.0329 -0.0190 57 FE2 4f2+ 0.0040 0.0157 0.0009 -0.0148 -0.0067 -0.0028 0.0177 0.0188 -0.0354 0.0233 58 FE2 4f3+ 0.0036 -0.0031 -0.0453 -0.0297 -0.0012 0.0516 -0.1330 0.4812 0.1371 -0.3838 59 H1 1s 0.2474 0.0906 0.0397 0.0895 -0.0117 -0.0318 0.0168 -0.0379 -0.0217 -0.0637 60 H1 1s 0.0576 0.0305 0.1528 0.0083 0.0216 -0.0076 -0.0055 -0.0230 0.0047 0.0366 61 H23 1s -0.0359 -0.0777 -0.1333 0.1135 -0.0483 -0.0746 0.1066 -0.0474 -0.0661 -0.1068 62 H23 1s -0.2125 -0.0413 0.0372 0.0117 -0.0192 -0.0296 0.1287 -0.0293 -0.0347 0.0621 63 O1 1s -0.5802 0.2842 0.1034 0.1204 -0.0225 0.1434 -0.2444 0.0786 0.0494 0.2245 64 O1 1s -0.3974 0.2708 0.1505 0.0685 -0.0001 0.1794 -0.3105 0.1048 0.0274 0.2707 65 O1 2px 0.0704 0.1857 0.0720 0.0676 0.0098 0.0086 -0.0495 -0.0161 -0.0154 0.0034 66 O1 2px -0.3270 -0.2918 -0.2398 -0.1578 0.0279 -0.0235 0.1299 0.0747 0.0526 0.0317 67 O1 2px 0.1131 -0.0917 -0.2245 -0.0768 -0.1718 0.1058 -0.0777 0.0169 -0.0352 -0.0275 68 O1 2pz -0.0081 0.1011 -0.0250 -0.0208 0.0079 0.0005 0.0140 -0.0035 -0.0316 -0.0146 69 O1 2pz -0.0213 -0.0446 0.0142 0.0306 0.0060 -0.0550 -0.0456 -0.0556 0.1304 0.0231 70 O1 2pz -0.0638 0.1278 0.0051 -0.0512 -0.0068 0.3035 0.1417 0.0218 -0.1219 -0.0421 71 O1 3d0 -0.0695 -0.1470 -0.5947 -0.3688 0.0405 0.1741 0.2005 0.1266 0.2521 0.2946 72 O1 3d1+ -0.1079 0.2813 -0.0922 -0.0824 0.0591 -0.1347 0.0059 -0.0568 0.0760 -0.0622 73 O1 3d2+ 0.5963 0.1740 -0.2253 -0.0429 0.0578 0.0064 0.1755 -0.0293 0.0691 -0.0170 74 O23 1s 0.1000 -0.3034 0.4878 -0.2606 0.1431 0.0429 0.2383 0.4750 0.5843 0.7552 75 O23 1s 0.0061 -0.3591 0.2629 -0.3666 0.1742 0.1198 0.1523 0.4714 0.6437 0.8182 76 O23 2px -0.1536 -0.1429 0.0655 0.0261 0.0895 -0.0108 -0.1538 0.0219 -0.0029 0.0430 77 O23 2px 0.2192 0.2100 -0.1966 -0.0444 -0.1030 -0.0215 0.3121 -0.0594 -0.0446 -0.1090 78 O23 2px -0.0939 0.1820 0.1972 0.0319 -0.1545 0.0445 0.2361 0.1217 0.0291 0.1839 79 O23 2py 0.1507 0.3176 0.0688 -0.0471 0.0197 0.0725 -0.0865 0.0106 0.0458 0.0288 80 O23 2py -0.3619 -0.5278 -0.3172 0.0781 -0.0409 -0.1634 0.2543 -0.0744 -0.1421 -0.1177 81 O23 2py -0.2935 -0.1520 0.4487 0.0826 -0.0723 -0.1026 0.1623 -0.0103 0.0902 0.0983 82 O23 2pz -0.0186 -0.0908 -0.0053 0.0337 -0.0077 -0.0041 -0.0291 -0.0510 0.0110 -0.0409 83 O23 2pz 0.0707 0.0371 0.0468 -0.0790 -0.0204 -0.0588 0.0713 0.1153 -0.0852 0.1606 84 O23 2pz 0.0995 -0.0368 0.1207 0.0018 -0.1659 0.6491 0.1074 -0.1878 0.0128 -0.2236 85 O23 3d2- -0.1447 -0.3628 -0.5243 0.1424 -0.1198 -0.0417 -0.2639 -0.3591 -0.2596 -0.4000 86 O23 3d1- -0.0607 0.2525 -0.0743 0.0977 0.1205 0.0965 -0.0768 -0.3022 0.5525 -0.1432 87 O23 3d0 0.1958 0.0506 0.0197 -0.2504 0.1082 0.3263 -1.0784 0.0281 -0.0543 0.4272 88 O23 3d1+ -0.1177 0.2096 -0.1290 -0.2027 -0.0653 -0.0477 0.2298 0.4657 -0.8433 0.2360 89 O23 3d2+ -0.1359 -0.1341 0.0924 -0.0805 0.1175 -0.0402 0.2289 -0.0030 0.4349 0.0566 90 N12 1s 0.0037 0.0002 -0.0318 0.1370 -0.0382 0.1465 0.0118 0.0246 0.0061 0.0376 91 N12 2px -0.0023 0.0182 0.0613 -0.1934 0.0626 -0.2123 -0.0247 -0.0250 -0.0216 -0.0558 92 N12 2px 0.0710 0.0052 -0.0667 0.4220 -0.1240 0.4724 -0.0065 0.0527 -0.1162 0.1086 93 N12 2py -0.0188 -0.0071 0.0795 -0.3245 0.0989 -0.3592 -0.0317 -0.0666 -0.0102 -0.1135 94 N12 2py 0.1151 0.0146 -0.2942 0.7052 -0.2389 0.8229 0.1225 0.0086 0.0525 0.1604 95 N12 2pz -0.0086 0.0110 0.0735 -0.2921 0.0863 -0.3040 -0.0443 -0.0594 -0.0173 -0.0789 96 N12 2pz -0.0050 -0.0144 -0.1956 0.6078 -0.1611 0.7101 0.0028 0.0815 -0.0595 0.2203 97 N3 1s 0.0093 -0.0027 0.0011 -0.0091 -0.0043 -0.0039 0.0120 0.0118 -0.0010 0.0050 98 N3 2px 0.0029 -0.0130 -0.0067 -0.0269 -0.0016 -0.0209 0.0114 0.0068 -0.0089 0.0022 99 N3 2px -0.0515 -0.0115 0.0188 -0.0049 0.0251 -0.0294 -0.0162 0.0115 0.0702 0.0275 100 N3 2pz -0.0201 0.0098 0.0050 0.0328 0.0080 0.0239 -0.0215 -0.0174 0.0187 -0.0037 101 N3 2pz 0.0351 -0.0163 -0.0387 -0.0008 -0.0369 0.0268 0.0072 -0.0325 0.0529 -0.0076 102 N45 1s -0.0085 0.0515 -0.0379 0.0107 -0.1844 -0.1100 -0.0424 0.0206 0.0511 0.0549 103 N45 2px 0.0216 -0.1105 0.0711 -0.0025 0.2613 0.1451 0.0445 -0.0390 -0.0591 -0.0838 104 N45 2px 0.0603 0.0303 -0.0591 0.0709 -0.5849 -0.3429 -0.2409 -0.0030 0.2265 0.1011 105 N45 2py 0.0316 -0.1917 0.1174 -0.0216 0.4380 0.2592 0.1005 -0.0476 -0.1387 -0.1355 106 N45 2py 0.0776 0.0014 -0.2704 0.0482 -0.9083 -0.5439 -0.1705 0.1567 0.1771 0.2720 107 N45 2pz -0.0275 0.1526 -0.1009 0.0286 -0.3561 -0.2282 -0.0648 0.0412 0.0958 0.1049 108 N45 2pz -0.0025 -0.0213 0.1684 -0.0826 0.9602 0.5698 0.3499 -0.1976 -0.4024 -0.3087 109 N6 1s 0.0218 -0.0471 -0.0310 0.0785 0.0943 -0.0822 -0.0240 0.0370 0.0025 0.0483 110 N6 2px 0.0672 -0.2074 -0.0649 0.2278 0.2604 -0.2280 -0.0857 0.1032 0.0040 0.1368 111 N6 2px -0.0759 0.0364 0.2756 -0.4724 -0.6225 0.5107 0.1822 -0.2258 0.0251 -0.2519 112 N6 2pz 0.0557 -0.1406 -0.0471 0.1731 0.1800 -0.1752 -0.0575 0.0718 0.0030 0.0931 113 N6 2pz -0.0518 0.0080 0.2216 -0.3121 -0.4085 0.3812 0.1060 -0.2989 0.0338 -0.2820 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0027 0.0026 0.0024 0.0024 0.0023 0.0023 0.0022 0.0021 0.0021 0.0020 1 FE1 1s 0.1206 -0.0040 -0.0639 0.0289 -0.2044 0.2634 0.1589 -0.0168 -0.1082 0.0272 2 FE1 1s 0.4831 -0.0139 -0.2754 0.1288 -0.8597 1.1249 0.6863 -0.0736 -0.4705 0.1113 3 FE1 1s -0.3257 0.0022 0.2688 -0.1337 0.7006 -0.9720 -0.6193 0.0691 0.4335 -0.0690 4 FE1 1s -0.4877 0.0872 -0.3338 0.0767 0.2957 -0.0893 0.0433 -0.0417 0.0176 0.0487 5 FE1 1s 1.2794 -0.1928 -1.1757 -0.1621 -0.5582 0.1128 -0.5305 -0.0264 1.9724 -0.8957 6 FE1 1s 0.1186 0.0091 -0.0894 0.0003 0.0000 0.0052 -0.0521 -0.0131 0.1802 -0.0417 7 FE1 2px -0.0104 0.0363 0.0004 0.0324 0.0224 0.0364 0.0197 -0.0089 0.0060 0.0006 8 FE1 2px -0.1167 0.4050 0.0031 0.3595 0.2736 0.4393 0.2431 -0.1119 0.0721 0.0060 9 FE1 2px 0.1371 -0.5017 -0.0007 -0.4279 -0.3535 -0.5604 -0.3142 0.1430 -0.0907 -0.0118 10 FE1 2px -0.1263 0.3020 -0.0523 -0.0790 0.3389 0.4047 0.0064 -0.0987 -0.1085 0.1107 11 FE1 2px 0.0134 0.0822 -0.0035 -0.0195 0.0204 0.0445 -0.0503 0.0089 -0.0169 -0.0060 12 FE1 2pz -0.0207 0.0043 0.0040 0.0176 0.0404 -0.0189 0.0108 0.0031 -0.0231 0.0216 13 FE1 2pz -0.2104 0.0520 0.0610 0.2113 0.4904 -0.2337 0.1277 0.0374 -0.2810 0.2589 14 FE1 2pz 0.2701 -0.0651 -0.0781 -0.2739 -0.6244 0.2908 -0.1856 -0.0511 0.4074 -0.3824 15 FE1 2pz -0.4222 0.0540 0.3870 0.1718 0.2653 0.0028 0.4959 0.0777 -1.2108 0.8673 16 FE1 2pz -0.3191 0.0056 0.3352 0.0015 -0.0095 0.0331 0.1615 0.0188 -0.5899 0.1346 17 FE1 3d0 0.0215 0.0034 0.0314 0.0157 0.0253 -0.0046 0.0117 0.0005 -0.0256 0.0319 18 FE1 3d0 -0.0396 -0.0092 -0.1406 -0.0364 -0.0590 -0.0067 -0.0559 -0.0028 0.1395 -0.1148 19 FE1 3d0 0.2115 0.0860 -0.0390 0.0610 0.1372 -0.0003 -0.1175 -0.0503 0.2944 -0.2034 20 FE1 3d1+ 0.0015 -0.1189 -0.0095 -0.0384 -0.0176 -0.0723 -0.0446 0.0045 -0.0200 0.0299 21 FE1 3d1+ -0.0367 0.2901 0.0291 0.2018 0.0546 0.2049 0.2064 -0.0014 0.0567 -0.0876 22 FE1 3d1+ -0.0136 -0.1603 0.0052 0.1585 -0.0024 -0.0832 -0.0267 -0.0540 0.0430 0.0567 23 FE1 3d2+ -0.0003 -0.1197 -0.0010 0.1228 0.0315 0.0670 0.0258 -0.0015 0.0311 -0.0164 24 FE1 3d2+ 0.0256 0.2834 -0.0011 -0.3791 -0.0960 -0.1931 -0.1274 -0.0012 -0.0890 0.0515 25 FE1 3d2+ 0.0212 -0.1389 -0.0146 0.1145 0.0529 0.1474 -0.0877 -0.0234 0.0442 -0.0311 26 FE1 4f0 0.7954 0.0659 0.3511 0.1362 0.2996 -0.1768 0.0366 0.0200 -0.1362 -0.0198 27 FE1 4f1+ -0.0340 0.1758 0.0322 0.7130 -0.4682 -0.2870 -0.3432 0.0160 -0.0548 0.0256 28 FE1 4f2+ 0.0264 0.0683 -0.0018 -0.2476 -0.0628 -0.1466 -0.2563 0.0052 -0.1687 0.1456 29 FE1 4f3+ 0.0852 -0.0067 -0.0468 -0.0200 -0.0974 0.0852 0.0191 -0.0058 0.0246 0.9090 30 FE2 1s -0.0593 -0.0148 0.2981 -0.0445 -0.0787 0.0725 -0.0450 -0.0304 0.3419 0.0769 31 FE2 1s -0.2613 -0.0619 1.2561 -0.1894 -0.3329 0.3123 -0.2002 -0.1339 1.5175 0.3473 32 FE2 1s 0.2765 0.0491 -1.0283 0.1609 0.2634 -0.2694 0.2031 0.1267 -1.4783 -0.3568 33 FE2 1s -0.5082 -0.0045 -0.3041 -0.0025 0.2196 -0.1573 -0.1419 -0.0237 0.7089 0.5013 34 FE2 1s -0.9938 0.1422 1.3767 0.1309 0.2693 0.0271 0.5967 0.0584 -2.2534 0.5421 35 FE2 1s -0.0830 0.0148 0.0860 0.0263 0.0521 0.0070 0.0342 -0.0029 -0.0841 0.0691 36 FE2 2px 0.0001 0.0162 -0.0001 0.0030 -0.0155 -0.0294 0.0527 0.0057 0.0161 -0.0012 37 FE2 2px 0.0015 0.1863 0.0011 0.0239 -0.1860 -0.3567 0.6378 0.0703 0.1976 -0.0138 38 FE2 2px -0.0016 -0.2406 -0.0044 -0.0438 0.2436 0.4662 -0.8499 -0.0874 -0.2680 0.0208 39 FE2 2px 0.0607 0.1336 0.0504 0.0249 -0.3045 -0.5290 0.6957 0.0086 0.2680 -0.0309 40 FE2 2px -0.0133 0.0537 0.0001 -0.0345 -0.0351 -0.0539 -0.0304 0.0054 -0.0535 0.0162 41 FE2 2pz -0.0199 -0.0043 0.0464 -0.0090 -0.0250 0.0154 0.0113 0.0008 -0.0384 -0.0046 42 FE2 2pz -0.2228 -0.0492 0.5415 -0.1056 -0.2962 0.1831 0.1347 0.0083 -0.4675 -0.0619 43 FE2 2pz 0.2942 0.0596 -0.6779 0.1348 0.3860 -0.2430 -0.1886 -0.0128 0.6684 0.0835 44 FE2 2pz -0.6195 -0.0093 0.4056 -0.0425 -0.1785 0.1221 0.4404 0.0811 -1.5894 0.1779 45 FE2 2pz -0.2687 0.0603 0.2923 0.0862 0.2073 -0.0185 0.1229 0.0009 -0.3992 0.2501 46 FE2 3d0 0.0120 -0.0043 -0.0262 0.0007 -0.0064 0.0041 -0.0082 -0.0021 0.0368 -0.0092 47 FE2 3d0 -0.0754 0.0137 0.0937 0.0095 0.0515 -0.0281 0.0430 0.0133 -0.1671 0.0816 48 FE2 3d0 -0.1264 -0.0062 -0.0328 0.0143 0.0028 0.0089 0.0934 0.0238 -0.3271 -0.0514 49 FE2 3d1+ 0.0031 0.0575 -0.0092 0.0072 -0.0467 -0.0701 0.0920 0.0066 0.0427 -0.0015 50 FE2 3d1+ -0.0078 -0.1608 0.0247 -0.0362 0.0901 0.1388 -0.2606 -0.0112 -0.1107 0.0081 51 FE2 3d1+ 0.0573 0.0515 0.0284 -0.0060 -0.0275 -0.0049 -0.1583 -0.1267 -0.0523 0.0188 52 FE2 3d2+ -0.0096 -0.0431 -0.0062 0.0285 -0.0346 -0.0631 0.0974 0.0423 0.0376 -0.0007 53 FE2 3d2+ 0.0264 0.1356 0.0183 -0.0972 0.0661 0.1398 -0.2820 -0.1179 -0.1097 0.0061 54 FE2 3d2+ -0.0223 -0.0544 0.0137 0.1036 -0.0035 0.0498 0.0299 0.0727 0.0645 -0.0577 55 FE2 4f0 -0.0177 0.0032 0.0054 0.0067 -0.0128 0.0118 0.0218 -0.0290 -0.0411 -0.0015 56 FE2 4f1+ -0.0066 0.0851 0.0073 0.0005 0.0417 0.1422 -0.0456 0.9023 0.0461 0.0023 57 FE2 4f2+ -0.0031 -0.0755 -0.0148 0.0150 -0.0125 -0.0780 0.0706 -0.3488 -0.0063 0.0054 58 FE2 4f3+ -0.0315 -0.0020 0.1057 0.0044 0.0011 -0.0021 0.0307 -0.0054 -0.0616 0.0410 59 H1 1s 0.0245 0.0647 0.0344 -0.0011 -0.0180 0.0319 0.0667 -0.0183 0.0199 0.0046 60 H1 1s 0.0566 0.0616 0.0178 0.1133 -0.0044 -0.0728 0.0184 0.1104 0.0028 0.0628 61 H23 1s 0.0467 -0.0790 0.0489 -0.0180 -0.0324 -0.0006 -0.0384 0.0125 -0.0357 0.0502 62 H23 1s 0.2109 -0.0208 0.0870 -0.0397 0.0960 0.1177 -0.0200 -0.1282 0.1048 0.0269 63 O1 1s 0.0039 -0.1475 0.1542 0.2160 -0.1206 0.1972 0.2875 0.0116 0.0613 -0.0053 64 O1 1s 0.0550 -0.2592 0.1971 0.3278 -0.1233 0.2103 0.3576 0.0281 0.0818 0.0518 65 O1 2px 0.0358 0.0051 0.0814 0.0550 -0.0656 0.0754 0.1233 0.0034 0.0344 0.0151 66 O1 2px -0.1396 -0.0786 -0.1999 -0.2491 0.1357 -0.1542 -0.3846 -0.0539 -0.1211 -0.0772 67 O1 2px -0.0777 -0.1490 -0.0530 -0.0692 -0.0004 -0.0620 -0.0383 -0.0391 -0.0429 -0.0197 68 O1 2pz -0.0553 0.0052 0.1013 -0.0587 0.0391 -0.0418 0.0025 0.0192 -0.0765 0.0224 69 O1 2pz 0.0999 -0.0228 -0.1525 0.1811 -0.0739 0.1044 0.0174 -0.0408 0.1617 -0.0286 70 O1 2pz -0.1052 0.0492 0.2125 -0.0298 -0.0552 -0.2476 0.2036 0.0519 -0.0588 0.0034 71 O1 3d0 -0.0716 -0.1251 0.0483 0.1031 -0.1019 0.0478 0.0091 0.0663 -0.0301 -0.0903 72 O1 3d1+ -0.1169 -0.0815 0.3144 -0.2375 -0.0542 -0.4306 0.0389 0.0631 0.0427 0.0609 73 O1 3d2+ 0.0332 0.0997 0.1397 0.0411 -0.1213 0.1815 0.2403 -0.0553 0.0983 -0.0317 74 O23 1s -0.0364 0.1492 0.2490 -0.4568 -0.3542 0.0360 -0.2029 -0.0141 -0.2688 0.1882 75 O23 1s 0.0727 0.2446 0.3244 -0.5799 -0.3569 -0.0172 -0.2344 -0.0042 -0.3946 0.4099 76 O23 2px -0.1025 -0.1588 -0.1130 0.1668 0.1600 -0.0972 0.1912 0.0315 0.0317 0.0247 77 O23 2px 0.2881 0.2103 0.2583 -0.3209 -0.2701 0.1842 -0.4250 -0.0545 -0.0821 0.0432 78 O23 2px 0.0096 -0.4279 0.0117 0.1973 0.1044 0.0799 -0.0201 0.0113 0.0891 0.0447 79 O23 2py -0.1296 0.1383 -0.1563 0.0351 0.1561 -0.1215 -0.0107 0.0098 -0.0357 -0.0221 80 O23 2py 0.4260 -0.2787 0.3833 -0.1936 -0.2675 0.2268 -0.0739 -0.0765 0.0189 0.1978 81 O23 2py 0.0938 0.0326 0.0735 -0.1184 0.0057 -0.1104 0.0435 -0.0245 -0.0438 0.1487 82 O23 2pz -0.1246 -0.0234 0.2404 0.0828 0.0651 -0.0596 0.0648 0.0055 -0.1629 0.0369 83 O23 2pz 0.2159 0.0653 -0.4513 -0.2289 -0.1052 0.1056 -0.1575 -0.0114 0.3305 0.0388 84 O23 2pz -0.2448 0.0310 0.4653 0.0806 0.2558 0.0623 -0.0726 -0.0406 -0.5109 0.1458 85 O23 3d2- 0.2632 0.3460 0.2803 -0.2538 -0.3727 0.2156 -0.2307 -0.0360 0.0026 -0.0382 86 O23 3d1- 0.4098 -0.2058 -0.6265 -0.1564 -0.2685 -0.0056 -0.0161 0.0002 -0.0557 -0.0028 87 O23 3d0 -0.0236 0.1176 0.1024 -0.2450 -0.1448 0.0746 -0.0249 -0.0795 -0.0686 -0.1503 88 O23 3d1+ 0.1643 0.1744 -0.3430 -0.2637 -0.3794 -0.3262 0.2729 0.1273 0.0117 -0.0182 89 O23 3d2+ -0.1038 1.0691 -0.1438 -0.2068 0.1222 -0.0939 -0.1060 -0.1166 -0.0518 -0.0140 90 N12 1s -0.0403 -0.0054 -0.0093 -0.0244 -0.0034 -0.0311 -0.0135 0.0072 -0.0136 0.0010 91 N12 2px 0.0395 0.0544 0.0110 0.0387 0.0233 0.0722 0.0324 -0.0166 0.0146 -0.0011 92 N12 2px -0.1796 0.1095 -0.0036 -0.0254 0.0776 -0.0518 0.0642 0.0248 -0.1752 0.0866 93 N12 2py 0.0705 -0.0067 0.0256 0.1042 0.0366 0.1057 0.0714 -0.0134 -0.0011 0.0081 94 N12 2py -0.3068 0.0166 -0.0174 0.0868 0.2159 -0.0175 0.1210 -0.0132 -0.2631 0.1819 95 N12 2pz 0.0584 0.0294 0.0122 0.0819 0.0340 0.0814 0.0639 -0.0103 -0.0184 0.0290 96 N12 2pz -0.3428 0.0585 0.0094 -0.0205 0.0818 -0.0655 0.1205 0.0403 -0.3109 0.2114 97 N3 1s 0.0024 0.0097 -0.0012 0.0024 0.0060 0.0086 -0.0052 -0.0088 0.0218 -0.0081 98 N3 2px 0.0124 0.0028 -0.0014 0.0012 0.0125 0.0134 -0.0056 -0.0089 0.0205 -0.0024 99 N3 2px 0.0137 -0.0241 -0.0240 0.0130 -0.0031 0.0753 -0.0073 -0.0121 0.0820 -0.0537 100 N3 2pz -0.0247 -0.0321 -0.0056 -0.0290 -0.0260 -0.0554 0.0003 0.0236 -0.0666 0.0228 101 N3 2pz -0.0388 -0.0732 0.0297 -0.0452 -0.0348 -0.1047 -0.0134 0.0074 -0.0838 0.0759 102 N45 1s -0.0133 0.0001 -0.0083 0.0011 0.0145 0.0095 -0.0241 -0.0042 -0.0075 0.0039 103 N45 2px 0.0166 0.0240 0.0003 0.0018 -0.0353 -0.0437 0.0785 0.0101 0.0706 0.0008 104 N45 2px 0.0258 0.0437 -0.0999 -0.0278 0.0610 -0.0627 -0.1132 -0.0383 0.2398 0.0415 105 N45 2py 0.0291 -0.0066 -0.0040 0.0137 -0.0499 -0.0567 0.1021 0.0110 0.1209 0.0011 106 N45 2py 0.0002 0.0145 -0.1637 0.0667 0.0920 -0.1234 0.0469 -0.0015 0.5154 0.0207 107 N45 2pz -0.0276 -0.0118 0.0012 -0.0108 0.0247 0.0553 -0.0748 -0.0158 -0.1148 -0.0062 108 N45 2pz -0.0529 -0.0447 0.1147 -0.0304 -0.0722 0.0917 0.0346 0.0197 -0.4808 -0.1080 109 N6 1s -0.0153 -0.0009 -0.0066 0.0013 0.0013 -0.0147 0.0173 0.0047 0.0013 0.0056 110 N6 2px -0.0403 0.0029 -0.0088 0.0178 -0.0257 -0.0908 0.1385 0.0248 -0.0096 0.0060 111 N6 2px 0.0252 0.0247 0.1039 -0.0096 -0.1320 -0.0468 0.2266 0.0184 -0.2093 -0.0480 112 N6 2pz -0.0285 0.0098 -0.0071 0.0116 -0.0199 -0.0420 0.0810 0.0200 -0.0080 -0.0004 113 N6 2pz 0.0237 0.0347 0.0685 -0.0029 -0.0968 -0.0315 0.1427 0.0150 -0.1652 -0.0656 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0020 0.0019 0.0014 0.0014 0.0013 0.0008 0.0007 0.0007 0.0007 0.0007 1 FE1 1s 0.2553 0.2042 0.0020 -0.0291 0.0354 -0.0614 -0.0376 -0.0917 -0.0590 0.0695 2 FE1 1s 1.1332 0.9120 0.0105 -0.1427 0.1641 -0.3123 -0.2225 -0.4794 -0.3200 0.3790 3 FE1 1s -1.1096 -0.9080 -0.0174 0.1781 -0.1478 0.3738 0.4452 0.6065 0.4538 -0.5586 4 FE1 1s 0.6983 0.7169 0.0191 -0.2920 0.2354 -0.2283 -1.4364 -0.5254 -0.5758 1.2782 5 FE1 1s -0.2173 -0.3537 0.2343 1.6038 -2.0335 0.8748 -2.0417 -1.2822 -1.2616 1.4497 6 FE1 1s 0.0118 -0.0210 -0.0082 0.0309 0.0935 0.0682 0.0654 0.0180 -0.0018 0.0389 7 FE1 2px 0.0100 -0.0246 -0.0037 -0.0006 0.0044 0.0079 -0.0079 0.0016 -0.0067 -0.0058 8 FE1 2px 0.1200 -0.3020 -0.0367 -0.0070 0.0621 0.1407 -0.1506 0.0104 -0.1269 -0.1045 9 FE1 2px -0.1758 0.4061 0.0735 0.0237 -0.1320 -0.2463 0.3047 0.0115 0.2342 0.2060 10 FE1 2px 0.4150 -0.2544 -0.3763 -0.1971 0.6772 0.3433 -1.4172 -0.8768 -0.3451 -0.8036 11 FE1 2px -0.0100 0.0295 -0.0372 0.0425 -0.1438 0.1197 -0.1260 -0.0004 -0.1468 -0.0555 12 FE1 2pz 0.0170 0.0192 0.0007 -0.0030 -0.0002 -0.0049 0.0010 0.0031 0.0037 -0.0018 13 FE1 2pz 0.2133 0.2435 0.0091 -0.0468 0.0029 -0.0914 0.0205 0.0435 0.0777 -0.0489 14 FE1 2pz -0.3007 -0.3524 -0.0111 0.0734 -0.0206 0.1480 -0.0884 -0.1079 -0.1706 0.1233 15 FE1 2pz 0.4321 0.6046 -0.0760 -0.4942 0.6822 -0.0532 1.5437 0.8767 0.8682 -1.3530 16 FE1 2pz -0.1126 -0.0610 -0.0340 -0.3300 0.1501 -0.1661 0.1200 0.3272 0.1838 -0.1917 17 FE1 3d0 0.0110 0.0110 -0.0049 -0.0410 0.0405 0.0055 0.1004 0.0358 0.0375 -0.0598 18 FE1 3d0 -0.0243 -0.0246 0.0259 0.1904 -0.1909 -0.0066 -0.4760 -0.2104 -0.1731 0.3062 19 FE1 3d0 -0.0616 -0.2033 -0.0402 -0.2837 0.4582 -0.3100 0.7897 0.1632 0.1665 -0.2388 20 FE1 3d1+ 0.0425 0.0418 -0.0244 -0.0660 0.1742 -0.0294 -0.0591 -0.0705 0.0104 -0.0347 21 FE1 3d1+ -0.1120 -0.1230 0.1024 0.2706 -0.7635 -0.0108 0.2941 0.3553 -0.1278 0.1145 22 FE1 3d1+ 0.0102 0.0949 0.0623 -0.2654 0.6936 -0.3094 0.4726 0.1394 0.1903 0.1668 23 FE1 3d2+ 0.0061 -0.1002 0.0246 0.0363 -0.0825 -0.0175 0.0165 -0.0080 0.0303 -0.0963 24 FE1 3d2+ -0.0197 0.2791 -0.0927 -0.1519 0.3916 0.1412 -0.1174 -0.0247 -0.0712 0.3423 25 FE1 3d2+ 0.0279 -0.2060 -0.0542 0.1093 -0.2505 -0.1462 -0.3465 -0.3768 0.1706 -1.2582 26 FE1 4f0 0.0079 0.0209 0.0022 -0.0426 -0.0328 -0.0232 -0.0540 0.0248 -0.0074 0.0045 27 FE1 4f1+ 0.0409 0.0126 -0.0079 -0.0208 0.0674 0.0419 -0.0404 -0.0546 0.0389 0.0063 28 FE1 4f2+ 0.6533 -0.5664 0.0396 0.0460 -0.1239 0.0029 0.0714 0.0756 -0.0279 0.0615 29 FE1 4f3+ -0.3165 -0.1391 0.0070 -0.0074 -0.0550 -0.0223 -0.0578 -0.0282 -0.0344 0.0370 30 FE2 1s 0.1579 0.1259 0.0036 -0.0575 -0.0415 0.0217 0.0579 0.0693 0.0085 -0.0714 31 FE2 1s 0.7104 0.5713 0.0189 -0.2925 -0.2021 0.1011 0.2998 0.3962 0.0523 -0.3881 32 FE2 1s -0.7177 -0.5905 -0.0273 0.4098 0.2417 -0.0751 -0.3507 -0.6863 -0.1180 0.5447 33 FE2 1s 0.6038 0.7480 0.1024 -0.4545 -0.7647 0.4849 -0.1493 1.6148 0.3856 -0.7795 34 FE2 1s -0.2679 -0.1952 -0.2563 -1.5038 1.7946 -1.0369 1.8754 1.5208 1.2729 -1.6033 35 FE2 1s 0.0145 -0.0088 -0.0240 -0.0783 0.1702 -0.0930 0.0840 -0.0632 0.0263 -0.0167 36 FE2 2px 0.0025 -0.0129 -0.0040 0.0007 -0.0021 -0.0023 0.0066 0.0034 0.0012 0.0034 37 FE2 2px 0.0327 -0.1616 0.0642 0.0057 0.0049 -0.0415 0.0988 0.0621 -0.0046 0.0325 38 FE2 2px -0.0385 0.2242 -0.1582 -0.0124 -0.0031 0.0658 -0.2047 -0.1167 -0.0036 -0.0868 39 FE2 2px -0.0824 -0.1571 0.7115 -0.0458 0.2672 -0.1710 1.1234 0.1383 0.8164 0.9334 40 FE2 2px 0.0087 0.1069 0.0492 0.0416 -0.1317 -0.0589 0.0971 0.0616 -0.0573 0.0251 41 FE2 2pz -0.0131 -0.0110 -0.0023 0.0028 0.0089 -0.0020 0.0041 0.0043 0.0004 -0.0038 42 FE2 2pz -0.1682 -0.1442 -0.0270 -0.0823 0.0750 -0.0198 0.0689 0.0467 -0.0038 -0.0587 43 FE2 2pz 0.2377 0.2067 0.0389 0.1941 -0.1145 0.0506 -0.1415 -0.1435 -0.0118 0.1401 44 FE2 2pz -0.3694 -0.2465 -0.0774 -0.9975 0.3541 -0.3845 0.4237 1.8723 0.6662 -0.9801 45 FE2 2pz 0.0830 0.0514 -0.0872 -0.3735 0.6788 -0.3031 0.6304 0.1701 0.3137 -0.4091 46 FE2 3d0 0.0045 0.0002 0.0032 0.0455 -0.0028 0.0358 -0.0012 -0.0999 -0.0378 0.0378 47 FE2 3d0 -0.0022 0.0248 -0.0124 -0.1878 0.0184 -0.1507 0.0461 0.4763 0.2130 -0.2002 48 FE2 3d0 -0.0692 -0.0790 -0.0044 -0.0149 0.0132 0.2733 -0.0447 -0.3073 -0.3020 -0.0522 49 FE2 3d1+ 0.0121 -0.0251 -0.0533 -0.0108 0.0200 -0.0060 -0.0719 -0.0027 -0.0380 -0.0463 50 FE2 3d1+ -0.0348 0.0812 0.2126 0.0117 0.0088 0.0350 0.2875 -0.0623 0.2958 0.2469 51 FE2 3d1+ -0.0535 0.1620 0.2583 0.0407 -0.0431 0.1279 0.3304 -0.1461 0.2776 0.2559 52 FE2 3d2+ 0.0162 -0.0420 -0.0166 -0.0194 0.0474 -0.0078 -0.0357 0.0075 0.0197 -0.0275 53 FE2 3d2+ -0.0469 0.1457 0.0756 0.0583 -0.1379 0.0334 0.1315 -0.0739 -0.0105 0.1241 54 FE2 3d2+ -0.1053 -0.1109 0.2123 0.0074 -0.0066 -0.1848 0.4245 0.2821 0.5253 0.2653 55 FE2 4f0 -0.0081 -0.0164 0.0533 -0.6037 -0.2044 0.0566 0.0421 -0.0794 -0.0027 -0.0136 56 FE2 4f1+ 0.0186 -0.0249 -0.3380 -0.0271 -0.0341 0.0281 0.0361 -0.0571 0.0834 0.0514 57 FE2 4f2+ 0.0246 -0.0267 -0.8723 -0.0145 -0.1611 -0.0023 0.0924 -0.0420 0.1252 0.0597 58 FE2 4f3+ 0.0127 0.0280 -0.0657 0.6656 0.2592 -0.0613 0.0124 0.1171 0.0222 -0.0357 59 H1 1s 0.0074 -0.0234 0.0100 0.0316 -0.0344 -0.0121 0.4342 -0.0890 -0.9750 -0.1941 60 H1 1s 0.0197 0.0937 -0.1781 0.0560 0.1103 -0.0537 0.4182 0.2408 -0.5424 -0.2080 61 H23 1s 0.0338 0.0953 0.0120 0.0338 -0.0007 0.3031 0.5536 -0.6256 0.3003 -0.3088 62 H23 1s -0.0319 -0.2330 0.0990 0.1483 0.5608 -0.1135 1.0286 -1.8074 0.5479 0.2045 63 O1 1s 0.0006 -0.1431 -0.0672 0.2353 -0.2877 0.0071 0.1076 0.0696 0.2023 0.0179 64 O1 1s -0.0448 -0.1271 -0.1956 0.4165 -0.3949 -0.0042 0.2580 0.0761 0.3399 0.1210 65 O1 2px 0.0227 -0.0328 -0.0437 0.0571 -0.0173 0.0217 0.2066 0.0730 -0.3142 -0.0819 66 O1 2px -0.0203 0.1072 0.1772 -0.3170 0.1989 -0.0441 -0.8756 -0.1610 1.2379 0.4101 67 O1 2px -0.0565 0.0062 -0.0452 -0.1708 0.2098 0.1498 -0.1417 0.0203 0.1575 0.4158 68 O1 2pz 0.0234 0.0091 -0.0847 -0.0256 0.0785 0.0334 -0.2524 -0.1715 -0.1302 -0.1048 69 O1 2pz -0.1249 -0.0143 0.3408 0.0617 -0.3428 -0.1391 1.0249 0.6804 0.5217 0.3126 70 O1 2pz -0.0658 -0.0447 0.0982 -0.1927 0.2809 -0.3277 0.8600 0.5466 0.4006 0.1350 71 O1 3d0 -0.0569 -0.0700 -0.0387 -0.0105 -0.0874 -0.0417 0.1403 0.0584 -0.3750 -0.0525 72 O1 3d1+ 0.0003 0.1038 -0.0882 -0.1225 0.2690 0.0203 -0.2703 -0.1668 -0.1111 0.0295 73 O1 3d2+ 0.0643 -0.1172 0.0520 0.0573 -0.1181 0.0463 -0.2495 0.0184 0.5379 0.0863 74 O23 1s 0.1288 0.4565 0.0883 0.2138 0.2327 0.6297 -0.0728 0.0174 0.2318 -0.0805 75 O23 1s 0.2303 0.6388 0.2343 0.5409 0.2894 1.1771 -0.1033 -0.0448 0.4568 -0.2558 76 O23 2px 0.1160 -0.0965 0.0452 -0.0451 -0.0274 0.1569 -0.1783 0.2595 -0.1226 0.1864 77 O23 2px -0.2116 0.1956 -0.0687 0.1972 0.2424 -0.2489 0.7794 -1.0394 0.4428 -0.5100 78 O23 2px 0.0755 0.0291 -0.0629 0.0381 0.1147 -0.1446 0.3644 -0.1512 0.5082 0.0395 79 O23 2py -0.0260 0.0861 -0.0277 -0.0271 -0.2801 -0.2258 -0.3012 0.5091 -0.1686 -0.1205 80 O23 2py 0.0652 -0.1068 0.1243 0.2337 0.9582 0.8098 1.2675 -2.1068 0.7416 0.2970 81 O23 2py 0.2255 0.3289 0.0080 0.1009 0.1121 -0.1102 0.1386 -0.4058 0.0042 0.0907 82 O23 2pz -0.0093 0.0619 0.1009 0.0933 -0.3002 0.0573 0.0259 -0.1467 -0.0183 0.1880 83 O23 2pz 0.0782 -0.1579 -0.3996 -0.4328 0.9429 -0.1872 -0.1294 0.5908 0.0987 -0.9009 84 O23 2pz 0.0898 0.2188 -0.1166 -0.1909 -0.0693 0.4537 0.3318 0.0428 0.2980 -1.2451 85 O23 3d2- -0.0751 0.2087 -0.1351 -0.0353 0.0298 -0.1785 -0.2311 0.3789 -0.1445 0.1537 86 O23 3d1- 0.0975 0.0929 -0.1297 -0.0839 0.2854 0.1396 -0.1228 0.0993 0.0001 -0.2103 87 O23 3d0 -0.1096 -0.1177 0.0274 -0.0946 0.1073 0.0729 0.1583 -0.2305 0.1274 -0.0914 88 O23 3d1+ -0.0308 0.1686 0.0516 0.0121 -0.0091 -0.0265 0.0638 0.0565 0.0526 -0.1012 89 O23 3d2+ -0.1583 0.1652 -0.0953 0.0375 -0.1368 0.0421 0.1948 -0.1070 0.0296 -0.0083 90 N12 1s 0.0101 0.0371 0.0019 0.0061 -0.0310 0.0005 -0.0180 0.0012 0.0065 -0.0157 91 N12 2px 0.0148 -0.0597 -0.0116 -0.0181 0.0540 -0.0569 -0.2760 -0.1958 -0.0349 -0.3518 92 N12 2px 0.1358 0.2148 0.0095 -0.0270 -0.1078 -0.0759 0.0530 0.0204 0.0191 -0.1635 93 N12 2py 0.0324 -0.0505 0.0010 -0.0210 0.0272 0.0616 -0.0748 0.0399 -0.1151 0.4034 94 N12 2py 0.3324 0.2788 -0.0391 -0.2143 0.2997 -0.1915 0.1285 0.0174 0.1629 -0.3532 95 N12 2pz 0.0415 -0.0120 -0.0028 -0.0259 0.0597 -0.0197 0.2572 0.1008 0.0689 -0.1291 96 N12 2pz 0.2924 0.3728 0.0013 0.0763 -0.1473 0.1639 -0.1754 -0.0630 0.0336 -0.0954 97 N3 1s -0.0121 -0.0261 -0.0081 -0.0257 0.0802 0.0882 -0.0131 0.0286 -0.0114 0.0194 98 N3 2px -0.0108 -0.0311 -0.0195 -0.0354 0.1225 0.2621 0.0055 0.0941 0.0022 -0.0349 99 N3 2px -0.0214 -0.1262 0.0023 0.1351 -0.2076 -0.3074 -0.1953 -0.2579 -0.0547 0.0337 100 N3 2pz 0.0530 0.1110 0.0298 0.0426 -0.1790 -0.4754 0.0237 -0.1763 0.0386 0.0466 101 N3 2pz 0.0123 0.1686 -0.0091 -0.0484 0.1800 0.7543 -0.0462 0.2592 0.0094 -0.1275 102 N45 1s 0.0026 0.0163 0.0049 -0.0048 -0.0194 -0.0016 -0.0031 0.0162 0.0101 -0.0106 103 N45 2px 0.0175 -0.0183 0.0342 -0.0110 0.0051 -0.0203 0.1037 0.0879 0.1626 0.0563 104 N45 2px 0.1260 0.1666 0.0097 0.0522 -0.0515 0.1369 -0.0676 -0.1608 -0.0554 0.0777 105 N45 2py 0.0339 -0.0366 -0.0285 -0.0311 0.0371 -0.0294 -0.0481 0.0977 -0.0737 -0.0391 106 N45 2py 0.1820 0.0929 0.0985 0.1068 -0.1536 0.1035 -0.0155 -0.1144 0.0116 0.1603 107 N45 2pz -0.0403 0.0086 0.0177 -0.0254 0.0050 -0.0276 0.0229 0.1395 0.1178 0.0263 108 N45 2pz -0.2007 -0.1699 -0.0708 -0.0472 0.0732 0.0722 -0.0693 -0.0397 -0.1727 -0.0136 109 N6 1s 0.0118 0.0054 -0.0034 -0.0052 -0.0051 -0.0006 -0.0076 0.0046 -0.0059 -0.0005 110 N6 2px 0.0192 -0.0275 -0.0085 0.0108 -0.0089 0.0557 -0.0071 -0.0961 -0.0512 0.0571 111 N6 2px -0.1447 -0.1699 0.0539 -0.0611 0.1213 -0.0668 0.1571 0.0922 0.2092 0.1003 112 N6 2pz 0.0037 -0.0364 -0.0311 -0.0322 0.0367 -0.0934 -0.0396 0.1615 -0.0262 -0.1140 113 N6 2pz -0.1174 -0.1399 0.0527 -0.0214 0.0602 0.0165 0.0636 -0.0209 0.0451 -0.0377 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 1 FE1 1s 0.1194 -0.0334 0.0968 0.1621 0.0298 -0.0445 -0.0960 -0.0957 0.0053 0.0901 2 FE1 1s 0.6614 -0.1888 0.5350 0.9144 0.1723 -0.2569 -0.5538 -0.5905 0.0257 0.5650 3 FE1 1s -0.9786 0.2893 -0.7472 -1.3422 -0.2693 0.3586 0.7477 0.9314 0.0230 -0.9675 4 FE1 1s 2.0048 -0.3097 0.9861 3.0629 0.7555 -0.9659 -2.7242 -2.0814 0.9516 2.1224 5 FE1 1s 1.1909 0.7227 1.1306 0.7156 0.7468 -2.0751 1.9219 3.3577 0.6404 1.0484 6 FE1 1s 0.1250 0.1421 0.1543 0.3069 0.1613 -0.2781 -0.1151 0.2234 0.1275 0.2178 7 FE1 2px -0.0018 0.0007 0.0006 -0.0033 -0.0006 -0.0002 -0.0002 0.0000 -0.0056 -0.0036 8 FE1 2px -0.0145 -0.0043 -0.0281 -0.1174 -0.0184 -0.1387 0.0688 0.0697 0.1098 0.0346 9 FE1 2px 0.0457 0.0187 0.0691 0.2329 0.0319 0.2671 -0.1239 -0.1766 -0.2137 -0.0828 10 FE1 2px -0.6632 -0.4153 -0.4362 -0.9581 0.1658 -0.6225 0.2505 1.0284 0.8643 0.6446 11 FE1 2px -0.0733 -0.0894 0.0556 -0.2096 0.1156 -0.3535 0.0787 -0.2705 0.5854 -0.0612 12 FE1 2pz -0.0038 0.0007 -0.0038 -0.0036 -0.0007 0.0002 0.0002 -0.0004 0.0018 0.0058 13 FE1 2pz -0.0719 0.0126 -0.0862 -0.0674 0.0135 0.0665 -0.0233 0.0084 0.0138 -0.1493 14 FE1 2pz 0.1920 -0.0405 0.2024 0.1987 -0.0007 -0.1455 0.0473 -0.0504 -0.0635 0.3826 15 FE1 2pz -1.4974 -0.1328 -1.0845 -1.7401 -0.5856 1.0696 0.4119 -0.0139 0.0447 -2.6339 16 FE1 2pz -0.4435 -0.5608 -0.4188 -0.5254 -0.5739 0.6015 -0.4257 -0.5321 -0.1207 -0.3105 17 FE1 3d0 -0.0568 0.0207 -0.0168 -0.0253 0.0026 0.0036 -0.0074 -0.0104 -0.0117 -0.0115 18 FE1 3d0 0.2892 -0.0089 0.0943 0.1438 0.0288 -0.0598 -0.0178 0.0738 0.1149 0.0968 19 FE1 3d0 0.0877 0.3753 0.4083 0.8502 0.4982 -0.4421 -0.1430 -0.0980 -0.5950 0.9402 20 FE1 3d1+ -0.0039 0.0003 -0.0545 -0.0031 -0.0208 0.0079 0.0375 0.0185 0.0030 0.0528 21 FE1 3d1+ 0.0123 0.0662 0.2720 -0.0165 0.0364 -0.1476 -0.1891 -0.1027 -0.0561 -0.2858 22 FE1 3d1+ 0.3307 0.4971 -0.0432 0.8871 -0.3720 0.3089 0.8725 -0.6736 -0.1098 0.2629 23 FE1 3d2+ 0.0145 0.0348 0.0005 0.0496 -0.0163 -0.0093 -0.0067 -0.0229 -0.0091 0.0130 24 FE1 3d2+ -0.0438 -0.1704 -0.0565 -0.1919 0.0901 0.0954 0.0336 0.1123 0.0551 -0.0257 25 FE1 3d2+ -0.0648 0.3263 0.0347 0.4883 -0.1961 -0.2663 0.2282 0.0563 0.0321 0.3646 26 FE1 4f0 0.0010 -0.0765 -0.0095 -0.0012 -0.0326 0.0206 0.0095 -0.0524 -0.0260 0.0379 27 FE1 4f1+ -0.0138 -0.0422 -0.0355 -0.0089 0.0207 0.0143 -0.0175 0.0340 0.0069 0.0077 28 FE1 4f2+ 0.0052 0.0204 0.0465 0.0166 -0.0048 -0.0162 0.0028 -0.0495 -0.0095 -0.0123 29 FE1 4f3+ 0.0405 -0.0340 0.0342 0.0368 0.0008 -0.0035 0.0192 -0.0239 -0.0352 0.0563 30 FE2 1s -0.0719 -0.1450 -0.0612 -0.0801 -0.0857 0.0693 0.0319 -0.1163 -0.0452 0.0249 31 FE2 1s -0.3951 -0.8106 -0.3445 -0.4414 -0.4810 0.4088 0.1932 -0.7143 -0.2828 0.1587 32 FE2 1s 0.5657 1.2031 0.5182 0.5821 0.6612 -0.6011 -0.3310 1.1141 0.4968 -0.2681 33 FE2 1s -1.2701 -2.3888 -1.7926 -1.6335 -1.5293 1.6219 -0.0852 -2.7323 -0.1972 0.5681 34 FE2 1s -1.3013 -0.4670 -0.7537 -0.8992 -0.4928 1.7994 -0.2457 -1.5585 -1.7816 -1.0939 35 FE2 1s -0.0889 0.0402 -0.0800 -0.2004 -0.1455 0.3307 0.1322 -0.1229 -0.2895 -0.2677 36 FE2 2px 0.0056 0.0025 -0.0025 0.0031 -0.0019 -0.0034 0.0010 -0.0004 -0.0007 0.0007 37 FE2 2px 0.1216 0.0582 -0.0525 0.0784 -0.0596 0.0868 0.0092 0.0413 -0.0209 -0.0523 38 FE2 2px -0.2433 -0.1108 0.1296 -0.1663 0.1318 -0.1821 -0.0109 -0.1036 0.0404 0.0889 39 FE2 2px 1.1499 0.1705 -0.8968 0.9613 -0.4183 1.1130 0.1672 0.3815 -0.1536 -0.1537 40 FE2 2px -0.0118 0.0760 0.0107 0.0808 -0.0812 0.4359 0.0008 0.0152 0.0094 -0.2241 41 FE2 2pz -0.0030 -0.0068 -0.0001 -0.0013 -0.0017 -0.0002 0.0022 0.0002 -0.0012 0.0005 42 FE2 2pz -0.0636 -0.0950 -0.0020 -0.0488 -0.0751 0.0533 0.0561 -0.0882 -0.0906 -0.0054 43 FE2 2pz 0.1441 0.2374 0.0296 0.1031 0.1555 -0.1343 -0.1486 0.2267 0.2389 -0.0035 44 FE2 2pz -1.1816 -1.6241 -1.0691 -0.9820 -0.8120 1.2127 0.8351 -1.4580 -1.2317 -0.5165 45 FE2 2pz -0.3048 0.2484 -0.1745 -0.3191 -0.0105 0.7461 0.3776 -0.5250 -0.9098 -0.6149 46 FE2 3d0 0.0407 0.0711 0.0319 0.0010 0.0092 0.0046 0.0065 -0.0171 -0.0030 0.0165 47 FE2 3d0 -0.2439 -0.2914 -0.2072 -0.0779 -0.0576 0.0169 -0.0262 0.0568 0.0205 -0.1562 48 FE2 3d0 0.0404 -0.0130 0.0117 -0.4989 -0.1891 0.8122 1.0609 -0.5458 -0.8776 0.0153 49 FE2 3d1+ -0.1214 -0.0046 0.0860 -0.0145 0.0751 -0.1333 0.0490 -0.0578 -0.0546 -0.1014 50 FE2 3d1+ 0.4941 -0.0567 -0.3952 0.0708 -0.2568 0.5950 -0.1938 0.2444 0.2779 0.4928 51 FE2 3d1+ -0.2495 0.2637 -0.5334 0.9474 -0.1718 -0.4010 0.3578 0.1799 -0.4728 -0.4411 52 FE2 3d2+ 0.0217 -0.0330 0.0663 -0.0985 0.0719 -0.0993 0.0145 -0.0535 -0.0451 -0.0566 53 FE2 3d2+ -0.0975 0.0913 -0.3045 0.4074 -0.2610 0.4073 -0.0480 0.2393 0.2022 0.2561 54 FE2 3d2+ 1.0849 -0.1777 0.2226 -0.7266 0.1081 -0.1767 -0.1286 -0.2509 -0.0996 -0.0600 55 FE2 4f0 -0.0207 0.0957 -0.0118 -0.0591 0.0149 0.0218 0.0105 0.0428 0.0171 -0.0513 56 FE2 4f1+ 0.0172 -0.0206 -0.0796 0.0543 -0.0095 0.0215 0.0081 0.0213 0.0046 0.0133 57 FE2 4f2+ 0.1323 -0.0122 -0.1115 0.0293 -0.0278 0.0214 0.0063 0.0399 0.0257 0.0218 58 FE2 4f3+ -0.0226 -0.1131 -0.0061 0.0178 -0.0248 0.0069 0.0368 -0.0462 -0.0518 0.0211 59 H1 1s 0.2097 -0.3393 -0.5123 0.0673 0.3064 -0.1639 0.0072 0.2953 -0.0952 -0.1004 60 H1 1s -0.0071 1.0118 1.1724 -0.5527 -1.6426 -0.3853 -0.0507 0.1325 0.4200 -0.5877 61 H23 1s 0.0071 -0.7657 0.9598 0.1595 -0.1185 0.0684 0.4674 0.6982 -0.0697 0.0601 62 H23 1s -0.6340 -0.0067 -0.5393 -0.6540 0.2557 -0.1156 -0.9372 -0.4950 0.9562 -1.2659 63 O1 1s -0.4510 0.4400 0.2531 -0.1683 0.8428 0.0368 -0.0358 -0.3245 0.2306 -0.5859 64 O1 1s -0.8962 0.7888 0.4191 -0.3014 1.7326 0.1978 -0.1104 -0.6349 0.5464 -1.1854 65 O1 2px -0.0217 0.2669 0.2351 -0.1455 -0.2973 -0.1568 -0.0666 0.0902 0.0839 -0.2099 66 O1 2px 0.1439 -0.9829 -0.7807 0.6238 0.7387 0.7394 0.2541 -0.4644 -0.3953 1.1701 67 O1 2px -0.2323 -0.3457 -0.2228 0.3143 0.1707 0.3322 -0.4266 -0.4671 -0.2189 0.6435 68 O1 2pz -0.0641 0.0087 0.0784 -0.0661 0.0304 0.1536 -0.0208 0.0182 -0.0969 0.0013 69 O1 2pz 0.1972 -0.0431 -0.4026 0.2117 -0.2603 -0.1624 0.0934 -0.1052 0.2028 -0.1253 70 O1 2pz 0.2894 -0.1373 -0.0108 -0.2491 -0.0814 1.7344 -0.8024 -0.2867 -0.9982 -0.2523 71 O1 3d0 -0.0032 -0.0860 0.0036 0.0184 0.0376 -0.1079 0.0324 0.0206 -0.1545 -0.0358 72 O1 3d1+ 0.0017 0.0137 0.1631 -0.0009 0.1830 -0.3460 0.0078 0.0058 0.0716 0.0425 73 O1 3d2+ -0.1936 0.1581 0.1895 -0.0441 0.0629 -0.0471 0.0062 0.0003 -0.0482 -0.1012 74 O23 1s 0.1923 1.2364 -0.9515 -0.3522 -0.0087 0.1108 -0.2456 1.4659 0.6439 -0.3301 75 O23 1s 0.3581 2.4192 -1.7896 -0.7810 -0.1233 0.0325 -0.5495 3.4773 1.4038 -0.8588 76 O23 2px -0.1178 -0.0401 -0.0867 0.0857 -0.0765 -0.0927 -0.1276 0.0640 -0.3609 0.2349 77 O23 2px 0.2292 0.2393 0.3088 -0.3923 0.1495 0.3020 0.2858 0.1836 1.3729 -0.9757 78 O23 2px -0.1530 0.1578 0.4252 -0.2138 0.0904 -0.4680 -0.3893 0.4032 -1.2948 0.3259 79 O23 2py 0.2177 0.0152 0.1166 0.1349 0.0370 0.0079 0.2747 -0.2892 -0.1179 0.1193 80 O23 2py -0.7371 0.1268 -0.4418 -0.6559 -0.1535 0.0513 -0.9201 1.7713 0.9182 -0.8570 81 O23 2py -0.3051 0.0675 -0.0081 -0.0094 0.4413 0.1947 0.9226 0.7307 0.6022 -1.4695 82 O23 2pz 0.1700 0.0395 -0.0235 -0.0158 -0.0704 -0.0178 0.0089 -0.0807 0.0763 0.1786 83 O23 2pz -0.9788 -0.3406 -0.0884 -0.4367 0.1548 0.0588 0.1900 0.2442 -0.3467 -0.7925 84 O23 2pz -1.0201 -0.2142 -0.5883 -0.3941 -0.3110 -0.9434 -0.2611 -1.1207 0.7147 1.4686 85 O23 3d2- 0.0079 0.4740 -0.2821 -0.0689 0.0495 0.0601 -0.0279 -0.0636 0.0272 -0.0287 86 O23 3d1- -0.2893 -0.2083 -0.1007 -0.4764 -0.0238 -0.0633 0.2005 -0.1025 -0.0381 -0.1129 87 O23 3d0 0.0818 -0.3124 0.2276 0.0876 -0.0397 0.0658 0.2446 0.1312 -0.0717 0.1114 88 O23 3d1+ -0.1677 -0.0540 -0.1018 -0.0900 -0.0754 0.0346 0.1125 -0.0532 -0.0567 -0.0574 89 O23 3d2+ -0.1265 -0.2484 0.3975 0.0685 0.0166 -0.0254 0.0033 -0.1672 -0.0963 0.0089 90 N12 1s 0.0184 0.0018 0.0152 0.0167 0.0038 -0.0152 0.0063 -0.0070 -0.0066 -0.0073 91 N12 2px 0.1026 -0.0224 -0.1674 0.0856 -0.2615 -0.0885 -0.2501 -0.0861 -0.2524 -0.2085 92 N12 2px -0.0336 -0.1064 -0.0774 -0.0103 -0.0035 -0.2923 -0.6650 -0.1581 -0.1773 -0.2628 93 N12 2py 0.0498 -0.2064 0.1155 -0.0835 -0.0336 0.2115 0.1711 0.1263 0.1816 -0.3743 94 N12 2py 0.0067 0.0533 0.0884 0.4444 0.0136 0.1173 -0.0012 -0.1657 0.0526 -0.0780 95 N12 2pz -0.1279 0.2053 -0.0432 -0.0482 0.1500 -0.1379 0.1473 -0.0730 0.0228 0.5309 96 N12 2pz -0.0236 -0.0013 -0.0924 -0.2948 0.1670 -0.0459 -0.3295 -0.1258 0.0818 0.1882 97 N3 1s 0.0395 -0.0002 -0.0009 0.0371 0.0038 0.0172 0.0196 -0.0448 0.0138 0.0209 98 N3 2px 0.0630 0.0072 0.0105 0.0677 0.0349 0.0352 -0.0357 -0.0731 0.0077 -0.0493 99 N3 2px -0.1888 0.0536 -0.0445 -0.1800 -0.1190 -0.0132 0.1019 0.3351 -0.0742 0.0068 100 N3 2pz -0.1223 -0.0202 -0.0180 -0.0988 -0.0396 -0.0231 -0.0480 0.1336 -0.0702 -0.0201 101 N3 2pz 0.3738 0.0569 0.0613 0.4805 0.0183 0.2474 0.0099 -0.6460 0.2039 -0.1754 102 N45 1s -0.0104 -0.0139 -0.0008 -0.0082 -0.0100 0.0027 0.0143 -0.0018 -0.0058 0.0033 103 N45 2px 0.3749 -0.1341 -0.1814 -0.1248 -0.1731 -0.3435 -0.0427 0.0274 -0.2256 -0.1364 104 N45 2px -0.0686 0.0317 -0.1957 0.1502 -0.1735 -0.2080 0.1565 -0.0339 -0.5360 -0.2688 105 N45 2py -0.3354 -0.1409 0.0171 0.3292 -0.0991 0.0402 0.0065 0.1072 0.4273 0.0476 106 N45 2py 0.2729 -0.1511 0.0407 -0.2044 -0.1124 0.0841 0.2382 -0.2732 0.2543 0.1147 107 N45 2pz -0.1298 -0.2394 -0.1863 0.2664 -0.2644 -0.2514 0.0697 0.0685 0.2285 -0.1059 108 N45 2pz 0.0435 -0.1847 0.1262 -0.1108 -0.1809 0.2209 0.1248 -0.0951 0.1648 0.1352 109 N6 1s -0.0131 -0.0101 -0.0094 -0.0071 -0.0060 0.0058 0.0108 -0.0084 -0.0101 -0.0145 110 N6 2px -0.0817 0.1176 -0.0808 0.0983 -0.0773 0.0164 0.2099 -0.1645 -0.0626 -0.0695 111 N6 2px 0.1190 0.0119 -0.0715 0.1035 0.0100 -0.2773 0.0975 -0.0013 -0.0754 -0.2616 112 N6 2pz 0.0350 -0.1337 0.1451 -0.1754 0.1140 0.1246 -0.2889 0.1769 0.1145 0.1426 113 N6 2pz 0.0844 -0.0251 0.0080 0.0551 0.0281 -0.0095 -0.0708 0.1601 -0.1830 0.0827 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.0473 -0.0449 -0.0312 0.0036 0.0512 0.0250 -0.0276 -0.0242 0.0204 -0.0079 2 FE1 1s 0.2982 -0.2893 -0.1981 0.0297 0.3466 0.1769 -0.1963 -0.2124 0.1652 -0.0583 3 FE1 1s -0.4914 0.4199 0.3235 -0.0364 -0.5538 -0.3125 0.3209 0.3170 -0.3274 0.0900 4 FE1 1s 1.0017 -2.0165 -0.9373 1.3372 1.0529 -1.2196 -0.7626 -1.4581 1.8197 -0.4874 5 FE1 1s -3.4945 -2.0219 -0.0712 -2.1335 -5.0254 -2.8099 -0.4555 15.4198 -3.0317 4.4256 6 FE1 1s 0.0568 -0.1254 0.0521 0.0224 -0.1613 -0.0983 -0.0462 0.6997 0.4966 0.5365 7 FE1 2px 0.0015 0.0058 0.0010 0.0005 -0.0028 -0.0038 0.0027 0.0100 0.0032 0.0005 8 FE1 2px -0.0061 -0.1283 0.0002 -0.0426 0.0350 0.0533 -0.0096 -0.0416 -0.0100 0.0182 9 FE1 2px -0.0015 0.3036 -0.0003 0.1108 -0.0828 -0.1277 0.0210 0.0962 0.0248 -0.0373 10 FE1 2px 0.0252 -1.6431 0.6919 -0.6888 0.2223 0.7928 -0.4630 -0.4949 -0.0203 0.4345 11 FE1 2px -0.1359 -0.0401 -0.0315 -0.5150 -0.1927 0.3450 -0.2578 -0.3467 -0.1432 -0.0071 12 FE1 2pz 0.0008 -0.0005 -0.0018 -0.0005 -0.0043 -0.0023 -0.0017 0.0275 0.0202 -0.0106 13 FE1 2pz -0.0343 0.0040 0.0163 0.0307 0.0137 -0.0285 0.0140 -0.1160 -0.0857 -0.0109 14 FE1 2pz 0.0976 -0.0190 -0.0444 -0.0734 0.0023 0.1021 -0.0485 0.2923 0.2355 0.0303 15 FE1 2pz -1.1432 0.4440 0.1871 -0.2701 -0.1358 -0.0522 0.1955 -1.6939 -2.9351 -0.4639 16 FE1 2pz 0.4752 0.1843 -0.0539 0.7661 1.0165 0.1510 0.1561 -3.4620 0.0075 -2.1247 17 FE1 3d0 -0.0019 -0.0201 0.0059 0.0078 0.0245 0.0488 -0.0108 0.0052 0.0347 -0.0041 18 FE1 3d0 0.0738 0.1116 -0.0229 -0.0568 -0.1440 -0.3189 0.0754 -0.0121 -0.1402 0.0846 19 FE1 3d0 0.7904 -0.2105 0.1915 0.8985 1.0999 2.7474 -0.4249 -0.0437 3.6149 -1.1600 20 FE1 3d1+ 0.0022 0.0004 -0.0197 0.0162 -0.0520 0.0018 0.0126 0.0023 0.0008 -0.0308 21 FE1 3d1+ -0.0187 0.0185 0.0728 -0.0347 0.3219 -0.0197 -0.0195 0.0076 -0.0091 0.1565 22 FE1 3d1+ -0.3254 1.1563 -1.1673 1.3991 -1.5723 -0.0479 0.2733 -0.2347 0.2389 0.4965 23 FE1 3d2+ -0.0051 0.0022 -0.0136 0.0479 -0.0410 0.0228 0.0441 -0.0137 -0.0125 0.0269 24 FE1 3d2+ 0.0325 0.0061 0.0941 -0.2942 0.1812 -0.1413 -0.2642 0.0835 0.0714 -0.1838 25 FE1 3d2+ 0.1212 -0.8282 -0.8531 1.2345 -1.2949 1.0651 1.3280 -0.6635 -0.3803 0.9172 26 FE1 4f0 -0.0039 -0.0190 -0.0244 -0.0065 0.0130 -0.0126 -0.0062 -0.0081 -0.0215 -0.0039 27 FE1 4f1+ -0.0003 -0.0346 0.0171 -0.0281 0.0199 0.0174 0.0007 -0.0032 -0.0010 0.0159 28 FE1 4f2+ -0.0175 0.0552 0.0045 0.0331 -0.0153 -0.0165 -0.0013 0.0034 0.0010 -0.0001 29 FE1 4f3+ 0.0195 0.0063 -0.0084 -0.0181 0.0163 0.0365 -0.0071 0.0223 0.0150 0.0028 30 FE2 1s -0.0623 -0.0802 -0.0510 0.0184 0.0184 -0.0033 -0.0338 0.0427 -0.0286 0.0009 31 FE2 1s -0.3965 -0.5179 -0.3300 0.1260 0.1212 -0.0315 -0.2488 0.3560 -0.2421 0.1133 32 FE2 1s 0.6725 0.8308 0.5054 -0.1636 -0.2164 0.0125 0.4067 -0.5602 0.4394 -0.1727 33 FE2 1s -1.3615 -2.4557 -1.5129 1.4827 0.4018 -2.2902 -1.2114 0.7002 -1.7059 0.6727 34 FE2 1s 3.4720 3.5159 0.9864 0.9793 4.7703 4.3756 1.1191 -14.9414 3.3203 -5.4558 35 FE2 1s -0.1031 0.0687 -0.0315 0.2285 0.3153 0.0320 -0.0910 -0.8523 -0.7365 0.0088 36 FE2 2px -0.0021 -0.0007 0.0074 0.0000 -0.0054 0.0059 -0.0052 -0.0060 -0.0073 0.0063 37 FE2 2px 0.0093 0.0597 -0.1744 -0.0118 0.0878 -0.0504 0.0375 0.0256 0.0244 -0.0037 38 FE2 2px 0.0050 -0.1380 0.3789 0.0350 -0.1969 0.1064 -0.0775 -0.0586 -0.0547 0.0167 39 FE2 2px -0.3104 1.0908 -1.5294 -0.1953 0.6904 -0.6521 0.0279 0.3934 0.2843 -0.1596 40 FE2 2px 0.2037 0.1709 -0.3203 -0.4145 0.1468 -0.2593 -0.0574 0.4667 0.4354 -0.4565 41 FE2 2pz -0.0002 0.0002 -0.0005 0.0004 -0.0032 -0.0040 0.0001 0.0188 0.0110 0.0462 42 FE2 2pz -0.0585 -0.0260 -0.0177 -0.0266 0.0543 0.0626 -0.0124 -0.0691 -0.0641 -0.0563 43 FE2 2pz 0.1647 0.0854 0.0509 0.0629 -0.1410 -0.1636 0.0470 0.1616 0.1823 0.1680 44 FE2 2pz -1.5399 -0.8431 -0.4459 0.0020 0.7841 -0.0749 -0.4835 -1.5218 -2.4975 -0.9176 45 FE2 2pz 0.3491 0.7993 0.2430 0.1987 1.3432 1.2197 -0.0322 -3.6282 -0.6329 -0.4125 46 FE2 3d0 0.0110 0.0112 -0.0077 0.0018 0.0149 0.0306 -0.0284 0.0285 -0.0433 -0.0001 47 FE2 3d0 -0.1219 -0.0850 0.0415 -0.0124 -0.0818 -0.2052 0.1704 -0.2211 0.2141 -0.0163 48 FE2 3d0 -0.5221 0.0876 -0.3941 0.0341 0.5528 1.0551 -1.4983 1.6823 -4.3320 0.0239 49 FE2 3d1+ 0.0618 -0.0007 -0.1034 0.0364 0.0030 -0.0249 0.0081 0.0081 0.0059 0.0059 50 FE2 3d1+ -0.3249 0.0464 0.4894 -0.1751 0.0138 0.0933 -0.0356 -0.0184 -0.0211 -0.0623 51 FE2 3d1+ -0.2675 0.8650 -2.5479 -0.0123 -0.6658 -0.0615 -0.6362 -0.2620 0.3809 0.1938 52 FE2 3d2+ 0.0513 -0.0055 -0.0223 0.0497 0.0388 -0.0150 0.0714 0.0272 -0.0117 -0.0057 53 FE2 3d2+ -0.2613 0.0527 0.0514 -0.2637 -0.2247 0.0774 -0.4200 -0.1495 0.0792 0.0190 54 FE2 3d2+ 0.2553 0.0294 0.4581 0.7119 1.7093 -0.3401 2.0681 0.7882 -0.3936 -0.3281 55 FE2 4f0 0.0211 0.0406 0.0175 0.0127 -0.0055 0.0028 -0.0001 -0.0051 -0.0367 0.0111 56 FE2 4f1+ -0.0163 0.0188 -0.0383 -0.0095 0.0075 0.0023 0.0016 -0.0012 0.0028 0.0033 57 FE2 4f2+ -0.0375 0.0256 -0.0547 -0.0204 0.0391 0.0009 0.0043 0.0047 0.0025 -0.0079 58 FE2 4f3+ -0.0439 -0.0213 -0.0078 -0.0285 0.0194 0.0456 -0.0061 -0.0030 -0.0159 -0.0157 59 H1 1s 0.0239 -0.0194 -0.0410 0.1234 0.0050 -0.1469 0.4591 -0.1131 -0.0521 0.2367 60 H1 1s 0.1093 0.3498 -0.0483 -0.7475 -0.1976 0.1974 -0.0456 0.0680 0.1223 -0.5360 61 H23 1s -0.1608 0.0516 0.2690 0.2666 -0.0623 -0.8964 -0.3693 -0.3953 0.1227 -0.0315 62 H23 1s 0.2548 1.2639 0.2305 -2.1536 -1.3541 1.5978 1.7313 0.7357 -0.1014 0.4169 63 O1 1s 0.2318 0.4013 0.5693 0.7449 -0.4235 -0.3061 -0.3840 0.0478 0.0079 -0.0784 64 O1 1s 0.4241 0.9568 1.4608 1.6113 -1.1402 -0.8563 -0.7767 0.0059 0.0329 -0.0561 65 O1 2px 0.0606 0.0443 -0.0068 0.0272 -0.0433 -0.0745 0.1456 -0.0314 -0.0077 0.0494 66 O1 2px -0.3283 -0.3698 -0.1014 -0.2098 0.3549 0.4576 -0.8076 0.1856 0.0412 -0.2404 67 O1 2px -0.1150 -0.5645 0.0767 0.9531 0.2050 -0.3774 -0.8102 0.0332 -0.0307 0.3314 68 O1 2pz 0.3445 -0.0786 0.0199 -0.0286 -0.0033 -0.0012 0.0213 -0.0311 0.0493 -0.0066 69 O1 2pz -1.2845 0.3970 -0.1776 0.1256 0.0385 -0.0816 -0.0557 0.1723 -0.2209 0.0123 70 O1 2pz 2.7593 0.6417 0.6438 -0.0009 2.1557 -0.0078 0.9980 -1.8322 3.2341 -1.7806 71 O1 3d0 0.0066 0.0652 -0.0034 -0.0667 -0.0041 0.0445 -0.0061 0.0123 -0.0055 -0.0032 72 O1 3d1+ 0.0682 -0.0506 -0.0034 0.0169 -0.0050 0.0254 0.0052 0.0276 0.0428 0.0045 73 O1 3d2+ 0.0241 0.0668 -0.0140 -0.0599 0.0081 0.0278 -0.0494 0.0082 -0.0011 0.0079 74 O23 1s 0.1406 -0.1646 -0.2121 0.6302 0.3727 -0.0721 -0.0209 -0.0728 -0.1597 -0.2172 75 O23 1s 0.3128 -0.5200 -0.6470 1.5351 0.9314 -0.6942 0.0405 -0.4045 -0.3218 -0.4714 76 O23 2px -0.0559 -0.0763 -0.0960 0.0527 0.0988 0.0665 -0.0270 -0.0105 -0.0537 -0.0460 77 O23 2px 0.1835 0.4752 0.5359 -0.1624 -0.6184 -0.4037 0.3961 -0.0760 0.1768 0.2347 78 O23 2px 0.0039 0.7426 1.0139 1.0306 -1.0550 0.8763 3.2298 0.0623 -0.9523 0.9050 79 O23 2py 0.0174 -0.1436 -0.0633 0.1356 0.1936 0.0968 -0.0809 0.0423 0.0089 0.0518 80 O23 2py -0.0710 0.8172 0.4013 -0.7870 -0.9721 -0.6790 0.4017 -0.3229 0.0387 -0.1544 81 O23 2py -0.1355 1.7915 0.6777 -3.1786 -0.9972 0.5964 -0.3468 0.0554 0.4957 0.8955 82 O23 2pz 0.0853 0.3126 -0.0521 0.0834 0.1124 0.0448 -0.0106 -0.1413 0.0693 0.0414 83 O23 2pz -0.4705 -1.3713 0.2536 -0.2535 -0.4421 -0.1077 0.0289 0.5325 -0.4459 -0.1867 84 O23 2pz 1.9290 1.9193 -0.2303 1.5829 0.8776 3.2110 0.3279 -7.2029 6.0538 -0.7703 85 O23 3d2- 0.0236 0.1190 0.1701 0.0393 -0.1131 0.1583 0.1632 0.0288 -0.0431 0.0490 86 O23 3d1- -0.0398 -0.0551 0.0382 0.0269 0.0989 -0.0076 0.0152 -0.0546 -0.1040 -0.0443 87 O23 3d0 -0.0548 0.0514 0.0611 -0.0615 0.0169 0.0727 0.0306 -0.0038 0.0023 0.0173 88 O23 3d1+ -0.0772 0.0308 -0.1539 0.0802 -0.1176 0.0477 -0.0255 -0.0981 -0.0445 0.0387 89 O23 3d2+ 0.0093 0.0120 0.1092 0.1968 -0.0883 -0.0988 0.0351 -0.0109 -0.0196 0.0181 90 N12 1s -0.0145 0.0551 -0.0088 -0.0648 -0.0737 0.0013 0.0240 0.2002 0.0356 -0.1095 91 N12 2px -0.3395 0.4621 0.2465 0.1652 0.1561 -0.1721 -0.1995 0.2210 0.1614 0.0015 92 N12 2px -0.2242 0.2151 0.5435 -0.3177 0.9240 0.1658 -0.5651 -0.1939 0.3141 -0.4918 93 N12 2py -0.1029 -0.1855 -0.1195 0.1836 -0.2121 0.3038 0.0465 -0.0209 0.0036 -0.1171 94 N12 2py 0.2197 -0.5207 -0.3984 0.6568 -0.1360 1.0299 0.2867 -0.6693 0.5769 0.1366 95 N12 2pz 0.2301 0.0212 -0.0542 -0.3159 -0.0470 -0.3698 0.0209 0.0447 -0.2540 -0.0024 96 N12 2pz 0.4557 0.0181 0.1750 -0.7368 0.3763 -0.7598 0.2430 -0.7011 -0.5554 0.4460 97 N3 1s 0.0019 0.0444 -0.0178 -0.0093 -0.0377 -0.0127 -0.0036 -0.0064 -0.0066 -0.0328 98 N3 2px 0.0061 0.0363 0.0249 -0.0522 0.0305 0.0357 -0.0075 -0.0483 0.0506 0.2340 99 N3 2px -0.0352 -0.1540 0.0294 0.0530 -0.0357 -0.1566 0.0821 0.1126 -0.1358 1.0550 100 N3 2pz -0.0043 -0.1172 0.0295 0.0395 0.1118 0.0385 0.0161 0.0492 -0.0269 0.0715 101 N3 2pz 0.0214 0.5626 -0.2930 -0.0887 -0.4907 -0.2986 0.1355 -0.6314 -0.2556 0.6684 102 N45 1s 0.0147 0.0339 0.0725 -0.0574 0.0048 0.0929 -0.0003 -0.1466 -0.0320 -0.3396 103 N45 2px 0.4678 -0.1541 0.2603 0.0035 -0.4314 0.0648 -0.4019 -0.1066 -0.0196 0.0843 104 N45 2px 0.3480 -0.0386 -0.6590 -0.0860 -0.6643 0.0392 -0.9142 0.3151 -0.3568 0.1065 105 N45 2py 0.2012 0.2433 0.1124 0.0815 0.2615 0.0529 0.1450 0.1830 -0.0863 -0.0838 106 N45 2py 0.0795 0.0415 0.1049 0.3204 0.8415 0.0464 0.2787 1.0194 -0.9944 0.2594 107 N45 2pz 0.4707 0.1148 0.1207 0.1511 0.0614 0.0519 -0.0741 0.3122 -0.2951 0.1573 108 N45 2pz 0.7616 0.2903 0.6159 0.1190 0.5720 0.5865 -0.3401 -0.0763 -0.6749 -0.6432 109 N6 1s 0.0133 0.0303 -0.0407 -0.0174 0.0158 0.0187 0.0543 -0.0396 0.0413 -0.2219 110 N6 2px -0.0602 -0.1905 0.2323 -0.0597 0.0484 -0.0836 0.0384 -0.0135 0.0159 -0.0513 111 N6 2px 0.0999 0.0088 0.0295 0.0698 0.3303 -0.2030 0.4713 -0.3557 0.4190 -0.0826 112 N6 2pz 0.0038 0.1914 -0.1713 0.0297 -0.1245 0.1031 -0.1562 0.0711 -0.0908 0.1618 113 N6 2pz 0.1218 0.4646 -0.6846 0.1875 0.0148 0.3538 -0.2845 -0.1980 -0.3688 -0.2356 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0051 0.0054 0.0000 -0.0045 -0.0022 -0.0004 -0.0031 0.0110 0.0203 0.0146 2 FE1 1s 0.1101 0.0625 0.0268 0.0301 -0.0451 -0.0254 -0.0070 -0.0602 -0.0472 -0.0385 3 FE1 1s -0.1996 -0.1309 -0.0612 -0.0483 0.0807 0.0508 0.0312 0.1303 0.1059 0.0962 4 FE1 1s 0.5096 0.6926 0.2452 0.1085 -0.1977 -0.5711 -0.5785 -1.2791 0.2870 -0.5208 5 FE1 1s -1.6949 -0.9323 0.0180 -2.6304 4.1769 1.0636 -2.4824 4.9249 1.6950 -3.7622 6 FE1 1s 0.5691 0.0243 -0.0573 0.1580 0.4469 -0.1018 0.1040 0.4309 -0.2960 -0.1570 7 FE1 2px -0.0008 0.0141 -0.0063 -0.0280 0.0022 -0.0430 0.0072 0.0157 0.0469 0.0168 8 FE1 2px -0.0058 -0.0028 0.0073 0.0070 0.0014 0.0015 0.0022 -0.0011 0.0100 -0.0007 9 FE1 2px 0.0115 0.0221 -0.0282 -0.0478 0.0011 -0.0612 0.0025 0.0260 0.0414 0.0279 10 FE1 2px -0.2357 -0.0575 0.1803 0.3506 -0.0751 -0.0409 0.3688 -0.1425 -0.3424 -0.1950 11 FE1 2px 0.3698 -0.1431 0.0691 -0.4313 0.0279 1.0280 -0.7135 -0.1764 0.6570 -1.2078 12 FE1 2pz -0.0295 0.0299 0.0041 -0.0299 -0.0147 -0.0093 -0.0281 0.0398 0.0549 -0.0467 13 FE1 2pz 0.0234 -0.0215 -0.0108 0.0087 -0.0034 -0.0014 -0.0005 0.0055 0.0186 -0.0109 14 FE1 2pz -0.0754 0.0881 0.0367 -0.0588 -0.0075 -0.0084 -0.0388 0.0315 0.0121 -0.0352 15 FE1 2pz 0.0355 -0.7410 -0.2010 0.2544 0.0044 0.1296 0.4272 0.0574 -0.4423 0.2957 16 FE1 2pz -1.4580 -0.0822 -0.3374 0.2159 -1.7195 -0.3657 1.2057 -0.9543 0.1080 1.6996 17 FE1 3d0 0.0014 -0.0022 -0.0016 0.0017 0.0041 -0.0002 -0.0039 -0.0049 0.0063 0.0001 18 FE1 3d0 -0.0187 0.0099 0.0182 -0.0433 -0.0182 -0.0076 0.0191 0.0535 -0.0661 0.0083 19 FE1 3d0 1.4171 0.6571 -0.2204 1.4204 -0.2178 0.3855 0.0110 -1.0030 1.6049 0.1800 20 FE1 3d1+ 0.0128 -0.0181 -0.0061 0.0007 -0.0057 0.0012 -0.0023 -0.0061 -0.0083 -0.0101 21 FE1 3d1+ -0.0684 0.1138 0.0146 -0.0061 0.0239 -0.0227 -0.0209 0.0454 0.0319 0.0550 22 FE1 3d1+ -0.4763 -0.2617 -0.1958 -0.4288 0.1720 0.5240 0.6756 -0.1961 0.2200 0.1788 23 FE1 3d2+ -0.0150 0.0136 0.0044 -0.0140 0.0019 -0.0002 0.0053 0.0045 0.0034 0.0025 24 FE1 3d2+ 0.1069 -0.0838 -0.0195 0.0787 -0.0163 -0.0355 -0.0354 -0.0172 -0.0133 -0.0124 25 FE1 3d2+ -0.6067 0.0802 0.1048 -0.2836 0.1433 1.4739 0.4386 -0.5217 -0.0784 -0.5090 26 FE1 4f0 -0.0196 0.0038 0.0013 -0.0088 -0.0005 -0.0048 0.0006 0.0012 0.0022 0.0005 27 FE1 4f1+ -0.0104 0.0001 0.0025 0.0125 0.0012 0.0068 0.0053 -0.0042 0.0019 -0.0023 28 FE1 4f2+ -0.0013 -0.0022 -0.0097 0.0046 0.0012 -0.0001 0.0031 -0.0027 0.0044 -0.0021 29 FE1 4f3+ 0.0007 0.0029 0.0001 0.0031 0.0026 0.0038 0.0030 0.0027 0.0053 0.0052 30 FE2 1s -0.0083 -0.0012 0.0004 -0.0047 -0.0154 0.0052 0.0019 -0.0029 0.0038 0.0171 31 FE2 1s 0.0326 -0.0263 -0.0126 -0.0086 0.1448 -0.0384 -0.0279 -0.0092 -0.0030 -0.0306 32 FE2 1s -0.0220 0.0529 0.0125 0.0265 -0.2796 0.0831 0.0730 0.0364 0.0076 0.0742 33 FE2 1s -0.5515 0.1683 0.1782 -0.7019 0.7936 -0.6034 -0.6830 -0.1129 0.0200 -1.1470 34 FE2 1s 0.1406 0.8812 0.1102 1.9593 -5.3101 -0.4185 1.6891 -4.8567 -0.1033 3.2286 35 FE2 1s 0.1113 -0.0897 -0.1288 0.2181 -0.1206 -0.3426 0.5708 -0.3402 -0.4238 0.6318 36 FE2 2px 0.0105 0.0152 -0.0036 -0.0075 0.0027 -0.0338 0.0284 -0.0204 -0.0082 -0.0307 37 FE2 2px -0.0077 -0.0021 -0.0110 -0.0014 0.0004 0.0000 -0.0005 -0.0015 -0.0011 -0.0123 38 FE2 2px 0.0227 0.0196 0.0252 -0.0017 0.0020 -0.0431 0.0378 -0.0250 -0.0071 -0.0045 39 FE2 2px -0.0964 -0.1037 -0.4335 0.0808 -0.0434 -0.1808 0.0844 0.1800 0.0056 0.1608 40 FE2 2px -0.2302 -0.4915 0.6045 0.0412 -0.1339 -0.1530 -0.4766 -0.1619 -0.0213 0.1105 41 FE2 2pz 0.0578 -0.0037 0.0001 0.0141 0.0419 0.0106 0.0178 0.0614 -0.0659 -0.0208 42 FE2 2pz -0.0519 -0.0010 0.0020 -0.0049 0.0104 -0.0049 -0.0015 -0.0015 -0.0186 -0.0029 43 FE2 2pz 0.1790 0.0042 -0.0097 0.0302 0.0150 0.0287 0.0319 0.0919 -0.0302 -0.0225 44 FE2 2pz -1.5039 -0.1458 0.1381 -0.5296 -0.1970 -0.3539 -0.2209 -0.5834 0.0429 -0.0654 45 FE2 2pz 0.7948 -0.2428 0.1234 0.7062 -0.3815 -0.5896 0.5395 -1.6728 -0.9747 0.9953 46 FE2 3d0 -0.0117 0.0016 0.0038 -0.0051 -0.0113 -0.0006 -0.0028 -0.0005 0.0006 -0.0030 47 FE2 3d0 0.0592 -0.0203 -0.0230 0.0307 0.0377 -0.0069 0.0062 -0.0446 -0.0061 0.0526 48 FE2 3d0 -1.4039 -0.2681 0.0267 -0.6438 0.3316 0.1589 0.3269 1.7047 -0.1641 -1.2858 49 FE2 3d1+ -0.0092 0.0112 -0.0245 -0.0075 0.0036 0.0081 -0.0016 -0.0032 -0.0056 0.0064 50 FE2 3d1+ 0.0559 -0.0786 0.1348 0.0617 -0.0284 -0.0651 -0.0108 0.0343 0.0237 -0.0290 51 FE2 3d1+ -0.0730 0.0937 -0.2931 -0.8932 0.1698 0.4991 0.6504 -0.3794 0.3018 -0.0383 52 FE2 3d2+ -0.0017 0.0104 -0.0179 -0.0045 0.0006 0.0010 -0.0046 -0.0032 -0.0052 0.0047 53 FE2 3d2+ 0.0116 -0.0653 0.1112 0.0029 -0.0052 -0.0092 0.0557 0.0078 0.0439 -0.0314 54 FE2 3d2+ -0.0811 0.0949 -0.4485 0.6423 -0.1428 -0.0166 -1.3285 0.4815 -0.4329 0.2773 55 FE2 4f0 0.0060 -0.0082 0.0003 0.0019 0.0024 0.0028 0.0010 0.0039 -0.0057 0.0003 56 FE2 4f1+ -0.0070 -0.0014 -0.0143 0.0135 -0.0016 -0.0013 -0.0101 0.0046 -0.0029 0.0015 57 FE2 4f2+ 0.0068 0.0000 -0.0012 -0.0129 0.0013 0.0080 0.0020 -0.0010 -0.0005 0.0005 58 FE2 4f3+ -0.0119 -0.0013 0.0000 0.0007 -0.0034 0.0030 0.0040 0.0048 -0.0018 0.0009 59 H1 1s -0.1429 0.1443 -0.1936 0.0347 -0.0532 -0.3193 0.0301 -0.1791 0.0959 -0.2933 60 H1 1s 0.6936 -0.7488 0.8573 -0.2308 0.2219 1.9391 -0.4435 0.8768 -0.5889 1.5742 61 H23 1s 0.0985 -0.0227 0.3185 -0.2115 0.0591 0.1312 -0.3470 -0.0851 0.1300 -0.0905 62 H23 1s -0.0302 -0.3382 -1.5706 0.9598 -0.5220 -0.9961 2.2227 0.5311 -1.0216 0.9999 63 O1 1s -0.0441 0.0362 -0.0524 0.0585 -0.0054 -0.2167 0.2051 0.0964 0.2062 -0.0106 64 O1 1s -0.1337 0.1391 -0.2310 0.1985 -0.0489 -0.9179 0.6188 0.1238 0.6122 -0.2067 65 O1 2px -0.0069 0.0069 -0.0301 0.0116 -0.0035 0.0184 0.0014 0.0117 -0.0016 0.0168 66 O1 2px -0.0356 0.0286 0.0859 -0.0213 -0.0001 -0.2440 0.0060 -0.1520 0.0696 -0.2589 67 O1 2px -0.8721 1.0404 -1.1608 0.4427 -0.2440 -2.5450 1.2190 -0.5972 0.6802 -1.1762 68 O1 2pz 0.0159 0.0076 0.0094 0.0089 -0.0135 0.0114 0.0169 -0.0167 -0.0311 -0.0159 69 O1 2pz -0.0582 -0.0451 -0.0753 -0.0424 0.1075 -0.0699 -0.1170 0.0810 0.2406 0.1337 70 O1 2pz 1.2296 0.3976 -0.1603 1.3879 -1.1428 -0.6180 -0.3635 -1.1385 -0.4184 0.9487 71 O1 3d0 0.0281 0.0201 -0.0007 -0.0278 0.0062 -0.0296 0.0142 -0.0059 0.0089 -0.0019 72 O1 3d1+ 0.0175 0.0105 -0.0136 0.0007 0.0004 0.0097 -0.0093 0.0096 -0.0055 -0.0121 73 O1 3d2+ 0.0330 0.0030 -0.0040 -0.0101 0.0074 0.0094 0.0133 0.0090 -0.0166 0.0229 74 O23 1s 0.0577 0.0632 -0.0539 0.1549 -0.0117 0.3031 -0.0314 0.1298 0.1512 -0.2328 75 O23 1s 0.1592 0.1872 0.0352 0.2027 0.0209 0.9876 -0.4030 0.2462 0.4379 -0.6950 76 O23 2px 0.0646 0.0375 0.0331 -0.0209 0.0290 0.0113 -0.0097 -0.0018 -0.0138 0.0139 77 O23 2px -0.1924 -0.2300 -0.1824 0.1974 -0.1387 -0.0080 0.0946 0.0518 0.0022 -0.0010 78 O23 2px 0.1465 0.3237 -1.2365 0.7219 -0.0954 -0.7060 1.6766 0.4045 -1.5539 1.3055 79 O23 2py -0.0739 0.0436 -0.0030 0.0071 0.0251 -0.0061 -0.0467 -0.0303 0.0165 -0.0254 80 O23 2py 0.4141 -0.2736 -0.0956 0.0380 -0.1666 -0.0320 0.4094 0.1961 -0.1890 0.2133 81 O23 2py 0.5123 -0.5335 -1.1597 0.8230 -0.2944 -1.7303 2.2284 0.2694 -1.0983 1.2930 82 O23 2pz 0.0409 0.0427 -0.0035 -0.0140 -0.0192 -0.0061 -0.0026 0.0481 0.0020 -0.0076 83 O23 2pz -0.1788 -0.2513 -0.0093 0.1285 0.1655 0.0275 0.0346 -0.3438 0.0118 0.0841 84 O23 2pz 2.2652 1.5322 0.2006 1.0295 -1.7130 0.8496 0.7518 -2.3141 1.1342 0.6197 85 O23 3d2- 0.0129 -0.0329 -0.0104 0.0545 0.0048 0.0136 0.0140 0.0205 -0.0332 0.0347 86 O23 3d1- 0.0206 -0.0053 -0.0307 0.0304 -0.0008 -0.0199 -0.0316 -0.0110 -0.0076 0.0128 87 O23 3d0 -0.0144 -0.0213 0.0173 0.0273 0.0050 0.0388 -0.0267 0.0027 -0.0116 0.0022 88 O23 3d1+ -0.0328 -0.0041 0.0045 -0.0346 0.0092 0.0407 0.0493 -0.0301 0.0112 -0.0090 89 O23 3d2+ -0.0392 0.0291 -0.0158 0.0094 0.0040 -0.0246 0.0027 -0.0014 0.0131 0.0058 90 N12 1s -0.1680 1.2023 0.4699 0.2953 -0.1274 0.0925 0.0083 -0.1950 -0.3552 -0.0337 91 N12 2px -0.2489 -0.1587 -0.1104 0.1362 -0.0670 0.3591 0.1290 -0.3183 -0.4120 -0.3211 92 N12 2px 0.8385 0.4792 0.2135 0.1658 0.0386 -1.1048 -0.3868 0.6705 0.9198 0.9179 93 N12 2py 0.1399 0.2358 0.1731 -0.2609 -0.0699 -0.3189 -0.2023 0.1832 -0.2143 0.0442 94 N12 2py -0.0866 -0.1793 -0.2605 0.7258 0.0564 1.0300 0.6212 -0.8410 0.5673 -0.1353 95 N12 2pz -0.0832 0.1797 -0.0216 0.3839 0.1167 0.2143 0.2374 -0.0493 0.4859 0.1873 96 N12 2pz 0.1828 -0.1645 0.2988 -0.8283 -0.2430 -0.7128 -0.6135 0.2210 -1.8049 -0.4089 97 N3 1s 0.0250 0.0043 -0.0014 0.0103 0.0019 0.0368 -0.0293 0.0243 0.0446 -0.0163 98 N3 2px -0.0864 0.0942 0.1391 -0.0616 0.0879 0.0286 0.0258 0.1001 0.1715 0.2172 99 N3 2px -0.8132 0.0655 0.1942 -0.4279 0.1185 -0.0115 0.2356 0.2617 -0.2311 0.1506 100 N3 2pz -0.0746 0.0739 0.0396 0.0055 0.0400 -0.0090 0.0510 0.0830 0.0977 0.1546 101 N3 2pz -0.0773 -0.0754 0.2040 -0.4374 0.0817 0.2587 -0.1185 -0.0374 -0.2092 -0.2820 102 N45 1s -0.3732 0.3306 -0.6191 -0.3570 1.0362 0.0449 -0.2015 -0.1269 -0.1069 0.0571 103 N45 2px -0.1630 -0.0297 -0.0592 0.2154 0.0019 -0.0020 -0.3607 0.0770 0.0282 -0.0015 104 N45 2px 0.1730 0.0562 0.0248 -0.7457 0.2679 0.1613 1.1801 -0.0746 -0.0593 -0.1344 105 N45 2py 0.1350 0.0339 0.0817 -0.3645 0.2020 -0.0101 0.1770 -0.4070 0.0325 0.1298 106 N45 2py -0.3441 -0.0422 -0.3675 0.7069 -0.0954 -0.0198 -0.6751 1.3854 -0.2434 -0.4901 107 N45 2pz 0.1565 -0.1039 0.2339 -0.2292 -0.0777 -0.0417 -0.0280 -0.4888 0.0777 0.1619 108 N45 2pz -0.6936 0.1908 -0.2300 0.4303 -0.3204 0.1255 0.0857 1.5160 -0.0639 -0.6787 109 N6 1s -0.2784 -0.3122 0.6344 0.2738 0.4187 -0.2793 0.0866 0.0517 0.0063 -0.1439 110 N6 2px 0.0944 0.0728 -0.0223 -0.1810 -0.0767 0.1214 0.1517 0.1041 0.0588 -0.1171 111 N6 2px -0.0148 0.0415 -0.2092 0.4009 -0.0311 -0.2470 -0.3793 -0.3871 -0.1333 0.4848 112 N6 2pz -0.0532 -0.0533 -0.1169 0.1663 -0.0435 -0.1039 -0.3071 -0.1999 -0.0655 0.2059 113 N6 2pz -0.1565 0.2456 0.0208 -0.5271 -0.0699 0.4025 0.8596 0.6224 0.2445 -0.5925 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0038 0.0309 0.0280 -0.0323 0.0009 0.0099 0.0025 0.0360 -0.1405 -0.6957 2 FE1 1s 0.0008 -0.0108 -0.0009 -0.0092 -0.0002 0.0228 -0.0183 0.0555 -0.1342 -0.7050 3 FE1 1s 0.0013 0.0471 0.0465 -0.0084 0.0018 -0.0417 0.0364 -0.0744 0.0735 0.4298 4 FE1 1s -0.0493 -0.2922 -0.3875 -0.1270 0.0224 0.1987 -0.0912 0.2341 0.4588 -0.3794 5 FE1 1s -0.8597 3.1853 -1.7675 0.9877 -0.4286 1.3072 -0.1319 1.5254 -7.2137 0.6374 6 FE1 1s -0.0003 0.0280 0.2931 -0.2836 -0.0200 0.1518 0.1776 0.2250 -1.2748 0.1286 7 FE1 2px 0.0030 -0.1214 0.0517 0.4594 0.4049 -0.4606 0.6228 0.7467 0.0672 -0.0028 8 FE1 2px 0.0019 -0.0629 0.0314 0.2888 0.2744 -0.3140 0.4284 0.5339 0.0564 -0.0026 9 FE1 2px -0.0042 0.0015 -0.0143 -0.1268 -0.1542 0.1832 -0.2569 -0.3531 -0.0517 0.0026 10 FE1 2px 0.1923 0.6384 -0.2539 0.2607 -0.0965 -0.2096 0.2443 0.3250 0.2081 -0.0300 11 FE1 2px 0.0022 1.2059 2.0096 -0.8225 -0.1712 0.1338 0.0962 0.7621 1.3141 -0.0778 12 FE1 2pz -0.0119 0.1248 -0.1286 -0.5344 0.1385 -0.5194 0.7206 -0.6478 0.0476 0.0055 13 FE1 2pz -0.0028 0.0664 -0.0784 -0.3492 0.0959 -0.3610 0.5030 -0.4661 0.0370 0.0106 14 FE1 2pz -0.0066 -0.0052 0.0308 0.1834 -0.0600 0.2277 -0.3110 0.3131 -0.0342 -0.0206 15 FE1 2pz -0.0306 -0.2961 -0.0466 -0.1676 0.1270 -0.5654 0.2261 -0.4959 0.1585 -0.0231 16 FE1 2pz 0.1564 -1.1781 0.8320 -0.0996 0.1224 -0.3920 -0.2098 -0.6354 3.4691 -0.2971 17 FE1 3d0 0.0011 0.0033 -0.0047 -0.0016 0.0009 -0.0033 0.0014 -0.0017 -0.0016 -0.0022 18 FE1 3d0 -0.0026 -0.0115 0.0285 -0.0019 -0.0063 0.0440 0.0146 0.0148 0.0061 0.0293 19 FE1 3d0 0.0534 -0.0036 -0.3024 -0.0790 0.0251 0.0917 -0.2063 0.2555 0.1340 0.0052 20 FE1 3d1+ 0.0022 0.0025 0.0002 0.0060 -0.0044 -0.0019 0.0010 -0.0030 -0.0006 -0.0002 21 FE1 3d1+ -0.0132 -0.0251 0.0266 0.0229 0.0292 0.0030 0.0003 -0.0202 -0.0096 0.0016 22 FE1 3d1+ 0.0879 -0.3686 -0.3938 0.1605 0.0729 0.0193 -0.0940 -0.3082 -0.3348 0.0155 23 FE1 3d2+ 0.0016 -0.0051 -0.0028 0.0001 0.0007 0.0002 -0.0005 -0.0002 -0.0025 0.0005 24 FE1 3d2+ -0.0154 0.0312 0.0005 -0.0356 -0.0089 0.0045 -0.0027 0.0243 0.0212 -0.0030 25 FE1 3d2+ 0.2103 0.1361 0.4215 0.0897 -0.0050 -0.0702 0.1255 0.0411 0.1290 0.0022 26 FE1 4f0 -0.0003 0.0003 0.0009 -0.0034 0.0008 -0.0051 -0.0011 -0.0014 0.0011 -0.0054 27 FE1 4f1+ 0.0020 0.0043 0.0004 0.0083 -0.0038 -0.0020 0.0012 -0.0054 -0.0017 -0.0001 28 FE1 4f2+ -0.0018 0.0020 -0.0012 -0.0040 0.0013 0.0014 -0.0015 0.0017 0.0023 -0.0003 29 FE1 4f3+ 0.0014 0.0007 0.0020 -0.0008 -0.0001 0.0017 -0.0021 0.0030 0.0001 -0.0021 30 FE2 1s -0.0059 0.0048 0.0078 -0.0238 0.0059 -0.0119 0.0009 0.0146 -0.1798 -1.5555 31 FE2 1s 0.0027 -0.0007 -0.0018 -0.0077 0.0081 -0.0361 -0.0205 0.0048 -0.1736 -1.6087 32 FE2 1s -0.0093 0.0111 0.0195 -0.0143 -0.0091 0.0620 0.0386 0.0166 0.0891 1.0261 33 FE2 1s -0.2079 0.0240 -0.3532 0.0610 0.0078 -0.1755 -0.0477 -0.0822 -0.2299 -0.9352 34 FE2 1s 0.2896 -3.0653 0.5111 -0.3742 0.4748 -1.4493 -0.4280 -1.5798 7.7793 -0.3036 35 FE2 1s 0.3385 -0.0006 0.9137 -0.2022 -0.0577 -0.1047 0.1090 -0.1076 0.7112 -0.0616 36 FE2 2px -0.0820 0.1307 0.1036 -0.0203 1.1533 0.2853 -0.2345 -0.2266 -0.0462 0.0055 37 FE2 2px -0.0186 0.0634 0.0626 -0.0163 0.7940 0.1984 -0.1646 -0.1622 -0.0381 0.0039 38 FE2 2px -0.0670 0.0146 -0.0212 0.0161 -0.4748 -0.1236 0.1050 0.1093 0.0351 -0.0027 39 FE2 2px 0.5616 -0.0605 -0.5592 0.0225 0.3584 0.1629 -0.2210 -0.2430 -0.0995 -0.0113 40 FE2 2px -0.5391 -2.9827 0.3025 -0.2936 0.2368 -0.0057 0.0041 -0.4279 -1.4866 0.1523 41 FE2 2pz 0.0021 -0.0175 0.0684 -0.0740 0.0878 -0.9797 -0.7517 0.0129 0.0434 -0.0125 42 FE2 2pz 0.0037 -0.0095 0.0431 -0.0487 0.0610 -0.6804 -0.5252 0.0095 0.0334 -0.0214 43 FE2 2pz -0.0096 0.0038 -0.0191 0.0262 -0.0385 0.4239 0.3267 -0.0018 -0.0287 0.0475 44 FE2 2pz -0.0668 -0.0917 -0.0410 -0.0876 0.0798 -0.7294 -0.2663 -0.2350 0.1265 -0.3181 45 FE2 2pz 0.1780 -1.6172 0.4745 0.0235 0.1357 -0.2873 0.0931 -0.8638 3.7010 -0.4563 46 FE2 3d0 -0.0021 -0.0008 -0.0022 0.0006 -0.0006 0.0037 0.0011 0.0012 0.0005 0.0045 47 FE2 3d0 0.0264 0.0113 0.0223 -0.0201 0.0071 -0.0351 0.0140 -0.0224 -0.0066 -0.0098 48 FE2 3d0 -0.7121 -0.3288 -0.3489 0.2784 -0.0229 -0.1181 -0.1392 -0.1585 0.0260 -0.2581 49 FE2 3d1+ -0.0111 -0.0056 0.0003 0.0018 0.0027 -0.0009 0.0018 0.0004 -0.0015 0.0000 50 FE2 3d1+ 0.0795 0.0245 -0.0146 -0.0168 -0.0208 0.0081 -0.0141 -0.0039 0.0066 -0.0004 51 FE2 3d1+ 0.0447 -0.7529 0.0297 0.0047 0.1360 0.0403 -0.0724 -0.2675 -0.3594 0.0267 52 FE2 3d2+ -0.0094 -0.0008 -0.0026 -0.0016 0.0015 0.0004 -0.0004 0.0012 -0.0009 0.0003 53 FE2 3d2+ 0.0495 0.0055 0.0180 0.0073 -0.0156 -0.0020 0.0000 -0.0100 0.0040 -0.0013 54 FE2 3d2+ 0.2158 -0.7904 -0.0769 -0.2087 0.2270 0.0812 -0.0415 -0.0312 -0.3066 0.0392 55 FE2 4f0 -0.0001 -0.0018 -0.0004 0.0009 0.0009 -0.0066 -0.0003 -0.0050 0.0022 0.0029 56 FE2 4f1+ -0.0004 0.0028 -0.0037 -0.0004 -0.0018 0.0006 -0.0014 -0.0009 0.0011 -0.0003 57 FE2 4f2+ 0.0016 0.0009 0.0009 -0.0016 -0.0046 -0.0002 -0.0004 0.0005 0.0016 -0.0003 58 FE2 4f3+ -0.0014 -0.0011 0.0010 0.0002 -0.0004 0.0009 0.0011 0.0003 -0.0034 -0.0036 59 H1 1s 0.0510 -0.0169 -0.1198 0.0120 0.0199 -0.0055 -0.0252 0.0193 0.0222 -0.0055 60 H1 1s -0.3937 -0.2456 1.2090 -0.1142 0.0894 0.0199 0.2557 -0.0955 -0.2138 0.1807 61 H23 1s -0.1806 -0.0402 0.0063 0.0201 -0.0292 -0.0033 -0.0267 -0.0177 0.0465 -0.0004 62 H23 1s 1.2314 0.5823 -0.2005 -0.1107 -0.0484 0.0373 0.1533 0.0008 -0.2158 0.2428 63 O1 1s -0.1616 0.0763 -0.0874 0.0214 -0.0450 0.0025 -0.0168 -0.0126 0.0194 0.0456 64 O1 1s -0.3919 0.2966 -0.4208 0.0805 -0.1934 0.0174 -0.0467 -0.0728 0.0933 0.1194 65 O1 2px -0.0140 -0.0046 0.0064 0.0179 0.0269 -0.0052 0.0026 0.0032 0.0009 0.0145 66 O1 2px 0.1220 0.0453 -0.1450 -0.0539 -0.0852 0.0012 -0.0809 0.0467 0.0166 -0.1485 67 O1 2px 0.4824 1.1870 -2.5279 0.6816 -0.1417 -0.0878 -0.3980 -0.0191 0.4045 -0.2868 68 O1 2pz -0.0244 0.0123 -0.0024 -0.0037 -0.0006 -0.0063 0.0024 0.0016 -0.0060 0.0041 69 O1 2pz 0.2007 -0.0784 0.0224 0.0055 0.0438 0.0177 -0.0512 -0.0896 0.0391 -0.0427 70 O1 2pz -0.3807 -1.0151 -0.5782 -0.4421 0.2525 -0.0645 -0.1356 -0.0959 -0.3225 0.1581 71 O1 3d0 -0.0134 -0.0054 0.0048 0.0002 -0.0002 -0.0020 -0.0093 0.0054 -0.0003 -0.0019 72 O1 3d1+ -0.0038 0.0206 0.0081 -0.0017 -0.0021 0.0055 0.0013 0.0085 0.0095 0.0068 73 O1 3d2+ 0.0004 -0.0037 0.0064 0.0020 0.0061 -0.0001 0.0033 -0.0007 -0.0020 0.0094 74 O23 1s 0.0020 -0.1414 0.0531 -0.0458 0.0401 0.0127 0.0199 0.0165 -0.0080 0.1039 75 O23 1s -0.0956 -0.5074 0.2162 -0.1395 0.1814 0.0566 0.1390 0.0174 0.0152 0.2957 76 O23 2px 0.0117 0.0244 -0.0556 0.0077 0.0171 0.0000 0.0061 0.0072 0.0007 -0.0151 77 O23 2px -0.0025 -0.0930 0.2476 -0.0553 -0.0630 0.0168 0.0424 -0.0563 -0.0072 0.1450 78 O23 2px 1.4873 1.3866 -1.8461 0.5412 -0.0339 -0.0310 0.0657 -0.1804 -0.1131 0.1432 79 O23 2py -0.0304 -0.0227 0.0334 0.0016 0.0200 -0.0009 0.0147 0.0012 -0.0103 -0.0239 80 O23 2py 0.2640 0.1466 -0.1450 -0.0344 -0.0465 0.0322 0.0542 -0.0368 0.0456 0.2388 81 O23 2py 0.9408 0.9866 -0.0927 0.0346 -0.1353 0.0112 0.2461 -0.0871 -0.1960 0.2849 82 O23 2pz 0.0331 0.0068 0.0057 -0.0074 0.0025 -0.0068 0.0000 -0.0027 -0.0032 0.0070 83 O23 2pz -0.1812 0.0118 -0.0079 0.0176 -0.0301 -0.0837 0.0332 0.0146 0.0531 -0.0791 84 O23 2pz 1.1774 0.8989 0.7083 -0.2773 -0.0802 -0.3360 0.0883 0.2423 1.3907 0.1334 85 O23 3d2- 0.0082 0.0157 -0.0099 0.0087 -0.0123 -0.0009 0.0014 -0.0099 -0.0035 0.0162 86 O23 3d1- 0.0045 0.0182 0.0088 -0.0050 -0.0023 -0.0103 0.0050 0.0067 0.0130 -0.0145 87 O23 3d0 0.0111 0.0021 -0.0015 0.0052 -0.0016 -0.0056 -0.0163 0.0079 -0.0007 -0.0038 88 O23 3d1+ 0.0050 0.0122 0.0145 0.0080 0.0040 -0.0012 -0.0050 -0.0190 0.0040 -0.0081 89 O23 3d2+ -0.0136 0.0202 -0.0444 0.0130 -0.0094 -0.0008 -0.0065 -0.0067 0.0011 -0.0098 90 N12 1s 0.0422 -0.0493 0.2361 0.0256 -0.0279 0.0206 -0.0027 -0.0115 0.1792 -0.0143 91 N12 2px 0.0305 0.0227 -0.0115 -0.1989 0.0316 0.0107 0.0261 0.1490 0.0336 -0.0040 92 N12 2px -0.0395 -0.0378 -0.2804 0.5622 -0.0746 -0.0653 -0.0909 -0.4567 -0.1339 -0.0101 93 N12 2py 0.0128 0.0089 0.0394 -0.0272 -0.0091 0.0085 0.0093 0.0110 0.0341 -0.0065 94 N12 2py 0.0154 -0.1153 -0.3142 0.1380 0.0706 -0.1381 0.0155 -0.0782 -0.1461 -0.0097 95 N12 2pz -0.0328 -0.0570 0.1271 0.0861 -0.0055 -0.0243 -0.0008 -0.0890 0.0703 -0.0080 96 N12 2pz 0.0767 0.1389 -0.4899 -0.1528 0.0231 -0.0015 0.1184 0.1892 -0.4543 0.0324 97 N3 1s 0.0200 0.1055 0.0682 -0.1380 -0.0240 0.0068 0.0140 0.0871 0.0775 -0.0416 98 N3 2px -0.0800 -0.0940 -0.2731 -0.5833 0.0811 0.0970 -0.0704 0.4253 0.1054 0.0152 99 N3 2px 0.0301 0.0076 0.1473 0.6920 -0.0853 -0.0662 0.0732 -0.4821 -0.2260 0.0121 100 N3 2pz -0.0230 -0.0505 -0.1348 -0.3115 0.0344 0.0459 -0.0342 0.1997 0.0749 -0.0050 101 N3 2pz 0.0013 0.1371 0.3203 0.2018 -0.0454 -0.0253 0.0688 -0.1830 -0.1488 0.0111 102 N45 1s 0.0574 -0.1187 0.0543 -0.0426 -0.0005 -0.0312 -0.0153 -0.0023 -0.2218 0.0174 103 N45 2px 0.6355 -0.2225 0.0202 -0.0489 0.0642 0.0206 -0.0023 -0.0103 -0.0496 0.0024 104 N45 2px -1.5018 0.7792 -0.2281 0.2760 -0.2324 -0.0135 0.0168 -0.0025 0.2802 -0.0929 105 N45 2py -0.0045 0.0557 0.0223 -0.0075 -0.0101 -0.0058 0.0075 -0.0040 -0.0483 0.0038 106 N45 2py -0.0005 -0.1496 -0.2216 0.0987 0.0810 0.1447 -0.0205 0.0029 0.2512 -0.1349 107 N45 2pz 0.3960 -0.0076 -0.0327 0.0075 0.0176 -0.0207 -0.0144 -0.0303 0.0891 -0.0112 108 N45 2pz -1.1172 -0.1229 0.0328 -0.0530 -0.0774 -0.0317 -0.0167 0.1420 -0.5603 0.1180 109 N6 1s 0.1209 0.2742 0.0300 0.0066 -0.0089 -0.0167 -0.0035 0.0462 0.0026 -0.0031 110 N6 2px 0.1480 -0.1512 -0.0251 -0.0010 0.0231 0.0061 -0.0128 -0.0239 -0.0143 0.0013 111 N6 2px -0.1761 0.6050 0.0305 -0.0369 -0.0251 -0.0569 0.0013 0.0929 0.0924 0.0551 112 N6 2pz -0.2143 0.0332 0.0361 -0.0021 -0.0030 -0.0173 0.0033 -0.0031 0.0281 -0.0013 113 N6 2pz 0.4126 0.1391 -0.1970 0.0566 0.0270 0.0229 -0.0666 0.0134 -0.1146 0.0312 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5686 0.0101 -0.0674 2 FE1 1s -1.6329 -0.0006 -0.0841 3 FE1 1s 1.0557 0.0261 0.0745 4 FE1 1s -1.0541 -0.2063 -0.4164 5 FE1 1s 1.1425 1.1755 7.0427 6 FE1 1s -0.1489 0.1808 4.9464 7 FE1 2px 0.0001 -0.0109 0.0014 8 FE1 2px -0.0004 -0.0105 0.0009 9 FE1 2px 0.0015 0.0045 -0.0006 10 FE1 2px -0.0179 0.0015 0.0426 11 FE1 2px 0.0163 0.8902 0.1884 12 FE1 2pz 0.0017 0.0468 -0.0129 13 FE1 2pz 0.0121 0.0530 -0.0117 14 FE1 2pz -0.0414 -0.0707 0.0143 15 FE1 2pz 0.4794 0.3583 -0.1525 16 FE1 2pz -0.1410 -0.3184 -3.8409 17 FE1 3d0 0.0099 0.0032 0.0007 18 FE1 3d0 -0.0536 -0.0160 -0.0016 19 FE1 3d0 -0.3358 -0.1572 -0.2432 20 FE1 3d1+ 0.0000 -0.0055 0.0004 21 FE1 3d1+ -0.0009 0.0463 -0.0021 22 FE1 3d1+ 0.0166 -0.5579 -0.0086 23 FE1 3d2+ 0.0001 0.0037 0.0004 24 FE1 3d2+ 0.0002 -0.0316 -0.0034 25 FE1 3d2+ -0.0110 0.3743 0.0655 26 FE1 4f0 0.0011 0.0009 0.0002 27 FE1 4f1+ -0.0002 -0.0002 0.0003 28 FE1 4f2+ 0.0001 -0.0016 0.0001 29 FE1 4f3+ -0.0034 -0.0006 -0.0007 30 FE2 1s 0.7186 0.0731 0.0194 31 FE2 1s 0.7624 0.0927 0.0308 32 FE2 1s -0.5117 -0.0801 -0.0369 33 FE2 1s 0.5727 0.1068 0.3570 34 FE2 1s -1.0432 -1.1892 -7.0515 35 FE2 1s 0.1854 -0.1281 -4.9133 36 FE2 2px 0.0028 -0.0367 -0.0062 37 FE2 2px 0.0026 -0.0347 -0.0052 38 FE2 2px -0.0026 0.0385 0.0047 39 FE2 2px 0.0082 -0.3297 0.0033 40 FE2 2px 0.0077 -0.5740 -0.3112 41 FE2 2pz -0.0052 -0.0022 0.0019 42 FE2 2pz 0.0004 -0.0010 0.0010 43 FE2 2pz -0.0168 -0.0019 0.0029 44 FE2 2pz 0.3701 0.0945 -0.1101 45 FE2 2pz -0.1716 -0.3908 -3.9196 46 FE2 3d0 -0.0090 -0.0027 -0.0009 47 FE2 3d0 0.0595 0.0189 0.0056 48 FE2 3d0 0.2610 0.1786 0.1502 49 FE2 3d1+ 0.0000 0.0017 0.0000 50 FE2 3d1+ 0.0003 -0.0178 -0.0017 51 FE2 3d1+ 0.0060 -0.3114 -0.0338 52 FE2 3d2+ 0.0001 0.0038 0.0000 53 FE2 3d2+ -0.0005 -0.0287 0.0002 54 FE2 3d2+ 0.0052 0.0779 -0.0893 55 FE2 4f0 0.0043 0.0023 0.0002 56 FE2 4f1+ 0.0001 -0.0013 0.0002 57 FE2 4f2+ 0.0001 0.0003 0.0008 58 FE2 4f3+ 0.0015 0.0003 0.0002 59 H1 1s -0.0032 0.0040 0.0034 60 H1 1s 0.0630 0.1830 -0.0245 61 H23 1s 0.0000 -0.0259 -0.0086 62 H23 1s 0.0811 0.0789 0.0858 63 O1 1s 0.0222 -0.0443 -0.0007 64 O1 1s 0.0595 -0.1663 0.0073 65 O1 2px 0.0049 0.0129 0.0001 66 O1 2px -0.0519 -0.0951 0.0001 67 O1 2px -0.0947 -0.4472 0.0759 68 O1 2pz -0.0093 0.0026 -0.0026 69 O1 2pz 0.1019 -0.0024 0.0152 70 O1 2pz -0.3074 -0.5790 -0.7435 71 O1 3d0 -0.0007 0.0021 -0.0002 72 O1 3d1+ -0.0209 -0.0002 0.0044 73 O1 3d2+ 0.0032 0.0061 0.0002 74 O23 1s 0.0365 0.0583 -0.0116 75 O23 1s 0.1018 0.2029 -0.0456 76 O23 2px -0.0057 -0.0083 0.0000 77 O23 2px 0.0533 0.0424 -0.0003 78 O23 2px 0.0414 -0.0088 0.1433 79 O23 2py -0.0081 0.0023 0.0001 80 O23 2py 0.0833 0.0018 0.0102 81 O23 2py 0.1108 -0.2089 0.1149 82 O23 2pz -0.0167 -0.0094 -0.0043 83 O23 2pz 0.1887 0.0955 0.0214 84 O23 2pz -0.6072 -0.2345 -1.0187 85 O23 3d2- 0.0066 -0.0018 0.0011 86 O23 3d1- 0.0358 0.0065 -0.0049 87 O23 3d0 -0.0009 -0.0095 -0.0001 88 O23 3d1+ 0.0203 0.0064 0.0011 89 O23 3d2+ -0.0036 0.0018 0.0008 90 N12 1s -0.0233 0.0591 0.0091 91 N12 2px -0.0075 0.0084 0.0152 92 N12 2px -0.0462 -0.0631 -0.1166 93 N12 2py -0.0013 0.0045 0.0309 94 N12 2py -0.1061 -0.0250 -0.1681 95 N12 2pz 0.0031 0.0172 -0.0192 96 N12 2pz -0.0611 -0.0618 0.1766 97 N3 1s 0.0122 -1.0183 0.0327 98 N3 2px 0.0113 0.1584 -0.0347 99 N3 2px 0.0579 -0.2614 0.1133 100 N3 2pz 0.0068 -0.1178 -0.0118 101 N3 2pz -0.0196 0.0454 0.1288 102 N45 1s 0.0249 -0.0055 -0.0081 103 N45 2px 0.0022 0.0008 -0.0210 104 N45 2px 0.0236 -0.0271 0.1305 105 N45 2py 0.0013 -0.0173 -0.0155 106 N45 2py 0.0529 0.1454 0.1120 107 N45 2pz -0.0025 -0.0003 -0.0009 108 N45 2pz -0.0168 0.0284 0.1139 109 N6 1s 0.0110 0.0307 0.0164 110 N6 2px -0.0014 -0.0100 0.0064 111 N6 2px -0.0278 0.0403 -0.0344 112 N6 2pz 0.0002 -0.0090 -0.0123 113 N6 2pz -0.0112 0.0243 0.1272 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9915 1.9894 1.9871 1.9869 1.9860 1.9816 1.9777 1.9758 1.9716 0.9981 1 FE1 2py -0.0022 -0.0848 -0.0271 0.0142 0.0628 0.0059 -0.0133 -0.0121 -0.0029 0.0021 2 FE1 2py -0.0144 -0.5583 -0.1802 0.0943 0.4193 0.0400 -0.0906 -0.0827 -0.0201 0.0152 3 FE1 2py -0.0065 -0.2932 -0.0927 0.0409 0.2483 0.0196 -0.0393 -0.0406 -0.0061 0.0049 4 FE1 2py -0.0139 -0.0439 0.0226 0.0407 -0.0502 -0.0138 0.0389 0.0100 0.0244 -0.0299 5 FE1 2py 0.0124 -0.1279 -0.0427 -0.0211 -0.2252 -0.0083 -0.0295 0.0016 -0.0091 -0.0752 6 FE1 3d2- -0.0011 -0.0059 -0.0078 0.0071 -0.0303 0.0011 -0.0360 -0.0167 0.0298 -0.3242 7 FE1 3d2- -0.0004 -0.0172 -0.0089 0.0038 -0.0403 -0.0021 -0.0276 -0.0067 0.0237 -0.0989 8 FE1 3d2- -0.0219 -0.0288 0.0305 0.0671 -0.0517 0.0125 0.0115 -0.0254 -0.0175 0.0109 9 FE1 3d1- 0.0013 -0.0150 -0.0146 0.0117 -0.0486 0.0141 -0.0325 -0.0444 -0.0184 0.4265 10 FE1 3d1- 0.0020 -0.0314 -0.0155 0.0079 -0.0678 0.0105 -0.0234 -0.0199 -0.0201 0.1341 11 FE1 3d1- 0.0103 -0.1069 -0.0393 -0.0421 -0.1902 0.0065 -0.0447 -0.0044 -0.0246 0.0198 12 FE1 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 -0.0001 0.0001 0.0002 0.0007 0.0014 13 FE1 4f2- 0.0000 -0.0002 0.0006 -0.0004 -0.0006 0.0000 0.0014 0.0012 -0.0015 0.0002 14 FE1 4f1- -0.0001 0.0031 0.0014 -0.0007 -0.0021 -0.0007 0.0000 0.0017 0.0001 -0.0006 15 FE2 2py -0.0993 0.0074 -0.0371 -0.0302 -0.0022 0.0011 0.0125 -0.0102 -0.0018 0.0008 16 FE2 2py -0.6566 0.0492 -0.2487 -0.2035 -0.0146 0.0074 0.0858 -0.0700 -0.0124 0.0058 17 FE2 2py -0.3452 0.0273 -0.1372 -0.1320 -0.0036 0.0058 0.0352 -0.0332 -0.0024 0.0001 18 FE2 2py -0.0274 -0.0182 0.0122 0.0232 -0.0351 0.0101 -0.0415 0.0135 0.0106 -0.0112 19 FE2 2py -0.0881 0.0270 0.1194 0.2306 0.0453 -0.0061 0.0365 -0.0060 -0.0264 0.0221 20 FE2 3d2- -0.0037 -0.0073 0.0063 0.0038 0.0096 -0.6732 -0.0744 -0.1333 -0.1388 0.0449 21 FE2 3d2- -0.0099 0.0008 0.0163 0.0324 0.0092 -0.2391 -0.0108 -0.0530 -0.0400 0.0163 22 FE2 3d2- -0.0290 -0.0502 0.0323 0.0665 -0.0875 -0.0293 -0.0099 -0.0250 0.0001 0.0021 23 FE2 3d1- 0.0124 -0.0076 -0.0235 -0.0793 0.0058 -0.4605 -0.1203 -0.0340 -0.1052 0.0200 24 FE2 3d1- 0.0197 -0.0054 -0.0298 -0.0780 -0.0012 -0.1570 -0.0640 -0.0024 -0.0323 0.0023 25 FE2 3d1- 0.0547 -0.0404 -0.0987 -0.1589 -0.0779 -0.0052 -0.0574 0.0128 0.0289 0.0097 26 FE2 4f3- 0.0001 0.0000 -0.0003 -0.0005 -0.0001 0.0010 0.0001 0.0003 0.0010 0.0007 27 FE2 4f2- -0.0093 0.0008 -0.0042 -0.0030 -0.0002 -0.0005 0.0019 -0.0018 0.0015 -0.0004 28 FE2 4f1- 0.0045 -0.0006 0.0019 0.0008 0.0002 -0.0015 -0.0005 0.0016 -0.0002 -0.0002 29 H23 1s 0.0004 0.0199 -0.1282 0.1031 -0.0132 -0.0287 0.0008 0.2917 -0.0495 0.0302 30 H23 1s 0.0360 0.0601 -0.0372 -0.1196 0.1159 0.0243 0.0070 0.0462 0.0002 0.0459 31 O1 2py -0.0146 -0.0208 0.0147 -0.0049 -0.0018 -0.0876 -0.0347 0.0710 0.5746 0.0770 32 O1 2py -0.0081 -0.0109 0.0085 -0.0167 0.0114 -0.0611 -0.0259 0.0596 0.4832 0.0633 33 O1 2py 0.0434 0.0617 -0.0458 -0.1226 0.1138 -0.0004 -0.0100 0.0275 0.1248 0.0174 34 O1 3d2- 0.0006 0.0007 -0.0003 0.0000 0.0000 0.0013 0.0002 -0.0007 0.0035 0.0021 35 O1 3d1- 0.0004 -0.0007 -0.0002 -0.0003 -0.0004 0.0010 0.0001 0.0003 0.0010 -0.0005 36 O23 1s -0.0972 -0.1695 0.5310 -0.3343 0.0492 0.0130 -0.0016 0.1167 -0.0591 0.0592 37 O23 1s 0.1381 0.2369 -0.6455 0.2898 0.0192 -0.0241 -0.0110 -0.1562 0.1479 -0.1450 38 O23 2px 0.0291 0.0198 0.0265 -0.0499 0.0096 0.0715 0.0366 -0.3740 0.0450 0.5966 39 O23 2px 0.0264 0.0272 0.0021 -0.0427 0.0190 0.0537 0.0245 -0.2931 0.0392 0.4111 40 O23 2px -0.0012 -0.0130 0.0168 -0.0074 -0.0176 0.0154 0.0022 -0.0505 0.0062 -0.0659 41 O23 2py 0.0322 0.0206 0.0637 -0.0616 -0.0079 0.0499 -0.0086 -0.6587 0.1291 -0.3371 42 O23 2py 0.0396 0.0444 0.0112 -0.0785 0.0330 0.0460 -0.0088 -0.5221 0.1073 -0.2295 43 O23 2py 0.0718 0.1032 -0.0476 -0.2209 0.1889 0.0337 -0.0061 -0.0693 0.0191 -0.1076 44 O23 2pz -0.0789 0.0941 0.0380 0.0626 0.0142 0.1224 -0.8684 -0.0079 -0.0395 -0.0078 45 O23 2pz -0.0699 0.0917 0.0549 0.0816 0.0487 0.0862 -0.6457 -0.0112 -0.0306 -0.0197 46 O23 2pz 0.0528 -0.1291 -0.1008 -0.1531 -0.2305 -0.0206 -0.1112 0.0017 0.0317 0.0365 47 O23 3d2- 0.0031 0.0062 -0.0193 0.0129 -0.0012 -0.0002 0.0012 0.0177 -0.0024 -0.0006 48 O23 3d1- -0.0019 0.0034 0.0013 0.0023 0.0027 0.0003 0.0013 0.0014 0.0003 0.0005 49 O23 3d0 0.0015 0.0007 0.0056 -0.0065 0.0018 -0.0019 0.0000 -0.0180 0.0040 0.0006 50 O23 3d1+ -0.0021 0.0032 0.0016 0.0022 0.0027 -0.0027 0.0000 0.0004 -0.0007 0.0004 51 O23 3d2+ -0.0009 -0.0028 0.0117 -0.0079 0.0007 0.0039 0.0000 -0.0121 -0.0013 -0.0052 52 N12 1s -0.0019 -0.0680 -0.0119 0.0098 -0.1180 0.0028 -0.0130 -0.0057 -0.0081 0.0047 53 N12 2px 0.0060 0.1707 0.0266 -0.0254 0.3011 -0.0074 0.0292 0.0143 0.0221 0.0048 54 N12 2px 0.0081 0.1661 0.0203 -0.0355 0.2930 -0.0091 0.0253 0.0184 0.0173 0.0114 55 N12 2py 0.0104 0.2894 0.0454 -0.0437 0.5118 -0.0125 0.0533 0.0245 0.0333 -0.0134 56 N12 2py 0.0118 0.3579 0.0546 -0.0476 0.6264 -0.0127 0.0568 0.0244 0.0408 -0.0097 57 N12 2pz 0.0088 0.2429 0.0378 -0.0366 0.4286 -0.0098 0.0424 0.0194 0.0231 -0.0053 58 N12 2pz 0.0059 0.2784 0.0495 -0.0226 0.4905 -0.0094 0.0588 0.0181 0.0412 -0.0114 59 N3 2py -0.0002 -0.0033 0.0010 -0.0006 -0.0038 0.0000 0.0026 0.0004 -0.0011 -0.1117 60 N3 2py -0.0026 0.0365 0.0143 0.0068 0.0649 0.0006 0.0096 -0.0036 0.0035 -0.2439 61 N45 1s -0.0455 0.0023 0.0603 0.1156 0.0041 -0.0078 0.0189 -0.0101 -0.0064 0.0038 62 N45 2px 0.1106 -0.0039 -0.1526 -0.2883 -0.0080 0.0106 -0.0451 0.0233 0.0145 -0.0058 63 N45 2px 0.1152 0.0080 -0.1550 -0.2939 0.0128 0.0318 -0.0353 0.0270 0.0082 -0.0085 64 N45 2py 0.1875 -0.0062 -0.2589 -0.4894 -0.0137 0.0334 -0.0774 0.0425 0.0250 -0.0149 65 N45 2py 0.2477 -0.0080 -0.3389 -0.6316 -0.0187 0.0411 -0.0866 0.0466 0.0325 -0.0208 66 N45 2pz -0.1562 0.0050 0.2149 0.4054 0.0111 -0.0337 0.0604 -0.0353 -0.0183 0.0104 67 N45 2pz -0.1706 0.0194 0.2442 0.4541 0.0383 -0.0161 0.0849 -0.0341 -0.0465 0.0056 68 N6 2py -0.0016 0.0003 0.0020 0.0038 0.0001 0.0079 0.0002 0.0014 0.0019 -0.0015 69 N6 2py 0.0225 -0.0107 -0.0335 -0.0581 -0.0202 -0.0049 -0.0115 -0.0007 0.0082 -0.0025 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.9981 0.9981 0.9981 0.0202 0.0169 0.0154 0.0131 0.0112 0.0082 0.0062 1 FE1 2py -0.0037 0.0026 0.0015 -0.0096 0.0015 0.0108 -0.0001 -0.0295 0.0316 0.0385 2 FE1 2py -0.0269 0.0186 0.0105 -0.0773 0.0138 0.0904 -0.0014 -0.2555 0.2836 0.3598 3 FE1 2py -0.0091 0.0016 0.0075 0.0232 0.0055 -0.0307 -0.0027 0.1246 -0.1914 -0.2929 4 FE1 2py 0.0961 -0.0419 -0.0295 0.1161 -0.0368 -0.1424 0.0227 0.4391 -0.2156 -0.5457 5 FE1 2py 0.1525 -0.0364 -0.0751 0.0049 0.0027 0.0298 0.0395 -0.0269 -0.0558 -0.0329 6 FE1 3d2- 0.1560 0.4530 0.6683 -0.0835 0.0117 -0.0378 0.0485 0.0631 -0.1814 0.4231 7 FE1 3d2- 0.0357 0.1459 0.1987 0.0695 -0.0261 0.0130 -0.0442 -0.0573 0.2808 -0.7824 8 FE1 3d2- -0.0156 0.0253 -0.0339 -0.0449 0.0138 0.0106 -0.0158 -0.0648 0.0992 0.0016 9 FE1 3d1- 0.0157 -0.5174 0.5780 0.0864 0.0505 0.0282 0.0226 0.0622 -0.1711 0.0737 10 FE1 3d1- 0.0093 -0.1637 0.1721 -0.0580 -0.0788 -0.0610 -0.0301 -0.0564 0.2740 -0.2182 11 FE1 3d1- -0.1241 0.0659 -0.0735 -0.0462 0.0378 0.0672 -0.0099 -0.1311 -0.0892 0.2158 12 FE1 4f3- 0.0007 -0.0009 -0.0018 0.0022 -0.0002 0.0004 -0.0022 -0.0003 0.0057 0.0116 13 FE1 4f2- -0.0012 0.0017 -0.0009 -0.0050 0.0016 0.0001 0.0025 0.0009 -0.0053 0.0052 14 FE1 4f1- 0.0000 0.0006 0.0001 0.0020 -0.0015 0.0053 0.0037 -0.0120 -0.0048 0.0022 15 FE2 2py -0.0011 0.0012 0.0002 -0.0109 0.0051 -0.0129 0.0146 0.0186 0.0464 -0.0062 16 FE2 2py -0.0077 0.0085 0.0012 -0.0895 0.0433 -0.1084 0.1256 0.1640 0.4233 -0.0581 17 FE2 2py -0.0018 0.0012 0.0008 0.0303 -0.0023 0.0386 -0.0652 -0.0861 -0.2988 0.0452 18 FE2 2py 0.0115 -0.0008 -0.0226 0.1097 -0.0204 0.1305 -0.2081 -0.3332 -0.4949 0.2582 19 FE2 2py -0.0357 0.0162 0.0141 -0.0624 -0.0076 0.0265 0.0281 0.0101 -0.0682 0.0221 20 FE2 3d2- 0.0124 0.0295 -0.0040 -0.2263 0.1516 -0.2375 -0.6155 -0.0005 -0.0758 -0.0378 21 FE2 3d2- -0.0001 0.0106 0.0021 0.2309 0.0926 -0.2048 0.6249 -0.4222 -0.0418 -0.0152 22 FE2 3d2- -0.0033 0.0183 -0.0392 0.0316 0.0287 -0.0280 0.0459 -0.0285 0.0664 0.0266 23 FE2 3d1- 0.0380 0.0072 -0.0055 -0.1002 -0.3116 0.5567 0.0310 0.4638 0.1643 0.0679 24 FE2 3d1- 0.0186 -0.0014 -0.0039 0.1702 0.0108 -0.0025 0.5224 -0.2436 -0.0673 -0.0218 25 FE2 3d1- -0.0544 0.0233 -0.0285 0.1039 -0.0065 0.0627 -0.0528 -0.1353 -0.1188 0.1421 26 FE2 4f3- 0.0004 0.0005 -0.0001 0.0030 0.0000 -0.0002 -0.0033 0.0026 0.0057 0.0108 27 FE2 4f2- -0.0004 -0.0002 -0.0001 0.0053 -0.0009 -0.0027 -0.0066 -0.0008 0.0005 0.0025 28 FE2 4f1- 0.0002 0.0001 0.0001 0.0019 0.0002 -0.0011 0.0033 0.0111 -0.0046 -0.0016 29 H23 1s -0.0293 -0.0010 0.0350 -0.0645 -0.5581 -0.2812 -0.0898 -0.1014 0.0951 0.0710 30 H23 1s -0.0612 0.0031 0.0727 -0.0524 -0.4678 -0.2438 -0.0902 -0.0512 0.1409 0.0451 31 O1 2py 0.0048 -0.0189 -0.0147 -0.7893 0.0034 0.0175 0.2804 -0.1140 -0.2666 -0.2070 32 O1 2py 0.0057 -0.0268 -0.0090 0.4927 -0.0051 -0.0012 -0.3252 0.1580 0.3451 0.3269 33 O1 2py -0.0127 -0.0171 0.0422 0.2773 0.0029 -0.0105 -0.1792 0.0937 0.2485 0.1847 34 O1 3d2- -0.0005 0.0001 -0.0003 -0.0071 0.0081 0.0027 -0.0490 0.0285 0.1046 0.1596 35 O1 3d1- 0.0001 0.0005 0.0004 -0.0068 -0.0018 0.0004 -0.0336 0.0544 0.0283 -0.1450 36 O23 1s -0.0647 0.0145 0.0862 -0.1829 -0.2931 -0.3802 -0.0558 -0.3360 0.8214 -0.0310 37 O23 1s 0.2430 -0.0851 -0.1479 0.1811 0.1310 0.0052 -0.0711 -0.1169 0.1333 -0.0004 38 O23 2px 0.3337 0.4719 -0.1096 0.2324 -0.5355 -0.1487 0.0439 -0.0574 -0.3313 -0.3363 39 O23 2px 0.2017 0.3397 -0.0907 -0.0125 0.1941 0.0227 0.0195 0.0133 0.2091 0.3902 40 O23 2px 0.2159 -0.0446 -0.0517 -0.0197 0.0255 0.0105 -0.0738 -0.0244 0.1454 0.1107 41 O23 2py -0.2958 -0.2066 -0.0230 0.0182 -0.9203 -0.2544 -0.0072 0.0378 -0.3268 0.2271 42 O23 2py -0.2318 -0.1331 -0.0366 -0.0379 0.2955 0.0638 -0.0181 -0.0374 0.2516 -0.0136 43 O23 2py 0.2181 -0.0974 0.0145 -0.0583 0.0228 -0.0319 -0.0619 -0.1009 0.3066 -0.0195 44 O23 2pz 0.0666 -0.0099 -0.1277 -0.0258 0.2121 -0.7933 0.2880 0.7928 -0.0193 0.2168 45 O23 2pz 0.0863 -0.0231 -0.1194 0.0156 -0.1417 0.5607 -0.1848 -0.6759 -0.0355 -0.2067 46 O23 2pz -0.1509 0.0663 -0.0774 0.1251 -0.0109 0.0810 -0.0008 -0.0352 0.0001 -0.1455 47 O23 3d2- -0.0016 -0.0053 0.0064 -0.0318 -0.0706 -0.0745 -0.0561 -0.0504 0.1382 0.0052 48 O23 3d1- 0.0015 -0.0013 0.0063 -0.0023 -0.0217 0.0227 0.0087 0.0388 0.0414 -0.0306 49 O23 3d0 -0.0062 0.0041 0.0013 0.0220 0.0562 -0.0006 0.0612 -0.0388 0.0955 -0.0904 50 O23 3d1+ 0.0034 -0.0031 0.0026 0.0080 -0.0098 0.0154 0.0398 -0.0349 -0.0092 0.0988 51 O23 3d2+ -0.0061 -0.0035 -0.0029 -0.0163 0.0555 0.0511 0.0125 0.0441 -0.0504 0.0214 52 N12 1s -0.0157 0.0139 -0.0184 -0.0189 0.0014 0.0137 0.0088 -0.0426 0.0342 0.0606 53 N12 2px -0.0009 -0.0174 0.0632 0.0474 -0.0027 -0.0274 -0.0190 0.0876 -0.0359 -0.1594 54 N12 2px 0.0067 -0.0386 0.0843 0.0184 -0.0224 -0.0259 -0.0098 0.0290 0.0166 -0.0800 55 N12 2py 0.0606 -0.0611 0.1001 0.0686 -0.0154 -0.0573 -0.0263 0.1530 -0.0796 -0.2767 56 N12 2py 0.1022 -0.0934 0.1803 0.0370 -0.0517 -0.0520 -0.0346 0.0071 0.1965 -0.2264 57 N12 2pz 0.0433 -0.0511 0.0832 0.0426 -0.0126 -0.0423 -0.0161 0.1109 -0.0651 -0.2045 58 N12 2pz 0.0972 -0.0775 0.1420 0.0553 -0.0432 -0.0583 -0.0204 0.0589 0.1549 -0.2452 59 N3 2py 0.2887 -0.1063 -0.0286 -0.0240 -0.0810 -0.0248 -0.0093 -0.0896 0.0625 0.0129 60 N3 2py 0.6211 -0.2174 -0.0362 -0.0388 -0.1396 -0.0278 -0.0247 -0.1895 0.1937 -0.0548 61 N45 1s -0.0006 0.0041 0.0013 -0.0164 -0.0142 0.0185 0.0478 0.0459 0.0574 -0.0120 62 N45 2px -0.0054 -0.0070 -0.0010 0.0457 0.0328 -0.0509 -0.0684 -0.1100 -0.1078 0.0284 63 N45 2px -0.0027 -0.0130 0.0085 -0.0057 0.0018 -0.0121 -0.0462 -0.0140 -0.0377 -0.0193 64 N45 2py -0.0038 -0.0152 -0.0027 0.0560 0.0474 -0.0648 -0.1764 -0.1682 -0.2015 0.0418 65 N45 2py 0.0039 -0.0205 -0.0047 0.0412 0.0230 -0.0359 -0.0694 -0.0520 0.0264 0.0187 66 N45 2pz 0.0074 0.0103 0.0011 -0.0275 -0.0399 0.0575 0.1584 0.1178 0.1583 -0.0322 67 N45 2pz 0.0311 0.0020 0.0098 -0.1119 -0.0191 0.0103 0.0847 0.0999 0.0410 -0.0622 68 N6 2py 0.0035 -0.0012 -0.0006 -0.0077 -0.0047 0.0113 -0.0346 0.0132 -0.0042 0.0022 69 N6 2py 0.0012 0.0018 -0.0092 0.0208 0.0081 -0.0082 0.0019 -0.0157 0.0411 0.0257 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0062 0.0053 0.0047 0.0038 0.0036 0.0036 0.0034 0.0031 0.0030 0.0030 1 FE1 2py -0.0201 0.0433 -0.0153 -0.0161 0.0120 -0.0324 -0.0069 -0.0014 0.0037 0.0000 2 FE1 2py -0.1873 0.4141 -0.1514 -0.1659 0.1185 -0.3336 -0.0710 -0.0164 0.0398 0.0083 3 FE1 2py 0.1678 -0.3794 0.1377 0.1934 -0.1348 0.3798 0.0859 0.0180 -0.0464 -0.0002 4 FE1 2py 0.1548 -0.6233 0.1704 -0.2171 0.2862 0.3608 0.0263 -0.1747 0.0975 0.2966 5 FE1 2py -0.1606 -0.1816 -0.0404 -0.1175 -0.1592 -0.1706 0.0454 0.0611 -0.0284 -0.0911 6 FE1 3d2- 0.1195 -0.1976 -0.1358 0.0483 0.0262 -0.0339 0.0195 -0.0224 0.0834 0.0260 7 FE1 3d2- -0.1256 0.4465 0.3290 -0.0610 0.0280 0.1453 -0.0377 0.0489 -0.1980 -0.0853 8 FE1 3d2- -0.1446 0.0892 0.0268 0.0738 -0.0914 0.0077 0.0828 -0.0969 0.0885 0.0770 9 FE1 3d1- -0.5124 0.0194 -0.0485 -0.0612 -0.0487 0.0252 0.0104 -0.0053 -0.0672 0.0050 10 FE1 3d1- 0.9910 0.0721 0.1556 0.2239 0.2401 0.0461 -0.0041 0.0098 0.1331 -0.0546 11 FE1 3d1- 0.0183 0.0868 -0.1184 0.1278 -0.1049 -0.0536 0.0522 0.1398 -0.0743 -0.0899 12 FE1 4f3- -0.0042 -0.0020 0.0243 -0.0066 -0.0066 -0.0031 -0.0016 -0.0161 0.0517 -0.0062 13 FE1 4f2- -0.0048 0.0087 0.0169 0.0263 -0.0024 0.0164 0.0028 0.0006 -0.0356 -0.0322 14 FE1 4f1- -0.0052 -0.0036 0.0094 0.0829 0.0188 -0.0113 -0.0106 0.0219 0.0103 -0.0495 15 FE2 2py -0.0228 -0.0529 -0.0140 -0.0159 0.0359 0.0037 -0.0269 0.0175 0.0085 -0.0207 16 FE2 2py -0.2165 -0.5150 -0.1417 -0.1662 0.3731 0.0383 -0.2902 0.1909 0.0966 -0.2209 17 FE2 2py 0.1851 0.4860 0.1377 0.2036 -0.4094 -0.0604 0.3246 -0.2314 -0.1141 0.2863 18 FE2 2py 0.1879 0.6807 0.0457 -0.3124 -0.1082 -0.1269 0.6470 0.2406 0.1126 -0.2050 19 FE2 2py 0.0227 0.1701 0.0492 -0.0201 0.0289 0.0852 -0.3990 0.0069 0.0647 -0.0079 20 FE2 3d2- -0.1011 -0.0355 0.0232 0.1033 0.1944 -0.1122 -0.0684 0.0868 0.0577 -0.0562 21 FE2 3d2- 0.1252 -0.0929 0.0761 -0.1356 -0.2292 0.0855 0.2104 -0.2043 -0.1652 0.1214 22 FE2 3d2- -0.0611 -0.1041 -0.0395 0.0471 -0.1085 0.1073 0.0971 0.2211 0.1062 -0.1958 23 FE2 3d1- 0.0553 0.1370 -0.1182 -0.0755 -0.2768 0.2106 0.1087 0.0085 0.0176 -0.0280 24 FE2 3d1- 0.0254 -0.0814 0.1484 -0.0295 0.3049 -0.2576 -0.3415 -0.0820 -0.0451 0.1440 25 FE2 3d1- 0.0229 0.1417 -0.0219 -0.1410 -0.0225 -0.0431 0.0604 0.2764 0.1194 -0.2893 26 FE2 4f3- -0.0018 -0.0075 0.0335 -0.0083 0.0006 -0.0004 -0.0057 0.0657 0.0264 0.0360 27 FE2 4f2- -0.0052 0.0019 -0.0169 -0.0163 -0.0075 0.0232 -0.0056 0.0247 0.0214 -0.0307 28 FE2 4f1- -0.0172 0.0206 0.0042 0.0571 -0.0025 0.0101 -0.0111 0.0239 0.0125 -0.0357 29 H23 1s -0.0203 -0.0227 -0.0882 -0.3724 0.0700 -0.0445 0.0150 -0.0575 -0.1134 0.0063 30 H23 1s 0.0402 0.0145 -0.0291 -0.2040 0.0385 -0.0161 0.0156 -0.0407 0.0243 0.0959 31 O1 2py -0.0134 0.0513 -0.0340 -0.0361 -0.0002 0.0185 0.0281 -0.0351 -0.1152 -0.0555 32 O1 2py 0.0656 -0.0855 0.0085 0.1164 0.0125 -0.0327 -0.0560 0.0620 0.2040 0.1015 33 O1 2py 0.1160 -0.0388 0.0083 0.1206 0.1291 -0.0354 0.0203 -0.1550 -0.2755 0.0339 34 O1 3d2- 0.0917 -0.0643 -0.0463 0.2979 0.0204 -0.0501 -0.0296 -0.3456 -0.7296 -0.0792 35 O1 3d1- -0.1152 -0.0186 0.0428 0.0055 -0.0247 -0.1982 0.0326 -0.7855 0.1969 0.1485 36 O23 1s -0.0184 0.0468 -0.2063 0.0830 -0.8656 0.1931 0.0836 0.0610 0.3290 0.5272 37 O23 1s -0.1346 -0.0142 -0.1755 -0.2615 -0.6935 0.1117 0.0877 0.1298 0.4286 0.5245 38 O23 2px -0.1012 0.1148 -0.9180 0.3151 0.2483 -0.0509 -0.0064 0.0043 -0.1070 -0.0334 39 O23 2px -0.0494 -0.1642 1.0055 -0.6772 -0.3047 -0.0063 -0.0225 -0.0116 0.1694 0.1104 40 O23 2px -0.1042 0.0056 0.2641 -0.1993 -0.0275 0.0866 0.2111 -0.0508 -0.1772 -0.0632 41 O23 2py -0.2229 -0.0850 0.6625 0.1753 0.1287 -0.0158 -0.0608 0.0343 -0.0217 -0.1604 42 O23 2py 0.0507 -0.0215 -0.8679 -0.5774 -0.1407 -0.1171 -0.0057 -0.0831 0.0484 0.3491 43 O23 2py 0.0106 0.0834 -0.3015 -0.0691 0.1863 0.1051 0.3525 -0.1172 -0.1872 0.0798 44 O23 2pz -0.0413 0.5500 -0.0708 -0.0387 -0.1239 0.1093 0.0422 0.0056 0.0023 -0.0187 45 O23 2pz -0.1444 -1.1179 -0.0255 -0.0039 0.0626 -0.0868 0.0062 -0.1093 -0.0335 0.1280 46 O23 2pz -0.0814 -0.9126 -0.1155 0.0433 -0.1707 0.2049 0.0438 0.1824 0.0622 -0.1083 47 O23 3d2- 0.0927 -0.0002 -0.2549 -0.5511 0.1263 -0.0204 0.1118 -0.0010 -0.0742 -0.3828 48 O23 3d1- 0.0749 0.4573 0.1326 0.0873 0.2206 -0.5377 -0.2050 0.3507 -0.2451 0.3539 49 O23 3d0 -0.1304 0.0724 0.0629 0.5395 -0.1930 0.1352 0.0040 0.1822 -0.0427 -0.8430 50 O23 3d1+ 0.1350 0.2851 -0.0058 0.0613 0.1539 -0.1721 -0.1280 -0.4101 0.5724 -0.6968 51 O23 3d2+ 0.0117 -0.0141 -0.1710 0.5208 0.0381 -0.0206 -0.0574 0.1218 0.4718 0.3672 52 N12 1s -0.0363 0.0673 0.0144 0.0234 0.1558 0.1729 0.0324 -0.0309 0.0076 0.0348 53 N12 2px 0.0865 -0.0997 0.0168 -0.0370 -0.2409 -0.2573 -0.0617 0.0479 -0.0141 -0.0612 54 N12 2px 0.1753 0.1157 0.1050 0.0612 0.4497 0.4763 0.0938 -0.0923 0.0741 0.1040 55 N12 2py 0.2028 -0.1889 -0.0016 -0.0646 -0.3914 -0.4501 -0.1031 0.0842 -0.0268 -0.1045 56 N12 2py 0.2671 0.2399 0.1998 0.1619 0.7912 0.8926 0.1928 -0.1356 0.0185 0.2250 57 N12 2pz 0.1812 -0.1622 0.0008 -0.0370 -0.3202 -0.3682 -0.0811 0.0720 -0.0096 -0.0853 58 N12 2pz 0.1910 0.1667 0.1964 0.0934 0.6727 0.7128 0.1234 -0.1953 0.0548 0.2180 59 N3 2py -0.0799 -0.0233 -0.0160 0.1079 -0.0793 -0.0027 -0.0191 0.0258 0.0525 0.0344 60 N3 2py -0.2125 0.0398 -0.0003 0.1220 -0.0733 0.0541 0.0030 -0.0271 0.0611 0.0303 61 N45 1s -0.0313 -0.0418 0.0182 0.0316 0.0703 -0.1094 0.2029 0.0277 0.0077 -0.0129 62 N45 2px 0.0685 0.0811 -0.0241 -0.0656 -0.1534 0.1884 -0.2797 -0.0537 -0.0238 0.0170 63 N45 2px 0.0213 0.0018 0.0377 0.0223 0.0747 -0.2077 0.7014 0.0497 -0.0102 0.0898 64 N45 2py 0.1106 0.1550 -0.0656 -0.1154 -0.2629 0.3328 -0.4793 -0.0773 -0.0305 0.0086 65 N45 2py -0.0129 0.0018 0.0344 0.0772 0.1040 -0.3666 1.2984 0.0992 0.0309 -0.0876 66 N45 2pz -0.0827 -0.1304 0.0496 0.0831 0.2218 -0.2826 0.4125 0.0620 0.0190 -0.0104 67 N45 2pz -0.0120 -0.0344 -0.0015 -0.0174 -0.0124 0.2543 -1.0173 -0.2165 -0.0680 0.1857 68 N6 2py -0.0040 0.0065 -0.0013 -0.0025 -0.0010 0.0057 -0.0033 0.0094 0.0066 -0.0088 69 N6 2py -0.0232 0.0035 -0.0187 0.0158 -0.0154 0.0079 0.0322 0.1189 0.0333 -0.0744 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0029 0.0027 0.0025 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 2py -0.0186 -0.0238 -0.0522 0.0500 0.0095 -0.0085 -0.0007 -0.0153 -0.0158 0.0103 2 FE1 2py -0.1970 -0.2627 -0.5879 0.6046 0.1161 -0.1065 -0.0083 -0.1842 -0.1917 0.1248 3 FE1 2py 0.2460 0.3280 0.7164 -0.7778 -0.1544 0.1357 0.0111 0.2584 0.2685 -0.1635 4 FE1 2py -0.2126 -0.3404 -0.0480 0.5823 -0.1235 -0.0782 -0.0260 -0.3272 -0.3389 0.2433 5 FE1 2py 0.0152 0.0015 -0.0813 0.0411 -0.0307 0.0550 -0.0139 -0.0937 -0.1143 -0.4548 6 FE1 3d2- -0.1150 -0.1605 0.0915 -0.0556 -0.0011 0.0089 -0.0044 0.0138 0.0141 -0.0876 7 FE1 3d2- 0.2500 0.3902 -0.3022 0.1767 0.0394 -0.0292 0.0154 -0.0379 -0.0322 0.2531 8 FE1 3d2- -0.2184 -0.2076 0.0963 -0.1177 0.0975 0.0104 0.0073 0.0870 0.1013 -0.0677 9 FE1 3d1- 0.0660 0.0954 0.0629 -0.0529 -0.0098 0.0010 -0.0028 -0.0208 -0.0247 -0.0356 10 FE1 3d1- -0.1832 -0.2214 -0.2700 0.1789 0.0839 -0.0139 0.0129 0.0659 0.0827 0.1556 11 FE1 3d1- 0.2959 0.2202 -0.2092 -0.0213 0.0531 -0.0540 -0.0109 -0.0310 -0.0180 -0.1792 12 FE1 4f3- -0.0208 0.0431 0.0059 0.0239 0.0140 0.0068 0.0556 -0.7074 0.6967 -0.0523 13 FE1 4f2- 0.0123 0.0908 -0.2160 0.1727 0.1708 -0.0605 0.0392 0.6299 0.6024 -0.2857 14 FE1 4f1- -0.0441 -0.0552 -0.6661 -0.6764 -0.2311 0.0242 -0.0052 -0.0108 0.0284 0.0691 15 FE2 2py 0.0121 -0.0092 -0.0090 -0.0150 0.0644 -0.0024 0.0025 -0.0048 -0.0047 0.0038 16 FE2 2py 0.1425 -0.1062 -0.0953 -0.1805 0.7830 -0.0265 0.0267 -0.0605 -0.0584 0.0571 17 FE2 2py -0.1633 0.1352 0.1374 0.2352 -1.0407 0.0391 -0.0342 0.0797 0.0767 -0.0760 18 FE2 2py 0.2901 -0.0427 -0.0685 -0.3707 0.8671 -0.0755 0.0164 0.0112 0.0265 0.0323 19 FE2 2py -0.0507 -0.0893 0.0357 -0.0584 -0.0379 -0.0049 0.0019 0.0361 0.0382 0.0411 20 FE2 3d2- 0.0439 -0.0448 0.0164 0.0485 -0.1357 -0.0187 -0.0074 0.0121 0.0143 -0.0313 21 FE2 3d2- -0.1157 0.1401 -0.0633 -0.0967 0.3760 0.0632 0.0245 -0.0440 -0.0543 0.0646 22 FE2 3d2- 0.1080 -0.0575 0.0400 0.0426 -0.0535 -0.0750 -0.0142 -0.0652 -0.0673 -0.1035 23 FE2 3d1- -0.0074 -0.0300 -0.0173 -0.0527 0.1270 -0.0117 0.0008 -0.0103 -0.0084 0.0301 24 FE2 3d1- 0.0103 0.0816 0.0786 0.0795 -0.3349 0.0239 -0.0075 0.0429 0.0404 -0.0403 25 FE2 3d1- 0.1488 -0.0436 -0.0173 -0.0204 -0.2063 -0.1041 -0.0121 0.0708 0.0816 -0.0238 26 FE2 4f3- -0.0677 0.0785 -0.0084 0.0022 0.0460 0.0299 -0.9859 -0.0107 0.0590 0.0084 27 FE2 4f2- 0.0187 -0.0539 -0.0169 0.0485 -0.0371 0.4148 0.0086 0.0384 0.0419 0.0535 28 FE2 4f1- 0.0044 -0.0480 -0.0500 0.0983 0.0494 0.8860 0.0272 0.0222 0.0133 0.0542 29 H23 1s 0.0121 0.1169 0.0191 -0.0502 -0.0627 0.0455 -0.0023 -0.0419 -0.0640 -0.2982 30 H23 1s 0.0336 0.0055 0.2607 0.1305 -0.1383 -0.2043 0.0016 0.0842 0.1142 0.6972 31 O1 2py 0.0151 0.0112 -0.0241 0.0225 0.0761 -0.0142 -0.0128 -0.0344 -0.0166 0.0368 32 O1 2py -0.0309 -0.0255 0.0346 -0.0517 -0.1618 0.0425 0.0136 0.0660 0.0449 -0.1033 33 O1 2py 0.0887 0.1588 -0.0458 0.0125 -0.0262 0.0155 0.0317 0.0427 -0.0034 0.0317 34 O1 3d2- 0.1724 0.2432 -0.0224 0.0260 0.0841 0.0129 -0.0393 -0.0867 -0.0391 0.1190 35 O1 3d1- -0.3361 -0.1643 0.0466 -0.1265 0.1677 0.0328 -0.0261 0.0592 0.0244 -0.0343 36 O23 1s 0.3749 -0.1720 0.3861 -0.2829 -0.3397 0.1220 -0.0522 -0.1180 -0.1932 -1.0368 37 O23 1s 0.4011 -0.3630 0.5139 -0.3084 -0.4164 0.1673 -0.0773 -0.2506 -0.3659 -1.4593 38 O23 2px 0.0718 -0.1923 -0.0553 0.0200 0.0226 -0.0010 -0.0649 -0.0320 0.0352 -0.1666 39 O23 2px -0.0748 0.2886 0.2663 -0.0292 -0.1574 -0.0523 0.0774 0.0509 -0.0307 0.3909 40 O23 2px 0.1014 -0.1633 0.0781 -0.0652 0.0085 0.0027 0.0208 -0.0705 -0.1528 -0.5754 41 O23 2py -0.1292 0.1428 -0.2083 0.0854 0.2253 0.0168 0.0450 -0.0986 -0.1624 -0.2506 42 O23 2py 0.2596 -0.2115 0.6146 -0.1663 -0.6350 -0.0649 -0.0757 0.1835 0.2721 0.4640 43 O23 2py -0.0294 0.4040 0.0683 -0.0636 -0.0129 0.0023 -0.0195 -0.0676 -0.0681 -0.4672 44 O23 2pz 0.0214 0.0142 -0.1129 0.0301 -0.0252 -0.0465 -0.0018 0.0366 0.0539 0.1254 45 O23 2pz -0.1491 -0.0856 0.3212 -0.0600 0.0595 0.1060 -0.0047 -0.1845 -0.2365 -0.3461 46 O23 2pz 0.1682 0.0349 -0.1703 0.4434 -0.4662 -0.1190 -0.0246 -0.0172 0.0195 0.3771 47 O23 3d2- -0.6344 0.6303 0.1846 -0.1529 -0.2253 0.0991 0.0668 0.0863 0.0453 0.1257 48 O23 3d1- -0.2254 -0.1222 0.4994 -0.5399 0.4075 0.0689 0.0586 0.0446 0.0695 -0.0856 49 O23 3d0 -0.6440 -0.3040 0.1975 0.0458 0.0039 -0.0921 -0.0128 -0.0538 -0.0701 -0.1799 50 O23 3d1+ 0.6777 0.2396 0.1879 -0.1401 0.0314 0.0045 -0.0759 -0.0109 -0.0645 -0.0549 51 O23 3d2+ -0.2863 0.9218 -0.1831 0.1204 0.2520 0.0044 0.1262 -0.1029 -0.2158 0.0031 52 N12 1s -0.0175 -0.0143 0.0456 -0.0294 -0.0172 0.0041 0.0001 0.0160 0.0174 0.0287 53 N12 2px 0.0318 0.0433 -0.0805 0.0661 0.0212 -0.0106 0.0061 -0.0081 -0.0013 0.0691 54 N12 2px 0.0431 0.0301 0.0069 0.0709 -0.0188 -0.0415 0.0034 -0.0218 0.0413 0.2471 55 N12 2py 0.0327 0.0300 -0.1796 0.1503 0.0499 -0.0137 -0.0012 -0.0719 -0.0793 -0.0688 56 N12 2py -0.0784 -0.1353 0.0321 0.0826 -0.0433 -0.0361 -0.0062 0.0163 0.0013 0.1960 57 N12 2pz 0.0228 0.0155 -0.1426 0.1007 0.0394 -0.0082 0.0002 -0.0427 -0.0447 -0.0486 58 N12 2pz -0.2002 -0.1912 0.0494 0.0534 -0.0393 -0.0009 -0.0009 -0.0130 -0.0071 0.1546 59 N3 2py 0.0117 -0.0198 0.0788 -0.0134 -0.0205 -0.0373 0.0074 0.1210 0.1389 0.4367 60 N3 2py -0.0533 -0.0090 0.0929 -0.0660 -0.0214 -0.0019 0.0090 0.0973 0.1266 0.1892 61 N45 1s 0.0202 0.0020 0.0043 0.0102 -0.0482 0.0026 -0.0022 0.0083 0.0096 0.0015 62 N45 2px -0.0443 0.0092 -0.0178 -0.0379 0.1390 -0.0073 -0.0001 -0.0153 -0.0182 0.0209 63 N45 2px 0.0203 0.0399 -0.0218 -0.0407 0.1886 0.0050 -0.0393 0.0071 0.0184 0.1043 64 N45 2py -0.0629 -0.0052 -0.0366 -0.0708 0.2699 -0.0108 0.0129 -0.0329 -0.0356 0.0163 65 N45 2py 0.1613 -0.0056 -0.0067 -0.0695 0.1788 -0.0016 0.0284 -0.0060 -0.0044 -0.0236 66 N45 2pz 0.0548 0.0091 0.0294 0.0506 -0.2021 -0.0015 -0.0069 0.0253 0.0273 -0.0232 67 N45 2pz -0.1775 0.0050 0.0326 0.0580 -0.1829 0.0047 0.0013 -0.0046 -0.0147 -0.0839 68 N6 2py 0.0036 -0.0093 -0.0031 -0.0024 0.0140 0.0020 -0.0039 -0.0018 -0.0027 -0.0096 69 N6 2py 0.0079 -0.0074 0.0183 0.0013 -0.0729 -0.0024 -0.0321 -0.0048 -0.0064 -0.0772 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0014 0.0011 0.0008 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE1 2py 0.0040 -0.0124 0.0049 -0.0026 -0.0071 0.0036 -0.0020 -0.0001 -0.0011 0.0009 2 FE1 2py 0.0420 -0.1917 0.0782 -0.0731 -0.1175 0.0928 -0.0451 -0.0244 -0.0417 0.1393 3 FE1 2py -0.0794 0.3681 -0.1142 0.1471 0.2499 -0.1831 0.1141 0.0536 0.0785 -0.2917 4 FE1 2py 0.3979 -1.7496 -0.5165 -0.7106 -1.3743 0.7596 -0.4772 -0.2665 -0.2244 1.1213 5 FE1 2py 0.0142 0.0670 0.0520 0.2151 -0.0544 -0.0849 0.1190 -0.0535 0.2489 -0.3204 6 FE1 3d2- 0.0181 -0.1227 0.0323 -0.0603 0.0061 -0.0014 -0.0118 -0.0110 0.0400 -0.0369 7 FE1 3d2- -0.0613 0.5271 -0.0340 0.2589 -0.0275 0.0092 0.0546 0.0521 -0.1830 0.1641 8 FE1 3d2- -0.0484 -0.2645 0.7127 -0.6633 0.6876 -0.2264 -0.0048 0.0926 0.4728 -1.3971 9 FE1 3d1- 0.0146 -0.2416 -0.0595 0.0246 0.0216 -0.0145 0.0032 -0.0101 0.0150 0.0287 10 FE1 3d1- -0.0500 0.9755 0.4165 -0.0622 -0.0682 0.0831 -0.0136 0.0741 -0.1297 -0.1258 11 FE1 3d1- -0.1324 -0.5035 0.0465 0.8713 0.9852 -0.8286 0.8412 0.0523 -0.0750 0.3834 12 FE1 4f3- 0.0012 -0.0012 -0.0102 0.0053 -0.0051 0.0009 -0.0100 0.0121 -0.0141 -0.0006 13 FE1 4f2- 0.0210 -0.1281 -0.0989 -0.0119 -0.0403 0.0387 -0.0417 -0.0216 0.0079 0.0570 14 FE1 4f1- 0.0083 -0.0921 -0.0872 -0.0555 -0.0353 0.0057 -0.0387 -0.0090 0.0074 0.0115 15 FE2 2py 0.0027 0.0113 0.0020 0.0003 0.0090 -0.0031 -0.0022 -0.0001 -0.0001 0.0007 16 FE2 2py -0.0847 0.1311 0.0397 0.0266 0.1330 -0.0525 -0.0794 -0.0300 0.0246 0.0913 17 FE2 2py 0.1875 -0.2318 -0.0739 -0.0373 -0.2867 0.1214 0.1724 0.0587 -0.0498 -0.1795 18 FE2 2py -0.7749 0.5484 -0.3839 -0.1117 1.8654 -0.8514 -0.4457 -0.2225 0.3973 0.3922 19 FE2 2py -0.0255 0.0981 0.1378 0.0754 0.0060 0.0466 0.0016 -0.1215 0.0456 0.3816 20 FE2 3d2- -0.0087 0.0388 0.0228 0.0308 0.0129 -0.0953 -0.0480 -0.0216 0.0114 0.0457 21 FE2 3d2- 0.0473 -0.0745 -0.0221 -0.1060 -0.0842 0.4385 0.1697 0.0854 -0.0562 -0.1856 22 FE2 3d2- 0.2660 -0.5661 0.2778 0.6549 -0.8998 -1.1255 0.1249 -0.0610 0.0878 0.2917 23 FE2 3d1- 0.0512 -0.0548 0.0215 0.0495 -0.1401 -0.0140 0.0943 0.0216 -0.0279 0.0033 24 FE2 3d1- -0.2154 0.1116 -0.2366 -0.2514 0.6234 0.0131 -0.3379 -0.0878 0.1320 -0.0470 25 FE2 3d1- -0.2446 -0.0152 -0.0800 0.4237 0.5383 -1.4419 0.1827 0.0730 -0.1204 0.5460 26 FE2 4f3- 0.0008 0.0037 0.0010 -0.0071 -0.0062 -0.0063 0.0021 -0.0339 -0.0068 -0.0131 27 FE2 4f2- -0.8561 -0.1170 0.1108 0.0527 -0.1932 0.0254 0.0457 0.0160 -0.0060 -0.0438 28 FE2 4f1- 0.3964 0.0243 -0.1065 -0.0319 0.0828 -0.0791 -0.0269 -0.0091 0.0096 0.0209 29 H23 1s -0.0451 0.1156 -0.7473 -0.7628 -0.2351 -0.1278 1.2195 0.2597 -0.4993 -0.0341 30 H23 1s -0.2480 -0.1399 -2.2749 0.2987 0.1564 -0.2935 -0.5587 -0.3332 1.2526 -0.8697 31 O1 2py -0.0172 -0.0575 0.0097 -0.1573 -0.0593 -0.2222 -0.1309 0.0937 0.0527 -0.2059 32 O1 2py 0.0502 0.1899 0.0195 0.4146 0.1231 0.5883 0.3905 -0.2199 -0.1349 0.5119 33 O1 2py 0.0051 0.3145 -0.2966 -0.2298 -0.1047 0.0972 -0.0945 0.3521 -0.1098 -0.6734 34 O1 3d2- -0.0756 -0.0887 -0.0657 -0.0364 0.0644 0.0137 -0.0947 -0.0373 -0.0076 0.1351 35 O1 3d1- -0.0587 0.1185 -0.0155 0.0862 0.0518 -0.0922 -0.0027 0.0314 -0.0155 0.0557 36 O23 1s -0.2042 -0.5632 0.0551 -0.6316 0.4710 -0.0253 -1.1763 -0.2310 -0.1344 1.0413 37 O23 1s -0.4679 -0.8257 0.1395 -1.4173 0.7839 0.0451 -2.3532 -0.4153 -0.5501 2.4856 38 O23 2px 0.0431 0.2188 0.3468 0.0490 -0.0664 0.1603 0.0516 0.0074 0.0234 0.1557 39 O23 2px -0.1832 -0.7476 -1.3384 -0.3855 0.2811 -0.5870 -0.1680 -0.0362 0.0477 -0.3840 40 O23 2px -0.0095 -0.1833 0.0892 -0.4202 -0.3238 -0.6184 -0.0676 -0.2223 0.7875 -0.2386 41 O23 2py 0.0163 0.1447 0.6056 0.0445 -0.0831 0.0227 -0.0956 0.0459 -0.1907 0.0168 42 O23 2py -0.1903 -0.6866 -2.2443 -0.4446 0.3785 -0.2542 0.2900 -0.1928 0.6065 -0.0282 43 O23 2py 0.0222 -0.0569 -0.4216 -0.2507 -0.0297 -0.2539 0.1689 0.1878 0.0453 -0.8927 44 O23 2pz -0.1080 0.2309 0.1248 -0.0692 0.4251 -0.1861 0.0911 0.0727 -0.1127 -0.0862 45 O23 2pz 0.5096 -1.1510 -0.4170 0.1324 -1.7743 0.8123 -0.2207 -0.2396 0.2990 0.3832 46 O23 2pz 0.3193 -1.1919 0.2625 0.4565 -0.3035 -1.1167 1.0673 0.4935 -1.2039 0.4680 47 O23 3d2- 0.0581 -0.3257 0.4233 0.2749 0.2457 0.0813 -0.4838 -0.1319 0.1721 0.1421 48 O23 3d1- 0.0750 -0.5519 -0.0047 -0.0360 -0.1819 0.0467 0.1578 0.0066 -0.0504 -0.0122 49 O23 3d0 -0.0989 -0.0574 -0.4711 -0.2593 0.0218 0.0075 0.2166 -0.0086 -0.0590 0.1275 50 O23 3d1+ 0.1124 -0.4610 -0.0062 -0.0731 -0.1575 0.1383 0.0705 0.0787 -0.0419 -0.0400 51 O23 3d2+ -0.1368 0.0825 -0.3243 -0.2285 -0.0930 -0.0554 0.1554 0.0389 -0.0634 0.0181 52 N12 1s 0.0054 0.0247 0.0003 -0.0211 -0.0150 0.0256 0.0114 -0.0061 -0.0090 0.0404 53 N12 2px 0.0057 -0.0073 0.2070 -0.4479 -0.0464 -0.0783 0.1512 -0.2776 0.6242 0.1053 54 N12 2px 0.0354 -0.0421 -0.1035 -0.2409 -0.3638 0.0856 0.0817 -0.3327 0.2491 0.8994 55 N12 2py 0.0001 -0.1636 -0.0408 0.0277 -0.0402 0.0090 -0.3311 0.1459 -0.3153 -0.2022 56 N12 2py 0.0458 0.0268 -0.1691 -0.0515 -0.4142 0.1655 -0.4677 0.1451 -0.5254 0.1893 57 N12 2pz -0.0075 -0.0595 0.1059 0.2855 0.2854 -0.0892 0.4756 0.0071 0.0601 0.0681 58 N12 2pz 0.0500 -0.0489 -0.0459 -0.1832 -0.1431 0.3657 -0.0611 0.0061 -0.0010 -0.0285 59 N3 2py 0.0414 -0.0804 0.2235 -0.2282 0.0246 0.0182 0.0664 0.1315 -0.3747 0.1260 60 N3 2py 0.0001 0.1663 0.1750 -0.1281 0.1074 -0.0627 -0.0767 0.0067 0.3025 -0.6472 61 N45 1s -0.0073 0.0207 -0.0045 0.0033 0.0073 0.0282 0.0102 0.0058 -0.0074 0.0017 62 N45 2px 0.0300 -0.0369 0.0415 0.1053 -0.2510 -0.2818 0.0194 0.6265 0.2639 0.3463 63 N45 2px -0.0952 0.1482 -0.0927 -0.2107 0.2517 0.2495 -0.0231 0.5353 0.1341 0.2039 64 N45 2py -0.0013 -0.0106 0.0031 -0.0460 0.1120 -0.2571 -0.1116 -0.4188 -0.2111 0.0167 65 N45 2py -0.1092 0.0934 -0.1038 -0.1834 0.3203 -0.1981 -0.0753 -0.3224 -0.1548 -0.0145 66 N45 2pz -0.0445 0.0289 -0.0866 -0.0767 0.1601 -0.5217 -0.1199 -0.0366 -0.1264 0.2897 67 N45 2pz 0.0967 -0.0336 0.0749 -0.2022 -0.1839 0.1314 -0.1232 -0.1302 0.0242 0.0741 68 N6 2py -0.0283 0.0276 -0.0414 -0.1192 0.2939 0.1669 -0.1309 0.3739 0.1384 0.0449 69 N6 2py 0.0266 -0.0984 0.0239 0.1240 0.0116 -0.2493 -0.0565 0.3309 0.1254 0.0982 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 1 FE1 2py 0.0002 0.0005 0.0050 -0.0019 -0.0060 -0.0085 -0.0007 -0.0001 -0.0136 0.0228 2 FE1 2py -0.0936 -0.1023 -0.0915 0.0490 0.0594 0.0910 -0.0106 0.0026 0.0099 -0.0046 3 FE1 2py 0.1785 0.2412 0.1926 -0.1228 -0.1165 -0.2078 0.0312 -0.0075 -0.0373 0.0279 4 FE1 2py -0.2530 -1.0412 -0.5972 0.8449 0.8596 1.3446 -0.6879 -0.2835 -0.0635 -0.0213 5 FE1 2py -0.4035 0.3661 -0.8860 0.1784 0.2508 0.8691 -0.4261 -0.3916 1.4297 -0.7080 6 FE1 3d2- 0.0041 0.0486 -0.0188 0.0599 -0.0354 -0.0124 -0.0293 0.0148 0.0096 -0.0107 7 FE1 3d2- -0.0778 -0.2249 0.0894 -0.3714 0.1927 0.0563 0.2061 -0.0777 -0.0598 0.0560 8 FE1 3d2- 0.1810 1.5103 -0.6017 2.0105 -0.7440 -0.5220 -0.8551 0.7434 0.0440 0.1161 9 FE1 3d1- 0.0323 -0.0360 0.0276 -0.0205 0.0053 -0.0018 0.0022 -0.0059 0.0078 -0.0145 10 FE1 3d1- -0.2461 0.1474 -0.1628 0.0809 -0.0270 -0.0268 0.0512 0.0620 -0.0469 0.0928 11 FE1 3d1- 0.6098 0.1446 0.8403 -2.3417 0.0137 -0.6949 0.3727 -0.5077 -0.2806 -0.4017 12 FE1 4f3- 0.0019 -0.0103 0.0012 0.0015 0.0042 -0.0136 -0.0052 -0.0093 0.0182 0.0072 13 FE1 4f2- 0.0093 -0.0354 -0.0172 0.0299 -0.0041 0.0195 -0.0119 0.0104 0.0071 0.0095 14 FE1 4f1- 0.0166 -0.0177 -0.0127 0.0331 0.0015 0.0192 -0.0055 -0.0110 -0.0077 -0.0025 15 FE2 2py -0.0007 -0.0010 0.0002 0.0005 0.0088 0.0114 -0.0059 -0.0085 -0.0007 0.0203 16 FE2 2py 0.0695 0.0325 -0.0656 -0.0361 -0.1339 -0.1373 0.0664 0.0296 0.0033 -0.0090 17 FE2 2py -0.1790 -0.0608 0.1575 0.0743 0.2892 0.2973 -0.1479 -0.0793 -0.0117 0.0426 18 FE2 2py 1.3607 0.6474 -0.5996 -0.2573 -1.3200 -1.4955 0.4353 0.0945 -0.1589 -0.2377 19 FE2 2py 0.3116 0.2569 0.0737 0.1568 -0.5968 -0.6273 -0.1748 0.3813 -0.2872 0.3569 20 FE2 3d2- 0.1576 0.0161 -0.0126 0.0066 0.0296 0.0518 -0.0780 0.0060 0.0016 -0.0091 21 FE2 3d2- -0.7157 -0.0786 0.1136 0.0079 -0.0934 -0.2547 0.4525 -0.0114 -0.0121 0.0387 22 FE2 3d2- 0.6338 -0.1090 -0.3537 -0.9401 -0.3273 1.2072 -2.3682 -0.5381 0.1146 0.2389 23 FE2 3d1- -0.2106 -0.0090 -0.0226 -0.0597 -0.0926 -0.0401 0.0183 -0.0119 -0.0020 0.0070 24 FE2 3d1- 0.9731 0.0949 0.0733 0.3182 0.4358 0.1641 -0.0695 0.0545 0.0115 -0.0531 25 FE2 3d1- 0.0802 -0.2639 -1.1219 -1.8222 -1.5644 -0.4663 -0.4346 -0.2807 0.0143 0.2758 26 FE2 4f3- -0.0036 -0.0106 -0.0024 -0.0010 0.0078 -0.0137 -0.0055 0.0009 -0.0088 -0.0158 27 FE2 4f2- -0.0642 -0.0088 0.0667 0.0041 0.0157 0.0263 -0.0188 -0.0087 -0.0100 -0.0014 28 FE2 4f1- 0.0457 0.0026 -0.0325 -0.0065 -0.0199 -0.0123 0.0092 -0.0114 -0.0068 -0.0134 29 H23 1s 0.4554 0.3162 0.2721 -0.0543 -0.1024 0.0106 -0.6114 0.9727 0.3412 -0.0869 30 H23 1s -0.2214 0.1617 -0.5457 0.6991 0.2494 0.2285 0.4077 -4.1276 -1.6976 0.4934 31 O1 2py 0.0620 -0.2758 -0.0425 0.0029 0.0028 -0.0642 -0.0238 0.0446 0.0234 0.0214 32 O1 2py -0.2191 0.7752 0.2397 -0.0685 0.0816 0.1762 0.1694 -0.1735 -0.0992 -0.1190 33 O1 2py -0.2042 -1.7035 1.0146 -0.7056 1.2896 -1.1492 1.2442 -0.2177 -0.1854 0.0557 34 O1 3d2- 0.0471 0.0008 -0.1623 0.0621 -0.1365 0.0784 -0.0340 0.0434 0.0188 0.0206 35 O1 3d1- 0.0753 -0.0154 -0.0014 -0.1444 -0.0206 0.0068 -0.0327 -0.0427 0.0211 0.0249 36 O23 1s 0.7005 -0.8959 -0.7354 0.1539 -0.2342 0.0426 0.5101 0.3861 0.1635 -0.0403 37 O23 1s 1.2384 -2.1565 -1.8130 0.2109 -0.8242 -0.0469 1.2134 1.4906 0.6772 -0.0864 38 O23 2px -0.1996 -0.0078 0.0082 -0.0907 0.2168 -0.2914 -0.0652 -0.0104 0.0286 -0.0179 39 O23 2px 0.9424 0.0040 -0.2355 0.4512 -0.7211 0.9374 -0.0472 0.0033 -0.1103 0.1185 40 O23 2px 0.0959 0.3376 -1.1341 0.7142 0.7019 -1.5820 -2.6318 -1.9843 -0.3391 0.1092 41 O23 2py -0.1391 -0.0879 0.0731 -0.0859 -0.1163 0.1105 0.2197 0.1076 -0.0374 0.0089 42 O23 2py 0.9728 0.3003 -0.3131 0.4692 0.3565 -0.2113 -0.8644 -0.5169 0.0682 -0.0674 43 O23 2py 0.2600 0.2012 0.9380 0.2304 -0.0832 1.1467 1.0660 -2.8737 -2.7128 0.7559 44 O23 2pz 0.1180 0.1275 -0.2699 -0.1261 0.1569 0.0091 0.0848 -0.0091 -0.0029 -0.0238 45 O23 2pz -0.7728 -0.6672 0.9616 0.5405 -0.4074 0.2030 -0.3872 -0.0575 0.0006 0.1192 46 O23 2pz -0.4988 -0.8142 -2.3658 -2.9624 2.3743 2.7965 -0.7872 -1.1291 0.6055 -0.3318 47 O23 3d2- 0.1132 -0.0937 -0.0392 0.0332 0.1534 -0.0614 0.0401 -0.0581 0.0227 -0.0400 48 O23 3d1- -0.3188 -0.0763 -0.0995 -0.0868 0.0271 0.0754 0.0153 -0.0303 -0.0112 -0.0262 49 O23 3d0 0.1902 0.0565 0.0452 0.0071 0.0778 -0.0221 0.0088 0.0394 0.0068 -0.0637 50 O23 3d1+ -0.2538 -0.0236 -0.0419 0.1103 0.0307 0.0266 0.0380 -0.0119 0.0628 0.0298 51 O23 3d2+ -0.0284 -0.0583 -0.1720 0.0295 -0.0808 -0.1075 -0.1646 0.0451 0.0669 0.0285 52 N12 1s 0.0126 -0.0005 0.0287 -0.0402 -0.0234 -0.0862 -0.0283 -0.0063 -0.6219 0.9733 53 N12 2px 0.0058 0.1543 0.1171 -0.3416 -0.0479 0.2333 0.1753 -0.1114 0.5884 0.3511 54 N12 2px 0.0154 -0.4173 0.3537 -0.8207 0.1101 0.1565 0.2579 -0.2008 -1.0126 -0.5070 55 N12 2py 0.0437 0.4288 -0.0135 -0.2559 0.0808 -0.2320 -0.1454 0.0808 -0.2588 0.0044 56 N12 2py -0.0908 -0.0980 -0.1107 -0.2077 0.2357 0.0864 -0.0265 0.0382 0.0159 0.2791 57 N12 2pz 0.0358 -0.4503 -0.0086 0.5014 -0.0991 0.0128 -0.0503 -0.0894 -0.2518 -0.0277 58 N12 2pz -0.1858 -0.5555 -0.1495 1.0685 -0.1067 0.1123 0.0581 0.3817 0.1152 0.3641 59 N3 2py 0.1920 -0.0332 0.2163 0.0747 -0.1900 -0.1600 -0.0146 -0.4262 0.1974 -0.0567 60 N3 2py -0.2309 0.4393 -0.5406 0.5479 0.0812 0.2819 -0.1422 0.9007 -0.3354 0.2115 61 N45 1s 0.0224 0.0026 0.0139 0.0373 0.0923 0.0877 -0.0581 -0.0261 0.0515 0.1657 62 N45 2px 0.0920 0.2657 -0.0158 0.2860 0.2036 -0.0323 0.2904 0.0832 -0.1079 -0.0997 63 N45 2px -0.2165 0.3833 -0.0301 0.5006 0.1869 -0.2460 0.9404 0.0779 0.1041 0.0296 64 N45 2py -0.2678 0.0262 0.3577 0.1699 0.1794 0.1144 -0.2645 0.0587 0.2029 0.3011 65 N45 2py -0.6088 -0.0118 0.0172 -0.0329 -0.3138 -0.4012 0.1680 -0.0321 -0.2163 -0.4738 66 N45 2pz -0.4464 0.1320 0.2786 0.2470 0.1856 -0.0060 0.0850 0.1134 0.1519 0.2720 67 N45 2pz -0.2610 0.4093 0.6274 0.9445 0.5532 0.0245 0.0048 0.1105 -0.2145 -0.4496 68 N6 2py -0.2390 -0.0965 0.2325 -0.1204 -0.1099 0.2187 -0.3638 0.0043 -0.1786 -0.3438 69 N6 2py -0.0914 -0.1615 0.0821 -0.4454 -0.4821 0.2938 -0.5978 -0.0903 0.2268 0.6324 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0020 -0.0118 -0.0070 -0.0747 -0.0399 -0.0481 -0.5253 0.5901 0.9621 2 FE1 2py 0.0055 0.0005 -0.0002 -0.0063 -0.0063 -0.0147 -0.3470 0.3987 0.6721 3 FE1 2py -0.0226 -0.0094 -0.0051 -0.0872 -0.0353 -0.0232 0.1835 -0.2230 -0.4205 4 FE1 2py 0.2900 0.2548 0.0590 0.4722 -0.1580 0.1356 0.5173 -0.0061 0.8004 5 FE1 2py 0.1484 -0.2983 0.1823 0.9504 2.7268 0.7013 0.2684 0.0234 0.5235 6 FE1 3d2- 0.0013 0.0057 -0.0005 0.0017 -0.0029 0.0045 0.0000 -0.0005 -0.0009 7 FE1 3d2- -0.0250 -0.0396 0.0042 -0.0187 0.0487 -0.0313 -0.0024 0.0103 0.0037 8 FE1 3d2- 0.0248 0.3206 0.3719 0.0296 -1.5889 0.0512 -0.0563 -0.0267 -0.1939 9 FE1 3d1- 0.0057 0.0024 -0.0122 0.0022 -0.0007 0.0007 -0.0015 -0.0036 0.0005 10 FE1 3d1- -0.0561 -0.0246 0.0917 -0.0008 -0.0050 -0.0017 -0.0086 0.0311 -0.0080 11 FE1 3d1- -0.1722 -0.0427 -0.7667 -1.1608 0.0448 -0.4476 -0.0302 0.0218 -0.3391 12 FE1 4f3- 0.0005 -0.0015 0.0141 -0.0037 -0.0057 0.0004 -0.0004 -0.0002 -0.0006 13 FE1 4f2- 0.0067 -0.0015 0.0052 0.0085 -0.0043 0.0002 -0.0023 -0.0012 0.0016 14 FE1 4f1- -0.0013 0.0085 0.0056 -0.0046 0.0058 -0.0004 0.0036 -0.0029 0.0022 15 FE2 2py 0.0147 -0.0107 -0.0095 0.0220 0.0015 0.0990 0.2655 1.0974 -0.5237 16 FE2 2py -0.0117 -0.0052 -0.0037 0.0066 0.0023 0.0166 0.1740 0.7518 -0.3733 17 FE2 2py 0.0478 0.0056 -0.0019 0.0065 -0.0054 0.0939 -0.0866 -0.4422 0.2494 18 FE2 2py -0.3178 0.0005 -0.1837 -0.3107 -0.5460 -0.7961 0.4454 0.2773 -0.2789 19 FE2 2py 0.4379 0.1993 -0.0759 -0.2422 -0.7224 -0.3603 -2.9768 0.0097 -1.7952 20 FE2 3d2- 0.0141 0.0177 0.0065 -0.0031 0.0024 -0.0054 0.0012 -0.0013 0.0010 21 FE2 3d2- -0.1021 -0.0997 -0.0132 0.0463 -0.0061 0.0305 -0.0111 0.0135 -0.0020 22 FE2 3d2- 0.8312 0.0514 -0.6776 -1.0174 0.3686 0.4196 0.7786 -0.1172 0.4950 23 FE2 3d1- -0.0217 -0.0233 -0.0092 -0.0052 0.0018 0.0070 -0.0042 0.0030 0.0003 24 FE2 3d1- 0.1201 0.1472 0.0625 0.0470 -0.0354 -0.0570 0.0239 -0.0242 -0.0068 25 FE2 3d1- -0.0634 -0.6604 -0.8619 -1.0298 0.2073 -0.4424 -0.4282 0.0765 -0.5190 26 FE2 4f3- 0.0139 -0.0214 0.0122 -0.0032 -0.0020 -0.0009 -0.0002 0.0001 -0.0005 27 FE2 4f2- -0.0009 0.0106 0.0066 0.0034 -0.0049 0.0021 -0.0039 0.0048 -0.0021 28 FE2 4f1- -0.0147 0.0034 0.0060 0.0037 -0.0057 -0.0004 0.0020 -0.0025 -0.0009 29 H23 1s 0.0956 0.0526 0.0783 -0.0718 0.1872 0.2112 -0.1087 -0.0525 -0.0564 30 H23 1s -0.0557 0.0192 -0.6657 0.0964 -1.8700 -1.2827 1.5139 -0.0896 0.6172 31 O1 2py 0.0162 -0.0128 -0.0124 0.0068 -0.0182 -0.0093 0.0156 0.0005 0.0071 32 O1 2py -0.0973 0.0956 0.0452 -0.0140 0.1349 0.0583 -0.1170 -0.0098 -0.0560 33 O1 2py -0.2189 -0.4141 0.2176 0.1376 -0.4383 -0.4373 0.7527 -0.0175 0.3374 34 O1 3d2- 0.0131 -0.0047 -0.0221 0.0143 0.0118 -0.0028 -0.0165 0.0086 -0.0048 35 O1 3d1- 0.0003 0.0138 -0.0184 -0.0292 0.0185 0.0003 0.0088 0.0020 -0.0072 36 O23 1s -0.0844 -0.1351 0.0697 0.3118 0.3144 -0.1663 -0.1922 0.0497 -0.0763 37 O23 1s -0.2601 -0.4925 0.2408 0.9171 1.1596 -0.3401 -0.8069 0.2512 -0.2998 38 O23 2px -0.0491 0.0041 0.0358 -0.0087 0.0441 0.0212 -0.0317 0.0249 -0.0062 39 O23 2px 0.2146 0.0163 -0.2195 0.0708 -0.2718 -0.1716 0.2213 -0.0685 0.0780 40 O23 2px 0.3864 -0.0186 0.2274 -0.7549 -1.6679 -0.3398 1.2915 -0.0598 0.5477 41 O23 2py -0.0449 -0.0226 0.0105 -0.0022 0.0138 0.0117 -0.0045 0.0433 0.0127 42 O23 2py 0.2253 0.1193 -0.0635 0.0482 -0.1745 -0.1724 0.1107 -0.1367 -0.0004 43 O23 2py -0.5411 0.4391 -1.0558 -0.5042 -3.4626 -1.4157 3.7737 -0.1372 1.6894 44 O23 2pz -0.0332 0.0038 0.0269 -0.0174 0.0002 -0.0576 0.0055 0.0043 -0.0018 45 O23 2pz 0.2187 -0.0280 -0.1574 0.1792 0.0077 0.4305 -0.0546 -0.0611 0.1360 46 O23 2pz 0.0857 -0.1190 -0.0548 -0.7232 2.5157 -0.4523 1.5088 -0.0447 1.2563 47 O23 3d2- 0.0154 0.0182 0.0270 0.0065 0.0175 -0.0051 -0.0101 -0.0047 -0.0056 48 O23 3d1- 0.0003 -0.0368 -0.0149 0.0070 0.0387 0.0153 0.0225 0.0026 0.0098 49 O23 3d0 -0.0195 0.0390 0.0234 0.0218 0.0288 -0.0146 0.0044 -0.0029 0.0016 50 O23 3d1+ -0.0410 0.0251 0.0261 0.0334 -0.0152 0.0157 0.0022 -0.0016 0.0132 51 O23 3d2+ 0.0270 -0.0515 0.0187 -0.0035 -0.0025 -0.0018 -0.0144 0.0119 -0.0045 52 N12 1s 0.0064 -0.1860 0.6172 0.3725 0.5416 0.1573 0.0534 -0.0255 0.0641 53 N12 2px 0.0835 -0.1371 0.4874 0.0387 -0.2985 0.0122 0.0039 -0.0053 0.0086 54 N12 2px -0.1427 0.1748 -1.0410 -0.2129 0.7750 -0.0852 -0.0181 0.0301 0.0127 55 N12 2py 0.1077 -0.1360 -0.3444 0.5510 0.1016 0.0632 -0.0123 0.0049 0.0420 56 N12 2py -0.2041 0.2816 0.7332 -1.2289 -0.5459 -0.2152 0.1365 -0.0170 -0.0427 57 N12 2pz -0.1630 0.1995 0.2131 -0.5283 0.3928 0.0091 -0.0009 0.0084 -0.0127 58 N12 2pz 0.2881 -0.2715 -0.1371 1.2818 -1.3123 0.0089 0.0276 -0.0179 0.1283 59 N3 2py 0.0437 -0.0786 0.0022 0.0744 0.1235 0.0238 -0.0018 0.0030 0.0075 60 N3 2py -0.0999 0.2384 0.1990 -0.0990 -0.5686 -0.0348 0.0647 -0.0254 -0.0124 61 N45 1s -1.0362 -0.9533 -0.2804 -0.1456 -0.0441 -0.0246 -0.2541 -0.0231 -0.1643 62 N45 2px 0.4740 -0.6765 -0.0120 -0.2898 0.0262 0.0643 0.0436 -0.0092 0.0040 63 N45 2px -1.0962 1.1088 0.2647 0.8945 -0.1225 -0.2372 -0.0209 0.0823 0.0139 64 N45 2py -0.2031 0.1426 -0.2102 0.0521 0.1250 -0.5041 -0.0864 0.0295 -0.0819 65 N45 2py 0.0434 -0.4531 0.2911 -0.1534 -0.2819 1.0851 0.6834 -0.0482 0.4217 66 N45 2pz 0.3840 -0.0828 -0.2337 -0.1288 0.2007 -0.5139 0.1365 0.0069 0.0383 67 N45 2pz -0.4464 0.4429 0.6909 0.5582 -0.5347 1.1690 -0.7651 -0.0778 -0.2327 68 N6 2py 0.0150 -0.1357 0.3574 0.1488 -0.0227 -0.3457 -0.0707 0.0229 -0.0492 69 N6 2py 0.1213 0.1242 -0.9018 -0.6090 0.0859 0.8264 0.3356 -0.0971 0.2090 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4698 2.4958 0.4580 0.7795 1.8217 3.7726 0.0621 0.0188 0.0625 0.0310 2px 2.2723 2.1668 0.0000 0.0000 1.5137 2.3907 0.6091 0.1587 0.5934 1.1695 2pz 2.2829 2.3743 0.0000 0.0000 1.6477 3.4510 1.2354 0.7722 1.2331 0.6282 3d0 2.0164 2.0060 0.0000 0.0000 0.0050 0.0100 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0912 0.9154 0.0000 0.0000 0.0034 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0468 1.3634 0.0000 0.0000 0.0074 0.0091 0.0000 0.0000 0.0000 0.0000 4f0 0.0027 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0024 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2360 2.0639 0.0000 0.0000 1.8941 3.0904 1.7791 0.7707 1.7483 -0.0147 3d2- 1.0490 1.4157 0.0000 0.0000 0.0034 0.0133 0.0000 0.0000 0.0000 0.0000 3d1- 1.1119 0.8470 0.0000 0.0000 0.0033 0.0068 0.0000 0.0000 0.0000 0.0000 4f3- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0021 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0024 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5918 15.6630 0.4580 0.7795 6.8997 12.7505 3.6858 1.7204 3.6372 1.8141 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.77038156 0.00000000 -1.04185551 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.76924773 0.00000000 -1.04185551 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.33852985 0.00000000 3.84801345 -221.34924842 0.00000000 -462.65445136 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.29240085 0.00000000 3.84801345 -37.31147684 0.00000000 -5.85665300 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.66332004 0.00000000 5.77202018 121.14724219 0.00000000 -240.81056223 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.70833594 0.00000000 5.77202018 -15.23694991 0.00000000 31.94528585 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00000905 0.00001260 0.00000355 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM 0.00269296 -0.00271953 -0.00002657 ATVX -0.00002981 -0.00003986 -0.00006967 AIVX 0.00029061 -0.00023862 0.00005199 VJAIP 0.00009281 0.00000000 0.00009281 VJAIM 0.00015613 0.00000000 0.00015613 BVATP 0.00021851 -0.00020574 0.00001277 BVATM -0.00054355 0.00054156 -0.00000199 BJATP -0.00004565 0.00000000 -0.00004565 BJATM 0.00004143 0.00000000 0.00004143 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: 0.00286439 -0.00264959 0.00021480 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 9180.8013950.60 Properties 863.50 978.31 Gradients 116.42 145.41 Total time24597.9044490.68 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.35711025 0.00021480 0.00020274 -0.34470106 1 2 1 -0.35711025 0.00021480 2 0.00020274 -0.34470106 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.35711025 2 0.00020877 -0.34470106 Energies and eigenvectors: -304.35711376 -304.34469755 0.99985859 0.01681644 -0.01681644 0.99985859 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3 uu2uuu uuuu 0.985738 0.971679 4 uuu2uu uuuu -0.168289 0.028321 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3 uu2uuu uuuu -0.168289 0.028321 4 uuu2uu uuuu -0.985738 0.971679 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.19 14.00 0.66 6.00 0.28 11 JOBMIX 426.68 0.00 0.00 32.00 292.15 15 JOBIPH 426.68 36.00 429.23 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 15039.0021290260.59 7121.00 9794570.79 60 LUSCR2 22974.69 3102.00 362981.21 120.00 14168.61 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 47481.0026768740.34 16830.0010336103.33 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 3901.69 0.16 TR2NSB 16 373.39 0.02 SIGMA1 39034 0.97 0.00 CNTRCT 780 0.80 0.00 SBDIAG 2 483.37 0.02 PCG 2 829.93 0.03 RESDIA 20 256.02 0.01 SIGMA 22 16490.83 0.67 DIADNS 48 1065.40 0.04 TRDNS2O 2 507.57 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 24597.97 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Thu Dec 19 15:59:56 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Existing file returncode --- Start Module: rasscf at Thu Dec 19 15:59:57 CET 2002 Input File: yannick.temp_interpret.13757 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Thu Dec 19 2002 at 15:59:58 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Dec 18 16:20:42 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 2 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4 Number of determinants 4 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 4 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 6 0 -302.90356533 0.00E+00 1 60 2 -0.11E+00 0.89E-02 0.92 0.00 SX NO 14.76 2 1 6 0 -302.90839352 -0.48E-02 1 60 2 -0.17E-01 0.75E-02 0.92 1.42 QN YES 7.73 3 1 5 0 -302.90957557 -0.12E-02 1 60 2 0.18E-01 0.17E-02 0.92 1.15 QN YES 7.78 4 1 5 0 -302.90970778 -0.13E-03 1 60 2 0.80E-02 0.13E-02 0.92 1.45 QN YES 7.27 5 1 5 0 -302.90973745 -0.30E-04 4 11 2 -0.80E-03 -0.93E-03 0.92 1.22 QN YES 7.29 6 1 5 0 -302.90974409 -0.66E-05 1 60 2 -0.17E-02 -0.11E-02 0.92 2.14 LS YES 7.38 7 1 5 0 -302.90974675 -0.27E-05 1 60 2 -0.32E-02 -0.61E-03 0.92 1.01 QN YES 7.38 8 1 5 0 -302.90975056 -0.38E-05 1 60 2 -0.14E-02 -0.87E-03 0.92 2.42 LS YES 7.18 9 1 5 0 -302.90975257 -0.20E-05 1 60 2 0.13E-02 0.35E-03 0.92 1.00 QN YES 7.47 10 1 4 0 -302.90975381 -0.12E-05 1 60 2 0.83E-03 0.53E-03 0.92 2.50 LS YES 7.47 11 1 4 0 -302.90975485 -0.10E-05 6 18 2 -0.15E-03 0.30E-03 0.92 1.57 LS YES 7.54 12 1 4 0 -302.90975500 -0.16E-06 1 60 2 -0.28E-03 0.25E-03 0.92 1.00 QN YES 7.46 13 1 4 0 -302.90975558 -0.57E-06 1 60 2 -0.27E-03 0.38E-03 0.92 2.50 LS YES 7.56 14 1 4 0 -302.90975613 -0.55E-06 1 60 2 -0.27E-03 0.36E-03 0.92 1.95 LS YES 7.46 15 1 4 0 -302.90975630 -0.17E-06 3 98 1 0.32E-03 -0.33E-03 0.92 1.00 QN YES 7.57 16 1 4 0 -302.90975680 -0.50E-06 3 98 1 0.16E-03 -0.50E-03 0.92 2.50 LS YES 7.22 17 1 4 0 -302.90975718 -0.39E-06 1 60 2 0.30E-03 0.52E-03 0.92 1.38 QN YES 7.58 18 1 4 0 -302.90975762 -0.44E-06 1 60 2 0.27E-03 0.78E-03 0.92 2.50 LS YES 7.52 19 1 4 0 -302.90975789 -0.27E-06 3 98 1 -0.27E-03 0.21E-03 0.92 1.09 QN YES 7.45 20 1 4 0 -302.90975819 -0.30E-06 3 98 1 -0.10E-03 0.25E-03 0.92 2.22 LS YES 7.84 21 1 4 0 -302.90975832 -0.13E-06 1 60 2 -0.24E-03 0.87E-04 0.92 1.00 QN YES 7.81 22 1 4 0 -302.90975843 -0.11E-06 1 60 2 -0.11E-03 0.12E-03 0.92 2.42 LS YES 7.93 23 1 4 0 -302.90975848 -0.55E-07 1 60 2 0.74E-04 -0.12E-03 0.92 1.00 QN YES 7.77 24 1 4 0 -302.90975852 -0.39E-07 1 60 2 0.60E-04 -0.11E-03 0.92 1.95 LS YES 7.82 25 1 4 0 -302.90975853 -0.12E-07 2 94 1 0.50E-04 -0.58E-04 0.92 1.00 QN YES 7.81 Convergence after 25 iterations 26 1 4 0 -302.90975856 -0.25E-07 3 98 1 -0.38E-04 -0.58E-04 0.92 1.00 QN YES 6.96 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -302.931857 conf/sym 111111 2222 Coeff Weight 1 uuuuuu 2uuu 0.99989 0.99978 printout of CI-coefficients larger than 0.05 for root 2 energy= -302.887660 conf/sym 111111 2222 Coeff Weight 4 uuuuuu uuu2 -0.99989 0.99978 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 sym 2: 2.000000 1.000000 1.000000 1.000000 Natural orbitals and occupation numbers for root 2 sym 1: 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 1.000000 2.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 2 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 4 Number of determinants 4 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -302.90975856 RASSCF energy for state 2 -302.88766001 Super-CI energy -0.00000001 RASSCF energy change -0.00000003 Max change in MO coefficients 0.113E-03 Max non-diagonal density matrix element -0.575E-04 Maximum BLB matrix element -0.378E-04 (orbital pair 3, 98 in symmetry 1) Norm of electronic gradient 0.118E+00 Final state energy(ies): ------------------------ root number 1 E = -302.93185711 a.u. root number 2 E = -302.88766001 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6191 -4.6174 -3.0666 -3.0604 -3.0589 -3.0550 -1.7178 -1.5527 -1.1195 -0.9828 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0790 0.4227 0.0011 -0.0013 0.0050 -0.0005 0.0145 -0.0110 0.0297 0.0292 2 FE1 1s 0.1387 0.7428 0.0027 -0.0018 0.0118 -0.0007 0.0304 -0.0228 0.0629 0.0603 3 FE1 1s 0.0954 0.5097 -0.0002 -0.0045 0.0002 -0.0015 0.0210 -0.0180 0.0481 0.0580 4 FE1 1s 0.0055 0.0243 0.0037 0.0088 -0.0033 0.0051 -0.0644 0.0411 -0.0543 -0.0945 5 FE1 1s -0.0048 -0.0177 -0.0118 0.0104 0.0094 0.0005 0.0126 0.0081 0.0516 0.0025 6 FE1 1s -0.0001 0.0000 -0.0001 0.0016 0.0007 0.0005 0.0009 -0.0004 -0.0011 0.0083 7 FE1 2px -0.0002 -0.0008 -0.0045 -0.0294 0.1061 -0.0083 -0.0024 -0.0038 -0.0028 -0.0031 8 FE1 2px -0.0009 -0.0049 -0.0300 -0.1947 0.7016 -0.0550 -0.0169 -0.0266 -0.0199 -0.0220 9 FE1 2px -0.0008 -0.0047 -0.0168 -0.1066 0.3830 -0.0298 -0.0058 -0.0094 -0.0096 -0.0064 10 FE1 2px -0.0002 0.0001 -0.0007 -0.0012 0.0065 -0.0031 0.0092 0.0185 0.0123 0.0241 11 FE1 2px -0.0005 0.0001 0.0003 0.0005 0.0005 -0.0009 0.0021 -0.0018 0.0003 -0.0088 12 FE1 2pz -0.0001 -0.0002 0.0920 0.0564 0.0204 0.0101 -0.0041 0.0028 -0.0072 -0.0020 13 FE1 2pz -0.0004 -0.0012 0.6082 0.3727 0.1351 0.0667 -0.0285 0.0197 -0.0509 -0.0141 14 FE1 2pz 0.0000 -0.0001 0.3345 0.2054 0.0738 0.0367 -0.0112 0.0085 -0.0218 -0.0038 15 FE1 2pz 0.0010 -0.0044 0.0033 -0.0051 -0.0008 -0.0035 0.0188 -0.0190 0.0096 0.0025 16 FE1 2pz 0.0005 0.0036 0.0005 -0.0029 -0.0024 -0.0003 -0.0065 -0.0015 -0.0168 -0.0257 17 FE1 3d0 0.0003 0.0012 -0.0017 -0.0016 0.0021 -0.0004 -0.0021 0.0009 -0.0159 0.0140 18 FE1 3d0 -0.0003 0.0002 -0.0020 0.0027 0.0018 0.0013 -0.0021 0.0019 -0.0115 0.0066 19 FE1 3d0 0.0009 0.0033 0.0056 0.0025 -0.0005 0.0015 -0.0080 0.0008 0.0029 0.0097 20 FE1 3d1+ -0.0001 -0.0004 -0.0054 -0.0036 -0.0002 -0.0007 -0.0079 -0.0131 -0.0174 -0.0163 21 FE1 3d1+ -0.0001 -0.0001 -0.0029 -0.0019 0.0010 -0.0009 -0.0065 -0.0111 -0.0094 -0.0139 22 FE1 3d1+ 0.0010 -0.0003 0.0018 -0.0003 0.0003 0.0021 -0.0002 0.0000 -0.0080 -0.0103 23 FE1 3d2+ 0.0001 0.0005 0.0014 0.0023 -0.0058 0.0005 0.0048 0.0079 0.0078 0.0142 24 FE1 3d2+ -0.0005 -0.0012 0.0008 0.0015 -0.0033 0.0005 0.0024 0.0057 0.0009 0.0072 25 FE1 3d2+ 0.0015 -0.0001 0.0001 -0.0017 0.0018 0.0003 -0.0040 0.0028 0.0074 0.0124 26 FE1 4f0 0.0000 -0.0001 -0.0001 -0.0003 0.0001 -0.0001 -0.0004 0.0002 -0.0001 -0.0011 27 FE1 4f1+ 0.0000 -0.0001 -0.0002 -0.0002 0.0002 0.0000 0.0003 0.0005 0.0007 -0.0001 28 FE1 4f2+ 0.0000 0.0002 -0.0005 -0.0002 -0.0006 0.0000 -0.0003 -0.0007 -0.0004 -0.0004 29 FE1 4f3+ 0.0000 -0.0001 -0.0002 0.0001 -0.0008 0.0000 -0.0004 0.0003 -0.0003 -0.0010 30 FE2 1s 0.4247 -0.0796 0.0030 -0.0035 -0.0007 0.0013 0.0145 -0.0109 0.0283 -0.0333 31 FE2 1s 0.7511 -0.1408 0.0061 -0.0082 -0.0017 0.0027 0.0309 -0.0226 0.0604 -0.0695 32 FE2 1s 0.5029 -0.0939 0.0031 0.0000 0.0001 0.0012 0.0193 -0.0178 0.0446 -0.0641 33 FE2 1s 0.0231 -0.0063 -0.0080 0.0011 -0.0002 -0.0031 -0.0548 0.0384 -0.0429 0.0984 34 FE2 1s -0.0050 0.0120 0.0117 -0.0113 -0.0079 -0.0009 0.0003 -0.0120 -0.0201 -0.0080 35 FE2 1s 0.0011 0.0004 0.0007 -0.0023 -0.0010 -0.0006 -0.0003 -0.0010 -0.0049 -0.0039 36 FE2 2px -0.0004 0.0001 0.0104 -0.0353 -0.0012 0.1047 -0.0025 -0.0039 -0.0028 0.0036 37 FE2 2px -0.0025 0.0005 0.0691 -0.2342 -0.0082 0.6944 -0.0170 -0.0270 -0.0194 0.0256 38 FE2 2px -0.0023 0.0005 0.0372 -0.1253 -0.0046 0.3701 -0.0053 -0.0091 -0.0096 0.0104 39 FE2 2px -0.0004 0.0000 0.0013 -0.0036 -0.0005 0.0132 0.0032 0.0191 0.0086 -0.0267 40 FE2 2px 0.0001 -0.0001 0.0004 -0.0007 -0.0002 0.0007 -0.0008 -0.0015 0.0052 -0.0086 41 FE2 2pz 0.0007 -0.0001 -0.0595 0.0835 0.0233 0.0345 0.0043 -0.0029 0.0072 -0.0021 42 FE2 2pz 0.0043 -0.0006 -0.3944 0.5538 0.1548 0.2287 0.0295 -0.0201 0.0507 -0.0145 43 FE2 2pz 0.0027 -0.0006 -0.2127 0.2981 0.0833 0.1227 0.0109 -0.0080 0.0204 -0.0010 44 FE2 2pz 0.0044 -0.0033 -0.0084 0.0016 0.0004 -0.0002 -0.0124 0.0148 -0.0114 -0.0046 45 FE2 2pz -0.0002 0.0029 0.0036 -0.0044 -0.0024 -0.0010 0.0013 -0.0025 0.0026 -0.0275 46 FE2 3d0 0.0001 0.0001 -0.0028 0.0026 0.0008 0.0022 -0.0037 0.0046 -0.0886 -0.1329 47 FE2 3d0 0.0014 -0.0005 -0.0030 -0.0014 -0.0004 0.0007 -0.0031 0.0028 -0.0358 -0.0442 48 FE2 3d0 -0.0043 -0.0013 -0.0031 0.0026 0.0012 -0.0044 0.0045 -0.0019 0.0188 -0.0453 49 FE2 3d1+ -0.0009 0.0001 0.0015 -0.0026 -0.0005 0.0018 0.0073 0.0148 0.0309 0.0037 50 FE2 3d1+ -0.0002 0.0000 0.0010 -0.0018 -0.0001 0.0015 0.0064 0.0124 0.0145 -0.0055 51 FE2 3d1+ 0.0007 -0.0002 0.0006 -0.0005 -0.0003 0.0023 -0.0050 0.0016 -0.0017 -0.0009 52 FE2 3d2+ -0.0005 0.0001 0.0001 0.0001 -0.0001 -0.0019 0.0037 0.0070 -0.0128 -0.0444 53 FE2 3d2+ -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0008 0.0026 0.0061 -0.0040 -0.0196 54 FE2 3d2+ 0.0000 0.0002 -0.0002 -0.0011 0.0007 0.0023 -0.0013 0.0019 0.0094 -0.0021 55 FE2 4f0 0.0001 0.0000 -0.0045 0.0060 0.0017 0.0030 0.0006 -0.0004 0.0001 -0.0015 56 FE2 4f1+ 0.0000 0.0000 -0.0003 0.0012 0.0000 -0.0041 0.0003 0.0006 0.0009 0.0003 57 FE2 4f2+ -0.0001 0.0000 -0.0011 0.0037 0.0001 -0.0108 0.0006 0.0010 0.0005 -0.0008 58 FE2 4f3+ 0.0000 0.0000 0.0048 -0.0066 -0.0019 -0.0034 -0.0006 0.0005 -0.0005 0.0012 59 H1 1s 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0036 0.1128 0.0307 -0.0023 60 H1 1s -0.0014 -0.0005 -0.0003 -0.0005 0.0000 -0.0016 0.0059 0.0095 0.0111 -0.0057 61 H23 1s 0.0003 0.0001 -0.0002 -0.0003 -0.0003 0.0001 -0.1504 -0.0131 0.2828 -0.0139 62 H23 1s -0.0015 -0.0008 -0.0012 -0.0022 -0.0003 0.0011 0.0182 -0.0026 0.0277 0.0132 63 O1 1s -0.0010 -0.0004 0.0033 0.0009 -0.0030 -0.0048 0.0169 -0.4377 -0.0179 -0.0003 64 O1 1s -0.0012 -0.0002 -0.0032 -0.0024 0.0034 0.0001 -0.0181 0.5169 0.0172 -0.0031 65 O1 2px -0.0006 -0.0004 0.0033 0.0009 -0.0027 -0.0035 0.0030 0.0324 0.0631 -0.0051 66 O1 2px 0.0002 0.0001 0.0034 0.0024 -0.0021 0.0001 0.0007 0.0084 0.0484 -0.0069 67 O1 2px 0.0019 0.0015 -0.0007 0.0025 -0.0012 -0.0005 -0.0112 0.0215 -0.0069 0.0019 68 O1 2pz -0.0005 0.0007 -0.0007 -0.0023 0.0021 -0.0043 0.0003 0.0020 0.0003 -0.0360 69 O1 2pz 0.0008 -0.0004 -0.0014 -0.0023 0.0026 -0.0011 -0.0007 0.0028 0.0001 -0.0272 70 O1 2pz 0.0008 0.0024 0.0037 -0.0011 -0.0028 0.0027 -0.0021 -0.0025 -0.0053 0.0241 71 O1 3d0 0.0001 0.0001 0.0003 -0.0003 0.0005 0.0003 0.0004 -0.0060 -0.0008 0.0000 72 O1 3d1+ 0.0002 -0.0003 0.0006 0.0012 -0.0009 0.0013 0.0000 -0.0001 0.0000 0.0016 73 O1 3d2+ 0.0002 0.0002 -0.0011 -0.0002 0.0006 0.0004 -0.0008 0.0171 0.0012 -0.0003 74 O23 1s -0.0018 -0.0005 0.0081 -0.0055 0.0021 0.0023 0.6538 0.0350 0.0504 0.0021 75 O23 1s -0.0022 -0.0006 -0.0061 -0.0010 -0.0046 -0.0009 -0.7361 -0.0477 -0.0770 0.0079 76 O23 2px 0.0007 0.0003 -0.0040 0.0015 -0.0008 -0.0002 0.0237 0.0119 -0.3433 0.0443 77 O23 2px -0.0004 -0.0001 -0.0035 -0.0022 -0.0002 0.0020 0.0068 0.0030 -0.2701 0.0381 78 O23 2px 0.0003 -0.0018 0.0007 -0.0020 0.0002 0.0000 0.0258 0.0018 -0.0322 0.0297 79 O23 2py 0.0011 0.0007 -0.0067 0.0037 -0.0024 -0.0019 0.0394 0.0137 -0.6446 0.0163 80 O23 2py -0.0002 0.0002 -0.0052 -0.0006 -0.0041 -0.0007 0.0073 0.0049 -0.5115 0.0223 81 O23 2py -0.0038 -0.0029 0.0006 -0.0015 -0.0001 -0.0002 0.0514 -0.0033 -0.0604 0.0085 82 O23 2pz -0.0011 0.0009 0.0004 -0.0057 -0.0044 0.0017 -0.0001 -0.0007 -0.0190 -0.8187 83 O23 2pz 0.0012 -0.0012 -0.0018 -0.0019 -0.0034 0.0005 0.0028 0.0003 -0.0148 -0.6116 84 O23 2pz 0.0042 0.0040 0.0086 -0.0031 -0.0014 -0.0006 -0.0068 -0.0045 -0.0268 0.0320 85 O23 3d2- 0.0004 0.0003 -0.0020 0.0002 -0.0002 0.0004 -0.0230 -0.0008 0.0167 -0.0004 86 O23 3d1- -0.0004 0.0007 -0.0005 -0.0018 -0.0022 0.0007 -0.0003 -0.0001 0.0018 -0.0025 87 O23 3d0 0.0002 0.0001 0.0008 0.0001 -0.0005 -0.0005 0.0074 0.0005 -0.0144 0.0025 88 O23 3d1+ -0.0002 0.0004 -0.0004 -0.0011 -0.0005 -0.0005 0.0000 0.0000 0.0011 -0.0018 89 O23 3d2+ -0.0002 -0.0002 0.0011 -0.0008 0.0011 0.0008 0.0155 0.0014 -0.0080 0.0004 90 N12 1s 0.0003 0.0014 0.0012 0.0006 0.0014 0.0001 -0.0011 0.0009 -0.0049 -0.0159 91 N12 2px 0.0000 0.0001 -0.0010 -0.0005 -0.0008 0.0000 0.0016 -0.0012 0.0110 0.0388 92 N12 2px -0.0002 -0.0002 -0.0012 0.0001 -0.0027 -0.0008 -0.0013 -0.0073 0.0068 0.0357 93 N12 2py 0.0000 0.0003 -0.0018 -0.0008 -0.0017 -0.0001 0.0018 -0.0030 0.0186 0.0648 94 N12 2py 0.0009 -0.0002 -0.0008 -0.0013 -0.0016 0.0004 -0.0024 -0.0019 0.0145 0.0612 95 N12 2pz 0.0000 0.0002 -0.0013 -0.0006 -0.0014 -0.0001 0.0017 -0.0027 0.0155 0.0546 96 N12 2pz -0.0005 -0.0009 -0.0036 -0.0018 -0.0020 -0.0006 0.0023 -0.0006 0.0118 0.0575 97 N3 1s 0.0001 0.0006 0.0004 0.0005 -0.0007 0.0002 -0.0001 0.0005 -0.0008 -0.0021 98 N3 2px 0.0000 -0.0001 0.0007 0.0007 -0.0008 0.0001 -0.0006 0.0005 -0.0018 -0.0066 99 N3 2px -0.0003 -0.0015 -0.0016 -0.0009 0.0006 -0.0004 0.0006 -0.0008 0.0017 0.0005 100 N3 2pz 0.0000 0.0002 -0.0005 -0.0005 0.0006 -0.0001 0.0010 -0.0006 0.0024 0.0105 101 N3 2pz -0.0003 -0.0016 -0.0015 -0.0018 0.0019 -0.0001 0.0026 -0.0003 -0.0001 0.0120 102 N45 1s 0.0016 -0.0004 0.0009 -0.0018 -0.0004 0.0007 -0.0013 0.0009 -0.0041 0.0165 103 N45 2px 0.0001 0.0000 -0.0009 0.0014 0.0003 -0.0003 0.0016 -0.0014 0.0091 -0.0398 104 N45 2px -0.0017 0.0001 -0.0019 0.0037 0.0001 -0.0027 -0.0013 -0.0071 0.0050 -0.0312 105 N45 2py 0.0001 0.0000 -0.0016 0.0026 0.0005 -0.0009 0.0021 -0.0031 0.0160 -0.0639 106 N45 2py -0.0025 0.0002 -0.0028 0.0036 0.0014 -0.0008 0.0018 -0.0024 0.0164 -0.0643 107 N45 2pz 0.0001 0.0000 0.0012 -0.0021 -0.0004 0.0009 -0.0022 0.0029 -0.0122 0.0572 108 N45 2pz -0.0018 0.0005 0.0016 -0.0012 -0.0004 -0.0021 0.0036 -0.0027 -0.0060 0.0389 109 N6 1s 0.0007 -0.0002 0.0003 -0.0003 -0.0002 -0.0014 -0.0003 0.0007 -0.0021 0.0100 110 N6 2px 0.0000 0.0000 0.0006 -0.0005 -0.0003 -0.0025 -0.0014 0.0015 -0.0094 0.0473 111 N6 2px 0.0011 -0.0001 0.0009 -0.0008 -0.0004 -0.0019 -0.0023 -0.0003 -0.0099 0.0497 112 N6 2pz 0.0000 0.0000 0.0004 -0.0003 -0.0002 -0.0018 -0.0014 0.0010 -0.0067 0.0363 113 N6 2pz -0.0004 0.0002 0.0008 -0.0002 -0.0002 -0.0018 -0.0012 -0.0007 -0.0052 0.0306 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9412 -0.8642 -0.8560 -0.8342 -0.8198 -0.7849 -0.7635 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1.0000 1.0000 1 FE1 1s -0.0187 -0.0068 0.0059 0.0253 -0.0300 0.0007 0.0029 -0.0023 0.0182 0.0004 2 FE1 1s -0.0387 -0.0139 0.0115 0.0533 -0.0538 0.0010 0.0057 -0.0029 0.0319 -0.0007 3 FE1 1s -0.0374 -0.0145 0.0150 0.0486 -0.0931 0.0016 0.0094 -0.0110 0.0563 0.0071 4 FE1 1s 0.0665 0.0110 -0.0088 0.0296 0.0482 0.0833 -0.1387 0.0162 -0.0132 -0.0133 5 FE1 1s -0.0296 0.1506 -0.1171 -0.2591 -0.1182 -0.2842 0.2872 0.0390 -0.0837 -0.0591 6 FE1 1s 0.0018 -0.0015 -0.0139 0.0535 0.0148 0.0034 -0.0376 -0.0110 0.0557 -0.0036 7 FE1 2px -0.0060 0.0000 -0.0006 0.0062 -0.0033 -0.0010 0.0029 -0.0021 -0.0063 -0.0013 8 FE1 2px -0.0423 -0.0003 -0.0044 0.0439 -0.0237 -0.0068 0.0209 -0.0155 -0.0451 -0.0094 9 FE1 2px -0.0194 -0.0005 -0.0003 0.0254 -0.0219 0.0058 0.0039 0.0140 -0.0416 -0.0009 10 FE1 2px 0.0328 -0.0087 0.0118 -0.0545 0.0124 -0.0167 -0.0781 0.0216 0.0667 0.0254 11 FE1 2px 0.0154 0.0064 -0.0027 -0.0677 0.1086 0.0143 0.0678 -0.0755 0.1804 0.0075 12 FE1 2pz 0.0038 -0.0014 0.0008 0.0027 -0.0065 0.0025 -0.0040 0.0026 0.0033 -0.0009 13 FE1 2pz 0.0272 -0.0099 0.0055 0.0192 -0.0463 0.0179 -0.0288 0.0188 0.0238 -0.0062 14 FE1 2pz 0.0104 -0.0089 0.0020 0.0310 -0.0475 0.0192 -0.0336 -0.0037 0.0331 -0.0004 15 FE1 2pz -0.0267 0.0291 0.0077 -0.2016 0.1312 -0.1088 0.2152 -0.0439 -0.1384 0.0326 16 FE1 2pz 0.0116 -0.0118 0.0297 -0.0657 0.1151 0.0138 0.0353 0.0300 -0.1642 0.0125 17 FE1 3d0 0.0123 -0.0099 0.0132 0.0014 -0.0026 -0.0116 0.0242 0.0082 -0.0293 -0.1654 18 FE1 3d0 0.0112 -0.0036 0.0021 0.0081 0.0069 -0.0058 0.0053 -0.0030 0.0001 -0.0592 19 FE1 3d0 0.0120 -0.0544 0.0154 0.1955 0.0337 0.0946 -0.1574 0.0311 0.0206 -0.0142 20 FE1 3d1+ -0.0448 0.0066 -0.0009 0.0103 0.0209 -0.0183 0.0379 0.6876 0.1389 -0.5133 21 FE1 3d1+ -0.0238 0.0043 -0.0027 -0.0010 0.0278 -0.0145 0.0330 0.2108 0.0839 -0.1726 22 FE1 3d1+ -0.0044 0.0160 -0.0107 -0.0373 0.0830 0.0268 0.1066 -0.1355 0.1957 -0.0048 23 FE1 3d2+ 0.0169 -0.0087 0.0041 -0.0145 -0.0117 0.0189 -0.0365 -0.5332 -0.1036 -0.6573 24 FE1 3d2+ 0.0062 -0.0074 0.0047 -0.0023 -0.0195 0.0124 -0.0326 -0.1600 -0.0688 -0.2181 25 FE1 3d2+ 0.0105 -0.0124 -0.0003 0.0164 -0.0286 0.1013 0.0119 0.0475 -0.0270 0.0023 26 FE1 4f0 -0.0002 0.0005 -0.0008 -0.0002 0.0000 0.0005 -0.0010 0.0010 0.0015 -0.0005 27 FE1 4f1+ 0.0014 0.0000 -0.0004 0.0003 -0.0004 0.0001 0.0001 -0.0002 -0.0001 0.0001 28 FE1 4f2+ -0.0009 0.0004 0.0000 0.0007 0.0000 -0.0004 0.0008 -0.0017 -0.0012 0.0016 29 FE1 4f3+ 0.0000 0.0002 -0.0002 0.0001 -0.0003 0.0004 -0.0008 0.0013 0.0006 0.0016 30 FE2 1s -0.0176 0.0094 0.0106 -0.0332 -0.0231 0.0060 -0.0001 -0.0009 0.0019 0.0011 31 FE2 1s -0.0365 0.0186 0.0222 -0.0667 -0.0410 0.0115 -0.0012 -0.0017 0.0011 0.0026 32 FE2 1s -0.0353 0.0229 0.0186 -0.0756 -0.0729 0.0179 -0.0003 -0.0029 0.0161 0.0004 33 FE2 1s 0.0502 -0.0172 0.0085 -0.0426 -0.0169 -0.0966 0.1630 -0.0079 -0.0498 0.0123 34 FE2 1s 0.0112 -0.1665 0.1183 0.2802 0.1654 0.2914 -0.3050 0.0086 0.0086 0.0438 35 FE2 1s 0.0011 0.0048 0.0045 -0.0491 0.0218 -0.0091 0.0398 0.0117 -0.0681 0.0030 36 FE2 2px -0.0054 -0.0001 0.0027 -0.0035 0.0025 0.0097 -0.0015 0.0001 0.0001 0.0001 37 FE2 2px -0.0381 -0.0010 0.0194 -0.0249 0.0180 0.0691 -0.0104 0.0006 0.0004 0.0010 38 FE2 2px -0.0154 0.0007 0.0096 -0.0044 0.0096 0.0570 0.0097 0.0017 -0.0042 0.0019 39 FE2 2px 0.0324 0.0262 -0.0169 0.0172 -0.0150 -0.0849 0.0598 -0.0455 0.0389 -0.0137 40 FE2 2px 0.0094 0.0065 0.0023 0.0037 -0.0437 -0.2247 -0.1142 0.0063 -0.0299 -0.0065 41 FE2 2pz -0.0034 0.0005 -0.0001 0.0053 0.0067 0.0014 -0.0051 -0.0003 0.0002 0.0004 42 FE2 2pz -0.0243 0.0040 -0.0007 0.0374 0.0477 0.0102 -0.0366 -0.0020 0.0013 0.0030 43 FE2 2pz -0.0075 -0.0045 -0.0029 0.0490 0.0468 0.0075 -0.0371 -0.0017 0.0056 0.0013 44 FE2 2pz 0.0162 -0.0108 0.0553 -0.2345 -0.1057 -0.0717 0.2289 -0.0067 -0.0797 0.0123 45 FE2 2pz -0.0094 -0.0030 0.0338 -0.1109 -0.0636 0.0244 0.0530 -0.0004 -0.0373 0.0117 46 FE2 3d0 0.1754 -0.3034 0.7324 0.0943 0.0515 -0.0802 0.1217 -0.0040 -0.0055 0.0112 47 FE2 3d0 0.0672 -0.1126 0.2677 0.0241 0.0228 -0.0340 0.0564 -0.0002 -0.0131 0.0063 48 FE2 3d0 0.0005 0.0127 0.0379 -0.1746 -0.0005 -0.1086 0.1198 -0.0046 -0.0698 -0.0045 49 FE2 3d1+ 0.1519 0.4341 0.1324 0.1397 -0.0156 0.0451 0.1010 -0.0061 0.0117 -0.0254 50 FE2 3d1+ 0.0656 0.1540 0.0394 0.0628 0.0001 0.0639 0.0762 -0.0065 0.0074 -0.0089 51 FE2 3d1+ 0.0119 0.0187 0.0018 -0.0053 0.0391 0.1657 0.1437 -0.0545 0.0752 0.0010 52 FE2 3d2+ -0.1205 -0.6176 -0.2114 -0.1295 0.0169 0.0254 0.0011 0.0050 -0.0099 0.0294 53 FE2 3d2+ -0.0376 -0.2236 -0.0777 -0.0415 0.0097 0.0464 0.0334 -0.0038 0.0035 0.0097 54 FE2 3d2+ 0.0088 -0.0289 -0.0138 0.0444 -0.0221 0.0708 0.0085 0.0563 -0.1037 -0.0041 55 FE2 4f0 0.0005 -0.0004 0.0019 0.0008 0.0009 0.0011 -0.0004 0.0001 0.0000 -0.0001 56 FE2 4f1+ 0.0015 0.0009 -0.0011 0.0002 -0.0001 -0.0005 -0.0005 0.0001 0.0000 0.0002 57 FE2 4f2+ 0.0009 -0.0020 -0.0015 0.0008 0.0001 -0.0013 0.0002 0.0001 0.0002 -0.0003 58 FE2 4f3+ 0.0004 0.0007 0.0003 -0.0003 -0.0008 -0.0005 0.0012 -0.0001 0.0000 0.0000 59 H1 1s -0.2073 0.0313 0.0743 0.0210 0.0247 0.0019 0.0082 -0.0176 -0.0130 0.0087 60 H1 1s -0.0758 0.0225 0.0234 -0.0053 0.0685 -0.0801 -0.0133 -0.0434 0.0452 0.0048 61 H23 1s 0.0583 -0.0453 0.0234 0.0001 0.0204 -0.0115 0.0050 0.0255 -0.0062 -0.0182 62 H23 1s 0.0064 -0.0183 -0.0034 0.0296 0.0485 0.0594 0.0144 0.0614 -0.1156 -0.0094 63 O1 1s -0.0480 0.0140 0.0197 0.0052 0.0313 -0.0176 -0.0018 -0.0377 -0.0032 0.0062 64 O1 1s 0.0755 -0.0181 -0.0571 -0.0304 -0.0196 -0.0371 -0.0205 0.0535 0.0668 -0.0139 65 O1 2px -0.4502 0.0671 0.1484 0.0382 0.0642 -0.0073 0.0077 -0.0454 -0.0198 0.0160 66 O1 2px -0.3705 0.0498 0.1426 0.0356 0.0256 0.0246 0.0138 -0.0572 -0.0401 0.0149 67 O1 2px -0.0658 -0.0021 0.0366 0.0291 -0.0511 0.0979 0.0248 0.0123 -0.0755 -0.0003 68 O1 2pz 0.0280 0.0474 0.1135 -0.2597 0.0655 0.2044 -0.4424 0.0666 0.0206 0.0097 69 O1 2pz 0.0225 0.0430 0.0880 -0.2197 0.0639 0.1834 -0.3389 0.0686 0.0370 0.0074 70 O1 2pz 0.0098 -0.0581 0.0305 0.2355 -0.0203 0.0468 -0.3423 0.0659 -0.0354 -0.0052 71 O1 3d0 0.0094 -0.0024 -0.0048 -0.0016 -0.0003 -0.0007 -0.0011 0.0010 0.0013 -0.0012 72 O1 3d1+ 0.0003 -0.0005 -0.0009 0.0031 -0.0018 -0.0020 -0.0026 0.0017 -0.0020 -0.0003 73 O1 3d2+ -0.0123 0.0015 0.0051 0.0013 0.0009 -0.0005 0.0010 -0.0013 0.0001 0.0003 74 O23 1s 0.0431 -0.0231 -0.0037 0.0089 0.0399 0.0078 0.0018 0.0592 -0.0369 -0.0136 75 O23 1s -0.0773 0.0627 -0.0110 0.0067 -0.0636 0.0503 0.0043 -0.0994 0.0194 0.0494 76 O23 2px -0.0363 0.1014 0.0052 -0.0051 -0.0283 -0.0276 0.0016 0.0246 -0.1295 0.1199 77 O23 2px -0.0412 0.0783 -0.0069 0.0079 -0.0087 0.0073 0.0051 0.0126 -0.1220 0.0775 78 O23 2px -0.0352 -0.0098 -0.0265 0.0845 -0.0444 0.2378 0.0530 0.0745 -0.1859 0.0064 79 O23 2py -0.1445 0.0501 -0.0408 -0.0075 -0.0557 0.0319 -0.0108 -0.0656 0.0669 -0.0317 80 O23 2py -0.1246 0.0587 -0.0488 -0.0005 -0.0177 0.0353 -0.0017 -0.0666 0.0182 -0.0026 81 O23 2py -0.0342 0.0282 -0.0248 -0.0135 0.0556 -0.0345 0.0032 -0.0707 0.0695 0.0043 82 O23 2pz -0.0207 0.0651 -0.1726 0.2471 -0.0096 0.0554 -0.0789 -0.0676 0.0512 -0.0134 83 O23 2pz -0.0187 0.0499 -0.1381 0.1873 -0.0227 0.0197 -0.0699 -0.0606 0.0151 -0.0060 84 O23 2pz 0.0146 -0.1320 0.0247 0.4496 0.1348 0.3597 -0.2957 -0.0678 0.3375 0.0261 85 O23 3d2- 0.0072 -0.0020 0.0042 0.0003 0.0000 -0.0012 0.0011 0.0036 0.0007 -0.0005 86 O23 3d1- 0.0010 0.0020 0.0022 -0.0029 -0.0012 -0.0033 -0.0003 0.0034 -0.0041 -0.0011 87 O23 3d0 -0.0046 0.0057 -0.0035 0.0004 0.0006 0.0016 -0.0008 0.0000 -0.0007 0.0026 88 O23 3d1+ -0.0004 -0.0033 -0.0001 -0.0036 0.0004 0.0004 0.0008 0.0022 -0.0009 0.0029 89 O23 3d2+ 0.0009 0.0059 -0.0018 0.0010 -0.0002 -0.0003 -0.0003 -0.0025 0.0016 0.0034 90 N12 1s 0.0061 0.0158 -0.0078 -0.0605 0.1003 -0.0312 0.0492 -0.0121 0.0057 -0.0008 91 N12 2px -0.0129 -0.0397 0.0201 0.1481 -0.2409 0.0801 -0.1241 0.0387 -0.0157 -0.0064 92 N12 2px -0.0202 -0.0513 0.0241 0.1988 -0.2640 0.0732 -0.1579 0.1005 -0.1253 0.0031 93 N12 2py -0.0242 -0.0691 0.0330 0.2644 -0.4222 0.1366 -0.2092 0.0696 -0.0379 0.0091 94 N12 2py -0.0145 -0.0771 0.0371 0.2702 -0.3621 0.1634 -0.2125 0.0962 -0.0336 -0.0032 95 N12 2pz -0.0204 -0.0566 0.0272 0.2148 -0.3415 0.1097 -0.1664 0.0542 -0.0323 -0.0036 96 N12 2pz -0.0204 -0.0583 0.0287 0.2329 -0.4100 0.1195 -0.2136 0.0825 0.0071 0.0102 97 N3 1s 0.0009 0.0004 -0.0008 -0.0013 0.0029 -0.0001 -0.0008 0.0289 -0.1056 -0.0021 98 N3 2px 0.0019 0.0024 -0.0029 -0.0068 0.0107 -0.0007 0.0016 0.0715 -0.2845 -0.0015 99 N3 2px -0.0066 0.0017 -0.0036 0.0047 -0.0515 0.0076 -0.0050 0.0926 -0.2112 -0.0028 100 N3 2pz -0.0021 -0.0020 0.0047 0.0036 -0.0057 -0.0033 0.0033 -0.1721 0.5630 0.0107 101 N3 2pz -0.0028 -0.0016 0.0041 0.0010 -0.0180 0.0104 0.0128 -0.1958 0.5140 0.0085 102 N45 1s 0.0059 -0.0091 -0.0097 0.0666 0.0602 -0.0646 -0.0751 0.0004 0.0003 -0.0008 103 N45 2px -0.0159 0.0124 0.0167 -0.1640 -0.1450 0.1576 0.1870 -0.0009 -0.0042 0.0023 104 N45 2px -0.0160 0.0315 0.0308 -0.1707 -0.0979 0.2724 0.2431 -0.0198 0.0182 0.0031 105 N45 2py -0.0225 0.0458 0.0392 -0.2790 -0.2461 0.2855 0.3208 0.0008 -0.0076 0.0032 106 N45 2py -0.0182 0.0243 0.0331 -0.2492 -0.2046 0.2398 0.2918 0.0164 -0.0459 -0.0010 107 N45 2pz 0.0184 -0.0218 -0.0430 0.2290 0.1987 -0.2385 -0.2647 -0.0002 0.0058 -0.0036 108 N45 2pz 0.0225 -0.0575 -0.0170 0.2819 0.2660 -0.2680 -0.3524 0.0071 -0.0041 -0.0052 109 N6 1s 0.0042 -0.0085 -0.0051 0.0385 0.0442 0.0735 0.0139 -0.0009 0.0012 0.0011 110 N6 2px 0.0196 -0.0402 -0.0199 0.1880 0.2113 0.3683 0.0695 -0.0022 0.0019 0.0056 111 N6 2px 0.0110 -0.0452 -0.0219 0.1811 0.1927 0.4358 0.0919 0.0001 0.0047 0.0067 112 N6 2pz 0.0110 -0.0314 -0.0228 0.1301 0.1495 0.2693 0.0513 -0.0002 -0.0003 0.0040 113 N6 2pz 0.0140 -0.0334 -0.0089 0.1523 0.1880 0.3002 0.0536 -0.0097 0.0131 0.0048 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1877 -0.1773 -0.1610 -0.1490 -0.1208 -0.1079 -0.1029 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0016 0.0041 0.0342 -0.0072 0.0133 -0.0014 0.0006 -0.0222 0.0015 -0.0212 2 FE1 1s 0.0023 0.0075 0.0773 -0.0139 0.0304 -0.0016 0.0015 -0.0443 0.0010 -0.0468 3 FE1 1s 0.0100 0.0124 0.0688 -0.0255 0.0253 -0.0066 0.0011 -0.0683 0.0128 -0.0481 4 FE1 1s -0.0712 0.0040 -0.2974 0.1011 -0.1757 -0.0190 0.0452 0.5788 -0.0859 0.1956 5 FE1 1s 0.0139 -0.0732 -0.2659 -2.6211 0.5097 0.0831 -0.4415 -0.0491 3.1850 1.0444 6 FE1 1s -0.0051 0.0030 -0.1210 0.2463 -0.3664 0.0859 0.2410 -1.5021 3.2451 -1.1380 7 FE1 2px 0.0011 -0.0023 -0.0046 0.0012 0.0014 -0.0016 -0.0016 0.0024 -0.0005 -0.0004 8 FE1 2px 0.0079 -0.0161 -0.0338 0.0086 0.0105 -0.0112 -0.0117 0.0170 -0.0038 -0.0028 9 FE1 2px 0.0011 -0.0077 -0.0080 0.0054 -0.0100 0.0041 -0.0088 0.0181 -0.0025 -0.0020 10 FE1 2px -0.0251 0.0104 0.0989 -0.0154 0.1994 -0.1863 0.1477 -0.3116 -0.0668 0.1800 11 FE1 2px 0.0010 0.0347 0.2804 -0.2286 -0.5631 0.2127 1.7069 0.5553 0.3360 -0.0545 12 FE1 2pz 0.0001 0.0009 -0.0022 -0.0031 0.0019 0.0038 0.0000 -0.0009 0.0030 0.0012 13 FE1 2pz 0.0006 0.0060 -0.0156 -0.0226 0.0136 0.0278 -0.0004 -0.0064 0.0219 0.0086 14 FE1 2pz -0.0046 0.0053 -0.0357 0.0039 -0.0133 -0.0029 -0.0008 0.0070 0.0098 0.0277 15 FE1 2pz 0.0505 -0.0239 0.2562 -0.0988 0.1680 0.1327 0.0084 -0.1826 -0.0849 -0.2099 16 FE1 2pz 0.0046 -0.0139 0.0550 1.3386 -0.6105 -0.9898 0.0922 0.5822 -1.7414 0.3005 17 FE1 3d0 -0.8461 -0.0011 0.0153 -0.0143 0.0157 0.0161 -0.0043 -0.0303 0.0171 -0.0122 18 FE1 3d0 -0.2905 0.0019 -0.0027 0.0058 0.0061 0.0132 -0.0017 -0.0100 0.0010 -0.0078 19 FE1 3d0 -0.0275 0.0196 -0.0136 0.2026 -0.0563 0.0063 0.0223 0.1122 -0.0887 0.0193 20 FE1 3d1+ 0.0999 0.0841 0.0261 0.0151 -0.0132 -0.0205 -0.0228 0.0048 -0.0209 0.0126 21 FE1 3d1+ 0.0359 0.0304 0.0016 0.0045 -0.0171 0.0000 -0.0097 0.0164 -0.0013 -0.0060 22 FE1 3d1+ 0.0063 0.0341 -0.0974 0.0272 0.1054 0.0704 -0.3193 0.0515 -0.0049 -0.1623 23 FE1 3d2+ 0.1316 0.1452 -0.0117 -0.0041 0.0079 0.0041 0.0031 0.0098 0.0075 -0.0198 24 FE1 3d2+ 0.0394 0.0380 -0.0040 -0.0025 0.0064 -0.0050 -0.0067 -0.0135 0.0000 0.0114 25 FE1 3d2+ -0.0040 0.0189 -0.0081 0.0120 -0.0553 0.0718 0.1585 0.3778 0.0613 -0.3651 26 FE1 4f0 0.0006 0.0003 0.0007 0.0001 0.0003 -0.0001 -0.0001 -0.0002 -0.0005 -0.0005 27 FE1 4f1+ 0.0022 0.0002 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0006 -0.0001 0.0004 28 FE1 4f2+ -0.0003 0.0009 0.0002 -0.0001 -0.0002 0.0001 0.0006 0.0000 0.0001 0.0001 29 FE1 4f3+ -0.0004 -0.0002 0.0006 0.0000 0.0000 -0.0005 0.0000 0.0001 -0.0003 -0.0001 30 FE2 1s 0.0004 0.0014 0.0208 0.0116 0.0057 -0.0088 -0.0006 -0.0124 -0.0091 -0.0125 31 FE2 1s 0.0023 0.0023 0.0466 0.0263 0.0144 -0.0151 -0.0016 -0.0271 -0.0192 -0.0295 32 FE2 1s -0.0068 0.0052 0.0400 0.0237 0.0057 -0.0352 0.0007 -0.0292 -0.0246 -0.0204 33 FE2 1s 0.0190 -0.0177 -0.2389 -0.1750 -0.0927 -0.0275 -0.0768 0.2537 0.4027 0.1324 34 FE2 1s 0.0010 0.0378 -0.3108 2.6418 -0.5446 -0.5783 0.2982 1.0538 -2.3115 0.7803 35 FE2 1s 0.0056 -0.0097 -0.0676 -0.5638 -0.2167 0.0081 -0.0455 0.4216 -3.9060 -0.1568 36 FE2 2px -0.0003 -0.0012 -0.0022 -0.0004 0.0022 -0.0013 0.0019 0.0006 0.0004 0.0001 37 FE2 2px -0.0021 -0.0087 -0.0162 -0.0031 0.0159 -0.0092 0.0137 0.0042 0.0030 0.0008 38 FE2 2px -0.0014 -0.0005 -0.0035 -0.0024 -0.0057 0.0018 0.0053 0.0096 0.0048 -0.0002 39 FE2 2px 0.0128 -0.0011 -0.0149 0.0404 0.1949 -0.0783 -0.0487 -0.2558 -0.1224 0.1192 40 FE2 2px 0.0042 -0.0204 0.0892 0.0424 -0.6070 0.4884 -1.9720 -0.0596 0.0618 0.0590 41 FE2 2pz 0.0012 0.0002 0.0034 -0.0017 -0.0003 -0.0024 -0.0004 -0.0011 -0.0002 -0.0020 42 FE2 2pz 0.0081 0.0015 0.0244 -0.0123 -0.0020 -0.0174 -0.0030 -0.0082 -0.0011 -0.0148 43 FE2 2pz 0.0003 0.0032 0.0226 0.0220 0.0090 0.0101 -0.0011 -0.0104 -0.0227 -0.0262 44 FE2 2pz 0.0343 -0.0262 -0.1256 -0.2792 -0.0865 -0.2661 -0.0172 0.0881 0.3268 0.2725 45 FE2 2pz 0.0117 -0.0021 -0.1661 1.4875 0.0079 1.0534 0.3423 0.1273 -2.4172 -0.2243 46 FE2 3d0 0.0598 -0.0050 0.0111 0.0171 0.0074 0.0174 0.0087 -0.0043 -0.0356 -0.0128 47 FE2 3d0 0.0290 -0.0024 0.0080 -0.0067 0.0098 0.0098 0.0026 0.0075 -0.0076 -0.0155 48 FE2 3d0 0.0112 -0.0393 -0.0018 -0.1817 0.0203 0.1099 0.0127 -0.1984 0.1092 0.2029 49 FE2 3d1+ 0.0081 -0.0728 0.0242 -0.0018 -0.0091 -0.0163 0.0721 -0.0938 -0.0249 0.1203 50 FE2 3d1+ 0.0046 -0.0215 0.0150 -0.0004 0.0079 -0.0210 0.0600 -0.0791 -0.0216 0.0918 51 FE2 3d1+ 0.0068 0.0217 0.0106 -0.0054 -0.0740 0.0745 -0.3799 -0.0916 0.0072 0.0620 52 FE2 3d2+ -0.0015 0.1036 0.0298 -0.0045 -0.0084 -0.0157 0.0675 -0.0544 -0.0162 0.0628 53 FE2 3d2+ 0.0003 0.0373 0.0137 -0.0076 0.0001 -0.0160 0.0505 -0.0516 -0.0107 0.0624 54 FE2 3d2+ 0.0016 0.0055 0.0416 0.0541 -0.0639 0.0790 -0.1927 0.2399 0.0171 -0.2920 55 FE2 4f0 -0.0007 0.0001 -0.0006 -0.0001 -0.0001 0.0005 0.0001 0.0003 -0.0003 0.0007 56 FE2 4f1+ -0.0001 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0002 -0.0009 -0.0003 0.0012 57 FE2 4f2+ 0.0001 -0.0008 -0.0001 -0.0001 0.0001 -0.0001 0.0005 0.0002 0.0000 -0.0001 58 FE2 4f3+ 0.0002 -0.0002 0.0003 0.0002 0.0000 -0.0005 -0.0002 0.0000 0.0003 -0.0004 59 H1 1s -0.0136 0.0079 -0.0187 -0.0051 -0.0093 0.0209 0.0108 -0.0054 0.0051 0.0538 60 H1 1s 0.0000 0.0052 0.0334 -0.0052 -0.0006 0.0257 -0.0216 0.0731 0.0257 -0.2086 61 H23 1s -0.0188 -0.0168 -0.1351 -0.0130 0.0116 0.0540 -0.0068 0.0977 0.0505 0.0173 62 H23 1s -0.0027 -0.0170 -0.1963 0.0229 0.1314 0.0345 -0.0116 -0.0473 -0.0241 0.0194 63 O1 1s -0.0057 0.0118 -0.0297 -0.0154 -0.0434 0.0472 0.0150 -0.0093 0.0068 0.0742 64 O1 1s 0.0232 -0.0178 0.0599 0.0520 0.1997 -0.1974 -0.0221 -0.0514 -0.0497 -0.1992 65 O1 2px -0.0215 0.0206 -0.0180 0.0114 0.0526 -0.0264 -0.0009 0.0437 0.0038 -0.0742 66 O1 2px -0.0327 0.0134 -0.0451 0.0072 0.0707 -0.0859 0.0043 0.0328 0.0084 -0.0425 67 O1 2px -0.0151 -0.0086 -0.1498 -0.0168 0.1118 -0.2029 0.1776 -0.5313 -0.0814 1.1758 68 O1 2pz -0.0364 0.0045 0.0079 -0.0225 0.0047 0.0055 -0.0452 -0.0131 -0.0139 0.0085 69 O1 2pz -0.0294 0.0070 0.0068 -0.0329 0.0103 0.0250 -0.0595 -0.0075 -0.0185 -0.0049 70 O1 2pz -0.0164 0.0040 -0.0059 0.3642 -0.0906 -0.1278 -0.4123 -0.0341 -0.2048 0.0544 71 O1 3d0 0.0011 -0.0005 0.0020 -0.0004 -0.0037 0.0001 -0.0004 -0.0007 0.0000 0.0013 72 O1 3d1+ -0.0009 -0.0004 0.0005 0.0014 -0.0007 -0.0006 0.0026 -0.0007 -0.0006 0.0012 73 O1 3d2+ -0.0011 0.0001 -0.0006 0.0008 0.0036 -0.0028 0.0002 0.0007 0.0004 -0.0005 74 O23 1s -0.0080 -0.0255 -0.2188 -0.0192 0.0103 0.0614 -0.0007 0.0930 0.0397 0.0364 75 O23 1s 0.0229 0.0570 0.7657 0.0700 -0.1145 -0.1990 -0.0166 -0.2556 -0.1478 -0.2488 76 O23 2px -0.0020 0.8162 -0.1620 -0.0059 0.0830 -0.0338 0.0146 -0.0438 0.0104 0.0541 77 O23 2px 0.0109 0.5637 -0.1443 -0.0022 0.0980 0.0026 0.0149 -0.0830 0.0040 0.0870 78 O23 2px 0.0090 0.0417 0.3847 0.2077 0.3208 -0.0484 0.1329 0.0909 -0.4172 -0.8663 79 O23 2py 0.0352 -0.4234 -0.0665 -0.0194 -0.0069 0.0449 0.0071 0.1127 0.0469 -0.0969 80 O23 2py 0.0369 -0.3016 -0.0735 -0.0063 0.0823 0.0842 0.0155 0.1170 0.0246 -0.1770 81 O23 2py 0.0192 -0.0119 0.4720 0.0776 0.2938 -0.2348 0.0818 -1.5914 -0.6215 0.6811 82 O23 2pz -0.0596 0.0500 0.0388 -0.0752 0.0219 0.0277 0.0588 0.0227 -0.0035 -0.0235 83 O23 2pz -0.0512 0.0356 0.0678 -0.1055 0.0252 0.0483 0.0813 0.0355 -0.0122 -0.0306 84 O23 2pz -0.0358 0.0945 -0.2145 0.6938 -0.1100 -0.4574 0.2696 0.2516 -0.1054 -0.1767 85 O23 3d2- -0.0032 -0.0047 -0.0010 0.0005 -0.0023 0.0002 -0.0018 0.0026 0.0021 0.0037 86 O23 3d1- 0.0014 -0.0011 0.0001 -0.0023 -0.0004 -0.0006 0.0012 0.0010 -0.0011 0.0018 87 O23 3d0 0.0024 0.0002 -0.0032 0.0005 0.0005 -0.0062 0.0002 0.0001 -0.0015 -0.0021 88 O23 3d1+ 0.0004 -0.0007 0.0024 -0.0022 0.0002 -0.0003 0.0050 0.0001 -0.0006 0.0026 89 O23 3d2+ 0.0017 -0.0052 0.0061 -0.0007 -0.0008 0.0003 0.0015 -0.0083 -0.0021 0.0037 90 N12 1s 0.0029 -0.0026 0.0258 -0.0212 0.0381 0.0160 -0.0054 -0.0220 0.0088 -0.0275 91 N12 2px -0.0030 0.0093 -0.0070 -0.0062 -0.0479 0.0288 0.0553 0.0011 0.0054 0.0773 92 N12 2px -0.0111 -0.0133 0.0176 0.0014 -0.0013 0.0102 0.0429 -0.1379 -0.0266 0.2653 93 N12 2py -0.0081 0.0095 -0.0747 0.0207 -0.0213 0.0054 -0.0459 0.0702 -0.0083 0.0258 94 N12 2py -0.0209 0.0193 -0.0620 0.0378 0.0528 0.0711 -0.1344 0.2141 -0.0046 -0.1031 95 N12 2pz -0.0170 0.0088 -0.0489 0.0650 -0.0601 -0.0896 -0.0085 0.0697 -0.0800 0.0863 96 N12 2pz -0.0061 0.0098 -0.0884 0.0511 -0.0268 -0.1037 -0.0520 0.0624 -0.1368 0.1622 97 N3 1s 0.0037 -0.0128 0.0438 -0.0139 0.0050 0.0154 0.0089 -0.0057 0.0052 -0.0125 98 N3 2px 0.0014 -0.0357 0.0697 0.0263 -0.0449 -0.0439 0.0050 0.0886 -0.0529 -0.0114 99 N3 2px 0.0042 -0.0273 0.0360 0.0678 -0.0581 -0.1415 -0.0717 0.1741 -0.1455 -0.0244 100 N3 2pz -0.0181 0.0703 -0.1373 0.0255 -0.0172 -0.0244 -0.0044 0.0771 -0.0291 0.0348 101 N3 2pz -0.0076 0.0673 -0.1916 0.0163 -0.0249 -0.0042 0.0017 0.1755 -0.0334 0.0353 102 N45 1s -0.0014 -0.0046 0.0136 0.0306 0.0212 0.0060 0.0112 -0.0172 -0.0198 -0.0090 103 N45 2px 0.0035 0.0132 -0.0125 -0.0011 -0.0390 0.0462 -0.0581 -0.0193 -0.0042 0.0665 104 N45 2px 0.0019 0.0164 -0.0173 0.0264 0.0160 0.1009 -0.0266 -0.1673 -0.0828 0.2312 105 N45 2py 0.0054 0.0189 -0.0443 -0.0155 -0.0006 0.0321 0.0429 0.0685 0.0146 -0.0239 106 N45 2py 0.0032 0.0111 -0.0404 0.0538 0.0580 0.1467 0.1312 0.1720 -0.0394 -0.1791 107 N45 2pz -0.0054 -0.0172 0.0209 0.0571 0.0136 0.0580 0.0132 -0.0208 -0.1029 -0.0342 108 N45 2pz -0.0112 -0.0303 0.0439 0.0021 -0.0278 -0.0696 -0.0172 -0.1378 -0.0636 0.0892 109 N6 1s -0.0010 0.0067 0.0114 0.0168 -0.0012 0.0129 -0.0106 -0.0013 -0.0084 -0.0128 110 N6 2px -0.0044 0.0328 0.0377 0.0106 -0.0099 -0.0140 -0.0172 0.0080 0.0042 -0.0544 111 N6 2px -0.0038 0.0410 0.0273 -0.0072 0.0159 -0.1167 0.0430 0.0667 0.0457 -0.1620 112 N6 2pz -0.0039 0.0231 0.0065 0.0314 0.0205 0.0290 0.0098 -0.0261 -0.0614 0.0044 113 N6 2pz -0.0046 0.0247 0.0068 0.0112 0.0461 -0.0239 0.0239 -0.0754 -0.0656 0.0476 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0703 -0.0622 -0.0595 -0.0363 -0.0314 -0.0286 -0.0244 -0.0154 -0.0096 0.0177 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0182 -0.0003 -0.0088 0.0055 -0.0061 -0.0098 -0.0127 0.0011 -0.0234 -0.0375 2 FE1 1s 0.0369 0.0028 -0.0160 -0.0018 -0.0193 -0.0264 -0.0183 0.0040 -0.0434 -0.0748 3 FE1 1s 0.0542 -0.0132 -0.0327 0.0683 0.0084 -0.0049 -0.0686 -0.0026 -0.0901 -0.1200 4 FE1 1s 0.0008 0.5781 -0.1654 -0.9083 -0.9815 -0.9046 0.9733 0.5405 0.8311 0.6228 5 FE1 1s -1.6809 1.3792 1.1186 0.2366 2.3280 1.9426 -0.1380 -4.4109 1.1950 -2.6622 6 FE1 1s -1.4680 1.3487 1.0356 -0.7170 0.4749 0.8182 0.2341 -1.7253 0.6510 -0.7321 7 FE1 2px -0.0026 0.0004 0.0010 -0.0006 0.0051 -0.0006 0.0010 0.0003 -0.0014 0.0029 8 FE1 2px -0.0187 0.0026 0.0070 -0.0040 0.0369 -0.0043 0.0074 0.0024 -0.0098 0.0211 9 FE1 2px -0.0097 0.0072 -0.0071 -0.0002 0.0271 0.0019 -0.0052 0.0098 0.0086 0.0034 10 FE1 2px -0.1285 -0.1228 0.1341 0.0004 -0.5341 0.1182 0.2692 -0.1455 -0.1326 -0.0693 11 FE1 2px 0.5141 -0.4684 1.0610 0.5900 0.7561 -0.5010 0.4832 -0.3613 -1.4756 0.2997 12 FE1 2pz 0.0041 -0.0006 -0.0021 -0.0005 -0.0018 -0.0072 0.0041 0.0015 0.0007 0.0008 13 FE1 2pz 0.0294 -0.0044 -0.0154 -0.0037 -0.0131 -0.0520 0.0299 0.0111 0.0050 0.0060 14 FE1 2pz 0.0151 -0.0217 -0.0101 0.0148 0.0128 -0.0006 0.0019 -0.0273 0.0108 -0.0185 15 FE1 2pz -0.2194 0.0789 0.2331 -0.0207 0.2140 0.2854 -0.2456 0.3125 -0.4630 0.5378 16 FE1 2pz 1.7207 -0.6093 -1.3484 0.8042 -1.2273 -2.2950 0.3449 2.2016 -0.3646 1.4549 17 FE1 3d0 0.0047 -0.0271 -0.0270 0.0697 0.0087 -0.0179 -0.0177 0.0054 0.0042 0.0247 18 FE1 3d0 0.0071 -0.0134 -0.0167 0.0409 0.0017 -0.0303 0.0145 -0.0004 0.0445 0.0254 19 FE1 3d0 -0.1229 -0.3881 0.1617 -0.4047 -0.0904 0.7526 -0.2716 -0.3301 -0.0330 -0.8720 20 FE1 3d1+ -0.0740 -0.0031 0.0153 -0.0032 0.0049 0.0022 0.0235 0.0111 -0.0014 0.0016 21 FE1 3d1+ -0.0241 -0.0077 0.0144 0.0045 0.0219 -0.0150 0.0109 0.0037 -0.0092 0.0025 22 FE1 3d1+ 0.0678 0.1254 -0.2883 0.0274 -0.2774 0.2058 -0.1481 0.0401 0.2015 -0.1653 23 FE1 3d2+ -0.0203 -0.0191 0.0148 0.0196 0.0079 -0.0384 0.0110 0.0101 -0.0158 -0.0081 24 FE1 3d2+ -0.0231 -0.0092 0.0100 -0.0009 0.0243 -0.0242 0.0225 0.0089 -0.0048 0.0119 25 FE1 3d2+ 0.1387 -0.0545 -0.0288 0.1916 -0.4405 0.1705 -0.1514 -0.1612 -0.1002 -0.1772 26 FE1 4f0 -0.0005 0.0007 0.0002 -0.0004 0.0000 0.0007 -0.0007 -0.0001 -0.0017 -0.0010 27 FE1 4f1+ 0.0005 0.0000 -0.0007 -0.0001 0.0002 0.0002 0.0000 -0.0004 -0.0013 -0.0013 28 FE1 4f2+ 0.0009 0.0003 -0.0001 -0.0004 -0.0007 0.0007 -0.0010 0.0000 0.0018 0.0007 29 FE1 4f3+ 0.0001 0.0008 0.0001 -0.0013 -0.0007 0.0001 0.0001 -0.0001 -0.0001 -0.0007 30 FE2 1s 0.0002 -0.0098 0.0121 -0.0093 0.0086 0.0071 -0.0101 -0.0167 -0.0119 -0.0013 31 FE2 1s 0.0030 -0.0291 0.0288 -0.0286 0.0169 0.0078 -0.0147 -0.0311 -0.0168 -0.0087 32 FE2 1s -0.0088 0.0059 0.0209 0.0092 0.0298 0.0486 -0.0536 -0.0646 -0.0655 0.0209 33 FE2 1s 0.2748 -0.5700 0.0451 -0.7130 -0.4132 -0.8441 0.8594 0.1348 1.0813 -0.6059 34 FE2 1s 1.7739 -1.4403 -1.9259 1.3775 -1.9269 -1.3683 -0.9466 3.6402 -2.2901 2.0507 35 FE2 1s 1.2675 -1.2581 -0.6720 0.4158 -0.3967 -0.6534 -0.1521 1.9449 -0.5382 0.9908 36 FE2 2px -0.0015 0.0001 0.0006 -0.0004 0.0047 -0.0041 -0.0021 0.0007 -0.0014 0.0002 37 FE2 2px -0.0106 0.0007 0.0042 -0.0028 0.0343 -0.0300 -0.0151 0.0049 -0.0103 0.0016 38 FE2 2px -0.0075 -0.0094 0.0109 0.0083 0.0123 -0.0193 -0.0021 -0.0110 -0.0248 -0.0039 39 FE2 2px 0.0448 0.2144 -0.2633 -0.1065 -0.2101 0.4414 0.2640 0.2720 0.5166 0.0285 40 FE2 2px 0.3329 0.6281 -0.2227 -0.7376 1.4901 -0.5424 -1.1646 0.3505 0.5648 0.3310 41 FE2 2pz -0.0020 0.0019 -0.0015 0.0025 -0.0012 0.0031 -0.0051 0.0040 -0.0040 -0.0001 42 FE2 2pz -0.0146 0.0140 -0.0106 0.0186 -0.0087 0.0227 -0.0373 0.0295 -0.0295 -0.0008 43 FE2 2pz -0.0062 -0.0087 0.0062 -0.0090 -0.0002 0.0172 -0.0056 -0.0011 0.0172 -0.0197 44 FE2 2pz 0.2325 -0.0511 0.0109 -0.1141 -0.0581 -0.6196 0.3297 0.0223 -0.0853 0.3422 45 FE2 2pz 0.6830 -0.5504 -0.8141 0.3315 -0.8483 -0.0379 -0.7631 3.1099 -1.7308 1.4403 46 FE2 3d0 -0.0146 0.0573 -0.0211 0.0635 0.0075 -0.0001 -0.0026 -0.0569 0.0187 -0.0226 47 FE2 3d0 -0.0023 0.0556 -0.0284 0.0364 -0.0336 -0.0298 0.0269 -0.0055 0.0348 0.0113 48 FE2 3d0 0.0600 -0.1834 0.3779 -0.4163 0.5254 -0.0841 -0.1585 0.2103 -0.8425 0.3526 49 FE2 3d1+ -0.1546 -0.0959 -0.0057 -0.1340 -0.0981 -0.2521 -0.4157 -0.1075 -0.0150 0.0472 50 FE2 3d1+ -0.1120 -0.0669 -0.0098 -0.0928 -0.0730 -0.1584 -0.2703 -0.0722 -0.0119 0.0359 51 FE2 3d1+ 0.0573 0.1982 -0.1619 -0.1432 0.2245 0.0656 0.1038 0.1369 0.0624 0.2351 52 FE2 3d2+ -0.1401 -0.0707 -0.1006 -0.1387 -0.0322 -0.1772 -0.2893 -0.0772 -0.0129 0.0446 53 FE2 3d2+ -0.0972 -0.0401 -0.0550 -0.0905 -0.0196 -0.1186 -0.1730 -0.0489 -0.0149 0.0482 54 FE2 3d2+ 0.1164 -0.0811 0.0674 0.0137 -0.1062 -0.0312 -0.4101 -0.0466 0.2155 -0.2534 55 FE2 4f0 -0.0001 0.0011 -0.0002 0.0005 -0.0011 -0.0015 0.0007 -0.0012 0.0012 0.0005 56 FE2 4f1+ -0.0004 0.0002 0.0012 0.0000 0.0005 -0.0015 -0.0015 0.0004 0.0003 -0.0012 57 FE2 4f2+ -0.0004 0.0004 -0.0011 -0.0002 0.0020 -0.0003 0.0003 0.0003 0.0004 -0.0006 58 FE2 4f3+ 0.0005 -0.0007 0.0005 -0.0005 -0.0008 0.0004 0.0006 0.0010 0.0001 -0.0002 59 H1 1s -0.0319 -0.0190 -0.0277 -0.0453 -0.0268 -0.0375 0.0299 0.0169 0.0167 -0.0241 60 H1 1s 0.1541 -0.0011 0.1529 -0.0492 0.2091 -0.3248 -0.2087 -0.0892 0.0457 0.1256 61 H23 1s 0.0917 -0.0071 0.0643 -0.1185 -0.0300 -0.0568 0.0794 0.0233 0.0479 0.0599 62 H23 1s 0.1816 -0.0271 0.1689 -0.3873 -0.1107 -0.2405 0.6699 0.1138 0.4325 0.5081 63 O1 1s -0.0343 -0.0178 -0.0391 -0.0078 -0.0561 -0.0212 0.0073 -0.0100 0.0388 0.0057 64 O1 1s 0.0496 0.0300 0.0882 -0.0009 0.1262 0.0238 0.0186 0.0064 -0.0848 -0.0166 65 O1 2px 0.0328 0.0221 0.0275 0.0605 0.0196 -0.0124 -0.1064 -0.0433 0.0126 0.0923 66 O1 2px 0.0360 0.0283 0.0403 0.0863 0.0052 0.0497 -0.1411 -0.0736 0.0092 0.1539 67 O1 2px -0.7445 -0.3321 -0.7602 -0.6248 -1.3043 0.2704 1.4244 0.3314 0.5070 -0.8365 68 O1 2pz -0.0424 0.0483 -0.0092 -0.0059 -0.0711 -0.0612 -0.0173 -0.0357 -0.0945 0.0060 69 O1 2pz -0.0477 0.1180 -0.0479 0.0154 -0.1213 -0.0664 0.0008 0.0035 -0.1405 0.0226 70 O1 2pz 0.0748 -0.4956 -0.2328 -0.4546 0.3830 0.2735 -0.7048 0.0602 1.2769 -0.5287 71 O1 3d0 0.0017 0.0003 0.0009 0.0012 -0.0036 0.0028 -0.0020 -0.0015 0.0011 0.0000 72 O1 3d1+ -0.0013 -0.0037 -0.0011 -0.0023 0.0009 -0.0011 -0.0059 -0.0025 0.0039 -0.0037 73 O1 3d2+ 0.0014 -0.0008 0.0022 -0.0059 0.0016 -0.0064 -0.0006 0.0011 0.0011 0.0007 74 O23 1s 0.0358 0.0245 0.0150 0.0160 0.0424 -0.0377 0.0649 0.0114 0.0389 0.0643 75 O23 1s -0.0780 -0.0551 -0.0134 -0.0467 -0.1300 0.0677 -0.1997 -0.0497 -0.0740 -0.3140 76 O23 2px 0.0877 0.0126 0.1051 -0.1081 0.0682 -0.0479 -0.0291 0.0083 -0.0419 0.0581 77 O23 2px 0.1556 0.0292 0.1912 -0.1930 0.1330 -0.0949 0.0023 0.0219 -0.0274 0.1801 78 O23 2px -0.9569 -0.1948 -1.0933 0.9475 -2.1271 1.0730 0.0877 -0.0316 0.7730 -1.1331 79 O23 2py 0.0755 -0.0495 0.0368 -0.1610 -0.1213 -0.0775 -0.0598 -0.0115 -0.0047 -0.0486 80 O23 2py 0.1068 -0.0188 0.0533 -0.2876 -0.2816 -0.1339 0.0344 0.0468 0.1050 0.0036 81 O23 2py -0.7958 0.3563 -0.1951 0.6781 0.8798 0.7821 0.7320 0.2788 -0.0378 1.1865 82 O23 2pz 0.0379 0.2053 -0.0616 0.0099 -0.0265 -0.0302 0.0285 0.0755 0.0111 -0.0333 83 O23 2pz 0.0213 0.3460 -0.0953 0.0268 -0.0954 -0.0722 0.0210 0.1648 -0.0179 0.0039 84 O23 2pz 0.1495 -2.2741 0.5129 0.3056 -0.5080 0.9100 0.3818 -1.1966 -0.1737 -1.2414 85 O23 3d2- 0.0058 -0.0021 0.0047 -0.0140 -0.0049 -0.0039 0.0166 0.0039 0.0090 0.0069 86 O23 3d1- -0.0037 0.0088 -0.0058 -0.0071 -0.0013 -0.0019 -0.0047 0.0015 -0.0021 0.0148 87 O23 3d0 -0.0060 0.0016 -0.0030 0.0036 0.0038 -0.0010 -0.0023 0.0008 -0.0019 -0.0039 88 O23 3d1+ -0.0061 0.0039 0.0059 0.0013 -0.0022 -0.0081 -0.0057 0.0060 0.0022 0.0041 89 O23 3d2+ -0.0023 0.0013 -0.0021 0.0054 0.0021 0.0040 -0.0079 -0.0025 -0.0048 0.0015 90 N12 1s 0.0121 0.0127 -0.0018 -0.0260 -0.0155 -0.0443 0.0253 0.0188 -0.0164 0.0067 91 N12 2px 0.0954 0.0151 -0.0305 -0.0218 -0.0447 0.1726 -0.1009 -0.0217 0.2456 0.1143 92 N12 2px 0.1440 0.0081 -0.0316 -0.1996 -0.1486 0.5518 -0.2257 -0.0264 0.7728 0.3915 93 N12 2py -0.1773 -0.0972 0.0292 0.0954 0.0282 -0.0102 0.0301 0.0217 0.0670 0.0511 94 N12 2py -0.4844 -0.2959 0.1232 0.1832 -0.1236 0.0703 0.0215 0.1009 0.1641 0.0650 95 N12 2pz 0.0019 0.1011 0.0086 -0.1273 0.0110 0.1612 -0.0413 -0.0970 -0.1045 -0.1317 96 N12 2pz -0.0675 0.2784 0.0724 -0.3043 0.0988 0.4117 -0.1020 -0.2949 -0.2807 -0.2668 97 N3 1s 0.0140 0.0107 0.0017 -0.0119 -0.0201 -0.0217 0.0043 0.0119 -0.0001 -0.0118 98 N3 2px -0.1421 0.0666 0.0917 -0.0698 -0.0331 0.0448 0.0034 0.0431 0.1001 0.0618 99 N3 2px -0.3714 0.2203 0.1831 -0.1083 -0.1986 0.1107 0.0089 0.1097 0.3577 0.1905 100 N3 2pz -0.0985 0.0060 0.0790 -0.0152 0.0630 0.0744 0.0019 -0.0164 0.0181 0.0707 101 N3 2pz -0.2718 0.0370 0.2065 0.0080 0.2005 0.2000 0.0253 -0.0309 0.0876 0.3079 102 N45 1s 0.0032 -0.0379 0.0255 -0.0422 0.0218 -0.0209 0.0056 -0.0238 0.0235 -0.0035 103 N45 2px 0.0378 0.0319 0.1310 0.1118 -0.2277 0.0309 0.0433 -0.1149 -0.0667 0.1260 104 N45 2px 0.0795 0.0930 0.3812 0.2523 -0.6766 0.1659 0.2806 -0.3241 -0.1988 0.4458 105 N45 2py -0.0347 0.0685 -0.1813 0.0121 0.0645 0.0235 0.0985 -0.0581 -0.0183 0.0414 106 N45 2py -0.0287 0.0500 -0.3852 -0.0872 0.3054 0.1023 0.2138 -0.2050 -0.0338 -0.0674 107 N45 2pz -0.0155 0.0037 -0.0431 -0.0637 0.0691 -0.0945 0.0456 -0.3269 0.0517 0.0606 108 N45 2pz 0.0055 -0.3115 0.1598 -0.4352 0.5474 -0.4105 0.0800 -1.2809 -0.0533 0.2829 109 N6 1s 0.0161 -0.0145 0.0130 -0.0098 -0.0025 0.0114 0.0261 -0.0117 0.0125 -0.0119 110 N6 2px 0.0259 -0.0835 -0.0179 -0.0386 -0.0590 0.1000 0.1006 -0.0456 -0.0449 0.0854 111 N6 2px 0.0926 -0.1797 -0.1340 -0.0211 -0.2774 0.3677 0.3408 -0.0935 -0.0440 0.2659 112 N6 2pz 0.0244 0.0564 0.0976 0.0712 0.0122 -0.0418 0.0524 -0.0499 0.0921 -0.1562 113 N6 2pz 0.1114 0.0763 0.3376 0.1425 0.1162 -0.0886 0.2207 -0.1898 0.2489 -0.5568 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0256 0.0585 0.0708 0.0988 0.1073 0.1164 0.1246 0.1520 0.1572 0.1927 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0719 -0.0253 -0.0652 0.0409 -0.0194 -0.0301 0.0096 -0.0032 -0.0075 -0.0040 2 FE1 1s 0.1375 -0.0406 -0.1193 0.0835 -0.0417 -0.0412 0.0180 -0.0038 0.0012 -0.0066 3 FE1 1s 0.2615 -0.1296 -0.2627 0.1229 -0.0517 -0.1885 0.0379 -0.0224 -0.0961 -0.0181 4 FE1 1s -1.6221 1.6518 1.8368 1.1012 0.1000 2.6090 -0.5781 0.7841 0.7356 -0.0189 5 FE1 1s -1.5235 4.5042 -1.5068 8.5903 1.1216 -7.0188 7.1062 -0.0888 0.9255 3.0368 6 FE1 1s -0.8838 0.5155 -0.3105 0.7677 0.1915 -0.6172 0.6656 0.0075 0.1789 0.1110 7 FE1 2px -0.0047 0.0049 -0.0030 -0.0025 -0.0175 -0.0007 -0.0019 0.0018 0.0009 -0.0005 8 FE1 2px -0.0341 0.0355 -0.0221 -0.0183 -0.1272 -0.0053 -0.0140 0.0130 0.0066 -0.0038 9 FE1 2px -0.0232 0.0323 -0.0267 -0.0189 -0.1037 -0.0047 -0.0087 0.0310 0.0089 0.0115 10 FE1 2px 0.3438 -0.8314 0.5701 0.4845 1.4839 -0.0819 0.1982 -0.3195 -0.1527 -0.3219 11 FE1 2px -0.3174 0.1048 0.2635 0.6671 -0.6323 -0.3324 -0.5892 -0.6951 0.1786 0.6017 12 FE1 2pz -0.0011 -0.0041 -0.0042 -0.0047 0.0000 -0.0138 0.0032 0.0014 -0.0013 0.0038 13 FE1 2pz -0.0081 -0.0296 -0.0308 -0.0339 -0.0004 -0.1002 0.0233 0.0100 -0.0093 0.0280 14 FE1 2pz -0.0083 0.0032 -0.0220 -0.0093 0.0099 -0.0964 0.0483 0.0103 0.0255 0.0278 15 FE1 2pz 0.1562 -0.4880 0.7694 -1.2635 -0.0130 1.3994 -0.8964 -0.4842 -0.7137 -0.4230 16 FE1 2pz 1.4938 -1.4495 0.6576 -2.3641 -0.5450 1.7234 -2.1221 0.2038 -0.5215 -0.7022 17 FE1 3d0 0.0256 0.0278 0.0228 0.0457 -0.0268 0.0169 -0.0283 0.0434 -0.0680 -0.0298 18 FE1 3d0 -0.0551 0.0444 0.0091 0.1027 0.0048 0.0115 -0.0182 0.0504 -0.0919 -0.0370 19 FE1 3d0 0.3886 -0.1550 -0.6125 -0.8125 0.2897 -0.3243 0.8462 -0.9897 3.0216 0.6359 20 FE1 3d1+ 0.0139 0.0078 0.0028 0.0110 -0.0367 0.0114 -0.0009 -0.0332 -0.0297 0.0440 21 FE1 3d1+ 0.0155 0.0096 -0.0002 0.0066 0.0374 -0.0023 0.0050 -0.0295 -0.0331 0.0433 22 FE1 3d1+ -0.2896 -0.0301 0.0964 -0.0679 -0.2199 -0.2372 -0.4706 0.9174 0.5066 -0.1137 23 FE1 3d2+ 0.0192 0.0068 -0.0027 0.0042 0.0628 0.0166 0.0342 -0.0375 -0.0521 0.0297 24 FE1 3d2+ 0.0170 0.0080 -0.0052 -0.0149 -0.0044 0.0197 0.0664 -0.0462 -0.0550 -0.0114 25 FE1 3d2+ -0.3280 -0.0580 0.1431 0.1235 -0.5009 -0.3979 -0.8705 0.4404 1.0716 -0.3828 26 FE1 4f0 0.0009 0.0012 0.0000 0.0008 0.0003 -0.0004 0.0010 -0.0002 0.0015 -0.0004 27 FE1 4f1+ -0.0015 0.0003 0.0006 -0.0005 -0.0008 0.0002 -0.0007 0.0013 -0.0003 0.0021 28 FE1 4f2+ 0.0008 -0.0001 0.0002 0.0002 0.0018 0.0000 0.0005 -0.0019 -0.0006 -0.0010 29 FE1 4f3+ 0.0005 0.0000 -0.0001 0.0017 -0.0011 0.0022 -0.0008 0.0003 -0.0008 -0.0005 30 FE2 1s 0.0623 0.0616 0.0650 -0.0173 -0.0154 -0.0198 0.0107 0.0281 -0.0108 -0.0339 31 FE2 1s 0.1180 0.1177 0.1255 -0.0193 -0.0355 -0.0221 0.0156 0.0588 -0.0270 -0.0665 32 FE2 1s 0.2280 0.2248 0.2322 -0.1266 -0.0305 -0.1488 0.0639 0.0844 -0.0122 -0.1221 33 FE2 1s -1.3637 -0.8957 -1.3430 2.3660 -0.1826 2.6189 -1.2657 0.1894 -0.9016 0.5441 34 FE2 1s 4.4764 -4.5773 1.5222 -9.9562 -1.2573 5.1352 -6.3817 -0.1332 -0.5641 -2.9249 35 FE2 1s 0.1659 -0.6467 0.2082 -0.8480 -0.1064 0.4495 -0.6479 0.0020 -0.3523 -0.2192 36 FE2 2px -0.0017 -0.0080 0.0001 -0.0007 -0.0042 0.0055 0.0134 0.0083 0.0013 -0.0009 37 FE2 2px -0.0126 -0.0581 0.0007 -0.0051 -0.0306 0.0403 0.0978 0.0603 0.0093 -0.0064 38 FE2 2px -0.0107 -0.0535 0.0112 -0.0083 -0.0360 0.0306 0.0721 0.0633 0.0149 0.0141 39 FE2 2px 0.1924 1.0231 -0.3995 -0.1235 0.4811 -0.4303 -1.1131 -0.7512 -0.2044 -0.4085 40 FE2 2px 0.3579 0.0684 -0.4233 -0.1611 0.6738 0.5163 0.4559 0.4755 -0.1581 0.2666 41 FE2 2pz 0.0010 0.0005 -0.0018 0.0107 -0.0017 0.0088 -0.0021 -0.0029 0.0012 -0.0012 42 FE2 2pz 0.0076 0.0034 -0.0133 0.0777 -0.0123 0.0645 -0.0152 -0.0209 0.0085 -0.0084 43 FE2 2pz -0.0377 0.0424 -0.0191 0.1140 -0.0005 0.0231 0.0180 -0.0030 0.0165 -0.0099 44 FE2 2pz 0.8139 -0.3980 0.7483 -1.4392 -0.2495 0.5350 -0.9019 0.4918 -1.2433 -0.1829 45 FE2 2pz 0.8504 -1.7128 0.4735 -2.8374 -0.3266 1.6422 -1.9092 -0.2340 -0.4400 -0.7314 46 FE2 3d0 0.0242 0.0207 -0.0269 0.0813 -0.0078 0.0291 -0.0009 0.0354 -0.0172 -0.0289 47 FE2 3d0 -0.0367 0.0166 -0.0234 0.0628 0.0023 0.0342 -0.0344 0.0355 -0.0343 -0.0416 48 FE2 3d0 1.0729 -0.6678 1.0002 -1.6103 -0.2234 0.1498 -0.1363 -0.7920 -0.5983 0.7188 49 FE2 3d1+ -0.0890 0.0155 0.0214 0.0388 -0.0057 -0.1029 -0.1158 -0.0453 0.0341 -0.0757 50 FE2 3d1+ -0.0573 0.0082 0.0078 0.0207 -0.0212 -0.0500 -0.0540 -0.0134 0.0280 -0.0630 51 FE2 3d1+ 0.0489 0.2783 -0.0448 0.2571 -0.0319 0.0439 0.3061 -0.7457 -0.7063 0.2105 52 FE2 3d2+ -0.0565 0.0430 0.0128 0.0567 0.0074 -0.0720 -0.0707 -0.1137 -0.0654 0.0347 53 FE2 3d2+ -0.0360 0.0348 0.0037 0.0236 -0.0265 -0.0382 0.0080 -0.0900 -0.0582 -0.0117 54 FE2 3d2+ 0.0731 -0.3535 0.0113 -0.3505 0.3563 0.1766 -0.2269 0.9900 0.9509 -0.7850 55 FE2 4f0 -0.0020 0.0006 -0.0001 0.0006 0.0004 -0.0005 0.0007 0.0005 0.0010 0.0003 56 FE2 4f1+ 0.0000 0.0004 0.0001 -0.0007 -0.0004 0.0004 0.0005 0.0013 -0.0005 0.0028 57 FE2 4f2+ 0.0002 -0.0007 -0.0001 -0.0008 -0.0008 0.0008 0.0005 0.0022 0.0008 0.0012 58 FE2 4f3+ 0.0002 0.0018 0.0002 0.0023 -0.0005 0.0017 0.0003 0.0008 -0.0004 -0.0002 59 H1 1s -0.0628 -0.0157 0.0073 -0.0489 0.0286 -0.0369 -0.0186 0.0129 0.0032 0.1639 60 H1 1s -0.4496 -0.1461 0.0332 -0.4422 0.2849 -0.4805 -0.2927 0.4057 0.0114 1.8987 61 H23 1s -0.0953 -0.0556 -0.0290 -0.0917 0.0423 -0.0761 0.0623 -0.1329 0.0671 -0.1705 62 H23 1s -0.7933 -0.3909 -0.3274 -0.5807 0.2793 -1.0137 0.7574 -1.2862 0.0121 -2.2718 63 O1 1s -0.0604 -0.0157 0.0045 -0.0308 0.0613 -0.0454 -0.0326 -0.0158 -0.0249 0.0440 64 O1 1s 0.1933 0.0748 -0.0248 0.2342 -0.5756 0.4671 0.2577 0.2430 0.0938 -0.3567 65 O1 2px -0.0580 -0.0114 -0.0141 0.0097 0.0481 -0.0097 0.0086 -0.0995 -0.0290 -0.1401 66 O1 2px 0.0412 -0.0161 -0.0119 -0.0205 0.1331 -0.0076 0.0719 -0.3675 -0.0534 -0.4449 67 O1 2px 0.5266 0.1583 0.1686 0.2411 -0.4836 0.8315 0.4226 -0.2574 -0.0099 -1.4997 68 O1 2pz -0.0326 -0.0465 -0.0088 0.0951 -0.0621 -0.0788 -0.0445 -0.0723 0.0347 0.0288 69 O1 2pz -0.0799 -0.0464 0.0586 0.2385 -0.1397 -0.1959 -0.0725 -0.1406 0.0830 0.0471 70 O1 2pz 0.5359 0.4323 -2.1799 -2.3871 0.6232 1.6303 -0.7688 0.4430 0.4788 -0.8070 71 O1 3d0 0.0035 0.0012 0.0013 0.0075 0.0020 0.0069 -0.0081 0.0037 0.0071 -0.0117 72 O1 3d1+ -0.0010 0.0008 -0.0173 -0.0007 -0.0018 0.0006 -0.0067 -0.0035 -0.0007 0.0006 73 O1 3d2+ -0.0094 -0.0024 0.0007 -0.0037 0.0004 0.0015 -0.0031 0.0037 0.0067 0.0170 74 O23 1s -0.1393 -0.0586 -0.0336 -0.0640 0.0048 -0.0570 0.0385 0.0286 -0.0314 -0.0210 75 O23 1s 0.6290 0.3441 0.2269 0.6341 0.1788 0.6553 -0.4742 -0.1369 0.1079 0.3022 76 O23 2px 0.0677 -0.0044 -0.0277 0.0668 -0.0390 -0.0134 -0.0284 0.0481 0.1143 -0.1653 77 O23 2px 0.0287 -0.0182 -0.0743 0.1829 0.0092 -0.0608 -0.1318 0.0984 0.2375 -0.4231 78 O23 2px -1.2748 -0.6024 0.0912 -1.4194 -0.7180 -1.0769 0.4857 0.7950 0.6028 -2.4696 79 O23 2py 0.1460 0.0662 0.0062 0.0654 0.0499 -0.0159 0.0665 -0.2206 -0.0806 -0.1984 80 O23 2py 0.0696 0.1656 -0.0417 0.2449 0.1703 -0.0484 0.1833 -0.5951 -0.3384 -0.5879 81 O23 2py -0.7525 -0.2847 -0.6021 -0.5241 0.6475 -1.6060 1.0260 -1.4192 -1.3685 -1.5042 82 O23 2pz 0.0449 -0.0476 -0.1745 0.0402 0.0729 0.0187 0.1294 0.0025 0.0809 0.0504 83 O23 2pz 0.0547 0.0065 -0.2616 0.1011 0.1753 0.0257 0.2699 0.0241 0.1646 0.0858 84 O23 2pz -0.0439 -2.9084 0.0563 -1.1917 -0.8039 1.1295 -2.1328 -0.7053 1.2127 -0.8021 85 O23 3d2- -0.0114 -0.0038 0.0001 -0.0066 0.0178 0.0021 0.0013 -0.0336 0.0028 -0.0005 86 O23 3d1- -0.0037 0.0304 0.0169 -0.0096 -0.0082 -0.0076 -0.0073 0.0002 0.0030 -0.0007 87 O23 3d0 0.0048 0.0083 0.0023 0.0217 -0.0096 0.0283 -0.0008 0.0030 -0.0146 0.0125 88 O23 3d1+ 0.0025 0.0090 0.0115 -0.0082 0.0100 0.0042 0.0124 0.0081 0.0027 -0.0044 89 O23 3d2+ 0.0161 0.0079 0.0006 0.0145 0.0180 -0.0035 -0.0103 -0.0112 -0.0197 0.0153 90 N12 1s 0.0255 -0.0246 -0.0376 -0.0104 -0.0714 -0.0284 -0.0268 -0.0093 -0.0095 -0.0020 91 N12 2px 0.0108 -0.0922 0.1418 0.0355 -0.0749 0.0321 0.0761 -0.0387 -0.0075 0.0710 92 N12 2px 0.2114 -0.4616 0.6679 0.0149 -0.0730 0.4144 0.6250 -0.5641 -0.0849 0.5268 93 N12 2py -0.0257 0.0978 0.0412 -0.0286 0.0923 0.0629 -0.0226 -0.0205 0.1180 -0.0318 94 N12 2py -0.0376 0.2505 0.2933 -0.3372 0.6793 0.4804 -0.3359 -0.0579 1.3893 -0.1343 95 N12 2pz -0.1744 0.0386 0.0174 -0.0614 0.0556 0.0701 -0.0108 0.0431 -0.1541 -0.0961 96 N12 2pz -0.7203 0.0770 0.2675 -0.1373 0.5426 0.7197 -0.3392 0.4350 -1.6376 -0.6151 97 N3 1s 0.0199 -0.0276 -0.0095 -0.0117 0.0417 -0.0052 0.0020 0.0292 -0.0132 -0.0028 98 N3 2px 0.1026 -0.0837 -0.0443 0.0315 -0.0278 -0.0587 -0.0207 0.0243 -0.0488 -0.0059 99 N3 2px 0.3316 -0.4119 -0.1420 0.3605 0.1790 -0.4846 -0.1600 0.4341 -0.5161 -0.0760 100 N3 2pz -0.0526 0.0043 0.0295 0.0343 -0.0529 -0.0042 -0.0844 0.0513 -0.0479 0.0210 101 N3 2pz -0.2809 0.0648 0.1509 0.1323 -0.5687 0.0972 -0.4957 0.2063 -0.3704 -0.1406 102 N45 1s 0.0068 0.0305 0.0217 0.0066 0.0021 -0.0207 0.0653 0.0427 -0.0115 -0.0100 103 N45 2px -0.0110 0.0396 -0.1626 -0.0621 -0.0301 0.1063 0.0231 -0.0323 -0.0379 0.0955 104 N45 2px -0.0218 0.4010 -0.6928 -0.1746 -0.2157 0.4427 0.2175 -0.6095 -0.4907 0.7482 105 N45 2py 0.0135 -0.1512 -0.0266 0.0225 0.0424 0.0695 -0.0664 -0.0635 0.0318 0.0085 106 N45 2py 0.0918 -0.6403 0.0242 0.1344 0.2724 0.1990 -0.6950 -0.3012 0.5992 -0.0546 107 N45 2pz 0.1167 0.0291 0.0182 -0.0708 0.0135 0.0279 -0.0159 0.0298 0.0441 0.0098 108 N45 2pz 0.9904 -0.3950 0.3651 -1.2709 -0.0284 0.4154 0.0441 0.1449 0.0657 0.1498 109 N6 1s 0.0017 0.0391 0.0167 0.0066 -0.0018 -0.0428 -0.0255 -0.0007 -0.0029 0.0077 110 N6 2px 0.0355 0.0745 -0.0023 -0.0023 0.0105 -0.0337 0.0247 0.0379 0.0041 -0.0319 111 N6 2px 0.1159 0.4179 -0.0520 -0.0753 0.1745 -0.3384 -0.2893 0.3169 0.0482 -0.1839 112 N6 2pz 0.0340 0.0140 0.0870 -0.0453 -0.0489 -0.0092 -0.0063 -0.0740 -0.0088 -0.0366 113 N6 2pz 0.3421 0.0414 0.5191 -0.5015 -0.2290 -0.1642 -0.3739 -0.6173 -0.2585 0.0918 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2311 0.2635 0.2894 0.2916 0.3294 0.3899 0.6415 0.7142 0.7505 0.7994 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0049 0.0010 0.0710 -0.0066 -0.0466 0.0194 0.0262 0.0024 -0.0003 -0.0011 2 FE1 1s -0.0053 0.0065 0.1255 -0.0097 -0.0860 0.0434 0.0871 0.0029 -0.0002 0.0598 3 FE1 1s -0.0375 -0.0168 0.3282 -0.0391 -0.2028 0.0544 -0.0465 0.0183 -0.0017 -0.2753 4 FE1 1s 0.6352 0.1963 -2.3320 0.5826 1.2972 -1.1832 0.7827 -0.0872 -0.0545 1.3208 5 FE1 1s -3.5120 -2.1176 -1.6007 0.3864 0.8361 13.1987 -0.0384 -0.0603 0.3163 -3.9353 6 FE1 1s -0.1027 -0.1071 -0.1760 -0.2524 0.2863 0.8042 -0.1094 -0.1047 0.0134 0.0757 7 FE1 2px 0.0020 0.0102 -0.0074 -0.0046 -0.0124 0.0030 0.0017 0.0152 -0.0074 0.0015 8 FE1 2px 0.0147 0.0745 -0.0545 -0.0335 -0.0909 0.0219 0.0130 0.1135 -0.0557 0.0113 9 FE1 2px 0.0230 0.0595 -0.0376 -0.0474 -0.0910 0.0165 -0.0060 -0.0709 0.0386 -0.0077 10 FE1 2px -0.6186 -0.3071 0.9405 1.0708 1.8093 -0.3178 0.0478 0.4707 0.0490 0.0246 11 FE1 2px 0.0542 -0.8572 0.4382 0.2274 0.7354 -0.4659 -0.0429 -0.6802 0.0552 -0.0241 12 FE1 2pz -0.0007 -0.0025 -0.0145 0.0020 0.0074 0.0099 0.0160 0.0000 -0.0011 0.0132 13 FE1 2pz -0.0048 -0.0181 -0.1058 0.0149 0.0544 0.0727 0.1195 -0.0002 -0.0079 0.0992 14 FE1 2pz -0.0074 0.0001 -0.1446 -0.0013 0.0885 0.0184 -0.0776 -0.0084 0.0079 0.0158 15 FE1 2pz -0.1195 -0.1868 3.0347 0.5496 -2.2146 -0.2638 0.2765 -0.0202 0.0803 -0.6162 16 FE1 2pz 0.6910 0.4938 0.4276 0.1605 -0.4398 -3.2572 -0.2150 0.2398 -0.0915 -0.0404 17 FE1 3d0 -0.0103 0.0016 -0.0388 -0.0549 0.0642 0.0694 -0.1516 -0.0074 0.0025 0.3195 18 FE1 3d0 -0.0070 -0.0130 0.0266 -0.0525 0.0256 -0.0012 0.2449 0.0133 -0.0077 -0.5864 19 FE1 3d0 0.7368 1.0304 -1.6802 -0.3118 0.8757 -2.6282 -0.7910 0.2488 -0.1800 1.9789 20 FE1 3d1+ 0.0733 -0.0268 0.0200 -0.0158 -0.0090 -0.0020 -0.0264 -0.1365 0.1176 -0.0439 21 FE1 3d1+ 0.0425 -0.0267 -0.0025 0.0007 0.0362 -0.0148 0.0628 0.4659 -0.3143 0.1069 22 FE1 3d1+ -1.8550 0.6075 -0.7481 -0.8298 -1.5439 -0.1123 -0.0486 -1.1465 0.2931 -0.0255 23 FE1 3d2+ 0.0693 0.0479 -0.0023 0.0114 0.0175 0.0005 0.0028 0.0516 0.0592 -0.0040 24 FE1 3d2+ 0.0927 0.0588 -0.0219 0.0116 -0.0202 0.0403 -0.0204 -0.2244 -0.0342 -0.0064 25 FE1 3d2+ -2.1754 -1.5787 0.3004 -0.0703 0.2958 -0.5304 0.0440 -0.1329 -0.1140 0.0809 26 FE1 4f0 0.0003 0.0014 0.0000 -0.0032 0.0015 -0.0013 -0.0024 -0.0004 0.0000 0.0054 27 FE1 4f1+ -0.0008 0.0016 -0.0004 -0.0018 -0.0022 -0.0007 -0.0004 -0.0012 0.0019 0.0000 28 FE1 4f2+ -0.0006 -0.0027 0.0004 0.0012 0.0023 -0.0005 0.0001 0.0016 0.0002 -0.0001 29 FE1 4f3+ 0.0009 0.0005 0.0023 -0.0003 -0.0015 -0.0007 0.0007 0.0000 -0.0001 -0.0001 30 FE2 1s 0.0046 0.0167 -0.0023 -0.0724 0.0509 -0.0285 0.0250 -0.0032 -0.0012 0.0105 31 FE2 1s 0.0050 0.0307 -0.0031 -0.1308 0.0947 -0.0640 0.0981 -0.0130 0.0059 0.0255 32 FE2 1s 0.0341 0.0703 -0.0157 -0.3223 0.2170 -0.0786 -0.1102 0.0154 -0.0412 0.0369 33 FE2 1s -0.3398 -0.6803 -0.1256 2.3782 -1.2892 1.1675 1.2916 -0.1948 0.2800 -1.0806 34 FE2 1s 3.3173 2.2074 1.4159 -0.3600 -0.9388 -13.2081 -0.3638 0.2183 -0.4038 3.7610 35 FE2 1s 0.1443 0.0978 0.4316 0.0190 -0.2632 -0.8336 -0.0898 0.0751 -0.0074 -0.0584 36 FE2 2px -0.0044 0.0024 0.0082 0.0080 0.0123 -0.0018 0.0011 -0.0071 -0.0166 -0.0009 37 FE2 2px -0.0327 0.0178 0.0599 0.0586 0.0909 -0.0135 0.0081 -0.0536 -0.1249 -0.0069 38 FE2 2px -0.0318 0.0082 0.0692 0.0448 0.0972 -0.0096 -0.0022 0.0328 0.0775 0.0031 39 FE2 2px 0.4886 0.6603 -1.1794 -0.7139 -1.7784 0.3909 -0.0436 -0.4367 -0.2129 -0.0078 40 FE2 2px 0.2955 -0.5225 -0.5772 -0.7008 -0.7770 -0.0699 0.0128 0.4953 0.4647 -0.0123 41 FE2 2pz -0.0023 0.0029 -0.0014 -0.0119 0.0087 0.0134 -0.0205 0.0015 -0.0026 0.0100 42 FE2 2pz -0.0170 0.0211 -0.0101 -0.0871 0.0640 0.0993 -0.1530 0.0113 -0.0198 0.0754 43 FE2 2pz -0.0068 0.0237 -0.0362 -0.1245 0.0999 0.0350 0.0729 -0.0053 -0.0010 -0.0647 44 FE2 2pz 0.0105 -0.6447 1.4051 2.4511 -2.3320 -0.7111 0.2287 -0.0398 0.1399 -0.5409 45 FE2 2pz 0.7401 0.4811 0.6928 -0.0730 -0.3942 -3.0656 0.2709 -0.0044 0.0134 0.6463 46 FE2 3d0 0.0250 0.0049 0.0814 0.0227 -0.0589 -0.1238 -0.1492 -0.0057 0.0187 0.2777 47 FE2 3d0 0.0394 -0.0009 0.0538 -0.0307 -0.0137 0.0097 0.2368 0.0118 -0.0336 -0.4728 48 FE2 3d0 -1.3478 -0.7055 0.4426 1.3803 -1.0849 3.2359 -0.2308 -0.0540 0.2076 -0.7276 49 FE2 3d1+ 0.0603 0.0981 0.0095 0.0790 -0.0045 0.0331 0.0120 -0.0707 -0.2519 -0.0386 50 FE2 3d1+ 0.0302 0.0813 0.0116 0.0414 0.0325 0.0239 -0.0125 0.1666 0.5687 0.0621 51 FE2 3d1+ -1.5977 -0.3376 -1.1258 -1.0111 -1.5583 -0.6971 0.0410 -0.7447 -0.7970 0.0039 52 FE2 3d2+ -0.0654 0.0825 -0.0048 0.0318 -0.0002 -0.0765 0.0033 -0.1069 0.0325 0.0599 53 FE2 3d2+ -0.0951 0.0709 0.0069 0.0487 0.0247 0.0348 0.0046 0.1802 0.0199 -0.1088 54 FE2 3d2+ 2.2507 -0.8857 -0.2951 -0.4282 -0.5700 0.8256 -0.0775 0.3429 -0.0672 0.0274 55 FE2 4f0 0.0008 -0.0002 -0.0037 0.0005 0.0012 -0.0021 0.0019 0.0001 -0.0004 -0.0018 56 FE2 4f1+ 0.0003 0.0006 0.0020 0.0007 0.0025 -0.0008 -0.0002 0.0002 0.0025 0.0000 57 FE2 4f2+ -0.0011 0.0016 0.0021 0.0009 0.0028 0.0000 0.0000 0.0008 0.0005 0.0002 58 FE2 4f3+ -0.0007 0.0004 -0.0003 -0.0020 0.0019 0.0008 0.0004 -0.0001 -0.0003 -0.0008 59 H1 1s 0.0163 -0.0153 0.0405 -0.0656 0.0031 -0.0057 0.0858 -0.0535 0.1451 -0.0780 60 H1 1s 0.2817 -0.5840 1.1849 -1.6614 0.0341 -0.0701 -0.2919 0.0455 -0.1821 0.1042 61 H23 1s -0.0335 0.0245 0.0416 -0.0424 -0.0115 0.0952 0.2017 0.0881 -0.2079 -0.2124 62 H23 1s -0.3114 0.9569 1.5974 -1.5345 0.0896 0.2217 -0.6378 -0.0078 0.1640 0.2828 63 O1 1s 0.0192 -0.0694 -0.0145 0.0008 -0.0042 -0.0204 -0.0245 -0.0073 0.0084 0.0170 64 O1 1s -0.1995 1.0472 0.0155 0.3523 0.0688 0.1456 -0.0138 -0.0892 0.2213 -0.1182 65 O1 2px -0.0125 0.0258 -0.1841 0.2341 -0.0045 -0.0187 0.0660 -0.0314 0.0774 -0.0040 66 O1 2px -0.0526 0.0045 -0.5705 0.6738 -0.0383 -0.0082 -0.0224 -0.0295 0.0937 0.0452 67 O1 2px -0.5310 1.9810 -1.0229 1.9136 0.0477 0.3795 0.1881 0.0155 0.0106 0.0591 68 O1 2pz 0.0693 0.0423 -0.0007 0.0128 -0.2165 0.0212 -0.0043 0.0498 0.0098 -0.0035 69 O1 2pz 0.1696 0.1179 -0.0631 -0.0483 -0.6255 -0.0261 0.0299 0.0209 0.0234 -0.1059 70 O1 2pz 2.8787 1.0812 -0.7852 -0.8444 -0.0342 -2.5803 -0.2310 0.7534 -0.0054 1.5497 71 O1 3d0 -0.0006 -0.0063 0.0014 -0.0008 -0.0007 0.0045 -0.0254 0.0022 -0.0090 0.0268 72 O1 3d1+ -0.0005 0.0016 0.0061 0.0053 -0.0163 -0.0039 0.0034 0.0204 0.0090 -0.0106 73 O1 3d2+ -0.0006 0.0065 -0.0018 0.0037 0.0005 0.0030 0.0223 -0.0124 0.0347 -0.0266 74 O23 1s 0.0008 0.0455 -0.0218 0.0592 0.0024 -0.0337 -0.0422 -0.0072 0.0118 0.0459 75 O23 1s 0.1116 -0.8549 -0.1894 -0.1571 -0.0460 -0.0946 -0.0301 0.1601 -0.2792 -0.2158 76 O23 2px -0.0312 0.0749 0.1552 -0.1491 0.0068 0.0439 -0.0605 0.0649 -0.2628 0.0014 77 O23 2px -0.0324 0.0267 0.3851 -0.4100 0.0099 0.0724 0.0081 -0.1248 0.4143 -0.0794 78 O23 2px -0.4138 0.8544 1.1737 -0.6771 -0.0171 0.7745 -0.2602 0.3044 -0.4214 -0.0526 79 O23 2py -0.0171 0.1129 0.2434 -0.2636 0.0229 0.0136 -0.1715 -0.0587 0.2219 0.0139 80 O23 2py -0.0278 0.1867 0.5601 -0.6438 0.0387 0.0355 0.0794 0.0806 -0.2393 -0.1658 81 O23 2py -0.2034 2.0919 1.6401 -1.2515 0.2669 -0.0433 -0.3337 -0.1920 0.1933 -0.1035 82 O23 2pz -0.0509 -0.0736 0.2198 0.1867 -0.0574 -0.0080 -0.0074 -0.0310 -0.0017 0.0085 83 O23 2pz -0.0902 -0.1453 0.5287 0.4302 -0.0323 -0.1753 0.0480 0.0231 0.0113 -0.2740 84 O23 2pz 0.1699 1.2096 -0.4166 -0.9063 1.5266 -7.7166 -0.3040 -0.7069 -0.4930 3.3045 85 O23 3d2- 0.0000 -0.0172 -0.0181 0.0086 -0.0024 0.0021 0.0504 0.0115 -0.0190 -0.0562 86 O23 3d1- -0.0154 0.0053 -0.0308 -0.0224 0.0134 0.0122 -0.0039 0.0428 0.0140 0.0378 87 O23 3d0 0.0015 0.0119 0.0047 -0.0036 0.0034 -0.0121 -0.0598 -0.0046 0.0143 0.0792 88 O23 3d1+ 0.0235 0.0010 -0.0072 -0.0027 0.0270 0.0235 -0.0062 -0.0091 -0.0153 0.0022 89 O23 3d2+ 0.0069 -0.0134 0.0032 -0.0124 0.0019 -0.0217 -0.0332 -0.0247 0.0727 0.0416 90 N12 1s 0.0181 -0.0428 -0.0088 0.0124 0.0397 -0.0107 0.0622 0.0724 -0.0336 0.0817 91 N12 2px 0.0863 0.0392 -0.0265 0.0072 0.0787 -0.0838 -0.2474 -0.0353 0.0221 -0.2540 92 N12 2px 1.1608 0.8671 0.1396 0.1719 -0.0553 -0.2529 0.2477 0.6759 -0.2447 0.5775 93 N12 2py -0.0410 -0.0301 -0.0877 -0.0154 0.0804 -0.1576 -0.4833 -0.3905 0.1863 -0.5126 94 N12 2py -1.0340 0.0077 0.1911 0.0153 -0.2733 -0.9147 0.3593 0.3582 -0.1853 1.0014 95 N12 2pz 0.0763 -0.0765 -0.0358 0.0031 0.0798 -0.0405 -0.2415 -0.2696 0.0954 -0.3214 96 N12 2pz 0.3612 -0.2394 0.6661 0.1687 0.1035 0.6937 0.8130 0.4737 -0.1736 0.4261 97 N3 1s -0.0053 0.0408 -0.0291 -0.0085 -0.0186 0.0068 0.0150 -0.0772 0.0296 0.0275 98 N3 2px -0.0342 -0.0396 0.0536 0.0111 -0.0215 0.0760 0.1666 -0.2334 0.0981 0.1307 99 N3 2px -0.6584 -0.0774 -0.0499 -0.0159 0.1559 0.3475 -0.0137 0.4809 -0.1690 -0.3509 100 N3 2pz -0.0575 0.0552 -0.0435 -0.0285 0.0006 -0.0910 -0.1278 0.4517 -0.1507 -0.2162 101 N3 2pz -0.3874 -0.3478 0.2502 -0.1631 -0.3400 0.2587 0.4263 -1.0387 0.3204 0.3026 102 N45 1s 0.0003 -0.0416 -0.0216 -0.0057 -0.0456 -0.0187 0.0710 -0.0454 -0.0651 -0.0248 103 N45 2px -0.0775 0.0018 0.0018 0.0365 -0.0770 0.1151 -0.2980 0.0344 -0.0238 0.0655 104 N45 2px -1.2684 0.4388 -0.1167 -0.0580 0.1793 0.3207 0.3047 -0.4918 -0.5273 -0.2028 105 N45 2py 0.0129 -0.0697 0.0152 0.0908 -0.1036 0.2282 -0.5294 0.2844 0.3696 0.1342 106 N45 2py 0.7016 -0.0306 -0.1961 -0.0832 0.1969 1.5454 0.4312 -0.2134 -0.2896 -0.3525 107 N45 2pz 0.0256 0.0821 0.0051 -0.0513 0.0779 -0.0025 0.2797 -0.1927 -0.2352 -0.0833 108 N45 2pz 0.0327 -0.2414 0.2242 0.4749 -0.0478 0.9738 -0.7618 0.4466 0.4728 0.1585 109 N6 1s 0.0016 0.0260 0.0250 0.0383 0.0259 0.0035 0.0339 0.0352 0.0807 -0.0126 110 N6 2px 0.0448 -0.0106 -0.0378 -0.0900 0.0218 -0.0657 0.2986 0.1714 0.4356 -0.0792 111 N6 2px 0.6905 0.2413 0.1693 0.1806 -0.1239 -0.4490 -0.2708 -0.3240 -0.7052 0.2011 112 N6 2pz -0.0635 -0.0416 -0.0432 -0.0674 -0.0108 -0.0242 0.1334 0.1634 0.2903 -0.0343 113 N6 2pz -0.6869 0.0435 -0.1467 0.1276 -0.3900 0.2336 -0.3687 -0.3666 -0.5787 0.0970 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8181 0.8809 0.9555 1.0707 1.0781 1.1681 1.1836 1.1936 1.2213 1.2432 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0067 -0.0031 0.0005 -0.0039 -0.0086 0.0039 -0.0225 -0.0487 -0.0060 -0.0187 2 FE1 1s -0.0029 -0.0070 -0.0074 -0.0092 -0.0145 0.0067 -0.0561 -0.1211 -0.0118 -0.0379 3 FE1 1s -0.0874 -0.0144 0.0380 -0.0184 -0.0613 0.0227 -0.0622 -0.1395 -0.0327 -0.0971 4 FE1 1s 1.5117 0.2950 -0.2915 0.6289 0.9034 -0.0037 0.3837 1.0425 0.1082 0.4195 5 FE1 1s -4.9928 -1.6424 1.1721 0.0307 -0.5798 0.1185 0.4625 1.6548 -0.0246 0.0610 6 FE1 1s 0.0401 0.0198 0.0064 0.0100 -0.2140 0.0526 -0.0826 -0.1357 0.0689 0.2440 7 FE1 2px -0.0003 -0.0069 0.0043 -0.0008 -0.0031 0.0003 0.0013 -0.0015 -0.0022 0.0085 8 FE1 2px -0.0023 -0.0517 0.0325 -0.0062 -0.0234 0.0021 0.0098 -0.0113 -0.0170 0.0650 9 FE1 2px 0.0052 0.0185 -0.0118 0.0129 0.0036 -0.0147 -0.0248 0.0285 0.0110 -0.0451 10 FE1 2px -0.0114 0.0918 -0.2325 -0.2765 0.1112 0.4076 -0.0314 -0.1945 -0.0675 -0.0710 11 FE1 2px 0.0364 0.3565 -0.0049 0.2228 0.0691 -0.3735 -0.0276 -0.0099 0.0918 -0.1632 12 FE1 2pz 0.0140 0.0012 -0.0037 -0.0030 0.0026 -0.0028 0.0015 -0.0008 -0.0030 -0.0057 13 FE1 2pz 0.1053 0.0093 -0.0277 -0.0230 0.0197 -0.0213 0.0110 -0.0067 -0.0225 -0.0435 14 FE1 2pz -0.0736 -0.0093 0.0101 0.0149 0.0014 0.0048 0.0308 0.0846 0.0281 0.0649 15 FE1 2pz -0.6708 -0.0690 0.1142 -0.2406 -0.5919 0.1737 -0.7132 -1.5865 -0.1469 -0.5173 16 FE1 2pz 0.7083 0.1985 -0.1284 -0.1447 0.2803 -0.1053 -0.0178 -0.2299 -0.0759 -0.3743 17 FE1 3d0 -0.2410 -0.0459 -0.0079 0.0626 0.0563 0.0605 -0.1414 -0.2855 -0.0151 -0.0669 18 FE1 3d0 0.4394 0.0802 0.0163 -0.0860 -0.0705 -0.1409 0.3726 0.7804 0.0291 0.1809 19 FE1 3d0 0.9268 0.2207 -0.4055 -0.2875 0.5234 -0.2031 -0.0098 -0.4387 -0.0566 -0.4808 20 FE1 3d1+ 0.0270 -0.2630 -0.2073 -0.1714 0.2129 0.1194 0.1147 -0.1032 0.2214 0.1821 21 FE1 3d1+ -0.0497 0.4589 0.4656 0.3919 -0.4870 -0.2836 -0.3278 0.2917 -0.4415 -0.3798 22 FE1 3d1+ 0.1158 -0.3544 -0.7276 0.1502 -0.1073 0.0613 0.0068 0.1265 0.3237 0.4514 23 FE1 3d2+ 0.0316 -0.2946 -0.3418 0.2128 -0.2684 -0.0022 0.0579 0.0459 -0.1071 -0.0732 24 FE1 3d2+ -0.0701 0.6484 0.6997 -0.4626 0.6107 -0.0253 -0.1187 -0.1381 0.2286 0.1257 25 FE1 3d2+ 0.1822 -0.9519 -0.9593 0.3514 -0.5925 0.1191 -0.3393 0.2004 0.1087 0.1556 26 FE1 4f0 -0.0011 0.0005 -0.0009 0.0008 0.0008 -0.0011 0.0029 0.0052 -0.0013 -0.0013 27 FE1 4f1+ 0.0009 -0.0016 0.0008 0.0008 0.0000 -0.0012 -0.0027 0.0009 -0.0007 -0.0022 28 FE1 4f2+ 0.0001 -0.0023 -0.0007 -0.0021 0.0016 -0.0028 -0.0050 -0.0004 -0.0008 0.0011 29 FE1 4f3+ 0.0009 0.0007 0.0000 0.0012 -0.0010 0.0012 -0.0026 -0.0054 -0.0015 -0.0029 30 FE2 1s 0.0099 0.0046 -0.0045 -0.0035 0.0027 -0.0114 0.0254 0.0458 0.0025 0.0146 31 FE2 1s -0.0319 0.0031 -0.0092 -0.0054 0.0055 -0.0266 0.0618 0.1141 0.0047 0.0259 32 FE2 1s 0.2713 0.0485 -0.0215 -0.0318 0.0083 -0.0429 0.0792 0.1276 0.0149 0.0910 33 FE2 1s -1.3936 -0.2881 0.2847 0.8020 0.1534 0.5464 -0.7013 -0.7924 -0.0678 -0.2497 34 FE2 1s 4.9279 1.5108 -1.1295 0.1735 0.9771 -0.0392 -0.4897 -1.6649 -0.0529 -0.1294 35 FE2 1s -0.0172 0.0201 -0.0134 -0.1344 0.0240 -0.0906 0.1046 0.1283 -0.0484 -0.2244 36 FE2 2px -0.0002 -0.0087 -0.0003 -0.0022 0.0005 -0.0024 0.0021 -0.0025 -0.0046 0.0041 37 FE2 2px -0.0016 -0.0658 -0.0025 -0.0166 0.0041 -0.0185 0.0157 -0.0190 -0.0354 0.0311 38 FE2 2px 0.0082 0.0238 -0.0081 0.0116 0.0000 0.0014 -0.0315 0.0080 0.0302 -0.0293 39 FE2 2px -0.0676 0.0655 0.2172 -0.2600 0.0230 0.3303 0.0800 0.2647 -0.1147 0.1597 40 FE2 2px -0.0347 0.3428 -0.0896 0.1809 0.0933 -0.3383 0.0290 -0.0996 0.4132 -0.0573 41 FE2 2pz 0.0123 0.0020 -0.0017 0.0014 0.0022 0.0001 0.0002 0.0006 -0.0010 -0.0026 42 FE2 2pz 0.0926 0.0150 -0.0131 0.0111 0.0167 0.0011 0.0009 0.0042 -0.0074 -0.0204 43 FE2 2pz 0.0183 0.0043 0.0046 -0.0099 -0.0065 -0.0181 0.0389 0.0721 0.0085 0.0434 44 FE2 2pz -0.7136 -0.1460 0.1369 0.4540 -0.0271 0.4899 -0.8743 -1.4803 -0.1087 -0.4307 45 FE2 2pz 0.2590 0.2102 -0.1568 0.0157 0.1457 -0.0275 -0.0191 -0.1445 -0.0730 -0.2836 46 FE2 3d0 -0.3009 -0.0354 -0.0034 0.0678 0.0984 -0.0263 0.1268 0.2878 -0.0154 0.0507 47 FE2 3d0 0.5566 0.0748 0.0024 -0.0861 -0.1746 0.0994 -0.3574 -0.7751 0.0226 -0.1434 48 FE2 3d0 -2.5438 -0.6282 0.4105 -0.0856 -0.3179 0.0443 0.0559 0.3600 0.0903 0.3266 49 FE2 3d1+ -0.0760 0.1945 -0.1883 0.0353 0.0305 -0.2096 0.0550 -0.0913 0.1433 0.1301 50 FE2 3d1+ 0.1328 -0.2973 0.4377 -0.0715 -0.0563 0.3899 0.0369 0.1373 -0.2611 -0.2300 51 FE2 3d1+ -0.0607 0.4030 -0.7356 0.0849 -0.0724 0.0273 0.1228 0.0235 -0.1399 0.6111 52 FE2 3d2+ 0.1000 -0.2788 0.3964 0.0486 -0.0590 -0.0966 0.1434 -0.0942 0.0875 -0.0401 53 FE2 3d2+ -0.1832 0.6257 -0.7951 -0.0779 0.1375 0.1127 -0.2492 0.1712 -0.1128 0.1490 54 FE2 3d2+ 0.1018 -1.1066 1.1140 -0.1435 -0.0911 -0.1401 -0.2147 0.2132 0.2733 -0.5696 55 FE2 4f0 0.0057 0.0009 -0.0007 -0.0002 0.0005 -0.0008 0.0025 0.0057 -0.0008 -0.0003 56 FE2 4f1+ 0.0006 -0.0012 -0.0016 0.0002 0.0018 -0.0015 -0.0013 -0.0002 0.0026 0.0021 57 FE2 4f2+ 0.0000 0.0023 -0.0007 0.0018 -0.0011 0.0032 0.0042 -0.0025 0.0009 -0.0031 58 FE2 4f3+ 0.0007 0.0001 0.0001 0.0001 0.0007 -0.0010 0.0028 0.0056 0.0005 0.0033 59 H1 1s 0.0841 0.0246 -0.0293 0.0731 0.4489 0.7584 -0.4267 0.3134 -0.3501 -0.0349 60 H1 1s -0.1508 0.2893 0.0267 0.1486 -0.8462 -1.8111 0.7501 -0.6201 0.7780 -0.0574 61 H23 1s 0.0938 -0.1279 0.1146 1.3750 0.8194 -0.1779 0.1598 -0.1397 0.1196 0.0503 62 H23 1s -0.1729 -0.0984 -0.1738 -3.1522 -1.5998 0.6378 -0.1502 0.2123 -0.5921 -0.1207 63 O1 1s -0.0080 0.0115 -0.0072 -0.0674 0.0564 0.1367 0.0205 -0.0028 -0.0242 0.0342 64 O1 1s 0.1052 0.0900 -0.0140 0.0577 0.0899 0.1839 -0.1052 0.0771 -0.1680 -0.0009 65 O1 2px 0.0343 -0.0617 -0.0087 -0.1016 -0.0663 -0.1580 0.0658 -0.0702 0.2074 -0.0264 66 O1 2px -0.0904 -0.0052 -0.0052 -0.1475 0.2595 0.4014 0.0633 0.0096 -0.1854 0.1593 67 O1 2px -0.1203 -0.2100 -0.0059 -0.3843 0.6090 1.3728 -0.4299 0.3704 -0.6297 0.1366 68 O1 2pz -0.0073 0.0008 -0.0744 0.0368 -0.0456 -0.0127 0.0298 0.1673 -0.0554 0.0466 69 O1 2pz -0.1294 -0.0003 0.0908 0.0845 -0.1605 0.0745 -0.1839 -0.1957 -0.1566 -0.2879 70 O1 2pz 1.9109 0.4589 0.3284 -0.2142 0.5300 -0.1499 -0.0227 -0.4529 0.1417 -0.1868 71 O1 3d0 -0.0363 0.0306 -0.0007 -0.0029 -0.0010 -0.0567 0.0101 -0.0176 0.0371 0.0057 72 O1 3d1+ -0.0154 0.0020 -0.0008 0.0273 -0.0452 0.0196 -0.0384 -0.0015 -0.0536 -0.0412 73 O1 3d2+ 0.0289 -0.0047 -0.0047 -0.0013 0.0695 0.1181 -0.0723 0.0500 -0.0320 -0.0067 74 O23 1s -0.0104 -0.0048 -0.0038 0.1167 -0.0573 -0.1281 -0.0456 0.0134 0.0515 -0.0172 75 O23 1s 0.1597 -0.0774 0.0446 0.4242 0.2740 -0.0670 0.0029 -0.0403 0.1281 -0.0026 76 O23 2px -0.0745 0.1946 0.0395 0.2401 0.1016 0.6433 0.8251 -0.2675 -0.0839 -0.0316 77 O23 2px 0.1525 -0.2349 -0.0527 -0.3583 -0.0232 -0.9325 -1.3192 0.4267 0.2159 0.0280 78 O23 2px 0.2033 -1.5741 0.1253 -1.2061 -0.8402 1.0613 0.1462 0.1649 -0.5430 -0.0217 79 O23 2py 0.0326 -0.2308 0.0085 0.3653 0.3546 -0.2817 -0.5577 0.1792 0.2744 0.0522 80 O23 2py 0.0484 0.2465 -0.0066 -0.6583 -0.2242 0.6625 1.0504 -0.3956 -0.5228 0.0076 81 O23 2py 0.0924 0.9303 -0.1613 -1.6150 -0.5911 0.2936 -0.1950 0.1069 -0.3080 0.1365 82 O23 2pz 0.0036 -0.0126 0.1108 -0.0799 0.1141 -0.1217 0.2999 0.5589 0.2299 0.5331 83 O23 2pz -0.2736 -0.0704 -0.0916 -0.0214 -0.0085 0.2018 -0.5435 -1.3405 -0.2175 -0.9783 84 O23 2pz 4.1596 1.2597 -1.6660 0.2840 0.3868 -0.0858 -0.0355 -0.4041 0.0404 0.8121 85 O23 3d2- 0.0541 -0.0615 0.0184 0.1942 0.0852 0.0021 0.0958 -0.0457 -0.0007 0.0004 86 O23 3d1- 0.0366 0.0129 0.0459 0.0174 -0.0264 -0.0101 0.0279 0.1448 -0.0458 0.0073 87 O23 3d0 -0.0567 -0.0411 -0.0053 -0.0619 -0.0580 0.0275 0.0057 0.0065 -0.0347 -0.0129 88 O23 3d1+ 0.0061 -0.0088 -0.1024 0.0151 -0.0155 -0.0054 0.0180 0.0813 -0.0312 0.0101 89 O23 3d2+ 0.0012 -0.1013 -0.0072 -0.1041 -0.0675 0.0995 0.0865 -0.0201 0.0035 -0.0151 90 N12 1s 0.0449 -0.0163 -0.0085 -0.0076 0.0035 0.0033 -0.0096 0.0092 0.0054 0.0184 91 N12 2px -0.1626 0.1116 0.1382 0.1169 -0.1712 0.2110 -0.1056 -0.0036 0.4681 -0.1576 92 N12 2px 0.2515 0.2098 0.1551 -0.1054 0.0839 -0.1537 0.1234 -0.1674 -0.4505 0.0206 93 N12 2py -0.2743 0.0344 -0.0662 0.1001 -0.0653 -0.1880 0.0398 -0.2131 -0.3906 0.1768 94 N12 2py 0.5772 -0.2013 -0.4611 -0.0679 -0.1689 0.1389 -0.3608 -0.0656 0.2308 -0.1577 95 N12 2pz -0.1249 0.0839 0.1067 0.0856 -0.0143 -0.0105 0.1288 0.2882 -0.0566 -0.4357 96 N12 2pz 0.3420 0.0098 0.0719 0.0740 -0.1100 0.1661 -0.0368 -0.0363 -0.0064 0.5954 97 N3 1s 0.0189 0.0307 -0.0074 0.0138 -0.0046 -0.0001 0.0113 0.0014 0.0015 0.0019 98 N3 2px 0.1101 0.0447 -0.1583 -0.1389 0.3544 -0.3297 0.1977 -0.0519 -0.2679 -0.4335 99 N3 2px -0.2326 -0.2130 0.0098 0.2541 -0.4625 0.2676 -0.2246 0.3127 0.0922 0.3976 100 N3 2pz -0.1102 -0.2258 -0.0100 -0.2722 0.3556 -0.1420 0.0416 -0.0556 -0.0632 -0.1578 101 N3 2pz 0.2958 0.2926 -0.1636 0.4086 -0.3339 0.0771 -0.0510 0.1693 0.2086 0.4460 102 N45 1s -0.0703 -0.0459 0.0132 -0.0082 -0.0090 0.0050 -0.0209 0.0064 -0.0101 -0.0048 103 N45 2px 0.2068 0.1338 -0.1088 0.0215 0.0232 0.0666 0.0867 0.1775 0.6051 -0.4348 104 N45 2px -0.6228 -0.0136 -0.1466 -0.0336 -0.0862 -0.0521 0.1171 -0.0757 -0.5135 0.5640 105 N45 2py 0.4096 0.1763 0.0661 0.0206 0.0625 -0.2094 0.2221 -0.0225 -0.4263 0.2621 106 N45 2py -1.0281 -0.6687 0.5061 -0.2477 -0.1705 0.0081 -0.1874 0.4455 0.3707 -0.2441 107 N45 2pz -0.3058 -0.2106 0.1348 -0.1283 -0.0130 -0.0785 0.0638 0.2790 -0.3055 -0.0507 108 N45 2pz 0.1960 0.0952 0.0604 0.0137 0.0046 -0.0723 -0.0424 -0.0969 0.3827 0.1815 109 N6 1s -0.0356 0.0255 -0.0004 0.0066 0.0009 -0.0015 0.0147 -0.0109 0.0111 -0.0045 110 N6 2px -0.2445 0.1282 0.0682 0.0598 0.0085 -0.0975 0.0882 -0.1825 0.0065 0.2781 111 N6 2px 0.5912 -0.1964 0.1026 -0.0418 0.0556 0.0507 -0.2279 -0.0039 -0.0520 -0.2600 112 N6 2pz -0.1531 0.1054 -0.0844 0.0113 -0.0277 0.0055 0.1394 0.1057 0.2192 -0.3879 113 N6 2pz 0.0961 -0.1066 -0.0629 -0.0671 -0.0648 0.0666 -0.0050 0.0006 -0.2099 0.5684 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2563 1.2602 1.2870 1.2897 1.3092 1.3503 1.3714 1.4445 1.5579 2.0759 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0014 0.0021 -0.0086 0.0038 -0.0037 0.0182 0.0129 -0.0002 0.0214 -0.0560 2 FE1 1s 0.0106 0.0046 -0.0287 -0.0001 -0.0263 0.0746 0.0310 0.0186 0.0173 -0.2033 3 FE1 1s -0.0730 0.0072 0.0099 0.0573 0.0716 -0.0928 0.0412 -0.0993 0.2527 0.1129 4 FE1 1s 0.0605 -0.0418 -0.3011 -0.3565 -0.4248 0.4753 -0.1597 0.5654 -1.5728 0.2904 5 FE1 1s -0.5410 -0.1200 0.4994 -0.3770 0.3968 -4.4492 -2.3030 -2.9381 -0.2862 0.2096 6 FE1 1s 0.1846 -0.0069 0.0413 -0.1060 -0.0931 -0.2536 -0.0961 -0.1222 0.0679 -0.0245 7 FE1 2px -0.0024 0.0007 0.0014 -0.0045 0.0081 -0.0162 0.0350 0.0024 -0.0127 -0.0084 8 FE1 2px -0.0183 0.0051 0.0105 -0.0347 0.0623 -0.1249 0.2687 0.0190 -0.0988 -0.0663 9 FE1 2px 0.0282 0.0036 -0.0172 0.0368 -0.0455 0.1357 -0.2258 -0.0610 0.0975 0.0786 10 FE1 2px -0.2539 0.0210 0.0364 -0.0614 0.0403 -0.8037 0.1478 0.9903 -0.1260 -0.0174 11 FE1 2px -0.0813 -0.3737 0.2765 -0.0971 -0.1296 0.1175 0.2228 -0.0979 -0.0367 0.0041 12 FE1 2pz -0.0032 -0.0015 0.0005 0.0011 0.0006 -0.0110 -0.0031 -0.0114 0.0162 -0.0518 13 FE1 2pz -0.0248 -0.0112 0.0041 0.0088 0.0047 -0.0847 -0.0235 -0.0880 0.1257 -0.4100 14 FE1 2pz 0.0230 -0.0011 0.0023 -0.0254 -0.0103 0.0281 -0.0203 0.0644 -0.1947 0.4889 15 FE1 2pz -0.0746 0.0309 -0.0872 0.2613 0.1481 0.2613 0.3947 -0.2105 1.0528 -0.3608 16 FE1 2pz -0.0483 0.0518 0.1410 0.3860 0.2852 1.0041 0.4239 0.5718 -0.0505 0.0419 17 FE1 3d0 0.0293 0.0443 -0.0011 0.0620 0.0125 0.2333 0.1289 0.1153 0.0801 0.0214 18 FE1 3d0 -0.0756 -0.0996 0.0182 -0.1590 -0.0341 -0.6436 -0.3361 -0.3137 -0.1721 -0.0605 19 FE1 3d0 -0.0863 -0.0165 0.1763 0.4252 0.3240 1.0123 0.2058 0.5275 -0.9101 0.0199 20 FE1 3d1+ -0.1299 -0.0417 -0.0158 -0.0267 0.0821 -0.0276 0.0699 -0.0106 -0.0058 -0.0254 21 FE1 3d1+ 0.3433 0.1093 -0.0393 0.0925 -0.1975 0.2658 -0.4053 -0.1232 0.0852 0.0671 22 FE1 3d1+ -0.4626 -0.2441 0.3174 0.2655 0.0166 0.4571 0.2616 -0.5481 0.0090 -0.1000 23 FE1 3d2+ 0.0137 0.0465 0.0689 0.0880 -0.0891 0.0477 -0.0032 -0.0329 -0.0039 0.0070 24 FE1 3d2+ -0.0545 -0.1319 -0.1113 -0.2507 0.2274 -0.2451 0.1629 0.1863 -0.0326 -0.0141 25 FE1 3d2+ -0.6560 -0.1000 0.4852 0.4818 -0.4396 0.1560 -0.4260 0.2021 0.0622 0.0554 26 FE1 4f0 -0.0032 -0.0014 0.0004 -0.0007 0.0002 -0.0125 -0.0031 -0.0091 0.0072 -0.0052 27 FE1 4f1+ 0.0020 -0.0033 -0.0005 -0.0009 -0.0026 0.0054 -0.0118 0.0000 0.0041 -0.0015 28 FE1 4f2+ -0.0023 0.0001 -0.0003 -0.0012 0.0029 -0.0098 0.0072 0.0096 -0.0030 0.0024 29 FE1 4f3+ -0.0026 -0.0004 -0.0025 0.0002 0.0004 -0.0048 -0.0003 -0.0062 0.0060 -0.0075 30 FE2 1s -0.0021 0.0004 -0.0005 -0.0078 -0.0086 -0.0192 -0.0007 0.0007 0.0240 -0.0462 31 FE2 1s -0.0254 -0.0061 -0.0220 -0.0266 -0.0278 -0.0592 -0.0170 -0.0123 0.0222 -0.1677 32 FE2 1s 0.0925 0.0334 0.0985 0.0120 0.0058 0.0048 0.0751 0.0768 0.2682 0.0929 33 FE2 1s -0.2970 -0.1033 -0.5931 -0.2068 -0.1879 0.0208 -0.4107 -0.3921 -1.6682 0.2262 34 FE2 1s 0.6710 0.2242 -0.0776 0.6640 -0.1295 4.3681 2.2988 2.8916 0.4934 -0.1446 35 FE2 1s -0.2227 -0.0121 -0.1370 0.0443 0.0370 0.2455 0.1430 0.1267 0.0903 -0.0643 36 FE2 2px 0.0001 0.0008 -0.0011 -0.0016 0.0074 -0.0150 0.0343 0.0010 -0.0115 -0.0087 37 FE2 2px 0.0007 0.0066 -0.0082 -0.0121 0.0568 -0.1154 0.2646 0.0075 -0.0895 -0.0684 38 FE2 2px -0.0204 0.0011 0.0142 -0.0032 -0.0453 0.0736 -0.2468 0.0358 0.0888 0.0806 39 FE2 2px 0.2796 0.0731 0.0162 0.1043 -0.0284 0.3922 0.7007 -0.9450 -0.1592 -0.0131 40 FE2 2px 0.0964 -0.0137 -0.2534 0.1551 0.0656 -0.1548 0.0620 0.1203 -0.0122 0.0049 41 FE2 2pz -0.0040 -0.0016 -0.0021 -0.0008 0.0005 -0.0092 -0.0061 -0.0098 -0.0170 0.0446 42 FE2 2pz -0.0311 -0.0126 -0.0166 -0.0063 0.0036 -0.0710 -0.0468 -0.0760 -0.1324 0.3532 43 FE2 2pz 0.0283 0.0155 0.0321 -0.0030 -0.0061 -0.0010 0.0344 0.0502 0.1979 -0.4178 44 FE2 2pz -0.1365 -0.0455 -0.3569 0.1216 0.0085 0.5358 -0.0181 -0.1291 -1.0419 0.1927 45 FE2 2pz -0.2988 0.0089 -0.4854 -0.0161 -0.1716 1.0150 0.5892 0.6038 0.1950 -0.1585 46 FE2 3d0 -0.0171 -0.0186 0.0522 -0.0271 0.0107 -0.2610 -0.0895 -0.1235 0.0668 0.0228 47 FE2 3d0 0.0492 0.0540 -0.1319 0.0833 -0.0221 0.6992 0.2683 0.3351 -0.1320 -0.0713 48 FE2 3d0 0.3920 -0.0259 0.5400 0.0054 0.1904 -0.8743 -0.8281 -0.5837 -0.9941 -0.0255 49 FE2 3d1+ -0.2115 0.3869 0.0586 0.1158 -0.1556 0.0242 -0.1202 -0.0199 0.0046 0.0291 50 FE2 3d1+ 0.4579 -0.6286 -0.1339 -0.1784 0.3134 -0.1116 0.5617 -0.0809 -0.0896 -0.0631 51 FE2 3d1+ -0.4928 -0.0182 0.2670 0.3279 -0.1164 0.5132 0.1662 -0.5348 -0.0422 0.1009 52 FE2 3d2+ -0.0522 0.3117 0.0322 0.0576 -0.1350 -0.0479 -0.0792 0.0270 -0.0028 0.0091 53 FE2 3d2+ 0.0829 -0.5490 -0.0778 -0.0661 0.2993 0.0877 0.3742 -0.1559 -0.0422 -0.0114 54 FE2 3d2+ 0.6454 0.6221 -0.2613 0.0264 -0.4137 0.0623 -0.4840 -0.2696 0.0802 0.0552 55 FE2 4f0 -0.0030 -0.0025 -0.0003 -0.0014 0.0008 -0.0106 -0.0068 -0.0086 -0.0083 0.0058 56 FE2 4f1+ -0.0014 -0.0013 -0.0012 0.0017 -0.0014 0.0056 -0.0115 -0.0011 0.0038 -0.0012 57 FE2 4f2+ -0.0007 -0.0003 0.0002 0.0006 -0.0016 -0.0011 -0.0121 0.0083 0.0033 -0.0022 58 FE2 4f3+ 0.0016 0.0011 0.0009 -0.0013 -0.0015 0.0034 0.0028 0.0057 0.0064 -0.0073 59 H1 1s -0.0374 0.4810 0.0418 0.1943 -0.3422 0.0411 -0.2174 -0.0187 0.3362 0.0614 60 H1 1s 0.0764 -0.9327 0.0307 -0.3303 0.7994 0.2557 -0.3444 -0.0623 1.1989 0.0810 61 H23 1s -0.0341 -0.2223 -0.0658 -0.1433 0.2150 -0.1610 0.4834 0.0070 0.5361 0.1140 62 H23 1s 0.1723 0.7744 0.6533 0.6495 -0.2511 -0.6729 0.8314 -0.0860 1.8917 -0.1644 63 O1 1s 0.0089 -0.0527 -0.0323 -0.0317 0.0272 -0.0007 0.0322 0.0122 -0.2743 -0.4730 64 O1 1s -0.0124 0.2398 0.0617 0.0453 -0.0096 -0.0742 0.1480 0.0071 -0.1955 -0.7158 65 O1 2px 0.0429 -0.3210 -0.0317 -0.0539 0.1219 0.2448 -0.5198 -0.0433 0.6933 0.0140 66 O1 2px -0.0193 0.0525 -0.0761 -0.0966 0.0285 -0.4745 1.1318 0.1152 -1.9595 -0.0637 67 O1 2px 0.0181 0.5254 0.0310 0.1815 -0.2864 -0.0528 -0.0917 0.0171 -0.8102 0.0604 68 O1 2pz 0.0591 -0.0809 0.1957 -0.1492 -0.0663 -0.1123 -0.0848 0.9554 0.0334 -0.0029 69 O1 2pz 0.0848 -0.0564 -0.3875 0.3029 0.1721 0.3694 0.2462 -1.7850 -0.0658 0.0021 70 O1 2pz 0.5976 0.3340 -0.0038 -0.4267 -0.2487 0.8420 0.4259 1.3124 0.1336 -0.0098 71 O1 3d0 0.0042 -0.0548 -0.0006 -0.0222 0.0512 -0.0173 0.0546 0.0013 -0.0260 -0.0888 72 O1 3d1+ 0.0441 -0.0500 -0.0100 0.0040 0.0122 0.0478 0.0361 -0.1209 -0.0077 0.0104 73 O1 3d2+ -0.0023 0.0432 0.0009 0.0206 -0.0384 0.0199 -0.0598 -0.0052 0.0712 -0.0304 74 O23 1s -0.0211 0.0299 -0.0399 -0.0060 -0.0716 0.1105 -0.1975 0.0183 -0.6058 -0.0117 75 O23 1s 0.0163 -0.1571 -0.0268 0.0103 0.0024 0.1501 -0.2604 0.0129 -0.4917 -0.1272 76 O23 2px 0.0783 -0.1993 -0.1038 -0.0686 -0.0278 0.2707 -0.4967 0.0101 -0.4002 -0.0334 77 O23 2px -0.1112 0.2331 0.2282 0.1073 0.1753 -0.5913 1.1275 -0.0351 1.4184 -0.0081 78 O23 2px 0.1018 0.5544 0.1302 0.4288 -0.7197 0.0296 -0.6521 -0.0786 0.9411 -0.0809 79 O23 2py -0.0454 -0.2358 -0.1788 -0.1270 0.0039 0.3194 -0.6050 0.0093 -0.7096 -0.0795 80 O23 2py 0.1274 0.1828 0.3657 0.1906 0.2417 -0.9000 1.8015 -0.0291 2.3885 0.0738 81 O23 2py -0.0322 0.2123 0.0447 -0.0447 0.1721 -0.4076 0.8363 -0.0058 1.2587 -0.3562 82 O23 2pz 0.5118 0.2227 0.0703 0.0321 -0.1187 0.8442 0.3684 -0.0234 0.0300 -0.0021 83 O23 2pz -1.2130 -0.2091 -0.1441 -0.0376 0.2201 -1.5286 -0.7020 0.1908 -0.0632 -0.0101 84 O23 2pz 0.4481 -0.1612 0.0537 0.6774 -0.1887 2.8449 1.5503 1.5376 0.2061 -0.0151 85 O23 3d2- 0.0013 -0.0193 -0.0010 -0.0123 0.0228 -0.0364 0.1080 0.0049 0.0670 -0.3317 86 O23 3d1- 0.1049 -0.0426 0.0140 -0.0152 -0.0048 0.0920 0.0513 -0.0672 -0.0003 -0.0257 87 O23 3d0 0.0066 0.0579 0.0259 0.0389 -0.0403 0.0252 -0.0857 -0.0052 -0.0058 -0.9842 88 O23 3d1+ 0.0352 -0.0354 0.0234 -0.0039 -0.0059 0.0350 0.0192 0.0055 0.0002 -0.0108 89 O23 3d2+ 0.0182 -0.0302 0.0023 0.0006 0.0011 0.0120 -0.0186 0.0034 -0.0667 0.6234 90 N12 1s -0.0005 0.0055 -0.0167 -0.0037 -0.0055 -0.0027 -0.0179 0.0042 -0.0085 0.0011 91 N12 2px -0.2043 -0.4104 0.6087 -0.2055 -0.7907 0.0484 0.2169 -0.1550 0.0461 -0.0339 92 N12 2px 0.4704 0.4053 -0.7837 0.1344 0.8300 0.1797 -0.1402 0.0534 -0.1320 0.0334 93 N12 2py 0.4719 0.1574 -0.4654 -0.2373 -0.1693 -0.1430 -0.0468 0.0239 0.1209 -0.0351 94 N12 2py -0.5673 -0.1023 0.4455 0.3987 0.0273 0.3841 -0.0598 0.2435 -0.2774 0.0010 95 N12 2pz -0.3290 0.0745 0.3936 0.5279 0.7201 0.2716 0.0351 0.1008 -0.0546 -0.0301 96 N12 2pz 0.5421 0.0900 -0.5156 -0.6859 -0.8872 -0.3958 -0.0570 0.1746 0.3238 0.0905 97 N3 1s -0.0003 -0.0092 0.0029 -0.0078 -0.0027 -0.0018 0.0120 -0.0022 -0.0048 -0.0006 98 N3 2px 0.1952 -0.0781 0.2153 0.0094 -0.2568 0.0399 0.0127 -0.0456 -0.0878 0.0178 99 N3 2px -0.1753 0.1597 -0.1805 0.0645 0.1806 -0.1607 -0.2213 0.0308 0.2130 0.0218 100 N3 2pz 0.0752 0.0184 0.0798 0.0444 -0.0576 0.0335 -0.0296 0.0018 -0.0037 0.0013 101 N3 2pz -0.0917 -0.1424 -0.0709 -0.1457 -0.0595 0.0626 0.1787 -0.0996 0.1468 -0.0154 102 N45 1s -0.0060 -0.0025 -0.0041 -0.0099 -0.0058 0.0155 -0.0129 -0.0046 -0.0111 0.0007 103 N45 2px 0.2739 -0.0579 -0.6276 0.6647 -0.2550 -0.2360 0.1083 0.1680 0.0538 -0.0289 104 N45 2px -0.5423 -0.0326 0.7430 -0.6686 0.2723 0.0707 -0.2730 -0.0677 -0.1682 0.0346 105 N45 2py -0.6617 -0.0627 -0.0946 -0.0336 -0.1827 0.1726 0.0700 -0.0099 0.1125 -0.0267 106 N45 2py 0.6974 0.3314 0.0867 -0.0421 0.0129 -0.3027 -0.4238 -0.2923 -0.3063 0.0059 107 N45 2pz -0.6017 -0.3947 -0.6380 0.2111 -0.3583 0.2576 0.1831 0.1457 0.0413 0.0237 108 N45 2pz 0.9433 0.2681 0.7724 -0.1725 0.4293 -0.4000 -0.3084 0.0855 -0.2548 -0.0902 109 N6 1s -0.0024 0.0022 -0.0109 0.0041 0.0018 -0.0053 0.0100 0.0054 -0.0077 -0.0003 110 N6 2px 0.0475 -0.0551 0.0926 0.4421 -0.1122 -0.0888 -0.0567 0.0320 -0.0760 0.0108 111 N6 2px -0.0695 0.2687 -0.0500 -0.3781 -0.0135 0.2812 0.0073 -0.0369 0.2212 0.0179 112 N6 2pz -0.1774 0.3448 -0.2320 -0.4859 0.0441 0.1276 0.0853 0.0270 0.0177 -0.0053 113 N6 2pz 0.2124 -0.1792 0.4662 0.5009 -0.0726 0.0145 -0.1347 -0.1472 -0.1438 0.0164 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.1148 2.1460 2.1993 2.2460 2.3815 2.4023 2.4575 2.5159 2.5766 2.6565 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0479 0.0158 -0.1375 -0.0549 -0.0100 0.1622 0.0892 0.0716 0.0249 -0.0439 2 FE1 1s 0.1747 0.0526 -0.5034 -0.2184 -0.0454 0.6468 0.3458 0.2998 0.1285 -0.1724 3 FE1 1s -0.0931 -0.0091 0.2683 0.1786 0.0543 -0.5141 -0.2513 -0.2920 -0.2275 0.1281 4 FE1 1s -0.1642 -0.1986 0.8661 -0.2705 -0.0842 0.7589 -0.0270 0.4393 0.6046 0.0574 5 FE1 1s -0.2221 -0.7404 4.7005 -0.3098 0.7860 -0.3913 2.3157 -0.0090 -0.1525 -0.1067 6 FE1 1s 0.0039 -0.0788 0.4693 -0.0751 0.0633 0.0225 0.2140 0.0320 0.0780 -0.0056 7 FE1 2px 0.0135 0.0522 0.0139 0.0469 0.0887 0.0348 -0.0285 -0.0735 0.0388 -0.0506 8 FE1 2px 0.1077 0.4148 0.1106 0.3738 0.7116 0.2790 -0.2298 -0.5939 0.3145 -0.4120 9 FE1 2px -0.1297 -0.4988 -0.1221 -0.4504 -0.9309 -0.3511 0.2768 0.7570 -0.3835 0.4515 10 FE1 2px 0.1334 0.5842 -0.0343 0.1446 1.6150 0.2781 -0.2323 -0.4959 -0.0372 0.2349 11 FE1 2px 0.0466 0.2200 0.0130 0.0362 0.3902 0.0848 -0.0738 -0.1724 -0.0265 -0.0009 12 FE1 2pz 0.0321 0.0070 -0.0784 -0.0273 -0.0214 0.0455 -0.0831 0.0144 0.0561 0.0168 13 FE1 2pz 0.2543 0.0558 -0.6237 -0.2178 -0.1719 0.3658 -0.6701 0.1164 0.4536 0.1364 14 FE1 2pz -0.3134 -0.0808 0.8204 0.2633 0.2081 -0.4738 0.7991 -0.1465 -0.5512 -0.1595 15 FE1 2pz 0.3458 0.3576 -2.2027 -0.0184 -0.2337 0.4906 -0.7265 0.0237 -0.0472 0.0178 16 FE1 2pz 0.0234 0.2342 -1.4552 0.1605 -0.2269 0.0927 -0.6944 -0.0367 -0.1285 0.0236 17 FE1 3d0 -0.0072 0.0076 -0.0304 0.0058 -0.0010 0.0034 -0.0104 0.0092 0.0513 0.0048 18 FE1 3d0 0.0218 -0.0391 0.1866 -0.0395 0.0150 0.0087 0.0730 -0.0120 -0.0786 -0.0157 19 FE1 3d0 -0.0878 -0.0684 0.4677 -0.0118 0.0411 -0.1830 0.1632 0.0095 0.0520 -0.0149 20 FE1 3d1+ -0.0485 0.0146 -0.0202 -0.0113 0.0816 0.0052 0.0165 0.0039 -0.0191 0.1052 21 FE1 3d1+ 0.0860 -0.0813 0.0771 0.0617 -0.2929 -0.0125 -0.0543 -0.0639 0.1600 -0.4193 22 FE1 3d1+ -0.0825 -0.0175 0.0410 0.1066 -0.6928 -0.0984 0.1142 0.3221 0.0205 0.0160 23 FE1 3d2+ -0.0554 -0.0643 -0.0075 -0.0564 -0.0073 -0.0099 -0.0181 -0.0224 0.0269 -0.0741 24 FE1 3d2+ 0.1597 0.1647 -0.0015 0.1176 0.0714 0.0241 0.0616 0.0812 -0.1376 0.2998 25 FE1 3d2+ 0.2025 0.3112 0.0538 0.1376 0.2386 0.0867 -0.0558 -0.2515 0.1177 -0.0150 26 FE1 4f0 0.0041 -0.0001 0.0006 -0.0041 0.0029 0.0075 0.0186 0.0005 -0.0083 -0.0065 27 FE1 4f1+ -0.0017 -0.0033 0.0014 0.0056 -0.0128 0.0011 -0.0006 -0.0029 0.0087 -0.0128 28 FE1 4f2+ 0.0114 0.0100 -0.0006 0.0027 0.0140 0.0016 0.0036 -0.0001 -0.0112 0.0294 29 FE1 4f3+ 0.0056 0.0018 -0.0129 -0.0045 0.0011 0.0094 0.0147 0.0015 -0.0094 -0.0058 30 FE2 1s 0.0358 -0.0236 0.1135 -0.0823 -0.0060 0.1770 -0.0654 0.0703 0.0196 0.0343 31 FE2 1s 0.1312 -0.0828 0.4060 -0.3150 -0.0222 0.7017 -0.2542 0.2915 0.1063 0.1382 32 FE2 1s -0.0728 0.0316 -0.1812 0.2169 0.0128 -0.5441 0.1920 -0.2746 -0.2058 -0.1189 33 FE2 1s -0.0562 0.2025 -1.0315 -0.0263 -0.0368 0.6877 0.0566 0.3834 0.5813 0.0073 34 FE2 1s 0.0978 0.7512 -4.6110 0.6471 -0.7356 -0.5654 -2.3505 -0.4113 -0.4542 0.0833 35 FE2 1s 0.0448 0.0756 -0.4751 0.0259 -0.0631 0.0104 -0.2171 -0.0026 0.0503 0.0138 36 FE2 2px 0.0081 -0.0501 -0.0017 0.0437 -0.0872 0.0228 0.0308 -0.0797 0.0392 0.0488 37 FE2 2px 0.0644 -0.3983 -0.0137 0.3488 -0.7007 0.1835 0.2487 -0.6447 0.3181 0.3980 38 FE2 2px -0.0782 0.4793 0.0056 -0.4131 0.9159 -0.2309 -0.3026 0.8287 -0.3895 -0.4390 39 FE2 2px 0.0686 -0.5869 0.0637 0.0291 -1.5890 0.1157 0.2726 -0.6537 -0.0122 -0.1609 40 FE2 2px 0.0266 -0.2117 -0.0110 0.0157 -0.3810 0.0422 0.0852 -0.2056 -0.0213 0.0264 41 FE2 2pz -0.0237 0.0119 -0.0715 0.0412 -0.0186 -0.0399 -0.0846 -0.0197 -0.0642 0.0088 42 FE2 2pz -0.1885 0.0943 -0.5696 0.3294 -0.1497 -0.3215 -0.6831 -0.1596 -0.5202 0.0718 43 FE2 2pz 0.2298 -0.1277 0.7531 -0.4160 0.1799 0.4295 0.8204 0.2040 0.6339 -0.0825 44 FE2 2pz -0.1255 0.3907 -2.1582 0.5049 -0.2209 -0.5613 -0.8108 -0.1621 -0.0647 0.0441 45 FE2 2pz 0.0931 0.2306 -1.4428 0.1416 -0.2102 -0.1329 -0.7151 -0.0748 0.0390 0.0415 46 FE2 3d0 -0.0077 -0.0066 0.0263 -0.0007 -0.0014 0.0059 0.0056 0.0130 0.0536 0.0019 47 FE2 3d0 0.0312 0.0365 -0.1843 0.0042 -0.0101 -0.0042 -0.0674 -0.0312 -0.0942 0.0049 48 FE2 3d0 0.0050 0.0502 -0.4282 0.0786 -0.0564 -0.1543 -0.1732 0.0164 0.0417 0.0206 49 FE2 3d1+ 0.0526 0.0150 -0.0168 0.0210 0.0866 -0.0021 0.0157 0.0063 0.0186 0.1104 50 FE2 3d1+ -0.0996 -0.0849 0.0488 -0.0920 -0.3067 -0.0028 -0.0449 0.0167 -0.1523 -0.3860 51 FE2 3d1+ 0.0771 -0.0217 0.0112 -0.1662 -0.6465 0.0198 0.1316 -0.3832 -0.0121 0.0550 52 FE2 3d2+ -0.0454 0.0710 -0.0100 -0.0596 0.0191 -0.0115 0.0167 -0.0178 0.0266 0.0761 53 FE2 3d2+ 0.1351 -0.1815 0.0312 0.1202 -0.0996 0.0242 -0.0520 0.0551 -0.1317 -0.2739 54 FE2 3d2+ 0.1757 -0.3274 0.0100 0.1322 -0.2196 0.0692 0.0692 -0.2674 0.1221 0.0219 55 FE2 4f0 -0.0043 0.0007 0.0002 0.0046 0.0028 -0.0097 0.0148 0.0002 0.0088 -0.0040 56 FE2 4f1+ -0.0013 0.0042 -0.0006 0.0066 0.0127 0.0018 -0.0008 -0.0010 0.0069 0.0098 57 FE2 4f2+ -0.0102 0.0118 -0.0018 -0.0025 0.0148 -0.0012 0.0021 0.0035 0.0095 0.0247 58 FE2 4f3+ 0.0048 -0.0031 0.0130 -0.0079 -0.0016 0.0123 -0.0105 0.0014 -0.0088 0.0035 59 H1 1s 0.0565 0.0031 0.0103 0.0954 -0.0025 0.1819 0.0130 0.0497 0.0796 -0.0695 60 H1 1s 0.2759 -0.0017 0.0458 0.1804 0.0366 -0.1320 -0.0045 -0.6678 0.0461 0.0443 61 H23 1s -0.0403 0.0012 -0.0336 -0.1803 -0.0138 0.5428 0.0720 -0.0985 -1.0363 -0.0054 62 H23 1s -0.2635 0.0087 0.0312 0.0783 0.0215 -0.8070 -0.0659 0.3897 0.2249 -0.0112 63 O1 1s -0.4940 0.0221 -0.0371 -0.1208 -0.0513 0.4317 0.0296 0.7907 -0.1093 -0.1024 64 O1 1s -0.7142 0.0250 -0.0821 -0.3610 -0.0940 0.6696 0.0442 1.6916 -0.2273 -0.1706 65 O1 2px 0.0216 0.0072 0.0212 0.1457 0.0047 0.1239 0.0103 -0.1787 0.0296 -0.0245 66 O1 2px -0.1912 -0.0122 -0.0469 -0.2846 -0.0145 -0.4226 -0.0339 0.3335 -0.1345 0.0971 67 O1 2px -0.2654 -0.0013 -0.0456 -0.1535 -0.0470 0.1475 0.0038 0.8328 -0.0031 -0.0568 68 O1 2pz 0.0009 -0.0022 -0.0224 0.0014 0.0513 0.0086 -0.0927 0.0056 -0.0064 0.1841 69 O1 2pz -0.0063 -0.1341 -0.0519 -0.0011 -0.4872 -0.0369 0.1706 -0.0399 0.0135 -0.5890 70 O1 2pz -0.0288 -0.4568 -0.3957 0.0232 -0.6898 -0.0517 -0.0531 -0.0555 -0.0108 0.0626 71 O1 3d0 0.2355 -0.0296 -0.0425 -0.6003 0.0522 -0.3414 -0.0124 -0.1357 0.0047 -0.0610 72 O1 3d1+ -0.0037 0.1669 0.3582 -0.0395 0.2828 0.0397 -0.2452 0.0390 -0.0203 0.8679 73 O1 3d2+ 0.1647 -0.0176 -0.0169 -0.3193 0.0433 -0.2896 -0.0141 -0.4293 -0.0221 0.0494 74 O23 1s 0.9240 -0.0609 -0.0508 -0.5418 -0.0004 1.2398 0.1345 -0.4325 -0.6785 -0.0107 75 O23 1s 1.5380 -0.0940 -0.0796 -0.8581 0.0032 2.4009 0.2406 -1.0632 -0.9071 -0.0049 76 O23 2px -0.0424 0.0043 -0.0015 -0.0119 0.0091 -0.0214 -0.0082 -0.1670 0.2122 0.0112 77 O23 2px 0.1103 -0.0075 -0.0011 0.0009 -0.0296 0.2636 0.0430 0.4580 -0.7251 -0.0341 78 O23 2px 0.0773 -0.0188 0.0358 0.0234 0.0176 -0.6056 -0.0518 0.4856 0.2397 -0.0382 79 O23 2py 0.0314 0.0013 0.0221 0.1548 -0.0027 -0.0690 -0.0183 -0.0572 0.3623 0.0083 80 O23 2py -0.0337 -0.0055 -0.0735 -0.5201 0.0059 0.5808 0.0909 -0.0070 -1.2864 -0.0147 81 O23 2py -0.2050 0.0131 0.0215 0.0305 0.0278 -0.7819 -0.0633 0.2418 0.0821 -0.0007 82 O23 2pz -0.0009 -0.0230 0.0392 -0.0125 -0.1183 0.0141 -0.2474 -0.0098 -0.0079 -0.1011 83 O23 2pz 0.0275 0.2604 -0.3654 0.0723 0.6158 -0.0197 0.4403 0.0342 0.0052 0.4326 84 O23 2pz 0.0061 0.6440 -0.6668 0.0819 0.4617 -0.0145 -0.5467 -0.0374 -0.0380 -0.0589 85 O23 3d2- 0.6070 -0.0308 0.0984 0.4914 -0.0099 -0.6841 -0.0650 0.5126 0.4982 -0.0147 86 O23 3d1- 0.0119 -0.2379 -0.8685 0.1423 0.7360 -0.0382 0.6755 0.0355 0.0092 0.4773 87 O23 3d0 0.2312 -0.0115 0.1011 0.3409 0.0009 -0.0671 0.0346 -0.1849 -0.8852 -0.0013 88 O23 3d1+ 0.0819 1.2259 -0.2189 -0.0194 -0.4545 -0.0661 0.4800 -0.0110 0.0092 0.1800 89 O23 3d2+ 0.9493 -0.0529 0.0314 0.2142 -0.0341 0.2346 0.0210 0.2994 -0.3071 -0.0151 90 N12 1s -0.0005 -0.0012 -0.0013 -0.0009 -0.0021 0.0064 -0.0060 0.0023 0.0089 -0.0012 91 N12 2px 0.0118 0.0001 -0.0486 0.0160 -0.0259 0.0401 -0.0336 -0.0178 0.0362 -0.0185 92 N12 2px -0.0985 -0.1313 -0.0941 -0.1844 -0.0667 -0.0424 -0.0305 0.1741 -0.0190 -0.0790 93 N12 2py 0.0250 0.0168 -0.0927 -0.0112 0.0313 0.0577 -0.0696 -0.0121 0.0556 -0.0260 94 N12 2py 0.0818 0.1207 -0.0867 0.0722 -0.0382 0.1079 -0.0428 -0.0436 0.0737 -0.0052 95 N12 2pz 0.0081 0.0110 -0.0524 0.0100 0.0097 0.0565 -0.0579 -0.0060 0.0456 -0.0209 96 N12 2pz -0.0079 -0.0312 -0.0398 -0.0314 0.1237 -0.0372 -0.0476 -0.0875 0.0419 0.0071 97 N3 1s 0.0014 0.0012 -0.0028 -0.0022 -0.0017 0.0029 -0.0032 0.0031 0.0032 0.0035 98 N3 2px -0.0209 -0.0057 0.0648 0.0310 0.0469 -0.0095 0.0133 -0.0484 -0.0001 -0.0476 99 N3 2px 0.0205 0.0087 0.0735 -0.0006 -0.0231 -0.0559 0.0185 -0.0165 0.0005 -0.0369 100 N3 2pz 0.0158 -0.0023 -0.0323 -0.0312 -0.0264 0.0091 -0.0113 0.0252 0.0026 0.0272 101 N3 2pz -0.0297 0.0360 0.0066 0.0847 -0.1407 -0.0334 0.0041 0.0728 0.0229 0.0043 102 N45 1s 0.0001 0.0006 0.0018 -0.0013 0.0018 0.0073 0.0071 0.0031 0.0103 0.0020 103 N45 2px 0.0056 0.0018 0.0502 0.0072 0.0244 0.0387 0.0358 -0.0128 0.0386 0.0211 104 N45 2px -0.0797 0.1264 0.0392 -0.2017 0.0630 -0.0295 0.0272 0.1925 -0.0145 0.0649 105 N45 2py 0.0136 -0.0174 0.0850 -0.0315 -0.0308 0.0488 0.0722 -0.0112 0.0615 0.0294 106 N45 2py 0.0762 -0.1355 0.1167 0.0508 0.0224 0.1291 0.0628 -0.0223 0.0836 0.0066 107 N45 2pz -0.0035 0.0124 -0.0542 0.0031 0.0174 -0.0502 -0.0632 0.0035 -0.0508 -0.0227 108 N45 2pz 0.0164 -0.0442 -0.0116 0.0397 0.0906 0.0589 -0.0285 0.1026 -0.0406 -0.0147 109 N6 1s 0.0003 -0.0012 0.0008 -0.0013 0.0002 0.0025 0.0027 0.0025 0.0030 -0.0027 110 N6 2px -0.0143 0.0108 -0.0529 0.0383 -0.0393 -0.0152 -0.0150 -0.0477 -0.0048 0.0404 111 N6 2px 0.0184 -0.0079 -0.0664 0.0186 0.0337 -0.0589 -0.0268 -0.0214 -0.0053 0.0339 112 N6 2pz -0.0123 0.0031 -0.0259 0.0370 -0.0284 -0.0100 -0.0122 -0.0314 -0.0036 0.0294 113 N6 2pz 0.0352 0.0217 -0.0028 -0.1004 -0.1289 0.0207 0.0177 -0.0815 -0.0205 0.0038 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.6867 2.8074 3.0086 3.2961 3.4722 5.1095 5.1285 5.1369 5.1418 5.1685 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0547 -0.3077 0.0962 0.4987 -0.3289 -0.0188 0.0017 0.0021 -0.0168 -0.0025 2 FE1 1s 0.2035 -1.2842 0.4152 2.2447 -1.5228 -0.0928 0.0084 0.0100 -0.0826 -0.0132 3 FE1 1s -0.0934 1.2053 -0.4313 -2.6015 1.8972 0.1252 -0.0122 -0.0125 0.1099 0.0204 4 FE1 1s -0.2891 -0.6591 0.3547 3.6841 -2.3414 -0.2838 0.0192 0.0177 -0.1809 -0.0427 5 FE1 1s 0.1255 0.2306 -0.0704 -1.7516 0.3766 -0.1824 -0.0211 0.0792 -0.3760 -0.0102 6 FE1 1s -0.0368 -0.0208 0.0042 0.1722 0.0106 -0.0276 -0.0013 0.0082 -0.0490 -0.0031 7 FE1 2px 0.0275 0.0049 0.0196 0.0012 0.0002 0.0000 -0.0003 -0.0012 -0.0004 -0.0002 8 FE1 2px 0.2232 0.0404 0.1626 0.0100 0.0020 0.0001 -0.0022 -0.0109 -0.0028 -0.0017 9 FE1 2px -0.2721 -0.0306 -0.1344 -0.0160 0.0036 0.0002 0.0042 0.0188 0.0023 0.0179 10 FE1 2px -0.1651 -0.2096 -0.6490 0.0450 -0.0611 -0.0027 -0.0297 -0.0324 0.0142 -0.2535 11 FE1 2px -0.0856 -0.0456 -0.0995 0.0148 -0.0165 -0.0023 -0.0032 -0.0098 -0.0065 -0.0026 12 FE1 2pz -0.0384 0.0409 -0.0088 -0.0088 0.0069 0.0007 0.0000 -0.0001 0.0016 0.0005 13 FE1 2pz -0.3118 0.3352 -0.0730 -0.0727 0.0575 0.0061 0.0005 -0.0015 0.0134 0.0037 14 FE1 2pz 0.3734 -0.4026 0.1007 0.2117 -0.2000 -0.0178 -0.0008 0.0036 -0.0292 -0.0070 15 FE1 2pz 0.1196 0.0432 -0.1256 -2.5047 1.2071 0.2079 -0.0067 -0.0258 0.2449 0.0497 16 FE1 2pz 0.0686 -0.0043 -0.0055 0.0219 0.0308 0.0618 0.0043 -0.0257 0.1407 0.0060 17 FE1 3d0 -0.0278 -0.0285 0.0001 -0.0787 0.0377 0.0155 -0.0015 -0.0022 0.0124 0.0005 18 FE1 3d0 0.0353 0.1109 -0.0108 0.3815 -0.0471 -0.0554 -0.0014 0.0089 -0.0510 -0.0053 19 FE1 3d0 -0.0305 -0.2883 0.1020 1.1273 -0.4343 -0.0276 0.0028 0.0080 -0.0945 -0.0198 20 FE1 3d1+ -0.0091 -0.0270 -0.1013 0.0031 -0.0068 0.0000 -0.0049 -0.0035 0.0004 -0.0163 21 FE1 3d1+ 0.1600 0.1358 0.4791 -0.0141 0.0340 0.0001 0.0139 0.0072 -0.0092 0.0900 22 FE1 3d1+ 0.0973 0.0851 0.2048 -0.0124 0.0232 0.0042 0.0210 0.0123 0.0012 0.0936 23 FE1 3d2+ 0.0259 0.0113 0.0282 -0.0018 0.0018 0.0004 -0.0004 0.0018 -0.0020 0.0110 24 FE1 3d2+ -0.1488 -0.0688 -0.1952 0.0069 -0.0129 0.0001 0.0001 -0.0049 0.0056 -0.0557 25 FE1 3d2+ 0.0995 -0.0505 -0.2374 0.0120 -0.0214 -0.0018 0.0087 -0.0073 -0.0062 -0.0350 26 FE1 4f0 0.0103 -0.0088 -0.0018 0.0171 0.0773 -0.1436 0.0412 -0.1143 0.7645 0.0389 27 FE1 4f1+ 0.0100 0.0082 0.0352 -0.0004 0.0034 -0.0035 -0.8732 0.1073 0.0616 -0.3812 28 FE1 4f2+ -0.0136 -0.0127 -0.0511 0.0013 -0.0058 0.0025 -0.4277 0.2498 -0.0268 0.7815 29 FE1 4f3+ 0.0107 -0.0088 -0.0015 -0.0319 0.0693 0.1713 0.0241 0.0303 -0.5825 -0.0747 30 FE2 1s 0.0623 -0.3007 0.0930 -0.4915 -0.3475 0.0097 0.0015 -0.0023 0.0250 0.0016 31 FE2 1s 0.2350 -1.2542 0.4008 -2.2117 -1.6085 0.0480 0.0073 -0.0112 0.1233 0.0078 32 FE2 1s -0.1224 1.1724 -0.4148 2.5557 1.9981 -0.0651 -0.0101 0.0145 -0.1672 -0.0101 33 FE2 1s -0.2640 -0.6183 0.3310 -3.6092 -2.4769 0.0781 0.0144 -0.0284 0.3407 0.0267 34 FE2 1s 0.0732 0.3878 -0.1246 1.7441 0.4006 0.2389 0.0163 -0.0771 0.3376 0.0084 35 FE2 1s -0.0332 -0.0084 0.0015 -0.1715 0.0027 0.0324 0.0011 -0.0079 0.0457 0.0034 36 FE2 2px 0.0380 0.0061 0.0204 -0.0005 0.0006 0.0001 0.0014 -0.0002 -0.0002 0.0030 37 FE2 2px 0.3094 0.0503 0.1690 -0.0040 0.0049 0.0006 0.0127 -0.0013 -0.0021 0.0246 38 FE2 2px -0.3693 -0.0412 -0.1392 0.0074 -0.0002 -0.0009 -0.0189 -0.0008 0.0025 -0.0349 39 FE2 2px -0.1763 -0.2155 -0.6595 -0.0348 -0.0563 0.0039 0.0189 0.0267 0.0015 0.1419 40 FE2 2px -0.0724 -0.0437 -0.0992 -0.0058 -0.0113 0.0034 0.0091 -0.0068 0.0030 -0.0048 41 FE2 2pz 0.0428 -0.0405 0.0086 -0.0083 -0.0065 0.0011 0.0000 -0.0003 0.0012 0.0000 42 FE2 2pz 0.3482 -0.3330 0.0710 -0.0688 -0.0554 0.0100 0.0003 -0.0028 0.0115 0.0000 43 FE2 2pz -0.4170 0.3968 -0.0975 0.2016 0.2051 -0.0213 -0.0016 0.0068 -0.0313 -0.0004 44 FE2 2pz -0.0768 0.0099 0.0987 -2.4511 -1.2950 0.1628 0.0097 -0.0344 0.2975 0.0241 45 FE2 2pz -0.0673 0.0439 -0.0054 0.0273 -0.0368 0.0976 0.0048 -0.0231 0.1182 0.0071 46 FE2 3d0 -0.0276 -0.0320 0.0010 0.0759 0.0410 -0.0057 -0.0008 0.0039 -0.0196 -0.0011 47 FE2 3d0 0.0373 0.1229 -0.0166 -0.3747 -0.0610 0.0235 0.0028 -0.0102 0.0715 0.0058 48 FE2 3d0 0.0164 -0.3043 0.1015 -1.1422 -0.4567 0.0875 0.0033 -0.0057 0.0685 0.0083 49 FE2 3d1+ 0.0313 0.0314 0.1108 0.0029 0.0073 -0.0005 -0.0037 -0.0040 -0.0006 -0.0052 50 FE2 3d1+ -0.2319 -0.1455 -0.4958 -0.0109 -0.0348 -0.0001 0.0002 0.0109 0.0027 0.0138 51 FE2 3d1+ -0.0878 -0.0807 -0.2055 -0.0026 -0.0259 0.0031 0.0140 0.0107 0.0014 0.0590 52 FE2 3d2+ 0.0424 0.0136 0.0347 0.0009 0.0022 0.0008 0.0000 0.0016 0.0004 -0.0047 53 FE2 3d2+ -0.2033 -0.0733 -0.2055 -0.0031 -0.0151 -0.0003 -0.0033 -0.0021 0.0003 0.0109 54 FE2 3d2+ 0.1150 -0.0548 -0.2375 -0.0174 -0.0131 0.0030 0.0025 -0.0037 -0.0037 0.0415 55 FE2 4f0 -0.0108 0.0077 0.0020 0.0209 -0.0750 0.7204 0.0024 -0.0737 0.1981 0.0117 56 FE2 4f1+ 0.0116 0.0080 0.0345 0.0011 0.0045 0.0275 0.2258 0.8421 0.1005 0.0748 57 FE2 4f2+ 0.0176 0.0124 0.0501 0.0007 0.0051 -0.0138 -0.0328 -0.4435 -0.0822 0.4763 58 FE2 4f3+ 0.0111 -0.0082 -0.0012 0.0306 0.0684 0.6537 -0.0129 0.0045 0.0898 0.0181 59 H1 1s 0.7764 0.2961 -0.4404 0.0067 -0.1430 -0.0034 0.0045 -0.0057 -0.0001 0.0045 60 H1 1s -0.2667 -0.0614 -0.1471 -0.0012 0.3588 0.0217 0.0226 -0.0354 -0.0265 0.0274 61 H23 1s -0.2034 0.5360 0.2986 0.0092 -0.1811 -0.0065 -0.0049 0.0049 0.0052 -0.0038 62 H23 1s 0.0357 0.1357 0.0039 -0.0150 0.7756 0.0459 -0.0297 0.0419 -0.0280 -0.0167 63 O1 1s 0.6810 0.0329 1.4119 -0.0319 1.0647 0.0074 -0.0058 0.0163 -0.0170 0.0770 64 O1 1s 1.0112 0.2515 2.4284 -0.0614 2.1014 0.0124 -0.0172 0.0380 -0.0291 0.1391 65 O1 2px 0.3048 -0.0329 0.0884 -0.0029 0.1805 0.0023 0.0088 -0.0110 -0.0081 0.0242 66 O1 2px -1.1115 -0.2259 -0.2414 0.0164 -0.9867 -0.0142 -0.0238 0.0290 0.0353 -0.0928 67 O1 2px 0.3494 -0.0646 0.4148 -0.0054 -0.4012 -0.0268 -0.0136 0.0284 0.0275 0.0009 68 O1 2pz 0.0175 0.0015 0.0024 0.0605 0.0019 -0.0008 0.0099 0.0001 0.0039 -0.0383 69 O1 2pz -0.0518 -0.0025 -0.0099 -0.5176 -0.0113 0.0217 -0.0128 0.0086 0.0159 0.1540 70 O1 2pz -0.0021 0.0155 -0.0054 0.8146 0.0125 0.0016 0.0115 -0.0042 0.0130 -0.0008 71 O1 3d0 0.6382 0.2530 -0.0377 0.0056 -0.1726 -0.0018 -0.0019 0.0050 0.0014 0.0057 72 O1 3d1+ 0.0787 0.0037 0.0099 0.2496 0.0056 -0.0097 -0.0029 -0.0075 -0.0086 -0.0598 73 O1 3d2+ -0.4778 -0.3316 0.5863 -0.0077 0.2673 0.0032 -0.0007 0.0023 -0.0044 0.0130 74 O23 1s 0.3157 -1.1366 -1.3673 -0.0404 1.7422 0.0141 -0.0139 -0.0139 -0.0164 -0.0601 75 O23 1s 0.4919 -1.6560 -2.5588 -0.0764 3.5327 0.0235 -0.0233 -0.0332 -0.0347 -0.1037 76 O23 2px -0.0355 0.0548 -0.0641 0.0042 -0.1775 -0.0023 -0.0037 0.0106 0.0039 0.0083 77 O23 2px 0.0740 0.0777 0.1278 -0.0190 0.9888 0.0147 -0.0008 -0.0158 -0.0187 -0.0167 78 O23 2px 0.2963 0.3624 0.1135 -0.0170 0.4814 0.0265 -0.0110 0.0332 -0.0211 0.0341 79 O23 2py -0.0300 0.1738 0.1455 0.0047 -0.2873 -0.0047 0.0175 -0.0193 0.0006 0.0175 80 O23 2py -0.0544 -0.1530 -0.6940 -0.0238 1.6341 0.0265 -0.0550 0.0478 -0.0156 -0.0683 81 O23 2py -0.1180 0.4765 0.1121 -0.0033 0.7892 0.0462 -0.0169 0.0224 -0.0277 -0.0068 82 O23 2pz -0.0081 -0.0017 -0.0021 0.1083 0.0031 -0.0016 -0.0054 -0.0069 -0.0004 0.0343 83 O23 2pz 0.0387 0.0108 0.0056 -0.9771 -0.0205 0.0412 0.0016 0.0000 0.0578 -0.1339 84 O23 2pz -0.0578 0.0381 -0.0129 1.7045 0.0067 -0.0032 0.0004 -0.0242 0.0166 -0.0210 85 O23 3d2- 0.2046 -0.5561 -0.1568 -0.0107 0.3691 0.0050 0.0014 -0.0056 -0.0054 -0.0035 86 O23 3d1- 0.0383 0.0118 0.0060 -0.3749 -0.0079 0.0160 -0.0100 -0.0089 0.0235 -0.0468 87 O23 3d0 -0.1168 0.2691 0.0125 0.0087 -0.3036 -0.0036 0.0027 -0.0054 0.0034 -0.0072 88 O23 3d1+ 0.0166 0.0054 0.0014 -0.2218 -0.0045 0.0095 0.0059 0.0031 0.0138 -0.0201 89 O23 3d2+ -0.0547 0.4760 0.5487 0.0030 -0.1803 -0.0031 0.0071 -0.0065 0.0002 0.0144 90 N12 1s -0.0030 -0.0013 0.0067 -0.0098 0.0055 0.0437 -0.0049 0.0031 0.0492 0.0166 91 N12 2px -0.0034 0.0031 0.0050 -0.0067 -0.0042 0.0041 -0.0011 0.0013 0.0048 0.0083 92 N12 2px -0.0091 -0.0342 0.2227 0.1300 -0.0545 -0.0038 -0.0016 0.0008 -0.0036 0.0140 93 N12 2py -0.0087 0.0103 0.0276 -0.0104 -0.0063 0.0066 0.0027 -0.0007 0.0090 0.0051 94 N12 2py 0.0410 -0.1665 -0.0381 0.2363 -0.1299 -0.0041 0.0003 -0.0010 -0.0082 -0.0227 95 N12 2pz -0.0039 -0.0103 0.0263 0.0061 -0.0163 0.0047 -0.0015 0.0012 0.0057 0.0042 96 N12 2pz -0.0648 0.0522 -0.0750 0.1745 -0.1317 -0.0155 0.0024 -0.0080 0.0109 -0.0277 97 N3 1s -0.0037 -0.0023 -0.0063 -0.0069 0.0031 0.0288 0.0010 -0.0303 0.0474 -0.0416 98 N3 2px 0.0268 0.0052 0.0265 0.0048 0.0065 -0.0029 0.0017 0.0027 -0.0058 0.0079 99 N3 2px 0.0216 0.0979 0.0046 -0.1353 0.0735 0.0021 -0.0032 -0.0033 0.0060 -0.0134 100 N3 2pz -0.0137 -0.0123 -0.0183 -0.0010 -0.0066 0.0045 0.0017 -0.0056 0.0067 -0.0080 101 N3 2pz -0.0141 0.0612 0.0651 0.0876 -0.0593 -0.0072 0.0010 0.0059 0.0035 0.0312 102 N45 1s -0.0028 -0.0026 0.0070 0.0072 0.0045 -0.0212 -0.0165 0.0063 -0.0608 -0.0335 103 N45 2px -0.0012 0.0040 0.0061 0.0072 -0.0045 -0.0026 -0.0013 0.0026 -0.0052 -0.0065 104 N45 2px 0.0068 -0.0393 0.2262 -0.1362 -0.0593 0.0010 0.0038 -0.0015 0.0044 -0.0006 105 N45 2py -0.0054 0.0110 0.0285 0.0109 -0.0073 -0.0053 -0.0021 -0.0010 -0.0103 -0.0024 106 N45 2py 0.0555 -0.1794 -0.0349 -0.2475 -0.1304 0.0078 0.0028 0.0065 0.0073 0.0205 107 N45 2pz 0.0004 0.0100 -0.0262 0.0087 0.0165 0.0022 0.0017 -0.0035 0.0062 0.0031 108 N45 2pz 0.0675 -0.0569 0.0717 0.1489 0.1436 0.0154 -0.0040 0.0011 -0.0067 -0.0213 109 N6 1s -0.0041 -0.0028 -0.0063 0.0044 0.0020 -0.0198 0.0098 0.0048 -0.0372 0.0179 110 N6 2px 0.0352 0.0062 0.0274 -0.0055 0.0060 0.0037 -0.0015 -0.0023 0.0062 -0.0033 111 N6 2px 0.0238 0.1020 0.0046 0.1358 0.0767 -0.0038 0.0020 0.0039 -0.0053 0.0148 112 N6 2pz 0.0225 0.0143 0.0203 0.0036 0.0100 0.0018 -0.0011 0.0014 0.0041 -0.0019 113 N6 2pz 0.0142 -0.0630 -0.0667 0.0758 0.0610 0.0071 0.0040 -0.0015 -0.0055 0.0191 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.1704 5.2310 5.2444 5.4079 5.4902 5.5625 5.6121 40.3462 40.3567 40.3870 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0173 0.0066 0.0430 -0.0120 0.0152 0.0087 0.0013 -0.0003 -0.0008 -0.0006 2 FE1 1s 0.0905 0.0336 0.2192 -0.0718 0.0769 0.0497 0.0083 0.0012 0.0136 0.0004 3 FE1 1s -0.1405 -0.0486 -0.3220 0.1418 -0.1085 -0.0909 -0.0174 -0.0031 -0.0320 -0.0011 4 FE1 1s 0.2570 0.0666 0.4632 -0.4706 0.3209 0.3211 0.0690 0.0161 0.1527 -0.0007 5 FE1 1s -0.2094 0.0003 0.0501 0.6192 -0.9914 -0.6603 -0.1327 0.0795 0.7538 0.0068 6 FE1 1s -0.0131 -0.0013 -0.0054 0.0151 -0.0300 -0.0186 -0.0035 0.0093 0.0868 -0.0002 7 FE1 2px 0.0001 0.0030 -0.0004 -0.0012 0.0008 -0.0016 -0.0025 0.4585 -0.0443 1.1543 8 FE1 2px 0.0000 0.0287 -0.0046 -0.0115 0.0074 -0.0155 -0.0238 0.2913 -0.0281 0.7391 9 FE1 2px 0.0012 -0.0347 0.0057 0.0152 -0.0092 0.0181 0.0410 -0.1480 0.0142 -0.3927 10 FE1 2px -0.0044 -0.1032 0.0222 0.0278 -0.0409 0.1235 -0.2725 -0.0325 0.0045 0.2667 11 FE1 2px -0.0001 -0.0108 0.0107 0.0885 -0.0705 0.1899 -0.0516 -0.0124 0.0016 0.0704 12 FE1 2pz 0.0012 0.0002 0.0005 0.0095 -0.0022 -0.0055 -0.0013 -0.0630 -0.6294 -0.0375 13 FE1 2pz 0.0105 0.0013 0.0046 0.0901 -0.0205 -0.0522 -0.0128 -0.0402 -0.4016 -0.0241 14 FE1 2pz -0.0040 0.0023 0.0206 -0.1708 0.0401 0.0986 0.0241 0.0215 0.2151 0.0130 15 FE1 2pz -0.1673 -0.0300 -0.2538 0.6959 -0.4028 -0.4825 -0.1042 -0.0372 -0.3566 -0.0063 16 FE1 2pz 0.0450 -0.0002 -0.0164 -0.1558 0.2030 0.1520 0.0314 -0.0265 -0.2500 -0.0006 17 FE1 3d0 0.0054 -0.0020 -0.0120 0.0149 -0.0132 -0.0114 -0.0023 -0.0002 -0.0022 -0.0001 18 FE1 3d0 -0.0140 0.0017 0.0235 -0.0483 0.0750 0.0498 0.0084 0.0029 0.0271 0.0000 19 FE1 3d0 0.0551 0.0153 0.1237 -0.2675 0.2947 0.2272 0.0450 0.0083 0.0816 0.0028 20 FE1 3d1+ -0.0007 -0.0142 0.0016 -0.0042 0.0021 -0.0049 -0.0082 -0.0034 0.0003 0.0001 21 FE1 3d1+ -0.0005 0.0954 -0.0134 0.0373 -0.0203 0.0513 0.0602 0.0270 -0.0028 0.0034 22 FE1 3d1+ 0.0045 0.0291 -0.0250 -0.2335 0.1698 -0.4534 0.0377 0.0208 -0.0028 -0.1054 23 FE1 3d2+ 0.0017 0.0086 -0.0005 0.0020 -0.0011 0.0018 0.0079 0.0007 -0.0001 0.0008 24 FE1 3d2+ -0.0004 -0.0559 0.0075 -0.0228 0.0126 -0.0283 -0.0524 -0.0092 0.0009 -0.0060 25 FE1 3d2+ 0.0009 0.0129 0.0092 0.1382 -0.0863 0.1918 0.2505 0.0009 0.0001 0.0624 26 FE1 4f0 0.4864 0.0723 0.3487 -0.0475 -0.0912 -0.0071 0.0038 -0.0002 -0.0019 0.0000 27 FE1 4f1+ 0.0351 -0.2686 0.0508 0.0109 -0.0073 0.0100 -0.0156 -0.0017 0.0002 0.0003 28 FE1 4f2+ 0.0564 0.3661 -0.0495 -0.0322 0.0149 -0.0242 -0.0018 0.0013 -0.0001 -0.0002 29 FE1 4f3+ 0.6911 0.0599 0.3590 -0.0941 -0.0136 0.0216 0.0059 0.0000 0.0001 -0.0001 30 FE2 1s 0.0042 0.0075 0.0466 0.0057 -0.0144 -0.0089 -0.0020 -0.0001 0.0017 0.0000 31 FE2 1s 0.0198 0.0383 0.2391 0.0225 -0.0843 -0.0468 -0.0097 -0.0028 -0.0234 0.0007 32 FE2 1s -0.0236 -0.0561 -0.3554 -0.0101 0.1599 0.0720 0.0121 0.0054 0.0481 -0.0011 33 FE2 1s -0.0104 0.0871 0.5483 0.0202 -0.5668 -0.2302 -0.0319 -0.0150 -0.1392 -0.0017 34 FE2 1s 0.1913 -0.0122 -0.1239 -0.5556 1.0272 0.6464 0.1275 -0.0833 -0.7863 -0.0018 35 FE2 1s 0.0092 -0.0015 -0.0135 -0.0195 0.0259 0.0198 0.0048 -0.0083 -0.0789 -0.0010 36 FE2 2px 0.0000 0.0006 -0.0002 -0.0007 0.0003 -0.0005 -0.0031 1.1479 -0.1248 -0.4611 37 FE2 2px 0.0002 0.0113 -0.0027 -0.0068 0.0029 -0.0041 -0.0303 0.7340 -0.0798 -0.2971 38 FE2 2px -0.0007 -0.0183 0.0050 0.0132 -0.0069 0.0124 0.0446 -0.3854 0.0419 0.1629 39 FE2 2px 0.0090 -0.2318 0.0282 -0.1428 0.0974 -0.2487 -0.0627 0.1700 -0.0190 -0.2074 40 FE2 2px -0.0003 -0.0110 -0.0029 -0.0611 0.0537 -0.1551 0.1456 0.0422 -0.0048 -0.0575 41 FE2 2pz 0.0000 0.0005 0.0010 -0.0033 -0.0106 -0.0024 0.0001 -0.1165 -1.0643 0.0281 42 FE2 2pz 0.0036 0.0033 0.0038 -0.0305 -0.1006 -0.0227 0.0013 -0.0746 -0.6823 0.0181 43 FE2 2pz -0.0192 -0.0074 -0.0198 0.0545 0.1888 0.0442 -0.0020 0.0401 0.3668 -0.0098 44 FE2 2pz -0.0145 0.0612 0.3250 -0.0417 -0.8717 -0.3125 -0.0207 -0.0447 -0.4159 0.0024 45 FE2 2pz 0.0449 -0.0028 -0.0224 -0.0990 0.2419 0.1384 0.0244 -0.0253 -0.2402 -0.0020 46 FE2 3d0 -0.0105 -0.0023 -0.0079 -0.0028 0.0203 0.0090 0.0008 0.0004 0.0036 -0.0001 47 FE2 3d0 0.0228 0.0047 0.0171 0.0328 -0.0838 -0.0474 -0.0058 -0.0027 -0.0253 -0.0002 48 FE2 3d0 0.0166 0.0271 0.1534 0.1217 -0.3710 -0.1942 -0.0408 -0.0124 -0.1137 0.0017 49 FE2 3d1+ -0.0006 0.0231 -0.0033 0.0029 -0.0007 0.0024 0.0099 0.0023 -0.0002 0.0026 50 FE2 3d1+ 0.0022 -0.1286 0.0210 -0.0170 0.0027 -0.0060 -0.0854 -0.0210 0.0022 -0.0173 51 FE2 3d1+ 0.0068 -0.0783 0.0029 -0.1123 0.1037 -0.3182 0.4069 0.0616 -0.0071 -0.0877 52 FE2 3d2+ -0.0007 0.0145 -0.0016 0.0032 -0.0013 0.0038 0.0067 0.0011 -0.0001 -0.0001 53 FE2 3d2+ 0.0012 -0.0762 0.0119 -0.0180 0.0052 -0.0146 -0.0584 -0.0106 0.0011 -0.0026 54 FE2 3d2+ -0.0004 -0.0132 0.0085 0.0682 -0.0131 0.0271 0.3365 0.0456 -0.0049 -0.0424 55 FE2 4f0 0.3140 -0.0773 -0.5554 0.1311 -0.0036 -0.0343 -0.0183 -0.0002 -0.0017 0.0000 56 FE2 4f1+ 0.0520 -0.4653 0.0529 -0.0184 0.0030 -0.0239 0.0089 -0.0010 0.0001 -0.0015 57 FE2 4f2+ 0.0044 -0.7418 0.1233 -0.0160 -0.0033 -0.0208 0.0266 -0.0009 0.0001 -0.0011 58 FE2 4f3+ -0.4220 0.0877 0.6029 -0.0825 -0.0608 0.0015 0.0043 0.0000 -0.0003 0.0000 59 H1 1s -0.0022 0.0088 -0.0072 0.0197 -0.0047 0.0147 0.0420 0.0186 -0.0033 0.0083 60 H1 1s -0.0270 0.0521 -0.0993 0.1422 0.0836 -0.0238 0.0036 0.0416 -0.0002 0.0171 61 H23 1s -0.0039 -0.0125 -0.0152 -0.0056 0.0118 -0.0181 -0.0418 -0.0190 -0.0006 -0.0077 62 H23 1s -0.0445 -0.0966 -0.1733 0.2671 0.1761 -0.0714 -0.0468 -0.0399 0.0127 -0.0188 63 O1 1s -0.0565 0.1862 -0.2583 0.0559 0.0578 -0.0397 -0.0798 0.0016 -0.0001 0.0007 64 O1 1s -0.1144 0.3285 -0.5194 0.1123 0.1479 -0.1177 -0.2460 -0.0507 0.0152 -0.0238 65 O1 2px -0.0156 0.0565 -0.0649 0.0405 0.0165 0.0012 0.0168 0.0220 -0.0043 0.0099 66 O1 2px 0.0768 -0.2017 0.3206 -0.2294 -0.0972 -0.0008 -0.0866 -0.0724 0.0056 -0.0308 67 O1 2px 0.0227 0.0331 0.0714 -0.2099 -0.0502 -0.0467 -0.2001 -0.0585 -0.0015 -0.0238 68 O1 2pz 0.0304 0.0106 -0.0091 0.0053 -0.0028 0.0106 -0.0057 -0.0001 -0.0056 -0.0013 69 O1 2pz -0.0844 -0.0435 0.0286 0.0030 -0.0412 -0.0946 0.0262 0.0142 -0.0083 -0.0349 70 O1 2pz 0.0617 -0.0077 -0.0293 -0.2267 0.3830 0.1751 0.0722 0.0465 -0.0460 -0.1189 71 O1 3d0 0.0034 0.0214 0.0085 -0.0113 -0.0129 0.0093 0.0165 0.0031 -0.0021 0.0017 72 O1 3d1+ 0.0274 0.0171 -0.0102 -0.0080 0.0184 0.0116 0.0012 0.0014 -0.0009 -0.0036 73 O1 3d2+ -0.0092 0.0316 -0.0420 0.0178 0.0067 0.0009 0.0075 0.0058 -0.0012 0.0026 74 O23 1s -0.1059 -0.2780 -0.3894 0.1788 0.0708 -0.0047 0.0546 -0.0015 0.0004 -0.0006 75 O23 1s -0.2172 -0.5210 -0.8034 0.4444 0.1663 0.0076 0.1867 0.0545 0.0140 0.0196 76 O23 2px 0.0148 0.0404 0.0491 -0.0359 -0.0173 0.0035 -0.0063 0.0116 0.0008 0.0046 77 O23 2px -0.0732 -0.1225 -0.2707 0.1906 0.1125 -0.0411 -0.0180 -0.0444 0.0067 -0.0195 78 O23 2px -0.0211 0.0733 -0.0963 0.1907 0.0657 0.0151 0.1186 -0.0682 0.0149 -0.0309 79 O23 2py 0.0223 0.0689 0.0862 -0.0459 -0.0371 0.0232 0.0336 0.0194 0.0015 0.0077 80 O23 2py -0.1188 -0.3098 -0.4552 0.2826 0.2131 -0.1197 -0.1535 -0.0566 0.0095 -0.0250 81 O23 2py -0.0366 -0.0524 -0.1489 0.1295 0.2076 -0.1772 -0.3463 -0.0248 0.0158 -0.0132 82 O23 2pz 0.0633 -0.0116 -0.0123 -0.0054 0.0059 -0.0085 0.0052 -0.0017 -0.0109 0.0011 83 O23 2pz -0.1809 0.0503 0.0373 0.0879 -0.1442 -0.0217 -0.0429 -0.0163 -0.0114 0.0351 84 O23 2pz 0.1273 -0.0056 -0.0521 -0.3891 0.6939 0.5131 0.0609 -0.0590 -0.0745 0.1182 85 O23 3d2- -0.0156 -0.0252 -0.0579 0.0229 0.0144 -0.0069 -0.0078 -0.0081 -0.0001 -0.0033 86 O23 3d1- -0.0505 0.0175 0.0090 0.0149 -0.0289 -0.0223 -0.0015 -0.0005 0.0013 0.0016 87 O23 3d0 0.0059 -0.0156 0.0253 -0.0368 -0.0179 0.0019 -0.0104 -0.0037 -0.0032 -0.0009 88 O23 3d1+ -0.0288 0.0075 0.0056 0.0121 -0.0204 -0.0046 -0.0053 0.0043 0.0002 -0.0098 89 O23 3d2+ 0.0075 0.0485 0.0273 -0.0106 -0.0089 0.0061 0.0095 -0.0020 0.0008 -0.0010 90 N12 1s -0.0089 -0.0273 -0.1514 -0.6045 -0.0667 1.2669 0.4207 -0.0025 0.0100 -0.0017 91 N12 2px 0.0010 0.0003 -0.0114 -0.0403 -0.0019 0.0497 0.0202 0.0025 -0.0036 0.0017 92 N12 2px -0.0001 0.0214 0.0270 0.0710 -0.0036 0.0525 -0.0574 -0.0211 -0.0102 -0.0193 93 N12 2py 0.0006 0.0019 -0.0191 -0.0566 -0.0129 0.1120 0.0322 0.0006 -0.0058 0.0053 94 N12 2py 0.0047 0.0062 0.0481 0.0655 0.0414 -0.0583 0.0426 0.0071 -0.0222 0.0146 95 N12 2pz 0.0066 0.0023 -0.0079 -0.0460 -0.0064 0.0849 0.0212 0.0015 -0.0043 0.0038 96 N12 2pz 0.0113 -0.0083 0.0044 0.0494 -0.0206 0.0220 -0.0058 -0.0052 -0.0044 0.0186 97 N3 1s -0.0046 -0.0154 -0.1176 -0.8774 0.3661 -0.3805 -0.1989 0.0039 0.0044 0.0025 98 N3 2px -0.0007 0.0062 0.0078 0.0452 -0.0135 0.0156 0.0062 0.0028 0.0030 0.0059 99 N3 2px -0.0022 0.0031 -0.0284 -0.0339 -0.0245 0.0256 0.0236 -0.0004 0.0125 0.0031 100 N3 2pz 0.0022 -0.0048 -0.0123 -0.1017 0.0401 -0.0415 -0.0151 -0.0021 -0.0018 -0.0041 101 N3 2pz 0.0085 0.0099 -0.0029 -0.0092 0.0111 -0.0463 0.0006 0.0045 -0.0031 -0.0196 102 N45 1s -0.0335 0.0133 -0.1446 -0.3583 -1.0276 -0.5253 0.8322 -0.0058 -0.0157 -0.0005 103 N45 2px -0.0037 0.0052 -0.0104 -0.0200 -0.0553 -0.0164 0.0289 0.0039 0.0048 0.0007 104 N45 2px 0.0100 0.0261 0.0187 0.0050 0.0667 -0.0802 0.0253 -0.0264 0.0144 -0.0011 105 N45 2py -0.0061 0.0052 -0.0181 -0.0414 -0.0901 -0.0467 0.0725 0.0058 0.0083 -0.0032 106 N45 2py 0.0159 -0.0105 0.0523 0.1018 0.0580 0.0448 -0.0130 0.0191 0.0181 -0.0031 107 N45 2pz 0.0066 -0.0058 0.0054 0.0304 0.0686 0.0378 -0.0497 -0.0049 -0.0054 0.0015 108 N45 2pz 0.0107 0.0270 -0.0099 0.0066 -0.0327 0.0199 -0.0388 -0.0120 -0.0117 0.0171 109 N6 1s -0.0208 -0.0229 -0.0600 -0.1425 -0.6354 0.1516 -0.8099 0.0031 -0.0085 0.0011 110 N6 2px 0.0036 0.0101 0.0075 0.0177 0.0643 -0.0162 0.0721 0.0053 -0.0058 -0.0021 111 N6 2px -0.0087 -0.0056 -0.0256 -0.0343 -0.0403 0.0097 0.0264 -0.0002 -0.0116 -0.0035 112 N6 2pz 0.0036 0.0056 0.0006 0.0086 0.0454 -0.0144 0.0481 0.0039 -0.0034 -0.0013 113 N6 2pz 0.0076 -0.0247 0.0001 -0.0115 -0.0057 -0.0291 0.0331 0.0099 -0.0077 -0.0165 Orbital 111 112 113 Energy 40.4148 56.3672 56.5093 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0029 -1.0256 -1.3536 2 FE1 1s -0.0233 -0.9866 -1.3310 3 FE1 1s 0.0417 0.5675 0.8061 4 FE1 1s -0.0107 -0.3825 -0.7263 5 FE1 1s -0.2627 0.0672 0.5229 6 FE1 1s -0.0058 -0.0014 -0.0206 7 FE1 2px 0.0414 -0.0003 -0.0003 8 FE1 2px 0.0265 -0.0002 -0.0003 9 FE1 2px -0.0141 0.0001 0.0002 10 FE1 2px 0.0102 0.0000 -0.0002 11 FE1 2px 0.0027 0.0000 -0.0001 12 FE1 2pz 1.0707 0.0083 0.0083 13 FE1 2pz 0.6889 0.0143 0.0154 14 FE1 2pz -0.3716 -0.0275 -0.0369 15 FE1 2pz 0.2155 0.0718 0.4086 16 FE1 2pz 0.0441 0.0056 -0.0529 17 FE1 3d0 0.0035 0.0003 0.0097 18 FE1 3d0 -0.0031 0.0125 -0.0540 19 FE1 3d0 -0.0885 -0.0512 -0.2263 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0001 0.0000 0.0000 22 FE1 3d1+ -0.0040 0.0000 0.0000 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ -0.0001 0.0000 0.0000 25 FE1 3d2+ 0.0023 0.0000 -0.0001 26 FE1 4f0 -0.0002 -0.0032 0.0015 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ -0.0001 0.0000 0.0000 29 FE1 4f3+ -0.0007 -0.0021 -0.0020 30 FE2 1s 0.0020 -1.3480 1.0333 31 FE2 1s -0.0141 -1.3048 1.0221 32 FE2 1s 0.0213 0.7614 -0.6271 33 FE2 1s 0.0642 -0.5617 0.5989 34 FE2 1s 0.1350 0.2047 -0.4862 35 FE2 1s 0.0369 -0.0068 0.0195 36 FE2 2px -0.0219 -0.0002 0.0001 37 FE2 2px -0.0141 -0.0001 0.0001 38 FE2 2px 0.0077 0.0001 -0.0001 39 FE2 2px -0.0085 -0.0001 0.0002 40 FE2 2px -0.0023 0.0000 0.0000 41 FE2 2pz -0.6332 -0.0100 0.0056 42 FE2 2pz -0.4093 -0.0176 0.0109 43 FE2 2pz 0.2217 0.0362 -0.0282 44 FE2 2pz -0.0164 -0.1775 0.3749 45 FE2 2pz 0.0823 0.0088 -0.0525 46 FE2 3d0 0.0020 0.0029 -0.0092 47 FE2 3d0 0.0104 -0.0022 0.0554 48 FE2 3d0 -0.0381 -0.1096 0.2048 49 FE2 3d1+ 0.0001 0.0000 0.0000 50 FE2 3d1+ -0.0005 0.0000 0.0000 51 FE2 3d1+ -0.0036 0.0000 0.0000 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0000 0.0000 0.0000 54 FE2 3d2+ -0.0018 0.0000 0.0002 55 FE2 4f0 0.0010 0.0027 0.0023 56 FE2 4f1+ -0.0001 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0004 -0.0025 0.0014 59 H1 1s -0.0049 0.0021 0.0003 60 H1 1s 0.0168 0.0733 0.0099 61 H23 1s -0.0104 0.0041 0.0005 62 H23 1s 0.0321 0.1467 0.0198 63 O1 1s 0.0004 0.0407 0.0055 64 O1 1s 0.0374 0.1217 0.0165 65 O1 2px -0.0076 0.0103 0.0014 66 O1 2px -0.0087 -0.1078 -0.0145 67 O1 2px -0.0303 -0.1113 -0.0149 68 O1 2pz 0.0014 0.0008 -0.0061 69 O1 2pz 0.0003 -0.0106 0.0783 70 O1 2pz 0.0057 0.0241 -0.1773 71 O1 3d0 -0.0069 -0.0024 -0.0003 72 O1 3d1+ 0.0001 0.0023 -0.0169 73 O1 3d2+ -0.0021 0.0066 0.0009 74 O23 1s 0.0008 0.0812 0.0110 75 O23 1s 0.0769 0.2431 0.0328 76 O23 2px 0.0079 -0.0103 -0.0014 77 O23 2px 0.0075 0.1079 0.0145 78 O23 2px 0.0287 0.1114 0.0152 79 O23 2py 0.0137 -0.0179 -0.0024 80 O23 2py 0.0132 0.1868 0.0252 81 O23 2py 0.0509 0.1928 0.0259 82 O23 2pz 0.0029 0.0017 -0.0122 83 O23 2pz 0.0047 -0.0212 0.1566 84 O23 2pz 0.0255 0.0482 -0.3552 85 O23 3d2- -0.0039 0.0115 0.0016 86 O23 3d1- -0.0003 -0.0040 0.0293 87 O23 3d0 -0.0140 -0.0047 -0.0006 88 O23 3d1+ -0.0006 -0.0023 0.0169 89 O23 3d2+ 0.0021 -0.0066 -0.0009 90 N12 1s -0.0160 0.0028 -0.0044 91 N12 2px 0.0048 -0.0013 0.0000 92 N12 2px 0.0008 -0.0210 -0.0344 93 N12 2py 0.0084 -0.0022 0.0001 94 N12 2py 0.0030 -0.0364 -0.0597 95 N12 2pz 0.0048 -0.0030 -0.0014 96 N12 2pz 0.0189 -0.0060 -0.0303 97 N3 1s -0.0079 0.0014 -0.0022 98 N3 2px -0.0045 0.0013 -0.0001 99 N3 2px -0.0013 0.0210 0.0345 100 N3 2pz 0.0022 -0.0015 -0.0007 101 N3 2pz 0.0083 -0.0030 -0.0152 102 N45 1s -0.0094 0.0015 0.0050 103 N45 2px 0.0026 -0.0012 -0.0004 104 N45 2px -0.0046 -0.0295 0.0277 105 N45 2py 0.0043 -0.0021 -0.0007 106 N45 2py -0.0083 -0.0510 0.0481 107 N45 2pz -0.0021 0.0033 -0.0005 108 N45 2pz -0.0127 0.0138 -0.0275 109 N6 1s -0.0047 0.0007 0.0025 110 N6 2px -0.0027 0.0012 0.0004 111 N6 2px 0.0045 0.0294 -0.0277 112 N6 2pz -0.0011 0.0016 -0.0002 113 N6 2pz -0.0074 0.0069 -0.0138 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.0583 -3.0542 -1.7083 -1.0779 -0.9632 -0.8723 -0.7961 -0.7833 -0.7453 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.5000 1 FE1 2py -0.0104 -0.1098 -0.0043 -0.0059 -0.0066 0.0001 0.0055 0.0064 0.0005 -0.0009 2 FE1 2py -0.0688 -0.7267 -0.0300 -0.0419 -0.0468 0.0004 0.0393 0.0453 0.0036 -0.0066 3 FE1 2py -0.0381 -0.3977 -0.0098 -0.0204 -0.0179 0.0017 0.0373 0.0418 0.0154 0.0002 4 FE1 2py 0.0017 -0.0080 0.0081 0.0114 0.0377 -0.0078 -0.0761 -0.0104 -0.0092 0.0178 5 FE1 2py 0.0017 -0.0014 -0.0024 0.0068 0.0062 -0.0252 -0.0998 -0.2330 -0.0715 -0.0068 6 FE1 3d2- 0.0004 0.0045 -0.0099 -0.0190 -0.0323 -0.0178 -0.0298 -0.0351 0.0138 -0.6689 7 FE1 3d2- 0.0002 0.0015 -0.0063 -0.0064 -0.0189 -0.0149 -0.0285 -0.0404 0.0065 -0.2401 8 FE1 3d2- 0.0018 0.0000 0.0012 -0.0205 0.0030 0.0098 -0.0839 -0.0011 -0.0589 -0.0174 9 FE1 3d1- 0.0002 0.0017 -0.0156 -0.0429 -0.0296 -0.0029 -0.0231 -0.0478 -0.0386 0.5218 10 FE1 3d1- 0.0007 -0.0002 -0.0099 -0.0152 -0.0152 0.0000 -0.0298 -0.0619 -0.0389 0.1896 11 FE1 3d1- -0.0042 0.0003 0.0083 -0.0010 -0.0133 -0.0134 -0.0643 -0.2153 -0.0664 -0.0106 12 FE1 4f3- -0.0004 -0.0041 0.0000 0.0000 0.0001 -0.0001 -0.0003 -0.0002 0.0006 0.0020 13 FE1 4f2- 0.0000 -0.0002 0.0008 0.0012 0.0012 0.0007 0.0002 -0.0001 -0.0012 -0.0011 14 FE1 4f1- -0.0004 -0.0037 0.0004 0.0013 -0.0004 -0.0003 0.0001 0.0000 0.0002 -0.0007 15 FE2 2py -0.1104 0.0106 -0.0044 -0.0057 0.0075 0.0013 0.0065 -0.0045 0.0005 -0.0004 16 FE2 2py -0.7323 0.0700 -0.0309 -0.0404 0.0534 0.0092 0.0465 -0.0322 0.0037 -0.0031 17 FE2 2py -0.3913 0.0376 -0.0096 -0.0196 0.0211 0.0042 0.0440 -0.0289 0.0145 -0.0011 18 FE2 2py -0.0133 0.0020 0.0069 0.0140 -0.0451 -0.0040 -0.0502 -0.0235 -0.0076 -0.0014 19 FE2 2py -0.0023 0.0003 -0.0055 0.0117 -0.0149 0.0061 -0.1711 0.2069 -0.0864 -0.0020 20 FE2 3d2- 0.0021 -0.0002 -0.0069 0.0208 0.0961 -0.6511 0.1059 0.0633 -0.2129 0.0070 21 FE2 3d2- 0.0021 -0.0002 -0.0059 0.0024 0.0432 -0.2290 0.0097 0.0501 -0.0757 0.0019 22 FE2 3d2- -0.0020 0.0006 0.0066 -0.0130 -0.0041 -0.0399 -0.1095 -0.0322 -0.0560 -0.0038 23 FE2 3d1- -0.0040 0.0003 0.0129 0.0674 0.0106 -0.4542 0.1468 -0.0200 -0.1237 0.0085 24 FE2 3d1- -0.0022 0.0001 0.0100 0.0292 -0.0089 -0.1593 0.0913 -0.0475 -0.0225 0.0031 25 FE2 3d1- -0.0052 0.0010 -0.0048 0.0028 -0.0125 -0.0237 0.0908 -0.1956 0.0558 -0.0023 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 -0.0001 -0.0005 0.0012 0.0002 27 FE2 4f2- -0.0106 0.0010 -0.0011 -0.0014 0.0017 -0.0008 0.0003 -0.0006 0.0014 -0.0001 28 FE2 4f1- 0.0049 -0.0005 0.0007 0.0017 0.0001 -0.0012 0.0002 0.0001 -0.0001 -0.0003 29 H23 1s -0.0001 0.0004 -0.1534 0.3012 -0.0109 0.0363 -0.0112 -0.0020 -0.0242 0.0140 30 H23 1s -0.0035 0.0018 0.0116 0.0321 0.0080 0.0403 0.1634 0.0297 0.0829 0.0147 31 O1 2py -0.0002 -0.0003 0.0023 0.0286 0.0008 -0.1662 -0.2232 -0.0384 0.5167 0.0651 32 O1 2py -0.0007 -0.0014 0.0034 0.0206 0.0016 -0.1261 -0.1709 -0.0293 0.4428 0.0668 33 O1 2py 0.0014 0.0009 0.0006 0.0049 0.0024 -0.0097 0.1236 0.0145 0.1924 0.0235 34 O1 3d2- 0.0005 0.0005 -0.0006 -0.0014 0.0000 0.0006 -0.0010 -0.0001 0.0034 0.0017 35 O1 3d1- 0.0003 -0.0005 0.0000 0.0000 0.0001 0.0010 -0.0004 -0.0010 0.0007 -0.0011 36 O23 1s -0.0088 -0.0044 0.6619 0.1030 0.0013 0.0242 0.0362 0.0062 -0.0085 0.0086 37 O23 1s 0.0033 0.0061 -0.7605 -0.1555 -0.0023 -0.0512 0.0550 -0.0008 0.1306 -0.0007 38 O23 2px 0.0041 0.0021 0.0286 -0.3775 0.0426 0.0040 0.0181 0.0076 0.0170 0.0312 39 O23 2px 0.0007 0.0033 0.0056 -0.2979 0.0310 0.0007 0.0304 0.0097 0.0238 0.0178 40 O23 2px 0.0000 0.0002 0.0184 -0.0534 0.0026 0.0037 -0.0151 -0.0144 -0.0055 -0.0022 41 O23 2py 0.0056 0.0035 0.0532 -0.6726 0.0137 -0.0935 -0.0156 0.0016 0.0432 -0.0426 42 O23 2py -0.0005 0.0040 0.0159 -0.5408 0.0109 -0.0664 0.0449 0.0094 0.0646 -0.0328 43 O23 2py -0.0011 0.0022 0.0363 -0.0943 0.0054 0.0263 0.2777 0.0382 0.1367 -0.0004 44 O23 2pz -0.0057 0.0054 -0.0008 -0.0280 -0.8791 -0.1023 0.0400 -0.0489 -0.0252 0.0310 45 O23 2pz -0.0007 0.0042 0.0018 -0.0238 -0.6665 -0.0793 0.0218 0.0266 -0.0209 0.0319 46 O23 2pz -0.0007 -0.0025 0.0067 -0.0053 -0.0454 -0.0630 0.0021 -0.3368 0.0065 0.0003 47 O23 3d2- 0.0010 0.0012 -0.0237 0.0177 0.0000 0.0043 -0.0001 0.0003 -0.0008 0.0026 48 O23 3d1- -0.0010 0.0020 -0.0004 0.0020 0.0001 0.0011 -0.0005 0.0052 0.0007 -0.0004 49 O23 3d0 0.0008 0.0007 0.0071 -0.0175 0.0024 -0.0055 0.0027 0.0007 0.0027 -0.0037 50 O23 3d1+ -0.0010 0.0016 0.0000 0.0016 -0.0004 -0.0021 0.0001 0.0052 -0.0006 0.0025 51 O23 3d2+ 0.0001 -0.0002 0.0144 -0.0127 -0.0001 0.0013 0.0014 0.0000 -0.0015 0.0007 52 N12 1s -0.0001 -0.0018 -0.0008 -0.0023 0.0006 -0.0069 -0.0710 -0.1082 -0.0474 -0.0032 53 N12 2px 0.0002 0.0015 0.0000 0.0054 -0.0042 0.0163 0.1816 0.2724 0.1219 0.0001 54 N12 2px -0.0012 0.0015 0.0007 0.0105 -0.0047 0.0147 0.1886 0.2593 0.1201 0.0202 55 N12 2py 0.0002 0.0023 0.0006 0.0100 -0.0040 0.0291 0.3106 0.4645 0.2043 0.0147 56 N12 2py 0.0006 0.0045 -0.0035 0.0075 -0.0134 0.0355 0.3803 0.5744 0.2501 0.0243 57 N12 2pz 0.0002 0.0020 0.0003 0.0077 -0.0056 0.0249 0.2614 0.3877 0.1665 0.0176 58 N12 2pz 0.0016 0.0023 -0.0038 0.0047 0.0010 0.0304 0.2793 0.4585 0.1976 0.0178 59 N3 2py 0.0000 -0.0002 0.0016 0.0010 0.0025 0.0005 -0.0023 -0.0033 -0.0019 0.0129 60 N3 2py 0.0011 0.0003 0.0011 -0.0041 -0.0011 0.0053 0.0281 0.0679 0.0199 0.0063 61 N45 1s -0.0021 0.0002 -0.0006 -0.0007 -0.0034 -0.0046 -0.0996 0.0878 -0.0446 -0.0010 62 N45 2px 0.0018 -0.0002 -0.0003 0.0019 0.0122 0.0038 0.2508 -0.2157 0.1095 0.0022 63 N45 2px 0.0031 -0.0007 -0.0018 0.0008 0.0146 0.0290 0.2688 -0.2006 0.1150 0.0026 64 N45 2py 0.0029 -0.0003 -0.0002 0.0028 0.0158 0.0210 0.4244 -0.3676 0.1882 0.0032 65 N45 2py 0.0067 -0.0005 -0.0054 -0.0043 0.0350 0.0276 0.5486 -0.4751 0.2421 0.0037 66 N45 2pz -0.0028 0.0003 0.0004 -0.0014 -0.0153 -0.0245 -0.3523 0.3043 -0.1545 -0.0018 67 N45 2pz 0.0002 -0.0002 0.0015 0.0014 -0.0095 0.0036 -0.3712 0.3675 -0.1854 -0.0022 68 N6 2py -0.0001 0.0000 0.0002 -0.0002 -0.0026 0.0073 -0.0046 0.0020 0.0016 0.0001 69 N6 2py 0.0002 0.0004 -0.0010 -0.0036 0.0048 -0.0091 0.0388 -0.0611 0.0197 -0.0008 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1780 -0.1266 -0.1216 -0.0559 -0.0364 -0.0320 -0.0251 Occ. No. 1.0000 1.0000 1.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0022 -0.0042 0.0009 -0.0011 -0.0011 0.0005 0.0003 0.0006 -0.0047 -0.0012 2 FE1 2py 0.0161 -0.0307 0.0067 -0.0082 -0.0079 0.0035 0.0020 0.0046 -0.0344 -0.0088 3 FE1 2py 0.0025 -0.0110 0.0079 0.0046 -0.0030 0.0107 0.0103 -0.0066 -0.0231 0.0065 4 FE1 2py -0.0220 0.0979 -0.0161 -0.1639 0.0524 -0.4700 -0.0998 0.3136 0.4498 -0.2013 5 FE1 2py -0.0388 0.1740 -0.0684 0.0540 1.8590 1.3494 -1.3972 0.8097 -0.5593 -0.7121 6 FE1 3d2- 0.0282 0.0826 0.5408 -0.0014 -0.0293 -0.0132 0.0165 0.0147 0.0003 0.0161 7 FE1 3d2- 0.0120 0.0171 0.1825 0.0052 -0.0069 0.0256 0.0062 0.0035 0.0048 0.0020 8 FE1 3d2- 0.0222 -0.0090 -0.0392 -0.0698 -0.1202 -0.5565 -0.0444 -0.1240 -0.3851 0.2116 9 FE1 3d1- -0.0494 -0.0500 0.6917 0.0339 0.0165 -0.0478 0.0117 0.0008 -0.0021 -0.0145 10 FE1 3d1- -0.0160 -0.0124 0.2376 0.0238 0.0179 0.0082 -0.0011 -0.0137 -0.0086 -0.0048 11 FE1 3d1- 0.0342 -0.1256 -0.1023 0.0827 -0.3608 0.0790 0.2871 0.0534 0.1633 -0.0037 12 FE1 4f3- 0.0008 0.0007 -0.0013 -0.0002 -0.0002 0.0000 -0.0001 0.0001 0.0000 -0.0016 13 FE1 4f2- 0.0010 -0.0013 -0.0012 0.0007 0.0008 -0.0003 0.0000 0.0008 -0.0004 -0.0011 14 FE1 4f1- -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0005 -0.0001 0.0005 -0.0013 -0.0001 15 FE2 2py 0.0011 -0.0013 0.0001 -0.0036 0.0012 0.0008 -0.0014 -0.0018 -0.0049 -0.0006 16 FE2 2py 0.0077 -0.0096 0.0004 -0.0259 0.0090 0.0060 -0.0100 -0.0130 -0.0359 -0.0041 17 FE2 2py 0.0006 -0.0021 0.0006 0.0028 0.0117 0.0078 -0.0121 -0.0048 -0.0197 -0.0142 18 FE2 2py -0.0050 0.0180 -0.0258 -0.2085 -0.1846 -0.4069 0.3172 0.2368 0.3304 0.3209 19 FE2 2py 0.0172 -0.0409 0.0123 1.2722 -1.6154 0.3930 0.1770 -1.4033 -1.5805 0.7818 20 FE2 3d2- 0.0543 -0.0003 0.0016 0.0216 -0.0985 0.0881 -0.0121 0.3462 0.0737 -0.0126 21 FE2 3d2- 0.0203 -0.0045 0.0037 0.0176 -0.0717 0.0653 0.0164 0.1996 0.0378 -0.0006 22 FE2 3d2- 0.0157 -0.0015 -0.0455 -0.0449 0.2741 -0.1002 -0.1388 0.6085 -0.2772 -0.2212 23 FE2 3d1- 0.0277 0.0326 0.0018 -0.0021 0.1013 -0.1477 -0.1052 -0.5028 -0.0073 0.0243 24 FE2 3d1- 0.0064 0.0189 -0.0012 -0.0310 0.0730 -0.1351 -0.0766 -0.3369 0.0059 0.0229 25 FE2 3d1- 0.0119 -0.0536 -0.0409 0.2934 -0.2691 0.1527 0.0731 0.2444 -0.2998 -0.0361 26 FE2 4f3- 0.0009 0.0001 0.0000 -0.0001 0.0002 0.0000 -0.0008 0.0000 -0.0002 -0.0010 27 FE2 4f2- -0.0004 -0.0003 -0.0002 0.0004 -0.0009 0.0002 -0.0011 0.0015 0.0019 -0.0003 28 FE2 4f1- -0.0001 0.0002 0.0000 -0.0001 0.0005 -0.0012 -0.0010 -0.0016 -0.0010 0.0007 29 H23 1s 0.0094 -0.0374 0.0374 -0.0555 -0.0845 0.1464 -0.0563 0.0293 0.0371 0.0074 30 H23 1s 0.0163 -0.0764 0.0771 -0.2578 -0.0975 -0.2935 0.1196 0.5238 0.5945 -0.0033 31 O1 2py 0.0425 -0.0069 0.0015 -0.0536 -0.0236 -0.0658 -0.0602 0.0371 -0.0788 0.0795 32 O1 2py 0.0307 -0.0030 0.0063 -0.0272 -0.0251 -0.0825 -0.0961 0.0334 -0.1485 0.1716 33 O1 2py -0.0036 -0.0208 0.0490 -0.2203 -0.0779 0.0475 0.5442 -0.2558 1.0848 -0.7631 34 O1 3d2- 0.0015 -0.0009 0.0001 -0.0016 -0.0008 0.0023 -0.0001 -0.0002 -0.0010 -0.0039 35 O1 3d1- -0.0001 0.0001 0.0003 -0.0006 0.0019 0.0003 -0.0034 -0.0024 0.0026 -0.0001 36 O23 1s 0.0292 -0.0823 0.0848 -0.0821 -0.0694 0.1141 -0.0391 0.0592 -0.0600 -0.0036 37 O23 1s -0.0925 0.2829 -0.1432 0.4228 0.2095 -0.0992 0.0741 -0.1891 0.1010 0.0196 38 O23 2px 0.8251 0.1641 -0.0241 -0.0291 -0.0204 0.1475 0.0216 -0.0720 0.1060 0.0895 39 O23 2px 0.5739 0.0842 -0.0389 -0.0934 -0.0381 0.1579 0.0644 -0.0103 0.2742 0.1969 40 O23 2px -0.0258 0.2364 -0.0344 -0.1180 0.2061 -1.7417 -0.2493 0.7148 -0.6475 -1.1831 41 O23 2py -0.4353 -0.1909 -0.0871 -0.1618 -0.1136 0.1420 -0.1236 -0.1117 -0.0073 -0.0276 42 O23 2py -0.2972 -0.1609 -0.0921 -0.2550 -0.1792 0.1218 -0.2032 -0.0833 0.0774 -0.0686 43 O23 2py -0.0938 0.2397 0.0311 -0.2621 0.5685 -2.5745 1.7726 1.3137 2.1753 0.5207 44 O23 2pz 0.0186 0.0766 -0.1166 -0.0825 0.0261 0.0618 0.0315 0.0372 -0.0221 0.0828 45 O23 2pz 0.0034 0.0994 -0.1160 -0.1094 0.0436 0.0481 0.0135 -0.0117 -0.0268 0.1206 46 O23 2pz 0.0426 -0.1550 -0.1087 0.2477 0.7187 0.5408 -0.6297 1.8271 0.4870 -1.6832 47 O23 3d2- -0.0052 -0.0017 0.0051 0.0038 -0.0012 0.0060 0.0042 0.0097 0.0094 0.0030 48 O23 3d1- -0.0005 0.0009 0.0065 -0.0021 0.0071 -0.0037 -0.0023 -0.0166 -0.0016 0.0062 49 O23 3d0 0.0017 -0.0067 -0.0005 -0.0046 0.0026 -0.0020 0.0028 -0.0001 -0.0100 -0.0020 50 O23 3d1+ -0.0016 0.0033 0.0033 -0.0012 -0.0008 -0.0015 0.0060 -0.0064 -0.0042 0.0014 51 O23 3d2+ -0.0069 -0.0040 -0.0030 -0.0027 0.0014 0.0008 0.0019 -0.0043 -0.0023 0.0072 52 N12 1s 0.0102 -0.0156 -0.0217 -0.0047 -0.0073 -0.0072 0.0048 0.0040 -0.0141 -0.0111 53 N12 2px -0.0127 -0.0057 0.0681 0.0139 -0.0141 -0.0170 0.0404 -0.0830 0.0617 -0.1972 54 N12 2px -0.0212 -0.0015 0.1004 0.0466 -0.0746 0.0626 0.1507 -0.2186 0.3129 -0.6080 55 N12 2py -0.0429 0.0574 0.1157 0.0118 0.0045 -0.0117 0.0466 -0.0585 0.1540 0.1504 56 N12 2py -0.0579 0.0916 0.2194 -0.0261 -0.1408 -0.1881 0.1621 -0.1487 0.5750 0.3808 57 N12 2pz -0.0332 0.0401 0.0961 -0.0208 -0.0596 -0.0413 0.0052 0.0762 -0.1096 0.0456 58 N12 2pz -0.0472 0.0906 0.1756 -0.1073 -0.1763 -0.2347 0.0082 0.1330 -0.2795 0.1808 59 N3 2py -0.0847 0.3183 -0.0005 -0.0910 -0.1337 0.0258 0.0292 -0.0236 0.0217 -0.0418 60 N3 2py -0.1806 0.6860 0.0235 -0.2572 -0.3944 -0.0967 0.1038 -0.0665 0.0293 -0.0790 61 N45 1s 0.0051 -0.0018 0.0015 -0.0215 0.0155 -0.0116 -0.0045 -0.0375 -0.0203 -0.0011 62 N45 2px -0.0097 -0.0034 -0.0020 -0.0279 0.0322 0.0259 0.1314 0.0549 -0.0563 -0.1425 63 N45 2px -0.0160 -0.0007 0.0093 -0.1148 0.0625 0.0518 0.4695 0.0690 -0.0723 -0.3232 64 N45 2py -0.0211 0.0008 -0.0044 0.0473 -0.0282 0.0136 0.0548 0.1543 0.1839 -0.0115 65 N45 2py -0.0274 0.0102 -0.0060 -0.0738 -0.0171 -0.0270 0.2953 0.5672 0.6334 -0.0208 66 N45 2pz 0.0158 0.0042 0.0028 0.0085 0.0177 0.0183 0.1738 -0.0932 -0.0411 -0.0612 67 N45 2pz 0.0116 0.0283 0.0167 0.0093 0.0206 -0.0714 0.3894 -0.5421 -0.1863 -0.1294 68 N6 2py -0.0011 0.0039 -0.0004 0.0443 -0.0446 -0.0350 -0.1533 0.0148 0.1242 -0.0657 69 N6 2py 0.0003 0.0024 -0.0109 0.0608 -0.0557 -0.1226 -0.4516 0.1931 0.3600 -0.2015 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0232 -0.0071 0.0233 0.0418 0.0507 0.1042 0.1084 0.1467 0.1798 0.2076 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0009 0.0010 -0.0013 -0.0036 -0.0032 -0.0173 0.0091 0.0026 0.0066 -0.0032 2 FE1 2py -0.0067 0.0073 -0.0095 -0.0261 -0.0229 -0.1259 0.0663 0.0192 0.0480 -0.0232 3 FE1 2py 0.0119 -0.0014 -0.0023 -0.0371 -0.0118 -0.1074 0.0458 -0.0038 0.0572 -0.0288 4 FE1 2py -0.2615 0.1079 0.1534 0.8315 0.1326 1.4868 -0.9713 0.2396 -0.7271 0.6065 5 FE1 2py -0.8307 0.4944 -0.1896 0.6443 -0.4124 -0.0402 0.9720 -0.3698 0.2418 -0.0790 6 FE1 3d2- -0.0240 -0.0238 0.0231 -0.0003 0.0237 -0.0061 0.0240 0.0201 0.0481 0.1087 7 FE1 3d2- -0.0249 -0.0091 0.0431 -0.0037 0.0292 0.0287 0.0471 -0.0246 0.0493 0.1044 8 FE1 3d2- 0.3989 -0.0480 -0.7672 -0.2257 -0.3269 -0.2647 -0.8680 -0.0504 -0.6909 -2.6322 9 FE1 3d1- 0.0151 0.0207 -0.0011 0.0105 -0.0169 -0.0296 0.0277 -0.0338 -0.0241 -0.0829 10 FE1 3d1- 0.0198 0.0065 -0.0193 -0.0123 -0.0076 0.0392 -0.0163 -0.0323 -0.0444 -0.0746 11 FE1 3d1- -0.1323 -0.0037 0.6466 0.0947 0.2008 0.0233 0.3958 -0.2134 0.7902 1.7718 12 FE1 4f3- 0.0000 0.0016 0.0001 0.0004 -0.0008 -0.0001 0.0005 0.0001 0.0001 0.0006 13 FE1 4f2- -0.0001 0.0007 0.0004 0.0005 -0.0002 -0.0021 0.0003 -0.0009 0.0022 0.0001 14 FE1 4f1- -0.0010 0.0002 0.0011 -0.0002 0.0000 -0.0012 0.0009 -0.0023 0.0008 -0.0004 15 FE2 2py 0.0026 0.0018 -0.0018 0.0032 -0.0007 -0.0108 -0.0147 -0.0032 -0.0019 0.0100 16 FE2 2py 0.0191 0.0129 -0.0132 0.0234 -0.0049 -0.0786 -0.1070 -0.0236 -0.0137 0.0734 17 FE2 2py 0.0011 0.0114 -0.0039 0.0162 0.0022 -0.0720 -0.0858 -0.0363 -0.0063 0.0656 18 FE2 2py 0.2534 -0.2468 -0.1165 -0.6138 -0.0265 0.8854 1.3197 0.7915 0.1789 -1.0356 19 FE2 2py 0.7799 -0.2679 -0.7064 -0.2322 -0.0365 0.3670 -0.5658 -0.5296 -0.2661 -0.1672 20 FE2 3d2- 0.1955 0.0041 -0.0540 -0.0600 0.0396 -0.0330 -0.1062 -0.0214 0.0905 -0.0174 21 FE2 3d2- 0.1417 -0.0101 -0.0365 -0.0664 0.0455 -0.0018 -0.0935 -0.0367 0.0956 -0.0532 22 FE2 3d2- -0.3572 0.3363 0.2736 0.8811 -0.4765 0.0142 1.2022 -0.5781 -1.8337 1.4618 23 FE2 3d1- -0.2601 -0.0102 0.0644 0.0299 -0.0215 0.0246 0.0822 0.1325 0.0624 -0.0487 24 FE2 3d1- -0.1698 -0.0116 0.0189 -0.0044 -0.0084 -0.0234 0.0136 0.0979 0.0740 -0.0275 25 FE2 3d1- -0.1330 0.1324 0.1881 0.6719 -0.3234 0.2695 0.7784 -0.3045 -1.3284 0.9765 26 FE2 4f3- 0.0000 -0.0014 0.0013 0.0010 -0.0011 0.0003 0.0006 -0.0002 0.0000 0.0006 27 FE2 4f2- -0.0010 -0.0001 -0.0009 0.0000 0.0001 0.0013 0.0009 0.0008 -0.0008 -0.0018 28 FE2 4f1- 0.0008 0.0003 0.0004 -0.0009 0.0003 -0.0010 -0.0010 -0.0022 -0.0002 -0.0004 29 H23 1s -0.0039 -0.0205 -0.0871 0.0392 -0.0310 -0.0136 -0.0396 0.3261 -0.0541 0.0695 30 H23 1s 0.1063 -0.1194 -0.4937 0.2028 -0.3330 -0.3816 -0.5931 3.7379 -0.8413 0.4836 31 O1 2py -0.0097 0.0246 -0.0654 0.0114 -0.0740 -0.0251 -0.0130 0.0008 0.1450 0.0723 32 O1 2py -0.0077 0.0387 -0.1555 -0.0089 -0.1829 -0.0069 -0.0418 -0.0111 0.4027 0.1667 33 O1 2py 0.1273 -0.3948 0.9941 -0.6078 1.8287 -0.8041 -0.3806 0.6661 0.7413 0.5199 34 O1 3d2- 0.0017 -0.0006 0.0017 -0.0023 0.0065 -0.0138 -0.0041 0.0034 0.0094 0.0075 35 O1 3d1- 0.0039 0.0059 -0.0010 0.0005 0.0008 0.0016 -0.0088 -0.0007 0.0001 -0.0058 36 O23 1s 0.0354 0.0152 -0.0525 0.0103 -0.0324 -0.1148 -0.0452 0.0515 0.0273 0.0483 37 O23 1s -0.1111 -0.0351 0.2963 0.0061 0.2094 1.1067 0.3803 -0.5957 -0.1252 -0.2893 38 O23 2px -0.0752 0.0068 0.0222 0.0139 -0.1073 0.0541 -0.0144 0.1616 -0.1569 -0.0507 39 O23 2px -0.1400 0.0331 0.0683 0.0568 -0.3385 0.1591 -0.0203 0.4907 -0.4607 -0.1127 40 O23 2px 0.5342 -0.2288 -1.1573 0.8505 1.3947 -0.0994 0.2764 1.4361 -1.6915 -0.3864 41 O23 2py -0.0646 -0.0375 -0.1074 0.0670 -0.0024 0.0439 0.0072 0.3138 -0.0706 0.0277 42 O23 2py -0.0924 -0.0898 -0.2602 0.1803 0.0310 0.2049 0.0059 0.8802 -0.2434 0.0402 43 O23 2py 0.2605 0.0947 1.0181 -0.6560 -0.9659 -1.2326 -1.1937 3.4411 -0.4483 0.7161 44 O23 2pz 0.1878 -0.0367 -0.0709 -0.0940 0.0426 0.0477 -0.1197 -0.0617 -0.1264 0.1900 45 O23 2pz 0.2588 -0.0750 -0.1789 -0.2293 0.0838 0.1160 -0.2687 -0.1214 -0.2871 0.3792 46 O23 2pz -2.0718 1.2097 2.1218 3.9617 -0.3828 0.0751 0.6935 -0.3756 -0.0829 2.6690 47 O23 3d2- 0.0031 -0.0002 -0.0018 -0.0008 -0.0076 -0.0063 -0.0075 0.0299 -0.0076 0.0073 48 O23 3d1- 0.0012 -0.0078 -0.0035 -0.0133 -0.0004 -0.0006 0.0122 0.0037 -0.0034 -0.0042 49 O23 3d0 0.0020 0.0047 0.0032 0.0006 -0.0050 -0.0156 0.0007 -0.0240 -0.0197 -0.0125 50 O23 3d1+ -0.0069 0.0037 -0.0024 -0.0114 0.0007 -0.0012 0.0228 0.0035 -0.0032 0.0100 51 O23 3d2+ -0.0029 0.0039 0.0077 -0.0065 -0.0110 -0.0157 -0.0064 -0.0151 0.0247 0.0091 52 N12 1s -0.0059 0.0074 -0.0106 0.0044 -0.0159 -0.0607 0.0656 0.0144 -0.0040 -0.0076 53 N12 2px 0.1149 0.2041 -0.0371 -0.0964 -0.1394 0.1000 0.0187 0.0273 0.0118 0.0995 54 N12 2px 0.2513 0.6974 0.1016 -0.2972 -0.4323 0.8265 0.0977 0.0310 0.2932 1.3566 55 N12 2py 0.1162 -0.1185 -0.0521 0.2277 0.0773 -0.0244 0.0210 -0.0300 -0.0248 0.0157 56 N12 2py 0.3365 -0.3554 -0.0937 0.9404 0.3491 0.3369 -0.2489 -0.2357 -0.0859 0.1551 57 N12 2pz -0.1559 -0.0632 0.1210 -0.1849 0.0616 0.0194 -0.1129 0.0768 -0.1035 -0.0502 58 N12 2pz -0.3815 -0.2490 0.2366 -0.8403 0.2534 0.5038 -1.0722 0.2500 -0.5890 -0.8150 59 N3 2py -0.0031 0.0634 0.0221 0.0488 -0.0772 -0.0581 -0.0276 -0.0329 -0.0033 -0.0767 60 N3 2py 0.0449 0.2182 -0.0645 0.1722 -0.3790 -0.3490 -0.2822 -0.1107 -0.2091 -1.0154 61 N45 1s 0.0000 -0.0008 -0.0195 0.0154 -0.0069 -0.0239 -0.0646 -0.0148 -0.0243 0.0218 62 N45 2px 0.0596 -0.2457 0.0502 0.0439 -0.1747 0.0606 -0.0405 0.0389 0.0856 -0.0412 63 N45 2px 0.2857 -0.8974 0.1168 -0.1439 -0.5446 0.4104 -0.2361 0.4451 1.0984 -0.8711 64 N45 2py -0.1536 0.0645 -0.2146 -0.0675 0.0870 -0.0235 0.0197 -0.0456 -0.0201 -0.0117 65 N45 2py -0.4145 0.1327 -0.7466 -0.4218 0.3675 0.1535 0.4701 -0.0849 0.0500 -0.3417 66 N45 2pz -0.1581 -0.0995 -0.2409 -0.0165 -0.0328 0.0248 -0.0362 -0.0775 0.0575 -0.0267 67 N45 2pz -0.3760 -0.4017 -1.2088 -0.3097 -0.0310 -0.2348 -0.9871 -0.2838 0.4993 -0.2913 68 N6 2py -0.0164 -0.1426 -0.0095 -0.0783 -0.1109 -0.0408 0.0273 -0.0716 -0.0557 0.0435 69 N6 2py -0.1001 -0.4117 0.0209 -0.1403 -0.5528 -0.1901 0.3555 -0.4773 -0.8170 0.6241 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2520 0.3191 0.7278 0.7521 0.8813 0.9477 1.0886 1.1283 1.1545 1.1701 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0040 -0.0155 0.0143 0.0123 0.0074 0.0017 0.0000 -0.0004 -0.0057 -0.0024 2 FE1 2py 0.0296 -0.1139 0.1074 0.0921 0.0557 0.0126 0.0002 -0.0028 -0.0431 -0.0181 3 FE1 2py 0.0255 -0.1104 -0.0658 -0.0552 -0.0255 0.0093 -0.0047 -0.0065 0.0222 0.0129 4 FE1 2py 0.3847 2.1576 0.4751 0.0053 -0.0596 -0.2856 0.4358 0.0078 -0.0485 0.0831 5 FE1 2py -0.6738 1.2458 -0.5928 -0.1747 -0.3108 0.0873 -0.4622 -0.0638 0.3536 0.1757 6 FE1 3d2- -0.0585 0.0180 -0.0694 0.0411 -0.3027 0.4189 0.1453 -0.0480 0.0222 -0.2618 7 FE1 3d2- -0.0188 -0.0111 0.2383 0.0185 0.6699 -0.8506 -0.2642 0.1090 -0.0645 0.5371 8 FE1 3d2- 1.0747 -0.4030 -0.0463 -0.1567 -1.0506 1.0423 -0.1113 0.1470 -0.4959 -0.4958 9 FE1 3d1- -0.0455 0.0223 -0.1669 -0.1756 0.2190 -0.1858 0.2106 0.0344 0.1766 -0.3775 10 FE1 3d1- -0.0167 0.0326 0.4835 0.4455 -0.3403 0.3911 -0.4266 -0.1034 -0.3786 0.7516 11 FE1 3d1- 0.5273 -2.2346 -0.8740 -0.4377 0.3347 -0.6110 0.0890 -0.0378 0.5615 -0.1728 12 FE1 4f3- 0.0003 -0.0001 -0.0005 0.0000 -0.0004 -0.0004 0.0009 0.0076 -0.0014 -0.0003 13 FE1 4f2- 0.0024 -0.0026 -0.0015 -0.0002 -0.0020 0.0009 -0.0006 0.0027 0.0027 0.0008 14 FE1 4f1- 0.0009 -0.0028 -0.0011 -0.0025 0.0015 0.0013 -0.0008 -0.0006 0.0013 0.0005 15 FE2 2py 0.0050 0.0148 -0.0112 0.0159 0.0080 -0.0025 -0.0014 -0.0001 -0.0065 -0.0013 16 FE2 2py 0.0368 0.1087 -0.0843 0.1192 0.0602 -0.0186 -0.0104 -0.0009 -0.0495 -0.0098 17 FE2 2py 0.0395 0.1095 0.0534 -0.0736 -0.0257 -0.0052 0.0077 -0.0088 0.0392 0.0084 18 FE2 2py 0.1407 -2.1994 -0.4853 0.1159 -0.0873 0.3304 0.3839 0.0184 -0.1015 0.0909 19 FE2 2py -0.7359 -1.1515 0.5515 -0.3477 -0.3658 -0.0780 -0.3334 -0.0237 0.1197 -0.3390 20 FE2 3d2- -0.1150 -0.0001 0.0833 0.0284 -0.3362 -0.3747 0.1391 -0.0579 0.0255 -0.0009 21 FE2 3d2- -0.0802 -0.0056 -0.1750 0.0073 0.7411 0.7405 -0.2199 0.1243 -0.0360 0.0799 22 FE2 3d2- 1.4121 0.1644 -0.0501 -0.1144 -1.1049 -0.9401 0.0436 0.0749 0.1788 -0.2250 23 FE2 3d1- 0.1081 0.0257 -0.1326 0.2360 -0.2317 -0.1665 -0.0843 -0.0290 -0.0017 -0.1561 24 FE2 3d1- 0.0813 0.0562 0.2904 -0.5094 0.3706 0.3908 0.0996 0.1067 -0.0595 0.2709 25 FE2 3d1- -0.5570 -2.3232 -0.7084 0.6259 -0.4007 -0.5662 0.1560 -0.0040 0.1037 -0.1040 26 FE2 4f3- -0.0001 0.0002 -0.0004 0.0005 -0.0003 -0.0002 0.0008 0.0076 0.0007 0.0006 27 FE2 4f2- -0.0025 -0.0024 -0.0014 0.0006 0.0018 0.0009 0.0003 -0.0027 -0.0022 -0.0009 28 FE2 4f1- 0.0013 0.0028 0.0005 -0.0029 0.0013 -0.0013 0.0005 -0.0005 0.0022 -0.0039 29 H23 1s -0.0063 -0.0247 0.0513 0.3615 0.1007 -0.0501 -1.4230 0.1909 0.3941 -0.6448 30 H23 1s 0.9330 -0.1763 -0.0880 -0.4349 0.2804 0.0950 3.5340 -0.3353 -1.1074 1.5736 31 O1 2py -0.0056 0.0101 0.0189 0.1815 -0.1215 0.0069 0.0030 -0.2133 -0.0010 -0.0198 32 O1 2py -0.0399 0.0217 -0.0196 -0.1971 0.1039 -0.0057 -0.0319 0.2048 0.0471 0.0422 33 O1 2py -0.1597 0.0085 0.0458 0.2409 1.0644 -0.0355 0.3139 -0.3948 -0.0059 0.2671 34 O1 3d2- 0.0078 0.0000 0.0038 0.0303 -0.0615 0.0027 -0.0009 -0.0213 -0.0120 0.0028 35 O1 3d1- -0.0006 0.0084 -0.0223 0.0044 -0.0026 -0.0565 0.0012 0.0004 -0.0014 -0.0016 36 O23 1s 0.1110 -0.0095 0.0135 0.0150 0.0068 -0.0154 -0.2484 -0.0430 0.0129 0.0639 37 O23 1s -1.5767 0.0917 0.0605 0.3999 0.1745 -0.0084 -0.4105 0.0329 0.2684 -0.2544 38 O23 2px 0.0457 -0.0126 -0.0324 -0.2751 0.2139 -0.0084 -0.2728 -1.1028 0.1579 -0.2672 39 O23 2px 0.0124 -0.0131 -0.0023 0.2181 -0.2388 0.0232 0.5856 1.6960 -0.2161 0.1825 40 O23 2px 2.0020 -0.3060 -0.0697 -0.3243 -0.8498 0.0769 0.9661 -1.0964 -0.2907 0.1574 41 O23 2py 0.0860 -0.0191 -0.0179 -0.0251 0.0070 0.0090 -0.0845 0.6969 0.3800 -0.3358 42 O23 2py -0.0092 -0.0154 -0.0531 -0.2170 0.0104 0.0134 0.4087 -0.9410 -0.4024 0.1725 43 O23 2py 2.8223 -0.2446 -0.0497 0.0390 0.5542 0.0451 2.6495 0.4840 -0.8575 0.8051 44 O23 2pz 0.0034 0.2341 -0.0803 -0.0070 0.0172 0.1557 0.0443 0.0236 -0.0493 -0.2979 45 O23 2pz 0.0294 0.6996 -0.0358 -0.0009 -0.0122 -0.1625 0.0746 -0.0339 0.2719 -0.0206 46 O23 2pz 0.1887 1.2142 -0.8260 0.1162 0.0161 -1.1879 0.0292 -0.0223 0.1560 0.1472 47 O23 3d2- -0.0108 -0.0021 0.0155 0.0991 -0.0404 -0.0060 -0.2250 0.0056 0.0057 -0.0591 48 O23 3d1- 0.0036 -0.0111 0.0408 0.0004 -0.0046 -0.0540 -0.0277 -0.0021 -0.0255 0.1429 49 O23 3d0 0.0160 -0.0016 -0.0011 -0.0239 0.0715 -0.0006 0.0941 0.0104 -0.0527 0.0895 50 O23 3d1+ 0.0029 -0.0213 0.0519 -0.0067 0.0011 0.0487 -0.0193 0.0007 -0.0451 0.0697 51 O23 3d2+ 0.0154 0.0035 -0.0041 -0.0171 -0.0624 0.0065 0.1239 -0.0663 -0.0304 0.0310 52 N12 1s -0.0683 0.0780 0.1207 0.0832 0.0521 -0.0022 0.0340 -0.0108 -0.0173 -0.0238 53 N12 2px -0.0476 0.0108 -0.3917 -0.2771 -0.1122 -0.1229 -0.2160 0.0107 -0.0557 0.1764 54 N12 2px -0.0138 -0.1832 0.4138 0.2596 0.3965 -0.3224 0.2551 -0.0548 0.0759 0.0755 55 N12 2py -0.0258 0.0533 -0.4666 -0.3263 -0.2422 -0.0654 -0.2810 0.0726 -0.0261 0.2096 56 N12 2py 0.5626 -0.1104 1.0555 0.6486 0.3513 -0.1524 0.2348 -0.1223 -0.2680 -0.0200 57 N12 2pz -0.1113 0.0735 -0.4609 -0.2620 -0.2111 0.1134 -0.1836 0.0377 0.1338 0.4213 58 N12 2pz 0.1837 0.5421 0.9597 0.5512 0.1929 0.0943 0.2456 0.0334 -0.4045 -0.1520 59 N3 2py 0.0255 0.0218 0.1278 0.0907 -0.0210 0.0991 0.0872 -0.0828 0.8298 0.2920 60 N3 2py 0.2604 0.1023 0.1189 0.0666 -0.1617 0.1612 -0.1415 0.1669 -0.8940 -0.3566 61 N45 1s -0.0763 -0.0766 -0.0929 0.1104 0.0504 0.0037 0.0228 -0.0126 -0.0068 0.0186 62 N45 2px -0.0671 0.0073 0.3207 -0.3906 -0.1047 0.0903 -0.1884 0.0497 -0.2228 -0.1684 63 N45 2px -0.1622 0.2842 -0.3257 0.3501 0.4151 0.3082 0.1704 -0.0558 0.0018 0.2032 64 N45 2py -0.0522 -0.0642 0.3815 -0.4562 -0.2419 0.0411 -0.1754 0.0865 0.1272 -0.1739 65 N45 2py 0.4828 0.0296 -0.8428 0.8875 0.3605 0.1604 0.1835 -0.1479 -0.1342 0.1700 66 N45 2pz 0.1203 0.0722 -0.4064 0.3997 0.2152 0.1268 0.0363 -0.0339 -0.1038 0.0016 67 N45 2pz -0.2100 0.6135 0.7841 -0.7789 -0.1896 0.0659 -0.2203 -0.0072 0.0868 -0.0859 68 N6 2py 0.0248 -0.0248 -0.0849 0.1024 -0.0269 -0.0645 0.0503 -0.0355 0.1087 -0.0381 69 N6 2py 0.3569 -0.1941 -0.1381 0.1402 -0.1819 -0.1851 -0.0345 0.0943 0.0008 -0.0335 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2252 1.2315 1.2532 1.2716 1.2757 1.2899 1.2999 1.3262 1.3310 2.0560 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0100 0.0023 0.0050 0.0014 0.0025 -0.0096 0.0007 0.0104 -0.0338 0.0033 2 FE1 2py -0.0766 0.0174 0.0383 0.0113 0.0188 -0.0736 0.0056 0.0802 -0.2593 0.0260 3 FE1 2py 0.0654 -0.0183 -0.0491 -0.0379 -0.0094 0.0848 -0.0110 -0.1091 0.2007 -0.0269 4 FE1 2py -0.1496 0.0669 0.2900 0.5346 -0.1055 -0.3332 0.0432 1.1528 0.0023 -0.0642 5 FE1 2py 0.1361 0.0914 0.1465 0.0532 -0.1245 0.1383 0.0732 -0.1586 -0.2355 -0.0247 6 FE1 3d2- 0.0468 0.0724 -0.0279 0.0890 0.0209 0.0161 -0.0404 0.0593 -0.0591 -0.0125 7 FE1 3d2- -0.0630 -0.1717 0.0045 -0.2904 -0.0338 0.0254 0.0884 -0.2910 0.3019 0.0486 8 FE1 3d2- 0.1832 0.0575 -0.5657 0.3184 0.5014 -0.5199 -0.1393 -0.0736 -0.6279 0.1151 9 FE1 3d1- -0.0763 -0.0046 0.0617 -0.0097 -0.0266 -0.0912 -0.0343 0.0286 -0.0980 0.0331 10 FE1 3d1- 0.2746 0.0054 -0.2443 -0.0717 0.0732 0.3522 0.0503 -0.2877 0.4475 -0.0589 11 FE1 3d1- -0.1889 -0.0351 0.3521 -0.6561 -0.3005 0.1756 -0.1127 -0.5475 -0.3141 0.1377 12 FE1 4f3- 0.0015 -0.0007 0.0010 0.0002 -0.0022 0.0034 0.0005 0.0000 -0.0016 0.0037 13 FE1 4f2- 0.0020 -0.0022 -0.0022 -0.0056 0.0009 -0.0029 -0.0002 -0.0127 0.0076 0.0067 14 FE1 4f1- 0.0062 0.0031 -0.0017 0.0011 -0.0002 0.0043 -0.0002 -0.0038 0.0108 0.0026 15 FE2 2py -0.0088 0.0012 0.0027 0.0006 0.0030 -0.0086 0.0009 0.0120 -0.0319 0.0036 16 FE2 2py -0.0678 0.0087 0.0205 0.0040 0.0232 -0.0661 0.0071 0.0916 -0.2454 0.0283 17 FE2 2py 0.0532 0.0041 -0.0023 0.0316 -0.0318 0.0700 -0.0157 -0.0352 0.2236 -0.0287 18 FE2 2py -0.1081 -0.1393 -0.1623 -0.5740 0.2158 -0.1899 0.1324 -0.8711 -0.7866 -0.0660 19 FE2 2py 0.0532 -0.2224 -0.2202 -0.0311 0.0569 0.1134 0.1182 0.3118 -0.0791 -0.0260 20 FE2 3d2- 0.2480 0.2470 0.0082 -0.0741 -0.0056 -0.0115 -0.0829 -0.0093 -0.1471 -0.0094 21 FE2 3d2- -0.3641 -0.4034 -0.0069 0.2321 -0.0046 0.0221 0.1507 0.0482 0.5141 0.0458 22 FE2 3d2- -0.2045 0.5944 0.7048 -0.2409 -0.3139 -0.4113 -0.4186 0.3283 -0.4515 0.1182 23 FE2 3d1- -0.4003 -0.2514 0.0739 0.0063 -0.0529 0.1868 0.0653 -0.0625 0.1999 -0.0357 24 FE2 3d1- 0.5943 0.3391 -0.1793 -0.0930 0.1695 -0.4883 -0.0611 0.1002 -0.6974 0.0593 25 FE2 3d1- -0.4778 0.1134 0.4417 -0.6703 -0.1763 0.0810 -0.0282 -0.6532 -0.0771 -0.1362 26 FE2 4f3- -0.0010 0.0016 -0.0022 -0.0001 -0.0021 0.0035 0.0004 0.0003 -0.0011 0.0036 27 FE2 4f2- -0.0022 0.0008 -0.0004 -0.0027 0.0014 0.0042 0.0002 -0.0049 -0.0139 -0.0063 28 FE2 4f1- 0.0028 0.0013 -0.0008 -0.0016 -0.0009 0.0051 -0.0002 -0.0038 0.0110 0.0026 29 H23 1s 0.1984 0.1804 -0.0211 0.0695 -0.0044 -0.2542 -0.2189 0.2035 -0.6560 0.0143 30 H23 1s -1.0961 -0.4869 0.3476 -0.1929 0.2556 -0.3412 0.9658 0.3073 -0.5878 0.3534 31 O1 2py -0.0541 -0.0590 0.0501 -0.1021 0.0754 -0.8957 -0.0039 -0.1221 0.2965 -0.0112 32 O1 2py 0.1188 0.0374 -0.1023 0.1500 -0.1594 1.3607 -0.0129 0.1519 -0.3571 0.0267 33 O1 2py -0.0729 -0.1047 0.0995 -0.1434 0.2651 -0.2636 0.2195 -0.2222 0.7814 0.0107 34 O1 3d2- -0.0041 0.0065 0.0002 0.0053 0.0025 0.0708 -0.0025 0.0000 0.0019 -0.0336 35 O1 3d1- 0.0070 -0.0035 0.0244 -0.0007 -0.0076 0.0012 -0.0008 0.0103 0.0042 0.0017 36 O23 1s -0.0341 -0.0899 -0.0261 0.0111 -0.0445 0.2487 0.0133 -0.0512 0.1653 -0.9313 37 O23 1s 0.2914 0.1002 -0.0733 -0.0059 -0.0374 0.1790 0.0106 -0.1079 0.3303 -1.4334 38 O23 2px 0.3363 0.1365 -0.0980 0.0092 -0.1079 0.2746 -0.1047 -0.1416 0.3672 0.0110 39 O23 2px -0.4819 -0.0221 0.2117 -0.0238 0.2282 -0.8750 0.1847 0.4156 -1.1611 -0.0083 40 O23 2px -0.2749 0.0400 0.2408 -0.0678 0.4328 -0.4822 -0.1830 0.1772 -0.5195 0.3675 41 O23 2py 0.5670 0.2482 -0.1247 -0.0161 -0.0364 0.0877 -0.2145 -0.3067 0.8344 0.0323 42 O23 2py -0.7245 -0.1399 0.2620 0.0210 0.1552 -0.6197 0.3033 0.7881 -2.2098 0.0437 43 O23 2py -0.4275 0.0394 0.1405 -0.1213 0.0013 -0.2637 0.4858 -0.0715 0.2559 0.1357 44 O23 2pz -0.1008 -0.2642 -0.3430 -0.6390 0.2057 0.1053 0.0680 -1.0336 -0.3860 -0.0007 45 O23 2pz -0.2478 0.2836 0.7969 1.4225 -0.4676 -0.1498 -0.0999 2.1061 0.8791 0.0013 46 O23 2pz -0.0554 0.1303 0.2765 -1.4573 -0.3035 0.1965 -0.1919 -0.4879 -0.2396 0.0040 47 O23 3d2- -0.0320 0.0057 0.0032 0.0141 -0.0053 -0.0097 -0.0062 0.0295 -0.0990 0.8979 48 O23 3d1- 0.1030 0.0704 -0.0607 -0.1036 0.0309 -0.0137 -0.0059 -0.1523 -0.0926 -0.0103 49 O23 3d0 -0.0485 -0.0397 0.0052 -0.0134 0.0062 0.0084 0.0413 -0.0540 0.1692 0.4542 50 O23 3d1+ 0.0902 0.0078 -0.0162 -0.0563 0.0286 -0.0065 0.0040 -0.1120 -0.0638 0.0205 51 O23 3d2+ 0.0175 0.0073 -0.0133 0.0011 -0.0294 0.0937 0.0100 -0.0248 0.0696 0.8681 52 N12 1s -0.0004 0.0013 -0.0096 -0.0010 0.0015 0.0223 -0.0042 0.0079 0.0265 -0.0008 53 N12 2px -0.3943 0.4484 -0.5025 0.0645 0.9257 0.0070 -0.1362 0.1294 0.1495 0.0135 54 N12 2px 0.1953 -0.3057 0.5286 -0.1015 -0.8958 0.2550 0.1257 0.0193 0.1213 -0.0600 55 N12 2py 0.2842 -0.0528 0.2510 0.4386 -0.1935 -0.1278 0.7808 -0.3589 -0.1008 0.0068 56 N12 2py -0.1699 0.0109 -0.2954 -0.4587 0.1808 0.2274 -0.7085 0.3078 0.3388 -0.0070 57 N12 2pz 0.0146 -0.3009 0.1240 -0.5755 -0.4275 -0.0371 -0.7216 0.1894 -0.0284 0.0256 58 N12 2pz -0.0037 0.1771 -0.2251 0.6711 0.4588 -0.1326 0.6240 0.1036 0.2835 -0.0870 59 N3 2py -0.1648 0.0645 0.1512 0.0101 0.1231 0.0496 0.0933 -0.1047 -0.0769 0.0121 60 N3 2py 0.2355 -0.0693 -0.3683 -0.0202 0.0164 -0.1792 -0.1439 0.0078 -0.0166 -0.0065 61 N45 1s 0.0116 0.0220 0.0057 0.0010 -0.0040 0.0196 -0.0027 -0.0212 0.0132 -0.0007 62 N45 2px -0.0973 0.0272 1.0592 -0.1754 0.5052 0.1065 -0.1417 -0.1336 0.0958 0.0123 63 N45 2px 0.0802 -0.2061 -1.0070 0.1949 -0.3208 0.1680 0.2333 -0.1161 0.0407 -0.0590 64 N45 2py -0.2828 0.0348 -0.3642 -0.5586 -0.2888 -0.0461 0.6082 0.4009 0.1608 0.0070 65 N45 2py 0.0015 -0.0435 0.3752 0.5760 0.1800 0.1868 -0.5463 -0.5396 0.1106 -0.0082 66 N45 2pz 0.0950 0.6223 0.3522 -0.7356 -0.0042 0.1068 0.4625 0.2360 0.0908 -0.0240 67 N45 2pz 0.1963 -0.4523 -0.4600 0.8307 0.0587 -0.0444 -0.3728 0.1849 -0.1368 0.0844 68 N6 2py 0.4559 -0.5937 -0.0401 -0.1623 0.4600 0.0564 0.1864 0.3251 0.0077 0.0128 69 N6 2py -0.4213 0.5820 0.2669 0.1570 -0.4856 -0.1556 -0.2705 -0.1791 -0.0022 -0.0054 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.1089 2.1199 2.2391 2.2463 2.4379 2.4933 2.5723 2.5751 2.9390 5.1248 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0240 -0.0218 -0.0728 0.0396 0.0635 -0.0656 -0.0891 0.0392 0.0214 -0.0001 2 FE1 2py -0.1904 -0.1722 -0.5803 0.3156 0.5101 -0.5293 -0.7216 0.3169 0.1764 -0.0006 3 FE1 2py 0.2262 0.1970 0.7299 -0.3864 -0.6861 0.6763 0.8390 -0.4089 -0.1460 0.0019 4 FE1 2py -0.2554 0.0344 -1.1191 0.2182 1.3536 -0.5613 -0.0267 0.0120 -0.6936 -0.0107 5 FE1 2py -0.0959 0.0071 -0.3217 0.0649 0.3111 -0.1882 -0.0615 -0.0494 -0.0996 -0.0024 6 FE1 3d2- -0.0381 -0.0380 -0.0676 0.0658 -0.0032 0.0165 0.0867 -0.0137 -0.0281 0.0030 7 FE1 3d2- 0.0999 0.0772 0.2136 -0.1820 -0.0547 -0.0330 -0.3461 0.0987 0.1996 -0.0042 8 FE1 3d2- 0.1484 -0.0096 0.3557 -0.2217 -0.1315 0.1457 0.1424 -0.1826 0.2221 -0.0068 9 FE1 3d1- -0.0072 -0.0084 -0.0507 -0.0303 0.0813 -0.0091 0.1065 0.0182 -0.1129 -0.0017 10 FE1 3d1- 0.0428 0.0009 0.2187 0.0512 -0.2909 0.0133 -0.4588 0.0769 0.5198 0.0068 11 FE1 3d1- -0.0122 -0.2066 0.2869 -0.0342 -0.6209 0.3452 0.1147 0.0443 0.2357 0.0083 12 FE1 4f3- 0.0036 0.0027 -0.0027 0.0019 -0.0010 0.0011 0.0003 -0.0003 0.0002 0.4594 13 FE1 4f2- 0.0052 -0.0018 0.0167 -0.0124 -0.0115 0.0015 -0.0294 0.0062 0.0501 0.4487 14 FE1 4f1- 0.0015 -0.0045 0.0084 0.0005 -0.0120 -0.0007 -0.0139 0.0082 0.0352 -0.7564 15 FE2 2py 0.0221 -0.0244 0.0658 0.0511 -0.0642 -0.0667 0.0341 0.0886 0.0209 0.0011 16 FE2 2py 0.1755 -0.1934 0.5254 0.4086 -0.5172 -0.5392 0.2771 0.7188 0.1727 0.0103 17 FE2 2py -0.2099 0.2227 -0.6639 -0.5058 0.6954 0.6916 -0.2956 -0.8627 -0.1373 -0.0150 18 FE2 2py 0.2582 0.0068 1.0676 0.4014 -1.3450 -0.5876 0.0308 -0.0130 -0.7279 0.0093 19 FE2 2py 0.0979 0.0057 0.3051 0.1152 -0.3043 -0.2027 0.0851 -0.0039 -0.1180 0.0128 20 FE2 3d2- 0.0375 -0.0444 0.0625 0.0768 -0.0011 0.0171 -0.0561 -0.0768 -0.0341 -0.0002 21 FE2 3d2- -0.0973 0.0893 -0.1881 -0.2138 0.0564 -0.0370 0.1744 0.3245 0.2081 0.0028 22 FE2 3d2- -0.1428 -0.0086 -0.2887 -0.2770 0.1095 0.1759 0.0213 -0.2283 0.2375 -0.0037 23 FE2 3d1- -0.0084 0.0127 -0.0626 0.0201 0.0860 0.0108 0.0928 0.0712 0.1228 -0.0028 24 FE2 3d1- 0.0432 -0.0065 0.2287 -0.0165 -0.2903 -0.0198 -0.2621 -0.3902 -0.5364 -0.0003 25 FE2 3d1- 0.0092 0.1955 0.2807 0.0801 -0.6172 -0.3322 0.1225 0.0315 -0.2393 0.0074 26 FE2 4f3- -0.0040 0.0032 0.0020 0.0027 0.0011 0.0002 0.0001 0.0002 0.0002 -0.0539 27 FE2 4f2- 0.0057 0.0006 0.0151 0.0153 -0.0116 -0.0026 -0.0145 -0.0229 -0.0483 0.0025 28 FE2 4f1- -0.0018 -0.0042 -0.0081 -0.0008 0.0117 -0.0003 0.0032 0.0150 0.0348 0.1117 29 H23 1s 0.0060 0.1009 0.0073 -0.1125 0.0111 -0.5011 0.4572 -1.1043 0.6259 -0.0067 30 H23 1s -0.0098 -0.1678 0.0694 -0.6118 -0.0304 0.9649 -0.0366 0.0810 0.1831 -0.0455 31 O1 2py 0.0026 0.0492 0.0034 -0.0332 -0.0004 -0.0721 -0.0021 0.0066 -0.0912 -0.0035 32 O1 2py -0.0081 -0.1545 -0.0070 0.0556 0.0006 0.2354 -0.0014 -0.0010 0.3080 0.0076 33 O1 2py 0.0019 0.1171 -0.0077 0.0497 -0.0004 0.2660 -0.0568 0.1409 0.0499 0.0005 34 O1 3d2- -0.0124 -0.3598 0.0563 -0.7520 0.0043 -0.4731 -0.0187 0.0529 -0.3223 -0.0021 35 O1 3d1- 0.1330 -0.0029 -0.6604 -0.0527 -0.7507 -0.0026 -0.0407 -0.0219 -0.0017 0.0030 36 O23 1s 0.0346 0.6979 -0.1061 1.0608 0.0304 -0.9351 0.1553 -0.3269 -2.4921 0.0116 37 O23 1s 0.0514 1.0279 -0.1937 1.9626 0.0552 -2.1706 0.1194 -0.2181 -4.4659 0.0314 38 O23 2px -0.0049 -0.1124 -0.0084 0.0919 -0.0013 -0.0276 -0.0911 0.2157 0.1593 0.0203 39 O23 2px 0.0130 0.2424 0.0215 -0.2191 0.0053 -0.1692 0.3354 -0.7951 -0.6109 -0.0478 40 O23 2px -0.0011 0.0092 0.0443 -0.2528 -0.0293 0.3991 0.0266 -0.0754 0.2655 -0.0054 41 O23 2py -0.0043 -0.0787 -0.0115 0.1197 0.0000 -0.1751 -0.1619 0.3835 0.1070 0.0051 42 O23 2py 0.0075 0.1297 0.0281 -0.2707 0.0018 0.1631 0.5775 -1.3750 -0.4584 -0.0220 43 O23 2py -0.0083 -0.1833 0.0638 -0.6063 -0.0263 1.1717 -0.0723 0.1604 0.5582 -0.0389 44 O23 2pz 0.0085 -0.0011 0.0908 0.0073 -0.1323 0.0001 -0.2384 -0.1038 -0.0030 -0.0154 45 O23 2pz -0.1559 0.0096 -0.7004 -0.0549 0.8399 0.0033 0.7756 0.3434 0.0145 0.0273 46 O23 2pz -0.4018 0.0024 -1.0609 -0.0908 0.7462 0.0387 -0.2805 -0.1015 0.0277 -0.0192 47 O23 3d2- -0.0229 -0.1953 -0.0052 0.0717 -0.0053 0.5711 -0.2118 0.5197 -0.8714 -0.0022 48 O23 3d1- -0.8696 0.0339 -0.4860 -0.0383 0.2270 0.0008 0.9633 0.4095 0.0124 0.0039 49 O23 3d0 -0.0424 -0.8665 -0.0500 0.5063 0.0115 -0.3062 0.3411 -0.8205 0.0287 0.0050 50 O23 3d1+ 1.0638 -0.0396 -0.4461 -0.0328 0.5859 0.0036 0.5879 0.2549 0.0088 -0.0070 51 O23 3d2+ 0.0193 0.8537 0.0140 -0.1337 0.0029 -0.6804 0.1063 -0.2589 0.1885 -0.0063 52 N12 1s 0.0010 0.0009 0.0026 -0.0009 -0.0004 -0.0019 -0.0053 0.0017 0.0101 -0.0092 53 N12 2px 0.0305 0.0099 -0.0328 0.0043 0.0332 -0.0245 -0.0496 0.0104 0.0289 0.0042 54 N12 2px -0.1052 -0.0606 -0.0598 0.0991 -0.0280 -0.0473 -0.0355 0.0701 -0.0739 -0.0086 55 N12 2py -0.0140 -0.0260 0.0014 0.0173 0.0345 -0.0534 -0.0877 0.0253 0.0389 -0.0010 56 N12 2py 0.0441 0.0714 0.0426 -0.0644 -0.0733 0.0744 -0.0666 -0.0146 0.1110 0.0022 57 N12 2pz -0.0011 -0.0384 -0.0154 0.0182 0.0335 -0.0360 -0.0703 0.0174 0.0410 -0.0038 58 N12 2pz 0.0360 0.1550 -0.0478 -0.0248 0.2162 -0.1329 -0.0306 -0.0011 -0.1400 0.0062 59 N3 2py 0.0175 -0.0070 0.0034 0.0119 -0.0202 -0.0034 -0.0009 0.0031 -0.0054 -0.0002 60 N3 2py 0.0246 0.0477 0.1191 -0.1419 0.0080 0.0733 -0.0033 -0.0663 0.1192 -0.0044 61 N45 1s -0.0008 0.0006 -0.0023 -0.0009 -0.0003 -0.0024 0.0022 0.0050 0.0100 -0.0157 62 N45 2px -0.0294 0.0114 0.0328 0.0096 -0.0345 -0.0240 0.0277 0.0418 0.0296 -0.0014 63 N45 2px 0.0975 -0.0648 0.0307 0.1088 0.0381 -0.0582 -0.0243 0.0762 -0.0777 0.0010 64 N45 2py 0.0119 -0.0273 -0.0045 0.0171 -0.0340 -0.0533 0.0431 0.0796 0.0400 -0.0018 65 N45 2py -0.0396 0.0759 -0.0332 -0.0690 0.0716 0.0717 0.0571 0.0402 0.1138 0.0018 66 N45 2pz 0.0034 0.0361 -0.0110 -0.0206 0.0340 0.0396 -0.0369 -0.0618 -0.0407 0.0020 67 N45 2pz 0.0202 -0.1479 -0.0533 0.0164 0.2132 0.1197 -0.0262 -0.0157 0.1357 -0.0031 68 N6 2py -0.0198 -0.0054 -0.0057 0.0110 0.0211 -0.0038 -0.0019 0.0033 -0.0052 -0.0002 69 N6 2py -0.0172 0.0471 -0.0883 -0.1581 -0.0127 0.0802 0.0482 -0.0449 0.1232 0.0010 Orbital 61 62 63 64 65 66 67 68 69 Energy 5.1382 5.1392 5.1425 5.1663 5.2276 5.5968 5.6358 40.3472 40.4032 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0011 -0.0005 0.0002 -0.0001 0.0031 -0.0004 0.0032 0.3246 1.2004 2 FE1 2py -0.0099 -0.0056 0.0017 -0.0009 0.0293 -0.0040 0.0312 0.2056 0.7685 3 FE1 2py 0.0157 0.0129 -0.0010 -0.0168 -0.0343 -0.0019 -0.0483 -0.1024 -0.4075 4 FE1 2py -0.0578 -0.0038 0.0418 0.2449 -0.0994 0.2570 0.1643 -0.0632 0.2614 5 FE1 2py -0.0094 -0.0056 0.0056 0.0007 -0.0113 0.2146 -0.0756 -0.0206 0.0685 6 FE1 3d2- -0.0025 -0.0002 0.0011 0.0103 -0.0083 0.0020 0.0079 -0.0006 -0.0009 7 FE1 3d2- 0.0121 -0.0053 -0.0105 -0.0519 0.0552 0.0028 -0.0637 0.0084 0.0069 8 FE1 3d2- 0.0105 -0.0022 -0.0133 -0.0339 -0.0136 -0.0736 0.3417 0.0065 -0.0620 9 FE1 3d1- -0.0061 -0.0010 0.0031 0.0185 -0.0154 -0.0005 0.0102 -0.0034 -0.0003 10 FE1 3d1- 0.0161 -0.0034 -0.0140 -0.0860 0.0939 0.0200 -0.0859 0.0265 0.0064 11 FE1 3d1- 0.0284 0.0068 -0.0125 -0.0986 0.0307 -0.4663 0.2566 0.0330 -0.1024 12 FE1 4f3- 0.3542 -0.5592 -0.5646 0.1766 -0.0299 0.0028 -0.0032 0.0000 0.0000 13 FE1 4f2- -0.3632 0.1205 0.2500 0.6823 -0.3496 0.0231 -0.0159 -0.0013 0.0001 14 FE1 4f1- 0.1287 -0.2304 -0.1335 0.5035 -0.2936 0.0194 0.0061 -0.0018 0.0001 15 FE2 2py 0.0001 0.0001 -0.0002 -0.0031 0.0004 0.0010 0.0031 1.2002 -0.3256 16 FE2 2py 0.0010 0.0008 -0.0014 -0.0261 0.0099 0.0106 0.0298 0.7676 -0.2105 17 FE2 2py -0.0029 -0.0023 0.0021 0.0372 -0.0165 -0.0092 -0.0480 -0.4038 0.1174 18 FE2 2py 0.0365 0.0181 -0.0224 -0.1387 -0.2327 -0.2196 0.2128 0.1939 -0.1866 19 FE2 2py -0.0058 0.0029 -0.0009 0.0040 -0.0122 -0.2197 -0.0235 0.0488 -0.0523 20 FE2 3d2- -0.0017 -0.0002 -0.0015 -0.0046 -0.0140 -0.0001 0.0086 -0.0011 -0.0001 21 FE2 3d2- 0.0008 -0.0002 0.0014 0.0107 0.0757 -0.0162 -0.0628 0.0102 0.0038 22 FE2 3d2- 0.0028 0.0044 0.0116 0.0342 0.0139 0.1431 0.3208 -0.0503 0.0367 23 FE2 3d1- -0.0028 -0.0035 0.0002 0.0060 0.0244 -0.0028 -0.0105 0.0020 0.0028 24 FE2 3d1- 0.0085 0.0098 -0.0021 -0.0117 -0.1272 0.0378 0.0807 -0.0189 -0.0197 25 FE2 3d1- 0.0213 0.0130 -0.0059 -0.0622 -0.0803 -0.5105 -0.1523 0.0717 -0.0803 26 FE2 4f3- -0.3232 0.5451 -0.7689 0.0612 0.0242 0.0030 0.0025 0.0000 0.0000 27 FE2 4f2- 0.3405 0.2411 0.0908 0.4923 0.7571 0.0315 0.0126 0.0008 0.0012 28 FE2 4f1- 0.7109 0.5142 0.0402 -0.0376 -0.4627 -0.0187 0.0097 -0.0008 -0.0016 29 H23 1s 0.0082 0.0032 0.0000 0.0082 -0.0181 0.0092 0.0816 -0.0308 -0.0176 30 H23 1s 0.0508 0.0239 -0.0037 0.0523 -0.1149 -0.0001 0.0333 -0.0673 -0.0387 31 O1 2py 0.0110 0.0027 -0.0150 0.0049 0.0005 0.0017 0.0153 0.0002 0.0001 32 O1 2py -0.0204 -0.0068 0.0277 -0.0191 0.0282 -0.0044 -0.0419 -0.0056 -0.0032 33 O1 2py 0.0111 -0.0002 -0.0227 -0.0112 0.0524 -0.0208 -0.1814 -0.0257 -0.0147 34 O1 3d2- 0.0041 0.0022 -0.0052 0.0080 -0.0175 0.0004 0.0033 0.0031 0.0018 35 O1 3d1- 0.0011 0.0083 0.0002 -0.0042 -0.0010 0.0058 -0.0005 0.0029 -0.0051 36 O23 1s -0.0437 0.0132 0.0251 0.1174 -0.3692 -0.0148 -0.1325 -0.0025 -0.0014 37 O23 1s -0.0923 0.0200 0.0479 0.2098 -0.6731 -0.0461 -0.4283 0.0855 0.0491 38 O23 2px -0.0142 -0.0080 -0.0225 -0.0189 0.0545 -0.0032 -0.0325 0.0180 0.0104 39 O23 2px 0.0290 0.0246 0.0505 0.0806 -0.2342 0.0141 0.1398 -0.0542 -0.0311 40 O23 2px 0.0157 0.0057 -0.0321 0.0156 -0.0284 0.0350 0.3622 -0.0249 -0.0145 41 O23 2py -0.0050 -0.0081 0.0088 -0.0365 0.0953 -0.0026 -0.0267 0.0317 0.0182 42 O23 2py 0.0135 0.0280 -0.0100 0.1277 -0.3498 0.0160 0.1596 -0.1050 -0.0603 43 O23 2py 0.0473 0.0109 0.0054 -0.0105 0.0585 0.0218 0.2634 -0.0946 -0.0543 44 O23 2pz 0.0055 -0.0117 -0.0145 -0.0596 -0.0195 -0.0216 0.0023 -0.0011 0.0020 45 O23 2pz -0.0408 0.0185 0.0490 0.2421 0.0810 0.1229 -0.0132 -0.0329 0.0574 46 O23 2pz -0.0012 -0.0080 0.0131 0.0028 0.0097 0.1255 -0.0121 -0.1115 0.1940 47 O23 3d2- -0.0038 0.0034 0.0087 0.0194 -0.0614 0.0017 0.0168 -0.0068 -0.0039 48 O23 3d1- -0.0139 -0.0027 0.0155 0.0777 0.0257 0.0033 -0.0005 0.0043 -0.0075 49 O23 3d0 -0.0097 -0.0006 0.0032 0.0089 -0.0327 0.0029 0.0274 -0.0054 -0.0031 50 O23 3d1+ -0.0171 0.0023 0.0060 0.0484 0.0167 -0.0043 0.0003 -0.0009 0.0015 51 O23 3d2+ 0.0064 0.0005 0.0070 -0.0053 0.0156 -0.0007 -0.0059 0.0075 0.0043 52 N12 1s 0.0237 0.0113 -0.0046 -0.0391 -0.0041 0.9405 -1.1708 -0.0055 -0.0046 53 N12 2px 0.0031 -0.0020 -0.0030 -0.0044 0.0044 0.0509 -0.0553 0.0005 0.0057 54 N12 2px -0.0093 0.0093 0.0152 0.0194 -0.0003 -0.0523 -0.0261 0.0077 0.0156 55 N12 2py 0.0038 0.0028 -0.0005 -0.0141 0.0070 0.0733 -0.0885 0.0033 0.0087 56 N12 2py -0.0004 -0.0079 -0.0046 0.0142 0.0159 0.0314 -0.0285 -0.0087 -0.0035 57 N12 2pz 0.0055 0.0004 -0.0018 -0.0079 0.0057 0.0676 -0.0660 0.0026 0.0073 58 N12 2pz -0.0189 -0.0023 0.0066 0.0542 -0.0171 0.0649 -0.0379 -0.0120 0.0323 59 N3 2py 0.0024 -0.0019 -0.0024 -0.0019 -0.0006 -0.0076 0.0039 0.0012 -0.0005 60 N3 2py -0.0023 0.0036 0.0026 -0.0141 0.0090 0.0612 0.0084 -0.0110 -0.0152 61 N45 1s 0.0053 0.0036 -0.0019 0.0419 0.0304 -1.1649 -0.9479 -0.0068 -0.0024 62 N45 2px -0.0033 0.0011 -0.0040 0.0012 0.0066 -0.0614 -0.0434 0.0051 -0.0024 63 N45 2px 0.0092 -0.0079 0.0096 -0.0170 -0.0154 0.0452 -0.0383 0.0173 -0.0011 64 N45 2py 0.0000 -0.0029 0.0026 0.0071 0.0141 -0.0872 -0.0688 0.0092 -0.0016 65 N45 2py 0.0022 0.0064 -0.0110 -0.0200 0.0032 -0.0464 -0.0293 -0.0074 -0.0057 66 N45 2pz -0.0032 -0.0012 0.0004 -0.0043 -0.0095 0.0797 0.0504 -0.0076 0.0015 67 N45 2pz -0.0040 -0.0010 0.0013 0.0359 0.0444 0.0727 0.0236 -0.0217 0.0267 68 N6 2py 0.0000 0.0024 -0.0017 0.0029 0.0013 0.0084 0.0024 0.0001 0.0013 69 N6 2py 0.0023 -0.0050 0.0100 0.0032 0.0151 -0.0593 0.0204 -0.0187 -0.0019 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4720 2.4941 0.4530 0.7774 1.8263 3.7870 0.0620 0.0189 0.0624 0.0310 2px 2.2743 2.1705 0.0000 0.0000 1.5219 2.3803 0.6096 0.1594 0.5946 1.1731 2pz 2.2940 2.3796 0.0000 0.0000 1.6514 3.4633 1.2342 0.7713 1.2370 0.6299 3d0 1.0190 2.0072 0.0000 0.0000 0.0017 0.0037 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0909 0.9114 0.0000 0.0000 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0392 1.3624 0.0000 0.0000 0.0041 0.0032 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2233 2.0673 0.0000 0.0000 1.9142 3.1132 1.7972 0.7789 1.7532 -0.0150 3d2- 1.6418 1.4087 0.0000 0.0000 0.0003 0.0071 0.0000 0.0000 0.0000 0.0000 3d1- 1.4870 0.8479 0.0000 0.0000 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5419 15.6504 0.4530 0.7774 6.9203 12.7593 3.7030 1.7285 3.6472 1.8190 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.74944641 0.00000000 -0.97538238 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.74831258 0.00000000 -0.97538238 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.44129014 0.00000000 3.90982108 -221.26733417 0.00000000 -461.87738937 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.39516114 0.00000000 3.90982108 -37.22956259 0.00000000 -5.07959101 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.13107163 0.00000000 5.86473161 120.89200558 0.00000000 -240.02307722 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.24058435 0.00000000 5.86473161 -15.49218651 0.00000000 32.73277086 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 0.00021761 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 -0.01475011 0.00000000 0.00000000 0.99978239 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.3158 0.2175 0.0015 0.1109 0.0038 -0.0139 0.0003 0.0188 0.0000 0.0000 2px 0.1976 0.0250 0.0000 0.0000 -0.0250 1.6459 -0.0009 0.1786 -0.0004 0.0067 2pz 0.0256 0.0734 0.0000 0.0000 0.0127 0.0152 0.0119 0.7648 -0.0024 -0.0020 3d0 0.9968 0.0050 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0029 0.0171 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9934 0.0076 0.0000 0.0000 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.1192 -0.0098 0.0000 0.0000 0.0024 0.5185 0.0361 0.7915 0.0051 0.0003 3d2- 0.4010 0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 3d1- 0.5324 -0.0030 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.5849 0.3329 0.0015 0.1109 -0.0058 2.1671 0.0473 1.7537 0.0023 0.0050 Total electronic charge= 9.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4720 2.4941 0.4530 0.7812 1.8263 3.7910 0.0623 0.0189 0.0624 0.0310 2px 2.2743 2.1705 0.0000 0.0000 1.5219 2.3783 0.6153 0.1594 0.5946 1.1731 2pz 2.2940 2.3796 0.0000 0.0000 1.6514 3.4710 1.2418 0.7713 1.2369 0.6299 3d0 1.0190 2.0072 0.0000 0.0000 0.0017 0.0037 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0909 0.9114 0.0000 0.0000 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0392 1.3624 0.0000 0.0000 0.0041 0.0033 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2229 2.0676 0.0000 0.0000 1.9079 3.1140 1.8098 0.7777 1.7532 -0.0149 3d2- 1.4171 1.4074 0.0000 0.0000 0.0002 0.0072 0.0000 0.0000 0.0000 0.0000 3d1- 1.6792 0.8485 0.0000 0.0000 0.0001 0.0009 0.0000 0.0000 0.0000 0.0000 4f3- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5090 15.6499 0.4530 0.7812 6.9138 12.7701 3.7293 1.7273 3.6472 1.8191 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.74339135 0.00000000 -1.02963254 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.74225752 0.00000000 -1.02963254 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.38181691 0.00000000 3.18198832 -221.72329910 0.00000000 -462.47191660 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.33568791 0.00000000 3.18198832 -37.68552752 0.00000000 -5.67411823 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.71579094 0.00000000 4.77298248 120.70356765 0.00000000 -240.41935859 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.65586504 0.00000000 4.77298248 -15.68062445 0.00000000 32.33648949 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 0.99978239 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.01475011 0.00000000 0.00000000 0.00021761 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.3158 0.2175 0.0015 0.1072 0.0038 -0.0179 0.0000 0.0188 0.0000 0.0000 2px 0.1976 0.0250 0.0000 0.0000 -0.0250 1.6478 -0.0067 0.1786 -0.0004 0.0067 2pz 0.0256 0.0734 0.0000 0.0000 0.0127 0.0074 0.0044 0.7648 -0.0023 -0.0020 3d0 0.9968 0.0050 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0029 0.0171 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9934 0.0076 0.0000 0.0000 0.0001 0.0004 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.1195 -0.0101 0.0000 0.0000 0.0087 0.5179 0.0236 0.7927 0.0050 0.0002 3d2- 0.5976 0.0015 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 3d1- 0.3680 -0.0035 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 4.6174 0.3334 0.0015 0.1072 0.0006 2.1564 0.0213 1.7549 0.0023 0.0049 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.74 0.00 - Input processing : 0.73 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.01 0.00 2) Wave function optimization : 12650.94 0.96 - transformation section : 12495.56 0.95 . AO=>MO integral transformation : 4675.48 0.36 . Fock-matrix generation : 4968.91 0.38 - CI optimization : 2.93 0.00 . construct Hdiag : 0.01 0.00 . construct Hsel : 0.07 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 1.04 0.00 - orbital optimization : 152.29 0.01 3) Output section : 471.64 0.04 - Create/update the file RELAX : 464.68 0.04 - Create/update the file COMFILE : 0.02 0.00 - Create/update the file JOBIPH : 6.94 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 13123.32 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 26.00 10228.97 29.00 11409.23 15 JOBIPH 1119.95 86.00 994.33 426.00 7869.21 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 1003.78 538.00 12558.94 115.00 2684.53 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 109679.0028077584.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 110375.0028104450.77 591.00 22257.70 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Thu Dec 19 17:25:12 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link JOBMIX /work1/yannick/Fe92/molcas/Fe92.JobMix Making symbolic link PT2ORB /work1/yannick/Fe92/molcas/Fe92.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe92/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe92/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe92/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe92/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe92/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe92/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe92/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe92/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe92/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe92/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe92/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe92/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe92/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe92/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe92/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe92/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe92/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe92/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe92/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe92/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe92/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe92/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe92/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe92/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe92/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe92/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe92/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe92/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe92/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe92/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe92/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe92/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe92/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe92/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe92/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe92/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe92/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe92/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe92/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe92/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Thu Dec 19 17:25:13 CET 2002 Input File: yannick.temp_interpret.8313 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Thu Dec 19 2002 at 17:25:13 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * ( No title was given. ) * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Dec 18 16:20:42 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 2 Number of configuration state fnc. 4 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33552986 Approximate needs (provisional guess only): Needed for POLY3: 338400 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6184 -4.6235 -3.0742 -3.0599 -3.0621 -3.0544 -1.7208 -1.5454 -1.1225 -0.9851 1 FE1 1s -0.0254 0.4293 0.0031 -0.0031 0.0027 -0.0005 0.0145 -0.0109 0.0296 0.0291 2 FE1 1s -0.0447 0.7543 0.0077 -0.0061 0.0068 -0.0008 0.0305 -0.0226 0.0627 0.0602 3 FE1 1s -0.0305 0.5177 -0.0011 -0.0042 -0.0014 -0.0016 0.0211 -0.0179 0.0478 0.0579 4 FE1 1s -0.0005 0.0248 0.0031 0.0095 -0.0013 0.0051 -0.0644 0.0409 -0.0537 -0.0945 5 FE1 1s -0.0004 -0.0182 -0.0032 0.0052 0.0173 0.0006 0.0127 0.0084 0.0513 0.0025 6 FE1 1s -0.0001 0.0000 0.0006 0.0012 0.0012 0.0005 0.0009 -0.0004 -0.0011 0.0080 7 FE1 2px 0.0000 -0.0008 0.0450 -0.0692 0.0729 -0.0094 -0.0024 -0.0038 -0.0029 -0.0031 8 FE1 2px 0.0003 -0.0047 0.2978 -0.4577 0.4817 -0.0620 -0.0169 -0.0263 -0.0202 -0.0222 9 FE1 2px 0.0003 -0.0047 0.1622 -0.2502 0.2631 -0.0336 -0.0058 -0.0093 -0.0097 -0.0065 10 FE1 2px -0.0002 0.0000 0.0024 -0.0036 0.0049 -0.0031 0.0093 0.0182 0.0126 0.0244 11 FE1 2px -0.0005 0.0000 0.0005 0.0003 0.0004 -0.0009 0.0021 -0.0018 0.0004 -0.0086 12 FE1 2pz 0.0000 -0.0002 0.0980 0.0480 -0.0137 0.0089 -0.0041 0.0028 -0.0072 -0.0020 13 FE1 2pz -0.0001 -0.0010 0.6476 0.3171 -0.0908 0.0592 -0.0285 0.0196 -0.0505 -0.0140 14 FE1 2pz 0.0000 0.0000 0.3559 0.1749 -0.0501 0.0326 -0.0112 0.0084 -0.0217 -0.0037 15 FE1 2pz 0.0020 -0.0039 0.0014 -0.0042 -0.0043 -0.0036 0.0188 -0.0188 0.0093 0.0031 16 FE1 2pz -0.0004 0.0036 -0.0013 -0.0016 -0.0032 -0.0003 -0.0065 -0.0015 -0.0167 -0.0253 17 FE1 3d0 0.0000 0.0012 -0.0006 -0.0024 0.0019 -0.0004 -0.0021 0.0009 -0.0158 0.0141 18 FE1 3d0 -0.0003 0.0001 -0.0002 0.0017 0.0034 0.0013 -0.0021 0.0019 -0.0114 0.0066 19 FE1 3d0 0.0001 0.0034 0.0049 0.0028 -0.0025 0.0014 -0.0080 0.0007 0.0031 0.0091 20 FE1 3d1+ 0.0000 -0.0004 -0.0053 -0.0035 0.0015 -0.0006 -0.0080 -0.0129 -0.0178 -0.0164 21 FE1 3d1+ -0.0001 -0.0001 -0.0023 -0.0023 0.0017 -0.0009 -0.0066 -0.0109 -0.0096 -0.0140 22 FE1 3d1+ 0.0011 0.0000 0.0016 -0.0003 -0.0009 0.0021 -0.0002 0.0001 -0.0080 -0.0103 23 FE1 3d2+ 0.0000 0.0005 -0.0013 0.0045 -0.0043 0.0006 0.0049 0.0078 0.0079 0.0144 24 FE1 3d2+ -0.0002 -0.0013 -0.0007 0.0027 -0.0024 0.0005 0.0024 0.0057 0.0010 0.0073 25 FE1 3d2+ 0.0014 0.0002 0.0007 -0.0023 0.0007 0.0002 -0.0040 0.0027 0.0074 0.0125 26 FE1 4f0 0.0000 -0.0001 -0.0001 -0.0003 0.0000 -0.0001 -0.0004 0.0002 -0.0001 -0.0011 27 FE1 4f1+ 0.0000 -0.0001 -0.0001 -0.0003 0.0002 0.0000 0.0003 0.0005 0.0007 -0.0001 28 FE1 4f2+ 0.0000 0.0002 -0.0008 0.0000 -0.0003 0.0000 -0.0003 -0.0007 -0.0004 -0.0004 29 FE1 4f3+ 0.0000 -0.0001 -0.0006 0.0003 -0.0005 0.0000 -0.0004 0.0003 -0.0003 -0.0010 30 FE2 1s 0.4314 0.0253 0.0016 -0.0028 -0.0035 0.0014 0.0145 -0.0109 0.0281 -0.0332 31 FE2 1s 0.7629 0.0447 0.0029 -0.0067 -0.0076 0.0029 0.0309 -0.0226 0.0600 -0.0691 32 FE2 1s 0.5107 0.0303 0.0027 0.0000 -0.0016 0.0013 0.0193 -0.0179 0.0442 -0.0637 33 FE2 1s 0.0239 -0.0005 -0.0066 0.0007 0.0045 -0.0030 -0.0547 0.0387 -0.0423 0.0985 34 FE2 1s -0.0078 0.0104 0.0038 -0.0066 -0.0164 -0.0010 0.0003 -0.0122 -0.0199 -0.0081 35 FE2 1s 0.0010 0.0007 -0.0003 -0.0017 -0.0020 -0.0006 -0.0003 -0.0010 -0.0049 -0.0037 36 FE2 2px -0.0005 0.0000 0.0035 -0.0323 -0.0196 0.1043 -0.0025 -0.0038 -0.0028 0.0037 37 FE2 2px -0.0028 -0.0002 0.0233 -0.2140 -0.1296 0.6919 -0.0172 -0.0268 -0.0197 0.0259 38 FE2 2px -0.0025 -0.0001 0.0125 -0.1144 -0.0697 0.3688 -0.0053 -0.0090 -0.0097 0.0105 39 FE2 2px -0.0004 -0.0001 0.0004 -0.0031 -0.0024 0.0132 0.0033 0.0192 0.0088 -0.0270 40 FE2 2px 0.0001 -0.0001 0.0001 -0.0005 -0.0006 0.0007 -0.0008 -0.0016 0.0054 -0.0087 41 FE2 2pz 0.0007 0.0001 -0.0229 0.0641 0.0797 0.0356 0.0043 -0.0029 0.0071 -0.0021 42 FE2 2pz 0.0043 0.0005 -0.1516 0.4252 0.5282 0.2364 0.0295 -0.0201 0.0505 -0.0148 43 FE2 2pz 0.0027 0.0001 -0.0820 0.2289 0.2845 0.1268 0.0109 -0.0080 0.0203 -0.0013 44 FE2 2pz 0.0050 -0.0021 -0.0066 0.0009 0.0054 -0.0001 -0.0123 0.0148 -0.0113 -0.0033 45 FE2 2pz -0.0009 0.0027 0.0010 -0.0029 -0.0053 -0.0010 0.0013 -0.0025 0.0025 -0.0267 46 FE2 3d0 0.0001 0.0002 -0.0014 0.0019 0.0030 0.0024 -0.0038 0.0046 -0.0872 -0.1295 47 FE2 3d0 0.0015 -0.0001 -0.0029 -0.0012 0.0008 0.0008 -0.0032 0.0028 -0.0353 -0.0429 48 FE2 3d0 -0.0038 -0.0023 -0.0016 0.0018 0.0035 -0.0044 0.0045 -0.0018 0.0188 -0.0445 49 FE2 3d1+ -0.0009 -0.0001 0.0007 -0.0022 -0.0022 0.0018 0.0074 0.0147 0.0316 0.0028 50 FE2 3d1+ -0.0002 0.0000 0.0005 -0.0016 -0.0013 0.0015 0.0064 0.0124 0.0149 -0.0059 51 FE2 3d1+ 0.0007 0.0000 0.0004 -0.0004 -0.0007 0.0023 -0.0050 0.0017 -0.0017 -0.0009 52 FE2 3d2+ -0.0005 0.0000 0.0000 0.0003 -0.0001 -0.0020 0.0036 0.0069 -0.0131 -0.0436 53 FE2 3d2+ -0.0001 0.0000 0.0000 0.0002 0.0001 -0.0009 0.0026 0.0061 -0.0041 -0.0193 54 FE2 3d2+ 0.0000 0.0001 0.0000 -0.0013 0.0003 0.0023 -0.0013 0.0019 0.0095 -0.0022 55 FE2 4f0 0.0001 0.0000 -0.0018 0.0045 0.0058 0.0030 0.0006 -0.0004 0.0001 -0.0015 56 FE2 4f1+ 0.0000 0.0000 -0.0001 0.0011 0.0006 -0.0041 0.0003 0.0006 0.0009 0.0003 57 FE2 4f2+ -0.0001 0.0000 -0.0004 0.0034 0.0021 -0.0108 0.0006 0.0010 0.0005 -0.0008 58 FE2 4f3+ 0.0000 0.0000 0.0019 -0.0050 -0.0064 -0.0035 -0.0006 0.0005 -0.0005 0.0012 59 H1 1s 0.0002 0.0001 -0.0001 -0.0002 -0.0001 -0.0001 -0.0033 0.1134 0.0289 -0.0021 60 H1 1s -0.0012 -0.0008 -0.0004 -0.0004 0.0000 -0.0016 0.0059 0.0097 0.0104 -0.0058 61 H23 1s 0.0003 0.0002 -0.0004 -0.0002 -0.0003 0.0001 -0.1500 -0.0128 0.2835 -0.0140 62 H23 1s -0.0013 -0.0011 -0.0016 -0.0020 -0.0004 0.0011 0.0182 -0.0027 0.0277 0.0130 63 O1 1s -0.0009 -0.0005 0.0013 0.0022 -0.0037 -0.0048 0.0157 -0.4376 -0.0184 -0.0002 64 O1 1s -0.0012 -0.0006 -0.0014 -0.0037 0.0034 0.0001 -0.0166 0.5167 0.0180 -0.0033 65 O1 2px -0.0005 -0.0004 0.0015 0.0021 -0.0035 -0.0035 0.0029 0.0338 0.0592 -0.0049 66 O1 2px 0.0002 0.0003 0.0021 0.0032 -0.0026 0.0002 0.0005 0.0095 0.0452 -0.0065 67 O1 2px 0.0015 0.0019 -0.0008 0.0028 0.0004 -0.0005 -0.0112 0.0217 -0.0075 0.0021 68 O1 2pz -0.0006 0.0003 -0.0001 -0.0029 0.0011 -0.0043 0.0003 0.0010 0.0005 -0.0339 69 O1 2pz 0.0009 -0.0004 -0.0003 -0.0032 0.0019 -0.0010 -0.0006 0.0020 0.0003 -0.0254 70 O1 2pz 0.0002 0.0024 0.0015 0.0002 -0.0045 0.0027 -0.0021 -0.0027 -0.0051 0.0235 71 O1 3d0 0.0001 0.0001 0.0005 -0.0005 0.0001 0.0003 0.0004 -0.0061 -0.0008 0.0000 72 O1 3d1+ 0.0003 -0.0003 0.0002 0.0015 -0.0006 0.0013 0.0000 -0.0001 0.0000 0.0016 73 O1 3d2+ 0.0002 0.0002 -0.0006 -0.0004 0.0009 0.0004 -0.0008 0.0171 0.0011 -0.0003 74 O23 1s -0.0016 -0.0010 0.0069 -0.0055 -0.0048 0.0022 0.6540 0.0331 0.0499 0.0018 75 O23 1s -0.0020 -0.0010 -0.0075 0.0006 -0.0005 -0.0008 -0.7364 -0.0455 -0.0768 0.0081 76 O23 2px 0.0006 0.0005 -0.0034 0.0015 0.0021 -0.0001 0.0233 0.0120 -0.3436 0.0444 77 O23 2px -0.0003 -0.0001 -0.0033 -0.0021 0.0010 0.0021 0.0065 0.0032 -0.2704 0.0381 78 O23 2px 0.0007 -0.0017 0.0004 -0.0019 -0.0009 0.0000 0.0257 0.0018 -0.0326 0.0294 79 O23 2py 0.0009 0.0011 -0.0061 0.0040 0.0032 -0.0018 0.0386 0.0140 -0.6459 0.0167 80 O23 2py -0.0002 0.0002 -0.0065 0.0008 -0.0005 -0.0006 0.0066 0.0053 -0.5125 0.0225 81 O23 2py -0.0030 -0.0037 0.0002 -0.0014 -0.0010 -0.0002 0.0514 -0.0033 -0.0608 0.0083 82 O23 2pz -0.0013 0.0007 -0.0028 -0.0035 -0.0056 0.0017 -0.0004 -0.0007 -0.0199 -0.8206 83 O23 2pz 0.0014 -0.0008 -0.0035 -0.0005 -0.0023 0.0006 0.0026 0.0003 -0.0155 -0.6131 84 O23 2pz 0.0031 0.0047 0.0061 -0.0019 -0.0068 -0.0008 -0.0069 -0.0047 -0.0265 0.0307 85 O23 3d2- 0.0003 0.0004 -0.0018 0.0001 0.0010 0.0004 -0.0230 -0.0008 0.0167 -0.0003 86 O23 3d1- -0.0006 0.0006 -0.0018 -0.0009 -0.0020 0.0007 -0.0003 -0.0001 0.0018 -0.0024 87 O23 3d0 0.0001 0.0002 0.0004 0.0004 -0.0007 -0.0005 0.0073 0.0005 -0.0145 0.0025 88 O23 3d1+ -0.0003 0.0003 -0.0008 -0.0008 -0.0005 -0.0005 0.0000 0.0000 0.0011 -0.0018 89 O23 3d2+ -0.0002 -0.0003 0.0014 -0.0011 -0.0001 0.0007 0.0155 0.0014 -0.0080 0.0004 90 N12 1s -0.0001 0.0015 0.0018 0.0000 0.0007 0.0001 -0.0011 0.0009 -0.0048 -0.0159 91 N12 2px 0.0000 0.0001 -0.0013 -0.0002 -0.0003 0.0000 0.0016 -0.0013 0.0109 0.0386 92 N12 2px -0.0002 -0.0003 -0.0023 0.0011 -0.0013 -0.0008 -0.0014 -0.0074 0.0067 0.0354 93 N12 2py 0.0000 0.0002 -0.0024 -0.0002 -0.0006 -0.0001 0.0018 -0.0032 0.0185 0.0644 94 N12 2py 0.0010 -0.0001 -0.0016 -0.0006 -0.0013 0.0005 -0.0025 -0.0021 0.0144 0.0609 95 N12 2pz 0.0000 0.0001 -0.0018 0.0000 -0.0005 -0.0001 0.0016 -0.0029 0.0154 0.0543 96 N12 2pz -0.0003 -0.0012 -0.0043 -0.0010 -0.0002 -0.0005 0.0023 -0.0009 0.0116 0.0572 97 N3 1s -0.0001 0.0006 0.0001 0.0008 -0.0006 0.0002 -0.0001 0.0005 -0.0008 -0.0021 98 N3 2px 0.0000 -0.0001 0.0003 0.0009 -0.0007 0.0001 -0.0006 0.0005 -0.0018 -0.0066 99 N3 2px 0.0000 -0.0015 -0.0012 -0.0012 0.0010 -0.0004 0.0006 -0.0008 0.0016 0.0006 100 N3 2pz 0.0000 0.0002 -0.0002 -0.0007 0.0006 -0.0001 0.0010 -0.0006 0.0024 0.0105 101 N3 2pz 0.0001 -0.0016 -0.0006 -0.0025 0.0016 -0.0001 0.0026 -0.0003 -0.0001 0.0120 102 N45 1s 0.0016 0.0000 0.0003 -0.0015 -0.0014 0.0006 -0.0013 0.0010 -0.0040 0.0161 103 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0.3796 0.0581 -0.3681 26 FE1 4f0 0.0009 0.0004 0.0007 0.0000 0.0003 -0.0001 0.0000 -0.0003 -0.0005 -0.0005 27 FE1 4f1+ 0.0021 -0.0001 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.0006 0.0000 0.0004 28 FE1 4f2+ -0.0006 0.0011 0.0002 -0.0001 -0.0002 0.0001 0.0006 0.0000 0.0001 0.0001 29 FE1 4f3+ -0.0006 0.0009 0.0006 0.0000 0.0000 -0.0005 0.0000 0.0001 -0.0003 -0.0002 30 FE2 1s 0.0003 0.0011 0.0210 0.0114 0.0058 -0.0090 -0.0006 -0.0127 -0.0086 -0.0126 31 FE2 1s 0.0016 0.0010 0.0467 0.0257 0.0146 -0.0154 -0.0018 -0.0276 -0.0181 -0.0297 32 FE2 1s -0.0044 0.0071 0.0410 0.0235 0.0055 -0.0358 0.0002 -0.0298 -0.0237 -0.0203 33 FE2 1s 0.0101 -0.0145 -0.2412 -0.1743 -0.0986 -0.0176 -0.0801 0.2687 0.3948 0.1278 34 FE2 1s 0.0068 0.0670 -0.3080 2.6565 -0.4893 -0.5990 0.2714 1.0574 -2.3795 0.7390 35 FE2 1s -0.0032 -0.0187 -0.0720 -0.5600 -0.2313 0.0193 -0.0438 0.3697 -3.9281 -0.2125 36 FE2 2px -0.0005 -0.0008 -0.0023 -0.0005 0.0021 -0.0013 0.0019 0.0006 0.0004 0.0001 37 FE2 2px -0.0037 -0.0057 -0.0164 -0.0037 0.0155 -0.0095 0.0137 0.0043 0.0031 0.0009 38 FE2 2px -0.0022 0.0001 -0.0038 -0.0023 -0.0058 0.0021 0.0052 0.0097 0.0047 -0.0002 39 FE2 2px 0.0173 -0.0054 -0.0111 0.0354 0.1963 -0.0853 -0.0476 -0.2578 -0.1186 0.1175 40 FE2 2px -0.0033 -0.0301 0.0863 0.0570 -0.5744 0.5387 -1.9696 -0.0636 0.0557 0.0920 41 FE2 2pz 0.0010 0.0001 0.0034 -0.0017 -0.0004 -0.0024 -0.0004 -0.0012 -0.0001 -0.0020 42 FE2 2pz 0.0073 0.0006 0.0245 -0.0124 -0.0027 -0.0171 -0.0032 -0.0086 -0.0006 -0.0147 43 FE2 2pz 0.0009 0.0034 0.0230 0.0217 0.0096 0.0100 -0.0008 -0.0110 -0.0221 -0.0266 44 FE2 2pz 0.0182 -0.0346 -0.1303 -0.2781 -0.0981 -0.2628 -0.0227 0.0980 0.3198 0.2761 45 FE2 2pz 0.0070 0.0002 -0.1677 1.4940 0.0645 1.0353 0.3600 0.0887 -2.4283 -0.2577 46 FE2 3d0 0.0533 -0.0088 0.0111 0.0170 0.0081 0.0169 0.0095 -0.0057 -0.0352 -0.0129 47 FE2 3d0 0.0246 -0.0061 0.0073 -0.0070 0.0098 0.0097 0.0031 0.0070 -0.0074 -0.0157 48 FE2 3d0 -0.0043 -0.0527 -0.0069 -0.1808 0.0177 0.1100 0.0157 -0.1985 0.1117 0.2089 49 FE2 3d1+ -0.0020 -0.0728 0.0225 -0.0014 -0.0094 -0.0179 0.0715 -0.0938 -0.0235 0.1175 50 FE2 3d1+ 0.0019 -0.0224 0.0149 -0.0006 0.0075 -0.0227 0.0596 -0.0794 -0.0204 0.0894 51 FE2 3d1+ 0.0169 0.0274 0.0177 -0.0035 -0.0685 0.0810 -0.3785 -0.0919 0.0080 0.0667 52 FE2 3d2+ 0.0133 0.0978 0.0326 -0.0043 -0.0091 -0.0171 0.0666 -0.0544 -0.0151 0.0597 53 FE2 3d2+ 0.0062 0.0354 0.0153 -0.0077 -0.0004 -0.0171 0.0500 -0.0514 -0.0096 0.0604 54 FE2 3d2+ -0.0067 -0.0153 0.0335 0.0558 -0.0596 0.0856 -0.1933 0.2388 0.0136 -0.2886 55 FE2 4f0 -0.0006 0.0001 -0.0006 -0.0001 -0.0001 0.0005 0.0002 0.0003 -0.0004 0.0007 56 FE2 4f1+ -0.0001 0.0001 0.0002 0.0000 0.0000 -0.0001 0.0002 -0.0009 -0.0003 0.0012 57 FE2 4f2+ 0.0000 -0.0008 -0.0001 -0.0001 0.0001 -0.0001 0.0005 0.0002 0.0000 -0.0002 58 FE2 4f3+ 0.0001 -0.0002 0.0003 0.0002 0.0000 -0.0005 -0.0002 0.0000 0.0003 -0.0004 59 H1 1s -0.0147 0.0079 -0.0185 -0.0045 -0.0084 0.0204 0.0108 -0.0047 0.0045 0.0521 60 H1 1s 0.0032 0.0099 0.0377 -0.0039 -0.0009 0.0258 -0.0222 0.0741 0.0255 -0.2100 61 H23 1s -0.0162 -0.0129 -0.1368 -0.0131 0.0123 0.0547 -0.0059 0.0999 0.0483 0.0184 62 H23 1s -0.0121 -0.0288 -0.2053 0.0195 0.1346 0.0320 -0.0108 -0.0442 -0.0205 0.0182 63 O1 1s -0.0053 0.0090 -0.0280 -0.0137 -0.0419 0.0469 0.0153 -0.0088 0.0059 0.0728 64 O1 1s 0.0293 -0.0046 0.0611 0.0450 0.1942 -0.1984 -0.0225 -0.0526 -0.0451 -0.1962 65 O1 2px -0.0226 0.0178 -0.0168 0.0099 0.0511 -0.0268 -0.0007 0.0431 0.0037 -0.0727 66 O1 2px -0.0369 0.0076 -0.0448 0.0045 0.0682 -0.0869 0.0038 0.0320 0.0085 -0.0401 67 O1 2px -0.0218 -0.0150 -0.1545 -0.0208 0.1164 -0.2166 0.1753 -0.5221 -0.0813 1.1506 68 O1 2pz -0.0311 0.0257 0.0068 -0.0225 0.0051 0.0061 -0.0446 -0.0137 -0.0133 0.0078 69 O1 2pz -0.0216 0.0300 0.0066 -0.0328 0.0110 0.0256 -0.0582 -0.0082 -0.0180 -0.0056 70 O1 2pz -0.0154 0.0038 -0.0103 0.3627 -0.0779 -0.1184 -0.4236 -0.0356 -0.2089 0.0569 71 O1 3d0 0.0013 -0.0008 0.0020 -0.0003 -0.0037 0.0002 -0.0004 -0.0007 0.0000 0.0014 72 O1 3d1+ -0.0010 -0.0006 0.0003 0.0014 -0.0007 -0.0007 0.0025 -0.0007 -0.0006 0.0012 73 O1 3d2+ -0.0011 0.0002 -0.0006 0.0008 0.0036 -0.0028 0.0002 0.0008 0.0004 -0.0006 74 O23 1s -0.0094 -0.0188 -0.2235 -0.0192 0.0113 0.0620 0.0005 0.0941 0.0374 0.0374 75 O23 1s 0.0127 0.0290 0.7706 0.0714 -0.1174 -0.1970 -0.0214 -0.2601 -0.1396 -0.2527 76 O23 2px 0.1330 0.7196 -0.1422 -0.0080 0.0818 -0.0358 0.0155 -0.0427 0.0105 0.0563 77 O23 2px 0.1013 0.4864 -0.1322 -0.0045 0.0972 0.0011 0.0172 -0.0819 0.0049 0.0904 78 O23 2px -0.0072 -0.0109 0.3715 0.1980 0.3269 -0.0606 0.1312 0.0771 -0.4028 -0.8971 79 O23 2py -0.0413 -0.3646 -0.0740 -0.0188 -0.0074 0.0458 0.0072 0.1143 0.0455 -0.0973 80 O23 2py -0.0251 -0.2602 -0.0796 -0.0082 0.0831 0.0832 0.0172 0.1174 0.0251 -0.1786 81 O23 2py 0.0136 -0.0224 0.4769 0.0689 0.2988 -0.2547 0.0854 -1.6129 -0.5888 0.6776 82 O23 2pz -0.0418 0.0446 0.0454 -0.0755 0.0198 0.0266 0.0602 0.0226 -0.0038 -0.0221 83 O23 2pz -0.0421 0.0265 0.0716 -0.1056 0.0227 0.0469 0.0832 0.0346 -0.0122 -0.0293 84 O23 2pz 0.0182 0.1718 -0.1886 0.6961 -0.1080 -0.4645 0.2515 0.2588 -0.1145 -0.1953 85 O23 3d2- -0.0037 -0.0031 -0.0013 0.0005 -0.0022 0.0002 -0.0018 0.0028 0.0020 0.0037 86 O23 3d1- 0.0010 -0.0021 -0.0003 -0.0024 -0.0004 -0.0005 0.0012 0.0009 -0.0011 0.0017 87 O23 3d0 0.0019 0.0010 -0.0032 0.0005 0.0004 -0.0062 0.0000 0.0000 -0.0015 -0.0023 88 O23 3d1+ -0.0003 0.0007 0.0022 -0.0023 0.0002 -0.0004 0.0050 0.0000 -0.0006 0.0025 89 O23 3d2+ 0.0000 -0.0032 0.0062 -0.0007 -0.0008 0.0001 0.0016 -0.0086 -0.0021 0.0038 90 N12 1s 0.0022 -0.0042 0.0264 -0.0221 0.0380 0.0154 -0.0048 -0.0221 0.0098 -0.0275 91 N12 2px -0.0002 0.0070 -0.0090 -0.0050 -0.0487 0.0293 0.0569 0.0014 0.0041 0.0805 92 N12 2px -0.0243 -0.0244 0.0062 0.0008 -0.0026 0.0101 0.0484 -0.1395 -0.0262 0.2720 93 N12 2py -0.0081 0.0166 -0.0789 0.0203 -0.0186 0.0078 -0.0470 0.0678 -0.0082 0.0218 94 N12 2py -0.0149 0.0246 -0.0667 0.0346 0.0594 0.0768 -0.1359 0.2073 -0.0016 -0.1150 95 N12 2pz -0.0148 0.0095 -0.0524 0.0663 -0.0603 -0.0896 -0.0102 0.0698 -0.0838 0.0860 96 N12 2pz -0.0007 0.0295 -0.0903 0.0525 -0.0278 -0.1061 -0.0519 0.0594 -0.1428 0.1631 97 N3 1s -0.0099 -0.0340 0.0361 -0.0137 0.0046 0.0149 0.0091 -0.0054 0.0053 -0.0121 98 N3 2px -0.0353 -0.0887 0.0491 0.0259 -0.0434 -0.0411 0.0033 0.0839 -0.0516 -0.0145 99 N3 2px -0.0215 -0.0620 0.0194 0.0656 -0.0540 -0.1356 -0.0760 0.1621 -0.1419 -0.0322 100 N3 2pz 0.0527 0.1767 -0.0956 0.0247 -0.0158 -0.0225 -0.0050 0.0738 -0.0291 0.0326 101 N3 2pz 0.0572 0.1599 -0.1518 0.0135 -0.0214 0.0013 0.0020 0.1661 -0.0311 0.0309 102 N45 1s -0.0023 -0.0045 0.0133 0.0301 0.0219 0.0053 0.0114 -0.0175 -0.0191 -0.0095 103 N45 2px 0.0053 0.0112 -0.0122 0.0003 -0.0370 0.0476 -0.0568 -0.0197 -0.0050 0.0678 104 N45 2px 0.0061 0.0172 -0.0149 0.0268 0.0199 0.0989 -0.0219 -0.1693 -0.0819 0.2321 105 N45 2py 0.0083 0.0168 -0.0440 -0.0153 -0.0008 0.0314 0.0433 0.0687 0.0137 -0.0246 106 N45 2py 0.0016 0.0017 -0.0432 0.0533 0.0602 0.1436 0.1336 0.1706 -0.0404 -0.1815 107 N45 2pz -0.0077 -0.0149 0.0205 0.0570 0.0160 0.0572 0.0144 -0.0231 -0.1015 -0.0358 108 N45 2pz -0.0168 -0.0281 0.0422 0.0021 -0.0290 -0.0686 -0.0198 -0.1381 -0.0608 0.0897 109 N6 1s 0.0001 0.0059 0.0117 0.0169 -0.0005 0.0131 -0.0104 -0.0014 -0.0083 -0.0128 110 N6 2px 0.0011 0.0292 0.0388 0.0108 -0.0100 -0.0135 -0.0179 0.0085 0.0047 -0.0551 111 N6 2px 0.0037 0.0379 0.0289 -0.0082 0.0123 -0.1180 0.0401 0.0691 0.0459 -0.1644 112 N6 2pz 0.0002 0.0214 0.0073 0.0311 0.0218 0.0282 0.0110 -0.0277 -0.0609 0.0044 113 N6 2pz 0.0008 0.0249 0.0087 0.0105 0.0454 -0.0258 0.0248 -0.0771 -0.0651 0.0488 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0697 -0.0622 -0.0589 -0.0362 -0.0308 -0.0288 -0.0240 -0.0151 -0.0096 0.0178 1 FE1 1s 0.0180 -0.0007 -0.0094 0.0060 -0.0050 -0.0099 -0.0136 0.0012 -0.0240 -0.0354 2 FE1 1s 0.0370 0.0019 -0.0170 -0.0007 -0.0153 -0.0286 -0.0206 0.0041 -0.0445 -0.0712 3 FE1 1s 0.0514 -0.0138 -0.0351 0.0688 0.0059 0.0029 -0.0693 -0.0016 -0.0919 -0.1113 4 FE1 1s 0.0254 0.5820 -0.1192 -0.8730 -0.8078 -1.1569 0.9053 0.5009 0.8454 0.5492 5 FE1 1s -1.4921 1.4050 1.2585 0.1246 2.0148 2.4325 -0.0175 -4.3883 1.1560 -2.6173 6 FE1 1s -1.2407 1.3522 1.1533 -0.7813 0.3822 0.9167 0.2996 -1.7093 0.6410 -0.7301 7 FE1 2px -0.0025 0.0005 0.0011 -0.0003 0.0051 -0.0001 0.0010 0.0004 -0.0013 0.0027 8 FE1 2px -0.0179 0.0032 0.0077 -0.0025 0.0373 -0.0010 0.0071 0.0027 -0.0091 0.0199 9 FE1 2px -0.0097 0.0087 -0.0062 0.0011 0.0262 0.0059 -0.0055 0.0097 0.0091 0.0028 10 FE1 2px -0.1321 -0.1324 0.1285 -0.0326 -0.5347 0.0363 0.2830 -0.1411 -0.1309 -0.0548 11 FE1 2px 0.4695 -0.5796 1.0256 0.6307 0.8185 -0.3987 0.4215 -0.3494 -1.4794 0.2879 12 FE1 2pz 0.0039 -0.0007 -0.0023 0.0000 -0.0006 -0.0079 0.0035 0.0013 0.0006 0.0007 13 FE1 2pz 0.0280 -0.0052 -0.0164 -0.0003 -0.0044 -0.0574 0.0256 0.0094 0.0042 0.0051 14 FE1 2pz 0.0122 -0.0217 -0.0118 0.0151 0.0123 0.0021 0.0015 -0.0279 0.0098 -0.0186 15 FE1 2pz -0.1884 0.0736 0.2399 -0.0308 0.1652 0.3306 -0.2194 0.3343 -0.4499 0.5389 16 FE1 2pz 1.5290 -0.6212 -1.4113 0.9416 -0.9314 -2.5542 0.1488 2.1360 -0.3603 1.4421 17 FE1 3d0 0.0015 -0.0255 -0.0293 0.0709 0.0071 -0.0135 -0.0210 0.0039 0.0028 0.0243 18 FE1 3d0 0.0057 -0.0122 -0.0177 0.0422 0.0037 -0.0295 0.0107 -0.0032 0.0436 0.0232 19 FE1 3d0 -0.1348 -0.3900 0.1323 -0.4523 -0.1675 0.7564 -0.1935 -0.3007 -0.0268 -0.8373 20 FE1 3d1+ -0.0735 -0.0003 0.0173 -0.0035 0.0049 0.0008 0.0228 0.0114 -0.0011 0.0008 21 FE1 3d1+ -0.0261 -0.0062 0.0163 0.0037 0.0237 -0.0107 0.0102 0.0035 -0.0061 0.0064 22 FE1 3d1+ 0.0770 0.1417 -0.2851 0.0174 -0.3062 0.1821 -0.1290 0.0361 0.1962 -0.1732 23 FE1 3d2+ -0.0227 -0.0186 0.0151 0.0210 0.0124 -0.0364 0.0068 0.0090 -0.0156 -0.0078 24 FE1 3d2+ -0.0226 -0.0086 0.0100 0.0007 0.0275 -0.0226 0.0195 0.0081 -0.0042 0.0115 25 FE1 3d2+ 0.1346 -0.0614 -0.0339 0.1674 -0.4649 0.1362 -0.1335 -0.1594 -0.1131 -0.1833 26 FE1 4f0 -0.0004 0.0007 0.0003 -0.0004 -0.0001 0.0008 -0.0006 0.0000 -0.0017 -0.0010 27 FE1 4f1+ 0.0005 0.0000 -0.0007 -0.0001 0.0002 0.0002 0.0001 -0.0004 -0.0013 -0.0013 28 FE1 4f2+ 0.0009 0.0002 -0.0001 -0.0004 -0.0008 0.0007 -0.0009 0.0000 0.0018 0.0008 29 FE1 4f3+ 0.0002 0.0008 0.0002 -0.0013 -0.0006 -0.0001 0.0001 0.0000 -0.0001 -0.0007 30 FE2 1s 0.0005 -0.0107 0.0112 -0.0100 0.0077 0.0089 -0.0099 -0.0160 -0.0116 0.0009 31 FE2 1s 0.0033 -0.0313 0.0261 -0.0293 0.0165 0.0107 -0.0149 -0.0299 -0.0161 -0.0048 32 FE2 1s -0.0073 0.0048 0.0213 0.0050 0.0211 0.0578 -0.0503 -0.0611 -0.0649 0.0300 33 FE2 1s 0.2461 -0.5861 -0.0097 -0.6555 -0.2539 -0.9895 0.7858 0.0860 1.0733 -0.6788 34 FE2 1s 1.4775 -1.4179 -2.0571 1.4436 -1.7880 -1.6562 -1.0279 3.6458 -2.2749 2.1188 35 FE2 1s 1.0986 -1.2721 -0.7848 0.4752 -0.3070 -0.7585 -0.2008 1.9349 -0.5195 0.9682 36 FE2 2px -0.0015 0.0002 0.0007 -0.0001 0.0052 -0.0032 -0.0026 0.0006 -0.0013 0.0002 37 FE2 2px -0.0109 0.0014 0.0048 -0.0007 0.0375 -0.0235 -0.0186 0.0041 -0.0095 0.0014 38 FE2 2px -0.0084 -0.0094 0.0108 0.0091 0.0143 -0.0158 -0.0044 -0.0115 -0.0246 -0.0038 39 FE2 2px 0.0629 0.2234 -0.2573 -0.1180 -0.2574 0.3572 0.3148 0.2791 0.5153 0.0256 40 FE2 2px 0.3774 0.6447 -0.1917 -0.6490 1.5384 -0.2825 -1.2183 0.3444 0.5798 0.3436 41 FE2 2pz -0.0019 0.0021 -0.0013 0.0022 -0.0018 0.0034 -0.0049 0.0042 -0.0040 0.0000 42 FE2 2pz -0.0139 0.0156 -0.0093 0.0164 -0.0133 0.0245 -0.0354 0.0305 -0.0291 -0.0003 43 FE2 2pz -0.0055 -0.0084 0.0054 -0.0102 -0.0022 0.0177 -0.0042 -0.0010 0.0174 -0.0205 44 FE2 2pz 0.2202 -0.0710 0.0031 -0.0727 0.0320 -0.6619 0.2755 0.0095 -0.0868 0.3485 45 FE2 2pz 0.5779 -0.5309 -0.8741 0.3391 -0.8435 -0.1886 -0.7303 3.1473 -1.6913 1.4360 46 FE2 3d0 -0.0132 0.0595 -0.0156 0.0628 0.0037 0.0052 -0.0040 -0.0582 0.0171 -0.0213 47 FE2 3d0 -0.0003 0.0574 -0.0236 0.0374 -0.0313 -0.0349 0.0241 -0.0079 0.0336 0.0096 48 FE2 3d0 0.0656 -0.2161 0.3572 -0.3959 0.5500 -0.0214 -0.1627 0.2374 -0.8217 0.3810 49 FE2 3d1+ -0.1610 -0.0862 -0.0075 -0.1427 -0.0687 -0.2237 -0.4330 -0.1109 -0.0187 0.0461 50 FE2 3d1+ -0.1164 -0.0597 -0.0113 -0.0994 -0.0544 -0.1413 -0.2808 -0.0742 -0.0146 0.0351 51 FE2 3d1+ 0.0709 0.2053 -0.1523 -0.1298 0.2186 0.0677 0.1116 0.1419 0.0695 0.2307 52 FE2 3d2+ -0.1467 -0.0540 -0.1008 -0.1433 -0.0100 -0.1548 -0.3013 -0.0789 -0.0148 0.0436 53 FE2 3d2+ -0.1009 -0.0302 -0.0548 -0.0935 -0.0045 -0.1058 -0.1807 -0.0498 -0.0158 0.0474 54 FE2 3d2+ 0.1161 -0.0865 0.0606 0.0084 -0.1074 -0.0006 -0.4160 -0.0531 0.2077 -0.2464 55 FE2 4f0 -0.0001 0.0011 -0.0001 0.0005 -0.0009 -0.0017 0.0005 -0.0013 0.0011 0.0004 56 FE2 4f1+ -0.0004 0.0001 0.0012 0.0001 0.0007 -0.0013 -0.0016 0.0004 0.0003 -0.0012 57 FE2 4f2+ -0.0004 0.0005 -0.0011 -0.0001 0.0021 0.0000 0.0003 0.0003 0.0004 -0.0006 58 FE2 4f3+ 0.0005 -0.0008 0.0004 -0.0005 -0.0008 0.0002 0.0006 0.0011 0.0002 -0.0002 59 H1 1s -0.0342 -0.0149 -0.0278 -0.0439 -0.0188 -0.0442 0.0269 0.0151 0.0169 -0.0262 60 H1 1s 0.1615 -0.0150 0.1541 -0.0242 0.2506 -0.2651 -0.2479 -0.1004 0.0392 0.1190 61 H23 1s 0.0947 -0.0178 0.0607 -0.1138 -0.0146 -0.0738 0.0771 0.0225 0.0490 0.0557 62 H23 1s 0.1963 -0.0567 0.1611 -0.3675 -0.0435 -0.3395 0.6587 0.1035 0.4388 0.4754 63 O1 1s -0.0373 -0.0133 -0.0390 -0.0097 -0.0523 -0.0286 0.0064 -0.0116 0.0372 0.0034 64 O1 1s 0.0572 0.0210 0.0866 0.0050 0.1207 0.0378 0.0179 0.0090 -0.0785 -0.0103 65 O1 2px 0.0351 0.0185 0.0286 0.0587 0.0159 0.0036 -0.1071 -0.0431 0.0106 0.0907 66 O1 2px 0.0395 0.0219 0.0407 0.0790 -0.0085 0.0648 -0.1340 -0.0700 0.0067 0.1546 67 O1 2px -0.7885 -0.2516 -0.7739 -0.6679 -1.2774 -0.0748 1.4740 0.3233 0.5241 -0.8417 68 O1 2pz -0.0403 0.0505 -0.0032 -0.0089 -0.0617 -0.0658 -0.0209 -0.0356 -0.0948 0.0057 69 O1 2pz -0.0430 0.1228 -0.0357 0.0113 -0.1108 -0.0794 -0.0023 0.0035 -0.1406 0.0210 70 O1 2pz 0.0474 -0.4676 -0.2813 -0.4464 0.3373 0.3475 -0.6724 0.0548 1.2625 -0.5130 71 O1 3d0 0.0017 0.0000 0.0008 0.0009 -0.0039 0.0025 -0.0016 -0.0014 0.0010 0.0001 72 O1 3d1+ -0.0014 -0.0034 -0.0013 -0.0024 0.0009 -0.0005 -0.0058 -0.0025 0.0036 -0.0038 73 O1 3d2+ 0.0015 -0.0009 0.0022 -0.0053 0.0027 -0.0060 -0.0012 0.0010 0.0011 0.0005 74 O23 1s 0.0361 0.0213 0.0163 0.0219 0.0479 -0.0373 0.0613 0.0092 0.0389 0.0596 75 O23 1s -0.0777 -0.0486 -0.0159 -0.0603 -0.1415 0.0682 -0.1959 -0.0448 -0.0744 -0.2945 76 O23 2px 0.0930 -0.0014 0.1017 -0.1026 0.0787 -0.0420 -0.0322 0.0107 -0.0399 0.0606 77 O23 2px 0.1655 0.0034 0.1846 -0.1802 0.1532 -0.0880 -0.0041 0.0250 -0.0237 0.1798 78 O23 2px -0.9760 -0.0578 -1.0704 0.8030 -2.2867 0.8254 0.1927 -0.0552 0.7424 -1.1630 79 O23 2py 0.0761 -0.0562 0.0310 -0.1632 -0.1042 -0.0942 -0.0639 -0.0111 -0.0053 -0.0455 80 O23 2py 0.1155 -0.0295 0.0478 -0.2907 -0.2481 -0.1884 0.0293 0.0449 0.1046 0.0013 81 O23 2py -0.7692 0.4027 -0.1543 0.6666 0.7529 0.8334 0.7991 0.3001 -0.0172 1.1667 82 O23 2pz 0.0473 0.2074 -0.0468 0.0145 -0.0230 -0.0396 0.0270 0.0742 0.0113 -0.0322 83 O23 2pz 0.0364 0.3495 -0.0683 0.0319 -0.0875 -0.0920 0.0176 0.1623 -0.0173 0.0053 84 O23 2pz 0.0246 -2.3164 0.3373 0.2326 -0.6039 0.8667 0.4509 -1.1803 -0.1937 -1.2324 85 O23 3d2- 0.0061 -0.0029 0.0043 -0.0137 -0.0033 -0.0068 0.0167 0.0039 0.0093 0.0063 86 O23 3d1- -0.0032 0.0095 -0.0051 -0.0073 -0.0010 -0.0023 -0.0046 0.0018 -0.0020 0.0147 87 O23 3d0 -0.0062 0.0023 -0.0027 0.0037 0.0036 -0.0001 -0.0026 0.0007 -0.0018 -0.0038 88 O23 3d1+ -0.0059 0.0038 0.0065 0.0013 -0.0015 -0.0078 -0.0065 0.0057 0.0023 0.0042 89 O23 3d2+ -0.0025 0.0016 -0.0020 0.0051 0.0012 0.0052 -0.0077 -0.0022 -0.0050 0.0020 90 N12 1s 0.0137 0.0119 -0.0013 -0.0234 -0.0074 -0.0506 0.0220 0.0181 -0.0164 0.0066 91 N12 2px 0.1017 0.0102 -0.0377 -0.0281 -0.0714 0.1694 -0.0846 -0.0191 0.2469 0.1157 92 N12 2px 0.1681 -0.0041 -0.0532 -0.2211 -0.2261 0.5285 -0.1724 -0.0158 0.7826 0.4009 93 N12 2py -0.1860 -0.0888 0.0293 0.0938 0.0243 -0.0021 0.0260 0.0189 0.0691 0.0504 94 N12 2py -0.5029 -0.2774 0.1204 0.1692 -0.1412 0.0697 0.0220 0.0965 0.1707 0.0674 95 N12 2pz 0.0089 0.1024 0.0163 -0.1393 -0.0048 0.1657 -0.0229 -0.0896 -0.1054 -0.1335 96 N12 2pz -0.0396 0.2840 0.0939 -0.3360 0.0544 0.4384 -0.0577 -0.2776 -0.2865 -0.2812 97 N3 1s 0.0147 0.0096 0.0021 -0.0110 -0.0162 -0.0251 0.0026 0.0112 -0.0003 -0.0115 98 N3 2px -0.1331 0.0669 0.1001 -0.0739 -0.0366 0.0379 0.0089 0.0448 0.1044 0.0664 99 N3 2px -0.3469 0.2247 0.2085 -0.1229 -0.2098 0.0812 0.0225 0.1112 0.3687 0.2063 100 N3 2pz -0.0946 0.0057 0.0815 -0.0183 0.0524 0.0835 0.0083 -0.0132 0.0210 0.0705 101 N3 2pz -0.2570 0.0364 0.2144 0.0024 0.1698 0.2281 0.0407 -0.0243 0.0933 0.3005 102 N45 1s 0.0026 -0.0396 0.0223 -0.0407 0.0264 -0.0189 0.0034 -0.0243 0.0239 -0.0033 103 N45 2px 0.0409 0.0170 0.1315 0.0992 -0.2340 0.0030 0.0495 -0.1133 -0.0725 0.1268 104 N45 2px 0.0913 0.0493 0.3811 0.2136 -0.7006 0.0608 0.3086 -0.3155 -0.2141 0.4468 105 N45 2py -0.0366 0.0842 -0.1736 0.0159 0.0632 0.0241 0.0998 -0.0574 -0.0180 0.0417 106 N45 2py -0.0346 0.0832 -0.3773 -0.0730 0.3033 0.1259 0.2181 -0.2009 -0.0312 -0.0626 107 N45 2pz -0.0165 0.0083 -0.0409 -0.0601 0.0837 -0.0819 0.0359 -0.3290 0.0476 0.0664 108 N45 2pz -0.0078 -0.3211 0.1390 -0.4113 0.6156 -0.3213 0.0367 -1.2793 -0.0620 0.3210 109 N6 1s 0.0162 -0.0163 0.0112 -0.0096 -0.0028 0.0084 0.0271 -0.0116 0.0124 -0.0119 110 N6 2px 0.0232 -0.0839 -0.0261 -0.0435 -0.0656 0.0803 0.1112 -0.0409 -0.0451 0.0868 111 N6 2px 0.0856 -0.1773 -0.1536 -0.0393 -0.3077 0.2909 0.3798 -0.0801 -0.0473 0.2696 112 N6 2pz 0.0284 0.0471 0.1021 0.0740 0.0135 -0.0390 0.0454 -0.0552 0.0907 -0.1554 113 N6 2pz 0.1215 0.0423 0.3424 0.1544 0.1195 -0.0781 0.2020 -0.2026 0.2469 -0.5496 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0257 0.0585 0.0711 0.0993 0.1079 0.1170 0.1251 0.1523 0.1574 0.1938 1 FE1 1s 0.0727 -0.0262 -0.0662 0.0396 -0.0235 -0.0270 0.0099 -0.0034 -0.0073 -0.0049 2 FE1 1s 0.1395 -0.0428 -0.1215 0.0811 -0.0476 -0.0351 0.0183 -0.0036 0.0019 -0.0083 3 FE1 1s 0.2617 -0.1315 -0.2649 0.1176 -0.0758 -0.1775 0.0405 -0.0265 -0.0972 -0.0220 4 FE1 1s -1.6154 1.6602 1.8655 1.1363 0.3882 2.5189 -0.6285 0.8471 0.7675 -0.0018 5 FE1 1s -1.3884 4.6555 -1.6149 8.4680 -0.5908 -7.0245 7.2114 -0.1225 0.8980 2.9889 6 FE1 1s -0.8469 0.5376 -0.3205 0.7612 0.0339 -0.6312 0.6722 0.0030 0.1756 0.1078 7 FE1 2px -0.0047 0.0046 -0.0033 -0.0034 -0.0172 0.0019 -0.0021 0.0017 0.0010 -0.0004 8 FE1 2px -0.0340 0.0338 -0.0244 -0.0250 -0.1257 0.0135 -0.0154 0.0124 0.0072 -0.0030 9 FE1 2px -0.0228 0.0315 -0.0280 -0.0241 -0.1016 0.0128 -0.0104 0.0301 0.0088 0.0110 10 FE1 2px 0.3323 -0.8140 0.5963 0.5605 1.4262 -0.3229 0.2178 -0.3105 -0.1517 -0.3221 11 FE1 2px -0.3055 0.1055 0.2619 0.6406 -0.7049 -0.2292 -0.5947 -0.6934 0.1980 0.5912 12 FE1 2pz -0.0014 -0.0040 -0.0044 -0.0050 -0.0022 -0.0135 0.0034 0.0012 -0.0014 0.0040 13 FE1 2pz -0.0099 -0.0289 -0.0321 -0.0362 -0.0160 -0.0982 0.0247 0.0089 -0.0107 0.0295 14 FE1 2pz -0.0078 0.0040 -0.0230 -0.0105 -0.0054 -0.0952 0.0497 0.0094 0.0244 0.0290 15 FE1 2pz 0.1446 -0.5102 0.8010 -1.2228 0.3003 1.3887 -0.9084 -0.4856 -0.7067 -0.4322 16 FE1 2pz 1.4170 -1.5061 0.6854 -2.3458 -0.0902 1.7588 -2.1477 0.2123 -0.5157 -0.6899 17 FE1 3d0 0.0257 0.0277 0.0216 0.0451 -0.0272 0.0197 -0.0293 0.0421 -0.0685 -0.0308 18 FE1 3d0 -0.0576 0.0467 0.0104 0.1018 0.0013 0.0100 -0.0197 0.0488 -0.0912 -0.0392 19 FE1 3d0 0.4155 -0.1658 -0.6264 -0.8179 0.2762 -0.3621 0.8734 -0.9405 3.0308 0.6574 20 FE1 3d1+ 0.0176 0.0061 -0.0003 0.0123 -0.0363 0.0168 -0.0011 -0.0341 -0.0304 0.0435 21 FE1 3d1+ 0.0089 0.0120 0.0070 0.0047 0.0368 -0.0040 0.0045 -0.0292 -0.0301 0.0433 22 FE1 3d1+ -0.2877 -0.0250 0.0886 -0.0934 -0.2419 -0.2314 -0.4663 0.9150 0.4969 -0.1123 23 FE1 3d2+ 0.0194 0.0072 -0.0012 0.0086 0.0632 0.0082 0.0352 -0.0385 -0.0524 0.0303 24 FE1 3d2+ 0.0169 0.0067 -0.0057 -0.0142 -0.0012 0.0215 0.0664 -0.0464 -0.0542 -0.0117 25 FE1 3d2+ -0.3234 -0.0567 0.1327 0.0800 -0.5416 -0.3407 -0.8776 0.4578 1.0740 -0.3929 26 FE1 4f0 0.0010 0.0011 0.0000 0.0008 0.0003 -0.0006 0.0011 -0.0003 0.0015 -0.0004 27 FE1 4f1+ -0.0014 0.0003 0.0005 -0.0006 -0.0008 0.0001 -0.0006 0.0013 -0.0003 0.0021 28 FE1 4f2+ 0.0008 -0.0001 0.0001 0.0002 0.0016 -0.0002 0.0005 -0.0019 -0.0005 -0.0010 29 FE1 4f3+ 0.0005 0.0000 -0.0001 0.0017 -0.0008 0.0024 -0.0009 0.0003 -0.0008 -0.0005 30 FE2 1s 0.0632 0.0607 0.0639 -0.0192 -0.0199 -0.0170 0.0113 0.0277 -0.0112 -0.0347 31 FE2 1s 0.1199 0.1158 0.1236 -0.0228 -0.0420 -0.0162 0.0164 0.0585 -0.0275 -0.0679 32 FE2 1s 0.2303 0.2223 0.2278 -0.1337 -0.0564 -0.1404 0.0678 0.0812 -0.0154 -0.1247 33 FE2 1s -1.3551 -0.8821 -1.3066 2.4197 0.1745 2.5700 -1.3387 0.2257 -0.8558 0.5500 34 FE2 1s 4.3543 -4.7596 1.5922 -9.8848 0.2239 5.2091 -6.4360 -0.1184 -0.5597 -2.8740 35 FE2 1s 0.1200 -0.6595 0.2208 -0.8370 0.0278 0.4572 -0.6529 -0.0026 -0.3538 -0.2178 36 FE2 2px -0.0020 -0.0081 0.0000 -0.0007 -0.0033 0.0062 0.0131 0.0083 0.0011 -0.0009 37 FE2 2px -0.0143 -0.0592 0.0000 -0.0051 -0.0242 0.0456 0.0960 0.0607 0.0082 -0.0064 38 FE2 2px -0.0117 -0.0544 0.0107 -0.0088 -0.0309 0.0364 0.0706 0.0639 0.0136 0.0136 39 FE2 2px 0.2090 1.0348 -0.3917 -0.1246 0.4237 -0.5121 -1.0890 -0.7606 -0.1902 -0.3986 40 FE2 2px 0.3447 0.0735 -0.4152 -0.1207 0.7470 0.4214 0.4590 0.4760 -0.1743 0.2648 41 FE2 2pz 0.0011 0.0005 -0.0018 0.0108 -0.0008 0.0088 -0.0023 -0.0028 0.0014 -0.0014 42 FE2 2pz 0.0080 0.0035 -0.0131 0.0784 -0.0058 0.0641 -0.0169 -0.0204 0.0104 -0.0105 43 FE2 2pz -0.0365 0.0438 -0.0195 0.1139 -0.0035 0.0218 0.0169 -0.0029 0.0177 -0.0118 44 FE2 2pz 0.7995 -0.4288 0.7629 -1.4335 -0.0706 0.5731 -0.9051 0.4903 -1.2552 -0.1576 45 FE2 2pz 0.7847 -1.7619 0.5046 -2.8037 0.1255 1.6579 -1.9274 -0.2359 -0.4353 -0.7221 46 FE2 3d0 0.0254 0.0207 -0.0271 0.0813 -0.0063 0.0289 -0.0016 0.0357 -0.0172 -0.0298 47 FE2 3d0 -0.0370 0.0170 -0.0225 0.0635 0.0065 0.0315 -0.0356 0.0350 -0.0345 -0.0426 48 FE2 3d0 1.0620 -0.6948 1.0063 -1.6026 -0.1240 0.2130 -0.1284 -0.7942 -0.5899 0.7295 49 FE2 3d1+ -0.0923 0.0165 0.0202 0.0344 -0.0217 -0.1053 -0.1149 -0.0459 0.0350 -0.0737 50 FE2 3d1+ -0.0592 0.0089 0.0069 0.0181 -0.0289 -0.0493 -0.0538 -0.0139 0.0281 -0.0620 51 FE2 3d1+ 0.0497 0.2849 -0.0405 0.2633 -0.0476 0.0728 0.3033 -0.7615 -0.6798 0.1968 52 FE2 3d2+ -0.0580 0.0448 0.0126 0.0558 -0.0064 -0.0729 -0.0705 -0.1166 -0.0627 0.0348 53 FE2 3d2+ -0.0380 0.0349 0.0035 0.0215 -0.0339 -0.0325 0.0080 -0.0918 -0.0555 -0.0118 54 FE2 3d2+ 0.0749 -0.3582 0.0072 -0.3451 0.4044 0.0891 -0.2159 1.0179 0.9161 -0.7705 55 FE2 4f0 -0.0020 0.0006 -0.0001 0.0006 0.0003 -0.0006 0.0007 0.0005 0.0010 0.0003 56 FE2 4f1+ 0.0000 0.0004 0.0001 -0.0007 -0.0003 0.0005 0.0005 0.0013 -0.0006 0.0028 57 FE2 4f2+ 0.0002 -0.0008 -0.0001 -0.0008 -0.0006 0.0009 0.0005 0.0022 0.0007 0.0012 58 FE2 4f3+ 0.0002 0.0018 0.0002 0.0023 -0.0004 0.0017 0.0003 0.0009 -0.0003 -0.0002 59 H1 1s -0.0620 -0.0147 0.0080 -0.0465 0.0249 -0.0398 -0.0174 0.0111 0.0011 0.1628 60 H1 1s -0.4511 -0.1352 0.0354 -0.4212 0.2320 -0.5102 -0.2760 0.3792 -0.0197 1.8869 61 H23 1s -0.0988 -0.0551 -0.0277 -0.0916 0.0368 -0.0800 0.0640 -0.1330 0.0678 -0.1703 62 H23 1s -0.8226 -0.3794 -0.3191 -0.5837 0.1683 -1.0205 0.7731 -1.3089 0.0132 -2.2854 63 O1 1s -0.0607 -0.0139 0.0054 -0.0280 0.0543 -0.0536 -0.0309 -0.0168 -0.0258 0.0448 64 O1 1s 0.1919 0.0635 -0.0314 0.2110 -0.5086 0.5461 0.2405 0.2509 0.1032 -0.3588 65 O1 2px -0.0606 -0.0092 -0.0135 0.0114 0.0441 -0.0157 0.0084 -0.0982 -0.0265 -0.1376 66 O1 2px 0.0372 -0.0152 -0.0118 -0.0167 0.1282 -0.0266 0.0739 -0.3629 -0.0443 -0.4370 67 O1 2px 0.5398 0.1353 0.1717 0.2180 -0.3628 0.8794 0.3989 -0.2262 0.0259 -1.4755 68 O1 2pz -0.0323 -0.0465 -0.0090 0.0908 -0.0752 -0.0705 -0.0434 -0.0719 0.0364 0.0291 69 O1 2pz -0.0793 -0.0452 0.0581 0.2282 -0.1784 -0.1779 -0.0690 -0.1409 0.0876 0.0487 70 O1 2pz 0.5425 0.4069 -2.1677 -2.3431 1.0342 1.5224 -0.7797 0.4551 0.4559 -0.7833 71 O1 3d0 0.0035 0.0011 0.0013 0.0073 0.0027 0.0059 -0.0081 0.0040 0.0071 -0.0115 72 O1 3d1+ -0.0008 0.0007 -0.0171 -0.0006 -0.0011 0.0007 -0.0066 -0.0035 -0.0005 0.0007 73 O1 3d2+ -0.0094 -0.0023 0.0008 -0.0035 0.0009 0.0014 -0.0031 0.0036 0.0065 0.0167 74 O23 1s -0.1433 -0.0569 -0.0330 -0.0644 -0.0008 -0.0556 0.0387 0.0265 -0.0341 -0.0189 75 O23 1s 0.6501 0.3399 0.2309 0.6509 0.2456 0.6047 -0.4790 -0.1179 0.1243 0.2923 76 O23 2px 0.0657 -0.0054 -0.0284 0.0628 -0.0406 -0.0106 -0.0288 0.0503 0.1146 -0.1680 77 O23 2px 0.0233 -0.0171 -0.0741 0.1780 0.0002 -0.0710 -0.1310 0.1010 0.2349 -0.4283 78 O23 2px -1.2722 -0.6087 0.0649 -1.4880 -0.7912 -0.9680 0.4903 0.7797 0.5675 -2.4649 79 O23 2py 0.1499 0.0649 0.0067 0.0688 0.0459 -0.0211 0.0677 -0.2231 -0.0771 -0.2042 80 O23 2py 0.0718 0.1665 -0.0389 0.2538 0.1515 -0.0688 0.1848 -0.6011 -0.3268 -0.5996 81 O23 2py -0.8014 -0.2535 -0.5873 -0.5086 0.4160 -1.6389 1.0569 -1.4917 -1.3747 -1.5209 82 O23 2pz 0.0440 -0.0484 -0.1735 0.0446 0.0782 0.0092 0.1302 0.0052 0.0801 0.0502 83 O23 2pz 0.0520 0.0056 -0.2581 0.1104 0.1785 0.0026 0.2709 0.0296 0.1615 0.0849 84 O23 2pz -0.0251 -2.9319 0.0601 -1.1889 -0.4834 1.1802 -2.1642 -0.6848 1.2484 -0.7969 85 O23 3d2- -0.0115 -0.0035 0.0006 -0.0056 0.0184 -0.0004 0.0016 -0.0336 0.0034 -0.0003 86 O23 3d1- -0.0038 0.0306 0.0168 -0.0105 -0.0097 -0.0062 -0.0072 0.0000 0.0032 -0.0008 87 O23 3d0 0.0052 0.0083 0.0023 0.0222 -0.0065 0.0296 -0.0016 0.0031 -0.0143 0.0122 88 O23 3d1+ 0.0024 0.0090 0.0115 -0.0078 0.0104 0.0027 0.0127 0.0083 0.0023 -0.0043 89 O23 3d2+ 0.0165 0.0081 0.0008 0.0156 0.0165 -0.0063 -0.0100 -0.0116 -0.0198 0.0152 90 N12 1s 0.0248 -0.0260 -0.0387 -0.0140 -0.0727 -0.0166 -0.0278 -0.0095 -0.0090 -0.0020 91 N12 2px 0.0080 -0.0918 0.1379 0.0334 -0.0744 0.0434 0.0738 -0.0390 -0.0067 0.0703 92 N12 2px 0.2003 -0.4633 0.6608 0.0278 -0.0256 0.4280 0.6203 -0.5610 -0.0776 0.5279 93 N12 2py -0.0272 0.0990 0.0440 -0.0246 0.1009 0.0477 -0.0220 -0.0176 0.1187 -0.0316 94 N12 2py -0.0432 0.2533 0.3140 -0.3103 0.7701 0.3517 -0.3250 -0.0254 1.3910 -0.1313 95 N12 2pz -0.1677 0.0405 0.0191 -0.0563 0.0648 0.0628 -0.0129 0.0403 -0.1545 -0.0955 96 N12 2pz -0.7048 0.0889 0.2897 -0.0885 0.6418 0.6304 -0.3519 0.4108 -1.6426 -0.6153 97 N3 1s 0.0194 -0.0274 -0.0089 -0.0098 0.0414 -0.0124 0.0029 0.0289 -0.0142 -0.0022 98 N3 2px 0.0991 -0.0841 -0.0459 0.0294 -0.0374 -0.0538 -0.0214 0.0231 -0.0497 -0.0068 99 N3 2px 0.3155 -0.4050 -0.1442 0.3600 0.0869 -0.5165 -0.1566 0.4205 -0.5256 -0.0786 100 N3 2pz -0.0529 0.0050 0.0287 0.0318 -0.0553 0.0020 -0.0855 0.0491 -0.0477 0.0209 101 N3 2pz -0.2840 0.0645 0.1448 0.1091 -0.5529 0.1794 -0.5121 0.1979 -0.3685 -0.1482 102 N45 1s 0.0070 0.0305 0.0210 0.0059 -0.0034 -0.0194 0.0658 0.0430 -0.0126 -0.0097 103 N45 2px -0.0145 0.0380 -0.1617 -0.0599 -0.0078 0.1128 0.0200 -0.0335 -0.0366 0.0948 104 N45 2px -0.0313 0.3963 -0.6884 -0.1653 -0.1320 0.4984 0.2002 -0.6244 -0.4695 0.7374 105 N45 2py 0.0118 -0.1508 -0.0239 0.0269 0.0554 0.0595 -0.0667 -0.0617 0.0330 0.0090 106 N45 2py 0.0936 -0.6374 0.0325 0.1495 0.3110 0.1264 -0.6903 -0.2851 0.6036 -0.0502 107 N45 2pz 0.1157 0.0272 0.0179 -0.0702 0.0210 0.0252 -0.0157 0.0303 0.0433 0.0099 108 N45 2pz 0.9796 -0.4191 0.3652 -1.2609 0.0984 0.4277 0.0452 0.1525 0.0546 0.1592 109 N6 1s 0.0027 0.0394 0.0164 0.0053 -0.0092 -0.0423 -0.0246 -0.0010 -0.0031 0.0081 110 N6 2px 0.0345 0.0744 -0.0027 -0.0033 0.0033 -0.0342 0.0258 0.0377 0.0029 -0.0324 111 N6 2px 0.1142 0.4195 -0.0531 -0.0815 0.1231 -0.3688 -0.2776 0.3153 0.0362 -0.1764 112 N6 2pz 0.0392 0.0130 0.0861 -0.0477 -0.0485 -0.0006 -0.0064 -0.0738 -0.0067 -0.0373 113 N6 2pz 0.3637 0.0343 0.5169 -0.5128 -0.2286 -0.1205 -0.3694 -0.6221 -0.2433 0.0938 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2311 0.2647 0.2892 0.2922 0.3313 0.3899 0.6410 0.7157 0.7504 0.7988 1 FE1 1s -0.0056 0.0010 0.0678 -0.0223 -0.0473 0.0194 0.0263 0.0017 0.0000 -0.0013 2 FE1 1s -0.0065 0.0067 0.1207 -0.0377 -0.0878 0.0437 0.0873 0.0005 0.0013 0.0595 3 FE1 1s -0.0405 -0.0183 0.3097 -0.1106 -0.2027 0.0534 -0.0460 0.0181 -0.0032 -0.2760 4 FE1 1s 0.6575 0.2156 -2.1399 1.0860 1.2970 -1.1758 0.7834 -0.0755 -0.0635 1.3246 5 FE1 1s -3.5510 -2.1329 -1.4852 0.7206 0.8323 13.1876 -0.0698 -0.1877 0.3876 -3.9482 6 FE1 1s -0.1032 -0.1062 -0.2285 -0.2067 0.2855 0.8040 -0.1118 -0.1026 0.0121 0.0765 7 FE1 2px 0.0020 0.0101 -0.0084 -0.0027 -0.0124 0.0030 0.0022 0.0151 -0.0074 0.0015 8 FE1 2px 0.0147 0.0744 -0.0612 -0.0200 -0.0910 0.0221 0.0164 0.1127 -0.0557 0.0113 9 FE1 2px 0.0230 0.0595 -0.0450 -0.0387 -0.0926 0.0144 -0.0094 -0.0702 0.0387 -0.0090 10 FE1 2px -0.6117 -0.3043 1.1483 0.8440 1.8176 -0.2988 0.0637 0.4676 0.0466 0.0264 11 FE1 2px 0.0508 -0.8569 0.4856 0.1180 0.7366 -0.4618 -0.0532 -0.6756 0.0537 -0.0204 12 FE1 2pz -0.0007 -0.0023 -0.0138 0.0052 0.0073 0.0099 0.0161 0.0001 -0.0012 0.0133 13 FE1 2pz -0.0051 -0.0172 -0.1010 0.0378 0.0536 0.0734 0.1203 0.0006 -0.0088 0.1000 14 FE1 2pz -0.0077 -0.0008 -0.1388 0.0311 0.0903 0.0174 -0.0786 -0.0089 0.0090 0.0150 15 FE1 2pz -0.1175 -0.2000 3.0616 -0.1455 -2.2266 -0.2619 0.2738 -0.0340 0.0918 -0.6159 16 FE1 2pz 0.6964 0.4970 0.4562 0.0635 -0.4373 -3.2560 -0.2064 0.2528 -0.1012 -0.0394 17 FE1 3d0 -0.0100 0.0029 -0.0495 -0.0450 0.0639 0.0699 -0.1520 -0.0041 0.0046 0.3201 18 FE1 3d0 -0.0080 -0.0118 0.0119 -0.0555 0.0254 -0.0021 0.2460 0.0086 -0.0132 -0.5884 19 FE1 3d0 0.7530 1.0204 -1.6785 0.0707 0.8906 -2.6265 -0.7783 0.2971 -0.1985 1.9831 20 FE1 3d1+ 0.0733 -0.0270 0.0191 -0.0218 -0.0111 -0.0006 -0.0294 -0.1366 0.1216 -0.0337 21 FE1 3d1+ 0.0414 -0.0275 -0.0090 0.0039 0.0407 -0.0176 0.0723 0.4652 -0.3236 0.0832 22 FE1 3d1+ -1.8531 0.6172 -0.9063 -0.6481 -1.5445 -0.1231 -0.0757 -1.1434 0.3065 0.0013 23 FE1 3d2+ 0.0700 0.0472 -0.0001 0.0116 0.0174 0.0008 0.0021 0.0486 0.0631 0.0000 24 FE1 3d2+ 0.0910 0.0586 -0.0188 0.0177 -0.0210 0.0394 -0.0212 -0.2174 -0.0421 -0.0132 25 FE1 3d2+ -2.1739 -1.5643 0.2862 -0.1448 0.3065 -0.5220 0.0419 -0.1400 -0.1004 0.1057 26 FE1 4f0 0.0003 0.0014 -0.0008 -0.0031 0.0017 -0.0012 -0.0024 -0.0003 0.0000 0.0055 27 FE1 4f1+ -0.0008 0.0016 -0.0009 -0.0017 -0.0022 -0.0007 -0.0004 -0.0012 0.0019 0.0001 28 FE1 4f2+ -0.0006 -0.0027 0.0006 0.0011 0.0022 -0.0005 0.0001 0.0016 0.0002 0.0000 29 FE1 4f3+ 0.0009 0.0005 0.0022 -0.0008 -0.0016 -0.0007 0.0008 0.0000 -0.0002 -0.0002 30 FE2 1s 0.0047 0.0175 -0.0182 -0.0695 0.0512 -0.0283 0.0252 -0.0034 -0.0015 0.0104 31 FE2 1s 0.0053 0.0325 -0.0317 -0.1258 0.0953 -0.0636 0.0981 -0.0149 0.0063 0.0251 32 FE2 1s 0.0346 0.0727 -0.0865 -0.3087 0.2180 -0.0786 -0.1084 0.0213 -0.0470 0.0369 33 FE2 1s -0.3453 -0.6767 0.3944 2.3348 -1.3048 1.1688 1.2767 -0.2488 0.3174 -1.0817 34 FE2 1s 3.3464 2.2097 1.3223 -0.6508 -0.9228 -13.2021 -0.3275 0.3519 -0.4804 3.7737 35 FE2 1s 0.1448 0.0975 0.4233 -0.0773 -0.2636 -0.8333 -0.0875 0.0774 -0.0083 -0.0589 36 FE2 2px -0.0044 0.0025 0.0098 0.0060 0.0123 -0.0017 0.0011 -0.0074 -0.0164 -0.0007 37 FE2 2px -0.0325 0.0186 0.0720 0.0438 0.0906 -0.0126 0.0083 -0.0552 -0.1234 -0.0050 38 FE2 2px -0.0315 0.0089 0.0783 0.0272 0.0974 -0.0089 -0.0020 0.0335 0.0768 0.0025 39 FE2 2px 0.4900 0.6486 -1.3184 -0.4194 -1.7858 0.3751 -0.0542 -0.4345 -0.2117 -0.0056 40 FE2 2px 0.2843 -0.5217 -0.7284 -0.5589 -0.7658 -0.0758 0.0184 0.5000 0.4597 -0.0265 41 FE2 2pz -0.0023 0.0031 -0.0040 -0.0112 0.0086 0.0135 -0.0204 0.0022 -0.0030 0.0100 42 FE2 2pz -0.0167 0.0228 -0.0296 -0.0819 0.0633 0.0996 -0.1521 0.0165 -0.0227 0.0753 43 FE2 2pz -0.0065 0.0252 -0.0632 -0.1126 0.0997 0.0352 0.0727 -0.0075 -0.0009 -0.0649 44 FE2 2pz 0.0018 -0.6674 1.9088 2.0630 -2.3341 -0.7148 0.2226 -0.0567 0.1585 -0.5384 45 FE2 2pz 0.7466 0.4833 0.6592 -0.2223 -0.3942 -3.0632 0.2752 0.0077 0.0106 0.6478 46 FE2 3d0 0.0248 0.0046 0.0847 0.0039 -0.0589 -0.1237 -0.1488 -0.0005 0.0196 0.2769 47 FE2 3d0 0.0396 -0.0009 0.0446 -0.0415 -0.0142 0.0098 0.2363 0.0041 -0.0359 -0.4709 48 FE2 3d0 -1.3575 -0.7101 0.7306 1.2360 -1.0913 3.2335 -0.2437 -0.0925 0.2458 -0.7300 49 FE2 3d1+ 0.0619 0.0967 0.0271 0.0778 -0.0074 0.0325 0.0126 -0.0728 -0.2508 -0.0421 50 FE2 3d1+ 0.0315 0.0810 0.0204 0.0379 0.0320 0.0247 -0.0129 0.1713 0.5666 0.0667 51 FE2 3d1+ -1.6105 -0.3341 -1.3261 -0.7271 -1.5451 -0.7097 0.0314 -0.7468 -0.7933 0.0065 52 FE2 3d2+ -0.0648 0.0816 0.0030 0.0334 -0.0015 -0.0767 0.0019 -0.1058 0.0336 0.0657 53 FE2 3d2+ -0.0949 0.0708 0.0183 0.0481 0.0245 0.0346 0.0075 0.1795 0.0174 -0.1210 54 FE2 3d2+ 2.2509 -0.8933 -0.3992 -0.3588 -0.5719 0.8235 -0.0748 0.3385 -0.0631 0.0378 55 FE2 4f0 0.0008 -0.0002 -0.0035 0.0014 0.0012 -0.0021 0.0019 0.0001 -0.0005 -0.0018 56 FE2 4f1+ 0.0003 0.0006 0.0022 0.0002 0.0025 -0.0007 -0.0002 0.0002 0.0025 0.0000 57 FE2 4f2+ -0.0011 0.0016 0.0022 0.0004 0.0028 0.0000 0.0000 0.0008 0.0005 0.0002 58 FE2 4f3+ -0.0007 0.0004 -0.0008 -0.0019 0.0019 0.0008 0.0004 -0.0001 -0.0004 -0.0008 59 H1 1s 0.0157 -0.0160 0.0253 -0.0748 0.0032 -0.0059 0.0834 -0.0543 0.1441 -0.0756 60 H1 1s 0.2716 -0.5866 0.7858 -1.9134 0.0426 -0.0697 -0.2882 0.0526 -0.1877 0.0912 61 H23 1s -0.0323 0.0238 0.0295 -0.0482 -0.0122 0.0956 0.2037 0.0799 -0.2063 -0.2136 62 H23 1s -0.2952 0.9543 1.2044 -1.8185 0.0785 0.2230 -0.6355 0.0083 0.1585 0.2927 63 O1 1s 0.0189 -0.0692 -0.0140 0.0031 -0.0039 -0.0202 -0.0247 -0.0064 0.0084 0.0175 64 O1 1s -0.1933 1.0557 0.0995 0.3468 0.0581 0.1447 -0.0180 -0.0866 0.2197 -0.1192 65 O1 2px -0.0114 0.0252 -0.1265 0.2705 -0.0057 -0.0191 0.0634 -0.0320 0.0783 -0.0019 66 O1 2px -0.0508 0.0015 -0.4075 0.7951 -0.0377 -0.0079 -0.0217 -0.0302 0.0980 0.0496 67 O1 2px -0.5117 1.9836 -0.5623 2.1167 0.0298 0.3792 0.1848 0.0077 0.0182 0.0665 68 O1 2pz 0.0684 0.0395 0.0019 0.0127 -0.2162 0.0197 -0.0039 0.0499 0.0094 -0.0049 69 O1 2pz 0.1694 0.1129 -0.0745 -0.0330 -0.6291 -0.0302 0.0280 0.0186 0.0252 -0.1092 70 O1 2pz 2.8885 1.0780 -0.9516 -0.6412 -0.0323 -2.5847 -0.2093 0.8076 -0.0433 1.5400 71 O1 3d0 -0.0005 -0.0061 0.0010 -0.0011 -0.0007 0.0045 -0.0249 0.0029 -0.0092 0.0258 72 O1 3d1+ -0.0006 0.0015 0.0071 0.0036 -0.0161 -0.0039 0.0035 0.0197 0.0089 -0.0111 73 O1 3d2+ -0.0006 0.0064 -0.0009 0.0039 0.0004 0.0029 0.0216 -0.0125 0.0342 -0.0256 74 O23 1s 0.0011 0.0449 -0.0081 0.0626 0.0025 -0.0342 -0.0428 -0.0066 0.0124 0.0459 75 O23 1s 0.1059 -0.8497 -0.2254 -0.1139 -0.0404 -0.0916 -0.0241 0.1582 -0.2831 -0.2159 76 O23 2px -0.0304 0.0773 0.1182 -0.1786 0.0052 0.0442 -0.0581 0.0664 -0.2662 -0.0040 77 O23 2px -0.0302 0.0292 0.2815 -0.4820 0.0071 0.0734 0.0051 -0.1233 0.4156 -0.0710 78 O23 2px -0.3918 0.8562 0.9928 -0.9091 -0.0320 0.7770 -0.2564 0.2982 -0.4132 -0.0258 79 O23 2py -0.0160 0.1140 0.1786 -0.3083 0.0216 0.0136 -0.1742 -0.0538 0.2216 0.0192 80 O23 2py -0.0259 0.1883 0.3942 -0.7378 0.0352 0.0382 0.0863 0.0793 -0.2452 -0.1681 81 O23 2py -0.1931 2.0818 1.3127 -1.5496 0.2543 -0.0470 -0.3335 -0.1739 0.1759 -0.1132 82 O23 2pz -0.0519 -0.0750 0.2567 0.1320 -0.0574 -0.0072 -0.0067 -0.0295 -0.0022 0.0097 83 O23 2pz -0.0905 -0.1487 0.6114 0.2979 -0.0322 -0.1720 0.0482 0.0152 0.0174 -0.2716 84 O23 2pz 0.1910 1.2225 -0.5736 -0.7774 1.5455 -7.7059 -0.2880 -0.5990 -0.5544 3.3264 85 O23 3d2- 0.0000 -0.0176 -0.0162 0.0127 -0.0022 0.0022 0.0508 0.0097 -0.0185 -0.0556 86 O23 3d1- -0.0154 0.0056 -0.0352 -0.0151 0.0136 0.0122 -0.0033 0.0440 0.0129 0.0370 87 O23 3d0 0.0015 0.0123 0.0040 -0.0047 0.0032 -0.0121 -0.0601 -0.0029 0.0146 0.0802 88 O23 3d1+ 0.0238 0.0010 -0.0077 -0.0010 0.0273 0.0238 -0.0064 -0.0095 -0.0149 0.0026 89 O23 3d2+ 0.0069 -0.0137 0.0003 -0.0129 0.0021 -0.0217 -0.0341 -0.0236 0.0735 0.0444 90 N12 1s 0.0175 -0.0422 -0.0054 0.0139 0.0394 -0.0103 0.0641 0.0726 -0.0342 0.0808 91 N12 2px 0.0866 0.0375 -0.0233 0.0128 0.0802 -0.0844 -0.2492 -0.0351 0.0218 -0.2556 92 N12 2px 1.1642 0.8540 0.1714 0.1387 -0.0589 -0.2520 0.2639 0.6808 -0.2535 0.5618 93 N12 2py -0.0401 -0.0307 -0.0875 0.0047 0.0826 -0.1591 -0.4940 -0.3932 0.1907 -0.5075 94 N12 2py -1.0209 0.0105 0.1908 -0.0294 -0.2673 -0.9086 0.3704 0.3695 -0.1882 1.0058 95 N12 2pz 0.0764 -0.0769 -0.0347 0.0116 0.0808 -0.0414 -0.2476 -0.2710 0.0966 -0.3184 96 N12 2pz 0.3605 -0.2333 0.6671 0.0215 0.0981 0.6974 0.8240 0.4702 -0.1784 0.4168 97 N3 1s -0.0053 0.0411 -0.0305 -0.0017 -0.0187 0.0064 0.0134 -0.0764 0.0296 0.0282 98 N3 2px -0.0349 -0.0392 0.0546 -0.0016 -0.0229 0.0756 0.1616 -0.2318 0.0981 0.1329 99 N3 2px -0.6634 -0.0729 -0.0552 -0.0024 0.1589 0.3481 -0.0045 0.4699 -0.1664 -0.3564 100 N3 2pz -0.0571 0.0555 -0.0478 -0.0180 0.0013 -0.0906 -0.1200 0.4474 -0.1498 -0.2189 101 N3 2pz -0.3903 -0.3429 0.2081 -0.2186 -0.3462 0.2568 0.4069 -1.0326 0.3218 0.3128 102 N45 1s -0.0003 -0.0418 -0.0225 -0.0009 -0.0449 -0.0189 0.0702 -0.0486 -0.0629 -0.0239 103 N45 2px -0.0780 0.0020 0.0099 0.0344 -0.0777 0.1144 -0.2966 0.0442 -0.0297 0.0641 104 N45 2px -1.2699 0.4470 -0.1204 -0.0290 0.1777 0.3202 0.2974 -0.5110 -0.5137 -0.2001 105 N45 2py 0.0124 -0.0707 0.0334 0.0843 -0.1043 0.2278 -0.5251 0.3046 0.3566 0.1299 106 N45 2py 0.7067 -0.0303 -0.2175 -0.0372 0.1865 1.5471 0.4235 -0.2456 -0.2665 -0.3462 107 N45 2pz 0.0263 0.0830 -0.0059 -0.0509 0.0772 -0.0021 0.2767 -0.2052 -0.2265 -0.0794 108 N45 2pz 0.0303 -0.2410 0.3229 0.4061 -0.0480 0.9749 -0.7563 0.4671 0.4618 0.1529 109 N6 1s 0.0019 0.0257 0.0333 0.0317 0.0256 0.0037 0.0340 0.0346 0.0810 -0.0136 110 N6 2px 0.0447 -0.0105 -0.0570 -0.0793 0.0228 -0.0657 0.2983 0.1654 0.4386 -0.0848 111 N6 2px 0.6934 0.2339 0.2062 0.1388 -0.1270 -0.4501 -0.2707 -0.3140 -0.7114 0.2110 112 N6 2pz -0.0637 -0.0411 -0.0573 -0.0556 -0.0098 -0.0243 0.1341 0.1613 0.2914 -0.0388 113 N6 2pz -0.6877 0.0428 -0.1131 0.1597 -0.3902 0.2308 -0.3718 -0.3617 -0.5789 0.1042 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8181 0.8778 0.9535 1.0711 1.0829 1.1690 1.1835 1.1919 1.2225 1.2447 1 FE1 1s -0.0069 -0.0031 0.0003 -0.0065 -0.0063 0.0054 -0.0234 -0.0482 -0.0051 -0.0190 2 FE1 1s -0.0036 -0.0077 -0.0092 -0.0143 -0.0069 0.0115 -0.0574 -0.1216 -0.0082 -0.0348 3 FE1 1s -0.0860 -0.0130 0.0410 -0.0339 -0.0586 0.0236 -0.0685 -0.1320 -0.0341 -0.1160 4 FE1 1s 1.5039 0.2759 -0.3152 0.8593 0.6993 -0.0260 0.4097 1.0185 0.1118 0.4627 5 FE1 1s -4.9682 -1.5614 1.3002 -0.1308 -0.6258 0.0108 0.4481 1.6794 -0.0851 -0.0785 6 FE1 1s 0.0416 0.0232 0.0050 -0.0502 -0.2093 0.0467 -0.0944 -0.1323 0.0418 0.2716 7 FE1 2px -0.0005 -0.0069 0.0044 -0.0017 -0.0028 0.0002 0.0013 -0.0016 -0.0030 0.0073 8 FE1 2px -0.0035 -0.0519 0.0330 -0.0127 -0.0212 0.0020 0.0097 -0.0126 -0.0233 0.0559 9 FE1 2px 0.0051 0.0191 -0.0109 0.0133 0.0006 -0.0178 -0.0231 0.0291 0.0152 -0.0353 10 FE1 2px -0.0137 0.0771 -0.2432 -0.2341 0.1800 0.4134 -0.0717 -0.1726 -0.0697 -0.1226 11 FE1 2px 0.0494 0.3609 -0.0154 0.2353 0.0079 -0.3614 0.0006 -0.0334 0.1151 -0.1740 12 FE1 2pz 0.0139 0.0011 -0.0038 -0.0021 0.0034 -0.0025 0.0018 -0.0010 -0.0025 -0.0063 13 FE1 2pz 0.1047 0.0082 -0.0287 -0.0166 0.0258 -0.0191 0.0139 -0.0083 -0.0194 -0.0487 14 FE1 2pz -0.0735 -0.0063 0.0115 0.0156 -0.0044 0.0010 0.0306 0.0845 0.0247 0.0696 15 FE1 2pz -0.6690 -0.0780 0.1091 -0.4045 -0.4850 0.2137 -0.7578 -1.5554 -0.1404 -0.5451 16 FE1 2pz 0.7044 0.1735 -0.1467 -0.0630 0.3248 -0.0732 -0.0006 -0.2362 -0.0253 -0.3752 17 FE1 3d0 -0.2430 -0.0409 -0.0075 0.0755 0.0390 0.0662 -0.1502 -0.2765 -0.0127 -0.0620 18 FE1 3d0 0.4436 0.0740 0.0188 -0.1008 -0.0523 -0.1594 0.3955 0.7592 0.0219 0.1673 19 FE1 3d0 0.9115 0.2162 -0.4283 -0.1250 0.5977 -0.1564 0.0142 -0.4448 0.0074 -0.4896 20 FE1 3d1+ 0.0262 -0.2720 -0.2008 -0.1001 0.2462 0.1344 0.0970 -0.0962 0.2066 0.1766 21 FE1 3d1+ -0.0515 0.4790 0.4574 0.2289 -0.5633 -0.3295 -0.2855 0.2776 -0.4138 -0.3522 22 FE1 3d1+ 0.1241 -0.3806 -0.7156 0.1190 -0.1537 0.0488 -0.0087 0.1336 0.2942 0.4016 23 FE1 3d2+ 0.0289 -0.3071 -0.3263 0.1257 -0.3185 -0.0036 0.0592 0.0499 -0.1004 -0.0781 24 FE1 3d2+ -0.0617 0.6762 0.6662 -0.2651 0.7184 -0.0181 -0.1198 -0.1486 0.2163 0.1283 25 FE1 3d2+ 0.1725 -0.9956 -0.9195 0.1651 -0.6720 0.0641 -0.3575 0.2149 0.0969 0.0688 26 FE1 4f0 -0.0011 0.0006 -0.0009 0.0010 0.0004 -0.0013 0.0031 0.0051 -0.0013 -0.0020 27 FE1 4f1+ 0.0009 -0.0016 0.0009 0.0007 -0.0001 -0.0014 -0.0026 0.0010 -0.0005 -0.0019 28 FE1 4f2+ 0.0001 -0.0023 -0.0007 -0.0015 0.0022 -0.0033 -0.0047 -0.0005 -0.0011 0.0004 29 FE1 4f3+ 0.0010 0.0007 0.0000 0.0009 -0.0013 0.0013 -0.0028 -0.0053 -0.0016 -0.0035 30 FE2 1s 0.0099 0.0048 -0.0046 -0.0025 0.0032 -0.0122 0.0274 0.0440 0.0025 0.0147 31 FE2 1s -0.0318 0.0039 -0.0088 -0.0034 0.0059 -0.0287 0.0664 0.1097 0.0049 0.0232 32 FE2 1s 0.2711 0.0469 -0.0234 -0.0281 0.0160 -0.0442 0.0865 0.1221 0.0132 0.1064 33 FE2 1s -1.3869 -0.2892 0.2971 0.8099 -0.0757 0.5298 -0.7753 -0.7355 -0.0946 -0.3003 34 FE2 1s 4.9017 1.4338 -1.2475 0.4398 0.9407 0.0666 -0.4786 -1.6720 0.0136 0.0179 35 FE2 1s -0.0176 0.0175 -0.0138 -0.1227 0.0629 -0.0835 0.1183 0.1191 -0.0239 -0.2560 36 FE2 2px -0.0004 -0.0089 -0.0001 -0.0020 0.0011 -0.0022 0.0024 -0.0027 -0.0049 0.0032 37 FE2 2px -0.0028 -0.0672 -0.0006 -0.0151 0.0088 -0.0167 0.0181 -0.0207 -0.0379 0.0248 38 FE2 2px 0.0092 0.0240 -0.0085 0.0115 -0.0033 -0.0014 -0.0324 0.0086 0.0318 -0.0279 39 FE2 2px -0.0677 0.0770 0.2123 -0.2468 0.0951 0.3184 0.0648 0.2892 -0.1120 0.2105 40 FE2 2px -0.0335 0.3402 -0.1029 0.2060 0.0365 -0.3245 0.0472 -0.1258 0.4100 -0.0165 41 FE2 2pz 0.0123 0.0021 -0.0018 0.0020 0.0016 0.0001 0.0001 0.0007 -0.0009 -0.0034 42 FE2 2pz 0.0923 0.0160 -0.0135 0.0157 0.0122 0.0007 0.0008 0.0048 -0.0072 -0.0264 43 FE2 2pz 0.0186 0.0034 0.0045 -0.0114 -0.0037 -0.0194 0.0420 0.0689 0.0077 0.0488 44 FE2 2pz -0.7117 -0.1568 0.1352 0.4232 -0.1411 0.5077 -0.9497 -1.4206 -0.1175 -0.4602 45 FE2 2pz 0.2555 0.2014 -0.1728 0.0550 0.1451 -0.0094 -0.0116 -0.1521 -0.0425 -0.3160 46 FE2 3d0 -0.3012 -0.0252 0.0037 0.0943 0.0692 -0.0355 0.1346 0.2848 -0.0177 0.0449 47 FE2 3d0 0.5567 0.0549 -0.0131 -0.1350 -0.1294 0.1215 -0.3802 -0.7629 0.0274 -0.1293 48 FE2 3d0 -2.5367 -0.5911 0.4588 -0.1717 -0.2966 0.0117 0.0496 0.3732 0.0556 0.3759 49 FE2 3d1+ -0.0782 0.1833 -0.1978 0.0439 0.0172 -0.2006 0.0710 -0.1116 0.1413 0.1155 50 FE2 3d1+ 0.1386 -0.2730 0.4515 -0.0875 -0.0308 0.3886 0.0074 0.1718 -0.2533 -0.1912 51 FE2 3d1+ -0.0657 0.3655 -0.7571 0.0638 -0.0989 0.0301 0.1224 0.0199 -0.1722 0.5253 52 FE2 3d2+ 0.1012 -0.2610 0.4073 0.0279 -0.0698 -0.0762 0.1493 -0.1072 0.0993 -0.0326 53 FE2 3d2+ -0.1838 0.5903 -0.8204 -0.0310 0.1524 0.0765 -0.2542 0.1894 -0.1398 0.1345 54 FE2 3d2+ 0.0948 -1.0562 1.1643 -0.1744 -0.0377 -0.1704 -0.1925 0.2104 0.3224 -0.4131 55 FE2 4f0 0.0057 0.0008 -0.0007 0.0000 0.0005 -0.0009 0.0026 0.0056 -0.0007 -0.0010 56 FE2 4f1+ 0.0007 -0.0013 -0.0015 0.0007 0.0016 -0.0016 -0.0012 -0.0002 0.0024 0.0021 57 FE2 4f2+ 0.0000 0.0022 -0.0008 0.0014 -0.0016 0.0038 0.0037 -0.0024 0.0012 -0.0031 58 FE2 4f3+ 0.0007 0.0001 0.0001 0.0003 0.0006 -0.0011 0.0030 0.0054 0.0005 0.0037 59 H1 1s 0.0858 0.0221 -0.0306 0.1872 0.4137 0.6921 -0.4721 0.3739 -0.3461 -0.0345 60 H1 1s -0.1485 0.2978 0.0212 -0.0740 -0.8564 -1.6801 0.8649 -0.7564 0.7715 -0.0532 61 H23 1s 0.0899 -0.1370 0.1175 1.5539 0.3912 -0.1448 0.1639 -0.1525 0.1035 0.0352 62 H23 1s -0.1733 -0.0834 -0.1718 -3.4949 -0.6360 0.5871 -0.1692 0.2518 -0.5432 -0.1025 63 O1 1s -0.0081 0.0108 -0.0090 -0.0481 0.0724 0.1374 0.0082 0.0071 -0.0273 0.0343 64 O1 1s 0.1097 0.0887 -0.0167 0.0778 0.0708 0.1642 -0.1140 0.0921 -0.1664 -0.0087 65 O1 2px 0.0337 -0.0616 -0.0063 -0.1114 -0.0361 -0.1431 0.0709 -0.0809 0.2042 -0.0110 66 O1 2px -0.0886 -0.0071 -0.0106 -0.0708 0.2881 0.4017 0.0340 0.0349 -0.1912 0.1404 67 O1 2px -0.1259 -0.2142 -0.0032 -0.2099 0.6936 1.2926 -0.5189 0.4736 -0.6340 0.1311 68 O1 2pz -0.0080 0.0004 -0.0706 0.0222 -0.0553 -0.0210 0.0323 0.1632 -0.0554 0.0465 69 O1 2pz -0.1287 0.0013 0.0900 0.0326 -0.1725 0.0705 -0.1875 -0.1750 -0.1477 -0.2808 70 O1 2pz 1.8958 0.4729 0.2938 -0.0549 0.5830 -0.1057 -0.0084 -0.4713 0.1797 -0.0635 71 O1 3d0 -0.0358 0.0309 -0.0019 -0.0021 -0.0005 -0.0536 0.0138 -0.0216 0.0356 0.0059 72 O1 3d1+ -0.0152 0.0020 -0.0004 0.0128 -0.0500 0.0161 -0.0391 0.0020 -0.0520 -0.0391 73 O1 3d2+ 0.0290 -0.0052 -0.0047 0.0170 0.0673 0.1068 -0.0795 0.0593 -0.0319 -0.0048 74 O23 1s -0.0102 -0.0046 -0.0026 0.0959 -0.0871 -0.1317 -0.0343 0.0042 0.0525 -0.0155 75 O23 1s 0.1551 -0.0856 0.0457 0.4866 0.1406 -0.0579 0.0051 -0.0447 0.1245 0.0072 76 O23 2px -0.0790 0.1908 0.0279 0.2637 0.0167 0.7382 0.7524 -0.2326 -0.0710 -0.0172 77 O23 2px 0.1605 -0.2294 -0.0386 -0.3568 0.0955 -1.0835 -1.2143 0.3775 0.1931 0.0093 78 O23 2px 0.1827 -1.5723 0.1864 -1.4123 -0.4688 1.0404 0.0716 0.2380 -0.5203 0.0018 79 O23 2py 0.0352 -0.2247 0.0230 0.4535 0.2384 -0.3432 -0.5340 0.1729 0.2488 0.0590 80 O23 2py 0.0450 0.2382 -0.0282 -0.6993 -0.0398 0.7826 0.9949 -0.3716 -0.4924 -0.0132 81 O23 2py 0.1028 0.9330 -0.2017 -1.7197 -0.1089 0.2558 -0.2032 0.1211 -0.3165 0.1090 82 O23 2pz 0.0048 -0.0056 0.1131 -0.0425 0.1267 -0.1335 0.3255 0.5419 0.2135 0.6419 83 O23 2pz -0.2745 -0.0819 -0.0952 -0.0231 0.0028 0.2458 -0.5984 -1.3135 -0.1877 -1.2029 84 O23 2pz 4.1461 1.1879 -1.7541 0.3882 0.3118 -0.0529 -0.0147 -0.4198 0.0214 0.8996 85 O23 3d2- 0.0538 -0.0638 0.0201 0.2111 0.0254 0.0152 0.0937 -0.0465 -0.0005 -0.0015 86 O23 3d1- 0.0366 0.0150 0.0460 0.0089 -0.0301 -0.0161 0.0332 0.1438 -0.0439 0.0206 87 O23 3d0 -0.0572 -0.0386 -0.0026 -0.0764 -0.0385 0.0261 0.0047 0.0090 -0.0321 -0.0118 88 O23 3d1+ 0.0058 -0.0126 -0.1017 0.0103 -0.0198 -0.0095 0.0212 0.0823 -0.0310 0.0125 89 O23 3d2+ 0.0016 -0.0991 -0.0027 -0.1194 -0.0367 0.1083 0.0769 -0.0129 0.0064 -0.0105 90 N12 1s 0.0430 -0.0161 -0.0081 -0.0060 0.0049 0.0010 -0.0098 0.0093 0.0030 0.0185 91 N12 2px -0.1591 0.1116 0.1338 0.0638 -0.2013 0.2139 -0.1473 0.0074 0.4997 -0.1321 92 N12 2px 0.2402 0.2167 0.1425 -0.0778 0.1192 -0.1404 0.1569 -0.1768 -0.4743 0.0419 93 N12 2py -0.2636 0.0299 -0.0641 0.0733 -0.0822 -0.1770 0.0662 -0.2228 -0.4125 0.2149 94 N12 2py 0.5611 -0.2203 -0.4615 -0.1124 -0.1416 0.1134 -0.3819 -0.0530 0.2477 -0.2218 95 N12 2pz -0.1167 0.0857 0.1059 0.0747 -0.0330 -0.0066 0.1385 0.2877 -0.0102 -0.4915 96 N12 2pz 0.3311 0.0141 0.0693 0.0407 -0.1330 0.1483 -0.0547 -0.0347 -0.0661 0.6852 97 N3 1s 0.0201 0.0316 -0.0084 0.0122 -0.0085 0.0010 0.0111 0.0013 0.0016 0.0017 98 N3 2px 0.1124 0.0453 -0.1561 -0.0345 0.3854 -0.2948 0.2390 -0.0660 -0.2101 -0.4158 99 N3 2px -0.2384 -0.2202 0.0199 0.1116 -0.5225 0.2079 -0.2507 0.3260 0.0356 0.3692 100 N3 2pz -0.1188 -0.2344 -0.0027 -0.1616 0.4211 -0.1281 0.0607 -0.0615 -0.0393 -0.1451 101 N3 2pz 0.3116 0.2983 -0.1733 0.3010 -0.4399 0.0526 -0.0666 0.1685 0.1623 0.4390 102 N45 1s -0.0708 -0.0457 0.0152 -0.0108 -0.0060 0.0024 -0.0210 0.0073 -0.0102 -0.0062 103 N45 2px 0.2067 0.1291 -0.1146 0.0294 0.0130 0.0679 0.0726 0.1796 0.6362 -0.3253 104 N45 2px -0.6241 -0.0207 -0.1446 -0.0549 -0.0779 -0.0435 0.1242 -0.0826 -0.5511 0.4154 105 N45 2py 0.4125 0.1811 0.0581 0.0382 0.0549 -0.1867 0.2478 -0.0489 -0.4358 0.1249 106 N45 2py -1.0293 -0.6398 0.5434 -0.2906 -0.0948 -0.0425 -0.1816 0.4564 0.3865 -0.0961 107 N45 2pz -0.3071 -0.2048 0.1449 -0.1281 0.0263 -0.0887 0.0814 0.2659 -0.2989 -0.1584 108 N45 2pz 0.1994 0.1044 0.0602 0.0168 -0.0027 -0.0720 -0.0436 -0.0934 0.3678 0.3399 109 N6 1s -0.0349 0.0259 -0.0013 0.0069 -0.0013 0.0007 0.0142 -0.0114 0.0114 -0.0040 110 N6 2px -0.2404 0.1328 0.0633 0.0611 -0.0092 -0.0778 0.0926 -0.1931 -0.0091 0.2829 111 N6 2px 0.5844 -0.1982 0.1062 -0.0283 0.0709 0.0311 -0.2268 0.0036 -0.0341 -0.2640 112 N6 2pz -0.1513 0.1044 -0.0873 0.0044 -0.0330 0.0137 0.1358 0.1030 0.2480 -0.3877 113 N6 2pz 0.0919 -0.1113 -0.0599 -0.0844 -0.0437 0.0599 -0.0052 0.0062 -0.2422 0.5789 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2562 1.2611 1.2864 1.2894 1.3086 1.3496 1.3727 1.4494 1.5601 2.0731 1 FE1 1s 0.0023 0.0024 -0.0072 0.0052 -0.0040 0.0186 0.0138 -0.0004 0.0211 -0.0582 2 FE1 1s 0.0173 0.0037 -0.0271 0.0039 -0.0247 0.0759 0.0329 0.0179 0.0166 -0.2116 3 FE1 1s -0.0512 0.0162 0.0224 0.0596 0.0601 -0.0934 0.0459 -0.0990 0.2512 0.1173 4 FE1 1s -0.0187 -0.0500 -0.3845 -0.3239 -0.3705 0.4848 -0.2018 0.5610 -1.5643 0.3045 5 FE1 1s -0.5305 -0.0838 0.3735 -0.4696 0.3577 -4.5408 -2.2103 -2.8869 -0.2553 0.2951 6 FE1 1s 0.1480 -0.0260 0.0216 -0.1184 -0.0807 -0.2574 -0.0901 -0.1179 0.0688 -0.0165 7 FE1 2px -0.0035 0.0008 0.0007 -0.0042 0.0084 -0.0155 0.0351 0.0026 -0.0133 -0.0121 8 FE1 2px -0.0268 0.0059 0.0055 -0.0320 0.0643 -0.1195 0.2699 0.0202 -0.1033 -0.0958 9 FE1 2px 0.0346 0.0024 -0.0099 0.0364 -0.0477 0.1314 -0.2264 -0.0609 0.1008 0.1157 10 FE1 2px -0.2311 0.0426 0.0050 -0.0607 0.0384 -0.7924 0.1560 0.9914 -0.1326 -0.0595 11 FE1 2px -0.0998 -0.3762 0.2409 -0.1585 -0.1194 0.1252 0.2155 -0.0968 -0.0369 -0.0093 12 FE1 2pz -0.0024 -0.0012 0.0007 0.0009 0.0003 -0.0115 -0.0019 -0.0113 0.0161 -0.0538 13 FE1 2pz -0.0188 -0.0095 0.0055 0.0069 0.0025 -0.0882 -0.0141 -0.0875 0.1248 -0.4260 14 FE1 2pz 0.0122 -0.0037 -0.0040 -0.0254 -0.0072 0.0311 -0.0317 0.0645 -0.1925 0.5095 15 FE1 2pz 0.0315 0.0465 -0.0177 0.2886 0.1195 0.2677 0.4235 -0.2188 1.0413 -0.4022 16 FE1 2pz -0.0088 0.0595 0.2277 0.3788 0.2571 1.0186 0.4023 0.5576 -0.0559 0.0163 17 FE1 3d0 0.0441 0.0441 0.0164 0.0647 0.0075 0.2377 0.1236 0.1116 0.0780 0.0212 18 FE1 3d0 -0.1144 -0.0985 -0.0266 -0.1693 -0.0229 -0.6562 -0.3207 -0.3037 -0.1671 -0.0582 19 FE1 3d0 -0.0366 -0.0082 0.2665 0.4124 0.2896 1.0284 0.1516 0.5096 -0.9079 0.0295 20 FE1 3d1+ -0.1599 -0.0318 -0.0317 -0.0235 0.0949 -0.0339 0.0668 -0.0109 -0.0071 -0.0247 21 FE1 3d1+ 0.4085 0.0861 0.0052 0.0976 -0.2250 0.2709 -0.4005 -0.1261 0.0941 0.0671 22 FE1 3d1+ -0.5697 -0.2152 0.3336 0.1847 0.0179 0.4447 0.2451 -0.5470 0.0070 -0.0875 23 FE1 3d2+ 0.0268 0.0421 0.0877 0.0680 -0.1029 0.0491 -0.0054 -0.0322 -0.0038 0.0108 24 FE1 3d2+ -0.0792 -0.1215 -0.1649 -0.2108 0.2598 -0.2426 0.1688 0.1872 -0.0364 -0.0237 25 FE1 3d2+ -0.7049 -0.0609 0.5185 0.3409 -0.4714 0.1410 -0.4397 0.1996 0.0695 0.0352 26 FE1 4f0 -0.0030 -0.0012 0.0001 -0.0009 0.0000 -0.0127 -0.0026 -0.0089 0.0072 -0.0051 27 FE1 4f1+ 0.0021 -0.0034 -0.0007 -0.0009 -0.0024 0.0051 -0.0119 0.0000 0.0044 -0.0011 28 FE1 4f2+ -0.0023 0.0003 -0.0005 -0.0009 0.0029 -0.0094 0.0072 0.0097 -0.0032 0.0018 29 FE1 4f3+ -0.0018 -0.0001 -0.0025 0.0007 0.0003 -0.0046 0.0000 -0.0061 0.0059 -0.0078 30 FE2 1s -0.0050 0.0004 -0.0025 -0.0084 -0.0079 -0.0196 0.0003 0.0014 0.0239 -0.0451 31 FE2 1s -0.0302 -0.0040 -0.0292 -0.0249 -0.0254 -0.0603 -0.0146 -0.0107 0.0224 -0.1636 32 FE2 1s 0.0728 0.0234 0.1032 -0.0058 0.0050 0.0045 0.0795 0.0792 0.2663 0.0920 33 FE2 1s -0.2114 -0.0636 -0.6394 -0.1042 -0.1670 0.0244 -0.4332 -0.4076 -1.6596 0.2088 34 FE2 1s 0.6591 0.1757 0.1126 0.6928 -0.1284 4.4541 2.2054 2.8417 0.4620 -0.2258 35 FE2 1s -0.1855 0.0106 -0.1309 0.0713 0.0323 0.2505 0.1415 0.1234 0.0884 -0.0734 36 FE2 2px -0.0003 0.0007 -0.0009 -0.0009 0.0073 -0.0141 0.0346 0.0013 -0.0125 -0.0075 37 FE2 2px -0.0024 0.0058 -0.0072 -0.0065 0.0562 -0.1085 0.2668 0.0099 -0.0973 -0.0595 38 FE2 2px -0.0161 0.0038 0.0097 -0.0087 -0.0443 0.0674 -0.2484 0.0336 0.0965 0.0697 39 FE2 2px 0.2452 0.0442 0.0579 0.0929 -0.0353 0.4016 0.6960 -0.9407 -0.1712 0.0135 40 FE2 2px 0.1076 -0.0228 -0.2213 0.2057 0.0625 -0.1523 0.0656 0.1196 -0.0149 0.0124 41 FE2 2pz -0.0035 -0.0012 -0.0025 -0.0005 0.0004 -0.0094 -0.0060 -0.0099 -0.0170 0.0437 42 FE2 2pz -0.0268 -0.0096 -0.0191 -0.0036 0.0030 -0.0722 -0.0460 -0.0766 -0.1320 0.3463 43 FE2 2pz 0.0194 0.0124 0.0319 -0.0093 -0.0057 -0.0012 0.0368 0.0524 0.1974 -0.4083 44 FE2 2pz -0.0339 -0.0204 -0.3237 0.1935 0.0022 0.5474 -0.0416 -0.1509 -1.0408 0.1570 45 FE2 2pz -0.2376 0.0450 -0.4859 0.0678 -0.1595 1.0386 0.5746 0.5910 0.1867 -0.1853 46 FE2 3d0 -0.0291 -0.0187 0.0435 -0.0385 0.0096 -0.2672 -0.0803 -0.1192 0.0672 0.0234 47 FE2 3d0 0.0834 0.0550 -0.1052 0.1125 -0.0212 0.7150 0.2458 0.3237 -0.1343 -0.0750 48 FE2 3d0 0.3187 -0.0736 0.5385 -0.0871 0.1861 -0.9044 -0.8199 -0.5768 -0.9836 -0.0324 49 FE2 3d1+ -0.2023 0.3942 0.0729 0.0876 -0.1673 0.0166 -0.1209 -0.0213 0.0055 0.0264 50 FE2 3d1+ 0.4442 -0.6514 -0.1455 -0.1205 0.3298 -0.0894 0.5643 -0.0759 -0.0976 -0.0542 51 FE2 3d1+ -0.6011 0.0111 0.3060 0.2475 -0.1283 0.5037 0.1520 -0.5358 -0.0441 0.1064 52 FE2 3d2+ -0.0233 0.3082 0.0420 0.0405 -0.1456 -0.0505 -0.0778 0.0266 -0.0025 0.0091 53 FE2 3d2+ 0.0194 -0.5434 -0.0856 -0.0299 0.3175 0.0963 0.3712 -0.1543 -0.0464 -0.0105 54 FE2 3d2+ 0.7785 0.5632 -0.2248 0.0583 -0.4343 0.0560 -0.4761 -0.2730 0.0880 0.0570 55 FE2 4f0 -0.0031 -0.0023 -0.0008 -0.0014 0.0008 -0.0108 -0.0066 -0.0085 -0.0082 0.0059 56 FE2 4f1+ -0.0018 -0.0012 -0.0011 0.0017 -0.0013 0.0052 -0.0116 -0.0012 0.0041 -0.0015 57 FE2 4f2+ -0.0002 -0.0002 0.0001 0.0005 -0.0016 -0.0014 -0.0121 0.0082 0.0035 -0.0023 58 FE2 4f3+ 0.0010 0.0010 0.0007 -0.0015 -0.0013 0.0035 0.0028 0.0058 0.0064 -0.0072 59 H1 1s 0.0028 0.4886 0.0812 0.1616 -0.3759 0.0337 -0.2093 -0.0191 0.3388 0.0577 60 H1 1s 0.0125 -0.9345 -0.0341 -0.2776 0.8575 0.2372 -0.3338 -0.0646 1.2089 0.0674 61 H23 1s -0.0517 -0.2092 -0.0886 -0.1134 0.2277 -0.1534 0.4977 0.0130 0.5271 0.1190 62 H23 1s 0.2095 0.7281 0.7897 0.4965 -0.3401 -0.6631 0.8823 -0.0658 1.8681 -0.1503 63 O1 1s 0.0005 -0.0508 -0.0381 -0.0235 0.0324 0.0002 0.0293 0.0126 -0.2745 -0.4536 64 O1 1s 0.0052 0.2427 0.0786 0.0336 -0.0238 -0.0711 0.1527 0.0115 -0.1992 -0.6805 65 O1 2px 0.0207 -0.3180 -0.0487 -0.0399 0.1403 0.2264 -0.5157 -0.0472 0.7058 0.0094 66 O1 2px -0.0340 0.0444 -0.0902 -0.0794 0.0334 -0.4336 1.1064 0.1203 -1.9824 -0.0510 67 O1 2px 0.0363 0.5281 0.0722 0.1543 -0.3176 -0.0515 -0.1017 0.0162 -0.8102 0.0740 68 O1 2pz 0.0390 -0.0878 0.1575 -0.1815 -0.0536 -0.1041 -0.0876 0.9602 0.0315 -0.0038 69 O1 2pz 0.1376 -0.0530 -0.2974 0.3762 0.1409 0.3640 0.2497 -1.7918 -0.0632 0.0101 70 O1 2pz 0.6428 0.2808 -0.0574 -0.4159 -0.2106 0.8731 0.4052 1.3065 0.1240 0.0053 71 O1 3d0 -0.0010 -0.0544 -0.0049 -0.0183 0.0544 -0.0160 0.0541 0.0017 -0.0272 -0.0870 72 O1 3d1+ 0.0466 -0.0513 -0.0053 0.0075 0.0102 0.0491 0.0350 -0.1209 -0.0067 0.0073 73 O1 3d2+ 0.0017 0.0446 0.0044 0.0176 -0.0412 0.0178 -0.0586 -0.0056 0.0721 -0.0318 74 O23 1s -0.0142 0.0302 -0.0433 -0.0027 -0.0693 0.1102 -0.2092 0.0143 -0.6030 -0.0341 75 O23 1s 0.0031 -0.1548 -0.0296 0.0157 0.0094 0.1445 -0.2687 0.0076 -0.4888 -0.1690 76 O23 2px 0.0697 -0.2002 -0.1198 -0.0508 -0.0136 0.2586 -0.5118 0.0024 -0.3896 -0.0355 77 O23 2px -0.1044 0.2380 0.2545 0.0759 0.1517 -0.5708 1.1711 -0.0164 1.3942 -0.0026 78 O23 2px 0.1376 0.5339 0.2079 0.3454 -0.7715 0.0095 -0.6350 -0.0763 0.9483 -0.0776 79 O23 2py -0.0617 -0.2208 -0.2135 -0.0902 0.0298 0.3066 -0.6250 -0.0004 -0.6948 -0.0848 80 O23 2py 0.1210 0.1595 0.4266 0.1323 0.1984 -0.8704 1.8670 -0.0008 2.3467 0.0872 81 O23 2py -0.0355 0.2161 0.0496 -0.0407 0.1643 -0.3944 0.8724 0.0077 1.2404 -0.3446 82 O23 2pz 0.4172 0.1710 0.0970 0.0121 -0.1026 0.8451 0.3485 -0.0257 0.0281 -0.0016 83 O23 2pz -1.0174 -0.0944 -0.2006 -0.0018 0.1907 -1.5358 -0.6687 0.1906 -0.0599 -0.0240 84 O23 2pz 0.2593 -0.2028 0.2069 0.6537 -0.1854 2.8925 1.4690 1.5109 0.1924 -0.0481 85 O23 3d2- 0.0003 -0.0193 -0.0021 -0.0105 0.0230 -0.0344 0.1102 0.0060 0.0645 -0.3468 86 O23 3d1- 0.0963 -0.0514 0.0163 -0.0164 -0.0034 0.0946 0.0512 -0.0673 0.0003 -0.0308 87 O23 3d0 0.0118 0.0564 0.0340 0.0308 -0.0457 0.0230 -0.0860 -0.0060 -0.0041 -0.9903 88 O23 3d1+ 0.0288 -0.0388 0.0240 -0.0084 -0.0058 0.0358 0.0181 0.0061 0.0007 -0.0405 89 O23 3d2+ 0.0174 -0.0326 0.0012 -0.0004 0.0023 0.0110 -0.0220 0.0028 -0.0675 0.5990 90 N12 1s -0.0018 0.0058 -0.0175 -0.0009 -0.0047 -0.0030 -0.0182 0.0042 -0.0082 0.0012 91 N12 2px -0.2417 -0.4200 0.5084 -0.3774 -0.7614 0.0543 0.2096 -0.1466 0.0440 -0.0353 92 N12 2px 0.5319 0.3996 -0.6795 0.3500 0.8099 0.1800 -0.1352 0.0427 -0.1294 0.0423 93 N12 2py 0.4812 0.1226 -0.4712 -0.1494 -0.1539 -0.1361 -0.0323 0.0242 0.1194 -0.0387 94 N12 2py -0.5714 -0.0610 0.4811 0.3040 0.0011 0.3806 -0.0828 0.2368 -0.2747 -0.0073 95 N12 2pz -0.2834 0.1104 0.4951 0.4936 0.6619 0.2653 0.0260 0.0944 -0.0536 -0.0324 96 N12 2pz 0.4893 0.0375 -0.6397 -0.6332 -0.8185 -0.3869 -0.0363 0.1837 0.3217 0.0891 97 N3 1s -0.0014 -0.0094 0.0011 -0.0085 -0.0019 -0.0015 0.0117 -0.0021 -0.0050 -0.0006 98 N3 2px 0.2419 -0.1085 0.2244 -0.0467 -0.2752 0.0486 0.0077 -0.0451 -0.0875 0.0181 99 N3 2px -0.2097 0.1876 -0.1722 0.1089 0.1828 -0.1729 -0.2107 0.0319 0.2155 0.0222 100 N3 2pz 0.0937 0.0069 0.0916 0.0249 -0.0660 0.0340 -0.0306 0.0013 -0.0036 0.0014 101 N3 2pz -0.1662 -0.1333 -0.1112 -0.1387 -0.0308 0.0611 0.1797 -0.0964 0.1447 -0.0145 102 N45 1s -0.0048 -0.0016 -0.0062 -0.0093 -0.0051 0.0154 -0.0134 -0.0048 -0.0108 0.0007 103 N45 2px 0.3328 -0.0825 -0.5006 0.7570 -0.2959 -0.2287 0.1134 0.1643 0.0521 -0.0292 104 N45 2px -0.6301 0.0109 0.5941 -0.7870 0.3183 0.0560 -0.2797 -0.0622 -0.1645 0.0374 105 N45 2py -0.6907 -0.0088 -0.1229 -0.0383 -0.1780 0.1747 0.0681 -0.0100 0.1114 -0.0249 106 N45 2py 0.7439 0.2685 0.1031 -0.0480 0.0053 -0.3149 -0.4181 -0.2903 -0.2995 0.0066 107 N45 2pz -0.5989 -0.3363 -0.6229 0.2954 -0.3617 0.2717 0.1776 0.1414 0.0403 0.0227 108 N45 2pz 0.8956 0.1772 0.7699 -0.2740 0.4358 -0.4149 -0.3040 0.0913 -0.2522 -0.0906 109 N6 1s -0.0012 0.0023 -0.0101 0.0061 0.0017 -0.0050 0.0098 0.0053 -0.0078 -0.0002 110 N6 2px -0.0131 -0.0708 0.1701 0.4051 -0.1373 -0.0918 -0.0575 0.0310 -0.0760 0.0101 111 N6 2px 0.0040 0.2832 -0.1126 -0.3586 0.0035 0.2825 0.0074 -0.0385 0.2220 0.0165 112 N6 2pz -0.0700 0.3677 -0.3189 -0.4274 0.0701 0.1306 0.0840 0.0259 0.0167 -0.0056 113 N6 2pz 0.0775 -0.2125 0.5554 0.3939 -0.1003 0.0053 -0.1394 -0.1456 -0.1422 0.0169 Orbital 81 82 83 84 Energy 2.1130 2.1440 2.1986 2.2503 1 FE1 1s 0.0477 0.0201 -0.1346 -0.0649 2 FE1 1s 0.1734 0.0689 -0.4934 -0.2561 3 FE1 1s -0.0903 -0.0195 0.2640 0.2027 4 FE1 1s -0.1726 -0.2164 0.8480 -0.2480 5 FE1 1s -0.3075 -0.9932 4.6525 -0.1627 6 FE1 1s -0.0062 -0.1047 0.4657 -0.0619 7 FE1 2px 0.0169 0.0500 0.0111 0.0455 8 FE1 2px 0.1346 0.3969 0.0879 0.3625 9 FE1 2px -0.1624 -0.4773 -0.0910 -0.4345 10 FE1 2px 0.1659 0.5675 -0.0676 0.1148 11 FE1 2px 0.0581 0.2145 0.0082 0.0295 12 FE1 2pz 0.0319 0.0099 -0.0766 -0.0310 13 FE1 2pz 0.2533 0.0790 -0.6097 -0.2475 14 FE1 2pz -0.3142 -0.1128 0.8028 0.3020 15 FE1 2pz 0.3788 0.4579 -2.1717 -0.1040 16 FE1 2pz 0.0536 0.3150 -1.4430 0.1166 17 FE1 3d0 -0.0054 0.0104 -0.0301 0.0054 18 FE1 3d0 0.0149 -0.0520 0.1850 -0.0355 19 FE1 3d0 -0.0979 -0.0902 0.4643 0.0076 20 FE1 3d1+ -0.0490 0.0163 -0.0206 -0.0119 21 FE1 3d1+ 0.0867 -0.0843 0.0753 0.0659 22 FE1 3d1+ -0.0869 -0.0163 0.0647 0.1233 23 FE1 3d2+ -0.0586 -0.0606 -0.0091 -0.0559 24 FE1 3d2+ 0.1673 0.1551 0.0032 0.1146 25 FE1 3d2+ 0.2207 0.2979 0.0524 0.1332 26 FE1 4f0 0.0038 -0.0003 0.0010 -0.0042 27 FE1 4f1+ -0.0019 -0.0034 0.0017 0.0059 28 FE1 4f2+ 0.0118 0.0093 -0.0005 0.0022 29 FE1 4f3+ 0.0055 0.0019 -0.0127 -0.0055 30 FE2 1s 0.0323 -0.0301 0.1137 -0.0825 31 FE2 1s 0.1190 -0.1055 0.4069 -0.3171 32 FE2 1s -0.0671 0.0393 -0.1824 0.2219 33 FE2 1s -0.0282 0.2748 -1.0255 -0.0683 34 FE2 1s 0.1831 0.9930 -4.5655 0.5220 35 FE2 1s 0.0521 0.0990 -0.4697 0.0104 36 FE2 2px 0.0062 -0.0503 -0.0042 0.0435 37 FE2 2px 0.0500 -0.3997 -0.0337 0.3475 38 FE2 2px -0.0604 0.4809 0.0280 -0.4124 39 FE2 2px 0.0351 -0.5815 0.0798 0.0414 40 FE2 2px 0.0163 -0.2092 -0.0121 0.0164 41 FE2 2pz -0.0208 0.0172 -0.0721 0.0408 42 FE2 2pz -0.1651 0.1367 -0.5740 0.3263 43 FE2 2pz 0.2007 -0.1819 0.7576 -0.4109 44 FE2 2pz -0.0774 0.5134 -2.1434 0.4541 45 FE2 2pz 0.1159 0.3025 -1.4268 0.0990 46 FE2 3d0 -0.0075 -0.0070 0.0252 0.0002 47 FE2 3d0 0.0329 0.0438 -0.1802 -0.0018 48 FE2 3d0 0.0096 0.0726 -0.4244 0.0672 49 FE2 3d1+ 0.0551 0.0132 -0.0202 0.0190 50 FE2 3d1+ -0.1092 -0.0811 0.0616 -0.0868 51 FE2 3d1+ 0.0711 -0.0170 0.0339 -0.1577 52 FE2 3d2+ -0.0434 0.0740 -0.0058 -0.0578 53 FE2 3d2+ 0.1291 -0.1890 0.0248 0.1164 54 FE2 3d2+ 0.1653 -0.3329 -0.0103 0.1255 55 FE2 4f0 -0.0042 0.0009 0.0000 0.0048 56 FE2 4f1+ -0.0010 0.0041 -0.0012 0.0064 57 FE2 4f2+ -0.0097 0.0121 -0.0017 -0.0023 58 FE2 4f3+ 0.0043 -0.0040 0.0130 -0.0078 59 H1 1s 0.0623 0.0007 0.0022 0.0921 60 H1 1s 0.2798 -0.0176 0.0330 0.1761 61 H23 1s -0.0375 0.0078 -0.0266 -0.1887 62 H23 1s -0.2689 0.0073 0.0419 0.1002 63 O1 1s -0.5017 0.0355 -0.0265 -0.1196 64 O1 1s -0.7265 0.0473 -0.0538 -0.3581 65 O1 2px 0.0264 0.0032 0.0105 0.1428 66 O1 2px -0.2055 0.0012 -0.0219 -0.2737 67 O1 2px -0.2639 0.0173 -0.0348 -0.1476 68 O1 2pz 0.0019 -0.0009 -0.0256 0.0008 69 O1 2pz -0.0140 -0.1279 -0.0394 0.0011 70 O1 2pz -0.0464 -0.4289 -0.3985 0.0172 71 O1 3d0 0.2175 -0.0356 -0.0185 -0.6017 72 O1 3d1+ 0.0017 0.1477 0.3554 -0.0268 73 O1 3d2+ 0.1542 -0.0226 -0.0056 -0.3206 74 O23 1s 0.9132 -0.0896 -0.0418 -0.5916 75 O23 1s 1.5220 -0.1425 -0.0734 -0.9491 76 O23 2px -0.0440 0.0068 -0.0047 -0.0113 77 O23 2px 0.1136 -0.0159 0.0086 -0.0051 78 O23 2px 0.0731 -0.0298 0.0433 0.0366 79 O23 2py 0.0332 -0.0020 0.0138 0.1558 80 O23 2py -0.0401 0.0007 -0.0483 -0.5329 81 O23 2py -0.2168 0.0066 0.0356 0.0488 82 O23 2pz -0.0011 -0.0218 0.0411 -0.0085 83 O23 2pz 0.0415 0.2686 -0.3708 0.0510 84 O23 2pz 0.0442 0.6757 -0.6514 0.0618 85 O23 3d2- 0.6005 -0.0779 0.0955 0.4914 86 O23 3d1- 0.0091 -0.2052 -0.9022 0.0943 87 O23 3d0 0.2057 -0.0604 0.1022 0.3287 88 O23 3d1+ 0.1285 1.2301 -0.1369 -0.0074 89 O23 3d2+ 0.9696 -0.0796 0.0252 0.2013 90 N12 1s -0.0006 -0.0012 -0.0014 -0.0011 91 N12 2px 0.0122 0.0020 -0.0489 0.0134 92 N12 2px -0.1057 -0.1181 -0.0909 -0.1842 93 N12 2py 0.0266 0.0209 -0.0937 -0.0164 94 N12 2py 0.0897 0.1223 -0.0842 0.0671 95 N12 2pz 0.0096 0.0136 -0.0536 0.0067 96 N12 2pz -0.0068 -0.0268 -0.0468 -0.0336 97 N3 1s 0.0014 0.0012 -0.0026 -0.0023 98 N3 2px -0.0207 -0.0089 0.0611 0.0326 99 N3 2px 0.0208 0.0042 0.0746 0.0033 100 N3 2pz 0.0155 -0.0003 -0.0302 -0.0321 101 N3 2pz -0.0274 0.0363 0.0110 0.0891 102 N45 1s 0.0002 0.0005 0.0018 -0.0013 103 N45 2px 0.0050 -0.0020 0.0484 0.0073 104 N45 2px -0.0779 0.1299 0.0527 -0.1956 105 N45 2py 0.0109 -0.0225 0.0856 -0.0296 106 N45 2py 0.0712 -0.1444 0.1042 0.0477 107 N45 2pz -0.0019 0.0158 -0.0536 0.0025 108 N45 2pz 0.0139 -0.0473 -0.0172 0.0351 109 N6 1s 0.0003 -0.0012 0.0008 -0.0014 110 N6 2px -0.0126 0.0142 -0.0531 0.0379 111 N6 2px 0.0197 -0.0056 -0.0687 0.0168 112 N6 2pz -0.0115 0.0046 -0.0265 0.0370 113 N6 2pz 0.0335 0.0227 0.0054 -0.0993 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.0576 -3.0597 -1.7112 -1.0803 -0.9653 -0.8712 -0.7951 -0.7833 -0.7409 -0.8396 1 FE1 2py 0.0206 -0.1084 -0.0044 -0.0059 -0.0067 0.0000 0.0057 0.0062 0.0002 -0.0010 2 FE1 2py 0.1366 -0.7171 -0.0302 -0.0418 -0.0473 0.0001 0.0405 0.0439 0.0011 -0.0070 3 FE1 2py 0.0744 -0.3925 -0.0099 -0.0205 -0.0183 0.0015 0.0390 0.0409 0.0131 0.0004 4 FE1 2py 0.0039 -0.0072 0.0081 0.0114 0.0380 -0.0073 -0.0766 -0.0082 -0.0059 0.0174 5 FE1 2py 0.0021 -0.0010 -0.0023 0.0076 0.0073 -0.0244 -0.1095 -0.2312 -0.0627 -0.0085 6 FE1 3d2- -0.0009 0.0045 -0.0099 -0.0188 -0.0323 -0.0172 -0.0305 -0.0341 0.0157 -0.6557 7 FE1 3d2- -0.0002 0.0015 -0.0063 -0.0062 -0.0187 -0.0144 -0.0296 -0.0395 0.0085 -0.2356 8 FE1 3d2- 0.0017 0.0005 0.0012 -0.0203 0.0032 0.0101 -0.0861 0.0003 -0.0557 -0.0196 9 FE1 3d1- -0.0003 0.0017 -0.0156 -0.0425 -0.0295 -0.0028 -0.0261 -0.0480 -0.0368 0.5428 10 FE1 3d1- 0.0007 0.0000 -0.0099 -0.0149 -0.0149 0.0001 -0.0332 -0.0617 -0.0366 0.1967 11 FE1 3d1- -0.0041 -0.0009 0.0084 -0.0003 -0.0123 -0.0129 -0.0734 -0.2145 -0.0595 -0.0138 12 FE1 4f3- 0.0008 -0.0040 0.0000 0.0000 0.0001 -0.0001 -0.0003 -0.0002 0.0006 0.0019 13 FE1 4f2- 0.0000 -0.0002 0.0008 0.0012 0.0012 0.0007 0.0002 -0.0001 -0.0012 -0.0012 14 FE1 4f1- 0.0007 -0.0037 0.0004 0.0013 -0.0004 -0.0003 0.0001 0.0000 0.0002 -0.0007 15 FE2 2py -0.1090 -0.0207 -0.0045 -0.0057 0.0075 0.0012 0.0064 -0.0047 0.0003 -0.0005 16 FE2 2py -0.7227 -0.1371 -0.0309 -0.0406 0.0532 0.0087 0.0459 -0.0335 0.0023 -0.0034 17 FE2 2py -0.3862 -0.0731 -0.0096 -0.0197 0.0209 0.0039 0.0437 -0.0299 0.0133 -0.0011 18 FE2 2py -0.0134 -0.0018 0.0070 0.0144 -0.0448 -0.0035 -0.0513 -0.0223 -0.0051 -0.0020 19 FE2 2py -0.0023 -0.0003 -0.0055 0.0117 -0.0148 0.0064 -0.1682 0.2104 -0.0837 -0.0022 20 FE2 3d2- 0.0022 0.0004 -0.0070 0.0194 0.0945 -0.6546 0.0935 0.0554 -0.2112 0.0038 21 FE2 3d2- 0.0022 0.0004 -0.0060 0.0019 0.0426 -0.2300 0.0061 0.0481 -0.0746 0.0008 22 FE2 3d2- -0.0021 0.0000 0.0066 -0.0127 -0.0038 -0.0393 -0.1129 -0.0300 -0.0507 -0.0059 23 FE2 3d1- -0.0039 -0.0008 0.0129 0.0667 0.0096 -0.4569 0.1370 -0.0273 -0.1241 0.0064 24 FE2 3d1- -0.0021 -0.0006 0.0100 0.0290 -0.0092 -0.1603 0.0874 -0.0508 -0.0235 0.0024 25 FE2 3d1- -0.0053 -0.0005 -0.0048 0.0031 -0.0123 -0.0235 0.0869 -0.1973 0.0562 -0.0034 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0009 -0.0001 -0.0005 0.0012 0.0001 27 FE2 4f2- -0.0105 -0.0020 -0.0011 -0.0014 0.0017 -0.0008 0.0004 -0.0006 0.0014 -0.0001 28 FE2 4f1- 0.0048 0.0009 0.0007 0.0017 0.0001 -0.0012 0.0002 0.0001 -0.0001 -0.0003 29 H23 1s -0.0002 0.0003 -0.1532 0.3015 -0.0093 0.0357 -0.0116 -0.0013 -0.0235 0.0148 30 H23 1s -0.0039 0.0007 0.0116 0.0317 0.0075 0.0394 0.1678 0.0264 0.0755 0.0168 31 O1 2py -0.0002 -0.0003 0.0022 0.0276 0.0006 -0.1589 -0.2050 -0.0225 0.5274 0.0626 32 O1 2py -0.0004 -0.0014 0.0033 0.0197 0.0013 -0.1201 -0.1551 -0.0162 0.4509 0.0650 33 O1 2py 0.0011 0.0013 0.0005 0.0043 0.0017 -0.0090 0.1314 0.0143 0.1872 0.0252 34 O1 3d2- 0.0003 0.0006 -0.0006 -0.0014 0.0000 0.0007 -0.0008 0.0000 0.0035 0.0017 35 O1 3d1- 0.0004 -0.0004 0.0000 0.0000 0.0001 0.0010 -0.0004 -0.0010 0.0007 -0.0010 36 O23 1s -0.0072 -0.0068 0.6620 0.1025 0.0017 0.0234 0.0364 0.0054 -0.0099 0.0102 37 O23 1s 0.0014 0.0070 -0.7607 -0.1553 -0.0036 -0.0500 0.0594 -0.0007 0.1284 -0.0026 38 O23 2px 0.0033 0.0032 0.0283 -0.3778 0.0407 0.0046 0.0187 0.0066 0.0154 -0.0215 39 O23 2px -0.0003 0.0034 0.0054 -0.2981 0.0294 0.0010 0.0313 0.0085 0.0218 -0.0190 40 O23 2px -0.0001 0.0002 0.0184 -0.0533 0.0025 0.0040 -0.0157 -0.0142 -0.0048 -0.0046 41 O23 2py 0.0044 0.0049 0.0528 -0.6729 0.0103 -0.0918 -0.0155 0.0011 0.0434 -0.0161 42 O23 2py -0.0016 0.0038 0.0155 -0.5412 0.0079 -0.0653 0.0465 0.0078 0.0622 -0.0152 43 O23 2py -0.0017 0.0019 0.0362 -0.0950 0.0038 0.0250 0.2841 0.0321 0.1245 0.0029 44 O23 2pz -0.0071 0.0037 -0.0008 -0.0238 -0.8794 -0.1007 0.0337 -0.0535 -0.0260 0.0257 45 O23 2pz -0.0019 0.0039 0.0017 -0.0208 -0.6669 -0.0782 0.0188 0.0233 -0.0223 0.0272 46 O23 2pz 0.0000 -0.0027 0.0067 -0.0044 -0.0445 -0.0621 -0.0083 -0.3368 0.0135 -0.0032 47 O23 3d2- 0.0006 0.0015 -0.0237 0.0177 0.0001 0.0042 -0.0001 0.0003 -0.0008 0.0030 48 O23 3d1- -0.0015 0.0016 -0.0004 0.0020 0.0001 0.0011 -0.0003 0.0052 0.0006 -0.0002 49 O23 3d0 0.0005 0.0009 0.0071 -0.0176 0.0023 -0.0055 0.0027 0.0006 0.0026 -0.0038 50 O23 3d1+ -0.0014 0.0013 0.0000 0.0016 -0.0004 -0.0021 0.0003 0.0052 -0.0007 0.0026 51 O23 3d2+ 0.0002 -0.0001 0.0144 -0.0127 -0.0002 0.0013 0.0013 -0.0001 -0.0016 0.0011 52 N12 1s 0.0005 -0.0018 -0.0008 -0.0019 0.0012 -0.0065 -0.0760 -0.1069 -0.0424 -0.0042 53 N12 2px -0.0002 0.0015 -0.0001 0.0044 -0.0057 0.0151 0.1944 0.2690 0.1093 0.0028 54 N12 2px -0.0016 0.0011 0.0006 0.0095 -0.0062 0.0135 0.2009 0.2556 0.1075 0.0242 55 N12 2py -0.0004 0.0023 0.0004 0.0082 -0.0066 0.0271 0.3323 0.4586 0.1827 0.0196 56 N12 2py -0.0006 0.0046 -0.0037 0.0054 -0.0166 0.0331 0.4069 0.5671 0.2235 0.0324 57 N12 2pz -0.0004 0.0021 0.0002 0.0062 -0.0078 0.0232 0.2794 0.3826 0.1484 0.0216 58 N12 2pz 0.0009 0.0027 -0.0040 0.0030 -0.0015 0.0286 0.3006 0.4534 0.1773 0.0241 59 N3 2py 0.0000 -0.0002 0.0016 0.0010 0.0025 0.0005 -0.0024 -0.0032 -0.0017 0.0138 60 N3 2py 0.0009 0.0006 0.0011 -0.0043 -0.0015 0.0051 0.0309 0.0674 0.0174 0.0089 61 N45 1s -0.0021 -0.0004 -0.0006 -0.0007 -0.0033 -0.0043 -0.0987 0.0899 -0.0423 -0.0013 62 N45 2px 0.0018 0.0004 -0.0003 0.0019 0.0119 0.0029 0.2486 -0.2211 0.1038 0.0028 63 N45 2px 0.0032 0.0002 -0.0018 0.0008 0.0143 0.0279 0.2674 -0.2064 0.1080 0.0038 64 N45 2py 0.0028 0.0005 -0.0002 0.0028 0.0154 0.0196 0.4207 -0.3767 0.1783 0.0044 65 N45 2py 0.0065 0.0014 -0.0053 -0.0043 0.0345 0.0257 0.5439 -0.4868 0.2293 0.0051 66 N45 2pz -0.0027 -0.0005 0.0004 -0.0015 -0.0150 -0.0232 -0.3493 0.3118 -0.1462 -0.0027 67 N45 2pz 0.0003 -0.0002 0.0015 0.0014 -0.0092 0.0045 -0.3672 0.3751 -0.1778 -0.0028 68 N6 2py -0.0001 0.0000 0.0002 -0.0002 -0.0026 0.0073 -0.0045 0.0022 0.0016 0.0001 69 N6 2py 0.0001 0.0004 -0.0010 -0.0036 0.0048 -0.0091 0.0376 -0.0619 0.0195 -0.0012 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0394 -0.4319 -0.9408 -0.1778 -0.1264 -0.1215 -0.0558 -0.0362 -0.0320 -0.0254 1 FE1 2py 0.0011 -0.0047 0.0009 -0.0011 -0.0011 0.0005 0.0003 0.0007 -0.0047 -0.0011 2 FE1 2py 0.0077 -0.0338 0.0064 -0.0082 -0.0079 0.0034 0.0021 0.0054 -0.0342 -0.0079 3 FE1 2py 0.0001 -0.0113 0.0079 0.0046 -0.0030 0.0106 0.0107 -0.0064 -0.0222 0.0064 4 FE1 2py 0.0039 0.1002 -0.0171 -0.1612 0.0556 -0.4698 -0.1087 0.3096 0.4409 -0.1960 5 FE1 2py 0.0022 0.1779 -0.0689 0.0481 1.8511 1.3703 -1.4027 0.8283 -0.5690 -0.6580 6 FE1 3d2- 0.0466 0.0760 0.5565 -0.0020 -0.0299 -0.0126 0.0162 0.0154 0.0003 0.0187 7 FE1 3d2- 0.0145 0.0146 0.1883 0.0063 -0.0063 0.0241 0.0064 0.0035 0.0044 0.0026 8 FE1 3d2- 0.0153 -0.0145 -0.0398 -0.0665 -0.1149 -0.5580 -0.0399 -0.1208 -0.3754 0.1984 9 FE1 3d1- 0.0195 -0.0355 0.6778 0.0341 0.0175 -0.0474 0.0113 0.0001 -0.0018 -0.0161 10 FE1 3d1- 0.0095 -0.0078 0.2324 0.0241 0.0173 0.0076 -0.0004 -0.0132 -0.0087 -0.0054 11 FE1 3d1- -0.0072 -0.1304 -0.1014 0.0827 -0.3609 0.0761 0.2861 0.0510 0.1647 -0.0028 12 FE1 4f3- 0.0009 0.0005 -0.0014 -0.0002 -0.0002 0.0000 -0.0001 0.0001 0.0001 -0.0016 13 FE1 4f2- 0.0005 -0.0015 -0.0012 0.0007 0.0008 -0.0003 0.0000 0.0009 -0.0004 -0.0011 14 FE1 4f1- -0.0001 0.0001 0.0000 0.0001 0.0000 -0.0005 -0.0001 0.0005 -0.0014 0.0000 15 FE2 2py 0.0007 -0.0016 0.0000 -0.0036 0.0012 0.0008 -0.0013 -0.0016 -0.0049 -0.0007 16 FE2 2py 0.0048 -0.0113 0.0002 -0.0258 0.0089 0.0061 -0.0095 -0.0121 -0.0357 -0.0047 17 FE2 2py 0.0000 -0.0022 0.0006 0.0029 0.0118 0.0079 -0.0119 -0.0042 -0.0202 -0.0138 18 FE2 2py -0.0021 0.0186 -0.0258 -0.2087 -0.1836 -0.4095 0.3156 0.2208 0.3507 0.3013 19 FE2 2py 0.0068 -0.0439 0.0120 1.2729 -1.6164 0.3895 0.2064 -1.3775 -1.5796 0.7566 20 FE2 3d2- 0.0527 -0.0144 -0.0022 0.0217 -0.0989 0.0875 -0.0112 0.3410 0.0882 -0.0237 21 FE2 3d2- 0.0188 -0.0096 0.0024 0.0176 -0.0720 0.0648 0.0172 0.1966 0.0469 -0.0086 22 FE2 3d2- 0.0113 -0.0056 -0.0463 -0.0452 0.2774 -0.0978 -0.1439 0.6150 -0.2705 -0.2022 23 FE2 3d1- 0.0357 0.0243 -0.0010 -0.0017 0.1017 -0.1465 -0.1066 -0.4980 -0.0283 0.0392 24 FE2 3d1- 0.0111 0.0166 -0.0021 -0.0307 0.0735 -0.1343 -0.0778 -0.3343 -0.0081 0.0329 25 FE2 3d1- -0.0053 -0.0550 -0.0405 0.2927 -0.2686 0.1521 0.0739 0.2488 -0.2928 -0.0309 26 FE2 4f3- 0.0009 -0.0001 -0.0001 -0.0001 0.0002 0.0000 -0.0008 0.0000 -0.0002 -0.0010 27 FE2 4f2- -0.0005 -0.0002 -0.0001 0.0004 -0.0009 0.0002 -0.0011 0.0015 0.0019 -0.0003 28 FE2 4f1- 0.0000 0.0002 0.0000 -0.0001 0.0005 -0.0012 -0.0010 -0.0016 -0.0011 0.0007 29 H23 1s 0.0029 -0.0385 0.0370 -0.0562 -0.0865 0.1464 -0.0560 0.0281 0.0387 0.0074 30 H23 1s 0.0024 -0.0779 0.0769 -0.2590 -0.1017 -0.2929 0.1132 0.5074 0.6137 -0.0150 31 O1 2py 0.0431 -0.0179 -0.0032 -0.0530 -0.0232 -0.0650 -0.0585 0.0380 -0.0756 0.0799 32 O1 2py 0.0332 -0.0110 0.0022 -0.0264 -0.0245 -0.0807 -0.0928 0.0349 -0.1431 0.1716 33 O1 2py -0.0040 -0.0191 0.0488 -0.2232 -0.0824 0.0359 0.5266 -0.2670 1.0575 -0.7611 34 O1 3d2- 0.0013 -0.0012 -0.0001 -0.0016 -0.0009 0.0022 -0.0002 -0.0001 -0.0010 -0.0038 35 O1 3d1- -0.0001 0.0002 0.0004 -0.0006 0.0020 0.0003 -0.0033 -0.0025 0.0027 -0.0006 36 O23 1s 0.0134 -0.0869 0.0841 -0.0825 -0.0706 0.1137 -0.0382 0.0600 -0.0572 -0.0050 37 O23 1s -0.0264 0.2969 -0.1424 0.4220 0.2108 -0.0963 0.0722 -0.1889 0.0884 0.0219 38 O23 2px 0.8361 -0.0548 -0.0825 -0.0300 -0.0219 0.1477 0.0222 -0.0743 0.1036 0.0898 39 O23 2px 0.5721 -0.0671 -0.0787 -0.0946 -0.0402 0.1575 0.0644 -0.0163 0.2726 0.1947 40 O23 2px 0.0335 0.2349 -0.0373 -0.1126 0.2176 -1.7430 -0.2691 0.7285 -0.6329 -1.1673 41 O23 2py -0.4765 -0.0720 -0.0531 -0.1626 -0.1157 0.1415 -0.1244 -0.1110 -0.0121 -0.0227 42 O23 2py -0.3357 -0.0787 -0.0681 -0.2559 -0.1825 0.1212 -0.2054 -0.0839 0.0719 -0.0612 43 O23 2py -0.0264 0.2559 0.0324 -0.2561 0.5835 -2.5779 1.7553 1.2610 2.2230 0.4616 44 O23 2pz 0.0313 0.0688 -0.1200 -0.0833 0.0252 0.0621 0.0338 0.0350 -0.0149 0.0732 45 O23 2pz 0.0226 0.0947 -0.1189 -0.1101 0.0423 0.0486 0.0163 -0.0143 -0.0200 0.1072 46 O23 2pz -0.0066 -0.1610 -0.1080 0.2497 0.7230 0.5468 -0.6599 1.8431 0.4597 -1.5870 47 O23 3d2- -0.0049 -0.0003 0.0054 0.0038 -0.0013 0.0061 0.0043 0.0094 0.0099 0.0027 48 O23 3d1- 0.0002 0.0010 0.0066 -0.0022 0.0071 -0.0037 -0.0023 -0.0167 -0.0020 0.0065 49 O23 3d0 -0.0004 -0.0069 -0.0004 -0.0045 0.0028 -0.0021 0.0029 0.0002 -0.0101 -0.0021 50 O23 3d1+ -0.0003 0.0036 0.0032 -0.0012 -0.0008 -0.0015 0.0060 -0.0063 -0.0046 0.0016 51 O23 3d2+ -0.0078 -0.0021 -0.0025 -0.0026 0.0015 0.0007 0.0021 -0.0042 -0.0024 0.0073 52 N12 1s 0.0041 -0.0178 -0.0219 -0.0047 -0.0072 -0.0073 0.0047 0.0043 -0.0140 -0.0106 53 N12 2px -0.0088 -0.0021 0.0688 0.0144 -0.0133 -0.0175 0.0400 -0.0876 0.0593 -0.2151 54 N12 2px -0.0125 0.0042 0.1009 0.0481 -0.0727 0.0619 0.1486 -0.2335 0.3032 -0.6629 55 N12 2py -0.0174 0.0667 0.1166 0.0117 0.0043 -0.0119 0.0483 -0.0651 0.1605 0.1467 56 N12 2py -0.0152 0.1039 0.2200 -0.0244 -0.1394 -0.1909 0.1642 -0.1691 0.5916 0.3683 57 N12 2pz -0.0138 0.0475 0.0966 -0.0211 -0.0603 -0.0421 0.0043 0.0838 -0.1145 0.0583 58 N12 2pz -0.0086 0.1001 0.1758 -0.1070 -0.1769 -0.2376 0.0050 0.1554 -0.2974 0.2133 59 N3 2py 0.0011 0.3293 -0.0018 -0.0904 -0.1332 0.0241 0.0290 -0.0243 0.0206 -0.0446 60 N3 2py 0.0048 0.7094 0.0213 -0.2551 -0.3921 -0.1023 0.1043 -0.0689 0.0284 -0.0904 61 N45 1s 0.0045 -0.0031 0.0012 -0.0214 0.0155 -0.0116 -0.0043 -0.0369 -0.0213 -0.0009 62 N45 2px -0.0102 -0.0008 -0.0013 -0.0282 0.0320 0.0251 0.1287 0.0571 -0.0534 -0.1380 63 N45 2px -0.0147 0.0035 0.0103 -0.1153 0.0616 0.0494 0.4626 0.0731 -0.0613 -0.3157 64 N45 2py -0.0202 0.0062 -0.0031 0.0471 -0.0283 0.0135 0.0531 0.1511 0.1835 -0.0092 65 N45 2py -0.0240 0.0169 -0.0045 -0.0748 -0.0175 -0.0283 0.2888 0.5552 0.6371 -0.0183 66 N45 2pz 0.0163 0.0000 0.0017 0.0081 0.0175 0.0180 0.1721 -0.0892 -0.0468 -0.0526 67 N45 2pz 0.0195 0.0244 0.0154 0.0094 0.0204 -0.0713 0.3865 -0.5288 -0.2081 -0.1043 68 N6 2py -0.0001 0.0041 -0.0004 0.0446 -0.0447 -0.0350 -0.1558 0.0125 0.1225 -0.0603 69 N6 2py 0.0000 0.0022 -0.0109 0.0614 -0.0554 -0.1225 -0.4603 0.1856 0.3584 -0.1828 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0234 -0.0073 0.0236 0.0409 0.0511 0.1047 0.1086 0.1458 0.1807 0.2076 1 FE1 2py -0.0008 0.0009 -0.0013 -0.0035 -0.0030 -0.0178 0.0080 0.0026 0.0067 -0.0031 2 FE1 2py -0.0057 0.0068 -0.0097 -0.0255 -0.0222 -0.1296 0.0584 0.0189 0.0493 -0.0229 3 FE1 2py 0.0129 -0.0016 -0.0018 -0.0363 -0.0104 -0.1088 0.0387 -0.0041 0.0577 -0.0283 4 FE1 2py -0.2798 0.1083 0.1402 0.8222 0.1018 1.5358 -0.8757 0.2426 -0.7417 0.6023 5 FE1 2py -0.8108 0.4821 -0.2159 0.6459 -0.4348 -0.1091 0.9729 -0.3710 0.2449 -0.0776 6 FE1 3d2- -0.0238 -0.0233 0.0229 0.0012 0.0238 -0.0072 0.0235 0.0213 0.0489 0.1110 7 FE1 3d2- -0.0242 -0.0073 0.0427 -0.0008 0.0285 0.0251 0.0497 -0.0261 0.0467 0.0999 8 FE1 3d2- 0.4190 -0.0504 -0.7587 -0.2625 -0.3198 -0.2039 -0.8847 -0.0575 -0.6781 -2.6236 9 FE1 3d1- 0.0152 0.0201 -0.0019 0.0101 -0.0176 -0.0317 0.0254 -0.0343 -0.0243 -0.0851 10 FE1 3d1- 0.0186 0.0049 -0.0177 -0.0133 -0.0058 0.0400 -0.0124 -0.0318 -0.0427 -0.0703 11 FE1 3d1- -0.1379 0.0017 0.6429 0.1203 0.1975 0.0129 0.3893 -0.2089 0.7764 1.7736 12 FE1 4f3- -0.0001 0.0015 0.0001 0.0005 -0.0008 -0.0001 0.0004 0.0001 0.0001 0.0007 13 FE1 4f2- -0.0002 0.0007 0.0004 0.0005 -0.0002 -0.0023 0.0002 -0.0009 0.0024 0.0001 14 FE1 4f1- -0.0010 0.0002 0.0011 -0.0001 0.0000 -0.0012 0.0008 -0.0023 0.0008 -0.0004 15 FE2 2py 0.0028 0.0016 -0.0019 0.0031 -0.0008 -0.0098 -0.0153 -0.0033 -0.0018 0.0100 16 FE2 2py 0.0203 0.0119 -0.0136 0.0230 -0.0060 -0.0719 -0.1121 -0.0236 -0.0133 0.0732 17 FE2 2py 0.0011 0.0105 -0.0042 0.0165 0.0014 -0.0669 -0.0900 -0.0364 -0.0062 0.0656 18 FE2 2py 0.2562 -0.2303 -0.1039 -0.6214 -0.0026 0.8098 1.3708 0.7913 0.1760 -1.0320 19 FE2 2py 0.8437 -0.2614 -0.6953 -0.2602 -0.0354 0.4071 -0.5452 -0.5277 -0.2596 -0.1690 20 FE2 3d2- 0.1976 0.0032 -0.0515 -0.0608 0.0418 -0.0257 -0.1071 -0.0214 0.0914 -0.0182 21 FE2 3d2- 0.1427 -0.0107 -0.0339 -0.0665 0.0481 0.0042 -0.0934 -0.0369 0.0961 -0.0534 22 FE2 3d2- -0.3322 0.3350 0.2409 0.8800 -0.5152 -0.0670 1.1941 -0.5731 -1.8460 1.4651 23 FE2 3d1- -0.2660 -0.0079 0.0631 0.0316 -0.0219 0.0196 0.0833 0.1321 0.0618 -0.0477 24 FE2 3d1- -0.1738 -0.0097 0.0186 -0.0037 -0.0078 -0.0241 0.0114 0.0975 0.0741 -0.0271 25 FE2 3d1- -0.1116 0.1316 0.1664 0.6675 -0.3529 0.2226 0.7852 -0.2982 -1.3335 0.9722 26 FE2 4f3- -0.0001 -0.0014 0.0013 0.0010 -0.0012 0.0002 0.0006 -0.0002 0.0000 0.0006 27 FE2 4f2- -0.0010 -0.0001 -0.0009 0.0000 0.0001 0.0012 0.0010 0.0008 -0.0008 -0.0018 28 FE2 4f1- 0.0009 0.0003 0.0004 -0.0009 0.0003 -0.0009 -0.0010 -0.0022 -0.0002 -0.0004 29 H23 1s -0.0036 -0.0201 -0.0878 0.0360 -0.0332 -0.0110 -0.0414 0.3268 -0.0540 0.0683 30 H23 1s 0.0915 -0.1195 -0.4983 0.1737 -0.3484 -0.3468 -0.6249 3.7344 -0.8381 0.4681 31 O1 2py -0.0010 0.0280 -0.0660 0.0079 -0.0752 -0.0224 -0.0145 0.0007 0.1450 0.0727 32 O1 2py 0.0091 0.0461 -0.1561 -0.0183 -0.1852 -0.0007 -0.0420 -0.0114 0.4051 0.1683 33 O1 2py 0.0237 -0.4266 1.0121 -0.5157 1.8623 -0.7861 -0.4273 0.6671 0.7369 0.5154 34 O1 3d2- 0.0014 -0.0008 0.0017 -0.0018 0.0065 -0.0132 -0.0049 0.0034 0.0094 0.0077 35 O1 3d1- 0.0038 0.0058 -0.0009 0.0005 0.0008 0.0020 -0.0084 -0.0008 0.0000 -0.0058 36 O23 1s 0.0391 0.0147 -0.0531 0.0090 -0.0336 -0.1124 -0.0527 0.0512 0.0287 0.0484 37 O23 1s -0.1199 -0.0319 0.2975 0.0133 0.2134 1.0723 0.4543 -0.5906 -0.1277 -0.2925 38 O23 2px -0.0749 0.0114 0.0222 0.0090 -0.1084 0.0541 -0.0118 0.1614 -0.1580 -0.0527 39 O23 2px -0.1381 0.0433 0.0675 0.0418 -0.3406 0.1579 -0.0113 0.4901 -0.4606 -0.1161 40 O23 2px 0.5093 -0.2878 -1.1872 0.8821 1.3546 -0.1180 0.2565 1.4375 -1.6940 -0.3822 41 O23 2py -0.0663 -0.0377 -0.1091 0.0647 -0.0058 0.0437 0.0083 0.3138 -0.0709 0.0264 42 O23 2py -0.0975 -0.0907 -0.2642 0.1735 0.0221 0.2026 0.0154 0.8790 -0.2435 0.0356 43 O23 2py 0.2116 0.1205 1.0362 -0.6818 -0.9416 -1.1529 -1.2720 3.4406 -0.4517 0.7105 44 O23 2pz 0.1924 -0.0358 -0.0676 -0.0972 0.0455 0.0541 -0.1172 -0.0607 -0.1273 0.1903 45 O23 2pz 0.2626 -0.0727 -0.1714 -0.2355 0.0905 0.1267 -0.2597 -0.1191 -0.2876 0.3765 46 O23 2pz -2.1037 1.1729 2.0153 4.0244 -0.5259 0.0351 0.6898 -0.3734 -0.1087 2.6651 47 O23 3d2- 0.0030 -0.0001 -0.0017 -0.0012 -0.0076 -0.0059 -0.0079 0.0302 -0.0075 0.0074 48 O23 3d1- 0.0013 -0.0077 -0.0032 -0.0135 0.0001 -0.0015 0.0123 0.0039 -0.0034 -0.0042 49 O23 3d0 0.0024 0.0047 0.0031 0.0006 -0.0052 -0.0158 -0.0003 -0.0244 -0.0198 -0.0128 50 O23 3d1+ -0.0069 0.0038 -0.0023 -0.0112 0.0011 -0.0028 0.0229 0.0036 -0.0032 0.0103 51 O23 3d2+ -0.0025 0.0043 0.0080 -0.0067 -0.0108 -0.0153 -0.0074 -0.0155 0.0251 0.0094 52 N12 1s -0.0056 0.0068 -0.0112 0.0047 -0.0161 -0.0653 0.0619 0.0143 -0.0031 -0.0079 53 N12 2px 0.1034 0.1971 -0.0325 -0.1024 -0.1334 0.0963 0.0248 0.0281 0.0110 0.0984 54 N12 2px 0.2109 0.6784 0.1182 -0.3115 -0.4107 0.8128 0.1477 0.0364 0.2816 1.3530 55 N12 2py 0.1187 -0.1173 -0.0561 0.2264 0.0681 -0.0227 0.0172 -0.0298 -0.0254 0.0156 56 N12 2py 0.3359 -0.3529 -0.1080 0.9359 0.3130 0.3666 -0.2368 -0.2349 -0.0941 0.1584 57 N12 2pz -0.1527 -0.0576 0.1233 -0.1801 0.0671 0.0229 -0.1087 0.0769 -0.1027 -0.0512 58 N12 2pz -0.3767 -0.2297 0.2533 -0.8330 0.2815 0.5580 -1.0275 0.2477 -0.5866 -0.8154 59 N3 2py -0.0053 0.0615 0.0216 0.0471 -0.0781 -0.0559 -0.0313 -0.0335 -0.0028 -0.0765 60 N3 2py 0.0425 0.2123 -0.0662 0.1587 -0.3839 -0.3297 -0.3042 -0.1157 -0.2034 -1.0151 61 N45 1s 0.0001 -0.0014 -0.0196 0.0145 -0.0077 -0.0196 -0.0663 -0.0146 -0.0238 0.0214 62 N45 2px 0.0507 -0.2515 0.0520 0.0364 -0.1758 0.0640 -0.0359 0.0388 0.0859 -0.0416 63 N45 2px 0.2530 -0.9113 0.1329 -0.1714 -0.5353 0.4315 -0.2042 0.4416 1.1003 -0.8701 64 N45 2py -0.1556 0.0667 -0.2145 -0.0679 0.0890 -0.0248 0.0179 -0.0460 -0.0199 -0.0117 65 N45 2py -0.4228 0.1405 -0.7419 -0.4209 0.3821 0.1242 0.4796 -0.0874 0.0472 -0.3375 66 N45 2pz -0.1621 -0.1018 -0.2401 -0.0229 -0.0330 0.0282 -0.0346 -0.0782 0.0571 -0.0257 67 N45 2pz -0.3896 -0.4099 -1.1965 -0.3414 -0.0228 -0.1693 -0.9990 -0.2874 0.5064 -0.2910 68 N6 2py -0.0238 -0.1424 -0.0066 -0.0836 -0.1077 -0.0427 0.0249 -0.0718 -0.0558 0.0437 69 N6 2py -0.1162 -0.4089 0.0249 -0.1619 -0.5487 -0.2150 0.3412 -0.4756 -0.8193 0.6246 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2522 0.3196 0.7277 0.7517 0.8781 0.9446 1.0890 1.1267 1.1576 1.1744 1 FE1 2py 0.0042 -0.0156 0.0147 0.0120 0.0074 0.0019 -0.0002 -0.0005 -0.0060 -0.0017 2 FE1 2py 0.0307 -0.1149 0.1100 0.0900 0.0558 0.0145 -0.0012 -0.0041 -0.0460 -0.0133 3 FE1 2py 0.0262 -0.1104 -0.0675 -0.0538 -0.0268 0.0089 -0.0034 -0.0058 0.0248 0.0090 4 FE1 2py 0.3704 2.1654 0.4761 -0.0070 -0.0407 -0.2965 0.4332 0.0023 -0.0439 0.0869 5 FE1 2py -0.6729 1.2406 -0.5998 -0.1606 -0.3195 0.0751 -0.4611 -0.0557 0.3489 0.1788 6 FE1 3d2- -0.0582 0.0174 -0.0644 0.0505 -0.3261 0.3970 0.1381 -0.0481 0.0257 -0.2692 7 FE1 3d2- -0.0203 -0.0098 0.2294 -0.0046 0.7199 -0.8055 -0.2480 0.1090 -0.0689 0.5483 8 FE1 3d2- 1.0826 -0.4013 -0.0380 -0.1265 -1.1257 0.9898 -0.1143 0.1427 -0.5026 -0.4849 9 FE1 3d1- -0.0437 0.0215 -0.1687 -0.1739 0.2301 -0.1744 0.1945 0.0381 0.1703 -0.3842 10 FE1 3d1- -0.0201 0.0345 0.4886 0.4384 -0.3647 0.3751 -0.3933 -0.1110 -0.3617 0.7609 11 FE1 3d1- 0.5286 -2.2346 -0.8859 -0.4316 0.3788 -0.5940 0.0725 -0.0269 0.5528 -0.1852 12 FE1 4f3- 0.0003 0.0000 -0.0005 0.0000 -0.0003 -0.0005 0.0010 0.0076 -0.0015 -0.0003 13 FE1 4f2- 0.0025 -0.0027 -0.0015 -0.0001 -0.0020 0.0007 -0.0005 0.0028 0.0028 0.0006 14 FE1 4f1- 0.0009 -0.0028 -0.0011 -0.0025 0.0013 0.0015 -0.0008 -0.0006 0.0014 0.0004 15 FE2 2py 0.0049 0.0148 -0.0109 0.0160 0.0082 -0.0021 -0.0014 -0.0003 -0.0068 -0.0008 16 FE2 2py 0.0362 0.1088 -0.0818 0.1205 0.0621 -0.0159 -0.0106 -0.0023 -0.0524 -0.0059 17 FE2 2py 0.0391 0.1094 0.0519 -0.0746 -0.0259 -0.0065 0.0076 -0.0078 0.0416 0.0059 18 FE2 2py 0.1502 -2.1983 -0.4800 0.1307 -0.1051 0.3268 0.3913 0.0140 -0.0976 0.0751 19 FE2 2py -0.7370 -1.1501 0.5446 -0.3556 -0.3628 -0.0975 -0.3476 -0.0198 0.1105 -0.3301 20 FE2 3d2- -0.1150 -0.0008 0.0833 0.0254 -0.3131 -0.3954 0.1345 -0.0593 0.0295 -0.0028 21 FE2 3d2- -0.0796 -0.0047 -0.1739 0.0123 0.6955 0.7855 -0.2086 0.1275 -0.0394 0.0805 22 FE2 3d2- 1.3996 0.1614 -0.0532 -0.1151 -1.0433 -1.0100 0.0254 0.0801 0.1637 -0.2093 23 FE2 3d1- 0.1087 0.0259 -0.1281 0.2389 -0.2180 -0.1831 -0.0880 -0.0300 -0.0093 -0.1545 24 FE2 3d1- 0.0821 0.0567 0.2805 -0.5139 0.3401 0.4184 0.1074 0.1076 -0.0510 0.2727 25 FE2 3d1- -0.5625 -2.3252 -0.6966 0.6350 -0.3544 -0.5972 0.1510 -0.0037 0.0948 -0.1099 26 FE2 4f3- 0.0000 0.0002 -0.0004 0.0006 -0.0003 -0.0003 0.0009 0.0076 0.0006 0.0006 27 FE2 4f2- -0.0025 -0.0024 -0.0014 0.0006 0.0018 0.0010 0.0002 -0.0028 -0.0023 -0.0009 28 FE2 4f1- 0.0013 0.0028 0.0005 -0.0029 0.0013 -0.0012 0.0004 -0.0004 0.0022 -0.0041 29 H23 1s -0.0068 -0.0244 0.0571 0.3592 0.1072 -0.0472 -1.4527 0.2117 0.3504 -0.5935 30 H23 1s 0.9331 -0.1728 -0.0899 -0.4339 0.2754 0.1050 3.6037 -0.3908 -1.0294 1.4819 31 O1 2py -0.0054 0.0099 0.0223 0.1796 -0.1168 -0.0050 0.0004 -0.2039 0.0044 -0.0175 32 O1 2py -0.0393 0.0216 -0.0238 -0.1948 0.0988 0.0054 -0.0291 0.1918 0.0434 0.0373 33 O1 2py -0.1557 0.0084 0.0481 0.2260 1.0727 0.0207 0.3208 -0.3914 0.0114 0.2511 34 O1 3d2- 0.0077 0.0000 0.0045 0.0304 -0.0606 -0.0016 -0.0007 -0.0218 -0.0113 0.0026 35 O1 3d1- -0.0006 0.0082 -0.0222 0.0044 0.0006 -0.0558 0.0009 0.0002 -0.0018 -0.0012 36 O23 1s 0.1118 -0.0100 0.0131 0.0144 0.0073 -0.0135 -0.2472 -0.0443 0.0103 0.0703 37 O23 1s -1.5781 0.0917 0.0678 0.3959 0.1782 -0.0005 -0.4246 0.0394 0.2605 -0.2489 38 O23 2px 0.0463 -0.0122 -0.0376 -0.2771 0.2117 0.0099 -0.2924 -1.0959 0.1770 -0.2703 39 O23 2px 0.0108 -0.0127 0.0045 0.2236 -0.2371 -0.0004 0.6051 1.6875 -0.2513 0.1906 40 O23 2px 2.0003 -0.3041 -0.0697 -0.3136 -0.8572 0.0290 0.9653 -1.1078 -0.2556 0.1354 41 O23 2py 0.0865 -0.0186 -0.0175 -0.0240 0.0066 0.0061 -0.0949 0.7103 0.3710 -0.3443 42 O23 2py -0.0088 -0.0151 -0.0546 -0.2146 0.0105 0.0141 0.4073 -0.9582 -0.3973 0.1866 43 O23 2py 2.8222 -0.2392 -0.0405 0.0394 0.5527 0.0675 2.6956 0.4476 -0.8109 0.7382 44 O23 2pz 0.0017 0.2354 -0.0794 -0.0038 0.0092 0.1544 0.0396 0.0234 -0.0548 -0.3069 45 O23 2pz 0.0253 0.6984 -0.0338 -0.0001 -0.0009 -0.1675 0.0638 -0.0301 0.2715 -0.0100 46 O23 2pz 0.1768 1.2124 -0.8329 0.1128 0.0971 -1.1915 0.0309 -0.0217 0.1545 0.1442 47 O23 3d2- -0.0111 -0.0021 0.0173 0.0994 -0.0394 -0.0090 -0.2280 0.0074 -0.0009 -0.0501 48 O23 3d1- 0.0035 -0.0112 0.0404 -0.0013 -0.0018 -0.0535 -0.0241 -0.0026 -0.0238 0.1458 49 O23 3d0 0.0161 -0.0017 -0.0018 -0.0246 0.0713 0.0044 0.0987 0.0092 -0.0500 0.0864 50 O23 3d1+ 0.0028 -0.0216 0.0519 -0.0076 -0.0021 0.0497 -0.0166 -0.0001 -0.0436 0.0709 51 O23 3d2+ 0.0155 0.0034 -0.0042 -0.0165 -0.0630 0.0028 0.1259 -0.0687 -0.0250 0.0255 52 N12 1s -0.0681 0.0774 0.1225 0.0801 0.0528 -0.0004 0.0331 -0.0115 -0.0165 -0.0241 53 N12 2px -0.0484 0.0112 -0.3997 -0.2698 -0.1089 -0.1218 -0.2085 0.0112 -0.0682 0.1812 54 N12 2px -0.0208 -0.1788 0.4179 0.2422 0.4229 -0.3073 0.2532 -0.0581 0.0886 0.0707 55 N12 2py -0.0261 0.0531 -0.4762 -0.3167 -0.2423 -0.0722 -0.2709 0.0747 -0.0309 0.2110 56 N12 2py 0.5585 -0.1063 1.0693 0.6219 0.3657 -0.1409 0.2331 -0.1308 -0.2581 -0.0129 57 N12 2pz -0.1120 0.0736 -0.4688 -0.2513 -0.2189 0.1068 -0.1683 0.0408 0.1454 0.4248 58 N12 2pz 0.1803 0.5471 0.9743 0.5328 0.1877 0.0980 0.2437 0.0250 -0.4078 -0.1496 59 N3 2py 0.0257 0.0216 0.1287 0.0877 -0.0241 0.0913 0.0788 -0.0678 0.8333 0.2770 60 N3 2py 0.2640 0.1021 0.1242 0.0717 -0.1777 0.1594 -0.1334 0.1524 -0.8979 -0.3378 61 N45 1s -0.0764 -0.0766 -0.0906 0.1120 0.0508 0.0061 0.0235 -0.0132 -0.0057 0.0176 62 N45 2px -0.0665 0.0077 0.3125 -0.3960 -0.1121 0.0866 -0.1885 0.0497 -0.2362 -0.1591 63 N45 2px -0.1547 0.2866 -0.3173 0.3578 0.3956 0.3336 0.1795 -0.0611 0.0173 0.1902 64 N45 2py -0.0522 -0.0644 0.3717 -0.4621 -0.2458 0.0280 -0.1803 0.0914 0.1200 -0.1721 65 N45 2py 0.4848 0.0295 -0.8227 0.9044 0.3552 0.1784 0.1909 -0.1535 -0.1268 0.1643 66 N45 2pz 0.1206 0.0725 -0.3971 0.4078 0.2100 0.1372 0.0393 -0.0361 -0.1034 -0.0002 67 N45 2pz -0.2086 0.6147 0.7678 -0.7911 -0.2022 0.0611 -0.2271 -0.0044 0.0867 -0.0776 68 N6 2py 0.0245 -0.0249 -0.0828 0.1039 -0.0223 -0.0672 0.0483 -0.0342 0.1165 -0.0470 69 N6 2py 0.3519 -0.1954 -0.1350 0.1421 -0.1678 -0.1983 -0.0378 0.0958 -0.0100 -0.0230 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2242 1.2308 1.2529 1.2705 1.2741 1.2942 1.2982 1.3249 1.3304 2.0528 1 FE1 2py -0.0102 0.0019 0.0053 0.0017 0.0023 -0.0115 0.0001 0.0094 -0.0334 0.0033 2 FE1 2py -0.0778 0.0144 0.0404 0.0132 0.0176 -0.0886 0.0008 0.0727 -0.2564 0.0260 3 FE1 2py 0.0663 -0.0160 -0.0521 -0.0399 -0.0068 0.0968 -0.0026 -0.1027 0.1984 -0.0268 4 FE1 2py -0.1478 0.0659 0.3149 0.5352 -0.1348 -0.3429 -0.0408 1.1422 -0.0061 -0.0645 5 FE1 2py 0.1342 0.0844 0.1566 0.0382 -0.1147 0.1298 0.0882 -0.1583 -0.2395 -0.0249 6 FE1 3d2- 0.0418 0.0758 -0.0240 0.0867 0.0111 0.0124 -0.0464 0.0581 -0.0649 -0.0127 7 FE1 3d2- -0.0516 -0.1773 -0.0084 -0.2845 -0.0072 0.0413 0.1127 -0.2825 0.3146 0.0488 8 FE1 3d2- 0.1674 0.0846 -0.5863 0.3617 0.4228 -0.5442 -0.1813 -0.1003 -0.6083 0.1162 9 FE1 3d1- -0.0790 -0.0046 0.0656 -0.0100 -0.0247 -0.0948 -0.0415 0.0251 -0.0987 0.0333 10 FE1 3d1- 0.2809 0.0102 -0.2591 -0.0726 0.0736 0.3740 0.0843 -0.2705 0.4440 -0.0594 11 FE1 3d1- -0.1886 -0.0614 0.3590 -0.6915 -0.2223 0.1681 -0.0486 -0.5495 -0.3111 0.1378 12 FE1 4f3- 0.0016 -0.0008 0.0010 -0.0001 -0.0021 0.0035 0.0007 0.0001 -0.0019 0.0037 13 FE1 4f2- 0.0020 -0.0022 -0.0025 -0.0054 0.0011 -0.0025 0.0002 -0.0126 0.0081 0.0067 14 FE1 4f1- 0.0062 0.0033 -0.0017 0.0010 -0.0003 0.0050 0.0000 -0.0034 0.0106 0.0025 15 FE2 2py -0.0089 0.0009 0.0028 0.0009 0.0028 -0.0105 0.0003 0.0111 -0.0314 0.0038 16 FE2 2py -0.0687 0.0064 0.0217 0.0068 0.0216 -0.0804 0.0026 0.0848 -0.2417 0.0298 17 FE2 2py 0.0542 0.0061 -0.0016 0.0272 -0.0319 0.0836 -0.0142 -0.0291 0.2185 -0.0304 18 FE2 2py -0.1122 -0.1463 -0.1860 -0.5453 0.2426 -0.2363 0.1842 -0.8855 -0.7526 -0.0643 19 FE2 2py 0.0457 -0.2159 -0.2275 -0.0158 0.0532 0.0891 0.1185 0.3180 -0.0885 -0.0253 20 FE2 3d2- 0.2444 0.2470 0.0111 -0.0838 -0.0002 -0.0148 -0.0788 -0.0132 -0.1500 -0.0093 21 FE2 3d2- -0.3552 -0.3997 -0.0107 0.2482 -0.0208 0.0430 0.1346 0.0595 0.5173 0.0452 22 FE2 3d2- -0.2073 0.5620 0.7408 -0.2952 -0.2685 -0.4095 -0.4402 0.2979 -0.4447 0.1180 23 FE2 3d1- -0.3954 -0.2571 0.0744 0.0057 -0.0459 0.1921 0.0767 -0.0542 0.1969 -0.0360 24 FE2 3d1- 0.5831 0.3469 -0.1853 -0.0783 0.1565 -0.5208 -0.0826 0.0764 -0.6812 0.0602 25 FE2 3d1- -0.4715 0.0829 0.4478 -0.6933 -0.1025 0.0801 0.0298 -0.6536 -0.0620 -0.1367 26 FE2 4f3- -0.0011 0.0016 -0.0020 -0.0003 -0.0022 0.0035 0.0007 0.0004 -0.0013 0.0036 27 FE2 4f2- -0.0023 0.0007 -0.0005 -0.0027 0.0016 0.0035 0.0010 -0.0051 -0.0140 -0.0062 28 FE2 4f1- 0.0028 0.0014 -0.0009 -0.0017 -0.0007 0.0056 0.0001 -0.0034 0.0107 0.0025 29 H23 1s 0.1818 0.1788 -0.0128 0.0571 -0.0166 -0.2733 -0.2365 0.1806 -0.6541 0.0153 30 H23 1s -1.0676 -0.5069 0.3367 -0.1057 0.2789 -0.4472 0.9487 0.3033 -0.5432 0.3544 31 O1 2py -0.0513 -0.0557 0.0453 -0.0741 0.0662 -0.8816 -0.0583 -0.1395 0.3442 -0.0113 32 O1 2py 0.1151 0.0331 -0.0945 0.1036 -0.1450 1.3439 0.0702 0.1795 -0.4283 0.0268 33 O1 2py -0.0636 -0.0973 0.0769 -0.0989 0.2771 -0.2425 0.2052 -0.2110 0.8048 0.0099 34 O1 3d2- -0.0042 0.0061 0.0002 0.0034 0.0034 0.0699 0.0019 0.0017 -0.0015 -0.0322 35 O1 3d1- 0.0076 -0.0041 0.0242 -0.0016 -0.0057 0.0015 -0.0013 0.0102 0.0040 0.0020 36 O23 1s -0.0326 -0.0913 -0.0275 0.0042 -0.0400 0.2586 0.0303 -0.0419 0.1550 -0.9323 37 O23 1s 0.2866 0.1060 -0.0732 -0.0121 -0.0354 0.1989 0.0222 -0.0941 0.3163 -1.4348 38 O23 2px 0.3352 0.1440 -0.0935 -0.0125 -0.1054 0.2941 -0.0888 -0.1292 0.3533 0.0111 39 O23 2px -0.4878 -0.0355 0.2116 0.0218 0.2161 -0.9396 0.1305 0.3758 -1.1244 -0.0076 40 O23 2px -0.2778 0.0370 0.2220 -0.0353 0.4372 -0.5175 -0.2142 0.1438 -0.4941 0.3685 41 O23 2py 0.5616 0.2636 -0.1279 -0.0317 -0.0392 0.1539 -0.2094 -0.2881 0.8184 0.0315 42 O23 2py -0.7307 -0.1653 0.2742 0.0567 0.1516 -0.7724 0.2634 0.7310 -2.1741 0.0463 43 O23 2py -0.4051 0.0342 0.1448 -0.0874 0.0054 -0.2769 0.4712 -0.0613 0.2796 0.1349 44 O23 2pz -0.1050 -0.2632 -0.3728 -0.6151 0.2338 0.0799 0.1415 -1.0304 -0.3671 -0.0007 45 O23 2pz -0.2390 0.2804 0.8640 1.3768 -0.5294 -0.0972 -0.2553 2.1048 0.8359 0.0009 46 O23 2pz -0.0533 0.0936 0.2711 -1.4973 -0.1660 0.1756 -0.0889 -0.4849 -0.2351 0.0020 47 O23 3d2- -0.0332 0.0040 0.0048 0.0124 -0.0070 -0.0143 -0.0069 0.0266 -0.0979 0.8977 48 O23 3d1- 0.1028 0.0711 -0.0646 -0.1032 0.0349 -0.0169 0.0049 -0.1543 -0.0891 -0.0144 49 O23 3d0 -0.0455 -0.0396 0.0030 -0.0098 0.0076 0.0151 0.0424 -0.0503 0.1721 0.4548 50 O23 3d1+ 0.0908 0.0078 -0.0205 -0.0549 0.0324 -0.0092 0.0104 -0.1133 -0.0610 0.0254 51 O23 3d2+ 0.0188 0.0077 -0.0122 -0.0028 -0.0282 0.0974 0.0159 -0.0209 0.0663 0.8675 52 N12 1s -0.0003 0.0019 -0.0098 -0.0014 0.0014 0.0231 -0.0034 0.0088 0.0251 -0.0008 53 N12 2px -0.4143 0.4767 -0.5391 0.1329 0.8733 0.0049 -0.1406 0.1225 0.1434 0.0136 54 N12 2px 0.2173 -0.3368 0.5678 -0.1740 -0.8373 0.2672 0.1438 0.0351 0.1137 -0.0606 55 N12 2py 0.2980 -0.0568 0.2683 0.4584 -0.2138 -0.1547 0.7575 -0.3427 -0.0786 0.0068 56 N12 2py -0.1771 0.0157 -0.3182 -0.4786 0.2036 0.2629 -0.6802 0.3013 0.3172 -0.0072 57 N12 2pz 0.0164 -0.3216 0.1257 -0.6401 -0.3630 -0.0015 -0.6939 0.1711 -0.0324 0.0257 58 N12 2pz -0.0020 0.2038 -0.2321 0.7420 0.3801 -0.1518 0.5717 0.1187 0.2916 -0.0871 59 N3 2py -0.1749 0.0635 0.1509 0.0234 0.1343 0.0406 0.1036 -0.1079 -0.0774 0.0123 60 N3 2py 0.2405 -0.0597 -0.3769 -0.0207 -0.0110 -0.1726 -0.1574 0.0052 -0.0098 -0.0065 61 N45 1s 0.0120 0.0220 0.0061 -0.0004 -0.0035 0.0210 -0.0010 -0.0207 0.0126 -0.0007 62 N45 2px -0.0874 0.0015 1.0226 -0.1555 0.5805 0.1110 -0.1337 -0.1393 0.0969 0.0121 63 N45 2px 0.0761 -0.1796 -0.9890 0.1898 -0.3889 0.1651 0.2461 -0.0999 0.0349 -0.0586 64 N45 2py -0.2879 0.0305 -0.3423 -0.5398 -0.2675 -0.0976 0.6221 0.4248 0.1665 0.0072 65 N45 2py 0.0111 -0.0421 0.3624 0.5493 0.1579 0.2518 -0.5497 -0.5544 0.1033 -0.0088 66 N45 2pz 0.0949 0.6018 0.3612 -0.7237 0.0716 0.0575 0.4938 0.2555 0.0898 -0.0242 67 N45 2pz 0.1904 -0.4246 -0.4665 0.8250 -0.0278 -0.0123 -0.4177 0.1701 -0.1489 0.0849 68 N6 2py 0.4517 -0.5809 -0.0908 -0.1040 0.4858 0.0204 0.1834 0.3324 0.0032 0.0128 69 N6 2py -0.4165 0.5639 0.3185 0.0933 -0.4976 -0.1160 -0.2799 -0.1915 0.0026 -0.0057 Orbital 51 52 53 54 Energy 2.1064 2.1190 2.2417 2.2501 1 FE1 2py -0.0244 -0.0224 -0.0740 0.0398 2 FE1 2py -0.1936 -0.1771 -0.5896 0.3177 3 FE1 2py 0.2300 0.2029 0.7433 -0.3900 4 FE1 2py -0.2578 0.0292 -1.1496 0.2288 5 FE1 2py -0.0969 0.0055 -0.3282 0.0677 6 FE1 3d2- -0.0392 -0.0399 -0.0673 0.0644 7 FE1 3d2- 0.1022 0.0824 0.2144 -0.1797 8 FE1 3d2- 0.1499 -0.0053 0.3591 -0.2240 9 FE1 3d1- -0.0076 -0.0079 -0.0532 -0.0295 10 FE1 3d1- 0.0440 0.0006 0.2265 0.0484 11 FE1 3d1- -0.0144 -0.2062 0.3019 -0.0435 12 FE1 4f3- 0.0036 0.0027 -0.0028 0.0020 13 FE1 4f2- 0.0055 -0.0012 0.0177 -0.0130 14 FE1 4f1- 0.0014 -0.0045 0.0087 0.0003 15 FE2 2py 0.0220 -0.0249 0.0666 0.0513 16 FE2 2py 0.1749 -0.1972 0.5320 0.4102 17 FE2 2py -0.2092 0.2271 -0.6733 -0.5085 18 FE2 2py 0.2601 0.0057 1.0932 0.4103 19 FE2 2py 0.0988 0.0051 0.3100 0.1181 20 FE2 3d2- 0.0378 -0.0462 0.0627 0.0760 21 FE2 3d2- -0.0984 0.0942 -0.1902 -0.2127 22 FE2 3d2- -0.1440 -0.0047 -0.2885 -0.2795 23 FE2 3d1- -0.0086 0.0117 -0.0650 0.0195 24 FE2 3d1- 0.0441 -0.0046 0.2367 -0.0137 25 FE2 3d1- 0.0102 0.1969 0.2918 0.0880 26 FE2 4f3- -0.0040 0.0032 0.0020 0.0028 27 FE2 4f2- 0.0058 0.0004 0.0154 0.0155 28 FE2 4f1- -0.0019 -0.0042 -0.0083 -0.0010 29 H23 1s 0.0071 0.1038 0.0075 -0.1055 30 H23 1s -0.0103 -0.1586 0.0748 -0.6264 31 O1 2py 0.0030 0.0508 0.0030 -0.0310 32 O1 2py -0.0091 -0.1579 -0.0057 0.0484 33 O1 2py 0.0022 0.1152 -0.0077 0.0481 34 O1 3d2- -0.0126 -0.3420 0.0569 -0.7527 35 O1 3d1- 0.1266 -0.0052 -0.6452 -0.0541 36 O23 1s 0.0401 0.6796 -0.1141 1.0917 37 O23 1s 0.0586 0.9976 -0.2098 2.0206 38 O23 2px -0.0062 -0.1146 -0.0085 0.0889 39 O23 2px 0.0156 0.2483 0.0214 -0.2085 40 O23 2px -0.0019 0.0124 0.0473 -0.2582 41 O23 2py -0.0055 -0.0795 -0.0129 0.1198 42 O23 2py 0.0096 0.1328 0.0313 -0.2672 43 O23 2py -0.0083 -0.1757 0.0694 -0.6254 44 O23 2pz 0.0086 -0.0008 0.0944 0.0074 45 O23 2pz -0.1580 0.0079 -0.7211 -0.0550 46 O23 2pz -0.4060 0.0012 -1.0734 -0.0912 47 O23 3d2- -0.0281 -0.1966 -0.0036 0.0639 48 O23 3d1- -0.8723 0.0371 -0.4878 -0.0401 49 O23 3d0 -0.0503 -0.8756 -0.0465 0.4928 50 O23 3d1+ 1.0620 -0.0468 -0.4661 -0.0323 51 O23 3d2+ 0.0202 0.8597 0.0083 -0.1083 52 N12 1s 0.0010 0.0009 0.0027 -0.0009 53 N12 2px 0.0304 0.0096 -0.0335 0.0048 54 N12 2px -0.1059 -0.0620 -0.0590 0.0986 55 N12 2py -0.0139 -0.0258 0.0007 0.0174 56 N12 2py 0.0448 0.0722 0.0443 -0.0642 57 N12 2pz -0.0013 -0.0385 -0.0160 0.0178 58 N12 2pz 0.0379 0.1559 -0.0537 -0.0194 59 N3 2py 0.0175 -0.0073 0.0038 0.0118 60 N3 2py 0.0258 0.0506 0.1193 -0.1420 61 N45 1s -0.0008 0.0007 -0.0023 -0.0010 62 N45 2px -0.0295 0.0117 0.0334 0.0098 63 N45 2px 0.0975 -0.0672 0.0290 0.1083 64 N45 2py 0.0114 -0.0273 -0.0042 0.0170 65 N45 2py -0.0393 0.0769 -0.0349 -0.0690 66 N45 2pz 0.0040 0.0362 -0.0115 -0.0201 67 N45 2pz 0.0195 -0.1494 -0.0570 0.0119 68 N6 2py -0.0199 -0.0056 -0.0061 0.0110 69 N6 2py -0.0172 0.0496 -0.0875 -0.1584 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 uuuuuu 2uuu 0.998021 0.996045 2 uuuuuu u2uu 0.060646 0.003678 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.07 0.63 Integral section 0.00 0.00 Orbital transfm. 0.07 0.70 3-part. density 1.23 1.55 Integral section 0.92 2.08 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 24 21 Cond nr: 5.9 18. CPU sec: 14.3 9.7 24.0 Case VJTIP Size: 31 24 Reduced: 0 0 Cond nr: 0.0 0.0 CPU sec: 0.0 0.0 0.0 Case VJTIM Size: 21 24 Reduced: 18 18 Cond nr: .43E+03 63. CPU sec: 0.0 0.0 0.0 Case ATVX Size: 504 496 Reduced: 48 52 Cond nr: 25. 32. CPU sec: 7.6 22.7 30.3 Case AIVX Size: 104 96 Reduced: 52 48 Cond nr: .45E+04 .28E+04 CPU sec: 0.3 0.1 0.3 Case VJAIP Size: 6 4 Reduced: 6 3 Cond nr: 1.0 63. CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 3 Cond nr: 1.0 63. CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 4 6 Cond nr: .33E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.5 1.2 CPU sec: 0.0 0.0 0.0 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.0 1.4 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.0 1.4 CPU sec: 0.0 0.0 0.0 CPU Sum: 22.2 32.5 54.7 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7344954 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000030-0.018834-0.004031-0.110649-0.090392-0.082640-0.193323-0.889179-1.389017 0.006043 2 0.000027-0.018869-0.004060-0.110624-0.090470-0.082910-0.193466-0.889287-1.389658 0.001148 3 0.000027-0.018863-0.004060-0.110634-0.090458-0.082912-0.193469-0.889273-1.389641 0.000236 4 0.000027-0.018864-0.004060-0.110634-0.090460-0.082914-0.193468-0.889276-1.389648 0.000289 5 0.000027-0.018862-0.004060-0.110638-0.090457-0.082915-0.193468-0.889272-1.389645 0.000008 6 0.000027-0.018862-0.004060-0.110637-0.090457-0.082915-0.193468-0.889272-1.389644 0.000001 7 0.000027-0.018862-0.004060-0.110637-0.090457-0.082915-0.193468-0.889272-1.389644 0.000000 8 0.000027-0.018862-0.004060-0.110637-0.090457-0.082915-0.193468-0.889272-1.389644 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00001212 0.00001484 0.00002696 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM -0.00844573 -0.01041610 -0.01886183 ATVX -0.00145667 -0.00260355 -0.00406022 AIVX -0.06472305 -0.04591428 -0.11063733 VJAIP -0.03516089 -0.01778490 -0.05294578 VJAIM -0.02554118 -0.01196962 -0.03751080 BVATP -0.01236690 -0.00840415 -0.02077105 BVATM -0.02144017 -0.04070390 -0.06214407 BJATP -0.04253752 -0.03844810 -0.08098562 BJATM -0.06051336 -0.05196900 -0.11248236 BJAIP -0.36887647 -0.19090616 -0.55978263 BJAIM -0.15205036 -0.17743881 -0.32948917 Summed: -0.79310018 -0.59654373 -1.38964391 Reference energy: -302.9318571067 E2 (Non-variational): -1.3896439091 Shift correction: -0.0194623123 E2 (Variational): -1.4091062215 Total energy: -304.3409633281 Residual norm: 0.0000000108 Reference weight: 0.75592 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0869753349 One Inactive Excited: -0.3040783544 Two Inactive Excited: -0.9985902198 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.008 0.28242225 -0.00013971 0.00017311 -0.00000002 VJTU 1 Mu1.0001 In1.009 -0.14044955 0.00009843 0.00008631 0.00000001 VJTU 1 Mu1.0002 In1.009 -0.11375738 -0.00093502 -0.00061817 0.00000058 VJTU 1 Mu1.0003 In1.009 -0.05922754 0.00121773 0.00048102 0.00000059 VJTU 1 Mu1.0004 In1.009 -0.05305219 0.00073961 0.00026185 0.00000019 VJTU 1 Mu1.0005 In1.009 -0.04191982 0.00109313 0.00028707 0.00000031 VJTU 1 Mu1.0006 In1.009 -0.01522765 0.00002772 0.00000402 0.00000000 VJTU 1 Mu1.0007 In1.009 0.02509415 -0.00165348 0.00028004 -0.00000046 VJTU 1 Mu1.0008 In1.009 0.03930219 0.00007994 -0.00000079 0.00000000 VJTU 1 Mu1.0009 In1.009 0.04547754 -0.00121666 0.00035076 -0.00000043 VJTU 1 Mu1.0010 In1.009 0.05930967 -0.00064622 0.00013016 -0.00000008 VJTU 1 Mu1.0011 In1.009 0.08600184 0.00023408 -0.00059226 -0.00000014 VJTU 1 Mu1.0012 In1.009 0.12362388 -0.00025394 0.00016373 -0.00000004 VJTU 1 Mu1.0013 In1.009 0.14053168 -0.00020349 0.00098604 -0.00000020 VJTU 1 Mu1.0014 In1.009 0.14670703 -0.00065101 0.00130844 -0.00000085 VJTU 1 Mu1.0015 In1.009 0.22485337 -0.00056485 -0.00066677 0.00000038 VJTU 1 Mu1.0001 In1.010 -0.27782601 0.00008338 0.00010779 0.00000001 VJTU 1 Mu1.0002 In1.010 -0.25113384 0.00043408 0.00058642 0.00000025 VJTU 1 Mu1.0003 In1.010 -0.19660400 -0.00147954 -0.00158990 0.00000235 VJTU 1 Mu1.0004 In1.010 -0.19042866 -0.00070428 -0.00072666 0.00000051 VJTU 1 Mu1.0005 In1.010 -0.17929628 0.00136082 0.00126784 0.00000173 VJTU 1 Mu1.0006 In1.010 -0.15260411 -0.00033493 -0.00026969 0.00000009 VJTU 1 Mu1.0007 In1.010 -0.11228231 -0.00245132 -0.00172353 0.00000422 VJTU 1 Mu1.0008 In1.010 -0.09807427 0.00108685 0.00059664 0.00000065 VJTU 1 Mu1.0009 In1.010 -0.09189893 -0.00011990 -0.00005994 0.00000001 VJTU 1 Mu1.0010 In1.010 -0.07806679 0.00008656 0.00004768 0.00000000 VJTU 1 Mu1.0011 In1.010 -0.05137462 -0.00017301 0.00003370 -0.00000001 VJTU 1 Mu1.0012 In1.010 -0.01375258 -0.00018363 -0.00001434 0.00000000 VJTU 1 Mu1.0013 In1.010 0.00315522 -0.00023238 -0.00000922 0.00000000 VJTU 1 Mu1.0014 In1.010 0.00933056 -0.00015647 -0.00000103 0.00000000 VJTU 1 Mu1.0015 In1.010 0.08747691 -0.00110615 -0.00031892 0.00000035 VJTU 1 Mu1.0001 In1.011 -0.32793433 0.00036961 0.00061574 0.00000023 VJTU 1 Mu1.0002 In1.011 -0.30124216 -0.00159569 -0.00222447 0.00000355 VJTU 1 Mu1.0003 In1.011 -0.24671232 -0.00159586 -0.00199716 0.00000319 VJTU 1 Mu1.0004 In1.011 -0.24053697 0.00039901 0.00046074 0.00000018 VJTU 1 Mu1.0005 In1.011 -0.22940460 0.00015411 0.00016554 0.00000003 VJTU 1 Mu1.0006 In1.011 -0.20271243 -0.00038253 -0.00035805 0.00000014 VJTU 1 Mu1.0007 In1.011 -0.16239063 -0.00275427 -0.00270449 0.00000745 VJTU 1 Mu1.0008 In1.011 -0.14818259 0.00218660 0.00179599 0.00000393 VJTU 1 Mu1.0009 In1.011 -0.14200724 0.00027917 0.00021770 0.00000006 VJTU 1 Mu1.0010 In1.011 -0.12817511 -0.00096834 -0.00109112 0.00000106 VJTU 1 Mu1.0011 In1.011 -0.10148294 -0.00007029 0.00117713 -0.00000008 VJTU 1 Mu1.0012 In1.011 -0.06386090 -0.00008440 -0.00001893 0.00000000 VJTU 1 Mu1.0013 In1.011 -0.04695310 -0.00042852 0.00033232 -0.00000014 VJTU 1 Mu1.0014 In1.011 -0.04077775 -0.00082575 -0.00026631 0.00000022 VJTU 1 Mu1.0015 In1.011 0.03736859 -0.00109810 -0.00039915 0.00000044 VJTU 1 Mu1.0016 In1.011 0.27952288 -0.00036110 0.00042134 -0.00000015 VJTU 1 Mu1.0001 In1.012 -0.39910632 0.00112755 0.00157948 0.00000178 VJTU 1 Mu1.0002 In1.012 -0.37241416 0.00006665 0.00006139 0.00000000 VJTU 1 Mu1.0003 In1.012 -0.31788431 0.00035267 0.00047918 0.00000017 VJTU 1 Mu1.0004 In1.012 -0.31170897 0.00036590 0.00044182 0.00000016 VJTU 1 Mu1.0005 In1.012 -0.30057660 -0.00012099 -0.00015022 0.00000002 VJTU 1 Mu1.0006 In1.012 -0.27388443 0.00016808 0.00018925 0.00000003 VJTU 1 Mu1.0007 In1.012 -0.23356263 0.00083761 0.00097954 0.00000082 VJTU 1 Mu1.0008 In1.012 -0.21935458 -0.00066153 -0.00067061 0.00000044 VJTU 1 Mu1.0009 In1.012 -0.21317924 -0.00015666 -0.00016429 0.00000003 VJTU 1 Mu1.0010 In1.012 -0.19934710 -0.00014357 -0.00181053 0.00000026 VJTU 1 Mu1.0011 In1.012 -0.17265494 0.00034221 0.00067204 0.00000023 VJTU 1 Mu1.0012 In1.012 -0.13503290 0.00004625 0.00003134 0.00000000 VJTU 1 Mu1.0013 In1.012 -0.11812509 -0.00002244 -0.00057727 0.00000001 VJTU 1 Mu1.0014 In1.012 -0.11194975 -0.00004474 0.00003164 0.00000000 VJTU 1 Mu1.0015 In1.012 -0.03380341 0.00053921 -0.00008484 -0.00000005 VJTU 1 Mu1.0016 In1.012 0.20835089 0.00012577 -0.00012282 -0.00000002 VJTU 1 Mu1.0017 In1.012 0.23504306 0.00018634 -0.00019556 -0.00000004 VJTU 1 Mu1.0018 In1.012 0.27305016 -0.00018963 0.00026890 -0.00000005 VJTU 1 Mu1.0019 In1.012 0.28957290 0.00053236 -0.00063568 -0.00000034 VJTU 1 Mu1.0020 In1.012 0.29574824 0.00048022 -0.00056503 -0.00000027 VJTU 1 Mu1.0001 In1.013 -0.40813433 0.00038867 0.00050975 0.00000020 VJTU 1 Mu1.0002 In1.013 -0.38144216 0.00043688 0.00063745 0.00000028 VJTU 1 Mu1.0003 In1.013 -0.32691232 -0.00101438 -0.00130878 0.00000133 VJTU 1 Mu1.0004 In1.013 -0.32073698 -0.00063046 -0.00083930 0.00000053 VJTU 1 Mu1.0005 In1.013 -0.30960460 0.00044633 0.00053676 0.00000024 VJTU 1 Mu1.0006 In1.013 -0.28291243 -0.00018769 -0.00021631 0.00000004 VJTU 1 Mu1.0007 In1.013 -0.24259064 -0.00044782 -0.00054185 0.00000024 VJTU 1 Mu1.0008 In1.013 -0.22838259 0.00037280 0.00038923 0.00000015 VJTU 1 Mu1.0009 In1.013 -0.22220725 0.00027347 0.00028733 0.00000008 VJTU 1 Mu1.0010 In1.013 -0.20837511 0.00008480 -0.00042776 -0.00000004 VJTU 1 Mu1.0011 In1.013 -0.18168294 -0.00014417 -0.00031987 0.00000005 VJTU 1 Mu1.0012 In1.013 -0.14406091 0.00000653 0.00000418 0.00000000 VJTU 1 Mu1.0013 In1.013 -0.12715310 -0.00008419 0.00040684 -0.00000003 VJTU 1 Mu1.0014 In1.013 -0.12097776 0.00031727 0.00060895 0.00000019 VJTU 1 Mu1.0015 In1.013 -0.04283142 -0.00025663 0.00001421 0.00000000 VJTU 1 Mu1.0016 In1.013 0.19932288 -0.00016901 0.00016461 -0.00000003 VJTU 1 Mu1.0017 In1.013 0.22601505 0.00009984 -0.00011518 -0.00000001 VJTU 1 Mu1.0018 In1.013 0.26402215 0.00009626 -0.00007832 -0.00000001 VJTU 1 Mu1.0019 In1.013 0.28054489 -0.00069025 0.00080440 -0.00000056 VJTU 1 Mu1.0020 In1.013 0.28672023 -0.00049294 0.00058739 -0.00000029 VJTU 1 Mu1.0001 In1.014 -0.42936439 0.00045386 0.00065191 0.00000030 VJTU 1 Mu1.0002 In1.014 -0.40267222 0.00011695 0.00026503 0.00000003 VJTU 1 Mu1.0003 In1.014 -0.34814238 0.00011374 0.00013894 0.00000002 VJTU 1 Mu1.0004 In1.014 -0.34196703 0.00047166 0.00068967 0.00000033 VJTU 1 Mu1.0005 In1.014 -0.33083466 -0.00037485 -0.00043967 0.00000016 VJTU 1 Mu1.0006 In1.014 -0.30414249 -0.00011696 -0.00017339 0.00000002 VJTU 1 Mu1.0007 In1.014 -0.26382069 0.00094323 0.00112942 0.00000107 VJTU 1 Mu1.0008 In1.014 -0.24961265 -0.00082040 -0.00096000 0.00000079 VJTU 1 Mu1.0009 In1.014 -0.24343731 0.00040088 0.00043753 0.00000018 VJTU 1 Mu1.0010 In1.014 -0.22960517 -0.00004921 -0.00055170 0.00000003 VJTU 1 Mu1.0011 In1.014 -0.20291300 0.00020721 -0.00045933 -0.00000010 VJTU 1 Mu1.0012 In1.014 -0.16529096 0.00015756 0.00014252 0.00000002 VJTU 1 Mu1.0013 In1.014 -0.14838316 0.00024114 0.00025552 0.00000006 VJTU 1 Mu1.0014 In1.014 -0.14220781 0.00010781 -0.00010883 -0.00000001 VJTU 1 Mu1.0015 In1.014 -0.06406147 -0.00003935 -0.00005963 0.00000000 VJTU 1 Mu1.0016 In1.014 0.17809282 0.00027910 -0.00026232 -0.00000007 VJTU 1 Mu1.0017 In1.014 0.20478499 -0.00003241 0.00001786 0.00000000 VJTU 1 Mu1.0018 In1.014 0.24279209 -0.00004626 0.00000402 0.00000000 VJTU 1 Mu1.0019 In1.014 0.25931483 -0.00027281 0.00036226 -0.00000010 VJTU 1 Mu1.0020 In1.014 0.26549018 0.00005366 -0.00007298 0.00000000 VJTU 1 Mu1.0001 In1.015 -0.44175016 0.00004008 0.00006406 0.00000000 VJTU 1 Mu1.0002 In1.015 -0.41505799 0.00082534 0.00107877 0.00000089 VJTU 1 Mu1.0003 In1.015 -0.36052814 -0.00004344 -0.00010582 0.00000000 VJTU 1 Mu1.0004 In1.015 -0.35435280 -0.00024029 -0.00041734 0.00000010 VJTU 1 Mu1.0005 In1.015 -0.34322043 0.00063917 0.00076304 0.00000049 VJTU 1 Mu1.0006 In1.015 -0.31652826 0.00016835 0.00022119 0.00000004 VJTU 1 Mu1.0007 In1.015 -0.27620646 0.00155755 0.00212290 0.00000331 VJTU 1 Mu1.0008 In1.015 -0.26199842 -0.00072657 -0.00073617 0.00000053 VJTU 1 Mu1.0009 In1.015 -0.25582307 0.00007708 0.00009363 0.00000001 VJTU 1 Mu1.0010 In1.015 -0.24199094 0.00026127 0.00012083 0.00000003 VJTU 1 Mu1.0011 In1.015 -0.21529877 0.00001576 -0.00068644 -0.00000001 VJTU 1 Mu1.0012 In1.015 -0.17767673 0.00006356 0.00003456 0.00000000 VJTU 1 Mu1.0013 In1.015 -0.16076892 0.00019145 0.00001659 0.00000000 VJTU 1 Mu1.0014 In1.015 -0.15459358 0.00048575 0.00063385 0.00000031 VJTU 1 Mu1.0015 In1.015 -0.07644724 0.00113496 -0.00062802 -0.00000071 VJTU 1 Mu1.0016 In1.015 0.16570706 0.00004707 -0.00001647 0.00000000 VJTU 1 Mu1.0017 In1.015 0.19239922 0.00072118 -0.00066242 -0.00000048 VJTU 1 Mu1.0018 In1.015 0.23040633 -0.00003908 0.00008551 0.00000000 VJTU 1 Mu1.0019 In1.015 0.24692907 0.00049154 -0.00060435 -0.00000030 VJTU 1 Mu1.0020 In1.015 0.25310441 0.00026966 -0.00029724 -0.00000008 VJTU 1 Mu1.0001 In1.016 -0.47878562 -0.00073204 -0.00103069 0.00000075 VJTU 1 Mu1.0002 In1.016 -0.45209345 -0.00087612 -0.00123815 0.00000108 VJTU 1 Mu1.0003 In1.016 -0.39756361 0.00093333 0.00132849 0.00000124 VJTU 1 Mu1.0004 In1.016 -0.39138827 0.00001807 0.00005127 0.00000000 VJTU 1 Mu1.0005 In1.016 -0.38025589 -0.00049018 -0.00058443 0.00000029 VJTU 1 Mu1.0006 In1.016 -0.35356372 0.00009680 0.00011566 0.00000001 VJTU 1 Mu1.0007 In1.016 -0.31324193 -0.00113979 -0.00157367 0.00000179 VJTU 1 Mu1.0008 In1.016 -0.29903388 0.00063039 0.00072655 0.00000046 VJTU 1 Mu1.0009 In1.016 -0.29285854 -0.00064355 -0.00076605 0.00000049 VJTU 1 Mu1.0010 In1.016 -0.27902640 -0.00007906 0.00130126 -0.00000010 VJTU 1 Mu1.0011 In1.016 -0.25233423 -0.00011791 0.00067482 -0.00000008 VJTU 1 Mu1.0012 In1.016 -0.21471220 -0.00015037 -0.00014273 0.00000002 VJTU 1 Mu1.0013 In1.016 -0.19780439 -0.00026044 -0.00076239 0.00000020 VJTU 1 Mu1.0014 In1.016 -0.19162905 -0.00047038 -0.00077561 0.00000036 VJTU 1 Mu1.0015 In1.016 -0.11348270 -0.00051432 0.00063794 -0.00000033 VJTU 1 Mu1.0016 In1.016 0.12867159 -0.00023958 0.00017569 -0.00000004 VJTU 1 Mu1.0017 In1.016 0.15536376 -0.00042079 0.00033666 -0.00000014 VJTU 1 Mu1.0018 In1.016 0.19337086 -0.00000118 -0.00001998 0.00000000 VJTU 1 Mu1.0019 In1.016 0.20989360 0.00037750 -0.00036639 -0.00000014 VJTU 1 Mu1.0020 In1.016 0.21606894 -0.00000233 -0.00000854 0.00000000 VJTU 1 Mu1.0021 In1.016 0.29190059 -0.00005709 0.00006854 0.00000000 VJTU 1 Mu1.0022 In1.016 0.29421529 -0.00105229 0.00125812 -0.00000132 VJTU 1 Mu1.0001 In1.017 -0.50378470 0.00087113 0.00120780 0.00000105 VJTU 1 Mu1.0002 In1.017 -0.47709253 0.00198645 0.00277671 0.00000552 VJTU 1 Mu1.0003 In1.017 -0.42256269 -0.00182263 -0.00260366 0.00000475 VJTU 1 Mu1.0004 In1.017 -0.41638734 -0.00010787 -0.00018154 0.00000002 VJTU 1 Mu1.0005 In1.017 -0.40525497 0.00111127 0.00134867 0.00000150 VJTU 1 Mu1.0006 In1.017 -0.37856280 -0.00029039 -0.00035527 0.00000010 VJTU 1 Mu1.0007 In1.017 -0.33824100 0.00294964 0.00414376 0.00001222 VJTU 1 Mu1.0008 In1.017 -0.32403296 -0.00158149 -0.00187090 0.00000296 VJTU 1 Mu1.0009 In1.017 -0.31785761 0.00149560 0.00181017 0.00000271 VJTU 1 Mu1.0010 In1.017 -0.30402548 0.00042838 -0.00060549 -0.00000026 VJTU 1 Mu1.0011 In1.017 -0.27733331 0.00012790 -0.00239080 -0.00000031 VJTU 1 Mu1.0012 In1.017 -0.23971127 0.00038085 0.00038352 0.00000015 VJTU 1 Mu1.0013 In1.017 -0.22280347 0.00069316 0.00222128 0.00000154 VJTU 1 Mu1.0014 In1.017 -0.21662812 0.00105832 0.00145165 0.00000154 VJTU 1 Mu1.0015 In1.017 -0.13848178 0.00125682 -0.00186935 -0.00000235 VJTU 1 Mu1.0016 In1.017 0.10367251 0.00038411 -0.00021576 -0.00000008 VJTU 1 Mu1.0017 In1.017 0.13036468 0.00123825 -0.00088262 -0.00000109 VJTU 1 Mu1.0018 In1.017 0.16837178 0.00007203 -0.00006192 0.00000000 VJTU 1 Mu1.0019 In1.017 0.18489452 -0.00094401 0.00086606 -0.00000082 VJTU 1 Mu1.0020 In1.017 0.19106987 0.00001915 -0.00001788 0.00000000 VJTU 1 Mu1.0021 In1.017 0.26690151 0.00002965 -0.00003046 0.00000000 VJTU 1 Mu1.0022 In1.017 0.26921621 0.00246513 -0.00285836 -0.00000705 VJTU 2 Mu2.0001 In2.004 -0.18054332 -0.00009588 -0.00010734 0.00000001 VJTU 2 Mu2.0002 In2.004 -0.12601347 -0.00060820 -0.00048124 0.00000029 VJTU 2 Mu2.0003 In2.004 -0.11983813 0.00014905 0.00009183 0.00000001 VJTU 2 Mu2.0004 In2.004 -0.09932130 0.00139242 0.00081739 0.00000114 VJTU 2 Mu2.0005 In2.004 -0.09314596 -0.00031773 -0.00016795 0.00000005 VJTU 2 Mu2.0006 In2.004 -0.05957528 0.00457597 0.00177587 0.00000813 VJTU 2 Mu2.0007 In2.004 -0.04169179 0.00018132 0.00004325 0.00000001 VJTU 2 Mu2.0008 In2.004 -0.03861612 -0.00135157 -0.00032999 0.00000045 VJTU 2 Mu2.0009 In2.004 -0.01499962 -0.00008628 -0.00000855 0.00000000 VJTU 2 Mu2.0010 In2.004 0.03953022 0.00127718 -0.00030598 -0.00000039 VJTU 2 Mu2.0011 In2.004 0.04165421 0.00051924 -0.00005515 -0.00000003 VJTU 2 Mu2.0012 In2.004 0.04570557 -0.00054600 0.00015908 -0.00000009 VJTU 2 Mu2.0013 In2.004 0.14018394 -0.00023640 -0.00241119 0.00000057 VJTU 2 Mu2.0001 In2.005 -0.29554302 -0.00100905 -0.00123634 0.00000125 VJTU 2 Mu2.0002 In2.005 -0.24101318 0.00058718 0.00067880 0.00000040 VJTU 2 Mu2.0003 In2.005 -0.23483783 0.00035014 0.00036018 0.00000013 VJTU 2 Mu2.0004 In2.005 -0.21432101 0.00146511 0.00153498 0.00000225 VJTU 2 Mu2.0005 In2.005 -0.20814567 -0.00000169 0.00002631 0.00000000 VJTU 2 Mu2.0006 In2.005 -0.17457499 0.00433749 0.00417906 0.00001813 VJTU 2 Mu2.0007 In2.005 -0.15669149 0.00060662 0.00051357 0.00000031 VJTU 2 Mu2.0008 In2.005 -0.15361582 -0.00077504 -0.00062094 0.00000048 VJTU 2 Mu2.0009 In2.005 -0.12999932 -0.00028018 -0.00022514 0.00000006 VJTU 2 Mu2.0010 In2.005 -0.07546948 0.00125625 0.00055780 0.00000070 VJTU 2 Mu2.0011 In2.005 -0.07334549 -0.00082870 -0.00044934 0.00000037 VJTU 2 Mu2.0012 In2.005 -0.06929414 -0.00063435 -0.00027456 0.00000017 VJTU 2 Mu2.0013 In2.005 0.02518423 -0.00031498 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0.00021819 0.00030382 0.00000007 VJTU 2 Mu2.0004 In2.009 -0.43874198 0.00066016 0.00082088 0.00000054 VJTU 2 Mu2.0005 In2.009 -0.43256664 -0.00011345 -0.00014942 0.00000002 VJTU 2 Mu2.0006 In2.009 -0.39899595 0.00122264 0.00174991 0.00000214 VJTU 2 Mu2.0007 In2.009 -0.38111246 -0.00028212 -0.00036230 0.00000010 VJTU 2 Mu2.0008 In2.009 -0.37803679 -0.00048018 -0.00058018 0.00000028 VJTU 2 Mu2.0009 In2.009 -0.35442029 0.00007513 0.00010099 0.00000001 VJTU 2 Mu2.0010 In2.009 -0.29989045 0.00054736 0.00063798 0.00000035 VJTU 2 Mu2.0011 In2.009 -0.29776646 0.00072998 0.00081060 0.00000059 VJTU 2 Mu2.0012 In2.009 -0.29371511 -0.00014437 -0.00016753 0.00000002 VJTU 2 Mu2.0013 In2.009 -0.19923673 -0.00001587 0.00174723 -0.00000003 VJTU 2 Mu2.0014 In2.009 0.10993153 0.00023150 -0.00015797 -0.00000004 VJTU 2 Mu2.0015 In2.009 0.12550032 -0.00019454 0.00013932 -0.00000003 VJTU 2 Mu2.0016 In2.009 0.15219249 0.00007907 -0.00006425 -0.00000001 VJTU 2 Mu2.0017 In2.009 0.20672234 -0.00003524 0.00004278 0.00000000 VJTU 2 Mu2.0018 In2.009 0.20846126 0.00124705 -0.00127151 -0.00000159 VJTU 2 Mu2.0019 In2.009 0.21289768 -0.00001759 0.00001411 0.00000000 VJTU 2 Mu2.0020 In2.009 0.29104402 0.00006324 -0.00008148 -0.00000001 VJTIM 1 Mu1.0001 In1.010 In1.009 0.00641967 -0.00025027 0.00000785 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.009 0.06094951 0.00011165 -0.00002980 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 0.06712485 -0.00016166 0.00005035 -0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.009 0.08764168 0.00050370 -0.00024540 -0.00000012 VJTIM 1 Mu1.0005 In1.010 In1.009 0.09381702 -0.00008889 0.00002197 0.00000000 VJTIM 1 Mu1.0006 In1.010 In1.009 0.12814944 -0.00034991 0.00023400 -0.00000008 VJTIM 1 Mu1.0007 In1.010 In1.009 0.14527119 0.00001558 0.00000989 0.00000000 VJTIM 1 Mu1.0008 In1.010 In1.009 0.14834686 -0.00041847 0.00031407 -0.00000013 VJTIM 1 Mu1.0009 In1.010 In1.009 0.17196336 -0.00095597 0.00079305 -0.00000076 VJTIM 1 Mu1.0010 In1.010 In1.009 0.22649321 0.00149946 -0.00148366 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0.00000004 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.16483976 0.00027188 0.00019253 0.00000005 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.13050734 0.00169895 0.00124143 0.00000211 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.11338558 0.00058067 0.00037221 0.00000022 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.11030991 0.00041646 0.00022943 0.00000010 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.08669341 -0.00030495 -0.00014505 0.00000004 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.03216357 0.00009815 0.00001486 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.02598823 -0.00042161 -0.00006463 0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.30234543 0.00018613 0.00021242 0.00000004 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.24781558 -0.00169679 -0.00152933 0.00000259 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.24164024 -0.00039238 -0.00035406 0.00000014 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.22112342 -0.00104659 -0.00090890 0.00000095 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.21494807 -0.00039759 -0.00036672 0.00000015 VJTIM 1 Mu1.0006 In1.012 In1.011 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0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.09572142 -0.00020963 -0.00010956 0.00000002 VJTIM 1 Mu1.0010 In1.013 In1.010 -0.04119158 0.00047589 0.00011124 0.00000005 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.03501624 0.00009752 0.00001943 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.31137344 -0.00019654 -0.00017318 0.00000003 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.25684359 0.00021735 0.00016188 0.00000004 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.25066825 0.00030311 0.00023959 0.00000007 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.23015142 0.00034266 0.00033122 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.22397608 0.00037553 0.00032924 0.00000012 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.18964367 -0.00009335 -0.00008704 0.00000001 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.17252191 0.00001690 -0.00000028 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.16944624 -0.00045214 -0.00035651 0.00000016 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.14582974 -0.00045972 -0.00032901 0.00000015 VJTIM 1 Mu1.0010 In1.013 In1.011 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0.00024176 0.00008761 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.34498926 0.00013284 0.00015387 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.29045942 0.00011133 0.00009872 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.28428407 0.00000926 0.00002422 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.26376725 0.00011647 0.00011525 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.25759190 0.00003903 0.00001742 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.22325949 -0.00028094 -0.00028267 0.00000008 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.20613773 -0.00012320 -0.00005752 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.20306206 0.00006324 0.00005531 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.17944556 0.00052825 0.00039622 0.00000021 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.12491572 0.00066867 0.00038407 0.00000026 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.11874038 0.00007551 0.00003031 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 0.28563672 -0.00017828 0.00019677 -0.00000004 VJTIM 1 Mu1.0001 In1.015 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0.00001517 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.11331793 0.00010341 0.00006790 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.10714259 0.00025535 0.00016063 0.00000004 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.07281018 -0.00077210 -0.00033969 0.00000026 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.05568842 -0.00013006 -0.00004470 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.05261275 0.00018816 0.00005726 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.02899625 0.00006884 0.00000973 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 0.02553359 0.00011272 -0.00002047 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 0.03170894 0.00040049 -0.00007561 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.33191641 0.00034501 0.00038004 0.00000013 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.27738656 -0.00024207 -0.00024616 0.00000006 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.27121122 -0.00004485 -0.00002167 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.25069440 -0.00021817 -0.00025793 0.00000006 VJTIM 1 Mu1.0005 In1.016 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0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.26029495 -0.00013712 -0.00014344 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.24317320 0.00092502 0.00087050 0.00000081 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.24009753 0.00018510 0.00017895 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.21648103 -0.00013442 -0.00009241 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.16195118 -0.00170778 -0.00131321 0.00000224 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.15577584 -0.00000258 0.00001994 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.011 0.24860125 0.00000017 -0.00000550 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.011 0.26343959 -0.00044703 0.00050067 -0.00000022 VJTIM 1 Mu1.0014 In1.016 In1.011 0.29013176 -0.00014298 0.00016601 -0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.45319672 0.00034359 0.00032091 0.00000011 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.39866688 -0.00063999 -0.00060624 0.00000039 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.39249154 -0.00017300 -0.00016468 0.00000003 VJTIM 1 Mu1.0004 In1.016 In1.012 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Mu1.0017 In1.016 In1.012 0.27966495 -0.00001360 0.00002912 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.46222473 -0.00005542 -0.00006520 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.40769489 -0.00009626 -0.00007527 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.40151954 0.00011643 0.00011859 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.38100272 0.00006691 0.00004989 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.37482738 -0.00016544 -0.00017415 0.00000003 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.34049496 -0.00015363 -0.00018013 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.32337320 -0.00015151 -0.00017803 0.00000003 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.32029753 -0.00015033 -0.00014390 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.29668103 0.00022288 0.00022647 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.24215119 -0.00009710 -0.00010739 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.23597585 -0.00014147 -0.00012961 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.013 0.16840125 -0.00001952 0.00002103 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.013 0.18323958 0.00001236 -0.00001450 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.013 0.20993175 0.00008596 -0.00009679 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 0.26446160 -0.00004209 0.00005492 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.013 0.26622371 -0.00000984 0.00001273 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.013 0.27063694 0.00005564 -0.00006014 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.48345479 -0.00005260 -0.00002435 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.42892494 -0.00011417 -0.00009810 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.42274960 -0.00000539 -0.00002000 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.40223277 0.00006786 0.00005822 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.39605743 0.00013307 0.00011800 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.36172502 0.00036900 0.00045345 0.00000017 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.34460326 0.00023143 0.00024903 0.00000006 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.34152759 0.00014913 0.00014050 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.31791109 0.00000043 -0.00002360 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.26338125 0.00016239 0.00015649 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.25720590 0.00001287 0.00001409 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.014 0.14717119 0.00013218 -0.00011376 -0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.014 0.16200953 -0.00008950 0.00005120 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.014 0.18870170 0.00008847 -0.00007746 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.014 0.24323154 -0.00002068 0.00001964 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.014 0.24499365 0.00001260 -0.00001517 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.014 0.24940688 0.00003905 -0.00002787 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.49584055 -0.00012946 -0.00014464 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.44131071 0.00001756 -0.00000263 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.43513537 0.00003052 0.00003519 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.41461854 0.00023206 0.00029372 0.00000007 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.40844320 -0.00003969 -0.00003264 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.37411078 -0.00020613 -0.00024714 0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.35698902 -0.00048115 -0.00046997 0.00000023 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.35391336 -0.00013099 -0.00011834 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.33029686 -0.00012780 -0.00012729 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.27576701 0.00047578 0.00049526 0.00000024 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.26959167 0.00004706 0.00002770 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.015 0.13478543 -0.00012399 0.00008650 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.015 0.14962376 -0.00037671 0.00031139 -0.00000012 VJTIM 1 Mu1.0014 In1.016 In1.015 0.17631593 -0.00001002 0.00001730 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 0.23084577 0.00001474 -0.00001679 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.015 0.23260788 0.00000150 -0.00000123 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.015 0.23702112 0.00015154 -0.00016095 -0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.008 0.20333278 -0.00045509 0.00041262 -0.00000019 VJTIM 1 Mu1.0002 In1.017 In1.008 0.25786262 -0.00001282 0.00004439 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.26403797 -0.00004035 0.00002287 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.28455479 0.00074080 -0.00079754 -0.00000059 VJTIM 1 Mu1.0005 In1.017 In1.008 0.29073014 0.00005192 -0.00003193 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.21953902 -0.00020256 -0.00020222 0.00000004 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.16500918 0.00034137 0.00027998 0.00000010 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.15883384 0.00012464 0.00010839 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.13831701 -0.00029280 -0.00021849 0.00000006 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.13214167 -0.00043849 -0.00030741 0.00000013 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.09780925 0.00006969 0.00004681 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 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Mu1.0009 In1.017 In1.010 -0.19137179 -0.00083527 -0.00069405 0.00000058 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.13684194 0.00160237 0.00109398 0.00000175 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.13066660 0.00027524 0.00018712 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.010 0.27371049 0.00010750 -0.00012388 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.010 0.28854883 -0.00019875 0.00024307 -0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.40702380 -0.00169028 -0.00179532 0.00000303 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.35249396 -0.00013785 -0.00030445 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.34631862 -0.00000085 0.00000930 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.32580179 0.00322949 0.00340433 0.00001099 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.31962645 0.00004214 -0.00000963 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.28529403 -0.00013135 -0.00014329 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.26817227 -0.00196417 -0.00198551 0.00000390 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.26509660 -0.00032661 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In1.012 -0.33934427 -0.00034209 -0.00030515 0.00000010 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.33626860 0.00015312 0.00012757 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.31265210 0.00056553 0.00057252 0.00000032 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.25812226 -0.00130181 -0.00129679 0.00000169 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.25194692 -0.00026958 -0.00028078 0.00000008 VJTIM 1 Mu1.0012 In1.017 In1.012 0.15243018 -0.00005711 0.00005333 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 0.16726852 -0.00044269 0.00038723 -0.00000017 VJTIM 1 Mu1.0014 In1.017 In1.012 0.19396068 -0.00007162 0.00007429 -0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.012 0.24849053 0.00019750 -0.00021254 -0.00000004 VJTIM 1 Mu1.0016 In1.017 In1.012 0.25025264 -0.00002086 0.00002470 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.012 0.25466587 0.00009203 -0.00011139 -0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.48722381 0.00031058 0.00033233 0.00000010 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.43269396 0.00015083 0.00013025 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.42651862 -0.00019100 -0.00020583 0.00000004 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.40600179 -0.00023892 -0.00017823 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.39982645 0.00029893 0.00032511 0.00000010 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.36549404 -0.00004020 -0.00005113 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.34837228 0.00013243 0.00015428 0.00000002 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.34529661 0.00031117 0.00030389 0.00000009 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.32168011 -0.00049416 -0.00051311 0.00000025 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.26715027 0.00027336 0.00031514 0.00000009 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.26097492 0.00048754 0.00048117 0.00000023 VJTIM 1 Mu1.0012 In1.017 In1.013 0.14340217 -0.00001413 0.00001126 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 0.15824051 -0.00033583 0.00028096 -0.00000009 VJTIM 1 Mu1.0014 In1.017 In1.013 0.18493268 -0.00024778 0.00024247 -0.00000006 VJTIM 1 Mu1.0015 In1.017 In1.013 0.23946252 0.00034935 -0.00036393 -0.00000013 VJTIM 1 Mu1.0016 In1.017 In1.013 0.24122463 0.00001686 -0.00001900 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.013 0.24563786 0.00005155 -0.00005484 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.50845386 -0.00010950 -0.00013840 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.45392402 0.00044290 0.00042614 0.00000019 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.44774868 0.00008569 0.00008884 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.42723185 -0.00012960 -0.00010679 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.42105651 -0.00020577 -0.00019256 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.38672409 -0.00010267 -0.00012738 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.36960233 -0.00021567 -0.00025178 0.00000005 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.36652667 -0.00023103 -0.00021389 0.00000005 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.34291017 -0.00014024 -0.00009109 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.28838032 -0.00034546 -0.00034043 0.00000012 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.28220498 -0.00025804 -0.00025975 0.00000007 VJTIM 1 Mu1.0012 In1.017 In1.014 0.12217212 -0.00002745 0.00002030 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.014 0.13701045 -0.00016857 0.00012795 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.014 0.16370262 -0.00012188 0.00010862 -0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.014 0.21823246 0.00007119 -0.00006985 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 0.21999457 -0.00001044 0.00000944 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 0.22440781 0.00006247 -0.00006362 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.52083963 0.00027256 0.00029749 0.00000008 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.46630979 -0.00009789 -0.00003033 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.46013444 -0.00009162 -0.00009892 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.43961762 -0.00065677 -0.00077559 0.00000051 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.43344228 0.00009155 0.00007099 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.39910986 0.00003133 0.00004128 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.38198810 0.00054536 0.00059812 0.00000033 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.37891243 0.00029331 0.00028045 0.00000008 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.35529593 0.00049143 0.00046661 0.00000023 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.30076609 -0.00118559 -0.00125583 0.00000149 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.29459075 0.00007111 0.00007590 0.00000001 VJTIM 1 Mu1.0012 In1.017 In1.015 0.10978635 0.00000545 -0.00000364 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 0.12462469 0.00005715 -0.00005247 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.015 0.15131685 0.00024974 -0.00021409 -0.00000005 VJTIM 1 Mu1.0015 In1.017 In1.015 0.20584670 -0.00011421 0.00012661 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.015 0.20760881 -0.00002026 0.00002038 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.015 0.21202204 -0.00001245 0.00001273 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 0.29016838 0.00045232 -0.00054899 -0.00000025 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.55787509 0.00014011 0.00009297 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.50334525 -0.00009645 -0.00006640 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.49716991 0.00000476 0.00002372 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.47665308 0.00002122 0.00002184 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.47047774 -0.00001142 0.00001324 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.43614533 0.00012522 0.00014909 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.41902357 0.00030999 0.00027593 0.00000009 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.41594790 -0.00000037 0.00001329 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.39233140 -0.00006479 -0.00004698 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.33780156 0.00000832 0.00000023 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.33162621 -0.00006049 -0.00003867 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 0.07275088 0.00002770 -0.00001332 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.016 0.08758922 0.00000627 -0.00000543 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.016 0.11428139 0.00001974 -0.00001197 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.016 0.16881123 -0.00005557 0.00004346 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.016 0.17057334 0.00000256 -0.00000309 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.016 0.17498657 0.00000531 0.00000031 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.016 0.25313292 -0.00000300 -0.00000074 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.05564497 -0.00060451 -0.00016934 0.00000010 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.00111513 0.00056866 0.00000326 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 0.00506021 0.00006035 -0.00000155 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 0.02557704 0.00018057 -0.00002197 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 0.03175238 -0.00012275 0.00001734 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 0.06608480 -0.00004344 0.00003828 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.08320655 0.00054714 -0.00023480 -0.00000013 VJTIM 1 Mu1.0008 In2.005 In2.004 0.08628222 -0.00017327 0.00006503 -0.00000001 VJTIM 1 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1 Mu1.0012 In2.009 In2.007 0.06540602 -0.00004094 0.00001116 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.007 0.08024436 0.00003493 -0.00001097 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.007 0.10693653 -0.00002065 0.00001251 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.007 0.16146637 0.00005448 -0.00004497 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.007 0.16322848 0.00016772 -0.00028363 -0.00000005 VJTIM 1 Mu1.0017 In2.009 In2.007 0.16764171 0.00006524 -0.00004826 0.00000000 VJTIM 1 Mu1.0018 In2.009 In2.007 0.24578805 -0.00005401 0.00006193 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.57702704 0.00005271 0.00002894 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.52249720 -0.00005746 -0.00002370 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.51632185 -0.00010531 -0.00004786 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.49580503 -0.00011511 -0.00000613 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.48962969 0.00000067 -0.00000271 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.45529727 -0.00020888 0.00001635 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.43817551 0.00006867 0.00006381 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.43509984 0.00006536 0.00000914 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.41148334 -0.00001370 -0.00000173 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.35695350 -0.00003999 0.00002669 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.35077816 0.00007096 0.00005145 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 0.05359894 -0.00011033 0.00003357 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.008 0.06843727 0.00000360 0.00000284 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.008 0.09512944 -0.00002024 0.00001129 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.008 0.14965929 0.00007240 -0.00005627 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 0.15142140 0.00020546 -0.00033829 -0.00000007 VJTIM 1 Mu1.0017 In2.009 In2.008 0.15583463 0.00008684 -0.00006252 -0.00000001 VJTIM 1 Mu1.0018 In2.009 In2.008 0.23398097 -0.00004006 0.00004765 0.00000000 VJTIM 2 Mu2.0009 In2.002 In1.003 4.21651620 0.14903902 -0.03549776 -0.00529055 VJTIM 2 Mu2.0001 In2.004 In1.009 0.10018300 0.00098477 -0.00051770 -0.00000051 VJTIM 2 Mu2.0002 In2.004 In1.009 0.12687517 -0.00031788 0.00018170 -0.00000006 VJTIM 2 Mu2.0003 In2.004 In1.009 0.18140501 0.00007215 -0.00005905 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.009 0.18758036 0.00012132 -0.00005627 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.009 0.19800546 0.00055807 -0.00055587 -0.00000031 VJTIM 2 Mu2.0006 In2.004 In1.009 0.22469763 0.00077479 -0.00085528 -0.00000066 VJTIM 2 Mu2.0007 In2.004 In1.009 0.26572670 -0.00013577 0.00014027 -0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.009 0.27922747 -0.00091356 0.00108600 -0.00000099 VJTIM 2 Mu2.0009 In2.004 In1.009 0.28540281 -0.00129926 0.00157549 -0.00000205 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.03719346 0.00027207 0.00005715 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.01050129 0.00001193 0.00000188 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 0.04402855 0.00007556 -0.00002468 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 0.05020389 0.00039708 -0.00010405 -0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.010 0.06062900 0.00065543 -0.00021554 -0.00000014 VJTIM 2 Mu2.0006 In2.004 In1.010 0.08732116 -0.00115530 0.00053096 -0.00000061 VJTIM 2 Mu2.0007 In2.004 In1.010 0.12835024 0.00010589 -0.00006822 -0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.010 0.14185101 0.00224105 -0.00161126 -0.00000361 VJTIM 2 Mu2.0009 In2.004 In1.010 0.14802635 0.00099022 -0.00069971 -0.00000069 VJTIM 2 Mu2.0010 In2.004 In1.010 0.22617269 0.00174308 -0.00181857 -0.00000317 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.08730178 0.00092567 0.00042248 0.00000039 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.06060961 -0.00057020 -0.00019658 0.00000011 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.00607977 0.00060387 0.00002056 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.011 0.00009558 0.00008304 -0.00000004 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 0.01052068 0.00089241 -0.00005805 -0.00000005 VJTIM 2 Mu2.0006 In2.004 In1.011 0.03721285 0.00108677 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In1.012 0.02674604 -0.00101308 0.00016096 -0.00000016 VJTIM 2 Mu2.0010 In2.004 In1.012 0.10489238 -0.00069385 0.00042000 -0.00000029 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.16750178 0.00033438 0.00025549 0.00000009 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.14080961 -0.00021480 -0.00016220 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.08627977 0.00043267 0.00020090 0.00000009 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.08010443 0.00025096 0.00011274 0.00000003 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.06967933 0.00026055 0.00010529 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.04298716 -0.00066131 -0.00016271 0.00000011 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.00195809 -0.00025740 -0.00000315 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.013 0.01154269 0.00124208 -0.00008271 -0.00000010 VJTIM 2 Mu2.0009 In2.004 In1.013 0.01771803 0.00059747 -0.00006018 -0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.013 0.09586437 0.00029967 -0.00016217 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.18873184 0.00014850 0.00012793 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.16203967 0.00001318 0.00000883 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.10750983 0.00007285 0.00002804 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.10133448 0.00008429 0.00004461 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.09090938 -0.00050928 -0.00026277 0.00000013 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.06421721 0.00017307 0.00006004 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.02318814 -0.00012625 -0.00001846 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.00968737 -0.00036521 -0.00001792 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.00351203 -0.00046598 -0.00000826 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 0.07463431 -0.00049006 0.00022585 -0.00000011 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.20111761 0.00000662 0.00000842 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.17442544 -0.00012747 -0.00011705 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.11989559 -0.00002122 -0.00000332 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.11372025 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Mu2.0007 In2.004 In1.016 -0.07260937 0.00053075 0.00022406 0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.05910860 -0.00076153 -0.00025874 0.00000020 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.05293326 0.00017298 0.00006450 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 0.02521308 0.00103247 -0.00015859 -0.00000016 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.26315215 0.00016650 0.00015772 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.23645998 -0.00009150 -0.00009783 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.18193014 0.00004833 0.00005251 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.17575479 0.00006133 0.00003307 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.16532969 -0.00030113 -0.00029022 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.13863752 -0.00189503 -0.00140069 0.00000265 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.09760845 -0.00015149 -0.00009673 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.08410768 0.00158502 0.00074599 0.00000118 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.07793234 0.00028664 0.00009657 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.017 0.00021401 -0.00261330 0.00000341 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.01481670 0.00011197 0.00000967 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 0.01187547 0.00030296 -0.00001901 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.009 0.06640531 -0.00030290 0.00009982 -0.00000003 VJTIM 2 Mu2.0004 In2.005 In1.009 0.07258065 -0.00004857 0.00001970 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.009 0.08300575 0.00008327 -0.00006894 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.009 0.10969792 0.00194950 -0.00119681 -0.00000233 VJTIM 2 Mu2.0007 In2.005 In1.009 0.15072699 -0.00030395 0.00021755 -0.00000007 VJTIM 2 Mu2.0008 In2.005 In1.009 0.16422776 -0.00214651 0.00174217 -0.00000374 VJTIM 2 Mu2.0009 In2.005 In1.009 0.17040311 -0.00181073 0.00155289 -0.00000281 VJTIM 2 Mu2.0010 In2.005 In1.009 0.24854945 0.00051822 -0.00060355 -0.00000031 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.15219317 0.00024636 0.00017467 0.00000004 VJTIM 2 Mu2.0002 In2.005 In1.010 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Mu2.0005 In2.005 In1.011 -0.10447903 0.00082516 0.00052821 0.00000044 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.07778686 0.00125203 0.00054125 0.00000068 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.03675779 -0.00071244 -0.00015983 0.00000011 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.02325701 0.00118714 0.00017483 0.00000021 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.01708167 -0.00093424 -0.00009581 0.00000009 VJTIM 2 Mu2.0010 In2.005 In1.011 0.06106467 0.00186202 -0.00068777 -0.00000128 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.27347348 -0.00012676 -0.00002993 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.24678131 0.00098151 0.00092905 0.00000091 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.19225147 -0.00111971 -0.00092726 0.00000104 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.18607613 -0.00012414 -0.00010687 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.17565102 0.00078263 0.00076635 0.00000060 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.14895885 -0.00055424 -0.00045221 0.00000025 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.10792978 -0.00154908 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In1.013 -0.01913533 0.00019634 0.00002215 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.30373154 -0.00015771 -0.00014577 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.27703937 0.00014013 0.00014686 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.22250953 -0.00001218 -0.00002996 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.21633419 0.00015163 0.00014706 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.20590909 -0.00026620 -0.00025682 0.00000007 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.17921692 -0.00027897 -0.00023829 0.00000007 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.13818785 -0.00020770 -0.00015257 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.12468708 0.00013214 0.00008437 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.11851173 -0.00026679 -0.00012954 0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.04036539 -0.00031963 -0.00008327 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.31611731 -0.00014317 -0.00016150 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.28942514 -0.00011246 -0.00010700 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.23489530 -0.00005201 -0.00004438 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.22871996 -0.00018857 -0.00017454 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.21829485 0.00017961 0.00018537 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.19160269 -0.00051186 -0.00051095 0.00000026 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.15057361 -0.00015173 -0.00006552 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.13707284 -0.00026853 -0.00021504 0.00000006 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.13089750 0.00002812 -0.00003407 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.05275116 -0.00153861 -0.00046813 0.00000072 VJTIM 2 Mu2.0011 In2.005 In1.015 0.29060136 -0.00020954 0.00023457 -0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.35315278 -0.00020550 -0.00027322 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.32646061 -0.00035896 -0.00037996 0.00000014 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.27193077 0.00040579 0.00041200 0.00000017 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.26575542 0.00012259 0.00012813 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.25533032 -0.00027016 -0.00036108 0.00000010 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.22863815 0.00081112 0.00084134 0.00000068 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.18760908 0.00087334 0.00074636 0.00000065 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.17410831 -0.00065810 -0.00054566 0.00000036 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.16793297 0.00024898 0.00023221 0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.08978662 0.00096174 0.00049104 0.00000047 VJTIM 2 Mu2.0011 In2.005 In1.016 0.25356589 0.00023436 -0.00028985 -0.00000007 VJTIM 2 Mu2.0012 In2.005 In1.016 0.28025806 -0.00024853 0.00028036 -0.00000007 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.37815185 -0.00003577 -0.00001358 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.35145968 -0.00009934 -0.00005938 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.29692984 0.00011601 0.00006656 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.29075450 -0.00002121 -0.00002657 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.28032940 -0.00030684 -0.00033417 0.00000010 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.25363723 -0.00156351 -0.00167293 0.00000262 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.21260816 -0.00037657 -0.00029608 0.00000011 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.19910739 0.00131088 0.00116322 0.00000152 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.19293204 0.00014787 0.00011448 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.11478570 -0.00243918 -0.00153780 0.00000375 VJTIM 2 Mu2.0011 In2.005 In1.017 0.22856681 0.00006686 -0.00005652 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 0.25525898 0.00027756 -0.00028660 -0.00000008 VJTIM 2 Mu2.0013 In2.005 In1.017 0.29400463 0.00015214 -0.00019165 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.10887840 0.00005396 0.00002939 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.08218624 0.00018500 0.00009302 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.02765639 -0.00015811 -0.00001479 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.02148105 -0.00011632 -0.00001355 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.01105595 -0.00087512 -0.00005979 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.009 0.01563622 0.00060875 -0.00005901 -0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.009 0.05666529 0.00045481 -0.00015964 -0.00000007 VJTIM 2 Mu2.0008 In2.006 In1.009 0.07016606 -0.00050891 0.00020996 -0.00000011 VJTIM 2 Mu2.0009 In2.006 In1.009 0.07634141 0.00012204 -0.00006037 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.009 0.15448775 0.00021980 -0.00018145 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.24625487 0.00013096 0.00012623 0.00000002 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.21956270 -0.00033689 -0.00028664 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.16503286 0.00066491 0.00048310 0.00000032 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.15885751 0.00030327 0.00020264 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.14843241 -0.00095463 -0.00075358 0.00000072 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.12174024 0.00024611 0.00018528 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.08071117 0.00070133 0.00030644 0.00000021 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.06721040 0.00015357 0.00005442 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.06103506 0.00063028 0.00022397 0.00000014 VJTIM 2 Mu2.0010 In2.006 In1.010 0.01711129 0.00038170 -0.00003818 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.29636318 0.00129724 0.00133976 0.00000174 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.26967101 -0.00072186 -0.00075316 0.00000054 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.21514117 -0.00083713 -0.00074756 0.00000063 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.20896583 -0.00045744 -0.00041670 0.00000019 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.19854073 -0.00013369 -0.00009749 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.17184856 0.00046590 0.00037837 0.00000018 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.13081949 -0.00066235 -0.00047611 0.00000032 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.11731872 0.00029466 0.00020913 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.11114337 -0.00007467 -0.00004746 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.03299703 0.00058661 0.00011584 0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.36753518 0.00350010 0.00376951 0.00001319 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.34084301 -0.00141992 -0.00145273 0.00000206 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.28631317 0.00118809 0.00112009 0.00000133 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.28013783 -0.00054297 -0.00062291 0.00000034 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.26971272 0.00024021 0.00028510 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.24302056 -0.00011096 -0.00012482 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.20199148 -0.00029005 -0.00027683 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.18849071 -0.00011345 -0.00011021 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.18231537 -0.00030071 -0.00027490 0.00000008 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.10416903 -0.00017349 -0.00009928 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.012 0.23918349 0.00001537 0.00001245 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 0.26587565 -0.00003028 0.00002582 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.37656319 0.00154348 0.00165132 0.00000255 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.34987102 0.00022473 0.00023620 0.00000005 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.29534118 -0.00114812 -0.00105514 0.00000121 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.28916583 -0.00105128 -0.00101759 0.00000107 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.27874073 -0.00021856 -0.00023739 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.25204856 -0.00005399 -0.00005079 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.21101949 -0.00003719 -0.00001715 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.19751872 0.00023462 0.00022547 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.19134338 0.00025230 0.00023323 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.11319704 0.00006125 0.00003614 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.013 0.23015548 0.00001673 -0.00002607 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 0.25684765 0.00003852 -0.00003235 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 0.29559329 0.00007855 -0.00009341 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.39779324 0.00114736 0.00127403 0.00000146 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.37110108 0.00025703 0.00028041 0.00000007 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.31657123 -0.00038684 -0.00037261 0.00000014 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.31039589 -0.00039979 -0.00039911 0.00000016 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.29997079 0.00029804 0.00035476 0.00000011 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.27327862 -0.00016387 -0.00018075 0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.23224955 0.00000794 0.00002509 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.21874878 0.00008864 0.00007924 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.21257343 -0.00031928 -0.00029259 0.00000009 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.13442709 -0.00011541 -0.00008681 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.014 0.20892542 -0.00015469 0.00017401 -0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.014 0.23561759 -0.00001144 0.00000356 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 0.27436324 0.00015746 -0.00020981 -0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.014 0.29014743 0.00000952 -0.00001017 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.014 0.29632278 0.00007882 -0.00009515 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.41017901 -0.00008384 -0.00008396 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.38348684 0.00002850 0.00003133 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.32895700 -0.00015886 -0.00012521 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.32278166 -0.00005201 -0.00007121 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.31235656 -0.00024473 -0.00026963 0.00000007 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.28566439 -0.00011784 -0.00013749 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24463531 0.00024159 0.00024802 0.00000006 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23113454 -0.00005774 -0.00007953 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.22495920 0.00017804 0.00016014 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.14681286 -0.00045640 -0.00033481 0.00000015 VJTIM 2 Mu2.0011 In2.006 In1.015 0.19653965 0.00015577 -0.00014088 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.015 0.22323182 -0.00007580 0.00008969 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.015 0.26197747 -0.00029217 0.00036928 -0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.015 0.27776167 -0.00003035 0.00003693 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.015 0.28393701 -0.00009489 0.00010347 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.44721448 -0.00023511 -0.00027555 0.00000006 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.42052231 -0.00029884 -0.00031996 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.36599247 0.00034301 0.00034370 0.00000012 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.35981712 0.00001447 0.00001941 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.34939202 0.00008222 0.00006441 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.32269985 0.00021273 0.00024333 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.28167078 -0.00014294 -0.00014950 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26817001 -0.00020488 -0.00019744 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.26199467 0.00000986 0.00000640 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.18384832 0.00030385 0.00026478 0.00000008 VJTIM 2 Mu2.0011 In2.006 In1.016 0.15950419 0.00007124 -0.00006104 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.016 0.18619636 0.00003021 -0.00003190 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 0.22494201 -0.00029291 0.00030085 -0.00000009 VJTIM 2 Mu2.0014 In2.006 In1.016 0.24072620 -0.00001981 0.00002598 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.016 0.24690154 -0.00001923 0.00002175 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.47221355 0.00063439 0.00066772 0.00000042 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.44552139 0.00052509 0.00058175 0.00000031 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.39099154 -0.00075425 -0.00073959 0.00000056 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.38481620 -0.00011279 -0.00010127 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.37439110 -0.00033997 -0.00036895 0.00000013 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.34769893 -0.00044217 -0.00050238 0.00000022 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.30666986 0.00066333 0.00074582 0.00000049 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.29316909 0.00044541 0.00042958 0.00000019 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.28699374 0.00010871 0.00014054 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.20884740 -0.00075730 -0.00071150 0.00000054 VJTIM 2 Mu2.0011 In2.006 In1.017 0.13450511 -0.00003538 0.00002390 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 0.16119728 -0.00012597 0.00011661 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.017 0.19994293 -0.00006594 0.00006078 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.017 0.21572712 0.00005220 -0.00006654 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 0.22190247 -0.00000970 0.00001145 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.017 0.29776539 0.00004172 -0.00005085 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.008 0.23790079 0.00010391 -0.00009107 -0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.008 0.26459296 -0.00017815 0.00017986 -0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.18497101 -0.00003055 -0.00001968 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.15827884 0.00025260 0.00022299 0.00000006 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.10374900 -0.00013524 -0.00007847 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.09757366 -0.00012635 -0.00007499 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.08714856 -0.00042148 -0.00022156 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.06045639 0.00086390 0.00030680 0.00000027 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.01942732 0.00043409 0.00004971 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.00592654 -0.00085246 -0.00002926 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.009 0.00024880 -0.00050885 0.00000069 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 0.07839514 0.00093072 -0.00041699 -0.00000039 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.32234747 -0.00004658 -0.00005806 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.29565531 -0.00020131 -0.00018975 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.24112546 0.00029955 0.00028953 0.00000009 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.23495012 0.00025247 0.00021279 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.22452502 -0.00043467 -0.00043008 0.00000019 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.19783285 0.00036556 0.00040143 0.00000015 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.15680378 0.00057805 0.00043768 0.00000025 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.14330301 0.00063870 0.00046962 0.00000030 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.13712766 0.00052192 0.00040575 0.00000021 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.05898132 0.00122098 0.00040106 0.00000049 VJTIM 2 Mu2.0011 In2.007 In1.010 0.28437119 0.00018653 -0.00024351 -0.00000005 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.37245579 0.00007587 0.00006301 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.34576362 -0.00038328 -0.00039750 0.00000015 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.29123378 -0.00030350 -0.00024148 0.00000007 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.28505844 -0.00014384 -0.00011835 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.27463333 -0.00025079 -0.00016801 0.00000004 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.24794117 0.00135925 0.00133035 0.00000181 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.20691209 -0.00022981 -0.00019404 0.00000004 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.19341132 0.00113999 0.00099543 0.00000113 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.18723598 -0.00029073 -0.00026470 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.10908964 0.00194301 0.00114472 0.00000222 VJTIM 2 Mu2.0011 In2.007 In1.011 0.23426287 -0.00020050 0.00019177 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.011 0.26095504 0.00048685 -0.00054306 -0.00000026 VJTIM 2 Mu2.0013 In2.007 In1.011 0.29970069 -0.00019830 0.00023363 -0.00000005 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.44362779 -0.00075350 -0.00077173 0.00000058 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.41693562 0.00024219 0.00024485 0.00000006 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.36240578 -0.00018452 -0.00018925 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.35623043 -0.00003967 -0.00001340 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.34580533 -0.00023899 -0.00012674 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.31911316 -0.00003091 -0.00010784 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.27808409 -0.00003020 0.00000714 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.26458332 -0.00053761 -0.00052968 0.00000028 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.25840798 -0.00033285 -0.00038199 0.00000013 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.18026164 -0.00063413 -0.00053448 0.00000034 VJTIM 2 Mu2.0011 In2.007 In1.012 0.16309088 -0.00032471 0.00025799 -0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.012 0.18978305 0.00016449 -0.00013865 -0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.012 0.22852869 0.00037734 -0.00039647 -0.00000015 VJTIM 2 Mu2.0014 In2.007 In1.012 0.24431289 -0.00019165 0.00020041 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.012 0.25048823 0.00003760 -0.00003669 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.45265580 -0.00049370 -0.00050360 0.00000025 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.42596363 0.00000144 0.00000250 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.37143379 0.00056981 0.00055073 0.00000031 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.36525844 0.00020092 0.00021088 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.35483334 -0.00014670 -0.00012095 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.32814117 -0.00017444 -0.00015642 0.00000003 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.28711210 0.00017421 0.00018294 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.27361133 0.00055147 0.00056842 0.00000031 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.26743599 0.00049987 0.00050094 0.00000025 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.18928964 0.00018274 0.00015081 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 0.15406287 -0.00005765 0.00004003 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.013 0.18075504 -0.00013177 0.00011583 -0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.013 0.21950069 0.00027967 -0.00027745 -0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.013 0.23528488 0.00007363 -0.00008058 -0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.013 0.24146022 0.00008937 -0.00009200 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.47388585 -0.00009773 -0.00007089 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.44719368 0.00046232 0.00046272 0.00000021 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.39266384 -0.00015462 -0.00015814 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.38648850 -0.00016640 -0.00012901 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.37606340 0.00003821 0.00006505 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.34937123 -0.00033541 -0.00033172 0.00000011 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.30834216 -0.00000795 0.00000385 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.29484139 0.00014560 0.00014593 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.28866604 -0.00041233 -0.00044353 0.00000018 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.21051970 -0.00030130 -0.00033581 0.00000010 VJTIM 2 Mu2.0011 In2.007 In1.014 0.13283281 -0.00029030 0.00021118 -0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.014 0.15952498 -0.00026566 0.00021377 -0.00000006 VJTIM 2 Mu2.0013 In2.007 In1.014 0.19827063 0.00017502 -0.00019238 -0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.014 0.21405482 -0.00004426 0.00002701 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.014 0.22023017 0.00003676 -0.00003483 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.014 0.29609309 -0.00035067 0.00043142 -0.00000015 VJTIM 2 Mu2.0017 In2.007 In1.014 0.29837651 -0.00009297 0.00010774 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.48627162 0.00003375 0.00004253 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.45957945 -0.00009206 -0.00009162 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.40504961 0.00008424 0.00007263 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.39887427 0.00013486 0.00008673 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.38844916 -0.00026475 -0.00030345 0.00000008 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.36175699 -0.00056972 -0.00069783 0.00000040 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.32072792 0.00021161 0.00020130 0.00000004 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.30722715 -0.00017416 -0.00019835 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.30105181 0.00027999 0.00028152 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.22290547 -0.00154934 -0.00142111 0.00000220 VJTIM 2 Mu2.0011 In2.007 In1.015 0.12044705 0.00012262 -0.00007739 -0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.015 0.14713921 0.00004418 -0.00002893 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 0.18588486 -0.00027109 0.00026077 -0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.015 0.20166906 0.00007887 -0.00004088 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.015 0.20784440 0.00002743 -0.00001877 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.015 0.28370732 0.00060009 -0.00071880 -0.00000043 VJTIM 2 Mu2.0017 In2.007 In1.015 0.28599074 -0.00038396 0.00046176 -0.00000018 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.52330709 -0.00011300 -0.00008703 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.49661492 -0.00011741 -0.00012797 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.44208507 0.00004803 0.00002924 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.43590973 0.00008530 0.00006027 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.42548463 0.00059068 0.00057473 0.00000034 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.39879246 0.00054964 0.00062923 0.00000035 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.35776339 -0.00027105 -0.00030150 0.00000008 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.34426262 -0.00050566 -0.00054159 0.00000027 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.33808728 -0.00016346 -0.00014746 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.25994093 0.00103052 0.00105387 0.00000109 VJTIM 2 Mu2.0011 In2.007 In1.016 0.08341158 0.00015897 -0.00007767 -0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.016 0.11010375 0.00017400 -0.00010701 -0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.016 0.14884940 -0.00016781 0.00012987 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.016 0.16463359 -0.00013820 0.00010625 -0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.016 0.17080893 -0.00002282 0.00001920 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.016 0.24667185 -0.00003693 0.00004019 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.016 0.24895528 0.00025755 -0.00028598 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.54830616 0.00019760 0.00019489 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.52161399 0.00034717 0.00033426 0.00000012 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.46708415 -0.00014027 -0.00010551 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.46090881 0.00002505 0.00002800 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.45048371 -0.00070122 -0.00076763 0.00000054 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.42379154 -0.00152395 -0.00167778 0.00000256 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.38276247 0.00053925 0.00055876 0.00000030 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.36926169 0.00126732 0.00134226 0.00000170 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.36308635 0.00021279 0.00022770 0.00000005 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.28494001 -0.00250289 -0.00263137 0.00000659 VJTIM 2 Mu2.0011 In2.007 In1.017 0.05841250 -0.00022001 0.00007295 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.017 0.08510467 -0.00043312 0.00021331 -0.00000009 VJTIM 2 Mu2.0013 In2.007 In1.017 0.12385032 0.00012096 -0.00007778 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.017 0.13963451 0.00033206 -0.00023059 -0.00000008 VJTIM 2 Mu2.0015 In2.007 In1.017 0.14580986 0.00001366 -0.00000634 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.017 0.22167278 0.00005629 -0.00006815 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.017 0.22395620 -0.00063669 0.00067165 -0.00000043 VJTIM 2 Mu2.0001 In2.008 In1.008 0.22609371 0.00000953 -0.00000540 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.25278588 -0.00000476 0.00000565 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.19677809 -0.00001199 -0.00001139 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.17008593 0.00014010 0.00012767 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.11555608 -0.00007021 -0.00004985 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.10938074 -0.00008192 -0.00005478 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.09895564 -0.00005311 -0.00003449 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.07226347 0.00128166 0.00053444 0.00000068 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.03123440 0.00013527 0.00002454 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.01773363 -0.00134310 -0.00013658 0.00000018 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.01155828 -0.00121288 -0.00007953 0.00000010 VJTIM 2 Mu2.0010 In2.008 In1.009 0.06658806 0.00137842 -0.00052785 -0.00000073 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.33415456 0.00001795 0.00000575 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.30746239 -0.00000398 -0.00000374 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.25293255 0.00015088 0.00016205 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.24675720 0.00013669 0.00012625 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.23633210 0.00000519 0.00001560 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.20963993 0.00036742 0.00044360 0.00000016 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.16861086 0.00019796 0.00016098 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.15511009 0.00109690 0.00085066 0.00000093 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.14893475 0.00048428 0.00040889 0.00000020 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.07078840 0.00186696 0.00072804 0.00000136 VJTIM 2 Mu2.0011 In2.008 In1.010 0.27256411 0.00007412 -0.00007577 -0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.010 0.29925628 -0.00015740 0.00017797 -0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.38426287 -0.00009072 -0.00009438 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.35757071 0.00020212 0.00024517 0.00000005 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.30304086 0.00002968 0.00008945 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.29686552 -0.00014062 -0.00011887 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.28644042 -0.00014616 -0.00000516 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.25974825 0.00198718 0.00198992 0.00000395 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.21871918 0.00021253 0.00024181 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.20521841 0.00183404 0.00164307 0.00000301 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.19904306 -0.00055203 -0.00052641 0.00000029 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.12089672 0.00291979 0.00187813 0.00000548 VJTIM 2 Mu2.0011 In2.008 In1.011 0.22245579 -0.00005546 0.00005979 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 0.24914796 0.00035477 -0.00037224 -0.00000013 VJTIM 2 Mu2.0013 In2.008 In1.011 0.28789361 0.00004208 -0.00005480 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.45543487 -0.00040446 -0.00044636 0.00000018 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.42874270 0.00024257 0.00026405 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.37421286 -0.00027156 -0.00029251 0.00000008 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.36803752 -0.00019801 -0.00017250 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.35761241 -0.00044918 -0.00030498 0.00000014 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.33092025 -0.00003176 -0.00014316 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.28989117 -0.00003832 -0.00001759 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.27639040 -0.00083210 -0.00083276 0.00000069 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.27021506 -0.00048958 -0.00057265 0.00000028 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.19206872 -0.00095610 -0.00083984 0.00000080 VJTIM 2 Mu2.0011 In2.008 In1.012 0.15128379 0.00000496 0.00001330 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 0.17797596 0.00002003 -0.00002576 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 0.21672161 0.00007061 -0.00007741 -0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.012 0.23250581 -0.00005709 0.00006521 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.012 0.23868115 -0.00002464 0.00001612 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.46446288 -0.00017569 -0.00019683 0.00000003 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.43777071 0.00001236 0.00000631 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.38324087 0.00014841 0.00017285 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.37706553 0.00009383 0.00011625 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.36664042 -0.00006428 -0.00001207 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.33994825 -0.00031996 -0.00030653 0.00000010 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.29891918 0.00004270 0.00005484 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.28541841 0.00090014 0.00094721 0.00000085 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.27924307 0.00069941 0.00070789 0.00000050 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.20109673 0.00028636 0.00024637 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.013 0.14225579 0.00004304 -0.00002384 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.013 0.16894795 -0.00008819 0.00007291 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 0.20769360 0.00000167 -0.00000470 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.013 0.22347780 -0.00000295 -0.00000470 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 0.22965314 -0.00000394 -0.00000099 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.48569294 -0.00016081 -0.00016956 0.00000003 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.45900077 0.00008852 0.00007923 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.40447092 -0.00000716 -0.00001086 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.39829558 -0.00014468 -0.00011874 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.38787048 -0.00020788 -0.00022751 0.00000005 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.36117831 -0.00045727 -0.00043994 0.00000020 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.32014924 -0.00012195 -0.00013832 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.30664847 0.00013522 0.00015651 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.30047312 -0.00045698 -0.00048786 0.00000022 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.22232678 -0.00045569 -0.00053002 0.00000024 VJTIM 2 Mu2.0011 In2.008 In1.014 0.12102573 -0.00007378 0.00005704 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.014 0.14771790 -0.00026711 0.00020015 -0.00000005 VJTIM 2 Mu2.0013 In2.008 In1.014 0.18646355 0.00011813 -0.00011544 -0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.014 0.20224774 -0.00012702 0.00009466 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 0.20842308 -0.00003924 0.00003649 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.014 0.28428600 -0.00038410 0.00047068 -0.00000018 VJTIM 2 Mu2.0017 In2.008 In1.014 0.28656943 0.00001486 -0.00001653 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.49807870 0.00005271 0.00004798 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.47138653 -0.00011287 -0.00012481 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.41685669 0.00002245 0.00001089 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.41068135 0.00011529 0.00009015 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.40025625 -0.00020297 -0.00023904 0.00000005 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.37356408 -0.00085344 -0.00105887 0.00000090 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.33253501 -0.00004210 -0.00006707 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.31903423 -0.00026041 -0.00029376 0.00000008 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.31285889 0.00031066 0.00029283 0.00000009 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.23471255 -0.00232446 -0.00218850 0.00000509 VJTIM 2 Mu2.0011 In2.008 In1.015 0.10863996 0.00005030 -0.00003052 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.015 0.13533213 0.00009266 -0.00006554 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.015 0.17407778 0.00001695 -0.00001179 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.015 0.18986197 0.00009367 -0.00006071 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.19603732 0.00007334 -0.00006089 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.015 0.27190024 0.00079131 -0.00093116 -0.00000074 VJTIM 2 Mu2.0017 In2.008 In1.015 0.27418366 -0.00044105 0.00047621 -0.00000021 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.53511417 0.00008923 0.00009027 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.50842200 -0.00000823 0.00000900 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.45389216 -0.00001374 -0.00003109 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.44771681 0.00007712 0.00006786 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.43729171 0.00077912 0.00073358 0.00000057 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.41059954 0.00084875 0.00098027 0.00000083 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.36957047 0.00004042 0.00004791 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.35606970 -0.00075741 -0.00083409 0.00000063 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.34989436 -0.00021559 -0.00016389 0.00000004 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.27174802 0.00153236 0.00160003 0.00000245 VJTIM 2 Mu2.0011 In2.008 In1.016 0.07160450 0.00019215 -0.00007588 -0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.016 0.09829667 0.00009998 -0.00005566 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.016 0.13704231 -0.00002215 0.00002095 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.016 0.15282651 -0.00008138 0.00005647 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.016 0.15900185 -0.00005163 0.00003727 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.016 0.23486477 -0.00003350 0.00003408 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.016 0.23714819 0.00021990 -0.00021969 -0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.56011324 -0.00004379 -0.00006488 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.53342108 -0.00013234 -0.00016959 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.47889123 0.00017814 0.00020139 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.47271589 0.00001086 0.00000794 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.46229079 -0.00087978 -0.00098676 0.00000087 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.43559862 -0.00231396 -0.00254931 0.00000590 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.39456955 -0.00014429 -0.00020611 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.38106878 0.00187375 0.00202974 0.00000380 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.37489343 0.00031661 0.00029929 0.00000009 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.29674709 -0.00373267 -0.00399160 0.00001490 VJTIM 2 Mu2.0011 In2.008 In1.017 0.04660542 -0.00012001 0.00003320 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.017 0.07329759 -0.00032084 0.00013150 -0.00000004 VJTIM 2 Mu2.0013 In2.008 In1.017 0.11204324 -0.00002518 0.00001427 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.017 0.12782743 0.00021092 -0.00013026 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.017 0.13400278 0.00001721 -0.00000818 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 0.20986569 0.00002565 -0.00004092 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.017 0.21214912 -0.00054357 0.00051230 -0.00000028 VJTIM 2 Mu2.0001 In2.009 In1.008 0.18363413 -0.00018793 0.00013109 -0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.008 0.21032630 0.00049984 -0.00042729 -0.00000021 VJTIM 2 Mu2.0003 In2.009 In1.008 0.26485614 0.00005339 -0.00002899 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 0.27103149 0.00007058 -0.00005164 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.28145659 0.00005496 -0.00004922 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.23923767 -0.00012255 -0.00012210 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.21254550 -0.00022918 -0.00020744 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.15801566 0.00013594 0.00007391 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.15184032 0.00006518 0.00004241 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.14141522 0.00025951 0.00018697 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.11472305 0.00039606 0.00024441 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.07369397 -0.00035532 -0.00014999 0.00000005 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.06019320 -0.00043842 -0.00014301 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.05401786 -0.00060113 -0.00018808 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.009 0.02412848 0.00045111 -0.00006258 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.37661413 -0.00000514 -0.00001557 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.34992197 -0.00000726 -0.00004600 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.29539212 -0.00005619 -0.00000497 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.28921678 -0.00013331 -0.00010531 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.27879168 0.00032522 0.00031259 0.00000010 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.25209951 0.00013198 0.00017417 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.21107044 -0.00041613 -0.00031603 0.00000013 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.19756967 0.00037789 0.00033456 0.00000013 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.19139432 -0.00000114 0.00001351 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.11324798 0.00060428 0.00035509 0.00000021 VJTIM 2 Mu2.0011 In2.009 In1.010 0.23010453 -0.00013161 0.00019960 -0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.010 0.25679670 -0.00000008 0.00000775 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.010 0.29554235 0.00032571 -0.00046724 -0.00000015 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.42672245 -0.00028250 -0.00025657 0.00000007 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.40003028 0.00103725 0.00121817 0.00000126 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.34550044 0.00047532 0.00054201 0.00000026 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.33932510 0.00004021 -0.00000949 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.32889999 -0.00001630 0.00001582 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.30220783 0.00059452 0.00064301 0.00000038 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.26117875 0.00094430 0.00109280 0.00000103 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.24767798 0.00075762 0.00067683 0.00000051 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.24150264 -0.00016950 -0.00018847 0.00000003 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.16335630 0.00092738 0.00074936 0.00000069 VJTIM 2 Mu2.0011 In2.009 In1.011 0.17999621 0.00015142 -0.00011673 -0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.011 0.20668838 -0.00036492 0.00040817 -0.00000015 VJTIM 2 Mu2.0013 In2.009 In1.011 0.24543403 0.00045293 -0.00047848 -0.00000022 VJTIM 2 Mu2.0014 In2.009 In1.011 0.26121823 -0.00022270 0.00030541 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.011 0.26739357 -0.00004109 0.00001846 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.49789445 0.00123020 0.00118159 0.00000145 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.47120228 -0.00033573 -0.00032698 0.00000011 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.41667244 0.00011594 0.00010695 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.41049709 -0.00028125 -0.00031971 0.00000009 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.40007199 -0.00029101 -0.00026324 0.00000008 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.37337982 0.00003302 -0.00000410 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.33235075 0.00021482 0.00018529 0.00000004 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.31884998 -0.00031960 -0.00031232 0.00000010 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.31267464 -0.00011828 -0.00013957 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.23452830 -0.00032230 -0.00031324 0.00000010 VJTIM 2 Mu2.0011 In2.009 In1.012 0.10882422 -0.00005969 0.00000788 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 0.13551639 0.00003509 -0.00002214 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.17426203 -0.00030473 0.00027128 -0.00000008 VJTIM 2 Mu2.0014 In2.009 In1.012 0.19004623 0.00006644 -0.00009181 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.19622157 0.00002665 -0.00003885 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 0.27208449 0.00004447 -0.00004868 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 0.27436791 -0.00000427 -0.00004497 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.50692246 0.00084720 0.00080760 0.00000068 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.48023029 -0.00006838 -0.00009808 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.42570045 -0.00099559 -0.00087132 0.00000087 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.41952510 -0.00040770 -0.00037397 0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.40910000 0.00003050 0.00003412 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.38240783 -0.00009630 -0.00008572 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.34137876 -0.00014860 -0.00012134 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.32787799 0.00031334 0.00032390 0.00000010 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.32170265 0.00022977 0.00023043 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.24355630 0.00009879 0.00009322 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 0.09979621 -0.00015048 0.00007428 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 0.12648838 0.00004949 -0.00003713 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 0.16523403 -0.00042169 0.00035576 -0.00000015 VJTIM 2 Mu2.0014 In2.009 In1.013 0.18101822 0.00014821 -0.00007322 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.013 0.18719356 -0.00000470 0.00003660 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.013 0.26305648 -0.00004010 0.00004019 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 0.26533991 0.00005110 -0.00004215 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.52815251 -0.00002790 -0.00006736 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.50146034 -0.00074750 -0.00077256 0.00000058 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.44693050 0.00019841 0.00019481 0.00000004 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.44075516 -0.00000622 -0.00005308 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.43033006 -0.00018294 -0.00019921 0.00000004 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.40363789 -0.00016261 -0.00014994 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.36260882 -0.00046734 -0.00054602 0.00000026 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.34910805 -0.00003522 0.00001710 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.34293270 -0.00000588 -0.00001959 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.26478636 -0.00011909 -0.00017447 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.014 0.07856615 0.00015297 -0.00007471 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.014 0.10525832 0.00014622 -0.00008240 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.014 0.14400397 -0.00024231 0.00019669 -0.00000005 VJTIM 2 Mu2.0014 In2.009 In1.014 0.15978816 -0.00016383 0.00012737 -0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.014 0.16596351 -0.00004981 0.00003652 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.014 0.24182643 -0.00001353 0.00002670 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.014 0.24410985 0.00028306 -0.00031001 -0.00000009 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.54053828 0.00006974 0.00004148 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.51384611 0.00004310 0.00000491 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.45931627 -0.00010376 -0.00011416 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.45314093 -0.00005397 0.00001274 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.44271582 0.00003345 0.00000367 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.41602365 -0.00024424 -0.00031994 0.00000008 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.37499458 -0.00014879 -0.00026175 0.00000004 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.36149381 -0.00012040 -0.00011343 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.35531847 0.00002160 0.00000174 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.27717213 -0.00074414 -0.00073887 0.00000055 VJTIM 2 Mu2.0011 In2.009 In1.015 0.06618039 -0.00007145 0.00002294 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 0.09287255 0.00010013 -0.00006666 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.015 0.13161820 0.00005319 -0.00005065 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 0.14740240 0.00009686 -0.00008658 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.015 0.15357774 0.00007960 -0.00006183 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.015 0.22944066 0.00017173 -0.00018661 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.015 0.23172408 -0.00002316 -0.00007892 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.57757375 0.00017219 0.00020377 0.00000004 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.55088158 0.00030645 0.00035580 0.00000011 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.49635173 -0.00015757 -0.00017075 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.49017639 0.00004198 0.00003692 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.47975129 0.00023660 0.00023961 0.00000006 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.45305912 0.00024594 0.00028333 0.00000007 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.41203005 0.00040041 0.00049469 0.00000020 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.39852928 -0.00018048 -0.00023532 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.39235394 -0.00011600 -0.00006609 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.31420759 0.00047480 0.00052453 0.00000025 VJTIM 2 Mu2.0011 In2.009 In1.016 0.02914492 -0.00005146 0.00001331 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.016 0.05583709 -0.00014651 0.00005109 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.016 0.09458274 0.00019702 -0.00010623 -0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.016 0.11036693 0.00009875 -0.00006519 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.016 0.11654227 -0.00001519 0.00000239 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.016 0.19240519 0.00000679 -0.00000610 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 0.19468862 -0.00017356 0.00021590 -0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.60257282 -0.00052377 -0.00054096 0.00000028 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.57588065 -0.00087584 -0.00097293 0.00000085 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.52135081 0.00050122 0.00050877 0.00000026 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.51517547 -0.00000846 0.00000551 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.50475037 -0.00014216 -0.00022993 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.47805820 -0.00072851 -0.00078280 0.00000057 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.43702913 -0.00105668 -0.00130580 0.00000138 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.42352835 0.00046141 0.00058490 0.00000027 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.41735301 0.00017265 0.00009234 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.33920667 -0.00114569 -0.00128138 0.00000147 VJTIM 2 Mu2.0011 In2.009 In1.017 0.00414584 0.00021881 -0.00000547 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.017 0.03083801 0.00034995 -0.00007166 -0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.017 0.06958366 -0.00023230 0.00009292 -0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.017 0.08536785 -0.00025210 0.00013372 -0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.017 0.09154320 0.00000706 -0.00000010 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.017 0.16740612 -0.00004824 0.00003621 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.017 0.16968954 0.00041691 -0.00047140 -0.00000020 ATVX 1 Mu1.0001 Se1.024 0.00523764 0.00124592 -0.00004313 -0.00000005 ATVX 1 Mu1.0002 Se1.024 0.02080644 -0.00041224 0.00005532 -0.00000002 ATVX 1 Mu1.0003 Se1.024 0.04749861 -0.00102771 0.00031987 -0.00000033 ATVX 1 Mu1.0004 Se1.024 0.10202845 -0.00031828 0.00020179 -0.00000006 ATVX 1 Mu1.0005 Se1.024 0.10376737 -0.00001918 0.00001238 0.00000000 ATVX 1 Mu1.0006 Se1.024 0.10820379 0.00039411 -0.00026150 -0.00000010 ATVX 1 Mu1.0007 Se1.024 0.18635014 0.00022418 -0.00023558 -0.00000005 ATVX 1 Mu1.0008 Se1.024 0.20499686 -0.00034217 -0.00039865 0.00000014 ATVX 1 Mu1.0001 Se1.025 0.01561126 -0.00123329 0.00012313 -0.00000015 ATVX 1 Mu1.0002 Se1.025 0.03118005 -0.00002928 0.00000437 0.00000000 ATVX 1 Mu1.0003 Se1.025 0.05787222 0.00038084 -0.00014111 -0.00000005 ATVX 1 Mu1.0004 Se1.025 0.11240206 0.00028809 -0.00020337 -0.00000006 ATVX 1 Mu1.0005 Se1.025 0.11414099 0.00033862 -0.00022715 -0.00000008 ATVX 1 Mu1.0006 Se1.025 0.11857741 -0.00007883 0.00005779 0.00000000 ATVX 1 Mu1.0007 Se1.025 0.19672375 -0.00006627 0.00007685 -0.00000001 ATVX 1 Mu1.0008 Se1.025 0.21537048 0.00027926 -0.00025003 -0.00000007 ATVX 1 Mu1.0001 Se1.026 0.03226953 -0.00107946 0.00022193 -0.00000024 ATVX 1 Mu1.0002 Se1.026 0.04783833 0.00005632 -0.00002010 0.00000000 ATVX 1 Mu1.0003 Se1.026 0.07453049 0.00110928 -0.00052521 -0.00000058 ATVX 1 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-0.00019538 -0.00000003 AIVX 2 Mu2.0006 In1.017 Se2.023 0.23809387 0.00001356 -0.00001199 0.00000000 AIVX 2 Mu2.0001 In1.012 Se2.024 0.25789887 0.00050484 -0.00056820 -0.00000029 AIVX 2 Mu2.0002 In1.012 Se2.024 0.27273451 0.00055545 -0.00066740 -0.00000037 AIVX 2 Mu2.0003 In1.012 Se2.024 0.29942668 -0.00007341 0.00010276 -0.00000001 AIVX 2 Mu2.0001 In1.013 Se2.024 0.24887086 0.00018977 -0.00020841 -0.00000004 AIVX 2 Mu2.0002 In1.013 Se2.024 0.26370650 0.00005079 -0.00006184 0.00000000 AIVX 2 Mu2.0003 In1.013 Se2.024 0.29039867 -0.00026036 0.00030457 -0.00000008 AIVX 2 Mu2.0001 In1.014 Se2.024 0.22764080 -0.00009137 0.00011032 -0.00000001 AIVX 2 Mu2.0002 In1.014 Se2.024 0.24247644 -0.00018894 0.00021510 -0.00000004 AIVX 2 Mu2.0003 In1.014 Se2.024 0.26916861 -0.00023586 0.00025610 -0.00000006 AIVX 2 Mu2.0001 In1.015 Se2.024 0.21525504 0.00012164 -0.00015133 -0.00000002 AIVX 2 Mu2.0002 In1.015 Se2.024 0.23009068 0.00027602 -0.00031599 -0.00000009 AIVX 2 Mu2.0003 In1.015 Se2.024 0.25678285 0.00027281 -0.00030238 -0.00000008 AIVX 2 Mu2.0001 In1.016 Se2.024 0.17821957 -0.00019145 0.00016847 -0.00000003 AIVX 2 Mu2.0002 In1.016 Se2.024 0.19305521 -0.00015911 0.00016546 -0.00000003 AIVX 2 Mu2.0003 In1.016 Se2.024 0.21974738 0.00019146 -0.00020011 -0.00000004 AIVX 2 Mu2.0004 In1.016 Se2.024 0.27427722 -0.00012155 0.00015274 -0.00000002 AIVX 2 Mu2.0005 In1.016 Se2.024 0.27604203 0.00004622 -0.00005651 0.00000000 AIVX 2 Mu2.0006 In1.016 Se2.024 0.28045257 0.00011757 -0.00014046 -0.00000002 AIVX 2 Mu2.0001 In1.017 Se2.024 0.15322049 0.00015212 -0.00013669 -0.00000002 AIVX 2 Mu2.0002 In1.017 Se2.024 0.16805613 0.00004776 -0.00005216 0.00000000 AIVX 2 Mu2.0003 In1.017 Se2.024 0.19474830 -0.00022089 0.00020927 -0.00000005 AIVX 2 Mu2.0004 In1.017 Se2.024 0.24927815 0.00022383 -0.00026963 -0.00000006 AIVX 2 Mu2.0005 In1.017 Se2.024 0.25104295 -0.00008344 0.00009616 -0.00000001 AIVX 2 Mu2.0006 In1.017 Se2.024 0.25545349 -0.00004422 0.00005375 0.00000000 AIVX 2 Mu2.0001 In1.012 Se2.025 0.26807849 -0.00131500 0.00153547 -0.00000202 AIVX 2 Mu2.0002 In1.012 Se2.025 0.28291413 -0.00068123 0.00084075 -0.00000057 AIVX 2 Mu2.0001 In1.013 Se2.025 0.25905048 -0.00045913 0.00052492 -0.00000024 AIVX 2 Mu2.0002 In1.013 Se2.025 0.27388612 -0.00003892 0.00006000 0.00000000 AIVX 2 Mu2.0001 In1.014 Se2.025 0.23782043 -0.00010569 0.00011399 -0.00000001 AIVX 2 Mu2.0002 In1.014 Se2.025 0.25265607 0.00011817 -0.00013160 -0.00000002 AIVX 2 Mu2.0003 In1.014 Se2.025 0.27934823 0.00040281 -0.00046956 -0.00000019 AIVX 2 Mu2.0001 In1.015 Se2.025 0.22543466 -0.00005178 0.00003702 0.00000000 AIVX 2 Mu2.0002 In1.015 Se2.025 0.24027030 -0.00027451 0.00029665 -0.00000008 AIVX 2 Mu2.0003 In1.015 Se2.025 0.26696247 -0.00064305 0.00075834 -0.00000049 AIVX 2 Mu2.0001 In1.016 Se2.025 0.18839919 0.00065921 -0.00063532 -0.00000042 AIVX 2 Mu2.0002 In1.016 Se2.025 0.20323483 0.00030631 -0.00033423 -0.00000010 AIVX 2 Mu2.0003 In1.016 Se2.025 0.22992700 -0.00015367 0.00015893 -0.00000002 AIVX 2 Mu2.0004 In1.016 Se2.025 0.28445684 0.00002092 -0.00002611 0.00000000 AIVX 2 Mu2.0005 In1.016 Se2.025 0.28622165 -0.00021358 0.00025350 -0.00000005 AIVX 2 Mu2.0006 In1.016 Se2.025 0.29063219 -0.00015532 0.00019516 -0.00000003 AIVX 2 Mu2.0001 In1.017 Se2.025 0.16340012 -0.00012787 0.00011170 -0.00000001 AIVX 2 Mu2.0002 In1.017 Se2.025 0.17823576 -0.00004857 0.00004941 0.00000000 AIVX 2 Mu2.0003 In1.017 Se2.025 0.20492793 -0.00004714 0.00007625 0.00000000 AIVX 2 Mu2.0004 In1.017 Se2.025 0.25945777 0.00006244 -0.00008107 -0.00000001 AIVX 2 Mu2.0005 In1.017 Se2.025 0.26122257 0.00044604 -0.00051949 -0.00000023 AIVX 2 Mu2.0006 In1.017 Se2.025 0.26563311 -0.00000907 0.00001004 0.00000000 AIVX 2 Mu2.0001 In1.014 Se2.026 0.29143604 -0.00018545 0.00021631 -0.00000004 AIVX 2 Mu2.0001 In1.015 Se2.026 0.27905028 -0.00002787 0.00004126 0.00000000 AIVX 2 Mu2.0002 In1.015 Se2.026 0.29388592 -0.00027999 0.00035240 -0.00000010 AIVX 2 Mu2.0001 In1.016 Se2.026 0.24201481 0.00096770 -0.00107980 -0.00000104 AIVX 2 Mu2.0002 In1.016 Se2.026 0.25685045 0.00061549 -0.00073236 -0.00000045 AIVX 2 Mu2.0003 In1.016 Se2.026 0.28354262 -0.00005440 0.00006658 0.00000000 AIVX 2 Mu2.0001 In1.017 Se2.026 0.21701573 -0.00015559 0.00015777 -0.00000002 AIVX 2 Mu2.0002 In1.017 Se2.026 0.23185138 -0.00014060 0.00015362 -0.00000002 AIVX 2 Mu2.0003 In1.017 Se2.026 0.25854354 -0.00042235 0.00050226 -0.00000021 AIVX 2 Mu2.0001 In1.014 Se2.027 0.29536068 0.00007573 -0.00010334 -0.00000001 AIVX 2 Mu2.0001 In1.015 Se2.027 0.28297491 -0.00010687 0.00012773 -0.00000001 AIVX 2 Mu2.0002 In1.015 Se2.027 0.29781055 -0.00024855 0.00030295 -0.00000008 AIVX 2 Mu2.0001 In1.016 Se2.027 0.24593944 0.00047021 -0.00053102 -0.00000025 AIVX 2 Mu2.0002 In1.016 Se2.027 0.26077508 0.00012250 -0.00016048 -0.00000002 AIVX 2 Mu2.0003 In1.016 Se2.027 0.28746725 -0.00019504 0.00023602 -0.00000005 AIVX 2 Mu2.0001 In1.017 Se2.027 0.22094037 -0.00016322 0.00018320 -0.00000003 AIVX 2 Mu2.0002 In1.017 Se2.027 0.23577601 0.00001017 -0.00000394 0.00000000 AIVX 2 Mu2.0003 In1.017 Se2.027 0.26246818 0.00027684 -0.00031435 -0.00000009 AIVX 2 Mu2.0001 In1.016 Se2.028 0.28313916 -0.00098638 0.00114765 -0.00000113 AIVX 2 Mu2.0002 In1.016 Se2.028 0.29797480 -0.00030786 0.00033052 -0.00000010 AIVX 2 Mu2.0001 In1.017 Se2.028 0.25814009 0.00017321 -0.00019372 -0.00000003 AIVX 2 Mu2.0002 In1.017 Se2.028 0.27297573 -0.00000375 0.00002210 0.00000000 AIVX 2 Mu2.0003 In1.017 Se2.028 0.29966790 -0.00000420 0.00003858 0.00000000 AIVX 2 Mu2.0001 In1.017 Se2.029 0.29303630 0.00001903 -0.00002646 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.016 0.29182839 0.00009291 -0.00011960 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.017 0.26682931 -0.00035401 0.00044270 -0.00000016 VJAIP 1 Mu1.0002 Se1.024 In1.017 In1.017 0.29352148 -0.00022106 0.00027548 -0.00000006 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.017 0.27720293 -0.00002679 0.00005243 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In1.017 In1.017 0.29386120 0.00014936 -0.00021659 -0.00000003 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.007 0.28448353 0.00004778 -0.00005918 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.007 0.29485714 -0.00002476 0.00001995 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.008 0.27267644 0.00015328 -0.00020945 -0.00000003 VJAIP 1 Mu1.0002 Se1.024 In2.009 In2.008 0.29936861 -0.00014199 0.00017920 -0.00000003 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.28305006 -0.00000226 0.00000839 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.008 0.29970833 -0.00013287 0.00018402 -0.00000002 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.23021687 -0.00009508 0.00010923 -0.00000001 VJAIP 1 Mu1.0002 Se1.024 In2.009 In2.009 0.25690904 0.00002245 -0.00004218 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.24059048 -0.00018758 0.00025034 -0.00000005 VJAIP 1 Mu1.0002 Se1.025 In2.009 In2.009 0.26728265 0.00025212 -0.00033812 -0.00000009 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.25724875 0.00024353 -0.00031320 -0.00000008 VJAIP 1 Mu1.0002 Se1.026 In2.009 In2.009 0.28394092 -0.00019993 0.00028632 -0.00000006 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.26884438 -0.00003054 0.00003806 0.00000000 VJAIP 1 Mu1.0002 Se1.027 In2.009 In2.009 0.29553655 -0.00017955 0.00023341 -0.00000004 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.29735752 0.00011558 -0.00015297 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.28326243 -0.00010321 0.00013236 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.25826335 0.00059556 -0.00072695 -0.00000043 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.28495552 0.00074826 -0.00093021 -0.00000070 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.29882191 -0.00011645 0.00014421 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.27382283 0.00042552 -0.00053971 -0.00000023 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.28419645 -0.00003002 0.00005011 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.26525687 -0.00149058 0.00187427 -0.00000279 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.29182839 -0.00011898 0.00015533 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.28448353 -0.00000571 0.00000422 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.007 0.29485714 0.00007504 -0.00010513 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.27267644 0.00000215 0.00000332 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In2.009 In2.008 0.29936861 -0.00000960 0.00001775 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.28305006 0.00006112 -0.00008484 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.29970833 -0.00003779 0.00005611 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.28326243 -0.00020619 0.00025252 -0.00000005 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.25826335 0.00087517 -0.00105223 -0.00000092 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.017 0.28495552 0.00106898 -0.00133883 -0.00000143 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.016 0.29882191 0.00010736 -0.00014371 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.27382283 -0.00043839 0.00054816 -0.00000024 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.28419645 0.00008680 -0.00011703 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9966 1.9964 1.9916 1.9915 1.9901 1.9890 1.9889 1.9876 1.9872 1.9861 1 FE1 1s 0.4097 -0.0840 -0.0136 -0.0036 0.0214 0.0235 0.0640 -0.0186 0.0496 -0.0055 2 FE1 1s 0.7187 -0.1471 -0.0264 -0.0075 0.0387 0.0441 0.1159 -0.0325 0.0987 -0.0110 3 FE1 1s 0.4841 -0.1021 -0.0141 -0.0023 0.0339 0.0360 0.1163 -0.0399 0.0635 -0.0066 4 FE1 1s 0.0382 0.0070 -0.0109 -0.0037 -0.0410 -0.0976 -0.0171 0.0232 0.0144 -0.0254 5 FE1 1s -0.0141 -0.0463 0.1407 0.0206 0.0704 0.1919 -0.0946 -0.0517 -0.2695 0.1933 6 FE1 1s -0.0011 0.0088 -0.0139 -0.0115 -0.0086 -0.0304 0.0105 0.0071 0.0524 0.0042 7 FE1 2px 0.0007 0.0000 0.0060 -0.0014 -0.0712 0.0576 -0.0257 0.0349 0.0215 0.0023 8 FE1 2px 0.0046 0.0001 0.0397 -0.0088 -0.4709 0.3808 -0.1680 0.2318 0.1428 0.0153 9 FE1 2px -0.0008 0.0007 0.0219 -0.0042 -0.2587 0.2068 -0.0861 0.1183 0.0816 0.0019 10 FE1 2px 0.0028 -0.0001 0.0057 -0.0098 -0.0161 0.0037 -0.0192 -0.0143 0.0068 0.0376 11 FE1 2px 0.0142 -0.0037 -0.0070 0.0129 -0.0002 0.0142 -0.0795 0.0327 -0.0433 -0.0405 12 FE1 2pz -0.0001 -0.0006 -0.0077 -0.0022 0.0619 0.0021 -0.0659 0.0054 0.0197 -0.0020 13 FE1 2pz -0.0009 -0.0035 -0.0502 -0.0142 0.4088 0.0122 -0.4338 0.0344 0.1301 -0.0134 14 FE1 2pz -0.0041 -0.0008 -0.0304 -0.0092 0.2255 0.0041 -0.2165 0.0113 0.0886 -0.0092 15 FE1 2pz 0.0181 -0.0205 0.0282 0.0179 0.0365 0.1034 -0.1487 0.0349 -0.1639 0.0246 16 FE1 2pz 0.0194 -0.0028 -0.0106 0.0073 -0.0059 0.0002 -0.0733 0.0361 -0.0423 -0.0308 17 FE1 3d0 0.0021 0.0008 0.0033 0.0017 -0.0038 -0.0002 -0.0007 0.0013 -0.0035 0.0002 18 FE1 3d0 0.0011 0.0020 0.0022 0.0000 -0.0040 -0.0080 -0.0039 0.0038 0.0072 0.0012 19 FE1 3d0 -0.0040 0.0301 -0.0652 -0.0276 -0.0359 -0.1168 0.0644 0.0208 0.1815 -0.0495 20 FE1 3d1+ 0.0024 -0.0006 -0.0016 0.0023 0.0032 0.0006 -0.0036 0.0190 -0.0117 0.0039 21 FE1 3d1+ 0.0017 -0.0004 -0.0016 0.0023 0.0022 0.0018 -0.0148 0.0197 -0.0142 0.0022 22 FE1 3d1+ 0.0117 -0.0022 -0.0053 0.0171 0.0041 0.0140 -0.0650 0.0267 -0.0458 -0.0636 23 FE1 3d2+ -0.0011 0.0002 -0.0004 0.0003 -0.0002 -0.0033 0.0073 -0.0136 0.0070 -0.0053 24 FE1 3d2+ -0.0035 0.0004 0.0007 -0.0007 -0.0008 -0.0040 0.0138 -0.0123 0.0085 0.0001 25 FE1 3d2+ -0.0046 0.0020 -0.0125 0.0232 -0.0058 -0.0019 0.0258 -0.0048 0.0037 -0.0921 26 FE1 4f0 0.0000 0.0000 -0.0001 -0.0001 0.0002 -0.0004 -0.0003 0.0000 -0.0003 0.0000 27 FE1 4f1+ -0.0002 0.0000 0.0000 -0.0002 0.0008 0.0004 -0.0016 -0.0002 0.0008 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0001 0.0001 -0.0017 0.0013 0.0000 0.0014 0.0003 0.0002 29 FE1 4f3+ 0.0000 0.0000 -0.0001 0.0000 0.0014 -0.0011 -0.0003 -0.0004 -0.0003 0.0000 30 FE2 1s 0.0799 0.4078 0.0245 0.0179 0.0404 0.0869 0.0188 -0.0244 -0.0632 0.0041 31 FE2 1s 0.1407 0.7188 0.0431 0.0302 0.0751 0.1632 0.0334 -0.0447 -0.1180 0.0078 32 FE2 1s 0.0912 0.4729 0.0441 0.0347 0.0614 0.1345 0.0369 -0.0432 -0.1120 0.0054 33 FE2 1s 0.0105 0.0249 0.0418 0.0160 -0.0147 -0.0127 -0.0463 0.0010 -0.0806 0.0284 34 FE2 1s 0.0064 0.0434 -0.1581 -0.0300 -0.0748 -0.2025 0.0832 0.0617 0.3031 -0.2000 35 FE2 1s 0.0058 -0.0046 0.0065 0.0069 0.0052 0.0204 -0.0286 0.0057 -0.0419 -0.0041 36 FE2 2px 0.0001 0.0001 0.0508 -0.0858 0.0115 0.0015 0.0091 0.0232 -0.0052 -0.0393 37 FE2 2px 0.0005 0.0009 0.3360 -0.5676 0.0768 0.0101 0.0608 0.1556 -0.0346 -0.2651 38 FE2 2px -0.0001 -0.0004 0.1759 -0.2987 0.0390 0.0049 0.0322 0.0781 -0.0180 -0.1648 39 FE2 2px 0.0023 -0.0029 0.0288 -0.0274 0.0034 0.0058 -0.0172 -0.0161 -0.0224 0.0554 40 FE2 2px -0.0020 0.0015 0.0354 -0.0651 0.0042 -0.0074 0.0147 -0.0167 0.0272 0.2402 41 FE2 2pz 0.0004 -0.0017 0.0846 0.0517 0.0104 -0.0096 -0.0026 0.0106 0.0414 -0.0017 42 FE2 2pz 0.0027 -0.0112 0.5591 0.3417 0.0690 -0.0642 -0.0174 0.0711 0.2781 -0.0117 43 FE2 2pz 0.0027 0.0008 0.2911 0.1777 0.0278 -0.0589 -0.0108 0.0469 0.1775 -0.0067 44 FE2 2pz 0.0027 -0.0346 0.0916 0.0560 0.0375 0.1367 -0.0449 -0.0442 -0.2490 0.0124 45 FE2 2pz 0.0009 -0.0220 0.0263 0.0282 0.0221 0.0698 0.0018 -0.0247 -0.1092 -0.0245 46 FE2 3d0 0.0093 -0.0022 -0.0033 -0.0020 -0.0392 -0.0349 0.0276 -0.0057 -0.0321 -0.0063 47 FE2 3d0 0.0046 0.0000 0.0012 0.0003 -0.0157 -0.0102 0.0050 -0.0010 -0.0214 -0.0023 48 FE2 3d0 0.0069 -0.0313 0.0543 0.0175 0.0295 0.0962 -0.0701 -0.0107 -0.1601 0.0721 49 FE2 3d1+ -0.0004 -0.0002 -0.0083 0.0143 -0.0090 0.0021 -0.0060 -0.0161 0.0033 -0.0852 50 FE2 3d1+ 0.0003 0.0001 -0.0096 0.0161 -0.0060 0.0010 -0.0062 -0.0085 -0.0035 -0.0866 51 FE2 3d1+ 0.0042 -0.0030 -0.0209 0.0534 0.0004 0.0136 -0.0263 0.0185 -0.0469 -0.1961 52 FE2 3d2+ 0.0008 -0.0013 0.0005 -0.0027 0.0037 -0.0035 0.0001 0.0041 -0.0174 -0.0040 53 FE2 3d2+ 0.0006 -0.0010 -0.0043 0.0104 0.0002 0.0008 -0.0030 0.0008 -0.0137 -0.0454 54 FE2 3d2+ -0.0050 0.0035 -0.0126 0.0093 -0.0053 -0.0134 0.0284 -0.0029 0.0225 -0.0648 55 FE2 4f0 0.0001 -0.0001 0.0062 0.0036 0.0006 -0.0007 0.0001 0.0009 0.0030 -0.0012 56 FE2 4f1+ 0.0000 0.0000 -0.0021 0.0030 -0.0007 -0.0002 -0.0007 -0.0013 0.0006 0.0018 57 FE2 4f2+ 0.0000 0.0000 -0.0052 0.0086 -0.0015 -0.0006 -0.0012 -0.0028 0.0011 0.0043 58 FE2 4f3+ 0.0000 0.0002 -0.0071 -0.0036 -0.0010 0.0006 0.0000 -0.0011 -0.0035 0.0003 59 H1 1s -0.0004 0.0005 0.0066 -0.0062 -0.0329 -0.0401 -0.0448 -0.0799 -0.0121 -0.0228 60 H1 1s 0.0047 0.0006 -0.0017 -0.0223 -0.0021 -0.0089 -0.0429 0.0050 0.0082 0.0656 61 H23 1s -0.0020 -0.0012 -0.0049 -0.0023 -0.0123 -0.0633 -0.0166 0.0964 -0.0629 0.0260 62 H23 1s -0.0009 0.0045 -0.0250 0.0034 -0.0061 -0.0096 -0.0079 0.0094 0.0367 -0.0661 63 O1 1s -0.0199 -0.0132 -0.0849 0.0403 0.1712 0.1610 0.1662 0.2966 0.0563 0.0456 64 O1 1s 0.0259 0.0141 0.1046 -0.0617 -0.2026 -0.1897 -0.2166 -0.3466 -0.0685 0.0077 65 O1 2px -0.0107 -0.0061 -0.0256 0.0039 0.0132 -0.0066 -0.0180 -0.0313 0.0011 -0.0191 66 O1 2px -0.0119 -0.0072 -0.0213 0.0143 0.0199 0.0060 0.0104 -0.0207 -0.0041 -0.0426 67 O1 2px -0.0057 -0.0006 -0.0054 0.0303 -0.0043 -0.0082 0.0352 -0.0264 -0.0103 -0.0943 68 O1 2pz 0.0103 -0.0129 -0.0216 0.0226 -0.0308 0.0164 -0.0147 -0.0005 -0.0195 -0.0324 69 O1 2pz 0.0091 -0.0098 -0.0171 0.0241 -0.0250 0.0168 -0.0212 0.0037 -0.0257 -0.0495 70 O1 2pz -0.0139 0.0388 -0.0667 -0.0654 -0.0461 -0.1480 0.1277 -0.0003 0.2611 0.0518 71 O1 3d0 0.0001 0.0001 -0.0005 -0.0004 0.0017 0.0025 0.0017 0.0046 0.0009 0.0018 72 O1 3d1+ -0.0005 0.0007 0.0008 -0.0014 0.0012 -0.0020 0.0016 -0.0006 0.0031 0.0022 73 O1 3d2+ 0.0007 0.0004 0.0032 -0.0013 -0.0067 -0.0062 -0.0064 -0.0115 -0.0022 -0.0018 74 O23 1s -0.0295 -0.0223 -0.0398 -0.0855 0.0883 0.3473 -0.0037 -0.3680 0.3016 -0.0633 75 O23 1s 0.0270 0.0221 0.0322 0.1060 -0.0963 -0.3874 0.0251 0.4150 -0.3356 0.0168 76 O23 2px 0.0118 0.0084 0.0231 0.0168 -0.0108 -0.0075 0.0091 -0.0296 0.0026 0.0106 77 O23 2px 0.0091 0.0084 0.0089 0.0164 -0.0119 -0.0169 0.0089 -0.0064 0.0071 -0.0199 78 O23 2px -0.0141 0.0067 -0.0426 0.0515 -0.0042 -0.0045 0.0630 -0.0212 0.0480 -0.2320 79 O23 2py 0.0196 0.0135 0.0266 0.0458 -0.0152 -0.0209 0.0420 -0.0474 0.0033 -0.0376 80 O23 2py 0.0179 0.0131 0.0127 0.0375 -0.0161 -0.0353 0.0233 -0.0114 -0.0008 -0.0423 81 O23 2py 0.0015 -0.0007 -0.0054 -0.0124 0.0061 0.0204 -0.0314 -0.0099 0.0258 0.0193 82 O23 2pz 0.0194 -0.0304 -0.0049 -0.0526 0.0090 -0.0253 0.0511 -0.0097 -0.0744 0.0577 83 O23 2pz 0.0122 -0.0205 0.0029 -0.0427 0.0088 -0.0169 0.0452 -0.0147 -0.0510 0.0677 84 O23 2pz -0.0072 0.0748 -0.1840 -0.0266 -0.0918 -0.2654 0.1333 0.0657 0.4132 -0.2680 85 O23 3d2- 0.0010 0.0006 0.0019 0.0020 -0.0038 -0.0117 -0.0001 0.0132 -0.0103 0.0027 86 O23 3d1- 0.0006 -0.0012 0.0009 -0.0019 0.0006 0.0008 0.0011 -0.0009 -0.0042 0.0032 87 O23 3d0 0.0004 0.0004 -0.0011 0.0003 0.0011 0.0024 -0.0002 -0.0043 0.0040 -0.0022 88 O23 3d1+ 0.0004 -0.0008 -0.0002 0.0002 -0.0003 0.0013 -0.0003 -0.0001 -0.0030 -0.0002 89 O23 3d2+ -0.0006 -0.0004 -0.0003 -0.0028 0.0014 0.0083 -0.0008 -0.0090 0.0072 -0.0014 90 N12 1s 0.0158 -0.0029 0.0011 -0.0004 -0.0001 0.0093 -0.0785 0.0296 -0.0393 0.0067 91 N12 2px -0.0346 0.0068 -0.0039 0.0011 -0.0012 -0.0241 0.1884 -0.0702 0.0989 -0.0189 92 N12 2px -0.0398 0.0117 -0.0108 -0.0077 -0.0027 -0.0441 0.2202 -0.0711 0.1347 -0.0015 93 N12 2py -0.0605 0.0119 -0.0066 0.0018 -0.0012 -0.0428 0.3302 -0.1218 0.1723 -0.0321 94 N12 2py -0.0546 0.0179 -0.0224 0.0016 -0.0110 -0.0629 0.3036 -0.1004 0.1854 -0.0611 95 N12 2pz -0.0491 0.0098 -0.0054 0.0015 -0.0006 -0.0344 0.2670 -0.0983 0.1398 -0.0264 96 N12 2pz -0.0584 0.0093 0.0005 0.0006 -0.0016 -0.0346 0.3133 -0.1211 0.1533 -0.0143 97 N3 1s 0.0011 -0.0002 -0.0001 -0.0003 0.0005 -0.0009 -0.0020 0.0004 -0.0007 0.0003 98 N3 2px 0.0017 -0.0004 0.0000 0.0000 0.0006 -0.0001 -0.0083 0.0028 -0.0049 0.0002 99 N3 2px -0.0074 -0.0026 0.0074 0.0045 0.0036 0.0106 0.0292 -0.0154 -0.0051 0.0004 100 N3 2pz -0.0010 0.0004 0.0003 -0.0001 -0.0002 0.0010 0.0040 -0.0016 0.0036 0.0009 101 N3 2pz -0.0038 -0.0006 0.0017 0.0051 -0.0001 0.0075 0.0097 -0.0057 -0.0025 -0.0131 102 N45 1s 0.0038 0.0174 -0.0186 -0.0393 -0.0173 -0.0546 -0.0093 0.0200 0.0818 0.0692 103 N45 2px -0.0083 -0.0382 0.0445 0.0930 0.0416 0.1325 0.0214 -0.0476 -0.2019 -0.1704 104 N45 2px -0.0053 -0.0399 0.0216 0.1296 0.0390 0.1333 0.0022 -0.0265 -0.2151 -0.2943 105 N45 2py -0.0142 -0.0655 0.0734 0.1641 0.0705 0.2273 0.0364 -0.0803 -0.3461 -0.3068 106 N45 2py -0.0117 -0.0603 0.0666 0.1431 0.0614 0.1995 0.0234 -0.0669 -0.3077 -0.2628 107 N45 2pz 0.0115 0.0540 -0.0587 -0.1355 -0.0571 -0.1858 -0.0303 0.0653 0.2843 0.2563 108 N45 2pz 0.0149 0.0638 -0.0841 -0.1638 -0.0722 -0.2301 -0.0359 0.0850 0.3575 0.3015 109 N6 1s 0.0019 0.0082 -0.0269 0.0110 -0.0109 -0.0249 -0.0064 0.0163 0.0313 -0.0766 110 N6 2px 0.0083 0.0358 -0.1284 0.0549 -0.0514 -0.1199 -0.0276 0.0802 0.1518 -0.3837 111 N6 2px 0.0059 0.0341 -0.1330 0.0752 -0.0484 -0.1098 -0.0148 0.0771 0.1376 -0.4481 112 N6 2pz 0.0057 0.0253 -0.0917 0.0413 -0.0361 -0.0843 -0.0197 0.0574 0.1065 -0.2794 113 N6 2pz 0.0083 0.0289 -0.1075 0.0434 -0.0424 -0.0997 -0.0293 0.0709 0.1245 -0.3126 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9855 1.9813 1.9780 1.9779 1.9766 1.9707 1.9696 0.9982 0.9981 0.9981 1 FE1 1s -0.0542 0.0295 0.0133 0.0015 0.0374 -0.0279 0.0131 -0.0168 0.0192 0.0282 2 FE1 1s -0.0997 0.0581 0.0257 0.0049 0.0752 -0.0562 0.0256 -0.0384 0.0413 0.0617 3 FE1 1s -0.1067 0.0461 0.0245 -0.0071 0.0562 -0.0485 0.0280 -0.0303 0.0443 0.0618 4 FE1 1s -0.0087 -0.0754 -0.0460 0.0646 -0.0819 0.0993 -0.0990 0.1048 -0.1289 -0.2279 5 FE1 1s 0.0473 0.1967 0.0631 -0.0348 -0.0253 -0.0804 0.2074 0.0896 -0.2047 -0.1779 6 FE1 1s -0.0056 0.0022 -0.0094 0.0131 -0.0111 0.0037 -0.0057 0.0391 -0.0502 -0.0691 7 FE1 2px -0.0346 -0.0068 -0.0096 0.0001 -0.0085 -0.0119 0.0063 0.0024 -0.0050 -0.0046 8 FE1 2px -0.2304 -0.0456 -0.0655 0.0006 -0.0579 -0.0819 0.0433 0.0177 -0.0357 -0.0337 9 FE1 2px -0.1326 -0.0235 -0.0318 0.0000 -0.0305 -0.0381 0.0177 0.0086 -0.0109 -0.0130 10 FE1 2px 0.0072 0.0063 0.0246 -0.0117 0.0259 0.0573 -0.0703 -0.0333 0.0705 0.0907 11 FE1 2px 0.0968 0.0047 0.0077 -0.0066 0.0191 0.0024 0.0132 -0.1320 0.1571 0.2237 12 FE1 2pz -0.0559 -0.0175 -0.0031 -0.0057 -0.0134 0.0075 -0.0015 -0.0006 -0.0005 -0.0005 13 FE1 2pz -0.3725 -0.1184 -0.0208 -0.0390 -0.0913 0.0517 -0.0105 -0.0044 -0.0037 -0.0038 14 FE1 2pz -0.2247 -0.0629 -0.0155 -0.0151 -0.0495 0.0296 -0.0117 0.0086 -0.0099 -0.0172 15 FE1 2pz 0.1771 0.0455 0.0453 -0.0622 0.0582 -0.0734 0.0823 -0.0479 0.0984 0.1501 16 FE1 2pz 0.0959 -0.0359 0.0041 -0.0123 0.0220 0.0018 -0.0192 0.0084 0.0139 -0.0019 17 FE1 3d0 0.0011 -0.0122 0.0162 -0.0253 0.0023 -0.0013 0.0225 -0.1993 0.0104 -0.1980 18 FE1 3d0 0.0047 -0.0069 0.0064 -0.0100 -0.0043 0.0042 0.0103 -0.0660 0.0007 -0.0719 19 FE1 3d0 -0.0562 -0.0597 -0.0393 0.0512 -0.0021 0.0287 -0.0640 -0.0174 0.0063 -0.0156 20 FE1 3d1+ 0.0213 -0.0027 -0.0186 -0.0060 -0.0145 -0.0568 0.0190 -0.5411 -0.1430 0.0717 21 FE1 3d1+ 0.0279 -0.0025 -0.0120 -0.0025 -0.0069 -0.0329 0.0168 -0.1767 -0.0490 0.0268 22 FE1 3d1+ 0.0763 0.0101 0.0000 -0.0053 0.0012 -0.0281 0.0497 0.0134 -0.0168 -0.0416 23 FE1 3d2+ -0.0128 0.0030 0.0084 -0.0036 0.0117 0.0333 -0.0316 -0.5370 -0.2535 -0.3303 24 FE1 3d2+ -0.0192 -0.0022 0.0017 -0.0031 0.0030 0.0189 -0.0248 -0.1685 -0.0905 -0.1118 25 FE1 3d2+ -0.0370 0.0011 -0.0069 0.0055 0.0048 0.0229 -0.0021 0.0000 0.0129 -0.0168 26 FE1 4f0 -0.0003 0.0002 -0.0009 0.0008 -0.0010 0.0005 -0.0009 -0.0010 0.0004 0.0010 27 FE1 4f1+ -0.0016 -0.0003 0.0002 0.0006 -0.0001 0.0013 0.0008 0.0002 -0.0001 0.0003 28 FE1 4f2+ -0.0005 -0.0002 -0.0004 0.0002 -0.0008 -0.0015 0.0007 0.0013 0.0014 -0.0009 29 FE1 4f3+ -0.0006 -0.0006 -0.0006 0.0005 -0.0008 0.0005 -0.0007 0.0009 0.0010 0.0013 30 FE2 1s -0.0108 -0.0067 -0.0148 0.0435 0.0172 -0.0104 -0.0272 -0.0082 0.0108 0.0145 31 FE2 1s -0.0160 -0.0133 -0.0294 0.0876 0.0359 -0.0215 -0.0546 -0.0174 0.0234 0.0322 32 FE2 1s -0.0365 -0.0073 -0.0243 0.0651 0.0169 -0.0140 -0.0510 -0.0194 0.0228 0.0286 33 FE2 1s 0.0051 0.0278 0.0852 -0.1194 0.0290 -0.0136 0.1472 0.1188 -0.1154 -0.1672 34 FE2 1s -0.0246 -0.1973 -0.0821 0.0598 0.0565 0.0666 -0.2232 0.1465 -0.0852 -0.2156 35 FE2 1s 0.0320 0.0029 0.0088 -0.0147 0.0074 -0.0045 0.0090 0.0394 -0.0382 -0.0604 36 FE2 2px 0.0005 0.0012 0.0024 -0.0067 -0.0008 -0.0043 -0.0127 0.0014 -0.0019 -0.0009 37 FE2 2px 0.0032 0.0084 0.0155 -0.0459 -0.0055 -0.0300 -0.0882 0.0099 -0.0134 -0.0064 38 FE2 2px 0.0010 0.0016 0.0072 -0.0185 -0.0055 -0.0151 -0.0351 0.0034 -0.0010 -0.0032 39 FE2 2px 0.0090 0.0005 0.0163 0.0224 -0.0163 -0.0076 0.0887 -0.0058 -0.0138 -0.0052 40 FE2 2px -0.0175 -0.0044 0.0218 -0.0018 -0.0036 0.0045 -0.0217 -0.0323 0.0196 0.0620 41 FE2 2pz 0.0138 -0.0019 -0.0052 0.0155 0.0080 -0.0043 -0.0062 -0.0010 0.0017 0.0026 42 FE2 2pz 0.0933 -0.0123 -0.0354 0.1064 0.0546 -0.0300 -0.0432 -0.0075 0.0125 0.0185 43 FE2 2pz 0.0547 -0.0122 -0.0216 0.0575 0.0261 -0.0129 -0.0251 -0.0094 0.0131 0.0157 44 FE2 2pz 0.0084 -0.0037 0.0632 -0.1030 0.0585 -0.0177 0.1037 0.0793 -0.0750 -0.0912 45 FE2 2pz -0.0163 -0.0132 0.0074 -0.0206 0.0197 0.0031 -0.0134 0.0813 -0.0709 -0.1198 46 FE2 3d0 0.0209 -0.7329 0.2675 -0.0907 0.2847 -0.1037 0.0617 0.0109 0.0002 0.0223 47 FE2 3d0 0.0148 -0.2657 0.1018 -0.0422 0.1071 -0.0372 0.0291 0.0056 0.0015 0.0086 48 FE2 3d0 0.0653 -0.0080 0.0337 -0.0249 0.0459 -0.0249 0.0400 0.0169 -0.0366 -0.0041 49 FE2 3d1+ -0.0047 0.0127 0.3544 0.2539 -0.2268 -0.0481 0.1025 -0.0109 -0.0576 0.0559 50 FE2 3d1+ 0.0008 0.0027 0.1192 0.1017 -0.0829 -0.0122 0.0656 -0.0076 -0.0117 0.0211 51 FE2 3d1+ 0.0263 0.0025 0.0059 0.0123 -0.0057 -0.0108 0.0628 -0.0140 0.0223 0.0131 52 FE2 3d2+ 0.0073 -0.0424 -0.5025 -0.3002 0.3215 0.1117 0.0096 -0.0163 0.1064 -0.0327 53 FE2 3d2+ 0.0046 -0.0181 -0.1842 -0.1038 0.1156 0.0409 0.0235 -0.0081 0.0354 -0.0063 54 FE2 3d2+ -0.0329 -0.0067 -0.0284 0.0112 0.0070 0.0174 0.0182 -0.0136 0.0180 -0.0006 55 FE2 4f0 0.0014 -0.0026 -0.0001 0.0017 0.0007 -0.0001 -0.0008 0.0000 -0.0002 -0.0006 56 FE2 4f1+ 0.0000 0.0011 0.0005 0.0011 -0.0002 0.0016 0.0007 0.0001 0.0002 0.0002 57 FE2 4f2+ 0.0001 -0.0003 -0.0021 0.0002 0.0010 0.0013 0.0022 0.0000 -0.0009 0.0004 58 FE2 4f3+ -0.0014 0.0007 0.0016 -0.0015 -0.0008 -0.0001 0.0012 -0.0001 0.0000 0.0003 59 H1 1s -0.0209 0.0130 -0.0204 0.0215 0.0293 -0.2114 -0.0745 0.0146 0.0016 -0.0262 60 H1 1s 0.0513 0.0079 0.0017 0.0087 0.0130 -0.0887 -0.0317 -0.0131 0.0207 0.0289 61 H23 1s -0.0682 0.0467 0.0262 0.1714 0.2262 0.0439 0.0285 0.0422 -0.0788 -0.0896 62 H23 1s 0.0241 0.0029 -0.0088 0.0168 0.0283 0.0049 0.0075 0.0867 -0.1075 -0.1583 63 O1 1s 0.0851 -0.0167 0.0092 -0.0143 -0.0182 -0.0470 -0.0223 0.0177 -0.0024 -0.0365 64 O1 1s -0.0761 0.0377 -0.0205 0.0082 0.0159 0.0827 0.0263 -0.0414 0.0095 0.0863 65 O1 2px -0.0040 0.0303 -0.0474 0.0395 0.0564 -0.4479 -0.1685 0.0200 0.0147 -0.0418 66 O1 2px -0.0250 0.0066 -0.0338 0.0310 0.0473 -0.3691 -0.1404 0.0337 -0.0043 -0.0667 67 O1 2px -0.0608 -0.0143 -0.0142 -0.0005 -0.0043 -0.0597 -0.0177 0.0693 -0.0739 -0.1248 68 O1 2pz 0.0100 -0.0492 0.0354 0.0525 -0.0065 0.2027 -0.5240 -0.0059 0.0197 0.0185 69 O1 2pz 0.0174 -0.0334 0.0292 0.0417 -0.0058 0.1629 -0.4190 -0.0092 0.0191 0.0223 70 O1 2pz -0.1168 -0.0724 -0.0344 0.0567 -0.0207 0.0654 -0.1761 -0.0049 0.0007 -0.0102 71 O1 3d0 0.0015 0.0002 -0.0004 -0.0012 -0.0006 0.0105 0.0032 -0.0019 -0.0002 0.0023 72 O1 3d1+ -0.0021 0.0006 0.0002 -0.0003 -0.0003 0.0007 0.0001 -0.0004 -0.0001 0.0002 73 O1 3d2+ -0.0028 0.0003 -0.0012 0.0009 0.0019 -0.0132 -0.0039 0.0006 0.0000 -0.0011 74 O23 1s 0.2457 -0.0297 -0.0081 0.0248 0.0406 0.0520 0.0238 0.0851 -0.1235 -0.1452 75 O23 1s -0.2946 0.0585 0.0069 -0.0255 -0.0905 -0.0796 -0.0380 -0.2770 0.3979 0.4977 76 O23 2px 0.0331 -0.0490 0.0451 -0.2048 -0.2843 -0.0555 -0.0231 -0.0506 0.5941 -0.5677 77 O23 2px 0.0259 -0.0293 0.0219 -0.1580 -0.2257 -0.0509 -0.0208 -0.0218 0.3897 -0.4227 78 O23 2px -0.0595 0.0131 -0.0465 -0.0075 -0.0426 -0.0118 0.0140 -0.1441 0.1956 0.1940 79 O23 2py 0.0443 -0.1224 -0.0866 -0.4072 -0.4818 -0.1076 -0.0725 0.1219 -0.3660 0.1919 80 O23 2py 0.0441 -0.0737 -0.0680 -0.3167 -0.3928 -0.0964 -0.0569 0.1181 -0.2649 0.1128 81 O23 2py 0.0704 0.0160 -0.0084 -0.0386 -0.0527 -0.0335 -0.0101 -0.1851 0.1978 0.3456 82 O23 2pz 0.0329 -0.3243 -0.5045 0.5402 -0.3241 0.0118 0.0668 -0.0470 0.0548 -0.0088 83 O23 2pz 0.0165 -0.2345 -0.3798 0.4006 -0.2461 0.0088 0.0507 -0.0421 0.0570 0.0107 84 O23 2pz -0.0873 -0.1343 -0.1110 0.0965 -0.0169 0.0603 -0.1414 0.0446 0.0044 -0.0936 85 O23 3d2- -0.0090 0.0013 0.0055 0.0107 0.0138 0.0040 0.0030 0.0006 -0.0032 0.0020 86 O23 3d1- 0.0010 -0.0010 0.0020 0.0023 0.0003 0.0001 -0.0007 -0.0004 -0.0015 0.0001 87 O23 3d0 0.0041 0.0014 -0.0009 -0.0080 -0.0138 -0.0034 -0.0025 0.0036 0.0001 -0.0012 88 O23 3d1+ 0.0012 -0.0008 -0.0026 -0.0008 0.0029 0.0010 -0.0007 0.0017 0.0019 0.0028 89 O23 3d2+ 0.0058 -0.0002 0.0018 -0.0024 -0.0098 0.0004 0.0004 0.0020 0.0004 0.0078 90 N12 1s 0.0918 0.0064 0.0055 -0.0039 0.0062 -0.0086 0.0117 -0.0100 0.0085 0.0193 91 N12 2px -0.2250 -0.0182 -0.0137 0.0098 -0.0153 0.0239 -0.0324 -0.0062 0.0022 -0.0099 92 N12 2px -0.2533 -0.0338 -0.0250 0.0168 -0.0230 0.0174 -0.0357 0.0057 -0.0013 -0.0070 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No. 0.9981 0.9981 0.9981 0.0216 0.0207 0.0177 0.0173 0.0152 0.0148 0.0129 1 FE1 1s -0.0025 -0.0024 -0.0107 0.0576 0.0854 0.0334 0.0253 -0.0185 -0.0626 -0.0052 2 FE1 1s -0.0064 -0.0101 -0.0162 0.1579 0.2349 0.0967 0.0769 -0.0557 -0.1808 -0.0086 3 FE1 1s -0.0001 0.0034 -0.0402 0.0348 0.0436 -0.0045 -0.0126 0.0056 -0.0165 -0.0300 4 FE1 1s -0.0333 0.1234 -0.0047 -0.3976 -0.4900 -0.0986 -0.1095 0.0357 0.4689 0.1168 5 FE1 1s 0.0394 0.0642 0.0629 0.9493 0.4311 0.0165 0.6772 -0.1988 0.0042 -0.1922 6 FE1 1s 0.0033 0.0762 -0.0571 0.0263 0.0269 0.0148 0.0281 -0.0004 0.0493 -0.0147 7 FE1 2px 0.0012 -0.0039 0.0023 0.0080 0.0051 -0.0075 -0.0041 0.0123 0.0016 -0.0198 8 FE1 2px 0.0089 -0.0279 0.0162 0.0648 0.0422 -0.0619 -0.0336 0.1032 0.0146 -0.1697 9 FE1 2px 0.0045 -0.0160 0.0372 -0.0133 -0.0069 0.0111 0.0112 -0.0406 0.0015 0.0660 10 FE1 2px -0.0340 0.0209 -0.0166 -0.1791 -0.1128 0.1421 0.0596 -0.1130 -0.0360 0.3702 11 FE1 2px -0.0406 -0.0352 -0.1492 -0.0099 -0.0335 -0.0284 -0.0269 0.0211 -0.0667 0.0348 12 FE1 2pz 0.0006 0.0047 -0.0007 -0.0031 -0.0144 -0.0130 -0.0010 -0.0033 -0.0099 -0.0018 13 FE1 2pz 0.0045 0.0336 -0.0047 -0.0259 -0.1173 -0.1061 -0.0079 -0.0275 -0.0809 -0.0146 14 FE1 2pz -0.0022 0.0334 -0.0282 -0.0050 0.0174 0.0403 0.0067 0.0219 0.0640 0.0130 15 FE1 2pz 0.0185 -0.2207 0.0833 0.1053 0.1766 0.0416 -0.0315 0.0196 -0.0811 -0.0158 16 FE1 2pz 0.0088 -0.1101 0.1372 -0.1780 -0.0711 -0.0260 -0.1526 0.0196 -0.0665 0.0288 17 FE1 3d0 -0.8069 0.0647 0.1175 -0.0325 0.0603 0.1265 -0.0240 0.0759 0.1518 -0.0058 18 FE1 3d0 -0.2723 0.0275 0.0272 0.0220 -0.0280 -0.0740 0.0266 -0.0578 -0.0961 0.0135 19 FE1 3d0 -0.0176 0.0415 0.0089 -0.1543 -0.0852 -0.0279 -0.1029 0.0020 -0.0680 0.0304 20 FE1 3d1+ 0.2080 0.5117 0.3913 -0.0013 0.0066 -0.0011 -0.0083 -0.0775 0.0589 0.0040 21 FE1 3d1+ 0.0683 0.1842 0.0905 -0.0036 -0.0141 0.0227 0.0048 0.0650 -0.0669 -0.0046 22 FE1 3d1+ -0.0060 0.0814 -0.2410 0.0938 0.0537 -0.0793 -0.0049 0.0582 0.0180 -0.1254 23 FE1 3d2+ 0.1313 -0.4097 -0.3498 0.0346 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0.0001 -0.0002 0.0000 -0.0005 0.0025 0.0012 -0.0014 -0.0025 -0.0003 -0.0012 59 H1 1s -0.0114 -0.0098 -0.0054 -0.0645 0.2010 -0.3222 -0.0816 -0.1242 0.0531 0.1193 60 H1 1s -0.0103 -0.0104 -0.0583 -0.0896 0.3203 -0.2881 -0.0877 -0.0526 0.0727 0.0967 61 H23 1s -0.0042 0.0648 0.0123 0.0143 0.0239 0.1308 -0.1531 -0.1500 -0.4439 0.0623 62 H23 1s 0.0290 0.0400 0.1032 0.0386 0.1112 0.2347 -0.0987 -0.0838 -0.2740 0.0106 63 O1 1s -0.0049 -0.0135 -0.0293 0.0268 -0.0886 -0.3355 -0.0612 -0.2180 0.1594 0.2974 64 O1 1s 0.0156 0.0492 0.0000 0.0338 -0.0483 0.1067 0.0139 0.0642 0.0460 0.0880 65 O1 2px -0.0201 -0.0305 -0.0216 0.2085 -0.7296 0.3858 0.0938 -0.0379 -0.0536 -0.0896 66 O1 2px -0.0292 -0.0388 -0.0172 -0.0371 0.0992 -0.1119 -0.0122 0.0038 -0.0266 0.0026 67 O1 2px 0.0047 0.0175 0.0464 -0.0150 0.0018 -0.0380 0.0371 0.0103 -0.0191 -0.0380 68 O1 2pz -0.0288 0.0585 0.0397 0.7192 0.1236 -0.2240 -0.0384 0.0713 -0.0482 -0.3328 69 O1 2pz -0.0206 0.0671 0.0277 -0.3276 -0.0677 0.1381 0.0451 -0.0554 0.0224 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0.0124 0.0508 0.0685 -0.1125 -0.0916 0.0141 -0.0393 0.0201 0.1785 0.0640 94 N12 2py 0.0046 0.0670 0.0854 -0.1192 -0.0835 0.0185 -0.0388 0.0062 0.0179 0.0659 95 N12 2pz -0.0004 0.0351 0.0571 -0.0860 -0.0712 0.0055 -0.0292 0.0153 0.1320 0.0564 96 N12 2pz 0.0144 0.0927 0.0449 -0.1029 -0.0753 0.0521 -0.0119 0.0035 0.1158 0.0472 97 N3 1s 0.0069 -0.0685 0.0962 0.0034 0.0020 0.0011 0.0074 -0.0131 -0.0241 0.0113 98 N3 2px 0.0140 -0.1692 0.2506 0.0092 0.0114 0.0057 0.0164 -0.0297 -0.0395 0.0227 99 N3 2px 0.0199 -0.0954 0.2128 0.0226 0.0144 0.0273 0.0375 -0.0122 -0.0247 0.0228 100 N3 2pz -0.0466 0.3170 -0.5168 -0.0183 -0.0216 -0.0189 -0.0354 0.0563 0.0868 -0.0477 101 N3 2pz -0.0313 0.2904 -0.5082 -0.0056 -0.0011 -0.0315 -0.0250 0.0669 0.1079 -0.0528 102 N45 1s -0.0035 -0.0053 0.0019 -0.0219 -0.0008 0.0173 -0.0458 0.0143 0.0058 0.0210 103 N45 2px 0.0072 0.0030 -0.0005 0.0604 -0.0039 -0.0436 0.0937 0.0067 -0.0302 -0.0358 104 N45 2px 0.0030 0.0079 -0.0296 0.0209 0.0158 -0.0183 0.0719 -0.0197 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No. 0.0105 0.0089 0.0083 0.0079 0.0069 0.0059 0.0054 0.0049 0.0047 0.0047 1 FE1 1s -0.0658 -0.0155 0.0549 0.1002 -0.0080 -0.0541 -0.1130 -0.0998 -0.0150 0.0289 2 FE1 1s -0.1944 -0.0657 0.1809 0.3217 -0.0237 -0.1932 -0.3938 -0.3631 -0.0509 0.1301 3 FE1 1s -0.0162 0.0661 -0.0552 -0.0485 -0.0046 0.0892 0.1304 0.1763 0.0072 -0.1526 4 FE1 1s 0.5621 0.1559 -0.3246 -0.8916 0.0929 0.2242 1.1312 0.6184 0.2048 0.2708 5 FE1 1s -0.3425 0.0569 -0.5129 1.4212 -0.1240 0.5885 1.1709 0.4400 -0.1777 1.5503 6 FE1 1s -0.0261 0.0550 -0.0050 0.0712 0.0073 0.0344 0.1576 0.0557 -0.0093 0.1538 7 FE1 2px -0.0212 -0.0151 -0.0186 -0.0034 0.0033 0.0024 -0.0236 0.0600 -0.0293 -0.0162 8 FE1 2px -0.1844 -0.1336 -0.1672 -0.0346 0.0317 0.0252 -0.2265 0.5842 -0.2917 -0.1619 9 FE1 2px 0.1048 0.0855 0.1153 0.0206 -0.0219 -0.0225 0.2119 -0.5517 0.2745 0.1644 10 FE1 2px 0.2158 0.1876 0.1625 -0.0382 -0.2064 0.1134 0.2355 -0.6435 0.1681 0.1170 11 FE1 2px 0.0834 -0.0265 -0.1260 -0.0575 -0.0483 0.2708 0.0063 -0.0425 0.0049 -0.0903 12 FE1 2pz -0.0042 -0.0224 -0.0107 0.0488 -0.0141 -0.0008 0.0340 0.0077 -0.0004 0.0324 13 FE1 2pz -0.0349 -0.1972 -0.0942 0.4390 -0.1286 -0.0077 0.3236 0.0681 -0.0028 0.3223 14 FE1 2pz 0.0347 0.1169 0.0601 -0.3177 0.1034 0.0116 -0.2946 -0.0598 -0.0006 -0.2726 15 FE1 2pz -0.0735 0.3096 0.2356 -0.5168 0.0768 -0.2823 -0.8747 -0.4809 0.0653 -0.7548 16 FE1 2pz 0.0255 -0.0883 0.2366 -0.2681 -0.0116 -0.1807 -0.3769 -0.1602 0.0016 -0.4500 17 FE1 3d0 0.0083 0.0584 -0.1740 0.2614 -0.0655 -0.0667 0.0478 -0.0639 0.0225 -0.4224 18 FE1 3d0 0.0270 -0.1294 0.2215 -0.3974 0.1023 0.1393 -0.0617 0.1488 -0.0423 0.9332 19 FE1 3d0 0.0560 -0.0875 0.0019 -0.0353 0.0207 0.0111 0.2725 0.0918 0.0143 0.1551 20 FE1 3d1+ 0.0647 0.0959 0.1820 0.0932 -0.2329 0.3744 -0.1355 0.2004 -0.0634 -0.0650 21 FE1 3d1+ -0.0660 -0.1355 -0.2804 -0.1810 0.3801 -0.7980 0.2355 -0.3657 0.1879 0.1377 22 FE1 3d1+ -0.0240 -0.0194 0.0040 0.0004 0.1782 0.1070 -0.0391 0.2383 -0.1416 -0.0447 23 FE1 3d2+ 0.0229 0.0098 -0.0192 -0.1100 -0.4215 -0.2359 -0.0131 0.0411 0.2343 0.0130 24 FE1 3d2+ -0.0245 -0.0077 0.0429 0.1893 0.6515 0.4935 0.0317 -0.0962 -0.5334 -0.0299 25 FE1 3d2+ 0.0554 0.0331 0.0194 0.0328 0.0605 -0.0638 0.0627 -0.1128 -0.0167 0.0489 26 FE1 4f0 0.0075 -0.0057 -0.0074 0.0026 -0.0015 0.0061 0.0160 0.0017 -0.0005 0.0515 27 FE1 4f1+ 0.0009 -0.0005 -0.0002 0.0036 0.0024 0.0045 -0.0001 -0.0089 0.0141 0.0004 28 FE1 4f2+ 0.0033 -0.0013 -0.0008 0.0016 -0.0074 -0.0064 0.0131 -0.0082 -0.0271 0.0121 29 FE1 4f3+ -0.0018 0.0015 -0.0074 -0.0058 0.0020 -0.0002 -0.0272 0.0103 -0.0029 -0.0045 30 FE2 1s -0.0145 -0.0850 0.0996 -0.0021 0.0011 0.0057 0.1572 0.0428 0.0148 -0.0251 31 FE2 1s -0.0473 -0.2748 0.3274 0.0030 -0.0001 0.0168 0.5643 0.1495 0.0564 -0.1125 32 FE2 1s 0.0149 0.0478 -0.0759 -0.0388 0.0139 0.0075 -0.2410 -0.0420 -0.0345 0.1302 33 FE2 1s 0.0037 0.8654 -0.6371 0.0339 -0.0549 -0.1609 -1.2837 -0.4148 -0.1315 -0.0990 34 FE2 1s 0.0523 -0.3716 1.1370 -0.9596 0.1097 -0.7332 -1.0909 -0.6019 0.0961 -1.6090 35 FE2 1s -0.0148 0.0442 0.0915 -0.0601 0.0078 -0.0898 -0.1176 -0.0778 -0.0027 -0.1002 36 FE2 2px -0.0323 -0.0086 -0.0156 -0.0183 -0.0328 0.0309 0.0145 -0.0420 -0.0230 -0.0036 37 FE2 2px -0.2854 -0.0766 -0.1413 -0.1680 -0.3069 0.2943 0.1394 -0.4127 -0.2304 -0.0354 38 FE2 2px 0.1696 0.0549 0.1080 0.1247 0.2420 -0.2720 -0.1363 0.4109 0.2265 0.0406 39 FE2 2px 0.3444 0.0335 0.1426 0.2223 0.4886 -0.3044 -0.1587 0.5006 0.0840 -0.1015 40 FE2 2px 0.0114 -0.0120 -0.0323 0.0254 0.0623 -0.0627 -0.0896 0.1274 0.0682 -0.0241 41 FE2 2pz -0.0082 0.0513 -0.0297 0.0123 0.0006 0.0067 0.0314 0.0203 0.0031 0.0377 42 FE2 2pz -0.0718 0.4581 -0.2685 0.1113 0.0056 0.0656 0.3014 0.2002 0.0302 0.3823 43 FE2 2pz 0.0506 -0.3420 0.1970 -0.0949 -0.0017 -0.0499 -0.2909 -0.1852 -0.0354 -0.3312 44 FE2 2pz 0.0127 -0.2984 0.3593 -0.1662 -0.0304 -0.2610 -0.8794 -0.4998 0.0236 -0.9033 45 FE2 2pz 0.0089 0.0383 0.2783 -0.2643 0.0502 -0.2256 -0.2960 -0.2025 0.0281 -0.3942 46 FE2 3d0 0.1803 -0.2057 -0.0908 0.0028 -0.0171 0.0482 -0.0177 0.0386 -0.0021 0.2126 47 FE2 3d0 -0.3348 0.4413 0.1728 0.0128 0.0295 -0.1321 0.0257 -0.1222 0.0152 -0.6697 48 FE2 3d0 -0.0477 -0.0587 0.0504 0.0548 -0.0256 -0.0111 -0.2982 -0.1486 0.0324 -0.0667 49 FE2 3d1+ -0.1179 0.0239 0.0377 -0.0053 -0.0445 -0.1332 0.0135 0.1234 -0.1732 0.0092 50 FE2 3d1+ -0.2058 -0.0979 -0.1042 -0.0295 0.1384 0.1083 -0.0122 -0.1165 0.2231 -0.0251 51 FE2 3d1+ 0.0823 0.0154 0.0234 0.0405 0.1299 0.0027 -0.0330 0.1702 -0.0475 -0.0834 52 FE2 3d2+ -0.2871 -0.0976 -0.0914 -0.0509 0.0888 -0.0369 0.0237 0.0211 -0.0387 -0.0026 53 FE2 3d2+ 0.2215 0.1609 0.1709 0.0751 -0.1768 -0.0757 -0.0405 0.0959 -0.1028 0.0052 54 FE2 3d2+ 0.0925 -0.0042 0.0108 0.0418 0.0395 -0.1367 0.0150 -0.0521 0.0691 0.0290 55 FE2 4f0 0.0011 -0.0078 0.0027 -0.0063 0.0010 0.0080 0.0155 0.0179 -0.0025 0.0804 56 FE2 4f1+ 0.0028 0.0039 0.0100 0.0059 -0.0119 0.0025 -0.0124 0.0250 0.0144 0.0042 57 FE2 4f2+ -0.0050 -0.0020 -0.0043 -0.0006 0.0070 0.0004 -0.0063 -0.0024 0.0230 0.0006 58 FE2 4f3+ 0.0005 0.0026 0.0006 -0.0051 0.0036 0.0021 0.0105 0.0124 0.0018 0.0219 59 H1 1s 0.1116 -0.0537 0.0074 0.0286 -0.0371 0.0214 -0.0265 0.0413 0.0924 0.0702 60 H1 1s 0.0529 -0.0196 0.0311 0.0378 0.0036 0.0141 -0.0055 0.0106 0.0570 0.0026 61 H23 1s 0.2425 -0.2534 -0.3407 -0.1157 -0.0168 0.1255 -0.0396 0.0582 -0.0604 -0.0123 62 H23 1s 0.0450 -0.1180 -0.0373 0.0365 -0.0118 -0.1096 0.0911 -0.0819 -0.0586 0.0266 63 O1 1s 0.5387 -0.0177 0.0497 0.3228 0.1041 0.0871 0.0107 -0.1271 0.1105 -0.1531 64 O1 1s 0.0974 -0.0247 -0.0547 0.1220 0.0332 -0.0300 0.0243 -0.0905 0.0643 -0.1202 65 O1 2px 0.0552 0.0236 0.1440 0.1026 0.0134 0.1356 -0.0395 0.0175 0.0943 0.0222 66 O1 2px -0.0647 0.0199 -0.1114 -0.0930 0.0142 0.0297 0.0129 -0.0094 -0.2181 -0.0948 67 O1 2px -0.0934 0.0059 -0.0644 -0.1080 -0.0471 -0.0368 0.0020 0.0213 -0.1439 0.0181 68 O1 2pz 0.0622 -0.0205 0.0244 -0.1609 -0.0086 0.0797 0.2438 -0.1857 0.0730 -0.1375 69 O1 2pz -0.0501 0.0010 -0.0660 0.1767 0.0419 -0.3271 -0.4769 0.2778 -0.0088 0.2074 70 O1 2pz 0.0108 -0.0726 0.0560 -0.0411 0.1451 -0.4766 -0.4618 0.2914 0.0963 -0.0906 71 O1 3d0 0.0397 0.0497 -0.0290 0.0223 0.1082 -0.0190 0.0321 -0.0645 -0.0716 -0.0933 72 O1 3d1+ -0.0167 -0.0225 -0.0036 -0.0039 0.0621 -0.2471 -0.3655 0.1252 0.0740 -0.0027 73 O1 3d2+ 0.0235 -0.0256 0.0324 0.0126 -0.0095 0.0857 -0.0529 0.0764 0.1266 0.1124 74 O23 1s 0.1744 -0.5472 -0.7698 -0.1579 -0.2120 0.0269 0.0049 0.1413 -0.1377 -0.2774 75 O23 1s 0.1664 -0.1814 -0.4468 -0.0713 -0.0875 0.1602 -0.0454 0.1438 -0.0981 -0.2978 76 O23 2px -0.0272 -0.0818 -0.2229 0.0063 0.3451 0.4662 -0.1546 0.0431 0.8189 -0.1053 77 O23 2px -0.0430 0.0467 0.2241 0.0487 -0.2401 -0.4359 0.1923 -0.0480 -1.0651 0.1350 78 O23 2px 0.0381 -0.1791 -0.2244 -0.0891 -0.1098 -0.1703 0.1084 -0.0805 -0.2870 0.0476 79 O23 2py 0.4793 0.0917 -0.1046 -0.0476 -0.1717 0.0203 -0.0285 0.0286 -0.3206 -0.0253 80 O23 2py -0.3378 -0.1106 0.1334 0.1208 0.1056 0.0936 0.0323 -0.0073 0.2764 0.0031 81 O23 2py -0.0276 -0.2015 -0.2015 -0.0279 0.0349 0.2137 -0.0265 0.0864 0.1159 -0.1378 82 O23 2pz -0.1580 0.0545 0.3463 -0.1326 0.0851 -0.0930 0.2953 0.3961 0.0219 -0.4142 83 O23 2pz 0.1509 -0.0584 -0.4115 0.1835 -0.1392 0.3086 -0.6555 -0.7535 -0.1456 0.6458 84 O23 2pz 0.0486 0.0937 0.2349 -0.3640 -0.0641 0.1075 -0.3154 -0.4413 -0.1712 -0.2722 85 O23 3d2- 0.0722 -0.1227 -0.1321 -0.0746 -0.0394 0.0465 -0.0393 0.0391 0.0843 0.0208 86 O23 3d1- -0.0244 -0.0194 -0.0558 0.0384 0.1432 -0.1187 0.3714 0.4270 0.0638 -0.0277 87 O23 3d0 -0.0290 0.0473 -0.0567 0.0037 -0.0913 -0.0008 -0.0222 0.0495 0.0750 -0.1503 88 O23 3d1+ 0.0102 0.0339 0.0162 -0.0048 -0.1630 -0.0579 0.2071 0.2131 0.1974 -0.0019 89 O23 3d2+ -0.0138 0.0964 0.1270 0.0623 -0.0367 0.0375 -0.0320 -0.0010 0.3076 -0.0324 90 N12 1s -0.0586 -0.0626 -0.0001 0.1335 -0.0245 -0.0195 -0.0119 -0.0015 0.0090 0.0468 91 N12 2px 0.1287 0.0912 -0.0403 -0.2442 0.0797 0.0023 0.0446 -0.0286 0.0026 -0.0824 92 N12 2px -0.0180 -0.0371 -0.0481 -0.0851 -0.0873 -0.1901 0.0199 -0.0940 0.1401 0.0544 93 N12 2py 0.2042 0.1808 -0.0245 -0.4322 0.0264 0.0022 0.0604 -0.0097 0.0244 -0.1477 94 N12 2py 0.0589 0.0141 0.0304 -0.0671 0.0172 -0.3073 0.0390 -0.1309 0.1742 0.1046 95 N12 2pz 0.1681 0.1446 -0.0082 -0.4055 0.0809 0.0228 0.0503 -0.0094 0.0026 -0.0621 96 N12 2pz 0.0398 0.0306 -0.0118 -0.0475 -0.0625 -0.2378 -0.0365 -0.1349 0.1578 0.0735 97 N3 1s 0.0062 -0.0110 0.0020 0.0204 -0.0112 -0.0108 0.0128 -0.0161 0.0066 0.0155 98 N3 2px 0.0076 -0.0011 0.0337 0.0170 -0.0311 -0.0227 0.0168 -0.0305 0.0068 0.0444 99 N3 2px -0.0111 -0.0216 -0.0332 0.0589 -0.0323 -0.1375 0.0238 -0.0657 0.0510 0.0745 100 N3 2pz -0.0045 0.0147 -0.0372 -0.0733 0.0548 0.1282 -0.0599 0.1138 -0.0501 -0.0733 101 N3 2pz -0.0092 0.0514 0.0386 -0.0242 0.0866 0.2003 -0.0727 0.1324 -0.1282 -0.0931 102 N45 1s -0.0291 -0.1116 0.0726 -0.0224 -0.0230 0.0133 0.0187 -0.0216 0.0139 -0.0283 103 N45 2px 0.0959 0.2064 -0.1328 0.0513 0.0381 -0.0307 -0.0434 0.0496 -0.0353 0.0522 104 N45 2px -0.0356 0.0141 -0.0493 0.0050 -0.0232 0.0452 -0.0137 0.0686 -0.0289 0.0550 105 N45 2py 0.1004 0.3332 -0.2502 0.0765 0.0787 -0.0488 -0.0736 0.0672 -0.0438 0.0959 106 N45 2py 0.0398 0.0752 -0.0284 0.0621 0.0173 -0.0070 0.0273 -0.0294 0.0396 0.1329 107 N45 2pz -0.0753 -0.3218 0.1992 -0.0677 -0.0564 0.0454 0.0632 -0.0599 0.0362 -0.0435 108 N45 2pz -0.0673 -0.0839 0.0548 -0.0247 -0.0311 -0.0065 -0.1273 -0.0661 0.0185 -0.0183 109 N6 1s 0.0354 -0.0460 0.0513 0.0067 0.0225 -0.0245 0.0049 0.0141 -0.0139 -0.0119 110 N6 2px 0.1352 -0.1580 0.1943 0.0234 0.0932 -0.1008 0.0291 0.0613 -0.0543 -0.0494 111 N6 2px 0.0480 -0.0475 0.0143 -0.0318 0.0124 0.0008 -0.0081 -0.0025 0.0387 -0.0831 112 N6 2pz 0.1082 -0.1280 0.1538 0.0215 0.0571 -0.0756 0.0216 0.0483 -0.0375 -0.0123 113 N6 2pz 0.0334 -0.0370 0.0443 0.0002 0.0142 0.0040 -0.0594 0.0246 0.0154 -0.0328 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0037 0.0035 0.0033 0.0032 0.0031 0.0030 0.0029 0.0028 0.0028 1 FE1 1s 0.0483 -0.0160 -0.0810 0.1001 -0.0437 -0.0696 0.0291 0.0095 0.0228 0.0295 2 FE1 1s 0.1900 -0.0611 -0.3201 0.3855 -0.1683 -0.2637 0.1196 0.0520 0.0980 0.1237 3 FE1 1s -0.1329 0.0384 0.2170 -0.2274 0.0973 0.1298 -0.1013 -0.0908 -0.0952 -0.1022 4 FE1 1s -0.4096 0.0553 0.8887 -0.6654 0.5139 0.8012 0.3534 0.4417 0.1076 0.2831 5 FE1 1s 0.4774 -0.2215 -0.1181 0.5443 -0.4180 -1.7179 0.4077 0.3265 0.2104 -0.3993 6 FE1 1s 0.0232 -0.0095 0.0361 -0.0187 0.0065 -0.0036 0.0185 0.0462 -0.0028 -0.0416 7 FE1 2px 0.0337 0.0196 0.0107 -0.0058 0.0050 0.0054 0.0017 0.0088 -0.0151 0.0067 8 FE1 2px 0.3363 0.1994 0.1139 -0.0627 0.0540 0.0600 0.0081 0.1005 -0.1629 0.0751 9 FE1 2px -0.3793 -0.2194 -0.1261 0.0746 -0.0601 -0.0657 -0.0185 -0.1217 0.2050 -0.0835 10 FE1 2px 0.1118 -0.1856 0.2173 -0.1741 0.0548 0.2143 -0.1348 0.1883 -0.2362 0.0969 11 FE1 2px -0.0160 -0.0382 -0.1263 0.1239 -0.0002 -0.0874 0.0347 -0.0130 0.0307 -0.0162 12 FE1 2pz -0.0040 -0.0039 0.0111 0.0435 -0.0170 -0.0091 0.0230 -0.0190 -0.0075 -0.0070 13 FE1 2pz -0.0370 -0.0415 0.1055 0.4600 -0.1817 -0.1020 0.2458 -0.2056 -0.0764 -0.0725 14 FE1 2pz 0.0639 0.0433 -0.1403 -0.5277 0.2058 0.1145 -0.2956 0.2619 0.1010 0.0866 15 FE1 2pz -0.1532 0.0278 0.0641 -0.2554 0.0808 0.2757 -0.1347 -0.3792 -0.2192 0.2301 16 FE1 2pz -0.1363 0.0407 0.0186 0.0933 -0.0188 0.3119 -0.0288 -0.1606 -0.0542 0.0034 17 FE1 3d0 -0.1159 0.0245 0.0275 -0.0530 0.0296 -0.0810 -0.0669 -0.0036 -0.0210 -0.1628 18 FE1 3d0 0.2457 -0.0568 -0.0504 0.1199 -0.0691 0.1942 0.1713 0.0383 0.0627 0.3520 19 FE1 3d0 -0.0158 0.0630 -0.0911 0.0358 0.0296 0.0413 -0.1212 0.0537 -0.0102 -0.2075 20 FE1 3d1+ 0.0298 -0.0874 0.0371 0.0061 -0.0075 0.0096 -0.0318 -0.0099 0.0408 0.0162 21 FE1 3d1+ -0.0576 0.2532 -0.1077 -0.1071 0.0542 0.0312 0.1285 0.0080 -0.0869 -0.0128 22 FE1 3d1+ -0.1711 0.0521 -0.0013 0.0403 0.0507 -0.0179 -0.0691 -0.1174 0.2643 0.0680 23 FE1 3d2+ 0.0523 -0.0924 0.0308 -0.0006 -0.0278 0.0006 -0.0159 -0.0380 0.0895 0.0278 24 FE1 3d2+ -0.1145 0.1667 -0.0564 0.0704 0.0471 -0.0321 0.0030 0.0954 -0.2146 -0.0854 25 FE1 3d2+ 0.0456 0.0160 0.0989 -0.0287 -0.0230 0.0217 -0.0324 -0.0995 0.1930 0.0187 26 FE1 4f0 0.0079 -0.0085 0.0011 0.0206 -0.0114 0.0151 -0.0102 -0.0001 -0.0105 -0.0132 27 FE1 4f1+ -0.0289 0.0447 -0.0330 -0.0185 0.0026 0.0002 0.0369 -0.0023 -0.0023 0.0276 28 FE1 4f2+ 0.0171 -0.0058 0.0252 0.0409 -0.0093 -0.0121 -0.0432 0.0068 -0.0312 -0.0879 29 FE1 4f3+ -0.0017 0.0102 0.0129 -0.0164 0.0114 0.0293 0.0657 -0.0031 0.0123 0.1460 30 FE2 1s 0.0622 0.0147 -0.0936 0.0449 -0.0554 0.1250 -0.0280 -0.0138 0.0071 0.0548 31 FE2 1s 0.2419 0.0629 -0.3741 0.1731 -0.2169 0.4880 -0.1166 -0.0568 0.0306 0.2371 32 FE2 1s -0.1552 -0.0611 0.2630 -0.1002 0.1329 -0.2858 0.0920 0.0428 -0.0289 -0.2342 33 FE2 1s -0.4808 -0.0032 0.9498 -0.2742 0.5067 -1.0262 0.5199 0.1359 0.0941 0.5274 34 FE2 1s -0.0340 0.2129 -0.6385 -0.1275 0.0032 1.8597 -0.7367 -0.5757 -0.3063 -0.0696 35 FE2 1s -0.0159 0.0106 0.0147 -0.0271 0.0441 -0.0288 -0.0336 -0.0450 -0.0259 0.0301 36 FE2 2px 0.0256 0.0206 0.0160 -0.0222 -0.0199 -0.0032 0.0113 -0.0165 0.0199 -0.0024 37 FE2 2px 0.2614 0.2182 0.1767 -0.2346 -0.2202 -0.0359 0.1151 -0.1854 0.2270 -0.0267 38 FE2 2px -0.2992 -0.2218 -0.1949 0.2859 0.2542 0.0460 -0.1549 0.2315 -0.2758 0.0343 39 FE2 2px 0.1622 -0.2466 0.0404 0.2315 0.4955 -0.0255 0.0409 -0.3087 0.3698 -0.0887 40 FE2 2px 0.0498 0.0370 0.0525 -0.1629 -0.3362 -0.0330 0.0360 0.0176 -0.0198 0.0143 41 FE2 2pz 0.0152 0.0012 -0.0105 -0.0209 0.0125 -0.0326 -0.0150 -0.0010 0.0050 0.0221 42 FE2 2pz 0.1521 0.0151 -0.1010 -0.2230 0.1356 -0.3595 -0.1576 -0.0073 0.0583 0.2437 43 FE2 2pz -0.1734 -0.0264 0.1408 0.2751 -0.1619 0.4337 0.2127 0.0187 -0.0680 -0.3041 44 FE2 2pz -0.0814 0.0784 -0.2423 -0.0285 -0.1348 0.3754 -0.2605 -0.3531 -0.1436 0.0415 45 FE2 2pz 0.0074 0.0573 -0.0853 -0.2037 0.1444 0.1221 -0.2090 -0.1164 -0.0786 0.1277 46 FE2 3d0 0.0022 -0.0028 0.0120 -0.0178 -0.0041 0.0109 -0.0285 -0.0256 -0.0234 -0.0624 47 FE2 3d0 -0.0372 0.0248 -0.0182 0.0412 0.0258 -0.0580 0.0710 0.0538 0.0577 0.1545 48 FE2 3d0 -0.0176 -0.0142 -0.0879 -0.0930 -0.1967 -0.0023 -0.1763 -0.2346 -0.1725 -0.1524 49 FE2 3d1+ -0.1163 -0.3251 -0.0959 -0.0322 0.0422 0.0033 0.0365 -0.0224 0.0235 -0.0030 50 FE2 3d1+ 0.1925 0.3440 0.2398 0.0300 -0.2445 -0.0410 -0.1364 0.0992 -0.0852 0.0280 51 FE2 3d1+ 0.1569 -0.0285 -0.0203 -0.0416 0.0727 -0.0614 0.1792 -0.2308 0.2306 -0.0945 52 FE2 3d2+ -0.0523 -0.2743 -0.0343 0.0181 0.0265 -0.0029 -0.0308 0.0556 -0.0607 0.0245 53 FE2 3d2+ 0.0443 0.3631 0.0650 -0.0970 -0.1492 -0.0115 0.0697 -0.1355 0.1590 -0.0581 54 FE2 3d2+ 0.0923 0.0649 0.1238 0.0811 -0.0590 0.0322 -0.1464 0.1626 -0.1703 0.0652 55 FE2 4f0 0.0194 -0.0047 0.0327 0.0232 0.0062 0.0608 0.1758 0.5621 0.3407 -0.2770 56 FE2 4f1+ -0.0295 0.0399 -0.0341 -0.0193 -0.0032 0.0019 0.0341 -0.0005 0.0348 -0.0062 57 FE2 4f2+ -0.0039 0.0168 -0.0024 0.0156 0.0047 -0.0017 -0.0177 0.0239 -0.0372 0.0161 58 FE2 4f3+ 0.0024 -0.0033 0.0437 0.0360 -0.0014 0.0647 0.1768 0.4865 0.2946 -0.2364 59 H1 1s -0.2213 0.1023 -0.0414 -0.0886 0.0187 -0.0332 -0.0219 -0.0260 -0.0117 -0.0842 60 H1 1s -0.0573 0.0253 -0.1518 -0.0138 -0.0212 -0.0125 0.0045 -0.0341 -0.0082 0.0260 61 H23 1s 0.0432 -0.0799 0.1365 -0.0695 0.0399 -0.0605 -0.1046 -0.0277 -0.0428 -0.1445 62 H23 1s 0.2144 -0.0606 -0.0295 0.0365 -0.0019 -0.0229 -0.1151 -0.0546 -0.0604 0.0044 63 O1 1s 0.5755 0.2495 -0.1076 -0.1536 0.0643 0.0788 0.2390 0.0422 0.0018 0.2975 64 O1 1s 0.3920 0.2459 -0.1561 -0.1209 0.0454 0.1054 0.3177 0.0578 -0.0275 0.3583 65 O1 2px -0.0512 0.1890 -0.0778 -0.0778 0.0010 -0.0030 0.0494 -0.0160 -0.0201 0.0055 66 O1 2px 0.2851 -0.3023 0.2453 0.1827 -0.0567 0.0055 -0.1326 0.0731 0.0561 0.0396 67 O1 2px -0.1180 -0.0698 0.2222 0.0793 0.1775 0.0960 0.0863 0.0344 -0.0218 0.0020 68 O1 2pz -0.0074 0.1115 0.0196 0.0101 -0.0063 -0.0040 -0.0228 0.0102 -0.0265 -0.0303 69 O1 2pz 0.0560 -0.0610 -0.0128 -0.0189 -0.0097 -0.0464 0.0607 -0.0910 0.1133 0.0723 70 O1 2pz 0.0561 0.1221 -0.0103 0.0412 0.0153 0.3288 -0.1083 0.0589 -0.0881 -0.0116 71 O1 3d0 0.0169 -0.1129 0.5915 0.3779 -0.0676 0.1690 -0.1708 0.0485 0.1836 0.3852 72 O1 3d1+ 0.1228 0.2671 0.0719 0.0988 -0.0852 -0.1118 -0.0174 -0.0621 0.0836 -0.0508 73 O1 3d2+ -0.5676 0.2260 0.2170 0.0441 -0.0648 0.0152 -0.1638 -0.0388 0.0599 -0.0185 74 O23 1s -0.2150 -0.2890 -0.4691 0.2312 -0.1691 -0.0471 -0.2782 0.2768 0.4124 0.8576 75 O23 1s -0.1370 -0.3339 -0.2486 0.3449 -0.2073 0.0121 -0.1692 0.2355 0.4460 0.9269 76 O23 2px 0.1173 -0.1312 -0.0674 -0.0680 -0.0705 -0.0224 0.1428 0.0353 -0.0109 0.0778 77 O23 2px -0.1677 0.2013 0.1989 0.1337 0.0598 0.0066 -0.2781 -0.0838 -0.0309 -0.2102 78 O23 2px 0.1099 0.1549 -0.1974 -0.0069 0.1463 0.0376 -0.2496 0.1013 0.0070 0.2068 79 O23 2py -0.1356 0.3160 -0.0803 -0.0009 -0.0037 0.0573 0.0688 0.0178 0.0461 0.0566 80 O23 2py 0.3403 -0.5313 0.3360 0.0570 -0.0106 -0.1274 -0.2011 -0.0954 -0.1378 -0.2351 81 O23 2py 0.2542 -0.1813 -0.4440 -0.0443 0.0536 -0.1099 -0.1842 -0.0434 0.0493 0.0511 82 O23 2pz -0.0439 -0.0871 0.0099 -0.0491 0.0188 -0.0227 0.0067 -0.0352 0.0232 -0.0394 83 O23 2pz 0.0288 0.0324 -0.0543 0.1118 -0.0059 -0.0248 -0.0423 0.0901 -0.1232 0.1437 84 O23 2pz -0.1427 -0.0327 -0.1097 -0.0667 0.2200 0.6781 -0.0723 -0.1183 0.0800 -0.1027 85 O23 3d2- 0.1496 -0.3608 0.5314 -0.0621 0.1175 -0.0335 0.3036 -0.3124 -0.2068 -0.5178 86 O23 3d1- 0.0638 0.2654 0.0671 -0.0980 -0.1079 0.0585 0.1150 -0.4058 0.4995 -0.1377 87 O23 3d0 -0.2613 0.0845 -0.0276 0.1026 -0.0418 0.1610 1.0656 -0.0347 -0.1812 0.4730 88 O23 3d1+ 0.1357 0.1984 0.1143 0.2668 0.0209 -0.0320 -0.2007 0.5466 -0.8130 0.0132 89 O23 3d2+ 0.1179 -0.1443 -0.0837 0.0787 -0.1319 -0.0194 -0.2420 -0.0709 0.4110 0.1246 90 N12 1s 0.0025 0.0009 0.0439 -0.1410 0.0651 0.1259 -0.0160 0.0261 0.0015 0.0505 91 N12 2px -0.0081 0.0176 -0.0781 0.1929 -0.0986 -0.1830 0.0266 -0.0223 -0.0124 -0.0755 92 N12 2px -0.0591 0.0166 0.0983 -0.4548 0.2175 0.4136 -0.0089 0.0939 -0.1227 0.1416 93 N12 2py -0.0019 -0.0077 -0.1096 0.3301 -0.1617 -0.3085 0.0393 -0.0637 0.0059 -0.1386 94 N12 2py -0.0889 0.0321 0.3506 -0.7461 0.3904 0.7373 -0.1488 0.0448 0.0371 0.2787 95 N12 2pz 0.0053 0.0073 -0.1015 0.2962 -0.1418 -0.2519 0.0562 -0.0576 -0.0054 -0.0836 96 N12 2pz 0.0192 -0.0020 0.2426 -0.6682 0.3029 0.6249 -0.0307 0.1223 -0.0817 0.3222 97 N3 1s -0.0074 -0.0020 -0.0010 0.0110 0.0024 -0.0026 -0.0115 0.0110 -0.0012 0.0051 98 N3 2px 0.0032 -0.0122 0.0044 0.0326 -0.0046 -0.0143 -0.0075 0.0070 -0.0093 0.0037 99 N3 2px 0.0565 -0.0144 -0.0176 0.0040 -0.0274 -0.0329 0.0136 -0.0065 0.0596 0.0406 100 N3 2pz 0.0101 0.0077 -0.0053 -0.0373 -0.0020 0.0168 0.0167 -0.0170 0.0182 -0.0007 101 N3 2pz -0.0484 -0.0117 0.0368 -0.0038 0.0411 0.0234 -0.0098 -0.0355 0.0509 0.0096 102 N45 1s 0.0116 0.0519 0.0335 0.0161 0.1790 -0.1369 0.0159 0.0069 0.0361 0.0482 103 N45 2px -0.0258 -0.1121 -0.0634 -0.0366 -0.2525 0.1830 -0.0091 -0.0207 -0.0374 -0.0709 104 N45 2px -0.0416 0.0293 0.0506 0.0151 0.5709 -0.4320 0.1625 -0.0584 0.1812 0.0790 105 N45 2py -0.0389 -0.1939 -0.1047 -0.0433 -0.4251 0.3283 -0.0365 -0.0110 -0.0994 -0.1180 106 N45 2py -0.0456 0.0062 0.2595 0.1058 0.8728 -0.6638 0.0513 0.0906 0.1111 0.2145 107 N45 2pz 0.0409 0.1531 0.0903 0.0284 0.3438 -0.2780 0.0142 0.0157 0.0669 0.0919 108 N45 2pz -0.0108 -0.0195 -0.1589 -0.0674 -0.9332 0.7345 -0.2191 -0.0781 -0.3180 -0.2989 109 N6 1s -0.0242 -0.0457 0.0361 -0.0834 -0.0889 -0.0916 0.0089 0.0322 -0.0060 0.0418 110 N6 2px -0.0816 -0.2045 0.0834 -0.2426 -0.2439 -0.2575 0.0419 0.0887 -0.0193 0.1184 111 N6 2px 0.0504 0.0326 -0.2967 0.4957 0.5945 0.5606 -0.1022 -0.1985 0.0703 -0.1935 112 N6 2pz -0.0601 -0.1390 0.0601 -0.1807 -0.1685 -0.1945 0.0259 0.0620 -0.0128 0.0808 113 N6 2pz 0.0402 0.0013 -0.2353 0.3207 0.3924 0.4328 -0.0422 -0.2684 0.0753 -0.2419 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0025 0.0025 0.0023 0.0023 0.0022 0.0021 0.0021 0.0020 0.0019 1 FE1 1s 0.0373 -0.0970 0.1349 -0.2203 -0.1881 0.1810 0.0037 0.1503 -0.1787 -0.0065 2 FE1 1s 0.1463 -0.4018 0.5674 -0.9201 -0.8064 0.7857 0.0155 0.6549 -0.7848 -0.0252 3 FE1 1s -0.0860 0.3124 -0.4865 0.7217 0.7080 -0.7259 -0.0140 -0.6107 0.7375 0.0104 4 FE1 1s -0.2424 0.1178 0.1613 0.4692 0.0543 0.0845 -0.0208 0.0562 -0.4136 0.0368 5 FE1 1s 0.2187 -0.1690 1.6909 -0.3502 -0.3516 -0.0862 -0.0794 -1.6978 0.7496 0.3478 6 FE1 1s -0.0066 -0.0172 0.1412 0.0035 -0.0377 -0.0237 -0.0201 -0.1812 0.0298 0.0168 7 FE1 2px -0.0193 -0.0357 -0.0151 0.0256 -0.0393 0.0255 -0.0075 -0.0025 -0.0131 0.0036 8 FE1 2px -0.2282 -0.3940 -0.1656 0.2965 -0.4752 0.3087 -0.0947 -0.0281 -0.1603 0.0353 9 FE1 2px 0.2938 0.4837 0.1985 -0.3690 0.6039 -0.3905 0.1215 0.0338 0.2343 -0.0466 10 FE1 2px -0.3649 -0.1048 -0.0027 0.2087 -0.4040 -0.0290 -0.0838 0.1354 -0.4737 0.0556 11 FE1 2px -0.0738 -0.0477 -0.0037 0.0035 -0.0464 -0.0506 0.0094 0.0201 0.0132 0.0059 12 FE1 2pz -0.0013 -0.0019 -0.0278 0.0515 0.0140 0.0058 0.0033 0.0189 -0.0276 -0.0055 13 FE1 2pz -0.0078 -0.0243 -0.3175 0.5934 0.1717 0.0611 0.0389 0.2183 -0.3274 -0.0819 14 FE1 2pz 0.0003 0.0430 0.4030 -0.7411 -0.2241 -0.0841 -0.0544 -0.3155 0.4658 0.1280 15 FE1 2pz 0.0613 -0.1355 -0.6378 0.1574 0.2050 0.1809 0.1138 1.0351 -0.8635 -0.3086 16 FE1 2pz 0.0178 0.0118 -0.4901 -0.0476 0.0818 0.0573 0.0412 0.5792 -0.0555 -0.0513 17 FE1 3d0 0.0147 -0.0148 -0.0595 0.0010 -0.0120 0.0096 -0.0022 0.0107 -0.0477 -0.0194 18 FE1 3d0 -0.0338 0.0288 0.1980 0.0220 0.0287 -0.0272 0.0014 -0.0850 0.1333 0.0571 19 FE1 3d0 -0.1117 0.0318 0.1222 0.1240 -0.1381 -0.0380 -0.0688 -0.3548 0.1954 0.0464 20 FE1 3d1+ 0.0745 0.1110 0.0407 -0.0139 0.0606 -0.0453 0.0018 0.0097 -0.0331 -0.0258 21 FE1 3d1+ -0.1489 -0.3181 -0.1338 0.0733 -0.1875 0.2328 0.0082 -0.0219 0.0900 0.0575 22 FE1 3d1+ 0.2017 0.0621 -0.0091 0.0776 0.0355 0.0005 -0.0599 -0.0744 0.0166 -0.0800 23 FE1 3d2+ 0.1396 0.0247 -0.0045 0.0584 -0.1076 0.0672 -0.0015 -0.0220 -0.0077 -0.0158 24 FE1 3d2+ -0.3544 -0.0275 0.0382 -0.1849 0.3013 -0.2466 -0.0032 0.0620 0.0195 0.0460 25 FE1 3d2+ 0.1465 0.0696 0.0259 0.0816 -0.2157 -0.0209 -0.0251 -0.0359 -0.0123 -0.0456 26 FE1 4f0 -0.1635 0.2159 0.2272 -0.0733 -0.2149 0.1447 -0.0238 -0.2567 0.0234 -0.2113 27 FE1 4f1+ 0.0615 -0.1855 -0.0813 0.0336 0.0118 0.0921 -0.0065 -0.0494 0.3817 -0.8485 28 FE1 4f2+ -0.3370 0.3487 0.1564 -0.0509 -0.0196 -0.0966 -0.0065 0.1113 -0.5272 -0.4194 29 FE1 4f3+ 0.3486 -0.5286 -0.0752 -0.1961 0.2384 -0.3473 -0.0146 -0.0666 -0.3973 -0.1610 30 FE2 1s -0.0117 0.0701 -0.2390 -0.1797 -0.0842 -0.0367 -0.0420 -0.3287 -0.1216 0.0121 31 FE2 1s -0.0484 0.2915 -1.0119 -0.7611 -0.3610 -0.1658 -0.1844 -1.4534 -0.5483 0.0568 32 FE2 1s 0.0386 -0.2303 0.8576 0.6161 0.3063 0.1793 0.1739 1.3963 0.5576 -0.0665 33 FE2 1s 0.0192 -0.0735 -0.0053 0.3582 0.2338 -0.2472 -0.0379 -0.5681 -0.6005 0.0406 34 FE2 1s -0.1176 0.1570 -1.7818 0.0105 0.2229 0.2226 0.1211 1.9829 -0.2837 -0.3158 35 FE2 1s -0.0009 -0.0082 -0.1299 0.0350 0.0038 0.0073 -0.0009 0.0735 -0.0650 -0.0196 36 FE2 2px -0.0104 -0.0116 -0.0028 -0.0066 0.0351 0.0509 0.0055 -0.0162 -0.0054 0.0031 37 FE2 2px -0.1235 -0.1287 -0.0319 -0.0845 0.4277 0.6125 0.0694 -0.1989 -0.0705 0.0421 38 FE2 2px 0.1546 0.1726 0.0469 0.1073 -0.5574 -0.8194 -0.0864 0.2689 0.0899 -0.0565 39 FE2 2px -0.0498 -0.0989 -0.0465 -0.1741 0.6019 0.6654 0.0030 -0.2836 0.0362 0.0428 40 FE2 2px -0.0614 -0.0037 0.0034 -0.0275 0.0661 -0.0352 0.0065 0.0453 0.0105 -0.0276 41 FE2 2pz -0.0013 0.0121 -0.0416 -0.0364 -0.0061 0.0086 0.0026 0.0384 0.0089 -0.0013 42 FE2 2pz -0.0146 0.1401 -0.4823 -0.4299 -0.0722 0.1031 0.0304 0.4671 0.1163 -0.0148 43 FE2 2pz 0.0171 -0.1686 0.6152 0.5514 0.0878 -0.1411 -0.0442 -0.6691 -0.1603 0.0195 44 FE2 2pz 0.0734 -0.0586 -0.7449 -0.1710 0.2180 0.2047 0.1491 1.5991 0.0080 -0.0856 45 FE2 2pz -0.0469 0.0193 -0.4077 0.1376 0.0427 0.0195 0.0077 0.3123 -0.2283 -0.0991 46 FE2 3d0 0.0148 -0.0159 0.0173 0.0054 -0.0013 -0.0031 -0.0021 -0.0257 0.0052 0.0088 47 FE2 3d0 -0.0319 0.0339 -0.1075 0.0157 0.0289 0.0078 0.0143 0.1265 -0.0634 -0.0418 48 FE2 3d0 0.0264 -0.0276 -0.0915 0.0613 0.0434 0.0772 0.0407 0.3614 0.0348 0.0136 49 FE2 3d1+ -0.0404 -0.0348 0.0060 -0.0196 0.0777 0.0957 0.0059 -0.0436 -0.0078 -0.0062 50 FE2 3d1+ 0.1104 0.1110 -0.0029 0.0261 -0.1587 -0.2697 -0.0095 0.1077 0.0291 0.0073 51 FE2 3d1+ -0.0296 -0.0198 -0.0128 -0.0321 -0.0065 -0.1525 -0.1283 0.0390 0.0734 -0.0391 52 FE2 3d2+ 0.0466 0.0145 0.0048 -0.0045 0.0645 0.1039 0.0414 -0.0394 -0.0168 -0.0056 53 FE2 3d2+ -0.1460 -0.0374 -0.0066 -0.0124 -0.1397 -0.3008 -0.1151 0.1109 0.0551 0.0072 54 FE2 3d2+ 0.1006 -0.0353 -0.0317 0.0198 -0.0612 0.0546 0.0731 -0.0555 0.1003 0.0183 55 FE2 4f0 0.0204 -0.0274 -0.0321 -0.0176 0.0013 0.0143 -0.0226 0.0477 0.0044 0.0047 56 FE2 4f1+ -0.0700 -0.0537 -0.0202 0.0123 -0.1239 -0.0636 0.9008 -0.0737 -0.0224 0.0022 57 FE2 4f2+ 0.0618 0.0420 0.0178 0.0117 0.0688 0.0821 -0.3524 0.0176 -0.0262 -0.0057 58 FE2 4f3+ 0.0096 0.0119 -0.1158 -0.0414 -0.0031 0.0211 -0.0057 0.0384 -0.0451 -0.0271 59 H1 1s -0.0398 -0.0608 -0.0373 -0.0418 -0.0203 0.0626 -0.0176 -0.0163 -0.0236 0.0081 60 H1 1s -0.0176 -0.0570 -0.0007 0.0312 0.0315 0.0451 0.1032 -0.0614 0.0014 -0.1120 61 H23 1s 0.0779 0.0381 -0.0263 -0.0633 0.0003 -0.0467 0.0111 0.0217 -0.0433 -0.0236 62 H23 1s 0.0119 0.0223 0.0393 -0.0454 -0.1551 -0.0459 -0.1385 -0.1575 -0.0633 0.0421 63 O1 1s 0.1947 -0.0219 -0.0923 -0.1325 -0.1915 0.3346 0.0176 -0.0557 -0.0260 -0.0116 64 O1 1s 0.3529 -0.0378 -0.1151 -0.1374 -0.2149 0.4035 0.0304 -0.1004 -0.0295 -0.0427 65 O1 2px 0.0240 -0.0471 -0.0563 -0.0897 -0.0646 0.1353 0.0046 -0.0368 -0.0344 -0.0112 66 O1 2px -0.0698 0.2243 0.1581 0.1688 0.1500 -0.4237 -0.0525 0.1538 0.0856 0.0756 67 O1 2px 0.1024 0.0996 0.0171 0.0228 0.0962 -0.0725 -0.0371 0.0698 0.0428 0.0587 68 O1 2pz -0.0459 0.0666 -0.1104 -0.0012 0.0417 -0.0203 0.0182 0.0575 -0.0472 -0.0037 69 O1 2pz 0.1462 -0.1752 0.1474 0.0063 -0.0988 0.0558 -0.0391 -0.1255 0.1399 0.0081 70 O1 2pz -0.0813 0.0820 -0.2177 -0.0614 0.2714 0.1630 0.0484 -0.0022 0.0533 -0.0153 71 O1 3d0 0.1108 0.0732 -0.0028 -0.0510 -0.0689 0.0686 0.0705 0.0404 0.1171 -0.0254 72 O1 3d1+ -0.0673 0.3109 -0.2692 -0.1119 0.4285 -0.0253 0.0462 -0.1102 -0.0235 -0.0197 73 O1 3d2+ -0.0437 -0.1284 -0.1144 -0.1815 -0.1443 0.2594 -0.0479 -0.0606 -0.0770 0.0487 74 O23 1s -0.3327 0.1584 0.0545 -0.5884 0.1066 -0.3266 -0.0113 0.1909 -0.1110 -0.0771 75 O23 1s -0.4454 0.1467 0.0701 -0.6904 0.1865 -0.4340 -0.0064 0.2389 -0.3047 -0.1670 76 O23 2px 0.1302 0.0608 0.0305 0.2615 0.0507 0.2164 0.0318 -0.0266 -0.1280 -0.0077 77 O23 2px -0.1671 -0.0715 -0.0525 -0.5125 -0.1176 -0.4893 -0.0618 0.0289 0.1793 -0.0325 78 O23 2px 0.4087 0.1918 0.0424 0.1081 -0.1567 0.0143 0.0047 -0.1167 -0.0688 -0.0292 79 O23 2py -0.1222 -0.0646 0.0403 0.2447 0.1107 -0.0206 0.0115 0.0432 0.0474 0.0145 80 O23 2py 0.2407 0.1519 -0.0625 -0.5701 -0.2018 -0.1231 -0.0884 -0.0994 -0.2179 -0.0599 81 O23 2py -0.1005 0.0719 0.0431 -0.1017 0.1074 -0.0079 -0.0304 -0.0235 -0.2221 -0.0423 82 O23 2pz 0.0153 0.0754 -0.2842 0.0393 0.0209 0.0707 0.0069 0.1269 -0.0264 -0.0540 83 O23 2pz -0.0624 -0.1414 0.5347 -0.0866 -0.0056 -0.2145 -0.0178 -0.2725 -0.0596 0.0874 84 O23 2pz -0.0954 0.1845 -0.5240 0.1280 -0.1190 -0.1215 -0.0350 0.3839 -0.1192 -0.1209 85 O23 3d2- -0.2783 -0.1721 -0.1542 -0.5444 -0.1330 -0.2357 -0.0342 0.0188 0.1323 -0.0009 86 O23 3d1- 0.1926 -0.0411 0.7552 -0.1651 0.1061 -0.0244 0.0099 0.1089 -0.0351 0.0097 87 O23 3d0 -0.2778 0.1276 0.0143 -0.2063 -0.0095 -0.0450 -0.0720 0.0894 0.1565 0.0911 88 O23 3d1+ -0.1302 -0.1685 0.3919 -0.2826 0.5144 0.1903 0.1333 0.0039 0.0654 0.0423 89 O23 3d2+ -0.9250 -0.5577 0.0172 0.1036 0.1860 -0.2127 -0.1153 0.0429 0.1460 0.0724 90 N12 1s -0.0192 0.0325 0.0139 -0.0008 0.0343 -0.0182 0.0072 0.0114 0.0012 -0.0020 91 N12 2px -0.0133 -0.0726 -0.0328 0.0189 -0.0744 0.0395 -0.0148 -0.0058 -0.0300 0.0071 92 N12 2px -0.1550 0.0039 -0.0400 0.0700 0.0831 0.0171 0.0322 0.1525 -0.1285 -0.0210 93 N12 2py 0.0683 -0.0798 -0.0566 0.0362 -0.1208 0.0922 -0.0100 0.0132 -0.0555 0.0008 94 N12 2py -0.0902 0.0873 -0.0541 0.2304 0.0166 0.0737 -0.0014 0.2160 -0.3162 -0.0655 95 N12 2pz 0.0268 -0.0822 -0.0377 0.0391 -0.0838 0.0697 -0.0069 0.0187 -0.0581 -0.0079 96 N12 2pz -0.1302 0.0553 -0.0838 0.0886 0.1302 0.0475 0.0556 0.2917 -0.3058 -0.0710 97 N3 1s -0.0065 -0.0090 0.0012 0.0045 -0.0112 -0.0039 -0.0096 -0.0205 0.0101 0.0072 98 N3 2px -0.0007 -0.0092 0.0044 0.0066 -0.0155 -0.0082 -0.0101 -0.0219 0.0041 0.0096 99 N3 2px 0.0264 -0.0079 0.0328 -0.0026 -0.0844 0.0168 -0.0120 -0.0537 0.0249 0.0280 100 N3 2pz 0.0055 0.0519 0.0087 -0.0154 0.0630 -0.0037 0.0256 0.0618 -0.0303 -0.0244 101 N3 2pz 0.0536 0.0652 -0.0293 -0.0361 0.1288 -0.0494 0.0069 0.0670 -0.0328 -0.0265 102 N45 1s -0.0052 0.0052 0.0053 0.0132 -0.0124 -0.0245 -0.0042 0.0079 -0.0007 -0.0014 103 N45 2px -0.0075 -0.0275 -0.0030 -0.0210 0.0523 0.0784 0.0090 -0.0659 -0.0158 0.0082 104 N45 2px -0.0686 0.0119 0.1124 0.0712 0.0244 -0.1016 -0.0496 -0.2350 -0.0708 0.0041 105 N45 2py 0.0287 -0.0240 0.0025 -0.0251 0.0632 0.1085 0.0084 -0.1117 -0.0271 0.0094 106 N45 2py -0.0140 -0.0159 0.1559 0.1489 0.0583 0.0839 -0.0188 -0.4906 -0.1144 0.0488 107 N45 2pz -0.0036 0.0196 -0.0035 0.0091 -0.0516 -0.0814 -0.0121 0.1133 0.0313 -0.0037 108 N45 2pz 0.0501 0.0157 -0.1637 -0.0810 -0.0320 0.0200 0.0399 0.4881 0.1568 0.0002 109 N6 1s -0.0040 0.0047 0.0038 0.0064 0.0163 0.0157 0.0048 -0.0018 -0.0119 -0.0008 110 N6 2px -0.0100 0.0086 0.0018 0.0051 0.1003 0.1344 0.0257 0.0022 -0.0286 -0.0068 111 N6 2px 0.0153 -0.0407 -0.1094 -0.1279 0.1069 0.2005 0.0277 0.2010 0.0831 0.0067 112 N6 2pz -0.0108 -0.0038 0.0002 -0.0004 0.0508 0.0786 0.0211 0.0064 -0.0104 -0.0030 113 N6 2pz -0.0004 -0.0343 -0.0901 -0.0775 0.0683 0.1367 0.0226 0.1672 0.0877 0.0052 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0014 0.0014 0.0013 0.0008 0.0007 0.0007 0.0007 0.0006 1 FE1 1s -0.1521 -0.2191 -0.0004 -0.0385 0.0523 0.0584 0.0964 -0.0138 -0.0437 0.0541 2 FE1 1s -0.6818 -0.9765 -0.0003 -0.1845 0.2399 0.2967 0.4980 -0.0915 -0.2420 0.3047 3 FE1 1s 0.6943 0.9662 -0.0065 0.2179 -0.2248 -0.3527 -0.5989 0.2334 0.3643 -0.4872 4 FE1 1s -0.5628 -0.7220 0.0137 -0.3065 0.2794 0.1868 0.3498 -0.8177 -0.4557 1.2522 5 FE1 1s -0.6901 0.5738 0.2370 1.6265 -1.9612 -0.9260 0.9561 -1.5471 -1.3027 1.7551 6 FE1 1s -0.0345 0.0327 -0.0083 0.0350 0.0874 -0.0677 0.0106 0.0517 0.0036 0.0187 7 FE1 2px 0.0047 0.0174 -0.0037 -0.0009 0.0045 -0.0073 -0.0032 -0.0072 -0.0091 -0.0022 8 FE1 2px 0.0519 0.2236 -0.0370 -0.0106 0.0638 -0.1382 -0.0421 -0.1422 -0.1708 -0.0395 9 FE1 2px -0.0645 -0.3090 0.0740 0.0294 -0.1350 0.2450 0.0563 0.2970 0.3228 0.0702 10 FE1 2px -0.0126 0.1904 -0.3784 -0.2101 0.6837 -0.3706 0.4997 -1.6779 -0.7594 -0.1173 11 FE1 2px -0.0052 -0.0289 -0.0369 0.0434 -0.1463 -0.1220 -0.0310 -0.1093 -0.1809 0.0126 12 FE1 2pz 0.0062 -0.0280 0.0007 -0.0040 -0.0004 0.0052 -0.0040 0.0002 0.0033 -0.0014 13 FE1 2pz 0.0748 -0.3480 0.0087 -0.0577 0.0044 0.0943 -0.0549 0.0047 0.0702 -0.0445 14 FE1 2pz -0.1108 0.4967 -0.0106 0.0893 -0.0221 -0.1530 0.1167 -0.0462 -0.1572 0.1177 15 FE1 2pz 0.3557 -0.8239 -0.0798 -0.5261 0.6668 0.0862 -0.6674 1.1219 0.8425 -1.5506 16 FE1 2pz 0.1953 0.0260 -0.0330 -0.3354 0.1409 0.1739 -0.3332 0.1567 0.1930 -0.2139 17 FE1 3d0 0.0400 -0.0372 -0.0062 -0.0587 0.0466 -0.0002 -0.0177 0.0749 0.0385 -0.0730 18 FE1 3d0 -0.1381 0.0900 0.0288 0.2249 -0.1932 -0.0140 0.1204 -0.3394 -0.1686 0.3577 19 FE1 3d0 0.0563 0.2414 -0.0429 -0.2652 0.4208 0.3361 0.0571 0.4337 0.1340 -0.2728 20 FE1 3d1+ -0.0215 -0.0426 -0.0253 -0.0672 0.1746 0.0235 0.0548 -0.0766 -0.0051 -0.0100 21 FE1 3d1+ 0.0563 0.1092 0.1056 0.2775 -0.7652 0.0334 -0.2716 0.3827 -0.0640 0.0274 22 FE1 3d1+ -0.0174 -0.0825 0.0559 -0.2772 0.7168 0.3091 0.0050 0.4888 0.3274 -0.0983 23 FE1 3d2+ 0.0100 0.0856 0.0242 0.0362 -0.0796 0.0165 0.0084 -0.0205 0.0129 -0.0908 24 FE1 3d2+ -0.0290 -0.2336 -0.0919 -0.1530 0.3813 -0.1443 0.0015 0.0088 -0.0169 0.3353 25 FE1 3d2+ 0.0037 0.2003 -0.0557 0.1044 -0.2209 0.1696 0.2753 -0.8280 -0.1461 -1.0121 26 FE1 4f0 0.7608 -0.2909 0.0019 -0.0718 -0.0418 0.0307 -0.0380 -0.0316 -0.0088 0.0081 27 FE1 4f1+ -0.2112 -0.0752 -0.0069 -0.0244 0.0735 -0.0424 0.0416 -0.0508 0.0348 0.0140 28 FE1 4f2+ -0.1100 0.4390 0.0384 0.0471 -0.1230 0.0001 -0.0554 0.1031 -0.0022 0.0370 29 FE1 4f3+ 0.3468 0.1291 0.0093 -0.0117 -0.0576 0.0187 0.0188 -0.0420 -0.0370 0.0402 30 FE2 1s -0.1737 -0.1054 0.0040 -0.0562 -0.0446 -0.0193 -0.0584 0.0497 0.0056 -0.0847 31 FE2 1s -0.7903 -0.4760 0.0203 -0.2865 -0.2166 -0.0880 -0.3390 0.2635 0.0355 -0.4625 32 FE2 1s 0.8334 0.4812 -0.0281 0.4023 0.2580 0.0529 0.6171 -0.3349 -0.0847 0.6484 33 FE2 1s -0.8099 -0.6467 0.1074 -0.4441 -0.7809 -0.4585 -1.7020 0.1048 0.2945 -0.8450 34 FE2 1s 1.0389 -0.0187 -0.2616 -1.5267 1.7316 1.1158 -1.2234 1.3169 1.2074 -1.8216 35 FE2 1s 0.0420 -0.0082 -0.0243 -0.0826 0.1706 0.0887 0.0682 0.0762 0.0468 -0.0288 36 FE2 2px 0.0025 0.0122 -0.0040 0.0007 -0.0021 0.0024 -0.0014 0.0076 0.0031 -0.0001 37 FE2 2px 0.0314 0.1538 0.0644 0.0053 0.0063 0.0453 -0.0312 0.1195 0.0225 -0.0260 38 FE2 2px -0.0453 -0.2129 -0.1584 -0.0119 -0.0050 -0.0718 0.0536 -0.2484 -0.0631 0.0370 39 FE2 2px 0.0720 0.1646 0.7114 -0.0453 0.2661 0.1678 0.1569 1.2421 1.2187 0.1328 40 FE2 2px -0.0217 -0.1093 0.0500 0.0418 -0.1309 0.0631 -0.0347 0.1212 -0.0316 0.0068 41 FE2 2pz 0.0145 0.0101 -0.0024 0.0028 0.0088 0.0021 -0.0033 0.0037 0.0004 -0.0047 42 FE2 2pz 0.1814 0.1347 -0.0276 -0.0813 0.0720 0.0203 -0.0321 0.0604 -0.0030 -0.0700 43 FE2 2pz -0.2530 -0.1951 0.0402 0.1930 -0.1096 -0.0542 0.1128 -0.1285 -0.0101 0.1686 44 FE2 2pz 0.4716 0.2004 -0.0844 -1.0090 0.3437 0.4372 -1.8157 0.5452 0.5837 -1.1449 45 FE2 2pz 0.1973 -0.1205 -0.0894 -0.3843 0.6654 0.3174 -0.0725 0.4330 0.3231 -0.4801 46 FE2 3d0 -0.0266 0.0075 0.0034 0.0478 -0.0027 -0.0402 0.0995 -0.0094 -0.0306 0.0423 47 FE2 3d0 0.0993 -0.0594 -0.0136 -0.1987 0.0178 0.1705 -0.4711 0.0691 0.1794 -0.2207 48 FE2 3d0 0.0469 0.0713 -0.0061 -0.0190 0.0262 -0.2839 0.2887 -0.0334 -0.2887 -0.0427 49 FE2 3d1+ -0.0076 0.0257 -0.0537 -0.0106 0.0199 0.0058 -0.0191 -0.0778 -0.0624 0.0146 50 FE2 3d1+ 0.0146 -0.0788 0.2127 0.0118 0.0078 -0.0388 0.1408 0.2897 0.4023 -0.0267 51 FE2 3d1+ -0.0074 -0.1568 0.2587 0.0386 -0.0365 -0.1421 0.2083 0.2756 0.3826 0.1676 52 FE2 3d2+ -0.0006 0.0404 -0.0173 -0.0194 0.0471 0.0089 -0.0181 -0.0401 0.0077 -0.0240 53 FE2 3d2+ -0.0060 -0.1383 0.0772 0.0589 -0.1368 -0.0398 0.1085 0.1335 0.0370 0.1028 54 FE2 3d2+ 0.0344 0.1213 0.2111 0.0114 -0.0122 0.2022 -0.1616 0.4723 0.6521 -0.2213 55 FE2 4f0 -0.0067 0.0255 0.0518 -0.6022 -0.2089 -0.0574 0.0836 0.0121 -0.0010 -0.0065 56 FE2 4f1+ 0.0002 0.0272 -0.3417 -0.0229 -0.0360 -0.0312 0.0622 0.0196 0.0995 0.0210 57 FE2 4f2+ -0.0015 0.0181 -0.8702 -0.0103 -0.1641 0.0000 0.0642 0.0721 0.1530 -0.0195 58 FE2 4f3+ 0.0589 -0.0587 -0.0646 0.6593 0.2661 0.0646 -0.1113 0.0276 0.0182 -0.0497 59 H1 1s 0.0143 0.0156 0.0099 0.0303 -0.0346 0.0047 0.2258 0.5666 -0.8894 -0.2587 60 H1 1s 0.0428 -0.1227 -0.1796 0.0554 0.1067 0.0594 -0.1084 0.4197 -0.5443 -0.1603 61 H23 1s 0.0005 -0.1070 0.0123 0.0312 -0.0046 -0.3014 0.7124 0.2843 0.3415 -0.5780 62 H23 1s 0.2104 0.1985 0.1030 0.1544 0.5365 0.0434 1.9372 0.4305 0.7115 0.1300 63 O1 1s 0.0683 0.1093 -0.0650 0.2406 -0.2932 0.0012 -0.0854 0.0159 0.1914 0.1298 64 O1 1s 0.1463 0.0693 -0.1914 0.4228 -0.4061 0.0137 -0.0994 0.1198 0.3571 0.3146 65 O1 2px 0.0212 0.0176 -0.0432 0.0565 -0.0184 -0.0195 -0.0129 0.2299 -0.2970 -0.0682 66 O1 2px -0.1289 -0.0393 0.1753 -0.3137 0.2034 0.0373 -0.0709 -0.9207 1.1726 0.3503 67 O1 2px -0.0332 0.0299 -0.0435 -0.1657 0.1993 -0.1629 -0.0602 -0.0251 0.2246 0.4309 68 O1 2pz 0.0388 -0.0243 -0.0843 -0.0323 0.0815 -0.0336 0.1056 -0.2743 -0.1881 0.0199 69 O1 2pz -0.0437 0.0467 0.3405 0.0793 -0.3542 0.1481 -0.4236 1.0877 0.7422 -0.1749 70 O1 2pz 0.1115 0.0426 0.1020 -0.1817 0.2415 0.3623 -0.3527 0.8375 0.5475 -0.1759 71 O1 3d0 -0.0080 0.0788 -0.0398 -0.0016 -0.0927 0.0393 -0.0100 0.2040 -0.3525 -0.0433 72 O1 3d1+ 0.0392 -0.1031 -0.0893 -0.1282 0.2695 -0.0284 0.1044 -0.2528 -0.1495 0.1317 73 O1 3d2+ -0.0111 0.1011 0.0531 0.0524 -0.1135 -0.0396 -0.1055 -0.3310 0.4856 0.1414 74 O23 1s -0.0123 -0.4534 0.0908 0.2100 0.2316 -0.6214 -0.0650 -0.1937 0.1736 -0.0145 75 O23 1s 0.0995 -0.6956 0.2406 0.5299 0.2848 -1.1646 -0.0497 -0.3709 0.3317 -0.1333 76 O23 2px -0.0110 0.0644 0.0457 -0.0442 -0.0319 -0.1571 -0.2905 -0.0304 -0.1138 0.2472 77 O23 2px 0.1125 -0.1640 -0.0683 0.1917 0.2453 0.2395 1.1622 0.2586 0.4611 -0.7364 78 O23 2px 0.0108 -0.0472 -0.0640 0.0339 0.1234 0.1554 0.2094 0.1789 0.5448 -0.0720 79 O23 2py -0.0404 -0.0734 -0.0290 -0.0281 -0.2680 0.2520 -0.5409 -0.1591 -0.2329 -0.0795 80 O23 2py 0.2336 0.0361 0.1303 0.2295 0.9190 -0.9016 2.2409 0.6243 0.9729 0.0897 81 O23 2py 0.0005 -0.3788 0.0069 0.0856 0.1249 0.1122 0.4070 0.0580 0.0312 0.1226 82 O23 2pz 0.0932 -0.1183 0.1025 0.0859 -0.2965 -0.0639 0.1561 0.0466 0.0268 0.1337 83 O23 2pz -0.1853 0.2770 -0.4039 -0.4152 0.9231 0.2115 -0.6559 -0.2614 -0.1222 -0.6191 84 O23 2pz 0.1962 -0.2900 -0.1134 -0.1886 -0.0982 -0.4387 -0.0434 -0.3176 0.0074 -0.9329 85 O23 3d2- -0.0794 -0.1671 -0.1378 -0.0452 0.0424 0.1840 -0.4092 -0.0783 -0.1553 0.2553 86 O23 3d1- -0.1576 -0.0404 -0.1314 -0.0815 0.2832 -0.1423 -0.1480 -0.1477 -0.0645 -0.1215 87 O23 3d0 0.0222 0.1714 0.0277 -0.0822 0.1018 -0.0715 0.2612 0.0524 0.1365 -0.1939 88 O23 3d1+ -0.0852 -0.1131 0.0526 0.0150 -0.0087 0.0325 -0.0493 0.0258 0.0406 -0.0955 89 O23 3d2+ 0.0267 -0.1310 -0.0935 0.0452 -0.1436 -0.0380 0.1433 0.1462 0.0591 -0.0606 90 N12 1s -0.0149 -0.0338 0.0017 0.0067 -0.0295 -0.0001 -0.0042 -0.0219 0.0004 -0.0146 91 N12 2px 0.0113 0.0510 -0.0123 -0.0240 0.0623 0.0573 0.1250 -0.3698 -0.1352 -0.2556 92 N12 2px -0.0271 -0.2392 0.0090 -0.0256 -0.1114 0.0750 -0.0140 -0.0075 -0.0168 -0.1269 93 N12 2py 0.0180 0.0262 0.0005 -0.0278 0.0298 -0.0696 -0.0486 0.0937 -0.0372 0.3621 94 N12 2py -0.0472 -0.3288 -0.0431 -0.2214 0.3094 0.2041 0.0126 -0.0390 0.0964 -0.3442 95 N12 2pz 0.0150 -0.0054 -0.0030 -0.0254 0.0564 0.0244 -0.0421 0.1945 0.0756 -0.1632 96 N12 2pz -0.0847 -0.4274 0.0019 0.0694 -0.1363 -0.1660 0.0034 -0.1688 0.0026 -0.0510 97 N3 1s 0.0053 0.0298 -0.0083 -0.0260 0.0799 -0.0880 -0.0304 0.0065 -0.0060 0.0079 98 N3 2px 0.0113 0.0345 -0.0200 -0.0361 0.1227 -0.2583 -0.0976 0.0214 -0.0004 -0.0535 99 N3 2px -0.0152 0.1324 0.0035 0.1369 -0.2010 0.3026 0.2081 -0.2241 -0.0876 0.1575 100 N3 2pz -0.0391 -0.1156 0.0298 0.0429 -0.1754 0.4704 0.1852 -0.0251 0.0389 0.0853 101 N3 2pz -0.0083 -0.1716 -0.0098 -0.0580 0.1902 -0.7418 -0.2785 0.0421 0.0209 -0.2481 102 N45 1s -0.0069 -0.0156 0.0050 -0.0050 -0.0192 0.0027 -0.0176 -0.0046 0.0073 -0.0092 103 N45 2px -0.0182 0.0222 0.0338 -0.0102 0.0049 0.0228 -0.0537 0.1234 0.1973 -0.1056 104 N45 2px -0.1522 -0.1509 0.0108 0.0519 -0.0482 -0.1453 0.1400 -0.0643 -0.0438 0.1153 105 N45 2py -0.0362 0.0441 -0.0286 -0.0291 0.0351 0.0300 -0.1082 -0.0251 -0.0915 0.0461 106 N45 2py -0.2209 -0.0704 0.0999 0.1093 -0.1523 -0.1053 0.1168 0.0149 0.0487 0.0663 107 N45 2pz 0.0305 -0.0095 0.0176 -0.0258 0.0047 0.0290 -0.1316 0.0465 0.1273 -0.0053 108 N45 2pz 0.1875 0.1570 -0.0714 -0.0466 0.0721 -0.0743 0.0295 -0.0363 -0.1785 0.0047 109 N6 1s -0.0050 -0.0065 -0.0034 -0.0053 -0.0052 0.0008 -0.0064 -0.0053 -0.0073 0.0044 110 N6 2px 0.0188 0.0166 -0.0085 0.0099 -0.0086 -0.0599 0.0899 -0.0137 -0.0440 0.0927 111 N6 2px 0.1634 0.1601 0.0534 -0.0615 0.1181 0.0689 -0.0564 0.1570 0.2489 -0.0071 112 N6 2pz 0.0115 0.0332 -0.0317 -0.0325 0.0367 0.1000 -0.1635 -0.0129 -0.0502 -0.1143 113 N6 2pz 0.1068 0.1358 0.0522 -0.0217 0.0631 -0.0169 0.0363 0.0431 0.0547 -0.0817 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 1 FE1 1s -0.1199 -0.0849 0.0854 -0.1677 0.0279 -0.0434 -0.0890 -0.0711 -0.0309 0.1053 2 FE1 1s -0.6686 -0.4813 0.4713 -0.9468 0.1610 -0.2502 -0.5108 -0.4387 -0.1857 0.6596 3 FE1 1s 1.0089 0.7440 -0.6500 1.3934 -0.2495 0.3466 0.6775 0.6800 0.2413 -1.1189 4 FE1 1s -2.2104 -1.2600 0.8435 -3.1806 0.7420 -0.9543 -2.5992 -1.4698 -1.4948 2.2689 5 FE1 1s -1.8064 -0.2181 1.1104 -0.6313 0.6932 -2.1013 1.9646 3.6208 -0.2072 0.1035 6 FE1 1s -0.1759 0.0752 0.1767 -0.3012 0.1640 -0.2920 -0.0937 0.2835 -0.1299 0.1562 7 FE1 2px 0.0012 0.0006 0.0007 0.0031 -0.0008 -0.0001 -0.0003 -0.0015 0.0061 -0.0026 8 FE1 2px 0.0054 -0.0122 -0.0275 0.1102 -0.0199 -0.1422 0.0711 0.0848 -0.1049 0.0066 9 FE1 2px -0.0317 0.0302 0.0699 -0.2197 0.0355 0.2755 -0.1272 -0.2085 0.2038 -0.0196 10 FE1 2px 0.6838 -0.3411 -0.4614 0.9160 0.1380 -0.6755 0.2790 1.2202 -0.8700 0.3581 11 FE1 2px 0.0762 -0.0987 0.0561 0.2124 0.1122 -0.3530 0.0738 -0.2084 -0.5964 -0.0919 12 FE1 2pz 0.0044 0.0022 -0.0038 0.0041 -0.0008 0.0003 0.0003 0.0011 -0.0024 0.0044 13 FE1 2pz 0.0883 0.0486 -0.0811 0.0737 0.0136 0.0705 -0.0330 -0.0341 0.0076 -0.1443 14 FE1 2pz -0.2264 -0.1434 0.1836 -0.2120 -0.0058 -0.1506 0.0721 0.0458 0.0034 0.3824 15 FE1 2pz 1.9885 0.8707 -0.9623 1.8277 -0.5133 1.0891 0.2148 -0.6306 0.3288 -2.5184 16 FE1 2pz 0.6626 -0.2897 -0.4861 0.4863 -0.5738 0.6109 -0.4636 -0.6392 0.0737 -0.1856 17 FE1 3d0 0.0692 0.0599 -0.0062 0.0286 0.0067 -0.0010 -0.0059 -0.0120 0.0087 -0.0011 18 FE1 3d0 -0.3655 -0.1966 0.0586 -0.1558 0.0150 -0.0443 -0.0213 0.0904 -0.0982 0.0352 19 FE1 3d0 -0.2390 0.2783 0.4791 -0.8570 0.4826 -0.5065 0.0394 0.1865 0.3137 1.1418 20 FE1 3d1+ 0.0098 0.0055 -0.0555 0.0047 -0.0175 0.0066 0.0345 0.0312 -0.0045 0.0423 21 FE1 3d1+ -0.0551 0.0373 0.2853 0.0107 0.0248 -0.1405 -0.1793 -0.1759 0.0688 -0.2303 22 FE1 3d1+ -0.3547 0.5478 -0.0087 -0.8331 -0.3329 0.3402 0.8463 -0.6236 0.0812 0.3157 23 FE1 3d2+ -0.0041 0.0459 0.0073 -0.0477 -0.0118 -0.0095 -0.0102 -0.0219 0.0073 0.0170 24 FE1 3d2+ 0.0198 -0.2126 -0.0850 0.1841 0.0752 0.0951 0.0433 0.1190 -0.0465 -0.0535 25 FE1 3d2+ 0.1580 0.4789 0.0862 -0.4738 -0.1664 -0.2770 0.2132 0.1187 -0.0647 0.3367 26 FE1 4f0 0.0203 -0.0747 -0.0231 -0.0029 -0.0333 0.0243 0.0080 -0.0466 0.0167 0.0444 27 FE1 4f1+ 0.0199 -0.0380 -0.0376 0.0039 0.0196 0.0137 -0.0150 0.0340 -0.0053 0.0045 28 FE1 4f2+ -0.0152 0.0144 0.0478 -0.0142 -0.0063 -0.0125 0.0019 -0.0548 0.0084 -0.0030 29 FE1 4f3+ -0.0445 -0.0630 0.0246 -0.0400 -0.0034 -0.0046 0.0263 -0.0107 0.0200 0.0675 30 FE2 1s 0.1286 -0.0897 -0.0764 0.0747 -0.0850 0.0684 0.0296 -0.1084 0.0237 0.0542 31 FE2 1s 0.7099 -0.5054 -0.4300 0.4108 -0.4776 0.4030 0.1797 -0.6680 0.1496 0.3424 32 FE2 1s -1.0217 0.7633 0.6432 -0.5361 0.6556 -0.5923 -0.3122 1.0447 -0.2843 -0.5643 33 FE2 1s 2.1055 -1.4588 -2.0504 1.5123 -1.4982 1.6108 -0.2046 -2.5378 -0.2278 1.0513 34 FE2 1s 1.8016 0.3993 -0.7025 0.8461 -0.4712 1.8249 -0.2453 -1.9749 1.5654 -0.3063 35 FE2 1s 0.1087 0.0980 -0.0778 0.2078 -0.1465 0.3472 0.1013 -0.2316 0.3068 -0.1981 36 FE2 2px -0.0057 0.0019 -0.0025 -0.0031 -0.0016 -0.0034 0.0010 -0.0007 0.0006 0.0010 37 FE2 2px -0.1227 0.0460 -0.0527 -0.0802 -0.0550 0.0859 0.0055 0.0309 0.0357 -0.0658 38 FE2 2px 0.2451 -0.0896 0.1305 0.1706 0.1212 -0.1782 -0.0040 -0.0865 -0.0717 0.1220 39 FE2 2px -1.0657 0.1226 -0.9258 -0.9694 -0.3571 1.0887 0.1473 0.3672 0.2691 -0.3067 40 FE2 2px -0.0019 0.0887 0.0107 -0.0761 -0.0783 0.4351 -0.0095 -0.0083 0.0162 -0.2425 41 FE2 2pz 0.0058 -0.0045 -0.0007 0.0012 -0.0017 -0.0002 0.0022 0.0003 0.0012 0.0004 42 FE2 2pz 0.1055 -0.0531 -0.0117 0.0471 -0.0755 0.0550 0.0529 -0.0950 0.0765 0.0274 43 FE2 2pz -0.2460 0.1360 0.0523 -0.0983 0.1555 -0.1370 -0.1418 0.2403 -0.1993 -0.0892 44 FE2 2pz 1.9013 -0.7547 -1.1825 0.9510 -0.7797 1.2311 0.7147 -1.6755 1.0847 -0.0240 45 FE2 2pz 0.3672 0.4671 -0.1103 0.3443 -0.0011 0.7815 0.3416 -0.7768 0.8787 -0.3143 46 FE2 3d0 -0.0677 0.0427 0.0367 0.0019 0.0081 0.0070 0.0071 -0.0125 -0.0005 0.0164 47 FE2 3d0 0.3683 -0.1285 -0.2198 0.0694 -0.0495 0.0068 -0.0355 0.0160 0.0047 -0.1499 48 FE2 3d0 -0.0119 -0.0020 -0.0094 0.5210 -0.1982 0.8550 1.0055 -0.5720 0.8033 0.1770 49 FE2 3d1+ 0.1121 0.0078 0.0940 0.0207 0.0752 -0.1261 0.0444 -0.0830 0.0629 -0.0870 50 FE2 3d1+ -0.4344 -0.1005 -0.4320 -0.0948 -0.2550 0.5612 -0.1726 0.3688 -0.3189 0.4211 51 FE2 3d1+ 0.2195 0.4896 -0.4669 -0.9125 -0.0882 -0.3852 0.3128 0.0736 0.6419 -0.5360 52 FE2 3d2+ -0.0111 -0.0533 0.0627 0.1003 0.0680 -0.0943 0.0118 -0.0701 0.0454 -0.0406 53 FE2 3d2+ 0.0692 0.1833 -0.2908 -0.4127 -0.2419 0.3842 -0.0370 0.3151 -0.2005 0.1806 54 FE2 3d2+ -0.9710 -0.4944 0.1465 0.7033 0.0710 -0.1727 -0.1203 -0.3000 0.0427 0.0109 55 FE2 4f0 -0.0016 0.1011 0.0017 0.0650 0.0169 0.0223 0.0074 0.0323 -0.0035 -0.0619 56 FE2 4f1+ -0.0076 -0.0093 -0.0812 -0.0549 -0.0049 0.0195 0.0091 0.0252 -0.0025 0.0056 57 FE2 4f2+ -0.1118 -0.0194 -0.1171 -0.0324 -0.0230 0.0176 0.0066 0.0473 -0.0213 0.0059 58 FE2 4f3+ 0.0623 -0.0888 -0.0174 -0.0217 -0.0253 0.0062 0.0379 -0.0446 0.0402 0.0402 59 H1 1s -0.0351 -0.2618 -0.5441 -0.0805 0.3337 -0.1595 0.0023 0.2290 0.1495 -0.1452 60 H1 1s -0.2516 0.8730 1.2223 0.5698 -1.6802 -0.3994 -0.0836 0.0399 -0.3007 -0.6479 61 H23 1s 0.3691 -0.6910 0.8863 -0.1576 -0.1473 0.0798 0.4355 0.6339 0.1903 -0.1002 62 H23 1s 0.7157 0.2671 -0.4907 0.7253 0.3062 -0.1189 -0.9250 -0.6146 -0.8659 -1.1627 63 O1 1s 0.2927 0.4850 0.3637 0.2306 0.8388 0.0716 -0.0491 -0.4224 -0.1830 -0.5328 64 O1 1s 0.6139 0.8957 0.6276 0.4285 1.7264 0.2729 -0.1396 -0.8438 -0.4386 -1.0871 65 O1 2px -0.0390 0.2527 0.2560 0.1509 -0.3003 -0.1564 -0.0773 0.0396 -0.0364 -0.2333 66 O1 2px 0.0446 -0.9738 -0.8812 -0.6634 0.7422 0.7240 0.3091 -0.1803 0.1394 1.2854 67 O1 2px 0.2329 -0.2902 -0.2521 -0.3401 0.1728 0.3320 -0.3938 -0.3251 0.0589 0.7451 68 O1 2pz 0.0414 -0.0214 0.0701 0.0618 0.0214 0.1586 -0.0209 0.0171 0.0886 0.0111 69 O1 2pz -0.0780 0.1272 -0.3792 -0.1980 -0.2237 -0.1792 0.0835 -0.1348 -0.1646 -0.1315 70 O1 2pz -0.2301 -0.2002 -0.0739 0.1872 -0.1156 1.7058 -0.7382 -0.3390 0.8560 0.0440 71 O1 3d0 0.0345 -0.0726 -0.0046 -0.0204 0.0399 -0.1024 0.0326 -0.0058 0.1614 -0.0162 72 O1 3d1+ -0.0466 -0.0642 0.1656 0.0058 0.1763 -0.3400 0.0128 0.0173 -0.0723 0.0216 73 O1 3d2+ 0.1068 0.1461 0.2191 0.0563 0.0566 -0.0430 0.0051 -0.0203 0.0616 -0.0917 74 O23 1s -0.5243 1.2226 -0.8002 0.3702 0.0312 0.0625 -0.2687 1.4328 -0.4025 -0.7396 75 O23 1s -0.9731 2.4092 -1.4897 0.8140 -0.0451 -0.0685 -0.6217 3.3407 -0.8032 -1.8247 76 O23 2px 0.0608 -0.0433 -0.0923 -0.1009 -0.0770 -0.0954 -0.1153 0.0804 0.3309 0.2707 77 O23 2px -0.0616 0.2948 0.3492 0.4541 0.1540 0.3066 0.2341 0.0749 -1.1808 -1.1840 78 O23 2px 0.1454 0.1696 0.4509 0.2453 0.0748 -0.4458 -0.3544 0.2483 1.2868 0.5335 79 O23 2py -0.2439 -0.0787 0.1027 -0.1492 0.0246 0.0151 0.2843 -0.2654 0.0537 0.1868 80 O23 2py 0.8524 0.4904 -0.3615 0.7236 -0.1037 0.0168 -0.9787 1.6018 -0.5088 -1.3080 81 O23 2py 0.2915 0.1351 0.0366 0.0631 0.4524 0.2126 0.9148 0.4584 -0.3008 -1.6017 82 O23 2pz -0.2052 -0.0295 -0.0346 0.0075 -0.0729 -0.0156 0.0189 -0.0336 -0.0988 0.1671 83 O23 2pz 1.1756 0.0496 -0.0561 0.4668 0.1605 0.0507 0.1406 0.0363 0.4316 -0.7147 84 O23 2pz 1.1206 0.2221 -0.5416 0.3215 -0.2896 -0.9956 -0.1181 -0.6663 -1.0843 1.6625 85 O23 3d2- -0.2059 0.4242 -0.2355 0.0783 0.0543 0.0576 -0.0205 -0.0628 -0.0381 -0.0043 86 O23 3d1- 0.3570 -0.1097 -0.1123 0.4770 -0.0283 -0.0594 0.1862 -0.1286 0.0371 -0.0831 87 O23 3d0 0.0518 -0.3041 0.1888 -0.0933 -0.0494 0.0666 0.2481 0.1411 0.0730 0.0931 88 O23 3d1+ 0.2045 0.0389 -0.0996 0.0931 -0.0699 0.0360 0.1046 -0.0695 0.0609 -0.0408 89 O23 3d2+ 0.2094 -0.2213 0.3759 -0.0654 0.0037 -0.0127 0.0052 -0.1816 0.0748 0.0599 90 N12 1s -0.0176 -0.0036 0.0152 -0.0168 0.0049 -0.0151 0.0071 -0.0044 0.0093 -0.0043 91 N12 2px -0.0368 -0.0089 -0.1852 -0.0970 -0.2431 -0.0754 -0.2685 -0.1793 0.2753 -0.1599 92 N12 2px 0.0747 -0.0836 -0.0749 -0.0078 0.0071 -0.2937 -0.6515 -0.2254 0.1644 -0.1582 93 N12 2py -0.0687 -0.2955 0.0690 0.0708 -0.0642 0.2120 0.1789 0.0790 -0.1265 -0.4032 94 N12 2py 0.0331 0.1010 0.1053 -0.4458 0.0154 0.1016 0.0313 -0.1396 -0.1027 -0.0108 95 N12 2pz 0.1144 0.2991 0.0099 0.0744 0.1707 -0.1427 0.1403 0.0368 -0.0807 0.5101 96 N12 2pz 0.0370 0.0133 -0.0787 0.2885 0.1797 -0.0361 -0.3613 -0.1069 -0.0989 0.1840 97 N3 1s -0.0396 -0.0106 -0.0029 -0.0370 0.0047 0.0188 0.0198 -0.0363 -0.0193 0.0244 98 N3 2px -0.0586 -0.0035 0.0144 -0.0700 0.0368 0.0377 -0.0302 -0.0806 -0.0142 -0.0267 99 N3 2px 0.1308 0.0648 -0.0423 0.1753 -0.1272 -0.0160 0.0997 0.2903 0.1111 -0.0515 100 N3 2pz 0.1102 -0.0005 -0.0207 0.0983 -0.0438 -0.0297 -0.0425 0.1186 0.0789 -0.0297 101 N3 2pz -0.3115 0.0214 0.0657 -0.4763 0.0404 0.2802 -0.0210 -0.6679 -0.2169 -0.0997 102 N45 1s 0.0148 -0.0089 -0.0024 0.0075 -0.0101 0.0027 0.0148 -0.0006 0.0039 0.0051 103 N45 2px -0.3005 -0.1925 -0.2195 0.1039 -0.1689 -0.3505 -0.0344 -0.0274 0.2393 -0.0895 104 N45 2px 0.0534 0.0732 -0.1967 -0.1485 -0.1506 -0.1979 0.1421 -0.1140 0.5808 -0.2172 105 N45 2py 0.3537 -0.0354 0.0191 -0.3319 -0.0914 0.0275 0.0166 0.1554 -0.4182 -0.0368 106 N45 2py -0.2517 -0.2530 -0.0011 0.1900 -0.1259 0.0848 0.2469 -0.2115 -0.3133 0.1073 107 N45 2pz 0.2017 -0.1440 -0.2068 -0.2810 -0.2469 -0.2674 0.0811 0.0621 -0.2068 -0.1488 108 N45 2pz -0.0168 -0.2299 0.0861 0.0886 -0.1984 0.2126 0.1458 -0.0280 -0.2194 0.1372 109 N6 1s 0.0139 -0.0060 -0.0105 0.0067 -0.0060 0.0061 0.0113 -0.0104 0.0107 -0.0125 110 N6 2px 0.0319 0.1368 -0.0631 -0.0914 -0.0685 0.0204 0.2118 -0.1899 0.0420 -0.0208 111 N6 2px -0.1059 0.0032 -0.0649 -0.1024 0.0197 -0.2756 0.0997 -0.0832 0.1057 -0.2415 112 N6 2pz 0.0163 -0.1517 0.1248 0.1683 0.0972 0.1200 -0.2922 0.2259 -0.1030 0.0891 113 N6 2pz -0.0498 -0.0208 0.0027 -0.0566 0.0342 -0.0058 -0.0839 0.1809 0.2168 0.0340 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.0431 -0.0393 0.0427 0.0022 0.0403 -0.0244 0.0315 0.0233 -0.0225 -0.0076 2 FE1 1s 0.2720 -0.2516 0.2728 0.0187 0.2751 -0.1738 0.2243 0.2056 -0.1836 -0.0480 3 FE1 1s -0.4504 0.3583 -0.4460 -0.0118 -0.4321 0.2827 -0.3647 -0.3090 0.3508 0.0694 4 FE1 1s 0.8428 -1.8710 1.1930 1.3653 1.2399 1.2824 0.6295 1.4996 -1.6948 -0.4175 5 FE1 1s -3.6549 -2.2124 -0.7070 -1.9303 -4.4693 4.3629 -0.3401 -15.2319 3.5139 3.8345 6 FE1 1s 0.0359 -0.1249 -0.0670 0.0280 -0.1548 0.2182 -0.0071 -0.6714 -0.4759 0.6084 7 FE1 2px 0.0021 0.0054 -0.0012 0.0006 -0.0026 0.0044 -0.0036 -0.0096 -0.0027 -0.0008 8 FE1 2px -0.0167 -0.1170 0.0010 -0.0407 0.0277 -0.0521 0.0160 0.0452 0.0111 0.0201 9 FE1 2px 0.0243 0.2819 0.0001 0.1060 -0.0676 0.1253 -0.0368 -0.1061 -0.0265 -0.0443 10 FE1 2px -0.1243 -1.5372 -0.7085 -0.6166 0.1663 -0.7076 0.5534 0.5666 0.0216 0.4735 11 FE1 2px -0.1333 -0.0377 0.0161 -0.5154 -0.2781 -0.2355 0.3005 0.3573 0.1728 0.0542 12 FE1 2pz 0.0005 -0.0005 0.0013 -0.0007 -0.0045 0.0059 -0.0002 -0.0252 -0.0209 -0.0122 13 FE1 2pz -0.0325 -0.0019 -0.0179 0.0344 0.0314 -0.0021 -0.0070 0.1132 0.0870 -0.0084 14 FE1 2pz 0.0894 -0.0032 0.0580 -0.0832 -0.0464 -0.0247 0.0363 -0.2799 -0.2363 0.0234 15 FE1 2pz -1.0169 0.3231 -0.3319 -0.2427 0.0428 -0.5487 -0.0034 1.5129 2.8112 -0.5129 16 FE1 2pz 0.5044 0.2365 0.1911 0.7320 1.0348 -0.5917 -0.0200 3.4263 -0.1129 -2.2077 17 FE1 3d0 -0.0041 -0.0187 -0.0037 0.0047 0.0155 -0.0578 0.0186 -0.0064 -0.0472 -0.0018 18 FE1 3d0 0.0828 0.0994 0.0084 -0.0359 -0.0885 0.3649 -0.1229 0.0223 0.2149 0.0642 19 FE1 3d0 0.6692 -0.0314 0.0587 0.7333 0.4682 -2.5640 0.6465 0.1085 -4.0500 -0.8023 20 FE1 3d1+ 0.0019 -0.0029 0.0171 0.0161 -0.0465 0.0105 -0.0132 -0.0002 0.0031 -0.0299 21 FE1 3d1+ -0.0162 0.0385 -0.0562 -0.0451 0.2997 -0.0644 0.0275 -0.0214 -0.0181 0.1538 22 FE1 3d1+ -0.2309 1.0969 1.2008 1.3981 -1.6172 0.3936 -0.3642 0.1919 -0.0786 0.3531 23 FE1 3d2+ -0.0046 0.0022 0.0137 0.0467 -0.0390 -0.0240 -0.0403 0.0110 0.0133 0.0245 24 FE1 3d2+ 0.0313 0.0018 -0.1011 -0.2921 0.1826 0.1588 0.2459 -0.0667 -0.0752 -0.1669 25 FE1 3d2+ 0.0630 -0.8400 0.8452 1.2838 -1.3646 -1.0011 -1.2420 0.6209 0.4632 0.8218 26 FE1 4f0 -0.0047 -0.0161 0.0262 -0.0062 0.0159 0.0101 0.0061 0.0106 0.0247 -0.0065 27 FE1 4f1+ -0.0030 -0.0294 -0.0163 -0.0259 0.0155 -0.0178 0.0013 0.0028 -0.0001 0.0139 28 FE1 4f2+ -0.0134 0.0562 -0.0009 0.0338 -0.0137 0.0197 -0.0011 -0.0038 0.0017 -0.0024 29 FE1 4f3+ 0.0187 0.0052 0.0137 -0.0228 0.0053 -0.0308 0.0107 -0.0229 -0.0170 0.0024 30 FE2 1s -0.0637 -0.0790 0.0563 0.0140 0.0214 -0.0036 0.0375 -0.0473 0.0220 -0.0014 31 FE2 1s -0.4061 -0.5116 0.3653 0.0973 0.1434 -0.0136 0.2749 -0.3929 0.1947 0.0988 32 FE2 1s 0.6899 0.8151 -0.5627 -0.1168 -0.2440 0.0629 -0.4550 0.6212 -0.3611 -0.1437 33 FE2 1s -1.4055 -2.4607 1.6234 1.4712 0.9991 1.9859 1.1132 -0.8532 1.7610 0.4763 34 FE2 1s 3.6712 3.7174 -0.2872 0.7438 3.8507 -5.7584 -0.2340 14.8397 -3.8745 -4.9711 35 FE2 1s -0.0829 0.0774 0.0667 0.2222 0.3464 -0.2177 0.1635 0.7921 0.7049 0.0097 36 FE2 2px -0.0023 -0.0004 -0.0075 0.0008 -0.0055 -0.0050 0.0062 0.0062 0.0077 0.0082 37 FE2 2px 0.0137 0.0552 0.1745 -0.0267 0.0786 0.0367 -0.0434 -0.0269 -0.0228 -0.0048 38 FE2 2px -0.0047 -0.1305 -0.3799 0.0684 -0.1751 -0.0785 0.0900 0.0617 0.0515 0.0205 39 FE2 2px -0.2378 1.0574 1.5403 -0.3414 0.6065 0.6265 -0.1116 -0.4045 -0.2505 -0.1900 40 FE2 2px 0.2261 0.1232 0.2864 -0.4551 0.1233 0.2718 0.0033 -0.4425 -0.4825 -0.4643 41 FE2 2pz -0.0002 0.0000 0.0002 0.0006 -0.0030 0.0064 -0.0015 -0.0180 -0.0097 0.0533 42 FE2 2pz -0.0564 -0.0229 0.0246 -0.0321 0.0443 -0.0837 0.0277 0.0628 0.0512 -0.0610 43 FE2 2pz 0.1613 0.0760 -0.0692 0.0778 -0.1152 0.2175 -0.0874 -0.1436 -0.1473 0.1874 44 FE2 2pz -1.5047 -0.8194 0.5124 -0.0407 0.9267 -0.4619 0.6900 1.3475 2.3727 -1.1441 45 FE2 2pz 0.4199 0.8525 -0.0639 0.1372 1.1311 -1.7109 0.3406 3.5046 0.4612 -0.2754 46 FE2 3d0 0.0119 0.0131 0.0104 0.0000 0.0078 -0.0297 0.0325 -0.0312 0.0388 -0.0029 47 FE2 3d0 -0.1244 -0.0953 -0.0595 -0.0006 -0.0313 0.1854 -0.1928 0.2350 -0.1880 -0.0004 48 FE2 3d0 -0.4773 0.1057 0.4346 -0.0499 0.4257 -1.3113 1.7677 -1.9248 4.0826 -0.2909 49 FE2 3d1+ 0.0638 -0.0099 0.1016 0.0314 0.0032 0.0194 -0.0110 -0.0098 -0.0057 0.0044 50 FE2 3d1+ -0.3326 0.0922 -0.4766 -0.1557 0.0161 -0.0682 0.0497 0.0281 0.0205 -0.0542 51 FE2 3d1+ -0.1785 0.7493 2.4853 -0.1225 -0.8908 0.3952 0.5410 0.2433 -0.2861 0.1517 52 FE2 3d2+ 0.0510 -0.0082 0.0252 0.0465 0.0446 -0.0069 -0.0698 -0.0287 0.0086 -0.0061 53 FE2 3d2+ -0.2573 0.0616 -0.0686 -0.2495 -0.2609 0.0503 0.4090 0.1576 -0.0614 0.0208 54 FE2 3d2+ 0.2247 0.1253 -0.3255 0.6229 1.8632 -0.3156 -1.9915 -0.8122 0.2903 -0.3202 55 FE2 4f0 0.0242 0.0379 -0.0213 0.0137 -0.0037 -0.0101 0.0017 0.0031 0.0341 0.0116 56 FE2 4f1+ -0.0156 0.0189 0.0383 -0.0126 0.0029 0.0004 -0.0022 0.0014 -0.0011 0.0026 57 FE2 4f2+ -0.0372 0.0291 0.0566 -0.0268 0.0314 -0.0014 -0.0039 -0.0043 -0.0018 -0.0073 58 FE2 4f3+ -0.0446 -0.0186 0.0117 -0.0320 0.0098 -0.0487 0.0136 0.0008 0.0098 -0.0169 59 H1 1s 0.0137 -0.0202 0.0282 0.1369 0.0514 0.0774 -0.4703 0.1211 0.0945 0.2250 60 H1 1s 0.1636 0.2999 -0.0177 -0.7662 -0.2894 -0.1313 0.0448 -0.0650 -0.1703 -0.4779 61 H23 1s -0.1557 0.0464 -0.2843 0.3208 0.1463 0.9143 0.2707 0.4151 -0.0363 -0.0301 62 H23 1s 0.3664 1.1086 -0.4491 -2.1593 -1.7714 -1.4812 -1.6203 -0.6949 0.0529 0.4572 63 O1 1s 0.2619 0.3704 -0.5765 0.7930 -0.3149 0.3231 0.3428 -0.0679 -0.0295 -0.0899 64 O1 1s 0.4938 0.8858 -1.4896 1.7479 -0.8507 0.9308 0.6600 -0.0372 -0.0310 -0.0912 65 O1 2px 0.0683 0.0349 -0.0085 0.0333 -0.0261 0.0476 -0.1552 0.0306 0.0140 0.0486 66 O1 2px -0.3702 -0.3066 0.1901 -0.2520 0.2387 -0.3301 0.8680 -0.1877 -0.0916 -0.2415 67 O1 2px -0.1631 -0.4977 0.0084 0.9833 0.3215 0.3760 0.7850 -0.0572 0.0302 0.2358 68 O1 2pz 0.3394 -0.1018 -0.0275 -0.0197 0.0058 -0.0006 -0.0241 0.0377 -0.0469 0.0003 69 O1 2pz -1.2519 0.4660 0.2010 0.0819 0.0134 0.0634 0.0603 -0.2060 0.2071 -0.0185 70 O1 2pz 2.7663 0.5738 -0.4879 -0.1002 2.0910 -0.4669 -0.9528 1.9217 -3.4704 -1.4298 71 O1 3d0 0.0122 0.0612 -0.0007 -0.0692 -0.0192 -0.0402 0.0100 -0.0128 0.0013 0.0004 72 O1 3d1+ 0.0577 -0.0431 0.0063 0.0199 -0.0109 -0.0020 -0.0083 -0.0181 -0.0324 0.0073 73 O1 3d2+ 0.0309 0.0587 0.0074 -0.0642 -0.0064 -0.0257 0.0507 -0.0097 -0.0055 0.0139 74 O23 1s 0.0976 -0.1404 0.1833 0.6133 0.4344 -0.0491 0.0227 0.0751 0.1166 -0.1809 75 O23 1s 0.2121 -0.4775 0.5707 1.5102 1.1817 0.3694 -0.0893 0.4166 0.2808 -0.3910 76 O23 2px -0.0608 -0.0680 0.1100 0.0432 0.0917 -0.0808 0.0404 0.0017 0.0419 -0.0416 77 O23 2px 0.2155 0.4229 -0.6257 -0.0990 -0.5324 0.4467 -0.4691 0.1174 -0.0978 0.2246 78 O23 2px 0.0423 0.7243 -1.0326 1.1211 -0.9899 -1.1987 -3.1113 -0.1155 1.0004 0.8747 79 O23 2py 0.0023 -0.1174 0.1075 0.1190 0.1659 -0.1052 0.0980 -0.0520 -0.0199 0.0387 80 O23 2py 0.0008 0.6877 -0.6385 -0.6927 -0.8153 0.7475 -0.5206 0.3916 0.0639 -0.0814 81 O23 2py -0.0083 1.6533 -0.9149 -3.1578 -1.3716 -0.1481 0.3058 0.0520 -0.3819 0.9966 82 O23 2pz 0.1000 0.3291 0.0874 0.0683 0.0772 -0.0279 0.0149 0.1394 -0.0560 0.0434 83 O23 2pz -0.5333 -1.4298 -0.3877 -0.1940 -0.2880 0.0066 -0.0225 -0.5346 0.3745 -0.1979 84 O23 2pz 1.9603 2.1300 0.7289 1.4592 0.0429 -2.8941 -0.0413 7.3313 -6.1215 -0.1923 85 O23 3d2- 0.0283 0.1201 -0.1702 0.0466 -0.1327 -0.1557 -0.1493 -0.0318 0.0401 0.0476 86 O23 3d1- -0.0388 -0.0558 -0.0310 0.0214 0.1185 -0.0421 0.0014 0.0497 0.0893 -0.0390 87 O23 3d0 -0.0558 0.0593 -0.0553 -0.0616 0.0012 -0.0608 -0.0246 0.0074 0.0015 0.0161 88 O23 3d1+ -0.0691 0.0222 0.1529 0.0791 -0.1297 -0.0327 0.0286 0.0897 0.0481 0.0300 89 O23 3d2+ 0.0148 0.0102 -0.0997 0.2116 -0.0515 0.0855 -0.0441 0.0031 0.0238 0.0065 90 N12 1s -0.0104 0.0501 -0.0004 -0.0640 -0.0831 0.0225 -0.0328 -0.1969 -0.0387 -0.1516 91 N12 2px -0.3108 0.4904 -0.2264 0.1388 0.1666 0.1810 0.1761 -0.2159 -0.1633 -0.0148 92 N12 2px -0.2154 0.2801 -0.4887 -0.3654 0.8517 -0.2924 0.6237 0.1859 -0.4481 -0.3700 93 N12 2py -0.1270 -0.1793 0.1041 0.1801 -0.2655 -0.2590 -0.0300 0.0261 -0.0100 -0.0947 94 N12 2py 0.1656 -0.4906 0.4512 0.6398 -0.3155 -1.0209 -0.1845 0.6439 -0.6610 0.1578 95 N12 2pz 0.2515 -0.0174 0.0424 -0.2884 0.0358 0.3512 -0.0445 -0.0540 0.2785 -0.0515 96 N12 2pz 0.4854 -0.0288 -0.2003 -0.6909 0.5373 0.5885 -0.2718 0.7065 0.6725 0.4755 97 N3 1s 0.0060 0.0410 0.0178 -0.0090 -0.0389 0.0248 0.0006 0.0059 0.0123 -0.0347 98 N3 2px 0.0098 0.0427 -0.0193 -0.0532 0.0077 -0.0308 0.0097 0.0457 -0.0454 0.2122 99 N3 2px -0.0507 -0.1313 -0.0396 0.0674 -0.0046 0.1740 -0.1137 -0.1061 0.2213 0.9566 100 N3 2pz -0.0167 -0.1045 -0.0280 0.0363 0.1106 -0.0704 -0.0077 -0.0507 0.0121 0.0620 101 N3 2pz 0.0878 0.5102 0.2849 -0.0675 -0.4741 0.3745 -0.1710 0.6063 0.3941 0.6172 102 N45 1s 0.0156 0.0377 -0.0739 -0.0555 -0.0095 -0.0978 0.0130 0.1530 0.0249 -0.3746 103 N45 2px 0.4564 -0.2009 -0.2993 0.0531 -0.4094 0.0316 0.3925 0.1049 0.0237 0.0723 104 N45 2px 0.3661 -0.1382 0.5850 -0.0745 -0.7085 0.1713 0.8816 -0.3431 0.3603 0.0765 105 N45 2py 0.2042 0.2620 -0.0857 0.0629 0.2466 -0.1098 -0.1278 -0.1869 0.0618 -0.0751 106 N45 2py 0.0657 0.1031 -0.0266 0.2600 0.8597 -0.2876 -0.2108 -1.0731 0.9219 0.1945 107 N45 2pz 0.4671 0.1011 -0.1144 0.1512 0.0674 -0.0804 0.0890 -0.3331 0.2687 0.1579 108 N45 2pz 0.7586 0.3206 -0.5487 0.1039 0.5025 -0.7251 0.4565 0.0373 0.5442 -0.7034 109 N6 1s 0.0155 0.0292 0.0407 -0.0225 0.0056 -0.0237 -0.0551 0.0408 -0.0460 -0.2598 110 N6 2px -0.0712 -0.1824 -0.2319 -0.0471 0.0888 0.0533 -0.0380 0.0203 -0.0173 -0.0365 111 N6 2px 0.0910 0.0187 -0.0125 0.0581 0.3634 0.0928 -0.4835 0.3735 -0.4006 -0.0610 112 N6 2pz 0.0174 0.1831 0.1671 0.0241 -0.1652 -0.0486 0.1570 -0.0816 0.0921 0.1501 113 N6 2pz 0.1549 0.4474 0.7002 0.1419 -0.1007 -0.3224 0.3258 0.1627 0.3399 -0.2678 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0046 0.0053 0.0001 0.0046 -0.0024 -0.0006 -0.0033 0.0107 0.0199 0.0177 2 FE1 1s -0.1061 0.0571 -0.0281 -0.0239 -0.0458 -0.0299 -0.0030 -0.0582 -0.0433 -0.0486 3 FE1 1s 0.1901 -0.1211 0.0646 0.0362 0.0810 0.0606 0.0224 0.1256 0.0978 0.1185 4 FE1 1s -0.5009 0.6535 -0.2775 -0.0650 -0.1917 -0.6603 -0.4783 -1.2491 0.3257 -0.6154 5 FE1 1s 2.0608 -0.8229 0.1446 2.6257 4.1943 1.2011 -2.6986 5.1028 1.7849 -3.2688 6 FE1 1s -0.4991 0.0132 0.0691 -0.1650 0.4539 -0.0602 0.0916 0.4330 -0.3030 -0.1558 7 FE1 2px -0.0008 0.0137 0.0056 0.0286 0.0022 -0.0446 0.0103 0.0174 0.0459 0.0201 8 FE1 2px 0.0089 -0.0023 -0.0077 -0.0069 0.0019 0.0011 0.0030 -0.0011 0.0096 0.0009 9 FE1 2px -0.0224 0.0202 0.0287 0.0474 0.0001 -0.0619 0.0048 0.0280 0.0408 0.0291 10 FE1 2px 0.3278 -0.0359 -0.2147 -0.3374 -0.0509 0.0132 0.3923 -0.1183 -0.3071 -0.2026 11 FE1 2px -0.3703 -0.1261 -0.0697 0.4300 0.0323 1.0390 -0.8669 -0.1308 0.7265 -1.1409 12 FE1 2pz 0.0259 0.0293 -0.0055 0.0301 -0.0129 -0.0084 -0.0287 0.0423 0.0515 -0.0428 13 FE1 2pz -0.0237 -0.0226 0.0118 -0.0114 -0.0031 -0.0002 -0.0001 0.0049 0.0162 -0.0093 14 FE1 2pz 0.0777 0.0896 -0.0407 0.0666 -0.0060 -0.0110 -0.0395 0.0356 0.0139 -0.0349 15 FE1 2pz -0.1254 -0.7425 0.2306 -0.3124 -0.0079 0.1630 0.4210 0.0312 -0.4535 0.2894 16 FE1 2pz 1.2413 -0.0601 0.2878 -0.1902 -1.7542 -0.3936 1.2760 -0.9980 0.0541 1.6122 17 FE1 3d0 -0.0006 -0.0020 0.0017 -0.0016 0.0039 0.0000 -0.0046 -0.0054 0.0069 0.0002 18 FE1 3d0 0.0195 0.0089 -0.0198 0.0409 -0.0177 -0.0067 0.0234 0.0529 -0.0676 0.0086 19 FE1 3d0 -1.4388 0.6107 0.2570 -1.3660 -0.2622 0.3314 -0.0675 -1.0264 1.5623 0.1492 20 FE1 3d1+ -0.0156 -0.0189 0.0074 -0.0011 -0.0063 0.0017 -0.0025 -0.0062 -0.0078 -0.0121 21 FE1 3d1+ 0.0826 0.1186 -0.0234 0.0072 0.0280 -0.0273 -0.0187 0.0450 0.0309 0.0662 22 FE1 3d1+ 0.4739 -0.2497 0.2327 0.4225 0.1485 0.5813 0.6221 -0.1909 0.2186 0.2013 23 FE1 3d2+ 0.0159 0.0142 -0.0055 0.0134 0.0030 0.0014 0.0056 0.0047 0.0042 0.0041 24 FE1 3d2+ -0.1166 -0.0893 0.0266 -0.0783 -0.0212 -0.0432 -0.0326 -0.0200 -0.0180 -0.0231 25 FE1 3d2+ 0.6822 0.1241 -0.1068 0.2936 0.1427 1.5445 0.3027 -0.4974 -0.0230 -0.4564 26 FE1 4f0 0.0172 0.0034 -0.0016 0.0081 -0.0001 -0.0044 0.0020 0.0006 0.0017 0.0015 27 FE1 4f1+ 0.0116 0.0009 -0.0027 -0.0112 0.0012 0.0067 0.0046 -0.0034 0.0023 -0.0015 28 FE1 4f2+ 0.0004 -0.0022 0.0103 -0.0041 0.0004 -0.0006 0.0030 -0.0025 0.0042 -0.0027 29 FE1 4f3+ 0.0004 0.0032 0.0001 -0.0034 0.0024 0.0047 0.0023 0.0026 0.0055 0.0057 30 FE2 1s 0.0082 -0.0012 -0.0006 0.0045 -0.0155 0.0051 0.0017 -0.0043 0.0015 0.0170 31 FE2 1s -0.0125 -0.0229 0.0160 0.0127 0.1442 -0.0370 -0.0245 -0.0036 0.0008 -0.0293 32 FE2 1s -0.0107 0.0466 -0.0188 -0.0348 -0.2791 0.0829 0.0643 0.0245 -0.0021 0.0728 33 FE2 1s 0.6276 0.1924 -0.2092 0.7201 0.8227 -0.6097 -0.5926 -0.0198 0.1025 -1.1280 34 FE2 1s -0.6422 0.7971 -0.2856 -1.9227 -5.3421 -0.6429 1.8497 -5.0220 -0.2214 2.8019 35 FE2 1s -0.1114 -0.0857 0.1102 -0.2248 -0.1162 -0.3141 0.6096 -0.3470 -0.4109 0.6028 36 FE2 2px -0.0100 0.0152 0.0018 0.0075 0.0040 -0.0305 0.0332 -0.0186 -0.0059 -0.0378 37 FE2 2px 0.0073 -0.0015 0.0113 0.0013 0.0000 -0.0004 0.0001 -0.0012 -0.0003 -0.0137 38 FE2 2px -0.0214 0.0183 -0.0279 0.0020 0.0047 -0.0383 0.0426 -0.0235 -0.0063 -0.0106 39 FE2 2px 0.0733 -0.0957 0.4442 -0.0839 -0.0655 -0.1871 0.0998 0.1839 0.0016 0.1806 40 FE2 2px 0.2165 -0.5224 -0.5795 -0.0310 -0.1191 -0.2317 -0.4361 -0.2066 -0.0833 0.0590 41 FE2 2pz -0.0532 -0.0056 0.0012 -0.0167 0.0430 0.0159 0.0153 0.0592 -0.0674 -0.0176 42 FE2 2pz 0.0454 -0.0005 -0.0021 0.0053 0.0110 -0.0043 -0.0009 -0.0016 -0.0191 -0.0027 43 FE2 2pz -0.1609 0.0010 0.0113 -0.0344 0.0148 0.0342 0.0264 0.0895 -0.0310 -0.0185 44 FE2 2pz 1.3793 -0.1183 -0.1690 0.5404 -0.1842 -0.3817 -0.1478 -0.5464 0.0715 -0.0884 45 FE2 2pz -0.8021 -0.2816 -0.1450 -0.7191 -0.3700 -0.6373 0.6617 -1.7363 -0.9833 0.8353 46 FE2 3d0 0.0118 0.0017 -0.0042 0.0058 -0.0113 -0.0013 -0.0025 -0.0001 0.0006 -0.0034 47 FE2 3d0 -0.0615 -0.0204 0.0245 -0.0353 0.0376 -0.0063 0.0064 -0.0485 -0.0068 0.0514 48 FE2 3d0 1.3552 -0.2327 -0.0244 0.6421 0.3409 0.2661 0.2994 1.7894 -0.1193 -1.1764 49 FE2 3d1+ 0.0096 0.0126 0.0244 0.0075 0.0025 0.0065 -0.0019 -0.0039 -0.0063 0.0053 50 FE2 3d1+ -0.0605 -0.0871 -0.1338 -0.0618 -0.0226 -0.0584 -0.0074 0.0378 0.0271 -0.0234 51 FE2 3d1+ 0.0638 0.0967 0.3098 0.8916 0.1522 0.5528 0.6020 -0.3609 0.3065 -0.0131 52 FE2 3d2+ 0.0010 0.0111 0.0179 0.0047 -0.0003 -0.0007 -0.0043 -0.0039 -0.0059 0.0032 53 FE2 3d2+ -0.0096 -0.0705 -0.1110 -0.0038 0.0002 0.0042 0.0535 0.0131 0.0484 -0.0230 54 FE2 3d2+ 0.0763 0.1184 0.4489 -0.6409 -0.1720 -0.1853 -1.3135 0.4090 -0.4848 0.2635 55 FE2 4f0 -0.0058 -0.0084 -0.0002 -0.0031 0.0027 0.0034 0.0008 0.0034 -0.0058 0.0009 56 FE2 4f1+ 0.0078 -0.0005 0.0142 -0.0135 -0.0022 -0.0027 -0.0098 0.0041 -0.0032 0.0012 57 FE2 4f2+ -0.0077 -0.0005 0.0017 0.0129 0.0010 0.0082 0.0010 -0.0011 -0.0007 0.0009 58 FE2 4f3+ 0.0106 -0.0009 0.0001 -0.0001 -0.0036 0.0032 0.0034 0.0051 -0.0019 0.0008 59 H1 1s 0.1637 0.1583 0.1648 -0.0282 -0.0453 -0.3103 0.0720 -0.1500 0.1217 -0.3035 60 H1 1s -0.7534 -0.8003 -0.7239 0.1779 0.1838 1.8640 -0.6798 0.6958 -0.7318 1.6351 61 H23 1s -0.1060 -0.0431 -0.3105 0.2042 0.0664 0.1047 -0.3528 -0.0965 0.1233 -0.0800 62 H23 1s 0.0517 -0.2615 1.5335 -0.9736 -0.5499 -0.8158 2.2881 0.5631 -1.0011 0.9408 63 O1 1s 0.0169 0.0320 0.0506 -0.0627 -0.0046 -0.1951 0.2174 0.1087 0.2050 -0.0091 64 O1 1s 0.0792 0.1323 0.2091 -0.2050 -0.0399 -0.8481 0.6938 0.1786 0.6289 -0.2171 65 O1 2px 0.0079 0.0090 0.0297 -0.0139 -0.0043 0.0171 -0.0005 0.0094 -0.0031 0.0177 66 O1 2px 0.0347 0.0226 -0.0941 0.0411 0.0064 -0.2334 0.0336 -0.1219 0.0906 -0.2694 67 O1 2px 0.8947 1.0924 1.0239 -0.3861 -0.2197 -2.4176 1.5157 -0.3945 0.8208 -1.2407 68 O1 2pz -0.0128 0.0077 -0.0099 -0.0084 -0.0131 0.0123 0.0175 -0.0169 -0.0306 -0.0204 69 O1 2pz 0.0433 -0.0447 0.0814 0.0386 0.1028 -0.0784 -0.1200 0.0799 0.2372 0.1642 70 O1 2pz -1.3240 0.3416 0.1509 -1.3674 -1.1671 -0.7894 -0.2695 -1.2345 -0.5199 0.7255 71 O1 3d0 -0.0301 0.0185 0.0000 0.0278 0.0072 -0.0282 0.0169 -0.0048 0.0089 -0.0033 72 O1 3d1+ -0.0151 0.0106 0.0139 -0.0002 -0.0006 0.0086 -0.0101 0.0085 -0.0054 -0.0130 73 O1 3d2+ -0.0325 0.0022 0.0046 0.0085 0.0075 0.0102 0.0119 0.0071 -0.0180 0.0237 74 O23 1s -0.0724 0.0603 0.0573 -0.1589 -0.0181 0.3064 -0.0648 0.1287 0.1487 -0.2036 75 O23 1s -0.1876 0.1754 -0.0227 -0.2155 0.0069 0.9678 -0.5016 0.2340 0.4309 -0.6101 76 O23 2px -0.0661 0.0323 -0.0300 0.0210 0.0283 0.0098 -0.0088 -0.0034 -0.0148 0.0152 77 O23 2px 0.2015 -0.2085 0.1736 -0.2060 -0.1385 0.0033 0.0874 0.0514 0.0041 -0.0044 78 O23 2px -0.1068 0.3644 1.2108 -0.7484 -0.1271 -0.5948 1.7669 0.3928 -1.5439 1.2665 79 O23 2py 0.0821 0.0474 0.0004 -0.0014 0.0252 -0.0122 -0.0450 -0.0279 0.0180 -0.0275 80 O23 2py -0.4477 -0.2891 0.1055 -0.0718 -0.1684 0.0127 0.4052 0.1830 -0.1970 0.2216 81 O23 2py -0.4364 -0.4956 1.1165 -0.8530 -0.2897 -1.5447 2.3768 0.2928 -1.0873 1.1986 82 O23 2pz -0.0400 0.0415 0.0012 0.0126 -0.0186 -0.0041 -0.0044 0.0490 0.0039 -0.0028 83 O23 2pz 0.1783 -0.2442 0.0249 -0.1232 0.1607 0.0194 0.0464 -0.3504 0.0036 0.0549 84 O23 2pz -2.2977 1.4708 -0.2863 -1.0025 -1.7106 0.8599 0.6183 -2.3242 1.1607 0.5648 85 O23 3d2- -0.0114 -0.0324 0.0125 -0.0570 0.0041 0.0145 0.0116 0.0168 -0.0349 0.0337 86 O23 3d1- -0.0227 -0.0038 0.0298 -0.0314 -0.0019 -0.0237 -0.0291 -0.0126 -0.0083 0.0098 87 O23 3d0 0.0174 -0.0210 -0.0158 -0.0263 0.0047 0.0365 -0.0303 0.0006 -0.0130 0.0029 88 O23 3d1+ 0.0330 -0.0027 -0.0047 0.0349 0.0092 0.0464 0.0442 -0.0270 0.0136 -0.0071 89 O23 3d2+ 0.0374 0.0300 0.0151 -0.0085 0.0030 -0.0262 0.0056 0.0000 0.0135 0.0046 90 N12 1s 0.1151 1.1915 -0.5241 -0.2827 -0.1051 0.0881 0.0151 -0.1965 -0.3394 -0.0476 91 N12 2px 0.2625 -0.1401 0.1112 -0.1296 -0.0718 0.3689 0.1104 -0.3084 -0.3930 -0.3549 92 N12 2px -0.8949 0.4237 -0.2185 -0.1797 0.0477 -1.1574 -0.3150 0.6364 0.8622 0.9736 93 N12 2py -0.1637 0.2209 -0.1916 0.2596 -0.0539 -0.3315 -0.1737 0.1831 -0.2178 0.0362 94 N12 2py 0.1305 -0.1572 0.2953 -0.7106 0.0221 1.0653 0.5281 -0.8405 0.5779 -0.1316 95 N12 2pz 0.0681 0.1805 0.0346 -0.3878 0.1013 0.2291 0.2123 -0.0611 0.4789 0.2168 96 N12 2pz -0.1329 -0.1705 -0.3520 0.8135 -0.1898 -0.7498 -0.5056 0.2360 -1.7768 -0.4980 97 N3 1s -0.0317 0.0020 0.0039 -0.0129 -0.0002 0.0370 -0.0352 0.0222 0.0442 -0.0094 98 N3 2px 0.0925 0.0859 -0.1321 0.0475 0.0895 0.0338 0.0264 0.0728 0.1454 0.2257 99 N3 2px 0.9092 0.1032 -0.2326 0.4303 0.1507 0.0304 0.2458 0.2807 -0.2078 0.2031 100 N3 2pz 0.0748 0.0710 -0.0377 -0.0120 0.0397 -0.0048 0.0537 0.0678 0.0831 0.1625 101 N3 2pz 0.1175 -0.0665 -0.2154 0.4236 0.1013 0.2772 -0.1446 -0.0204 -0.1765 -0.2598 102 N45 1s 0.3263 0.3589 0.6449 0.3603 1.0125 0.0232 -0.2009 -0.1318 -0.1081 0.0548 103 N45 2px 0.1816 -0.0157 0.0508 -0.2141 0.0013 -0.0295 -0.3625 0.0763 0.0394 0.0345 104 N45 2px -0.1960 0.0351 0.0022 0.7389 0.2652 0.2719 1.1671 -0.0528 -0.0701 -0.1939 105 N45 2py -0.1498 0.0204 -0.0704 0.3670 0.2040 0.0015 0.1853 -0.4047 0.0337 0.1122 106 N45 2py 0.3838 -0.0028 0.3539 -0.7105 -0.1082 -0.0626 -0.6909 1.3826 -0.2450 -0.4282 107 N45 2pz -0.1369 -0.1176 -0.2349 0.2323 -0.0693 -0.0489 -0.0120 -0.4871 0.0876 0.1607 108 N45 2pz 0.6138 0.2159 0.2172 -0.4286 -0.3289 0.1546 0.0410 1.5338 -0.0847 -0.6563 109 N6 1s 0.2530 -0.3313 -0.6137 -0.2726 0.4477 -0.2319 0.1050 0.0767 0.0308 -0.1317 110 N6 2px -0.1039 0.0707 0.0191 0.1806 -0.0777 0.1420 0.1343 0.1153 0.0664 -0.0942 111 N6 2px 0.0172 0.0507 0.2063 -0.4004 -0.0408 -0.3168 -0.3416 -0.4249 -0.1588 0.4216 112 N6 2pz 0.0794 -0.0454 0.1144 -0.1655 -0.0491 -0.1537 -0.2843 -0.2243 -0.0834 0.1703 113 N6 2pz 0.0947 0.2430 -0.0259 0.5255 -0.0669 0.5309 0.7883 0.6910 0.2902 -0.4932 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0018 -0.0305 0.0282 -0.0285 0.0049 0.0087 0.0079 -0.0457 -0.1311 -0.6618 2 FE1 1s 0.0049 0.0105 0.0034 -0.0035 0.0023 0.0101 -0.0142 -0.0656 -0.1245 -0.6702 3 FE1 1s -0.0090 -0.0467 0.0378 -0.0168 -0.0002 -0.0180 0.0360 0.0844 0.0668 0.4080 4 FE1 1s -0.0025 0.3073 -0.3484 -0.0970 0.0502 0.1199 -0.1025 -0.2921 0.4634 -0.3608 5 FE1 1s -0.8483 -2.9875 -1.9771 1.0131 -0.4340 1.0803 -0.4472 -1.5749 -7.1318 0.6197 6 FE1 1s 0.0139 -0.0603 0.3422 -0.2063 -0.0109 0.2116 0.1583 -0.2125 -1.2389 0.1423 7 FE1 2px -0.0004 0.1208 0.0665 0.6708 0.2217 -0.1604 0.8822 -0.4765 0.0698 -0.0030 8 FE1 2px 0.0011 0.0630 0.0420 0.4394 0.1509 -0.1089 0.6114 -0.3515 0.0587 -0.0029 9 FE1 2px -0.0065 -0.0018 -0.0209 -0.2251 -0.0846 0.0626 -0.3738 0.2489 -0.0540 0.0030 10 FE1 2px 0.2193 -0.6228 -0.2935 0.3223 -0.1741 -0.0867 0.3331 -0.1927 0.2129 -0.0326 11 FE1 2px 0.0207 -1.3100 1.9420 -0.5916 -0.1263 0.1315 0.2071 -0.7702 1.3497 -0.0901 12 FE1 2pz -0.0105 -0.1136 -0.1322 -0.5841 0.1404 -0.1496 0.7866 0.7169 0.0469 0.0056 13 FE1 2pz -0.0020 -0.0592 -0.0805 -0.3864 0.0943 -0.1018 0.5422 0.5179 0.0358 0.0105 14 FE1 2pz -0.0066 0.0018 0.0312 0.2101 -0.0547 0.0647 -0.3286 -0.3512 -0.0316 -0.0203 15 FE1 2pz -0.0285 0.2990 -0.0276 -0.2088 0.1030 -0.3950 0.3643 0.5549 0.1357 -0.0281 16 FE1 2pz 0.0866 1.1228 0.8801 -0.1782 0.1324 -0.4291 -0.1388 0.6199 3.4307 -0.3017 17 FE1 3d0 0.0010 -0.0036 -0.0056 -0.0018 0.0010 -0.0025 0.0025 0.0014 -0.0020 -0.0025 18 FE1 3d0 -0.0031 0.0130 0.0321 -0.0004 -0.0050 0.0460 -0.0034 -0.0151 0.0080 0.0311 19 FE1 3d0 0.0335 0.0011 -0.2896 -0.0286 0.0461 -0.0223 -0.1560 -0.3066 0.1351 0.0053 20 FE1 3d1+ 0.0035 -0.0027 0.0009 0.0055 -0.0053 -0.0009 0.0002 0.0052 -0.0008 -0.0002 21 FE1 3d1+ -0.0209 0.0241 0.0195 0.0196 0.0277 0.0036 -0.0047 0.0187 -0.0092 0.0017 22 FE1 3d1+ 0.0714 0.3920 -0.3639 0.0859 0.0797 -0.0135 -0.1497 0.2839 -0.3431 0.0198 23 FE1 3d2+ 0.0009 0.0051 -0.0031 -0.0005 0.0010 0.0000 -0.0004 -0.0006 -0.0026 0.0005 24 FE1 3d2+ -0.0106 -0.0309 0.0033 -0.0288 -0.0056 0.0012 0.0026 -0.0269 0.0217 -0.0031 25 FE1 3d2+ 0.2137 -0.1559 0.4079 0.1299 -0.0423 -0.0033 0.1334 0.0325 0.1345 0.0012 26 FE1 4f0 -0.0004 0.0008 0.0016 -0.0015 0.0007 -0.0048 -0.0002 -0.0002 0.0011 -0.0054 27 FE1 4f1+ 0.0019 -0.0036 -0.0004 0.0071 -0.0041 -0.0011 0.0016 0.0067 -0.0015 0.0000 28 FE1 4f2+ -0.0014 -0.0015 -0.0006 -0.0026 0.0021 0.0003 -0.0006 -0.0033 0.0024 -0.0003 29 FE1 4f3+ 0.0008 -0.0015 0.0018 -0.0021 0.0000 0.0005 -0.0021 -0.0029 0.0003 -0.0021 30 FE2 1s -0.0067 -0.0042 0.0124 -0.0180 0.0064 -0.0095 0.0127 -0.0128 -0.1894 -1.5703 31 FE2 1s 0.0040 0.0005 0.0000 -0.0062 0.0076 -0.0409 0.0009 -0.0040 -0.1839 -1.6251 32 FE2 1s -0.0127 -0.0107 0.0214 -0.0089 -0.0072 0.0727 0.0106 -0.0164 0.0964 1.0378 33 FE2 1s -0.1597 0.0042 -0.3715 0.0180 0.0032 -0.1836 0.0157 0.0778 -0.2371 -0.9489 34 FE2 1s 0.2474 2.9759 0.6610 -0.4916 0.4680 -1.4591 -0.0276 1.5974 7.6760 -0.2947 35 FE2 1s 0.3287 -0.0623 0.9091 -0.1999 -0.0538 -0.0387 0.1195 0.1086 0.6953 -0.0719 36 FE2 2px -0.0786 -0.1317 0.1030 0.0821 1.1889 0.1198 -0.2532 0.1396 -0.0466 0.0058 37 FE2 2px -0.0177 -0.0628 0.0639 0.0524 0.8196 0.0832 -0.1789 0.1003 -0.0383 0.0042 38 FE2 2px -0.0650 -0.0175 -0.0255 -0.0215 -0.4925 -0.0517 0.1165 -0.0680 0.0350 -0.0030 39 FE2 2px 0.5624 0.1028 -0.5396 -0.0068 0.3996 0.0405 -0.2694 0.1588 -0.1027 -0.0106 40 FE2 2px -0.5688 2.9364 0.4936 -0.3516 0.2708 0.0156 -0.0222 0.3342 -1.5091 0.1674 41 FE2 2pz 0.0033 0.0190 0.0816 -0.0488 0.0770 -1.2137 -0.2312 -0.0367 0.0400 -0.0135 42 FE2 2pz 0.0043 0.0100 0.0519 -0.0322 0.0536 -0.8444 -0.1631 -0.0268 0.0305 -0.0223 43 FE2 2pz -0.0098 -0.0029 -0.0238 0.0183 -0.0337 0.5259 0.1019 0.0133 -0.0257 0.0486 44 FE2 2pz -0.0546 0.0907 -0.0356 -0.1214 0.0661 -0.7714 0.0451 0.2390 0.1085 -0.3265 45 FE2 2pz 0.1818 1.5840 0.5325 -0.0669 0.1217 -0.1894 0.0232 0.9118 3.6576 -0.4570 46 FE2 3d0 -0.0020 0.0010 -0.0020 0.0005 -0.0004 0.0037 -0.0005 -0.0014 0.0007 0.0046 47 FE2 3d0 0.0259 -0.0140 0.0215 -0.0192 0.0060 -0.0247 0.0248 0.0259 -0.0081 -0.0108 48 FE2 3d0 -0.7003 0.3805 -0.3521 0.1950 -0.0356 -0.1638 -0.1242 0.1577 0.0190 -0.2647 49 FE2 3d1+ -0.0112 0.0053 0.0004 0.0022 0.0022 0.0000 0.0022 0.0001 -0.0017 0.0000 50 FE2 3d1+ 0.0806 -0.0216 -0.0137 -0.0203 -0.0162 0.0012 -0.0168 -0.0013 0.0075 -0.0005 51 FE2 3d1+ 0.0312 0.7493 0.0781 -0.0369 0.1505 0.0119 -0.1160 0.2317 -0.3666 0.0311 52 FE2 3d2+ -0.0092 0.0006 -0.0024 -0.0013 0.0017 0.0000 0.0000 -0.0018 -0.0010 0.0002 53 FE2 3d2+ 0.0488 -0.0050 0.0170 0.0042 -0.0161 -0.0009 -0.0032 0.0125 0.0044 -0.0012 54 FE2 3d2+ 0.2010 0.8000 -0.0186 -0.1915 0.2592 0.0486 -0.0356 -0.0341 -0.3075 0.0411 55 FE2 4f0 -0.0001 0.0021 -0.0006 0.0005 0.0005 -0.0058 0.0015 0.0057 0.0019 0.0029 56 FE2 4f1+ -0.0003 -0.0026 -0.0037 -0.0008 -0.0014 0.0000 -0.0018 0.0005 0.0012 -0.0003 57 FE2 4f2+ 0.0015 -0.0008 0.0010 -0.0020 -0.0043 -0.0003 -0.0005 -0.0006 0.0018 -0.0003 58 FE2 4f3+ -0.0015 0.0007 0.0010 0.0000 -0.0004 0.0013 0.0006 -0.0003 -0.0035 -0.0037 59 H1 1s 0.0716 0.0224 -0.1127 0.0148 0.0188 -0.0183 -0.0138 -0.0219 0.0206 -0.0055 60 H1 1s -0.5160 0.1864 1.1847 -0.0761 0.0773 0.1442 0.2029 0.1408 -0.2029 0.1835 61 H23 1s -0.1873 0.0497 -0.0012 0.0088 -0.0271 -0.0127 -0.0300 0.0152 0.0471 0.0001 62 H23 1s 1.2669 -0.6151 -0.1742 -0.0925 -0.0490 0.1023 0.1238 0.0119 -0.2213 0.2432 63 O1 1s -0.1617 -0.0743 -0.0929 0.0054 -0.0431 -0.0032 -0.0231 0.0061 0.0170 0.0456 64 O1 1s -0.3750 -0.2808 -0.4369 0.0150 -0.1850 0.0009 -0.0828 0.0540 0.0855 0.1190 65 O1 2px -0.0152 0.0045 0.0053 0.0220 0.0235 -0.0035 0.0059 0.0006 0.0006 0.0146 66 O1 2px 0.1405 -0.0389 -0.1361 -0.0617 -0.0716 -0.0386 -0.0633 -0.0687 0.0174 -0.1495 67 O1 2px 0.6107 -1.0446 -2.5717 0.5484 -0.1611 -0.2667 -0.3647 0.0023 0.3848 -0.2923 68 O1 2pz -0.0226 -0.0129 -0.0026 -0.0022 -0.0011 -0.0049 0.0053 -0.0003 -0.0061 0.0043 69 O1 2pz 0.1850 0.0835 0.0222 -0.0127 0.0533 -0.0048 -0.0658 0.0720 0.0380 -0.0446 70 O1 2pz -0.3537 0.9910 -0.4732 -0.4194 0.3074 -0.1263 -0.0412 -0.0207 -0.3401 0.1680 71 O1 3d0 -0.0130 0.0047 0.0051 0.0008 0.0001 -0.0060 -0.0063 -0.0067 -0.0004 -0.0019 72 O1 3d1+ -0.0033 -0.0202 0.0077 0.0005 -0.0020 0.0050 0.0003 -0.0073 0.0103 0.0071 73 O1 3d2+ -0.0005 0.0034 0.0059 0.0032 0.0054 0.0015 0.0030 0.0016 -0.0021 0.0094 74 O23 1s -0.0004 0.1471 0.0643 -0.0309 0.0414 0.0191 0.0231 -0.0158 -0.0056 0.1035 75 O23 1s -0.1083 0.5240 0.2445 -0.0935 0.1821 0.1075 0.1299 -0.0084 0.0220 0.2949 76 O23 2px 0.0116 -0.0193 -0.0562 0.0091 0.0163 0.0013 0.0083 -0.0062 0.0013 -0.0153 77 O23 2px -0.0027 0.0722 0.2522 -0.0597 -0.0605 0.0404 0.0152 0.0598 -0.0096 0.1460 78 O23 2px 1.5263 -1.2833 -1.8814 0.4562 -0.0735 0.0073 -0.0028 0.2404 -0.1207 0.1423 79 O23 2py -0.0307 0.0195 0.0341 0.0047 0.0179 0.0048 0.0150 0.0016 -0.0101 -0.0239 80 O23 2py 0.2675 -0.1335 -0.1452 -0.0403 -0.0414 0.0561 0.0258 0.0396 0.0442 0.2392 81 O23 2py 0.9784 -1.0254 -0.1044 0.0300 -0.1565 0.1283 0.1766 0.1471 -0.1992 0.2868 82 O23 2pz 0.0322 -0.0060 0.0054 -0.0075 0.0032 -0.0064 0.0031 0.0019 -0.0025 0.0073 83 O23 2pz -0.1763 -0.0180 -0.0082 0.0230 -0.0432 -0.0590 0.0628 0.0075 0.0480 -0.0830 84 O23 2pz 1.1711 -0.9777 0.6596 -0.1413 -0.1091 -0.2707 0.2669 -0.1591 1.3973 0.1354 85 O23 3d2- 0.0079 -0.0153 -0.0107 0.0060 -0.0129 0.0010 -0.0024 0.0118 -0.0039 0.0163 86 O23 3d1- 0.0053 -0.0195 0.0070 -0.0026 -0.0034 -0.0073 0.0101 -0.0043 0.0123 -0.0154 87 O23 3d0 0.0106 -0.0011 -0.0009 0.0067 -0.0018 -0.0122 -0.0109 -0.0081 -0.0004 -0.0038 88 O23 3d1+ 0.0050 -0.0135 0.0130 0.0054 0.0039 -0.0026 -0.0080 0.0194 0.0035 -0.0084 89 O23 3d2+ -0.0133 -0.0178 -0.0455 0.0075 -0.0092 -0.0032 -0.0083 0.0053 0.0007 -0.0098 90 N12 1s 0.0464 0.0356 0.2297 0.0289 -0.0324 0.0200 -0.0217 0.0230 0.1797 -0.0141 91 N12 2px 0.0665 -0.0308 0.0088 -0.1478 0.0431 0.0121 0.0670 -0.1631 0.0367 -0.0043 92 N12 2px -0.1183 0.0702 -0.3360 0.4124 -0.1049 -0.0738 -0.1938 0.4901 -0.1458 -0.0083 93 N12 2py 0.0158 -0.0125 0.0390 -0.0268 -0.0059 0.0113 0.0072 -0.0148 0.0349 -0.0068 94 N12 2py 0.0147 0.1283 -0.3041 0.1376 0.0435 -0.1143 0.0552 0.1141 -0.1527 -0.0069 95 N12 2pz -0.0626 0.0592 0.1194 0.0661 -0.0142 -0.0176 -0.0155 0.1045 0.0677 -0.0072 96 N12 2pz 0.1614 -0.1290 -0.4755 -0.1122 0.0274 0.0404 0.1577 -0.1986 -0.4505 0.0349 97 N3 1s 0.0189 -0.1013 0.0678 -0.1240 -0.0089 0.0076 0.0370 -0.1055 0.0908 -0.0401 98 N3 2px -0.0939 0.1044 -0.2414 -0.4994 0.1488 0.0259 0.0461 -0.5480 0.1066 0.0135 99 N3 2px 0.0023 -0.0079 0.0902 0.5701 -0.1542 0.0066 -0.0731 0.5916 -0.2269 0.0143 100 N3 2pz -0.0334 0.0581 -0.1183 -0.2747 0.0720 0.0113 0.0240 -0.2662 0.0777 -0.0054 101 N3 2pz 0.0070 -0.1528 0.2886 0.1728 -0.0718 0.0215 0.0086 0.2362 -0.1464 0.0132 102 N45 1s 0.0576 0.1131 0.0621 -0.0427 0.0028 -0.0339 0.0028 -0.0067 -0.2212 0.0174 103 N45 2px 0.6277 0.2300 0.0369 -0.0395 0.0700 0.0159 -0.0026 0.0006 -0.0491 0.0026 104 N45 2px -1.4814 -0.7793 -0.2930 0.2275 -0.2569 0.0019 -0.0248 0.0450 0.2781 -0.0950 105 N45 2py -0.0026 -0.0616 0.0216 -0.0071 -0.0106 -0.0010 0.0081 0.0059 -0.0486 0.0042 106 N45 2py -0.0032 0.1858 -0.2261 0.0874 0.0871 0.1159 -0.0790 -0.0183 0.2536 -0.1383 107 N45 2pz 0.3940 0.0124 -0.0299 0.0068 0.0170 -0.0244 -0.0088 0.0331 0.0878 -0.0110 108 N45 2pz -1.1128 0.1155 0.0392 -0.0541 -0.0747 -0.0391 0.0269 -0.1610 -0.5572 0.1183 109 N6 1s 0.1294 -0.2783 0.0139 0.0170 -0.0121 -0.0187 0.0110 -0.0392 0.0051 -0.0042 110 N6 2px 0.1460 0.1569 -0.0150 -0.0048 0.0252 -0.0001 -0.0156 0.0183 -0.0153 0.0016 111 N6 2px -0.1723 -0.6175 -0.0032 -0.0125 -0.0278 -0.0540 0.0423 -0.0823 0.0960 0.0541 112 N6 2pz -0.2154 -0.0395 0.0316 -0.0007 -0.0044 -0.0134 0.0089 0.0063 0.0276 -0.0010 113 N6 2pz 0.4154 -0.1130 -0.1988 0.0473 0.0303 -0.0130 -0.0642 -0.0249 -0.1119 0.0298 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5837 0.0098 -0.0669 2 FE1 1s -1.6478 -0.0009 -0.0833 3 FE1 1s 1.0642 0.0263 0.0729 4 FE1 1s -1.0565 -0.2062 -0.4113 5 FE1 1s 1.1076 1.2039 7.0750 6 FE1 1s -0.1581 0.2632 4.9501 7 FE1 2px 0.0006 -0.0093 0.0022 8 FE1 2px 0.0000 -0.0093 0.0017 9 FE1 2px 0.0011 0.0037 -0.0013 10 FE1 2px -0.0174 -0.0026 0.0429 11 FE1 2px 0.0241 0.8978 0.1643 12 FE1 2pz 0.0009 0.0475 -0.0154 13 FE1 2pz 0.0117 0.0535 -0.0143 14 FE1 2pz -0.0413 -0.0710 0.0177 15 FE1 2pz 0.4785 0.3579 -0.1678 16 FE1 2pz -0.1200 -0.3431 -3.8606 17 FE1 3d0 0.0097 0.0031 0.0010 18 FE1 3d0 -0.0526 -0.0154 -0.0029 19 FE1 3d0 -0.3353 -0.1569 -0.2246 20 FE1 3d1+ -0.0002 -0.0056 0.0004 21 FE1 3d1+ -0.0004 0.0457 -0.0033 22 FE1 3d1+ 0.0129 -0.5562 0.0043 23 FE1 3d2+ 0.0002 0.0037 0.0003 24 FE1 3d2+ 0.0002 -0.0313 -0.0025 25 FE1 3d2+ -0.0109 0.3732 0.0546 26 FE1 4f0 0.0010 0.0011 0.0001 27 FE1 4f1+ -0.0002 -0.0002 0.0001 28 FE1 4f2+ 0.0002 -0.0013 0.0002 29 FE1 4f3+ -0.0035 -0.0006 -0.0006 30 FE2 1s 0.6840 0.0664 0.0225 31 FE2 1s 0.7269 0.0854 0.0342 32 FE2 1s -0.4893 -0.0753 -0.0394 33 FE2 1s 0.5516 0.0998 0.3582 34 FE2 1s -0.9975 -1.2154 -7.0801 35 FE2 1s 0.1924 -0.2120 -4.9185 36 FE2 2px 0.0027 -0.0362 -0.0054 37 FE2 2px 0.0024 -0.0342 -0.0045 38 FE2 2px -0.0024 0.0380 0.0038 39 FE2 2px 0.0069 -0.3285 0.0122 40 FE2 2px 0.0027 -0.5704 -0.2984 41 FE2 2pz -0.0046 -0.0019 0.0024 42 FE2 2pz 0.0006 -0.0008 0.0015 43 FE2 2pz -0.0163 -0.0019 0.0024 44 FE2 2pz 0.3650 0.0910 -0.1145 45 FE2 2pz -0.1568 -0.4177 -3.9407 46 FE2 3d0 -0.0089 -0.0026 -0.0009 47 FE2 3d0 0.0590 0.0188 0.0050 48 FE2 3d0 0.2573 0.1775 0.1455 49 FE2 3d1+ 0.0000 0.0017 0.0000 50 FE2 3d1+ 0.0002 -0.0176 -0.0011 51 FE2 3d1+ 0.0037 -0.3098 -0.0273 52 FE2 3d2+ 0.0001 0.0038 0.0000 53 FE2 3d2+ -0.0006 -0.0288 0.0008 54 FE2 3d2+ 0.0053 0.0798 -0.0898 55 FE2 4f0 0.0043 0.0023 0.0001 56 FE2 4f1+ 0.0001 -0.0013 0.0003 57 FE2 4f2+ 0.0001 0.0004 0.0008 58 FE2 4f3+ 0.0014 0.0003 0.0003 59 H1 1s -0.0030 0.0035 0.0034 60 H1 1s 0.0648 0.1871 -0.0336 61 H23 1s -0.0001 -0.0264 -0.0090 62 H23 1s 0.0854 0.0822 0.0841 63 O1 1s 0.0230 -0.0444 0.0006 64 O1 1s 0.0619 -0.1671 0.0119 65 O1 2px 0.0051 0.0128 -0.0005 66 O1 2px -0.0546 -0.0955 0.0048 67 O1 2px -0.0980 -0.4564 0.0951 68 O1 2pz -0.0092 0.0024 -0.0028 69 O1 2pz 0.1012 -0.0012 0.0156 70 O1 2pz -0.3061 -0.5826 -0.7263 71 O1 3d0 -0.0007 0.0021 -0.0002 72 O1 3d1+ -0.0207 0.0001 0.0044 73 O1 3d2+ 0.0033 0.0061 0.0000 74 O23 1s 0.0383 0.0579 -0.0131 75 O23 1s 0.1075 0.2022 -0.0517 76 O23 2px -0.0059 -0.0085 0.0005 77 O23 2px 0.0558 0.0438 -0.0040 78 O23 2px 0.0421 -0.0135 0.1467 79 O23 2py -0.0084 0.0023 0.0002 80 O23 2py 0.0875 0.0026 0.0078 81 O23 2py 0.1147 -0.2080 0.1163 82 O23 2pz -0.0166 -0.0095 -0.0041 83 O23 2pz 0.1872 0.0958 0.0195 84 O23 2pz -0.5991 -0.2449 -1.0127 85 O23 3d2- 0.0067 -0.0017 0.0011 86 O23 3d1- 0.0354 0.0061 -0.0051 87 O23 3d0 -0.0010 -0.0094 0.0002 88 O23 3d1+ 0.0200 0.0063 0.0010 89 O23 3d2+ -0.0038 0.0017 0.0010 90 N12 1s -0.0222 0.0599 0.0060 91 N12 2px -0.0072 0.0099 0.0151 92 N12 2px -0.0481 -0.0695 -0.1141 93 N12 2py -0.0012 0.0053 0.0308 94 N12 2py -0.1080 -0.0287 -0.1654 95 N12 2pz 0.0035 0.0183 -0.0205 96 N12 2pz -0.0636 -0.0662 0.1774 97 N3 1s 0.0097 -1.0164 0.0526 98 N3 2px 0.0167 0.1660 -0.0302 99 N3 2px 0.0543 -0.2688 0.1117 100 N3 2pz 0.0091 -0.1132 -0.0059 101 N3 2pz -0.0222 0.0412 0.1229 102 N45 1s 0.0241 -0.0074 -0.0070 103 N45 2px 0.0020 0.0009 -0.0209 104 N45 2px 0.0229 -0.0277 0.1304 105 N45 2py 0.0010 -0.0179 -0.0149 106 N45 2py 0.0524 0.1479 0.1085 107 N45 2pz -0.0024 0.0008 -0.0015 108 N45 2pz -0.0165 0.0251 0.1169 109 N6 1s 0.0110 0.0292 0.0163 110 N6 2px -0.0015 -0.0095 0.0066 111 N6 2px -0.0263 0.0382 -0.0349 112 N6 2pz 0.0003 -0.0086 -0.0126 113 N6 2pz -0.0111 0.0228 0.1289 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9915 1.9906 1.9894 1.9872 1.9868 1.9862 1.9817 1.9774 1.9756 1.9732 1 FE1 2py -0.0054 -0.0962 -0.0096 -0.0271 0.0110 0.0429 0.0051 -0.0125 -0.0106 -0.0022 2 FE1 2py -0.0357 -0.6347 -0.0639 -0.1812 0.0737 0.2879 0.0347 -0.0851 -0.0724 -0.0155 3 FE1 2py -0.0181 -0.3393 -0.0342 -0.0963 0.0333 0.1812 0.0166 -0.0369 -0.0355 -0.0036 4 FE1 2py -0.0136 -0.0317 0.0203 0.0255 0.0383 -0.0461 -0.0138 0.0356 0.0072 0.0232 5 FE1 2py 0.0108 -0.0927 0.0138 0.0081 -0.0527 -0.2398 -0.0079 -0.0304 0.0019 -0.0102 6 FE1 3d2- -0.0181 0.0308 -0.6448 -0.0207 0.0194 -0.1144 0.0235 0.0031 -0.0715 -0.0531 7 FE1 3d2- -0.0066 0.0005 -0.2324 -0.0078 0.0040 -0.0727 0.0060 -0.0121 -0.0257 -0.0100 8 FE1 3d2- -0.0219 -0.0191 -0.0046 0.0285 0.0661 -0.0615 0.0144 0.0125 -0.0291 -0.0208 9 FE1 3d1- 0.0152 -0.0380 0.5286 0.0051 -0.0095 0.0101 -0.0039 -0.0713 0.0022 0.0524 10 FE1 3d1- 0.0067 -0.0327 0.1995 0.0016 -0.0072 -0.0483 0.0033 -0.0374 -0.0008 0.0092 11 FE1 3d1- 0.0085 -0.0779 0.0077 0.0089 -0.0690 -0.2042 0.0064 -0.0452 -0.0016 -0.0210 12 FE1 4f3- -0.0002 -0.0041 0.0016 -0.0008 0.0002 0.0014 0.0000 -0.0003 0.0001 0.0009 13 FE1 4f2- -0.0001 0.0003 -0.0009 0.0008 -0.0003 -0.0006 0.0001 0.0015 0.0009 -0.0016 14 FE1 4f1- -0.0004 -0.0033 -0.0012 -0.0004 0.0002 0.0012 -0.0003 -0.0005 0.0011 -0.0002 15 FE2 2py -0.0993 0.0082 0.0047 -0.0308 -0.0364 -0.0027 0.0014 0.0119 -0.0110 -0.0010 16 FE2 2py -0.6562 0.0543 0.0315 -0.2063 -0.2449 -0.0180 0.0093 0.0814 -0.0754 -0.0068 17 FE2 2py -0.3450 0.0300 0.0143 -0.1111 -0.1538 -0.0031 0.0065 0.0327 -0.0350 0.0001 18 FE2 2py -0.0278 -0.0118 -0.0014 0.0153 0.0221 -0.0419 0.0088 -0.0409 0.0171 0.0104 19 FE2 2py -0.0863 0.0228 0.0085 0.0666 0.2531 0.0357 -0.0047 0.0376 -0.0099 -0.0263 20 FE2 3d2- -0.0036 -0.0060 0.0096 0.0073 0.0051 0.0094 -0.6668 -0.0725 -0.1424 -0.1549 21 FE2 3d2- -0.0098 0.0005 0.0035 0.0098 0.0355 0.0075 -0.2362 -0.0101 -0.0567 -0.0449 22 FE2 3d2- -0.0291 -0.0341 0.0071 0.0377 0.0617 -0.0953 -0.0284 -0.0110 -0.0251 0.0004 23 FE2 3d1- 0.0119 -0.0061 -0.0005 -0.0080 -0.0826 0.0110 -0.4599 -0.1165 -0.0368 -0.1219 24 FE2 3d1- 0.0192 -0.0045 -0.0044 -0.0143 -0.0825 0.0029 -0.1569 -0.0625 -0.0013 -0.0388 25 FE2 3d1- 0.0530 -0.0318 -0.0087 -0.0525 -0.1819 -0.0791 -0.0063 -0.0571 0.0180 0.0280 26 FE2 4f3- 0.0001 0.0000 0.0000 -0.0002 -0.0005 0.0000 0.0010 0.0000 0.0004 0.0010 27 FE2 4f2- -0.0093 0.0008 0.0003 -0.0036 -0.0037 -0.0004 -0.0006 0.0018 -0.0019 0.0015 28 FE2 4f1- 0.0044 -0.0005 -0.0006 0.0016 0.0011 0.0002 -0.0016 -0.0004 0.0015 -0.0004 29 H23 1s 0.0008 0.0079 0.0091 -0.1422 0.0759 -0.0401 -0.0300 0.0207 0.2875 -0.0656 30 H23 1s 0.0366 0.0428 -0.0031 -0.0387 -0.1119 0.1324 0.0236 0.0096 0.0457 0.0011 31 O1 2py -0.0173 -0.0142 -0.0247 0.0194 -0.0020 -0.0024 -0.1109 -0.0403 0.1090 0.5690 32 O1 2py -0.0101 -0.0089 -0.0100 0.0125 -0.0136 0.0137 -0.0810 -0.0315 0.0927 0.4797 33 O1 2py 0.0429 0.0424 -0.0120 -0.0457 -0.1165 0.1283 -0.0066 -0.0111 0.0379 0.1266 34 O1 3d2- 0.0007 0.0007 0.0013 -0.0003 -0.0001 0.0003 0.0010 -0.0001 -0.0003 0.0041 35 O1 3d1- 0.0004 -0.0007 -0.0011 -0.0001 -0.0003 -0.0006 0.0011 0.0002 0.0002 0.0003 36 O23 1s -0.1002 -0.1069 -0.0311 0.5859 -0.2253 0.1316 0.0159 0.0047 0.1140 -0.0662 37 O23 1s 0.1414 0.1537 0.0221 -0.7075 0.1685 -0.0622 -0.0299 -0.0220 -0.1495 0.1550 38 O23 2px 0.0305 0.0150 0.0504 0.0321 -0.0443 0.0306 0.0699 0.0132 -0.3594 0.0760 39 O23 2px 0.0277 0.0212 0.0331 0.0045 -0.0404 0.0346 0.0526 0.0071 -0.2825 0.0625 40 O23 2px -0.0011 -0.0080 0.0020 0.0212 -0.0062 -0.0159 0.0158 -0.0010 -0.0505 0.0097 41 O23 2py 0.0327 0.0250 -0.0131 0.0693 -0.0482 0.0135 0.0524 -0.0541 -0.6543 0.1647 42 O23 2py 0.0405 0.0407 -0.0148 0.0125 -0.0704 0.0512 0.0480 -0.0446 -0.5203 0.1357 43 O23 2py 0.0718 0.0733 -0.0252 -0.0461 -0.2053 0.2160 0.0336 -0.0106 -0.0672 0.0243 44 O23 2pz -0.0769 0.0870 -0.0158 0.0065 0.0781 0.0319 0.1152 -0.8682 0.0437 -0.0527 45 O23 2pz -0.0677 0.0813 -0.0065 0.0166 0.1015 0.0670 0.0811 -0.6455 0.0277 -0.0405 46 O23 2pz 0.0503 -0.0944 0.0046 -0.0255 -0.1931 -0.2354 -0.0217 -0.1143 0.0086 0.0308 47 O23 3d2- 0.0034 0.0041 0.0032 -0.0215 0.0089 -0.0041 -0.0004 0.0024 0.0171 -0.0029 48 O23 3d1- -0.0019 0.0033 -0.0005 0.0001 0.0029 0.0030 0.0003 0.0012 0.0016 0.0000 49 O23 3d0 0.0014 0.0010 -0.0037 0.0064 -0.0052 0.0030 -0.0019 -0.0004 -0.0176 0.0042 50 O23 3d1+ -0.0020 0.0027 0.0024 0.0006 0.0027 0.0034 -0.0028 0.0000 0.0009 -0.0006 51 O23 3d2+ -0.0010 -0.0018 0.0010 0.0133 -0.0057 0.0031 0.0040 -0.0008 -0.0115 -0.0004 52 N12 1s -0.0026 -0.0493 0.0097 0.0112 -0.0054 -0.1271 0.0030 -0.0138 -0.0056 -0.0076 53 N12 2px 0.0076 0.1230 -0.0331 -0.0320 0.0126 0.3218 -0.0076 0.0319 0.0133 0.0192 54 N12 2px 0.0100 0.1185 -0.0126 -0.0343 0.0002 0.3170 -0.0101 0.0266 0.0197 0.0180 55 N12 2py 0.0134 0.2081 -0.0413 -0.0537 0.0207 0.5502 -0.0134 0.0568 0.0240 0.0312 56 N12 2py 0.0159 0.2588 -0.0432 -0.0681 0.0308 0.6763 -0.0142 0.0607 0.0251 0.0396 57 N12 2pz 0.0114 0.1739 -0.0286 -0.0450 0.0170 0.4600 -0.0106 0.0449 0.0194 0.0223 58 N12 2pz 0.0090 0.1998 -0.0345 -0.0491 0.0397 0.5259 -0.0105 0.0614 0.0176 0.0390 59 N3 2py 0.0000 -0.0032 0.0126 0.0024 -0.0011 -0.0023 -0.0006 0.0017 0.0017 0.0012 60 N3 2py -0.0020 0.0257 -0.0004 -0.0004 0.0161 0.0695 0.0004 0.0097 -0.0031 0.0041 61 N45 1s -0.0447 0.0036 0.0055 0.0377 0.1249 -0.0011 -0.0073 0.0188 -0.0119 -0.0059 62 N45 2px 0.1087 -0.0078 -0.0140 -0.0965 -0.3117 0.0048 0.0094 -0.0446 0.0275 0.0131 63 N45 2px 0.1133 0.0003 -0.0139 -0.1022 -0.3152 0.0272 0.0309 -0.0349 0.0303 0.0075 64 N45 2py 0.1841 -0.0130 -0.0241 -0.1640 -0.5290 0.0080 0.0314 -0.0767 0.0497 0.0228 65 N45 2py 0.2433 -0.0172 -0.0300 -0.2158 -0.6836 0.0084 0.0388 -0.0858 0.0551 0.0305 66 N45 2pz -0.1534 0.0106 0.0201 0.1363 0.4383 -0.0068 -0.0321 0.0597 -0.0409 -0.0167 67 N45 2pz -0.1671 0.0217 0.0245 0.1507 0.4939 0.0211 -0.0136 0.0845 -0.0426 -0.0444 68 N6 2py -0.0016 0.0003 0.0001 0.0012 0.0041 0.0000 0.0077 0.0001 0.0016 0.0021 69 N6 2py 0.0219 -0.0086 -0.0029 -0.0184 -0.0654 -0.0192 -0.0052 -0.0115 0.0005 0.0080 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.9983 0.9981 0.9981 0.0208 0.0170 0.0157 0.0132 0.0114 0.0111 0.0084 1 FE1 2py 0.0008 0.0008 -0.0049 -0.0090 0.0031 -0.0114 -0.0006 -0.0234 0.0191 0.0310 2 FE1 2py 0.0056 0.0054 -0.0352 -0.0725 0.0268 -0.0954 -0.0052 -0.2034 0.1672 0.2795 3 FE1 2py 0.0069 -0.0013 -0.0112 0.0226 -0.0007 0.0353 -0.0005 0.1102 -0.0750 -0.1883 4 FE1 2py -0.0125 0.0107 0.0996 0.1060 -0.0538 0.1417 0.0274 0.3031 -0.3192 -0.2101 5 FE1 2py -0.0588 0.0199 0.1782 0.0167 0.0120 -0.0379 0.0358 -0.0708 -0.0380 -0.0774 6 FE1 3d2- 0.5586 0.0473 0.0513 -0.1596 -0.0156 0.0900 0.0829 0.3573 0.2803 -0.1573 7 FE1 3d2- 0.1742 0.0137 0.0058 0.1850 0.0182 -0.1018 -0.1025 -0.5748 -0.5173 0.2454 8 FE1 3d2- -0.0364 0.0191 -0.0120 -0.0477 0.0229 -0.0195 -0.0146 -0.1015 -0.0094 0.0806 9 FE1 3d1- 0.6884 -0.0721 -0.0540 0.1506 0.0808 -0.0707 0.0008 -0.1965 -0.2975 -0.2394 10 FE1 3d1- 0.2187 -0.0206 -0.0130 -0.1638 -0.1345 0.1382 0.0107 0.3850 0.4883 0.4040 11 FE1 3d1- -0.0999 -0.0076 -0.1272 -0.0347 0.0435 -0.0627 -0.0122 -0.0518 0.1355 -0.0868 12 FE1 4f3- -0.0013 0.0010 0.0005 0.0042 -0.0013 0.0020 -0.0029 0.0063 -0.0016 0.0011 13 FE1 4f2- -0.0011 0.0006 -0.0016 -0.0070 0.0035 -0.0023 0.0030 -0.0064 -0.0031 -0.0024 14 FE1 4f1- 0.0000 -0.0001 0.0000 0.0029 -0.0021 -0.0022 0.0036 -0.0016 0.0071 -0.0090 15 FE2 2py 0.0000 0.0006 -0.0016 -0.0105 0.0052 0.0118 0.0138 0.0038 -0.0232 0.0430 16 FE2 2py 0.0000 0.0045 -0.0117 -0.0853 0.0435 0.0983 0.1183 0.0347 -0.2049 0.3918 17 FE2 2py 0.0005 -0.0002 -0.0022 0.0293 -0.0029 -0.0331 -0.0615 -0.0166 0.1108 -0.2740 18 FE2 2py -0.0234 0.0009 0.0199 0.1039 -0.0191 -0.1165 -0.1990 -0.1227 0.3643 -0.4614 19 FE2 2py 0.0101 0.0030 -0.0442 -0.0611 -0.0031 -0.0300 0.0290 0.0059 -0.0076 -0.0629 20 FE2 3d2- 0.0017 0.0523 -0.0180 -0.2164 0.1597 0.2269 -0.6200 -0.0382 -0.0462 -0.0900 21 FE2 3d2- 0.0033 0.0159 -0.0109 0.2156 0.0625 0.2319 0.6232 -0.2867 0.3143 -0.0280 22 FE2 3d2- -0.0424 0.0145 -0.0056 0.0362 0.0272 0.0294 0.0454 -0.0387 -0.0010 0.0539 23 FE2 3d1- 0.0029 0.0375 0.0219 -0.0949 -0.2767 -0.5755 0.0336 0.3638 -0.2815 0.1688 24 FE2 3d1- -0.0005 0.0108 0.0160 0.1641 -0.0048 0.0163 0.5275 -0.1657 0.1856 -0.0571 25 FE2 3d1- -0.0397 -0.0059 -0.0534 0.1028 -0.0080 -0.0524 -0.0493 -0.0448 0.1495 -0.1154 26 FE2 4f3- 0.0000 0.0009 -0.0001 0.0027 -0.0004 0.0006 -0.0030 0.0038 0.0000 0.0056 27 FE2 4f2- -0.0002 -0.0005 -0.0001 0.0051 -0.0012 0.0031 -0.0062 -0.0004 0.0011 0.0001 28 FE2 4f1- 0.0000 0.0000 0.0002 0.0025 0.0004 0.0007 0.0033 0.0025 -0.0130 -0.0061 29 H23 1s 0.0356 -0.0035 -0.0404 -0.0981 -0.5620 0.2312 -0.1022 -0.1384 0.0089 0.0779 30 H23 1s 0.0713 -0.0103 -0.0821 -0.0837 -0.4808 0.2034 -0.1024 -0.0885 -0.0050 0.1446 31 O1 2py 0.0003 0.0404 -0.0217 -0.7582 0.0625 -0.0807 0.2602 -0.2595 -0.0929 -0.2759 32 O1 2py 0.0048 0.0275 -0.0134 0.4538 -0.0544 0.0621 -0.3020 0.3504 0.1225 0.3623 33 O1 2py 0.0448 -0.0113 -0.0206 0.2538 -0.0275 0.0454 -0.1688 0.2048 0.0730 0.2698 34 O1 3d2- 0.0000 0.0012 -0.0013 -0.0121 0.0051 0.0031 -0.0449 0.0675 0.0305 0.1115 35 O1 3d1- 0.0003 -0.0001 0.0001 -0.0009 0.0015 -0.0063 -0.0374 -0.0062 -0.0893 0.0156 36 O23 1s 0.0835 -0.0007 -0.0924 -0.1958 -0.2980 0.3347 -0.0785 -0.3883 0.0818 0.7824 37 O23 1s -0.1257 0.0054 0.3007 0.1988 0.1320 -0.0017 -0.0696 -0.1107 0.0497 0.0913 38 O23 2px -0.0185 0.8343 -0.1113 0.2109 -0.5396 0.1062 0.0336 -0.1516 -0.0620 -0.3464 39 O23 2px -0.0338 0.5694 -0.1040 0.0033 0.1904 -0.0126 0.0208 0.0258 0.0025 0.1985 40 O23 2px -0.0238 0.0517 0.2329 -0.0146 0.0336 -0.0182 -0.0754 -0.0526 -0.0179 0.1320 41 O23 2py -0.0963 -0.4735 -0.0382 -0.0290 -0.9252 0.1837 -0.0200 -0.0507 -0.1055 -0.3600 42 O23 2py -0.0930 -0.3316 -0.0533 -0.0252 0.2960 -0.0466 -0.0133 0.0009 0.0653 0.2559 43 O23 2py 0.0393 -0.0110 0.2556 -0.0479 0.0322 0.0166 -0.0711 -0.1379 0.0069 0.2981 44 O23 2pz -0.1158 0.0443 0.0725 -0.0481 0.1624 0.7863 0.2822 0.4538 -0.6661 -0.0223 45 O23 2pz -0.1067 0.0367 0.0949 0.0268 -0.1040 -0.5478 -0.1792 -0.3770 0.5718 -0.0603 46 O23 2pz -0.1057 -0.0094 -0.1580 0.1323 -0.0121 -0.0732 0.0000 0.0128 0.0590 -0.0253 47 O23 3d2- 0.0061 -0.0052 0.0000 -0.0366 -0.0715 0.0652 -0.0583 -0.0396 0.0330 0.1354 48 O23 3d1- 0.0068 -0.0003 0.0008 -0.0007 -0.0200 -0.0262 0.0071 0.0118 -0.0409 0.0487 49 O23 3d0 -0.0002 -0.0006 -0.0068 0.0287 0.0571 0.0019 0.0579 -0.0723 -0.0248 0.0813 50 O23 3d1+ 0.0034 -0.0004 0.0035 0.0049 -0.0114 -0.0112 0.0420 0.0080 0.0601 0.0042 51 O23 3d2+ -0.0039 -0.0074 -0.0015 -0.0139 0.0578 -0.0443 0.0156 0.0580 -0.0051 -0.0456 52 N12 1s -0.0218 0.0049 -0.0174 -0.0173 0.0032 -0.0143 0.0078 -0.0346 0.0245 0.0328 53 N12 2px 0.0660 -0.0147 -0.0035 0.0471 -0.0055 0.0262 -0.0183 0.0544 -0.0678 -0.0329 54 N12 2px 0.0935 -0.0215 0.0014 0.0135 -0.0323 0.0332 -0.0093 0.0525 0.0103 0.0421 55 N12 2py 0.1145 -0.0235 0.0647 0.0609 -0.0230 0.0593 -0.0225 0.1268 -0.0849 -0.0681 56 N12 2py 0.2088 -0.0271 0.0985 0.0251 -0.0658 0.0576 -0.0348 0.0167 0.0096 0.2376 57 N12 2pz 0.0947 -0.0196 0.0458 0.0334 -0.0199 0.0468 -0.0118 0.1110 -0.0415 -0.0530 58 N12 2pz 0.1676 -0.0168 0.0957 0.0433 -0.0576 0.0645 -0.0197 0.0437 -0.0430 0.1829 59 N3 2py 0.0102 0.0226 0.3291 -0.0209 -0.0765 0.0126 -0.0152 -0.1078 0.0162 0.0504 60 N3 2py 0.0458 0.0504 0.7066 -0.0226 -0.1240 -0.0039 -0.0404 -0.2820 -0.0239 0.1606 61 N45 1s 0.0014 0.0042 -0.0035 -0.0149 -0.0120 -0.0216 0.0466 0.0182 -0.0474 0.0531 62 N45 2px -0.0020 -0.0103 0.0001 0.0417 0.0266 0.0587 -0.0661 -0.0478 0.1088 -0.0986 63 N45 2px 0.0086 -0.0150 0.0047 -0.0091 0.0012 0.0140 -0.0470 0.0031 0.0252 -0.0341 64 N45 2py -0.0041 -0.0197 0.0079 0.0510 0.0404 0.0754 -0.1726 -0.0693 0.1702 -0.1869 65 N45 2py -0.0052 -0.0222 0.0189 0.0364 0.0195 0.0439 -0.0708 -0.0203 0.0538 0.0238 66 N45 2pz 0.0028 0.0161 -0.0014 -0.0244 -0.0354 -0.0644 0.1559 0.0487 -0.1189 0.1475 67 N45 2pz 0.0163 0.0199 0.0226 -0.1078 -0.0128 -0.0231 0.0835 0.0319 -0.1111 0.0410 68 N6 2py -0.0002 0.0003 0.0041 -0.0071 -0.0033 -0.0123 -0.0345 0.0104 -0.0083 -0.0047 69 N6 2py -0.0100 0.0011 0.0023 0.0215 0.0071 0.0098 0.0017 -0.0150 0.0061 0.0371 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0064 0.0054 0.0048 0.0038 0.0037 0.0036 0.0034 0.0031 0.0031 0.0029 1 FE1 2py 0.0433 0.0452 -0.0175 -0.0121 0.0162 -0.0333 0.0059 0.0076 0.0100 0.0051 2 FE1 2py 0.4060 0.4333 -0.1738 -0.1246 0.1635 -0.3453 0.0615 0.0835 0.1090 0.0611 3 FE1 2py -0.3387 -0.3948 0.1625 0.1488 -0.1878 0.3972 -0.0751 -0.0998 -0.1332 -0.0664 4 FE1 2py -0.5043 -0.6693 0.1967 -0.1721 0.3401 0.3241 -0.0327 0.2839 0.1462 0.3222 5 FE1 2py 0.0849 -0.2091 -0.0310 -0.1294 -0.1394 -0.1651 -0.0468 -0.0566 0.0154 -0.0764 6 FE1 3d2- 0.2781 -0.0957 -0.0875 0.0299 0.0149 -0.0186 -0.0186 0.0599 0.0731 0.0297 7 FE1 3d2- -0.5777 0.2825 0.2419 -0.0303 0.0377 0.1191 0.0391 -0.1610 -0.2107 -0.0959 8 FE1 3d2- 0.0870 0.0441 -0.0016 0.1041 -0.0746 -0.0275 -0.0903 0.2142 0.1794 0.1158 9 FE1 3d1- 0.3659 -0.0487 -0.0582 -0.0367 -0.0201 0.0265 -0.0119 -0.0122 -0.0453 0.0081 10 FE1 3d1- -0.7846 0.1896 0.1562 0.2029 0.1813 0.0264 0.0067 0.0349 0.1080 -0.0439 11 FE1 3d1- 0.1711 0.1381 -0.1090 0.0707 -0.1539 -0.0147 -0.0417 -0.2692 -0.1840 -0.1443 12 FE1 4f3- 0.0023 -0.0138 0.0336 -0.0191 -0.0098 0.0076 -0.0024 0.0552 0.0637 -0.0195 13 FE1 4f2- 0.0123 0.0289 0.0103 0.0235 -0.0045 0.0149 -0.0014 -0.0499 -0.0937 -0.0292 14 FE1 4f1- -0.0084 -0.0187 0.0080 0.0699 0.0060 -0.0012 0.0066 -0.0141 0.0162 -0.0220 15 FE2 2py 0.0148 -0.0574 -0.0095 -0.0131 0.0383 0.0032 0.0266 -0.0158 0.0096 -0.0228 16 FE2 2py 0.1406 -0.5556 -0.0968 -0.1373 0.3976 0.0331 0.2866 -0.1710 0.1059 -0.2467 17 FE2 2py -0.1212 0.5144 0.0916 0.1722 -0.4382 -0.0547 -0.3208 0.2055 -0.1297 0.3134 18 FE2 2py 0.0238 0.7669 0.0049 -0.3212 -0.0959 -0.1086 -0.6494 -0.2298 0.1021 -0.2608 19 FE2 2py -0.0176 0.1735 0.0355 -0.0080 0.0409 0.0697 0.3954 0.0508 0.1067 -0.0014 20 FE2 3d2- 0.0246 -0.0585 0.0203 0.1279 0.1853 -0.1237 0.0691 -0.0707 0.0665 -0.0700 21 FE2 3d2- -0.0810 -0.0595 0.0910 -0.1711 -0.2226 0.1023 -0.2102 0.1363 -0.2043 0.1569 22 FE2 3d2- 0.0769 -0.1138 -0.0306 0.0348 -0.1154 0.1147 -0.0931 -0.1780 0.1504 -0.2214 23 FE2 3d1- 0.0284 0.1437 -0.1254 -0.0988 -0.2607 0.2206 -0.1093 0.0207 0.0464 -0.0226 24 FE2 3d1- -0.0396 -0.0637 0.1553 -0.0097 0.2936 -0.2669 0.3403 0.0350 -0.1014 0.1331 25 FE2 3d1- 0.0922 0.1738 -0.0257 -0.1529 -0.0199 -0.0316 -0.0610 -0.2463 0.1491 -0.3195 26 FE2 4f3- 0.0091 -0.0029 0.0340 -0.0082 0.0012 -0.0014 0.0053 -0.0447 0.0566 0.0371 27 FE2 4f2- 0.0054 0.0000 -0.0167 -0.0150 -0.0027 0.0223 0.0055 -0.0112 0.0319 -0.0320 28 FE2 4f1- 0.0069 0.0144 0.0010 0.0618 -0.0050 0.0055 0.0114 -0.0120 0.0280 -0.0336 29 H23 1s 0.0916 -0.0099 -0.0789 -0.3754 0.1002 -0.0329 -0.0167 -0.0025 -0.1360 0.0175 30 H23 1s 0.0283 0.0415 -0.0259 -0.1988 0.0565 -0.0059 -0.0151 0.0359 -0.0120 0.0743 31 O1 2py -0.1717 0.0154 -0.0455 -0.0332 0.0035 0.0173 -0.0266 -0.0103 -0.1067 -0.0310 32 O1 2py 0.2398 -0.0232 0.0317 0.1064 -0.0030 -0.0282 0.0546 0.0147 0.1829 0.0575 33 O1 2py 0.0919 0.0258 0.0334 0.1008 0.0871 -0.0105 -0.0112 -0.0317 -0.3946 0.0493 34 O1 3d2- 0.0799 -0.0036 -0.0163 0.2441 -0.0646 -0.0036 0.0514 -0.0551 -0.8830 0.0047 35 O1 3d1- -0.0419 -0.0843 0.0164 0.0441 0.0151 -0.2387 -0.0487 0.8686 -0.0381 0.1637 36 O23 1s 0.0745 -0.0400 -0.2322 0.0071 -0.8626 0.2017 -0.0863 0.1164 0.3505 0.3891 37 O23 1s 0.1314 -0.0970 -0.1930 -0.2992 -0.6368 0.1102 -0.0992 0.1255 0.5138 0.3817 38 O23 2px -0.1942 -0.0397 -0.9510 0.3466 0.2326 -0.0528 0.0097 -0.0474 -0.0815 -0.0119 39 O23 2px 0.3327 -0.0041 1.0418 -0.7033 -0.2448 0.0001 0.0148 0.0877 0.1414 0.0680 40 O23 2px 0.1578 0.0254 0.2624 -0.1851 -0.0129 0.0754 -0.2118 0.0032 -0.1269 -0.0236 41 O23 2py 0.2722 -0.0154 0.6770 0.1917 0.1076 -0.0379 0.0620 -0.0478 -0.0142 -0.1344 42 O23 2py 0.0274 -0.0777 -0.8641 -0.5907 -0.0739 -0.0737 0.0007 0.1035 0.0163 0.2877 43 O23 2py 0.0208 0.0579 -0.3041 -0.0673 0.1673 0.1182 -0.3454 -0.0170 -0.2780 0.0797 44 O23 2pz 0.1613 0.5744 -0.1102 -0.0396 -0.1126 0.1111 -0.0422 0.0039 0.0133 -0.0165 45 O23 2pz 0.0016 -1.1601 0.0622 -0.0099 0.0678 -0.0786 -0.0079 0.1146 -0.0241 0.1493 46 O23 2pz 0.0192 -0.9277 -0.0403 -0.0179 -0.1821 0.2357 -0.0322 -0.2081 0.0162 -0.1522 47 O23 3d2- -0.0211 0.0052 -0.2385 -0.5530 0.1754 -0.0032 -0.1153 -0.0115 -0.0349 -0.2899 48 O23 3d1- -0.0876 0.4282 0.0729 0.1248 0.1836 -0.5579 0.1955 -0.3335 0.0917 0.4360 49 O23 3d0 0.0063 -0.0005 0.0359 0.5559 -0.2180 0.0941 -0.0044 -0.0546 0.2542 -0.6550 50 O23 3d1+ -0.0186 0.3129 -0.0189 0.0569 0.1181 -0.1619 0.1271 0.3843 -0.0435 -0.9441 51 O23 3d2+ 0.0029 -0.0159 -0.1573 0.4985 -0.0173 -0.0107 0.0644 -0.0086 0.3074 0.2240 52 N12 1s 0.0602 0.0688 0.0168 0.0493 0.1585 0.1665 -0.0326 0.0378 0.0061 0.0341 53 N12 2px -0.1631 -0.1089 0.0071 -0.0777 -0.2470 -0.2511 0.0620 -0.0607 -0.0134 -0.0610 54 N12 2px -0.2046 0.1340 0.1110 0.1108 0.4447 0.4636 -0.0919 0.0890 -0.0105 0.0647 55 N12 2py -0.3089 -0.1966 -0.0157 -0.1380 -0.4057 -0.4409 0.1042 -0.1062 -0.0219 -0.0986 56 N12 2py -0.3856 0.2380 0.1924 0.2747 0.7896 0.8479 -0.1919 0.1584 0.0131 0.2265 57 N12 2pz -0.2452 -0.1620 -0.0076 -0.0988 -0.3333 -0.3576 0.0816 -0.0865 -0.0090 -0.0821 58 N12 2pz -0.3546 0.1405 0.1859 0.2020 0.6864 0.6608 -0.1276 0.2641 0.0765 0.2402 59 N3 2py 0.0620 -0.0388 -0.0180 0.1051 -0.0836 -0.0016 0.0196 -0.0004 0.0574 0.0212 60 N3 2py 0.0871 -0.0252 -0.0177 0.1411 -0.0652 0.0394 -0.0059 0.0825 0.0919 0.0311 61 N45 1s 0.0145 -0.0496 0.0177 0.0388 0.0617 -0.1093 -0.2034 -0.0362 -0.0013 -0.0192 62 N45 2px -0.0284 0.0993 -0.0232 -0.0823 -0.1384 0.1910 0.2809 0.0633 -0.0102 0.0308 63 N45 2px -0.0317 0.0051 0.0323 0.0309 0.0594 -0.2014 -0.7021 -0.0730 -0.0207 0.0781 64 N45 2py -0.0509 0.1812 -0.0661 -0.1425 -0.2353 0.3363 0.4812 0.0999 -0.0015 0.0312 65 N45 2py 0.0264 0.0004 0.0250 0.0892 0.0689 -0.3518 -1.2991 -0.1463 -0.0331 -0.1249 66 N45 2pz 0.0392 -0.1499 0.0509 0.1045 0.1988 -0.2842 -0.4138 -0.0857 -0.0085 -0.0289 67 N45 2pz -0.0438 -0.0470 0.0032 -0.0138 0.0141 0.2342 1.0164 0.2389 -0.0421 0.2255 68 N6 2py 0.0036 0.0057 -0.0020 -0.0017 0.0000 0.0050 0.0032 -0.0051 0.0108 -0.0092 69 N6 2py 0.0396 0.0001 -0.0187 0.0144 -0.0189 0.0097 -0.0316 -0.0987 0.0728 -0.0769 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0029 0.0027 0.0026 0.0023 0.0023 0.0022 0.0022 0.0021 0.0020 0.0019 1 FE1 2py -0.0189 -0.0103 -0.0445 -0.0363 -0.0461 0.0094 -0.0096 -0.0014 -0.0175 0.0034 2 FE1 2py -0.2010 -0.1166 -0.4917 -0.4439 -0.5559 0.1154 -0.1208 -0.0166 -0.2015 0.0432 3 FE1 2py 0.2554 0.1469 0.6005 0.5626 0.7180 -0.1527 0.1563 0.0228 0.2871 -0.0495 4 FE1 2py -0.1327 -0.1865 -0.0716 -0.2123 -0.5501 -0.1562 -0.0968 -0.0401 -0.5040 0.0988 5 FE1 2py -0.0408 -0.0255 -0.0508 -0.0719 -0.0420 -0.0143 0.0574 -0.0085 0.0210 -0.4743 6 FE1 3d2- -0.0620 -0.0651 0.0439 0.0664 0.0490 -0.0076 0.0083 -0.0037 0.0142 -0.0605 7 FE1 3d2- 0.1461 0.1953 -0.1629 -0.2224 -0.1634 0.0597 -0.0315 0.0131 -0.0368 0.1863 8 FE1 3d2- -0.2080 -0.1182 -0.0143 0.1680 0.1320 0.0763 0.0211 0.0035 0.0968 -0.0341 9 FE1 3d1- 0.0279 0.0222 0.0760 0.0317 0.0464 -0.0059 0.0010 -0.0021 -0.0126 -0.0468 10 FE1 3d1- -0.1262 -0.0538 -0.2836 -0.1333 -0.1574 0.0772 -0.0143 0.0091 0.0557 0.1794 11 FE1 3d1- 0.2745 0.1118 -0.1058 -0.1257 0.0023 0.0822 -0.0579 -0.0072 0.0673 -0.1841 12 FE1 4f3- 0.0332 0.0596 0.4211 0.0989 -0.6280 0.2480 -0.0452 0.0091 0.5818 -0.0224 13 FE1 4f2- 0.0024 0.1443 -0.6786 0.4414 0.0992 0.0172 0.0180 0.0231 0.5117 -0.0246 14 FE1 4f1- -0.0395 -0.0758 0.0283 -0.7058 0.4030 0.0067 -0.0195 0.0554 0.5399 0.0792 15 FE2 2py 0.0055 -0.0116 -0.0097 0.0008 0.0123 0.0650 -0.0051 0.0008 -0.0078 0.0026 16 FE2 2py 0.0712 -0.1345 -0.1054 0.0163 0.1489 0.7891 -0.0594 0.0053 -0.1023 0.0416 17 FE2 2py -0.0698 0.1667 0.1451 -0.0136 -0.1936 -1.0491 0.0825 -0.0056 0.1327 -0.0554 18 FE2 2py 0.2124 -0.1405 -0.0599 0.0885 0.3212 0.8786 -0.1047 -0.0041 0.0096 0.0475 19 FE2 2py -0.0495 -0.0679 0.0252 0.0312 0.0530 -0.0355 -0.0026 0.0044 0.0408 0.0526 20 FE2 3d2- 0.0364 -0.0483 -0.0044 0.0081 -0.0395 -0.1413 -0.0119 -0.0042 0.0238 -0.0270 21 FE2 3d2- -0.0930 0.1530 -0.0078 -0.0375 0.0782 0.3884 0.0437 0.0147 -0.0759 0.0475 22 FE2 3d2- 0.0590 -0.0865 0.0258 -0.0006 -0.0431 -0.0595 -0.0750 -0.0132 -0.0543 -0.1268 23 FE2 3d1- -0.0270 -0.0325 -0.0075 -0.0052 0.0396 0.1321 -0.0178 -0.0016 -0.0148 0.0277 24 FE2 3d1- 0.0671 0.0789 0.0574 0.0384 -0.0527 -0.3454 0.0411 -0.0003 0.0481 -0.0276 25 FE2 3d1- 0.0830 -0.0876 -0.0248 0.0087 0.0205 -0.2035 -0.0927 -0.0033 0.1163 0.0032 26 FE2 4f3- -0.0227 0.0966 -0.0017 -0.0316 0.0346 0.0149 0.0210 -0.9871 0.0440 0.0137 27 FE2 4f2- 0.0015 -0.0530 -0.0199 -0.0153 -0.0445 -0.0245 0.4158 0.0027 0.0197 0.0726 28 FE2 4f1- -0.0161 -0.0440 -0.0358 -0.0564 -0.0895 0.0792 0.8836 0.0163 -0.0227 0.0661 29 H23 1s -0.0068 0.0779 0.0587 0.0002 0.0493 -0.0518 0.0507 0.0031 0.0229 -0.3095 30 H23 1s 0.0846 0.0163 0.1133 0.1815 -0.0899 -0.2021 -0.2016 -0.0090 -0.1621 0.7130 31 O1 2py -0.0488 -0.0178 -0.0060 -0.0162 -0.0327 0.0785 -0.0188 -0.0166 -0.0336 0.0205 32 O1 2py 0.0898 0.0339 0.0139 0.0231 0.0623 -0.1610 0.0514 0.0222 0.0913 -0.0658 33 O1 2py 0.0501 0.1034 -0.0126 -0.0390 0.0034 -0.0246 0.0172 0.0344 -0.0003 0.0365 34 O1 3d2- -0.0565 0.0836 0.0979 -0.0580 -0.0707 0.1014 0.0010 -0.0450 -0.0690 0.0796 35 O1 3d1- -0.1894 -0.0010 -0.0150 0.0688 0.1437 0.1578 0.0290 -0.0275 0.0261 -0.0036 36 O23 1s 0.4959 -0.2767 0.3414 0.2053 0.2645 -0.3167 0.1437 -0.0305 0.0665 -1.0558 37 O23 1s 0.4977 -0.4736 0.4668 0.2236 0.2756 -0.3827 0.1878 -0.0511 -0.0102 -1.5142 38 O23 2px -0.0313 -0.2052 -0.0498 -0.0013 -0.0553 0.0383 -0.0013 -0.0650 0.0769 -0.1649 39 O23 2px 0.0878 0.2881 0.2054 0.1162 0.0837 -0.1994 -0.0479 0.0760 -0.1705 0.3889 40 O23 2px -0.0628 -0.2430 0.0333 0.0697 0.0882 0.0022 0.0138 0.0257 -0.0118 -0.6174 41 O23 2py -0.1313 0.1683 -0.1499 -0.1611 -0.0597 0.2349 0.0075 0.0417 -0.0738 -0.2974 42 O23 2py 0.2965 -0.2777 0.4438 0.4167 0.1418 -0.6758 -0.0390 -0.0667 0.0716 0.5501 43 O23 2py 0.0259 0.3587 0.1055 0.0648 0.0772 -0.0113 0.0106 -0.0175 0.0296 -0.4854 44 O23 2pz 0.0053 -0.0017 -0.0747 -0.0632 -0.0326 -0.0189 -0.0440 -0.0002 0.0525 0.1293 45 O23 2pz -0.1035 -0.0233 0.2572 0.1237 0.0488 0.0493 0.0915 -0.0087 -0.2335 -0.3842 46 O23 2pz 0.1680 0.0242 -0.1691 -0.1914 -0.4096 -0.4833 -0.1088 -0.0207 -0.0911 0.3420 47 O23 3d2- -0.5189 0.7460 0.2591 0.0480 0.1735 -0.2258 0.1080 0.0754 0.0421 0.1444 48 O23 3d1- -0.2260 -0.0914 0.4377 0.4031 0.4768 0.4091 0.0559 0.0488 0.0332 -0.0410 49 O23 3d0 -0.8769 -0.1137 0.0720 0.1182 -0.0269 -0.0258 -0.0937 -0.0159 -0.0808 -0.1840 50 O23 3d1+ 0.6894 0.0320 0.1570 0.0826 0.1661 0.0182 0.0038 -0.0749 -0.0612 -0.0730 51 O23 3d2+ 0.2684 1.0585 -0.0680 -0.2231 -0.0445 0.2479 -0.0083 0.1203 -0.2068 -0.0707 52 N12 1s -0.0061 -0.0084 0.0385 0.0321 0.0294 -0.0193 0.0056 0.0004 0.0078 0.0318 53 N12 2px 0.0121 0.0286 -0.0688 -0.0533 -0.0642 0.0216 -0.0123 0.0040 -0.0157 0.0603 54 N12 2px 0.1155 0.0397 0.0255 -0.0109 -0.0892 -0.0187 -0.0463 -0.0024 -0.0450 0.2348 55 N12 2py -0.0018 0.0250 -0.1491 -0.1324 -0.1415 0.0544 -0.0183 -0.0032 -0.0567 -0.0964 56 N12 2py -0.0269 -0.0791 -0.0042 0.0169 -0.0531 -0.0630 -0.0327 -0.0090 -0.0698 0.1762 57 N12 2pz 0.0015 0.0176 -0.1176 -0.1012 -0.0980 0.0449 -0.0119 -0.0010 -0.0253 -0.0634 58 N12 2pz -0.1361 -0.0938 0.0311 0.0134 -0.0481 -0.0482 -0.0012 -0.0036 -0.0639 0.1345 59 N3 2py 0.0350 -0.0094 0.0165 0.0817 0.0238 -0.0421 -0.0348 0.0036 0.0100 0.4699 60 N3 2py -0.0374 0.0016 0.0383 0.1088 0.0693 -0.0335 0.0056 0.0073 0.0706 0.2153 61 N45 1s 0.0222 -0.0009 0.0032 0.0003 -0.0089 -0.0487 0.0046 -0.0009 0.0116 0.0047 62 N45 2px -0.0482 0.0153 -0.0084 -0.0055 0.0320 0.1408 -0.0137 -0.0036 -0.0262 0.0150 63 N45 2px 0.0558 0.0432 -0.0178 0.0056 0.0347 0.1858 -0.0031 -0.0455 -0.0181 0.1080 64 N45 2py -0.0803 0.0019 -0.0212 -0.0084 0.0573 0.2748 -0.0228 0.0061 -0.0455 0.0046 65 N45 2py 0.1407 -0.0455 -0.0056 0.0190 0.0549 0.1816 -0.0083 0.0240 -0.0055 -0.0205 66 N45 2pz 0.0677 0.0017 0.0177 0.0095 -0.0404 -0.2061 0.0078 -0.0017 0.0366 -0.0137 67 N45 2pz -0.1378 0.0506 0.0221 0.0043 -0.0411 -0.1868 0.0135 0.0064 0.0090 -0.0885 68 N6 2py -0.0001 -0.0100 -0.0041 -0.0003 0.0024 0.0141 0.0016 -0.0043 -0.0004 -0.0102 69 N6 2py -0.0058 -0.0112 0.0167 0.0040 0.0009 -0.0727 0.0006 -0.0292 0.0169 -0.0759 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0014 0.0012 0.0008 0.0007 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE1 2py -0.0041 -0.0128 -0.0052 -0.0012 0.0073 0.0034 0.0016 -0.0005 0.0017 -0.0009 2 FE1 2py -0.0444 -0.2014 -0.0838 -0.0540 0.1281 0.0894 0.0378 0.0037 0.0828 -0.1383 3 FE1 2py 0.0834 0.3828 0.1268 0.1130 -0.2726 -0.1762 -0.1013 -0.0091 -0.1677 0.2897 4 FE1 2py -0.4073 -1.7650 0.4236 -0.6505 1.4935 0.7152 0.4442 0.0915 0.5935 -1.1059 5 FE1 2py -0.0135 0.0846 -0.0551 0.1917 0.0511 -0.0569 -0.0653 0.1649 -0.3434 0.2965 6 FE1 3d2- -0.0168 -0.1272 -0.0367 -0.0581 0.0006 -0.0013 0.0190 0.0229 -0.0465 0.0312 7 FE1 3d2- 0.0592 0.5243 0.0751 0.2792 -0.0095 0.0066 -0.0948 -0.1089 0.2212 -0.1531 8 FE1 3d2- 0.0476 -0.2146 -0.9089 -0.7878 -0.6176 -0.1896 0.1371 0.1772 -0.9367 1.4523 9 FE1 3d1- -0.0155 -0.2286 0.0623 0.0156 -0.0187 -0.0134 0.0019 0.0113 -0.0078 -0.0292 10 FE1 3d1- 0.0519 0.9465 -0.4350 -0.0181 0.0531 0.0782 -0.0142 -0.0885 0.0787 0.1478 11 FE1 3d1- 0.1326 -0.5409 0.1680 0.8903 -1.1140 -0.8395 -0.8567 -0.0613 0.1308 -0.3949 12 FE1 4f3- -0.0028 -0.0100 0.0142 0.0076 0.0014 0.0000 0.0064 -0.0168 0.0109 0.0066 13 FE1 4f2- -0.0194 -0.1252 0.0950 -0.0209 0.0494 0.0412 0.0438 0.0168 0.0147 -0.0617 14 FE1 4f1- -0.0092 -0.0975 0.0802 -0.0611 0.0389 0.0025 0.0381 0.0066 -0.0018 -0.0092 15 FE2 2py -0.0026 0.0112 -0.0018 -0.0003 -0.0092 -0.0027 0.0023 0.0000 0.0004 -0.0008 16 FE2 2py 0.0853 0.1299 -0.0356 0.0182 -0.1367 -0.0434 0.0849 0.0280 0.0044 -0.0908 17 FE2 2py -0.1884 -0.2293 0.0672 -0.0191 0.2933 0.1027 -0.1832 -0.0541 -0.0089 0.1800 18 FE2 2py 0.7805 0.5500 0.3791 -0.3284 -1.8635 -0.7684 0.5359 0.2925 -0.2670 -0.4033 19 FE2 2py 0.0252 0.0953 -0.1389 0.0710 -0.0081 0.0527 0.0187 0.1197 0.0388 -0.3383 20 FE2 3d2- 0.0094 0.0384 -0.0168 0.0362 -0.0211 -0.0929 0.0524 0.0186 0.0074 -0.0475 21 FE2 3d2- -0.0492 -0.0730 0.0018 -0.1163 0.1135 0.4269 -0.1915 -0.0790 -0.0163 0.1929 22 FE2 3d2- -0.2676 -0.5677 -0.1928 0.8102 0.7952 -1.1357 -0.0771 0.0830 -0.0139 -0.3112 23 FE2 3d1- -0.0518 -0.0544 -0.0186 0.0637 0.1366 -0.0185 -0.0949 -0.0188 0.0123 0.0063 24 FE2 3d1- 0.2169 0.1121 0.2150 -0.3323 -0.5997 0.0321 0.3479 0.0868 -0.0826 0.0105 25 FE2 3d1- 0.2468 -0.0346 0.1734 0.4342 -0.6229 -1.4164 -0.1618 -0.0865 0.2022 -0.5410 26 FE2 4f3- -0.0029 0.0043 -0.0014 -0.0061 0.0067 -0.0066 -0.0008 0.0318 0.0122 0.0130 27 FE2 4f2- 0.8557 -0.1198 -0.1083 0.0820 0.1867 0.0191 -0.0482 -0.0138 -0.0089 0.0442 28 FE2 4f1- -0.3949 0.0245 0.1063 -0.0480 -0.0798 -0.0760 0.0314 0.0095 -0.0018 -0.0218 29 H23 1s 0.0463 0.1193 0.6600 -0.8123 0.3145 -0.2063 -1.2472 -0.2690 0.3107 0.1617 30 H23 1s 0.2535 -0.1228 2.2498 -0.0086 -0.1413 -0.2228 0.7157 0.6006 -1.2849 0.6644 31 O1 2py 0.0171 -0.0516 -0.0216 -0.1319 0.0615 -0.2262 0.1284 -0.0863 -0.0867 0.1553 32 O1 2py -0.0499 0.1734 0.0178 0.3630 -0.1333 0.5951 -0.3890 0.2032 0.2128 -0.3829 33 O1 2py -0.0021 0.3003 0.3609 -0.1316 0.0903 0.0465 -0.0244 -0.4431 0.0628 0.4571 34 O1 3d2- 0.0737 -0.0832 0.0517 -0.0601 -0.0535 0.0232 0.1004 0.0285 0.0428 -0.1230 35 O1 3d1- 0.0608 0.1119 0.0359 0.0921 -0.0667 -0.0908 -0.0027 -0.0383 0.0246 -0.0577 36 O23 1s 0.2051 -0.5688 -0.0916 -0.6305 -0.4066 0.0054 1.1473 0.0458 0.5365 -1.0832 37 O23 1s 0.4684 -0.8412 -0.2237 -1.3885 -0.6355 0.0994 2.2592 -0.0337 1.4284 -2.5349 38 O23 2px -0.0424 0.2168 -0.3326 0.0973 0.0582 0.1535 -0.0656 -0.0118 0.0117 -0.1641 39 O23 2px 0.1829 -0.7287 1.2650 -0.5715 -0.2252 -0.5661 0.2298 0.0724 -0.1285 0.3894 40 O23 2px 0.0111 -0.1530 -0.1894 -0.4108 0.3494 -0.6232 0.1848 0.4185 -0.8032 0.1455 41 O23 2py -0.0175 0.1402 -0.5928 0.1266 0.0608 0.0162 0.0638 -0.0960 0.1901 0.0033 42 O23 2py 0.1946 -0.6629 2.1671 -0.7492 -0.2759 -0.2384 -0.1749 0.3498 -0.5895 -0.0305 43 O23 2py -0.0207 -0.0617 0.3959 -0.2692 0.0160 -0.2949 -0.1794 -0.1409 -0.2682 0.8701 44 O23 2pz 0.1088 0.2277 -0.1268 -0.0894 -0.4352 -0.1822 -0.1027 -0.0762 0.0608 0.1029 45 O23 2pz -0.5138 -1.1353 0.4117 0.2285 1.8270 0.7824 0.2477 0.2289 -0.1062 -0.4353 46 O23 2pz -0.3246 -1.2481 -0.1052 0.6550 0.1742 -1.1940 -1.2281 -0.7122 1.1526 -0.3796 47 O23 3d2- -0.0604 -0.3216 -0.3866 0.2946 -0.2725 0.1132 0.4948 0.1227 -0.0665 -0.1833 48 O23 3d1- -0.0765 -0.5542 0.0008 -0.0200 0.1922 0.0349 -0.1607 -0.0061 0.0321 0.0203 49 O23 3d0 0.1021 -0.0629 0.4518 -0.3041 0.0114 -0.0087 -0.2168 0.0001 0.0729 -0.1073 50 O23 3d1+ -0.1153 -0.4549 -0.0132 -0.0713 0.1739 0.1294 -0.0759 -0.0779 0.0013 0.0571 51 O23 3d2+ 0.1371 0.0846 0.2897 -0.2552 0.1195 -0.0667 -0.1563 -0.0387 0.0423 -0.0041 52 N12 1s -0.0055 0.0217 -0.0036 -0.0198 0.0157 0.0223 -0.0148 0.0013 0.0191 -0.0375 53 N12 2px -0.0066 -0.0050 -0.2472 -0.4093 0.0852 -0.1018 -0.0916 0.4005 -0.5075 -0.2461 54 N12 2px -0.0368 -0.0679 0.1243 -0.1663 0.3861 0.0480 -0.0805 0.2984 0.0886 -0.9964 55 N12 2py -0.0009 -0.1606 0.0327 0.0134 0.0364 0.0105 0.3073 -0.2256 0.2272 0.3079 56 N12 2py -0.0463 0.0173 0.1448 -0.0297 0.4052 0.1481 0.3921 -0.3155 0.5509 -0.0680 57 N12 2pz 0.0068 -0.0706 -0.0577 0.2780 -0.3119 -0.0744 -0.4657 0.0519 -0.0732 -0.1120 58 N12 2pz -0.0521 -0.0596 0.0023 -0.2014 0.1804 0.3760 0.0528 -0.0004 0.0087 -0.0094 59 N3 2py -0.0421 -0.0776 -0.2453 -0.1943 -0.0193 -0.0078 -0.1138 -0.2181 0.3531 -0.0479 60 N3 2py 0.0000 0.1850 -0.2381 -0.1721 -0.0885 -0.0386 0.1316 0.1227 -0.4727 0.6120 61 N45 1s 0.0075 0.0199 0.0051 0.0015 -0.0069 0.0277 -0.0124 -0.0072 0.0066 -0.0013 62 N45 2px -0.0302 -0.0351 -0.0312 0.1383 0.2278 -0.2856 -0.0174 -0.5572 -0.3428 -0.3637 63 N45 2px 0.0958 0.1519 0.0558 -0.2652 -0.2234 0.2522 0.0059 -0.4908 -0.2368 -0.1841 64 N45 2py 0.0008 -0.0104 -0.0054 -0.0482 -0.1104 -0.2480 0.1290 0.3582 0.2969 0.0376 65 N45 2py 0.1103 0.0953 0.0825 -0.2228 -0.2974 -0.1859 0.0927 0.2869 0.2064 0.0576 66 N45 2pz 0.0452 0.0270 0.0861 -0.0820 -0.1635 -0.5107 0.1332 0.0008 0.1736 -0.2338 67 N45 2pz -0.0977 -0.0235 -0.1177 -0.2001 0.2117 0.1267 0.1447 0.1277 -0.0069 -0.0170 68 N6 2py 0.0284 0.0265 0.0315 -0.1492 -0.2750 0.1734 0.1113 -0.3447 -0.1932 -0.0857 69 N6 2py -0.0267 -0.1005 -0.0008 0.1428 -0.0312 -0.2445 0.0523 -0.3001 -0.1640 -0.1383 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0004 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 1 FE1 2py 0.0004 -0.0004 0.0052 -0.0007 0.0066 0.0081 0.0006 0.0002 0.0142 0.0224 2 FE1 2py -0.0150 0.1242 -0.1055 -0.0102 -0.0698 -0.0870 0.0063 -0.0013 -0.0108 -0.0042 3 FE1 2py 0.0051 -0.2629 0.2344 0.0448 0.1416 0.1984 -0.0195 0.0038 0.0404 0.0270 4 FE1 2py 0.3307 0.7542 -0.9134 -0.5391 -0.9801 -1.3289 0.6212 -0.3493 0.0527 -0.0199 5 FE1 2py -0.5900 0.0221 -0.8040 0.2382 -0.3367 -0.8586 0.3405 -0.4130 -1.4708 -0.7168 6 FE1 3d2- -0.0327 -0.0389 -0.0303 -0.0483 0.0208 0.0117 0.0214 0.0123 -0.0100 -0.0115 7 FE1 3d2- 0.1360 0.2337 0.1911 0.3220 -0.1065 -0.0488 -0.1639 -0.0639 0.0623 0.0586 8 FE1 3d2- -1.0918 -1.2492 -1.0765 -1.5807 0.2228 0.4741 0.6580 0.6762 -0.0329 0.1202 9 FE1 3d1- 0.0458 0.0008 0.0238 0.0006 0.0034 0.0028 0.0023 -0.0045 -0.0101 -0.0155 10 FE1 3d1- -0.2742 0.0765 -0.1363 0.0197 -0.0159 0.0281 -0.0683 0.0565 0.0561 0.0954 11 FE1 3d1- 0.5928 -0.3898 1.5306 1.7929 0.5469 0.6746 -0.1597 -0.4066 0.2877 -0.4050 12 FE1 4f3- 0.0069 0.0025 0.0020 -0.0027 -0.0022 0.0165 0.0067 -0.0099 -0.0190 0.0079 13 FE1 4f2- 0.0206 0.0135 -0.0352 -0.0267 -0.0024 -0.0207 0.0097 0.0097 -0.0074 0.0096 14 FE1 4f1- 0.0187 -0.0061 -0.0225 -0.0268 -0.0061 -0.0161 0.0018 -0.0121 0.0085 -0.0025 15 FE2 2py 0.0001 0.0013 0.0001 0.0003 -0.0081 -0.0115 0.0058 -0.0086 0.0003 0.0200 16 FE2 2py 0.0092 -0.0829 -0.0564 0.0361 0.1319 0.1417 -0.0665 0.0309 -0.0030 -0.0090 17 FE2 2py -0.0468 0.1915 0.1400 -0.0798 -0.2830 -0.3072 0.1484 -0.0821 0.0109 0.0424 18 FE2 2py 0.3669 -1.4892 -0.5365 0.2643 1.2833 1.5179 -0.4362 0.1163 0.1684 -0.2396 19 FE2 2py -0.0492 -0.4654 -0.0203 -0.2660 0.5558 0.6080 0.1602 0.3677 0.2938 0.3758 20 FE2 3d2- 0.0929 -0.1268 -0.0217 -0.0033 -0.0260 -0.0567 0.0766 0.0061 -0.0019 -0.0089 21 FE2 3d2- -0.4098 0.5809 0.1486 -0.0265 0.0666 0.2813 -0.4414 -0.0111 0.0135 0.0376 22 FE2 3d2- 0.4495 -0.4170 -0.2625 0.7605 0.6480 -1.3504 2.2986 -0.5521 -0.1124 0.2436 23 FE2 3d1- -0.1466 0.1510 -0.0034 0.0495 0.1003 0.0416 -0.0207 -0.0125 0.0021 0.0067 24 FE2 3d1- 0.6304 -0.7379 -0.0217 -0.2505 -0.4831 -0.1689 0.0798 0.0578 -0.0132 -0.0515 25 FE2 3d1- 0.1206 0.0676 -0.7086 1.6964 1.9153 0.4458 0.4289 -0.2616 -0.0097 0.2760 26 FE2 4f3- 0.0068 0.0112 -0.0020 0.0022 -0.0068 0.0135 0.0070 0.0011 0.0086 -0.0158 27 FE2 4f2- -0.0277 0.0567 0.0631 -0.0243 -0.0127 -0.0290 0.0186 -0.0087 0.0103 -0.0013 28 FE2 4f1- 0.0234 -0.0370 -0.0326 0.0126 0.0196 0.0136 -0.0097 -0.0112 0.0067 -0.0136 29 H23 1s 0.0557 -0.5594 0.2140 -0.1166 0.1651 -0.0768 0.6115 0.9803 -0.3463 -0.0840 30 H23 1s -0.2251 0.0494 -0.5802 -0.2576 -0.4864 -0.1375 -0.4657 -4.1569 1.7277 0.4825 31 O1 2py 0.2548 0.1665 -0.0853 -0.0151 0.0075 0.0612 0.0310 0.0461 -0.0233 0.0224 32 O1 2py -0.7109 -0.4148 0.3902 0.0784 -0.0968 -0.1653 -0.1764 -0.1724 0.0985 -0.1229 33 O1 2py 1.3988 1.5449 1.1388 0.3835 -1.0247 1.1953 -0.9659 -0.1358 0.2002 0.0555 34 O1 3d2- -0.0184 -0.0630 -0.1933 -0.0272 0.1126 -0.0755 0.0123 0.0356 -0.0203 0.0208 35 O1 3d1- 0.0694 -0.0394 0.0343 0.1208 0.0564 -0.0100 0.0397 -0.0385 -0.0199 0.0251 36 O23 1s 0.9443 0.0283 -0.8884 -0.0123 0.1763 0.0193 -0.5330 0.3708 -0.1776 -0.0424 37 O23 1s 1.9283 0.3720 -2.1543 0.0802 0.7108 0.1858 -1.2681 1.4521 -0.7141 -0.0883 38 O23 2px -0.1133 0.1551 0.0833 0.1200 -0.1860 0.2891 0.1029 -0.0050 -0.0265 -0.0188 39 O23 2px 0.5376 -0.7246 -0.5410 -0.4808 0.5929 -0.9373 -0.0897 -0.0243 0.1018 0.1214 40 O23 2px -0.2821 -0.3813 -1.1662 -0.1674 -0.7542 1.4760 2.6834 -2.0129 0.3747 0.1059 41 O23 2py -0.0186 0.1705 0.0873 0.0386 0.1228 -0.1010 -0.2291 0.1090 0.0376 0.0083 42 O23 2py 0.3757 -0.9547 -0.4487 -0.2951 -0.4104 0.1771 0.8740 -0.5261 -0.0710 -0.0664 43 O23 2py 0.2465 -0.2251 0.8792 -0.4264 -0.0228 -1.0895 -1.1458 -2.8710 2.7614 0.7343 44 O23 2pz -0.0003 -0.1572 -0.1785 0.2530 -0.1503 -0.0008 -0.0729 -0.0027 0.0030 -0.0246 45 O23 2pz -0.1091 0.9477 0.5997 -0.9760 0.3749 -0.2316 0.3381 -0.0900 -0.0046 0.1221 46 O23 2pz 0.3164 1.0297 -1.2051 3.7857 -1.7125 -2.7674 0.9188 -1.0876 -0.6336 -0.3510 47 O23 3d2- 0.1516 -0.0129 -0.0352 0.0064 -0.1573 0.0715 -0.0247 -0.0576 -0.0243 -0.0404 48 O23 3d1- -0.1707 0.2784 -0.0570 0.1174 -0.0126 -0.0685 -0.0156 -0.0330 0.0082 -0.0282 49 O23 3d0 0.0840 -0.1833 0.0462 -0.0151 -0.0724 0.0221 0.0012 0.0420 -0.0081 -0.0643 50 O23 3d1+ -0.1741 0.1883 -0.0601 -0.0748 -0.0595 -0.0188 -0.0451 -0.0177 -0.0640 0.0292 51 O23 3d2+ -0.0205 0.0390 -0.1956 0.0023 0.0780 0.1006 0.1607 0.0411 -0.0664 0.0295 52 N12 1s 0.0096 -0.0112 0.0361 0.0207 0.0366 0.0816 0.0357 0.0011 0.6247 0.9604 53 N12 2px -0.0008 -0.0618 0.2714 0.3049 0.0973 -0.2181 -0.1775 -0.1137 -0.5867 0.3566 54 N12 2px 0.3820 0.3004 0.5639 0.6030 0.0935 -0.1515 -0.1960 -0.1792 1.0074 -0.5156 55 N12 2py -0.2209 -0.2943 0.1318 0.2854 -0.0350 0.2075 0.1705 0.0899 0.2505 0.0009 56 N12 2py -0.0081 0.1193 -0.0279 0.2574 -0.1811 -0.0775 0.0537 0.0347 0.0085 0.2854 57 N12 2pz 0.2325 0.2250 -0.2634 -0.5333 0.0218 -0.0045 0.0249 -0.0917 0.2566 -0.0329 58 N12 2pz 0.1151 0.4397 -0.5736 -0.9771 -0.1238 -0.1017 -0.1283 0.3412 -0.1144 0.3762 59 N3 2py 0.1407 -0.1268 0.1505 -0.1871 0.1832 0.1601 0.0138 -0.4213 -0.1970 -0.0562 60 N3 2py -0.4996 -0.1385 -0.6095 -0.2277 -0.2496 -0.2893 0.0706 0.8708 0.3391 0.2107 61 N45 1s 0.0146 -0.0173 0.0058 -0.0257 -0.0939 -0.0900 0.0577 -0.0288 -0.0535 0.1523 62 N45 2px -0.1665 -0.2790 -0.0465 -0.1889 -0.2866 0.0506 -0.2887 0.0795 0.1039 -0.0980 63 N45 2px -0.4493 -0.1321 -0.0494 -0.3182 -0.3651 0.3125 -0.9389 0.0801 -0.1002 0.0224 64 N45 2py -0.1941 0.1798 0.2955 -0.2594 -0.1807 -0.1356 0.2674 0.0568 -0.1995 0.3025 65 N45 2py -0.4278 0.4356 0.0399 -0.0103 0.3026 0.4096 -0.1664 -0.0298 0.2136 -0.4803 66 N45 2pz -0.4301 0.2131 0.2324 -0.2765 -0.2302 0.0076 -0.0782 0.1111 -0.1493 0.2781 67 N45 2pz -0.4640 -0.1049 0.4223 -0.9285 -0.7366 -0.0270 -0.0134 0.0989 0.2097 -0.4542 68 N6 2py -0.0812 0.2498 0.2157 -0.0166 0.1695 -0.2496 0.3513 0.0048 0.1733 -0.3466 69 N6 2py 0.0393 0.1731 0.1011 0.2386 0.6119 -0.3416 0.5682 -0.0939 -0.2173 0.6368 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0025 0.0118 0.0073 0.0844 0.0125 0.0453 -0.5948 0.6472 0.8817 2 FE1 2py 0.0049 -0.0010 -0.0008 0.0092 0.0033 0.0148 -0.3954 0.4397 0.6180 3 FE1 2py -0.0213 0.0112 0.0089 0.0904 0.0061 0.0189 0.2129 -0.2503 -0.3901 4 FE1 2py 0.2711 -0.2724 -0.0910 -0.3770 0.2867 -0.1154 0.4788 0.0859 0.8200 5 FE1 2py 0.1595 0.3039 -0.1551 -1.8039 -2.2557 -0.6468 0.2275 0.0763 0.5220 6 FE1 3d2- 0.0012 -0.0057 0.0012 -0.0008 0.0032 -0.0042 0.0002 -0.0006 -0.0007 7 FE1 3d2- -0.0250 0.0408 -0.0064 0.0040 -0.0518 0.0303 -0.0029 0.0104 0.0022 8 FE1 3d2- 0.0307 -0.3115 -0.3708 0.4700 1.5213 -0.0583 -0.0433 -0.0444 -0.1874 9 FE1 3d1- 0.0056 -0.0031 0.0118 -0.0023 0.0005 -0.0010 -0.0015 -0.0035 0.0007 10 FE1 3d1- -0.0547 0.0301 -0.0885 0.0023 0.0081 0.0025 -0.0095 0.0295 -0.0111 11 FE1 3d1- -0.1738 0.0272 0.7723 1.0889 -0.4261 0.3985 -0.0121 -0.0094 -0.3391 12 FE1 4f3- 0.0002 0.0019 -0.0151 0.0067 0.0046 -0.0004 -0.0013 0.0007 0.0004 13 FE1 4f2- 0.0069 0.0013 -0.0054 -0.0072 0.0068 -0.0001 -0.0015 -0.0019 0.0008 14 FE1 4f1- -0.0020 -0.0082 -0.0053 0.0032 -0.0068 0.0007 0.0020 -0.0010 0.0043 15 FE2 2py 0.0138 0.0098 0.0081 -0.0224 0.0042 -0.0974 0.2497 1.0592 -0.6043 16 FE2 2py -0.0114 0.0056 0.0038 -0.0063 -0.0005 -0.0161 0.1638 0.7239 -0.4289 17 FE2 2py 0.0459 -0.0076 0.0000 -0.0080 0.0065 -0.0935 -0.0820 -0.4222 0.2827 18 FE2 2py -0.3058 0.0079 0.1939 0.4879 0.4155 0.7776 0.4490 0.2699 -0.2781 19 FE2 2py 0.4342 -0.2175 0.0607 0.4869 0.6161 0.3497 -2.8779 -0.2678 -1.9242 20 FE2 3d2- 0.0134 -0.0181 -0.0070 0.0024 -0.0036 0.0053 0.0013 -0.0011 0.0012 21 FE2 3d2- -0.0983 0.1035 0.0162 -0.0430 0.0227 -0.0286 -0.0117 0.0126 -0.0041 22 FE2 3d2- 0.8130 -0.0995 0.6711 0.8259 -0.6884 -0.4588 0.7566 -0.0413 0.5412 23 FE2 3d1- -0.0210 0.0238 0.0098 0.0040 -0.0030 -0.0073 -0.0044 0.0028 -0.0002 24 FE2 3d1- 0.1159 -0.1495 -0.0664 -0.0310 0.0459 0.0588 0.0256 -0.0235 -0.0033 25 FE2 3d1- -0.0489 0.6409 0.8762 0.9243 -0.5270 0.4017 -0.4033 0.0127 -0.5414 26 FE2 4f3- 0.0148 0.0211 -0.0118 0.0039 0.0007 0.0007 -0.0002 0.0001 -0.0006 27 FE2 4f2- -0.0013 -0.0105 -0.0070 -0.0018 0.0056 -0.0020 -0.0040 0.0045 -0.0027 28 FE2 4f1- -0.0147 -0.0028 -0.0061 -0.0018 0.0066 0.0005 0.0022 -0.0024 -0.0006 29 H23 1s 0.0958 -0.0544 -0.0722 0.0011 -0.1939 -0.2135 -0.1057 -0.0623 -0.0574 30 H23 1s -0.0592 -0.0321 0.6308 0.5418 1.7593 1.2782 1.4970 0.0321 0.7021 31 O1 2py 0.0165 0.0118 0.0122 0.0007 0.0195 0.0098 0.0157 0.0020 0.0082 32 O1 2py -0.0997 -0.0907 -0.0446 -0.0373 -0.1315 -0.0592 -0.1159 -0.0201 -0.0617 33 O1 2py -0.2083 0.4239 -0.2138 0.0358 0.4448 0.4404 0.7433 0.0446 0.3748 34 O1 3d2- 0.0130 0.0036 0.0210 -0.0161 -0.0062 0.0034 -0.0170 0.0074 -0.0064 35 O1 3d1- -0.0010 -0.0144 0.0185 0.0214 -0.0272 -0.0014 0.0094 0.0017 -0.0068 36 O23 1s -0.0823 0.1377 -0.0725 -0.3767 -0.1980 0.1805 -0.1902 0.0346 -0.0911 37 O23 1s -0.2475 0.5038 -0.2389 -1.1909 -0.7940 0.3837 -0.8032 0.1890 -0.3648 38 O23 2px -0.0494 -0.0016 -0.0338 -0.0080 -0.0441 -0.0217 -0.0324 0.0227 -0.0100 39 O23 2px 0.2145 -0.0285 0.2098 0.0312 0.2760 0.1744 0.2208 -0.0512 0.0947 40 O23 2px 0.3828 0.0002 -0.2350 1.2511 1.3068 0.2968 1.2750 0.0438 0.6225 41 O23 2py -0.0441 0.0248 -0.0092 -0.0029 -0.0127 -0.0119 -0.0070 0.0439 0.0083 42 O23 2py 0.2213 -0.1306 0.0552 0.0181 0.1730 0.1740 0.1178 -0.1304 0.0186 43 O23 2py -0.5565 -0.4435 1.0129 1.6100 3.0556 1.3741 3.7039 0.1725 1.8821 44 O23 2pz -0.0325 -0.0014 -0.0256 0.0160 -0.0060 0.0566 0.0055 0.0043 -0.0016 45 O23 2pz 0.2152 0.0138 0.1493 -0.1761 0.0515 -0.4212 -0.0591 -0.0505 0.1365 46 O23 2pz 0.0523 0.1067 0.0469 -0.1051 -2.6508 0.4308 1.4413 0.1231 1.3214 47 O23 3d2- 0.0144 -0.0186 -0.0280 -0.0108 -0.0157 0.0051 -0.0095 -0.0056 -0.0057 48 O23 3d1- 0.0004 0.0359 0.0144 -0.0186 -0.0358 -0.0149 0.0218 0.0045 0.0104 49 O23 3d0 -0.0207 -0.0384 -0.0243 -0.0286 -0.0210 0.0155 0.0044 -0.0027 0.0019 50 O23 3d1+ -0.0429 -0.0239 -0.0279 -0.0262 0.0246 -0.0147 0.0018 -0.0003 0.0135 51 O23 3d2+ 0.0285 0.0506 -0.0179 0.0058 0.0019 0.0017 -0.0144 0.0108 -0.0060 52 N12 1s 0.0023 0.2123 -0.6096 -0.5470 -0.3975 -0.1444 0.0496 -0.0177 0.0683 53 N12 2px 0.0817 0.1409 -0.4893 0.0652 0.2897 -0.0139 0.0075 -0.0039 0.0118 54 N12 2px -0.1444 -0.1875 1.0395 -0.0520 -0.7983 0.0833 -0.0268 0.0295 0.0032 55 N12 2py 0.1205 0.1317 0.3487 -0.5585 0.0876 -0.0378 -0.0163 0.0094 0.0383 56 N12 2py -0.2312 -0.2704 -0.7463 1.3464 0.1045 0.1560 0.1442 -0.0173 -0.0283 57 N12 2pz -0.1773 -0.1899 -0.2136 0.3654 -0.5469 -0.0321 -0.0023 0.0053 -0.0126 58 N12 2pz 0.3098 0.2597 0.1275 -0.7675 1.6628 0.0441 0.0279 -0.0007 0.1303 59 N3 2py 0.0464 0.0758 0.0006 -0.1111 -0.0924 -0.0203 -0.0023 0.0035 0.0070 60 N3 2py -0.1047 -0.2270 -0.2029 0.2725 0.5069 0.0271 0.0659 -0.0235 -0.0056 61 N45 1s -1.0052 0.9810 0.3029 0.1545 0.0056 0.0198 -0.2449 -0.0484 -0.1739 62 N45 2px 0.4959 0.6586 0.0240 0.2700 -0.1200 -0.0756 0.0431 -0.0071 0.0066 63 N45 2px -1.1250 -1.0605 -0.2819 -0.8104 0.4101 0.2717 -0.0248 0.0821 0.0050 64 N45 2py -0.2116 -0.1395 0.2052 -0.0691 -0.1044 0.5072 -0.0828 0.0186 -0.0880 65 N45 2py 0.0653 0.4563 -0.2728 0.1894 0.2256 -1.0938 0.6611 0.0167 0.4556 66 N45 2pz 0.3817 0.0652 0.2316 0.0820 -0.2392 0.5100 0.1343 0.0157 0.0438 67 N45 2pz -0.4490 -0.4128 -0.6950 -0.4066 0.7035 -1.1484 -0.7501 -0.1287 -0.2612 68 N6 2py 0.0227 0.1419 -0.3566 -0.1178 0.0654 0.3505 -0.0691 0.0153 -0.0546 69 N6 2py 0.1081 -0.1471 0.9017 0.5118 -0.2707 -0.8482 0.3281 -0.0639 0.2330 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4784 2.4899 0.4578 0.7809 1.8201 3.7712 0.0621 0.0188 0.0624 0.0310 2px 2.2715 2.1706 0.0000 0.0000 1.5092 2.3811 0.6070 0.1589 0.5930 1.1687 2pz 2.2934 2.3778 0.0000 0.0000 1.6443 3.4503 1.2279 0.7721 1.2319 0.6274 3d0 1.0226 2.0022 0.0000 0.0000 0.0049 0.0099 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0940 0.9185 0.0000 0.0000 0.0034 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0432 1.3632 0.0000 0.0000 0.0073 0.0090 0.0000 0.0000 0.0000 0.0000 4f0 0.0021 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0022 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2200 2.0662 0.0000 0.0000 1.9083 3.1039 1.7891 0.7796 1.7471 -0.0146 3d2- 1.6438 1.4107 0.0000 0.0000 0.0035 0.0131 0.0000 0.0000 0.0000 0.0000 3d1- 1.4913 0.8552 0.0000 0.0000 0.0034 0.0068 0.0000 0.0000 0.0000 0.0000 4f3- 0.0023 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0024 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5738 15.6689 0.4578 0.7809 6.9044 12.7519 3.6862 1.7294 3.6344 1.8124 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.78127435 0.00000000 -0.99598610 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.78014052 0.00000000 -0.99598610 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.63657883 0.00000000 4.02914684 -221.37108639 0.00000000 -461.96606517 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.59044983 0.00000000 4.02914684 -37.33331481 0.00000000 -5.16826680 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.03199695 0.00000000 6.04372025 120.93023561 0.00000000 -239.96223256 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -17.33965903 0.00000000 6.04372025 -15.45395649 0.00000000 32.79361552 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00002043 -0.00000798 -0.00002841 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM -0.00000007 0.00005007 0.00005000 ATVX 0.00006013 0.00007356 0.00013369 AIVX -0.00003628 -0.00005656 -0.00009284 VJAIP 0.00000000 -0.00021775 -0.00021775 VJAIM 0.00000000 -0.00022954 -0.00022954 BVATP -0.00001005 0.00001451 0.00000446 BVATM 0.00000403 0.00001112 0.00001514 BJATP 0.00000000 0.00014936 0.00014936 BJATM 0.00000000 0.00012320 0.00012320 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00000267 -0.00009003 -0.00009270 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.6196 -4.6115 -3.0650 -3.0606 -3.0501 -3.0557 -1.7148 -1.5601 -1.1165 -0.9806 1 FE1 1s 0.0157 0.4297 -0.0006 -0.0026 0.0048 -0.0007 0.0144 -0.0111 0.0297 0.0292 2 FE1 1s 0.0276 0.7551 -0.0015 -0.0049 0.0114 -0.0012 0.0303 -0.0231 0.0631 0.0605 3 FE1 1s 0.0191 0.5182 0.0006 -0.0044 -0.0008 -0.0015 0.0210 -0.0182 0.0483 0.0580 4 FE1 1s 0.0018 0.0249 0.0029 0.0097 0.0009 0.0050 -0.0645 0.0413 -0.0549 -0.0945 5 FE1 1s -0.0021 -0.0183 -0.0161 0.0065 0.0061 -0.0001 0.0125 0.0078 0.0520 0.0026 6 FE1 1s -0.0001 0.0000 -0.0006 0.0014 0.0010 0.0005 0.0009 -0.0004 -0.0012 0.0086 7 FE1 2px 0.0000 -0.0009 -0.0380 -0.0587 0.0847 -0.0125 -0.0024 -0.0039 -0.0028 -0.0031 8 FE1 2px -0.0002 -0.0053 -0.2511 -0.3881 0.5599 -0.0828 -0.0168 -0.0270 -0.0196 -0.0218 9 FE1 2px -0.0001 -0.0049 -0.1374 -0.2122 0.3055 -0.0449 -0.0058 -0.0095 -0.0095 -0.0063 10 FE1 2px -0.0002 0.0001 -0.0028 -0.0030 0.0050 -0.0033 0.0091 0.0187 0.0120 0.0237 11 FE1 2px -0.0005 0.0000 0.0000 0.0004 0.0006 -0.0009 0.0021 -0.0018 0.0002 -0.0089 12 FE1 2pz 0.0000 -0.0002 0.0663 0.0546 0.0688 0.0081 -0.0041 0.0028 -0.0073 -0.0020 13 FE1 2pz -0.0002 -0.0014 0.4378 0.3606 0.4548 0.0539 -0.0285 0.0198 -0.0512 -0.0143 14 FE1 2pz 0.0000 -0.0002 0.2409 0.1989 0.2498 0.0297 -0.0112 0.0086 -0.0220 -0.0038 15 FE1 2pz 0.0016 -0.0043 0.0043 -0.0044 -0.0007 -0.0034 0.0189 -0.0192 0.0099 0.0020 16 FE1 2pz 0.0000 0.0036 0.0019 -0.0020 -0.0026 -0.0002 -0.0065 -0.0015 -0.0169 -0.0261 17 FE1 3d0 0.0001 0.0012 -0.0020 -0.0023 0.0008 -0.0004 -0.0021 0.0009 -0.0161 0.0140 18 FE1 3d0 -0.0003 0.0001 -0.0030 0.0020 0.0015 0.0012 -0.0021 0.0019 -0.0117 0.0066 19 FE1 3d0 0.0004 0.0035 0.0048 0.0030 0.0024 0.0015 -0.0080 0.0008 0.0027 0.0103 20 FE1 3d1+ 0.0000 -0.0005 -0.0043 -0.0038 -0.0032 -0.0006 -0.0078 -0.0133 -0.0170 -0.0161 21 FE1 3d1+ -0.0001 -0.0001 -0.0027 -0.0023 -0.0007 -0.0009 -0.0064 -0.0112 -0.0092 -0.0138 22 FE1 3d1+ 0.0010 -0.0002 0.0015 -0.0002 0.0010 0.0021 -0.0002 -0.0002 -0.0079 -0.0103 23 FE1 3d2+ 0.0001 0.0006 0.0030 0.0040 -0.0040 0.0007 0.0048 0.0081 0.0076 0.0140 24 FE1 3d2+ -0.0003 -0.0013 0.0016 0.0024 -0.0022 0.0006 0.0023 0.0058 0.0008 0.0071 25 FE1 3d2+ 0.0015 0.0001 -0.0003 -0.0022 0.0013 0.0002 -0.0041 0.0029 0.0073 0.0124 26 FE1 4f0 0.0000 -0.0001 -0.0001 -0.0003 -0.0001 -0.0001 -0.0004 0.0002 -0.0001 -0.0011 27 FE1 4f1+ 0.0000 -0.0001 -0.0002 -0.0003 0.0001 0.0000 0.0003 0.0005 0.0007 -0.0001 28 FE1 4f2+ 0.0000 0.0002 -0.0002 0.0000 -0.0008 0.0000 -0.0003 -0.0007 -0.0004 -0.0004 29 FE1 4f3+ 0.0000 -0.0001 0.0001 0.0003 -0.0008 0.0001 -0.0004 0.0003 -0.0003 -0.0010 30 FE2 1s 0.4318 -0.0160 0.0036 -0.0029 -0.0002 0.0012 0.0145 -0.0108 0.0285 -0.0335 31 FE2 1s 0.7637 -0.0284 0.0076 -0.0068 -0.0008 0.0027 0.0310 -0.0225 0.0609 -0.0699 32 FE2 1s 0.5113 -0.0186 0.0028 0.0002 0.0014 0.0009 0.0194 -0.0177 0.0450 -0.0646 33 FE2 1s 0.0238 -0.0029 -0.0073 0.0005 -0.0033 -0.0031 -0.0550 0.0381 -0.0435 0.0983 34 FE2 1s -0.0068 0.0113 0.0156 -0.0077 -0.0050 -0.0003 0.0004 -0.0117 -0.0204 -0.0080 35 FE2 1s 0.0011 0.0006 0.0015 -0.0019 -0.0012 -0.0005 -0.0003 -0.0010 -0.0049 -0.0041 36 FE2 2px -0.0004 0.0000 0.0141 -0.0322 -0.0005 0.1053 -0.0024 -0.0039 -0.0027 0.0036 37 FE2 2px -0.0022 0.0001 0.0935 -0.2134 -0.0035 0.6983 -0.0169 -0.0271 -0.0191 0.0252 38 FE2 2px -0.0022 0.0001 0.0503 -0.1141 -0.0021 0.3722 -0.0052 -0.0092 -0.0094 0.0102 39 FE2 2px -0.0004 -0.0001 0.0018 -0.0031 -0.0002 0.0133 0.0032 0.0191 0.0083 -0.0263 40 FE2 2px 0.0001 -0.0001 0.0006 -0.0006 -0.0002 0.0007 -0.0008 -0.0015 0.0051 -0.0085 41 FE2 2pz 0.0007 0.0000 -0.0783 0.0693 0.0176 0.0319 0.0043 -0.0029 0.0072 -0.0020 42 FE2 2pz 0.0043 0.0001 -0.5192 0.4591 0.1167 0.2113 0.0295 -0.0201 0.0509 -0.0143 43 FE2 2pz 0.0027 -0.0002 -0.2798 0.2471 0.0626 0.1132 0.0109 -0.0080 0.0204 -0.0007 44 FE2 2pz 0.0048 -0.0026 -0.0081 0.0008 -0.0027 -0.0003 -0.0124 0.0147 -0.0116 -0.0059 45 FE2 2pz -0.0006 0.0028 0.0050 -0.0033 -0.0017 -0.0008 0.0013 -0.0024 0.0027 -0.0283 46 FE2 3d0 0.0001 0.0001 -0.0033 0.0022 0.0002 0.0021 -0.0037 0.0045 -0.0901 -0.1364 47 FE2 3d0 0.0015 -0.0003 -0.0023 -0.0014 -0.0019 0.0007 -0.0031 0.0028 -0.0364 -0.0455 48 FE2 3d0 -0.0040 -0.0020 -0.0036 0.0019 0.0002 -0.0046 0.0045 -0.0019 0.0189 -0.0461 49 FE2 3d1+ -0.0009 0.0000 0.0019 -0.0022 -0.0003 0.0018 0.0071 0.0148 0.0300 0.0047 50 FE2 3d1+ -0.0002 0.0000 0.0012 -0.0016 -0.0001 0.0015 0.0063 0.0125 0.0142 -0.0051 51 FE2 3d1+ 0.0007 -0.0001 0.0007 -0.0004 0.0000 0.0023 -0.0050 0.0015 -0.0017 -0.0009 52 FE2 3d2+ -0.0005 0.0000 0.0003 0.0000 -0.0001 -0.0018 0.0037 0.0071 -0.0124 -0.0453 53 FE2 3d2+ -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0008 0.0026 0.0061 -0.0039 -0.0198 54 FE2 3d2+ 0.0000 0.0002 -0.0003 -0.0013 0.0004 0.0023 -0.0013 0.0020 0.0093 -0.0019 55 FE2 4f0 0.0001 0.0000 -0.0058 0.0049 0.0012 0.0028 0.0006 -0.0004 0.0001 -0.0015 56 FE2 4f1+ -0.0001 0.0000 -0.0004 0.0011 0.0000 -0.0041 0.0003 0.0006 0.0008 0.0003 57 FE2 4f2+ -0.0001 0.0000 -0.0015 0.0034 0.0001 -0.0109 0.0006 0.0010 0.0005 -0.0008 58 FE2 4f3+ 0.0000 0.0000 0.0063 -0.0055 -0.0014 -0.0032 -0.0006 0.0005 -0.0005 0.0012 59 H1 1s 0.0002 0.0000 0.0000 -0.0002 -0.0001 -0.0001 -0.0038 0.1121 0.0327 -0.0024 60 H1 1s -0.0013 -0.0008 -0.0001 -0.0005 -0.0003 -0.0016 0.0058 0.0092 0.0118 -0.0057 61 H23 1s 0.0003 0.0002 0.0000 -0.0002 -0.0004 0.0001 -0.1507 -0.0134 0.2820 -0.0139 62 H23 1s -0.0014 -0.0010 -0.0006 -0.0021 -0.0012 0.0011 0.0181 -0.0026 0.0276 0.0133 63 O1 1s -0.0009 -0.0007 0.0041 0.0020 -0.0013 -0.0048 0.0184 -0.4378 -0.0174 -0.0003 64 O1 1s -0.0012 -0.0002 -0.0039 -0.0036 0.0012 0.0000 -0.0198 0.5171 0.0164 -0.0029 65 O1 2px -0.0006 -0.0007 0.0040 0.0019 -0.0010 -0.0035 0.0031 0.0311 0.0674 -0.0053 66 O1 2px 0.0002 -0.0001 0.0035 0.0031 0.0000 0.0002 0.0008 0.0072 0.0520 -0.0072 67 O1 2px 0.0016 0.0017 -0.0006 0.0027 -0.0008 -0.0005 -0.0112 0.0213 -0.0063 0.0017 68 O1 2pz -0.0006 0.0008 -0.0009 -0.0029 0.0009 -0.0044 0.0003 0.0029 0.0001 -0.0385 69 O1 2pz 0.0008 -0.0001 -0.0018 -0.0030 0.0012 -0.0012 -0.0007 0.0035 -0.0001 -0.0292 70 O1 2pz 0.0004 0.0026 0.0046 0.0000 -0.0012 0.0028 -0.0021 -0.0023 -0.0055 0.0246 71 O1 3d0 0.0001 0.0001 0.0002 -0.0004 0.0005 0.0003 0.0004 -0.0060 -0.0009 0.0001 72 O1 3d1+ 0.0002 -0.0003 0.0006 0.0015 -0.0003 0.0013 0.0000 0.0000 0.0000 0.0016 73 O1 3d2+ 0.0002 0.0002 -0.0011 -0.0004 0.0000 0.0004 -0.0009 0.0171 0.0013 -0.0003 74 O23 1s -0.0017 -0.0006 0.0075 -0.0053 0.0040 0.0023 0.6536 0.0372 0.0507 0.0024 75 O23 1s -0.0021 -0.0010 -0.0036 0.0000 -0.0069 -0.0007 -0.7358 -0.0503 -0.0771 0.0077 76 O23 2px 0.0006 0.0004 -0.0036 0.0014 -0.0020 -0.0002 0.0241 0.0118 -0.3428 0.0441 77 O23 2px -0.0004 -0.0002 -0.0028 -0.0023 -0.0020 0.0021 0.0071 0.0029 -0.2696 0.0380 78 O23 2px 0.0005 -0.0017 0.0009 -0.0019 0.0000 0.0001 0.0259 0.0018 -0.0318 0.0300 79 O23 2py 0.0010 0.0007 -0.0058 0.0038 -0.0041 -0.0019 0.0402 0.0134 -0.6432 0.0159 80 O23 2py -0.0002 0.0000 -0.0031 0.0002 -0.0060 -0.0005 0.0079 0.0046 -0.5102 0.0222 81 O23 2py -0.0034 -0.0035 0.0009 -0.0014 -0.0002 -0.0002 0.0515 -0.0033 -0.0601 0.0086 82 O23 2pz -0.0012 0.0006 0.0029 -0.0042 -0.0051 0.0020 0.0002 -0.0007 -0.0180 -0.8166 83 O23 2pz 0.0013 -0.0011 -0.0001 -0.0010 -0.0043 0.0007 0.0031 0.0003 -0.0140 -0.6100 84 O23 2pz 0.0035 0.0046 0.0089 -0.0020 0.0014 -0.0005 -0.0068 -0.0044 -0.0271 0.0334 85 O23 3d2- 0.0003 0.0004 -0.0018 0.0001 -0.0010 0.0004 -0.0230 -0.0009 0.0166 -0.0004 86 O23 3d1- -0.0005 0.0006 0.0006 -0.0012 -0.0025 0.0008 -0.0003 -0.0001 0.0018 -0.0025 87 O23 3d0 0.0002 0.0001 0.0009 0.0003 -0.0001 -0.0005 0.0074 0.0005 -0.0144 0.0025 88 O23 3d1+ -0.0003 0.0003 0.0000 -0.0009 -0.0009 -0.0005 0.0000 0.0000 0.0011 -0.0018 89 O23 3d2+ -0.0002 -0.0002 0.0008 -0.0010 0.0013 0.0007 0.0155 0.0015 -0.0080 0.0005 90 N12 1s 0.0000 0.0014 0.0005 0.0002 0.0019 0.0000 -0.0012 0.0008 -0.0049 -0.0160 91 N12 2px 0.0000 0.0002 -0.0005 -0.0003 -0.0013 0.0000 0.0016 -0.0011 0.0110 0.0390 92 N12 2px -0.0002 -0.0001 -0.0001 0.0008 -0.0029 -0.0007 -0.0013 -0.0072 0.0069 0.0361 93 N12 2py 0.0000 0.0005 -0.0009 -0.0004 -0.0025 -0.0001 0.0019 -0.0028 0.0188 0.0652 94 N12 2py 0.0010 0.0001 0.0001 -0.0008 -0.0022 0.0005 -0.0024 -0.0017 0.0146 0.0616 95 N12 2pz 0.0000 0.0004 -0.0006 -0.0002 -0.0020 0.0000 0.0017 -0.0026 0.0156 0.0549 96 N12 2pz -0.0004 -0.0009 -0.0023 -0.0013 -0.0038 -0.0005 0.0024 -0.0004 0.0119 0.0578 97 N3 1s 0.0000 0.0006 0.0006 0.0008 -0.0003 0.0002 -0.0001 0.0005 -0.0008 -0.0021 98 N3 2px 0.0000 -0.0001 0.0008 0.0009 -0.0002 0.0002 -0.0006 0.0005 -0.0018 -0.0066 99 N3 2px -0.0001 -0.0015 -0.0015 -0.0012 -0.0004 -0.0004 0.0006 -0.0008 0.0017 0.0005 100 N3 2pz 0.0000 0.0002 -0.0006 -0.0006 0.0003 -0.0001 0.0010 -0.0006 0.0024 0.0105 101 N3 2pz 0.0000 -0.0016 -0.0018 -0.0023 0.0006 -0.0001 0.0026 -0.0003 -0.0001 0.0120 102 N45 1s 0.0016 -0.0001 0.0013 -0.0015 -0.0003 0.0007 -0.0013 0.0009 -0.0043 0.0169 103 N45 2px 0.0001 0.0000 -0.0011 0.0012 0.0003 -0.0004 0.0016 -0.0013 0.0094 -0.0408 104 N45 2px -0.0017 -0.0002 -0.0023 0.0034 0.0001 -0.0027 -0.0013 -0.0071 0.0053 -0.0324 105 N45 2py 0.0001 0.0000 -0.0021 0.0022 0.0004 -0.0010 0.0022 -0.0030 0.0164 -0.0657 106 N45 2py -0.0025 -0.0002 -0.0037 0.0028 0.0009 -0.0009 0.0019 -0.0023 0.0168 -0.0659 107 N45 2pz 0.0001 0.0000 0.0017 -0.0018 -0.0003 0.0009 -0.0022 0.0028 -0.0125 0.0587 108 N45 2pz -0.0018 0.0003 0.0019 -0.0009 -0.0001 -0.0021 0.0036 -0.0028 -0.0064 0.0405 109 N6 1s 0.0008 -0.0001 0.0004 -0.0002 -0.0002 -0.0014 -0.0003 0.0007 -0.0022 0.0101 110 N6 2px 0.0000 0.0000 0.0008 -0.0004 -0.0002 -0.0024 -0.0014 0.0014 -0.0096 0.0481 111 N6 2px 0.0011 0.0001 0.0011 -0.0006 -0.0003 -0.0018 -0.0023 -0.0003 -0.0100 0.0504 112 N6 2pz 0.0000 0.0000 0.0005 -0.0002 -0.0002 -0.0018 -0.0014 0.0009 -0.0068 0.0369 113 N6 2pz -0.0004 0.0001 0.0008 -0.0001 0.0000 -0.0018 -0.0012 -0.0008 -0.0054 0.0312 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.9474 -0.8646 -0.8571 -0.8354 -0.8184 -0.7857 -0.7672 -0.9186 -1.0404 -0.9382 1 FE1 1s -0.0186 -0.0067 0.0053 0.0237 -0.0314 0.0021 0.0010 -0.0072 -0.0095 0.0006 2 FE1 1s -0.0386 -0.0138 0.0103 0.0502 -0.0567 0.0039 0.0021 -0.0105 -0.0170 -0.0005 3 FE1 1s -0.0370 -0.0142 0.0134 0.0438 -0.0959 0.0048 0.0048 -0.0283 -0.0273 0.0082 4 FE1 1s 0.0664 0.0123 -0.0068 0.0237 0.0532 0.0939 -0.1307 0.0079 0.0032 -0.0342 5 FE1 1s -0.0283 0.1416 -0.1275 -0.2427 -0.1184 -0.3143 0.2697 0.0557 -0.0155 -0.0248 6 FE1 1s 0.0017 -0.0022 -0.0141 0.0520 0.0136 0.0085 -0.0391 -0.0370 -0.0375 -0.0019 7 FE1 2px -0.0060 -0.0002 -0.0009 0.0061 -0.0038 -0.0008 0.0024 0.0002 0.0031 -0.0004 8 FE1 2px -0.0427 -0.0011 -0.0064 0.0435 -0.0268 -0.0059 0.0174 0.0007 0.0222 -0.0032 9 FE1 2px -0.0195 -0.0007 -0.0012 0.0241 -0.0232 0.0071 0.0026 0.0280 0.0213 -0.0003 10 FE1 2px 0.0336 -0.0074 0.0145 -0.0561 0.0171 -0.0132 -0.0762 0.0028 -0.0354 0.0163 11 FE1 2px 0.0149 0.0061 -0.0009 -0.0595 0.1099 0.0038 0.0746 -0.1217 -0.0844 0.0057 12 FE1 2pz 0.0038 -0.0013 0.0008 0.0022 -0.0065 0.0031 -0.0041 0.0010 -0.0028 -0.0008 13 FE1 2pz 0.0271 -0.0090 0.0059 0.0154 -0.0459 0.0218 -0.0291 0.0073 -0.0200 -0.0056 14 FE1 2pz 0.0106 -0.0084 0.0020 0.0265 -0.0475 0.0241 -0.0344 -0.0175 -0.0198 -0.0014 15 FE1 2pz -0.0278 0.0279 0.0078 -0.1810 0.1315 -0.1368 0.2175 0.0222 0.1057 0.0415 16 FE1 2pz 0.0106 -0.0102 0.0326 -0.0580 0.1168 0.0056 0.0426 0.0909 0.1057 0.0061 17 FE1 3d0 0.0118 -0.0092 0.0136 0.0031 -0.0037 -0.0134 0.0231 0.0836 -0.0002 -0.3831 18 FE1 3d0 0.0109 -0.0034 0.0024 0.0090 0.0063 -0.0060 0.0047 0.0190 -0.0055 -0.1338 19 FE1 3d0 0.0117 -0.0526 0.0179 0.1863 0.0309 0.1145 -0.1563 0.0209 -0.0141 -0.0259 20 FE1 3d1+ -0.0455 0.0058 -0.0024 0.0133 0.0186 -0.0211 0.0361 0.5699 -0.3851 -0.4339 21 FE1 3d1+ -0.0243 0.0037 -0.0034 0.0022 0.0263 -0.0176 0.0324 0.1586 -0.1501 -0.1436 22 FE1 3d1+ -0.0053 0.0149 -0.0108 -0.0296 0.0820 0.0150 0.1121 -0.2047 -0.0904 -0.0033 23 FE1 3d2+ 0.0174 -0.0080 0.0055 -0.0172 -0.0095 0.0213 -0.0344 -0.4811 0.0520 -0.6079 24 FE1 3d2+ 0.0066 -0.0068 0.0054 -0.0051 -0.0182 0.0152 -0.0319 -0.1304 0.0320 -0.2012 25 FE1 3d2+ 0.0110 -0.0119 0.0006 0.0116 -0.0277 0.1012 0.0187 0.0519 0.0199 -0.0080 26 FE1 4f0 -0.0002 0.0005 -0.0009 -0.0002 0.0001 0.0006 -0.0009 0.0003 -0.0013 -0.0003 27 FE1 4f1+ 0.0014 0.0000 -0.0004 0.0003 -0.0004 0.0001 0.0001 -0.0003 0.0001 0.0007 28 FE1 4f2+ -0.0009 0.0004 0.0000 0.0007 -0.0001 -0.0004 0.0007 -0.0011 0.0023 0.0009 29 FE1 4f3+ 0.0000 0.0002 -0.0002 0.0001 -0.0002 0.0005 -0.0008 0.0011 -0.0003 0.0014 30 FE2 1s -0.0171 0.0099 0.0099 -0.0343 -0.0216 0.0050 0.0012 -0.0005 0.0002 0.0007 31 FE2 1s -0.0355 0.0198 0.0209 -0.0686 -0.0379 0.0094 0.0015 0.0004 0.0023 0.0021 32 FE2 1s -0.0341 0.0240 0.0169 -0.0793 -0.0692 0.0159 0.0023 -0.0061 -0.0068 -0.0024 33 FE2 1s 0.0489 -0.0174 0.0091 -0.0324 -0.0217 -0.1107 0.1560 -0.0029 0.0273 0.0191 34 FE2 1s 0.0099 -0.1576 0.1297 0.2649 0.1651 0.3229 -0.2866 -0.0159 0.0249 0.0241 35 FE2 1s 0.0009 0.0049 0.0049 -0.0457 0.0227 -0.0148 0.0416 0.0319 0.0398 0.0030 36 FE2 2px -0.0054 0.0000 0.0029 -0.0038 0.0028 0.0096 -0.0005 0.0000 -0.0007 0.0005 37 FE2 2px -0.0381 0.0001 0.0203 -0.0272 0.0203 0.0682 -0.0033 0.0003 -0.0051 0.0037 38 FE2 2px -0.0155 0.0014 0.0100 -0.0057 0.0103 0.0556 0.0148 0.0030 0.0030 0.0012 39 FE2 2px 0.0318 0.0249 -0.0196 0.0225 -0.0188 -0.0884 0.0516 -0.0579 -0.0230 -0.0057 40 FE2 2px 0.0095 0.0063 0.0009 0.0053 -0.0445 -0.2138 -0.1334 0.0230 0.0065 0.0015 41 FE2 2pz -0.0034 0.0005 -0.0001 0.0053 0.0066 0.0019 -0.0050 -0.0002 0.0002 0.0006 42 FE2 2pz -0.0243 0.0037 -0.0010 0.0374 0.0470 0.0138 -0.0360 -0.0016 0.0013 0.0044 43 FE2 2pz -0.0078 -0.0047 -0.0027 0.0491 0.0457 0.0116 -0.0372 -0.0025 -0.0010 0.0004 44 FE2 2pz 0.0163 -0.0082 0.0561 -0.2251 -0.1036 -0.0980 0.2294 0.0150 0.0440 0.0246 45 FE2 2pz -0.0087 -0.0009 0.0344 -0.1117 -0.0599 0.0163 0.0579 0.0029 0.0268 0.0114 46 FE2 3d0 0.1630 -0.2613 0.7473 0.1194 0.0324 -0.0913 0.1176 -0.0053 0.0032 0.0281 47 FE2 3d0 0.0626 -0.0973 0.2734 0.0342 0.0158 -0.0395 0.0551 0.0030 0.0089 0.0136 48 FE2 3d0 0.0003 0.0142 0.0379 -0.1638 0.0015 -0.1255 0.1181 0.0232 0.0257 0.0095 49 FE2 3d1+ 0.1445 0.4417 0.1070 0.1455 -0.0245 0.0396 0.1014 -0.0032 -0.0575 0.0096 50 FE2 3d1+ 0.0629 0.1564 0.0304 0.0651 -0.0039 0.0590 0.0797 -0.0065 -0.0191 0.0024 51 FE2 3d1+ 0.0112 0.0189 0.0014 -0.0032 0.0381 0.1524 0.1581 -0.0792 -0.0278 -0.0009 52 FE2 3d2+ -0.1106 -0.6292 -0.1760 -0.1345 0.0244 0.0240 0.0045 0.0016 0.0759 -0.0163 53 FE2 3d2+ -0.0341 -0.2278 -0.0649 -0.0431 0.0119 0.0433 0.0374 -0.0070 0.0233 -0.0060 54 FE2 3d2+ 0.0093 -0.0293 -0.0126 0.0407 -0.0229 0.0724 0.0116 0.0912 0.0625 -0.0121 55 FE2 4f0 0.0005 -0.0003 0.0019 0.0008 0.0009 0.0012 -0.0003 0.0001 0.0000 -0.0003 56 FE2 4f1+ 0.0016 0.0008 -0.0011 0.0002 0.0000 -0.0004 -0.0006 0.0001 0.0000 0.0002 57 FE2 4f2+ 0.0009 -0.0021 -0.0014 0.0009 0.0000 -0.0013 0.0000 0.0000 -0.0007 0.0001 58 FE2 4f3+ 0.0004 0.0007 0.0002 -0.0002 -0.0008 -0.0006 0.0012 0.0000 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-0.1835 0.2415 -0.0150 0.0724 -0.0854 -0.0783 0.0068 -0.0452 83 O23 2pz -0.0180 0.0430 -0.1467 0.1825 -0.0268 0.0338 -0.0771 -0.0566 0.0248 -0.0332 84 O23 2pz 0.0134 -0.1284 0.0318 0.4284 0.1289 0.3986 -0.2804 -0.2015 -0.1604 -0.0008 85 O23 3d2- 0.0073 -0.0017 0.0044 0.0005 -0.0001 -0.0013 0.0010 0.0036 -0.0040 0.0006 86 O23 3d1- 0.0010 0.0021 0.0021 -0.0027 -0.0012 -0.0034 -0.0004 0.0046 0.0010 -0.0004 87 O23 3d0 -0.0048 0.0055 -0.0039 0.0002 0.0007 0.0017 -0.0007 -0.0002 0.0014 0.0028 88 O23 3d1+ -0.0003 -0.0033 0.0001 -0.0035 0.0006 0.0002 0.0010 0.0026 0.0007 0.0029 89 O23 3d2+ 0.0008 0.0059 -0.0022 0.0010 -0.0002 -0.0002 -0.0003 -0.0022 -0.0024 0.0056 90 N12 1s 0.0054 0.0150 -0.0071 -0.0519 0.1010 -0.0396 0.0518 -0.0117 -0.0028 0.0015 91 N12 2px -0.0113 -0.0377 0.0186 0.1271 -0.2425 0.1008 -0.1300 0.0405 0.0055 -0.0108 92 N12 2px -0.0186 -0.0490 0.0222 0.1753 -0.2672 0.0993 -0.1671 0.1410 0.0594 -0.0031 93 N12 2py -0.0215 -0.0658 0.0301 0.2281 -0.4255 0.1725 -0.2201 0.0736 0.0188 -0.0001 94 N12 2py -0.0122 -0.0734 0.0356 0.2358 -0.3652 0.1984 -0.2197 0.0975 0.0119 -0.0176 95 N12 2pz -0.0183 -0.0539 0.0249 0.1855 -0.3443 0.1385 -0.1754 0.0595 0.0144 -0.0131 96 N12 2pz -0.0176 -0.0552 0.0258 0.1977 -0.4119 0.1542 -0.2242 0.0684 -0.0156 0.0048 97 N3 1s 0.0009 0.0004 -0.0007 -0.0012 0.0030 -0.0002 -0.0007 0.0681 0.0602 -0.0031 98 N3 2px 0.0018 0.0022 -0.0028 -0.0062 0.0110 -0.0014 0.0022 0.1755 0.1642 -0.0068 99 N3 2px -0.0061 0.0016 -0.0043 0.0014 -0.0514 0.0092 -0.0060 0.1657 0.1114 -0.0048 100 N3 2pz -0.0022 -0.0018 0.0047 0.0036 -0.0061 -0.0033 0.0027 -0.3742 -0.3147 0.0156 101 N3 2pz -0.0028 -0.0014 0.0039 0.0003 -0.0183 0.0097 0.0131 -0.3821 -0.2782 0.0138 102 N45 1s 0.0054 -0.0097 -0.0091 0.0683 0.0582 -0.0566 -0.0813 0.0015 -0.0030 0.0008 103 N45 2px -0.0143 0.0136 0.0160 -0.1682 -0.1400 0.1378 0.2021 -0.0014 0.0113 -0.0025 104 N45 2px -0.0151 0.0336 0.0300 -0.1742 -0.0924 0.2462 0.2691 -0.0274 0.0019 -0.0021 105 N45 2py -0.0202 0.0485 0.0368 -0.2863 -0.2374 0.2513 0.3481 -0.0010 0.0165 -0.0038 106 N45 2py -0.0161 0.0266 0.0318 -0.2542 -0.1974 0.2086 0.3153 0.0283 0.0341 -0.0076 107 N45 2pz 0.0166 -0.0246 -0.0418 0.2347 0.1917 -0.2101 -0.2876 0.0008 -0.0147 0.0026 108 N45 2pz 0.0201 -0.0587 -0.0135 0.2886 0.2582 -0.2317 -0.3775 0.0139 -0.0169 0.0041 109 N6 1s 0.0039 -0.0086 -0.0042 0.0383 0.0433 0.0729 0.0194 -0.0011 0.0038 -0.0018 110 N6 2px 0.0181 -0.0405 -0.0157 0.1864 0.2072 0.3654 0.0971 -0.0029 0.0206 -0.0091 111 N6 2px 0.0098 -0.0454 -0.0174 0.1769 0.1895 0.4309 0.1245 -0.0031 0.0230 -0.0110 112 N6 2pz 0.0101 -0.0321 -0.0195 0.1285 0.1469 0.2670 0.0715 -0.0014 0.0152 -0.0067 113 N6 2pz 0.0126 -0.0333 -0.0053 0.1519 0.1846 0.2976 0.0765 -0.0150 0.0091 -0.0060 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.9751 -1.0646 -0.3915 -0.1879 -0.1775 -0.1616 -0.1490 -0.1213 -0.1081 -0.1034 1 FE1 1s 0.0019 0.0113 0.0354 -0.0070 0.0138 -0.0009 0.0005 -0.0224 0.0011 -0.0216 2 FE1 1s 0.0031 0.0192 0.0793 -0.0133 0.0311 -0.0006 0.0012 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-0.0132 -0.0027 -0.0005 0.0061 0.0108 0.0273 15 FE1 2pz 0.0311 -0.1211 0.2487 -0.0935 0.1680 0.1318 0.0015 -0.1671 -0.0971 -0.2093 16 FE1 2pz 0.0024 -0.0992 0.0440 1.3270 -0.6188 -0.9858 0.1187 0.5639 -1.6961 0.3218 17 FE1 3d0 -0.7675 0.0387 0.0086 -0.0141 0.0158 0.0165 -0.0048 -0.0302 0.0166 -0.0126 18 FE1 3d0 -0.2631 0.0190 -0.0042 0.0058 0.0060 0.0133 -0.0022 -0.0105 0.0008 -0.0080 19 FE1 3d0 -0.0158 0.0345 -0.0131 0.2006 -0.0612 0.0063 0.0268 0.1102 -0.0857 0.0223 20 FE1 3d1+ 0.2847 0.1754 0.0085 0.0157 -0.0148 -0.0216 -0.0221 0.0072 -0.0216 0.0153 21 FE1 3d1+ 0.0962 0.0771 -0.0014 0.0036 -0.0164 -0.0006 -0.0093 0.0149 -0.0008 -0.0070 22 FE1 3d1+ 0.0006 0.1045 -0.0799 0.0281 0.1025 0.0679 -0.3219 0.0509 -0.0043 -0.1651 23 FE1 3d2+ 0.2403 -0.3227 0.0014 -0.0040 0.0081 0.0043 0.0034 0.0099 0.0075 -0.0193 24 FE1 3d2+ 0.0753 -0.1293 -0.0025 -0.0020 0.0061 -0.0052 -0.0069 -0.0129 -0.0007 0.0118 25 FE1 3d2+ 0.0048 0.0117 -0.0108 0.0105 -0.0531 0.0700 0.1590 0.3753 0.0655 -0.3625 26 FE1 4f0 0.0008 0.0012 0.0007 0.0001 0.0003 -0.0001 -0.0001 -0.0002 -0.0006 -0.0005 27 FE1 4f1+ 0.0020 -0.0002 0.0000 0.0001 0.0001 -0.0001 0.0000 -0.0007 -0.0001 0.0003 28 FE1 4f2+ -0.0006 -0.0001 0.0002 -0.0001 -0.0002 0.0001 0.0006 0.0000 0.0001 0.0001 29 FE1 4f3+ -0.0006 0.0011 0.0006 0.0000 0.0000 -0.0005 0.0000 0.0001 -0.0003 -0.0001 30 FE2 1s 0.0002 0.0011 0.0210 0.0118 0.0057 -0.0086 -0.0005 -0.0121 -0.0095 -0.0124 31 FE2 1s 0.0017 -0.0001 0.0467 0.0268 0.0142 -0.0148 -0.0015 -0.0265 -0.0202 -0.0292 32 FE2 1s -0.0060 0.0114 0.0410 0.0241 0.0058 -0.0346 0.0011 -0.0285 -0.0254 -0.0205 33 FE2 1s 0.0124 -0.0314 -0.2412 -0.1754 -0.0865 -0.0371 -0.0732 0.2379 0.4105 0.1370 34 FE2 1s 0.0029 0.0607 -0.3081 2.6262 -0.5976 -0.5559 0.3241 1.0461 -2.2395 0.8089 35 FE2 1s 0.0045 -0.0407 -0.0720 -0.5668 -0.2025 -0.0040 -0.0468 0.4745 -3.8799 -0.1105 36 FE2 2px -0.0006 -0.0006 -0.0023 -0.0004 0.0023 -0.0012 0.0019 0.0006 0.0004 0.0001 37 FE2 2px -0.0040 -0.0041 -0.0164 -0.0026 0.0164 -0.0088 0.0137 0.0041 0.0029 0.0008 38 FE2 2px -0.0017 -0.0015 -0.0038 -0.0025 -0.0056 0.0015 0.0054 0.0095 0.0050 -0.0002 39 FE2 2px 0.0101 0.0048 -0.0111 0.0451 0.1932 -0.0714 -0.0500 -0.2531 -0.1267 0.1214 40 FE2 2px 0.0011 -0.0367 0.0863 0.0270 -0.6375 0.4387 -1.9726 -0.0551 0.0665 0.0272 41 FE2 2pz 0.0010 0.0000 0.0034 -0.0017 -0.0002 -0.0024 -0.0004 -0.0011 -0.0002 -0.0021 42 FE2 2pz 0.0071 -0.0001 0.0245 -0.0122 -0.0013 -0.0176 -0.0028 -0.0079 -0.0014 -0.0149 43 FE2 2pz 0.0004 0.0043 0.0230 0.0222 0.0084 0.0102 -0.0014 -0.0097 -0.0234 -0.0257 44 FE2 2pz 0.0247 -0.0621 -0.1302 -0.2797 -0.0751 -0.2693 -0.0119 0.0778 0.3334 0.2689 45 FE2 2pz 0.0093 -0.0140 -0.1677 1.4787 -0.0477 1.0705 0.3254 0.1664 -2.4035 -0.1970 46 FE2 3d0 0.0529 -0.0125 0.0111 0.0172 0.0067 0.0178 0.0080 -0.0030 -0.0359 -0.0129 47 FE2 3d0 0.0257 -0.0117 0.0073 -0.0064 0.0098 0.0098 0.0021 0.0080 -0.0078 -0.0153 48 FE2 3d0 0.0028 -0.0724 -0.0069 -0.1826 0.0228 0.1095 0.0099 -0.1978 0.1058 0.1974 49 FE2 3d1+ -0.0042 -0.0533 0.0225 -0.0022 -0.0088 -0.0147 0.0726 -0.0936 -0.0265 0.1231 50 FE2 3d1+ 0.0006 -0.0157 0.0149 -0.0003 0.0082 -0.0194 0.0603 -0.0787 -0.0229 0.0941 51 FE2 3d1+ 0.0052 0.0432 0.0176 -0.0075 -0.0793 0.0681 -0.3811 -0.0908 0.0059 0.0576 52 FE2 3d2+ 0.0161 0.0726 0.0326 -0.0047 -0.0079 -0.0142 0.0684 -0.0544 -0.0175 0.0660 53 FE2 3d2+ 0.0061 0.0282 0.0153 -0.0075 0.0007 -0.0148 0.0509 -0.0516 -0.0119 0.0643 54 FE2 3d2+ 0.0095 -0.0460 0.0336 0.0522 -0.0679 0.0725 -0.1918 0.2405 0.0213 -0.2955 55 FE2 4f0 -0.0006 0.0001 -0.0006 -0.0001 -0.0001 0.0005 0.0001 0.0003 -0.0003 0.0007 56 FE2 4f1+ -0.0001 0.0001 0.0002 0.0000 0.0000 -0.0001 0.0002 -0.0009 -0.0003 0.0012 57 FE2 4f2+ 0.0000 -0.0005 -0.0001 -0.0001 0.0001 -0.0001 0.0005 0.0002 0.0000 -0.0001 58 FE2 4f3+ 0.0001 -0.0002 0.0003 0.0002 0.0000 -0.0005 -0.0002 0.0000 0.0003 -0.0003 59 H1 1s -0.0145 -0.0025 -0.0185 -0.0056 -0.0102 0.0213 0.0107 -0.0060 0.0055 0.0556 60 H1 1s -0.0045 0.0180 0.0376 -0.0066 -0.0002 0.0258 -0.0209 0.0717 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1s 0.0158 -0.0122 0.0149 -0.0099 -0.0025 0.0149 0.0244 -0.0118 0.0127 -0.0118 110 N6 2px 0.0280 -0.0827 -0.0081 -0.0335 -0.0549 0.1175 0.0845 -0.0503 -0.0447 0.0837 111 N6 2px 0.0986 -0.1833 -0.1109 -0.0026 -0.2563 0.4320 0.2819 -0.1075 -0.0405 0.2613 112 N6 2pz 0.0202 0.0671 0.0908 0.0680 0.0124 -0.0404 0.0615 -0.0443 0.0931 -0.1568 113 N6 2pz 0.0997 0.1163 0.3275 0.1295 0.1159 -0.0805 0.2436 -0.1762 0.2499 -0.5648 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0254 0.0585 0.0705 0.0983 0.1063 0.1163 0.1241 0.1517 0.1571 0.1916 1 FE1 1s 0.0709 -0.0245 -0.0642 0.0420 -0.0152 -0.0326 0.0093 -0.0029 -0.0076 -0.0030 2 FE1 1s 0.1350 -0.0386 -0.1170 0.0856 -0.0354 -0.0462 0.0177 -0.0039 0.0006 -0.0049 3 FE1 1s 0.2603 -0.1282 -0.2599 0.1270 -0.0282 -0.1961 0.0360 -0.0180 -0.0947 -0.0142 4 FE1 1s -1.6234 1.6484 1.8038 1.0800 -0.1711 2.6542 -0.5375 0.7202 0.7029 -0.0357 5 FE1 1s -1.6684 4.3367 -1.4278 8.6183 2.7119 -6.7300 7.0197 -0.0508 0.9577 3.0843 6 FE1 1s -0.9239 0.4906 -0.3043 0.7656 0.3365 -0.5778 0.6610 0.0122 0.1825 0.1140 7 FE1 2px -0.0047 0.0051 -0.0027 -0.0016 -0.0173 -0.0031 -0.0018 0.0019 0.0008 -0.0006 8 FE1 2px -0.0340 0.0371 -0.0200 -0.0117 -0.1257 -0.0224 -0.0129 0.0136 0.0061 -0.0046 9 FE1 2px -0.0236 0.0331 -0.0255 -0.0136 -0.1026 -0.0209 -0.0073 0.0320 0.0093 0.0118 10 FE1 2px 0.3547 -0.8480 0.5473 0.4070 1.4964 0.1440 0.1827 -0.3293 -0.1557 -0.3204 11 FE1 2px -0.3278 0.1043 0.2634 0.6891 -0.5474 -0.4201 -0.5846 -0.6950 0.1605 0.6123 12 FE1 2pz -0.0008 -0.0042 -0.0041 -0.0045 0.0020 -0.0136 0.0031 0.0015 -0.0011 0.0036 13 FE1 2pz -0.0061 -0.0305 -0.0295 -0.0326 0.0141 -0.0993 0.0221 0.0109 -0.0078 0.0266 14 FE1 2pz -0.0088 0.0023 -0.0210 -0.0089 0.0240 -0.0949 0.0472 0.0111 0.0266 0.0266 15 FE1 2pz 0.1699 -0.4620 0.7415 -1.2849 -0.3051 1.3549 -0.8881 -0.4826 -0.7222 -0.4130 16 FE1 2pz 1.5772 -1.3865 0.6392 -2.3574 -0.9640 1.6135 -2.1013 0.1946 -0.5282 -0.7142 17 FE1 3d0 0.0257 0.0279 0.0238 0.0463 -0.0259 0.0146 -0.0275 0.0448 -0.0674 -0.0289 18 FE1 3d0 -0.0523 0.0422 0.0076 0.1034 0.0081 0.0132 -0.0169 0.0521 -0.0925 -0.0348 19 FE1 3d0 0.3536 -0.1459 -0.5969 -0.8096 0.2950 -0.2830 0.8221 -1.0411 3.0101 0.6128 20 FE1 3d1+ 0.0102 0.0095 0.0057 0.0097 -0.0362 0.0066 -0.0008 -0.0324 -0.0288 0.0445 21 FE1 3d1+ 0.0220 0.0072 -0.0073 0.0086 0.0380 -0.0011 0.0055 -0.0296 -0.0361 0.0436 22 FE1 3d1+ -0.2924 -0.0347 0.1038 -0.0445 -0.2009 -0.2398 -0.4735 0.9188 0.5165 -0.1165 23 FE1 3d2+ 0.0189 0.0062 -0.0043 0.0000 0.0611 0.0243 0.0333 -0.0366 -0.0518 0.0293 24 FE1 3d2+ 0.0170 0.0093 -0.0046 -0.0156 -0.0071 0.0178 0.0662 -0.0459 -0.0559 -0.0110 25 FE1 3d2+ -0.3344 -0.0587 0.1534 0.1637 -0.4539 -0.4487 -0.8620 0.4226 1.0694 -0.3744 26 FE1 4f0 0.0008 0.0012 0.0000 0.0008 0.0003 -0.0003 0.0009 -0.0002 0.0015 -0.0004 27 FE1 4f1+ -0.0015 0.0003 0.0006 -0.0004 -0.0008 0.0002 -0.0007 0.0013 -0.0003 0.0020 28 FE1 4f2+ 0.0009 -0.0002 0.0002 0.0001 0.0019 0.0003 0.0005 -0.0020 -0.0006 -0.0010 29 FE1 4f3+ 0.0005 0.0001 -0.0001 0.0017 -0.0013 0.0020 -0.0007 0.0002 -0.0008 -0.0005 30 FE2 1s 0.0612 0.0626 0.0659 -0.0158 -0.0108 -0.0214 0.0100 0.0285 -0.0103 -0.0332 31 FE2 1s 0.1156 0.1199 0.1272 -0.0163 -0.0283 -0.0260 0.0146 0.0591 -0.0264 -0.0651 32 FE2 1s 0.2249 0.2277 0.2358 -0.1212 -0.0052 -0.1512 0.0602 0.0874 -0.0090 -0.1197 33 FE2 1s -1.3690 -0.9104 -1.3747 2.3336 -0.5145 2.5990 -1.2023 0.1554 -0.9463 0.5402 34 FE2 1s 4.5975 -4.3788 1.4829 -9.9479 -2.6287 4.8232 -6.3397 -0.1528 -0.5733 -2.9762 35 FE2 1s 0.2177 -0.6321 0.1986 -0.8510 -0.2311 0.4190 -0.6440 0.0065 -0.3510 -0.2204 36 FE2 2px -0.0015 -0.0078 0.0002 -0.0007 -0.0049 0.0048 0.0136 0.0082 0.0014 -0.0009 37 FE2 2px -0.0108 -0.0570 0.0016 -0.0048 -0.0357 0.0349 0.0993 0.0599 0.0105 -0.0064 38 FE2 2px -0.0098 -0.0524 0.0119 -0.0076 -0.0399 0.0249 0.0734 0.0627 0.0162 0.0144 39 FE2 2px 0.1769 1.0091 -0.4102 -0.1251 0.5225 -0.3522 -1.1339 -0.7422 -0.2200 -0.4174 40 FE2 2px 0.3734 0.0621 -0.4301 -0.1969 0.5933 0.5945 0.4518 0.4744 -0.1416 0.2683 41 FE2 2pz 0.0010 0.0005 -0.0018 0.0106 -0.0025 0.0087 -0.0019 -0.0029 0.0009 -0.0009 42 FE2 2pz 0.0071 0.0033 -0.0134 0.0772 -0.0183 0.0639 -0.0137 -0.0213 0.0066 -0.0063 43 FE2 2pz -0.0389 0.0409 -0.0190 0.1138 0.0023 0.0248 0.0189 -0.0030 0.0155 -0.0080 44 FE2 2pz 0.8290 -0.3639 0.7367 -1.4341 -0.4107 0.4687 -0.9004 0.4936 -1.2323 -0.2077 45 FE2 2pz 0.9217 -1.6590 0.4518 -2.8461 -0.7468 1.5526 -1.8949 -0.2330 -0.4459 -0.7404 46 FE2 3d0 0.0228 0.0207 -0.0267 0.0815 -0.0091 0.0291 -0.0003 0.0352 -0.0173 -0.0279 47 FE2 3d0 -0.0362 0.0161 -0.0243 0.0625 -0.0020 0.0357 -0.0333 0.0360 -0.0341 -0.0406 48 FE2 3d0 1.0828 -0.6376 0.9969 -1.6127 -0.3081 0.0769 -0.1452 -0.7888 -0.6071 0.7088 49 FE2 3d1+ -0.0856 0.0146 0.0225 0.0425 0.0086 -0.0988 -0.1162 -0.0448 0.0330 -0.0776 50 FE2 3d1+ -0.0553 0.0075 0.0086 0.0228 -0.0142 -0.0497 -0.0540 -0.0129 0.0277 -0.0641 51 FE2 3d1+ 0.0504 0.2711 -0.0501 0.2504 -0.0112 0.0203 0.3076 -0.7281 -0.7320 0.2248 52 FE2 3d2+ -0.0549 0.0413 0.0127 0.0570 0.0199 -0.0695 -0.0706 -0.1106 -0.0682 0.0348 53 FE2 3d2+ -0.0338 0.0347 0.0037 0.0253 -0.0188 -0.0423 0.0081 -0.0881 -0.0609 -0.0115 54 FE2 3d2+ 0.0688 -0.3483 0.0172 -0.3536 0.2965 0.2502 -0.2365 0.9590 0.9841 -0.8004 55 FE2 4f0 -0.0019 0.0005 -0.0001 0.0006 0.0005 -0.0005 0.0007 0.0005 0.0010 0.0003 56 FE2 4f1+ -0.0001 0.0004 0.0002 -0.0007 -0.0005 0.0004 0.0005 0.0013 -0.0005 0.0028 57 FE2 4f2+ 0.0002 -0.0007 -0.0001 -0.0008 -0.0010 0.0006 0.0006 0.0022 0.0008 0.0012 58 FE2 4f3+ 0.0002 0.0018 0.0002 0.0024 -0.0006 0.0016 0.0003 0.0008 -0.0004 -0.0001 59 H1 1s -0.0635 -0.0168 0.0065 -0.0515 0.0313 -0.0339 -0.0196 0.0147 0.0055 0.1648 60 H1 1s -0.4469 -0.1575 0.0304 -0.4654 0.3268 -0.4482 -0.3070 0.4327 0.0448 1.9089 61 H23 1s -0.0913 -0.0563 -0.0302 -0.0918 0.0464 -0.0721 0.0611 -0.1330 0.0660 -0.1706 62 H23 1s -0.7578 -0.4040 -0.3361 -0.5805 0.3769 -0.9934 0.7472 -1.2648 0.0078 -2.2574 63 O1 1s -0.0599 -0.0176 0.0036 -0.0339 0.0665 -0.0370 -0.0340 -0.0147 -0.0240 0.0433 64 O1 1s 0.1940 0.0872 -0.0181 0.2602 -0.6239 0.3877 0.2717 0.2354 0.0846 -0.3547 65 O1 2px -0.0548 -0.0137 -0.0146 0.0079 0.0512 -0.0036 0.0089 -0.1009 -0.0318 -0.1425 66 O1 2px 0.0460 -0.0172 -0.0118 -0.0245 0.1349 0.0111 0.0703 -0.3722 -0.0635 -0.4520 67 O1 2px 0.5087 0.1833 0.1663 0.2700 -0.5871 0.7736 0.4427 -0.2890 -0.0483 -1.5225 68 O1 2pz -0.0328 -0.0466 -0.0088 0.0988 -0.0492 -0.0851 -0.0453 -0.0725 0.0329 0.0285 69 O1 2pz -0.0802 -0.0475 0.0586 0.2465 -0.1020 -0.2072 -0.0754 -0.1401 0.0785 0.0455 70 O1 2pz 0.5259 0.4538 -2.1871 -2.4084 0.2309 1.6661 -0.7606 0.4278 0.5000 -0.8311 71 O1 3d0 0.0035 0.0012 0.0012 0.0078 0.0012 0.0076 -0.0082 0.0033 0.0070 -0.0120 72 O1 3d1+ -0.0011 0.0009 -0.0175 -0.0007 -0.0024 0.0002 -0.0067 -0.0036 -0.0009 0.0004 73 O1 3d2+ -0.0093 -0.0026 0.0006 -0.0039 0.0000 0.0015 -0.0032 0.0038 0.0070 0.0173 74 O23 1s -0.1346 -0.0604 -0.0343 -0.0638 0.0099 -0.0574 0.0386 0.0306 -0.0288 -0.0232 75 O23 1s 0.6046 0.3491 0.2233 0.6203 0.1121 0.6898 -0.4717 -0.1554 0.0916 0.3125 76 O23 2px 0.0699 -0.0033 -0.0270 0.0707 -0.0370 -0.0161 -0.0279 0.0457 0.1138 -0.1627 77 O23 2px 0.0355 -0.0194 -0.0745 0.1876 0.0157 -0.0516 -0.1319 0.0954 0.2398 -0.4182 78 O23 2px -1.2834 -0.5952 0.1174 -1.3546 -0.6407 -1.1619 0.4858 0.8071 0.6355 -2.4758 79 O23 2py 0.1417 0.0675 0.0058 0.0621 0.0528 -0.0112 0.0655 -0.2179 -0.0844 -0.1923 80 O23 2py 0.0679 0.1644 -0.0450 0.2358 0.1848 -0.0281 0.1823 -0.5888 -0.3508 -0.5752 81 O23 2py -0.6927 -0.3195 -0.6190 -0.5484 0.8516 -1.5419 1.0020 -1.3466 -1.3637 -1.4858 82 O23 2pz 0.0457 -0.0470 -0.1750 0.0363 0.0665 0.0262 0.1287 -0.0002 0.0817 0.0505 83 O23 2pz 0.0575 0.0069 -0.2647 0.0926 0.1691 0.0458 0.2692 0.0185 0.1676 0.0867 84 O23 2pz -0.0722 -2.8813 0.0639 -1.1782 -1.0992 1.0251 -2.1037 -0.7262 1.1762 -0.8081 85 O23 3d2- -0.0112 -0.0040 -0.0003 -0.0076 0.0169 0.0042 0.0011 -0.0336 0.0022 -0.0007 86 O23 3d1- -0.0036 0.0302 0.0170 -0.0089 -0.0065 -0.0085 -0.0074 0.0005 0.0028 -0.0007 87 O23 3d0 0.0043 0.0084 0.0023 0.0214 -0.0121 0.0268 -0.0003 0.0029 -0.0149 0.0127 88 O23 3d1+ 0.0025 0.0091 0.0114 -0.0087 0.0095 0.0057 0.0121 0.0078 0.0031 -0.0045 89 O23 3d2+ 0.0157 0.0076 0.0004 0.0133 0.0189 -0.0009 -0.0106 -0.0108 -0.0196 0.0154 90 N12 1s 0.0263 -0.0232 -0.0365 -0.0069 -0.0682 -0.0392 -0.0259 -0.0091 -0.0099 -0.0021 91 N12 2px 0.0143 -0.0922 0.1457 0.0375 -0.0739 0.0224 0.0781 -0.0383 -0.0083 0.0717 92 N12 2px 0.2246 -0.4581 0.6762 0.0048 -0.1163 0.3986 0.6277 -0.5668 -0.0925 0.5265 93 N12 2py -0.0238 0.0966 0.0383 -0.0321 0.0825 0.0754 -0.0232 -0.0235 0.1171 -0.0320 94 N12 2py -0.0322 0.2488 0.2735 -0.3590 0.5760 0.5820 -0.3459 -0.0923 1.3855 -0.1379 95 N12 2pz -0.1820 0.0365 0.0156 -0.0659 0.0463 0.0759 -0.0089 0.0459 -0.1537 -0.0967 96 N12 2pz -0.7365 0.0653 0.2455 -0.1794 0.4383 0.7860 -0.3283 0.4594 -1.6327 -0.6135 97 N3 1s 0.0204 -0.0278 -0.0099 -0.0136 0.0408 0.0013 0.0013 0.0293 -0.0123 -0.0034 98 N3 2px 0.1066 -0.0835 -0.0427 0.0331 -0.0184 -0.0619 -0.0198 0.0255 -0.0477 -0.0051 99 N3 2px 0.3493 -0.4195 -0.1392 0.3562 0.2573 -0.4429 -0.1613 0.4478 -0.5061 -0.0733 100 N3 2pz -0.0518 0.0036 0.0301 0.0365 -0.0498 -0.0095 -0.0835 0.0535 -0.0478 0.0211 101 N3 2pz -0.2755 0.0656 0.1559 0.1559 -0.5694 0.0187 -0.4811 0.2153 -0.3714 -0.1331 102 N45 1s 0.0066 0.0305 0.0224 0.0070 0.0075 -0.0206 0.0648 0.0425 -0.0103 -0.0102 103 N45 2px -0.0067 0.0410 -0.1635 -0.0630 -0.0493 0.0969 0.0258 -0.0311 -0.0390 0.0962 104 N45 2px -0.0093 0.4041 -0.6978 -0.1791 -0.2819 0.3791 0.2320 -0.5927 -0.5105 0.7596 105 N45 2py 0.0156 -0.1516 -0.0287 0.0190 0.0285 0.0759 -0.0661 -0.0653 0.0305 0.0080 106 N45 2py 0.0896 -0.6430 0.0183 0.1214 0.2236 0.2558 -0.6986 -0.3182 0.5939 -0.0589 107 N45 2pz 0.1178 0.0311 0.0187 -0.0710 0.0061 0.0294 -0.0162 0.0291 0.0450 0.0096 108 N45 2pz 1.0001 -0.3690 0.3679 -1.2743 -0.1447 0.3870 0.0418 0.1366 0.0763 0.1401 109 N6 1s 0.0006 0.0387 0.0169 0.0075 0.0051 -0.0423 -0.0262 -0.0004 -0.0028 0.0073 110 N6 2px 0.0369 0.0744 -0.0021 -0.0018 0.0172 -0.0320 0.0237 0.0381 0.0053 -0.0315 111 N6 2px 0.1190 0.4155 -0.0523 -0.0719 0.2175 -0.3039 -0.2991 0.3178 0.0598 -0.1916 112 N6 2pz 0.0278 0.0153 0.0879 -0.0430 -0.0479 -0.0170 -0.0064 -0.0741 -0.0109 -0.0358 113 N6 2pz 0.3162 0.0498 0.5214 -0.4906 -0.2233 -0.2056 -0.3782 -0.6117 -0.2739 0.0903 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2311 0.2623 0.2893 0.2914 0.3275 0.3900 0.6419 0.7128 0.7506 0.8001 1 FE1 1s -0.0042 0.0011 0.0693 0.0167 -0.0460 0.0193 0.0260 0.0031 -0.0006 -0.0009 2 FE1 1s -0.0040 0.0063 0.1212 0.0314 -0.0841 0.0430 0.0868 0.0053 -0.0016 0.0602 3 FE1 1s -0.0345 -0.0154 0.3246 0.0693 -0.2024 0.0551 -0.0469 0.0182 -0.0005 -0.2745 4 FE1 1s 0.6124 0.1774 -2.3981 -0.2035 1.2951 -1.1893 0.7820 -0.0972 -0.0447 1.3116 5 FE1 1s -3.4742 -2.1016 -1.6373 -0.1360 0.8328 13.2095 -0.0105 0.0648 0.2441 -3.9007 6 FE1 1s -0.1024 -0.1078 -0.0844 -0.2956 0.2866 0.8046 -0.1069 -0.1067 0.0145 0.0746 7 FE1 2px 0.0020 0.0102 -0.0054 -0.0067 -0.0124 0.0029 0.0013 0.0153 -0.0074 0.0015 8 FE1 2px 0.0147 0.0747 -0.0398 -0.0493 -0.0908 0.0217 0.0095 0.1141 -0.0556 0.0114 9 FE1 2px 0.0231 0.0596 -0.0225 -0.0573 -0.0893 0.0185 -0.0025 -0.0715 0.0384 -0.0065 10 FE1 2px -0.6256 -0.3110 0.5535 1.3125 1.8013 -0.3359 0.0315 0.4734 0.0518 0.0227 11 FE1 2px 0.0578 -0.8577 0.3305 0.3575 0.7347 -0.4697 -0.0318 -0.6842 0.0558 -0.0282 12 FE1 2pz -0.0006 -0.0026 -0.0143 -0.0026 0.0075 0.0098 0.0159 -0.0001 -0.0009 0.0131 13 FE1 2pz -0.0045 -0.0191 -0.1042 -0.0193 0.0551 0.0720 0.1188 -0.0010 -0.0070 0.0981 14 FE1 2pz -0.0072 0.0009 -0.1386 -0.0494 0.0866 0.0195 -0.0767 -0.0080 0.0069 0.0168 15 FE1 2pz -0.1204 -0.1744 2.7091 1.5160 -2.2004 -0.2672 0.2792 -0.0067 0.0689 -0.6130 16 FE1 2pz 0.6860 0.4904 0.3509 0.2864 -0.4404 -3.2587 -0.2232 0.2264 -0.0816 -0.0441 17 FE1 3d0 -0.0105 0.0002 -0.0194 -0.0648 0.0643 0.0690 -0.1511 -0.0107 0.0005 0.3198 18 FE1 3d0 -0.0060 -0.0142 0.0449 -0.0413 0.0259 -0.0005 0.2437 0.0179 -0.0027 -0.5864 19 FE1 3d0 0.7198 1.0411 -1.5137 -0.8537 0.8608 -2.6289 -0.8031 0.2008 -0.1607 1.9702 20 FE1 3d1+ 0.0733 -0.0266 0.0204 -0.0085 -0.0070 -0.0034 -0.0234 -0.1364 0.1137 -0.0536 21 FE1 3d1+ 0.0437 -0.0259 0.0045 0.0011 0.0319 -0.0120 0.0530 0.4663 -0.3051 0.1297 22 FE1 3d1+ -1.8568 0.5983 -0.4476 -1.0257 -1.5439 -0.1020 -0.0205 -1.1487 0.2794 -0.0510 23 FE1 3d2+ 0.0685 0.0487 -0.0055 0.0103 0.0176 0.0003 0.0035 0.0546 0.0555 -0.0072 24 FE1 3d2+ 0.0942 0.0590 -0.0239 0.0026 -0.0193 0.0411 -0.0192 -0.2312 -0.0270 -0.0013 25 FE1 3d2+ -2.1762 -1.5934 0.2946 0.0334 0.2846 -0.5382 0.0459 -0.1256 -0.1265 0.0586 26 FE1 4f0 0.0004 0.0015 0.0011 -0.0031 0.0014 -0.0013 -0.0024 -0.0005 0.0001 0.0054 27 FE1 4f1+ -0.0008 0.0016 0.0004 -0.0018 -0.0023 -0.0008 -0.0004 -0.0013 0.0019 -0.0001 28 FE1 4f2+ -0.0006 -0.0028 0.0001 0.0013 0.0023 -0.0006 0.0000 0.0016 0.0002 -0.0001 29 FE1 4f3+ 0.0010 0.0005 0.0023 0.0005 -0.0014 -0.0007 0.0007 0.0000 -0.0001 0.0000 30 FE2 1s 0.0045 0.0159 0.0213 -0.0698 0.0506 -0.0286 0.0249 -0.0030 -0.0010 0.0106 31 FE2 1s 0.0048 0.0290 0.0394 -0.1258 0.0941 -0.0644 0.0982 -0.0111 0.0054 0.0260 32 FE2 1s 0.0337 0.0680 0.0898 -0.3120 0.2161 -0.0785 -0.1118 0.0094 -0.0355 0.0355 33 FE2 1s -0.3343 -0.6848 -0.8817 2.2259 -1.2745 1.1655 1.3052 -0.1402 0.2428 -1.0723 34 FE2 1s 3.2891 2.2045 1.4450 0.0927 -0.9473 -13.2139 -0.3963 0.0865 -0.3265 3.7265 35 FE2 1s 0.1439 0.0981 0.4039 0.1582 -0.2621 -0.8341 -0.0919 0.0727 -0.0065 -0.0578 36 FE2 2px -0.0045 0.0023 0.0051 0.0101 0.0124 -0.0019 0.0010 -0.0069 -0.0168 -0.0011 37 FE2 2px -0.0328 0.0169 0.0371 0.0744 0.0911 -0.0144 0.0078 -0.0519 -0.1263 -0.0085 38 FE2 2px -0.0321 0.0073 0.0497 0.0652 0.0971 -0.0102 -0.0024 0.0322 0.0782 0.0035 39 FE2 2px 0.4868 0.6727 -0.8684 -1.0632 -1.7714 0.4059 -0.0326 -0.4387 -0.2145 -0.0099 40 FE2 2px 0.3067 -0.5223 -0.3134 -0.8412 -0.7885 -0.0641 0.0069 0.4902 0.4698 0.0009 41 FE2 2pz -0.0024 0.0026 0.0026 -0.0117 0.0088 0.0134 -0.0206 0.0008 -0.0022 0.0100 42 FE2 2pz -0.0173 0.0194 0.0191 -0.0861 0.0646 0.0990 -0.1538 0.0061 -0.0168 0.0749 43 FE2 2pz -0.0070 0.0222 0.0065 -0.1300 0.1001 0.0348 0.0730 -0.0031 -0.0010 -0.0646 44 FE2 2pz 0.0197 -0.6230 0.5377 2.7883 -2.3287 -0.7086 0.2345 -0.0230 0.1215 -0.5395 45 FE2 2pz 0.7340 0.4787 0.6809 0.1523 -0.3922 -3.0682 0.2671 -0.0161 0.0167 0.6438 46 FE2 3d0 0.0253 0.0052 0.0694 0.0477 -0.0588 -0.1238 -0.1496 -0.0110 0.0179 0.2795 47 FE2 3d0 0.0391 -0.0008 0.0619 -0.0114 -0.0132 0.0095 0.2371 0.0195 -0.0315 -0.4764 48 FE2 3d0 -1.3379 -0.7013 -0.0242 1.4627 -1.0800 3.2376 -0.2191 -0.0162 0.1697 -0.7141 49 FE2 3d1+ 0.0587 0.0994 -0.0152 0.0751 -0.0016 0.0337 0.0114 -0.0686 -0.2529 -0.0347 50 FE2 3d1+ 0.0289 0.0816 -0.0022 0.0429 0.0330 0.0232 -0.0121 0.1619 0.5706 0.0566 51 FE2 3d1+ -1.5848 -0.3403 -0.7300 -1.3256 -1.5719 -0.6849 0.0511 -0.7424 -0.8006 0.0024 52 FE2 3d2+ -0.0661 0.0832 -0.0146 0.0270 0.0010 -0.0764 0.0048 -0.1079 0.0313 0.0538 53 FE2 3d2+ -0.0954 0.0708 -0.0086 0.0461 0.0250 0.0350 0.0016 0.1806 0.0225 -0.0962 54 FE2 3d2+ 2.2505 -0.8771 -0.1310 -0.4864 -0.5685 0.8275 -0.0807 0.3474 -0.0710 0.0172 55 FE2 4f0 0.0008 -0.0002 -0.0037 -0.0007 0.0012 -0.0021 0.0019 0.0001 -0.0004 -0.0018 56 FE2 4f1+ 0.0003 0.0006 0.0016 0.0014 0.0025 -0.0008 -0.0001 0.0001 0.0025 -0.0001 57 FE2 4f2+ -0.0011 0.0016 0.0016 0.0015 0.0028 0.0000 0.0000 0.0008 0.0005 0.0003 58 FE2 4f3+ -0.0007 0.0004 0.0003 -0.0020 0.0019 0.0007 0.0004 -0.0001 -0.0003 -0.0008 59 H1 1s 0.0168 -0.0146 0.0582 -0.0476 0.0030 -0.0056 0.0882 -0.0526 0.1460 -0.0807 60 H1 1s 0.2921 -0.5805 1.6418 -1.1645 0.0266 -0.0706 -0.2954 0.0380 -0.1768 0.1171 61 H23 1s -0.0348 0.0252 0.0557 -0.0278 -0.0109 0.0948 0.1994 0.0963 -0.2093 -0.2110 62 H23 1s -0.3271 0.9591 2.0344 -0.9572 0.1021 0.2202 -0.6396 -0.0242 0.1693 0.2728 63 O1 1s 0.0195 -0.0696 -0.0143 -0.0032 -0.0045 -0.0206 -0.0243 -0.0083 0.0083 0.0166 64 O1 1s -0.2058 1.0383 -0.1005 0.3300 0.0794 0.1465 -0.0096 -0.0918 0.2227 -0.1178 65 O1 2px -0.0136 0.0264 -0.2499 0.1604 -0.0035 -0.0184 0.0685 -0.0307 0.0765 -0.0061 66 O1 2px -0.0547 0.0074 -0.7504 0.4444 -0.0394 -0.0083 -0.0233 -0.0287 0.0895 0.0413 67 O1 2px -0.5509 1.9773 -1.5809 1.4565 0.0647 0.3799 0.1911 0.0236 0.0035 0.0527 68 O1 2pz 0.0702 0.0452 -0.0044 0.0118 -0.2167 0.0226 -0.0046 0.0496 0.0103 -0.0021 69 O1 2pz 0.1699 0.1229 -0.0418 -0.0648 -0.6218 -0.0224 0.0317 0.0232 0.0216 -0.1020 70 O1 2pz 2.8686 1.0853 -0.4687 -1.0595 -0.0348 -2.5757 -0.2520 0.6995 0.0327 1.5492 71 O1 3d0 -0.0007 -0.0065 0.0017 -0.0002 -0.0008 0.0045 -0.0258 0.0015 -0.0089 0.0279 72 O1 3d1+ -0.0005 0.0018 0.0040 0.0072 -0.0166 -0.0039 0.0032 0.0210 0.0091 -0.0101 73 O1 3d2+ -0.0007 0.0065 -0.0030 0.0030 0.0007 0.0031 0.0231 -0.0122 0.0351 -0.0277 74 O23 1s 0.0004 0.0462 -0.0396 0.0490 0.0023 -0.0332 -0.0415 -0.0078 0.0112 0.0460 75 O23 1s 0.1173 -0.8598 -0.1252 -0.2048 -0.0519 -0.0976 -0.0361 0.1616 -0.2751 -0.2160 76 O23 2px -0.0320 0.0726 0.1955 -0.0921 0.0084 0.0436 -0.0629 0.0632 -0.2593 0.0069 77 O23 2px -0.0343 0.0242 0.5010 -0.2649 0.0129 0.0712 0.0113 -0.1262 0.4127 -0.0884 78 O23 2px -0.4351 0.8523 1.3366 -0.2706 -0.0018 0.7719 -0.2643 0.3102 -0.4285 -0.0776 79 O23 2py -0.0182 0.1119 0.3170 -0.1732 0.0245 0.0135 -0.1686 -0.0637 0.2221 0.0085 80 O23 2py -0.0294 0.1850 0.7527 -0.4359 0.0428 0.0327 0.0725 0.0817 -0.2333 -0.1641 81 O23 2py -0.2135 2.1011 1.9810 -0.6793 0.2817 -0.0400 -0.3331 -0.2106 0.2097 -0.0964 82 O23 2pz -0.0499 -0.0722 0.1464 0.2483 -0.0572 -0.0089 -0.0080 -0.0324 -0.0013 0.0070 83 O23 2pz -0.0899 -0.1423 0.3590 0.5809 -0.0321 -0.1786 0.0477 0.0307 0.0054 -0.2747 84 O23 2pz 0.1488 1.1963 -0.1251 -1.0215 1.5109 -7.7260 -0.3164 -0.8125 -0.4315 3.2647 85 O23 3d2- -0.0001 -0.0168 -0.0195 0.0023 -0.0026 0.0019 0.0500 0.0133 -0.0195 -0.0569 86 O23 3d1- -0.0154 0.0049 -0.0218 -0.0311 0.0132 0.0121 -0.0045 0.0416 0.0150 0.0383 87 O23 3d0 0.0014 0.0116 0.0054 -0.0019 0.0036 -0.0122 -0.0594 -0.0062 0.0141 0.0784 88 O23 3d1+ 0.0232 0.0009 -0.0058 -0.0047 0.0267 0.0232 -0.0060 -0.0087 -0.0156 0.0018 89 O23 3d2+ 0.0070 -0.0132 0.0069 -0.0107 0.0016 -0.0216 -0.0322 -0.0257 0.0719 0.0388 90 N12 1s 0.0186 -0.0433 -0.0128 0.0088 0.0400 -0.0111 0.0602 0.0721 -0.0329 0.0823 91 N12 2px 0.0860 0.0410 -0.0281 -0.0022 0.0772 -0.0832 -0.2456 -0.0358 0.0222 -0.2518 92 N12 2px 1.1571 0.8804 0.0803 0.2077 -0.0512 -0.2539 0.2310 0.6710 -0.2353 0.5913 93 N12 2py -0.0419 -0.0294 -0.0791 -0.0439 0.0782 -0.1560 -0.4724 -0.3880 0.1814 -0.5160 94 N12 2py -1.0468 0.0048 0.1749 0.0771 -0.2794 -0.9207 0.3481 0.3474 -0.1813 0.9954 95 N12 2pz 0.0762 -0.0761 -0.0340 -0.0089 0.0787 -0.0395 -0.2353 -0.2683 0.0937 -0.3238 96 N12 2pz 0.3623 -0.2457 0.5954 0.3809 0.1090 0.6900 0.8016 0.4777 -0.1682 0.4335 97 N3 1s -0.0053 0.0406 -0.0245 -0.0173 -0.0184 0.0071 0.0166 -0.0779 0.0296 0.0267 98 N3 2px -0.0335 -0.0400 0.0469 0.0284 -0.0202 0.0763 0.1718 -0.2346 0.0978 0.1280 99 N3 2px -0.6533 -0.0820 -0.0387 -0.0314 0.1527 0.3469 -0.0234 0.4914 -0.1712 -0.3440 100 N3 2pz -0.0579 0.0548 -0.0327 -0.0417 -0.0002 -0.0914 -0.1360 0.4555 -0.1511 -0.2127 101 N3 2pz -0.3842 -0.3526 0.2873 -0.0705 -0.3340 0.2605 0.4467 -1.0435 0.3183 0.2912 102 N45 1s 0.0008 -0.0413 -0.0185 -0.0121 -0.0463 -0.0184 0.0717 -0.0421 -0.0672 -0.0252 103 N45 2px -0.0770 0.0017 -0.0106 0.0358 -0.0764 0.1159 -0.2992 0.0244 -0.0181 0.0658 104 N45 2px -1.2669 0.4301 -0.0959 -0.0970 0.1805 0.3212 0.3119 -0.4724 -0.5407 -0.2019 105 N45 2py 0.0134 -0.0688 -0.0139 0.0924 -0.1030 0.2287 -0.5334 0.2639 0.3822 0.1358 106 N45 2py 0.6965 -0.0307 -0.1521 -0.1382 0.2064 1.5438 0.4382 -0.1809 -0.3125 -0.3534 107 N45 2pz 0.0248 0.0812 0.0210 -0.0475 0.0787 -0.0029 0.2826 -0.1798 -0.2438 -0.0853 108 N45 2pz 0.0351 -0.2419 0.0565 0.5283 -0.0480 0.9728 -0.7673 0.4254 0.4835 0.1621 109 N6 1s 0.0012 0.0264 0.0108 0.0442 0.0262 0.0033 0.0338 0.0357 0.0804 -0.0116 110 N6 2px 0.0448 -0.0107 -0.0066 -0.0973 0.0208 -0.0657 0.2986 0.1775 0.4327 -0.0730 111 N6 2px 0.6875 0.2486 0.1010 0.2248 -0.1202 -0.4480 -0.2704 -0.3337 -0.6990 0.1895 112 N6 2pz -0.0632 -0.0421 -0.0186 -0.0781 -0.0119 -0.0242 0.1325 0.1655 0.2893 -0.0295 113 N6 2pz -0.6862 0.0440 -0.1793 0.0702 -0.3901 0.2363 -0.3652 -0.3715 -0.5785 0.0900 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8180 0.8839 0.9577 1.0678 1.0759 1.1668 1.1839 1.1956 1.2197 1.2415 1 FE1 1s -0.0066 -0.0031 0.0008 0.0012 -0.0099 0.0027 -0.0231 -0.0484 -0.0066 -0.0177 2 FE1 1s -0.0020 -0.0062 -0.0056 0.0022 -0.0193 0.0032 -0.0587 -0.1188 -0.0148 -0.0389 3 FE1 1s -0.0898 -0.0159 0.0350 0.0063 -0.0600 0.0216 -0.0597 -0.1451 -0.0288 -0.0787 4 FE1 1s 1.5242 0.3131 -0.2669 0.1682 1.0805 0.0143 0.3866 1.0558 0.0932 0.3688 5 FE1 1s -5.0304 -1.7184 1.0386 0.2403 -0.4634 0.2013 0.5322 1.6103 0.0322 0.1604 6 FE1 1s 0.0389 0.0164 0.0074 0.1031 -0.1865 0.0575 -0.0732 -0.1362 0.0956 0.2178 7 FE1 2px -0.0001 -0.0069 0.0042 0.0006 -0.0030 0.0003 0.0013 -0.0013 -0.0013 0.0094 8 FE1 2px -0.0011 -0.0515 0.0319 0.0046 -0.0232 0.0026 0.0100 -0.0102 -0.0099 0.0714 9 FE1 2px 0.0053 0.0179 -0.0129 0.0104 0.0085 -0.0124 -0.0255 0.0281 0.0059 -0.0523 10 FE1 2px -0.0093 0.1061 -0.2206 -0.3000 -0.0201 0.4003 -0.0013 -0.2099 -0.0622 -0.0280 11 FE1 2px 0.0236 0.3518 0.0053 0.1703 0.1562 -0.3818 -0.0543 0.0113 0.0702 -0.1536 12 FE1 2pz 0.0142 0.0014 -0.0035 -0.0038 0.0010 -0.0030 0.0011 -0.0007 -0.0033 -0.0050 13 FE1 2pz 0.1063 0.0105 -0.0267 -0.0291 0.0073 -0.0228 0.0079 -0.0057 -0.0253 -0.0384 14 FE1 2pz -0.0736 -0.0121 0.0085 0.0110 0.0083 0.0077 0.0337 0.0839 0.0307 0.0595 15 FE1 2pz -0.6750 -0.0606 0.1198 0.0629 -0.6430 0.1406 -0.7167 -1.5941 -0.1402 -0.4744 16 FE1 2pz 0.7115 0.2216 -0.1089 -0.2413 0.1776 -0.1308 -0.0451 -0.2229 -0.1249 -0.3648 17 FE1 3d0 -0.2377 -0.0501 -0.0082 0.0330 0.0768 0.0556 -0.1413 -0.2897 -0.0155 -0.0674 18 FE1 3d0 0.4328 0.0850 0.0133 -0.0526 -0.0964 -0.1255 0.3737 0.7886 0.0310 0.1824 19 FE1 3d0 0.9491 0.2265 -0.3812 -0.4831 0.3281 -0.2392 -0.0498 -0.4327 -0.1163 -0.4614 20 FE1 3d1+ 0.0273 -0.2529 -0.2128 -0.2556 0.1156 0.1054 0.1281 -0.1090 0.2361 0.1761 21 FE1 3d1+ -0.0471 0.4369 0.4717 0.5843 -0.2648 -0.2422 -0.3572 0.3042 -0.4701 -0.3803 22 FE1 3d1+ 0.1071 -0.3258 -0.7382 0.1722 -0.0266 0.0700 0.0271 0.1227 0.3550 0.4660 23 FE1 3d2+ 0.0340 -0.2810 -0.3575 0.3107 -0.1424 -0.0016 0.0577 0.0391 -0.1131 -0.0648 24 FE1 3d2+ -0.0780 0.6185 0.7335 -0.6880 0.3340 -0.0300 -0.1209 -0.1220 0.2405 0.1154 25 FE1 3d2+ 0.1911 -0.9052 -0.9986 0.5773 -0.3665 0.1638 -0.3122 0.1951 0.1249 0.2098 26 FE1 4f0 -0.0010 0.0003 -0.0010 0.0003 0.0011 -0.0010 0.0028 0.0051 -0.0014 -0.0008 27 FE1 4f1+ 0.0008 -0.0017 0.0007 0.0008 0.0003 -0.0010 -0.0028 0.0009 -0.0008 -0.0024 28 FE1 4f2+ 0.0001 -0.0022 -0.0008 -0.0025 0.0005 -0.0023 -0.0053 -0.0002 -0.0005 0.0016 29 FE1 4f3+ 0.0009 0.0007 0.0000 0.0015 -0.0003 0.0010 -0.0025 -0.0054 -0.0014 -0.0024 30 FE2 1s 0.0100 0.0044 -0.0045 -0.0046 0.0010 -0.0107 0.0248 0.0467 0.0022 0.0138 31 FE2 1s -0.0317 0.0022 -0.0096 -0.0081 0.0029 -0.0246 0.0607 0.1164 0.0036 0.0264 32 FE2 1s 0.2716 0.0498 -0.0195 -0.0328 -0.0061 -0.0413 0.0760 0.1303 0.0151 0.0765 33 FE2 1s -1.4036 -0.2864 0.2724 0.6540 0.4944 0.5538 -0.6529 -0.8235 -0.0338 -0.1997 34 FE2 1s 4.9663 1.5832 -1.0058 -0.2416 0.9158 -0.1219 -0.5572 -1.6373 -0.1142 -0.2308 35 FE2 1s -0.0171 0.0226 -0.0128 -0.1292 -0.0394 -0.0957 0.0936 0.1337 -0.0725 -0.1961 36 FE2 2px -0.0001 -0.0085 -0.0006 -0.0021 -0.0005 -0.0025 0.0017 -0.0024 -0.0042 0.0048 37 FE2 2px -0.0005 -0.0643 -0.0043 -0.0164 -0.0035 -0.0193 0.0130 -0.0180 -0.0320 0.0367 38 FE2 2px 0.0073 0.0236 -0.0077 0.0101 0.0050 0.0036 -0.0302 0.0083 0.0282 -0.0308 39 FE2 2px -0.0674 0.0538 0.2218 -0.2393 -0.0927 0.3372 0.0986 0.2401 -0.1227 0.1179 40 FE2 2px -0.0358 0.3448 -0.0758 0.1143 0.1613 -0.3475 0.0118 -0.0750 0.4138 -0.0954 41 FE2 2pz 0.0124 0.0019 -0.0017 0.0002 0.0026 0.0002 0.0002 0.0005 -0.0009 -0.0020 42 FE2 2pz 0.0932 0.0141 -0.0128 0.0018 0.0201 0.0015 0.0012 0.0034 -0.0073 -0.0153 43 FE2 2pz 0.0177 0.0051 0.0047 -0.0060 -0.0099 -0.0169 0.0380 0.0738 0.0086 0.0377 44 FE2 2pz -0.7175 -0.1352 0.1396 0.4305 0.1722 0.4706 -0.8458 -1.5084 -0.0882 -0.3890 45 FE2 2pz 0.2649 0.2190 -0.1400 -0.0431 0.1312 -0.0415 -0.0331 -0.1355 -0.1019 -0.2520 46 FE2 3d0 -0.2995 -0.0445 -0.0109 0.0116 0.1218 -0.0187 0.1281 0.2861 -0.0146 0.0529 47 FE2 3d0 0.5545 0.0927 0.0187 0.0125 -0.2025 0.0810 -0.3588 -0.7744 0.0223 -0.1475 48 FE2 3d0 -2.5526 -0.6615 0.3604 0.0536 -0.3114 0.0695 0.0756 0.3435 0.1204 0.2796 49 FE2 3d1+ -0.0738 0.2053 -0.1781 0.0154 0.0436 -0.2139 0.0391 -0.0736 0.1465 0.1352 50 FE2 3d1+ 0.1273 -0.3211 0.4224 -0.0340 -0.0825 0.3849 0.0639 0.1046 -0.2721 -0.2478 51 FE2 3d1+ -0.0559 0.4402 -0.7119 0.1023 -0.0248 0.0258 0.1242 0.0251 -0.1014 0.6615 52 FE2 3d2+ 0.0990 -0.2965 0.3845 0.0721 -0.0302 -0.1125 0.1342 -0.0848 0.0749 -0.0463 53 FE2 3d2+ -0.1829 0.6606 -0.7674 -0.1364 0.0866 0.1417 -0.2372 0.1589 -0.0842 0.1584 54 FE2 3d2+ 0.1086 -1.1557 1.0601 -0.0731 -0.1446 -0.1132 -0.2283 0.2165 0.2118 -0.6795 55 FE2 4f0 0.0057 0.0010 -0.0006 -0.0004 0.0004 -0.0007 0.0025 0.0057 -0.0008 0.0001 56 FE2 4f1+ 0.0006 -0.0012 -0.0016 -0.0007 0.0016 -0.0014 -0.0014 -0.0001 0.0028 0.0019 57 FE2 4f2+ 0.0000 0.0023 -0.0006 0.0020 -0.0002 0.0026 0.0045 -0.0027 0.0007 -0.0031 58 FE2 4f3+ 0.0007 0.0001 0.0001 -0.0002 0.0007 -0.0009 0.0027 0.0057 0.0005 0.0029 59 H1 1s 0.0821 0.0271 -0.0275 -0.1245 0.4388 0.8082 -0.3770 0.2674 -0.3566 -0.0300 60 H1 1s -0.1524 0.2802 0.0310 0.4905 -0.7057 -1.9083 0.6303 -0.5132 0.7901 -0.0715 61 H23 1s 0.0966 -0.1196 0.1120 0.8584 1.3485 -0.2072 0.1521 -0.1295 0.1388 0.0596 62 H23 1s -0.1715 -0.1118 -0.1764 -2.0885 -2.8292 0.6833 -0.1310 0.1751 -0.6443 -0.1218 63 O1 1s -0.0079 0.0122 -0.0052 -0.0863 0.0204 0.1346 0.0311 -0.0116 -0.0215 0.0334 64 O1 1s 0.1004 0.0910 -0.0111 0.0143 0.1078 0.1995 -0.0949 0.0646 -0.1691 0.0086 65 O1 2px 0.0349 -0.0615 -0.0111 -0.0657 -0.1074 -0.1703 0.0596 -0.0611 0.2096 -0.0432 66 O1 2px -0.0921 -0.0031 0.0010 -0.2466 0.1701 0.3986 0.0881 -0.0130 -0.1789 0.1761 67 O1 2px -0.1146 -0.2050 -0.0075 -0.6040 0.3828 1.4303 -0.3409 0.2868 -0.6286 0.1479 68 O1 2pz -0.0066 0.0014 -0.0785 0.0524 -0.0234 -0.0060 0.0325 0.1698 -0.0560 0.0474 69 O1 2pz -0.1305 -0.0021 0.0914 0.1529 -0.1076 0.0767 -0.1869 -0.2123 -0.1643 -0.2832 70 O1 2pz 1.9316 0.4430 0.3631 -0.4180 0.3678 -0.1838 -0.0525 -0.4330 0.0992 -0.2729 71 O1 3d0 -0.0366 0.0304 0.0006 -0.0032 -0.0026 -0.0590 0.0065 -0.0141 0.0388 0.0047 72 O1 3d1+ -0.0156 0.0019 -0.0013 0.0456 -0.0286 0.0223 -0.0379 -0.0044 -0.0550 -0.0403 73 O1 3d2+ 0.0286 -0.0041 -0.0047 -0.0310 0.0625 0.1267 -0.0642 0.0432 -0.0327 -0.0079 74 O23 1s -0.0104 -0.0049 -0.0051 0.1302 0.0001 -0.1238 -0.0548 0.0223 0.0505 -0.0189 75 O23 1s 0.1631 -0.0699 0.0436 0.2544 0.4344 -0.0751 -0.0004 -0.0351 0.1315 -0.0134 76 O23 2px -0.0700 0.1976 0.0516 0.1589 0.2032 0.5531 0.8735 -0.3110 -0.1001 -0.0416 77 O23 2px 0.1444 -0.2395 -0.0674 -0.2966 -0.1865 -0.7904 -1.3865 0.4915 0.2436 0.0382 78 O23 2px 0.2224 -1.5731 0.0628 -0.6938 -1.2746 1.0716 0.2130 0.0944 -0.5711 -0.0311 79 O23 2py 0.0300 -0.2358 -0.0063 0.1669 0.4775 -0.2276 -0.5666 0.1953 0.2999 0.0392 80 O23 2py 0.0511 0.2533 0.0159 -0.4916 -0.4843 0.5559 1.0754 -0.4356 -0.5511 0.0356 81 O23 2py 0.0820 0.9260 -0.1199 -1.1779 -1.2479 0.3277 -0.1838 0.0972 -0.2985 0.1604 82 O23 2pz 0.0024 -0.0195 0.1084 -0.1269 0.0688 -0.1105 0.2928 0.5664 0.2365 0.4315 83 O23 2pz -0.2739 -0.0590 -0.0872 -0.0124 -0.0202 0.1634 -0.5318 -1.3473 -0.2264 -0.7772 84 O23 2pz 4.1841 1.3297 -1.5733 0.0912 0.4533 -0.1085 -0.0682 -0.3842 0.0606 0.7266 85 O23 3d2- 0.0541 -0.0592 0.0167 0.1345 0.1632 -0.0094 0.0957 -0.0465 -0.0004 0.0022 86 O23 3d1- 0.0368 0.0107 0.0457 0.0278 -0.0158 -0.0051 0.0269 0.1442 -0.0492 -0.0022 87 O23 3d0 -0.0558 -0.0432 -0.0081 -0.0293 -0.0787 0.0287 0.0067 0.0036 -0.0373 -0.0128 88 O23 3d1+ 0.0064 -0.0049 -0.1030 0.0197 -0.0066 -0.0020 0.0173 0.0793 -0.0317 0.0086 89 O23 3d2+ 0.0009 -0.1030 -0.0119 -0.0634 -0.1056 0.0909 0.0934 -0.0278 0.0000 -0.0186 90 N12 1s 0.0471 -0.0164 -0.0089 -0.0092 0.0000 0.0053 -0.0089 0.0092 0.0077 0.0179 91 N12 2px -0.1670 0.1108 0.1423 0.1791 -0.0988 0.2026 -0.0696 -0.0056 0.4314 -0.1885 92 N12 2px 0.2651 0.2021 0.1680 -0.1259 0.0222 -0.1599 0.0884 -0.1660 -0.4244 0.0201 93 N12 2py -0.2868 0.0386 -0.0687 0.1276 -0.0169 -0.1935 0.0104 -0.2095 -0.3670 0.1593 94 N12 2py 0.5966 -0.1812 -0.4596 0.0143 -0.1822 0.1591 -0.3420 -0.0658 0.2174 -0.1156 95 N12 2pz -0.1342 0.0815 0.1071 0.0891 0.0240 -0.0152 0.1241 0.2851 -0.1022 -0.3877 96 N12 2pz 0.3544 0.0053 0.0742 0.1101 -0.0611 0.1811 -0.0173 -0.0362 0.0481 0.5197 97 N3 1s 0.0178 0.0298 -0.0065 0.0141 0.0020 -0.0011 0.0115 0.0013 0.0014 0.0019 98 N3 2px 0.1084 0.0448 -0.1605 -0.2772 0.2519 -0.3562 0.1534 -0.0482 -0.3243 -0.4284 99 N3 2px -0.2285 -0.2061 -0.0006 0.4295 -0.2943 0.3157 -0.1854 0.3067 0.1478 0.4056 100 N3 2pz -0.1027 -0.2174 -0.0166 -0.3995 0.1953 -0.1518 0.0207 -0.0529 -0.0869 -0.1618 101 N3 2pz 0.2817 0.2875 -0.1544 0.5092 -0.1162 0.0962 -0.0278 0.1735 0.2539 0.4351 102 N45 1s -0.0698 -0.0459 0.0111 -0.0029 -0.0117 0.0071 -0.0206 0.0059 -0.0100 -0.0034 103 N45 2px 0.2071 0.1382 -0.1026 0.0053 0.0309 0.0625 0.1039 0.1765 0.5617 -0.5253 104 N45 2px -0.6221 -0.0061 -0.1483 0.0037 -0.0899 -0.0574 0.1089 -0.0733 -0.4629 0.6771 105 N45 2py 0.4071 0.1709 0.0740 -0.0093 0.0640 -0.2247 0.1964 -0.0045 -0.4072 0.3682 106 N45 2py -1.0278 -0.6956 0.4668 -0.1431 -0.2587 0.0496 -0.1772 0.4363 0.3420 -0.3585 107 N45 2pz -0.3047 -0.2158 0.1243 -0.1064 -0.0697 -0.0684 0.0545 0.2879 -0.3082 0.0343 108 N45 2pz 0.1933 0.0861 0.0603 0.0061 0.0109 -0.0729 -0.0416 -0.0992 0.3903 0.0536 109 N6 1s -0.0364 0.0250 0.0005 0.0052 0.0037 -0.0035 0.0148 -0.0107 0.0107 -0.0049 110 N6 2px -0.2486 0.1235 0.0731 0.0487 0.0336 -0.1127 0.0792 -0.1739 0.0237 0.2673 111 N6 2px 0.5982 -0.1951 0.0987 -0.0553 0.0298 0.0677 -0.2287 -0.0065 -0.0697 -0.2483 112 N6 2pz -0.1549 0.1065 -0.0813 0.0194 -0.0185 -0.0025 0.1442 0.1062 0.1872 -0.3833 113 N6 2pz 0.1005 -0.1018 -0.0659 -0.0303 -0.0864 0.0727 -0.0041 -0.0054 -0.1758 0.5506 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2567 1.2592 1.2875 1.2901 1.3103 1.3510 1.3701 1.4396 1.5559 2.0783 1 FE1 1s -0.0044 0.0009 -0.0096 0.0014 -0.0034 0.0177 0.0123 0.0001 0.0217 -0.0542 2 FE1 1s 0.0043 0.0049 -0.0293 -0.0063 -0.0277 0.0730 0.0298 0.0193 0.0177 -0.1970 3 FE1 1s -0.0859 -0.0114 -0.0026 0.0530 0.0812 -0.0917 0.0357 -0.0995 0.2543 0.1096 4 FE1 1s 0.1153 -0.0159 -0.2037 -0.3852 -0.4686 0.4621 -0.1137 0.5684 -1.5810 0.2781 5 FE1 1s -0.5053 -0.1973 0.6195 -0.2150 0.4336 -4.3224 -2.4399 -2.9935 -0.3148 0.1423 6 FE1 1s 0.2035 0.0332 0.0611 -0.0864 -0.1040 -0.2482 -0.1047 -0.1268 0.0672 -0.0310 7 FE1 2px -0.0015 0.0006 0.0024 -0.0046 0.0079 -0.0173 0.0346 0.0022 -0.0122 -0.0048 8 FE1 2px -0.0113 0.0047 0.0184 -0.0352 0.0603 -0.1334 0.2661 0.0174 -0.0943 -0.0374 9 FE1 2px 0.0214 0.0056 -0.0266 0.0341 -0.0434 0.1427 -0.2237 -0.0607 0.0941 0.0421 10 FE1 2px -0.2613 -0.0240 0.0720 -0.0482 0.0408 -0.8178 0.1311 0.9877 -0.1196 0.0236 11 FE1 2px -0.0236 -0.3732 0.2973 -0.0124 -0.1370 0.1073 0.2313 -0.0993 -0.0365 0.0171 12 FE1 2pz -0.0035 -0.0021 0.0003 0.0014 0.0009 -0.0104 -0.0044 -0.0115 0.0163 -0.0503 13 FE1 2pz -0.0269 -0.0160 0.0020 0.0106 0.0067 -0.0803 -0.0337 -0.0885 0.1263 -0.3975 14 FE1 2pz 0.0299 0.0054 0.0090 -0.0235 -0.0129 0.0245 -0.0088 0.0640 -0.1964 0.4731 15 FE1 2pz -0.1529 -0.0102 -0.1532 0.2125 0.1702 0.2539 0.3692 -0.2005 1.0635 -0.3283 16 FE1 2pz -0.0774 0.0338 0.0395 0.3766 0.3080 0.9831 0.4560 0.5873 -0.0456 0.0621 17 FE1 3d0 0.0124 0.0439 -0.0192 0.0541 0.0162 0.2272 0.1367 0.1194 0.0822 0.0214 18 FE1 3d0 -0.0329 -0.0990 0.0639 -0.1348 -0.0423 -0.6265 -0.3583 -0.3248 -0.1771 -0.0621 19 FE1 3d0 -0.1141 -0.0394 0.0679 0.4228 0.3531 0.9901 0.2705 0.5460 -0.9119 0.0125 20 FE1 3d1+ -0.1022 -0.0564 -0.0007 -0.0241 0.0714 -0.0229 0.0732 -0.0103 -0.0044 -0.0259 21 FE1 3d1+ 0.2783 0.1474 -0.0806 0.0682 -0.1750 0.2669 -0.4076 -0.1199 0.0760 0.0667 22 FE1 3d1+ -0.3470 -0.2900 0.2558 0.3580 0.0200 0.4662 0.2837 -0.5485 0.0113 -0.1118 23 FE1 3d2+ -0.0007 0.0492 0.0407 0.1040 -0.0765 0.0470 -0.0004 -0.0335 -0.0039 0.0034 24 FE1 3d2+ -0.0208 -0.1408 -0.0345 -0.2759 0.1977 -0.2507 0.1538 0.1848 -0.0289 -0.0050 25 FE1 3d2+ -0.5906 -0.1833 0.3777 0.6346 -0.4063 0.1758 -0.4084 0.2049 0.0548 0.0746 26 FE1 4f0 -0.0031 -0.0019 0.0006 -0.0004 0.0004 -0.0123 -0.0037 -0.0093 0.0073 -0.0053 27 FE1 4f1+ 0.0023 -0.0031 -0.0003 -0.0008 -0.0027 0.0058 -0.0117 0.0001 0.0039 -0.0018 28 FE1 4f2+ -0.0022 -0.0002 0.0002 -0.0014 0.0029 -0.0102 0.0069 0.0095 -0.0028 0.0031 29 FE1 4f3+ -0.0030 -0.0011 -0.0024 -0.0004 0.0006 -0.0048 -0.0007 -0.0062 0.0060 -0.0073 30 FE2 1s 0.0000 0.0007 0.0015 -0.0067 -0.0091 -0.0188 -0.0020 0.0000 0.0240 -0.0473 31 FE2 1s -0.0203 -0.0094 -0.0139 -0.0277 -0.0296 -0.0579 -0.0200 -0.0141 0.0219 -0.1714 32 FE2 1s 0.1005 0.0543 0.0885 0.0325 0.0065 0.0045 0.0708 0.0744 0.2699 0.0941 33 FE2 1s -0.3432 -0.1826 -0.5102 -0.3227 -0.2059 0.0208 -0.3877 -0.3770 -1.6761 0.2392 34 FE2 1s 0.6259 0.3252 -0.2870 0.5691 -0.1347 4.2479 2.4363 2.9462 0.5227 -0.0797 35 FE2 1s -0.2399 -0.0593 -0.1375 0.0090 0.0415 0.2388 0.1470 0.1304 0.0921 -0.0570 36 FE2 2px 0.0004 0.0011 -0.0008 -0.0024 0.0074 -0.0163 0.0338 0.0007 -0.0105 -0.0098 37 FE2 2px 0.0028 0.0082 -0.0064 -0.0182 0.0571 -0.1250 0.2607 0.0048 -0.0816 -0.0771 38 FE2 2px -0.0234 -0.0041 0.0169 0.0043 -0.0461 0.0823 -0.2438 0.0382 0.0811 0.0912 39 FE2 2px 0.2844 0.1294 -0.0352 0.0994 -0.0202 0.3764 0.7081 -0.9492 -0.1468 -0.0391 40 FE2 2px 0.0821 0.0012 -0.2793 0.0855 0.0678 -0.1582 0.0566 0.1210 -0.0095 -0.0026 41 FE2 2pz -0.0041 -0.0024 -0.0017 -0.0012 0.0005 -0.0090 -0.0063 -0.0098 -0.0170 0.0453 42 FE2 2pz -0.0317 -0.0187 -0.0132 -0.0089 0.0042 -0.0691 -0.0483 -0.0756 -0.1328 0.3588 43 FE2 2pz 0.0324 0.0223 0.0305 0.0046 -0.0065 -0.0011 0.0320 0.0481 0.1982 -0.4256 44 FE2 2pz -0.2052 -0.1001 -0.3719 0.0261 0.0120 0.5238 0.0113 -0.1066 -1.0426 0.2217 45 FE2 2pz -0.3368 -0.0636 -0.4634 -0.1259 -0.1814 0.9831 0.6138 0.6177 0.2026 -0.1370 46 FE2 3d0 -0.0046 -0.0175 0.0585 -0.0109 0.0120 -0.2532 -0.1014 -0.1280 0.0663 0.0223 47 FE2 3d0 0.0141 0.0501 -0.1525 0.0402 -0.0241 0.6790 0.2979 0.3473 -0.1296 -0.0683 48 FE2 3d0 0.4364 0.0681 0.5182 0.1284 0.1927 -0.8338 -0.8443 -0.5919 -1.0040 -0.0199 49 FE2 3d1+ -0.2582 0.3583 0.0274 0.1393 -0.1434 0.0331 -0.1187 -0.0184 0.0037 0.0314 50 FE2 3d1+ 0.5290 -0.5619 -0.0907 -0.2341 0.2957 -0.1396 0.5563 -0.0865 -0.0814 -0.0712 51 FE2 3d1+ -0.3981 -0.0684 0.1794 0.4065 -0.1009 0.5208 0.1863 -0.5332 -0.0399 0.0949 52 FE2 3d2+ -0.1087 0.3036 0.0139 0.0704 -0.1246 -0.0441 -0.0808 0.0274 -0.0031 0.0093 53 FE2 3d2+ 0.1915 -0.5326 -0.0553 -0.0983 0.2817 0.0745 0.3775 -0.1577 -0.0378 -0.0125 54 FE2 3d2+ 0.4506 0.7038 -0.2863 -0.0362 -0.3958 0.0755 -0.4911 -0.2658 0.0723 0.0529 55 FE2 4f0 -0.0026 -0.0029 0.0002 -0.0013 0.0008 -0.0103 -0.0070 -0.0086 -0.0085 0.0058 56 FE2 4f1+ -0.0009 -0.0016 -0.0015 0.0016 -0.0014 0.0061 -0.0113 -0.0009 0.0035 -0.0009 57 FE2 4f2+ -0.0010 -0.0005 0.0002 0.0008 -0.0015 -0.0008 -0.0121 0.0083 0.0030 -0.0021 58 FE2 4f3+ 0.0019 0.0015 0.0011 -0.0010 -0.0016 0.0033 0.0029 0.0056 0.0065 -0.0075 59 H1 1s -0.1180 0.4598 -0.0174 0.2103 -0.3106 0.0520 -0.2244 -0.0177 0.3334 0.0646 60 H1 1s 0.2263 -0.9063 0.1324 -0.3462 0.7425 0.2775 -0.3517 -0.0584 1.1886 0.0939 61 H23 1s 0.0072 -0.2334 -0.0254 -0.1669 0.2024 -0.1733 0.4667 0.0009 0.5448 0.1090 62 H23 1s 0.0554 0.8236 0.4454 0.7838 -0.1699 -0.6865 0.7728 -0.1063 1.9146 -0.1766 63 O1 1s 0.0207 -0.0520 -0.0228 -0.0393 0.0224 -0.0023 0.0351 0.0116 -0.2741 -0.4904 64 O1 1s -0.0493 0.2315 0.0412 0.0526 0.0028 -0.0782 0.1423 0.0025 -0.1921 -0.7485 65 O1 2px 0.0927 -0.3147 -0.0083 -0.0598 0.1046 0.2687 -0.5202 -0.0383 0.6805 0.0185 66 O1 2px -0.0147 0.0619 -0.0539 -0.1154 0.0254 -0.5297 1.1495 0.1071 -1.9357 -0.0754 67 O1 2px -0.0526 0.5178 -0.0281 0.1908 -0.2569 -0.0533 -0.0823 0.0174 -0.8099 0.0473 68 O1 2pz 0.0834 -0.0646 0.2328 -0.0954 -0.0788 -0.1208 -0.0834 0.9500 0.0349 -0.0022 69 O1 2pz 0.0490 -0.0628 -0.4689 0.1837 0.2006 0.3751 0.2463 -1.7770 -0.0677 -0.0058 70 O1 2pz 0.5035 0.4238 0.0781 -0.4272 -0.2851 0.8033 0.4541 1.3186 0.1425 -0.0258 71 O1 3d0 0.0142 -0.0534 0.0062 -0.0241 0.0481 -0.0193 0.0548 0.0009 -0.0248 -0.0916 72 O1 3d1+ 0.0474 -0.0453 -0.0130 -0.0015 0.0137 0.0463 0.0377 -0.1208 -0.0086 0.0142 73 O1 3d2+ -0.0099 0.0405 -0.0047 0.0220 -0.0357 0.0228 -0.0607 -0.0046 0.0704 -0.0295 74 O23 1s -0.0299 0.0263 -0.0362 -0.0108 -0.0732 0.1122 -0.1846 0.0221 -0.6085 0.0067 75 O23 1s 0.0422 -0.1549 -0.0239 0.0061 -0.0040 0.1576 -0.2501 0.0183 -0.4946 -0.0921 76 O23 2px 0.1030 -0.1897 -0.0809 -0.0854 -0.0404 0.2870 -0.4778 0.0183 -0.4106 -0.0312 77 O23 2px -0.1349 0.2176 0.1920 0.1414 0.1955 -0.6209 1.0762 -0.0542 1.4421 -0.0138 78 O23 2px 0.0068 0.5714 0.0028 0.4845 -0.6698 0.0597 -0.6671 -0.0799 0.9334 -0.0840 79 O23 2py -0.0076 -0.2504 -0.1299 -0.1588 -0.0195 0.3370 -0.5805 0.0194 -0.7242 -0.0744 80 O23 2py 0.1141 0.2169 0.2856 0.2450 0.2796 -0.9442 1.7241 -0.0579 2.4296 0.0607 81 O23 2py -0.0480 0.2062 0.0463 -0.0492 0.1783 -0.4277 0.7945 -0.0194 1.2766 -0.3659 82 O23 2pz 0.5337 0.3305 0.0327 0.0424 -0.1322 0.8377 0.3969 -0.0204 0.0319 -0.0028 83 O23 2pz -1.2853 -0.4540 -0.0708 -0.0540 0.2452 -1.5114 -0.7502 0.1899 -0.0664 0.0031 84 O23 2pz 0.5823 -0.0504 -0.1470 0.6530 -0.1906 2.7731 1.6605 1.5668 0.2191 0.0149 85 O23 3d2- 0.0043 -0.0190 0.0016 -0.0138 0.0224 -0.0395 0.1053 0.0037 0.0694 -0.3175 86 O23 3d1- 0.1130 -0.0237 0.0127 -0.0144 -0.0062 0.0889 0.0521 -0.0671 -0.0009 -0.0219 87 O23 3d0 -0.0039 0.0585 0.0138 0.0451 -0.0354 0.0285 -0.0848 -0.0042 -0.0075 -0.9763 88 O23 3d1+ 0.0431 -0.0280 0.0220 0.0012 -0.0060 0.0340 0.0206 0.0049 -0.0003 0.0175 89 O23 3d2+ 0.0209 -0.0261 0.0029 0.0024 0.0001 0.0130 -0.0150 0.0040 -0.0657 0.6431 90 N12 1s -0.0003 0.0054 -0.0152 -0.0071 -0.0061 -0.0023 -0.0177 0.0043 -0.0088 0.0010 91 N12 2px -0.1349 -0.4113 0.6574 0.0200 -0.8102 0.0407 0.2252 -0.1642 0.0482 -0.0327 92 N12 2px 0.3747 0.4384 -0.8176 -0.1435 0.8396 0.1802 -0.1443 0.0650 -0.1346 0.0246 93 N12 2py 0.4318 0.2265 -0.4213 -0.3507 -0.1848 -0.1486 -0.0638 0.0235 0.1222 -0.0321 94 N12 2py -0.5341 -0.1872 0.3606 0.5078 0.0526 0.3870 -0.0315 0.2505 -0.2800 0.0086 95 N12 2pz -0.3484 0.0071 0.2671 0.5591 0.7690 0.2771 0.0477 0.1080 -0.0556 -0.0281 96 N12 2pz 0.5405 0.1911 -0.3543 -0.7376 -0.9454 -0.4032 -0.0828 0.1645 0.3257 0.0917 97 N3 1s 0.0016 -0.0087 0.0048 -0.0065 -0.0033 -0.0023 0.0121 -0.0024 -0.0047 -0.0005 98 N3 2px 0.1646 -0.0417 0.1920 0.0678 -0.2393 0.0319 0.0179 -0.0463 -0.0880 0.0179 99 N3 2px -0.1610 0.1244 -0.1804 0.0128 0.1774 -0.1461 -0.2330 0.0299 0.2103 0.0215 100 N3 2pz 0.0570 0.0319 0.0611 0.0626 -0.0499 0.0335 -0.0282 0.0022 -0.0039 0.0011 101 N3 2pz -0.0219 -0.1450 -0.0276 -0.1439 -0.0836 0.0616 0.1784 -0.1028 0.1488 -0.0161 102 N45 1s -0.0063 -0.0041 -0.0014 -0.0101 -0.0064 0.0156 -0.0122 -0.0044 -0.0114 0.0007 103 N45 2px 0.2179 -0.0224 -0.7653 0.5055 -0.2172 -0.2443 0.1008 0.1716 0.0554 -0.0285 104 N45 2px -0.4464 -0.1025 0.8922 -0.4697 0.2310 0.0876 -0.2653 -0.0735 -0.1718 0.0319 105 N45 2py -0.6097 -0.1653 -0.0737 -0.0285 -0.1832 0.1696 0.0735 -0.0096 0.1135 -0.0283 106 N45 2py 0.6006 0.4407 0.0771 -0.0374 0.0172 -0.2850 -0.4323 -0.2946 -0.3129 0.0053 107 N45 2pz -0.5414 -0.5014 -0.6510 0.0895 -0.3506 0.2410 0.1909 0.1503 0.0423 0.0246 108 N45 2pz 0.9189 0.4442 0.7676 -0.0289 0.4176 -0.3817 -0.3166 0.0790 -0.2574 -0.0897 109 N6 1s -0.0036 0.0016 -0.0113 0.0013 0.0019 -0.0058 0.0100 0.0055 -0.0076 -0.0003 110 N6 2px 0.0932 -0.0248 -0.0210 0.4602 -0.0883 -0.0851 -0.0564 0.0329 -0.0760 0.0113 111 N6 2px -0.1490 0.2335 0.0404 -0.3840 -0.0295 0.2798 0.0100 -0.0348 0.2203 0.0191 112 N6 2pz -0.2889 0.2863 -0.1017 -0.5312 0.0202 0.1232 0.0875 0.0282 0.0186 -0.0050 113 N6 2pz 0.3235 -0.1036 0.3185 0.6034 -0.0464 0.0255 -0.1293 -0.1490 -0.1454 0.0157 Orbital 81 82 83 84 Energy 2.1164 2.1478 2.1997 2.2419 1 FE1 1s 0.0482 0.0107 -0.1397 -0.0431 2 FE1 1s 0.1763 0.0332 -0.5112 -0.1741 3 FE1 1s -0.0962 0.0027 0.2717 0.1513 4 FE1 1s -0.1554 -0.1742 0.8768 -0.3077 5 FE1 1s -0.1553 -0.4527 4.7216 -0.5185 6 FE1 1s 0.0119 -0.0493 0.4698 -0.0944 7 FE1 2px 0.0097 0.0546 0.0170 0.0475 8 FE1 2px 0.0772 0.4336 0.1353 0.3782 9 FE1 2px -0.0926 -0.5217 -0.1556 -0.4575 10 FE1 2px 0.0977 0.6019 -0.0013 0.1655 11 FE1 2px 0.0340 0.2256 0.0173 0.0405 12 FE1 2pz 0.0323 0.0036 -0.0800 -0.0225 13 FE1 2pz 0.2559 0.0281 -0.6359 -0.1792 14 FE1 2pz -0.3138 -0.0430 0.8354 0.2131 15 FE1 2pz 0.3192 0.2411 -2.2215 0.0970 16 FE1 2pz -0.0007 0.1425 -1.4587 0.2231 17 FE1 3d0 -0.0088 0.0045 -0.0305 0.0066 18 FE1 3d0 0.0275 -0.0245 0.1870 -0.0457 19 FE1 3d0 -0.0793 -0.0433 0.4683 -0.0371 20 FE1 3d1+ -0.0480 0.0128 -0.0200 -0.0107 21 FE1 3d1+ 0.0856 -0.0777 0.0797 0.0572 22 FE1 3d1+ -0.0785 -0.0206 0.0178 0.0938 23 FE1 3d2+ -0.0516 -0.0676 -0.0063 -0.0568 24 FE1 3d2+ 0.1508 0.1734 -0.0055 0.1207 25 FE1 3d2+ 0.1828 0.3241 0.0551 0.1397 26 FE1 4f0 0.0043 0.0001 0.0001 -0.0039 27 FE1 4f1+ -0.0016 -0.0033 0.0012 0.0053 28 FE1 4f2+ 0.0109 0.0107 -0.0007 0.0032 29 FE1 4f3+ 0.0057 0.0015 -0.0130 -0.0034 30 FE2 1s 0.0386 -0.0162 0.1121 -0.0837 31 FE2 1s 0.1415 -0.0571 0.4007 -0.3190 32 FE2 1s -0.0779 0.0226 -0.1776 0.2150 33 FE2 1s -0.0777 0.1225 -1.0326 0.0269 34 FE2 1s 0.0301 0.4750 -4.6277 0.8343 35 FE2 1s 0.0391 0.0488 -0.4778 0.0479 36 FE2 2px 0.0098 -0.0497 0.0017 0.0440 37 FE2 2px 0.0783 -0.3953 0.0130 0.3512 38 FE2 2px -0.0953 0.4758 -0.0247 -0.4152 39 FE2 2px 0.1034 -0.5920 0.0513 0.0229 40 FE2 2px 0.0375 -0.2138 -0.0083 0.0165 41 FE2 2pz -0.0262 0.0060 -0.0703 0.0425 42 FE2 2pz -0.2077 0.0474 -0.5600 0.3391 43 FE2 2pz 0.2535 -0.0676 0.7419 -0.4301 44 FE2 2pz -0.1640 0.2517 -2.1581 0.5842 45 FE2 2pz 0.0750 0.1481 -1.4502 0.2040 46 FE2 3d0 -0.0079 -0.0059 0.0271 -0.0020 47 FE2 3d0 0.0298 0.0278 -0.1873 0.0130 48 FE2 3d0 0.0020 0.0249 -0.4288 0.0961 49 FE2 3d1+ 0.0501 0.0168 -0.0131 0.0227 50 FE2 3d1+ -0.0898 -0.0891 0.0351 -0.0959 51 FE2 3d1+ 0.0845 -0.0276 -0.0133 -0.1711 52 FE2 3d2+ -0.0469 0.0678 -0.0153 -0.0611 53 FE2 3d2+ 0.1403 -0.1734 0.0403 0.1240 54 FE2 3d2+ 0.1860 -0.3198 0.0343 0.1384 55 FE2 4f0 -0.0045 0.0005 0.0004 0.0044 56 FE2 4f1+ -0.0017 0.0043 0.0000 0.0066 57 FE2 4f2+ -0.0107 0.0114 -0.0020 -0.0028 58 FE2 4f3+ 0.0052 -0.0021 0.0128 -0.0081 59 H1 1s 0.0504 0.0059 0.0196 0.0977 60 H1 1s 0.2707 0.0154 0.0611 0.1834 61 H23 1s -0.0418 -0.0061 -0.0421 -0.1721 62 H23 1s -0.2588 0.0094 0.0197 0.0585 63 O1 1s -0.4874 0.0079 -0.0494 -0.1216 64 O1 1s -0.7027 0.0006 -0.1148 -0.3617 65 O1 2px 0.0160 0.0118 0.0335 0.1471 66 O1 2px -0.1754 -0.0272 -0.0756 -0.2920 67 O1 2px -0.2648 -0.0212 -0.0587 -0.1584 68 O1 2pz 0.0000 -0.0034 -0.0191 0.0018 69 O1 2pz 0.0020 -0.1412 -0.0630 0.0003 70 O1 2pz -0.0081 -0.4861 -0.3880 0.0369 71 O1 3d0 0.2545 -0.0237 -0.0722 -0.5950 72 O1 3d1+ -0.0107 0.1881 0.3572 -0.0585 73 O1 3d2+ 0.1756 -0.0124 -0.0311 -0.3160 74 O23 1s 0.9333 -0.0314 -0.0610 -0.4912 75 O23 1s 1.5508 -0.0435 -0.0870 -0.7676 76 O23 2px -0.0408 0.0021 0.0015 -0.0130 77 O23 2px 0.1062 -0.0001 -0.0104 0.0079 78 O23 2px 0.0806 -0.0080 0.0277 0.0121 79 O23 2py 0.0287 0.0051 0.0320 0.1531 80 O23 2py -0.0256 -0.0131 -0.1036 -0.5051 81 O23 2py -0.1951 0.0190 0.0064 0.0148 82 O23 2pz -0.0004 -0.0242 0.0369 -0.0168 83 O23 2pz 0.0134 0.2502 -0.3580 0.0960 84 O23 2pz -0.0305 0.6055 -0.6815 0.1084 85 O23 3d2- 0.6075 0.0168 0.1073 0.4932 86 O23 3d1- 0.0167 -0.2724 -0.8256 0.1980 87 O23 3d0 0.2473 0.0387 0.1052 0.3540 88 O23 3d1+ 0.0342 1.2122 -0.3075 -0.0230 89 O23 3d2+ 0.9298 -0.0267 0.0412 0.2271 90 N12 1s -0.0004 -0.0013 -0.0012 -0.0008 91 N12 2px 0.0113 -0.0022 -0.0477 0.0193 92 N12 2px -0.0893 -0.1448 -0.0984 -0.1827 93 N12 2py 0.0235 0.0122 -0.0913 -0.0051 94 N12 2py 0.0738 0.1180 -0.0885 0.0782 95 N12 2pz 0.0067 0.0081 -0.0508 0.0136 96 N12 2pz -0.0082 -0.0351 -0.0329 -0.0297 97 N3 1s 0.0014 0.0011 -0.0030 -0.0019 98 N3 2px -0.0215 -0.0018 0.0684 0.0281 99 N3 2px 0.0201 0.0135 0.0719 -0.0052 100 N3 2pz 0.0164 -0.0045 -0.0345 -0.0296 101 N3 2pz -0.0324 0.0351 0.0027 0.0810 102 N45 1s 0.0001 0.0006 0.0019 -0.0013 103 N45 2px 0.0058 0.0060 0.0518 0.0063 104 N45 2px -0.0807 0.1223 0.0222 -0.2077 105 N45 2py 0.0159 -0.0117 0.0837 -0.0344 106 N45 2py 0.0805 -0.1248 0.1304 0.0515 107 N45 2pz -0.0048 0.0086 -0.0547 0.0044 108 N45 2pz 0.0182 -0.0407 -0.0049 0.0439 109 N6 1s 0.0004 -0.0011 0.0008 -0.0013 110 N6 2px -0.0157 0.0069 -0.0521 0.0394 111 N6 2px 0.0174 -0.0104 -0.0636 0.0211 112 N6 2pz -0.0131 0.0014 -0.0247 0.0373 113 N6 2pz 0.0374 0.0203 -0.0121 -0.1004 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.0588 -3.0489 -1.7054 -1.0755 -0.9611 -0.8734 -0.7972 -0.7833 -0.7495 -0.9651 1 FE1 2py -0.0042 -0.1102 -0.0043 -0.0059 -0.0065 0.0001 0.0054 0.0065 0.0009 -0.0012 2 FE1 2py -0.0277 -0.7295 -0.0298 -0.0419 -0.0462 0.0008 0.0383 0.0461 0.0065 -0.0084 3 FE1 2py -0.0156 -0.3992 -0.0097 -0.0203 -0.0175 0.0020 0.0357 0.0422 0.0181 0.0004 4 FE1 2py 0.0022 -0.0078 0.0081 0.0115 0.0374 -0.0084 -0.0754 -0.0118 -0.0130 0.0158 5 FE1 2py 0.0018 -0.0013 -0.0025 0.0061 0.0050 -0.0260 -0.0915 -0.2330 -0.0819 -0.0091 6 FE1 3d2- 0.0002 0.0045 -0.0099 -0.0193 -0.0324 -0.0185 -0.0293 -0.0358 0.0115 -0.6552 7 FE1 3d2- 0.0001 0.0015 -0.0063 -0.0066 -0.0190 -0.0154 -0.0277 -0.0410 0.0041 -0.2348 8 FE1 3d2- 0.0018 0.0001 0.0012 -0.0207 0.0027 0.0095 -0.0813 -0.0012 -0.0625 -0.0220 9 FE1 3d1- 0.0001 0.0017 -0.0156 -0.0433 -0.0296 -0.0030 -0.0202 -0.0470 -0.0406 0.5206 10 FE1 3d1- 0.0007 -0.0002 -0.0099 -0.0155 -0.0154 -0.0001 -0.0267 -0.0613 -0.0417 0.1882 11 FE1 3d1- -0.0042 0.0001 0.0083 -0.0018 -0.0142 -0.0139 -0.0567 -0.2147 -0.0747 -0.0104 12 FE1 4f3- -0.0002 -0.0041 0.0000 0.0000 0.0001 -0.0001 -0.0003 -0.0003 0.0006 0.0017 13 FE1 4f2- 0.0000 -0.0002 0.0008 0.0012 0.0012 0.0008 0.0003 -0.0001 -0.0012 -0.0012 14 FE1 4f1- -0.0002 -0.0037 0.0004 0.0013 -0.0004 -0.0003 0.0001 0.0000 0.0002 -0.0007 15 FE2 2py -0.1109 0.0043 -0.0044 -0.0057 0.0076 0.0014 0.0065 -0.0044 0.0007 -0.0006 16 FE2 2py -0.7350 0.0286 -0.0308 -0.0402 0.0536 0.0097 0.0467 -0.0315 0.0051 -0.0043 17 FE2 2py -0.3928 0.0154 -0.0096 -0.0195 0.0212 0.0045 0.0438 -0.0284 0.0158 -0.0010 18 FE2 2py -0.0134 0.0012 0.0069 0.0137 -0.0454 -0.0046 -0.0492 -0.0242 -0.0104 -0.0014 19 FE2 2py -0.0023 0.0002 -0.0055 0.0118 -0.0150 0.0057 -0.1714 0.2057 -0.0887 -0.0035 20 FE2 3d2- 0.0019 -0.0001 -0.0068 0.0223 0.0977 -0.6473 0.1204 0.0723 -0.2131 -0.0075 21 FE2 3d2- 0.0021 -0.0001 -0.0059 0.0030 0.0438 -0.2279 0.0142 0.0527 -0.0763 -0.0032 22 FE2 3d2- -0.0020 0.0005 0.0066 -0.0133 -0.0045 -0.0405 -0.1058 -0.0327 -0.0620 -0.0078 23 FE2 3d1- -0.0041 0.0001 0.0129 0.0681 0.0115 -0.4513 0.1572 -0.0128 -0.1222 -0.0015 24 FE2 3d1- -0.0023 -0.0001 0.0100 0.0294 -0.0086 -0.1581 0.0948 -0.0447 -0.0213 -0.0001 25 FE2 3d1- -0.0052 0.0007 -0.0048 0.0025 -0.0127 -0.0238 0.0925 -0.1951 0.0546 -0.0016 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0008 -0.0001 -0.0005 0.0012 -0.0001 27 FE2 4f2- -0.0107 0.0004 -0.0011 -0.0014 0.0017 -0.0008 0.0003 -0.0006 0.0014 0.0000 28 FE2 4f1- 0.0049 -0.0002 0.0007 0.0017 0.0001 -0.0012 0.0002 0.0001 -0.0002 -0.0003 29 H23 1s -0.0001 0.0004 -0.1536 0.3009 -0.0125 0.0369 -0.0107 -0.0023 -0.0249 0.0137 30 H23 1s -0.0036 0.0016 0.0116 0.0325 0.0084 0.0413 0.1585 0.0305 0.0911 0.0156 31 O1 2py -0.0002 -0.0004 0.0024 0.0297 0.0010 -0.1739 -0.2431 -0.0557 0.5033 0.0519 32 O1 2py -0.0007 -0.0015 0.0035 0.0215 0.0018 -0.1326 -0.1882 -0.0438 0.4325 0.0564 33 O1 2py 0.0013 0.0010 0.0006 0.0055 0.0032 -0.0104 0.1148 0.0119 0.1979 0.0252 34 O1 3d2- 0.0005 0.0005 -0.0006 -0.0013 0.0000 0.0006 -0.0011 -0.0002 0.0034 0.0013 35 O1 3d1- 0.0003 -0.0005 0.0000 0.0000 0.0001 0.0010 -0.0004 -0.0010 0.0006 -0.0010 36 O23 1s -0.0085 -0.0048 0.6619 0.1034 0.0009 0.0249 0.0360 0.0066 -0.0069 0.0068 37 O23 1s 0.0029 0.0061 -0.7604 -0.1556 -0.0011 -0.0524 0.0500 -0.0024 0.1329 0.0029 38 O23 2px 0.0039 0.0023 0.0289 -0.3772 0.0446 0.0035 0.0174 0.0083 0.0188 -0.1997 39 O23 2px 0.0005 0.0033 0.0058 -0.2976 0.0326 0.0003 0.0293 0.0103 0.0259 -0.1405 40 O23 2px -0.0001 0.0002 0.0184 -0.0534 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2py 0.0029 -0.0001 -0.0002 0.0027 0.0162 0.0225 0.4229 -0.3642 0.1977 0.0086 65 N45 2py 0.0067 -0.0001 -0.0054 -0.0043 0.0356 0.0295 0.5467 -0.4706 0.2544 0.0100 66 N45 2pz -0.0028 0.0001 0.0005 -0.0014 -0.0156 -0.0257 -0.3510 0.3014 -0.1625 -0.0062 67 N45 2pz 0.0002 -0.0002 0.0016 0.0015 -0.0098 0.0026 -0.3701 0.3649 -0.1924 -0.0071 68 N6 2py -0.0001 0.0000 0.0002 -0.0002 -0.0026 0.0072 -0.0048 0.0019 0.0015 0.0001 69 N6 2py 0.0002 0.0004 -0.0010 -0.0036 0.0048 -0.0090 0.0392 -0.0609 0.0198 -0.0011 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.0379 -0.4381 -0.7929 -0.1781 -0.1268 -0.1218 -0.0561 -0.0365 -0.0320 -0.0250 1 FE1 2py 0.0008 -0.0047 0.0009 -0.0011 -0.0011 0.0005 0.0003 0.0005 -0.0048 -0.0013 2 FE1 2py 0.0056 -0.0338 0.0067 -0.0082 -0.0080 0.0036 0.0019 0.0040 -0.0345 -0.0097 3 FE1 2py -0.0002 -0.0113 0.0079 0.0046 -0.0030 0.0107 0.0099 -0.0067 -0.0240 0.0063 4 FE1 2py 0.0085 0.1002 -0.0167 -0.1665 0.0497 -0.4701 -0.0908 0.3153 0.4601 -0.2013 5 FE1 2py 0.0041 0.1778 -0.0691 0.0600 1.8656 1.3296 -1.3920 0.7941 -0.5432 -0.7556 6 FE1 3d2- -0.1259 0.0736 0.5449 -0.0007 -0.0287 -0.0139 0.0167 0.0140 0.0003 0.0141 7 FE1 3d2- -0.0468 0.0138 0.1841 0.0041 -0.0076 0.0271 0.0060 0.0034 0.0052 0.0016 8 FE1 3d2- 0.0129 -0.0146 -0.0393 -0.0732 -0.1252 -0.5550 -0.0488 -0.1256 -0.3943 0.2170 9 FE1 3d1- 0.0976 -0.0321 0.6885 0.0338 0.0155 -0.0482 0.0120 0.0013 -0.0024 -0.0133 10 FE1 3d1- 0.0385 -0.0066 0.2364 0.0236 0.0186 0.0088 -0.0019 -0.0142 -0.0085 -0.0044 11 FE1 3d1- -0.0043 -0.1306 -0.1017 0.0827 -0.3608 0.0817 0.2880 0.0551 0.1615 -0.0025 12 FE1 4f3- 0.0014 0.0005 -0.0013 -0.0002 -0.0002 0.0000 -0.0001 0.0002 0.0000 -0.0015 13 FE1 4f2- 0.0003 -0.0016 -0.0012 0.0007 0.0008 -0.0003 0.0000 0.0008 -0.0003 -0.0011 14 FE1 4f1- -0.0003 0.0001 0.0000 0.0001 0.0000 -0.0005 -0.0001 0.0004 -0.0013 -0.0002 15 FE2 2py 0.0006 -0.0016 0.0000 -0.0036 0.0012 0.0008 -0.0014 -0.0019 -0.0050 -0.0005 16 FE2 2py 0.0039 -0.0113 0.0004 -0.0259 0.0090 0.0060 -0.0105 -0.0137 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0.0013 0.0008 0.0017 -0.0044 -0.0022 0.0072 52 N12 1s 0.0043 -0.0178 -0.0217 -0.0047 -0.0074 -0.0072 0.0049 0.0038 -0.0141 -0.0115 53 N12 2px -0.0118 -0.0020 0.0683 0.0133 -0.0149 -0.0164 0.0408 -0.0792 0.0631 -0.1809 54 N12 2px -0.0126 0.0045 0.1006 0.0451 -0.0765 0.0633 0.1527 -0.2065 0.3194 -0.5559 55 N12 2py -0.0193 0.0670 0.1158 0.0119 0.0048 -0.0116 0.0451 -0.0531 0.1473 0.1522 56 N12 2py -0.0201 0.1043 0.2193 -0.0278 -0.1420 -0.1854 0.1603 -0.1324 0.5577 0.3885 57 N12 2pz -0.0142 0.0477 0.0961 -0.0205 -0.0588 -0.0407 0.0060 0.0699 -0.1043 0.0356 58 N12 2pz -0.0131 0.1004 0.1754 -0.1075 -0.1755 -0.2319 0.0112 0.1143 -0.2612 0.1551 59 N3 2py 0.0040 0.3293 -0.0019 -0.0916 -0.1342 0.0275 0.0294 -0.0231 0.0226 -0.0388 60 N3 2py 0.0051 0.7094 0.0207 -0.2595 -0.3965 -0.0913 0.1034 -0.0644 0.0295 -0.0685 61 N45 1s 0.0040 -0.0031 0.0015 -0.0216 0.0155 -0.0117 -0.0046 -0.0379 -0.0196 -0.0012 62 N45 2px -0.0093 -0.0008 -0.0018 -0.0276 0.0324 0.0266 0.1340 0.0528 -0.0586 -0.1470 63 N45 2px -0.0141 0.0035 0.0095 -0.1142 0.0634 0.0543 0.4762 0.0648 -0.0828 -0.3321 64 N45 2py -0.0186 0.0062 -0.0041 0.0475 -0.0281 0.0137 0.0565 0.1567 0.1846 -0.0113 65 N45 2py -0.0220 0.0169 -0.0056 -0.0728 -0.0167 -0.0257 0.3017 0.5760 0.6314 -0.0170 66 N45 2pz 0.0153 -0.0001 0.0025 0.0088 0.0178 0.0185 0.1754 -0.0965 -0.0363 -0.0664 67 N45 2pz 0.0175 0.0244 0.0163 0.0092 0.0209 -0.0714 0.3921 -0.5527 -0.1689 -0.1448 68 N6 2py -0.0001 0.0041 -0.0004 0.0440 -0.0446 -0.0350 -0.1508 0.0164 0.1258 -0.0703 69 N6 2py 0.0004 0.0022 -0.0109 0.0602 -0.0559 -0.1226 -0.4426 0.1980 0.3629 -0.2175 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.0230 -0.0068 0.0229 0.0427 0.0504 0.1036 0.1081 0.1476 0.1788 0.2076 1 FE1 2py -0.0011 0.0011 -0.0013 -0.0037 -0.0033 -0.0168 0.0100 0.0027 0.0064 -0.0032 2 FE1 2py -0.0077 0.0078 -0.0093 -0.0267 -0.0242 -0.1221 0.0731 0.0196 0.0466 -0.0235 3 FE1 2py 0.0110 -0.0011 -0.0027 -0.0378 -0.0138 -0.1058 0.0522 -0.0034 0.0566 -0.0293 4 FE1 2py -0.2466 0.1069 0.1645 0.8394 0.1755 1.4382 -1.0542 0.2365 -0.7118 0.6107 5 FE1 2py -0.8572 0.5039 -0.1657 0.6456 -0.3827 0.0218 0.9664 -0.3685 0.2390 -0.0801 6 FE1 3d2- -0.0237 -0.0242 0.0234 -0.0020 0.0235 -0.0052 0.0244 0.0190 0.0474 0.1064 7 FE1 3d2- -0.0254 -0.0110 0.0435 -0.0069 0.0298 0.0316 0.0446 -0.0231 0.0518 0.1086 8 FE1 3d2- 0.3827 -0.0449 -0.7743 -0.1865 -0.3351 -0.3180 -0.8493 -0.0436 -0.7044 -2.6405 9 FE1 3d1- 0.0146 0.0212 -0.0003 0.0109 -0.0162 -0.0276 0.0297 -0.0334 -0.0239 -0.0807 10 FE1 3d1- 0.0209 0.0080 -0.0208 -0.0110 -0.0094 0.0383 -0.0199 -0.0328 -0.0460 -0.0789 11 FE1 3d1- -0.1273 -0.0091 0.6497 0.0677 0.2042 0.0317 0.4026 -0.2175 0.8039 1.7695 12 FE1 4f3- 0.0000 0.0016 0.0001 0.0004 -0.0008 -0.0002 0.0005 0.0001 0.0002 0.0006 13 FE1 4f2- -0.0001 0.0007 0.0005 0.0005 -0.0001 -0.0018 0.0003 -0.0009 0.0021 0.0001 14 FE1 4f1- -0.0011 0.0002 0.0011 -0.0002 -0.0001 -0.0011 0.0010 -0.0023 0.0008 -0.0004 15 FE2 2py 0.0025 0.0019 -0.0018 0.0033 -0.0005 -0.0115 -0.0140 -0.0032 -0.0019 0.0100 16 FE2 2py 0.0180 0.0138 -0.0129 0.0238 -0.0035 -0.0843 -0.1022 -0.0236 -0.0141 0.0735 17 FE2 2py 0.0009 0.0123 -0.0037 0.0159 0.0032 -0.0763 -0.0818 -0.0363 -0.0064 0.0656 18 FE2 2py 0.2543 -0.2627 -0.1268 -0.6051 -0.0573 0.9492 1.2707 0.7919 0.1810 -1.0394 19 FE2 2py 0.7300 -0.2738 -0.7156 -0.2054 -0.0384 0.3300 -0.5811 -0.5316 -0.2724 -0.1653 20 FE2 3d2- 0.1929 0.0052 -0.0562 -0.0597 0.0368 -0.0396 -0.1051 -0.0213 0.0896 -0.0167 21 FE2 3d2- 0.1404 -0.0093 -0.0388 -0.0668 0.0420 -0.0071 -0.0932 -0.0364 0.0952 -0.0530 22 FE2 3d2- -0.3834 0.3363 0.3039 0.8857 -0.4271 0.0882 1.2053 -0.5835 -1.8211 1.4586 23 FE2 3d1- -0.2536 -0.0126 0.0655 0.0286 -0.0208 0.0290 0.0810 0.1330 0.0628 -0.0498 24 FE2 3d1- -0.1653 -0.0136 0.0193 -0.0049 -0.0091 -0.0225 0.0157 0.0983 0.0738 -0.0280 25 FE2 3d1- -0.1540 0.1323 0.2083 0.6786 -0.2852 0.3113 0.7709 -0.3111 -1.3229 0.9811 26 FE2 4f3- 0.0000 -0.0014 0.0013 0.0010 -0.0011 0.0003 0.0005 -0.0002 0.0001 0.0006 27 FE2 4f2- -0.0010 -0.0001 -0.0009 0.0000 0.0001 0.0014 0.0009 0.0009 -0.0008 -0.0018 28 FE2 4f1- 0.0008 0.0003 0.0004 -0.0010 0.0002 -0.0010 -0.0009 -0.0022 -0.0002 -0.0004 29 H23 1s -0.0042 -0.0210 -0.0863 0.0425 -0.0281 -0.0157 -0.0378 0.3253 -0.0544 0.0707 30 H23 1s 0.1194 -0.1190 -0.4890 0.2334 -0.3140 -0.4103 -0.5622 3.7408 -0.8458 0.4990 31 O1 2py -0.0168 0.0212 -0.0647 0.0154 -0.0725 -0.0277 -0.0113 0.0010 0.1450 0.0719 32 O1 2py -0.0213 0.0311 -0.1547 0.0020 -0.1803 -0.0126 -0.0410 -0.0107 0.4003 0.1649 33 O1 2py 0.2161 -0.3605 0.9754 -0.7178 1.7823 -0.8178 -0.3391 0.6654 0.7454 0.5241 34 O1 3d2- 0.0019 -0.0003 0.0017 -0.0028 0.0064 -0.0143 -0.0034 0.0034 0.0093 0.0074 35 O1 3d1- 0.0040 0.0060 -0.0012 0.0006 0.0007 0.0011 -0.0091 -0.0007 0.0003 -0.0057 36 O23 1s 0.0317 0.0156 -0.0519 0.0118 -0.0310 -0.1163 -0.0383 0.0519 0.0259 0.0483 37 O23 1s -0.1021 -0.0385 0.2950 -0.0017 0.2059 1.1337 0.3116 -0.6007 -0.1221 -0.2858 38 O23 2px -0.0743 0.0022 0.0222 0.0202 -0.1056 0.0541 -0.0168 0.1618 -0.1559 -0.0488 39 O23 2px -0.1396 0.0227 0.0694 0.0762 -0.3348 0.1599 -0.0284 0.4912 -0.4609 -0.1093 40 O23 2px 0.5441 -0.1699 -1.1308 0.7952 1.4428 -0.0814 0.2947 1.4342 -1.6898 -0.3906 41 O23 2py -0.0631 -0.0373 -0.1058 0.0687 0.0019 0.0440 0.0064 0.3138 -0.0703 0.0288 42 O23 2py -0.0882 -0.0893 -0.2564 0.1855 0.0426 0.2066 -0.0023 0.8813 -0.2436 0.0449 43 O23 2py 0.3098 0.0716 1.0022 -0.6142 -0.9972 -1.2994 -1.1196 3.4415 -0.4466 0.7211 44 O23 2pz 0.1842 -0.0373 -0.0737 -0.0913 0.0388 0.0421 -0.1216 -0.0628 -0.1254 0.1897 45 O23 2pz 0.2566 -0.0769 -0.1856 -0.2240 0.0748 0.1066 -0.2767 -0.1238 -0.2865 0.3820 46 O23 2pz -2.0627 1.2416 2.2153 3.9004 -0.1943 0.1097 0.6962 -0.3778 -0.0562 2.6726 47 O23 3d2- 0.0032 -0.0003 -0.0019 -0.0003 -0.0076 -0.0066 -0.0072 0.0296 -0.0076 0.0073 48 O23 3d1- 0.0013 -0.0080 -0.0036 -0.0130 -0.0010 0.0003 0.0120 0.0036 -0.0034 -0.0041 49 O23 3d0 0.0016 0.0048 0.0033 0.0006 -0.0049 -0.0152 0.0015 -0.0236 -0.0196 -0.0122 50 O23 3d1+ -0.0069 0.0036 -0.0025 -0.0115 0.0001 0.0002 0.0225 0.0034 -0.0033 0.0097 51 O23 3d2+ -0.0031 0.0036 0.0074 -0.0061 -0.0113 -0.0161 -0.0056 -0.0147 0.0243 0.0087 52 N12 1s -0.0064 0.0080 -0.0101 0.0041 -0.0156 -0.0564 0.0685 0.0146 -0.0049 -0.0073 53 N12 2px 0.1211 0.2104 -0.0414 -0.0882 -0.1462 0.1032 0.0128 0.0264 0.0127 0.1005 54 N12 2px 0.2746 0.7139 0.0858 -0.2746 -0.4565 0.8370 0.0523 0.0258 0.3054 1.3600 55 N12 2py 0.1156 -0.1193 -0.0486 0.2270 0.0894 -0.0259 0.0249 -0.0302 -0.0241 0.0158 56 N12 2py 0.3414 -0.3566 -0.0813 0.9377 0.3978 0.3079 -0.2557 -0.2364 -0.0776 0.1517 57 N12 2pz -0.1567 -0.0686 0.1190 -0.1896 0.0536 0.0163 -0.1170 0.0766 -0.1043 -0.0492 58 N12 2pz -0.3786 -0.2672 0.2218 -0.8473 0.2149 0.4539 -1.1113 0.2521 -0.5916 -0.8145 59 N3 2py -0.0020 0.0651 0.0225 0.0515 -0.0756 -0.0599 -0.0241 -0.0323 -0.0038 -0.0770 60 N3 2py 0.0445 0.2236 -0.0633 0.1900 -0.3716 -0.3649 -0.2613 -0.1059 -0.2150 -1.0156 61 N45 1s -0.0001 -0.0002 -0.0194 0.0163 -0.0059 -0.0276 -0.0628 -0.0150 -0.0248 0.0223 62 N45 2px 0.0669 -0.2398 0.0487 0.0536 -0.1725 0.0571 -0.0444 0.0391 0.0854 -0.0408 63 N45 2px 0.3141 -0.8828 0.1022 -0.1082 -0.5535 0.3887 -0.2635 0.4490 1.0962 -0.8722 64 N45 2py -0.1522 0.0621 -0.2146 -0.0687 0.0841 -0.0221 0.0211 -0.0452 -0.0203 -0.0116 65 N45 2py -0.4079 0.1237 -0.7502 -0.4286 0.3473 0.1790 0.4600 -0.0824 0.0527 -0.3459 66 N45 2pz -0.1548 -0.0977 -0.2414 -0.0103 -0.0325 0.0216 -0.0374 -0.0768 0.0579 -0.0278 67 N45 2pz -0.3638 -0.3946 -1.2195 -0.2803 -0.0414 -0.2928 -0.9728 -0.2802 0.4923 -0.2916 68 N6 2py -0.0098 -0.1427 -0.0121 -0.0715 -0.1147 -0.0390 0.0294 -0.0716 -0.0557 0.0433 69 N6 2py -0.0859 -0.4142 0.0180 -0.1119 -0.5575 -0.1664 0.3668 -0.4793 -0.8144 0.6237 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2518 0.3185 0.7279 0.7525 0.8841 0.9513 1.0880 1.1299 1.1515 1.1660 1 FE1 2py 0.0039 -0.0154 0.0140 0.0125 0.0074 0.0014 0.0002 -0.0002 -0.0053 -0.0029 2 FE1 2py 0.0286 -0.1129 0.1049 0.0938 0.0557 0.0107 0.0017 -0.0013 -0.0405 -0.0221 3 FE1 2py 0.0248 -0.1104 -0.0643 -0.0564 -0.0243 0.0094 -0.0061 -0.0072 0.0198 0.0163 4 FE1 2py 0.3990 2.1496 0.4737 0.0163 -0.0773 -0.2731 0.4383 0.0139 -0.0538 0.0821 5 FE1 2py -0.6746 1.2510 -0.5856 -0.1867 -0.3019 0.0984 -0.4630 -0.0748 0.3596 0.1696 6 FE1 3d2- -0.0589 0.0187 -0.0739 0.0321 -0.2779 0.4392 0.1522 -0.0477 0.0159 -0.2536 7 FE1 3d2- -0.0171 -0.0125 0.2464 0.0405 0.6174 -0.8924 -0.2801 0.1084 -0.0540 0.5238 8 FE1 3d2- 1.0661 -0.4047 -0.0536 -0.1852 -0.9737 1.0887 -0.1091 0.1551 -0.4918 -0.5032 9 FE1 3d1- -0.0472 0.0232 -0.1657 -0.1773 0.2070 -0.1958 0.2281 0.0293 0.1800 -0.3703 10 FE1 3d1- -0.0133 0.0307 0.4796 0.4522 -0.3144 0.4040 -0.4629 -0.0924 -0.3895 0.7407 11 FE1 3d1- 0.5263 -2.2346 -0.8633 -0.4425 0.2895 -0.6239 0.1074 -0.0531 0.5682 -0.1626 12 FE1 4f3- 0.0003 -0.0002 -0.0005 0.0000 -0.0004 -0.0004 0.0008 0.0077 -0.0012 -0.0003 13 FE1 4f2- 0.0023 -0.0024 -0.0016 -0.0002 -0.0020 0.0010 -0.0007 0.0026 0.0027 0.0010 14 FE1 4f1- 0.0009 -0.0028 -0.0010 -0.0025 0.0016 0.0012 -0.0009 -0.0007 0.0011 0.0007 15 FE2 2py 0.0051 0.0148 -0.0115 0.0157 0.0077 -0.0028 -0.0014 0.0001 -0.0061 -0.0017 16 FE2 2py 0.0373 0.1087 -0.0865 0.1179 0.0584 -0.0211 -0.0102 0.0009 -0.0467 -0.0131 17 FE2 2py 0.0399 0.1096 0.0547 -0.0726 -0.0255 -0.0039 0.0078 -0.0099 0.0369 0.0105 18 FE2 2py 0.1309 -2.2003 -0.4899 0.1023 -0.0696 0.3332 0.3751 0.0238 -0.1063 0.1079 19 FE2 2py -0.7350 -1.1529 0.5576 -0.3406 -0.3680 -0.0584 -0.3175 -0.0288 0.1272 -0.3491 20 FE2 3d2- -0.1150 0.0005 0.0833 0.0314 -0.3579 -0.3527 0.1437 -0.0564 0.0210 0.0013 21 FE2 3d2- -0.0808 -0.0064 -0.1761 0.0024 0.7835 0.6930 -0.2318 0.1210 -0.0312 0.0783 22 FE2 3d2- 1.4245 0.1673 -0.0473 -0.1131 -1.1619 -0.8663 0.0640 0.0676 0.1921 -0.2384 23 FE2 3d1- 0.1075 0.0255 -0.1366 0.2333 -0.2439 -0.1491 -0.0800 -0.0283 0.0045 -0.1577 24 FE2 3d1- 0.0805 0.0556 0.2991 -0.5054 0.3984 0.3614 0.0907 0.1063 -0.0654 0.2696 25 FE2 3d1- -0.5516 -2.3210 -0.7187 0.6180 -0.4441 -0.5319 0.1617 -0.0054 0.1109 -0.0975 26 FE2 4f3- -0.0001 0.0002 -0.0004 0.0005 -0.0003 -0.0002 0.0007 0.0077 0.0009 0.0006 27 FE2 4f2- -0.0025 -0.0024 -0.0014 0.0005 0.0019 0.0007 0.0003 -0.0026 -0.0022 -0.0009 28 FE2 4f1- 0.0013 0.0028 0.0006 -0.0028 0.0012 -0.0014 0.0007 -0.0006 0.0021 -0.0038 29 H23 1s -0.0059 -0.0251 0.0461 0.3634 0.0948 -0.0528 -1.3878 0.1650 0.4380 -0.6995 30 H23 1s 0.9328 -0.1797 -0.0871 -0.4362 0.2843 0.0862 3.4527 -0.2676 -1.1866 1.6783 31 O1 2py -0.0057 0.0103 0.0158 0.1833 -0.1252 0.0196 0.0056 -0.2231 -0.0090 -0.0218 32 O1 2py -0.0404 0.0217 -0.0158 -0.1995 0.1081 -0.0177 -0.0349 0.2184 0.0541 0.0462 33 O1 2py -0.1634 0.0085 0.0434 0.2546 1.0533 -0.0901 0.3062 -0.3980 -0.0254 0.2824 34 O1 3d2- 0.0079 0.0000 0.0033 0.0301 -0.0621 0.0069 -0.0013 -0.0207 -0.0129 0.0030 35 O1 3d1- -0.0006 0.0085 -0.0224 0.0045 -0.0058 -0.0570 0.0015 0.0006 -0.0009 -0.0019 36 O23 1s 0.1103 -0.0090 0.0138 0.0157 0.0063 -0.0175 -0.2494 -0.0420 0.0164 0.0565 37 O23 1s -1.5754 0.0917 0.0540 0.4035 0.1709 -0.0159 -0.3947 0.0241 0.2762 -0.2625 38 O23 2px 0.0451 -0.0130 -0.0278 -0.2730 0.2143 -0.0266 -0.2519 -1.1101 0.1297 -0.2659 39 O23 2px 0.0138 -0.0134 -0.0086 0.2124 -0.2385 0.0469 0.5649 1.7044 -0.1694 0.1787 40 O23 2px 2.0031 -0.3078 -0.0700 -0.3342 -0.8404 0.1246 0.9645 -1.0812 -0.3366 0.1847 41 O23 2py 0.0854 -0.0196 -0.0184 -0.0263 0.0077 0.0120 -0.0728 0.6803 0.3928 -0.3305 42 O23 2py -0.0098 -0.0158 -0.0520 -0.2194 0.0100 0.0132 0.4095 -0.9205 -0.4161 0.1651 43 O23 2py 2.8224 -0.2500 -0.0592 0.0376 0.5545 0.0236 2.5957 0.5292 -0.9008 0.8814 44 O23 2pz 0.0052 0.2328 -0.0812 -0.0100 0.0253 0.1567 0.0493 0.0240 -0.0459 -0.2890 45 O23 2pz 0.0336 0.7008 -0.0379 -0.0019 -0.0230 -0.1565 0.0863 -0.0398 0.2711 -0.0300 46 O23 2pz 0.2011 1.2159 -0.8194 0.1208 -0.0639 -1.1787 0.0283 -0.0246 0.1592 0.1489 47 O23 3d2- -0.0106 -0.0021 0.0140 0.0989 -0.0410 -0.0031 -0.2214 0.0034 0.0123 -0.0683 48 O23 3d1- 0.0037 -0.0110 0.0412 0.0021 -0.0074 -0.0546 -0.0314 -0.0015 -0.0260 0.1398 49 O23 3d0 0.0160 -0.0015 -0.0005 -0.0232 0.0714 -0.0055 0.0892 0.0120 -0.0550 0.0927 50 O23 3d1+ 0.0029 -0.0211 0.0519 -0.0059 0.0041 0.0475 -0.0223 0.0018 -0.0459 0.0685 51 O23 3d2+ 0.0152 0.0035 -0.0040 -0.0176 -0.0615 0.0101 0.1215 -0.0634 -0.0361 0.0367 52 N12 1s -0.0685 0.0785 0.1190 0.0858 0.0515 -0.0038 0.0350 -0.0099 -0.0184 -0.0233 53 N12 2px -0.0468 0.0104 -0.3841 -0.2832 -0.1162 -0.1241 -0.2236 0.0099 -0.0426 0.1716 54 N12 2px -0.0065 -0.1876 0.4096 0.2751 0.3702 -0.3353 0.2571 -0.0515 0.0642 0.0799 55 N12 2py -0.0256 0.0535 -0.4572 -0.3343 -0.2423 -0.0593 -0.2917 0.0703 -0.0186 0.2067 56 N12 2py 0.5667 -0.1145 1.0424 0.6721 0.3375 -0.1629 0.2368 -0.1113 -0.2787 -0.0253 57 N12 2pz -0.1105 0.0735 -0.4532 -0.2712 -0.2034 0.1193 -0.1999 0.0336 0.1263 0.4161 58 N12 2pz 0.1869 0.5371 0.9457 0.5670 0.1988 0.0902 0.2473 0.0450 -0.4028 -0.1517 59 N3 2py 0.0253 0.0219 0.1270 0.0934 -0.0173 0.1074 0.0963 -0.1039 0.8256 0.3032 60 N3 2py 0.2566 0.1026 0.1140 0.0615 -0.1459 0.1609 -0.1502 0.1879 -0.8891 -0.3714 61 N45 1s -0.0761 -0.0766 -0.0951 0.1089 0.0499 0.0014 0.0220 -0.0119 -0.0078 0.0196 62 N45 2px -0.0677 0.0069 0.3280 -0.3856 -0.0976 0.0936 -0.1879 0.0508 -0.2100 -0.1762 63 N45 2px -0.1696 0.2818 -0.3331 0.3429 0.4332 0.2814 0.1599 -0.0498 -0.0126 0.2151 64 N45 2py -0.0522 -0.0639 0.3903 -0.4506 -0.2378 0.0541 -0.1698 0.0803 0.1339 -0.1766 65 N45 2py 0.4808 0.0297 -0.8607 0.8717 0.3656 0.1419 0.1750 -0.1409 -0.1420 0.1765 66 N45 2pz 0.1200 0.0719 -0.4147 0.3920 0.2202 0.1161 0.0328 -0.0308 -0.1045 0.0042 67 N45 2pz -0.2112 0.6123 0.7987 -0.7677 -0.1776 0.0696 -0.2128 -0.0107 0.0870 -0.0951 68 N6 2py 0.0250 -0.0246 -0.0868 0.1010 -0.0312 -0.0616 0.0524 -0.0373 0.1009 -0.0308 69 N6 2py 0.3618 -0.1927 -0.1409 0.1385 -0.1949 -0.1710 -0.0307 0.0924 0.0114 -0.0424 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2261 1.2320 1.2534 1.2726 1.2775 1.2855 1.3018 1.3276 1.3318 2.0593 1 FE1 2py -0.0098 0.0026 0.0047 0.0011 0.0028 -0.0080 0.0007 0.0109 -0.0341 0.0033 2 FE1 2py -0.0752 0.0199 0.0363 0.0088 0.0216 -0.0613 0.0055 0.0845 -0.2614 0.0261 3 FE1 2py 0.0644 -0.0201 -0.0462 -0.0345 -0.0135 0.0759 -0.0144 -0.1126 0.2025 -0.0271 4 FE1 2py -0.1509 0.0665 0.2665 0.5202 -0.0755 -0.3400 0.1091 1.1589 0.0030 -0.0638 5 FE1 2py 0.1382 0.0981 0.1360 0.0703 -0.1363 0.1349 0.0641 -0.1603 -0.2311 -0.0245 6 FE1 3d2- 0.0512 0.0692 -0.0313 0.0911 0.0284 0.0197 -0.0342 0.0597 -0.0540 -0.0124 7 FE1 3d2- -0.0734 -0.1662 0.0158 -0.2940 -0.0557 0.0140 0.0673 -0.2952 0.2911 0.0484 8 FE1 3d2- 0.1984 0.0314 -0.5433 0.2684 0.5787 -0.4804 -0.1242 -0.0567 -0.6391 0.1139 9 FE1 3d1- -0.0745 -0.0048 0.0585 -0.0117 -0.0253 -0.0880 -0.0322 0.0304 -0.0967 0.0330 10 FE1 3d1- 0.2694 0.0017 -0.2310 -0.0624 0.0634 0.3369 0.0359 -0.2973 0.4493 -0.0584 11 FE1 3d1- -0.1896 -0.0099 0.3438 -0.6143 -0.3643 0.1841 -0.1681 -0.5462 -0.3127 0.1376 12 FE1 4f3- 0.0015 -0.0006 0.0009 0.0004 -0.0024 0.0032 0.0004 -0.0002 -0.0015 0.0037 13 FE1 4f2- 0.0019 -0.0023 -0.0019 -0.0058 0.0008 -0.0031 -0.0006 -0.0127 0.0073 0.0067 14 FE1 4f1- 0.0061 0.0030 -0.0017 0.0013 -0.0002 0.0037 -0.0002 -0.0041 0.0109 0.0026 15 FE2 2py -0.0087 0.0014 0.0025 0.0002 0.0034 -0.0070 0.0009 0.0125 -0.0323 0.0034 16 FE2 2py -0.0667 0.0107 0.0193 0.0009 0.0260 -0.0540 0.0072 0.0955 -0.2485 0.0267 17 FE2 2py 0.0519 0.0023 -0.0029 0.0361 -0.0334 0.0578 -0.0128 -0.0386 0.2277 -0.0269 18 FE2 2py -0.1037 -0.1324 -0.1402 -0.5949 0.2000 -0.1375 0.0689 -0.8637 -0.8079 -0.0678 19 FE2 2py 0.0604 -0.2279 -0.2128 -0.0419 0.0537 0.1321 0.1209 0.3050 -0.0736 -0.0267 20 FE2 3d2- 0.2512 0.2470 0.0051 -0.0646 -0.0079 -0.0062 -0.0874 -0.0070 -0.1434 -0.0096 21 FE2 3d2- -0.3722 -0.4070 -0.0026 0.2143 0.0047 -0.0018 0.1687 0.0421 0.5083 0.0464 22 FE2 3d2- -0.2018 0.6233 0.6689 -0.1992 -0.3306 -0.4076 -0.4154 0.3512 -0.4552 0.1185 23 FE2 3d1- -0.4046 -0.2459 0.0735 0.0105 -0.0650 0.1792 0.0629 -0.0675 0.2007 -0.0354 24 FE2 3d1- 0.6050 0.3316 -0.1735 -0.1143 0.1949 -0.4529 -0.0646 0.1139 -0.7071 0.0583 25 FE2 3d1- -0.4837 0.1420 0.4340 -0.6414 -0.2331 0.0883 -0.0809 -0.6513 -0.0863 -0.1358 26 FE2 4f3- -0.0010 0.0016 -0.0023 0.0002 -0.0021 0.0033 0.0003 0.0002 -0.0009 0.0037 27 FE2 4f2- -0.0022 0.0009 -0.0004 -0.0025 0.0011 0.0048 -0.0003 -0.0049 -0.0139 -0.0063 28 FE2 4f1- 0.0028 0.0012 -0.0008 -0.0013 -0.0012 0.0046 -0.0003 -0.0041 0.0112 0.0026 29 H23 1s 0.2142 0.1813 -0.0288 0.0759 0.0149 -0.2345 -0.2149 0.2176 -0.6550 0.0133 30 H23 1s -1.1204 -0.4687 0.3567 -0.2735 0.2344 -0.2700 0.9574 0.3034 -0.6306 0.3523 31 O1 2py -0.0571 -0.0631 0.0554 -0.1484 0.1094 -0.8945 0.0097 -0.1068 0.2595 -0.0111 32 O1 2py 0.1230 0.0432 -0.1110 0.2233 -0.2112 1.3554 -0.0335 0.1286 -0.3020 0.0267 33 O1 2py -0.0826 -0.1115 0.1204 -0.1873 0.2591 -0.2711 0.2239 -0.2265 0.7611 0.0116 34 O1 3d2- -0.0040 0.0070 0.0000 0.0088 -0.0003 0.0713 -0.0035 -0.0012 0.0047 -0.0352 35 O1 3d1- 0.0065 -0.0029 0.0245 0.0002 -0.0094 0.0006 -0.0002 0.0105 0.0044 0.0013 36 O23 1s -0.0353 -0.0882 -0.0251 0.0225 -0.0554 0.2372 0.0089 -0.0572 0.1729 -0.9301 37 O23 1s 0.2952 0.0953 -0.0733 0.0023 -0.0436 0.1597 0.0093 -0.1172 0.3421 -1.4316 38 O23 2px 0.3362 0.1302 -0.1022 0.0337 -0.1164 0.2596 -0.1059 -0.1488 0.3789 0.0109 39 O23 2px -0.4746 -0.0114 0.2122 -0.0815 0.2607 -0.8220 0.1919 0.4383 -1.1899 -0.0090 40 O23 2px -0.2717 0.0424 0.2573 -0.0987 0.4399 -0.4269 -0.1769 0.2016 -0.5384 0.3664 41 O23 2py 0.5700 0.2341 -0.1208 -0.0036 -0.0328 0.0386 -0.2094 -0.3160 0.8496 0.0332 42 O23 2py -0.7154 -0.1173 0.2495 -0.0168 0.1695 -0.4997 0.3004 0.8178 -2.2399 0.0411 43 O23 2py -0.4484 0.0434 0.1370 -0.1602 0.0035 -0.2642 0.4865 -0.0802 0.2341 0.1364 44 O23 2pz -0.0969 -0.2642 -0.3142 -0.6499 0.1811 0.1440 -0.0016 -1.0378 -0.3947 -0.0006 45 O23 2pz -0.2564 0.2846 0.7333 1.4419 -0.4170 -0.2331 0.0495 2.1104 0.9002 0.0018 46 O23 2pz -0.0575 0.1654 0.2784 -1.4044 -0.4117 0.2338 -0.2843 -0.4899 -0.2392 0.0061 47 O23 3d2- -0.0307 0.0071 0.0017 0.0154 -0.0035 -0.0064 -0.0063 0.0313 -0.0999 0.8981 48 O23 3d1- 0.1033 0.0698 -0.0572 -0.1030 0.0289 -0.0082 -0.0171 -0.1511 -0.0939 -0.0062 49 O23 3d0 -0.0514 -0.0398 0.0072 -0.0168 0.0045 0.0027 0.0412 -0.0558 0.1664 0.4535 50 O23 3d1+ 0.0897 0.0080 -0.0125 -0.0566 0.0257 -0.0027 -0.0026 -0.1113 -0.0653 0.0155 51 O23 3d2+ 0.0162 0.0070 -0.0144 0.0062 -0.0328 0.0892 0.0088 -0.0273 0.0719 0.8688 52 N12 1s -0.0005 0.0009 -0.0094 -0.0002 0.0009 0.0220 -0.0038 0.0073 0.0275 -0.0008 53 N12 2px -0.3759 0.4210 -0.4661 0.0097 0.9655 0.0453 -0.1299 0.1376 0.1551 0.0134 54 N12 2px 0.1748 -0.2758 0.4894 -0.0371 -0.9472 0.2092 0.1194 0.0064 0.1246 -0.0593 55 N12 2py 0.2716 -0.0488 0.2344 0.4116 -0.1795 -0.1468 0.7943 -0.3767 -0.1203 0.0067 56 N12 2py -0.1635 0.0065 -0.2740 -0.4303 0.1616 0.2374 -0.7214 0.3191 0.3566 -0.0069 57 N12 2pz 0.0134 -0.2814 0.1205 -0.5151 -0.4700 -0.0471 -0.7471 0.2077 -0.0237 0.0255 58 N12 2pz -0.0054 0.1518 -0.2163 0.5994 0.5172 -0.1313 0.6672 0.0898 0.2737 -0.0869 59 N3 2py -0.1558 0.0655 0.1507 0.0028 0.1102 0.0563 0.0853 -0.1021 -0.0757 0.0118 60 N3 2py 0.2311 -0.0784 -0.3586 -0.0265 0.0462 -0.1761 -0.1388 0.0094 -0.0212 -0.0064 61 N45 1s 0.0112 0.0221 0.0053 0.0027 -0.0047 0.0183 -0.0034 -0.0215 0.0138 -0.0006 62 N45 2px -0.1061 0.0529 1.0882 -0.1755 0.4349 0.1251 -0.1431 -0.1267 0.0953 0.0124 63 N45 2px 0.0840 -0.2317 -1.0193 0.1911 -0.2676 0.1504 0.2269 -0.1302 0.0449 -0.0594 64 N45 2py -0.2780 0.0383 -0.3828 -0.5803 -0.3038 -0.0209 0.5881 0.3790 0.1511 0.0069 65 N45 2py -0.0076 -0.0446 0.3858 0.6056 0.1928 0.1453 -0.5290 -0.5227 0.1207 -0.0077 66 N45 2pz 0.0948 0.6419 0.3416 -0.7373 -0.0686 0.1436 0.4341 0.2184 0.0885 -0.0239 67 N45 2pz 0.2019 -0.4786 -0.4515 0.8274 0.1281 -0.0709 -0.3295 0.1969 -0.1259 0.0838 68 N6 2py 0.4598 -0.6033 0.0059 -0.2044 0.4265 0.0990 0.1890 0.3174 0.0090 0.0128 69 N6 2py -0.4258 0.5968 0.2192 0.2029 -0.4606 -0.1995 -0.2652 -0.1672 -0.0041 -0.0052 Orbital 51 52 53 54 Energy 2.1115 2.1207 2.2364 2.2426 1 FE1 2py -0.0236 -0.0211 -0.0717 0.0394 2 FE1 2py -0.1870 -0.1667 -0.5708 0.3141 3 FE1 2py 0.2221 0.1904 0.7162 -0.3837 4 FE1 2py -0.2527 0.0397 -1.0882 0.2081 5 FE1 2py -0.0948 0.0088 -0.3151 0.0624 6 FE1 3d2- -0.0370 -0.0359 -0.0679 0.0672 7 FE1 3d2- 0.0973 0.0716 0.2127 -0.1843 8 FE1 3d2- 0.1466 -0.0143 0.3521 -0.2194 9 FE1 3d1- -0.0067 -0.0090 -0.0482 -0.0311 10 FE1 3d1- 0.0416 0.0015 0.2108 0.0539 11 FE1 3d1- -0.0099 -0.2068 0.2717 -0.0248 12 FE1 4f3- 0.0036 0.0028 -0.0026 0.0018 13 FE1 4f2- 0.0049 -0.0023 0.0157 -0.0119 14 FE1 4f1- 0.0015 -0.0045 0.0080 0.0007 15 FE2 2py 0.0222 -0.0239 0.0650 0.0510 16 FE2 2py 0.1759 -0.1890 0.5187 0.4073 17 FE2 2py -0.2104 0.2176 -0.6544 -0.5034 18 FE2 2py 0.2559 0.0081 1.0418 0.3924 19 FE2 2py 0.0969 0.0064 0.3002 0.1123 20 FE2 3d2- 0.0371 -0.0424 0.0623 0.0777 21 FE2 3d2- -0.0961 0.0841 -0.1862 -0.2148 22 FE2 3d2- -0.1414 -0.0129 -0.2889 -0.2744 23 FE2 3d1- -0.0083 0.0138 -0.0601 0.0207 24 FE2 3d1- 0.0422 -0.0085 0.2206 -0.0192 25 FE2 3d1- 0.0081 0.1941 0.2695 0.0719 26 FE2 4f3- -0.0040 0.0032 0.0020 0.0026 27 FE2 4f2- 0.0056 0.0009 0.0149 0.0151 28 FE2 4f1- -0.0018 -0.0042 -0.0078 -0.0007 29 H23 1s 0.0049 0.0976 0.0071 -0.1193 30 H23 1s -0.0092 -0.1777 0.0637 -0.5972 31 O1 2py 0.0022 0.0475 0.0038 -0.0354 32 O1 2py -0.0069 -0.1509 -0.0084 0.0627 33 O1 2py 0.0016 0.1192 -0.0076 0.0509 34 O1 3d2- -0.0121 -0.3791 0.0551 -0.7499 35 O1 3d1- 0.1400 -0.0003 -0.6752 -0.0513 36 O23 1s 0.0287 0.7173 -0.0975 1.0287 37 O23 1s 0.0438 1.0603 -0.1766 1.9032 38 O23 2px -0.0037 -0.1100 -0.0083 0.0950 39 O23 2px 0.0103 0.2358 0.0216 -0.2299 40 O23 2px -0.0003 0.0058 0.0413 -0.2476 41 O23 2py -0.0031 -0.0777 -0.0101 0.1198 42 O23 2py 0.0054 0.1261 0.0250 -0.2744 43 O23 2py -0.0081 -0.1915 0.0579 -0.5873 44 O23 2pz 0.0085 -0.0014 0.0871 0.0073 45 O23 2pz -0.1535 0.0112 -0.6796 -0.0548 46 O23 2pz -0.3970 0.0036 -1.0482 -0.0902 47 O23 3d2- -0.0175 -0.1938 -0.0067 0.0794 48 O23 3d1- -0.8664 0.0306 -0.4848 -0.0363 49 O23 3d0 -0.0343 -0.8564 -0.0534 0.5214 50 O23 3d1+ 1.0656 -0.0322 -0.4250 -0.0334 51 O23 3d2+ 0.0183 0.8465 0.0198 -0.1602 52 N12 1s 0.0010 0.0009 0.0026 -0.0009 53 N12 2px 0.0306 0.0101 -0.0320 0.0039 54 N12 2px -0.1044 -0.0590 -0.0606 0.0999 55 N12 2py -0.0141 -0.0262 0.0021 0.0173 56 N12 2py 0.0434 0.0705 0.0410 -0.0646 57 N12 2pz -0.0009 -0.0383 -0.0148 0.0186 58 N12 2pz 0.0341 0.1539 -0.0419 -0.0302 59 N3 2py 0.0175 -0.0067 0.0029 0.0120 60 N3 2py 0.0232 0.0445 0.1189 -0.1418 61 N45 1s -0.0008 0.0006 -0.0023 -0.0009 62 N45 2px -0.0293 0.0110 0.0322 0.0093 63 N45 2px 0.0975 -0.0622 0.0324 0.1093 64 N45 2py 0.0123 -0.0271 -0.0048 0.0173 65 N45 2py -0.0399 0.0749 -0.0316 -0.0691 66 N45 2pz 0.0029 0.0360 -0.0104 -0.0212 67 N45 2pz 0.0210 -0.1463 -0.0495 0.0211 68 N6 2py -0.0197 -0.0053 -0.0053 0.0111 69 N6 2py -0.0172 0.0444 -0.0890 -0.1578 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 4 uuuuuu uuu2 0.999816 0.999631 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 11768.9922933.45 Integral section 0.00 0.00 Orbital transfm. 0.08 0.98 3-part. density 1.21 2.53 Integral section 0.99 23.72 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 24 21 Cond nr: 5.7 16. CPU sec: 14.6 14.7 29.3 Case VJTIP Size: 31 24 Reduced: 0 0 Cond nr: 0.0 0.0 CPU sec: 0.0 0.0 0.0 Case VJTIM Size: 21 24 Reduced: 18 18 Cond nr: .13E+04 .68E+03 CPU sec: 0.0 0.0 0.0 Case ATVX Size: 504 496 Reduced: 48 52 Cond nr: 18. 31. CPU sec: 6.7 31.2 38.0 Case AIVX Size: 104 96 Reduced: 52 48 Cond nr: .33E+04 .22E+04 CPU sec: 0.3 0.1 0.3 Case VJAIP Size: 6 4 Reduced: 6 3 Cond nr: 1.0 .68E+03 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 3 Cond nr: 1.0 .68E+03 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 4 6 Cond nr: .26E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.5 1.2 CPU sec: 0.0 0.0 0.0 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.0 1.3 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.0 1.3 CPU sec: 0.0 0.0 0.0 CPU Sum: 21.6 46.1 67.7 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7344954 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000009-0.018639-0.002012-0.105331-0.087441-0.081403-0.193868-0.889232-1.377915 0.007301 2 0.000008-0.018675-0.002039-0.105313-0.087522-0.081769-0.194091-0.889389-1.378790 0.001401 3 0.000008-0.018668-0.002039-0.105326-0.087508-0.081769-0.194091-0.889370-1.378762 0.000313 4 0.000008-0.018669-0.002039-0.105325-0.087512-0.081772-0.194091-0.889374-1.378773 0.000373 5 0.000008-0.018667-0.002039-0.105329-0.087508-0.081774-0.194091-0.889369-1.378768 0.000014 6 0.000008-0.018667-0.002039-0.105329-0.087508-0.081773-0.194091-0.889368-1.378767 0.000003 7 0.000008-0.018667-0.002039-0.105329-0.087508-0.081773-0.194091-0.889368-1.378767 0.000001 8 0.000008-0.018667-0.002039-0.105329-0.087508-0.081773-0.194091-0.889368-1.378767 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00000860 -0.00000063 0.00000796 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM -0.00844221 -0.01022449 -0.01866670 ATVX -0.00052145 -0.00151759 -0.00203904 AIVX -0.06130575 -0.04402335 -0.10532910 VJAIP -0.03517690 -0.01621850 -0.05139541 VJAIM -0.02556644 -0.01054578 -0.03611222 BVATP -0.01160817 -0.00806097 -0.01966915 BVATM -0.02153108 -0.04057304 -0.06210412 BJATP -0.04256075 -0.03934416 -0.08190491 BJATM -0.06055318 -0.05163260 -0.11218578 BJAIP -0.36891848 -0.19096656 -0.55988504 BJAIM -0.15205175 -0.17743151 -0.32948325 Summed: -0.78822757 -0.59053918 -1.37876676 Reference energy: -302.8876600095 E2 (Non-variational): -1.3787667561 Shift correction: -0.0187556483 E2 (Variational): -1.3975224043 Total energy: -304.2851824138 Residual norm: 0.0000000381 Reference weight: 0.75930 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0838123073 One Inactive Excited: -0.2994118269 Two Inactive Excited: -0.9955426219 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.008 0.25057474 0.00006956 -0.00009325 -0.00000001 VJTU 1 Mu1.0002 In1.008 0.27473905 -0.00001936 0.00005408 0.00000000 VJTU 1 Mu1.0001 In1.009 -0.19301988 0.00028227 0.00025968 0.00000007 VJTU 1 Mu1.0002 In1.009 -0.16885557 -0.00012075 -0.00012167 0.00000001 VJTU 1 Mu1.0003 In1.009 -0.12027039 -0.00040922 -0.00031845 0.00000013 VJTU 1 Mu1.0004 In1.009 -0.10351269 -0.00054600 -0.00036632 0.00000020 VJTU 1 Mu1.0005 In1.009 -0.09610608 -0.00056481 -0.00034088 0.00000019 VJTU 1 Mu1.0006 In1.009 -0.06660119 0.00013595 0.00006479 0.00000001 VJTU 1 Mu1.0007 In1.009 -0.04704533 0.00046744 0.00014710 0.00000007 VJTU 1 Mu1.0008 In1.009 -0.03076320 0.00087510 0.00018040 0.00000016 VJTU 1 Mu1.0009 In1.009 0.00614830 0.00041441 -0.00001680 -0.00000001 VJTU 1 Mu1.0010 In1.009 0.02570416 0.00035352 -0.00006009 -0.00000002 VJTU 1 Mu1.0011 In1.009 0.05196182 0.00044595 -0.00033960 -0.00000015 VJTU 1 Mu1.0012 In1.009 0.07612614 0.00033039 0.00009629 0.00000003 VJTU 1 Mu1.0013 In1.009 0.14146902 0.00027456 0.00063879 0.00000018 VJTU 1 Mu1.0014 In1.009 0.17838052 0.00085946 0.00011064 0.00000010 VJTU 1 Mu1.0015 In1.009 0.19793638 0.00029013 -0.00166912 -0.00000048 VJTU 1 Mu1.0001 In1.010 -0.32892334 0.00007603 0.00008593 0.00000001 VJTU 1 Mu1.0002 In1.010 -0.30475903 0.00005650 0.00010815 0.00000001 VJTU 1 Mu1.0003 In1.010 -0.25617385 -0.00051018 -0.00062526 0.00000032 VJTU 1 Mu1.0004 In1.010 -0.23941615 -0.00003296 0.00001182 0.00000000 VJTU 1 Mu1.0005 In1.010 -0.23200954 0.00007239 0.00007652 0.00000001 VJTU 1 Mu1.0006 In1.010 -0.20250465 0.00052566 0.00062065 0.00000033 VJTU 1 Mu1.0007 In1.010 -0.18294879 0.00050664 0.00054025 0.00000027 VJTU 1 Mu1.0008 In1.010 -0.16666666 -0.00063876 -0.00053100 0.00000034 VJTU 1 Mu1.0009 In1.010 -0.12975516 -0.00022645 -0.00017783 0.00000004 VJTU 1 Mu1.0010 In1.010 -0.11019930 -0.00006467 -0.00004574 0.00000000 VJTU 1 Mu1.0011 In1.010 -0.08394164 0.00000671 0.00019147 0.00000000 VJTU 1 Mu1.0012 In1.010 -0.05977732 -0.00031046 -0.00029964 0.00000009 VJTU 1 Mu1.0013 In1.010 0.00556555 0.00017269 -0.00003802 -0.00000001 VJTU 1 Mu1.0014 In1.010 0.04247706 0.00023168 -0.00018880 -0.00000004 VJTU 1 Mu1.0015 In1.010 0.06203292 0.00089817 -0.00093490 -0.00000084 VJTU 1 Mu1.0016 In1.010 0.27087376 0.00012904 -0.00016993 -0.00000002 VJTU 1 Mu1.0017 In1.010 0.29503808 0.00005626 -0.00004338 0.00000000 VJTU 1 Mu1.0001 In1.011 -0.36210559 0.00013685 0.00021127 0.00000003 VJTU 1 Mu1.0002 In1.011 -0.33794128 -0.00010275 -0.00020191 0.00000002 VJTU 1 Mu1.0003 In1.011 -0.28935610 -0.00044731 -0.00053967 0.00000024 VJTU 1 Mu1.0004 In1.011 -0.27259840 0.00016035 0.00017948 0.00000003 VJTU 1 Mu1.0005 In1.011 -0.26519179 0.00007267 0.00006903 0.00000001 VJTU 1 Mu1.0006 In1.011 -0.23568690 -0.00010075 -0.00013852 0.00000001 VJTU 1 Mu1.0007 In1.011 -0.21613104 -0.00001877 0.00002349 0.00000000 VJTU 1 Mu1.0008 In1.011 -0.19984891 0.00000022 -0.00002456 0.00000000 VJTU 1 Mu1.0009 In1.011 -0.16293741 -0.00032488 -0.00029772 0.00000010 VJTU 1 Mu1.0010 In1.011 -0.14338155 -0.00048932 -0.00039290 0.00000019 VJTU 1 Mu1.0011 In1.011 -0.11712389 0.00095211 0.00115752 0.00000110 VJTU 1 Mu1.0012 In1.011 -0.09295957 0.00023394 -0.00144155 -0.00000034 VJTU 1 Mu1.0013 In1.011 -0.02761670 0.00031721 0.00039788 0.00000013 VJTU 1 Mu1.0014 In1.011 0.00929481 0.00108846 -0.00004543 -0.00000005 VJTU 1 Mu1.0015 In1.011 0.02885067 0.00075653 -0.00074275 -0.00000056 VJTU 1 Mu1.0016 In1.011 0.23769151 -0.00022978 0.00024139 -0.00000006 VJTU 1 Mu1.0017 In1.011 0.26185583 0.00007124 -0.00011005 -0.00000001 VJTU 1 Mu1.0001 In1.012 -0.44494664 -0.00020002 -0.00022824 0.00000005 VJTU 1 Mu1.0002 In1.012 -0.42078233 0.00009701 0.00008828 0.00000001 VJTU 1 Mu1.0003 In1.012 -0.37219715 -0.00002625 -0.00003302 0.00000000 VJTU 1 Mu1.0004 In1.012 -0.35543945 -0.00004795 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0.00027598 0.00000010 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.19081495 -0.00017378 -0.00011086 0.00000002 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.17125909 -0.00000671 -0.00000993 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.16665064 0.00059638 0.00044319 0.00000026 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.14709478 -0.00017901 -0.00012626 0.00000002 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.10130776 0.00007952 0.00004605 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.011 -0.08175190 -0.00045091 -0.00020110 0.00000009 VJTIM 1 Mu1.0011 In1.012 In1.011 -0.04484040 -0.00043885 -0.00011217 0.00000005 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.13142069 0.00018009 0.00010871 0.00000002 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.06607781 -0.00015218 -0.00005049 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.04191350 -0.00034871 -0.00008284 0.00000003 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.02930246 0.00009249 0.00001630 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.02916631 -0.00000680 -0.00000409 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 -0.00961045 -0.00005628 -0.00000305 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 -0.00500200 -0.00018509 -0.00000512 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.009 0.01455386 0.00012493 -0.00001089 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.009 0.06034088 -0.00016265 0.00004956 -0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.009 0.07989674 0.00073545 -0.00032651 -0.00000024 VJTIM 1 Mu1.0011 In1.013 In1.009 0.11680824 0.00043687 -0.00026958 -0.00000012 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.26732415 0.00013013 0.00013327 0.00000002 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.20198128 0.00023419 0.00018855 0.00000004 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.17781696 -0.00035173 -0.00027931 0.00000010 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.16520592 -0.00011641 -0.00009391 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.16506977 0.00008127 0.00005040 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.14551391 0.00001081 0.00001426 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.14090546 -0.00018117 -0.00012043 0.00000002 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.12134960 0.00003083 0.00003129 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.07556258 0.00011750 0.00003642 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.010 -0.05600672 0.00040247 0.00012971 0.00000005 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.01909522 0.00017609 0.00002048 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.30050640 0.00002048 0.00001176 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.23516353 0.00014440 0.00009423 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.21099921 -0.00034689 -0.00029982 0.00000010 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.19838817 0.00002156 0.00002514 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.19825202 0.00003803 -0.00000190 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.17869616 -0.00012580 -0.00010343 0.00000001 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.17408771 -0.00062734 -0.00047224 0.00000030 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.15453185 0.00026154 0.00019143 0.00000005 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.10874483 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0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.009 0.03860578 -0.00002482 0.00000440 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 0.05816164 -0.00053234 0.00017952 -0.00000010 VJTIM 1 Mu1.0011 In1.014 In1.009 0.09507314 -0.00059620 0.00030460 -0.00000018 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.28905925 0.00017266 0.00018081 0.00000003 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.22371638 -0.00012027 -0.00008234 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.19955206 -0.00033993 -0.00027151 0.00000009 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.18694102 -0.00016579 -0.00013325 0.00000002 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.18680488 -0.00006837 -0.00005895 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.16724901 -0.00027392 -0.00020913 0.00000006 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.16264056 -0.00008482 -0.00005553 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.14308470 0.00024056 0.00016246 0.00000004 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.09729768 0.00020890 0.00010265 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.010 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In1.014 In1.013 -0.16429069 0.00019854 0.00016327 0.00000003 VJTIM 1 Mu1.0012 In1.014 In1.013 0.21661929 -0.00003432 0.00004432 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.013 0.23637623 -0.00020384 0.00021963 -0.00000004 VJTIM 1 Mu1.0014 In1.014 In1.013 0.26054055 0.00010378 -0.00012594 -0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.013 0.28933470 -0.00001181 0.00001612 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.008 0.27342776 -0.00014665 0.00016325 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.17016686 -0.00015687 -0.00012072 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.10482398 0.00010387 0.00002432 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.08065967 0.00021553 0.00009715 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.06804862 0.00012033 0.00004133 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.06791248 0.00018279 0.00006828 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.04835662 -0.00000553 -0.00000246 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.04374816 -0.00001412 0.00000351 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.02419230 -0.00004916 -0.00000391 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.02159471 0.00015590 -0.00001795 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 0.04115057 -0.00046072 0.00010885 -0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.009 0.07806208 -0.00028253 0.00010958 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.30607032 -0.00021937 -0.00021770 0.00000005 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.24072744 0.00009479 0.00002703 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.21656313 0.00000985 -0.00004152 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.20395208 0.00012140 0.00010364 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.20381594 0.00014864 0.00011759 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.18426008 0.00005027 0.00005612 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.17965162 -0.00025133 -0.00020314 0.00000005 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.16009576 -0.00004933 -0.00004277 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 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Mu1.0011 In1.015 In1.011 -0.09102363 0.00001306 0.00000220 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 0.28988635 0.00017657 -0.00019471 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.42209362 0.00001541 -0.00000300 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.35675074 -0.00005956 -0.00007243 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.33258643 0.00003943 0.00007589 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.31997539 -0.00005441 -0.00006415 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.31983924 -0.00000042 0.00001896 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.30028338 -0.00026083 -0.00020184 0.00000005 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.29567492 0.00011560 0.00012780 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.27611906 -0.00023615 -0.00017565 0.00000004 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.23033205 0.00005063 0.00005644 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.21077619 -0.00023968 -0.00018032 0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.17386468 -0.00015690 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In1.013 -0.23776912 -0.00008756 -0.00007292 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.21821326 0.00032116 0.00025693 0.00000008 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.18130175 0.00027395 0.00020779 0.00000006 VJTIM 1 Mu1.0012 In1.015 In1.013 0.19960823 0.00003942 -0.00004029 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.013 0.21936517 0.00001527 -0.00000469 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.013 0.24352948 -0.00008396 0.00009844 -0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.013 0.27232364 0.00000143 -0.00000448 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.45126579 0.00017596 0.00018979 0.00000003 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.38592291 -0.00010103 -0.00014496 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.36175860 -0.00030585 -0.00029649 0.00000009 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.34914756 -0.00000417 -0.00000185 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.34901141 0.00003092 0.00004622 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.32945555 -0.00042943 -0.00041245 0.00000018 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.32484710 0.00003857 0.00005587 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.30529123 0.00004148 -0.00000647 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.25950422 -0.00009930 -0.00008204 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.23994836 0.00035869 0.00038162 0.00000014 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.20303686 -0.00011137 -0.00009282 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.014 0.17787313 0.00006940 -0.00005970 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.014 0.19763007 -0.00021681 0.00023567 -0.00000005 VJTIM 1 Mu1.0014 In1.015 In1.014 0.22179438 0.00005874 -0.00005276 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.014 0.25058854 -0.00000903 0.00001501 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.014 0.28713726 -0.00001973 0.00001224 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 0.24070142 -0.00024516 0.00025146 -0.00000006 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.20289319 -0.00004204 -0.00000610 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.13755032 -0.00023856 -0.00014880 0.00000004 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.11338600 -0.00006636 -0.00004715 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.10077496 -0.00015777 -0.00010238 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.10063881 -0.00019282 -0.00008476 0.00000002 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.08108295 -0.00000680 -0.00000940 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.07647450 -0.00022310 -0.00010732 0.00000002 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.05691864 -0.00028456 -0.00009142 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.01113162 0.00020549 0.00001297 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 0.00842424 0.00009841 -0.00000538 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 0.04533574 0.00044691 -0.00010900 -0.00000005 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.33879665 -0.00029387 -0.00032274 0.00000009 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.27345378 -0.00009682 -0.00007401 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.24928946 0.00046071 0.00049738 0.00000023 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.23667842 0.00027911 0.00026374 0.00000007 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.23654228 -0.00000544 0.00001000 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.21698641 0.00001398 -0.00002864 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.21237796 0.00040556 0.00034148 0.00000014 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.19282210 -0.00042361 -0.00036664 0.00000016 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.14703508 -0.00028083 -0.00018831 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.12747922 -0.00094178 -0.00060750 0.00000057 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.09056772 -0.00012448 -0.00006888 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.010 0.29034226 0.00042239 -0.00051548 -0.00000022 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.37197891 -0.00101494 -0.00100331 0.00000102 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.30663603 0.00107757 0.00113729 0.00000123 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.28247171 0.00126954 0.00129215 0.00000164 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.26986067 -0.00015984 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In1.012 -0.35270172 -0.00004649 -0.00003588 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.35256558 -0.00025700 -0.00027911 0.00000007 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.33300972 0.00020682 0.00017966 0.00000004 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.32840126 0.00007067 0.00006805 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.30884540 0.00031924 0.00027889 0.00000009 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.26305839 -0.00000945 -0.00001332 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.24350252 0.00064365 0.00060229 0.00000039 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.20659102 0.00017843 0.00016862 0.00000003 VJTIM 1 Mu1.0012 In1.016 In1.012 0.17431896 -0.00005411 0.00005871 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 0.19407590 0.00010830 -0.00013368 -0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.012 0.21824022 -0.00005413 0.00002166 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 0.24703437 -0.00001267 0.00001819 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.012 0.28358309 -0.00015542 0.00015957 -0.00000002 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.46225702 0.00005402 0.00007468 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.39691415 -0.00003368 -0.00001240 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.37274983 0.00007428 0.00009760 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.36013879 -0.00000788 -0.00000484 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.36000265 0.00022761 0.00022902 0.00000005 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.34044678 -0.00006350 -0.00010505 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.33583833 0.00016617 0.00017061 0.00000003 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.31628247 -0.00023440 -0.00025487 0.00000006 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.27049545 -0.00021232 -0.00019120 0.00000004 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.25093959 -0.00026949 -0.00027205 0.00000007 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.21402809 -0.00030954 -0.00027328 0.00000008 VJTIM 1 Mu1.0012 In1.016 In1.013 0.16688189 0.00002600 -0.00002665 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.013 0.18663883 0.00005775 -0.00005374 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.013 0.21080315 -0.00007410 0.00008670 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 0.23959730 0.00001241 -0.00001509 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.013 0.27614602 -0.00005658 0.00007179 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.48399213 0.00006940 0.00002130 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.41864925 -0.00017625 -0.00015524 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.39448494 -0.00004863 -0.00005671 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.38187389 -0.00004965 -0.00006014 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.38173775 -0.00004181 -0.00005839 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.36218189 0.00021384 0.00020815 0.00000004 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.35757343 -0.00013603 -0.00012111 0.00000002 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.33801757 0.00002633 0.00008468 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.29223056 0.00019440 0.00017685 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.27267470 0.00020850 0.00020728 0.00000004 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.23576319 0.00008924 0.00008676 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.014 0.14514679 -0.00012703 0.00010944 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.014 0.16490373 -0.00005775 0.00002668 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.014 0.18906804 -0.00015087 0.00012199 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.014 0.21786220 -0.00001648 0.00001818 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.014 0.25441092 -0.00001537 0.00001494 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.014 0.29132242 0.00003818 -0.00003383 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.50100319 0.00012056 0.00013804 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.43566031 -0.00013228 -0.00017686 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.41149600 -0.00023450 -0.00029388 0.00000007 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.39888496 0.00000539 0.00000401 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.39874881 -0.00001703 0.00001765 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.37919295 -0.00051571 -0.00046196 0.00000024 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.37458450 0.00001805 -0.00000818 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.35502864 -0.00013464 -0.00015211 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.30924162 -0.00014457 -0.00013197 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.28968576 0.00061653 0.00063242 0.00000039 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.25277426 0.00007281 0.00005630 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.015 0.12813573 0.00013831 -0.00009497 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.015 0.14789267 -0.00035437 0.00029820 -0.00000011 VJTIM 1 Mu1.0014 In1.016 In1.015 0.17205698 -0.00015278 0.00013809 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.015 0.20085114 0.00001594 -0.00001207 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.015 0.23739986 0.00001895 -0.00002749 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.015 0.27431136 0.00009185 -0.00011098 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.015 0.29386722 -0.00026594 0.00031807 -0.00000008 VJTIM 1 Mu1.0001 In1.017 In1.008 0.22226607 0.00041961 -0.00038252 -0.00000016 VJTIM 1 Mu1.0002 In1.017 In1.008 0.28760894 -0.00035614 0.00042521 -0.00000015 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.22132855 0.00007609 0.00007576 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.15598567 0.00041435 0.00031371 0.00000013 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.13182136 0.00015735 0.00010513 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.11921032 -0.00006082 -0.00003070 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.11907417 0.00032401 0.00019631 0.00000006 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.09951831 -0.00023986 -0.00012439 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.09490986 0.00027375 0.00012845 0.00000004 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.07535400 0.00011394 0.00004127 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.02956698 -0.00022461 -0.00003498 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.01001112 -0.00037718 -0.00002288 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 0.02690038 -0.00060948 0.00008799 -0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.35723201 0.00000650 0.00004111 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.29188914 -0.00027088 -0.00032714 0.00000009 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.26772482 -0.00044378 -0.00049665 0.00000022 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.25511378 -0.00002169 -0.00002116 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.25497763 -0.00013596 -0.00014871 0.00000002 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.23542177 -0.00044764 -0.00040372 0.00000018 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.23081332 -0.00027535 -0.00026102 0.00000007 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.21125746 0.00026529 0.00020087 0.00000005 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.16547044 0.00016011 0.00011665 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.14591458 0.00145754 0.00103963 0.00000152 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.10900308 0.00049435 0.00029631 0.00000015 VJTIM 1 Mu1.0012 In1.017 In1.010 0.27190690 -0.00004845 0.00005311 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 0.29166384 -0.00034290 0.00041897 -0.00000014 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.39041426 0.00146629 0.00153429 0.00000225 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.32507139 -0.00153691 -0.00169580 0.00000261 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.30090707 -0.00246674 -0.00249569 0.00000616 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.28829603 0.00006079 0.00004071 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.28815988 -0.00002214 0.00001067 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.26860402 -0.00104062 -0.00108563 0.00000113 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.26399557 -0.00004143 -0.00006813 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.24443971 -0.00153190 -0.00138296 0.00000212 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.19865269 -0.00026616 -0.00027554 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.17909683 0.00375883 0.00308887 0.00001161 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.14218533 0.00003152 0.00001762 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 0.23872465 0.00005782 -0.00006552 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 0.25848159 0.00051930 -0.00057490 -0.00000030 VJTIM 1 Mu1.0014 In1.017 In1.011 0.28264591 -0.00027917 0.00033075 -0.00000009 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.47325531 0.00040761 0.00032733 0.00000013 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.40791244 0.00119399 0.00119514 0.00000143 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.38374812 -0.00029924 -0.00022718 0.00000007 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.37113708 0.00013648 0.00012596 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.37100093 0.00025989 0.00030757 0.00000008 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.35144507 -0.00030880 -0.00025713 0.00000008 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.34683662 0.00006625 0.00007251 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.32728076 -0.00047739 -0.00040790 0.00000019 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.28149374 -0.00002106 -0.00000291 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.26193788 -0.00106894 -0.00103627 0.00000111 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.22502638 -0.00035953 -0.00035767 0.00000013 VJTIM 1 Mu1.0012 In1.017 In1.012 0.15588360 0.00009474 -0.00008563 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.012 0.17564054 -0.00043316 0.00039807 -0.00000017 VJTIM 1 Mu1.0014 In1.017 In1.012 0.19980486 -0.00020326 0.00020071 -0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.012 0.22859901 0.00001915 -0.00002506 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 0.26514773 0.00016817 -0.00018096 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.48069238 -0.00024170 -0.00025742 0.00000006 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.41534951 0.00001333 -0.00001401 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.39118519 -0.00002026 -0.00007304 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.37857415 0.00002230 0.00002680 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.37843800 -0.00034434 -0.00034699 0.00000012 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.35888214 -0.00003895 -0.00000803 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.35427369 -0.00021922 -0.00024719 0.00000005 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.33471783 0.00027195 0.00027812 0.00000008 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.28893081 0.00032854 0.00029879 0.00000010 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.26937495 0.00046921 0.00049059 0.00000023 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.23246345 0.00062667 0.00058716 0.00000037 VJTIM 1 Mu1.0012 In1.017 In1.013 0.14844653 0.00001610 -0.00001391 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 0.16820347 -0.00029941 0.00026196 -0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.013 0.19236779 0.00002102 -0.00002549 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.013 0.22116194 -0.00000409 0.00000590 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.013 0.25771066 0.00028286 -0.00029767 -0.00000008 VJTIM 1 Mu1.0017 In1.017 In1.013 0.29462217 0.00004542 -0.00005321 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.50242748 0.00005801 0.00008378 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.43708461 0.00043166 0.00041880 0.00000018 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.41292029 -0.00003118 -0.00004232 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.40030925 0.00002916 0.00002769 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.40017311 0.00014129 0.00016222 0.00000002 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.38061724 -0.00028768 -0.00026314 0.00000008 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.37600879 0.00009634 0.00010233 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.35645293 0.00007832 0.00000781 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.31066591 -0.00021515 -0.00019414 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.29111005 -0.00031853 -0.00031706 0.00000010 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.25419855 -0.00024763 -0.00024814 0.00000006 VJTIM 1 Mu1.0012 In1.017 In1.014 0.12671143 0.00002771 -0.00002049 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.014 0.14646837 -0.00019960 0.00016111 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.014 0.17063269 -0.00003434 0.00002411 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.014 0.19942684 -0.00001561 0.00001565 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 0.23597556 0.00004015 -0.00004070 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 0.27288706 0.00005169 -0.00005362 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 0.29244293 -0.00015516 0.00019531 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.51943855 -0.00018784 -0.00022236 0.00000004 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.45409567 0.00017633 0.00026066 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.42993136 0.00052399 0.00058181 0.00000030 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.41732031 -0.00002541 -0.00002862 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.41718417 -0.00004508 -0.00005619 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.39762831 0.00056263 0.00053625 0.00000030 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.39301985 0.00004755 0.00005227 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.37346399 -0.00010981 -0.00001700 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.32767698 0.00022043 0.00022038 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.30812112 -0.00107537 -0.00111325 0.00000120 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.27120961 -0.00002704 -0.00003203 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 0.10970037 0.00000658 -0.00000203 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 0.12945731 0.00015128 -0.00011937 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.015 0.15362162 -0.00020884 0.00017288 -0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.015 0.18241578 0.00001866 -0.00002175 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.015 0.21896450 -0.00012026 0.00014390 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.015 0.25587600 0.00001779 -0.00000917 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 0.27543186 0.00045681 -0.00053438 -0.00000024 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.55216488 -0.00013481 -0.00006925 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.48682201 -0.00006700 -0.00005597 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.46265769 0.00000532 0.00001043 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.45004665 -0.00005158 -0.00004324 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.44991051 0.00002904 -0.00000260 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.43035464 0.00025322 0.00020447 0.00000005 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.42574619 -0.00002458 -0.00001942 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.40619033 0.00022996 0.00017069 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.36040331 0.00000102 0.00000052 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.34084745 0.00000544 -0.00000822 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.30393595 -0.00004540 -0.00002135 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 0.07697403 -0.00004471 0.00002211 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.016 0.09673097 0.00001366 -0.00001235 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.016 0.12089529 -0.00000319 -0.00000388 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.016 0.14968944 -0.00000739 0.00000758 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.016 0.18623816 -0.00005447 0.00004144 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.016 0.22314966 -0.00000327 0.00000775 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.016 0.24270553 -0.00000588 0.00000360 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.06841017 0.00049211 0.00016794 0.00000008 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.00306729 0.00043414 0.00000699 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 0.02109702 -0.00052162 0.00005618 -0.00000003 VJTIM 1 Mu1.0004 In2.005 In2.004 0.03370806 -0.00008281 0.00001234 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 0.03384421 0.00023752 -0.00003869 -0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 0.05340007 0.00005690 -0.00001386 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.05800852 -0.00015815 0.00005182 -0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 0.07756439 0.00087967 -0.00037283 -0.00000033 VJTIM 1 Mu1.0009 In2.005 In2.004 0.12335140 -0.00014270 0.00007239 -0.00000001 VJTIM 1 Mu1.0010 In2.005 In2.004 0.14290726 0.00103599 -0.00068538 -0.00000071 VJTIM 1 Mu1.0011 In2.005 In2.004 0.17981876 0.00070264 -0.00053250 -0.00000037 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.15608161 -0.00009431 -0.00011053 0.00000001 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.09073874 -0.00015076 -0.00006152 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.06657442 0.00006625 0.00002273 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.05396338 0.00019439 0.00005961 0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.05382724 -0.00028336 -0.00007896 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.03427137 0.00055142 0.00011387 0.00000006 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.02966292 0.00038640 0.00006219 0.00000002 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.01010706 0.00069262 0.00004242 0.00000003 VJTIM 1 Mu1.0009 In2.006 In2.004 0.03567996 -0.00021582 0.00003675 -0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.004 0.05523582 0.00030189 -0.00008603 -0.00000003 VJTIM 1 Mu1.0011 In2.006 In2.004 0.09214732 -0.00013885 0.00007644 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.27046739 0.00043967 0.00042883 0.00000019 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.20512451 0.00050758 0.00045895 0.00000023 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.18096020 -0.00044795 -0.00035737 0.00000016 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.16834915 -0.00003104 -0.00004339 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.16821301 0.00014972 0.00011952 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.14865715 0.00062290 0.00049489 0.00000031 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.14404869 -0.00037782 -0.00025563 0.00000010 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.12449283 0.00056384 0.00039777 0.00000022 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.07870582 0.00027946 0.00011620 0.00000003 VJTIM 1 Mu1.0010 In2.006 In2.005 -0.05914996 0.00006103 0.00002240 0.00000000 VJTIM 1 Mu1.0011 In2.006 In2.005 -0.02223845 -0.00034753 -0.00004317 0.00000002 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.23228024 -0.00014337 -0.00016871 0.00000002 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.16693736 -0.00004437 -0.00005580 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.14277305 0.00001085 0.00002334 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.13016201 0.00018698 0.00014712 0.00000003 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.13002586 -0.00003392 -0.00002972 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.11047000 0.00022993 0.00014697 0.00000003 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.10586155 0.00004760 0.00004275 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.08630568 0.00019715 0.00010616 0.00000002 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.04051867 -0.00006857 -0.00001220 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.004 -0.02096281 0.00008376 0.00000738 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.004 0.01594869 -0.00009405 0.00000896 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.34666601 0.00019044 0.00019392 0.00000004 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.28132314 0.00034256 0.00030612 0.00000010 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.25715882 -0.00022201 -0.00022393 0.00000005 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.24454778 -0.00007380 -0.00008637 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.24441163 0.00018987 0.00017447 0.00000003 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.22485577 0.00027806 0.00029494 0.00000008 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.22024732 -0.00025491 -0.00022518 0.00000006 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.20069146 0.00028562 0.00027773 0.00000008 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.15490444 0.00010102 0.00008253 0.00000001 VJTIM 1 Mu1.0010 In2.007 In2.005 -0.13534858 0.00010739 0.00006058 0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 -0.09843708 -0.00006424 -0.00004217 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.005 0.28247290 -0.00046988 0.00052497 -0.00000025 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.43433746 0.00003994 0.00003910 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.36899458 0.00003715 0.00004164 0.00000000 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.34483027 0.00000971 -0.00001817 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.33221923 -0.00005989 -0.00007878 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.33208308 -0.00007710 -0.00004584 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.31252722 0.00011508 0.00011874 0.00000001 VJTIM 1 Mu1.0007 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0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.005 0.23468747 0.00014787 -0.00016950 -0.00000003 VJTIM 1 Mu1.0013 In2.009 In2.005 0.25444441 -0.00013561 0.00016537 -0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.005 0.27860872 -0.00004699 0.00006233 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.48212289 -0.00006684 -0.00006193 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.41678002 -0.00002646 -0.00004998 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.39261570 0.00006764 0.00004777 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.38000466 0.00057543 0.00053921 0.00000031 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.37986851 -0.00003598 -0.00003130 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.36031265 0.00004955 0.00003420 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.35570420 0.00005219 0.00005309 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.33614834 0.00006951 0.00005019 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.29036132 0.00001153 -0.00001428 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.27080546 0.00000144 0.00002804 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.23389396 0.00000357 0.00000140 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.006 0.14701602 0.00003012 -0.00003998 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.006 0.16677296 0.00004247 -0.00004443 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.006 0.19093728 0.00008705 -0.00009316 -0.00000001 VJTIM 1 Mu1.0015 In2.009 In2.006 0.21973143 -0.00004649 0.00005688 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.006 0.25628015 0.00003682 -0.00004895 0.00000000 VJTIM 1 Mu1.0017 In2.009 In2.006 0.29319166 -0.00002329 0.00003319 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.55832152 -0.00002786 -0.00002429 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.49297864 -0.00001399 -0.00002498 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.46881433 0.00008396 0.00003327 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.45620329 0.00034024 0.00022478 0.00000008 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.45606714 -0.00007320 -0.00004184 0.00000000 VJTIM 1 Mu1.0006 In2.009 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0.25180123 -0.00048355 0.00050841 -0.00000025 VJTIM 2 Mu2.0009 In2.004 In1.009 0.28871273 -0.00036352 0.00039779 -0.00000014 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.04632484 -0.00022501 -0.00006220 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.02216052 0.00014454 0.00001912 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 0.02639058 -0.00015531 0.00002861 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 0.04318236 0.00001359 -0.00000187 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.010 0.05055489 -0.00038509 0.00010331 -0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.010 0.08009386 -0.00037809 0.00015812 -0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.010 0.09964972 0.00019496 -0.00011334 -0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.010 0.11589777 0.00039313 -0.00023315 -0.00000009 VJTIM 2 Mu2.0009 In2.004 In1.010 0.15280927 0.00022396 -0.00017946 -0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.010 0.17236513 0.00095565 -0.00081739 -0.00000078 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.07950709 -0.00066930 -0.00026908 0.00000018 VJTIM 2 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VJTIM 2 Mu2.0010 In2.005 In1.015 -0.10422718 0.00019857 0.00010030 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.015 0.27681895 -0.00030944 0.00034608 -0.00000011 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.35564348 0.00031195 0.00032928 0.00000010 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.33147917 -0.00026490 -0.00024804 0.00000007 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.28292807 -0.00002318 0.00000832 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.26613629 -0.00060949 -0.00059597 0.00000036 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.25876376 0.00022359 0.00021645 0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.22922479 -0.00033428 -0.00030289 0.00000010 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.20966893 0.00064950 0.00066093 0.00000043 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.19342088 0.00014726 0.00013523 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.15650938 -0.00013118 -0.00007290 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.13695352 -0.00045121 -0.00029068 0.00000013 VJTIM 2 Mu2.0011 In2.005 In1.016 0.24409261 0.00010786 -0.00015028 -0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.016 0.26825693 0.00037546 -0.00043238 -0.00000016 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.37407884 -0.00000930 0.00000303 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.34991452 0.00003273 0.00002422 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.30136343 0.00025936 0.00023250 0.00000006 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.28457165 0.00001196 0.00001619 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.27719911 -0.00023285 -0.00021594 0.00000005 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.24766014 0.00004488 0.00004192 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.22810428 0.00006415 0.00002481 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.21185624 -0.00033809 -0.00032039 0.00000011 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.17494473 -0.00002266 -0.00004815 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.15538887 0.00055268 0.00037055 0.00000020 VJTIM 2 Mu2.0011 In2.005 In1.017 0.22565726 0.00015158 -0.00013931 -0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.017 0.24982157 -0.00014609 0.00014765 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.017 0.29898133 -0.00015822 0.00018840 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.11247859 -0.00012128 -0.00007703 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.08831428 0.00007979 0.00006001 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.03976318 -0.00021913 -0.00005720 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.02297140 0.00000734 -0.00000520 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.01559887 -0.00002131 -0.00000327 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.009 0.01394010 -0.00001839 -0.00000084 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.009 0.03349596 0.00036410 -0.00007506 -0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.009 0.04974401 0.00024307 -0.00006775 -0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.009 0.08665551 0.00033561 -0.00016328 -0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.009 0.10621137 -0.00048426 0.00028775 -0.00000014 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.24838205 -0.00015518 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In2.006 In1.011 -0.19205711 0.00106368 0.00085834 0.00000091 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.18468458 0.00087452 0.00074060 0.00000065 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.15514561 0.00031908 0.00023766 0.00000008 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.13558975 -0.00094847 -0.00066533 0.00000063 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.11934170 -0.00074091 -0.00045008 0.00000033 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.08243020 0.00005218 0.00002643 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.06287434 -0.00115714 -0.00041269 0.00000048 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.36440535 -0.00268524 -0.00284689 0.00000764 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.34024104 -0.00298377 -0.00311079 0.00000928 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.29168994 0.00001112 -0.00003231 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.27489816 -0.00121559 -0.00111949 0.00000136 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.26752563 -0.00008680 -0.00014566 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.23798666 0.00010041 0.00019685 0.00000002 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.21843080 -0.00034159 -0.00035037 0.00000012 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.20218275 0.00023768 0.00020380 0.00000005 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.16527125 0.00011572 0.00010464 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.14571539 0.00024385 0.00018239 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.012 0.23533074 -0.00000132 0.00000320 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 0.25949505 0.00002164 -0.00002072 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.37184242 -0.00107451 -0.00113364 0.00000122 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.34767811 -0.00051435 -0.00052865 0.00000027 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.29912701 -0.00013686 -0.00015890 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.28233523 0.00123375 0.00108466 0.00000134 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.27496270 -0.00014037 -0.00013734 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.24542373 0.00110248 0.00095330 0.00000105 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.22586787 0.00019576 0.00018267 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.20961982 0.00002959 -0.00000093 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.17270832 -0.00015405 -0.00012193 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.15315246 -0.00012938 -0.00009809 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.013 0.22789367 0.00004287 -0.00005290 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 0.25205799 -0.00001279 0.00000214 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.39357753 -0.00139431 -0.00149463 0.00000208 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.36941321 -0.00029600 -0.00033645 0.00000010 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.32086211 0.00042157 0.00042980 0.00000018 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.30407033 0.00063233 0.00060072 0.00000038 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.29669780 -0.00032225 -0.00036651 0.00000012 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.26715883 0.00040524 0.00039827 0.00000016 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.24760297 0.00041642 0.00038622 0.00000016 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.23135492 -0.00016152 -0.00013310 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.19444342 0.00015197 0.00012533 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.17488756 0.00068292 0.00056861 0.00000039 VJTIM 2 Mu2.0011 In2.006 In1.014 0.20615857 -0.00015426 0.00015405 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.014 0.23032288 -0.00004791 0.00006853 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 0.27948264 -0.00015347 0.00020559 -0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.014 0.29566576 0.00000168 0.00000436 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.41058859 0.00027167 0.00030726 0.00000008 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.38642427 0.00011234 0.00009851 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.33787318 -0.00000947 0.00000063 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.32108140 -0.00006353 -0.00008424 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.31370886 -0.00014794 -0.00016679 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.28416990 -0.00005369 -0.00002050 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.26461403 0.00031958 0.00024948 0.00000008 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.24836599 0.00018188 0.00017589 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.21145448 0.00001057 0.00001245 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.19189862 0.00032305 0.00027178 0.00000009 VJTIM 2 Mu2.0011 In2.006 In1.015 0.18914750 0.00012582 -0.00011040 -0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.015 0.21331182 0.00016065 -0.00015964 -0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.015 0.26247158 0.00035844 -0.00045539 -0.00000016 VJTIM 2 Mu2.0014 In2.006 In1.015 0.27865470 -0.00002343 0.00002203 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.44331493 0.00059551 0.00058663 0.00000035 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.41915061 -0.00021839 -0.00021239 0.00000005 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.37059951 -0.00054724 -0.00056965 0.00000031 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.35380773 -0.00056910 -0.00054293 0.00000031 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.34643520 0.00022130 0.00027110 0.00000006 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.31689623 -0.00006365 -0.00009012 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.29734037 -0.00054000 -0.00048240 0.00000026 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.28109232 0.00032461 0.00031755 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.24418082 0.00001660 0.00001954 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.22462496 -0.00075871 -0.00071414 0.00000054 VJTIM 2 Mu2.0011 In2.006 In1.016 0.15642117 0.00008227 -0.00005528 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.016 0.18058548 -0.00001686 0.00001887 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 0.22974524 0.00027349 -0.00027103 -0.00000007 VJTIM 2 Mu2.0014 In2.006 In1.016 0.24592836 -0.00002384 0.00002207 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.016 0.28283986 0.00000043 -0.00000125 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.46175028 -0.00098062 -0.00096004 0.00000094 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.43758597 0.00025091 0.00025553 0.00000006 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.38903487 0.00079950 0.00085295 0.00000068 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.37224309 0.00088131 0.00083290 0.00000073 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.36487056 -0.00050409 -0.00058004 0.00000029 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.33533159 0.00009600 0.00013144 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.31577573 0.00115908 0.00112329 0.00000130 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.29952768 -0.00058026 -0.00057812 0.00000034 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.26261618 -0.00001357 -0.00002779 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.24306032 0.00125694 0.00122824 0.00000154 VJTIM 2 Mu2.0011 In2.006 In1.017 0.13798581 -0.00007315 0.00004158 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 0.16215013 0.00011456 -0.00009498 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.017 0.21130989 0.00012753 -0.00013196 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.017 0.22749300 0.00004909 -0.00004455 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 0.26440450 -0.00002406 0.00002555 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.017 0.28396037 -0.00017961 0.00018877 -0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.017 0.28402530 0.00001979 -0.00003127 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.008 0.25491740 0.00005116 -0.00008668 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.27908171 -0.00036212 0.00036948 -0.00000013 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.18867722 -0.00006546 -0.00008551 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.16451290 0.00019559 0.00018656 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.11596181 -0.00015944 -0.00010589 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.09917003 -0.00002823 0.00000342 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.09179749 -0.00005331 -0.00003063 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.06225852 0.00001491 0.00002382 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.04270266 0.00036440 0.00009363 0.00000003 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02645462 0.00028785 0.00004479 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01045689 0.00021724 -0.00001343 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 0.03001275 -0.00022348 0.00004088 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.32458068 0.00006960 0.00006500 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.30041636 -0.00012506 -0.00012277 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.25186527 0.00002958 0.00002485 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.23507349 -0.00023378 -0.00024557 0.00000006 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.22770095 0.00008392 0.00008993 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.19816199 -0.00028904 -0.00024063 0.00000007 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.17860612 0.00038394 0.00035753 0.00000014 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.16235808 -0.00018492 -0.00016365 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.12544657 -0.00022331 -0.00014245 0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.10589071 -0.00028040 -0.00017126 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.010 0.27515541 0.00008558 -0.00010212 -0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.010 0.29931973 0.00024715 -0.00029927 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.35776293 0.00029338 0.00030614 0.00000009 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.33359862 -0.00091168 -0.00089000 0.00000081 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.28504752 -0.00036533 -0.00042477 0.00000016 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.26825574 0.00061582 0.00050983 0.00000031 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.26088320 0.00097923 0.00101612 0.00000100 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.23134424 0.00012556 0.00007951 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.21178838 -0.00070153 -0.00063085 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.19554033 -0.00072665 -0.00063078 0.00000046 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.15862883 -0.00013282 -0.00009153 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.13907296 -0.00112763 -0.00082764 0.00000093 VJTIM 2 Mu2.0011 In2.007 In1.011 0.24197316 0.00009053 -0.00011174 -0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.011 0.26613748 -0.00058147 0.00063588 -0.00000037 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.44060398 0.00067477 0.00073585 0.00000050 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.41643967 0.00063830 0.00066858 0.00000043 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.36788857 0.00026605 0.00027814 0.00000007 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.35109679 0.00003169 0.00005416 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.34372425 0.00016179 0.00015593 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.31418529 0.00004232 0.00000292 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.29462943 0.00005369 0.00001783 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.27838138 0.00029216 0.00030362 0.00000009 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.24146988 0.00009366 0.00009356 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.22191401 0.00008398 0.00009432 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.012 0.15913211 -0.00022164 0.00017259 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.012 0.18329643 -0.00028035 0.00023485 -0.00000007 VJTIM 2 Mu2.0013 In2.007 In1.012 0.23245619 -0.00040896 0.00038787 -0.00000016 VJTIM 2 Mu2.0014 In2.007 In1.012 0.24863930 -0.00019851 0.00020765 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.012 0.28555081 -0.00003151 0.00003754 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.44804105 0.00044667 0.00046103 0.00000021 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.42387673 0.00028089 0.00028854 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.37532564 -0.00006894 -0.00007108 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.35853386 -0.00067964 -0.00066282 0.00000045 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.35116132 -0.00007473 -0.00006303 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.32162236 -0.00020266 -0.00021565 0.00000004 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.30206649 0.00003810 0.00006091 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.28581845 0.00001756 -0.00003848 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.24890694 -0.00021337 -0.00020983 0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.22935108 -0.00007747 -0.00008751 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.013 0.15169504 -0.00004147 0.00003133 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.013 0.17585936 0.00007123 -0.00006315 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 0.22501912 -0.00027327 0.00026595 -0.00000007 VJTIM 2 Mu2.0014 In2.007 In1.013 0.24120224 0.00010109 -0.00011858 -0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.013 0.27811374 0.00012439 -0.00013978 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.013 0.29766960 0.00007159 -0.00008998 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.013 0.29773453 0.00008499 -0.00011568 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.46977615 -0.00034476 -0.00034891 0.00000012 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.44561184 0.00057016 0.00056605 0.00000032 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.39706074 0.00058524 0.00063845 0.00000037 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.38026896 0.00028812 0.00028358 0.00000008 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.37289643 -0.00019044 -0.00025224 0.00000005 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.34335746 0.00014866 0.00012782 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.32380160 0.00044035 0.00043180 0.00000019 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.30755355 -0.00032937 -0.00029555 0.00000010 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.27064205 0.00021378 0.00017125 0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.25108619 0.00076410 0.00076488 0.00000058 VJTIM 2 Mu2.0011 In2.007 In1.014 0.12995994 -0.00041497 0.00028968 -0.00000012 VJTIM 2 Mu2.0012 In2.007 In1.014 0.15412426 0.00010895 -0.00007961 -0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.014 0.20328402 -0.00021731 0.00023316 -0.00000005 VJTIM 2 Mu2.0014 In2.007 In1.014 0.21946713 0.00003550 -0.00004731 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.014 0.25637864 0.00005805 -0.00004640 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.014 0.27593450 -0.00022193 0.00025654 -0.00000006 VJTIM 2 Mu2.0017 In2.007 In1.014 0.27599943 0.00005132 -0.00005761 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.48678721 0.00002004 0.00002918 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.46262290 -0.00005468 -0.00008565 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.41407180 -0.00004303 -0.00006250 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.39728002 -0.00024694 -0.00022014 0.00000005 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.38990749 -0.00024851 -0.00023928 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.36036852 -0.00019702 -0.00012483 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.34081266 0.00024360 0.00018038 0.00000004 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.32456461 0.00035913 0.00034416 0.00000012 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.28765311 -0.00003975 -0.00001762 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.26809725 0.00011849 0.00013424 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.015 0.11294888 0.00019796 -0.00012019 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.015 0.13711319 -0.00001133 0.00000298 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 0.18627296 0.00035303 -0.00034236 -0.00000012 VJTIM 2 Mu2.0014 In2.007 In1.015 0.20245607 0.00001182 0.00003037 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.015 0.23936757 -0.00004867 0.00004257 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.015 0.25892343 -0.00029403 0.00033108 -0.00000010 VJTIM 2 Mu2.0017 In2.007 In1.015 0.25898837 0.00004973 -0.00004711 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.51951355 0.00042776 0.00035679 0.00000015 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.49534924 -0.00015426 -0.00017375 0.00000003 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.44679814 -0.00052490 -0.00053786 0.00000028 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.43000636 -0.00014042 -0.00010438 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.42263383 0.00028522 0.00031836 0.00000009 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.39309486 -0.00000074 0.00000600 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.37353900 -0.00069096 -0.00065031 0.00000045 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.35729095 0.00024707 0.00027188 0.00000007 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.32037945 -0.00006656 -0.00003620 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.30082359 -0.00065260 -0.00068245 0.00000045 VJTIM 2 Mu2.0011 In2.007 In1.016 0.08022254 0.00023637 -0.00010766 -0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.016 0.10438686 -0.00010690 0.00006390 -0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.016 0.15354662 0.00017829 -0.00012734 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.016 0.16972973 -0.00017940 0.00013977 -0.00000003 VJTIM 2 Mu2.0015 In2.007 In1.016 0.20664124 -0.00000515 0.00000933 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.016 0.22619710 0.00035114 -0.00036324 -0.00000013 VJTIM 2 Mu2.0017 In2.007 In1.016 0.22626203 -0.00000793 0.00002281 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.53794891 -0.00068090 -0.00061713 0.00000042 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.51378459 0.00042914 0.00038954 0.00000017 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.46523350 0.00085441 0.00088071 0.00000075 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.44844172 0.00032636 0.00026575 0.00000009 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.44106918 -0.00051868 -0.00057815 0.00000030 VJTIM 2 Mu2.0006 In2.007 In1.017 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Mu2.0002 In2.008 In1.008 0.26512343 -0.00005150 0.00005249 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.20263550 -0.00001083 -0.00003679 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.17847119 0.00009321 0.00009598 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.12992009 -0.00006394 -0.00003969 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.11312831 -0.00002412 0.00001174 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.10575578 -0.00007970 -0.00005471 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.07621681 0.00002107 0.00001948 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.05666095 0.00008885 0.00003647 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.04041290 0.00001510 0.00000382 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.00350140 -0.00005115 -0.00000100 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 0.01605446 0.00004955 -0.00000376 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.33853897 0.00002032 0.00002020 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.31437465 -0.00001596 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Mu2.0004 In2.008 In1.012 -0.36505508 0.00021559 0.00024984 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.35768254 0.00005467 0.00008277 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.32814357 0.00022984 0.00019285 0.00000004 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.30858771 0.00007433 0.00000130 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.29233966 0.00000387 0.00004565 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.25542816 0.00001896 0.00001584 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.23587230 -0.00006481 -0.00003885 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 0.14517383 0.00000594 0.00002149 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 0.16933814 -0.00001259 0.00003883 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 0.21849790 -0.00008749 0.00003367 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 0.23468102 -0.00007382 0.00010630 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.012 0.27159252 -0.00005089 0.00006055 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 0.29114838 -0.00010574 0.00013824 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0.00007918 -0.00006151 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 0.21106083 -0.00001395 0.00000614 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.013 0.22724395 0.00002761 -0.00007115 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 0.26415545 0.00003871 -0.00007512 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 0.28371131 0.00009869 -0.00012125 -0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.013 0.28377625 -0.00001505 -0.00000529 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.48373444 0.00005138 0.00007756 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.45957012 0.00017242 0.00017313 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.41101903 0.00003529 0.00005929 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.39422725 0.00007884 0.00006892 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.38685471 0.00011798 0.00008890 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.35731574 0.00011002 0.00009973 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.33775988 0.00003595 -0.00001344 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.32151184 -0.00017225 -0.00013795 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.28460033 0.00018111 0.00013521 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.26504447 0.00012259 0.00010466 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.014 0.11600166 -0.00024402 0.00016944 -0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.014 0.14016597 0.00022186 -0.00015413 -0.00000003 VJTIM 2 Mu2.0013 In2.008 In1.014 0.18932573 -0.00014718 0.00014027 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.014 0.20550885 -0.00006020 0.00001784 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.014 0.24242035 0.00001437 0.00001184 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.014 0.26197621 -0.00010511 0.00014952 -0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.014 0.26204114 -0.00006718 0.00007868 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.50074550 -0.00006635 -0.00004958 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.47658119 -0.00003548 -0.00006432 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.42803009 0.00004776 -0.00000024 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.41123831 -0.00012979 -0.00009350 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.40386577 -0.00017639 -0.00013858 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.37432681 -0.00014392 -0.00010713 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.35477095 0.00004117 -0.00000554 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.33852290 0.00025776 0.00021121 0.00000005 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.30161140 -0.00007006 -0.00004764 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.28205554 -0.00023150 -0.00019927 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.015 0.09899059 0.00014136 -0.00007949 -0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.015 0.12315491 -0.00010845 0.00005826 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.015 0.17231467 0.00004105 -0.00003935 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.015 0.18849778 0.00004263 0.00002295 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.015 0.22540929 -0.00002160 0.00000508 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.015 0.24496515 -0.00042322 0.00047098 -0.00000020 VJTIM 2 Mu2.0017 In2.008 In1.015 0.24503008 0.00013155 -0.00015127 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.53347184 0.00003660 -0.00000739 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.50930752 -0.00007727 -0.00005107 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.46075643 -0.00002745 0.00000301 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.44396465 0.00001970 0.00003497 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.43659211 0.00004338 0.00002447 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.40705314 -0.00004267 -0.00003207 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.38749728 -0.00014818 -0.00006074 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.37124924 -0.00016761 -0.00012677 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.33433773 -0.00012616 -0.00008336 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.31478187 0.00005840 0.00007531 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.016 0.06626426 0.00024628 -0.00010046 -0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 0.09042857 -0.00001120 0.00001108 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 0.13958833 0.00002326 -0.00000625 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.016 0.15577145 -0.00011842 0.00009435 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.016 0.19268295 -0.00002388 0.00003023 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.016 0.21223881 0.00033931 -0.00036173 -0.00000012 VJTIM 2 Mu2.0017 In2.008 In1.016 0.21230374 -0.00001945 0.00003874 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.55190720 -0.00011636 -0.00005034 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.52774288 0.00005187 0.00000384 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.47919178 0.00008660 0.00004559 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.46240000 -0.00010109 -0.00013178 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.45502747 -0.00005809 -0.00003167 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.42548850 -0.00009832 -0.00007761 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.40593264 0.00016405 0.00005688 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.38968459 0.00021660 0.00015227 0.00000003 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.35277309 0.00019468 0.00012994 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.33321723 -0.00006715 -0.00010634 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.017 0.04782890 -0.00022524 0.00006700 -0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.017 0.07199321 0.00021292 -0.00009548 -0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.017 0.12115297 0.00002266 -0.00001473 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.017 0.13733609 0.00020745 -0.00015499 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.017 0.17424759 -0.00001069 -0.00000128 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 0.19380345 -0.00056605 0.00057304 -0.00000032 VJTIM 2 Mu2.0017 In2.008 In1.017 0.19386839 0.00003570 -0.00004727 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 0.20713196 -0.00016551 0.00019110 -0.00000003 VJTIM 2 Mu2.0002 In2.009 In1.008 0.23129628 0.00078956 -0.00071776 -0.00000057 VJTIM 2 Mu2.0003 In2.009 In1.008 0.27984738 0.00032134 -0.00040816 -0.00000013 VJTIM 2 Mu2.0004 In2.009 In1.008 0.29663916 -0.00015936 0.00016695 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.23646265 0.00018885 0.00017648 0.00000003 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.21229834 -0.00008726 -0.00009982 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.16374724 0.00019789 0.00017440 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.14695546 0.00007339 0.00006889 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.13958293 -0.00019070 -0.00015635 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.11004396 0.00010227 0.00003915 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.09048810 -0.00016516 -0.00008657 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.07424005 -0.00073738 -0.00030780 0.00000023 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.03732855 -0.00066322 -0.00013758 0.00000009 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.01777269 0.00079336 0.00008294 0.00000007 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.37236611 0.00009022 0.00009203 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.34820180 -0.00004867 -0.00005061 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.29965070 -0.00005649 -0.00002769 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.28285892 -0.00019288 -0.00016608 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.27548639 -0.00008315 -0.00014121 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.24594742 0.00003463 0.00001749 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.22639156 -0.00012785 -0.00012447 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.21014351 0.00087433 0.00078356 0.00000069 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.17323201 0.00045897 0.00038148 0.00000018 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.15367615 0.00092053 0.00070402 0.00000065 VJTIM 2 Mu2.0011 In2.009 In1.010 0.22736998 -0.00009537 0.00011541 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.010 0.25153430 -0.00002804 0.00002882 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.40554836 -0.00044065 -0.00057068 0.00000025 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.38138405 0.00190957 0.00196254 0.00000375 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.33283295 0.00076704 0.00090319 0.00000069 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.31604117 -0.00101164 -0.00099520 0.00000101 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.30866864 -0.00294806 -0.00305702 0.00000901 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.27912967 -0.00001372 0.00002757 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.25957381 0.00171660 0.00176084 0.00000302 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.24332576 0.00211274 0.00202783 0.00000428 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.20641426 0.00006945 0.00001186 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.18685840 0.00314915 0.00275608 0.00000868 VJTIM 2 Mu2.0011 In2.009 In1.011 0.19418773 -0.00004222 0.00003857 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 0.21835204 0.00036031 -0.00028569 -0.00000010 VJTIM 2 Mu2.0013 In2.009 In1.011 0.26751181 -0.00072443 0.00078019 -0.00000057 VJTIM 2 Mu2.0014 In2.009 In1.011 0.28369492 -0.00017869 0.00015085 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.48838941 -0.00087665 -0.00093029 0.00000082 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.46422510 -0.00082345 -0.00087325 0.00000072 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.41567400 -0.00063862 -0.00065483 0.00000042 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.39888222 0.00015753 0.00012574 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.39150969 -0.00043714 -0.00039919 0.00000017 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.36197072 0.00023036 0.00026376 0.00000006 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.34241486 0.00015958 0.00014845 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.32616681 -0.00087566 -0.00087131 0.00000076 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.28925531 -0.00029609 -0.00031493 0.00000009 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.26969945 -0.00044590 -0.00045181 0.00000020 VJTIM 2 Mu2.0011 In2.009 In1.012 0.11134668 -0.00006801 0.00004772 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 0.13551099 -0.00009137 0.00007335 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.012 0.18467076 0.00034679 -0.00032956 -0.00000011 VJTIM 2 Mu2.0014 In2.009 In1.012 0.20085387 0.00005454 -0.00002706 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 0.23776537 0.00001031 -0.00001071 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 0.25732123 -0.00003684 0.00004956 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 0.25738617 -0.00020264 0.00021305 -0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.49582648 -0.00061704 -0.00061258 0.00000038 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.47166217 -0.00049202 -0.00048701 0.00000024 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.42311107 0.00008096 0.00008291 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.40631929 0.00094942 0.00086711 0.00000082 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.39894676 0.00019961 0.00019058 0.00000004 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.36940779 0.00024513 0.00022420 0.00000005 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.34985193 0.00012636 0.00011172 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.33360388 0.00025728 0.00031632 0.00000008 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.29669238 0.00064873 0.00066119 0.00000043 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.27713652 0.00027125 0.00026094 0.00000007 VJTIM 2 Mu2.0011 In2.009 In1.013 0.10390961 -0.00011915 0.00006647 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 0.12807393 -0.00008798 0.00005190 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 0.17723369 0.00042395 -0.00038095 -0.00000016 VJTIM 2 Mu2.0014 In2.009 In1.013 0.19341680 0.00015626 -0.00013545 -0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.013 0.23032830 0.00000362 -0.00001699 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.013 0.24988416 0.00001725 -0.00002882 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 0.24994910 -0.00027662 0.00029396 -0.00000008 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.51756159 0.00081541 0.00082920 0.00000068 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.49339727 -0.00087767 -0.00089000 0.00000078 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.44484617 -0.00152124 -0.00162156 0.00000247 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.42805440 -0.00034959 -0.00034306 0.00000012 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.42068186 0.00077665 0.00083236 0.00000065 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.39114289 0.00001996 0.00003403 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.37158703 -0.00106082 -0.00115474 0.00000122 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.35533898 0.00051589 0.00051337 0.00000026 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.31842748 -0.00012914 -0.00012842 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.29887162 -0.00175982 -0.00191519 0.00000337 VJTIM 2 Mu2.0011 In2.009 In1.014 0.08217451 0.00018188 -0.00007067 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.014 0.10633882 -0.00006354 0.00002833 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 0.15549858 0.00031940 -0.00027146 -0.00000009 VJTIM 2 Mu2.0014 In2.009 In1.014 0.17168170 -0.00016109 0.00010530 -0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.014 0.20859320 -0.00001698 0.00002865 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.014 0.22814906 0.00030440 -0.00027381 -0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.014 0.22821400 -0.00022381 0.00024701 -0.00000006 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.53457265 -0.00021625 -0.00018694 0.00000004 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.51040833 0.00005033 0.00005937 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.46185724 0.00016121 0.00011359 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.44506546 0.00022508 0.00025214 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.43769292 0.00029348 0.00036652 0.00000011 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.40815396 0.00007233 0.00002082 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.38859809 -0.00020015 -0.00018648 0.00000004 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.37235005 -0.00038798 -0.00044596 0.00000017 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.33543854 -0.00006975 -0.00006405 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.31588268 -0.00101963 -0.00099554 0.00000102 VJTIM 2 Mu2.0011 In2.009 In1.015 0.06516344 -0.00003092 0.00000633 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 0.08932776 -0.00011287 0.00005044 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.015 0.13848752 -0.00017756 0.00014682 -0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.015 0.15467064 0.00011225 -0.00005815 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.015 0.19158214 0.00004913 -0.00004714 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.015 0.21113800 -0.00016332 0.00018220 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.015 0.21120293 0.00037964 -0.00040861 -0.00000016 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.56729899 -0.00074251 -0.00069348 0.00000051 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.54313467 0.00038800 0.00043630 0.00000017 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.49458357 0.00145577 0.00149394 0.00000217 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.47779180 0.00046257 0.00039776 0.00000018 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.47041926 -0.00064297 -0.00077758 0.00000050 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.44088029 -0.00005051 -0.00004585 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.42132443 0.00099724 0.00105811 0.00000106 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.40507638 -0.00104990 -0.00104654 0.00000110 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.36816488 -0.00009465 -0.00009027 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.34860902 0.00205502 0.00220866 0.00000454 VJTIM 2 Mu2.0011 In2.009 In1.016 0.03243711 -0.00011016 0.00001376 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.016 0.05660142 0.00012110 -0.00003805 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.016 0.10576118 -0.00021030 0.00012860 -0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.016 0.12194430 0.00009200 -0.00004627 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.016 0.15885580 -0.00001731 0.00001842 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.016 0.17841166 -0.00015779 0.00010203 -0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.016 0.17847660 0.00004066 -0.00002610 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.58573434 0.00130989 0.00126389 0.00000166 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.56157003 -0.00078169 -0.00080067 0.00000063 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.51301893 -0.00211425 -0.00222044 0.00000469 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.49622715 -0.00088684 -0.00077194 0.00000068 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.48885462 0.00140122 0.00154979 0.00000217 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.45931565 -0.00000817 -0.00002997 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.43975979 -0.00181554 -0.00190053 0.00000345 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.42351174 0.00178640 0.00176312 0.00000315 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.38660024 0.00010170 0.00012362 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.36704438 -0.00349739 -0.00379482 0.00001327 VJTIM 2 Mu2.0011 In2.009 In1.017 0.01400175 0.00027173 -0.00001893 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.017 0.03816607 -0.00014725 0.00002735 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 0.08732583 0.00020755 -0.00010150 -0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.017 0.10350894 -0.00017189 0.00007291 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.017 0.14042044 0.00000515 -0.00000544 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.017 0.15997631 0.00028036 -0.00017046 -0.00000005 VJTIM 2 Mu2.0017 In2.009 In1.017 0.16004124 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0.00000000 ATVX 1 Mu1.0007 Se1.025 0.13490398 -0.00034852 0.00032474 -0.00000011 ATVX 1 Mu1.0008 Se1.025 0.21410353 -0.00026536 0.00041783 -0.00000011 ATVX 1 Mu1.0001 Se1.026 -0.01494165 0.00027510 0.00002651 0.00000001 ATVX 1 Mu1.0002 Se1.026 0.00486595 -0.00023902 0.00000682 0.00000000 ATVX 1 Mu1.0003 Se1.026 0.02903026 0.00013427 -0.00002412 0.00000000 ATVX 1 Mu1.0004 Se1.026 0.05780784 0.00008615 -0.00003043 0.00000000 ATVX 1 Mu1.0005 Se1.026 0.09437314 0.00042498 -0.00022807 -0.00000010 ATVX 1 Mu1.0006 Se1.026 0.13128464 0.00001468 -0.00003682 0.00000000 ATVX 1 Mu1.0007 Se1.026 0.15084050 -0.00041987 0.00041756 -0.00000018 ATVX 1 Mu1.0008 Se1.026 0.23004005 -0.00028926 0.00062669 -0.00000018 ATVX 1 Mu1.0001 Se1.027 -0.00241619 0.00023919 0.00000351 0.00000000 ATVX 1 Mu1.0002 Se1.027 0.01739141 -0.00010618 0.00001137 0.00000000 ATVX 1 Mu1.0003 Se1.027 0.04155572 0.00009109 -0.00002151 0.00000000 ATVX 1 Mu1.0004 Se1.027 0.07033330 -0.00009867 0.00004482 0.00000000 ATVX 1 Mu1.0005 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In1.016 Se2.027 0.24750091 0.00037696 -0.00043148 -0.00000016 AIVX 2 Mu2.0002 In1.016 Se2.027 0.26725440 0.00002461 -0.00000169 0.00000000 AIVX 2 Mu2.0003 In1.016 Se2.027 0.29141871 -0.00022550 0.00028433 -0.00000006 AIVX 2 Mu2.0001 In1.017 Se2.027 0.22906555 -0.00012890 0.00015272 -0.00000002 AIVX 2 Mu2.0002 In1.017 Se2.027 0.24881904 -0.00011023 0.00010801 -0.00000001 AIVX 2 Mu2.0003 In1.017 Se2.027 0.27298335 0.00022903 -0.00026085 -0.00000006 AIVX 2 Mu2.0001 In1.016 Se2.028 0.28697159 -0.00097861 0.00114420 -0.00000112 AIVX 2 Mu2.0001 In1.017 Se2.028 0.26853623 -0.00000768 0.00001240 0.00000000 AIVX 2 Mu2.0002 In1.017 Se2.028 0.28828972 0.00006800 -0.00010543 -0.00000001 AIVX 2 Mu2.0001 In1.017 Se2.029 0.29974755 0.00001139 -0.00001486 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In1.017 In1.017 0.28191590 -0.00030042 0.00039753 -0.00000012 VJAIP 1 Mu1.0001 Se1.025 In1.017 In1.017 0.29232673 0.00001845 -0.00003312 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.007 0.29419462 0.00001168 -0.00001481 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.008 0.28023634 0.00008683 -0.00012058 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.29064717 0.00000178 0.00000280 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.24640919 -0.00006346 0.00007528 0.00000000 VJAIP 1 Mu1.0002 Se1.024 In2.009 In2.009 0.27057350 -0.00006422 0.00008669 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.25682002 -0.00005081 0.00008489 0.00000000 VJAIP 1 Mu1.0002 Se1.025 In2.009 In2.009 0.28098434 -0.00034438 0.00049111 -0.00000017 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.27275655 0.00008609 -0.00012240 -0.00000001 VJAIP 1 Mu1.0002 Se1.026 In2.009 In2.009 0.29692086 0.00024422 -0.00034909 -0.00000009 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.28528200 -0.00010937 0.00013279 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.29238111 -0.00030914 0.00040421 -0.00000012 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.27394575 0.00073745 -0.00091934 -0.00000068 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.29811006 -0.00025566 0.00032130 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.29094611 0.00044243 -0.00058835 -0.00000026 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.28297596 -0.00188073 0.00240674 -0.00000453 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.007 0.29419462 -0.00000121 -0.00000228 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.009 In2.008 0.28023634 -0.00000060 0.00000168 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.009 In2.008 0.29064717 0.00005773 -0.00008057 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.29238111 -0.00048294 0.00063635 -0.00000031 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.27394575 0.00106742 -0.00133358 -0.00000142 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.017 0.29811006 -0.00037362 0.00048692 -0.00000018 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.29094611 -0.00044986 0.00058433 -0.00000026 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9966 1.9964 1.9916 1.9914 1.9905 1.9893 1.9881 1.9875 1.9872 1.9863 1 FE1 1s 0.4119 -0.0678 -0.0127 0.0021 -0.0296 -0.0580 0.0251 0.0713 0.0031 -0.0341 2 FE1 1s 0.7218 -0.1184 -0.0250 0.0048 -0.0512 -0.1066 0.0452 0.1368 0.0071 -0.0589 3 FE1 1s 0.4882 -0.0831 -0.0123 -0.0005 -0.0587 -0.0971 0.0479 0.1103 -0.0004 -0.0809 4 FE1 1s 0.0374 0.0086 -0.0107 0.0020 -0.0223 0.0936 -0.0489 0.0311 -0.0006 -0.0116 5 FE1 1s -0.0095 -0.0474 0.1399 -0.0089 0.1144 -0.1082 0.0847 -0.3167 -0.0256 -0.0377 6 FE1 1s -0.0016 0.0088 -0.0142 0.0102 -0.0143 0.0169 -0.0156 0.0541 0.0133 0.0098 7 FE1 2px 0.0004 -0.0001 -0.0009 0.0050 0.0594 0.0232 0.0451 0.0367 -0.0670 0.0054 8 FE1 2px 0.0031 -0.0008 -0.0062 0.0329 0.3922 0.1522 0.2972 0.2438 -0.4434 0.0342 9 FE1 2px -0.0016 0.0002 -0.0032 0.0172 0.2107 0.0826 0.1690 0.1407 -0.2389 0.0108 10 FE1 2px 0.0022 0.0000 0.0041 0.0106 0.0119 0.0159 0.0159 -0.0015 0.0136 0.0059 11 FE1 2px 0.0149 -0.0032 -0.0073 -0.0110 0.0515 0.0267 -0.0241 -0.0885 0.0000 0.0855 12 FE1 2pz 0.0004 -0.0007 -0.0075 0.0059 0.0755 -0.0195 -0.0434 0.0157 0.0355 -0.0480 13 FE1 2pz 0.0024 -0.0042 -0.0492 0.0390 0.4977 -0.1282 -0.2864 0.1056 0.2337 -0.3206 14 FE1 2pz -0.0026 -0.0012 -0.0298 0.0222 0.2612 -0.0795 -0.1516 0.0858 0.1297 -0.1922 15 FE1 2pz 0.0201 -0.0200 0.0273 -0.0113 0.1181 -0.0170 -0.0058 -0.2520 -0.0141 0.1270 16 FE1 2pz 0.0199 -0.0021 -0.0109 -0.0060 0.0413 0.0361 -0.0300 -0.0818 -0.0043 0.0819 17 FE1 3d0 0.0019 0.0009 0.0033 -0.0014 0.0005 0.0038 0.0016 -0.0033 -0.0033 0.0013 18 FE1 3d0 0.0016 0.0020 0.0021 0.0002 0.0003 0.0087 -0.0048 0.0058 0.0023 0.0064 19 FE1 3d0 -0.0061 0.0301 -0.0654 0.0214 -0.0700 0.0573 -0.0496 0.2121 0.0313 -0.0001 20 FE1 3d1+ 0.0014 -0.0003 -0.0011 -0.0025 0.0015 -0.0002 -0.0154 -0.0183 -0.0109 0.0185 21 FE1 3d1+ 0.0052 -0.0010 -0.0018 -0.0020 0.0081 0.0020 -0.0143 -0.0210 -0.0085 0.0223 22 FE1 3d1+ 0.0115 -0.0017 -0.0051 -0.0154 0.0431 0.0185 -0.0196 -0.0803 -0.0041 0.0657 23 FE1 3d2+ -0.0011 0.0002 -0.0001 -0.0004 -0.0061 -0.0006 0.0087 0.0100 0.0090 -0.0111 24 FE1 3d2+ -0.0042 0.0004 0.0009 0.0003 -0.0100 -0.0027 0.0082 0.0159 0.0049 -0.0174 25 FE1 3d2+ -0.0050 0.0018 -0.0115 -0.0244 -0.0151 -0.0070 0.0110 0.0267 -0.0144 -0.0288 26 FE1 4f0 -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0006 0.0005 -0.0002 -0.0007 0.0001 27 FE1 4f1+ -0.0002 0.0001 0.0003 0.0000 -0.0021 0.0006 0.0016 -0.0002 -0.0006 0.0010 28 FE1 4f2+ 0.0001 0.0000 0.0000 -0.0003 -0.0027 -0.0010 -0.0018 -0.0013 0.0015 0.0002 29 FE1 4f3+ 0.0000 0.0000 0.0002 -0.0001 -0.0017 0.0007 0.0006 -0.0003 -0.0007 0.0002 30 FE2 1s 0.0638 0.4106 0.0256 -0.0157 0.0179 -0.0832 0.0452 -0.0615 -0.0193 -0.0287 31 FE2 1s 0.1124 0.7238 0.0449 -0.0263 0.0343 -0.1550 0.0841 -0.1170 -0.0357 -0.0496 32 FE2 1s 0.0726 0.4761 0.0464 -0.0312 0.0229 -0.1305 0.0755 -0.0990 -0.0369 -0.0681 33 FE2 1s 0.0096 0.0253 0.0415 -0.0134 0.0207 0.0402 -0.0050 -0.0798 -0.0144 -0.0187 34 FE2 1s 0.0021 0.0441 -0.1581 0.0176 -0.1097 0.1198 -0.0975 0.3365 0.0391 0.0714 35 FE2 1s 0.0062 -0.0044 0.0065 -0.0056 0.0221 -0.0018 0.0010 -0.0561 -0.0070 0.0192 36 FE2 2px 0.0001 0.0001 0.0472 0.0880 -0.0059 -0.0116 -0.0160 -0.0001 -0.0184 0.0052 37 FE2 2px 0.0005 0.0009 0.3122 0.5820 -0.0391 -0.0775 -0.1068 -0.0010 -0.1232 0.0352 38 FE2 2px -0.0001 -0.0003 0.1634 0.3061 -0.0214 -0.0397 -0.0529 0.0004 -0.0635 0.0183 39 FE2 2px 0.0026 -0.0028 0.0271 0.0292 0.0092 0.0040 0.0079 -0.0311 0.0114 -0.0036 40 FE2 2px -0.0022 0.0015 0.0326 0.0660 -0.0128 -0.0044 0.0018 0.0252 0.0227 -0.0245 41 FE2 2pz 0.0005 -0.0017 0.0871 -0.0471 0.0092 -0.0006 -0.0148 0.0324 0.0137 0.0266 42 FE2 2pz 0.0030 -0.0110 0.5758 -0.3111 0.0607 -0.0036 -0.0990 0.2174 0.0915 0.1792 43 FE2 2pz 0.0026 0.0009 0.2998 -0.1620 0.0261 0.0180 -0.0677 0.1434 0.0564 0.1089 44 FE2 2pz 0.0043 -0.0346 0.0932 -0.0492 0.0631 -0.0752 0.0796 -0.2499 -0.0595 -0.0668 45 FE2 2pz 0.0014 -0.0219 0.0276 -0.0262 0.0179 -0.0518 0.0445 -0.0976 -0.0344 -0.0479 46 FE2 3d0 0.0089 -0.0017 -0.0033 -0.0003 -0.0344 0.0417 0.0120 -0.0089 -0.0299 -0.0086 47 FE2 3d0 0.0044 0.0003 0.0011 -0.0009 -0.0099 0.0172 0.0051 -0.0154 -0.0135 0.0013 48 FE2 3d0 0.0088 -0.0311 0.0541 -0.0121 0.0681 -0.0398 0.0332 -0.1941 -0.0244 0.0119 49 FE2 3d1+ -0.0005 -0.0002 -0.0081 -0.0148 0.0029 0.0076 0.0172 0.0035 0.0069 0.0014 50 FE2 3d1+ 0.0003 0.0001 -0.0091 -0.0165 0.0031 0.0061 0.0097 -0.0033 0.0017 0.0040 51 FE2 3d1+ 0.0043 -0.0028 -0.0188 -0.0535 0.0209 0.0038 -0.0043 -0.0505 -0.0245 0.0255 52 FE2 3d2+ 0.0011 -0.0013 0.0008 0.0028 -0.0021 0.0000 -0.0073 -0.0156 -0.0055 -0.0028 53 FE2 3d2+ 0.0007 -0.0010 -0.0038 -0.0104 0.0016 0.0010 -0.0002 -0.0125 -0.0049 0.0009 54 FE2 3d2+ -0.0049 0.0033 -0.0119 -0.0107 -0.0201 -0.0018 0.0028 0.0419 -0.0056 -0.0210 55 FE2 4f0 0.0001 -0.0001 0.0064 -0.0033 0.0004 0.0000 -0.0010 0.0024 0.0007 0.0023 56 FE2 4f1+ 0.0000 0.0000 -0.0019 -0.0031 0.0003 0.0008 0.0009 0.0003 0.0012 -0.0001 57 FE2 4f2+ 0.0000 0.0000 -0.0049 -0.0088 0.0006 0.0018 0.0017 0.0004 0.0025 -0.0003 58 FE2 4f3+ 0.0000 0.0002 -0.0073 0.0033 -0.0007 0.0003 0.0013 -0.0027 -0.0010 -0.0025 59 H1 1s -0.0003 0.0004 0.0054 0.0065 0.0042 0.0662 0.0385 -0.0154 0.0600 -0.0420 60 H1 1s 0.0051 0.0007 -0.0028 0.0231 0.0205 0.0245 -0.0153 -0.0221 0.0255 0.0452 61 H23 1s -0.0017 -0.0013 -0.0050 0.0020 -0.0012 0.0500 -0.0893 -0.0193 -0.0762 -0.0597 62 H23 1s -0.0009 0.0044 -0.0253 -0.0042 0.0024 0.0106 -0.0083 0.0247 0.0115 0.0401 63 O1 1s -0.0184 -0.0140 -0.0776 -0.0438 -0.0098 -0.2918 -0.1694 0.0538 -0.1945 0.1620 64 O1 1s 0.0252 0.0150 0.0952 0.0665 0.0228 0.3540 0.1957 -0.0798 0.2372 -0.1715 65 O1 2px -0.0098 -0.0067 -0.0249 -0.0049 0.0062 0.0002 0.0027 -0.0086 0.0382 -0.0129 66 O1 2px -0.0118 -0.0077 -0.0201 -0.0155 -0.0035 -0.0239 0.0036 0.0011 0.0144 -0.0283 67 O1 2px -0.0060 -0.0008 -0.0035 -0.0317 -0.0240 -0.0066 0.0216 0.0222 -0.0086 -0.0607 68 O1 2pz 0.0100 -0.0123 -0.0220 -0.0231 0.0120 0.0197 0.0270 -0.0183 -0.0221 0.0100 69 O1 2pz 0.0095 -0.0094 -0.0173 -0.0240 0.0166 0.0184 0.0210 -0.0279 -0.0216 0.0165 70 O1 2pz -0.0168 0.0385 -0.0682 0.0571 -0.1185 0.0535 -0.0405 0.3174 0.0465 -0.0415 71 O1 3d0 0.0002 0.0001 -0.0005 0.0004 0.0005 -0.0034 -0.0022 0.0008 -0.0031 0.0028 72 O1 3d1+ -0.0007 0.0007 0.0008 0.0014 -0.0014 -0.0007 -0.0014 0.0036 0.0018 -0.0015 73 O1 3d2+ 0.0007 0.0005 0.0030 0.0014 0.0002 0.0113 0.0066 -0.0023 0.0076 -0.0059 74 O23 1s -0.0292 -0.0236 -0.0478 0.0899 0.0900 -0.2669 0.3724 0.0871 0.3341 0.2781 75 O23 1s 0.0265 0.0234 0.0422 -0.1122 -0.1137 0.2873 -0.4162 -0.0831 -0.3858 -0.3251 76 O23 2px 0.0114 0.0089 0.0245 -0.0168 -0.0144 0.0121 0.0197 -0.0053 0.0173 0.0140 77 O23 2px 0.0088 0.0088 0.0103 -0.0171 -0.0151 0.0168 0.0013 0.0042 0.0045 0.0171 78 O23 2px -0.0145 0.0062 -0.0397 -0.0550 -0.0370 -0.0238 0.0265 0.0829 -0.0067 -0.0319 79 O23 2py 0.0187 0.0144 0.0308 -0.0474 -0.0430 0.0127 0.0293 0.0043 0.0173 0.0099 80 O23 2py 0.0169 0.0140 0.0162 -0.0391 -0.0332 0.0275 -0.0025 -0.0014 0.0038 0.0214 81 O23 2py 0.0018 -0.0007 -0.0063 0.0132 0.0233 -0.0028 0.0073 -0.0163 0.0345 0.0703 82 O23 2pz 0.0205 -0.0293 -0.0034 0.0480 -0.0587 -0.0008 -0.0215 -0.0577 -0.0263 -0.0398 83 O23 2pz 0.0126 -0.0198 0.0040 0.0394 -0.0484 -0.0060 -0.0109 -0.0369 -0.0156 -0.0383 84 O23 2pz -0.0128 0.0750 -0.1832 0.0112 -0.1530 0.1423 -0.1185 0.4736 0.0584 0.0487 85 O23 3d2- 0.0010 0.0007 0.0021 -0.0021 -0.0031 0.0095 -0.0124 -0.0029 -0.0119 -0.0091 86 O23 3d1- 0.0005 -0.0012 0.0008 0.0018 -0.0015 -0.0012 0.0009 -0.0041 -0.0005 -0.0007 87 O23 3d0 0.0003 0.0005 -0.0010 -0.0004 0.0005 -0.0021 0.0033 0.0012 0.0047 0.0040 88 O23 3d1+ 0.0004 -0.0008 -0.0002 -0.0002 0.0000 -0.0004 0.0009 -0.0033 -0.0010 0.0004 89 O23 3d2+ -0.0005 -0.0004 -0.0005 0.0029 0.0027 -0.0054 0.0091 0.0022 0.0077 0.0063 90 N12 1s 0.0166 -0.0024 0.0001 0.0027 0.0491 0.0289 -0.0257 -0.0839 0.0048 0.0783 91 N12 2px -0.0365 0.0057 -0.0017 -0.0065 -0.1173 -0.0677 0.0609 0.2077 -0.0119 -0.1903 92 N12 2px -0.0418 0.0103 -0.0085 0.0009 -0.1426 -0.0701 0.0556 0.2590 -0.0091 -0.2100 93 N12 2py -0.0637 0.0100 -0.0028 -0.0112 -0.2056 -0.1189 0.1051 0.3626 -0.0212 -0.3331 94 N12 2py -0.0580 0.0162 -0.0190 -0.0114 -0.1965 -0.0909 0.0823 0.3625 -0.0167 -0.2937 95 N12 2pz -0.0517 0.0082 -0.0023 -0.0091 -0.1661 -0.0966 0.0848 0.2937 -0.0170 -0.2693 96 N12 2pz -0.0614 0.0073 0.0040 -0.0093 -0.1954 -0.1158 0.1068 0.3350 -0.0214 -0.3217 97 N3 1s 0.0011 -0.0001 -0.0001 0.0003 0.0007 0.0010 -0.0013 -0.0019 0.0011 0.0016 98 N3 2px 0.0018 -0.0004 0.0000 0.0002 0.0046 0.0033 -0.0036 -0.0095 0.0010 0.0075 99 N3 2px -0.0071 -0.0029 0.0078 -0.0048 -0.0144 -0.0208 0.0181 0.0130 -0.0079 -0.0376 100 N3 2pz -0.0013 0.0004 0.0002 0.0001 -0.0014 -0.0021 0.0023 0.0051 -0.0001 -0.0027 101 N3 2pz -0.0044 -0.0006 0.0019 -0.0051 -0.0027 -0.0077 0.0098 0.0029 -0.0048 -0.0101 102 N45 1s 0.0031 0.0175 -0.0204 0.0379 -0.0110 0.0441 -0.0373 0.0669 0.0300 0.0436 103 N45 2px -0.0067 -0.0385 0.0489 -0.0897 0.0270 -0.1062 0.0897 -0.1656 -0.0742 -0.1060 104 N45 2px -0.0036 -0.0401 0.0275 -0.1266 0.0403 -0.0972 0.0777 -0.1855 -0.0870 -0.0744 105 N45 2py -0.0114 -0.0661 0.0811 -0.1585 0.0468 -0.1816 0.1538 -0.2835 -0.1287 -0.1804 106 N45 2py -0.0088 -0.0608 0.0731 -0.1378 0.0461 -0.1552 0.1314 -0.2577 -0.1121 -0.1492 107 N45 2pz 0.0092 0.0544 -0.0651 0.1310 -0.0378 0.1482 -0.1260 0.2326 0.1066 0.1471 108 N45 2pz 0.0121 0.0644 -0.0918 0.1576 -0.0477 0.1836 -0.1578 0.2917 0.1302 0.1919 109 N6 1s 0.0016 0.0083 -0.0265 -0.0124 -0.0028 0.0226 -0.0183 0.0276 0.0040 0.0286 110 N6 2px 0.0069 0.0361 -0.1261 -0.0614 -0.0151 0.1068 -0.0885 0.1362 0.0165 0.1367 111 N6 2px 0.0045 0.0343 -0.1297 -0.0821 -0.0190 0.0939 -0.0791 0.1335 0.0037 0.1201 112 N6 2pz 0.0048 0.0256 -0.0900 -0.0460 -0.0103 0.0751 -0.0628 0.0958 0.0107 0.0967 113 N6 2pz 0.0072 0.0293 -0.1058 -0.0488 -0.0088 0.0913 -0.0776 0.1073 0.0140 0.1218 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9861 1.9814 1.9782 1.9778 1.9769 1.9705 1.9694 0.9981 0.9981 0.9981 1 FE1 1s 0.0051 0.0330 -0.0181 0.0054 -0.0328 -0.0278 0.0125 0.0377 0.0024 0.0044 2 FE1 1s 0.0100 0.0648 -0.0348 0.0123 -0.0662 -0.0561 0.0244 0.0804 0.0045 0.0105 3 FE1 1s 0.0072 0.0528 -0.0344 0.0000 -0.0490 -0.0487 0.0271 0.0860 0.0080 0.0116 4 FE1 1s 0.0260 -0.0801 0.0688 0.0518 0.0643 0.1039 -0.0983 -0.2539 0.0064 -0.1255 5 FE1 1s -0.1844 0.1978 -0.0560 -0.0228 0.0429 -0.0774 0.2010 -0.2561 -0.0814 -0.0397 6 FE1 1s -0.0054 0.0017 0.0137 0.0103 0.0084 0.0047 -0.0061 -0.0655 -0.0031 -0.0432 7 FE1 2px -0.0067 -0.0029 0.0100 -0.0011 0.0046 -0.0127 0.0064 -0.0061 -0.0018 0.0014 8 FE1 2px -0.0442 -0.0203 0.0681 -0.0074 0.0314 -0.0877 0.0443 -0.0441 -0.0129 0.0101 9 FE1 2px -0.0174 -0.0101 0.0335 -0.0037 0.0175 -0.0406 0.0181 -0.0309 -0.0046 0.0084 10 FE1 2px -0.0376 0.0082 -0.0308 -0.0060 -0.0193 0.0578 -0.0697 0.1058 0.0128 -0.0157 11 FE1 2px 0.0392 0.0022 -0.0107 -0.0047 -0.0153 0.0029 0.0123 0.3348 0.0259 0.0201 12 FE1 2pz 0.0064 -0.0146 0.0010 -0.0056 0.0102 0.0086 -0.0018 -0.0008 -0.0001 -0.0015 13 FE1 2pz 0.0422 -0.0992 0.0072 -0.0383 0.0696 0.0592 -0.0126 -0.0063 -0.0007 -0.0107 14 FE1 2pz 0.0250 -0.0527 0.0097 -0.0160 0.0374 0.0332 -0.0124 -0.0116 0.0021 -0.0195 15 FE1 2pz -0.0246 0.0431 -0.0615 -0.0499 -0.0406 -0.0778 0.0816 0.1465 0.0002 0.1402 16 FE1 2pz 0.0291 -0.0382 -0.0105 -0.0103 -0.0199 0.0001 -0.0182 -0.0466 0.0036 0.0567 17 FE1 3d0 -0.0004 -0.0112 -0.0222 -0.0205 0.0006 -0.0023 0.0236 0.0564 0.0719 -0.8033 18 FE1 3d0 -0.0014 -0.0065 -0.0083 -0.0082 0.0048 0.0038 0.0110 0.0202 0.0254 -0.2788 19 FE1 3d0 0.0458 -0.0590 0.0445 0.0413 -0.0103 0.0309 -0.0639 -0.0077 0.0125 -0.0357 20 FE1 3d1+ -0.0046 -0.0063 0.0199 -0.0107 0.0115 -0.0560 0.0173 -0.1079 -0.1687 -0.0547 21 FE1 3d1+ -0.0025 -0.0031 0.0117 -0.0052 0.0032 -0.0342 0.0168 -0.0141 -0.0563 -0.0267 22 FE1 3d1+ 0.0629 0.0072 0.0005 -0.0055 0.0005 -0.0278 0.0487 0.0633 0.0221 -0.0552 23 FE1 3d2+ 0.0058 0.0048 -0.0115 -0.0011 -0.0106 0.0323 -0.0297 0.1857 -0.0030 0.0709 24 FE1 3d2+ 0.0003 -0.0013 -0.0033 -0.0024 -0.0030 0.0188 -0.0242 0.0380 -0.0088 0.0264 25 FE1 3d2+ 0.0925 0.0021 0.0065 0.0034 -0.0065 0.0225 -0.0014 -0.0354 0.0163 -0.0005 26 FE1 4f0 -0.0001 0.0002 0.0013 0.0006 0.0006 0.0003 -0.0008 0.0009 -0.0002 0.0003 27 FE1 4f1+ -0.0001 0.0005 -0.0002 0.0009 -0.0004 0.0010 0.0008 0.0000 -0.0001 0.0021 28 FE1 4f2+ 0.0000 0.0000 0.0001 0.0001 0.0004 -0.0010 0.0005 0.0000 0.0017 0.0004 29 FE1 4f3+ -0.0001 -0.0003 0.0008 0.0005 0.0004 0.0003 -0.0006 0.0002 0.0001 -0.0002 30 FE2 1s -0.0028 -0.0067 0.0208 0.0395 -0.0209 -0.0099 -0.0271 0.0180 0.0016 0.0046 31 FE2 1s -0.0057 -0.0135 0.0413 0.0796 -0.0431 -0.0208 -0.0545 0.0386 0.0031 0.0124 32 FE2 1s -0.0023 -0.0070 0.0344 0.0584 -0.0236 -0.0125 -0.0509 0.0413 0.0049 -0.0012 33 FE2 1s -0.0250 0.0333 -0.1123 -0.0964 -0.0074 -0.0197 0.1462 -0.2165 -0.0125 -0.0190 34 FE2 1s 0.1894 -0.1984 0.0735 0.0433 -0.0772 0.0633 -0.2165 -0.2533 0.0400 -0.0535 35 FE2 1s 0.0044 0.0024 -0.0122 -0.0123 -0.0043 -0.0054 0.0091 -0.0910 -0.0038 0.0077 36 FE2 2px 0.0389 0.0013 -0.0036 -0.0060 0.0015 -0.0042 -0.0127 -0.0018 -0.0012 -0.0008 37 FE2 2px 0.2624 0.0093 -0.0242 -0.0415 0.0100 -0.0291 -0.0884 -0.0132 -0.0083 -0.0057 38 FE2 2px 0.1634 0.0018 -0.0100 -0.0166 0.0073 -0.0147 -0.0352 -0.0054 0.0005 -0.0007 39 FE2 2px -0.0546 0.0007 -0.0069 0.0251 0.0180 -0.0091 0.0876 0.0224 -0.0046 -0.0008 40 FE2 2px -0.2396 -0.0024 -0.0215 0.0033 0.0072 0.0042 -0.0210 0.0546 -0.0179 0.0273 41 FE2 2pz 0.0002 -0.0021 0.0071 0.0141 -0.0091 -0.0043 -0.0063 0.0028 0.0002 0.0019 42 FE2 2pz 0.0016 -0.0138 0.0491 0.0967 -0.0623 -0.0294 -0.0439 0.0204 0.0014 0.0133 43 FE2 2pz 0.0006 -0.0133 0.0292 0.0516 -0.0310 -0.0125 -0.0255 0.0212 0.0031 0.0041 44 FE2 2pz -0.0057 0.0010 -0.0945 -0.0843 -0.0408 -0.0236 0.1040 -0.1404 -0.0185 0.0255 45 FE2 2pz 0.0274 -0.0120 -0.0156 -0.0177 -0.0169 0.0012 -0.0122 -0.1525 0.0017 -0.0116 46 FE2 3d0 0.0051 -0.7046 -0.3712 -0.0129 -0.2540 -0.1052 0.0594 0.0035 -0.0089 0.0621 47 FE2 3d0 0.0020 -0.2553 -0.1417 -0.0125 -0.0943 -0.0385 0.0284 -0.0020 -0.0028 0.0306 48 FE2 3d0 -0.0686 -0.0066 -0.0461 -0.0156 -0.0365 -0.0269 0.0398 -0.0342 -0.0318 0.0241 49 FE2 3d1+ 0.0858 0.0177 -0.2341 0.3243 0.2852 -0.0489 0.1013 0.0273 -0.0784 0.0016 50 FE2 3d1+ 0.0868 0.0038 -0.0738 0.1246 0.1018 -0.0132 0.0652 0.0174 -0.0205 0.0032 51 FE2 3d1+ 0.1961 0.0015 -0.0005 0.0128 0.0068 -0.0113 0.0619 0.0622 0.0180 -0.0064 52 FE2 3d2+ 0.0039 -0.0501 0.3448 -0.4008 -0.4074 0.1109 0.0105 0.0175 0.1086 0.0172 53 FE2 3d2+ 0.0454 -0.0212 0.1283 -0.1407 -0.1474 0.0403 0.0236 0.0141 0.0343 0.0055 54 FE2 3d2+ 0.0643 -0.0064 0.0275 0.0047 -0.0137 0.0169 0.0182 -0.0343 0.0091 0.0329 55 FE2 4f0 0.0010 -0.0026 0.0002 0.0017 -0.0008 -0.0001 -0.0008 -0.0004 0.0001 -0.0008 56 FE2 4f1+ -0.0018 0.0010 -0.0001 0.0011 0.0003 0.0016 0.0007 0.0001 0.0001 0.0000 57 FE2 4f2+ -0.0043 -0.0004 0.0018 -0.0002 -0.0014 0.0012 0.0022 0.0000 -0.0010 -0.0001 58 FE2 4f3+ -0.0002 0.0008 -0.0017 -0.0011 0.0011 -0.0001 0.0012 0.0002 -0.0001 0.0002 59 H1 1s 0.0263 0.0125 0.0204 0.0166 -0.0312 -0.2102 -0.0766 -0.0150 0.0149 -0.0108 60 H1 1s -0.0665 0.0058 -0.0010 0.0086 -0.0104 -0.0856 -0.0321 0.0630 0.0061 -0.0013 61 H23 1s -0.0215 0.0651 -0.0307 0.1771 -0.2227 0.0422 0.0282 -0.1183 -0.0218 -0.0496 62 H23 1s 0.0641 0.0040 0.0071 0.0153 -0.0305 0.0045 0.0073 -0.2319 -0.0144 -0.0194 63 O1 1s -0.0578 -0.0188 -0.0089 -0.0121 0.0208 -0.0450 -0.0234 -0.0126 0.0187 -0.0073 64 O1 1s 0.0066 0.0391 0.0196 0.0039 -0.0207 0.0812 0.0275 0.0620 -0.0364 0.0118 65 O1 2px 0.0209 0.0283 0.0476 0.0282 -0.0609 -0.4467 -0.1739 -0.0082 0.0354 -0.0134 66 O1 2px 0.0441 0.0064 0.0329 0.0232 -0.0508 -0.3696 -0.1447 -0.0357 0.0311 -0.0234 67 O1 2px 0.0964 -0.0132 0.0129 -0.0032 0.0001 -0.0594 -0.0181 -0.1591 -0.0015 -0.0266 68 O1 2pz 0.0309 -0.0467 -0.0230 0.0592 0.0098 0.2081 -0.5228 -0.0057 0.0032 -0.0402 69 O1 2pz 0.0481 -0.0315 -0.0188 0.0472 0.0087 0.1670 -0.4180 0.0011 0.0017 -0.0358 70 O1 2pz -0.0570 -0.0696 0.0442 0.0479 0.0074 0.0650 -0.1715 -0.0432 0.0011 -0.0095 71 O1 3d0 -0.0020 0.0002 0.0002 -0.0012 0.0005 0.0104 0.0030 0.0020 -0.0013 0.0010 72 O1 3d1+ -0.0022 0.0007 -0.0001 -0.0003 0.0003 0.0002 0.0004 -0.0012 -0.0004 -0.0004 73 O1 3d2+ 0.0023 0.0002 0.0010 0.0006 -0.0020 -0.0130 -0.0040 0.0000 0.0006 -0.0012 74 O23 1s 0.0463 -0.0460 0.0172 0.0236 -0.0326 0.0505 0.0236 -0.2157 -0.0317 -0.0512 75 O23 1s 0.0022 0.0748 -0.0063 -0.0263 0.0808 -0.0768 -0.0382 0.6505 0.0798 0.1908 76 O23 2px -0.0120 -0.0634 -0.0370 -0.1936 0.2916 -0.0531 -0.0224 -0.1894 0.8074 0.0579 77 O23 2px 0.0184 -0.0408 -0.0150 -0.1529 0.2290 -0.0489 -0.0204 -0.1698 0.5578 0.0522 78 O23 2px 0.2307 0.0100 0.0516 -0.0186 0.0332 -0.0122 0.0144 0.1935 0.0540 0.1332 79 O23 2py 0.0351 -0.1548 0.0774 -0.4247 0.4624 -0.1034 -0.0719 -0.0100 -0.4101 -0.0203 80 O23 2py 0.0403 -0.0990 0.0646 -0.3316 0.3776 -0.0926 -0.0570 -0.0353 -0.2834 0.0032 81 O23 2py -0.0220 0.0097 0.0124 -0.0410 0.0537 -0.0333 -0.0105 0.4326 -0.0079 0.1013 82 O23 2pz -0.0576 -0.3670 0.6476 0.4055 0.1930 0.0172 0.0681 0.0878 0.0539 -0.0579 83 O23 2pz -0.0676 -0.2671 0.4876 0.3001 0.1482 0.0127 0.0519 0.0870 0.0438 -0.0323 84 O23 2pz 0.2570 -0.1379 0.1242 0.0699 -0.0124 0.0628 -0.1389 0.0116 0.0687 -0.1474 85 O23 3d2- -0.0021 0.0031 -0.0059 0.0119 -0.0133 0.0039 0.0029 -0.0014 -0.0045 -0.0040 86 O23 3d1- -0.0031 -0.0007 -0.0019 0.0027 -0.0004 0.0002 -0.0007 -0.0031 -0.0014 0.0019 87 O23 3d0 0.0020 0.0003 0.0018 -0.0084 0.0138 -0.0032 -0.0025 -0.0028 0.0007 0.0026 88 O23 3d1+ 0.0002 -0.0008 0.0017 -0.0012 -0.0035 0.0010 -0.0007 0.0003 -0.0002 0.0014 89 O23 3d2+ 0.0009 -0.0013 0.0001 -0.0024 0.0106 0.0002 0.0004 0.0058 -0.0037 0.0030 90 N12 1s -0.0077 0.0040 -0.0058 -0.0028 -0.0036 -0.0087 0.0112 0.0276 -0.0021 0.0069 91 N12 2px 0.0213 -0.0120 0.0142 0.0070 0.0087 0.0239 -0.0310 -0.0261 0.0049 -0.0030 92 N12 2px 0.0037 -0.0275 0.0267 0.0116 0.0127 0.0176 -0.0344 -0.0811 -0.0074 0.0195 93 N12 2py 0.0364 -0.0217 0.0278 0.0131 0.0164 0.0370 -0.0453 -0.1029 0.0087 -0.0149 94 N12 2py 0.0642 -0.0360 0.0318 0.0172 0.0096 0.0448 -0.0566 -0.0967 0.0126 -0.0281 95 N12 2pz 0.0299 -0.0168 0.0209 0.0094 0.0121 0.0279 -0.0343 -0.0726 0.0067 -0.0206 96 N12 2pz 0.0187 -0.0180 0.0261 0.0102 0.0246 0.0445 -0.0572 -0.0972 0.0028 -0.0272 97 N3 1s -0.0003 -0.0011 0.0015 0.0006 0.0010 0.0012 -0.0011 -0.0252 -0.0047 0.0363 98 N3 2px -0.0003 -0.0016 0.0042 0.0016 0.0023 0.0020 -0.0015 -0.1049 -0.0113 0.0811 99 N3 2px 0.0005 0.0065 0.0053 -0.0010 0.0064 0.0004 0.0011 -0.1022 -0.0141 0.0573 100 N3 2pz -0.0009 0.0036 -0.0095 -0.0036 -0.0048 -0.0044 0.0039 0.2182 0.0294 -0.1714 101 N3 2pz 0.0133 0.0052 -0.0090 -0.0068 -0.0021 -0.0039 0.0083 0.1572 0.0312 -0.1595 102 N45 1s -0.0717 -0.0047 0.0029 0.0058 0.0016 0.0004 -0.0165 0.0109 -0.0044 0.0011 103 N45 2px 0.1764 0.0132 -0.0008 -0.0222 -0.0095 0.0006 0.0442 -0.0118 0.0129 0.0026 104 N45 2px 0.2997 0.0126 -0.0091 -0.0110 -0.0021 -0.0066 0.0443 0.0016 0.0157 -0.0043 105 N45 2py 0.3172 0.0248 -0.0160 -0.0222 -0.0008 -0.0009 0.0695 -0.0394 0.0185 -0.0010 106 N45 2py 0.2717 0.0141 -0.0076 -0.0249 -0.0148 -0.0009 0.0707 -0.0590 0.0122 0.0054 107 N45 2pz -0.2648 -0.0056 0.0125 0.0233 0.0127 0.0011 -0.0558 0.0197 -0.0168 -0.0033 108 N45 2pz -0.3126 -0.0548 0.0264 0.0418 -0.0147 0.0073 -0.1019 0.0308 -0.0283 -0.0026 109 N6 1s 0.0751 -0.0044 0.0117 0.0059 -0.0026 0.0022 0.0055 0.0101 0.0068 0.0017 110 N6 2px 0.3763 -0.0244 0.0558 0.0316 -0.0126 0.0098 0.0246 0.0324 0.0333 0.0061 111 N6 2px 0.4411 -0.0200 0.0659 0.0263 -0.0146 0.0121 0.0220 0.0248 0.0399 0.0045 112 N6 2pz 0.2742 -0.0102 0.0456 0.0176 -0.0103 0.0093 0.0170 0.0057 0.0234 -0.0001 113 N6 2pz 0.3064 -0.0283 0.0469 0.0319 -0.0145 0.0044 0.0134 0.0151 0.0243 -0.0034 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.9981 0.9981 0.9981 0.0219 0.0208 0.0177 0.0173 0.0152 0.0147 0.0129 1 FE1 1s 0.0004 -0.0008 0.0121 0.0526 -0.0851 -0.0384 0.0176 0.0181 -0.0579 -0.0044 2 FE1 1s 0.0013 -0.0102 0.0266 0.1434 -0.2332 -0.1116 0.0544 0.0548 -0.1661 -0.0060 3 FE1 1s 0.0013 0.0176 0.0251 0.0341 -0.0448 0.0074 -0.0121 -0.0069 -0.0187 -0.0300 4 FE1 1s -0.0306 0.1065 -0.0754 -0.3655 0.4780 0.1062 -0.0696 -0.0272 0.4255 0.1080 5 FE1 1s -0.0547 0.0487 -0.0731 0.9122 -0.4380 -0.1217 0.6522 0.1883 0.0343 -0.1802 6 FE1 1s -0.0219 0.1013 -0.0307 0.0246 -0.0274 -0.0197 0.0265 -0.0006 0.0506 -0.0149 7 FE1 2px 0.0001 -0.0027 -0.0051 0.0078 -0.0052 0.0082 -0.0029 -0.0120 0.0017 -0.0190 8 FE1 2px 0.0008 -0.0189 -0.0368 0.0628 -0.0416 0.0688 -0.0238 -0.0999 0.0141 -0.1631 9 FE1 2px 0.0038 -0.0305 0.0002 -0.0112 0.0049 -0.0139 0.0092 0.0383 0.0018 0.0605 10 FE1 2px 0.0216 0.0033 0.0669 -0.1802 0.1166 -0.1516 0.0359 0.1048 -0.0344 0.3584 11 FE1 2px 0.0128 0.0225 0.0554 -0.0086 0.0355 0.0309 -0.0241 -0.0203 -0.0683 0.0354 12 FE1 2pz -0.0022 0.0033 0.0023 -0.0027 0.0145 0.0130 0.0003 0.0032 -0.0094 -0.0018 13 FE1 2pz -0.0160 0.0234 0.0169 -0.0223 0.1185 0.1070 0.0021 0.0252 -0.0767 -0.0160 14 FE1 2pz -0.0088 0.0423 -0.0056 -0.0052 -0.0172 -0.0407 0.0043 -0.0188 0.0607 0.0157 15 FE1 2pz 0.0805 -0.2078 0.0058 0.1034 -0.1786 -0.0261 -0.0350 -0.0182 -0.0923 -0.0185 16 FE1 2pz 0.0383 -0.1579 0.0055 -0.1720 0.0739 0.0489 -0.1468 -0.0170 -0.0705 0.0290 17 FE1 3d0 0.0392 -0.2965 -0.0410 -0.0362 -0.0555 -0.1136 -0.0341 -0.0747 0.1493 -0.0056 18 FE1 3d0 0.0082 -0.0894 -0.0186 0.0232 0.0225 0.0576 0.0296 0.0523 -0.0834 0.0097 19 FE1 3d0 -0.0239 0.0093 0.0273 -0.1481 0.0844 0.0326 -0.1028 -0.0036 -0.0613 0.0254 20 FE1 3d1+ -0.6401 -0.0792 0.5613 -0.0021 -0.0043 -0.0001 -0.0058 0.0747 0.0544 0.0075 21 FE1 3d1+ -0.2188 0.0095 0.1752 -0.0009 0.0094 -0.0208 -0.0011 -0.0598 -0.0569 -0.0116 22 FE1 3d1+ -0.0307 0.2188 -0.0992 0.0942 -0.0568 0.0782 0.0076 -0.0537 0.0136 -0.1225 23 FE1 3d2+ -0.5503 -0.1270 -0.6396 0.0357 -0.0001 0.0027 -0.0222 0.0243 0.0154 -0.0794 24 FE1 3d2+ -0.1764 -0.0736 -0.2027 -0.0225 -0.0038 0.0084 0.0134 -0.0264 -0.0067 0.0663 25 FE1 3d2+ -0.0090 -0.0226 0.0353 -0.0285 0.0233 -0.0306 0.0122 0.0044 -0.0021 0.0855 26 FE1 4f0 -0.0010 0.0008 0.0013 -0.0016 -0.0028 -0.0046 -0.0020 -0.0040 0.0083 -0.0006 27 FE1 4f1+ -0.0003 0.0006 -0.0002 0.0026 0.0000 0.0006 -0.0019 0.0038 0.0024 -0.0045 28 FE1 4f2+ 0.0017 -0.0004 -0.0013 -0.0003 0.0014 0.0001 -0.0013 0.0013 0.0017 -0.0030 29 FE1 4f3+ 0.0013 0.0003 0.0019 -0.0013 -0.0009 -0.0004 -0.0026 -0.0023 0.0030 -0.0023 30 FE2 1s 0.0026 -0.0080 0.0057 -0.0679 -0.0423 -0.0511 -0.1000 -0.0325 0.0228 -0.0337 31 FE2 1s 0.0063 -0.0202 0.0124 -0.1895 -0.1134 -0.1391 -0.2931 -0.0930 0.0571 -0.1062 32 FE2 1s 0.0027 -0.0075 0.0123 -0.0335 -0.0338 -0.0387 0.0032 -0.0128 0.0403 0.0206 33 FE2 1s -0.0048 0.0828 -0.0825 0.4872 0.2207 0.3596 0.5255 0.2757 -0.2092 0.1419 34 FE2 1s -0.0100 0.1614 -0.0655 -0.9419 0.2701 0.0291 -0.7300 -0.2814 0.0197 0.0997 35 FE2 1s 0.0050 -0.0219 -0.0237 -0.0070 -0.0090 0.0026 0.0005 0.0050 -0.0024 0.0114 36 FE2 2px 0.0003 0.0010 -0.0006 -0.0109 -0.0020 -0.0030 0.0094 -0.0045 -0.0033 0.0187 37 FE2 2px 0.0025 0.0073 -0.0046 -0.0896 -0.0167 -0.0244 0.0788 -0.0368 -0.0277 0.1598 38 FE2 2px 0.0021 -0.0018 -0.0002 0.0156 0.0015 0.0132 -0.0272 0.0118 0.0156 -0.0694 39 FE2 2px -0.0135 0.0425 -0.0372 0.2141 0.0124 0.0462 -0.0871 0.1138 0.0428 -0.3950 40 FE2 2px 0.0129 -0.0686 0.0205 -0.0005 0.0204 0.0138 -0.0354 0.0231 -0.0033 0.0184 41 FE2 2pz 0.0004 -0.0010 0.0009 -0.0026 -0.0115 -0.0101 -0.0072 -0.0017 0.0031 -0.0037 42 FE2 2pz 0.0033 -0.0075 0.0061 -0.0229 -0.0949 -0.0843 -0.0610 -0.0149 0.0257 -0.0326 43 FE2 2pz 0.0020 -0.0056 0.0064 -0.0073 0.0191 0.0176 0.0039 0.0013 0.0041 0.0161 44 FE2 2pz 0.0112 0.0075 -0.0572 0.1178 0.1629 0.2408 0.0609 0.0588 -0.2437 0.0522 45 FE2 2pz -0.0037 0.0538 -0.0521 -0.1341 0.0304 -0.0012 -0.0836 -0.0435 0.0282 0.0386 46 FE2 3d0 0.0019 0.0093 0.0012 0.1314 -0.1906 -0.2741 0.2072 -0.1191 0.3315 0.0928 47 FE2 3d0 0.0029 -0.0054 0.0006 -0.1484 0.2159 0.3832 -0.2761 0.1929 -0.5464 -0.1690 48 FE2 3d0 0.0174 -0.0538 -0.0236 0.0671 -0.0076 0.0636 0.0084 0.0397 -0.1390 0.0298 49 FE2 3d1+ 0.0026 -0.0089 -0.0052 0.3344 0.1064 0.0576 -0.3821 -0.2251 0.0469 0.5336 50 FE2 3d1+ 0.0001 -0.0025 -0.0023 0.0587 0.0254 -0.0098 -0.0625 0.4652 0.2407 -0.1619 51 FE2 3d1+ -0.0076 0.0639 -0.0258 0.1014 -0.0011 0.0315 -0.0284 0.0481 0.0211 -0.1561 52 FE2 3d2+ -0.0051 -0.0115 0.0231 0.2054 0.0810 -0.0146 -0.2617 0.4474 0.3149 0.1350 53 FE2 3d2+ -0.0023 0.0007 0.0050 0.0895 0.0224 0.0579 -0.0728 -0.5633 -0.2537 0.3194 54 FE2 3d2+ 0.0033 -0.1096 0.0371 0.0442 0.0157 -0.0015 -0.0370 0.0077 -0.0159 -0.0061 55 FE2 4f0 -0.0001 0.0000 -0.0001 -0.0007 0.0057 0.0031 0.0001 0.0016 0.0013 -0.0005 56 FE2 4f1+ 0.0002 0.0000 0.0002 -0.0018 0.0007 -0.0020 0.0011 0.0038 0.0015 0.0076 57 FE2 4f2+ 0.0000 0.0001 -0.0001 -0.0002 -0.0003 0.0023 0.0008 -0.0012 0.0011 0.0047 58 FE2 4f3+ 0.0000 -0.0001 0.0000 -0.0005 -0.0025 -0.0011 -0.0017 0.0025 -0.0002 -0.0012 59 H1 1s 0.0107 0.0001 -0.0217 -0.0655 -0.2016 0.3267 -0.0407 0.1298 0.0462 0.1197 60 H1 1s 0.0072 0.0274 -0.0173 -0.0943 -0.3177 0.2945 -0.0511 0.0569 0.0692 0.0956 61 H23 1s -0.0247 0.0464 -0.0210 0.0120 -0.0227 -0.1235 -0.1839 0.1487 -0.4416 0.0583 62 H23 1s -0.0178 -0.0088 -0.0298 0.0300 -0.1088 -0.2264 -0.1412 0.0775 -0.2606 0.0037 63 O1 1s 0.0070 0.0171 -0.0431 0.0328 0.0850 0.3416 -0.0128 0.2262 0.1471 0.3011 64 O1 1s -0.0230 0.0191 0.0764 0.0301 0.0521 -0.1006 0.0027 -0.0620 0.0505 0.0933 65 O1 2px 0.0211 -0.0020 -0.0476 0.2257 0.7289 -0.3899 0.0496 0.0310 -0.0484 -0.0878 66 O1 2px 0.0258 -0.0074 -0.0691 -0.0389 -0.1053 0.1100 -0.0007 -0.0024 -0.0301 0.0019 67 O1 2px -0.0021 0.0051 -0.0478 -0.0152 -0.0057 0.0302 0.0412 -0.0095 -0.0236 -0.0360 68 O1 2pz 0.0013 -0.0032 0.0696 0.7190 -0.1506 0.2165 -0.0064 -0.0711 -0.0609 -0.3316 69 O1 2pz -0.0062 0.0116 0.0712 -0.3287 0.0821 -0.1357 0.0254 0.0563 0.0329 0.2441 70 O1 2pz -0.0099 -0.0402 0.0461 -0.4062 0.1264 -0.0691 -0.1738 0.0050 0.0525 0.0928 71 O1 3d0 -0.0014 0.0000 0.0015 0.0093 -0.0016 -0.0459 -0.0003 -0.0466 0.0096 0.0189 72 O1 3d1+ 0.0001 -0.0024 0.0013 0.0115 -0.0002 -0.0044 -0.0074 0.0109 0.0116 0.0327 73 O1 3d2+ 0.0007 0.0003 -0.0015 -0.0019 0.0041 0.0739 -0.0161 0.0413 0.0002 0.0414 74 O23 1s -0.0312 0.0625 -0.0203 -0.0186 0.1969 0.1233 0.1433 0.0116 -0.2281 0.0340 75 O23 1s 0.1159 -0.3177 0.1398 -0.0364 -0.0421 -0.0226 0.0020 -0.0196 0.1006 -0.0644 76 O23 2px -0.1727 0.0384 0.0230 0.0313 -0.2512 -0.2647 -0.2716 -0.1551 -0.3301 0.1726 77 O23 2px -0.1251 0.0177 -0.0050 -0.0025 -0.0134 0.0424 0.1019 -0.0486 0.1295 -0.0613 78 O23 2px 0.0439 -0.3344 0.1334 0.0143 -0.0182 -0.0496 0.0429 -0.0115 -0.0442 -0.0224 79 O23 2py 0.1027 0.0777 -0.0973 0.0900 -0.3740 -0.5866 -0.5057 0.4802 -0.3843 0.0195 80 O23 2py 0.0929 0.0528 -0.0957 -0.0072 0.0065 0.0991 0.1618 -0.1536 0.2386 -0.0866 81 O23 2py 0.0571 -0.1555 0.0834 -0.0086 -0.0194 -0.0367 0.0026 -0.1164 -0.0489 -0.0425 82 O23 2pz -0.0076 0.0147 -0.0402 0.1664 -0.1845 -0.1697 0.7464 0.3648 -0.3598 0.4903 83 O23 2pz 0.0090 -0.0266 -0.0318 -0.0438 0.0911 0.1158 -0.4229 -0.2623 0.2473 -0.3548 84 O23 2pz -0.0598 0.3789 -0.0310 -0.4851 0.1766 0.0392 -0.4070 -0.2347 0.1430 -0.0080 85 O23 3d2- 0.0009 -0.0008 0.0028 -0.0079 0.0480 0.0257 -0.0100 0.0549 -0.1061 -0.0149 86 O23 3d1- -0.0011 -0.0037 0.0020 -0.0017 0.0098 0.0053 -0.0280 0.0293 0.0135 -0.0203 87 O23 3d0 0.0017 0.0021 -0.0005 0.0021 -0.0307 -0.0267 0.0336 -0.0046 0.1010 -0.0093 88 O23 3d1+ 0.0027 -0.0014 0.0030 -0.0076 0.0079 0.0008 -0.0154 -0.0340 -0.0173 0.0504 89 O23 3d2+ 0.0053 -0.0002 0.0002 0.0098 -0.0156 -0.0291 -0.0033 0.0415 0.0940 -0.0245 90 N12 1s 0.0037 -0.0058 -0.0024 0.0289 -0.0216 0.0024 0.0078 0.0062 -0.0509 -0.0181 91 N12 2px -0.0135 -0.0158 0.0276 -0.0739 0.0610 -0.0077 -0.0166 -0.0090 0.0852 0.0574 92 N12 2px 0.0113 -0.1225 0.0637 -0.0561 0.0400 0.0004 -0.0310 -0.0088 -0.0029 -0.0081 93 N12 2py -0.0085 -0.0025 0.0341 -0.1062 0.0921 -0.0032 -0.0339 -0.0203 0.1723 0.0598 94 N12 2py -0.0240 -0.0145 0.0598 -0.1139 0.0816 -0.0132 -0.0390 -0.0061 0.0143 0.0606 95 N12 2pz -0.0129 -0.0139 0.0264 -0.0809 0.0707 0.0015 -0.0248 -0.0154 0.1282 0.0523 96 N12 2pz -0.0176 0.0392 0.0515 -0.0993 0.0763 -0.0441 -0.0125 -0.0039 0.1106 0.0446 97 N3 1s 0.0160 -0.1082 0.0123 0.0031 -0.0020 -0.0029 0.0063 0.0130 -0.0239 0.0113 98 N3 2px 0.0449 -0.2691 0.0147 0.0083 -0.0117 -0.0098 0.0139 0.0289 -0.0389 0.0226 99 N3 2px 0.0230 -0.1962 0.0413 0.0200 -0.0148 -0.0319 0.0319 0.0109 -0.0216 0.0227 100 N3 2pz -0.0732 0.5335 -0.0545 -0.0164 0.0221 0.0264 -0.0291 -0.0555 0.0853 -0.0475 101 N3 2pz -0.0708 0.5243 -0.1021 -0.0045 0.0019 0.0377 -0.0155 -0.0645 0.1032 -0.0508 102 N45 1s 0.0025 -0.0071 0.0036 -0.0220 0.0021 -0.0112 -0.0482 -0.0147 0.0094 0.0205 103 N45 2px -0.0037 0.0049 -0.0038 0.0610 0.0006 0.0309 0.0993 -0.0058 -0.0384 -0.0342 104 N45 2px -0.0040 0.0270 -0.0163 0.0207 -0.0164 0.0081 0.0734 0.0202 -0.0148 -0.0289 105 N45 2py -0.0085 0.0181 -0.0112 0.0801 -0.0023 0.0381 0.1866 0.0793 -0.0228 -0.0804 106 N45 2py -0.0061 -0.0180 -0.0063 0.0863 -0.0066 0.0218 0.0780 0.0282 -0.0320 -0.0318 107 N45 2pz 0.0052 -0.0084 0.0049 -0.0509 -0.0104 -0.0561 -0.1257 -0.0399 0.0723 0.0598 108 N45 2pz 0.0120 -0.0306 0.0138 -0.1586 0.0093 -0.0214 -0.1601 -0.0566 -0.0226 0.0752 109 N6 1s 0.0002 -0.0041 0.0032 -0.0181 -0.0034 -0.0037 -0.0114 -0.0060 -0.0036 -0.0416 110 N6 2px -0.0012 -0.0147 0.0121 -0.0798 -0.0186 -0.0177 -0.0497 -0.0163 -0.0142 -0.1805 111 N6 2px -0.0049 -0.0070 0.0127 -0.0549 -0.0066 -0.0130 -0.0287 -0.0272 -0.0015 -0.0590 112 N6 2pz -0.0027 -0.0024 0.0038 -0.0504 -0.0217 -0.0250 -0.0176 -0.0381 0.0009 -0.1086 113 N6 2pz -0.0025 0.0093 -0.0012 -0.0505 -0.0101 -0.0073 -0.0505 -0.0102 -0.0086 -0.0670 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0105 0.0089 0.0083 0.0076 0.0066 0.0058 0.0053 0.0049 0.0047 0.0045 1 FE1 1s 0.0616 -0.0118 -0.0597 -0.1033 -0.0180 -0.0357 -0.1227 0.0756 -0.0129 -0.0275 2 FE1 1s 0.1798 -0.0516 -0.1979 -0.3358 -0.0606 -0.1215 -0.4303 0.2682 -0.0474 -0.1216 3 FE1 1s 0.0213 0.0574 0.0643 0.0648 0.0160 0.0391 0.1547 -0.1085 0.0184 0.1403 4 FE1 1s -0.5068 0.1299 0.3409 0.8318 0.1138 0.1803 1.1437 -0.5346 0.1426 -0.2967 5 FE1 1s 0.2739 0.1135 0.5201 -1.3419 -0.1870 0.6288 1.2081 -0.5877 -0.3730 -1.2939 6 FE1 1s 0.0259 0.0593 0.0078 -0.0699 -0.0014 0.0344 0.1583 -0.0599 -0.0265 -0.1410 7 FE1 2px 0.0201 -0.0167 0.0183 -0.0009 0.0047 -0.0043 -0.0131 -0.0526 -0.0349 0.0285 8 FE1 2px 0.1750 -0.1493 0.1642 -0.0105 0.0429 -0.0375 -0.1223 -0.5129 -0.3452 0.2791 9 FE1 2px -0.0972 0.0976 -0.1129 0.0206 -0.0279 0.0325 0.1111 0.4828 0.3226 -0.2703 10 FE1 2px -0.1905 0.1842 -0.1442 0.0476 -0.2308 0.1812 0.1311 0.5844 0.2345 -0.2590 11 FE1 2px -0.0819 -0.0321 0.1298 0.0658 -0.0428 0.2749 -0.0038 0.0236 0.0039 0.1010 12 FE1 2pz 0.0028 -0.0215 0.0092 -0.0495 -0.0161 -0.0004 0.0334 -0.0097 -0.0042 -0.0285 13 FE1 2pz 0.0246 -0.1913 0.0831 -0.4481 -0.1477 -0.0044 0.3162 -0.0978 -0.0459 -0.2815 14 FE1 2pz -0.0315 0.1156 -0.0555 0.3269 0.1201 0.0093 -0.2859 0.0922 0.0435 0.2346 15 FE1 2pz 0.1015 0.2716 -0.2173 0.5015 0.0923 -0.2770 -0.8934 0.4775 0.1669 0.6152 16 FE1 2pz -0.0171 -0.0978 -0.2428 0.2633 0.0044 -0.1833 -0.3839 0.1963 0.0599 0.3946 17 FE1 3d0 -0.0144 0.0594 0.1576 -0.2534 -0.0658 -0.0616 0.0437 0.1380 0.0878 0.4020 18 FE1 3d0 -0.0234 -0.1242 -0.1887 0.3751 0.0945 0.1295 -0.0514 -0.3045 -0.1798 -0.8724 19 FE1 3d0 -0.0517 -0.0757 -0.0063 0.0399 0.0202 0.0105 0.2520 -0.0805 0.0018 -0.1323 20 FE1 3d1+ -0.0620 0.0963 -0.1661 -0.0716 -0.2431 0.3433 -0.1172 -0.2248 -0.1002 0.1279 21 FE1 3d1+ 0.0599 -0.1310 0.2507 0.1438 0.3884 -0.7329 0.2058 0.4013 0.2661 -0.2634 22 FE1 3d1+ 0.0196 -0.0152 -0.0113 -0.0055 0.1736 0.0737 -0.0094 -0.2054 -0.1786 0.0888 23 FE1 3d2+ -0.0134 -0.0023 0.0297 0.1218 -0.3971 -0.2323 -0.0146 -0.0723 0.2499 -0.0194 24 FE1 3d2+ 0.0092 0.0126 -0.0568 -0.2013 0.5950 0.4816 0.0293 0.1536 -0.5532 0.0575 25 FE1 3d2+ -0.0543 0.0406 -0.0238 -0.0364 0.0500 -0.0503 0.0456 0.1243 -0.0068 -0.0709 26 FE1 4f0 -0.0061 -0.0071 0.0121 -0.0028 -0.0037 0.0046 0.0071 -0.0186 -0.0153 -0.0491 27 FE1 4f1+ -0.0020 0.0001 -0.0007 -0.0025 0.0009 0.0062 -0.0008 0.0091 0.0151 -0.0085 28 FE1 4f2+ -0.0026 -0.0027 0.0053 -0.0014 -0.0111 -0.0097 0.0051 0.0070 -0.0311 -0.0130 29 FE1 4f3+ -0.0011 -0.0028 0.0099 -0.0034 -0.0044 -0.0011 -0.0112 -0.0089 -0.0149 -0.0184 30 FE2 1s 0.0122 -0.0814 -0.1028 0.0025 -0.0003 0.0096 0.1624 -0.0206 0.0204 0.0257 31 FE2 1s 0.0400 -0.2633 -0.3393 -0.0011 -0.0051 0.0314 0.5852 -0.0649 0.0813 0.1131 32 FE2 1s -0.0132 0.0459 0.0835 0.0367 0.0165 -0.0016 -0.2552 -0.0115 -0.0638 -0.1229 33 FE2 1s 0.0180 0.8283 0.6617 -0.0432 -0.0572 -0.1849 -1.2983 0.3069 -0.1111 0.0471 34 FE2 1s -0.0181 -0.3871 -1.1660 0.9288 0.1515 -0.7302 -1.1381 0.7771 0.3301 1.3781 35 FE2 1s 0.0196 0.0413 -0.0919 0.0587 0.0083 -0.0875 -0.1223 0.0855 0.0159 0.0739 36 FE2 2px 0.0329 -0.0118 0.0171 0.0185 -0.0339 0.0326 0.0095 0.0436 -0.0160 -0.0017 37 FE2 2px 0.2906 -0.1061 0.1552 0.1706 -0.3193 0.3124 0.0912 0.4295 -0.1622 -0.0163 38 FE2 2px -0.1733 0.0752 -0.1180 -0.1294 0.2604 -0.2933 -0.0917 -0.4333 0.1583 0.0138 39 FE2 2px -0.3594 0.0725 -0.1678 -0.2287 0.4971 -0.3364 -0.0767 -0.4469 0.0238 0.1692 40 FE2 2px -0.0159 -0.0100 0.0289 -0.0300 0.0708 -0.0717 -0.0681 -0.1289 0.0541 0.0404 41 FE2 2pz 0.0096 0.0509 0.0315 -0.0129 -0.0011 0.0065 0.0337 -0.0220 -0.0017 -0.0341 42 FE2 2pz 0.0837 0.4548 0.2849 -0.1180 -0.0109 0.0640 0.3247 -0.2195 -0.0186 -0.3486 43 FE2 2pz -0.0593 -0.3402 -0.2081 0.1007 0.0119 -0.0506 -0.3152 0.1961 0.0042 0.3081 44 FE2 2pz -0.0172 -0.3098 -0.3832 0.1708 -0.0080 -0.2490 -0.9017 0.5438 0.1629 0.7835 45 FE2 2pz 0.0067 0.0300 -0.2826 0.2529 0.0564 -0.2226 -0.3116 0.2453 0.0923 0.3112 46 FE2 3d0 -0.1927 -0.1972 0.0933 -0.0123 -0.0183 0.0426 -0.0152 -0.0747 -0.0312 -0.1953 47 FE2 3d0 0.3603 0.4232 -0.1816 0.0091 0.0344 -0.1186 0.0197 0.2314 0.1074 0.6202 48 FE2 3d0 0.0431 -0.0602 -0.0541 -0.0486 -0.0212 -0.0056 -0.3120 0.1154 0.0464 0.0439 49 FE2 3d1+ 0.1146 0.0198 -0.0332 0.0063 -0.0363 -0.1522 0.0338 -0.0849 -0.1826 0.0278 50 FE2 3d1+ 0.1966 -0.1017 0.0982 0.0135 0.1427 0.1271 -0.0325 0.0818 0.2283 -0.0178 51 FE2 3d1+ -0.0869 0.0242 -0.0302 -0.0409 0.1283 -0.0138 -0.0039 -0.1365 -0.0600 0.1136 52 FE2 3d2+ 0.2749 -0.1049 0.0891 0.0351 0.0981 -0.0418 0.0255 -0.0062 -0.0472 0.0108 53 FE2 3d2+ -0.2116 0.1668 -0.1643 -0.0522 -0.1887 -0.0873 -0.0215 -0.0818 -0.0947 0.0165 54 FE2 3d2+ -0.0959 0.0039 -0.0158 -0.0418 0.0375 -0.1259 0.0145 0.0552 0.0818 -0.0514 55 FE2 4f0 -0.0014 -0.0074 -0.0022 0.0057 0.0005 0.0077 0.0170 -0.0279 -0.0134 -0.0814 56 FE2 4f1+ -0.0029 0.0041 -0.0098 -0.0052 -0.0131 0.0015 -0.0104 -0.0311 0.0109 -0.0001 57 FE2 4f2+ 0.0049 -0.0022 0.0040 -0.0001 0.0086 0.0013 -0.0072 -0.0015 0.0223 -0.0031 58 FE2 4f3+ -0.0002 0.0026 -0.0004 0.0052 0.0039 0.0017 0.0114 -0.0148 -0.0026 -0.0224 59 H1 1s -0.1163 -0.0503 -0.0118 -0.0242 -0.0397 0.0264 -0.0262 -0.0790 0.0768 -0.0792 60 H1 1s -0.0570 -0.0157 -0.0336 -0.0333 0.0031 0.0185 -0.0056 -0.0273 0.0507 -0.0019 61 H23 1s -0.2427 -0.2681 0.3393 0.1001 0.0034 0.1044 -0.0295 -0.0525 -0.0729 0.0208 62 H23 1s -0.0461 -0.1207 0.0375 -0.0448 -0.0141 -0.1053 0.0910 0.1031 -0.0435 -0.0373 63 O1 1s -0.5625 0.0164 -0.0695 -0.3074 0.0777 0.1199 0.0306 0.1544 0.1498 0.1158 64 O1 1s -0.1147 -0.0156 0.0458 -0.1239 0.0227 -0.0065 0.0508 0.1217 0.1018 0.0924 65 O1 2px -0.0585 0.0342 -0.1451 -0.0940 0.0010 0.1406 -0.0382 -0.0504 0.0807 -0.0291 66 O1 2px 0.0732 0.0098 0.1171 0.0884 0.0258 0.0080 0.0092 0.0687 -0.2056 0.1269 67 O1 2px 0.1005 -0.0060 0.0707 0.0992 -0.0431 -0.0585 0.0021 0.0065 -0.1410 -0.0084 68 O1 2pz -0.0469 -0.0254 -0.0259 0.1640 -0.0099 0.1053 0.2109 0.2061 0.1154 0.0847 69 O1 2pz 0.0296 0.0088 0.0630 -0.1877 0.0533 -0.3605 -0.4207 -0.3191 -0.0660 -0.1427 70 O1 2pz -0.0203 -0.0634 -0.0660 0.0199 0.1717 -0.5098 -0.4075 -0.2751 0.0771 0.1283 71 O1 3d0 -0.0391 0.0532 0.0287 -0.0244 0.1140 -0.0176 0.0298 0.1046 -0.0618 0.0921 72 O1 3d1+ 0.0148 -0.0213 0.0013 -0.0024 0.0787 -0.2723 -0.3526 -0.1526 0.0563 0.0299 73 O1 3d2+ -0.0253 -0.0244 -0.0339 -0.0093 -0.0105 0.0899 -0.0575 -0.1421 0.0888 -0.1214 74 O23 1s -0.1833 -0.5821 0.7646 0.1313 -0.1644 -0.0190 0.0395 -0.0854 -0.1135 0.3482 75 O23 1s -0.1690 -0.2021 0.4589 0.0571 -0.0647 0.1209 -0.0103 -0.1145 -0.0959 0.3749 76 O23 2px 0.0271 -0.0892 0.2157 -0.0389 0.3967 0.4964 -0.1765 -0.1790 0.7568 0.0520 77 O23 2px 0.0418 0.0516 -0.2152 -0.0228 -0.3049 -0.4771 0.2212 0.2166 -1.0047 -0.0684 78 O23 2px -0.0429 -0.1870 0.2224 0.0785 -0.1179 -0.1829 0.1165 0.1434 -0.2535 -0.0428 79 O23 2py -0.4668 0.0957 0.1113 0.0619 -0.2020 -0.0064 -0.0177 0.0113 -0.2991 0.0611 80 O23 2py 0.3260 -0.1178 -0.1275 -0.1347 0.1324 0.1089 0.0309 -0.0311 0.2413 -0.0326 81 O23 2py 0.0197 -0.2127 0.2040 0.0210 0.0628 0.2076 -0.0096 -0.1057 0.0990 0.1651 82 O23 2pz 0.1745 0.0395 -0.3557 0.1381 0.1101 -0.1145 0.3423 -0.2772 0.0238 0.4315 83 O23 2pz -0.1688 -0.0491 0.4349 -0.1916 -0.1837 0.3382 -0.7418 0.5421 -0.1525 -0.6852 84 O23 2pz -0.0251 0.0891 -0.2232 0.3638 -0.0781 0.1174 -0.3927 0.4468 -0.1095 0.2104 85 O23 3d2- -0.0731 -0.1307 0.1344 0.0708 -0.0228 0.0388 -0.0374 -0.0602 0.0772 -0.0267 86 O23 3d1- 0.0222 -0.0178 0.0472 -0.0527 0.1602 -0.1382 0.4340 -0.3554 0.0339 0.0770 87 O23 3d0 0.0294 0.0441 0.0603 0.0002 -0.0947 -0.0059 -0.0178 -0.0529 0.0944 0.1827 88 O23 3d1+ -0.0070 0.0315 -0.0124 0.0139 -0.1680 -0.0633 0.2298 -0.2167 0.2109 0.0225 89 O23 3d2+ 0.0150 0.1030 -0.1252 -0.0545 -0.0410 0.0572 -0.0442 -0.0520 0.3138 0.0200 90 N12 1s 0.0547 -0.0613 -0.0062 -0.1409 -0.0285 -0.0220 -0.0131 0.0015 0.0095 -0.0547 91 N12 2px -0.1231 0.0903 0.0483 0.2546 0.0872 0.0104 0.0432 0.0341 0.0094 0.0833 92 N12 2px 0.0269 -0.0471 0.0459 0.0614 -0.0830 -0.1851 0.0019 0.0897 0.1693 -0.1192 93 N12 2py -0.1922 0.1756 0.0446 0.4572 0.0427 0.0115 0.0617 0.0104 0.0330 0.1590 94 N12 2py -0.0444 0.0096 -0.0371 0.0282 0.0126 -0.3025 0.0118 0.1413 0.2071 -0.2119 95 N12 2pz -0.1577 0.1417 0.0259 0.4242 0.0930 0.0305 0.0502 0.0021 0.0003 0.0736 96 N12 2pz -0.0305 0.0214 0.0106 0.0132 -0.0656 -0.2319 -0.0505 0.1315 0.1897 -0.1656 97 N3 1s -0.0064 -0.0104 -0.0032 -0.0200 -0.0125 -0.0088 0.0100 0.0147 0.0086 -0.0196 98 N3 2px -0.0068 -0.0003 -0.0324 -0.0144 -0.0341 -0.0211 0.0122 0.0248 0.0098 -0.0497 99 N3 2px 0.0081 -0.0197 0.0313 -0.0604 -0.0300 -0.1262 0.0204 0.0602 0.0603 -0.0875 100 N3 2pz 0.0044 0.0121 0.0415 0.0709 0.0608 0.1134 -0.0441 -0.1079 -0.0682 0.1034 101 N3 2pz 0.0085 0.0503 -0.0349 0.0234 0.0801 0.1752 -0.0520 -0.1147 -0.1497 0.1257 102 N45 1s 0.0259 -0.1116 -0.0752 0.0229 -0.0215 0.0165 0.0152 0.0235 0.0215 0.0173 103 N45 2px -0.0902 0.2080 0.1371 -0.0506 0.0349 -0.0377 -0.0343 -0.0516 -0.0496 -0.0299 104 N45 2px 0.0357 0.0104 0.0513 -0.0055 -0.0236 0.0362 -0.0068 -0.0775 -0.0423 -0.0423 105 N45 2py -0.0922 0.3336 0.2572 -0.0792 0.0748 -0.0591 -0.0610 -0.0736 -0.0683 -0.0622 106 N45 2py -0.0387 0.0781 0.0291 -0.0596 0.0118 0.0002 0.0198 0.0051 0.0297 -0.1507 107 N45 2pz 0.0660 -0.3211 -0.2055 0.0675 -0.0534 0.0542 0.0521 0.0603 0.0527 0.0149 108 N45 2pz 0.0647 -0.0845 -0.0536 0.0241 -0.0248 -0.0048 -0.1378 0.0493 0.0216 0.0207 109 N6 1s -0.0368 -0.0423 -0.0542 -0.0062 0.0226 -0.0251 0.0074 -0.0067 -0.0151 0.0116 110 N6 2px -0.1402 -0.1437 -0.2051 -0.0211 0.0932 -0.1034 0.0393 -0.0302 -0.0589 0.0515 111 N6 2px -0.0485 -0.0459 -0.0158 0.0312 0.0143 0.0024 -0.0070 0.0064 0.0495 0.0873 112 N6 2pz -0.1124 -0.1169 -0.1614 -0.0197 0.0565 -0.0774 0.0293 -0.0293 -0.0428 0.0138 113 N6 2pz -0.0353 -0.0329 -0.0461 0.0010 0.0142 0.0013 -0.0567 -0.0277 0.0150 0.0443 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0037 0.0035 0.0033 0.0033 0.0032 0.0030 0.0029 0.0029 0.0028 1 FE1 1s 0.0483 -0.0169 -0.0744 -0.1015 -0.0566 -0.0552 -0.0293 0.0006 0.0233 -0.0298 2 FE1 1s 0.1895 -0.0664 -0.2924 -0.3880 -0.2158 -0.2056 -0.1193 -0.0092 0.1037 -0.1244 3 FE1 1s -0.1303 0.0474 0.1950 0.2202 0.1183 0.0873 0.0993 0.0516 -0.1147 0.1022 4 FE1 1s -0.4182 0.0144 0.8888 0.6906 0.6339 0.7073 -0.3091 -0.4135 0.2315 -0.2790 5 FE1 1s 0.4683 -0.2063 -0.1564 -0.5726 -0.6016 -1.6482 -0.4336 -0.2215 0.3208 0.3354 6 FE1 1s 0.0220 -0.0117 0.0321 0.0140 0.0041 -0.0072 -0.0212 -0.0414 0.0120 0.0349 7 FE1 2px 0.0349 0.0196 0.0120 0.0087 0.0075 0.0061 -0.0005 -0.0117 -0.0127 -0.0045 8 FE1 2px 0.3466 0.1989 0.1276 0.0857 0.0760 0.0652 -0.0021 -0.1265 -0.1365 -0.0485 9 FE1 2px -0.3865 -0.2148 -0.1425 -0.0917 -0.0804 -0.0711 0.0171 0.1498 0.1729 0.0548 10 FE1 2px 0.0929 -0.2045 0.2199 0.1356 0.0601 0.2045 0.1055 -0.2107 -0.1863 -0.1257 11 FE1 2px -0.0167 -0.0362 -0.1148 -0.1222 -0.0119 -0.0732 -0.0393 0.0245 0.0262 0.0056 12 FE1 2pz -0.0022 -0.0035 0.0125 -0.0433 -0.0216 -0.0059 -0.0240 0.0177 -0.0112 0.0067 13 FE1 2pz -0.0118 -0.0346 0.1219 -0.4593 -0.2310 -0.0685 -0.2558 0.1904 -0.1200 0.0744 14 FE1 2pz 0.0307 0.0335 -0.1661 0.5198 0.2571 0.0713 0.3026 -0.2369 0.1594 -0.0872 15 FE1 2pz -0.1391 0.0322 0.1099 0.2789 0.1442 0.2887 0.1766 0.2818 -0.3409 -0.2133 16 FE1 2pz -0.1299 0.0436 0.0355 -0.0782 0.0006 0.3127 0.0299 0.1399 -0.0953 0.0254 17 FE1 3d0 -0.1284 0.0276 0.0309 0.0540 0.0303 -0.0908 0.0718 -0.0018 -0.0182 0.1706 18 FE1 3d0 0.2672 -0.0645 -0.0584 -0.1203 -0.0704 0.2108 -0.1806 -0.0197 0.0664 -0.3642 19 FE1 3d0 -0.0195 0.0614 -0.1090 -0.0441 0.0239 0.0349 0.0934 -0.0425 0.0149 0.1879 20 FE1 3d1+ 0.0407 -0.0872 0.0428 0.0136 0.0017 0.0155 0.0389 0.0137 0.0403 -0.0227 21 FE1 3d1+ -0.0841 0.2421 -0.1160 0.0651 0.0468 0.0093 -0.1358 -0.0161 -0.0884 0.0430 22 FE1 3d1+ -0.1618 0.0599 -0.0052 -0.0283 0.0554 -0.0182 0.0840 0.1646 0.2242 -0.0598 23 FE1 3d2+ 0.0536 -0.1021 0.0293 -0.0007 -0.0332 -0.0025 0.0209 0.0625 0.0819 -0.0141 24 FE1 3d2+ -0.1117 0.1841 -0.0495 -0.0652 0.0508 -0.0190 -0.0154 -0.1498 -0.1891 0.0443 25 FE1 3d2+ 0.0413 0.0188 0.0856 0.0263 -0.0242 0.0130 0.0303 0.1452 0.1637 -0.0177 26 FE1 4f0 0.0163 -0.0023 0.0128 -0.0152 -0.0048 0.0404 -0.0089 -0.0047 -0.0173 -0.1072 27 FE1 4f1+ -0.0302 0.0399 -0.0297 0.0141 0.0037 0.0021 -0.0234 -0.0030 -0.0073 -0.0190 28 FE1 4f2+ 0.0216 0.0000 0.0366 -0.0341 -0.0050 0.0183 0.0161 -0.0115 -0.0302 -0.0702 29 FE1 4f3+ 0.0066 -0.0002 0.0370 -0.0182 0.0013 0.0404 -0.0215 -0.0072 -0.0200 -0.1390 30 FE2 1s 0.0568 0.0139 -0.0920 -0.0361 -0.0485 0.1332 0.0223 0.0165 0.0025 -0.0516 31 FE2 1s 0.2200 0.0594 -0.3684 -0.1391 -0.1902 0.5194 0.0945 0.0674 0.0110 -0.2222 32 FE2 1s -0.1381 -0.0582 0.2620 0.0810 0.1179 -0.3038 -0.0795 -0.0505 -0.0117 0.2159 33 FE2 1s -0.4527 -0.0050 0.9429 0.2061 0.4431 -1.1028 -0.4415 -0.1351 0.1086 -0.5011 34 FE2 1s -0.0393 0.2141 -0.6051 0.1820 0.1665 1.8559 0.7064 0.4605 -0.4642 0.1375 35 FE2 1s -0.0138 0.0104 0.0146 0.0164 0.0413 -0.0343 0.0355 0.0351 -0.0408 -0.0238 36 FE2 2px 0.0245 0.0204 0.0146 0.0251 -0.0178 -0.0034 -0.0102 0.0206 0.0154 0.0017 37 FE2 2px 0.2502 0.2168 0.1617 0.2669 -0.1972 -0.0380 -0.1031 0.2323 0.1768 0.0173 38 FE2 2px -0.2868 -0.2201 -0.1780 -0.3229 0.2268 0.0495 0.1398 -0.2883 -0.2132 -0.0239 39 FE2 2px 0.1779 -0.2350 0.0415 -0.2461 0.4817 -0.0567 -0.0178 0.3815 0.2922 0.0791 40 FE2 2px 0.0525 0.0374 0.0495 0.2012 -0.3177 -0.0123 -0.0313 -0.0258 -0.0145 -0.0247 41 FE2 2pz 0.0143 0.0001 -0.0129 0.0172 0.0110 -0.0341 0.0155 0.0011 0.0034 -0.0211 42 FE2 2pz 0.1442 0.0034 -0.1265 0.1834 0.1187 -0.3761 0.1633 0.0099 0.0409 -0.2333 43 FE2 2pz -0.1626 -0.0131 0.1705 -0.2289 -0.1433 0.4533 -0.2204 -0.0198 -0.0434 0.2889 44 FE2 2pz -0.0882 0.0860 -0.2248 0.0592 -0.0931 0.3878 0.2687 0.2946 -0.2398 0.0219 45 FE2 2pz 0.0068 0.0547 -0.0870 0.1830 0.1671 0.1038 0.2135 0.0798 -0.1232 -0.1159 46 FE2 3d0 0.0057 -0.0053 0.0063 0.0120 -0.0065 0.0085 0.0253 0.0218 -0.0261 0.0665 47 FE2 3d0 -0.0483 0.0324 0.0003 -0.0250 0.0326 -0.0529 -0.0580 -0.0475 0.0599 -0.1621 48 FE2 3d0 -0.0168 -0.0112 -0.0962 0.1047 -0.1904 0.0095 0.1664 0.1881 -0.2211 0.1727 49 FE2 3d1+ -0.1123 -0.3251 -0.0910 0.0218 0.0422 -0.0011 -0.0352 0.0293 0.0181 0.0003 50 FE2 3d1+ 0.1915 0.3517 0.2278 0.0007 -0.2459 -0.0219 0.1351 -0.1220 -0.0605 -0.0202 51 FE2 3d1+ 0.1603 -0.0246 -0.0205 0.0569 0.0827 -0.0681 -0.1676 0.2762 0.1754 0.0699 52 FE2 3d2+ -0.0502 -0.2713 -0.0324 -0.0287 0.0206 -0.0039 0.0306 -0.0692 -0.0473 -0.0144 53 FE2 3d2+ 0.0459 0.3610 0.0611 0.1275 -0.1325 -0.0046 -0.0673 0.1715 0.1266 0.0287 54 FE2 3d2+ 0.0900 0.0647 0.1180 -0.0857 -0.0711 0.0341 0.1469 -0.1984 -0.1291 -0.0257 55 FE2 4f0 0.0217 -0.0070 0.0305 -0.0268 0.0037 0.0559 -0.1814 -0.4555 0.4771 0.2654 56 FE2 4f1+ -0.0296 0.0376 -0.0325 0.0197 -0.0006 0.0021 -0.0344 0.0101 0.0338 0.0000 57 FE2 4f2+ -0.0041 0.0174 -0.0026 -0.0170 0.0030 -0.0009 0.0169 -0.0337 -0.0317 -0.0108 58 FE2 4f3+ 0.0041 -0.0039 0.0449 -0.0340 -0.0015 0.0622 -0.1811 -0.3954 0.4130 0.2232 59 H1 1s -0.2237 0.0923 -0.0404 0.0738 0.0175 -0.0390 0.0193 0.0271 -0.0169 0.0838 60 H1 1s -0.0548 0.0226 -0.1449 0.0125 -0.0181 -0.0035 -0.0048 0.0287 -0.0216 -0.0327 61 H23 1s 0.0497 -0.0753 0.1289 0.0710 0.0413 -0.0652 0.1112 0.0120 -0.0435 0.1452 62 H23 1s 0.2128 -0.0538 -0.0300 -0.0486 -0.0118 -0.0168 0.1032 0.0436 -0.0785 -0.0172 63 O1 1s 0.5435 0.2435 -0.1043 0.1641 0.0940 0.0693 -0.2211 -0.0534 -0.0034 -0.2637 64 O1 1s 0.3632 0.2400 -0.1432 0.1293 0.0747 0.0990 -0.2920 -0.0807 -0.0343 -0.3047 65 O1 2px -0.0536 0.1801 -0.0741 0.0729 0.0076 -0.0043 -0.0494 0.0106 -0.0267 -0.0004 66 O1 2px 0.2940 -0.2794 0.2316 -0.1506 -0.0639 0.0150 0.1306 -0.0613 0.0818 -0.0607 67 O1 2px -0.1106 -0.0661 0.2214 -0.0858 0.1757 0.0731 -0.0791 -0.0414 -0.0057 0.0146 68 O1 2pz -0.0154 0.1098 0.0223 -0.0083 -0.0051 -0.0002 0.0178 -0.0173 -0.0236 0.0210 69 O1 2pz 0.0690 -0.0586 -0.0209 0.0171 -0.0158 -0.0544 -0.0441 0.1149 0.0864 -0.0435 70 O1 2pz 0.0685 0.1238 -0.0115 -0.0213 0.0424 0.3258 0.1060 -0.0886 -0.0701 0.0164 71 O1 3d0 0.0232 -0.0933 0.5992 -0.3381 -0.0814 0.1800 0.1944 -0.0055 0.1888 -0.3533 72 O1 3d1+ 0.1460 0.2838 0.0553 -0.0701 -0.0898 -0.0989 0.0081 0.0677 0.0696 0.0100 73 O1 3d2+ -0.5636 0.2164 0.2246 -0.0497 -0.0769 0.0162 0.1662 0.0637 0.0501 0.0358 74 O23 1s -0.2201 -0.2799 -0.4454 -0.2052 -0.1730 0.0117 0.2953 -0.1914 0.4347 -0.9320 75 O23 1s -0.1294 -0.3197 -0.2034 -0.2965 -0.2072 0.0887 0.1951 -0.1444 0.4554 -1.0428 76 O23 2px 0.1106 -0.1346 -0.0648 0.0728 -0.0657 -0.0173 -0.1427 -0.0408 -0.0057 -0.0734 77 O23 2px -0.1531 0.2136 0.1967 -0.1366 0.0480 0.0077 0.2760 0.0785 -0.0461 0.1902 78 O23 2px 0.1006 0.1625 -0.2124 -0.0114 0.1502 0.0305 0.2547 -0.1176 0.0130 -0.1656 79 O23 2py -0.1363 0.3150 -0.0771 0.0149 0.0105 0.0606 -0.0669 -0.0106 0.0480 -0.0611 80 O23 2py 0.3541 -0.5202 0.3368 -0.0701 -0.0381 -0.1213 0.2006 0.0661 -0.1522 0.2163 81 O23 2py 0.2515 -0.1735 -0.4344 0.0511 0.0655 -0.0829 0.1809 0.0409 0.0234 -0.0943 82 O23 2pz -0.0405 -0.0846 0.0206 0.0676 0.0338 -0.0215 0.0040 0.0312 0.0131 0.0412 83 O23 2pz 0.0298 0.0289 -0.0656 -0.1585 -0.0422 -0.0212 0.0215 -0.1020 -0.1035 -0.1574 84 O23 2pz -0.1430 -0.0339 -0.1042 0.0728 0.2802 0.6518 0.0533 0.1305 0.0499 0.0955 85 O23 3d2- 0.1656 -0.3691 0.5424 0.0726 0.1172 -0.0570 -0.2987 0.2806 -0.2360 0.4909 86 O23 3d1- 0.0571 0.2764 0.0663 0.1503 -0.0745 0.0604 -0.0940 0.5054 0.3917 0.0982 87 O23 3d0 -0.2701 0.0756 0.0249 -0.0578 -0.0107 0.1658 -1.0640 -0.0040 -0.1770 -0.5160 88 O23 3d1+ 0.1389 0.1818 0.1365 -0.2656 -0.0050 -0.0054 0.2027 -0.7236 -0.6495 0.0175 89 O23 3d2+ 0.1195 -0.1651 -0.0776 -0.0773 -0.1492 0.0027 0.2454 0.1950 0.3883 -0.1946 90 N12 1s -0.0021 -0.0041 0.0375 0.1385 0.0838 0.1095 0.0205 -0.0287 0.0078 -0.0484 91 N12 2px -0.0039 0.0241 -0.0685 -0.1914 -0.1255 -0.1590 -0.0356 0.0258 -0.0179 0.0708 92 N12 2px -0.0736 -0.0048 0.0939 0.4478 0.2822 0.3705 0.0224 -0.1301 -0.0992 -0.1365 93 N12 2py 0.0081 0.0038 -0.0924 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105 N45 2py -0.0366 -0.1905 -0.1015 0.0838 -0.3968 0.3575 0.0227 -0.0060 -0.0938 0.1281 106 N45 2py -0.0416 0.0007 0.2490 -0.2093 0.8004 -0.7304 -0.0254 -0.0699 0.1216 -0.2155 107 N45 2pz 0.0392 0.1500 0.0856 -0.0642 0.3188 -0.3027 -0.0032 -0.0050 0.0641 -0.0962 108 N45 2pz -0.0118 -0.0140 -0.1556 0.1669 -0.8675 0.8015 0.1828 0.0132 -0.3149 0.3275 109 N6 1s -0.0239 -0.0454 0.0330 0.0865 -0.0892 -0.0889 -0.0057 -0.0347 -0.0004 -0.0422 110 N6 2px -0.0804 -0.2034 0.0758 0.2496 -0.2443 -0.2509 -0.0325 -0.0967 -0.0041 -0.1189 111 N6 2px 0.0489 0.0340 -0.2736 -0.5222 0.5971 0.5409 0.0879 0.2178 0.0294 0.2042 112 N6 2pz -0.0592 -0.1393 0.0536 0.1828 -0.1704 -0.1911 -0.0195 -0.0667 -0.0022 -0.0805 113 N6 2pz 0.0410 0.0023 -0.2215 -0.3334 0.4004 0.4179 0.0285 0.2875 0.0207 0.2446 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0026 0.0024 0.0023 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 1 FE1 1s 0.0668 0.0799 0.0811 -0.1393 0.3060 0.0812 -0.0172 -0.1726 0.2621 -0.1368 2 FE1 1s 0.2662 0.3257 0.3525 -0.5888 1.2982 0.3463 -0.0750 -0.7487 1.1579 -0.6105 3 FE1 1s -0.1729 -0.2408 -0.3494 0.4938 -1.0932 -0.2978 0.0682 0.6855 -1.1153 0.6128 4 FE1 1s -0.1894 -0.1733 0.3902 0.1155 -0.2645 -0.0714 -0.0328 -0.0209 0.6561 -0.4067 5 FE1 1s 0.6358 0.9079 1.1484 -0.7538 0.2648 -0.5117 -0.0742 1.8418 -0.1509 -0.3091 6 FE1 1s 0.0734 0.0545 0.1001 -0.0225 0.0176 -0.0468 -0.0176 0.1868 0.0116 -0.0211 7 FE1 2px 0.0015 -0.0387 0.0168 0.0358 0.0342 0.0162 -0.0076 0.0001 0.0111 -0.0033 8 FE1 2px -0.0034 -0.4431 0.2039 0.4204 0.4070 0.1950 -0.0957 0.0005 0.1304 -0.0322 9 FE1 2px -0.0088 0.5478 -0.2506 -0.5344 -0.5078 -0.2486 0.1202 0.0070 -0.1928 0.0382 10 FE1 2px 0.1615 -0.3162 0.0743 0.3529 0.1624 -0.1349 -0.0822 -0.1952 0.4543 -0.0562 11 FE1 2px 0.0381 -0.0768 0.0129 0.0135 0.0236 -0.0656 0.0049 -0.0161 -0.0047 0.0018 12 FE1 2pz -0.0166 -0.0195 0.0002 0.0433 -0.0319 0.0169 0.0061 -0.0220 0.0141 -0.0012 13 FE1 2pz -0.2063 -0.2320 0.0133 0.4988 -0.3713 0.1914 0.0695 -0.2582 0.1847 -0.0127 14 FE1 2pz 0.2416 0.2916 -0.0074 -0.6496 0.4619 -0.2663 -0.0923 0.3755 -0.2708 0.0102 15 FE1 2pz -0.1028 -0.3039 -0.4229 0.5176 -0.0775 0.5111 0.1174 -1.1769 0.4517 0.1188 16 FE1 2pz -0.2023 -0.1979 -0.3610 0.0798 0.0071 0.1464 0.0327 -0.6054 -0.1054 0.1251 17 FE1 3d0 0.0300 -0.0169 -0.0673 0.0591 0.0137 0.0350 0.0000 -0.0216 0.0231 0.0150 18 FE1 3d0 -0.0583 0.0590 0.2141 -0.1474 -0.0481 -0.1018 -0.0031 0.1201 -0.0505 -0.0594 19 FE1 3d0 0.0721 -0.0266 0.1178 0.0504 0.0242 -0.1163 -0.0608 0.3620 -0.1128 0.0020 20 FE1 3d1+ -0.0257 0.1318 -0.0365 -0.0235 -0.0872 -0.0316 0.0047 -0.0096 0.0254 -0.0248 21 FE1 3d1+ 0.0095 -0.3363 0.1191 0.1103 0.2673 0.1831 0.0025 0.0254 -0.0832 0.0515 22 FE1 3d1+ -0.1139 0.1740 0.0066 0.0738 -0.0294 0.0547 -0.0519 0.0596 -0.0194 -0.0573 23 FE1 3d2+ -0.0858 0.1236 0.0149 0.1180 0.0769 0.0507 0.0030 0.0147 -0.0085 -0.0192 24 FE1 3d2+ 0.2362 -0.2716 -0.0610 -0.3361 -0.2293 -0.1942 -0.0159 -0.0424 0.0288 0.0579 25 FE1 3d2+ -0.0657 0.1660 0.0057 0.1815 0.1110 -0.0619 -0.0208 0.0250 -0.0169 -0.0545 26 FE1 4f0 0.3882 0.1510 -0.1257 0.1641 0.1079 0.1258 -0.0055 0.1977 -0.2159 0.2354 27 FE1 4f1+ 0.0776 -0.0316 -0.0147 0.1038 0.1073 0.1896 0.0017 0.0511 -0.5894 -0.6943 28 FE1 4f2+ 0.4855 0.0705 -0.3184 0.1279 -0.2865 -0.0940 0.0328 -0.1852 0.2845 -0.4459 29 FE1 4f3+ 0.4599 0.1612 -0.1953 0.2606 0.0942 0.2095 0.0152 -0.0429 -0.0583 0.3822 30 FE2 1s -0.0866 -0.0538 -0.2741 -0.0429 0.1210 -0.0236 -0.0366 0.3230 0.1960 -0.0921 31 FE2 1s -0.3665 -0.2293 -1.1585 -0.1796 0.5173 -0.1069 -0.1608 1.4289 0.8834 -0.4171 32 FE2 1s 0.3213 0.2058 0.9596 0.1323 -0.4306 0.1163 0.1502 -1.3773 -0.8984 0.4318 33 FE2 1s -0.1288 -0.0870 0.2003 0.2101 -0.3095 -0.0824 -0.0154 0.5830 0.7859 -0.3635 34 FE2 1s -0.6097 -0.8253 -1.3495 0.5269 -0.0144 0.5606 0.1020 -2.1237 -0.3800 0.5091 35 FE2 1s -0.0437 -0.0650 -0.0804 0.0806 -0.0007 0.0437 0.0015 -0.0869 0.0213 0.0219 36 FE2 2px 0.0031 -0.0142 0.0047 -0.0222 -0.0129 0.0574 0.0085 0.0126 0.0044 0.0017 37 FE2 2px 0.0378 -0.1641 0.0502 -0.2720 -0.1607 0.6908 0.1057 0.1537 0.0591 0.0240 38 FE2 2px -0.0450 0.2137 -0.0665 0.3504 0.2040 -0.9225 -0.1348 -0.2090 -0.0734 -0.0336 39 FE2 2px 0.0267 -0.0869 -0.0084 -0.4059 -0.2375 0.8032 0.0455 0.2462 -0.0502 0.0686 40 FE2 2px 0.0345 -0.0459 -0.0093 -0.0556 -0.0457 -0.0239 0.0024 -0.0370 -0.0091 -0.0219 41 FE2 2pz -0.0186 -0.0097 -0.0456 -0.0179 0.0204 0.0063 0.0007 -0.0392 -0.0147 0.0081 42 FE2 2pz -0.2130 -0.1110 -0.5316 -0.2125 0.2431 0.0744 0.0075 -0.4766 -0.1881 0.1021 43 FE2 2pz 0.2682 0.1455 0.6733 0.2749 -0.3162 -0.1040 -0.0127 0.6824 0.2632 -0.1441 44 FE2 2pz -0.3107 -0.2998 -0.5277 0.0036 0.0375 0.3350 0.1138 -1.6472 -0.3593 0.3089 45 FE2 2pz -0.1247 -0.2248 -0.2660 0.2727 -0.0445 0.1415 0.0132 -0.3620 0.0695 0.0788 46 FE2 3d0 0.0009 0.0101 0.0231 -0.0080 -0.0011 -0.0090 -0.0020 0.0289 0.0073 -0.0114 47 FE2 3d0 -0.0135 -0.0551 -0.1011 0.0739 -0.0223 0.0555 0.0157 -0.1436 -0.0022 0.0463 48 FE2 3d0 -0.0776 -0.0547 -0.0022 0.0195 -0.0407 0.0591 0.0330 -0.3604 -0.0725 0.0303 49 FE2 3d1+ 0.0259 -0.0381 0.0161 -0.0558 -0.0308 0.1103 0.0123 0.0364 0.0062 -0.0121 50 FE2 3d1+ -0.0607 0.1235 -0.0564 0.1080 0.0469 -0.2960 -0.0258 -0.0878 -0.0250 0.0276 51 FE2 3d1+ 0.0436 -0.0211 -0.0320 -0.0139 0.0019 -0.1323 -0.1381 -0.0202 -0.0655 -0.0084 52 FE2 3d2+ -0.0270 0.0416 0.0055 -0.0287 -0.0289 0.1165 0.0490 0.0290 0.0102 -0.0090 53 FE2 3d2+ 0.0891 -0.1194 -0.0237 0.0402 0.0556 -0.3277 -0.1366 -0.0802 -0.0349 0.0195 54 FE2 3d2+ -0.0845 0.0339 0.0250 0.0334 0.0855 0.0395 0.0726 0.0649 -0.1065 0.0331 55 FE2 4f0 0.0339 -0.0132 -0.0285 0.0041 0.0165 0.0203 -0.0244 -0.0493 -0.0036 0.0003 56 FE2 4f1+ 0.0296 -0.0838 0.0156 0.0384 0.1317 -0.1216 0.8953 0.0450 0.0201 0.0011 57 FE2 4f2+ -0.0293 0.0688 0.0017 -0.0051 -0.0701 0.1086 -0.3453 -0.0141 0.0193 -0.0119 58 FE2 4f3+ 0.0070 -0.0341 -0.1236 0.0277 0.0200 0.0446 -0.0046 -0.0501 0.0127 0.0213 59 H1 1s 0.0394 -0.0636 -0.0263 -0.0071 0.0503 0.0633 -0.0161 0.0092 0.0197 0.0109 60 H1 1s 0.0428 -0.0364 0.0216 0.0420 0.0004 0.0842 0.1092 0.0465 -0.0464 -0.0406 61 H23 1s 0.0059 0.0731 -0.0856 -0.0061 0.0065 -0.0298 0.0083 -0.0237 0.0342 -0.0035 62 H23 1s 0.1051 0.0732 -0.0638 0.1007 0.1058 -0.0296 -0.1291 0.1288 0.0109 0.1427 63 O1 1s -0.1498 0.1152 -0.0591 0.0299 0.3144 0.2951 0.0198 0.0319 -0.0044 0.0122 64 O1 1s -0.2030 0.2206 -0.0723 0.0954 0.3823 0.4020 0.0372 0.0648 -0.0445 0.0564 65 O1 2px -0.0030 -0.0105 -0.0520 -0.0128 0.1306 0.1285 0.0065 0.0218 0.0239 -0.0023 66 O1 2px -0.0288 0.0740 0.0904 -0.0480 -0.3486 -0.4481 -0.0654 -0.1029 -0.0078 -0.0175 67 O1 2px -0.0945 0.1134 0.0020 -0.0519 -0.1103 -0.0626 -0.0391 -0.0538 -0.0204 0.0347 68 O1 2pz -0.0217 -0.0570 -0.1182 0.0180 -0.0608 -0.0008 0.0210 -0.0675 0.0275 0.0201 69 O1 2pz -0.0004 0.1031 0.2095 0.0056 0.1712 0.0423 -0.0449 0.1476 -0.1166 -0.0020 70 O1 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-0.0082 -0.0030 -0.0006 0.1173 0.1151 0.0848 -0.0068 -0.0376 0.0508 -0.0085 94 N12 2py -0.1096 -0.0989 0.0459 0.2026 -0.1024 0.0738 -0.0025 -0.2348 0.2904 -0.0919 95 N12 2pz 0.0059 -0.0309 0.0195 0.0901 0.0835 0.0694 -0.0043 -0.0421 0.0531 -0.0108 96 N12 2pz -0.0690 -0.1459 -0.0192 0.0547 -0.1321 0.0741 0.0480 -0.2965 0.2686 -0.0840 97 N3 1s 0.0027 -0.0073 0.0066 0.0046 0.0090 -0.0051 -0.0090 0.0201 -0.0077 0.0066 98 N3 2px 0.0036 -0.0012 0.0080 0.0116 0.0105 -0.0078 -0.0092 0.0205 -0.0043 0.0128 99 N3 2px -0.0072 0.0366 0.0295 0.0213 0.0651 -0.0149 -0.0112 0.0582 -0.0145 -0.0017 100 N3 2pz -0.0097 0.0247 -0.0194 -0.0398 -0.0610 -0.0014 0.0233 -0.0575 0.0340 -0.0363 101 N3 2pz -0.0337 0.0532 -0.0663 -0.0523 -0.0995 -0.0005 0.0055 -0.0654 0.0201 0.0062 102 N45 1s -0.0018 -0.0015 0.0073 0.0149 0.0003 -0.0263 -0.0057 -0.0054 0.0030 -0.0035 103 N45 2px 0.0111 -0.0162 0.0046 -0.0431 -0.0146 0.0886 0.0148 0.0601 0.0232 -0.0087 104 N45 2px 0.0651 -0.0025 0.0940 0.0145 -0.0801 -0.0934 -0.0443 0.2441 0.1404 -0.0870 105 N45 2py 0.0003 0.0154 0.0064 -0.0506 -0.0167 0.1214 0.0177 0.1026 0.0396 -0.0213 106 N45 2py 0.0096 0.0250 0.1971 0.0374 -0.0932 0.0907 0.0027 0.4935 0.2192 -0.1158 107 N45 2pz -0.0093 0.0024 -0.0078 0.0316 0.0222 -0.0930 -0.0205 -0.1058 -0.0429 0.0213 108 N45 2pz -0.0857 -0.0277 -0.1419 -0.0411 0.0564 -0.0205 0.0215 -0.4812 -0.2342 0.1084 109 N6 1s -0.0030 -0.0010 0.0059 -0.0019 -0.0130 0.0189 0.0061 0.0000 0.0120 -0.0042 110 N6 2px -0.0123 -0.0072 0.0134 -0.0361 -0.0558 0.1532 0.0336 -0.0147 0.0135 0.0008 111 N6 2px -0.0185 -0.0408 -0.0985 -0.1265 0.0200 0.2194 0.0288 -0.2147 -0.1494 0.1036 112 N6 2pz -0.0043 -0.0108 0.0104 -0.0221 -0.0217 0.0877 0.0253 -0.0141 0.0005 0.0013 113 N6 2pz -0.0137 -0.0447 -0.0701 -0.0885 0.0098 0.1379 0.0222 -0.1732 -0.1292 0.0625 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0014 0.0014 0.0013 0.0008 0.0007 0.0007 0.0007 0.0006 1 FE1 1s 0.0186 0.1688 0.0051 -0.0255 0.0285 0.0550 0.0823 0.0225 -0.0444 -0.0629 2 FE1 1s 0.0861 0.7524 0.0245 -0.1271 0.1356 0.2808 0.4210 0.1384 -0.2434 -0.3529 3 FE1 1s -0.0992 -0.7424 -0.0315 0.1655 -0.1266 -0.3374 -0.4777 -0.2865 0.3540 0.5599 4 FE1 1s -0.0137 0.5771 0.0285 -0.2807 0.2599 0.1707 0.1065 0.8234 -0.3936 -1.3857 5 FE1 1s 0.0325 -0.6762 0.1995 1.5004 -2.0302 -0.8285 0.5772 1.5135 -1.1048 -1.8375 6 FE1 1s 0.0174 -0.0401 -0.0078 0.0373 0.0899 -0.0677 0.0111 -0.0654 0.0116 -0.0224 7 FE1 2px 0.0091 -0.0270 -0.0035 -0.0002 0.0039 -0.0075 -0.0053 0.0065 -0.0086 0.0019 8 FE1 2px 0.1096 -0.3155 -0.0356 -0.0034 0.0606 -0.1324 -0.0803 0.1359 -0.1571 0.0363 9 FE1 2px -0.1482 0.4144 0.0714 0.0185 -0.1318 0.2328 0.1314 -0.2913 0.2951 -0.0653 10 FE1 2px 0.1599 -0.2279 -0.3654 -0.1757 0.6795 -0.3197 0.1634 1.7445 -0.6613 0.0992 11 FE1 2px -0.0026 0.0320 -0.0390 0.0325 -0.1440 -0.1143 -0.0591 0.1017 -0.1654 -0.0071 12 FE1 2pz -0.0017 0.0317 0.0009 -0.0039 -0.0006 0.0057 -0.0030 -0.0008 0.0036 0.0012 13 FE1 2pz -0.0074 0.3827 0.0105 -0.0548 0.0006 0.0977 -0.0428 -0.0119 0.0692 0.0486 14 FE1 2pz 0.0171 -0.5403 -0.0129 0.0838 -0.0193 -0.1560 0.0848 0.0571 -0.1504 -0.1320 15 FE1 2pz -0.1233 0.8960 -0.0670 -0.4789 0.6952 0.0717 -0.3373 -1.1125 0.7317 1.6761 16 FE1 2pz -0.0406 0.0127 -0.0285 -0.3223 0.1554 0.1558 -0.2678 -0.1574 0.1585 0.2271 17 FE1 3d0 0.0125 0.0442 -0.0046 -0.0578 0.0507 -0.0004 -0.0022 -0.0755 0.0334 0.0772 18 FE1 3d0 -0.0328 -0.1144 0.0230 0.2176 -0.2081 -0.0113 0.0469 0.3463 -0.1462 -0.3779 19 FE1 3d0 0.1716 -0.2382 -0.0310 -0.2469 0.4224 0.3286 0.0802 -0.4750 0.1312 0.2537 20 FE1 3d1+ -0.0116 0.0548 -0.0228 -0.0600 0.1805 0.0246 0.0398 0.0854 -0.0024 0.0083 21 FE1 3d1+ 0.0371 -0.1621 0.0939 0.2438 -0.7840 0.0264 -0.2051 -0.4211 -0.0723 -0.0168 22 FE1 3d1+ -0.0543 0.1220 0.0680 -0.2418 0.7286 0.2956 0.0944 -0.4717 0.2840 0.0845 23 FE1 3d2+ 0.0208 -0.0946 0.0229 0.0335 -0.0819 0.0154 0.0040 0.0255 0.0131 0.0897 24 FE1 3d2+ -0.0632 0.2670 -0.0855 -0.1385 0.3910 -0.1387 0.0088 -0.0221 -0.0180 -0.3335 25 FE1 3d2+ 0.0352 -0.1985 -0.0619 0.0951 -0.2294 0.1712 0.0962 0.9020 -0.1040 0.9760 26 FE1 4f0 0.6872 0.3235 -0.0002 -0.0703 -0.0263 0.0302 -0.0425 0.0253 -0.0047 -0.0043 27 FE1 4f1+ -0.1784 0.2090 -0.0085 -0.0208 0.0843 -0.0412 0.0359 0.0549 0.0362 -0.0131 28 FE1 4f2+ 0.1591 -0.4059 0.0303 0.0450 -0.1024 -0.0049 -0.0371 -0.1068 -0.0065 -0.0264 29 FE1 4f3+ -0.6388 0.0372 -0.0016 -0.0090 -0.0282 0.0207 0.0110 0.0448 -0.0297 -0.0393 30 FE2 1s -0.0877 0.0796 0.0048 -0.0578 -0.0434 -0.0197 -0.0445 -0.0534 0.0019 0.0861 31 FE2 1s -0.4039 0.3594 0.0245 -0.2943 -0.2104 -0.0898 -0.2638 -0.2887 0.0165 0.4693 32 FE2 1s 0.4445 -0.3637 -0.0344 0.4123 0.2475 0.0549 0.5136 0.3998 -0.0667 -0.6553 33 FE2 1s -0.6357 0.5688 0.1060 -0.4789 -0.7603 -0.4582 -1.5505 -0.2879 0.2849 0.8674 34 FE2 1s 0.1874 0.1787 -0.2267 -1.4193 1.7939 1.0339 -0.9019 -1.3859 1.0695 1.8969 35 FE2 1s -0.0142 0.0147 -0.0222 -0.0722 0.1745 0.0840 0.0872 -0.0459 0.0258 0.0364 36 FE2 2px 0.0032 -0.0128 -0.0040 0.0006 -0.0020 0.0022 -0.0001 -0.0078 0.0027 0.0003 37 FE2 2px 0.0415 -0.1615 0.0639 0.0071 0.0062 0.0423 -0.0124 -0.1212 0.0168 0.0271 38 FE2 2px -0.0564 0.2248 -0.1577 -0.0155 -0.0042 -0.0660 0.0137 0.2516 -0.0502 -0.0400 39 FE2 2px 0.0124 -0.1590 0.7142 -0.0204 0.2684 0.1368 0.4164 -1.2467 1.1154 -0.1203 40 FE2 2px -0.0204 0.1094 0.0482 0.0373 -0.1364 0.0579 -0.0105 -0.1197 -0.0401 -0.0058 41 FE2 2pz 0.0057 -0.0083 -0.0023 0.0034 0.0085 0.0020 -0.0024 -0.0040 0.0002 0.0048 42 FE2 2pz 0.0711 -0.1134 -0.0252 -0.0764 0.0747 0.0194 -0.0188 -0.0598 -0.0076 0.0720 43 FE2 2pz -0.0937 0.1644 0.0352 0.1857 -0.1170 -0.0523 0.0825 0.1362 -0.0020 -0.1724 44 FE2 2pz -0.0565 -0.1008 -0.0648 -0.9880 0.3982 0.4274 -1.5954 -0.7808 0.5704 1.1887 45 FE2 2pz 0.0113 0.1494 -0.0788 -0.3442 0.6792 0.2941 0.0189 -0.4018 0.2629 0.5083 46 FE2 3d0 -0.0112 -0.0105 0.0027 0.0476 -0.0057 -0.0398 0.0922 0.0263 -0.0338 -0.0435 47 FE2 3d0 0.0131 0.0767 -0.0107 -0.1979 0.0316 0.1687 -0.4279 -0.1451 0.1902 0.2311 48 FE2 3d0 0.0195 -0.0633 -0.0039 -0.0196 0.0222 -0.2734 0.2604 0.1016 -0.3091 0.0325 49 FE2 3d1+ 0.0002 -0.0239 -0.0535 -0.0107 0.0215 0.0070 -0.0329 0.0768 -0.0573 -0.0146 50 FE2 3d1+ -0.0092 0.0809 0.2135 0.0160 0.0036 -0.0440 0.2023 -0.2847 0.3777 0.0255 51 FE2 3d1+ -0.0475 0.1702 0.2576 0.0414 -0.0413 -0.1544 0.2691 -0.2362 0.3288 -0.1472 52 FE2 3d2+ 0.0064 -0.0380 -0.0166 -0.0175 0.0487 0.0097 -0.0232 0.0353 0.0127 0.0217 53 FE2 3d2+ -0.0271 0.1359 0.0751 0.0536 -0.1425 -0.0428 0.1287 -0.1128 0.0157 -0.0934 54 FE2 3d2+ 0.0025 -0.1337 0.2108 0.0141 -0.0112 0.1934 -0.0523 -0.5356 0.6529 0.2072 55 FE2 4f0 -0.0116 -0.0275 0.0606 -0.6109 -0.1796 -0.0574 0.0843 0.0049 -0.0062 0.0104 56 FE2 4f1+ 0.0058 -0.0190 -0.3414 -0.0305 -0.0310 -0.0323 0.0705 -0.0141 0.0926 -0.0205 57 FE2 4f2+ 0.0098 -0.0231 -0.8716 -0.0335 -0.1531 -0.0023 0.0819 -0.0695 0.1449 0.0199 58 FE2 4f3+ 0.0252 0.0671 -0.0740 0.6707 0.2335 0.0642 -0.1027 -0.0471 0.0208 0.0485 59 H1 1s 0.0110 -0.0205 0.0087 0.0278 -0.0336 0.0074 0.2620 -0.4591 -0.9464 0.2818 60 H1 1s 0.0024 0.1482 -0.1779 0.0582 0.1039 0.0631 -0.0726 -0.3884 -0.5102 0.1820 61 H23 1s -0.0123 0.1109 0.0118 0.0306 -0.0008 -0.3088 0.7809 -0.1621 0.2940 0.5645 62 H23 1s 0.1298 -0.1902 0.1056 0.1852 0.5354 0.0368 2.0655 -0.1119 0.5627 -0.0767 63 O1 1s 0.0513 -0.1470 -0.0742 0.2272 -0.2986 -0.0080 -0.0559 -0.0339 0.1765 -0.1136 64 O1 1s 0.0411 -0.1008 -0.2076 0.4012 -0.4097 -0.0033 -0.0207 -0.1337 0.3115 -0.2791 65 O1 2px 0.0171 -0.0274 -0.0443 0.0563 -0.0213 -0.0198 0.0071 -0.2031 -0.3003 0.0808 66 O1 2px -0.0490 0.0548 0.1839 -0.3040 0.2123 0.0380 -0.1589 0.7884 1.2059 -0.4088 67 O1 2px -0.0505 -0.0235 -0.0390 -0.1567 0.2084 -0.1652 -0.0419 0.0065 0.2040 -0.4402 68 O1 2pz 0.0286 0.0364 -0.0837 -0.0306 0.0853 -0.0294 0.0488 0.3009 -0.1765 -0.0305 69 O1 2pz -0.0926 -0.0714 0.3368 0.0695 -0.3614 0.1299 -0.1906 -1.1726 0.6871 0.2155 70 O1 2pz 0.0419 -0.0377 0.1045 -0.1655 0.2543 0.3266 -0.1696 -0.8847 0.4928 0.1753 71 O1 3d0 0.0219 -0.0832 -0.0397 -0.0078 -0.0917 0.0400 0.0033 -0.1841 -0.3632 0.0506 72 O1 3d1+ -0.0067 0.1537 -0.0846 -0.1187 0.2787 -0.0205 0.0496 0.2644 -0.1318 -0.1396 73 O1 3d2+ 0.0478 -0.1410 0.0508 0.0501 -0.1193 -0.0420 -0.1275 0.2759 0.5102 -0.1487 74 O23 1s -0.0496 0.4783 0.0881 0.2289 0.2139 -0.6144 -0.1132 0.1881 0.1865 0.0478 75 O23 1s -0.0578 0.7523 0.2291 0.5572 0.2563 -1.1504 -0.1408 0.3838 0.3564 0.2085 76 O23 2px 0.0365 -0.0758 0.0468 -0.0454 -0.0290 -0.1548 -0.2988 -0.0195 -0.1007 -0.2476 77 O23 2px -0.0582 0.2108 -0.0717 0.2037 0.2428 0.2314 1.2258 -0.0512 0.3939 0.7520 78 O23 2px 0.0266 0.0353 -0.0634 0.0413 0.1193 0.1449 0.2750 -0.1605 0.5201 0.0694 79 O23 2py -0.0277 0.0681 -0.0313 -0.0441 -0.2682 0.2535 -0.5851 0.0640 -0.1850 0.0600 80 O23 2py 0.0762 0.0076 0.1331 0.2821 0.9249 -0.9072 2.4136 -0.2292 0.7878 -0.0061 81 O23 2py 0.0496 0.3779 0.0097 0.0932 0.1110 0.1157 0.4335 -0.0238 0.0143 -0.1009 82 O23 2pz 0.0437 0.1230 0.0979 0.0718 -0.3003 -0.0657 0.1584 -0.0259 0.0194 -0.1360 83 O23 2pz -0.1400 -0.2626 -0.3889 -0.3748 0.9532 0.2226 -0.6645 0.1811 -0.0891 0.6401 84 O23 2pz 0.1120 0.3214 -0.1110 -0.1861 -0.1161 -0.4520 -0.1271 0.3459 0.0060 0.9436 85 O23 3d2- -0.0715 0.1691 -0.1356 -0.0442 0.0380 0.1862 -0.4316 0.0088 -0.1301 -0.2481 86 O23 3d1- -0.0685 0.0476 -0.1252 -0.0666 0.2776 -0.1360 -0.1640 0.1305 -0.0530 0.1272 87 O23 3d0 0.0578 -0.1718 0.0315 -0.0763 0.1028 -0.0733 0.2733 -0.0189 0.1246 0.1818 88 O23 3d1+ -0.0732 0.1150 0.0524 0.0169 -0.0161 0.0308 -0.0372 -0.0266 0.0350 0.1014 89 O23 3d2+ -0.0498 0.1248 -0.0963 0.0343 -0.1403 -0.0422 0.1784 -0.1182 0.0405 0.0551 90 N12 1s -0.0039 0.0282 0.0015 0.0057 -0.0310 0.0000 -0.0082 0.0191 0.0036 0.0122 91 N12 2px 0.0153 -0.0487 -0.0116 -0.0212 0.0644 0.0585 0.0522 0.4168 -0.1207 0.2497 92 N12 2px 0.0074 0.2087 0.0099 -0.0263 -0.1181 0.0698 -0.0148 0.0164 -0.0158 0.1395 93 N12 2py 0.0236 -0.0246 0.0023 -0.0268 0.0296 -0.0658 -0.0284 -0.1120 -0.0420 -0.3786 94 N12 2py 0.0418 0.2909 -0.0338 -0.1991 0.3019 0.2035 -0.0019 0.0429 0.0969 0.3220 95 N12 2pz 0.0125 0.0122 -0.0015 -0.0225 0.0575 0.0233 -0.0061 -0.2033 0.0675 0.1861 96 N12 2pz -0.0353 0.3855 -0.0003 0.0691 -0.1462 -0.1684 -0.0149 0.1756 0.0091 0.0655 97 N3 1s 0.0022 -0.0282 -0.0072 -0.0228 0.0827 -0.0879 -0.0299 -0.0109 -0.0055 -0.0103 98 N3 2px 0.0042 -0.0328 -0.0183 -0.0308 0.1267 -0.2586 -0.0941 -0.0334 0.0008 0.0485 99 N3 2px 0.0118 -0.1487 -0.0012 0.1278 -0.2095 0.3087 0.1670 0.2561 -0.0819 -0.1549 100 N3 2pz -0.0119 0.1120 0.0280 0.0361 -0.1836 0.4706 0.1831 0.0471 0.0351 -0.0781 101 N3 2pz -0.0523 0.1874 -0.0085 -0.0509 0.2021 -0.7532 -0.2703 -0.0616 0.0192 0.2284 102 N45 1s -0.0060 0.0147 0.0049 -0.0059 -0.0192 0.0027 -0.0170 0.0018 0.0080 0.0090 103 N45 2px -0.0056 -0.0253 0.0342 -0.0092 0.0048 0.0213 -0.0258 -0.1414 0.1983 0.1026 104 N45 2px -0.0626 0.1376 0.0096 0.0486 -0.0522 -0.1441 0.1245 0.0944 -0.0536 -0.1156 105 N45 2py -0.0111 -0.0485 -0.0279 -0.0279 0.0376 0.0302 -0.1089 0.0129 -0.0894 -0.0428 106 N45 2py -0.0656 0.0270 0.0972 0.1020 -0.1605 -0.1016 0.1173 -0.0067 0.0495 -0.0783 107 N45 2pz 0.0035 0.0144 0.0182 -0.0252 0.0057 0.0282 -0.1101 -0.0722 0.1276 0.0086 108 N45 2pz 0.0917 -0.1324 -0.0693 -0.0444 0.0733 -0.0706 0.0116 0.0460 -0.1733 -0.0155 109 N6 1s -0.0010 0.0060 -0.0033 -0.0056 -0.0052 0.0011 -0.0070 0.0044 -0.0068 -0.0044 110 N6 2px 0.0189 -0.0147 -0.0087 0.0096 -0.0096 -0.0592 0.0823 0.0314 -0.0503 -0.0898 111 N6 2px 0.0618 -0.1395 0.0553 -0.0540 0.1228 0.0645 -0.0174 -0.1768 0.2424 0.0126 112 N6 2pz 0.0084 -0.0316 -0.0310 -0.0314 0.0396 0.1003 -0.1622 -0.0122 -0.0384 0.1107 113 N6 2pz 0.0495 -0.1204 0.0528 -0.0180 0.0650 -0.0196 0.0419 -0.0335 0.0470 0.0794 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 1 FE1 1s -0.1055 -0.0836 -0.0790 -0.1640 0.0378 0.0466 0.0898 0.0857 -0.0138 0.1027 2 FE1 1s -0.5890 -0.4733 -0.4335 -0.9263 0.2173 0.2687 0.5133 0.5267 -0.0795 0.6454 3 FE1 1s 0.8940 0.7337 0.5953 1.3671 -0.3354 -0.3785 -0.6800 -0.8157 0.0694 -1.1040 4 FE1 1s -1.9716 -1.2330 -0.6817 -3.0505 0.9403 0.9469 2.5802 1.8616 -1.0994 2.3386 5 FE1 1s -1.7206 -0.1578 -1.2260 -0.9999 0.7529 2.0750 -1.3856 -3.2914 -0.2592 0.0884 6 FE1 1s -0.1462 0.0819 -0.1600 -0.3109 0.1754 0.2789 0.1416 -0.2262 -0.1520 0.1928 7 FE1 2px 0.0008 0.0004 -0.0015 0.0029 -0.0011 0.0007 0.0001 0.0008 0.0054 -0.0024 8 FE1 2px 0.0019 -0.0112 0.0180 0.1114 -0.0221 0.1311 -0.0741 -0.0771 -0.1127 0.0233 9 FE1 2px -0.0231 0.0266 -0.0534 -0.2257 0.0378 -0.2509 0.1324 0.1955 0.2243 -0.0524 10 FE1 2px 0.6214 -0.3020 0.4270 0.9768 0.1552 0.5380 -0.2893 -1.1212 -0.9137 0.4814 11 FE1 2px 0.0786 -0.0895 -0.0589 0.2156 0.1123 0.3230 -0.0933 0.2791 -0.5751 -0.0593 12 FE1 2pz 0.0037 0.0017 0.0036 0.0035 -0.0009 -0.0010 0.0000 -0.0001 -0.0014 0.0050 13 FE1 2pz 0.0761 0.0456 0.0766 0.0739 0.0082 -0.0738 0.0252 0.0207 0.0043 -0.1479 14 FE1 2pz -0.1988 -0.1387 -0.1760 -0.2166 0.0101 0.1592 -0.0555 -0.0125 0.0247 0.3897 15 FE1 2pz 1.8040 0.8260 0.9342 1.8456 -0.6538 -1.1252 -0.3587 0.3485 0.2390 -2.7072 16 FE1 2pz 0.6167 -0.3063 0.5025 0.5757 -0.5912 -0.6072 0.3180 0.5126 0.0846 -0.1939 17 FE1 3d0 0.0666 0.0597 0.0102 0.0300 0.0037 -0.0033 0.0046 0.0129 0.0125 -0.0108 18 FE1 3d0 -0.3529 -0.1927 -0.0768 -0.1652 0.0303 0.0651 0.0309 -0.0808 -0.1245 0.1057 19 FE1 3d0 -0.1437 0.2829 -0.3975 -0.8257 0.5181 0.4649 0.0395 -0.0850 0.3610 0.9669 20 FE1 3d1+ 0.0031 0.0050 0.0543 0.0071 -0.0161 -0.0086 -0.0347 -0.0304 -0.0038 0.0444 21 FE1 3d1+ -0.0224 0.0422 -0.2789 -0.0001 0.0123 0.1513 0.1811 0.1598 0.0591 -0.2492 22 FE1 3d1+ -0.3553 0.4870 0.0297 -0.8909 -0.3205 -0.2768 -0.8431 0.5786 0.1626 0.2337 23 FE1 3d2+ -0.0044 0.0412 -0.0049 -0.0481 -0.0105 0.0096 0.0096 0.0217 0.0109 0.0126 24 FE1 3d2+ 0.0148 -0.1957 0.0737 0.1901 0.0735 -0.0958 -0.0411 -0.1117 -0.0604 -0.0250 25 FE1 3d2+ 0.1439 0.4281 -0.0657 -0.4801 -0.1430 0.2390 -0.2271 -0.1477 -0.0670 0.2721 26 FE1 4f0 0.0212 -0.0708 0.0257 0.0015 -0.0301 -0.0221 -0.0131 0.0438 0.0268 0.0365 27 FE1 4f1+ 0.0187 -0.0335 0.0396 0.0092 0.0224 -0.0169 0.0163 -0.0324 -0.0056 0.0043 28 FE1 4f2+ -0.0076 0.0200 -0.0428 -0.0142 -0.0077 0.0184 -0.0025 0.0504 0.0101 -0.0087 29 FE1 4f3+ -0.0372 -0.0551 -0.0222 -0.0394 0.0026 0.0074 -0.0223 0.0117 0.0276 0.0612 30 FE2 1s 0.1206 -0.0936 0.0791 0.0812 -0.0856 -0.0727 -0.0415 0.1052 0.0553 0.0227 31 FE2 1s 0.6672 -0.5272 0.4460 0.4486 -0.4801 -0.4292 -0.2502 0.6495 0.3467 0.1449 32 FE2 1s -0.9657 0.7953 -0.6716 -0.5956 0.6557 0.6314 0.4172 -1.0124 -0.6012 -0.2432 33 FE2 1s 1.9403 -1.5184 2.0895 1.7173 -1.4951 -1.7432 -0.1144 2.5015 0.4972 0.4746 34 FE2 1s 1.7257 0.3374 0.7606 1.0953 -0.5581 -1.7197 -0.1763 1.4803 1.3225 -0.2232 35 FE2 1s 0.0856 0.0933 0.0645 0.2120 -0.1639 -0.3240 -0.1564 0.1323 0.3215 -0.2523 36 FE2 2px -0.0057 0.0018 0.0025 -0.0032 -0.0016 0.0037 -0.0009 0.0005 0.0006 0.0007 37 FE2 2px -0.1251 0.0419 0.0487 -0.0851 -0.0543 -0.0820 -0.0032 -0.0387 0.0219 -0.0612 38 FE2 2px 0.2509 -0.0819 -0.1241 0.1792 0.1191 0.1724 -0.0020 0.0996 -0.0454 0.1131 39 FE2 2px -1.1022 0.0945 0.9236 -0.9902 -0.3261 -1.0648 -0.1060 -0.3859 0.2271 -0.2813 40 FE2 2px -0.0060 0.0799 -0.0169 -0.0908 -0.0789 -0.4213 0.0189 0.0140 -0.0224 -0.2091 41 FE2 2pz 0.0057 -0.0046 0.0010 0.0013 -0.0017 0.0003 -0.0022 -0.0005 0.0010 0.0003 42 FE2 2pz 0.1019 -0.0559 0.0151 0.0486 -0.0779 -0.0534 -0.0639 0.0819 0.0993 -0.0024 43 FE2 2pz -0.2378 0.1430 -0.0610 -0.1042 0.1597 0.1348 0.1678 -0.2087 -0.2625 -0.0083 44 FE2 2pz 1.7966 -0.8094 1.2307 1.0551 -0.8161 -1.2566 -0.9318 1.4156 1.5134 -0.5681 45 FE2 2pz 0.3298 0.4498 0.0981 0.3818 -0.0460 -0.7209 -0.4855 0.5369 0.8819 -0.4253 46 FE2 3d0 -0.0676 0.0438 -0.0416 -0.0029 0.0076 -0.0036 -0.0085 0.0133 0.0014 0.0179 47 FE2 3d0 0.3595 -0.1346 0.2399 0.0927 -0.0524 -0.0252 0.0346 -0.0281 0.0020 -0.1695 48 FE2 3d0 -0.0585 -0.0178 -0.0516 0.4711 -0.2181 -0.7992 -1.0876 0.4262 0.9727 -0.0488 49 FE2 3d1+ 0.1176 0.0101 -0.0877 0.0232 0.0730 0.1349 -0.0490 0.0583 0.0451 -0.0912 50 FE2 3d1+ -0.4582 -0.1073 0.4106 -0.1000 -0.2421 -0.6030 0.1931 -0.2525 -0.2289 0.4399 51 FE2 3d1+ 0.2008 0.4681 0.5567 -0.8850 -0.0636 0.4278 -0.2921 -0.2189 0.4988 -0.5931 52 FE2 3d2+ -0.0084 -0.0516 -0.0698 0.1007 0.0643 0.1005 -0.0173 0.0533 0.0359 -0.0442 53 FE2 3d2+ 0.0561 0.1769 0.3221 -0.4113 -0.2242 -0.4134 0.0611 -0.2414 -0.1576 0.1937 54 FE2 3d2+ -0.9525 -0.4839 -0.2424 0.6826 0.0432 0.1945 0.0926 0.2573 0.0448 0.0268 55 FE2 4f0 -0.0075 0.1022 -0.0081 0.0613 0.0118 -0.0219 -0.0076 -0.0370 -0.0179 -0.0534 56 FE2 4f1+ -0.0117 -0.0095 0.0857 -0.0508 -0.0011 -0.0213 -0.0076 -0.0236 -0.0023 0.0067 57 FE2 4f2+ -0.1177 -0.0207 0.1138 -0.0309 -0.0195 -0.0217 -0.0042 -0.0425 -0.0212 0.0089 58 FE2 4f3+ 0.0645 -0.0914 0.0235 -0.0183 -0.0233 -0.0067 -0.0401 0.0416 0.0562 0.0219 59 H1 1s -0.0953 -0.2561 0.5195 -0.0322 0.3239 0.1619 0.0061 -0.2789 0.0876 -0.1250 60 H1 1s -0.1923 0.8510 -1.2489 0.3924 -1.7378 0.4238 0.1025 -0.0023 -0.4443 -0.5279 61 H23 1s 0.4086 -0.6942 -0.8603 -0.2456 -0.1394 -0.0430 -0.3911 -0.6995 0.1157 -0.0261 62 H23 1s 0.6124 0.2956 0.4916 0.7656 0.2568 0.0823 0.9198 0.7927 -0.9834 -1.0256 63 O1 1s 0.3070 0.4953 -0.3664 0.2377 0.8114 -0.0492 0.0398 0.3912 -0.2249 -0.5168 64 O1 1s 0.6291 0.9162 -0.6360 0.4456 1.6690 -0.2235 0.1261 0.7922 -0.5174 -1.0329 65 O1 2px -0.0316 0.2516 -0.2664 0.1195 -0.3223 0.1624 0.0804 -0.0517 -0.0913 -0.2018 66 O1 2px 0.0376 -0.9722 0.9300 -0.5578 0.8351 -0.7588 -0.3266 0.2634 0.4272 1.1223 67 O1 2px 0.2444 -0.2763 0.3057 -0.2658 0.1986 -0.3558 0.3624 0.3575 0.2525 0.6187 68 O1 2pz 0.0344 -0.0224 -0.0833 0.0602 0.0225 -0.1460 0.0125 -0.0305 0.0553 0.0443 69 O1 2pz -0.0734 0.1178 0.4203 -0.1974 -0.2334 0.1422 -0.0629 0.1617 -0.0345 -0.2790 70 O1 2pz -0.2321 -0.2069 0.0265 0.2301 -0.1297 -1.6398 0.6804 0.2724 0.6666 0.2193 71 O1 3d0 0.0299 -0.0714 0.0039 -0.0160 0.0350 0.1152 -0.0282 -0.0169 0.1473 -0.0268 72 O1 3d1+ -0.0322 -0.0539 -0.1642 0.0071 0.1804 0.3428 -0.0076 -0.0163 -0.0932 0.0463 73 O1 3d2+ 0.1311 0.1497 -0.2065 0.0466 0.0561 0.0485 -0.0044 0.0086 0.0454 -0.0934 74 O23 1s -0.5966 1.2289 0.7364 0.3908 0.0050 -0.1413 0.3059 -1.4400 -0.6628 -0.5712 75 O23 1s -1.1170 2.4269 1.3628 0.8402 -0.1032 -0.0937 0.7100 -3.4042 -1.4355 -1.4171 76 O23 2px 0.0720 -0.0373 0.1139 -0.0768 -0.0727 0.1003 0.1204 -0.0988 0.3524 0.2223 77 O23 2px -0.1072 0.2836 -0.4166 0.3624 0.1234 -0.3257 -0.2286 -0.0104 -1.3368 -0.9527 78 O23 2px 0.1668 0.1703 -0.4524 0.2293 0.0246 0.5123 0.4077 -0.3586 1.2436 0.4443 79 O23 2py -0.2198 -0.0905 -0.1145 -0.1581 0.0346 -0.0045 -0.2925 0.2513 0.1087 0.1394 80 O23 2py 0.7414 0.5361 0.3776 0.7188 -0.1563 -0.0687 1.0469 -1.5442 -0.8628 -0.9917 81 O23 2py 0.2581 0.1442 -0.0727 -0.0185 0.4258 -0.1733 -0.8183 -0.4329 -0.5659 -1.3626 82 O23 2pz -0.2051 -0.0280 0.0249 0.0047 -0.0696 0.0217 -0.0219 0.0531 -0.0945 0.2012 83 O23 2pz 1.1459 0.0448 0.0820 0.4898 0.1313 -0.0892 -0.1550 -0.1507 0.4357 -0.8990 84 O23 2pz 1.1007 0.1960 0.6332 0.5214 -0.2759 0.8956 -0.0367 0.8045 -1.1118 1.8201 85 O23 3d2- -0.2169 0.4235 0.2135 0.0889 0.0437 -0.0621 0.0184 0.0738 -0.0337 -0.0071 86 O23 3d1- 0.3333 -0.1081 0.0981 0.4931 -0.0441 0.0536 -0.2167 0.0901 0.0420 -0.1116 87 O23 3d0 0.0614 -0.3076 -0.1841 -0.1174 -0.0410 -0.0577 -0.2347 -0.1493 0.0748 0.0961 88 O23 3d1+ 0.1904 0.0330 0.1044 0.0985 -0.0745 -0.0387 -0.1166 0.0464 0.0683 -0.0703 89 O23 3d2+ 0.2347 -0.2216 -0.3543 -0.0812 0.0033 0.0314 -0.0061 0.1702 0.0995 0.0402 90 N12 1s -0.0153 -0.0049 -0.0149 -0.0180 0.0053 0.0157 -0.0028 0.0086 0.0074 -0.0064 91 N12 2px -0.0681 -0.0302 0.1856 -0.0946 -0.2442 0.1034 0.2568 0.1446 0.2899 -0.2026 92 N12 2px 0.0758 -0.0787 0.1035 0.0297 0.0005 0.2956 0.6437 0.2369 0.1875 -0.2151 93 N12 2py -0.0601 -0.2935 -0.0815 0.0576 -0.0662 -0.2084 -0.1717 -0.1091 -0.1666 -0.4211 94 N12 2py 0.0517 0.0786 -0.0736 -0.4401 0.0324 -0.1258 -0.0292 0.1418 -0.0911 -0.0902 95 N12 2pz 0.1168 0.3081 -0.0056 0.0773 0.1687 0.1263 -0.1387 0.0146 -0.0457 0.5613 96 N12 2pz 0.0249 0.0295 0.0577 0.3164 0.1773 0.0337 0.3215 0.1327 -0.1096 0.3192 97 N3 1s -0.0384 -0.0125 0.0022 -0.0375 0.0062 -0.0159 -0.0206 0.0408 -0.0134 0.0270 98 N3 2px -0.0540 -0.0077 -0.0136 -0.0671 0.0368 -0.0340 0.0267 0.0843 -0.0078 -0.0276 99 N3 2px 0.1163 0.0741 0.0334 0.1679 -0.1329 0.0125 -0.0992 -0.3258 0.0774 -0.0265 100 N3 2pz 0.1046 0.0082 0.0240 0.0972 -0.0456 0.0223 0.0491 -0.1281 0.0674 -0.0376 101 N3 2pz -0.3027 -0.0111 -0.0658 -0.4831 0.0497 -0.2414 -0.0139 0.6806 -0.1723 -0.0687 102 N45 1s 0.0146 -0.0097 0.0027 0.0071 -0.0101 -0.0020 -0.0152 0.0010 0.0025 0.0088 103 N45 2px -0.3095 -0.1947 0.2002 0.1083 -0.1651 0.3628 0.0399 -0.0129 0.1625 -0.0587 104 N45 2px 0.0354 0.0657 0.2109 -0.1428 -0.1402 0.2353 -0.1424 0.0151 0.4955 -0.2472 105 N45 2py 0.3679 -0.0353 0.0283 -0.3237 -0.0772 -0.0428 0.0004 -0.0988 -0.4559 0.0599 106 N45 2py -0.2503 -0.2489 -0.0255 0.1750 -0.1226 -0.0857 -0.2675 0.2352 -0.2688 0.1336 107 N45 2pz 0.2058 -0.1459 0.2488 -0.2659 -0.2283 0.2623 -0.0666 -0.0538 -0.2940 -0.0498 108 N45 2pz -0.0114 -0.2289 -0.0967 0.0802 -0.1918 -0.2052 -0.1606 0.0573 -0.2643 0.2550 109 N6 1s 0.0129 -0.0063 0.0105 0.0069 -0.0058 -0.0052 -0.0117 0.0081 0.0084 -0.0121 110 N6 2px 0.0257 0.1369 0.0706 -0.0953 -0.0650 -0.0142 -0.2219 0.1697 0.0756 -0.0522 111 N6 2px -0.1001 0.0074 0.0734 -0.0986 0.0208 0.2875 -0.0999 0.0306 0.0586 -0.2303 112 N6 2pz 0.0237 -0.1523 -0.1383 0.1705 0.0893 -0.1322 0.3024 -0.1826 -0.1166 0.1181 113 N6 2pz -0.0501 -0.0270 -0.0002 -0.0491 0.0348 0.0184 0.0837 -0.2093 0.1583 0.0475 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.0336 -0.0445 0.0427 -0.0166 -0.0445 -0.0303 -0.0372 0.0272 0.0217 0.0068 2 FE1 1s -0.2119 -0.2840 0.2728 -0.1150 -0.2979 -0.2134 -0.2634 0.2341 0.1753 0.0382 3 FE1 1s 0.3482 0.4119 -0.4531 0.1696 0.4619 0.3469 0.4278 -0.3601 -0.3447 -0.0590 4 FE1 1s -0.6568 -2.1343 1.0716 -1.6418 -1.2697 1.1392 -0.6604 1.8121 1.4886 0.4148 5 FE1 1s 3.5919 -2.6949 -0.6789 3.0563 3.6727 4.7721 0.6589 -15.5269 -1.6697 -3.7450 6 FE1 1s 0.0021 -0.1430 -0.0720 0.0044 0.1331 0.2481 0.0295 -0.6162 0.5661 -0.5802 7 FE1 2px -0.0027 0.0062 -0.0008 -0.0002 0.0028 0.0053 0.0043 -0.0096 0.0044 0.0005 8 FE1 2px 0.0236 -0.1220 -0.0045 0.0423 -0.0321 -0.0602 -0.0243 0.0347 -0.0073 -0.0199 9 FE1 2px -0.0347 0.2902 0.0138 -0.1110 0.0816 0.1487 0.0573 -0.0837 0.0186 0.0455 10 FE1 2px 0.1692 -1.5272 -0.7800 0.7032 -0.2518 -0.8194 -0.6563 0.4648 0.0279 -0.4928 11 FE1 2px 0.1976 -0.0756 0.0424 0.5214 0.2157 -0.2714 -0.3316 0.3411 -0.1836 -0.0696 12 FE1 2pz 0.0002 -0.0006 0.0015 0.0015 0.0039 0.0067 0.0010 -0.0236 0.0255 0.0131 13 FE1 2pz 0.0107 0.0080 -0.0208 -0.0348 -0.0235 -0.0026 0.0075 0.1019 -0.1013 0.0062 14 FE1 2pz -0.0392 -0.0229 0.0668 0.0757 0.0300 -0.0260 -0.0408 -0.2560 0.2803 -0.0171 15 FE1 2pz 0.6708 0.4444 -0.3295 0.2786 0.0154 -0.5474 -0.0134 1.2048 -3.0490 0.4429 16 FE1 2pz -0.5481 0.2963 0.1464 -0.9209 -0.8517 -0.6959 -0.0384 3.4165 -0.3371 2.1506 17 FE1 3d0 0.0018 -0.0134 -0.0043 -0.0107 -0.0119 -0.0523 -0.0208 -0.0018 0.0478 0.0032 18 FE1 3d0 -0.0564 0.0742 0.0150 0.0703 0.0654 0.3372 0.1375 0.0050 -0.2219 -0.0672 19 FE1 3d0 -0.5199 0.0785 0.0216 -0.9955 -0.2669 -2.4182 -0.7593 0.4987 4.1044 0.8755 20 FE1 3d1+ 0.0039 -0.0097 0.0157 -0.0081 0.0470 0.0084 0.0131 -0.0023 -0.0014 0.0292 21 FE1 3d1+ -0.0178 0.0725 -0.0502 -0.0041 -0.3013 -0.0522 -0.0306 -0.0088 0.0098 -0.1535 22 FE1 3d1+ 0.3317 0.8617 1.1845 -1.2787 1.8275 0.5112 0.4693 0.2045 0.0432 -0.3295 23 FE1 3d2+ 0.0041 -0.0041 0.0122 -0.0434 0.0443 -0.0242 0.0392 0.0081 -0.0128 -0.0237 24 FE1 3d2+ -0.0246 0.0346 -0.0892 0.2823 -0.2220 0.1587 -0.2415 -0.0499 0.0747 0.1631 25 FE1 3d2+ -0.1068 -1.0180 0.7366 -1.1517 1.5299 -1.0665 1.1875 0.4829 -0.4433 -0.8145 26 FE1 4f0 0.0033 -0.0213 0.0261 0.0015 -0.0169 0.0061 -0.0073 0.0086 -0.0251 0.0060 27 FE1 4f1+ 0.0016 -0.0268 -0.0171 0.0253 -0.0196 -0.0210 -0.0036 0.0026 0.0010 -0.0150 28 FE1 4f2+ 0.0167 0.0493 0.0003 -0.0340 0.0191 0.0228 0.0042 -0.0011 -0.0039 0.0032 29 FE1 4f3+ -0.0129 0.0050 0.0159 0.0163 -0.0068 -0.0318 -0.0128 -0.0199 0.0203 -0.0023 30 FE2 1s 0.0523 -0.0852 0.0519 -0.0216 -0.0216 0.0012 -0.0379 -0.0487 -0.0162 0.0013 31 FE2 1s 0.3340 -0.5520 0.3362 -0.1478 -0.1448 0.0211 -0.2767 -0.4067 -0.1453 -0.1002 32 FE2 1s -0.5721 0.8799 -0.5198 0.2010 0.2486 0.0119 0.4618 0.6504 0.2796 0.1481 33 FE2 1s 1.1194 -2.7100 1.4074 -1.6011 -0.9572 2.0879 -1.0233 -0.9414 -1.7233 -0.5039 34 FE2 1s -3.5577 4.3659 -0.1806 -1.7541 -3.0686 -6.1867 -0.1327 15.0763 2.1331 4.8754 35 FE2 1s 0.0161 0.1005 0.0550 -0.2839 -0.2723 -0.2405 -0.1843 0.7017 -0.7965 -0.0350 36 FE2 2px 0.0025 -0.0008 -0.0076 0.0004 0.0058 -0.0052 -0.0066 0.0046 -0.0075 -0.0088 37 FE2 2px -0.0226 0.0571 0.1782 0.0058 -0.0812 0.0370 0.0457 -0.0194 0.0211 0.0052 38 FE2 2px 0.0201 -0.1317 -0.3893 -0.0217 0.1816 -0.0787 -0.0948 0.0446 -0.0480 -0.0215 39 FE2 2px 0.2383 1.0328 1.6101 0.1546 -0.6292 0.6660 0.1703 -0.3097 0.2310 0.1929 40 FE2 2px -0.2459 0.1762 0.3131 0.4311 -0.2027 0.2957 0.0148 -0.3770 0.5129 0.4760 41 FE2 2pz 0.0004 -0.0001 0.0001 0.0000 0.0029 0.0073 0.0023 -0.0171 0.0125 -0.0524 42 FE2 2pz 0.0427 -0.0213 0.0259 0.0185 -0.0427 -0.0874 -0.0343 0.0544 -0.0555 0.0583 43 FE2 2pz -0.1255 0.0737 -0.0718 -0.0421 0.1109 0.2252 0.1043 -0.1208 0.1566 -0.1798 44 FE2 2pz 1.1627 -0.8451 0.4731 -0.1365 -0.8678 -0.5102 -0.7470 1.0815 -2.5322 1.0652 45 FE2 2pz -0.4998 1.0238 -0.0347 -0.4204 -0.9023 -1.8134 -0.4584 3.3831 -0.8391 0.2275 46 FE2 3d0 -0.0078 0.0134 0.0117 -0.0041 -0.0057 -0.0295 -0.0357 -0.0371 -0.0321 0.0021 47 FE2 3d0 0.0895 -0.0977 -0.0683 0.0239 0.0184 0.1826 0.2125 0.2662 0.1405 0.0034 48 FE2 3d0 0.3946 0.1454 0.4558 -0.0856 -0.3073 -1.2383 -1.8977 -2.4429 -3.7474 0.2173 49 FE2 3d1+ -0.0798 -0.0056 0.0984 -0.0355 -0.0004 0.0230 0.0132 -0.0078 0.0048 -0.0043 50 FE2 3d1+ 0.4167 0.0672 -0.4596 0.1705 -0.0300 -0.0862 -0.0580 0.0216 -0.0167 0.0535 51 FE2 3d1+ 0.1137 0.6104 2.5271 0.0908 0.9064 0.4935 -0.4718 0.2943 0.2551 -0.1460 52 FE2 3d2+ -0.0603 -0.0034 0.0217 -0.0530 -0.0401 -0.0088 0.0689 -0.0288 -0.0077 0.0061 53 FE2 3d2+ 0.3019 0.0339 -0.0498 0.2837 0.2371 0.0646 -0.4016 0.1605 0.0552 -0.0211 54 FE2 3d2+ -0.2289 0.1938 -0.3561 -0.8580 -1.8037 -0.4409 1.9322 -0.8168 -0.2534 0.3201 55 FE2 4f0 -0.0245 0.0447 -0.0214 -0.0108 0.0090 -0.0072 -0.0012 -0.0016 -0.0351 -0.0118 56 FE2 4f1+ 0.0178 0.0159 0.0400 0.0093 -0.0034 -0.0002 0.0025 0.0019 0.0010 -0.0028 57 FE2 4f2+ 0.0426 0.0236 0.0591 0.0185 -0.0334 -0.0034 0.0033 -0.0033 0.0022 0.0070 58 FE2 4f3+ 0.0397 -0.0202 0.0135 0.0259 -0.0118 -0.0497 -0.0169 -0.0018 -0.0076 0.0162 59 H1 1s -0.0496 -0.0230 0.0148 -0.1212 -0.0402 0.0453 0.4792 0.1059 -0.1115 -0.2324 60 H1 1s -0.1404 0.3270 0.0476 0.7905 0.1862 -0.1358 -0.0731 -0.0376 0.1688 0.5113 61 H23 1s 0.1416 0.0289 -0.3118 -0.2582 -0.1203 0.9078 -0.2185 0.4401 -0.0364 0.0356 62 H23 1s -0.2835 1.1963 -0.2473 2.3068 1.4976 -1.5248 1.5798 -0.7426 0.0348 -0.4760 63 O1 1s -0.2529 0.4199 -0.6122 -0.7080 0.4237 0.4367 -0.2816 -0.0440 -0.0050 0.0956 64 O1 1s -0.4594 0.9780 -1.5630 -1.5153 1.0827 1.1715 -0.5057 0.0149 -0.0645 0.1002 65 O1 2px -0.0815 0.0411 -0.0099 -0.0202 0.0250 0.0455 0.1588 0.0311 -0.0246 -0.0478 66 O1 2px 0.4386 -0.3499 0.1984 0.1573 -0.2469 -0.3261 -0.9015 -0.1916 0.1597 0.2333 67 O1 2px 0.1537 -0.5434 -0.0697 -1.0137 -0.2096 0.4543 -0.7470 -0.0476 -0.0314 -0.2668 68 O1 2pz -0.3542 -0.0625 -0.0313 0.0240 -0.0096 -0.0106 0.0188 0.0383 0.0461 0.0017 69 O1 2pz 1.2722 0.3370 0.2201 -0.1112 0.0063 0.1153 -0.0297 -0.2020 -0.2091 0.0126 70 O1 2pz -2.8080 1.0488 -0.4596 -0.2617 -2.0363 -0.5295 0.9242 2.3441 3.1381 1.4833 71 O1 3d0 -0.0233 0.0692 0.0079 0.0684 0.0150 -0.0398 -0.0110 -0.0151 0.0025 -0.0006 72 O1 3d1+ -0.0414 -0.0546 0.0027 -0.0138 0.0073 -0.0122 0.0032 -0.0177 0.0409 -0.0077 73 O1 3d2+ -0.0382 0.0735 0.0137 0.0616 0.0038 -0.0179 -0.0503 -0.0086 0.0049 -0.0133 74 O23 1s -0.0997 -0.1067 0.1074 -0.6070 -0.3358 -0.0311 -0.0313 0.0471 -0.1305 0.1796 75 O23 1s -0.2626 -0.4178 0.3815 -1.4967 -0.9686 0.3837 0.0875 0.3714 -0.3603 0.3909 76 O23 2px 0.0454 -0.0781 0.1102 -0.0664 -0.0795 -0.0872 -0.0503 -0.0054 -0.0360 0.0421 77 O23 2px -0.1556 0.4601 -0.6228 0.2442 0.4932 0.4601 0.5230 0.1394 0.0465 -0.2250 78 O23 2px -0.0607 0.6798 -1.0200 -0.9619 1.1727 -1.3221 3.0812 -0.3002 -0.9837 -0.8653 79 O23 2py -0.0089 -0.1210 0.0956 -0.1598 -0.1451 -0.0992 -0.1073 -0.0538 0.0353 -0.0388 80 O23 2py 0.0356 0.7244 -0.5822 0.9292 0.6998 0.7183 0.5859 0.4033 -0.1650 0.0811 81 O23 2py 0.0599 1.8451 -0.6628 3.3554 1.0260 -0.1224 -0.2491 0.0616 0.3788 -1.0159 82 O23 2pz -0.0355 0.3145 0.1007 -0.1013 -0.0498 -0.0289 -0.0155 0.1463 0.0401 -0.0412 83 O23 2pz 0.2519 -1.3746 -0.4578 0.3319 0.1963 0.0183 0.0206 -0.5877 -0.3107 0.1861 84 O23 2pz -1.3890 2.1050 0.7230 -1.8286 0.4651 -2.9460 -0.0518 7.8906 5.3423 0.2729 85 O23 3d2- -0.0122 0.1298 -0.1660 -0.0278 0.1488 -0.1492 0.1482 -0.0430 -0.0360 -0.0461 86 O23 3d1- 0.0192 -0.0435 -0.0420 -0.0292 -0.1093 -0.0422 -0.0046 0.0358 -0.0957 0.0357 87 O23 3d0 0.0662 0.0571 -0.0495 0.0624 -0.0006 -0.0718 0.0197 -0.0009 0.0066 -0.0158 88 O23 3d1+ 0.0553 0.0077 0.1478 -0.0717 0.1486 -0.0208 -0.0234 0.0806 -0.0563 -0.0304 89 O23 3d2+ -0.0204 0.0020 -0.1076 -0.2010 0.0731 0.0921 0.0535 0.0058 -0.0310 -0.0050 90 N12 1s 0.0132 0.0489 0.0070 0.0755 0.0730 0.0340 0.0403 -0.1927 0.0561 0.1712 91 N12 2px 0.2988 0.4845 -0.2025 -0.1550 -0.1378 0.2224 -0.1465 -0.1741 0.1684 0.0144 92 N12 2px 0.2110 0.3575 -0.4473 0.2364 -0.8742 -0.2677 -0.6487 0.2647 0.3984 0.3709 93 N12 2py 0.0799 -0.1833 0.0715 -0.1320 0.2798 -0.2247 0.0239 0.0093 0.0110 0.0984 94 N12 2py -0.2097 -0.5094 0.3903 -0.6734 0.4120 -1.0069 0.1308 0.6898 0.6184 -0.1522 95 N12 2pz -0.1803 -0.0278 0.0663 0.2778 -0.0730 0.3000 0.0495 -0.0752 -0.2744 0.0538 96 N12 2pz -0.4682 0.0213 -0.1581 0.6496 -0.6392 0.4512 0.2634 0.6404 -0.7531 -0.4982 97 N3 1s 0.0020 0.0360 0.0215 0.0104 0.0376 0.0251 0.0015 0.0074 -0.0153 0.0350 98 N3 2px -0.0096 0.0488 -0.0119 0.0447 -0.0112 -0.0273 -0.0090 0.0537 0.0371 -0.2058 99 N3 2px 0.0199 -0.1303 -0.0548 -0.0310 0.0126 0.1711 0.1264 -0.1520 -0.1822 -0.9594 100 N3 2pz -0.0042 -0.0916 -0.0355 -0.0454 -0.1069 -0.0681 0.0009 -0.0521 -0.0081 -0.0595 101 N3 2pz -0.0542 0.4559 0.3239 0.0892 0.4698 0.3525 0.2050 0.5810 -0.4705 -0.6255 102 N45 1s -0.0112 0.0442 -0.0683 0.0580 0.0086 -0.1071 -0.0217 0.1447 -0.0408 0.3717 103 N45 2px -0.4988 -0.1506 -0.3086 0.0248 0.4153 0.0592 -0.3865 0.0938 -0.0239 -0.0742 104 N45 2px -0.4609 -0.1205 0.5879 0.1444 0.7037 0.2537 -0.8590 -0.3870 -0.3024 -0.0753 105 N45 2py -0.1237 0.2764 -0.0808 -0.0987 -0.2281 -0.1162 0.1152 -0.1949 -0.0410 0.0763 106 N45 2py -0.0117 0.1238 -0.0381 -0.3852 -0.8153 -0.2964 0.1671 -1.1727 -0.7915 -0.2076 107 N45 2pz -0.4326 0.1423 -0.1204 -0.1557 -0.0394 -0.0649 -0.0989 -0.3666 -0.2228 -0.1604 108 N45 2pz -0.6657 0.4412 -0.5408 -0.1830 -0.4222 -0.7282 -0.5241 -0.0549 -0.5206 0.6904 109 N6 1s -0.0163 0.0314 0.0434 0.0174 -0.0068 -0.0263 0.0545 0.0462 0.0367 0.2648 110 N6 2px 0.0384 -0.1671 -0.2379 0.0535 -0.1050 0.0427 0.0372 0.0250 0.0117 0.0368 111 N6 2px -0.1317 0.0460 -0.0181 -0.1019 -0.3624 0.0587 0.4905 0.4322 0.3299 0.0625 112 N6 2pz 0.0295 0.1624 0.1752 -0.0172 0.1791 -0.0296 -0.1552 -0.0967 -0.0744 -0.1534 113 N6 2pz -0.1217 0.4250 0.7155 -0.1952 0.1695 -0.3009 -0.3433 0.1129 -0.3409 0.2644 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0050 0.0056 0.0003 -0.0047 0.0027 -0.0018 -0.0036 0.0082 -0.0194 -0.0152 2 FE1 1s 0.1049 0.0688 -0.0282 0.0239 0.0446 -0.0308 0.0066 -0.0559 0.0524 0.0439 3 FE1 1s -0.1916 -0.1408 0.0632 -0.0358 -0.0792 0.0641 0.0022 0.1211 -0.1157 -0.1091 4 FE1 1s 0.5075 0.7045 -0.2496 0.0546 0.1849 -0.6574 -0.3153 -1.3349 -0.1801 0.6089 5 FE1 1s -1.9466 -1.0013 0.0928 -2.5090 -4.1794 0.4922 -2.6526 4.8145 -2.2784 3.5544 6 FE1 1s 0.5125 0.0140 0.0751 0.1676 -0.4559 -0.0767 0.1012 0.4466 0.2776 0.1383 7 FE1 2px 0.0004 0.0125 0.0065 -0.0301 -0.0026 -0.0412 0.0150 0.0125 -0.0496 -0.0187 8 FE1 2px -0.0106 -0.0008 -0.0080 0.0072 -0.0020 0.0023 0.0026 -0.0004 -0.0108 0.0002 9 FE1 2px 0.0244 0.0151 0.0308 -0.0513 0.0003 -0.0620 0.0116 0.0196 -0.0434 -0.0290 10 FE1 2px -0.3299 0.0045 -0.2222 0.3624 0.0408 0.0601 0.4021 -0.0837 0.3444 0.1493 11 FE1 2px 0.3565 -0.1667 -0.0735 -0.3798 -0.0286 0.9217 -0.8625 -0.2110 -0.7071 1.2425 12 FE1 2pz -0.0251 0.0279 -0.0038 -0.0305 0.0129 -0.0160 -0.0230 0.0352 -0.0570 0.0462 13 FE1 2pz 0.0220 -0.0227 0.0111 0.0099 0.0033 -0.0022 0.0008 0.0039 -0.0172 0.0099 14 FE1 2pz -0.0727 0.0899 -0.0372 -0.0645 0.0051 -0.0165 -0.0343 0.0307 -0.0197 0.0369 15 FE1 2pz 0.0797 -0.7557 0.1977 0.3020 0.0206 0.2047 0.3525 0.0960 0.4812 -0.3032 16 FE1 2pz -1.2940 -0.0645 0.2928 0.1763 1.7563 -0.1204 1.2136 -0.9580 0.0143 -1.6637 17 FE1 3d0 0.0013 -0.0018 0.0017 0.0021 -0.0038 -0.0007 -0.0041 -0.0060 -0.0064 -0.0003 18 FE1 3d0 -0.0201 0.0071 -0.0208 -0.0436 0.0176 -0.0040 0.0198 0.0574 0.0628 -0.0076 19 FE1 3d0 1.4736 0.6643 0.3200 1.3891 0.2524 0.3497 -0.0451 -1.0922 -1.4706 -0.1588 20 FE1 3d1+ 0.0147 -0.0191 0.0066 0.0021 0.0065 0.0013 -0.0018 -0.0059 0.0085 0.0114 21 FE1 3d1+ -0.0800 0.1206 -0.0200 -0.0144 -0.0302 -0.0299 -0.0191 0.0439 -0.0381 -0.0633 22 FE1 3d1+ -0.4703 -0.2764 0.2202 -0.4122 -0.1384 0.6700 0.5294 -0.1441 -0.1986 -0.2140 23 FE1 3d2+ -0.0153 0.0139 -0.0051 -0.0143 -0.0030 0.0019 0.0050 0.0048 -0.0044 -0.0040 24 FE1 3d2+ 0.1144 -0.0885 0.0249 0.0836 0.0218 -0.0466 -0.0255 -0.0242 0.0210 0.0224 25 FE1 3d2+ -0.6770 0.1284 -0.1209 -0.2676 -0.1426 1.6032 0.1413 -0.3856 0.0594 0.4629 26 FE1 4f0 -0.0169 0.0031 -0.0017 -0.0080 0.0002 -0.0037 0.0023 -0.0001 -0.0015 -0.0013 27 FE1 4f1+ -0.0115 0.0017 -0.0031 0.0115 -0.0016 0.0074 0.0040 -0.0029 -0.0019 0.0008 28 FE1 4f2+ 0.0002 -0.0027 0.0102 0.0042 -0.0002 0.0002 0.0027 -0.0031 -0.0033 0.0028 29 FE1 4f3+ 0.0008 0.0033 0.0001 0.0032 -0.0025 0.0045 0.0018 0.0023 -0.0056 -0.0056 30 FE2 1s -0.0083 -0.0014 -0.0006 -0.0041 0.0157 0.0051 0.0008 -0.0040 -0.0020 -0.0179 31 FE2 1s 0.0115 -0.0236 0.0158 -0.0124 -0.1441 -0.0402 -0.0181 -0.0074 0.0002 0.0300 32 FE2 1s 0.0128 0.0472 -0.0179 0.0340 0.2793 0.0895 0.0497 0.0333 -0.0015 -0.0757 33 FE2 1s -0.6446 0.1739 -0.2057 -0.7417 -0.8221 -0.6920 -0.4465 -0.1190 -0.0706 1.1645 34 FE2 1s 0.5397 0.9484 -0.2438 1.8498 5.3302 -0.0724 1.7986 -4.8533 0.6546 -2.9962 35 FE2 1s 0.0923 -0.0809 0.1106 0.2110 0.1129 -0.1934 0.6050 -0.3099 0.4514 -0.6473 36 FE2 2px 0.0095 0.0148 0.0030 -0.0078 -0.0044 -0.0248 0.0387 -0.0200 0.0099 0.0332 37 FE2 2px -0.0070 -0.0022 0.0110 -0.0013 0.0001 -0.0002 0.0006 -0.0014 0.0011 0.0135 38 FE2 2px 0.0203 0.0198 -0.0261 -0.0023 -0.0054 -0.0313 0.0482 -0.0246 0.0097 0.0051 39 FE2 2px -0.0706 -0.1145 0.4432 0.0757 0.0731 -0.1903 0.1052 0.1743 -0.0022 -0.1813 40 FE2 2px -0.2102 -0.4823 -0.6107 0.0615 0.1117 -0.2356 -0.4482 -0.1943 0.0367 -0.0174 41 FE2 2pz 0.0541 -0.0050 0.0007 0.0167 -0.0436 0.0162 0.0106 0.0660 0.0602 0.0170 42 FE2 2pz -0.0466 -0.0004 -0.0021 -0.0052 -0.0112 -0.0036 -0.0007 -0.0007 0.0175 0.0024 43 FE2 2pz 0.1645 0.0010 0.0110 0.0337 -0.0148 0.0324 0.0197 0.0954 0.0251 0.0186 44 FE2 2pz -1.4219 -0.1299 -0.1778 -0.5491 0.1890 -0.3744 -0.0804 -0.5967 -0.0167 0.0939 45 FE2 2pz 0.7679 -0.2166 -0.1636 0.6966 0.3555 -0.3887 0.6504 -1.6209 1.1334 -0.9166 46 FE2 3d0 -0.0118 0.0019 -0.0044 -0.0055 0.0112 -0.0015 -0.0021 -0.0004 -0.0009 0.0035 47 FE2 3d0 0.0602 -0.0218 0.0249 0.0337 -0.0370 -0.0020 0.0050 -0.0471 0.0125 -0.0531 48 FE2 3d0 -1.3758 -0.2693 -0.0410 -0.6430 -0.3293 0.1591 0.2813 1.7868 -0.0127 1.2241 49 FE2 3d1+ -0.0095 0.0112 0.0246 -0.0085 -0.0023 0.0068 -0.0038 -0.0026 0.0062 -0.0053 50 FE2 3d1+ 0.0599 -0.0785 -0.1356 0.0675 0.0216 -0.0637 0.0054 0.0285 -0.0276 0.0243 51 FE2 3d1+ -0.0652 0.0416 0.3188 -0.8834 -0.1429 0.6629 0.5315 -0.3337 -0.2802 0.0159 52 FE2 3d2+ -0.0010 0.0100 0.0181 -0.0055 0.0004 -0.0006 -0.0050 -0.0033 0.0060 -0.0033 53 FE2 3d2+ 0.0093 -0.0649 -0.1122 0.0096 -0.0005 0.0076 0.0587 0.0084 -0.0470 0.0224 54 FE2 3d2+ -0.0721 0.1302 0.4315 0.6113 0.1721 -0.3658 -1.3351 0.4260 0.4068 -0.1944 55 FE2 4f0 0.0056 -0.0086 -0.0007 0.0030 -0.0027 0.0035 -0.0002 0.0043 0.0055 -0.0010 56 FE2 4f1+ -0.0077 -0.0004 0.0140 0.0134 0.0022 -0.0043 -0.0099 0.0040 0.0029 -0.0009 57 FE2 4f2+ 0.0075 -0.0012 0.0018 -0.0126 -0.0008 0.0085 0.0001 -0.0008 0.0006 -0.0004 58 FE2 4f3+ -0.0109 -0.0007 0.0001 0.0002 0.0037 0.0028 0.0029 0.0055 0.0013 -0.0009 59 H1 1s -0.1645 0.1567 0.1728 0.0247 0.0411 -0.2914 0.1290 -0.1846 -0.0895 0.2895 60 H1 1s 0.7577 -0.7982 -0.7800 -0.1604 -0.1678 1.7527 -1.0206 0.8995 0.5467 -1.5380 61 H23 1s 0.1068 -0.0396 -0.3148 -0.2013 -0.0666 0.0670 -0.3514 -0.1110 -0.1306 0.1076 62 H23 1s -0.0626 -0.2946 1.5395 0.9616 0.5557 -0.5422 2.2695 0.6527 1.0441 -1.1172 63 O1 1s -0.0204 0.0255 0.0609 0.0532 0.0059 -0.1786 0.2428 0.0828 -0.2010 -0.0020 64 O1 1s -0.0872 0.1173 0.2409 0.1811 0.0400 -0.7830 0.8156 0.0788 -0.5898 0.1693 65 O1 2px -0.0084 0.0078 0.0289 0.0119 0.0042 0.0178 -0.0054 0.0123 0.0018 -0.0172 66 O1 2px -0.0339 0.0316 -0.0859 -0.0304 -0.0077 -0.2315 0.0899 -0.1550 -0.0667 0.2606 67 O1 2px -0.8987 1.0858 1.1062 0.3347 0.2085 -2.2394 1.8969 -0.6097 -0.6168 1.0723 68 O1 2pz 0.0154 0.0085 -0.0099 0.0090 0.0128 0.0154 0.0158 -0.0129 0.0321 0.0167 69 O1 2pz -0.0513 -0.0533 0.0823 -0.0423 -0.1015 -0.0960 -0.1109 0.0523 -0.2470 -0.1425 70 O1 2pz 1.3420 0.4087 0.1746 1.3316 1.1639 -0.7461 -0.2275 -1.1925 0.6125 -0.7973 71 O1 3d0 0.0302 0.0171 0.0016 -0.0288 -0.0073 -0.0250 0.0208 -0.0071 -0.0084 0.0020 72 O1 3d1+ 0.0156 0.0106 0.0139 0.0016 0.0004 0.0070 -0.0102 0.0090 0.0048 0.0131 73 O1 3d2+ 0.0328 0.0011 0.0047 -0.0094 -0.0073 0.0120 0.0083 0.0101 0.0165 -0.0240 74 O23 1s 0.0679 0.0575 0.0619 0.1618 0.0190 0.2828 -0.0923 0.1353 -0.1579 0.2236 75 O23 1s 0.1794 0.1688 -0.0161 0.2230 -0.0040 0.8723 -0.5844 0.2497 -0.4615 0.6903 76 O23 2px 0.0678 0.0333 -0.0279 -0.0240 -0.0279 0.0065 -0.0105 -0.0010 0.0145 -0.0134 77 O23 2px -0.2083 -0.2120 0.1611 0.2174 0.1373 0.0214 0.0800 0.0522 -0.0038 -0.0041 78 O23 2px 0.1152 0.3535 1.2263 0.6658 0.1354 -0.4012 1.6945 0.5593 1.5850 -1.4384 79 O23 2py -0.0811 0.0505 0.0010 0.0007 -0.0265 -0.0170 -0.0401 -0.0299 -0.0170 0.0278 80 O23 2py 0.4405 -0.3071 0.1004 0.0743 0.1748 0.0595 0.3763 0.2043 0.1960 -0.2377 81 O23 2py 0.4256 -0.5103 1.1183 0.8467 0.2845 -1.2293 2.4490 0.3450 1.1565 -1.4174 82 O23 2pz 0.0407 0.0409 0.0028 -0.0160 0.0190 -0.0097 -0.0023 0.0478 -0.0062 0.0045 83 O23 2pz -0.1840 -0.2404 0.0164 0.1411 -0.1627 0.0568 0.0355 -0.3438 0.0201 -0.0674 84 O23 2pz 2.3004 1.5438 -0.1955 0.9773 1.6987 1.0228 0.6191 -2.3082 -0.9160 -0.6429 85 O23 3d2- 0.0121 -0.0307 0.0104 0.0564 -0.0043 0.0148 0.0057 0.0230 0.0336 -0.0362 86 O23 3d1- 0.0198 -0.0050 0.0301 0.0303 0.0019 -0.0266 -0.0268 -0.0140 0.0098 -0.0096 87 O23 3d0 -0.0163 -0.0182 -0.0178 0.0288 -0.0053 0.0326 -0.0352 0.0040 0.0105 -0.0016 88 O23 3d1+ -0.0343 -0.0041 -0.0048 -0.0350 -0.0089 0.0531 0.0396 -0.0242 -0.0104 0.0058 89 O23 3d2+ -0.0368 0.0302 0.0165 0.0050 -0.0027 -0.0263 0.0082 -0.0020 -0.0124 -0.0056 90 N12 1s -0.1022 1.2305 -0.4691 0.2305 0.0930 0.1084 0.0058 -0.1487 0.3354 0.0325 91 N12 2px -0.2641 -0.1323 0.0993 0.1451 0.0763 0.3975 0.0707 -0.2547 0.4345 0.3385 92 N12 2px 0.8988 0.4303 -0.1810 0.1305 -0.0574 -1.2358 -0.1889 0.5059 -0.9387 -0.9540 93 N12 2py 0.1594 0.2142 -0.1817 -0.2810 0.0528 -0.3600 -0.1362 0.1707 0.1945 -0.0329 94 N12 2py -0.1208 -0.1246 0.2884 0.7529 -0.0227 1.1592 0.4164 -0.7787 -0.4832 0.1062 95 N12 2pz -0.0587 0.1891 0.0520 0.3870 -0.1056 0.2597 0.1810 -0.0673 -0.4807 -0.2117 96 N12 2pz 0.1202 -0.1691 -0.3909 -0.8416 0.1952 -0.8240 -0.4279 0.2907 1.7715 0.4701 97 N3 1s 0.0311 0.0012 0.0048 0.0108 0.0017 0.0265 -0.0350 0.0185 -0.0418 0.0158 98 N3 2px -0.0850 0.0854 -0.1270 -0.0522 -0.0898 0.0357 0.0128 0.0686 -0.1459 -0.2127 99 N3 2px -0.9031 0.1110 -0.2474 -0.4337 -0.1611 0.0616 0.2191 0.3138 0.1560 -0.2234 100 N3 2pz -0.0710 0.0708 -0.0331 0.0068 -0.0398 -0.0010 0.0456 0.0664 -0.0853 -0.1573 101 N3 2pz -0.1212 -0.0685 -0.2333 -0.4225 -0.1021 0.2593 -0.1579 -0.0026 0.1727 0.2684 102 N45 1s -0.3326 0.3065 0.6657 -0.3825 -1.0051 0.0220 -0.2151 -0.1219 0.1110 -0.0447 103 N45 2px -0.1799 -0.0055 0.0453 0.2142 -0.0034 -0.0813 -0.3530 0.0634 -0.0502 -0.0087 104 N45 2px 0.1948 -0.0060 0.0171 -0.7387 -0.2565 0.4195 1.1216 -0.0078 0.0942 0.1236 105 N45 2py 0.1484 0.0062 -0.0646 -0.3630 -0.2039 0.0627 0.1856 -0.4028 -0.0024 -0.1272 106 N45 2py -0.3812 0.0109 0.3377 0.6922 0.1096 -0.2582 -0.6927 1.3777 0.1289 0.4865 107 N45 2pz 0.1381 -0.1123 -0.2416 -0.2201 0.0650 -0.0078 0.0006 -0.4976 -0.0523 -0.1640 108 N45 2pz -0.6200 0.2129 0.2275 0.4082 0.3382 0.0202 0.0230 1.5403 -0.0327 0.6775 109 N6 1s -0.2509 -0.2934 -0.6188 0.2857 -0.4523 -0.2330 0.1537 0.0537 -0.0213 0.1180 110 N6 2px 0.1025 0.0586 0.0244 -0.1807 0.0801 0.1495 0.1219 0.1183 -0.0735 0.1006 111 N6 2px -0.0164 0.0638 0.2042 0.3889 0.0378 -0.3280 -0.3186 -0.4294 0.1894 -0.4422 112 N6 2pz -0.0781 -0.0370 0.1053 0.1648 0.0462 -0.1673 -0.2776 -0.2259 0.0906 -0.1712 113 N6 2pz -0.0998 0.2072 -0.0013 -0.5303 0.0778 0.5558 0.7555 0.6965 -0.3142 0.4977 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0022 -0.0316 0.0295 -0.0337 -0.0021 -0.0055 0.0086 -0.0482 -0.1533 -0.7982 2 FE1 1s 0.0050 0.0110 0.0045 -0.0053 0.0079 -0.0196 -0.0043 -0.0649 -0.1467 -0.8124 3 FE1 1s -0.0091 -0.0487 0.0369 -0.0193 -0.0188 0.0385 0.0126 0.0794 0.0806 0.5001 4 FE1 1s 0.0022 0.3083 -0.3573 -0.0877 0.0270 -0.1869 -0.0011 -0.2703 0.4495 -0.4558 5 FE1 1s -0.8042 -3.2299 -1.8742 0.8970 0.7655 -0.8989 0.5437 -1.6299 -7.2718 0.7761 6 FE1 1s 0.0047 -0.0176 0.3283 -0.2056 0.0034 -0.0533 0.2462 -0.1857 -1.2700 0.1329 7 FE1 2px 0.0002 0.1185 0.0446 0.5448 -0.5775 0.6301 0.4000 -0.5890 0.0610 -0.0029 8 FE1 2px 0.0009 0.0604 0.0269 0.3508 -0.3945 0.4339 0.2780 -0.4276 0.0514 -0.0027 9 FE1 2px -0.0054 0.0014 -0.0121 -0.1700 0.2283 -0.2612 -0.1719 0.2929 -0.0472 0.0028 10 FE1 2px 0.2020 -0.6427 -0.2922 0.2709 0.0167 0.3537 0.1738 -0.2464 0.1945 -0.0336 11 FE1 2px -0.0005 -1.2716 1.9891 -0.6090 0.1475 0.0468 0.2271 -0.7564 1.3282 -0.0924 12 FE1 2pz -0.0091 -0.1198 -0.1320 -0.6357 -0.4345 0.5643 0.3799 0.6769 0.0491 0.0048 13 FE1 2pz -0.0016 -0.0617 -0.0814 -0.4194 -0.3006 0.3926 0.2653 0.4902 0.0382 0.0106 14 FE1 2pz -0.0060 0.0002 0.0336 0.2260 0.1852 -0.2457 -0.1614 -0.3353 -0.0347 -0.0228 15 FE1 2pz -0.0332 0.3183 -0.0334 -0.2139 -0.3021 0.4813 -0.0641 0.5542 0.1484 0.0105 16 FE1 2pz 0.0851 1.1853 0.8303 -0.1221 -0.1656 0.1766 -0.4032 0.6225 3.4950 -0.3387 17 FE1 3d0 0.0011 -0.0036 -0.0058 -0.0024 -0.0021 0.0027 -0.0005 0.0010 -0.0019 -0.0016 18 FE1 3d0 -0.0032 0.0142 0.0349 0.0025 0.0125 -0.0296 0.0332 -0.0128 0.0075 0.0263 19 FE1 3d0 0.0448 -0.0213 -0.3333 -0.0567 0.0334 -0.1448 -0.1406 -0.3277 0.1364 -0.0242 20 FE1 3d1+ 0.0032 -0.0024 0.0005 0.0062 0.0040 0.0033 0.0006 0.0052 -0.0008 -0.0002 21 FE1 3d1+ -0.0195 0.0236 0.0206 0.0181 -0.0258 -0.0131 -0.0028 0.0165 -0.0076 0.0011 22 FE1 3d1+ 0.0752 0.3891 -0.3976 0.1076 -0.0438 -0.1084 -0.1103 0.2933 -0.3435 0.0230 23 FE1 3d2+ 0.0011 0.0050 -0.0031 -0.0006 -0.0007 -0.0008 -0.0005 -0.0005 -0.0024 0.0005 24 FE1 3d2+ -0.0113 -0.0308 0.0056 -0.0295 0.0081 -0.0001 0.0018 -0.0255 0.0206 -0.0028 25 FE1 3d2+ 0.2005 -0.1576 0.3746 0.1329 -0.0208 0.1221 0.0969 0.0176 0.1208 -0.0002 26 FE1 4f0 -0.0004 0.0008 0.0019 -0.0017 -0.0005 0.0019 -0.0043 -0.0001 0.0011 -0.0053 27 FE1 4f1+ 0.0017 -0.0036 -0.0007 0.0082 0.0028 0.0033 0.0007 0.0051 -0.0016 0.0000 28 FE1 4f2+ -0.0015 -0.0018 -0.0004 -0.0041 0.0002 -0.0033 -0.0017 -0.0021 0.0025 -0.0004 29 FE1 4f3+ 0.0009 -0.0007 0.0022 -0.0004 0.0017 -0.0028 -0.0017 -0.0042 0.0004 -0.0024 30 FE2 1s -0.0068 -0.0024 0.0142 -0.0211 -0.0090 0.0091 -0.0015 -0.0125 -0.1902 -1.5024 31 FE2 1s 0.0039 0.0002 0.0005 -0.0086 -0.0112 0.0223 -0.0323 -0.0040 -0.1852 -1.5532 32 FE2 1s -0.0127 -0.0078 0.0231 -0.0081 0.0134 -0.0380 0.0622 -0.0160 0.0978 0.9899 33 FE2 1s -0.1594 -0.0223 -0.3646 0.0172 -0.0388 0.1340 -0.1289 0.0839 -0.2541 -0.8943 34 FE2 1s 0.2389 3.1030 0.5258 -0.4011 -0.7063 0.8275 -1.1323 1.6039 7.8002 -0.4436 35 FE2 1s 0.3106 -0.0107 0.9473 -0.1863 0.0099 0.1331 0.0653 0.1178 0.7431 -0.0576 36 FE2 2px -0.0810 -0.1372 0.1151 0.0737 -0.9896 -0.6720 -0.2443 0.1345 -0.0453 0.0062 37 FE2 2px -0.0184 -0.0676 0.0718 0.0474 -0.6805 -0.4667 -0.1708 0.0976 -0.0374 0.0045 38 FE2 2px -0.0664 -0.0124 -0.0294 -0.0203 0.4054 0.2881 0.1074 -0.0681 0.0345 -0.0033 39 FE2 2px 0.5693 0.0785 -0.5267 0.0043 -0.2680 -0.3525 -0.2006 0.1719 -0.1020 -0.0091 40 FE2 2px -0.5296 2.9725 0.3854 -0.2885 -0.2498 -0.1355 -0.0515 0.4003 -1.4750 0.1725 41 FE2 2pz 0.0029 0.0177 0.0846 -0.0723 -0.1375 0.5904 -1.0782 -0.0240 0.0397 -0.0140 42 FE2 2pz 0.0041 0.0097 0.0541 -0.0484 -0.0949 0.4093 -0.7516 -0.0177 0.0303 -0.0223 43 FE2 2pz -0.0096 -0.0040 -0.0252 0.0280 0.0598 -0.2550 0.4683 0.0073 -0.0257 0.0471 44 FE2 2pz -0.0581 0.1061 -0.0289 -0.1302 -0.1860 0.5108 -0.5576 0.2522 0.1100 -0.2944 45 FE2 2pz 0.1736 1.6283 0.4634 0.0098 -0.2110 0.1592 -0.1043 0.9086 3.7195 -0.4987 46 FE2 3d0 -0.0019 0.0008 -0.0020 0.0005 0.0011 -0.0026 0.0025 -0.0015 0.0006 0.0038 47 FE2 3d0 0.0250 -0.0106 0.0224 -0.0205 -0.0181 0.0306 -0.0031 0.0260 -0.0068 -0.0056 48 FE2 3d0 -0.6898 0.3305 -0.3706 0.2081 0.0337 0.0571 -0.1888 0.1542 0.0065 -0.2408 49 FE2 3d1+ -0.0112 0.0056 0.0001 0.0019 -0.0031 0.0008 0.0011 -0.0001 -0.0016 0.0000 50 FE2 3d1+ 0.0812 -0.0237 -0.0115 -0.0181 0.0232 -0.0075 -0.0078 0.0007 0.0073 -0.0004 51 FE2 3d1+ 0.0359 0.7579 0.0379 -0.0082 -0.1082 -0.1343 -0.0832 0.2507 -0.3620 0.0329 52 FE2 3d2+ -0.0093 0.0009 -0.0024 -0.0014 -0.0014 -0.0008 -0.0004 -0.0016 -0.0009 0.0002 53 FE2 3d2+ 0.0487 -0.0056 0.0164 0.0056 0.0150 0.0054 0.0007 0.0121 0.0041 -0.0012 54 FE2 3d2+ 0.2269 0.7860 -0.0226 -0.1823 -0.2059 -0.1659 -0.0356 -0.0110 -0.2992 0.0423 55 FE2 4f0 -0.0001 0.0020 -0.0007 0.0004 -0.0022 0.0049 -0.0033 0.0056 0.0020 0.0033 56 FE2 4f1+ -0.0002 -0.0027 -0.0036 -0.0006 0.0020 -0.0007 -0.0010 0.0007 0.0011 -0.0003 57 FE2 4f2+ 0.0016 -0.0008 0.0010 -0.0018 0.0043 0.0013 0.0001 -0.0004 0.0017 -0.0003 58 FE2 4f3+ -0.0015 0.0008 0.0010 0.0001 0.0003 -0.0002 0.0014 -0.0003 -0.0035 -0.0035 59 H1 1s 0.0672 0.0193 -0.1144 0.0133 -0.0150 -0.0056 -0.0275 -0.0215 0.0197 -0.0060 60 H1 1s -0.4922 0.2215 1.1797 -0.0679 -0.1288 0.0294 0.2411 0.1361 -0.1932 0.1892 61 H23 1s -0.1814 0.0428 -0.0033 0.0126 0.0324 0.0000 -0.0235 0.0162 0.0439 0.0001 62 H23 1s 1.2267 -0.5687 -0.1295 -0.1011 0.0213 0.0293 0.1610 0.0172 -0.1979 0.2493 63 O1 1s -0.1632 -0.0708 -0.0906 0.0032 0.0462 0.0013 -0.0111 0.0061 0.0202 0.0470 64 O1 1s -0.3833 -0.2754 -0.4283 0.0128 0.1948 0.0097 -0.0246 0.0544 0.0929 0.1225 65 O1 2px -0.0153 0.0042 0.0046 0.0198 -0.0259 -0.0009 -0.0020 -0.0017 0.0008 0.0148 66 O1 2px 0.1391 -0.0438 -0.1333 -0.0574 0.0932 -0.0009 -0.0641 -0.0600 0.0133 -0.1528 67 O1 2px 0.5801 -1.1271 -2.5383 0.5101 0.2139 -0.0027 -0.4125 -0.0362 0.3665 -0.3013 68 O1 2pz -0.0235 -0.0123 -0.0022 -0.0024 -0.0012 0.0068 -0.0003 -0.0001 -0.0064 0.0036 69 O1 2pz 0.1912 0.0794 0.0213 -0.0070 -0.0289 -0.0575 -0.0504 0.0738 0.0417 -0.0364 70 O1 2pz -0.3459 1.0287 -0.4820 -0.4178 -0.2590 -0.1015 -0.1927 0.0249 -0.3125 0.1411 71 O1 3d0 -0.0132 0.0053 0.0057 0.0005 0.0017 -0.0008 -0.0087 -0.0064 0.0001 -0.0020 72 O1 3d1+ -0.0034 -0.0208 0.0075 0.0003 0.0030 -0.0025 0.0043 -0.0080 0.0095 0.0053 73 O1 3d2+ -0.0006 0.0038 0.0063 0.0027 -0.0062 -0.0006 0.0024 0.0012 -0.0017 0.0097 74 O23 1s 0.0029 0.1363 0.0504 -0.0314 -0.0412 -0.0155 0.0210 -0.0175 -0.0093 0.1067 75 O23 1s -0.0939 0.4922 0.2036 -0.0967 -0.1957 -0.0557 0.1329 -0.0166 0.0111 0.3034 76 O23 2px 0.0123 -0.0223 -0.0547 0.0063 -0.0178 -0.0017 0.0034 -0.0082 -0.0002 -0.0155 77 O23 2px -0.0065 0.0864 0.2461 -0.0478 0.0544 0.0089 0.0519 0.0672 -0.0023 0.1494 78 O23 2px 1.4941 -1.3158 -1.8090 0.4228 0.0331 0.0484 0.0263 0.2038 -0.1214 0.1459 79 O23 2py -0.0308 0.0214 0.0319 0.0034 -0.0220 0.0008 0.0109 0.0003 -0.0100 -0.0246 80 O23 2py 0.2638 -0.1369 -0.1316 -0.0395 0.0372 -0.0038 0.0652 0.0405 0.0469 0.2458 81 O23 2py 0.9264 -0.9558 -0.0391 0.0183 0.0889 0.1053 0.2431 0.1407 -0.1734 0.2953 82 O23 2pz 0.0327 -0.0058 0.0077 -0.0080 -0.0044 0.0046 -0.0033 0.0024 -0.0025 0.0059 83 O23 2pz -0.1802 -0.0155 -0.0212 0.0174 0.0054 0.0980 0.0025 -0.0001 0.0482 -0.0665 84 O23 2pz 1.1415 -0.9278 0.6687 -0.1829 -0.0111 0.3750 -0.0178 -0.1915 1.4032 0.0741 85 O23 3d2- 0.0074 -0.0148 -0.0105 0.0068 0.0118 0.0033 0.0019 0.0118 -0.0034 0.0168 86 O23 3d1- 0.0047 -0.0193 0.0081 -0.0036 -0.0012 0.0127 0.0014 -0.0048 0.0122 -0.0121 87 O23 3d0 0.0108 -0.0025 -0.0018 0.0068 0.0042 0.0011 -0.0160 -0.0081 -0.0010 -0.0037 88 O23 3d1+ 0.0040 -0.0126 0.0119 0.0071 -0.0024 -0.0035 -0.0066 0.0197 0.0034 -0.0067 89 O23 3d2+ -0.0133 -0.0185 -0.0446 0.0074 0.0102 0.0002 -0.0063 0.0053 0.0009 -0.0102 90 N12 1s 0.0402 0.0421 0.2303 0.0371 0.0365 -0.0087 0.0101 0.0231 0.1842 -0.0177 91 N12 2px 0.0570 -0.0285 0.0096 -0.1533 -0.0430 0.0039 0.0336 -0.1520 0.0302 -0.0041 92 N12 2px -0.0930 0.0564 -0.3297 0.4231 0.1018 0.0040 -0.1310 0.4589 -0.1237 -0.0150 93 N12 2py 0.0163 -0.0080 0.0501 -0.0268 0.0068 -0.0015 0.0129 -0.0124 0.0374 -0.0073 94 N12 2py 0.0115 0.1118 -0.3559 0.1287 -0.0916 0.1010 -0.0534 0.0955 -0.1614 -0.0155 95 N12 2pz -0.0592 0.0585 0.1038 0.0687 0.0050 0.0157 -0.0130 0.0945 0.0706 -0.0079 96 N12 2pz 0.1501 -0.1254 -0.4158 -0.1222 -0.0567 0.0555 0.1103 -0.1711 -0.4625 0.0338 97 N3 1s 0.0196 -0.0989 0.0794 -0.1319 0.0111 0.0095 0.0242 -0.0993 0.0773 -0.0367 98 N3 2px -0.0847 0.1058 -0.2291 -0.5425 -0.0866 -0.1111 -0.0134 -0.5309 0.1015 0.0156 99 N3 2px -0.0022 -0.0110 0.0718 0.6036 0.0969 0.0775 0.0236 0.5637 -0.2220 0.0182 100 N3 2pz -0.0282 0.0591 -0.1110 -0.2962 -0.0403 -0.0543 -0.0072 -0.2566 0.0737 -0.0041 101 N3 2pz 0.0003 -0.1429 0.2930 0.1940 0.0414 0.0494 0.0509 0.2362 -0.1490 0.0116 102 N45 1s 0.0587 0.1166 0.0601 -0.0407 -0.0050 0.0193 -0.0261 -0.0001 -0.2207 0.0210 103 N45 2px 0.6353 0.2177 0.0365 -0.0370 -0.0588 -0.0402 -0.0015 0.0035 -0.0480 0.0030 104 N45 2px -1.5036 -0.7639 -0.2909 0.2215 0.2290 0.0931 0.0329 0.0266 0.2693 -0.0936 105 N45 2py -0.0071 -0.0523 0.0214 -0.0070 0.0067 0.0096 0.0061 0.0069 -0.0479 0.0046 106 N45 2py 0.0136 0.1403 -0.2239 0.0903 -0.0400 -0.1542 0.0247 -0.0257 0.2483 -0.1348 107 N45 2pz 0.3933 0.0114 -0.0301 0.0081 -0.0183 0.0058 -0.0250 0.0321 0.0882 -0.0118 108 N45 2pz -1.1066 0.1125 0.0387 -0.0624 0.0673 0.0565 -0.0111 -0.1520 -0.5614 0.1206 109 N6 1s 0.1232 -0.2770 0.0243 0.0105 0.0074 0.0236 -0.0053 -0.0433 0.0032 -0.0029 110 N6 2px 0.1485 0.1503 -0.0203 -0.0018 -0.0186 -0.0196 -0.0140 0.0198 -0.0153 0.0014 111 N6 2px -0.1809 -0.5995 0.0252 -0.0287 0.0111 0.0694 -0.0107 -0.0873 0.0961 0.0515 112 N6 2pz -0.2152 -0.0317 0.0323 -0.0010 -0.0017 0.0172 -0.0030 0.0064 0.0291 -0.0013 113 N6 2pz 0.4132 -0.1384 -0.1940 0.0434 -0.0047 -0.0474 -0.0566 -0.0279 -0.1215 0.0304 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5172 0.0137 -0.0707 2 FE1 1s -1.5808 0.0040 -0.0886 3 FE1 1s 1.0235 0.0221 0.0787 4 FE1 1s -1.0248 -0.1857 -0.4283 5 FE1 1s 1.1280 0.7980 7.1045 6 FE1 1s -0.1675 -0.0560 4.9515 7 FE1 2px 0.0015 -0.0120 0.0013 8 FE1 2px 0.0008 -0.0117 0.0009 9 FE1 2px 0.0003 0.0062 -0.0011 10 FE1 2px -0.0148 -0.0132 0.0434 11 FE1 2px 0.0210 0.8727 0.2533 12 FE1 2pz 0.0003 0.0495 -0.0123 13 FE1 2pz 0.0104 0.0550 -0.0108 14 FE1 2pz -0.0388 -0.0723 0.0129 15 FE1 2pz 0.4769 0.3678 -0.1417 16 FE1 2pz -0.1299 -0.1164 -3.8560 17 FE1 3d0 0.0099 0.0030 0.0011 18 FE1 3d0 -0.0552 -0.0145 -0.0035 19 FE1 3d0 -0.3347 -0.1583 -0.2426 20 FE1 3d1+ 0.0000 -0.0056 -0.0001 21 FE1 3d1+ -0.0011 0.0466 0.0004 22 FE1 3d1+ 0.0139 -0.5530 -0.0410 23 FE1 3d2+ 0.0001 0.0036 0.0006 24 FE1 3d2+ 0.0006 -0.0314 -0.0047 25 FE1 3d2+ -0.0116 0.3637 0.0828 26 FE1 4f0 0.0014 0.0011 0.0001 27 FE1 4f1+ -0.0002 -0.0003 0.0001 28 FE1 4f2+ 0.0001 -0.0014 0.0001 29 FE1 4f3+ -0.0032 -0.0005 -0.0007 30 FE2 1s 0.8224 0.0636 0.0265 31 FE2 1s 0.8701 0.0816 0.0396 32 FE2 1s -0.5806 -0.0715 -0.0443 33 FE2 1s 0.6381 0.0821 0.3647 34 FE2 1s -1.0491 -0.8234 -7.1155 35 FE2 1s 0.1984 0.1173 -4.9109 36 FE2 2px 0.0023 -0.0348 -0.0087 37 FE2 2px 0.0022 -0.0331 -0.0075 38 FE2 2px -0.0023 0.0370 0.0071 39 FE2 2px 0.0087 -0.3265 -0.0152 40 FE2 2px -0.0013 -0.5321 -0.3531 41 FE2 2pz -0.0035 -0.0024 0.0027 42 FE2 2pz 0.0026 -0.0012 0.0018 43 FE2 2pz -0.0205 -0.0017 0.0020 44 FE2 2pz 0.3921 0.1007 -0.1049 45 FE2 2pz -0.1546 -0.1904 -3.9434 46 FE2 3d0 -0.0092 -0.0026 -0.0011 47 FE2 3d0 0.0598 0.0186 0.0065 48 FE2 3d0 0.2795 0.1695 0.1569 49 FE2 3d1+ 0.0000 0.0017 0.0001 50 FE2 3d1+ 0.0002 -0.0178 -0.0023 51 FE2 3d1+ 0.0030 -0.3024 -0.0534 52 FE2 3d2+ 0.0001 0.0038 0.0002 53 FE2 3d2+ -0.0006 -0.0288 -0.0011 54 FE2 3d2+ 0.0045 0.0894 -0.0879 55 FE2 4f0 0.0040 0.0023 0.0003 56 FE2 4f1+ 0.0001 -0.0014 0.0002 57 FE2 4f2+ 0.0001 0.0003 0.0009 58 FE2 4f3+ 0.0018 0.0003 0.0003 59 H1 1s -0.0026 0.0034 0.0034 60 H1 1s 0.0483 0.1908 -0.0170 61 H23 1s -0.0001 -0.0257 -0.0103 62 H23 1s 0.0634 0.0800 0.0880 63 O1 1s 0.0186 -0.0437 -0.0023 64 O1 1s 0.0502 -0.1663 0.0001 65 O1 2px 0.0037 0.0129 0.0005 66 O1 2px -0.0404 -0.0967 -0.0027 67 O1 2px -0.0727 -0.4682 0.0536 68 O1 2pz -0.0094 0.0025 -0.0027 69 O1 2pz 0.1035 -0.0020 0.0162 70 O1 2pz -0.3149 -0.5324 -0.7759 71 O1 3d0 -0.0005 0.0022 0.0001 72 O1 3d1+ -0.0213 -0.0006 0.0044 73 O1 3d2+ 0.0024 0.0062 0.0004 74 O23 1s 0.0292 0.0573 -0.0095 75 O23 1s 0.0814 0.2023 -0.0381 76 O23 2px -0.0044 -0.0087 -0.0004 77 O23 2px 0.0418 0.0448 0.0007 78 O23 2px 0.0320 -0.0228 0.1355 79 O23 2py -0.0063 0.0024 0.0005 80 O23 2py 0.0658 0.0022 0.0075 81 O23 2py 0.0876 -0.2085 0.1031 82 O23 2pz -0.0172 -0.0086 -0.0045 83 O23 2pz 0.1938 0.0906 0.0254 84 O23 2pz -0.6206 -0.1978 -1.0149 85 O23 3d2- 0.0053 -0.0018 0.0009 86 O23 3d1- 0.0368 0.0061 -0.0043 87 O23 3d0 -0.0005 -0.0098 -0.0005 88 O23 3d1+ 0.0207 0.0063 0.0016 89 O23 3d2+ -0.0029 0.0018 0.0009 90 N12 1s -0.0232 0.0602 0.0123 91 N12 2px -0.0059 0.0072 0.0162 92 N12 2px -0.0494 -0.0580 -0.1227 93 N12 2py -0.0010 0.0050 0.0319 94 N12 2py -0.1049 -0.0265 -0.1741 95 N12 2pz 0.0023 0.0176 -0.0193 96 N12 2pz -0.0588 -0.0655 0.1720 97 N3 1s 0.0131 -1.0186 -0.0145 98 N3 2px 0.0153 0.1646 -0.0184 99 N3 2px 0.0519 -0.2685 0.0924 100 N3 2pz 0.0091 -0.1145 -0.0131 101 N3 2pz -0.0224 0.0389 0.1279 102 N45 1s 0.0248 -0.0039 -0.0087 103 N45 2px 0.0022 0.0033 -0.0211 104 N45 2px 0.0290 -0.0408 0.1291 105 N45 2py 0.0011 -0.0163 -0.0165 106 N45 2py 0.0617 0.1377 0.1193 107 N45 2pz -0.0024 -0.0001 -0.0013 108 N45 2pz -0.0206 0.0240 0.1165 109 N6 1s 0.0116 0.0281 0.0193 110 N6 2px -0.0016 -0.0095 0.0055 111 N6 2px -0.0311 0.0390 -0.0300 112 N6 2pz 0.0000 -0.0084 -0.0129 113 N6 2pz -0.0120 0.0166 0.1295 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9917 1.9914 1.9906 1.9878 1.9868 1.9864 1.9815 1.9778 1.9756 1.9718 1 FE1 2py 0.0201 -0.0152 -0.0877 0.0600 0.0071 0.0099 0.0053 -0.0125 -0.0090 -0.0027 2 FE1 2py 0.1324 -0.0998 -0.5781 0.4007 0.0480 0.0671 0.0360 -0.0852 -0.0619 -0.0187 3 FE1 2py 0.0595 -0.0489 -0.3115 0.2333 0.0267 0.0547 0.0177 -0.0380 -0.0314 -0.0057 4 FE1 2py 0.0072 -0.0195 -0.0326 -0.0455 0.0322 -0.0410 -0.0137 0.0370 0.0016 0.0241 5 FE1 2py 0.0907 -0.0240 -0.0929 -0.1827 -0.0945 -0.1191 -0.0073 -0.0323 -0.0009 -0.0065 6 FE1 3d2- 0.4316 -0.0999 0.1850 0.0900 0.0656 0.2189 -0.0332 0.0849 0.0837 0.0111 7 FE1 3d2- 0.1648 -0.0398 0.0570 0.0135 0.0150 0.0636 -0.0151 0.0193 0.0331 0.0161 8 FE1 3d2- 0.0013 -0.0260 -0.0248 -0.0521 0.0530 -0.0639 0.0143 0.0038 -0.0323 -0.0178 9 FE1 3d1- 0.5446 -0.1239 0.2261 0.1087 0.0786 0.2653 -0.0282 0.1169 0.0783 -0.0378 10 FE1 3d1- 0.2187 -0.0513 0.0662 0.0067 0.0151 0.0702 -0.0059 0.0358 0.0288 -0.0263 11 FE1 3d1- 0.0475 -0.0145 -0.0933 -0.1697 -0.1049 -0.1058 0.0100 -0.0573 -0.0105 -0.0186 12 FE1 4f3- -0.0001 -0.0004 -0.0039 0.0016 0.0000 -0.0003 0.0002 -0.0005 -0.0003 0.0007 13 FE1 4f2- -0.0010 0.0000 -0.0019 -0.0004 -0.0001 -0.0003 0.0002 0.0010 0.0006 -0.0014 14 FE1 4f1- 0.0004 -0.0007 -0.0034 0.0017 0.0003 0.0005 -0.0003 -0.0006 0.0011 0.0000 15 FE2 2py -0.0251 -0.0954 0.0153 0.0124 -0.0458 0.0012 0.0011 0.0114 -0.0116 -0.0015 16 FE2 2py -0.1654 -0.6305 0.1017 0.0832 -0.3080 0.0087 0.0074 0.0783 -0.0798 -0.0103 17 FE2 2py -0.0899 -0.3305 0.0541 0.0449 -0.1828 0.0197 0.0057 0.0314 -0.0368 -0.0015 18 FE2 2py 0.0013 -0.0312 -0.0141 -0.0367 0.0159 -0.0324 0.0099 -0.0433 0.0167 0.0111 19 FE2 2py -0.0363 -0.0775 0.0296 0.0295 0.2530 -0.0699 -0.0065 0.0367 -0.0102 -0.0265 20 FE2 3d2- -0.0043 -0.0029 -0.0057 0.0050 0.0094 0.0050 -0.6684 -0.0967 -0.1325 -0.1431 21 FE2 3d2- -0.0047 -0.0087 0.0018 0.0069 0.0364 -0.0084 -0.2370 -0.0189 -0.0542 -0.0412 22 FE2 3d2- 0.0162 -0.0393 -0.0374 -0.0831 0.0471 -0.0775 -0.0269 -0.0177 -0.0292 0.0020 23 FE2 3d1- -0.0014 0.0124 -0.0087 -0.0015 -0.0711 0.0427 -0.4600 -0.1297 -0.0249 -0.1109 24 FE2 3d1- 0.0039 0.0185 -0.0071 -0.0040 -0.0757 0.0355 -0.1565 -0.0663 0.0043 -0.0344 25 FE2 3d1- 0.0337 0.0417 -0.0408 -0.0583 -0.1976 0.0086 -0.0035 -0.0608 0.0162 0.0300 26 FE2 4f3- 0.0001 0.0001 0.0000 0.0000 -0.0005 0.0001 0.0009 0.0001 0.0003 0.0010 27 FE2 4f2- -0.0023 -0.0089 0.0015 0.0015 -0.0049 -0.0002 -0.0007 0.0017 -0.0021 0.0015 28 FE2 4f1- 0.0008 0.0043 -0.0010 -0.0008 0.0018 0.0003 -0.0016 -0.0004 0.0016 -0.0002 29 H23 1s 0.0187 -0.0031 0.0213 0.0829 -0.0155 -0.1417 -0.0322 0.0409 0.2894 -0.0555 30 H23 1s -0.0184 0.0490 0.0499 0.1028 -0.0788 0.1315 0.0210 0.0240 0.0547 -0.0025 31 O1 2py 0.0011 -0.0168 -0.0135 -0.0089 0.0078 0.0139 -0.0949 -0.0287 0.0874 0.5735 32 O1 2py -0.0022 -0.0085 -0.0075 0.0031 -0.0020 0.0247 -0.0673 -0.0204 0.0736 0.4814 33 O1 2py -0.0256 0.0575 0.0431 0.1006 -0.0897 0.1202 -0.0030 -0.0028 0.0367 0.1217 34 O1 3d2- 0.0002 0.0007 0.0008 0.0003 -0.0002 0.0000 0.0013 0.0001 -0.0006 0.0033 35 O1 3d1- 0.0008 0.0002 -0.0005 -0.0003 -0.0004 0.0001 0.0010 0.0003 0.0004 0.0009 36 O23 1s -0.1183 -0.0785 -0.1474 -0.3215 0.1326 0.5241 0.0082 0.0230 0.1290 -0.0633 37 O23 1s 0.0662 0.1381 0.1772 0.4200 -0.2341 -0.5487 -0.0154 -0.0582 -0.1779 0.1532 38 O23 2px 0.0232 0.0253 0.0206 -0.0118 -0.0124 0.0650 0.0723 -0.0035 -0.3640 0.0554 39 O23 2px 0.0007 0.0288 0.0191 0.0050 -0.0252 0.0399 0.0558 -0.0111 -0.2897 0.0481 40 O23 2px -0.0101 -0.0003 -0.0165 -0.0316 -0.0010 -0.0048 0.0177 -0.0096 -0.0551 0.0081 41 O23 2py 0.0343 0.0256 0.0234 -0.0504 -0.0002 0.0833 0.0579 -0.0962 -0.6561 0.1416 42 O23 2py -0.0056 0.0454 0.0292 0.0004 -0.0437 0.0697 0.0544 -0.0846 -0.5271 0.1183 43 O23 2py -0.0715 0.1019 0.0589 0.1372 -0.1480 0.2076 0.0359 -0.0176 -0.0672 0.0188 44 O23 2pz 0.0211 -0.0806 0.0961 0.0129 0.0750 -0.0132 0.1357 -0.8683 0.0904 -0.0435 45 O23 2pz -0.0308 -0.0580 0.0762 0.0290 0.1019 -0.0178 0.0993 -0.6555 0.0561 -0.0331 46 O23 2pz 0.0821 0.0179 -0.1085 -0.1927 -0.2317 -0.0774 -0.0155 -0.1241 0.0025 0.0358 47 O23 3d2- 0.0055 0.0023 0.0068 0.0131 -0.0038 -0.0178 -0.0006 0.0045 0.0175 -0.0027 48 O23 3d1- 0.0013 -0.0019 0.0049 0.0033 0.0038 0.0027 -0.0002 0.0033 0.0031 -0.0001 49 O23 3d0 -0.0006 0.0018 0.0004 -0.0029 -0.0004 0.0086 -0.0019 -0.0015 -0.0173 0.0041 50 O23 3d1+ -0.0007 -0.0016 0.0036 0.0025 0.0036 0.0017 -0.0029 0.0007 0.0014 -0.0009 51 O23 3d2+ -0.0032 -0.0003 -0.0033 -0.0079 0.0022 0.0111 0.0042 -0.0020 -0.0123 -0.0009 52 N12 1s 0.0578 -0.0235 -0.0434 -0.0938 -0.0257 -0.0638 0.0022 -0.0111 -0.0043 -0.0069 53 N12 2px -0.1351 0.0581 0.1125 0.2433 0.0645 0.1673 -0.0066 0.0277 0.0136 0.0183 54 N12 2px -0.1085 0.0538 0.1209 0.2460 0.0564 0.1830 -0.0107 0.0329 0.0246 0.0133 55 N12 2py -0.2311 0.0992 0.1905 0.4138 0.1096 0.2847 -0.0112 0.0504 0.0226 0.0274 56 N12 2py -0.2271 0.1088 0.2653 0.5286 0.1491 0.3818 -0.0163 0.0729 0.0383 0.0312 57 N12 2pz -0.1930 0.0829 0.1594 0.3455 0.0913 0.2375 -0.0086 0.0397 0.0180 0.0184 58 N12 2pz -0.1756 0.0811 0.2067 0.4128 0.1315 0.2930 -0.0128 0.0720 0.0280 0.0330 59 N3 2py 0.0010 -0.0008 -0.0025 -0.0042 -0.0006 -0.0011 0.0000 0.0024 0.0000 -0.0007 60 N3 2py -0.0229 0.0072 0.0277 0.0523 0.0294 0.0362 0.0004 0.0105 -0.0026 0.0023 61 N45 1s -0.0106 -0.0432 0.0075 -0.0014 0.1231 -0.0430 -0.0079 0.0180 -0.0126 -0.0062 62 N45 2px 0.0254 0.1052 -0.0169 0.0069 -0.3080 0.1079 0.0109 -0.0430 0.0295 0.0140 63 N45 2px 0.0213 0.1122 -0.0076 0.0264 -0.3080 0.1223 0.0316 -0.0315 0.0331 0.0076 64 N45 2py 0.0427 0.1784 -0.0286 0.0114 -0.5229 0.1826 0.0339 -0.0736 0.0530 0.0242 65 N45 2py 0.0568 0.2355 -0.0376 0.0161 -0.6779 0.2323 0.0419 -0.0826 0.0583 0.0317 66 N45 2pz -0.0357 -0.1487 0.0235 -0.0099 0.4334 -0.1514 -0.0340 0.0570 -0.0437 -0.0177 67 N45 2pz -0.0480 -0.1582 0.0369 0.0112 0.4934 -0.1532 -0.0170 0.0833 -0.0445 -0.0460 68 N6 2py -0.0005 -0.0015 0.0003 -0.0002 0.0040 -0.0015 0.0078 0.0003 0.0014 0.0020 69 N6 2py 0.0095 0.0191 -0.0118 -0.0147 -0.0686 0.0091 -0.0044 -0.0129 -0.0003 0.0085 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 0.9983 0.9981 0.9981 0.0202 0.0172 0.0157 0.0133 0.0115 0.0103 0.0075 1 FE1 2py -0.0005 0.0041 -0.0027 -0.0094 0.0027 -0.0099 -0.0019 -0.0275 0.0051 -0.0464 2 FE1 2py -0.0038 0.0297 -0.0194 -0.0761 0.0236 -0.0830 -0.0163 -0.2389 0.0457 -0.4252 3 FE1 2py 0.0014 0.0075 -0.0081 0.0225 -0.0012 0.0299 0.0017 0.1087 -0.0355 0.3214 4 FE1 2py 0.0075 -0.0713 0.0786 0.1080 -0.0446 0.1168 0.0491 0.3813 -0.1305 0.3533 5 FE1 2py -0.0243 -0.1174 0.1270 0.0065 0.0230 -0.0360 0.0530 0.0220 0.1361 -0.0707 6 FE1 3d2- -0.6735 -0.0082 0.0019 -0.0806 0.0482 0.0212 0.0920 0.1888 0.3041 -0.0855 7 FE1 3d2- -0.2270 0.0056 -0.0093 0.0551 -0.1044 0.0208 -0.1255 -0.3170 -0.6282 0.2933 8 FE1 3d2- -0.0126 0.0245 0.0004 -0.0480 0.0262 -0.0091 -0.0024 -0.0253 0.0704 -0.1698 9 FE1 3d1- 0.5416 -0.0251 -0.0006 0.0963 0.1030 -0.0463 0.0724 0.2154 0.3668 -0.2054 10 FE1 3d1- 0.1848 -0.0101 0.0057 -0.0716 -0.1865 0.0973 -0.1340 -0.3873 -0.7905 0.5331 11 FE1 3d1- -0.0027 0.0932 -0.0941 -0.0352 0.0670 -0.0661 0.0056 -0.0281 0.2452 -0.0656 12 FE1 4f3- 0.0018 0.0003 0.0013 0.0024 -0.0005 0.0008 -0.0018 0.0033 -0.0011 -0.0036 13 FE1 4f2- -0.0009 0.0015 -0.0008 -0.0049 0.0004 0.0017 0.0037 0.0049 0.0004 0.0144 14 FE1 4f1- -0.0008 -0.0001 -0.0001 0.0030 -0.0025 -0.0022 0.0036 -0.0042 0.0044 0.0152 15 FE2 2py -0.0003 0.0016 -0.0006 -0.0110 0.0038 0.0130 0.0146 0.0110 -0.0272 -0.0459 16 FE2 2py -0.0023 0.0118 -0.0047 -0.0901 0.0323 0.1087 0.1250 0.0975 -0.2408 -0.4252 17 FE2 2py -0.0008 0.0015 -0.0015 0.0309 0.0017 -0.0376 -0.0643 -0.0488 0.1434 0.3239 18 FE2 2py -0.0040 -0.0118 0.0106 0.1160 -0.0030 -0.1239 -0.2040 -0.1981 0.4167 0.3936 19 FE2 2py 0.0024 0.0349 -0.0265 -0.0610 -0.0066 -0.0260 0.0291 0.0100 0.0051 0.0853 20 FE2 3d2- 0.0044 0.0483 0.0282 -0.2302 0.1302 0.2636 -0.5970 0.0797 0.1155 0.0170 21 FE2 3d2- 0.0014 0.0186 0.0051 0.2386 0.0775 0.2084 0.5951 -0.4511 0.0902 0.0720 22 FE2 3d2- -0.0049 0.0140 0.0056 0.0334 0.0404 0.0255 0.0562 0.0007 0.0635 -0.1448 23 FE2 3d1- 0.0032 0.0085 0.0435 -0.1062 -0.2648 -0.5881 0.0350 0.3863 -0.2632 -0.0981 24 FE2 3d1- 0.0005 -0.0046 0.0188 0.1780 0.0135 -0.0041 0.5083 -0.2700 0.0610 0.0740 25 FE2 3d1- 0.0014 0.0368 -0.0417 0.1079 0.0085 -0.0619 -0.0491 -0.0702 0.1795 0.0302 26 FE2 4f3- 0.0001 0.0007 0.0006 0.0030 -0.0002 0.0003 -0.0032 0.0026 -0.0022 -0.0078 27 FE2 4f2- 0.0000 -0.0003 -0.0005 0.0054 -0.0010 0.0028 -0.0060 0.0005 0.0032 -0.0046 28 FE2 4f1- -0.0003 -0.0002 0.0001 0.0020 0.0005 0.0010 0.0044 0.0109 -0.0008 0.0012 29 H23 1s 0.0175 0.0268 -0.0257 -0.0703 -0.5728 0.2309 -0.0690 -0.0501 0.1033 -0.1569 30 H23 1s 0.0215 0.0519 -0.0556 -0.0593 -0.4993 0.2056 -0.0834 -0.0515 -0.0225 -0.1218 31 O1 2py 0.0633 0.0410 0.0243 -0.7854 0.0233 -0.0238 0.2888 -0.1052 0.1351 0.2708 32 O1 2py 0.0606 0.0262 0.0200 0.4939 -0.0218 0.0082 -0.3325 0.1452 -0.1751 -0.3554 33 O1 2py 0.0216 0.0062 -0.0170 0.2740 -0.0224 0.0205 -0.1980 0.0411 -0.2110 -0.1643 34 O1 3d2- 0.0016 0.0017 0.0002 -0.0083 0.0064 -0.0008 -0.0490 0.0223 -0.0441 -0.1091 35 O1 3d1- -0.0010 -0.0001 -0.0001 -0.0065 -0.0027 -0.0003 -0.0324 0.0470 -0.0380 -0.0106 36 O23 1s 0.0181 0.0668 -0.0557 -0.1885 -0.3301 0.3601 -0.0774 -0.4015 -0.2309 -0.7061 37 O23 1s -0.0297 -0.2208 0.1976 0.1860 0.1740 -0.0205 -0.0477 -0.0327 0.2221 -0.3361 38 O23 2px -0.0283 0.6355 0.5498 0.2264 -0.5258 0.0918 0.0728 0.0217 0.2612 0.2571 39 O23 2px -0.0234 0.4565 0.3570 -0.0064 0.1981 -0.0110 0.0271 0.0324 0.0050 -0.3318 40 O23 2px -0.0268 -0.1370 0.1882 -0.0210 0.0372 -0.0107 -0.0641 0.0067 0.0374 -0.2257 41 O23 2py -0.0014 -0.2831 -0.3858 0.0135 -0.9107 0.1650 0.0556 0.1939 0.3773 0.0613 42 O23 2py -0.0001 -0.1788 -0.2883 -0.0331 0.3111 -0.0520 -0.0165 -0.0313 0.0064 -0.3176 43 O23 2py -0.0225 -0.1985 0.1603 -0.0620 0.0150 0.0364 -0.0772 -0.1364 -0.1171 -0.2423 44 O23 2pz 0.0192 -0.0235 0.0798 -0.0217 0.1510 0.7858 0.3453 0.7453 -0.2791 0.0196 45 O23 2pz 0.0179 -0.0472 0.0914 0.0149 -0.0580 -0.5684 -0.1959 -0.5274 0.5129 -0.2350 46 O23 2pz 0.0106 0.1109 -0.1116 0.1269 0.0259 -0.1006 0.0119 0.0185 0.1751 -0.1624 47 O23 3d2- 0.0029 -0.0038 -0.0036 -0.0324 -0.0770 0.0676 -0.0560 -0.0523 -0.0233 -0.1103 48 O23 3d1- -0.0003 -0.0008 0.0007 -0.0027 -0.0226 -0.0224 0.0058 0.0156 -0.0811 0.0564 49 O23 3d0 -0.0027 0.0046 -0.0055 0.0223 0.0558 0.0084 0.0552 -0.0541 -0.0440 -0.0824 50 O23 3d1+ 0.0019 -0.0032 0.0023 0.0090 -0.0088 -0.0159 0.0365 -0.0402 -0.0047 0.0475 51 O23 3d2+ 0.0011 -0.0038 -0.0067 -0.0153 0.0607 -0.0465 0.0122 0.0417 -0.0040 0.0440 52 N12 1s -0.0021 0.0168 -0.0090 -0.0185 0.0011 -0.0115 0.0055 -0.0416 0.0040 -0.0518 53 N12 2px 0.0029 -0.0089 -0.0103 0.0451 -0.0086 0.0250 -0.0200 0.0589 -0.0706 0.1230 54 N12 2px 0.0211 -0.0191 -0.0072 0.0160 -0.0521 0.0339 -0.0328 -0.0529 -0.1966 0.1785 55 N12 2py 0.0113 -0.0665 0.0312 0.0654 -0.0254 0.0520 -0.0272 0.1059 -0.1178 0.2429 56 N12 2py 0.0182 -0.0967 0.0556 0.0274 -0.1149 0.0721 -0.0879 -0.1785 -0.4641 0.2240 57 N12 2pz 0.0149 -0.0495 0.0213 0.0404 -0.0204 0.0383 -0.0178 0.0733 -0.0900 0.1949 58 N12 2pz 0.0117 -0.0867 0.0586 0.0463 -0.0963 0.0737 -0.0592 -0.0948 -0.3945 0.1947 59 N3 2py -0.0189 -0.2323 0.2357 -0.0245 -0.0809 0.0199 -0.0102 -0.0769 0.0328 -0.0955 60 N3 2py -0.0596 -0.4963 0.5038 -0.0427 -0.1439 0.0241 -0.0343 -0.1896 -0.0055 -0.2081 61 N45 1s -0.0010 0.0054 0.0008 -0.0165 -0.0129 -0.0209 0.0473 0.0295 -0.0496 -0.0487 62 N45 2px 0.0028 -0.0070 -0.0075 0.0464 0.0284 0.0562 -0.0695 -0.0806 0.0958 0.0950 63 N45 2px 0.0035 -0.0135 -0.0077 -0.0063 -0.0024 0.0145 -0.0500 -0.0144 0.0071 0.0538 64 N45 2py 0.0038 -0.0191 -0.0093 0.0564 0.0424 0.0735 -0.1759 -0.1111 0.1733 0.1741 65 N45 2py 0.0035 -0.0287 -0.0044 0.0409 0.0203 0.0422 -0.0731 -0.0387 0.0264 -0.0393 66 N45 2pz -0.0028 0.0119 0.0110 -0.0276 -0.0352 -0.0649 0.1570 0.0723 -0.1321 -0.1373 67 N45 2pz -0.0046 -0.0036 0.0301 -0.1130 -0.0210 -0.0157 0.0874 0.0661 -0.0932 -0.0001 68 N6 2py -0.0003 -0.0028 0.0028 -0.0081 -0.0037 -0.0114 -0.0334 0.0165 0.0024 0.0009 69 N6 2py -0.0013 -0.0010 0.0019 0.0212 0.0103 0.0092 0.0034 -0.0078 0.0103 -0.0619 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0064 0.0053 0.0048 0.0038 0.0038 0.0036 0.0034 0.0032 0.0031 0.0030 1 FE1 2py 0.0110 0.0514 -0.0149 -0.0172 0.0035 -0.0326 -0.0055 -0.0020 0.0046 -0.0019 2 FE1 2py 0.1030 0.4944 -0.1474 -0.1748 0.0331 -0.3361 -0.0581 -0.0216 0.0496 -0.0230 3 FE1 2py -0.0715 -0.4503 0.1365 0.2049 -0.0429 0.3814 0.0689 0.0264 -0.0606 0.0242 4 FE1 2py -0.2263 -0.6693 0.1760 -0.0227 0.5391 0.1668 0.0319 -0.2008 0.1453 -0.3609 5 FE1 2py -0.1266 -0.1694 -0.0055 -0.1837 -0.1480 -0.0481 0.0524 0.0584 -0.0293 0.0820 6 FE1 3d2- 0.4085 -0.1281 -0.0747 0.0627 0.0148 -0.0428 0.0196 -0.0265 0.0866 -0.0333 7 FE1 3d2- -0.6652 0.3059 0.2021 -0.0558 0.0457 0.1028 -0.0463 0.0668 -0.2083 0.1144 8 FE1 3d2- -0.1325 0.1067 0.0177 0.0413 -0.0834 0.0658 0.0933 -0.1077 0.0845 -0.0902 9 FE1 3d1- -0.3257 0.0975 0.0102 -0.0403 0.0163 0.0461 0.0031 -0.0001 -0.0648 -0.0036 10 FE1 3d1- 0.5482 -0.0836 0.0389 0.2285 0.0739 -0.0928 -0.0010 0.0130 0.1163 0.0696 11 FE1 3d1- 0.1785 0.0885 -0.1230 0.0851 -0.1553 0.0097 0.0528 0.1424 -0.0806 0.1073 12 FE1 4f3- 0.0057 -0.0021 0.0340 -0.0046 -0.0108 0.0111 -0.0008 -0.0170 0.0393 0.0380 13 FE1 4f2- -0.0013 0.0060 0.0349 0.0491 -0.0224 0.0238 -0.0031 0.0177 -0.0717 0.1159 14 FE1 4f1- -0.0058 -0.0120 0.0185 0.0753 -0.0212 -0.0099 -0.0092 0.0314 -0.0264 0.0880 15 FE2 2py -0.0160 -0.0511 -0.0031 -0.0028 0.0368 -0.0162 -0.0282 0.0183 0.0067 0.0224 16 FE2 2py -0.1508 -0.4964 -0.0335 -0.0308 0.3808 -0.1698 -0.3034 0.1989 0.0776 0.2390 17 FE2 2py 0.1235 0.4654 0.0289 0.0517 -0.4298 0.1694 0.3415 -0.2421 -0.0896 -0.3082 18 FE2 2py 0.2576 0.6862 -0.0498 -0.3575 -0.0459 -0.0007 0.6456 0.2490 0.0889 0.2354 19 FE2 2py 0.0172 0.1716 0.0281 -0.0064 0.0498 0.0426 -0.4006 -0.0001 0.0662 0.0020 20 FE2 3d2- -0.0948 -0.0248 0.0447 0.1209 0.0597 -0.2114 -0.0683 0.0860 0.0565 0.0569 21 FE2 3d2- 0.0824 -0.0992 0.0642 -0.1653 -0.0802 0.2184 0.2141 -0.1977 -0.1649 -0.1217 22 FE2 3d2- -0.0131 -0.0918 -0.0288 0.0463 -0.0458 0.1470 0.0912 0.2122 0.1074 0.1840 23 FE2 3d1- 0.0740 0.1196 -0.1471 -0.0908 -0.0885 0.3348 0.1015 0.0078 0.0180 0.0282 24 FE2 3d1- 0.0121 -0.0656 0.1592 -0.0173 0.1183 -0.3913 -0.3275 -0.0869 -0.0402 -0.1467 25 FE2 3d1- 0.1095 0.1498 -0.0357 -0.1526 -0.0020 -0.0121 0.0576 0.2760 0.1051 0.2986 26 FE2 4f3- 0.0065 -0.0013 0.0342 -0.0094 0.0014 -0.0002 -0.0055 0.0638 0.0325 -0.0323 27 FE2 4f2- -0.0021 0.0014 -0.0152 -0.0107 0.0112 0.0235 -0.0080 0.0247 0.0202 0.0301 28 FE2 4f1- -0.0140 0.0219 0.0048 0.0544 -0.0213 0.0033 -0.0129 0.0240 0.0122 0.0339 29 H23 1s 0.0327 -0.0209 -0.0885 -0.3327 0.1742 -0.0494 0.0172 -0.0499 -0.1202 -0.0065 30 H23 1s 0.0616 0.0227 -0.0440 -0.1674 0.1077 -0.0281 0.0159 -0.0463 0.0395 -0.1045 31 O1 2py -0.1613 0.0128 -0.0526 -0.0304 0.0215 0.0190 0.0277 -0.0298 -0.1172 0.0441 32 O1 2py 0.2871 -0.0333 0.0402 0.1059 -0.0485 -0.0437 -0.0561 0.0537 0.2073 -0.0792 33 O1 2py 0.2287 -0.0216 0.0277 0.1399 0.0311 -0.1079 0.0161 -0.1347 -0.2816 -0.0287 34 O1 3d2- 0.1714 -0.0390 -0.0234 0.2717 -0.1213 -0.0684 -0.0330 -0.3088 -0.7577 0.0412 35 O1 3d1- -0.1718 -0.0405 0.0329 -0.0423 -0.0841 -0.1502 0.0611 -0.8011 0.1805 -0.1383 36 O23 1s -0.0240 -0.0283 -0.2949 -0.1269 -0.6257 0.6187 0.0994 0.0004 0.3905 -0.5422 37 O23 1s -0.0853 -0.0370 -0.2323 -0.4106 -0.3782 0.4742 0.1070 0.0604 0.5017 -0.5609 38 O23 2px -0.3149 -0.0395 -0.9107 0.3843 0.0877 -0.2003 -0.0153 0.0201 -0.1152 0.0267 39 O23 2px 0.2404 0.0369 1.0004 -0.7383 -0.0095 0.2012 -0.0061 -0.0411 0.1903 -0.1119 40 O23 2px -0.0024 0.0682 0.2614 -0.1837 0.0865 0.1137 0.2138 -0.0462 -0.1818 0.0285 41 O23 2py -0.0027 0.0698 0.7218 0.1718 -0.0002 -0.0980 -0.0662 0.0445 -0.0296 0.1694 42 O23 2py 0.0347 -0.1254 -0.8955 -0.5470 0.1146 0.0110 0.0090 -0.1093 0.0762 -0.3806 43 O23 2py -0.0073 0.0343 -0.3235 0.0222 0.2195 0.0037 0.3445 -0.0934 -0.2001 -0.0525 44 O23 2pz 0.0795 0.5642 -0.1257 -0.0522 -0.0431 0.1615 0.0325 0.0117 -0.0038 0.0329 45 O23 2pz -0.1634 -1.0823 0.1162 0.0337 0.0770 -0.1055 0.0235 -0.1274 -0.0047 -0.1832 46 O23 2pz -0.0771 -0.9143 0.0012 0.0724 -0.0164 0.2588 0.0295 0.1758 0.0717 0.1144 47 O23 3d2- 0.0657 -0.0429 -0.2801 -0.4740 0.2964 -0.0466 0.1140 0.0190 -0.1129 0.3904 48 O23 3d1- 0.0103 0.4174 0.0268 -0.0261 -0.1563 -0.5809 -0.1609 0.3358 -0.1897 -0.4231 49 O23 3d0 -0.1480 0.0659 0.0522 0.4590 -0.3148 0.1734 -0.0004 0.1882 -0.0604 0.7560 50 O23 3d1+ 0.1453 0.2779 -0.0662 0.0404 -0.0111 -0.2454 -0.1205 -0.4255 0.4761 0.7684 51 O23 3d2+ 0.0254 -0.0200 -0.1490 0.5040 -0.1548 -0.0821 -0.0648 0.1036 0.4899 -0.2680 52 N12 1s 0.0132 0.0900 0.0249 0.1085 0.1930 0.0602 0.0212 -0.0232 0.0059 -0.0262 53 N12 2px -0.0495 -0.1485 -0.0121 -0.1752 -0.3037 -0.0858 -0.0447 0.0371 -0.0143 0.0505 54 N12 2px 0.0651 0.1081 0.0884 0.2951 0.5517 0.1585 0.0683 -0.0780 0.0688 -0.0749 55 N12 2py -0.0405 -0.2877 -0.0562 -0.2989 -0.5084 -0.1656 -0.0720 0.0646 -0.0233 0.0808 56 N12 2py 0.0235 0.2076 0.1613 0.5726 0.9673 0.3263 0.1492 -0.1075 0.0205 -0.1999 57 N12 2pz -0.0039 -0.2398 -0.0419 -0.2291 -0.4202 -0.1362 -0.0555 0.0555 -0.0063 0.0666 58 N12 2pz -0.0420 0.1379 0.1619 0.4329 0.8251 0.2405 0.0940 -0.1781 0.0597 -0.2086 59 N3 2py -0.0477 -0.0116 -0.0024 0.0842 -0.0984 0.0304 -0.0205 0.0217 0.0559 -0.0298 60 N3 2py -0.2011 0.0512 0.0121 0.1067 -0.0786 0.0748 -0.0008 -0.0281 0.0570 -0.0187 61 N45 1s -0.0258 -0.0394 0.0254 0.0253 -0.0026 -0.1240 0.2069 0.0303 0.0058 0.0158 62 N45 2px 0.0591 0.0763 -0.0396 -0.0621 -0.0154 0.2349 -0.2863 -0.0567 -0.0216 -0.0209 63 N45 2px 0.0005 -0.0009 0.0336 0.0023 -0.0287 -0.1877 0.7087 0.0596 -0.0093 -0.0755 64 N45 2py 0.0902 0.1431 -0.0932 -0.1066 -0.0211 0.4105 -0.4922 -0.0821 -0.0279 -0.0150 65 N45 2py 0.0063 0.0052 0.0291 0.0321 -0.0877 -0.3175 1.3110 0.1149 0.0160 0.1066 66 N45 2pz -0.0664 -0.1217 0.0719 0.0763 0.0222 -0.3464 0.4232 0.0667 0.0161 0.0162 67 N45 2pz -0.0538 -0.0369 0.0056 0.0265 0.0979 0.1830 -1.0223 -0.2281 -0.0542 -0.2038 68 N6 2py -0.0018 0.0069 -0.0013 -0.0016 0.0021 0.0051 -0.0039 0.0094 0.0064 0.0089 69 N6 2py 0.0032 0.0066 -0.0179 0.0127 -0.0162 0.0147 0.0312 0.1170 0.0343 0.0707 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0029 0.0027 0.0026 0.0024 0.0023 0.0022 0.0022 0.0021 0.0019 0.0019 1 FE1 2py 0.0176 -0.0044 0.0457 -0.0560 0.0294 -0.0152 -0.0100 0.0012 0.0070 0.0021 2 FE1 2py 0.1873 -0.0305 0.5454 -0.6436 0.3420 -0.1727 -0.1223 0.0126 0.0963 0.0304 3 FE1 2py -0.2391 0.0595 -0.6563 0.8181 -0.4404 0.2297 0.1579 -0.0168 -0.1456 -0.0327 4 FE1 2py 0.2465 -0.3761 0.0729 -0.4520 0.3632 0.0521 -0.0843 -0.0069 0.1711 0.0069 5 FE1 2py -0.0111 0.0103 0.0481 -0.0729 0.0145 0.0125 0.0594 -0.0122 0.2757 -0.3632 6 FE1 3d2- 0.1172 -0.1356 0.0385 0.0991 -0.0188 0.0180 0.0114 -0.0082 0.0127 -0.0549 7 FE1 3d2- -0.2606 0.3626 -0.0283 -0.3136 0.0723 -0.0871 -0.0390 0.0278 -0.0525 0.1836 8 FE1 3d2- 0.2176 -0.1450 0.0643 0.2371 -0.0743 -0.0460 0.0152 -0.0059 -0.0383 -0.0765 9 FE1 3d1- -0.0683 0.0523 -0.0959 0.0283 -0.0270 0.0031 -0.0025 -0.0007 0.0287 -0.0241 10 FE1 3d1- 0.1735 -0.0580 0.3254 -0.1634 0.0962 -0.0735 -0.0104 0.0117 -0.1222 0.1409 11 FE1 3d1- -0.2927 0.1904 0.0099 -0.0232 -0.0427 -0.0524 -0.0523 -0.0147 0.1522 -0.1908 12 FE1 4f3- 0.0092 0.1778 0.1092 0.4308 0.4933 0.0341 0.0331 -0.0148 0.6021 0.3954 13 FE1 4f2- -0.0359 0.4223 0.5143 0.4080 0.1652 0.0871 0.0047 -0.0363 -0.4205 -0.3539 14 FE1 4f1- 0.0064 0.1765 0.4385 -0.0178 -0.7431 0.1640 0.0318 0.0086 0.3059 0.2606 15 FE2 2py -0.0116 -0.0053 0.0130 0.0112 -0.0080 -0.0643 -0.0086 0.0043 -0.0007 0.0032 16 FE2 2py -0.1372 -0.0651 0.1430 0.1381 -0.0950 -0.7829 -0.1024 0.0487 -0.0141 0.0459 17 FE2 2py 0.1574 0.0766 -0.1933 -0.1725 0.1245 1.0414 0.1397 -0.0637 0.0198 -0.0634 18 FE2 2py -0.2994 -0.0022 0.1081 0.2993 -0.2145 -0.8416 -0.1546 0.0342 -0.0630 0.0609 19 FE2 2py 0.0556 -0.0819 0.0179 0.0626 -0.0399 0.0466 0.0006 -0.0010 -0.0368 0.0445 20 FE2 3d2- -0.0391 -0.0541 0.0090 -0.0222 0.0357 0.1420 -0.0040 -0.0121 0.0071 -0.0246 21 FE2 3d2- 0.1020 0.1617 -0.0242 0.0241 -0.0740 -0.3966 0.0216 0.0382 -0.0042 0.0471 22 FE2 3d2- -0.0838 -0.1288 -0.0420 -0.0022 0.0311 0.0547 -0.0694 -0.0142 0.1176 -0.1343 23 FE2 3d1- 0.0083 -0.0186 0.0279 0.0309 -0.0350 -0.1286 -0.0243 0.0054 -0.0056 0.0264 24 FE2 3d1- -0.0136 0.0519 -0.0945 -0.0278 0.0514 0.3425 0.0575 -0.0201 -0.0130 -0.0338 25 FE2 3d1- -0.1371 -0.0631 0.0346 0.0327 -0.0113 0.2310 -0.0781 -0.0229 -0.0190 -0.0132 26 FE2 4f3- 0.0607 0.0702 -0.0439 -0.0380 -0.0291 -0.0733 0.0051 -0.9853 0.0007 0.0244 27 FE2 4f2- -0.0164 -0.0418 0.0402 -0.0296 0.0281 0.0045 0.4169 -0.0036 -0.0570 0.0516 28 FE2 4f1- -0.0004 -0.0363 0.0485 -0.0802 0.0480 -0.1326 0.8786 0.0138 -0.0483 0.0405 29 H23 1s -0.0182 0.0918 -0.0850 0.0264 -0.0433 0.0539 0.0533 -0.0032 0.1663 -0.2413 30 H23 1s -0.0261 -0.0729 -0.1521 -0.0055 0.1531 0.1649 -0.2073 0.0011 -0.4323 0.5547 31 O1 2py -0.0079 -0.0027 -0.0002 -0.0278 0.0222 -0.0841 -0.0238 -0.0093 0.0085 0.0216 32 O1 2py 0.0170 0.0082 0.0133 0.0579 -0.0458 0.1771 0.0634 0.0054 -0.0002 -0.0552 33 O1 2py -0.0947 0.1457 -0.0379 -0.0644 -0.0033 0.0176 0.0164 0.0345 -0.0593 0.0324 34 O1 3d2- -0.1647 0.1505 -0.1562 -0.0989 0.0324 -0.1214 -0.0073 -0.0305 0.0174 0.0987 35 O1 3d1- 0.3336 -0.0751 0.1025 0.1473 -0.0924 -0.1462 0.0214 -0.0259 -0.0475 -0.0146 36 O23 1s -0.3514 -0.2966 -0.2428 0.3952 -0.2155 0.3559 0.1693 -0.0675 0.5855 -0.8810 37 O23 1s -0.3623 -0.5311 -0.2739 0.4264 -0.2293 0.4110 0.2195 -0.0882 0.8730 -1.2316 38 O23 2px -0.0647 -0.1338 0.1703 0.0196 0.0491 -0.0152 0.0029 -0.0702 0.0941 -0.1012 39 O23 2px 0.0720 0.1358 -0.3790 0.0381 -0.0382 0.1563 -0.0529 0.0811 -0.2188 0.2544 40 O23 2px -0.0798 -0.2094 -0.0194 0.1156 -0.0666 0.0013 0.0131 0.0199 0.3193 -0.5359 41 O23 2py 0.1202 0.1578 0.0306 -0.1893 0.0124 -0.2609 -0.0048 0.0610 0.1873 -0.2331 42 O23 2py -0.2380 -0.3375 -0.2602 0.4051 -0.0088 0.7053 -0.0115 -0.1090 -0.3628 0.4133 43 O23 2py 0.0139 0.3263 -0.2632 0.0959 -0.0506 0.0216 0.0122 -0.0245 0.2513 -0.4082 44 O23 2pz -0.0353 0.0666 0.0875 -0.0767 0.0120 0.0271 -0.0421 -0.0016 -0.0782 0.1249 45 O23 2pz 0.1834 -0.2300 -0.2455 0.1447 -0.0186 -0.0862 0.0871 0.0029 0.2833 -0.3500 46 O23 2pz -0.1511 0.0132 0.0785 -0.3830 0.2832 0.4532 -0.0761 -0.0332 -0.1013 0.2105 47 O23 3d2- 0.6229 0.4768 -0.4628 0.0778 -0.1289 0.2197 0.1147 0.0598 -0.0925 0.0961 48 O23 3d1- 0.2578 -0.2196 -0.2544 0.6903 -0.2967 -0.3447 0.0382 0.0504 -0.0080 -0.0694 49 O23 3d0 0.7208 -0.4135 -0.0350 0.0509 0.0726 0.0098 -0.0931 -0.0113 0.0917 -0.1671 50 O23 3d1+ -0.6462 -0.0019 -0.3208 0.1330 -0.1102 -0.0367 -0.0041 -0.0721 0.0492 -0.0966 51 O23 3d2+ 0.2062 0.8810 -0.3520 -0.3067 -0.0027 -0.3130 -0.0322 0.1531 0.0686 -0.0543 52 N12 1s 0.0137 -0.0156 -0.0243 0.0417 -0.0171 0.0223 0.0074 -0.0011 -0.0275 0.0284 53 N12 2px -0.0283 0.0454 0.0321 -0.0892 0.0377 -0.0298 -0.0156 0.0079 -0.0163 0.0429 54 N12 2px -0.0539 0.0239 -0.0347 -0.0285 0.0588 0.0181 -0.0388 0.0026 -0.0853 0.1916 55 N12 2py -0.0205 0.0404 0.0936 -0.1815 0.0812 -0.0718 -0.0218 0.0039 0.1008 -0.0952 56 N12 2py 0.0705 -0.1129 0.0117 -0.0022 0.0359 0.0520 -0.0243 -0.0062 -0.0992 0.1177 57 N12 2pz -0.0126 0.0267 0.0815 -0.1283 0.0561 -0.0542 -0.0139 0.0030 0.0684 -0.0646 58 N12 2pz 0.1968 -0.1621 0.0239 0.0166 0.0236 0.0409 0.0075 -0.0012 -0.0497 0.0964 59 N3 2py -0.0142 -0.0140 -0.0089 0.0477 0.0118 0.0419 -0.0379 0.0033 -0.2955 0.3618 60 N3 2py 0.0459 0.0087 -0.0231 0.1040 -0.0246 0.0465 0.0034 0.0020 -0.1673 0.1787 61 N45 1s -0.0222 0.0004 -0.0028 -0.0082 0.0077 0.0488 0.0072 -0.0038 -0.0061 0.0049 62 N45 2px 0.0459 0.0158 0.0070 0.0205 -0.0272 -0.1415 -0.0215 0.0048 -0.0004 0.0127 63 N45 2px -0.0388 0.0716 0.0176 0.0174 -0.0195 -0.1906 -0.0161 -0.0337 -0.0703 0.1009 64 N45 2py 0.0670 0.0098 0.0276 0.0416 -0.0476 -0.2735 -0.0374 0.0219 0.0111 0.0079 65 N45 2py -0.1723 -0.0015 0.0181 0.0541 -0.0332 -0.1760 -0.0185 0.0327 0.0019 -0.0087 66 N45 2pz -0.0583 -0.0033 -0.0234 -0.0273 0.0354 0.2065 0.0188 -0.0138 -0.0052 -0.0145 67 N45 2pz 0.1811 0.0099 -0.0315 -0.0282 0.0233 0.1843 0.0240 -0.0034 0.0475 -0.0784 68 N6 2py -0.0031 -0.0077 0.0069 0.0017 -0.0015 -0.0142 0.0008 -0.0036 0.0046 -0.0074 69 N6 2py -0.0012 -0.0295 -0.0206 0.0097 -0.0014 0.0742 0.0053 -0.0350 0.0467 -0.0693 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0014 0.0013 0.0008 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 1 FE1 2py -0.0063 -0.0139 0.0061 -0.0008 0.0069 0.0033 -0.0014 0.0011 0.0006 -0.0005 2 FE1 2py -0.0769 -0.2141 0.0908 0.0133 0.1307 0.0890 -0.0370 0.0321 0.0395 -0.1336 3 FE1 2py 0.1408 0.3909 -0.1340 -0.0228 -0.2829 -0.1791 0.1004 -0.0582 -0.0806 0.2870 4 FE1 2py -0.6301 -1.6420 -0.4531 0.0570 1.5656 0.7619 -0.4278 0.1432 0.3253 -1.1505 5 FE1 2py 0.0131 0.1333 0.0331 -0.2389 -0.0390 -0.0884 0.1195 -0.2274 -0.0947 0.3349 6 FE1 3d2- -0.0220 -0.0653 0.0325 0.0519 0.0286 0.0038 -0.0179 -0.0393 -0.0132 0.0358 7 FE1 3d2- 0.1018 0.3889 -0.0297 -0.2250 -0.1085 -0.0081 0.0755 0.1847 0.0611 -0.1553 8 FE1 3d2- 0.0093 -0.3098 0.6569 0.8432 -0.3699 -0.1914 -0.0538 -0.4350 -0.3213 1.3871 9 FE1 3d1- -0.0358 -0.1878 -0.0617 -0.0275 -0.0201 -0.0098 0.0011 -0.0065 0.0011 -0.0328 10 FE1 3d1- 0.1538 0.8383 0.4219 0.0700 0.0495 0.0674 -0.0032 0.1085 0.0118 0.1458 11 FE1 3d1- 0.0552 -0.5429 0.0571 -0.3628 -1.2069 -0.8421 0.7952 0.1331 0.0034 -0.3600 12 FE1 4f3- 0.0043 0.0119 -0.0030 -0.0025 0.0011 -0.0021 -0.0071 0.0169 -0.0023 0.0054 13 FE1 4f2- -0.0294 -0.1053 -0.0851 -0.0067 0.0395 0.0361 -0.0353 -0.0164 0.0104 -0.0578 14 FE1 4f1- -0.0168 -0.0870 -0.0767 0.0297 0.0427 0.0030 -0.0301 -0.0074 0.0015 -0.0097 15 FE2 2py -0.0011 0.0114 0.0019 0.0035 -0.0086 -0.0030 -0.0024 0.0000 0.0000 -0.0004 16 FE2 2py 0.0998 0.1092 0.0373 0.0307 -0.1358 -0.0530 -0.0832 -0.0384 0.0041 -0.0939 17 FE2 2py -0.2127 -0.1820 -0.0690 -0.0833 0.2847 0.1217 0.1803 0.0760 -0.0069 0.1851 18 FE2 2py 0.8199 0.3096 -0.4203 0.8605 -1.6857 -0.8373 -0.5086 -0.4621 -0.0832 -0.4298 19 FE2 2py 0.0329 0.0680 0.1321 -0.0572 -0.0347 0.0348 -0.0029 -0.1217 0.0520 -0.4051 20 FE2 3d2- 0.0144 0.0372 0.0216 -0.0206 -0.0267 -0.0973 -0.0503 -0.0218 0.0074 -0.0469 21 FE2 3d2- -0.0567 -0.0594 -0.0174 0.0536 0.1277 0.4446 0.1804 0.0917 -0.0233 0.1911 22 FE2 3d2- -0.3332 -0.4890 0.2811 -0.9432 0.5772 -1.1554 0.1227 -0.0661 -0.0129 -0.2781 23 FE2 3d1- -0.0568 -0.0383 0.0241 -0.1005 0.1127 -0.0161 0.0969 0.0393 0.0010 0.0002 24 FE2 3d1- 0.2206 0.0372 -0.2471 0.4743 -0.4838 0.0248 -0.3516 -0.1727 -0.0126 0.0293 25 FE2 3d1- 0.2356 -0.0719 -0.0727 -0.1402 -0.6579 -1.4513 0.1537 0.2089 0.0011 -0.5195 26 FE2 4f3- -0.0018 0.0062 0.0006 0.0042 0.0082 -0.0064 0.0016 -0.0151 0.0317 0.0114 27 FE2 4f2- 0.8323 -0.2299 0.1127 -0.1271 0.1583 0.0233 0.0492 0.0113 -0.0075 0.0454 28 FE2 4f1- -0.3920 0.0618 -0.1084 0.0642 -0.0633 -0.0775 -0.0301 -0.0102 0.0009 -0.0215 29 H23 1s 0.0678 0.1215 -0.7415 0.6525 0.5271 -0.1374 1.1938 0.5235 0.0982 0.0403 30 H23 1s 0.1995 -0.2914 -2.2929 -0.2138 -0.2774 -0.2774 -0.5330 -1.1448 -0.4296 0.8195 31 O1 2py 0.0069 -0.0708 0.0048 0.1141 0.1118 -0.2127 -0.1333 0.0120 -0.1004 0.2098 32 O1 2py -0.0182 0.2235 0.0313 -0.3122 -0.2654 0.5627 0.3962 -0.0214 0.2417 -0.5194 33 O1 2py 0.0376 0.3203 -0.2862 0.1767 0.1818 0.1236 -0.0781 0.2939 -0.1889 0.6928 34 O1 3d2- 0.0576 -0.1188 -0.0654 0.0532 -0.0463 0.0139 -0.0935 -0.0064 0.0298 -0.1395 35 O1 3d1- 0.0793 0.1295 -0.0137 -0.0525 -0.0826 -0.0935 -0.0031 0.0330 -0.0181 -0.0522 36 O23 1s 0.1628 -0.4608 0.0722 0.7139 -0.1871 0.0002 -1.1824 0.0408 0.2229 -1.0604 37 O23 1s 0.4150 -0.6520 0.1826 1.5124 -0.1733 0.0923 -2.3558 0.3462 0.5610 -2.5237 38 O23 2px -0.0022 0.2685 0.3500 -0.0684 0.0390 0.1528 0.0555 -0.0135 -0.0279 -0.1506 39 O23 2px 0.0626 -0.8444 -1.3478 0.4521 -0.0930 -0.5591 -0.1876 -0.0506 0.0231 0.3574 40 O23 2px 0.0005 -0.1516 0.0594 0.2504 0.4478 -0.6210 -0.0860 -0.7478 -0.2870 0.2101 41 O23 2py 0.0116 0.1798 0.6091 -0.0787 0.0519 0.0210 -0.0912 0.1708 0.0718 -0.0012 42 O23 2py 0.0859 -0.7572 -2.2573 0.5655 -0.1436 -0.2384 0.2630 -0.5622 -0.1885 -0.0355 43 O23 2py -0.0157 -0.0154 -0.4137 0.2334 0.1092 -0.2470 0.1752 0.0537 -0.1386 0.9216 44 O23 2pz 0.1340 0.1941 0.1244 0.2447 -0.3735 -0.1830 0.0821 0.1343 0.0123 0.0989 45 O23 2pz -0.6295 -0.9214 -0.4079 -0.8813 1.6282 0.8059 -0.1804 -0.3603 0.0061 -0.4279 46 O23 2pz -0.4676 -1.0445 0.3646 -0.4898 0.1168 -1.1328 1.0852 1.4670 0.3503 -0.3370 47 O23 3d2- -0.1031 -0.3136 0.4180 -0.1828 -0.3281 0.0886 -0.4824 -0.2037 -0.0057 -0.1523 48 O23 3d1- -0.1349 -0.4763 0.0076 -0.0505 0.1993 0.0511 0.1599 0.0669 0.0330 0.0167 49 O23 3d0 0.0963 -0.0565 -0.4660 0.2596 0.0892 0.0082 0.2082 0.0483 0.0415 -0.1349 50 O23 3d1+ -0.1718 -0.4296 0.0002 -0.0094 0.1863 0.1450 0.0747 0.0921 -0.0319 0.0433 51 O23 3d2+ 0.1402 0.0302 -0.3232 0.1804 0.1679 -0.0565 0.1555 0.0770 0.0081 -0.0197 52 N12 1s 0.0007 0.0377 0.0064 0.0162 0.0182 0.0235 0.0138 0.0123 0.0112 -0.0390 53 N12 2px -0.0169 -0.0556 0.2029 0.4034 0.2146 -0.0916 0.1324 -0.6710 -0.1576 -0.1180 54 N12 2px -0.0510 -0.0725 -0.0751 0.0994 0.4197 0.0567 0.0849 -0.3467 0.0894 -0.9117 55 N12 2py -0.0304 -0.1954 -0.0411 -0.0430 0.0438 0.0266 -0.3402 0.3340 0.0794 0.2088 56 N12 2py -0.0482 0.0190 -0.1354 -0.1012 0.3989 0.1728 -0.4468 0.5349 0.1954 -0.1820 57 N12 2pz -0.0099 -0.1007 0.1006 -0.1520 -0.3894 -0.1021 0.4875 -0.0452 -0.0437 -0.0649 58 N12 2pz -0.0640 -0.0712 -0.0399 0.0953 0.1844 0.3663 -0.0309 -0.0012 -0.0044 0.0161 59 N3 2py -0.0620 -0.1059 0.2351 0.2241 0.0681 0.0208 0.0635 0.3640 0.1099 -0.1171 60 N3 2py 0.0202 0.1480 0.1556 0.1493 -0.0605 -0.0538 -0.0821 -0.2621 -0.1643 0.6493 61 N45 1s 0.0105 0.0210 -0.0038 0.0009 -0.0084 0.0277 0.0112 0.0095 0.0001 -0.0018 62 N45 2px -0.0347 -0.0307 0.0404 -0.1877 0.1886 -0.2867 0.0212 0.1785 -0.6721 -0.3128 63 N45 2px 0.1120 0.1224 -0.0907 0.2932 -0.1519 0.2573 -0.0218 0.2133 -0.5167 -0.1781 64 N45 2py -0.0017 -0.0171 0.0024 0.0827 -0.0856 -0.2545 -0.1238 -0.0775 0.4576 -0.0271 65 N45 2py 0.1223 0.0766 -0.1060 0.2899 -0.2222 -0.1904 -0.0909 -0.0619 0.3503 0.0100 66 N45 2pz 0.0484 0.0221 -0.0845 0.1362 -0.1187 -0.5178 -0.1351 0.1032 0.0919 -0.2731 67 N45 2pz -0.0988 -0.0146 0.0691 0.1013 0.2473 0.1320 -0.1277 -0.1127 0.0801 -0.0789 68 N6 2py 0.0308 0.0178 -0.0408 0.2151 -0.2225 0.1764 -0.1281 0.1143 -0.3844 -0.0221 69 N6 2py -0.0381 -0.0872 0.0234 -0.1124 -0.0550 -0.2486 -0.0558 0.1066 -0.3445 -0.0738 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0004 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 2py -0.0003 -0.0006 -0.0048 0.0027 0.0055 0.0085 -0.0012 -0.0001 -0.0151 -0.0215 2 FE1 2py 0.0993 0.0999 0.0843 -0.0566 -0.0545 -0.0907 0.0274 -0.0009 0.0103 0.0047 3 FE1 2py -0.1916 -0.2428 -0.1765 0.1405 0.1084 0.2109 -0.0700 0.0023 -0.0391 -0.0263 4 FE1 2py 0.3146 1.0973 0.5199 -0.8605 -0.8586 -1.3007 0.9128 0.3199 -0.0803 0.0236 5 FE1 2py 0.4005 -0.3757 0.8197 -0.3149 -0.1753 -0.7797 0.5870 0.3771 1.5394 0.6208 6 FE1 3d2- -0.0005 -0.0435 0.0085 -0.0681 0.0373 0.0114 0.0267 -0.0160 0.0098 0.0092 7 FE1 3d2- 0.0713 0.1958 -0.0206 0.4023 -0.1975 -0.0637 -0.1935 0.0805 -0.0607 -0.0480 8 FE1 3d2- -0.2531 -1.3999 0.1964 -2.1720 0.7772 0.5808 0.7711 -0.7475 -0.0056 -0.1594 9 FE1 3d1- -0.0243 0.0411 -0.0206 0.0304 -0.0119 -0.0016 -0.0059 0.0068 0.0103 0.0134 10 FE1 3d1- 0.2153 -0.1664 0.1306 -0.1289 0.0551 0.0300 -0.0406 -0.0649 -0.0585 -0.0900 11 FE1 3d1- -0.5718 -0.2597 -0.4339 2.4576 -0.0418 0.7266 -0.5107 0.4802 -0.2243 0.4570 12 FE1 4f3- -0.0030 0.0072 -0.0027 -0.0009 -0.0031 0.0154 0.0023 0.0097 0.0162 -0.0088 13 FE1 4f2- -0.0066 0.0368 0.0125 -0.0288 0.0043 -0.0209 0.0141 -0.0098 0.0043 -0.0104 14 FE1 4f1- -0.0166 0.0193 0.0051 -0.0283 -0.0017 -0.0168 0.0071 0.0108 -0.0077 0.0020 15 FE2 2py 0.0008 0.0008 0.0000 -0.0001 -0.0088 -0.0104 0.0078 0.0090 -0.0016 -0.0187 16 FE2 2py -0.0688 -0.0316 0.0640 0.0197 0.1382 0.1250 -0.0867 -0.0312 0.0042 0.0088 17 FE2 2py 0.1763 0.0577 -0.1540 -0.0372 -0.2990 -0.2700 0.1919 0.0832 -0.0148 -0.0400 18 FE2 2py -1.3474 -0.6152 0.5797 0.1111 1.3513 1.4060 -0.6742 -0.1161 -0.1508 0.2407 19 FE2 2py -0.3217 -0.2350 -0.1282 -0.1674 0.5859 0.6280 0.0632 -0.3770 -0.3280 -0.3470 20 FE2 3d2- -0.1578 -0.0132 0.0138 -0.0048 -0.0295 -0.0396 0.0846 -0.0060 0.0021 0.0085 21 FE2 3d2- 0.7128 0.0657 -0.1192 -0.0077 0.0878 0.1834 -0.4838 0.0117 -0.0139 -0.0360 22 FE2 3d2- -0.6261 0.0766 0.4341 0.9318 0.3728 -0.8017 2.5170 0.5420 0.1079 -0.2172 23 FE2 3d1- 0.2097 0.0022 0.0233 0.0510 0.0959 0.0382 -0.0235 0.0116 -0.0022 -0.0064 24 FE2 3d1- -0.9667 -0.0603 -0.0814 -0.2832 -0.4503 -0.1605 0.0910 -0.0535 0.0139 0.0489 25 FE2 3d1- -0.0398 0.1894 1.2860 1.6164 1.6639 0.5744 0.3576 0.2675 0.0136 -0.2456 26 FE2 4f3- 0.0039 0.0108 0.0032 0.0003 -0.0076 0.0145 0.0036 -0.0010 -0.0079 0.0157 27 FE2 4f2- 0.0614 0.0071 -0.0666 0.0069 -0.0197 -0.0222 0.0214 0.0091 -0.0105 0.0018 28 FE2 4f1- -0.0434 -0.0012 0.0332 0.0014 0.0216 0.0101 -0.0109 0.0113 -0.0060 0.0136 29 H23 1s -0.4785 -0.3116 -0.2983 0.0830 0.1019 0.0820 0.5943 -0.9803 0.3509 0.0547 30 H23 1s 0.2383 -0.1385 0.5111 -0.7250 -0.2638 -0.2962 -0.3599 4.1561 -1.7718 -0.3416 31 O1 2py -0.0567 0.2841 0.0456 -0.0037 -0.0025 0.0659 0.0141 -0.0436 0.0209 -0.0236 32 O1 2py 0.2028 -0.8029 -0.2304 0.0897 -0.0898 -0.1908 -0.1430 0.1694 -0.0848 0.1296 33 O1 2py 0.2390 1.6669 -0.7563 0.8825 -1.3542 0.9845 -1.4104 0.2158 -0.2031 -0.0491 34 O1 3d2- -0.0431 0.0076 0.1409 -0.0830 0.1423 -0.0794 0.0467 -0.0410 0.0175 -0.0220 35 O1 3d1- -0.0736 0.0066 0.0222 0.1444 0.0243 0.0044 0.0326 0.0413 0.0204 -0.0247 36 O23 1s -0.6334 0.9492 0.7173 -0.2425 0.2561 -0.1673 -0.4894 -0.3776 0.1719 0.0250 37 O23 1s -1.0933 2.2637 1.7597 -0.4512 0.8922 -0.2446 -1.1801 -1.4731 0.7020 0.0246 38 O23 2px 0.2001 -0.0035 0.0147 0.0770 -0.2092 0.3047 0.0256 0.0068 0.0311 0.0166 39 O23 2px -0.9315 0.0545 0.1368 -0.4339 0.7037 -0.9548 0.1734 0.0111 -0.1241 -0.1120 40 O23 2px -0.1027 -0.2910 1.0126 -0.9427 -0.6069 1.9482 2.3914 1.9794 -0.4066 -0.1043 41 O23 2py 0.1337 0.0791 -0.0708 0.0953 0.1151 -0.1372 -0.2012 -0.1078 -0.0347 -0.0050 42 O23 2py -0.9451 -0.2436 0.2793 -0.4955 -0.3577 0.3088 0.8205 0.5197 0.0593 0.0566 43 O23 2py -0.2851 -0.2070 -0.9205 -0.0137 -0.0127 -1.2815 -0.9168 2.9045 -2.8108 -0.5171 44 O23 2pz -0.1188 -0.1374 0.2913 0.0780 -0.1344 -0.0106 -0.0733 0.0049 0.0039 0.0260 45 O23 2pz 0.7844 0.7057 -1.0452 -0.3589 0.3217 -0.1919 0.3848 0.0793 -0.0237 -0.1219 46 O23 2pz 0.6009 0.6128 2.8955 2.6610 -2.1643 -2.5174 1.2978 1.1203 0.7063 0.3436 47 O23 3d2- -0.0987 0.1027 0.0539 -0.0330 -0.1585 0.0514 -0.0471 0.0590 0.0259 0.0373 48 O23 3d1- 0.3307 0.0685 0.1145 0.0697 -0.0215 -0.0793 -0.0005 0.0311 -0.0075 0.0280 49 O23 3d0 -0.1858 -0.0516 -0.0378 -0.0003 -0.0818 0.0171 -0.0138 -0.0406 0.0115 0.0622 50 O23 3d1+ 0.2577 0.0268 0.0252 -0.1186 -0.0317 -0.0394 -0.0312 0.0142 0.0597 -0.0357 51 O23 3d2+ 0.0279 0.0616 0.1537 -0.0595 0.0932 0.1280 0.1499 -0.0446 0.0625 -0.0353 52 N12 1s -0.0106 -0.0037 -0.0158 0.0493 0.0162 0.0880 0.0070 0.0061 -0.6965 -0.9420 53 N12 2px 0.0151 -0.1553 -0.0454 0.3552 0.0319 -0.2484 -0.1390 0.1164 0.5438 -0.4161 54 N12 2px 0.0261 0.3832 -0.1820 0.8963 -0.1382 -0.1787 -0.2405 0.1988 -0.9446 0.6325 55 N12 2py -0.0579 -0.4309 0.0487 0.2171 -0.0625 0.2605 0.1091 -0.0865 -0.2373 0.0331 56 N12 2py 0.0888 0.0871 0.1602 0.1902 -0.2268 -0.0814 0.0468 -0.0280 -0.0490 -0.3185 57 N12 2pz -0.0363 0.4509 -0.0803 -0.4644 0.0880 -0.0161 0.0474 0.0866 -0.2533 0.0415 58 N12 2pz 0.1795 0.6060 -0.0251 -1.0647 0.0919 -0.1735 -0.0336 -0.3602 0.0643 -0.3840 59 N3 2py -0.2024 0.0408 -0.2444 -0.0469 0.1810 0.1636 -0.0155 0.4228 0.2030 0.0439 60 N3 2py 0.2138 -0.4172 0.4436 -0.6424 -0.0519 -0.2772 0.1991 -0.8951 -0.3633 -0.2012 61 N45 1s -0.0226 -0.0024 -0.0138 -0.0306 -0.0944 -0.0806 0.0721 0.0298 0.0361 -0.1636 62 N45 2px -0.0952 -0.2564 -0.0107 -0.2913 -0.2106 -0.0244 -0.2905 -0.0793 -0.1019 0.1037 63 N45 2px 0.2100 -0.3684 -0.0255 -0.5254 -0.1968 0.0847 -0.9594 -0.0830 0.1028 -0.0395 64 N45 2py 0.2632 -0.0225 -0.3796 -0.1106 -0.2004 -0.0743 0.2755 -0.0559 0.1800 -0.3095 65 N45 2py 0.6090 0.0053 -0.0404 0.0084 0.3207 0.3719 -0.2261 0.0264 -0.1847 0.4790 66 N45 2pz 0.4452 -0.1309 -0.3112 -0.2097 -0.2028 -0.0128 -0.0854 -0.1097 0.1344 -0.2760 67 N45 2pz 0.2385 -0.3702 -0.7392 -0.8501 -0.6029 -0.0501 -0.0057 -0.1085 -0.1957 0.4402 68 N6 2py 0.2374 0.0881 -0.2298 0.1639 0.1038 -0.1567 0.3869 -0.0052 -0.1639 0.3379 69 N6 2py 0.0934 0.1419 -0.0576 0.4678 0.4883 -0.1849 0.6264 0.0930 0.1991 -0.6072 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0016 0.0110 0.0081 -0.0663 0.0564 0.0448 -0.6157 0.6639 0.8545 2 FE1 2py 0.0052 -0.0008 0.0004 -0.0055 0.0089 0.0145 -0.4099 0.4519 0.5998 3 FE1 2py -0.0219 0.0102 0.0065 -0.0784 0.0515 0.0191 0.2215 -0.2586 -0.3805 4 FE1 2py 0.2803 -0.2728 -0.0645 0.4927 0.0442 -0.1235 0.4691 0.1184 0.8241 5 FE1 2py 0.1346 0.3228 -0.2521 0.4538 -2.8423 -0.6077 0.2227 0.0983 0.5312 6 FE1 3d2- 0.0005 -0.0055 -0.0009 0.0020 0.0013 -0.0041 0.0003 -0.0005 -0.0007 7 FE1 3d2- -0.0216 0.0397 0.0027 -0.0270 -0.0406 0.0295 -0.0041 0.0100 0.0019 8 FE1 3d2- 0.0230 -0.3172 -0.3595 0.3297 1.5627 -0.0722 -0.0355 -0.0500 -0.1943 9 FE1 3d1- 0.0055 -0.0022 0.0100 0.0026 -0.0010 -0.0004 -0.0014 -0.0035 0.0010 10 FE1 3d1- -0.0536 0.0270 -0.0806 0.0013 0.0106 0.0000 -0.0103 0.0291 -0.0130 11 FE1 3d1- -0.1742 0.0336 0.7413 -1.1673 0.1721 0.4036 -0.0096 -0.0196 -0.3374 12 FE1 4f3- 0.0002 0.0016 -0.0139 -0.0029 0.0070 -0.0004 -0.0010 0.0004 0.0001 13 FE1 4f2- 0.0068 0.0012 -0.0044 0.0087 0.0028 0.0004 -0.0032 -0.0003 0.0026 14 FE1 4f1- -0.0015 -0.0076 -0.0052 -0.0053 -0.0039 0.0007 0.0016 -0.0006 0.0047 15 FE2 2py 0.0148 0.0093 0.0108 0.0222 -0.0106 -0.0984 0.2359 1.0436 -0.6358 16 FE2 2py -0.0115 0.0059 0.0035 0.0051 -0.0042 -0.0163 0.1546 0.7128 -0.4505 17 FE2 2py 0.0473 -0.0088 0.0038 0.0112 -0.0004 -0.0941 -0.0772 -0.4148 0.2956 18 FE2 2py -0.3129 0.0123 0.1767 -0.2312 0.6169 0.7771 0.4487 0.2716 -0.2854 19 FE2 2py 0.4376 -0.2288 0.0869 -0.1298 0.7658 0.3403 -2.8523 -0.3838 -1.9449 20 FE2 3d2- 0.0131 -0.0182 -0.0075 -0.0037 -0.0019 0.0053 0.0013 -0.0011 0.0013 21 FE2 3d2- -0.0967 0.1043 0.0193 0.0481 -0.0010 -0.0286 -0.0119 0.0124 -0.0045 22 FE2 3d2- 0.8171 -0.1121 0.6584 -1.0650 -0.2117 -0.4561 0.7523 -0.0102 0.5521 23 FE2 3d1- -0.0205 0.0241 0.0101 -0.0051 -0.0006 -0.0072 -0.0044 0.0028 -0.0003 24 FE2 3d1- 0.1131 -0.1507 -0.0684 0.0505 0.0250 0.0585 0.0260 -0.0233 -0.0026 25 FE2 3d1- -0.0367 0.6388 0.8667 -1.0808 -0.0095 0.4048 -0.3979 -0.0108 -0.5442 26 FE2 4f3- 0.0149 0.0210 -0.0124 -0.0029 0.0026 0.0007 -0.0002 0.0001 -0.0005 27 FE2 4f2- -0.0013 -0.0106 -0.0066 0.0044 0.0041 -0.0020 -0.0041 0.0043 -0.0029 28 FE2 4f1- -0.0149 -0.0025 -0.0064 0.0048 0.0050 0.0004 0.0023 -0.0024 -0.0005 29 H23 1s 0.0895 -0.0501 -0.0919 -0.0971 -0.1653 -0.2076 -0.1024 -0.0655 -0.0560 30 H23 1s -0.0358 -0.0602 0.7247 0.3876 1.7795 1.2434 1.4833 0.0802 0.7085 31 O1 2py 0.0168 0.0117 0.0127 0.0085 0.0168 0.0098 0.0154 0.0024 0.0079 32 O1 2py -0.1025 -0.0893 -0.0491 -0.0312 -0.1306 -0.0580 -0.1145 -0.0238 -0.0609 33 O1 2py -0.1946 0.4263 -0.1906 0.2003 0.4151 0.4339 0.7328 0.0693 0.3768 34 O1 3d2- 0.0134 0.0036 0.0217 0.0110 -0.0144 0.0035 -0.0166 0.0069 -0.0066 35 O1 3d1- -0.0007 -0.0143 0.0187 -0.0319 -0.0131 -0.0013 0.0091 0.0017 -0.0068 36 O23 1s -0.0798 0.1436 -0.0743 0.2385 -0.3621 0.1833 -0.1896 0.0279 -0.0920 37 O23 1s -0.2430 0.5223 -0.2533 0.6644 -1.2841 0.3966 -0.8019 0.1622 -0.3724 38 O23 2px -0.0494 0.0000 -0.0357 -0.0138 -0.0405 -0.0212 -0.0330 0.0219 -0.0110 39 O23 2px 0.2160 -0.0347 0.2199 0.1045 0.2463 0.1711 0.2216 -0.0444 0.0980 40 O23 2px 0.3920 -0.0128 -0.2153 -0.4418 1.7560 0.2758 1.2678 0.0876 0.6252 41 O23 2py -0.0432 0.0249 -0.0071 -0.0034 -0.0122 -0.0125 -0.0081 0.0441 0.0069 42 O23 2py 0.2183 -0.1318 0.0486 0.0685 0.1561 0.1744 0.1204 -0.1279 0.0235 43 O23 2py -0.5222 -0.4770 1.1608 0.1015 3.4305 1.3156 3.6751 0.2997 1.8996 44 O23 2pz -0.0326 -0.0014 -0.0260 -0.0170 0.0051 0.0560 0.0053 0.0045 -0.0019 45 O23 2pz 0.2179 0.0131 0.1558 0.1805 -0.0586 -0.4196 -0.0594 -0.0483 0.1391 46 O23 2pz 0.0603 0.1135 0.0020 -1.1828 -2.3482 0.4481 1.4226 0.1922 1.3429 47 O23 3d2- 0.0141 -0.0177 -0.0302 0.0032 -0.0189 0.0056 -0.0093 -0.0060 -0.0053 48 O23 3d1- 0.0014 0.0367 0.0131 0.0000 -0.0418 -0.0145 0.0216 0.0052 0.0111 49 O23 3d0 -0.0221 -0.0369 -0.0276 0.0160 -0.0323 0.0161 0.0045 -0.0025 0.0023 50 O23 3d1+ -0.0427 -0.0230 -0.0268 0.0365 0.0083 -0.0147 0.0018 0.0001 0.0137 51 O23 3d2+ 0.0291 0.0505 -0.0182 -0.0041 0.0045 0.0018 -0.0143 0.0103 -0.0067 52 N12 1s 0.0107 0.1938 -0.5609 0.2861 -0.6173 -0.1473 0.0465 -0.0142 0.0703 53 N12 2px 0.0881 0.1395 -0.4764 0.0964 0.2949 -0.0174 0.0065 -0.0035 0.0097 54 N12 2px -0.1492 -0.1862 1.0243 -0.3602 -0.7440 0.0895 -0.0265 0.0284 0.0091 55 N12 2py 0.1211 0.1300 0.3568 0.5212 -0.2065 -0.0371 -0.0174 0.0097 0.0387 56 N12 2py -0.2248 -0.2751 -0.7319 -1.0983 0.7724 0.1462 0.1453 -0.0142 -0.0288 57 N12 2pz -0.1831 -0.1919 -0.2244 -0.5869 -0.2935 -0.0285 -0.0013 0.0061 -0.0111 58 N12 2pz 0.3259 0.2570 0.1823 1.4876 1.0542 0.0275 0.0247 0.0006 0.1242 59 N3 2py 0.0445 0.0779 -0.0084 0.0496 -0.1339 -0.0172 -0.0026 0.0038 0.0070 60 N3 2py -0.1032 -0.2336 -0.1799 0.0138 0.5763 0.0173 0.0682 -0.0221 -0.0064 61 N45 1s -0.9890 0.9928 0.3090 -0.1388 0.0820 0.0208 -0.2422 -0.0579 -0.1747 62 N45 2px 0.5033 0.6516 0.0147 -0.2970 0.0241 -0.0752 0.0440 -0.0058 0.0080 63 N45 2px -1.1395 -1.0442 -0.2633 0.9152 -0.0276 0.2705 -0.0275 0.0815 0.0003 64 N45 2py -0.2099 -0.1382 0.2127 0.0071 -0.1211 0.5087 -0.0825 0.0143 -0.0895 65 N45 2py 0.0646 0.4586 -0.2884 -0.0529 0.2846 -1.0952 0.6573 0.0440 0.4611 66 N45 2pz 0.3853 0.0581 0.2332 -0.1917 -0.1675 0.5117 0.1335 0.0199 0.0451 67 N45 2pz -0.4600 -0.4028 -0.6907 0.7077 0.4097 -1.1533 -0.7444 -0.1521 -0.2657 68 N6 2py 0.0210 0.1433 -0.3669 0.1407 0.0076 0.3504 -0.0683 0.0125 -0.0556 69 N6 2py 0.1136 -0.1524 0.9156 -0.5940 -0.0064 -0.8473 0.3261 -0.0509 0.2386 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.4776 2.4934 0.4543 0.7857 1.8210 3.7755 0.0622 0.0188 0.0624 0.0310 2px 2.2701 2.1700 0.0000 0.0000 1.5149 2.3775 0.6148 0.1591 0.5926 1.1687 2pz 2.2923 2.3783 0.0000 0.0000 1.6439 3.4588 1.2388 0.7689 1.2318 0.6273 3d0 1.0230 2.0020 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.0932 0.9178 0.0000 0.0000 0.0035 0.0068 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0428 1.3629 0.0000 0.0000 0.0072 0.0091 0.0000 0.0000 0.0000 0.0000 4f0 0.0022 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0023 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.2230 2.0672 0.0000 0.0000 1.8983 3.1018 1.8044 0.7801 1.7468 -0.0144 3d2- 1.4191 1.4091 0.0000 0.0000 0.0034 0.0132 0.0000 0.0000 0.0000 0.0000 3d1- 1.6785 0.8558 0.0000 0.0000 0.0033 0.0071 0.0000 0.0000 0.0000 0.0000 4f3- 0.0022 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0024 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0024 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 15.5353 15.6712 0.4543 0.7857 6.9005 12.7596 3.7203 1.7269 3.6337 1.8126 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.78158702 0.00000000 -1.07957964 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.78045319 0.00000000 -1.07957964 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -222.49058029 0.00000000 3.21477226 -221.96573040 0.00000000 -462.70266749 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -38.44445129 0.00000000 3.21477226 -37.92795882 0.00000000 -5.90486913 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.84361866 0.00000000 4.82215839 120.63089349 0.00000000 -240.47451215 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.52803732 0.00000000 4.82215839 -15.75329861 0.00000000 32.28133593 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU -0.00002182 -0.00001282 -0.00003464 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM 0.00000009 0.00005152 0.00005161 ATVX 0.00006566 0.00007900 0.00014466 AIVX -0.00002992 -0.00005904 -0.00008896 VJAIP 0.00000000 -0.00021656 -0.00021656 VJAIM 0.00000000 -0.00022979 -0.00022979 BVATP -0.00001013 0.00001315 0.00000302 BVATM 0.00000376 0.00001214 0.00001590 BJATP 0.00000000 0.00015162 0.00015162 BJATM 0.00000000 0.00012676 0.00012676 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: 0.00000763 -0.00008401 -0.00007637 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 8605.2814431.17 Properties 806.63 1056.25 Gradients 124.32 150.42 Total time23041.2947565.66 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -304. Effective Hamiltonian matrix (Asymmetric): -0.34096333 -0.00007637 -0.00009270 -0.28518241 1 2 1 -0.34096333 -0.00007637 2 -0.00009270 -0.28518241 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.34096333 2 -0.00008453 -0.28518241 Energies and eigenvectors: -304.34096346 -304.28518229 0.99999885 -0.00151547 0.00151547 0.99999885 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1 uuuuuu 2uuu 0.999912 0.999825 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 4 uuuuuu uuu2 -0.999912 0.999825 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.12 14.00 0.44 6.00 0.19 11 JOBMIX 426.65 0.00 0.00 32.00 292.09 15 JOBIPH 426.65 36.00 429.11 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 15038.0021290260.40 7120.00 9794570.60 60 LUSCR2 22974.69 3102.00 362971.65 120.00 14168.42 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 47480.0026768730.25 16829.0010336102.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 3219.81 0.14 TR2NSB 16 321.70 0.01 SIGMA1 39034 0.84 0.00 CNTRCT 780 0.60 0.00 PCG 2 818.94 0.04 SIGMA 22 16100.51 0.70 DIADNS 48 1010.78 0.04 TRDNS2O 2 511.05 0.02 HCOUP 2 237.97 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 23041.39 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Thu Dec 19 18:44:30 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Thu Dec 19 18:44:31 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe92/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe12 Taches=automolcas CurrDir=/home/yannick/calculs/Fe12 WorkDir=/work1/yannick/Fe12/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe12/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: automolcas at Wed Jan 8 17:05:22 CET 2003 Input File: /home/yannick/calculs/Fe12/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.temp01 Making symbolic link returncode /work1/yannick/Fe12/molcas/Fe12.returncode --- Start Module: seward at Wed Jan 8 17:05:23 CET 2003 Input File: yannick.temp_interpret.8686 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 17:05:23 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0094486299 H23 -2.4500297442 -4.2435686800 0.0094486299 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0094486299 O23 -1.4874033256 -2.5760744676 0.0094486299 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.009449 2.593000 0.000000 0.005000 4 H23 -2.450030 -4.243569 0.009449 -1.296500 -2.245600 0.005000 5 H23 -2.450030 4.243569 0.009449 -1.296500 2.245600 0.005000 6 O1 2.974618 0.000000 0.009449 1.574100 0.000000 0.005000 7 O23 -1.487403 -2.576074 0.009449 -0.787100 -1.363200 0.005000 8 O23 -1.487403 2.576074 0.009449 -0.787100 1.363200 0.005000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.440688 5.448927 0.000000 4 H23 5.440683 5.448922 8.487148 0.000000 5 H23 5.440683 5.448922 8.487148 8.487137 0.000000 6 O1 3.799850 3.811637 1.925442 6.887284 6.887284 0.000000 7 O23 3.799873 3.811660 6.887368 1.925406 6.887248 5.152261 8 O23 3.799873 3.811660 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.466352 9.562607 6.466401 5.757788 10 N12 4.157378 7.928509 6.466352 6.466401 9.562607 5.757788 11 N3 4.157432 7.928538 9.562671 6.466382 6.466382 7.954945 12 N45 7.928509 4.157378 6.480364 9.572088 6.480413 5.773520 13 N45 7.928509 4.157378 6.480364 6.480413 9.572088 5.773520 14 N6 7.928538 4.157432 9.572152 6.480394 6.480394 7.966339 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.954915 5.757876 0.000000 10 N12 5.757876 7.954915 5.847568 0.000000 11 N3 5.757787 5.757787 5.847684 5.847684 0.000000 12 N45 7.966310 5.773608 9.599808 11.240568 11.240628 0.000000 13 N45 5.773608 7.966310 11.240568 9.599808 11.240628 5.847568 14 N6 5.773519 5.773519 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.879088 2.883448 0.000000 4 H23 2.879085 2.883445 4.491206 0.000000 5 H23 2.879085 2.883445 4.491206 4.491200 0.000000 6 O1 2.010794 2.017032 1.018900 3.644594 3.644594 0.000000 7 O23 2.010806 2.017044 3.644639 1.018881 3.644575 2.726459 8 O23 2.010806 2.017044 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.421846 5.060314 3.421873 3.046890 10 N12 2.199990 4.195587 3.421846 3.421873 5.060314 3.046890 11 N3 2.200019 4.195602 5.060348 3.421862 3.421862 4.209576 12 N45 4.195587 2.199990 3.429261 5.065331 3.429287 3.055215 13 N45 4.195587 2.199990 3.429261 3.429287 5.065331 3.055215 14 N6 4.195602 2.200019 5.065365 3.429277 3.429277 4.215605 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.209560 3.046937 0.000000 10 N12 3.046937 4.209560 3.094400 0.000000 11 N3 3.046890 3.046890 3.094461 3.094461 0.000000 12 N45 4.215590 3.055262 5.080000 5.948253 5.948285 0.000000 13 N45 3.055262 4.215590 5.948253 5.080000 5.948285 3.094400 14 N6 3.055215 3.055215 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66285245 au Total Nuclear Potential Energy 375.66285245 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992780 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 57.08 0.02 ONEEL_ 11 135.58 0.05 M1INT 336 0.25 0.00 DRV2EL 1 2046.76 0.72 SORT2 1 595.51 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2841.96 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357582.00 5718471.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2046.75 k2 3.55 Seward 2841.96 Communication 0.00 Elapsed times: 1 k4 2977.62 k2 4.44 Seward 7511.05 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465208 DAB_EGP REAL 48 16653 83481869 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Wed Jan 8 17:17:54 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link EXTRACT /work1/yannick/Fe12/molcas/Fe12.Extract Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link VBWFN /work1/yannick/Fe12/molcas/Fe12.VbWfn Making symbolic link TRAINT /work1/yannick/Fe12/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe12/molcas/purge.tmp999 Making symbolic link TMP01 /work1/yannick/Fe12/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe12/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe12/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe12/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe12/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe12/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe12/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe12/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe12/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe12/molcas/Fe12.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe12/molcas/Fe12.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe12/molcas/Fe12.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe12/molcas/Fe12.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe12/molcas/Fe12.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe12/molcas/Fe12.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe12/molcas/Fe12.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe12/molcas/Fe12.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe12/molcas/Fe12.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe12/molcas/Fe12.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe12/molcas/Fe12.GV.off Making symbolic link GV1.off /work1/yannick/Fe12/molcas/Fe12.GV1.off Existing file returncode --- Start Module: rasscf at Wed Jan 8 17:17:55 CET 2003 Input File: yannick.temp_interpret.7529 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 17:17:56 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 17:05:29 2003 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00945 4 H23 -2.45003 -4.24357 0.00945 5 O1 2.97462 0.00000 0.00945 6 O23 -1.48740 -2.57607 0.00945 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00945 12 O23 -1.48740 2.57607 0.00945 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662852 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 Root chosen for geometry opt. 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-04 Threshold for max BLB element 0.100E-04 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 22 6 0 -303.56807313 0.00E+00 4 97 1 0.54E-01 -0.47E-02 0.91 0.00 SX NO 17.74 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 0 -303.56775365 0.32E-03 4 97 1 -0.40E-01 0.22E-02 0.91 0.30 SX NO 10.44 3 21 5 0 -303.56823218 -0.48E-03 4 97 1 -0.99E-02 -0.10E-02 0.91 1.22 QN YES 7.63 4 1 5 0 -303.56826735 -0.35E-04 6 102 1 0.74E-03 -0.34E-03 0.91 1.02 QN YES 5.82 5 31 5 0 -303.56827250 -0.52E-05 4 97 1 0.59E-03 0.14E-02 0.90 1.05 QN YES 8.52 6 31 4 0 -303.56827387 -0.14E-05 3 97 1 -0.39E-03 -0.41E-03 0.90 1.01 QN YES 8.53 7 20 4 0 -303.56827408 -0.20E-06 3 97 1 -0.15E-03 0.69E-03 0.90 1.29 QN YES 7.53 8 41 4 0 -303.56827418 -0.10E-06 3 97 1 0.19E-03 -0.21E-03 0.90 0.96 QN YES 9.43 9 6 4 0 -303.56827420 -0.19E-07 3 80 1 -0.29E-04 0.24E-03 0.90 1.04 QN YES 6.26 10 29 4 0 -303.56827421 -0.72E-08 16 23 1 0.16E-04 0.26E-03 0.90 1.53 QN YES 8.34 11 29 4 0 -303.56827421 -0.36E-08 3 97 1 -0.20E-04 0.10E-03 0.90 1.20 QN YES 8.34 12 18 3 0 -303.56827421 -0.80E-09 3 97 1 -0.12E-04 -0.80E-04 0.90 1.40 QN YES 7.35 13 31 3 0 -303.56827421 -0.45E-09 16 18 1 -0.39E-05 0.22E-04 0.90 1.21 QN YES 8.52 14 9 3 0 -303.56827421 -0.15E-09 4 97 1 0.42E-05 0.23E-04 0.90 1.77 QN YES 6.53 15 12 3 0 -303.56827421 -0.17E-09 3 97 1 0.45E-05 -0.14E-04 0.90 1.54 QN YES 6.80 16 8 3 0 -303.56827421 -0.16E-09 15 18 1 0.31E-05 -0.30E-04 0.90 2.07 QN YES 6.44 17 9 3 0 -303.56827421 -0.28E-09 3 97 1 -0.42E-05 -0.39E-04 0.90 1.86 QN YES 6.52 18 6 3 0 -303.56827421 -0.31E-09 3 97 1 -0.74E-05 0.38E-04 0.90 1.80 QN YES 6.25 19 6 3 0 -303.56827421 -0.28E-09 3 97 1 -0.60E-05 0.19E-04 0.90 1.56 QN YES 6.26 20 6 3 0 -303.56827421 -0.14E-09 3 97 1 -0.19E-05 0.12E-04 0.90 1.46 QN YES 6.26 21 3 3 0 -303.56827421 -0.58E-10 16 21 1 -0.15E-05 -0.73E-05 0.90 1.57 QN YES 5.98 Convergence after 21 iterations 22 4 3 0 -303.56827421 -0.39E-10 3 97 1 0.20E-05 -0.73E-05 0.90 1.57 QN YES 6.06 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.623318 conf/sym 111111 2222 Coeff Weight 3010 u220du 2ud0 -0.10232 0.01047 3017 u220du d20u 0.12662 0.01603 3019 u220du dudu 0.22190 0.04924 3020 u220du uddu 0.16103 0.02593 3022 u220du d02u -0.12063 0.01455 3025 u220du u20d 0.06453 0.00416 3027 u220du duud 0.15895 0.02526 3028 u220du udud 0.07254 0.00526 3030 u220du uudd 0.08437 0.00712 3031 u220du u02d -0.06148 0.00378 3040 u220du 0ud2 0.09789 0.00958 3115 u2dudu 2ud0 0.08108 0.00657 3122 u2dudu d20u -0.10045 0.01009 3124 u2dudu dudu -0.17597 0.03097 3125 u2dudu uddu -0.12772 0.01631 3127 u2dudu d02u 0.09569 0.00916 3130 u2dudu u20d -0.05120 0.00262 3132 u2dudu duud -0.12607 0.01589 3133 u2dudu udud -0.05752 0.00331 3135 u2dudu uudd -0.06692 0.00448 3145 u2dudu 0ud2 -0.07760 0.00602 3299 u2uddu dudu 0.05635 0.00317 3395 u202du 2ud0 0.10015 0.01003 3402 u202du d20u -0.12402 0.01538 3404 u202du dudu -0.21732 0.04723 3405 u202du uddu -0.15772 0.02487 3407 u202du d02u 0.11817 0.01396 3410 u202du u20d -0.06321 0.00400 3412 u202du duud -0.15568 0.02424 3413 u202du udud -0.07104 0.00505 3415 u202du uudd -0.08264 0.00683 3416 u202du u02d 0.06023 0.00363 3425 u202du 0ud2 -0.09586 0.00919 4968 u220ud 2ud0 0.05907 0.00349 4978 u220ud d20u -0.07303 0.00533 4980 u220ud dudu -0.12799 0.01638 4981 u220ud uddu -0.09292 0.00863 4982 u220uu dddu -0.13404 0.01797 4984 u220ud d02u 0.06957 0.00484 4989 u220uu d20d -0.06331 0.00401 4991 u220ud duud -0.09170 0.00841 4993 u220uu ddud -0.05824 0.00339 4997 u220uu dudd -0.09584 0.00919 4998 u220uu uddd -0.07652 0.00586 5001 u220uu d02d 0.06031 0.00364 5013 u220ud 0ud2 -0.05651 0.00319 5131 u2duud d20u 0.05810 0.00338 5133 u2duud dudu 0.10179 0.01036 5134 u2duud uddu 0.07391 0.00546 5135 u2duuu dddu 0.10639 0.01132 5137 u2duud d02u -0.05535 0.00306 5142 u2duuu d20d 0.05024 0.00252 5144 u2duud duud 0.07294 0.00532 5150 u2duuu dudd 0.07604 0.00578 5151 u2duuu uddd 0.06073 0.00369 5529 u202ud 2ud0 -0.05782 0.00334 5539 u202ud d20u 0.07153 0.00512 5541 u202ud dudu 0.12535 0.01571 5542 u202ud uddu 0.09101 0.00828 5543 u202uu dddu 0.13128 0.01724 5545 u202ud d02u -0.06815 0.00464 5550 u202uu d20d 0.06201 0.00384 5552 u202ud duud 0.08981 0.00807 5554 u202uu ddud 0.05703 0.00325 5558 u202uu dudd 0.09386 0.00881 5559 u202uu uddd 0.07495 0.00562 5562 u202uu d02d -0.05907 0.00349 5574 u202ud 0ud2 0.05534 0.00306 5937 u2uudd 2ud0 -0.06793 0.00461 5938 u2uudu 2dd0 0.05623 0.00316 5947 u2uudd d20u 0.08407 0.00707 5949 u2uudd dudu 0.14734 0.02171 5950 u2uudd uddu 0.10698 0.01144 5951 u2uudu dddu 0.15422 0.02378 5953 u2uudd d02u -0.08010 0.00642 5958 u2uudu d20d 0.07277 0.00530 5960 u2uudd duud 0.10554 0.01114 5962 u2uudu ddud 0.06687 0.00447 5965 u2uudd uudd 0.05606 0.00314 5966 u2uudu dudd 0.11021 0.01215 5967 u2uudu uddd 0.08793 0.00773 5970 u2uudu d02d -0.06933 0.00481 5982 u2uudd 0ud2 0.06501 0.00423 5983 u2uudu 0dd2 -0.05380 0.00289 11497 u2uuud dddu -0.11944 0.01427 11499 u2uuud d20d -0.05646 0.00319 11500 u2uuud ddud -0.05201 0.00270 11502 u2uuud dudd -0.08543 0.00730 11503 u2uuud uddd -0.06831 0.00467 11504 u2uuuu dddd -0.09990 0.00998 11506 u2uuud d02d 0.05379 0.00289 printout of CI-coefficients larger than 0.05 for root 2 energy= -303.513230 conf/sym 111111 2222 Coeff Weight 1673 u22020 2200 -0.05717 0.00327 1676 u22020 2du0 -0.11331 0.01284 1680 u22020 2ud0 -0.05144 0.00265 1685 u22020 ud20 -0.06191 0.00383 1701 u22020 u20d 0.17198 0.02958 1705 u22020 udud 0.39623 0.15700 1707 u22020 uudd 0.08644 0.00747 1708 u22020 u02d -0.16352 0.02674 1713 u22020 ud02 0.05957 0.00355 1716 u22020 0du2 0.10827 0.01172 1719 u22020 0022 -0.05185 0.00269 1829 u2du20 2du0 0.08970 0.00805 1854 u2du20 u20d -0.13634 0.01859 1858 u2du20 udud -0.31404 0.09862 1860 u2du20 uudd -0.06844 0.00468 1861 u2du20 u02d 0.12963 0.01680 1869 u2du20 0du2 -0.08579 0.00736 2113 u2ud20 udud 0.10083 0.01017 2234 u20220 2200 0.05585 0.00312 2237 u20220 2du0 0.11070 0.01225 2241 u20220 2ud0 0.05025 0.00253 2246 u20220 ud20 0.06046 0.00366 2262 u20220 u20d -0.16821 0.02829 2266 u20220 udud -0.38755 0.15020 2268 u20220 uudd -0.08454 0.00715 2269 u20220 u02d 0.15998 0.02559 2274 u20220 ud02 -0.05825 0.00339 2277 u20220 0du2 -0.10588 0.01121 2280 u20220 0022 0.05072 0.00257 3009 u220du d2u0 0.11020 0.01214 3011 u220du u2d0 -0.06358 0.00404 3114 u2dudu d2u0 -0.08730 0.00762 3116 u2dudu u2d0 0.05037 0.00254 3394 u202du d2u0 -0.10783 0.01163 3396 u202du u2d0 0.06222 0.00387 4494 u2uu20 2dd0 0.08330 0.00694 4501 u2uu20 d20d 0.10790 0.01164 4502 u2uu20 ddud 0.24081 0.05799 4505 u2uu20 dudd 0.06278 0.00394 4506 u2uu20 uddd 0.20797 0.04325 4508 u2uu20 d02d -0.10259 0.01052 4512 u2uu20 0dd2 -0.07964 0.00634 4967 u220ud d2u0 -0.06349 0.00403 4971 u220uu d2d0 0.05190 0.00269 5120 u2duud d2u0 0.05046 0.00255 5528 u202ud d2u0 0.06216 0.00386 5532 u202uu d2d0 -0.05083 0.00258 5936 u2uudd d2u0 0.07309 0.00534 5940 u2uudu d2d0 -0.05969 0.00356 6979 u22002 udud -0.05266 0.00277 7540 u20202 udud 0.05193 0.00270 Natural orbitals and occupation numbers for root 1 sym 1: 0.986749 1.999991 1.021731 0.978270 1.000000 1.013259 sym 2: 1.010199 1.020489 0.979511 0.989801 Natural orbitals and occupation numbers for root 2 sym 1: 1.000012 1.985528 1.016739 0.989163 1.862777 0.145700 sym 2: 1.001561 1.096452 0.996857 0.905211 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 13880 Number of determinants 26472 Number of root(s) required 2 CI roots used 1 2 weights 0.50000.5000 highest root include in the CI 2 Root passed to geometry opt. 2 Final optimization conditions: ------------------------------ Average CI energy -303.56827421 RASSCF energy for state 2 -303.51323027 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.662E-05 Max non-diagonal density matrix element -0.731E-05 Maximum BLB matrix element 0.204E-05 (orbital pair 3, 97 in symmetry 1) Norm of electronic gradient 0.110E+00 Final state energy(ies): ------------------------ root number 1 E = -303.62331816 a.u. root number 2 E = -303.51323027 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8163 -4.5306 -3.2481 -3.2442 -2.9720 -2.9708 -1.5543 -1.5328 -0.9741 -0.8931 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0005 0.4306 -0.0005 -0.0002 0.0004 -0.0006 0.0183 0.0035 -0.0314 -0.0210 2 FE1 1s 0.0009 0.7578 -0.0005 -0.0002 0.0010 -0.0022 0.0382 0.0072 -0.0663 -0.0460 3 FE1 1s 0.0006 0.5167 -0.0026 -0.0008 -0.0003 0.0028 0.0272 0.0055 -0.0544 -0.0315 4 FE1 1s 0.0021 0.0257 0.0085 0.0007 0.0016 -0.0072 -0.0628 -0.0142 0.0651 -0.0055 5 FE1 1s -0.0080 -0.0163 0.0323 0.0128 -0.0017 0.0056 0.0097 0.0186 -0.0776 0.0860 6 FE1 1s -0.0001 -0.0001 0.0038 0.0013 0.0001 -0.0015 0.0037 0.0016 0.0056 -0.0422 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1071 -0.0287 0.0009 -0.0045 -0.0004 -0.0055 8 FE1 2px 0.0004 0.0002 0.0003 -0.0005 -0.7083 -0.1896 0.0061 -0.0313 -0.0027 -0.0390 9 FE1 2px 0.0003 0.0001 0.0000 0.0000 -0.3835 -0.1020 0.0022 -0.0112 -0.0018 -0.0187 10 FE1 2px -0.0026 0.0002 0.0007 -0.0038 -0.0060 -0.0017 -0.0041 0.0214 0.0027 0.0333 11 FE1 2px 0.0008 0.0002 0.0004 -0.0004 0.0000 -0.0002 0.0028 -0.0071 -0.0010 -0.0021 12 FE1 2pz 0.0000 -0.0001 -0.0008 -0.0003 0.0283 -0.1062 -0.0050 -0.0010 0.0073 0.0016 13 FE1 2pz -0.0001 -0.0007 -0.0053 -0.0018 0.1876 -0.7033 -0.0346 -0.0067 0.0517 0.0112 14 FE1 2pz -0.0001 0.0003 -0.0030 -0.0010 0.1040 -0.3878 -0.0144 -0.0026 0.0220 -0.0026 15 FE1 2pz 0.0000 -0.0050 -0.0127 -0.0031 0.0005 -0.0016 0.0149 0.0027 -0.0071 0.0854 16 FE1 2pz 0.0012 0.0034 -0.0098 -0.0035 -0.0001 0.0022 -0.0063 -0.0052 0.0214 0.0499 17 FE1 3d0 -0.0011 -0.0062 0.0003 0.0000 -0.0006 0.0015 -0.0082 0.0017 0.1337 0.0077 18 FE1 3d0 -0.0004 0.0023 0.0037 0.0010 0.0004 -0.0004 -0.0023 0.0009 0.0543 -0.0039 19 FE1 3d0 0.0016 0.0026 -0.0010 -0.0009 0.0022 -0.0073 0.0014 -0.0031 0.0165 -0.1089 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0029 -0.0129 -0.0102 -0.0337 21 FE1 3d1+ 0.0003 -0.0002 -0.0002 0.0009 -0.0012 0.0001 0.0023 -0.0106 -0.0042 -0.0163 22 FE1 3d1+ 0.0039 0.0000 -0.0005 0.0009 0.0000 -0.0002 0.0005 -0.0052 -0.0004 -0.0238 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0002 0.0000 -0.0020 0.0097 0.0019 0.0153 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0012 0.0077 0.0003 0.0074 25 FE1 3d2+ 0.0033 -0.0001 0.0000 -0.0023 -0.0007 0.0002 -0.0003 -0.0023 -0.0008 -0.0156 26 FE1 4f0 0.0000 -0.0002 -0.0002 -0.0001 0.0012 -0.0024 -0.0004 -0.0001 -0.0003 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0043 0.0018 -0.0001 0.0006 0.0000 0.0010 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0008 0.0000 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0003 0.0005 30 FE2 1s 0.4360 -0.0006 0.0014 0.0006 0.0002 -0.0006 0.0211 0.0043 -0.0497 0.0376 31 FE2 1s 0.7786 -0.0012 0.0022 0.0011 0.0000 -0.0002 0.0458 0.0094 -0.1089 0.0793 32 FE2 1s 0.5027 -0.0003 0.0040 0.0012 0.0013 -0.0041 0.0322 0.0067 -0.0870 0.0798 33 FE2 1s 0.0095 -0.0016 -0.0084 -0.0021 -0.0035 0.0117 -0.1023 -0.0207 0.1939 -0.0769 34 FE2 1s 0.0032 0.0085 -0.0351 -0.0126 0.0019 -0.0052 0.0081 -0.0148 0.0125 -0.0666 35 FE2 1s 0.0009 0.0006 -0.0035 -0.0014 0.0000 0.0007 -0.0013 -0.0012 0.0080 0.0244 36 FE2 2px 0.0000 0.0000 0.0348 -0.1072 0.0001 0.0000 0.0008 -0.0044 -0.0002 -0.0057 37 FE2 2px -0.0002 0.0000 0.2310 -0.7127 0.0009 0.0003 0.0058 -0.0309 -0.0012 -0.0413 38 FE2 2px 0.0007 0.0000 0.1177 -0.3634 0.0006 0.0002 0.0020 -0.0091 -0.0012 -0.0189 39 FE2 2px 0.0021 -0.0001 0.0002 0.0027 -0.0001 -0.0002 -0.0053 0.0245 0.0017 0.0412 40 FE2 2px -0.0053 0.0001 -0.0013 0.0004 -0.0002 -0.0001 -0.0039 0.0134 0.0067 0.0661 41 FE2 2pz -0.0003 0.0000 0.1069 0.0346 0.0004 -0.0013 0.0050 0.0009 -0.0073 -0.0050 42 FE2 2pz -0.0018 0.0003 0.7108 0.2304 0.0024 -0.0087 0.0352 0.0067 -0.0522 -0.0357 43 FE2 2pz -0.0019 0.0000 0.3659 0.1187 0.0012 -0.0044 0.0107 0.0021 -0.0088 -0.0362 44 FE2 2pz 0.0000 -0.0027 -0.0142 -0.0040 -0.0029 0.0098 -0.0395 -0.0089 0.0279 0.1803 45 FE2 2pz 0.0006 0.0022 -0.0101 -0.0037 0.0005 -0.0016 0.0002 -0.0028 -0.0240 0.1021 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0001 0.0001 -0.0001 -0.0016 0.0002 0.0286 0.0162 47 FE2 3d0 0.0017 -0.0002 -0.0023 -0.0009 -0.0013 0.0044 -0.0030 -0.0008 0.0197 0.0078 48 FE2 3d0 -0.0076 -0.0018 -0.0040 0.0029 -0.0011 0.0033 0.0019 0.0052 -0.0178 0.1108 49 FE2 3d1+ 0.0078 -0.0001 0.0000 0.0030 0.0000 0.0000 0.0008 0.0079 -0.0028 0.0242 50 FE2 3d1+ 0.0046 -0.0001 -0.0003 0.0020 -0.0004 -0.0001 0.0003 0.0068 -0.0024 0.0003 51 FE2 3d1+ 0.0066 -0.0002 -0.0007 0.0031 0.0004 0.0002 0.0029 -0.0136 -0.0046 -0.0425 52 FE2 3d2+ 0.0073 -0.0001 0.0004 0.0014 0.0003 0.0001 0.0011 0.0043 -0.0050 -0.0069 53 FE2 3d2+ 0.0042 -0.0001 0.0001 0.0007 0.0000 0.0000 0.0008 0.0032 -0.0033 -0.0115 54 FE2 3d2+ 0.0017 0.0001 -0.0001 0.0014 -0.0006 -0.0002 0.0009 0.0010 0.0017 -0.0118 55 FE2 4f0 0.0002 0.0000 0.0026 -0.0005 0.0000 0.0001 0.0007 0.0001 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0013 0.0034 0.0000 0.0000 -0.0001 0.0007 0.0001 0.0014 57 FE2 4f2+ 0.0000 0.0000 -0.0022 0.0008 0.0000 0.0000 -0.0003 0.0010 0.0002 0.0006 58 FE2 4f3+ -0.0001 0.0000 -0.0010 -0.0003 0.0000 0.0000 -0.0008 -0.0001 0.0006 -0.0001 59 H1 1s -0.0019 0.0001 -0.0004 -0.0001 0.0000 0.0002 -0.0813 0.0875 -0.1236 -0.1399 60 H1 1s -0.0028 -0.0008 0.0005 0.0012 0.0004 0.0001 -0.0039 0.0160 -0.0454 -0.0449 61 H23 1s 0.0023 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1029 -0.1214 -0.2352 0.0949 62 H23 1s 0.0027 -0.0018 0.0024 -0.0002 -0.0001 -0.0005 0.0003 -0.0160 -0.0902 -0.0009 63 O1 1s -0.0026 -0.0006 -0.0028 0.0016 0.0038 -0.0018 0.3123 -0.3035 -0.0071 -0.0487 64 O1 1s 0.0015 -0.0007 0.0053 -0.0028 -0.0041 0.0008 -0.3666 0.3646 0.0151 0.0964 65 O1 2px -0.0058 -0.0004 -0.0035 0.0012 0.0033 -0.0017 -0.0236 0.0436 -0.2671 -0.3033 66 O1 2px -0.0047 0.0006 -0.0034 -0.0007 0.0021 -0.0020 -0.0098 0.0183 -0.2154 -0.2555 67 O1 2px 0.0015 0.0018 -0.0001 -0.0007 0.0003 0.0008 -0.0224 0.0077 -0.0174 -0.0661 68 O1 2pz -0.0112 0.0006 -0.0034 0.0006 -0.0035 0.0010 -0.0060 0.0231 -0.0032 0.1656 69 O1 2pz -0.0080 -0.0003 -0.0033 0.0012 -0.0032 0.0008 -0.0047 0.0157 0.0013 0.1308 70 O1 2pz -0.0020 0.0019 -0.0042 -0.0002 0.0016 -0.0035 -0.0026 0.0102 0.0350 -0.0683 71 O1 3d0 0.0002 0.0001 -0.0001 -0.0004 -0.0003 -0.0004 0.0038 -0.0042 0.0056 0.0063 72 O1 3d1+ 0.0003 -0.0003 0.0012 -0.0008 0.0015 -0.0006 -0.0007 0.0007 0.0024 0.0011 73 O1 3d2+ 0.0001 0.0002 0.0008 -0.0002 -0.0007 0.0007 -0.0127 0.0125 -0.0069 -0.0082 74 O23 1s 0.0011 -0.0012 -0.0026 -0.0030 -0.0015 -0.0062 0.4249 0.4440 -0.0080 0.0111 75 O23 1s -0.0001 -0.0011 0.0055 0.0066 0.0032 0.0044 -0.4953 -0.5287 0.0211 -0.0472 76 O23 2px -0.0015 0.0005 0.0017 0.0010 -0.0001 0.0025 0.0059 0.0279 0.2576 0.0013 77 O23 2px -0.0001 -0.0005 0.0030 -0.0008 -0.0014 0.0018 0.0010 0.0087 0.2056 -0.0212 78 O23 2px 0.0065 -0.0020 0.0014 -0.0021 0.0012 -0.0005 0.0172 0.0021 0.0119 -0.0823 79 O23 2py -0.0041 0.0010 0.0025 0.0033 0.0016 0.0049 0.0130 0.0388 0.4349 -0.2250 80 O23 2py -0.0016 -0.0007 0.0037 0.0020 0.0017 0.0037 0.0027 0.0158 0.3496 -0.2007 81 O23 2py -0.0018 -0.0034 0.0017 0.0003 0.0005 -0.0014 0.0312 0.0212 0.0196 -0.0359 82 O23 2pz 0.0071 0.0007 -0.0015 -0.0021 0.0019 0.0044 0.0108 -0.0155 -0.0444 0.1328 83 O23 2pz 0.0055 -0.0009 -0.0018 -0.0036 0.0021 0.0037 0.0082 -0.0087 -0.0272 0.1142 84 O23 2pz 0.0123 0.0033 -0.0076 -0.0065 0.0012 -0.0068 0.0061 -0.0241 0.0553 -0.2998 85 O23 3d2- 0.0005 0.0003 0.0011 0.0003 -0.0003 0.0013 -0.0148 -0.0155 -0.0109 0.0063 86 O23 3d1- -0.0007 0.0005 -0.0010 -0.0017 0.0010 0.0019 0.0010 0.0010 -0.0036 0.0054 87 O23 3d0 0.0000 0.0002 -0.0007 0.0002 0.0006 -0.0004 0.0047 0.0056 0.0106 -0.0065 88 O23 3d1+ -0.0004 0.0003 -0.0009 -0.0002 -0.0002 0.0009 0.0003 0.0003 -0.0022 0.0024 89 O23 3d2+ -0.0002 -0.0002 -0.0003 -0.0011 -0.0008 -0.0010 0.0084 0.0096 0.0068 -0.0018 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0007 -0.0018 -0.0014 -0.0009 0.0066 0.0133 91 N12 2px -0.0004 0.0001 0.0000 -0.0001 0.0004 0.0014 0.0021 0.0018 -0.0150 -0.0330 92 N12 2px -0.0011 -0.0005 -0.0008 0.0001 0.0018 0.0013 0.0034 -0.0041 -0.0089 -0.0480 93 N12 2py -0.0006 0.0001 0.0000 -0.0001 0.0009 0.0026 0.0041 0.0017 -0.0263 -0.0596 94 N12 2py 0.0009 -0.0005 -0.0016 -0.0014 0.0007 0.0012 0.0030 0.0018 -0.0125 -0.0771 95 N12 2pz -0.0005 0.0001 -0.0001 -0.0001 0.0008 0.0019 0.0036 0.0016 -0.0197 -0.0499 96 N12 2pz -0.0013 -0.0012 0.0008 -0.0001 0.0001 0.0045 0.0012 0.0029 -0.0216 -0.0415 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0002 -0.0010 0.0001 0.0026 0.0057 98 N3 2px -0.0002 0.0000 0.0000 0.0000 0.0014 -0.0006 -0.0017 0.0001 0.0079 0.0161 99 N3 2px -0.0004 -0.0015 0.0008 0.0000 -0.0006 0.0014 -0.0005 0.0000 -0.0020 0.0190 100 N3 2pz 0.0005 0.0001 0.0000 0.0001 -0.0016 0.0005 0.0031 -0.0001 -0.0120 -0.0294 101 N3 2pz 0.0012 -0.0015 0.0002 0.0004 -0.0036 0.0017 0.0036 -0.0009 -0.0146 -0.0343 102 N45 1s -0.0002 0.0000 -0.0016 -0.0020 -0.0001 0.0002 -0.0035 0.0034 0.0227 -0.0413 103 N45 2px 0.0045 -0.0001 0.0013 0.0017 0.0001 0.0000 0.0069 -0.0092 -0.0533 0.1007 104 N45 2px 0.0044 -0.0003 0.0023 0.0039 0.0007 0.0006 0.0101 -0.0229 -0.0476 0.0528 105 N45 2py 0.0077 -0.0001 0.0023 0.0032 0.0002 0.0000 0.0121 -0.0171 -0.0922 0.1720 106 N45 2py 0.0032 -0.0003 0.0034 0.0046 -0.0004 0.0006 0.0110 -0.0117 -0.0706 0.1417 107 N45 2pz -0.0062 0.0001 -0.0018 -0.0027 -0.0002 0.0000 -0.0106 0.0140 0.0757 -0.1373 108 N45 2pz -0.0087 0.0003 -0.0035 -0.0015 -0.0002 -0.0003 -0.0005 0.0189 0.0721 -0.1539 109 N6 1s 0.0026 -0.0001 -0.0012 0.0011 0.0000 0.0001 0.0004 -0.0044 0.0087 -0.0468 110 N6 2px 0.0091 -0.0002 -0.0012 0.0027 0.0002 0.0002 0.0041 -0.0231 0.0399 -0.2324 111 N6 2px 0.0117 -0.0001 -0.0014 0.0026 0.0003 -0.0002 0.0056 -0.0282 0.0282 -0.2308 112 N6 2pz 0.0065 -0.0001 -0.0008 0.0019 0.0001 0.0001 0.0027 -0.0167 0.0282 -0.1643 113 N6 2pz 0.0069 -0.0001 -0.0016 0.0029 0.0003 0.0000 0.0070 -0.0177 0.0255 -0.1810 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8842 -0.8119 -0.8022 -0.7708 -0.7588 -0.7294 -0.7166 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0003 1.9910 1.0144 1 FE1 1s -0.0242 -0.0411 0.0107 0.0019 0.0115 -0.0042 0.0044 -0.0003 -0.0014 0.0003 2 FE1 1s -0.0526 -0.0780 0.0208 0.0031 0.0202 -0.0079 0.0069 -0.0006 -0.0031 0.0016 3 FE1 1s -0.0376 -0.1071 0.0254 0.0085 0.0405 -0.0204 0.0118 -0.0012 -0.0028 -0.0042 4 FE1 1s -0.0025 0.0618 0.0117 0.0321 0.0652 0.1895 0.0928 0.0070 0.0037 0.0177 5 FE1 1s 0.0255 -0.1361 -0.1209 -0.1377 -0.2916 -0.3992 -0.1876 -0.0178 0.0426 -0.0005 6 FE1 1s -0.0494 0.0018 -0.0041 -0.0014 0.0294 0.0068 0.0645 -0.0037 0.0020 -0.0013 7 FE1 2px 0.0052 -0.0023 -0.0050 0.0058 -0.0007 0.0040 -0.0039 -0.0001 -0.0017 -0.0005 8 FE1 2px 0.0368 -0.0163 -0.0356 0.0409 -0.0050 0.0288 -0.0276 -0.0008 -0.0123 -0.0041 9 FE1 2px 0.0161 -0.0103 -0.0106 0.0264 0.0044 0.0272 -0.0333 0.0026 -0.0062 0.0046 10 FE1 2px -0.0311 0.0180 0.0389 -0.0025 0.0043 -0.0170 0.0059 0.0028 0.0691 0.0102 11 FE1 2px 0.0181 0.0473 0.0276 -0.1119 -0.0289 -0.1162 0.1500 -0.0171 -0.0376 -0.0250 12 FE1 2pz 0.0019 -0.0035 0.0012 0.0028 0.0070 0.0030 0.0042 0.0000 0.0001 0.0002 13 FE1 2pz 0.0135 -0.0247 0.0087 0.0198 0.0493 0.0213 0.0297 0.0002 0.0009 0.0016 14 FE1 2pz -0.0040 -0.0349 0.0119 0.0196 0.0530 0.0262 0.0372 0.0001 0.0015 0.0013 15 FE1 2pz 0.1016 0.0591 -0.0347 -0.0726 -0.2010 -0.1830 -0.1787 -0.0012 -0.0091 -0.0286 16 FE1 2pz 0.0747 0.1226 -0.0054 0.0044 -0.0849 0.0294 -0.1221 0.0096 -0.0105 -0.0015 17 FE1 3d0 -0.0259 -0.2105 0.0868 -0.1931 -0.5111 0.5225 0.2035 -0.0068 0.0285 0.0691 18 FE1 3d0 -0.0178 -0.0805 0.0330 -0.0771 -0.1999 0.2146 0.0916 -0.0037 0.0121 0.0280 19 FE1 3d0 -0.1075 0.0579 0.0274 0.0688 0.0822 0.2134 0.0601 0.0093 -0.0019 0.0216 20 FE1 3d1+ 0.0353 0.0126 -0.0340 0.0047 0.0268 -0.0618 0.0206 -0.1749 -0.0088 0.5682 21 FE1 3d1+ 0.0182 0.0094 -0.0212 -0.0124 0.0033 -0.0485 0.0412 -0.0614 -0.0114 0.1828 22 FE1 3d1+ 0.0246 0.0057 0.0131 -0.1465 -0.0073 -0.1218 0.1839 -0.0393 -0.0831 -0.0602 23 FE1 3d2+ -0.0164 0.0044 0.0385 0.0339 -0.0121 0.0092 -0.0172 -0.8612 0.0185 -0.1266 24 FE1 3d2+ -0.0078 0.0008 0.0234 0.0379 -0.0087 0.0167 -0.0265 -0.2619 0.0170 -0.0343 25 FE1 3d2+ 0.0029 -0.0058 0.0782 -0.0185 0.0384 0.0210 -0.0283 0.0122 -0.0579 0.0241 26 FE1 4f0 0.0004 0.0008 -0.0002 0.0000 0.0010 -0.0001 0.0013 0.0000 0.0000 0.0001 27 FE1 4f1+ -0.0010 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0002 -0.0008 0.0001 28 FE1 4f2+ 0.0009 0.0000 -0.0015 -0.0009 0.0003 0.0008 -0.0011 -0.0004 -0.0003 -0.0003 29 FE1 4f3+ 0.0005 0.0004 0.0000 0.0003 0.0009 0.0008 0.0009 -0.0001 0.0001 0.0001 30 FE2 1s 0.0365 0.0009 0.0013 0.0017 0.0044 0.0113 0.0094 0.0000 0.0201 0.0021 31 FE2 1s 0.0764 0.0088 0.0004 0.0039 0.0081 0.0244 0.0192 0.0000 0.0382 0.0043 32 FE2 1s 0.0795 -0.0213 0.0121 0.0039 0.0155 0.0267 0.0255 0.0000 0.0243 0.0043 33 FE2 1s -0.0709 -0.1251 -0.0088 -0.0567 -0.1034 -0.2031 -0.1380 -0.0032 -0.0135 -0.0307 34 FE2 1s -0.0058 0.1978 0.1114 0.1489 0.2764 0.4138 0.1726 0.0188 -0.0391 0.0056 35 FE2 1s 0.0313 0.0276 -0.0046 -0.0087 -0.0404 -0.0144 -0.0635 0.0026 -0.0040 -0.0003 36 FE2 2px 0.0052 0.0029 0.0113 -0.0017 0.0005 -0.0003 -0.0006 0.0006 0.0021 -0.0001 37 FE2 2px 0.0377 0.0210 0.0818 -0.0123 0.0040 -0.0019 -0.0041 0.0041 0.0154 -0.0005 38 FE2 2px 0.0191 0.0102 0.0402 -0.0081 0.0055 0.0054 -0.0077 0.0020 -0.0163 0.0004 39 FE2 2px -0.0342 -0.0352 -0.1343 -0.0204 -0.0116 -0.0239 0.0440 -0.0240 -0.0620 -0.0176 40 FE2 2px -0.0739 -0.0421 -0.1527 0.0853 -0.0311 -0.0012 -0.0043 0.0034 0.1584 -0.0027 41 FE2 2pz -0.0057 0.0084 -0.0017 0.0012 0.0018 0.0030 0.0023 0.0000 0.0008 -0.0002 42 FE2 2pz -0.0408 0.0604 -0.0121 0.0088 0.0130 0.0219 0.0164 0.0001 0.0058 -0.0015 43 FE2 2pz -0.0399 0.0388 -0.0082 0.0065 0.0103 0.0214 0.0176 -0.0003 0.0023 0.0025 44 FE2 2pz 0.2084 -0.1617 0.0289 -0.0578 -0.1246 -0.1791 -0.1400 0.0003 -0.0116 -0.0280 45 FE2 2pz 0.1182 -0.0377 0.0303 -0.0046 0.0081 0.0139 -0.0357 0.0031 -0.0069 -0.0024 46 FE2 3d0 0.0144 0.0219 -0.0002 0.0056 0.0098 0.0527 0.0389 0.0045 0.0059 -0.3582 47 FE2 3d0 0.0108 0.0181 -0.0021 0.0006 -0.0036 0.0164 0.0068 0.0012 0.0014 -0.0907 48 FE2 3d0 0.1072 0.0081 -0.0390 -0.0245 -0.1363 -0.1016 -0.0388 -0.0005 0.0230 -0.0100 49 FE2 3d1+ -0.0131 0.0046 0.0033 -0.0229 0.0145 0.0178 -0.0100 -0.0222 -0.1787 0.2608 50 FE2 3d1+ 0.0045 0.0109 0.0287 -0.0284 0.0138 0.0130 -0.0099 -0.0090 -0.1272 0.0656 51 FE2 3d1+ 0.0563 0.0200 0.1070 -0.1187 0.0229 -0.0345 0.0416 -0.0172 -0.1708 -0.0258 52 FE2 3d2+ 0.0148 -0.0015 -0.0069 0.0462 -0.0254 -0.0116 0.0283 -0.0149 -0.1317 -0.5161 53 FE2 3d2+ 0.0194 0.0043 0.0163 0.0207 -0.0142 -0.0082 0.0204 -0.0054 -0.0905 -0.1233 54 FE2 3d2+ -0.0038 0.0135 -0.0025 0.0694 0.0043 0.0731 -0.0766 0.0125 -0.0538 0.0377 55 FE2 4f0 0.0003 0.0014 0.0005 -0.0001 0.0000 0.0021 0.0012 0.0000 -0.0004 0.0004 56 FE2 4f1+ -0.0018 0.0002 -0.0003 0.0003 0.0000 0.0000 0.0001 0.0003 0.0003 -0.0002 57 FE2 4f2+ -0.0011 -0.0002 -0.0013 0.0021 -0.0010 -0.0005 0.0010 0.0001 -0.0009 0.0008 58 FE2 4f3+ 0.0000 -0.0015 0.0002 -0.0003 -0.0005 -0.0013 -0.0010 0.0000 -0.0002 -0.0002 59 H1 1s 0.0905 -0.0028 -0.0204 -0.0440 -0.0118 0.0357 -0.0080 -0.0034 0.0612 -0.0163 60 H1 1s 0.0063 0.0250 -0.0670 -0.0429 -0.0338 -0.0253 0.0541 -0.0118 0.0730 -0.0278 61 H23 1s -0.1599 0.0181 0.0221 0.0125 -0.0712 0.0243 0.0250 0.0033 -0.0554 0.0070 62 H23 1s -0.0663 0.0711 0.0409 0.0222 -0.0483 0.0549 -0.0675 0.0119 -0.0684 0.0267 63 O1 1s 0.0207 0.0052 -0.0325 -0.0309 -0.0120 0.0031 -0.0006 -0.0164 0.0537 -0.0298 64 O1 1s -0.0551 0.0017 0.0174 0.0576 0.0005 -0.0657 0.0583 0.0320 -0.0316 0.0539 65 O1 2px 0.1906 0.0020 -0.0563 -0.0926 -0.0231 0.0588 -0.0138 -0.0134 0.1528 -0.0362 66 O1 2px 0.1774 -0.0138 -0.0180 -0.0706 -0.0125 0.0785 -0.0273 -0.0161 0.1076 -0.0442 67 O1 2px 0.0693 -0.0274 0.0669 0.0141 0.0153 0.0752 -0.0728 0.0020 -0.0378 -0.0027 68 O1 2pz 0.0153 0.2463 0.2979 -0.0095 0.1252 0.1347 0.0905 0.0367 0.3077 0.0248 69 O1 2pz 0.0172 0.2057 0.2560 -0.0315 0.1005 0.0978 0.0822 0.0377 0.2309 0.0267 70 O1 2pz -0.1733 0.0487 -0.0121 0.1931 0.1719 0.2779 0.0445 0.0261 0.1235 0.0439 71 O1 3d0 -0.0053 -0.0007 -0.0016 0.0032 -0.0002 -0.0044 0.0001 -0.0010 -0.0049 0.0007 72 O1 3d1+ -0.0043 -0.0024 -0.0015 0.0032 0.0004 0.0013 -0.0010 0.0010 0.0007 0.0020 73 O1 3d2+ 0.0060 -0.0014 -0.0014 -0.0023 -0.0018 0.0025 0.0005 -0.0003 0.0034 -0.0014 74 O23 1s -0.0608 0.0316 0.0209 0.0125 -0.0413 0.0034 -0.0248 0.0169 -0.0448 0.0254 75 O23 1s 0.1099 -0.0198 -0.0114 -0.0132 0.1006 0.0201 -0.0465 -0.0338 0.0193 -0.0441 76 O23 2px 0.0760 -0.0514 -0.1935 -0.5434 0.3564 0.1692 -0.2511 -0.0730 0.0570 -0.0525 77 O23 2px 0.0701 -0.0210 -0.1454 -0.4470 0.3015 0.1473 -0.2324 -0.0761 0.0290 -0.0493 78 O23 2px 0.0563 0.0236 0.1048 -0.0368 0.1088 0.1565 -0.2415 0.0080 -0.1388 0.0401 79 O23 2py 0.3613 -0.0363 0.0537 0.2755 -0.0455 -0.1427 0.1144 0.0261 0.1250 0.0093 80 O23 2py 0.2956 0.0039 0.0469 0.2258 -0.0440 -0.1299 0.0623 0.0222 0.0857 0.0008 81 O23 2py 0.0406 0.0352 -0.0118 0.0175 -0.0202 -0.0735 0.0475 -0.0084 0.0291 -0.0256 82 O23 2pz 0.2697 0.2534 -0.3737 0.1585 0.1653 0.3486 0.3141 -0.0405 -0.2403 0.0303 83 O23 2pz 0.2164 0.1963 -0.3208 0.1461 0.1254 0.2953 0.2326 -0.0426 -0.1759 0.0236 84 O23 2pz -0.1737 0.1372 0.1336 0.0379 0.3873 0.3462 0.4324 -0.0166 -0.1533 -0.0097 85 O23 3d2- -0.0083 -0.0008 0.0024 0.0012 -0.0050 0.0020 0.0034 0.0013 -0.0031 0.0007 86 O23 3d1- 0.0000 0.0019 -0.0031 0.0010 -0.0009 0.0012 -0.0042 -0.0003 0.0015 0.0014 87 O23 3d0 0.0061 -0.0010 0.0014 -0.0017 0.0038 -0.0047 -0.0052 0.0010 0.0040 -0.0008 88 O23 3d1+ 0.0014 0.0015 0.0000 0.0032 -0.0021 -0.0014 0.0018 0.0022 -0.0002 0.0001 89 O23 3d2+ 0.0030 0.0004 -0.0008 0.0016 0.0015 -0.0026 0.0001 0.0018 0.0010 -0.0004 90 N12 1s 0.0177 0.0726 -0.0240 -0.0566 -0.0714 -0.0633 0.0077 -0.0035 -0.0048 -0.0068 91 N12 2px -0.0436 -0.1682 0.0614 0.1396 0.1750 0.1502 -0.0219 0.0045 0.0126 0.0235 92 N12 2px -0.0488 -0.1651 0.0395 0.2169 0.1756 0.2432 -0.1126 0.0361 0.0287 0.0493 93 N12 2py -0.0733 -0.2953 0.0988 0.2452 0.3043 0.2679 -0.0436 0.0267 0.0163 0.0339 94 N12 2py -0.0853 -0.2541 0.1186 0.2313 0.2901 0.2914 -0.0360 0.0300 0.0025 0.0573 95 N12 2pz -0.0608 -0.2451 0.0835 0.1967 0.2310 0.2278 -0.0329 0.0140 0.0139 0.0312 96 N12 2pz -0.0649 -0.2967 0.0920 0.2350 0.3150 0.2463 -0.0090 0.0301 0.0321 0.0532 97 N3 1s 0.0069 0.0254 -0.0060 0.0294 -0.0241 0.0287 -0.0829 0.0046 0.0033 0.0055 98 N3 2px 0.0198 0.0663 -0.0148 0.0751 -0.0724 0.0829 -0.2206 0.0152 0.0081 0.0122 99 N3 2px 0.0245 0.0238 -0.0044 0.1005 -0.0417 0.0878 -0.2421 0.0282 0.0081 0.0387 100 N3 2pz -0.0381 -0.1268 0.0284 -0.1611 0.1241 -0.1570 0.4424 -0.0318 -0.0152 -0.0389 101 N3 2pz -0.0341 -0.1590 0.0413 -0.1948 0.1657 -0.2003 0.5478 -0.0568 -0.0342 -0.0718 102 N45 1s -0.0802 0.0410 -0.0570 0.0243 0.0000 0.0161 0.0230 0.0006 0.0501 0.0010 103 N45 2px 0.1994 -0.1005 0.1366 -0.0569 -0.0045 -0.0408 -0.0568 -0.0014 -0.1261 -0.0045 104 N45 2px 0.2233 -0.0549 0.2327 -0.1204 0.0018 -0.0519 -0.0494 -0.0050 -0.1916 -0.0079 105 N45 2py 0.3458 -0.1688 0.2550 -0.1072 -0.0033 -0.0688 -0.1038 -0.0008 -0.2177 0.0014 106 N45 2py 0.2928 -0.1237 0.1956 -0.0702 -0.0304 -0.0546 -0.1059 0.0016 -0.1925 0.0060 107 N45 2pz -0.2821 0.1312 -0.2088 0.0828 0.0027 0.0519 0.0789 0.0001 0.1793 0.0047 108 N45 2pz -0.3162 0.2087 -0.2360 0.1399 -0.0009 0.1066 0.1334 0.0046 0.2126 0.0021 109 N6 1s -0.0108 0.0394 0.0405 -0.0132 0.0121 0.0174 0.0016 -0.0007 -0.0529 0.0013 110 N6 2px -0.0507 0.1940 0.2074 -0.0637 0.0627 0.0886 0.0066 -0.0019 -0.2620 0.0084 111 N6 2px -0.0165 0.1791 0.2491 -0.0686 0.0809 0.0995 -0.0024 -0.0010 -0.2905 0.0137 112 N6 2pz -0.0328 0.1344 0.1520 -0.0438 0.0421 0.0589 0.0026 -0.0004 -0.1863 0.0060 113 N6 2pz -0.0346 0.1689 0.1578 -0.0609 0.0512 0.0744 0.0334 -0.0026 -0.2048 0.0024 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1981 -0.1740 -0.1610 -0.1420 -0.1322 -0.1045 -0.0893 Occ. No. 0.9883 1.4317 0.5743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0021 -0.0020 -0.0003 0.0064 -0.0173 -0.0010 -0.0001 0.0002 0.0006 -0.0242 2 FE1 1s -0.0049 -0.0032 -0.0007 0.0172 -0.0370 -0.0011 0.0030 0.0004 0.0029 -0.0536 3 FE1 1s -0.0044 -0.0114 -0.0007 0.0003 -0.0399 -0.0066 -0.0125 0.0016 -0.0061 -0.0515 4 FE1 1s 0.0102 0.0405 -0.0078 -0.0259 0.3520 0.0634 0.1074 -0.0675 0.1248 0.6304 5 FE1 1s 0.0353 0.0056 0.0611 -1.7526 -1.9942 -0.4869 0.4978 0.2916 -3.3471 -0.2703 6 FE1 1s 0.0089 0.0055 0.0030 -0.0840 0.6408 0.0274 -0.7671 -0.0909 -3.5348 -1.9931 7 FE1 2px 0.0016 -0.0003 -0.0002 0.0001 0.0000 0.0018 -0.0001 -0.0021 0.0004 0.0005 8 FE1 2px 0.0116 -0.0023 -0.0013 0.0007 -0.0002 0.0127 -0.0010 -0.0150 0.0031 0.0039 9 FE1 2px -0.0024 -0.0006 -0.0018 0.0011 0.0040 -0.0104 -0.0023 -0.0004 0.0036 0.0066 10 FE1 2px -0.0278 -0.0012 0.0412 -0.0089 -0.0392 0.2744 0.0064 -0.0572 -0.0122 -0.0611 11 FE1 2px 0.0296 -0.0034 -0.0129 -0.0507 0.0118 0.1350 -0.3181 2.1996 0.0205 -0.0967 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0011 -0.0007 -0.0003 0.0033 0.0004 -0.0026 0.0005 13 FE1 2pz -0.0030 -0.0023 0.0000 -0.0082 -0.0054 -0.0023 0.0239 0.0025 -0.0190 0.0036 14 FE1 2pz 0.0002 0.0018 0.0006 -0.0112 0.0168 0.0020 -0.0104 -0.0022 0.0006 0.0270 15 FE1 2pz -0.0056 -0.0453 -0.0009 0.0490 -0.1989 -0.0383 0.1869 0.0650 -0.1221 -0.3340 16 FE1 2pz -0.0190 -0.0141 -0.0138 0.6020 0.8489 0.2297 -1.2579 -0.2467 2.5323 1.2289 17 FE1 3d0 -0.0301 0.0555 0.0066 -0.0001 -0.0202 -0.0043 0.0229 0.0039 -0.0202 -0.0270 18 FE1 3d0 -0.0030 0.0314 0.0038 0.0144 -0.0026 -0.0044 0.0117 0.0018 0.0069 -0.0180 19 FE1 3d0 -0.0168 0.0184 -0.0096 0.0944 0.1435 0.0726 0.0293 -0.0254 -0.0052 0.1180 20 FE1 3d1+ -0.6476 -0.0260 -0.0126 -0.0004 0.0033 -0.0088 -0.0071 -0.0205 0.0064 0.0062 21 FE1 3d1+ -0.2034 -0.0104 -0.0061 -0.0004 0.0023 -0.0164 -0.0062 0.0024 0.0037 0.0027 22 FE1 3d1+ 0.0793 0.0045 -0.0503 0.0101 0.0225 -0.0410 0.1053 -0.3759 -0.0261 0.0883 23 FE1 3d2+ 0.1474 0.0009 -0.0212 -0.0006 -0.0029 0.0150 0.0061 -0.0016 -0.0049 -0.0016 24 FE1 3d2+ 0.0395 -0.0005 -0.0001 -0.0013 -0.0058 0.0056 0.0003 -0.0104 -0.0023 -0.0113 25 FE1 3d2+ -0.0292 0.0045 -0.0440 0.0042 0.0463 0.0780 0.0127 0.2076 0.0011 0.1440 26 FE1 4f0 0.0003 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0003 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 30 FE2 1s 0.0017 0.0020 -0.0018 0.0171 -0.0127 0.0003 -0.0115 0.0008 0.0142 -0.0318 31 FE2 1s 0.0037 0.0035 -0.0039 0.0424 -0.0284 0.0001 -0.0214 0.0023 0.0322 -0.0753 32 FE2 1s 0.0030 0.0082 -0.0026 0.0236 -0.0281 0.0032 -0.0426 0.0001 0.0331 -0.0599 33 FE2 1s -0.0134 -0.0556 0.0138 -0.2693 0.1556 0.0058 0.1428 -0.0165 -0.2773 0.4769 34 FE2 1s -0.0398 -0.0030 -0.0607 1.4848 1.6367 0.5047 -1.3531 -0.3244 2.7553 2.6223 35 FE2 1s -0.0058 -0.0042 -0.0040 -0.5177 0.1559 0.0115 1.1160 0.0814 3.9409 0.3430 36 FE2 2px 0.0002 -0.0003 0.0023 -0.0002 -0.0005 0.0035 -0.0001 0.0000 -0.0003 0.0000 37 FE2 2px 0.0013 -0.0022 0.0169 -0.0012 -0.0037 0.0258 -0.0009 0.0000 -0.0025 -0.0003 38 FE2 2px -0.0002 0.0005 -0.0103 -0.0020 -0.0012 -0.0045 -0.0050 0.0114 -0.0008 0.0003 39 FE2 2px 0.0243 0.0086 -0.0369 0.0367 0.0207 0.1438 0.0986 -0.2201 0.0137 -0.0241 40 FE2 2px -0.0108 -0.0049 0.0760 -0.0305 0.0041 -1.7278 -0.0209 -1.3734 0.0031 0.0264 41 FE2 2pz -0.0001 -0.0004 0.0000 -0.0020 -0.0021 -0.0002 -0.0012 -0.0003 -0.0006 -0.0007 42 FE2 2pz -0.0006 -0.0031 -0.0001 -0.0144 -0.0156 -0.0013 -0.0085 -0.0024 -0.0048 -0.0051 43 FE2 2pz 0.0021 0.0055 0.0005 0.0318 0.0012 -0.0021 0.0140 0.0006 0.0184 -0.0300 44 FE2 2pz -0.0119 -0.0505 -0.0038 -0.3565 -0.1002 0.0300 -0.2803 0.0018 -0.1612 0.2747 45 FE2 2pz -0.0083 -0.0052 -0.0124 1.3165 1.3209 0.0719 0.8126 0.0202 1.9371 0.6436 46 FE2 3d0 -0.2878 -0.7624 -0.0746 0.0202 0.0159 -0.0011 0.0173 0.0001 0.0213 0.0026 47 FE2 3d0 -0.0725 -0.2100 -0.0192 0.0006 -0.0031 0.0011 0.0129 -0.0028 0.0011 0.0040 48 FE2 3d0 0.0126 -0.0143 0.0300 -0.1461 -0.1109 -0.0796 0.0518 0.1128 -0.2329 -0.0907 49 FE2 3d1+ 0.2297 -0.2793 0.7834 0.0028 0.0025 -0.0181 0.0024 -0.0210 0.0042 0.0007 50 FE2 3d1+ 0.0573 -0.0730 0.1535 0.0000 -0.0012 0.0132 0.0009 -0.0049 -0.0003 -0.0031 51 FE2 3d1+ 0.0260 0.0113 -0.1211 -0.0171 -0.0097 -0.2498 0.0389 -0.2460 -0.0360 -0.0128 52 FE2 3d2+ -0.4681 0.3681 0.4381 0.0003 -0.0010 0.0102 0.0006 -0.0057 -0.0011 0.0043 53 FE2 3d2+ -0.1037 0.0947 0.0793 -0.0030 -0.0050 0.0110 -0.0002 0.0071 -0.0041 -0.0057 54 FE2 3d2+ -0.0113 -0.0019 -0.0485 0.0265 0.0411 -0.1435 -0.0022 -0.1753 0.0407 0.0873 55 FE2 4f0 0.0002 0.0008 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0009 56 FE2 4f1+ -0.0003 0.0002 -0.0006 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0001 -0.0003 57 FE2 4f2+ 0.0006 -0.0005 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 0.0000 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0004 59 H1 1s 0.0137 -0.0113 0.0275 -0.0073 0.0182 -0.0042 0.0192 0.0089 -0.0176 0.0352 60 H1 1s 0.0251 -0.0057 0.0446 0.0379 -0.0585 -0.0651 -0.0441 0.0015 0.0716 -0.1584 61 H23 1s -0.0237 -0.0143 -0.0300 -0.0154 0.0313 0.0034 0.0350 -0.0047 -0.0315 0.0734 62 H23 1s -0.0268 -0.0007 -0.0445 0.0986 -0.0694 0.0370 -0.0109 -0.0024 0.1348 -0.3183 63 O1 1s 0.0252 -0.0047 0.0450 -0.0230 0.0421 -0.0334 0.0298 0.0242 -0.0231 0.0518 64 O1 1s -0.0386 0.0058 -0.0557 0.0788 -0.1367 0.1787 -0.0787 -0.1068 0.0841 -0.2090 65 O1 2px 0.0275 -0.0204 0.0705 0.0185 -0.0265 0.0509 -0.0073 -0.0405 0.0158 -0.0143 66 O1 2px 0.0345 -0.0227 0.0689 -0.0104 -0.0297 0.1040 -0.0341 -0.0754 0.0092 0.0084 67 O1 2px 0.0051 -0.0018 -0.0074 -0.1512 0.1941 0.3718 0.1560 -0.0632 -0.2440 0.5417 68 O1 2pz -0.0486 0.0473 0.1098 -0.0192 -0.0053 -0.0390 0.0291 -0.0468 -0.0043 0.0205 69 O1 2pz -0.0510 0.0433 0.0939 -0.0244 0.0007 -0.0518 0.0559 -0.0610 -0.0142 0.0426 70 O1 2pz -0.0492 0.0153 0.0487 0.1891 0.1525 -0.1436 -0.1660 -0.5279 0.2638 0.0357 71 O1 3d0 -0.0009 0.0007 -0.0021 -0.0008 0.0006 -0.0036 -0.0019 0.0019 0.0006 0.0002 72 O1 3d1+ -0.0022 0.0003 0.0024 0.0011 0.0012 0.0006 -0.0007 0.0014 0.0008 0.0001 73 O1 3d2+ 0.0014 -0.0010 0.0024 0.0013 -0.0021 0.0032 -0.0010 -0.0021 0.0005 -0.0009 74 O23 1s -0.0303 -0.0059 -0.0450 -0.0435 0.0751 0.0323 0.0624 -0.0172 -0.0413 0.1126 75 O23 1s 0.0501 0.0199 0.0562 0.1501 -0.2227 -0.1715 -0.2179 0.0858 0.1810 -0.4087 76 O23 2px -0.0552 0.0623 0.0266 -0.0147 0.0043 0.0876 0.0139 -0.0573 -0.0108 -0.0073 77 O23 2px -0.0481 0.0631 0.0195 0.0127 -0.0019 0.0486 0.0335 -0.0396 -0.0007 -0.0541 78 O23 2px -0.0353 0.0197 -0.0832 0.2485 -0.0326 0.6142 0.2020 -0.2468 0.2096 -0.2843 79 O23 2py 0.0850 -0.0069 0.0703 -0.0257 0.0430 0.0109 0.0335 -0.0062 -0.0243 0.0578 80 O23 2py 0.0959 -0.0005 0.0684 0.0298 0.0386 0.0741 0.1145 -0.0449 -0.0152 0.0119 81 O23 2py 0.0390 0.0025 0.0322 0.2757 -0.3497 -0.0041 -0.0575 0.0552 0.3143 -1.3172 82 O23 2pz 0.0840 0.0625 -0.0964 -0.0406 -0.0143 0.0306 0.0568 0.0482 -0.0204 0.0393 83 O23 2pz 0.0806 0.0540 -0.0830 -0.0563 -0.0104 0.0303 0.0878 0.0602 -0.0361 0.0756 84 O23 2pz 0.0246 0.0350 -0.1005 0.2845 0.2351 0.5140 -0.4110 0.3396 0.3985 0.0769 85 O23 3d2- -0.0010 -0.0014 -0.0023 0.0019 -0.0028 -0.0039 -0.0027 0.0022 0.0008 -0.0019 86 O23 3d1- -0.0024 -0.0012 0.0019 -0.0018 -0.0019 -0.0004 -0.0003 0.0004 -0.0003 0.0002 87 O23 3d0 0.0013 0.0003 0.0022 -0.0013 0.0002 0.0040 -0.0027 -0.0023 0.0010 0.0010 88 O23 3d1+ -0.0006 -0.0003 0.0011 -0.0012 -0.0011 0.0010 0.0004 0.0029 -0.0008 -0.0001 89 O23 3d2+ 0.0022 0.0001 0.0009 -0.0012 0.0018 -0.0006 0.0014 0.0005 -0.0007 0.0000 90 N12 1s 0.0073 -0.0030 -0.0016 0.0088 -0.0308 0.0036 0.0249 -0.0047 -0.0129 -0.0357 91 N12 2px -0.0262 0.0065 0.0038 -0.0105 0.0196 -0.0219 0.0041 0.0642 -0.0071 0.0282 92 N12 2px -0.0585 0.0053 0.0175 0.0031 -0.0113 -0.0021 0.0542 -0.0056 -0.0449 -0.0099 93 N12 2py -0.0369 0.0117 0.0048 -0.0169 0.0294 -0.0001 0.0255 -0.0398 -0.0138 0.0719 94 N12 2py -0.0662 0.0127 -0.0095 0.0103 0.0158 0.0294 0.1496 -0.1388 -0.0903 0.1525 95 N12 2pz -0.0325 0.0101 0.0039 -0.0053 0.0442 0.0082 -0.0725 -0.0242 0.0777 0.0924 96 N12 2pz -0.0551 0.0124 0.0138 -0.0130 0.0118 0.0036 -0.0314 -0.0768 0.0757 0.0840 97 N3 1s -0.0098 -0.0008 0.0010 0.0044 -0.0127 -0.0081 0.0064 0.0096 -0.0035 -0.0160 98 N3 2px -0.0223 -0.0011 0.0024 0.0071 0.0031 -0.0074 -0.0372 0.0007 0.0326 0.0143 99 N3 2px -0.0528 -0.0010 0.0028 -0.0065 0.0343 0.0171 -0.0844 -0.1483 0.0917 0.0641 100 N3 2pz 0.0619 0.0046 -0.0044 -0.0107 0.0192 0.0139 0.0040 0.0072 0.0082 0.0529 101 N3 2pz 0.1043 0.0070 -0.0143 -0.0241 0.0018 0.0083 0.0491 0.0729 -0.0272 0.0646 102 N45 1s 0.0002 0.0021 0.0198 0.0447 -0.0007 0.0140 0.0083 0.0053 0.0236 -0.0400 103 N45 2px -0.0006 -0.0005 -0.0569 -0.0153 0.0280 -0.0984 0.0205 -0.0351 -0.0072 0.0293 104 N45 2px 0.0140 -0.0026 -0.1021 0.0332 0.0579 -0.1022 0.1178 -0.0312 0.0066 -0.0216 105 N45 2py 0.0027 -0.0083 -0.0967 -0.0276 0.0372 0.0458 0.0382 0.0440 -0.0356 0.0981 106 N45 2py -0.0001 -0.0078 -0.1010 0.0713 0.1045 0.1310 0.1740 0.1445 -0.0188 0.1680 107 N45 2pz 0.0019 0.0110 0.0807 0.0936 0.0409 -0.0048 0.0748 0.0169 0.1075 -0.0601 108 N45 2pz -0.0039 0.0010 0.1228 0.0333 -0.0584 -0.0434 -0.0384 0.0678 0.1639 -0.2291 109 N6 1s 0.0016 0.0030 -0.0201 0.0229 0.0019 -0.0151 0.0040 -0.0001 0.0137 -0.0193 110 N6 2px 0.0085 0.0123 -0.1120 0.0153 -0.0207 -0.0059 -0.0244 0.0175 0.0185 -0.0467 111 N6 2px 0.0097 0.0177 -0.1577 -0.0222 -0.0477 0.1121 -0.1024 0.0569 0.0275 -0.0539 112 N6 2pz 0.0058 0.0136 -0.0795 0.0488 0.0237 0.0018 0.0463 0.0008 0.0554 -0.0388 113 N6 2pz 0.0133 0.0112 -0.1088 0.0288 -0.0065 0.0410 0.0396 0.0144 0.0791 -0.1121 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0768 -0.0553 -0.0399 -0.0296 -0.0240 -0.0196 -0.0040 0.0079 0.0128 0.0371 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0020 -0.0021 -0.0015 -0.0024 0.0056 -0.0076 0.0030 0.0171 0.0161 -0.0005 2 FE1 1s 0.0042 -0.0041 -0.0003 -0.0023 0.0122 -0.0163 0.0020 0.0398 0.0148 0.0065 3 FE1 1s 0.0057 -0.0061 -0.0159 -0.0175 0.0113 -0.0179 0.0233 0.0329 0.1191 -0.0302 4 FE1 1s -0.1216 0.0028 0.3755 0.1423 0.5536 -0.0835 0.3636 0.6686 -2.1181 0.4380 5 FE1 1s -0.2433 0.5090 3.7675 0.2244 -2.8203 0.1268 -0.3431 -4.9022 -0.9443 -2.7886 6 FE1 1s 0.1738 0.3769 1.8560 0.3855 -0.6442 0.1514 -0.5642 -1.7009 -0.8605 -0.6152 7 FE1 2px 0.0023 0.0001 0.0007 -0.0009 -0.0011 0.0027 -0.0015 0.0007 -0.0001 -0.0015 8 FE1 2px 0.0167 0.0010 0.0050 -0.0064 -0.0081 0.0192 -0.0111 0.0048 -0.0005 -0.0106 9 FE1 2px 0.0194 -0.0030 0.0038 -0.0161 0.0022 0.0077 0.0027 -0.0113 -0.0080 0.0057 10 FE1 2px -0.5051 -0.1346 -0.0479 0.4000 -0.0003 0.1301 -0.0866 0.0415 0.0285 -0.0337 11 FE1 2px 0.1542 1.1458 -0.0088 0.2239 -0.4472 0.5077 -0.3963 1.0933 0.3411 -0.9949 12 FE1 2pz -0.0008 -0.0007 0.0000 -0.0005 -0.0007 -0.0030 0.0037 0.0083 -0.0039 -0.0010 13 FE1 2pz -0.0055 -0.0052 0.0002 -0.0037 -0.0049 -0.0220 0.0268 0.0601 -0.0283 -0.0069 14 FE1 2pz -0.0088 -0.0039 0.0058 0.0032 -0.0411 -0.0197 0.0162 -0.0147 0.0058 -0.0150 15 FE1 2pz 0.0835 0.0074 -0.3143 -0.1593 0.2528 0.2660 -0.5608 0.3126 0.6570 0.2342 16 FE1 2pz -0.1689 -0.3796 -1.2434 -0.2629 1.2563 -0.3567 1.2993 3.4940 0.6365 1.5145 17 FE1 3d0 0.0038 0.0000 0.0025 0.0002 0.0314 -0.0094 0.0753 0.0298 0.0805 0.0176 18 FE1 3d0 0.0029 0.0018 0.0204 0.0024 0.0251 -0.0085 0.0867 0.0084 -0.0048 -0.0212 19 FE1 3d0 0.0209 0.0118 -0.3465 0.2222 -0.5091 -0.1009 -0.4277 -0.9746 0.0629 0.1003 20 FE1 3d1+ -0.0162 -0.0243 0.0033 0.0169 -0.0149 0.0635 -0.0048 -0.0076 -0.0075 0.0073 21 FE1 3d1+ 0.0144 0.0031 0.0021 0.0049 -0.0219 0.0414 -0.0035 0.0037 0.0033 0.0047 22 FE1 3d1+ 0.1488 -0.0266 -0.0227 0.0358 0.3099 -0.1953 0.1805 -0.2681 -0.2135 0.1952 23 FE1 3d2+ 0.0140 0.0158 -0.0016 0.0004 -0.0217 0.0389 0.0100 0.0247 0.0121 -0.0107 24 FE1 3d2+ -0.0173 -0.0229 0.0039 -0.0072 -0.0298 0.0296 -0.0062 0.0249 0.0230 -0.0115 25 FE1 3d2+ 0.3389 0.5085 -0.0789 0.3495 0.3040 -0.0919 0.1660 -0.1303 -0.2550 0.1131 26 FE1 4f0 0.0003 0.0002 0.0003 0.0000 0.0008 0.0010 -0.0020 -0.0007 0.0007 0.0006 27 FE1 4f1+ -0.0004 -0.0006 0.0001 -0.0003 0.0003 -0.0003 -0.0004 0.0003 -0.0001 -0.0011 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0006 0.0003 -0.0014 0.0002 -0.0008 0.0002 0.0009 29 FE1 4f3+ -0.0001 0.0000 0.0005 -0.0001 0.0005 -0.0002 -0.0008 0.0000 -0.0013 0.0001 30 FE2 1s -0.0004 -0.0014 0.0070 0.0062 -0.0333 -0.0036 -0.0377 0.0122 0.0437 0.0957 31 FE2 1s 0.0005 -0.0040 0.0089 0.0127 -0.0770 -0.0090 -0.0750 0.0266 0.0789 0.1982 32 FE2 1s -0.0076 -0.0001 0.0442 0.0203 -0.0760 -0.0061 -0.1331 0.0330 0.1862 0.3092 33 FE2 1s -0.0365 -0.0444 -0.2278 0.0301 -0.2135 -0.3287 1.4611 -0.0901 -2.3863 -2.3409 34 FE2 1s -0.2225 -0.5564 -3.3748 -0.2496 1.9344 -0.3869 -0.2004 4.9896 4.0536 4.2174 35 FE2 1s 0.1191 -0.3399 -2.0567 -0.4030 1.0407 0.0800 0.4502 1.4772 0.4777 0.3571 36 FE2 2px 0.0019 0.0000 0.0003 -0.0033 -0.0038 0.0036 -0.0015 0.0035 0.0026 -0.0047 37 FE2 2px 0.0141 0.0002 0.0022 -0.0239 -0.0280 0.0267 -0.0108 0.0258 0.0188 -0.0345 38 FE2 2px 0.0067 0.0058 -0.0014 0.0089 -0.0178 0.0195 -0.0088 0.0199 0.0096 -0.0234 39 FE2 2px -0.3475 -0.3386 0.0207 -0.1039 0.3624 -0.3366 0.2130 -0.4829 -0.2265 0.5500 40 FE2 2px 1.0657 -0.3958 0.2444 -1.5560 -0.5196 -0.3738 -0.2287 0.0431 0.3106 -0.1455 41 FE2 2pz 0.0014 0.0005 -0.0020 -0.0018 0.0103 0.0038 -0.0003 -0.0030 0.0027 -0.0051 42 FE2 2pz 0.0101 0.0038 -0.0144 -0.0135 0.0757 0.0281 -0.0024 -0.0220 0.0203 -0.0377 43 FE2 2pz 0.0084 0.0027 -0.0033 0.0015 0.0121 0.0066 0.0117 -0.0436 -0.0290 -0.0242 44 FE2 2pz -0.1783 -0.0826 0.1029 0.0296 -0.6247 -0.2839 -0.0957 1.1703 0.1922 0.8517 45 FE2 2pz 0.1929 -0.3172 -2.8645 -0.6534 2.2180 0.5125 -0.6308 2.0652 1.3679 1.0273 46 FE2 3d0 -0.0042 0.0097 0.0723 0.0133 0.0106 -0.0013 0.0252 -0.0279 0.0238 -0.0016 47 FE2 3d0 0.0025 0.0064 0.0369 0.0096 0.0659 -0.0005 0.0501 0.0093 -0.0470 -0.0183 48 FE2 3d0 -0.0681 -0.1227 -0.4466 -0.4025 -0.7114 0.1701 -1.1297 0.9804 0.8792 0.4899 49 FE2 3d1+ 0.0006 0.0495 -0.0032 0.0086 0.0051 -0.0117 0.0052 -0.0054 -0.0059 0.0136 50 FE2 3d1+ -0.0333 0.0052 -0.0061 0.0103 -0.0022 0.0040 -0.0006 0.0008 0.0036 -0.0120 51 FE2 3d1+ 0.0215 -0.2967 0.0935 -0.2687 0.0508 -0.0246 -0.0977 0.0521 0.0823 -0.1001 52 FE2 3d2+ 0.0448 -0.0324 0.0069 -0.0117 -0.0001 -0.0071 -0.0076 0.0042 -0.0005 -0.0029 53 FE2 3d2+ -0.0164 -0.0292 0.0073 -0.0046 -0.0014 0.0101 -0.0114 0.0108 0.0102 -0.0079 54 FE2 3d2+ 0.4032 0.3021 -0.0924 0.0680 -0.0026 -0.2377 0.1575 -0.2162 -0.0888 0.1999 55 FE2 4f0 -0.0007 0.0005 0.0021 0.0007 0.0006 -0.0003 0.0013 0.0003 -0.0015 -0.0008 56 FE2 4f1+ -0.0012 0.0006 0.0003 -0.0018 -0.0011 0.0009 0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0011 -0.0014 0.0007 -0.0014 -0.0007 0.0006 0.0003 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0001 -0.0015 0.0003 -0.0001 -0.0001 0.0000 0.0000 -0.0009 0.0007 59 H1 1s -0.0314 -0.0493 -0.0118 0.0026 -0.0151 0.0145 0.0213 0.0121 -0.0803 -0.0157 60 H1 1s 0.2993 0.2786 0.0430 -0.1419 -0.1268 -0.0986 0.0729 0.1705 -0.2325 -0.2248 61 H23 1s 0.0103 0.0389 -0.0265 -0.0038 -0.0460 -0.0507 -0.0001 0.0502 -0.1235 -0.0555 62 H23 1s -0.2288 -0.2744 0.0576 0.1316 0.0919 0.0508 0.2951 0.0518 -0.5587 -0.3289 63 O1 1s -0.0459 -0.0383 0.0001 0.0281 0.0101 -0.0111 0.0477 -0.0180 -0.0439 -0.0075 64 O1 1s 0.0467 0.0355 0.0178 -0.0439 -0.0403 0.0500 -0.1237 0.0685 0.1412 0.0367 65 O1 2px 0.0804 0.1174 0.0208 -0.0097 0.0446 -0.0468 0.0140 -0.0201 0.0662 -0.0592 66 O1 2px 0.0350 0.1307 0.0224 0.0019 0.0429 -0.0820 -0.0329 -0.0538 0.1918 -0.0441 67 O1 2px -1.5678 -1.5941 -0.1546 0.6947 -0.0481 0.2783 0.3173 -0.2191 -0.8931 0.8153 68 O1 2pz -0.0161 0.0177 0.0495 0.0645 0.0847 0.0334 -0.0207 0.0492 -0.0411 -0.0568 69 O1 2pz -0.0139 0.0181 0.0782 0.0740 0.2103 0.0530 -0.0137 0.0803 -0.0937 -0.0580 70 O1 2pz 0.2279 -0.3425 -0.3920 -0.4483 -0.6661 -0.7479 0.5156 -1.1670 0.1705 0.3270 71 O1 3d0 -0.0020 0.0015 -0.0001 0.0018 0.0021 -0.0028 0.0008 -0.0033 0.0010 0.0027 72 O1 3d1+ 0.0002 -0.0011 -0.0013 -0.0007 -0.0028 -0.0025 0.0039 -0.0062 -0.0024 -0.0054 73 O1 3d2+ 0.0016 0.0017 -0.0012 -0.0031 -0.0026 -0.0007 -0.0002 0.0036 -0.0087 -0.0055 74 O23 1s 0.0195 0.0375 0.0117 -0.0255 -0.0404 -0.0158 0.0390 0.0338 -0.0476 -0.1009 75 O23 1s 0.0414 -0.0278 0.0162 0.0643 0.1156 0.0330 -0.0732 -0.0877 0.1026 0.4067 76 O23 2px -0.0833 0.0397 -0.0168 -0.0987 -0.1075 -0.0522 -0.1130 0.0984 0.0088 -0.0446 77 O23 2px -0.1133 0.0473 -0.0123 -0.1468 -0.1476 -0.0888 -0.1481 0.1802 -0.0456 -0.1295 78 O23 2px -0.1013 -0.2421 -0.2080 1.4457 1.7423 0.3404 1.1981 -1.7080 -0.5194 1.0339 79 O23 2py 0.1111 0.0876 -0.0476 0.0436 -0.0603 -0.0825 -0.0461 0.0541 -0.0896 0.1182 80 O23 2py 0.0954 0.1032 -0.0488 0.0815 0.0332 -0.1207 0.0106 0.0765 -0.2927 0.1439 81 O23 2py -1.2098 -1.4601 0.2984 -0.1553 0.8223 0.9314 -0.0047 -0.6115 1.1503 -0.6717 82 O23 2pz 0.0131 -0.0031 0.1143 -0.0934 0.1500 0.0023 0.0099 0.0383 -0.0657 -0.0498 83 O23 2pz 0.0133 0.0103 0.1752 -0.1374 0.3213 0.0481 0.0078 0.1009 -0.1264 -0.0403 84 O23 2pz -0.1394 0.3048 -0.9851 1.4295 -1.0820 -0.2506 0.5232 -0.8853 0.2920 -0.8701 85 O23 3d2- -0.0032 -0.0039 -0.0029 0.0025 -0.0005 -0.0021 0.0015 0.0020 -0.0156 -0.0043 86 O23 3d1- 0.0016 -0.0033 0.0036 -0.0009 0.0063 -0.0010 -0.0081 0.0056 0.0019 0.0145 87 O23 3d0 0.0020 -0.0010 0.0017 -0.0014 -0.0011 0.0047 -0.0006 -0.0011 0.0040 -0.0008 88 O23 3d1+ -0.0027 0.0046 0.0009 -0.0031 0.0014 0.0065 0.0000 0.0035 0.0018 0.0106 89 O23 3d2+ -0.0032 -0.0019 0.0017 -0.0013 0.0006 -0.0014 -0.0020 -0.0010 0.0104 0.0025 90 N12 1s 0.0055 -0.0032 0.0041 0.0013 0.0149 -0.0010 -0.0021 0.0656 -0.0317 0.0108 91 N12 2px -0.0542 -0.0145 -0.0160 -0.0650 0.0483 -0.2232 0.0347 -0.1557 0.0232 0.0995 92 N12 2px -0.2970 -0.2103 -0.0917 -0.1819 0.0515 -0.6153 -0.0203 -0.4634 0.1480 0.3711 93 N12 2py 0.0190 0.0015 -0.0277 0.0687 -0.0745 0.1489 0.1110 -0.0643 0.0520 0.0376 94 N12 2py 0.1478 0.1197 -0.2032 0.3149 -0.1469 0.4179 0.2881 -0.2546 0.0985 0.2836 95 N12 2pz -0.0329 -0.0184 0.0452 -0.0256 0.0187 -0.0169 -0.2356 -0.1695 -0.0844 -0.1042 96 N12 2pz -0.0824 -0.0519 0.1500 -0.0918 0.0953 -0.0159 -0.6252 -0.4529 -0.1957 -0.4590 97 N3 1s 0.0001 0.0014 0.0017 -0.0033 0.0120 -0.0079 0.0034 0.0240 -0.0193 0.0147 98 N3 2px 0.0145 0.0147 0.0161 0.0201 0.0038 0.0867 -0.0397 -0.0844 -0.0611 0.1068 99 N3 2px -0.0025 0.0236 0.0866 0.0949 0.0828 0.2289 -0.0129 -0.2786 -0.2217 0.3393 100 N3 2pz 0.0157 0.0318 0.0042 0.0113 -0.0412 0.0709 -0.0610 -0.0855 -0.0040 -0.0198 101 N3 2pz 0.0754 0.1047 0.0339 0.0232 -0.0336 0.2038 -0.1139 -0.2213 -0.0202 -0.0708 102 N45 1s 0.0009 -0.0117 -0.0017 0.0052 -0.0746 -0.0119 -0.0089 0.0052 -0.0155 0.0246 103 N45 2px -0.1854 0.1685 0.0040 0.2231 0.0863 -0.0544 -0.0268 0.0218 0.0357 -0.0896 104 N45 2px -0.7004 0.3771 0.0084 0.6304 0.2229 -0.1260 -0.1730 0.0555 0.1247 -0.3239 105 N45 2py 0.1096 -0.1340 0.1012 0.0325 0.0823 -0.0070 0.0186 0.0069 0.0190 -0.1247 106 N45 2py 0.4427 -0.3231 0.2149 0.0275 0.1087 -0.0640 0.0176 -0.0936 -0.0148 -0.3798 107 N45 2pz 0.0658 -0.0692 0.2555 0.1446 -0.1847 -0.1101 -0.0406 0.0258 0.0772 0.0500 108 N45 2pz 0.1163 -0.2523 0.6583 0.4383 -1.3357 -0.4157 -0.5516 0.4466 0.6983 0.3007 109 N6 1s -0.0024 0.0057 -0.0017 0.0117 -0.0243 -0.0148 0.0028 -0.0077 -0.0217 0.0294 110 N6 2px 0.0128 -0.0453 -0.0556 0.1608 -0.0140 -0.0639 -0.0534 0.0037 0.0052 0.0574 111 N6 2px 0.0333 -0.1120 -0.1448 0.5309 0.0807 -0.2878 -0.0502 -0.0532 -0.0409 0.3633 112 N6 2pz -0.0989 0.0878 0.1233 -0.0757 -0.0837 0.0347 0.0600 -0.0295 -0.0162 0.0769 113 N6 2pz -0.3052 0.2255 0.3293 -0.2842 -0.4772 0.0599 0.0660 -0.0065 0.0458 0.4540 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0496 0.0765 0.0883 0.1163 0.1227 0.1570 0.1608 0.1961 0.2057 0.2176 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0342 -0.0068 -0.0643 0.0013 0.0821 -0.0145 0.0351 -0.0060 0.0104 -0.0082 2 FE1 1s -0.0670 -0.0133 -0.1231 0.0117 0.1608 -0.0107 0.0474 0.0033 0.0146 -0.0138 3 FE1 1s -0.1114 -0.0257 -0.2310 -0.0384 0.2756 -0.1303 0.2188 -0.0843 0.0601 -0.0386 4 FE1 1s 0.8023 0.6966 1.8236 1.2428 -0.3547 1.9721 -2.7113 0.2320 -0.3752 0.1724 5 FE1 1s -1.3205 4.3909 5.3690 5.0327 6.6571 -3.0223 6.0168 3.8489 2.9966 -2.2645 6 FE1 1s -0.1327 0.5073 0.5524 0.5106 0.4074 -0.2156 0.4977 0.3261 0.0511 -0.0993 7 FE1 2px 0.0021 0.0046 -0.0027 0.0028 0.0007 -0.0137 -0.0091 -0.0025 -0.0059 -0.0006 8 FE1 2px 0.0152 0.0330 -0.0198 0.0203 0.0052 -0.1000 -0.0661 -0.0183 -0.0428 -0.0041 9 FE1 2px 0.0134 0.0325 -0.0290 0.0272 -0.0037 -0.0764 -0.0511 -0.0122 -0.0458 -0.0202 10 FE1 2px -0.2077 -0.8133 0.6308 -0.3875 0.1878 1.0066 0.7199 0.0917 0.7313 0.3308 11 FE1 2px -0.4044 0.3353 0.6954 -0.6413 0.4134 -0.7385 -0.5656 0.1711 -0.0030 -0.4986 12 FE1 2pz -0.0006 -0.0003 -0.0026 -0.0021 -0.0002 -0.0073 0.0125 0.0004 -0.0006 -0.0002 13 FE1 2pz -0.0045 -0.0023 -0.0187 -0.0155 -0.0015 -0.0529 0.0906 0.0028 -0.0047 -0.0012 14 FE1 2pz -0.0205 0.0151 0.0024 0.0110 0.0270 -0.0530 0.0912 0.0406 -0.0130 -0.0040 15 FE1 2pz 0.2865 -0.6398 -0.1414 -0.8805 -1.7424 0.4215 -1.1673 -0.7480 0.3753 0.1830 16 FE1 2pz 0.5786 -1.4699 -1.6650 -1.4959 -1.4972 0.7057 -1.5282 -1.2443 -0.5581 0.4800 17 FE1 3d0 -0.0084 0.0180 0.0216 0.0265 0.0482 0.0323 -0.0371 -0.0918 0.0273 -0.0092 18 FE1 3d0 0.0125 0.0520 0.0715 0.0507 0.0513 0.0259 -0.0251 -0.1252 0.0306 -0.0092 19 FE1 3d0 -0.4734 -0.2042 -0.9509 -0.0231 0.3035 -0.1846 0.5472 3.1956 -1.3682 0.1871 20 FE1 3d1+ 0.0193 -0.0004 -0.0010 -0.0054 0.0040 -0.0499 -0.0236 -0.0045 0.0029 -0.0324 21 FE1 3d1+ 0.0210 0.0088 0.0010 -0.0292 0.0073 0.0212 0.0256 -0.0018 0.0476 -0.0264 22 FE1 3d1+ -0.2916 -0.0734 0.0038 0.0897 -0.0938 0.1573 -0.0485 -0.0209 -0.2672 -0.3069 23 FE1 3d2+ 0.0084 0.0159 -0.0018 0.0015 -0.0013 0.0219 0.0228 0.0053 0.0496 -0.0040 24 FE1 3d2+ 0.0275 0.0111 -0.0047 0.0208 0.0011 -0.0215 0.0093 0.0041 0.0470 0.0446 25 FE1 3d2+ -0.5472 -0.1570 0.1138 -0.1614 -0.0321 -0.1148 -0.3674 0.0988 -0.7218 -0.0949 26 FE1 4f0 -0.0013 0.0009 -0.0003 0.0011 0.0016 0.0010 0.0001 0.0017 -0.0006 -0.0001 27 FE1 4f1+ -0.0019 0.0005 0.0002 0.0004 -0.0012 -0.0001 -0.0004 -0.0004 0.0000 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 0.0001 -0.0003 0.0002 0.0008 0.0007 0.0005 0.0013 0.0017 29 FE1 4f3+ -0.0001 -0.0004 -0.0005 0.0007 0.0013 0.0011 -0.0019 -0.0010 0.0005 0.0000 30 FE2 1s -0.0306 0.0231 0.0246 0.0274 0.0065 0.0099 -0.0104 -0.0169 -0.0132 0.0045 31 FE2 1s -0.0654 0.0469 0.0522 0.0633 0.0229 0.0302 -0.0382 -0.0430 -0.0212 0.0101 32 FE2 1s -0.0907 0.0799 0.0766 0.0612 -0.0229 -0.0133 0.0448 -0.0211 -0.0745 0.0132 33 FE2 1s 0.6524 -0.3965 -0.4304 0.1337 1.1497 1.2274 -2.0418 -1.1377 1.1864 -0.1799 34 FE2 1s 0.0975 -4.5200 -6.3711 -5.4387 -6.2304 1.8640 -4.3006 -3.2281 -3.2173 2.2301 35 FE2 1s 0.3748 -0.4993 -0.3748 -0.5899 -0.7158 0.1083 -0.3364 -0.5252 -0.1098 0.1247 36 FE2 2px 0.0019 -0.0100 -0.0006 0.0161 -0.0025 -0.0010 0.0011 -0.0025 -0.0041 -0.0018 37 FE2 2px 0.0143 -0.0735 -0.0040 0.1190 -0.0183 -0.0076 0.0080 -0.0183 -0.0304 -0.0130 38 FE2 2px -0.0073 -0.0530 -0.0034 0.0687 -0.0194 -0.0098 -0.0028 -0.0093 -0.0178 -0.0382 39 FE2 2px 0.1836 1.2499 -0.1930 -1.3133 0.2534 0.1458 -0.0568 0.1576 0.2924 0.7151 40 FE2 2px 1.0190 0.1138 -0.4050 0.5317 -0.0968 0.7906 0.5437 -0.0616 -0.1139 -0.1553 41 FE2 2pz 0.0002 -0.0006 -0.0019 0.0040 0.0102 0.0066 -0.0095 0.0033 0.0043 -0.0025 42 FE2 2pz 0.0015 -0.0048 -0.0140 0.0292 0.0753 0.0491 -0.0705 0.0242 0.0321 -0.0189 43 FE2 2pz -0.0055 0.0356 0.0338 0.0552 0.0691 0.0244 -0.0197 0.0193 0.0016 -0.0099 44 FE2 2pz 0.1087 -0.5389 -0.3483 -0.8619 -1.3095 0.0332 -0.4785 -1.5935 0.2981 0.2531 45 FE2 2pz 0.4474 -1.4575 -1.6737 -1.7229 -2.0338 0.4990 -1.2401 -1.0590 -0.6725 0.5464 46 FE2 3d0 -0.0111 0.0219 0.0039 0.0209 0.0465 0.0145 -0.0046 -0.0461 -0.0172 0.0030 47 FE2 3d0 0.0216 0.0269 0.0201 0.0183 0.0125 0.0324 -0.0303 -0.0528 -0.0113 0.0021 48 FE2 3d0 0.0175 -1.0869 -0.4105 -0.9467 -1.2484 -0.3968 -0.2576 0.3218 1.3149 -0.1733 49 FE2 3d1+ -0.0164 0.0126 0.0153 -0.0432 0.0185 0.0009 -0.0102 -0.0048 -0.0455 0.0367 50 FE2 3d1+ 0.0030 -0.0332 -0.0141 0.0416 -0.0090 0.0005 -0.0067 -0.0093 -0.0559 0.0135 51 FE2 3d1+ 0.3672 0.2224 0.0896 0.1779 0.0833 -0.2585 0.0883 0.2077 1.4460 0.2926 52 FE2 3d2+ 0.0026 0.0213 0.0127 -0.0140 0.0063 -0.0288 -0.0070 0.0073 0.0879 -0.0238 53 FE2 3d2+ 0.0229 0.0089 -0.0053 0.0323 -0.0089 -0.0369 -0.0093 0.0108 0.0682 0.0326 54 FE2 3d2+ -0.1728 -0.3522 -0.2113 -0.0861 -0.0350 0.8996 0.2996 -0.2154 -2.0598 0.4632 55 FE2 4f0 0.0008 0.0006 0.0010 0.0010 -0.0003 -0.0003 0.0011 0.0009 -0.0010 0.0003 56 FE2 4f1+ -0.0002 0.0000 -0.0008 0.0014 -0.0011 0.0000 0.0000 -0.0004 0.0000 -0.0038 57 FE2 4f2+ -0.0001 -0.0007 -0.0009 0.0013 -0.0009 0.0000 -0.0004 -0.0003 -0.0013 -0.0027 58 FE2 4f3+ 0.0000 0.0011 0.0007 0.0019 0.0019 0.0013 -0.0021 -0.0004 0.0010 -0.0004 59 H1 1s -0.0049 0.0007 0.0010 -0.0312 -0.0849 -0.0180 0.0460 0.0318 0.0007 -0.1599 60 H1 1s 0.1024 0.0083 0.0778 -0.3420 -0.7982 -0.1169 0.6252 0.1362 -0.2227 -2.2043 61 H23 1s 0.0763 -0.0222 0.0309 -0.0433 -0.1015 -0.0717 0.0702 0.0690 -0.0322 0.1745 62 H23 1s 0.5108 -0.0904 0.3436 -0.3259 -0.8391 -0.9345 0.8892 0.3140 -0.1420 2.2349 63 O1 1s 0.0108 0.0029 0.0235 -0.0524 -0.0711 0.0028 0.0618 -0.0110 0.0158 -0.0242 64 O1 1s -0.0036 -0.0766 -0.1428 0.5366 0.3692 -0.0787 -0.6164 -0.0377 -0.0179 0.2041 65 O1 2px 0.0645 0.0125 0.0403 -0.0391 0.0049 -0.0104 0.0067 -0.0059 0.0510 0.2228 66 O1 2px 0.1061 -0.0117 0.0348 -0.1158 0.0846 -0.0128 0.0206 0.0792 0.2022 0.7214 67 O1 2px -0.4281 -0.2543 -0.3926 0.5875 0.6078 0.1728 -1.0473 0.1648 0.6655 1.8148 68 O1 2pz -0.0467 -0.0136 0.0308 -0.0713 0.0917 -0.0832 0.0065 0.0353 -0.0166 -0.0018 69 O1 2pz -0.0855 -0.0058 0.1663 -0.1295 0.2063 -0.1936 0.0139 0.0921 -0.0459 0.0160 70 O1 2pz 0.7710 0.8591 -3.0037 -0.3700 -1.0518 1.2723 -0.3074 -0.2101 -1.7791 0.8217 71 O1 3d0 -0.0004 -0.0005 0.0008 -0.0017 0.0071 0.0128 -0.0085 -0.0019 -0.0075 0.0070 72 O1 3d1+ 0.0012 0.0064 -0.0148 -0.0043 0.0030 -0.0031 -0.0002 -0.0017 0.0001 -0.0012 73 O1 3d2+ 0.0028 -0.0010 0.0007 -0.0025 -0.0079 0.0001 -0.0020 0.0068 -0.0040 -0.0158 74 O23 1s 0.0810 0.0008 0.0607 -0.0153 -0.1090 -0.0901 0.0618 -0.0539 -0.0484 0.0393 75 O23 1s -0.3191 0.0486 -0.1564 -0.0501 0.7216 0.9101 -0.6136 0.2139 0.2888 -0.3044 76 O23 2px 0.0773 0.0053 0.0203 -0.0056 0.1089 0.0153 -0.0411 -0.0023 -0.1915 0.0680 77 O23 2px 0.2143 0.0430 0.1269 -0.0783 0.2075 0.0984 -0.0492 -0.0612 -0.4747 0.2087 78 O23 2px -1.6260 -0.7696 -0.4015 0.6521 -1.4177 -0.8025 0.6288 -0.5079 -1.4757 1.5128 79 O23 2py -0.0378 0.0221 -0.0264 0.0162 0.0709 0.0038 0.0165 0.0642 0.1726 0.1953 80 O23 2py 0.0423 0.1341 0.0914 0.0527 0.1136 -0.0352 0.0812 0.0195 0.5064 0.6601 81 O23 2py 0.8994 0.5101 0.6186 -0.6679 -0.7093 -1.3524 1.5504 -0.3709 0.9130 1.3194 82 O23 2pz 0.0592 0.0073 -0.1255 0.0815 0.0603 0.0262 0.1395 0.0792 0.0080 -0.0270 83 O23 2pz 0.1548 0.1140 -0.1452 0.2318 0.0808 0.0742 0.2986 0.2033 -0.0059 -0.0710 84 O23 2pz -1.5798 -2.5941 -1.3438 -1.8273 -0.3972 -0.0097 -1.7301 -0.0882 -1.3498 0.6179 85 O23 3d2- 0.0084 -0.0024 0.0030 -0.0113 -0.0093 0.0038 0.0019 0.0175 0.0139 0.0145 86 O23 3d1- 0.0045 0.0144 0.0092 0.0004 -0.0110 -0.0039 -0.0104 0.0034 -0.0003 -0.0027 87 O23 3d0 -0.0001 0.0013 -0.0001 0.0108 0.0103 0.0068 -0.0209 -0.0055 0.0139 -0.0096 88 O23 3d1+ 0.0046 0.0011 0.0038 0.0079 -0.0082 0.0106 0.0038 0.0021 -0.0057 0.0018 89 O23 3d2+ 0.0000 0.0072 0.0027 -0.0098 0.0104 0.0081 0.0068 -0.0041 0.0167 -0.0098 90 N12 1s -0.0022 -0.0125 -0.0568 -0.0189 0.0297 -0.0557 -0.0100 -0.0246 -0.0188 0.0049 91 N12 2px 0.1303 -0.1860 0.1158 0.0483 0.0047 -0.0777 -0.0473 0.0286 0.0222 -0.0420 92 N12 2px 0.5262 -0.8582 0.4368 0.1504 -0.0682 -0.1774 -0.2136 0.4781 0.3315 -0.1596 93 N12 2py 0.0937 0.0659 0.0628 -0.0154 -0.0597 0.0639 -0.0492 0.0872 -0.0562 0.0397 94 N12 2py 0.1441 0.0626 0.1443 -0.2339 -0.4800 0.8610 -0.3208 1.0678 -0.4519 0.0953 95 N12 2pz -0.1053 0.0561 0.0144 0.0360 -0.1322 0.0472 -0.0199 -0.1624 0.0086 0.0822 96 N12 2pz -0.2429 0.1858 0.2674 0.0395 -0.8126 0.7660 -0.2594 -1.6548 0.5904 0.3066 97 N3 1s -0.0070 -0.0192 -0.0280 -0.0052 0.0054 0.0415 0.0416 -0.0083 0.0107 0.0012 98 N3 2px 0.1357 -0.0850 -0.0419 -0.0357 0.0733 -0.0415 0.0253 -0.0561 0.0130 -0.0095 99 N3 2px 0.4167 -0.3772 -0.0092 -0.1833 0.4805 0.0463 0.5033 -0.6500 0.3243 -0.1615 100 N3 2pz 0.0814 0.0011 0.0719 -0.0435 -0.0010 -0.0194 -0.0527 -0.0937 0.0008 -0.0589 101 N3 2pz 0.2903 0.0277 0.2951 -0.1273 -0.1173 -0.3126 -0.6165 -0.7075 -0.0244 -0.1401 102 N45 1s 0.0065 0.0078 0.0307 0.0637 0.0001 0.0018 0.0412 -0.0151 -0.0083 0.0132 103 N45 2px 0.1139 0.0490 -0.1354 0.0270 -0.0532 -0.0247 -0.0429 0.0334 0.1075 -0.0540 104 N45 2px 0.5004 0.3938 -0.5839 0.2127 -0.2105 -0.3579 -0.3119 0.3851 1.3196 -0.4209 105 N45 2py 0.0330 -0.1017 -0.0298 -0.1310 0.0153 0.0412 -0.0417 0.0377 0.0129 0.0219 106 N45 2py -0.1126 -0.4439 -0.0847 -0.8941 0.2529 0.3985 -0.3162 0.4066 -0.4470 0.0643 107 N45 2pz 0.0314 -0.0111 -0.0499 -0.0067 -0.0317 0.0419 -0.0295 0.0338 -0.0342 -0.0382 108 N45 2pz 0.1750 -0.7478 -0.6374 -0.2449 -0.7820 0.1965 -0.1672 0.0975 -0.1061 -0.0856 109 N6 1s -0.0243 0.0361 0.0264 -0.0307 0.0082 -0.0205 -0.0027 -0.0039 0.0025 -0.0112 110 N6 2px 0.0138 0.0719 0.0346 0.0064 0.0191 0.0005 0.0256 -0.0120 -0.0438 0.0248 111 N6 2px 0.0014 0.5278 0.1688 -0.3371 0.0847 0.0314 0.1382 -0.2683 -0.4486 0.0425 112 N6 2pz -0.1083 -0.0427 -0.0080 -0.0187 -0.0311 -0.0310 -0.0374 0.0315 0.0407 0.0621 113 N6 2pz -0.4793 -0.1974 -0.0988 -0.5825 -0.3203 -0.3263 -0.2948 0.1726 0.6752 0.1389 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2632 0.2825 0.3166 0.3454 0.3683 0.3882 0.6485 0.7194 0.7890 0.8036 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0041 0.0025 0.0179 -0.0160 0.0922 0.0279 0.0306 -0.0038 0.0045 -0.0052 2 FE1 1s -0.0021 -0.0001 0.0366 -0.0284 0.1678 0.0496 0.0908 -0.0100 -0.0058 0.0001 3 FE1 1s -0.0408 0.0298 0.0608 -0.0732 0.4045 0.1282 -0.0042 -0.0056 0.0873 -0.0639 4 FE1 1s 0.5532 -0.3723 -0.1123 0.4506 -2.6206 -1.6169 0.3580 0.0280 -0.9129 -0.5416 5 FE1 1s -2.7766 3.0611 1.1901 2.0067 -2.7474 12.8448 1.8043 -0.3509 3.1246 3.2976 6 FE1 1s -0.0983 0.1879 -0.2819 0.1958 -0.2634 0.7881 -0.0755 -0.0393 0.0551 0.0229 7 FE1 2px 0.0011 -0.0019 0.0000 -0.0176 -0.0033 0.0044 0.0022 0.0041 -0.0147 0.0036 8 FE1 2px 0.0082 -0.0138 0.0002 -0.1289 -0.0241 0.0320 0.0166 0.0303 -0.1102 0.0274 9 FE1 2px 0.0329 -0.0064 0.0015 -0.1349 -0.0282 0.0244 -0.0083 -0.0175 0.0676 -0.0201 10 FE1 2px -0.9326 -0.6434 -0.0671 2.1986 0.4812 -0.4046 0.0838 0.3649 -0.2630 0.0852 11 FE1 2px 0.0371 0.5004 -0.0558 1.0463 0.2041 -0.5653 -0.1182 -0.3422 0.4290 -0.1036 12 FE1 2pz -0.0020 0.0013 -0.0026 0.0034 -0.0164 0.0070 0.0128 -0.0012 -0.0082 -0.0054 13 FE1 2pz -0.0147 0.0094 -0.0188 0.0248 -0.1201 0.0512 0.0952 -0.0090 -0.0616 -0.0402 14 FE1 2pz -0.0131 0.0092 -0.0374 0.0391 -0.1726 0.0071 -0.0650 0.0091 0.0229 0.0841 15 FE1 2pz 0.0505 -0.0730 1.4328 -0.7694 3.3108 0.0368 0.4646 -0.0927 0.4632 -0.1046 16 FE1 2pz 0.5298 -0.7037 0.0459 -0.5719 0.7085 -3.0633 -0.4903 0.1359 -0.5038 -0.7553 17 FE1 3d0 -0.0087 0.0210 -0.0611 0.0276 -0.0516 0.0661 -0.1455 0.0195 0.0439 0.3310 18 FE1 3d0 -0.0019 0.0195 -0.0844 0.0017 0.0264 0.0256 0.1979 -0.0266 -0.0575 -0.4922 19 FE1 3d0 0.5081 -0.8410 -0.7067 -0.1118 -1.3190 -2.8241 -1.2261 0.2664 -1.0756 0.0795 20 FE1 3d1+ 0.0814 0.0159 0.0051 0.0136 -0.0020 0.0041 -0.0112 -0.0282 0.1581 -0.0744 21 FE1 3d1+ 0.0848 0.0016 0.0011 0.0548 0.0168 -0.0199 0.0565 0.0968 -0.4926 0.1755 22 FE1 3d1+ -1.6992 0.7266 -0.1120 -2.3261 -0.3806 -0.0907 -0.1439 -0.5124 0.7850 -0.2143 23 FE1 3d2+ 0.0731 -0.0682 -0.0035 -0.0043 -0.0099 0.0008 0.0027 0.0538 -0.0271 -0.0097 24 FE1 3d2+ 0.1060 -0.0769 0.0057 -0.0034 -0.0058 0.0383 -0.0280 -0.1120 0.1868 -0.0061 25 FE1 3d2+ -2.3116 1.8591 -0.0328 0.5089 0.2768 -0.5811 0.0312 -0.2933 -0.1724 -0.0561 26 FE1 4f0 0.0004 -0.0005 -0.0029 -0.0007 0.0018 -0.0014 -0.0036 0.0005 0.0002 0.0046 27 FE1 4f1+ -0.0003 0.0002 -0.0003 -0.0032 -0.0007 -0.0006 -0.0005 0.0006 0.0018 -0.0013 28 FE1 4f2+ -0.0003 0.0014 0.0001 0.0036 0.0011 -0.0006 0.0003 0.0007 -0.0009 0.0000 29 FE1 4f3+ 0.0011 -0.0006 0.0005 -0.0005 0.0031 -0.0004 0.0004 -0.0001 -0.0001 -0.0011 30 FE2 1s 0.0063 0.0022 -0.0987 0.0007 -0.0040 -0.0199 0.0116 0.0009 -0.0056 0.0011 31 FE2 1s 0.0119 0.0069 -0.2059 -0.0007 -0.0070 -0.0546 0.0756 -0.0002 0.0099 0.0412 32 FE2 1s 0.0276 -0.0023 -0.3508 0.0115 -0.0208 -0.0188 -0.1832 0.0132 -0.1219 -0.1636 33 FE2 1s -0.1622 0.2270 2.6908 0.0938 -0.0765 0.7440 1.8204 -0.2203 0.9386 0.4294 34 FE2 1s 2.5140 -3.0288 -1.0661 -2.0882 2.6341 -12.7202 -2.1948 0.4126 -3.1915 -3.2761 35 FE2 1s 0.1197 -0.1807 0.0615 -0.2065 0.4939 -0.7708 -0.1325 0.0452 -0.0350 -0.0307 36 FE2 2px -0.0090 -0.0114 -0.0004 0.0129 0.0033 -0.0016 -0.0006 -0.0186 -0.0049 0.0009 37 FE2 2px -0.0671 -0.0851 -0.0029 0.0963 0.0245 -0.0116 -0.0045 -0.1413 -0.0375 0.0072 38 FE2 2px -0.0489 -0.0441 0.0004 0.0702 0.0143 -0.0075 0.0049 0.0928 0.0238 -0.0059 39 FE2 2px 0.7657 0.3207 0.0032 -1.9843 -0.4612 0.4111 -0.0753 -0.4160 0.2095 -0.0370 40 FE2 2px 0.7168 0.8288 0.0345 -0.7025 -0.1441 -0.0373 0.0552 0.6719 -0.0768 0.0657 41 FE2 2pz -0.0004 0.0023 -0.0115 0.0028 -0.0013 0.0151 -0.0237 0.0015 -0.0074 -0.0024 42 FE2 2pz -0.0028 0.0170 -0.0852 0.0206 -0.0095 0.1124 -0.1793 0.0115 -0.0566 -0.0185 43 FE2 2pz 0.0062 0.0096 -0.1471 0.0141 -0.0326 0.0154 0.0871 -0.0069 0.0147 -0.0280 44 FE2 2pz -0.0980 -0.0879 3.1423 -0.4807 1.4407 -0.5957 0.4856 -0.0781 0.4139 -0.0708 45 FE2 2pz 0.6022 -0.7296 -0.1516 -0.5618 0.9933 -3.0382 -0.0290 0.0675 -0.2803 -0.1535 46 FE2 3d0 0.0175 -0.0181 0.0676 -0.0244 0.1029 -0.1114 -0.1281 0.0267 0.0806 0.3798 47 FE2 3d0 0.0148 -0.0042 -0.0710 0.0028 0.0085 0.0645 0.2419 -0.0535 -0.1781 -0.8231 48 FE2 3d0 -0.8390 0.7284 1.9693 0.0706 0.1130 3.0089 0.4523 -0.1035 1.3099 1.8802 49 FE2 3d1+ 0.0187 -0.0460 0.0049 -0.0139 -0.0033 0.0378 -0.0105 -0.1789 -0.0945 0.1093 50 FE2 3d1+ -0.0172 -0.0357 0.0040 0.0427 0.0063 0.0185 0.0352 0.6125 0.2680 -0.2405 51 FE2 3d1+ -0.5157 1.5777 -0.1865 -1.8358 -0.2700 -0.7264 -0.1234 -1.0312 -0.1319 0.1945 52 FE2 3d2+ -0.0418 -0.0178 -0.0168 -0.0110 -0.0004 -0.0700 -0.0080 -0.0483 0.0949 -0.1492 53 FE2 3d2+ -0.0479 -0.0002 0.0018 0.0068 0.0010 0.0620 0.0243 0.2509 -0.1636 0.3150 54 FE2 3d2+ 1.7869 0.4130 0.2864 -0.0510 -0.0964 0.8916 0.0350 -0.0882 -0.0667 -0.2856 55 FE2 4f0 0.0004 0.0000 0.0001 0.0004 -0.0043 -0.0025 0.0010 -0.0002 -0.0024 -0.0047 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0026 0.0004 -0.0010 0.0000 0.0019 0.0011 -0.0007 57 FE2 4f2+ -0.0022 -0.0028 -0.0002 0.0020 0.0004 0.0001 0.0001 0.0014 -0.0003 0.0004 58 FE2 4f3+ -0.0003 0.0004 -0.0029 0.0002 -0.0002 0.0009 0.0002 -0.0003 0.0001 -0.0001 59 H1 1s 0.0433 0.0242 -0.0336 -0.0115 0.0064 -0.0141 0.0856 0.0682 0.1153 -0.1338 60 H1 1s 0.6272 0.7844 -0.9926 -0.0164 0.9980 0.0544 -0.3482 -0.0586 -0.1122 0.2617 61 H23 1s -0.0494 -0.0300 -0.0628 -0.0086 0.0290 0.0732 0.1805 -0.1012 -0.1581 -0.1044 62 H23 1s -0.5507 -0.7191 -2.1156 -0.4612 1.9697 0.7289 -0.7104 0.1547 0.1939 0.1730 63 O1 1s 0.0332 0.0619 0.0144 0.0356 -0.0233 -0.0278 -0.0180 0.0149 0.0101 0.0059 64 O1 1s -0.4133 -0.9659 0.0495 -0.3528 -0.0820 0.1763 -0.0252 0.1383 0.1782 -0.1583 65 O1 2px -0.0400 -0.0626 0.1538 0.0161 -0.1799 -0.0489 0.0781 0.0423 0.0478 -0.0583 66 O1 2px -0.1019 -0.0947 0.4751 0.1241 -0.4873 -0.0887 0.0163 0.0778 0.0855 0.0701 67 O1 2px -0.9386 -2.0339 0.9693 -0.3787 -1.1024 0.2543 0.2613 0.0195 0.0332 0.1014 68 O1 2pz 0.0836 0.0276 0.1118 -0.1659 0.0611 0.0280 0.0077 0.0533 -0.0269 0.0263 69 O1 2pz 0.2281 0.0795 0.2459 -0.5296 0.1242 0.0021 0.0591 0.0373 0.0661 0.0172 70 O1 2pz 2.4822 -1.3569 -0.8539 -0.7152 -0.2753 -2.4439 -0.7555 0.6486 -1.4506 -1.0994 71 O1 3d0 -0.0035 0.0074 0.0017 0.0029 0.0056 0.0044 -0.0242 0.0000 0.0003 0.0491 72 O1 3d1+ -0.0004 0.0021 0.0106 -0.0101 0.0133 -0.0030 0.0091 0.0223 -0.0029 0.0066 73 O1 3d2+ -0.0015 -0.0056 0.0037 -0.0046 -0.0096 0.0000 0.0237 0.0151 0.0253 -0.0439 74 O23 1s -0.0378 -0.0659 0.0153 -0.0193 -0.0622 -0.0252 -0.0368 -0.0067 -0.0127 0.0229 75 O23 1s 0.4553 0.9735 0.2133 0.3471 0.0675 -0.1793 -0.0092 -0.1371 -0.2484 -0.1827 76 O23 2px -0.1016 -0.0324 -0.1605 -0.0565 0.1773 0.0935 -0.0681 -0.0891 -0.1667 0.1261 77 O23 2px -0.2141 0.0392 -0.4795 -0.1020 0.5098 0.1914 -0.0250 0.1479 0.2659 -0.2078 78 O23 2px -1.2043 -0.7734 -0.8994 -0.5111 0.9479 1.1638 -0.2168 -0.2963 -0.3126 -0.2639 79 O23 2py 0.0412 -0.0305 -0.2855 -0.0366 0.3040 0.0723 -0.1578 0.1235 0.1786 -0.0459 80 O23 2py 0.1222 -0.0746 -0.8693 -0.0641 0.8860 0.1898 -0.0348 -0.0067 -0.0842 -0.0989 81 O23 2py -0.3339 -1.7957 -1.9877 -0.6075 1.6227 0.4094 -0.4655 0.2207 0.2219 -0.1165 82 O23 2pz -0.0872 -0.0529 0.2220 0.1088 0.2212 -0.0144 0.0096 -0.0510 0.0388 -0.0027 83 O23 2pz -0.2370 -0.1569 0.4999 0.3602 0.5453 -0.1560 0.1141 -0.0391 0.1405 0.0419 84 O23 2pz -0.2215 -1.1183 -2.3288 -0.2547 0.1419 -7.7375 -1.7173 -0.2593 -2.3057 -2.2523 85 O23 3d2- 0.0075 0.0117 0.0060 0.0099 -0.0115 -0.0056 0.0415 -0.0107 -0.0170 -0.0596 86 O23 3d1- -0.0093 0.0111 -0.0175 -0.0073 -0.0280 0.0088 -0.0077 0.0369 -0.0303 -0.0038 87 O23 3d0 0.0066 -0.0069 -0.0009 -0.0027 0.0079 -0.0089 -0.0492 0.0101 0.0208 0.0633 88 O23 3d1+ 0.0133 -0.0079 -0.0071 0.0150 -0.0139 0.0178 -0.0083 -0.0151 -0.0059 0.0105 89 O23 3d2+ 0.0124 0.0127 -0.0059 0.0067 0.0085 -0.0165 -0.0258 0.0294 0.0540 -0.0089 90 N12 1s 0.0103 0.0219 -0.0048 0.0491 -0.0093 -0.0158 0.0542 0.0176 -0.1028 0.0091 91 N12 2px 0.0866 -0.0554 -0.0201 0.0583 -0.0544 -0.0716 -0.2138 0.0112 0.1440 0.0323 92 N12 2px 1.2408 -1.0986 0.1000 -0.0829 0.1550 -0.2479 0.1787 0.2948 -0.7692 0.0851 93 N12 2py -0.0480 0.0488 -0.0401 0.0436 -0.1146 -0.1420 -0.4363 -0.0895 0.5800 -0.0417 94 N12 2py -1.0802 0.2538 0.1003 -0.3156 0.3706 -0.9714 0.1856 0.0908 -0.8382 -0.0419 95 N12 2pz 0.0714 0.0288 -0.0267 0.0873 -0.0634 -0.0361 -0.2229 -0.0917 0.3653 -0.0686 96 N12 2pz 0.4018 -0.1938 0.0202 0.4052 0.4690 0.7049 0.7800 0.1284 -0.6052 -0.0614 97 N3 1s -0.0059 -0.0263 -0.0052 -0.0437 -0.0231 0.0053 0.0067 -0.0248 0.0617 -0.0190 98 N3 2px -0.0284 0.0347 0.0214 0.0155 0.0583 0.0666 0.1282 -0.0849 0.1602 -0.0775 99 N3 2px -0.6800 0.1980 -0.1061 0.0587 -0.0990 0.3863 0.1171 0.1340 -0.2592 0.1778 100 N3 2pz -0.0577 -0.0232 -0.0391 -0.0720 -0.0597 -0.0822 -0.0972 0.1683 -0.3311 0.0975 101 N3 2pz -0.3549 0.5195 0.0008 -0.2906 0.2150 0.2248 0.3166 -0.3886 0.6427 -0.2788 102 N45 1s 0.0137 0.0432 0.0207 -0.0301 -0.0041 -0.0204 0.0745 -0.0907 0.0194 0.0413 103 N45 2px -0.0375 0.0258 0.0921 -0.0440 -0.0033 0.1290 -0.3147 0.0289 -0.1198 -0.0923 104 N45 2px -0.8286 -0.0350 -0.2344 -0.1637 -0.1983 0.1846 0.3386 -0.7305 0.2166 0.5258 105 N45 2py 0.0195 0.0508 0.1791 0.0213 0.0183 0.2623 -0.5241 0.5081 -0.1048 -0.2622 106 N45 2py 0.4916 -0.0879 -0.0778 0.2695 -0.3285 1.3865 0.6744 -0.5654 0.4922 0.6770 107 N45 2pz -0.0004 -0.0809 -0.1055 0.0085 -0.0185 -0.0216 0.2879 -0.3311 0.1176 0.1931 108 N45 2pz 0.0336 0.0178 0.6019 0.3285 -0.0143 0.9951 -0.6487 0.6868 -0.0479 -0.0445 109 N6 1s -0.0180 -0.0398 0.0102 0.0270 0.0039 0.0024 0.0446 0.0817 0.0353 0.0172 110 N6 2px 0.0494 0.0191 -0.0930 -0.0253 -0.0189 -0.0790 0.3498 0.4015 0.2243 0.1144 111 N6 2px 0.3470 -0.4736 0.1330 -0.0597 0.1425 -0.3566 -0.4400 -0.7360 -0.4150 -0.4325 112 N6 2pz -0.0076 0.0886 -0.0524 -0.0332 -0.0117 -0.0312 0.1648 0.3001 0.0925 0.1024 113 N6 2pz -0.4044 0.2643 0.2156 -0.3502 -0.0798 0.2161 -0.4129 -0.6517 -0.1402 0.0231 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8371 0.8963 0.9966 1.1102 1.1530 1.1774 1.2113 1.2178 1.2452 1.2722 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0002 0.0016 -0.0019 -0.0019 0.0144 -0.0027 -0.0001 -0.0405 0.0035 -0.0057 2 FE1 1s -0.0571 -0.0256 -0.0113 -0.0056 0.0355 -0.0043 0.0021 -0.1003 0.0060 -0.0105 3 FE1 1s 0.2565 0.1365 0.0249 -0.0004 0.0459 -0.0124 -0.0113 -0.1061 0.0210 -0.0318 4 FE1 1s -1.4321 -1.1216 -0.1560 0.0493 -0.9804 -0.1252 0.0889 0.9707 -0.0645 0.1252 5 FE1 1s 3.2461 3.7674 0.4486 0.0340 -0.7077 0.0622 -0.3630 1.7490 0.0575 0.4464 6 FE1 1s -0.1123 -0.0412 0.0076 -0.0294 0.1545 -0.1273 0.0294 -0.1894 -0.0312 0.0303 7 FE1 2px -0.0006 0.0118 0.0013 0.0027 0.0017 -0.0010 0.0055 -0.0002 0.0004 0.0043 8 FE1 2px -0.0044 0.0888 0.0098 0.0208 0.0129 -0.0079 0.0417 -0.0013 0.0034 0.0328 9 FE1 2px -0.0104 -0.0411 -0.0015 -0.0104 -0.0032 -0.0076 -0.0270 0.0049 0.0015 -0.0274 10 FE1 2px 0.1497 -0.1260 -0.2147 0.1699 -0.0997 0.2443 -0.1474 -0.1176 0.1424 -0.0753 11 FE1 2px 0.0589 -0.4289 0.1322 -0.0568 0.0708 -0.2113 0.1695 0.1572 -0.2513 0.1294 12 FE1 2pz -0.0157 -0.0105 -0.0021 0.0000 -0.0010 0.0039 0.0010 0.0039 -0.0021 0.0015 13 FE1 2pz -0.1175 -0.0790 -0.0158 -0.0001 -0.0072 0.0297 0.0076 0.0297 -0.0157 0.0112 14 FE1 2pz -0.0036 0.0246 0.0061 0.0018 -0.0127 -0.0087 -0.0041 0.0498 0.0036 0.0053 15 FE1 2pz 0.7727 0.4335 0.0708 -0.0582 0.7556 -0.1344 -0.0145 -1.4313 0.1291 -0.2450 16 FE1 2pz 0.1396 -0.2811 -0.0383 0.0377 0.0249 0.1837 0.0058 -0.2418 -0.0452 -0.0849 17 FE1 3d0 -0.2073 0.0005 -0.0011 0.0008 -0.0003 -0.0783 0.0032 -0.3469 0.0167 -0.0446 18 FE1 3d0 0.3357 0.0075 0.0026 0.0057 -0.0980 0.1563 -0.0066 0.8624 -0.0444 0.1172 19 FE1 3d0 -1.5498 -0.9416 -0.1584 0.0487 0.0925 0.3365 0.0521 -0.4007 -0.1532 -0.0465 20 FE1 3d1+ -0.0641 0.0448 -0.3074 -0.0281 -0.1063 0.2866 -0.0392 -0.0741 -0.1271 -0.0089 21 FE1 3d1+ 0.1211 0.0163 0.6323 0.0302 0.2342 -0.6340 0.0476 0.1553 0.2876 -0.0296 22 FE1 3d1+ -0.1816 -0.3505 -0.7776 -0.2475 0.0168 -0.0406 0.2274 0.0993 0.0149 -0.3774 23 FE1 3d2+ -0.0304 0.1280 -0.4193 -0.2226 0.0798 -0.2298 0.0199 0.0679 0.1249 -0.1052 24 FE1 3d2+ 0.0651 -0.3250 0.8817 0.5022 -0.1743 0.5076 -0.0269 -0.1398 -0.3134 0.3098 25 FE1 3d2+ -0.1979 0.2697 -1.1731 -0.5866 0.0824 -0.2921 0.1048 0.0942 0.4637 -0.8245 26 FE1 4f0 -0.0037 -0.0014 -0.0003 0.0002 -0.0023 0.0007 0.0002 0.0066 -0.0005 0.0007 27 FE1 4f1+ -0.0012 0.0010 -0.0006 0.0013 0.0006 -0.0013 0.0003 0.0002 -0.0006 0.0000 28 FE1 4f2+ -0.0002 0.0015 -0.0018 0.0011 -0.0007 0.0022 0.0017 -0.0007 -0.0009 0.0015 29 FE1 4f3+ 0.0002 -0.0005 0.0002 0.0000 0.0002 -0.0012 0.0002 -0.0029 0.0005 -0.0009 30 FE2 1s -0.0154 -0.0136 -0.0035 0.0011 -0.0084 0.0109 0.0013 0.0548 -0.0035 0.0063 31 FE2 1s -0.0323 -0.0232 -0.0090 0.0030 -0.0217 0.0319 0.0024 0.1609 -0.0030 0.0123 32 FE2 1s -0.0708 -0.0854 -0.0093 0.0012 -0.0128 0.0148 0.0083 0.0494 -0.0379 0.0355 33 FE2 1s 1.0245 0.7170 0.1264 -0.0131 -0.4562 -0.6032 -0.0274 -0.7010 0.2615 -0.2099 34 FE2 1s -3.0824 -3.5723 -0.4534 0.0114 0.2562 -0.1661 0.3773 -1.9906 -0.1970 -0.4008 35 FE2 1s 0.1158 0.0253 -0.0015 0.0141 0.0573 0.1834 -0.0406 0.2486 0.0764 -0.0518 36 FE2 2px -0.0006 0.0068 -0.0054 0.0041 0.0005 0.0011 0.0069 0.0008 -0.0036 0.0053 37 FE2 2px -0.0048 0.0520 -0.0416 0.0317 0.0040 0.0087 0.0535 0.0058 -0.0278 0.0412 38 FE2 2px 0.0039 -0.0377 0.0196 -0.0493 -0.0091 0.0031 -0.0460 -0.0096 0.0347 -0.0288 39 FE2 2px -0.0886 0.0555 0.1314 0.5395 0.0141 0.0343 -0.0289 -0.0331 0.1225 -0.0737 40 FE2 2px 0.1501 -0.2321 0.1402 -0.3080 -0.0010 -0.0367 -0.1911 0.0478 -0.4815 -0.0281 41 FE2 2pz -0.0100 -0.0050 -0.0006 0.0002 -0.0031 -0.0002 0.0001 0.0015 0.0001 -0.0003 42 FE2 2pz -0.0758 -0.0379 -0.0043 0.0015 -0.0240 -0.0019 0.0005 0.0114 0.0009 -0.0023 43 FE2 2pz 0.0456 0.0094 0.0011 0.0003 -0.0059 0.0124 0.0017 0.0717 -0.0118 0.0189 44 FE2 2pz 0.6678 0.3783 0.0636 -0.0242 0.0513 -0.5075 0.0035 -1.4761 0.1889 -0.3132 45 FE2 2pz -0.4000 -0.4781 -0.0580 0.0071 0.0801 0.0972 -0.0006 0.0135 0.1918 -0.1935 46 FE2 3d0 -0.1384 0.0131 -0.0067 0.0124 -0.1413 0.0144 0.0045 0.2222 -0.0284 0.0409 47 FE2 3d0 0.2976 -0.0520 0.0113 -0.0302 0.3198 -0.0861 -0.0046 -0.6881 0.0770 -0.1240 48 FE2 3d0 0.9096 1.3298 0.1579 -0.0044 0.0755 -0.0548 -0.0635 -0.1140 -0.1070 0.1709 49 FE2 3d1+ 0.1536 -0.1983 0.0332 -0.3834 -0.0861 0.1414 -0.0120 -0.0554 0.0974 -0.0801 50 FE2 3d1+ -0.3258 0.4082 -0.0485 0.9441 0.2061 -0.3377 0.0171 0.1426 -0.2771 0.2037 51 FE2 3d1+ 0.3050 -0.7180 -0.3198 -0.2649 -0.0438 0.0649 0.5747 0.0118 0.2958 -0.4360 52 FE2 3d2+ -0.2471 0.3005 0.2251 -0.2339 -0.0352 0.0421 -0.0986 -0.0270 0.0554 -0.0147 53 FE2 3d2+ 0.5711 -0.7662 -0.5215 0.5663 0.0913 -0.1097 0.2479 0.0767 -0.1894 0.0398 54 FE2 3d2+ -0.6444 1.4556 0.5118 -0.1219 -0.0502 0.0695 -0.8460 -0.1434 -0.0072 0.0498 55 FE2 4f0 0.0000 -0.0019 -0.0004 0.0005 -0.0020 0.0014 0.0006 0.0083 -0.0005 0.0010 56 FE2 4f1+ -0.0004 -0.0006 -0.0018 -0.0032 -0.0011 0.0022 0.0005 -0.0008 -0.0016 -0.0029 57 FE2 4f2+ 0.0007 -0.0019 0.0013 -0.0036 0.0000 -0.0012 -0.0032 0.0000 0.0001 -0.0014 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0013 0.0006 0.0003 0.0045 0.0002 0.0011 59 H1 1s 0.0095 -0.1100 -0.0887 0.3841 -0.7893 0.0124 -0.2451 -0.2376 0.6624 -0.3827 60 H1 1s 0.1165 -0.0860 0.3238 -1.0400 1.4747 -0.1762 0.5028 0.5120 -1.4323 0.8857 61 H23 1s 0.0984 0.1356 0.0696 -0.2855 -1.1488 -0.8387 0.3149 0.1799 -0.6574 0.3525 62 H23 1s -0.1833 0.1712 -0.2951 0.8773 2.0089 1.7867 -0.6174 -0.4923 1.2793 -0.7410 63 O1 1s -0.0076 -0.0147 -0.0266 0.1378 -0.0190 0.0504 -0.0040 -0.0272 0.0131 -0.0031 64 O1 1s 0.0681 -0.1106 0.0066 0.0567 -0.2236 -0.0251 -0.0407 -0.0753 0.2517 -0.0385 65 O1 2px -0.0368 0.0092 -0.0532 -0.0002 0.2471 0.0626 0.0112 0.0693 -0.2931 0.0922 66 O1 2px -0.0404 -0.0072 -0.0754 0.4209 -0.2130 0.0892 0.0459 -0.0869 0.1275 -0.0045 67 O1 2px -0.1050 0.0755 -0.2244 0.9450 -0.8832 0.3097 -0.2434 -0.4510 0.9783 -0.4816 68 O1 2pz 0.0203 -0.0040 -0.0864 0.0650 0.0265 -0.0813 0.0541 0.1388 0.0180 0.1231 69 O1 2pz 0.1277 0.1176 0.0317 0.1755 0.1463 -0.2210 -0.0212 -0.1841 0.0034 -0.2337 70 O1 2pz -1.5551 -0.7903 0.4714 0.1169 -0.0019 0.2001 -0.2325 -0.5601 -0.1597 0.5449 71 O1 3d0 0.0016 -0.0195 0.0211 0.0004 0.0408 -0.0011 0.0186 0.0084 -0.0722 0.0446 72 O1 3d1+ 0.0195 0.0141 -0.0107 0.0458 0.0390 -0.0804 0.0158 -0.0123 0.0169 -0.0087 73 O1 3d2+ 0.0042 -0.0139 -0.0237 0.0724 -0.1094 0.0103 -0.0457 -0.0305 0.0793 -0.0521 74 O23 1s -0.0165 -0.0025 0.0265 -0.1362 0.0076 -0.0760 0.0053 0.0217 -0.0034 -0.0083 75 O23 1s 0.1839 0.1572 -0.0010 -0.0216 -0.3469 -0.2193 0.0655 0.0151 -0.2875 0.0420 76 O23 2px 0.1142 -0.0552 0.1414 0.0844 -0.1760 -0.1907 -0.0307 0.0235 -0.0542 -0.0030 77 O23 2px -0.0642 0.0146 -0.1963 0.0571 0.1171 0.2267 -0.0112 -0.0243 -0.0815 0.0736 78 O23 2px -0.4908 1.4573 -0.6115 0.3237 0.4978 0.6933 -0.4283 -0.3146 1.0777 -0.8597 79 O23 2py -0.1033 0.1050 -0.1423 -0.0098 -0.3558 -0.1919 0.0413 0.0037 -0.2521 0.0568 80 O23 2py 0.1745 -0.0220 0.0243 0.4285 0.2401 0.3284 0.0677 -0.0313 0.0610 0.0537 81 O23 2py 0.3732 -0.7790 0.1123 0.7773 0.9799 0.9001 -0.1225 -0.1227 0.5653 -0.0515 82 O23 2pz -0.0331 0.0084 0.0795 -0.0653 -0.0807 0.1319 -0.0541 0.1842 -0.1071 0.0391 83 O23 2pz 0.3041 0.1692 0.0164 -0.1730 0.0231 0.1505 -0.0193 -0.5694 0.2108 -0.1045 84 O23 2pz -2.8441 -3.5295 -1.0227 -0.1364 0.2423 -0.2949 0.6872 -0.6410 -0.2298 -0.6580 85 O23 3d2- 0.0065 0.0451 -0.0138 -0.0520 -0.1327 -0.1080 0.0408 0.0334 -0.0800 0.0427 86 O23 3d1- -0.0344 0.0046 0.0294 0.0532 0.0121 -0.0440 0.0079 0.0789 -0.0007 0.0218 87 O23 3d0 -0.0479 0.0259 -0.0190 -0.0031 0.0532 0.0398 -0.0219 -0.0339 0.0662 -0.0413 88 O23 3d1+ 0.0083 -0.0287 -0.0826 0.0026 0.0058 -0.0246 0.0153 0.0494 0.0053 -0.0006 89 O23 3d2+ -0.0652 0.0510 -0.0670 0.0281 0.0806 0.0544 -0.0411 -0.0119 0.0234 -0.0273 90 N12 1s -0.0744 -0.0092 -0.0110 -0.0007 -0.0044 0.0111 -0.0008 0.0004 0.0047 -0.0072 91 N12 2px 0.2929 0.0923 0.1809 0.0553 0.1125 -0.2634 -0.2758 -0.0318 0.0404 -0.1829 92 N12 2px -0.3888 -0.1454 0.2132 0.0893 0.0702 0.1119 0.1526 -0.1306 -0.1054 0.2822 93 N12 2py 0.4818 0.0985 -0.0722 -0.0975 0.0593 -0.0873 0.2570 -0.1731 -0.0492 0.1882 94 N12 2py -0.8405 -0.3560 -0.4220 -0.1138 0.1543 0.0085 -0.0886 -0.1451 0.2596 -0.4524 95 N12 2pz 0.2738 0.0396 0.1156 0.0109 -0.0722 -0.0742 -0.1023 0.3295 0.0878 -0.0585 96 N12 2pz -0.4504 -0.0786 0.0335 0.0112 -0.0201 -0.1226 0.0196 -0.1629 0.0564 0.0967 97 N3 1s -0.0403 -0.0652 0.0025 -0.0016 0.0068 -0.0190 0.0056 0.0120 -0.0032 0.0063 98 N3 2px -0.1796 -0.2453 -0.0991 -0.0107 -0.1143 0.2196 0.0905 0.0521 -0.2152 0.1983 99 N3 2px 0.3641 0.4130 -0.1004 -0.0806 0.0223 -0.2954 -0.0470 0.1475 0.3294 -0.2507 100 N3 2pz 0.2787 0.3948 -0.0637 0.0647 -0.1788 0.4049 -0.0080 -0.0938 -0.1612 0.0883 101 N3 2pz -0.4411 -0.7064 -0.0963 -0.1187 0.1228 -0.4471 0.1261 0.1843 0.0592 -0.0896 102 N45 1s 0.0197 0.0515 -0.0068 0.0172 0.0064 -0.0004 0.0026 -0.0037 0.0184 -0.0003 103 N45 2px -0.0252 -0.1774 -0.0121 -0.0543 -0.0021 -0.0372 -0.7727 0.2359 -0.5984 -0.6637 104 N45 2px 0.3382 0.0271 -0.0683 -0.0738 0.0175 0.1169 0.8476 -0.0245 0.6325 0.6232 105 N45 2py -0.1541 -0.1570 0.1671 -0.2177 -0.0906 0.2515 0.6213 0.3174 0.3190 -0.1688 106 N45 2py 0.1672 1.0008 0.1577 0.1270 0.0751 0.0022 -0.7329 -0.0635 -0.1244 0.2262 107 N45 2pz 0.0499 0.2588 0.0104 0.2198 0.0544 0.2177 0.3241 0.6057 0.1221 -0.6028 108 N45 2pz -0.1383 -0.0367 0.0695 -0.1055 0.0439 -0.2028 -0.3245 -0.5915 -0.4055 0.6974 109 N6 1s 0.0206 -0.0109 0.0116 -0.0172 0.0009 0.0010 -0.0086 0.0007 -0.0093 -0.0031 110 N6 2px 0.1054 -0.0291 0.1676 -0.2269 -0.0217 0.0216 0.2110 -0.1728 -0.2260 -0.3672 111 N6 2px -0.3357 0.0382 -0.0056 0.0801 -0.0610 0.0228 -0.1806 -0.0745 0.3520 0.3100 112 N6 2pz 0.0892 -0.0595 0.0035 -0.2091 -0.0043 0.0857 -0.4559 0.2339 0.2822 0.4010 113 N6 2pz -0.0841 -0.0008 -0.0794 0.0944 0.0172 -0.0388 0.4696 -0.2751 -0.1210 -0.3941 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2769 1.2959 1.3219 1.3269 1.3794 1.4176 1.4464 1.4576 1.6347 2.1254 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0383 0.0050 0.0048 -0.0043 -0.0068 -0.0005 -0.0021 -0.0009 0.0235 0.0358 2 FE1 1s -0.0958 0.0094 -0.0028 0.0035 -0.0259 -0.0042 -0.0328 -0.0147 0.0200 0.1486 3 FE1 1s -0.0985 0.0282 0.0827 -0.0791 0.0237 0.0138 0.1410 0.0636 0.2698 -0.1541 4 FE1 1s 0.2113 -0.1090 -0.4795 0.4332 -0.0703 -0.0284 -0.7874 -0.3446 -1.6550 0.5414 5 FE1 1s 2.6988 -0.4190 -0.2156 0.3890 0.6239 0.2025 4.4653 1.9403 0.1105 3.0745 6 FE1 1s 0.2571 -0.0456 -0.2086 0.1804 0.0654 0.0065 0.1814 0.0752 0.1080 0.3603 7 FE1 2px 0.0013 -0.0006 -0.0061 -0.0044 0.0070 0.0373 -0.0034 -0.0031 0.0009 0.0011 8 FE1 2px 0.0102 -0.0043 -0.0465 -0.0334 0.0536 0.2868 -0.0263 -0.0235 0.0070 0.0085 9 FE1 2px -0.0095 -0.0140 0.0586 0.0415 -0.0279 -0.2471 0.0424 -0.0266 -0.0067 -0.0107 10 FE1 2px 0.0966 0.0838 -0.2572 -0.1557 -0.1130 0.4745 -0.5048 1.0609 0.0232 0.0359 11 FE1 2px -0.1241 0.3968 0.1724 0.1250 -0.2637 0.1072 0.0537 -0.1877 -0.0095 0.0039 12 FE1 2pz -0.0002 -0.0004 0.0021 -0.0019 -0.0040 0.0014 0.0157 0.0058 0.0167 0.0137 13 FE1 2pz -0.0021 -0.0029 0.0162 -0.0145 -0.0305 0.0106 0.1213 0.0449 0.1295 0.1084 14 FE1 2pz 0.0681 -0.0102 -0.0331 0.0309 0.0279 -0.0064 -0.0761 -0.0281 -0.1994 -0.1001 15 FE1 2pz -1.0208 0.1970 0.3110 -0.3207 -0.0063 0.0317 0.2515 0.1217 1.0758 -0.8706 16 FE1 2pz -0.5471 0.1353 0.5546 -0.5075 -0.1802 -0.0434 -0.8727 -0.3711 -0.1570 -1.0491 17 FE1 3d0 -0.2616 0.0456 0.0807 -0.0743 -0.0330 -0.0186 -0.2016 -0.0834 0.0914 -0.0284 18 FE1 3d0 0.6610 -0.1179 -0.1975 0.1861 0.0766 0.0429 0.5176 0.2136 -0.1899 0.1628 19 FE1 3d0 -0.6353 0.1470 0.6729 -0.6128 -0.2956 -0.0097 -0.8104 -0.3614 -0.9301 0.2100 20 FE1 3d1+ 0.0170 0.2061 -0.1430 -0.0811 0.2209 0.0664 -0.0213 -0.0155 0.0041 0.0013 21 FE1 3d1+ -0.0370 -0.5031 0.3988 0.2788 -0.4178 -0.4660 0.1354 -0.0790 -0.0139 -0.0073 22 FE1 3d1+ 0.1462 0.6777 0.1405 -0.0807 0.3697 0.0764 0.1955 -0.6791 -0.0085 -0.0227 23 FE1 3d2+ 0.0377 -0.0377 0.0233 -0.0602 -0.1367 -0.0216 0.0290 -0.0477 -0.0033 -0.0002 24 FE1 3d2+ -0.1004 0.1224 -0.0728 0.1150 0.2696 0.2615 -0.1304 0.2028 0.0105 0.0027 25 FE1 3d2+ 0.3449 0.6578 0.3580 0.1997 -0.1327 -0.3424 -0.0898 0.2481 -0.0055 0.0003 26 FE1 4f0 0.0039 -0.0003 -0.0008 0.0004 0.0002 0.0014 0.0129 0.0051 0.0076 0.0083 27 FE1 4f1+ -0.0006 0.0005 0.0025 0.0042 -0.0024 -0.0128 0.0008 0.0020 -0.0001 -0.0005 28 FE1 4f2+ -0.0002 -0.0006 0.0025 0.0033 0.0013 0.0115 -0.0051 0.0085 0.0005 0.0004 29 FE1 4f3+ -0.0044 0.0002 0.0000 -0.0006 0.0011 0.0010 0.0082 0.0036 0.0064 0.0043 30 FE2 1s 0.0335 -0.0072 -0.0155 0.0141 -0.0019 -0.0011 -0.0014 -0.0025 0.0347 0.1619 31 FE2 1s 0.0755 -0.0187 -0.0492 0.0436 -0.0016 0.0006 0.0155 0.0014 0.0682 0.6299 32 FE2 1s 0.1427 -0.0195 0.0024 0.0037 -0.0235 -0.0212 -0.1080 -0.0512 0.2226 -0.4705 33 FE2 1s -0.8690 0.1188 -0.2232 0.1658 0.2604 0.1111 0.5600 0.2965 -1.6024 -0.1114 34 FE2 1s -2.4754 0.4384 0.5770 -0.6990 -0.6933 -0.2153 -4.4113 -1.9301 0.0597 -3.5645 35 FE2 1s -0.3054 0.0418 0.1229 -0.1091 -0.0403 -0.0077 -0.1861 -0.0741 0.0557 -0.2526 36 FE2 2px -0.0020 -0.0052 -0.0056 -0.0069 0.0038 0.0459 -0.0035 -0.0058 0.0015 -0.0051 37 FE2 2px -0.0151 -0.0404 -0.0438 -0.0536 0.0300 0.3579 -0.0271 -0.0458 0.0121 -0.0412 38 FE2 2px 0.0155 0.0482 0.0535 0.0678 -0.0308 -0.3460 0.0054 0.0960 -0.0120 0.0520 39 FE2 2px 0.0617 -0.1600 -0.1425 -0.1963 0.1110 0.4775 0.4348 -1.1695 -0.0033 -0.0509 40 FE2 2px -0.1442 -0.1057 0.0531 0.1078 0.1269 0.1801 -0.0826 0.1028 0.0111 -0.0198 41 FE2 2pz -0.0016 0.0002 0.0002 -0.0005 0.0014 0.0024 0.0176 0.0079 -0.0263 -0.1213 42 FE2 2pz -0.0124 0.0014 0.0017 -0.0039 0.0109 0.0191 0.1374 0.0616 -0.2070 -0.9737 43 FE2 2pz 0.0887 -0.0141 -0.0183 0.0204 -0.0097 -0.0188 -0.1029 -0.0494 0.2924 1.2250 44 FE2 2pz -1.2500 0.2218 0.1508 -0.1995 0.1204 0.0790 0.1605 0.1157 -1.1317 -1.5886 45 FE2 2pz -1.0765 0.1365 0.0120 -0.0531 -0.0937 -0.0322 -0.9109 -0.3795 0.0718 -0.9176 46 FE2 3d0 0.1988 -0.0310 -0.0303 0.0299 0.0103 0.0112 0.1644 0.0650 0.0558 0.0083 47 FE2 3d0 -0.6126 0.0993 0.0979 -0.0971 -0.0308 -0.0313 -0.4902 -0.1938 -0.1178 -0.0608 48 FE2 3d0 1.1652 -0.1444 0.0317 0.0258 0.1400 0.0058 0.8216 0.3486 -0.9844 -0.1722 49 FE2 3d1+ 0.0420 0.0252 0.0359 0.0516 0.0141 -0.0390 0.0026 0.0024 -0.0010 0.0011 50 FE2 3d1+ -0.1143 -0.1368 -0.1620 -0.2207 -0.0149 0.3789 0.0411 -0.1981 0.0077 -0.0036 51 FE2 3d1+ 0.1304 0.3713 -0.0076 -0.2173 0.2079 0.0030 0.1917 -0.6807 -0.0128 -0.0272 52 FE2 3d2+ 0.0276 -0.0413 -0.0340 -0.0159 -0.0606 -0.0156 -0.0016 0.0384 -0.0011 0.0043 53 FE2 3d2+ -0.0900 0.0772 0.0736 0.0045 0.2026 0.2272 0.0288 -0.2386 0.0050 -0.0127 54 FE2 3d2+ 0.0184 -0.6029 0.1696 0.4845 -0.3156 -0.4283 0.2597 -0.1401 0.0021 -0.0005 55 FE2 4f0 0.0056 -0.0007 -0.0009 0.0008 0.0014 0.0017 0.0150 0.0063 -0.0104 -0.0026 56 FE2 4f1+ 0.0001 0.0025 0.0026 0.0036 0.0022 -0.0146 0.0007 0.0018 -0.0003 -0.0003 57 FE2 4f2+ 0.0009 0.0014 -0.0034 -0.0038 -0.0034 -0.0126 -0.0038 0.0130 -0.0002 0.0011 58 FE2 4f3+ 0.0034 -0.0005 -0.0019 0.0020 -0.0008 -0.0014 -0.0098 -0.0043 0.0083 0.0117 59 H1 1s 0.1381 -0.1834 0.0256 0.1211 -0.1536 -0.2658 0.0264 0.0407 0.2909 -0.0482 60 H1 1s -0.2928 0.4534 0.3872 -0.0815 0.3350 -0.6838 0.0869 0.0553 1.0377 -0.1287 61 H23 1s -0.4100 0.2311 -0.1111 -0.0606 0.1853 0.2602 -0.0643 -0.0587 0.5920 -0.0869 62 H23 1s 1.0860 -0.5396 0.1467 -0.3483 -0.5976 0.6047 0.1881 0.0082 2.0974 -0.2182 63 O1 1s 0.0017 0.0099 -0.1072 -0.0742 0.0423 0.0694 -0.0449 -0.0033 -0.2889 0.2751 64 O1 1s 0.0715 -0.1099 0.0023 -0.0605 -0.0311 0.1885 -0.0606 -0.0134 -0.1999 0.5043 65 O1 2px -0.0257 0.1795 0.1007 0.0578 0.1095 -0.7191 0.0697 0.0859 0.5166 -0.0733 66 O1 2px -0.0367 -0.1270 -0.4337 -0.2646 0.0251 1.5950 -0.1831 -0.1925 -1.6003 0.1205 67 O1 2px 0.3277 -0.3266 -0.2487 -0.1415 -0.0944 0.1232 -0.0374 0.0189 -0.7906 0.0446 68 O1 2pz 0.2224 0.0677 -0.0749 0.0904 -0.2304 -0.0050 -0.7771 0.5232 0.0150 -0.0375 69 O1 2pz -0.5276 -0.2587 0.2600 -0.2106 0.2837 -0.0052 1.4092 -1.0863 -0.0313 0.0038 70 O1 2pz -0.4868 -0.1043 -0.1796 0.1566 -0.4958 -0.0200 -1.5440 -0.1432 0.0504 -0.3518 71 O1 3d0 -0.0203 0.0265 0.0131 -0.0024 0.0315 0.0585 -0.0154 -0.0093 -0.0063 0.2660 72 O1 3d1+ -0.0378 -0.0269 0.0304 -0.0082 -0.0231 -0.0144 0.0905 -0.0970 0.0042 0.1509 73 O1 3d2+ 0.0222 -0.0087 0.0101 0.0292 -0.0035 -0.0758 0.0071 0.0108 0.0557 0.1278 74 O23 1s -0.0311 -0.0063 0.0695 0.1085 -0.0092 -0.0573 -0.0422 -0.0249 -0.5673 0.5420 75 O23 1s -0.0752 0.1285 0.0379 0.0276 0.0574 -0.1821 -0.0619 -0.0344 -0.3773 0.9689 76 O23 2px -0.0718 0.0866 -0.7612 -0.7734 -0.0576 -0.6303 0.0108 0.0283 -0.5382 0.0645 77 O23 2px 0.0859 -0.0141 1.1295 1.0908 0.1612 1.0611 -0.0153 -0.0536 1.6466 -0.1016 78 O23 2px 0.6277 -0.3339 -0.3900 -0.1752 -0.4621 -0.8585 0.2104 0.1520 0.7772 -0.0045 79 O23 2py -0.1908 0.1785 0.4140 0.6314 0.2604 -0.4399 -0.0382 0.0618 -0.9127 0.1098 80 O23 2py 0.2395 -0.1529 -0.8244 -1.2136 -0.2907 1.1380 0.0404 -0.1561 2.8226 -0.1722 81 O23 2py 0.2478 -0.2384 -0.0586 -0.0541 0.0754 0.5820 0.0034 -0.0173 1.3788 -0.0464 82 O23 2pz 0.3909 -0.1953 -0.1327 0.1558 0.0958 -0.1893 -0.6397 -1.1453 0.0187 -0.0808 83 O23 2pz -0.8525 0.5330 0.2367 -0.3300 -0.0603 0.3364 0.9932 2.1551 -0.0331 0.0519 84 O23 2pz -0.8040 0.2985 0.1415 -0.2670 -0.1907 -0.2224 -2.7666 -1.7784 0.0832 -0.6753 85 O23 3d2- -0.0430 0.0243 -0.0633 -0.0668 0.0048 0.0679 -0.0079 -0.0171 0.0970 0.1997 86 O23 3d1- 0.0491 -0.0501 0.0094 0.0215 -0.0331 -0.0264 -0.0124 -0.1454 -0.0169 -0.2455 87 O23 3d0 0.0332 -0.0257 0.0097 -0.0170 -0.0367 -0.0600 -0.0037 0.0005 -0.0187 0.4927 88 O23 3d1+ 0.0335 -0.0078 0.0032 0.0004 -0.0328 -0.0188 -0.0211 -0.0433 -0.0102 -0.1196 89 O23 3d2+ 0.0264 0.0142 -0.0642 -0.0757 -0.0056 -0.0324 0.0043 -0.0040 -0.0547 -0.1232 90 N12 1s 0.0058 -0.0103 -0.0072 0.0185 0.0124 -0.0105 -0.0016 0.0074 -0.0106 0.0004 91 N12 2px 0.1498 0.9688 -0.2473 0.3397 -0.4931 0.1280 0.1345 -0.2163 0.0584 -0.0085 92 N12 2px -0.3687 -1.1320 0.1550 -0.4102 0.4835 -0.1951 -0.1401 0.0031 -0.1655 -0.0177 93 N12 2py -0.1603 -0.6429 -0.4003 0.2663 -0.0775 -0.0728 0.0278 0.0691 0.1113 -0.0104 94 N12 2py -0.0255 0.6415 0.5623 -0.1659 -0.0279 -0.0263 -0.2701 0.0498 -0.3005 -0.0427 95 N12 2pz 0.0664 0.1116 0.8225 -0.7556 0.1006 0.0037 -0.1802 -0.0355 -0.0360 -0.0057 96 N12 2pz 0.1342 -0.3630 -1.1351 0.9229 -0.1373 -0.0806 -0.0491 0.1574 0.2922 -0.0875 97 N3 1s -0.0009 0.0082 -0.0126 -0.0033 -0.0030 0.0123 0.0012 -0.0065 -0.0041 0.0001 98 N3 2px -0.1289 -0.0603 0.1279 -0.0799 -0.7290 -0.0153 0.0988 -0.0944 -0.0912 0.0087 99 N3 2px 0.2926 -0.1098 -0.0144 0.1641 0.5506 -0.1276 0.0053 0.2057 0.1899 0.0208 100 N3 2pz -0.0508 -0.0254 0.1210 -0.0330 -0.2410 -0.0388 0.0018 -0.0293 -0.0113 -0.0001 101 N3 2pz 0.1148 0.1962 -0.2472 0.2481 0.3424 0.0710 -0.0223 -0.2008 0.1414 -0.0558 102 N45 1s -0.0102 0.0031 0.0069 0.0113 -0.0002 -0.0124 0.0038 -0.0023 -0.0126 0.0027 103 N45 2px -0.2249 -0.3442 -0.0644 0.0587 -0.0694 0.1077 -0.0806 0.1226 0.0702 0.0625 104 N45 2px 0.4168 0.5602 -0.0409 -0.1689 0.1371 -0.1313 0.0739 0.0903 -0.1889 0.0904 105 N45 2py -0.2577 0.2000 -0.1076 -0.0156 0.0104 -0.0153 -0.0216 -0.0493 0.1103 0.1078 106 N45 2py 0.5710 -0.4392 0.1718 0.2896 -0.0565 -0.1326 0.3264 -0.0130 -0.3026 0.1466 107 N45 2pz -0.6452 0.0539 -0.1127 0.1454 -0.0244 -0.0224 -0.1511 -0.0305 0.0115 -0.0802 108 N45 2pz 1.0212 -0.1797 0.1707 -0.0430 -0.0197 0.0183 -0.0478 0.1444 -0.2392 0.0536 109 N6 1s -0.0107 -0.0020 -0.0081 -0.0083 0.0027 0.0120 -0.0037 0.0031 -0.0051 0.0009 110 N6 2px 0.2086 -0.0323 -0.0074 -0.0782 -0.0318 0.0342 -0.0146 0.0338 -0.0652 -0.0664 111 N6 2px -0.3057 0.0278 0.0891 0.1430 -0.0310 -0.1602 -0.0322 -0.1102 0.1707 -0.0758 112 N6 2pz -0.3783 0.0160 -0.0929 0.0315 0.0543 0.0175 -0.0533 -0.0346 0.0084 -0.0412 113 N6 2pz 0.6636 0.0214 0.0535 -0.1310 -0.0551 -0.0731 0.0546 -0.1886 -0.1322 0.0214 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2112 2.2434 2.2573 2.3178 2.4521 2.4740 2.5109 2.5688 2.6778 2.6947 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0036 -0.0106 -0.1301 -0.0060 -0.0123 -0.2199 0.0046 -0.0078 -0.0049 -0.0542 2 FE1 1s 0.0136 -0.0378 -0.4707 -0.0228 -0.0490 -0.8725 0.0248 -0.0317 -0.0165 -0.1838 3 FE1 1s -0.0099 0.0169 0.2327 0.0153 0.0391 0.6918 -0.0250 0.0279 0.0000 0.0069 4 FE1 1s -0.0068 0.1087 0.9499 0.0066 -0.0335 -0.6288 0.2384 -0.0337 0.0609 0.5907 5 FE1 1s 0.1384 0.3728 4.0652 0.1200 0.0234 0.8476 -1.3717 0.0638 -0.1599 -1.0577 6 FE1 1s 0.0110 0.0372 0.3768 0.0091 0.0006 0.0294 -0.1331 0.0023 -0.0054 -0.0051 7 FE1 2px -0.0423 0.0140 -0.0003 -0.0821 -0.0403 0.0048 0.0004 -0.0971 0.0335 -0.0138 8 FE1 2px -0.3355 0.1104 -0.0025 -0.6545 -0.3235 0.0387 0.0029 -0.7831 0.2727 -0.1117 9 FE1 2px 0.4180 -0.1277 0.0021 0.7988 0.4274 -0.0508 -0.0052 1.0199 -0.3062 0.1288 10 FE1 2px -1.0114 0.0045 0.0018 -0.6100 -0.9390 0.0818 0.0158 -1.0914 0.0446 0.0319 11 FE1 2px -0.2948 0.0028 -0.0007 -0.1919 -0.1899 0.0199 -0.0001 -0.2888 0.0944 0.0018 12 FE1 2pz 0.0025 -0.0096 -0.1021 -0.0035 -0.0024 -0.0412 0.0637 0.0000 0.0089 0.0881 13 FE1 2pz 0.0199 -0.0764 -0.8111 -0.0278 -0.0193 -0.3306 0.5130 0.0003 0.0717 0.7134 14 FE1 2pz -0.0228 0.0955 1.0208 0.0352 0.0259 0.4501 -0.6160 0.0013 -0.0865 -0.8587 15 FE1 2pz 0.0027 -0.1948 -2.0134 -0.0560 -0.0398 -0.7996 0.7032 -0.0065 0.0251 0.1136 16 FE1 2pz -0.0358 -0.1141 -1.1906 -0.0317 -0.0064 -0.2347 0.4534 -0.0119 0.0285 0.1308 17 FE1 3d0 -0.0017 0.0002 -0.0054 -0.0002 -0.0010 -0.0266 0.0017 -0.0008 0.0064 0.0587 18 FE1 3d0 0.0076 0.0080 0.0983 0.0031 0.0022 0.0635 -0.0602 0.0026 -0.0146 -0.1085 19 FE1 3d0 -0.0173 0.0447 0.4058 0.0064 0.0170 0.2277 -0.1778 -0.0150 0.0116 0.0168 20 FE1 3d1+ -0.0511 0.0456 -0.0048 0.0117 -0.0450 0.0052 0.0023 -0.0499 -0.0702 0.0189 21 FE1 3d1+ 0.2466 -0.0826 0.0106 -0.0130 0.1906 -0.0165 -0.0072 0.1033 0.2011 -0.0865 22 FE1 3d1+ 0.3214 0.1763 -0.0202 0.0374 0.4377 -0.0300 -0.0085 0.5517 -0.1523 0.0078 23 FE1 3d2+ 0.0249 0.0073 -0.0037 0.0960 -0.0026 -0.0004 -0.0005 -0.0214 0.0421 -0.0156 24 FE1 3d2+ -0.1201 -0.0459 0.0124 -0.2472 -0.0445 0.0040 0.0027 0.0514 -0.1322 0.0658 25 FE1 3d2+ -0.1826 -0.1070 0.0131 -0.3762 -0.0027 0.0140 0.0010 -0.2834 0.0175 -0.0237 26 FE1 4f0 0.0005 -0.0001 -0.0041 -0.0002 -0.0006 -0.0090 -0.0107 -0.0005 -0.0019 -0.0191 27 FE1 4f1+ 0.0117 0.0036 -0.0006 -0.0015 0.0088 -0.0006 0.0000 0.0016 0.0030 -0.0026 28 FE1 4f2+ -0.0119 -0.0085 0.0010 -0.0142 -0.0071 0.0005 0.0005 -0.0045 -0.0105 0.0059 29 FE1 4f3+ 0.0004 -0.0012 -0.0144 -0.0004 -0.0008 -0.0135 -0.0065 -0.0004 -0.0019 -0.0192 30 FE2 1s 0.0055 0.0102 0.0712 -0.0013 -0.0045 -0.1365 0.2500 -0.0006 0.0056 -0.0323 31 FE2 1s 0.0222 0.0395 0.2734 -0.0057 -0.0199 -0.5838 1.0152 -0.0037 0.0264 -0.1056 32 FE2 1s -0.0196 -0.0271 -0.1812 0.0067 0.0213 0.5880 -0.8594 0.0066 -0.0370 -0.0304 33 FE2 1s 0.0201 -0.0352 -0.4110 -0.0243 -0.0637 -1.3510 0.4033 -0.0327 0.0679 0.4999 34 FE2 1s -0.1541 -0.3923 -4.0760 -0.1020 0.0353 0.2490 1.0071 -0.0340 0.1076 0.5935 35 FE2 1s -0.0075 -0.0408 -0.4316 -0.0122 -0.0048 -0.0740 0.1272 -0.0033 0.0164 0.1314 36 FE2 2px 0.1211 -0.0051 0.0031 -0.0236 0.0734 -0.0020 0.0010 -0.0478 -0.0332 0.0023 37 FE2 2px 0.9761 -0.0420 0.0251 -0.1915 0.5985 -0.0159 0.0084 -0.3920 -0.2747 0.0192 38 FE2 2px -1.2318 0.0608 -0.0320 0.2339 -0.7969 0.0230 -0.0088 0.4817 0.2785 -0.0147 39 FE2 2px 1.2912 -0.2304 0.0396 0.1667 1.1283 -0.0657 -0.0157 0.2041 0.5676 -0.0388 40 FE2 2px 0.3872 -0.0785 0.0116 0.0558 0.2654 -0.0134 -0.0031 -0.0020 0.1227 0.0039 41 FE2 2pz -0.0042 -0.0052 -0.0423 0.0000 0.0025 0.0465 0.0664 0.0020 -0.0020 -0.0372 42 FE2 2pz -0.0334 -0.0417 -0.3415 -0.0001 0.0204 0.3800 0.5430 0.0160 -0.0167 -0.3063 43 FE2 2pz 0.0411 0.0569 0.4678 0.0012 -0.0259 -0.4762 -0.6494 -0.0194 0.0198 0.3746 44 FE2 2pz -0.0271 -0.1748 -1.5862 -0.0324 0.0046 0.0072 0.3826 0.0033 0.0494 0.3450 45 FE2 2pz -0.0335 -0.1268 -1.3200 -0.0348 -0.0010 -0.0185 0.3402 -0.0085 0.0446 0.3413 46 FE2 3d0 0.0008 0.0032 0.0328 0.0010 -0.0010 -0.0116 -0.0155 -0.0001 0.0039 0.0472 47 FE2 3d0 -0.0031 -0.0177 -0.1845 -0.0061 -0.0004 -0.0070 0.0628 -0.0009 -0.0030 -0.0558 48 FE2 3d0 0.0431 -0.0565 -0.3363 0.0010 0.0096 -0.0212 0.1961 0.0205 0.0088 0.0793 49 FE2 3d1+ -0.0197 -0.0302 0.0040 -0.0355 -0.0405 0.0037 0.0033 -0.0488 -0.1033 0.0145 50 FE2 3d1+ 0.0578 0.0343 -0.0066 0.1469 0.0974 -0.0145 -0.0143 0.2732 0.4821 -0.0459 51 FE2 3d1+ 0.3380 -0.2051 0.0136 0.0831 0.6600 -0.0297 -0.0061 -0.0430 0.1845 0.0054 52 FE2 3d2+ -0.0556 0.0188 -0.0030 0.0262 0.0511 -0.0013 0.0026 -0.0484 -0.0706 0.0070 53 FE2 3d2+ 0.1376 -0.0805 0.0091 -0.0467 -0.1284 0.0004 -0.0104 0.2077 0.3287 -0.0260 54 FE2 3d2+ 0.5077 -0.2026 0.0428 -0.0609 0.0955 -0.0072 0.0056 -0.1233 0.0113 -0.0233 55 FE2 4f0 0.0001 0.0005 0.0077 0.0003 -0.0001 0.0010 -0.0250 -0.0004 0.0005 0.0103 56 FE2 4f1+ -0.0024 0.0061 -0.0007 -0.0078 -0.0059 0.0009 0.0007 -0.0142 -0.0206 0.0008 57 FE2 4f2+ -0.0123 0.0132 -0.0013 0.0002 0.0017 0.0003 0.0007 -0.0177 -0.0391 0.0036 58 FE2 4f3+ 0.0003 0.0004 0.0022 0.0000 0.0003 0.0007 0.0228 0.0005 -0.0009 -0.0134 59 H1 1s 0.1005 -0.0051 0.0219 -0.1119 0.0195 -0.1543 0.1110 -0.0196 -0.4142 -0.4215 60 H1 1s 0.1886 -0.2797 0.0010 -0.2627 0.1307 0.3180 -0.1504 -0.4312 0.2896 0.1276 61 H23 1s -0.1123 0.0210 0.0289 0.1100 -0.0391 -0.3014 0.2084 0.0177 0.3075 -0.6766 62 H23 1s -0.2080 0.2608 -0.1142 0.2766 -0.0956 0.6192 -0.3019 0.4580 -0.2674 0.2527 63 O1 1s -0.0641 0.7732 -0.2176 0.2701 -0.0953 -0.4510 0.3243 0.3849 -0.5078 -0.4593 64 O1 1s -0.2537 1.1822 -0.3722 0.5906 -0.2597 -0.8345 0.5112 0.9867 -0.9040 -0.6734 65 O1 2px 0.1470 0.0356 0.0060 -0.1436 0.0619 -0.0207 0.0661 -0.1854 -0.1006 -0.1988 66 O1 2px -0.3657 -0.0040 0.0291 0.3476 -0.1512 0.1766 -0.1957 0.4000 0.4747 0.6703 67 O1 2px -0.1942 0.2542 0.0722 0.2733 -0.1543 -0.4106 0.2035 0.5287 -0.3778 -0.1328 68 O1 2pz -0.0219 -0.0042 -0.0132 -0.0157 -0.0286 0.0432 0.1090 -0.0574 -0.1257 0.0566 69 O1 2pz 0.3126 -0.0344 -0.0698 0.1397 0.2670 -0.1360 -0.1906 0.2967 0.4532 -0.1504 70 O1 2pz 0.6438 -0.1149 -0.2993 0.2568 0.3003 0.0079 0.0403 0.1973 0.0137 0.0969 71 O1 3d0 -0.1984 -0.4060 -0.2309 0.3929 0.1738 0.2419 0.0276 -0.1273 -0.3421 -0.3676 72 O1 3d1+ -0.2544 0.0676 0.2847 -0.1567 -0.0366 0.2142 0.4099 -0.2527 -0.6126 0.2091 73 O1 3d2+ -0.0790 -0.3006 -0.1176 0.1809 0.1508 0.3068 -0.0878 -0.3134 0.3446 0.2393 74 O23 1s 0.1062 -0.7874 -0.1605 -0.3029 0.0403 -0.8970 0.6432 -0.4072 0.4021 -0.8972 75 O23 1s 0.3276 -1.2033 -0.3029 -0.6483 0.1546 -1.6409 1.0201 -1.0285 0.7429 -1.3616 76 O23 2px 0.0680 -0.0015 -0.0033 -0.0136 0.0796 0.0243 -0.0606 -0.1934 0.0196 0.1634 77 O23 2px -0.1614 0.0852 -0.0517 0.0209 -0.2172 -0.1794 0.1786 0.5194 -0.0198 -0.5451 78 O23 2px -0.0961 -0.0373 -0.1069 0.1379 -0.1100 0.3914 -0.1963 0.4912 -0.4348 0.1053 79 O23 2py 0.1462 0.0343 -0.0039 -0.1601 0.0301 0.0429 -0.1067 -0.1063 -0.0727 0.2879 80 O23 2py -0.3632 -0.0374 -0.0848 0.3855 -0.0832 -0.3125 0.3143 0.1688 0.3658 -0.9526 81 O23 2py -0.1823 0.2677 -0.2296 0.2440 -0.0642 0.6917 -0.3538 0.3644 -0.1672 0.2411 82 O23 2pz 0.0177 -0.0009 -0.0314 0.0155 0.0375 0.0739 0.2068 0.0650 0.1408 0.0372 83 O23 2pz -0.3058 0.0151 -0.1395 -0.1471 -0.2920 -0.1947 -0.3359 -0.3135 -0.4783 -0.0368 84 O23 2pz -0.7537 0.0489 -0.6698 -0.2927 -0.2745 0.1002 0.0764 -0.2465 0.0478 0.1776 85 O23 3d2- 0.1454 -0.2307 -0.2055 -0.4984 -0.2614 0.5335 -0.1591 0.6011 -0.3638 0.3462 86 O23 3d1- 0.0722 -0.0692 -0.4899 0.1026 -0.6307 -0.3018 -0.6592 -0.4222 -0.6396 -0.0361 87 O23 3d0 0.2426 0.3223 -0.5272 -0.4111 -0.1361 0.5278 0.0310 0.1528 0.2477 -0.6136 88 O23 3d1+ -0.6343 0.0820 -0.2967 -0.5325 0.9529 -0.2428 -0.3975 0.1586 -0.2089 -0.0414 89 O23 3d2+ 0.0524 -0.8975 0.2476 -0.4899 -0.2311 -0.3139 0.0891 0.3839 -0.0726 -0.1876 90 N12 1s 0.0014 0.0004 -0.0023 0.0004 -0.0007 -0.0074 0.0060 -0.0011 0.0023 0.0105 91 N12 2px 0.0352 0.0092 -0.0584 -0.0207 0.0088 -0.0309 0.0255 -0.0137 0.0224 0.0253 92 N12 2px -0.0097 -0.0090 -0.0551 0.2730 -0.0286 -0.0661 0.0349 0.1326 0.0133 0.0151 93 N12 2py -0.0171 -0.0057 -0.1010 -0.0150 -0.0343 -0.0516 0.0453 -0.0422 0.0251 0.0462 94 N12 2py -0.0004 -0.0300 -0.0786 -0.1662 0.0577 -0.1001 0.0600 -0.0598 0.0164 0.0250 95 N12 2pz 0.0030 0.0139 -0.0589 -0.0250 -0.0202 -0.0429 0.0469 -0.0281 0.0229 0.0362 96 N12 2pz -0.0561 -0.0705 0.0090 0.0453 -0.0812 0.0450 -0.0373 -0.1193 0.0334 0.0764 97 N3 1s -0.0011 -0.0004 -0.0015 -0.0007 0.0006 -0.0037 0.0029 0.0019 -0.0009 0.0065 98 N3 2px 0.0000 0.0161 0.0642 -0.0201 -0.0218 0.0352 -0.0281 -0.0494 0.0281 -0.0441 99 N3 2px 0.0042 -0.0213 0.0465 0.0018 0.0424 0.0553 -0.0352 0.0307 0.0046 -0.0257 100 N3 2pz -0.0006 -0.0220 -0.0272 0.0203 0.0157 -0.0247 0.0237 0.0250 -0.0141 0.0267 101 N3 2pz 0.0482 0.0699 -0.0068 -0.0430 0.0831 0.0153 -0.0227 0.1233 -0.0280 0.0431 102 N45 1s 0.0000 0.0016 0.0031 -0.0012 0.0000 -0.0086 -0.0024 -0.0020 -0.0022 0.0055 103 N45 2px 0.0110 0.0200 0.0346 -0.0293 -0.0031 -0.0204 -0.0163 -0.0331 -0.0174 0.0142 104 N45 2px -0.2350 0.0390 0.0498 0.1352 0.0276 -0.0645 0.0337 0.0755 -0.1073 0.0130 105 N45 2py 0.0440 0.0083 0.0613 -0.0031 0.0497 -0.0402 -0.0288 -0.0217 -0.0242 0.0246 106 N45 2py 0.1646 -0.0416 0.1261 -0.0644 -0.0545 -0.1031 0.0595 -0.0614 -0.0054 -0.0207 107 N45 2pz -0.0424 -0.0194 -0.0443 0.0169 -0.0275 0.0463 0.0214 0.0195 0.0215 -0.0163 108 N45 2pz -0.0004 0.0529 -0.0504 -0.0329 -0.1406 -0.0251 0.0491 0.0304 -0.0441 -0.0592 109 N6 1s 0.0009 -0.0013 0.0015 0.0010 -0.0011 -0.0041 -0.0015 0.0014 0.0028 0.0025 110 N6 2px 0.0403 0.0034 -0.0357 -0.0174 0.0457 0.0216 0.0178 -0.0317 -0.0326 -0.0088 111 N6 2px -0.0043 -0.0288 -0.0574 0.0054 -0.0285 0.0605 -0.0298 -0.0211 -0.0559 0.0092 112 N6 2pz 0.0351 0.0133 -0.0217 -0.0182 0.0283 0.0220 0.0117 -0.0184 -0.0236 -0.0045 113 N6 2pz 0.0270 -0.0712 -0.0214 0.0359 0.1543 -0.0223 0.0232 -0.0217 0.0386 -0.0302 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7139 2.8576 3.0689 3.2823 3.5337 4.9664 4.9703 5.0173 5.0261 5.2212 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0125 -0.2721 -0.0038 0.4595 0.4219 -0.0248 -0.0014 0.0127 0.0288 0.0160 2 FE1 1s -0.0450 -1.1265 -0.0165 2.0400 1.9460 -0.1214 -0.0068 0.0640 0.1446 0.0798 3 FE1 1s 0.0152 1.0335 0.0175 -2.2815 -2.4009 0.1633 0.0096 -0.0915 -0.2062 -0.1099 4 FE1 1s 0.0839 -0.2987 -0.0100 3.1570 3.1241 -0.3521 -0.0162 0.1290 0.2942 0.1697 5 FE1 1s -0.1095 -0.1695 0.0217 -1.5294 -0.8442 -0.2057 0.0013 0.0654 0.1506 0.2969 6 FE1 1s 0.0014 -0.0103 0.0015 0.1864 0.0240 -0.0357 -0.0001 0.0039 0.0092 0.0393 7 FE1 2px 0.0677 -0.0001 0.0205 -0.0002 0.0000 0.0000 -0.0014 0.0029 -0.0013 -0.0001 8 FE1 2px 0.5498 -0.0006 0.1700 -0.0015 0.0001 -0.0002 -0.0127 0.0264 -0.0122 -0.0005 9 FE1 2px -0.6392 -0.0007 -0.1352 0.0020 0.0003 0.0002 0.0184 -0.0397 0.0182 0.0011 10 FE1 2px -0.2502 0.0183 -0.7214 -0.0019 -0.0059 -0.0011 0.0054 0.0484 -0.0216 0.0035 11 FE1 2px -0.0564 0.0059 -0.1061 0.0018 0.0054 -0.0005 -0.0124 -0.0046 0.0028 0.0026 12 FE1 2pz 0.0135 0.0495 0.0003 -0.0117 -0.0069 0.0013 0.0001 -0.0006 -0.0014 -0.0007 13 FE1 2pz 0.1091 0.4054 0.0026 -0.0969 -0.0571 0.0116 0.0005 -0.0056 -0.0126 -0.0086 14 FE1 2pz -0.1306 -0.4817 -0.0035 0.2064 0.2242 -0.0290 -0.0016 0.0173 0.0385 0.0257 15 FE1 2pz 0.0062 -0.1316 -0.0037 -2.1607 -1.7742 0.2897 0.0101 -0.0875 -0.2025 -0.2256 16 FE1 2pz 0.0097 0.0643 -0.0048 -0.0088 -0.0064 0.0789 0.0001 -0.0187 -0.0443 -0.1157 17 FE1 3d0 0.0078 -0.0434 -0.0005 -0.0622 -0.0547 0.0182 0.0008 -0.0069 -0.0160 -0.0083 18 FE1 3d0 -0.0128 0.1752 0.0034 0.3403 0.1348 -0.0672 -0.0019 0.0162 0.0389 0.0356 19 FE1 3d0 -0.0042 -0.1994 -0.0062 1.0285 0.6863 -0.0604 -0.0053 0.0441 0.0982 0.0933 20 FE1 3d1+ -0.0797 0.0021 -0.1140 -0.0004 -0.0009 0.0001 -0.0016 -0.0029 0.0011 0.0005 21 FE1 3d1+ 0.4336 -0.0091 0.5262 -0.0006 0.0026 -0.0003 -0.0085 0.0329 -0.0146 -0.0029 22 FE1 3d1+ 0.0617 -0.0051 0.2320 0.0059 0.0048 -0.0007 0.0052 -0.0319 0.0131 -0.0020 23 FE1 3d2+ 0.0745 -0.0004 0.0305 0.0000 -0.0004 0.0000 -0.0006 0.0013 -0.0006 0.0002 24 FE1 3d2+ -0.3405 0.0036 -0.2089 0.0000 0.0006 0.0002 0.0066 -0.0178 0.0084 -0.0003 25 FE1 3d2+ 0.1357 0.0060 -0.2508 0.0043 -0.0029 -0.0007 -0.0036 0.0271 -0.0142 0.0018 26 FE1 4f0 -0.0030 -0.0022 0.0006 0.0325 -0.0714 -0.0172 0.0028 -0.0459 -0.1012 -0.6794 27 FE1 4f1+ 0.0178 -0.0005 0.0367 0.0004 0.0011 -0.0005 -0.0159 0.0716 -0.0339 0.1466 28 FE1 4f2+ -0.0305 0.0007 -0.0524 0.0002 -0.0002 0.0005 0.0136 -0.0666 0.0318 0.0794 29 FE1 4f3+ -0.0032 -0.0083 0.0004 -0.0137 -0.0766 0.0264 0.0030 -0.0429 -0.0990 0.7096 30 FE2 1s -0.0068 -0.3737 -0.0074 -0.4782 0.1947 0.0158 -0.0006 0.0138 0.0295 -0.0187 31 FE2 1s -0.0243 -1.6170 -0.0330 -2.1976 0.9288 0.0788 -0.0031 0.0719 0.1539 -0.0933 32 FE2 1s 0.0041 1.6804 0.0373 2.6605 -1.2289 -0.1087 0.0054 -0.1106 -0.2370 0.1270 33 FE2 1s 0.0629 -1.4520 -0.0414 -3.9447 1.4446 0.1736 -0.0093 0.1800 0.3849 -0.2824 34 FE2 1s 0.0504 0.8243 -0.0117 1.5511 0.1422 0.2561 0.0004 -0.0892 -0.2054 -0.2593 35 FE2 1s 0.0169 -0.0224 -0.0011 -0.1732 -0.0389 0.0397 0.0008 -0.0089 -0.0201 -0.0357 36 FE2 2px 0.0061 -0.0002 0.0132 0.0000 0.0000 -0.0002 0.0001 0.0003 0.0001 -0.0002 37 FE2 2px 0.0498 -0.0021 0.1117 0.0002 0.0005 -0.0011 0.0000 0.0042 -0.0008 -0.0019 38 FE2 2px -0.0836 0.0018 -0.0733 -0.0010 -0.0007 -0.0001 0.0025 0.0062 -0.0028 0.0028 39 FE2 2px -0.0771 0.0078 -0.6585 0.0079 -0.0016 0.0033 0.0168 -0.2650 0.1205 0.0028 40 FE2 2px -0.0889 0.0042 -0.1087 0.0025 0.0027 0.0024 -0.0018 -0.0110 0.0046 -0.0023 41 FE2 2pz -0.0056 -0.0308 -0.0005 -0.0062 0.0043 0.0011 -0.0004 -0.0002 -0.0003 -0.0006 42 FE2 2pz -0.0458 -0.2567 -0.0038 -0.0513 0.0359 0.0109 -0.0028 -0.0021 -0.0050 -0.0055 43 FE2 2pz 0.0563 0.3504 0.0067 0.2134 -0.1485 -0.0278 0.0001 -0.0059 -0.0094 0.0173 44 FE2 2pz 0.0471 -0.5261 -0.0277 -2.7479 0.6699 0.2466 -0.0073 0.1135 0.2273 -0.2275 45 FE2 2pz 0.0408 0.0747 -0.0037 -0.0295 0.0671 0.1103 0.0014 -0.0232 -0.0508 -0.0894 46 FE2 3d0 0.0071 -0.0134 0.0006 0.0852 -0.0226 -0.0078 -0.0001 0.0001 0.0006 0.0152 47 FE2 3d0 -0.0093 0.0555 -0.0016 -0.3972 -0.0201 0.0401 0.0005 -0.0039 -0.0113 -0.0582 48 FE2 3d0 0.0188 -0.5264 -0.0143 -1.1742 0.1490 0.1122 0.0002 0.0411 0.0849 -0.0375 49 FE2 3d1+ -0.0324 -0.0015 0.0950 -0.0008 0.0004 -0.0001 -0.0022 0.0206 -0.0096 0.0000 50 FE2 3d1+ 0.0102 0.0077 -0.4609 0.0038 -0.0021 0.0011 0.0133 -0.1123 0.0519 0.0027 51 FE2 3d1+ -0.1140 0.0076 -0.2219 0.0106 0.0074 0.0007 0.0077 -0.1034 0.0442 0.0009 52 FE2 3d2+ -0.0055 -0.0012 0.0220 -0.0010 -0.0003 0.0000 0.0011 0.0113 -0.0052 -0.0003 53 FE2 3d2+ -0.0229 0.0054 -0.1717 0.0033 0.0019 0.0002 -0.0024 -0.0670 0.0305 0.0020 54 FE2 3d2+ 0.1013 -0.0030 -0.2386 -0.0083 -0.0133 0.0050 -0.0102 -0.0322 0.0149 -0.0012 55 FE2 4f0 0.0017 0.0013 -0.0004 0.0008 0.0952 0.7137 0.0294 -0.2733 -0.6272 -0.0202 56 FE2 4f1+ 0.0061 -0.0004 0.0403 0.0000 0.0004 -0.0033 0.8630 -0.4429 0.2292 0.0048 57 FE2 4f2+ 0.0017 -0.0009 0.0563 -0.0007 0.0008 0.0171 -0.5037 -0.7881 0.3388 0.0054 58 FE2 4f3+ -0.0021 0.0040 0.0006 0.0522 -0.0726 0.6977 -0.0139 0.2981 0.6368 -0.0176 59 H1 1s 0.5387 0.3015 -0.3970 -0.0538 0.1116 -0.0030 -0.0058 0.0035 -0.0064 -0.0037 60 H1 1s -0.1489 0.0468 -0.1139 0.0686 -0.3530 0.0203 -0.0345 0.0068 -0.0860 0.0051 61 H23 1s -0.7001 0.6161 0.4044 -0.1111 0.2378 -0.0067 0.0057 -0.0084 -0.0047 -0.0046 62 H23 1s 0.2120 0.0703 0.1284 0.1349 -0.7186 0.0409 0.0440 -0.1020 -0.1177 0.0292 63 O1 1s 0.2665 -0.2331 1.4395 0.2858 -0.9332 0.0022 0.0030 0.0795 -0.2121 -0.0063 64 O1 1s 0.3809 -0.2035 2.5650 0.5188 -1.8544 0.0036 0.0148 0.1270 -0.4166 -0.0140 65 O1 2px 0.1683 -0.0400 0.0852 0.0538 -0.1717 0.0013 -0.0134 0.0239 -0.0564 -0.0036 66 O1 2px -0.6868 -0.1976 -0.3418 -0.2211 0.9375 -0.0108 0.0385 -0.0655 0.2649 0.0113 67 O1 2px 0.2041 -0.2458 0.3503 -0.0542 0.4033 -0.0265 0.0244 0.0462 0.0566 -0.0128 68 O1 2pz -0.0821 0.0248 -0.0112 0.0565 0.0139 -0.0035 0.0109 0.0162 -0.0366 0.0017 69 O1 2pz 0.2874 -0.1098 0.0439 -0.4875 -0.1139 0.0366 -0.0207 -0.0825 0.1130 -0.0281 70 O1 2pz -0.0489 0.1516 -0.0091 0.7867 0.2048 -0.0135 0.0067 -0.0256 -0.0367 -0.0067 71 O1 3d0 0.4154 0.1572 -0.0359 -0.0590 0.1657 -0.0023 0.0024 0.0181 0.0039 -0.0002 72 O1 3d1+ -0.3975 0.0898 -0.0378 0.2387 0.0490 -0.0156 0.0018 0.0350 -0.0404 0.0133 73 O1 3d2+ -0.3565 -0.3707 0.5224 0.0913 -0.2297 0.0023 -0.0001 0.0133 -0.0357 0.0002 74 O23 1s -0.4898 -0.3950 -1.4301 0.5905 -1.8924 0.0124 0.0122 -0.2814 -0.2273 -0.0028 75 O23 1s -0.7173 -0.2779 -2.5362 1.0703 -3.7532 0.0228 0.0163 -0.5386 -0.4793 -0.0126 76 O23 2px 0.1100 0.0384 -0.0847 -0.0540 0.1711 -0.0022 0.0063 0.0390 0.0279 0.0013 77 O23 2px -0.3962 0.2085 0.2779 0.2220 -0.9342 0.0132 -0.0033 -0.1405 -0.1706 -0.0022 78 O23 2px 0.4053 0.2169 0.2418 0.0459 -0.4249 0.0237 0.0235 0.0271 -0.0902 0.0161 79 O23 2py 0.2264 0.0620 0.1425 -0.0957 0.2980 -0.0031 -0.0235 0.0650 0.0486 -0.0030 80 O23 2py -0.8782 0.3794 -0.5182 0.3919 -1.6239 0.0219 0.0705 -0.3038 -0.2667 0.0088 81 O23 2py 0.0821 0.3972 0.2905 0.0911 -0.7001 0.0405 0.0252 -0.0655 -0.1025 0.0276 82 O23 2pz 0.0984 0.0496 0.0118 0.1152 0.0289 -0.0051 -0.0088 -0.0498 -0.0370 0.0085 83 O23 2pz -0.3213 -0.2170 -0.0495 -0.9853 -0.2323 0.0675 0.0163 0.1700 0.0749 -0.0667 84 O23 2pz 0.0572 0.3229 0.0027 1.5938 0.4290 -0.0320 -0.0092 -0.0298 -0.0845 -0.0059 85 O23 3d2- 0.4213 -0.6521 -0.2178 0.1625 -0.4060 0.0047 -0.0027 -0.0309 -0.0377 0.0009 86 O23 3d1- -0.4195 -0.1554 -0.0414 -0.4208 -0.0868 0.0258 -0.0042 0.0583 0.0160 -0.0237 87 O23 3d0 -0.5579 0.3318 0.0350 -0.1191 0.3353 -0.0039 -0.0037 -0.0041 0.0261 -0.0013 88 O23 3d1+ -0.1766 -0.0904 -0.0139 -0.2403 -0.0482 0.0147 0.0079 0.0260 0.0128 -0.0151 89 O23 3d2+ -0.1603 0.3645 0.6801 -0.0960 0.2362 -0.0030 -0.0103 0.0411 0.0110 -0.0029 90 N12 1s 0.0046 -0.0014 0.0067 -0.0060 -0.0083 0.0318 0.0085 -0.0277 -0.0434 -0.0367 91 N12 2px 0.0295 0.0032 0.0065 -0.0064 0.0029 0.0037 0.0009 -0.0048 -0.0040 -0.0033 92 N12 2px 0.0222 -0.0745 0.2077 0.1241 0.0981 -0.0026 -0.0044 0.0170 0.0132 0.0004 93 N12 2py 0.0434 0.0054 0.0284 -0.0114 0.0049 0.0064 0.0008 -0.0023 -0.0096 -0.0075 94 N12 2py 0.0453 -0.1202 -0.0879 0.2206 0.1678 -0.0052 -0.0008 0.0227 0.0238 0.0082 95 N12 2pz 0.0357 -0.0121 0.0220 0.0057 0.0185 0.0039 0.0014 -0.0012 -0.0054 -0.0027 96 N12 2pz 0.0020 0.0874 -0.0754 0.1192 0.1645 -0.0136 -0.0015 0.0042 -0.0105 -0.0115 97 N3 1s -0.0023 -0.0004 -0.0061 -0.0029 -0.0041 0.0156 -0.0055 -0.0015 -0.0278 -0.0269 98 N3 2px 0.0448 -0.0038 0.0300 0.0048 -0.0050 -0.0027 0.0001 0.0023 0.0035 0.0030 99 N3 2px 0.0471 0.0702 0.0329 -0.1251 -0.0968 0.0024 -0.0001 0.0054 -0.0231 -0.0043 100 N3 2pz -0.0237 -0.0054 -0.0219 0.0009 0.0064 0.0029 -0.0013 -0.0020 -0.0037 -0.0035 101 N3 2pz 0.0155 0.0424 0.0758 0.0634 0.0878 -0.0074 0.0016 -0.0098 0.0001 -0.0043 102 N45 1s 0.0010 -0.0047 0.0060 0.0116 -0.0033 -0.0254 0.0007 0.0164 -0.0419 0.0773 103 N45 2px 0.0009 0.0005 0.0031 0.0075 0.0049 -0.0035 0.0025 0.0077 -0.0048 0.0059 104 N45 2px -0.0509 -0.1213 0.1940 -0.1313 0.0349 0.0010 -0.0008 0.0210 0.0003 -0.0036 105 N45 2py 0.0004 -0.0002 0.0240 0.0129 0.0094 -0.0067 -0.0025 0.0053 -0.0053 0.0103 106 N45 2py 0.0397 -0.2064 -0.0803 -0.2332 0.0465 0.0107 0.0039 -0.0151 0.0271 -0.0058 107 N45 2pz 0.0001 0.0224 -0.0182 0.0073 -0.0123 0.0028 -0.0023 -0.0085 -0.0030 -0.0070 108 N45 2pz 0.0084 -0.0300 0.0690 0.1870 -0.0993 0.0123 0.0038 0.0278 -0.0272 0.0118 109 N6 1s 0.0003 -0.0015 -0.0064 0.0067 -0.0023 -0.0195 -0.0008 -0.0203 -0.0013 0.0377 110 N6 2px -0.0043 -0.0002 0.0221 -0.0069 -0.0046 0.0041 -0.0014 0.0093 -0.0030 -0.0059 111 N6 2px 0.0091 0.1146 0.0325 0.1283 -0.0324 -0.0048 0.0013 -0.0130 -0.0047 0.0027 112 N6 2pz -0.0032 0.0105 0.0195 0.0029 -0.0061 0.0017 0.0023 0.0038 -0.0052 -0.0034 113 N6 2pz -0.0196 -0.0124 -0.0740 0.0985 -0.0479 0.0057 -0.0028 -0.0339 0.0072 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2262 5.2772 5.2813 5.4512 5.5437 5.5759 5.6725 40.1203 40.1442 40.4581 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0034 0.0410 -0.0077 0.0073 -0.0167 0.0000 -0.0008 -0.0001 -0.0006 0.0001 2 FE1 1s -0.0167 0.2109 -0.0395 0.0303 -0.0955 0.0005 -0.0048 -0.0002 -0.0015 -0.0004 3 FE1 1s 0.0225 -0.3172 0.0599 -0.0188 0.1749 -0.0023 0.0096 0.0014 0.0095 0.0009 4 FE1 1s -0.0331 0.5150 -0.1012 0.0159 -0.6144 0.0140 -0.0394 -0.0192 -0.1302 -0.0012 5 FE1 1s -0.0431 -0.2453 0.0600 -0.5025 1.2379 -0.0273 0.0934 -0.0831 -0.5640 -0.0103 6 FE1 1s -0.0066 -0.0206 0.0049 -0.0159 0.0343 -0.0006 0.0029 -0.0111 -0.0753 -0.0008 7 FE1 2px -0.0001 0.0003 0.0012 0.0000 0.0001 -0.0011 -0.0031 0.0507 -0.0078 1.2423 8 FE1 2px -0.0010 0.0025 0.0118 -0.0001 0.0014 -0.0104 -0.0305 0.0303 -0.0047 0.7948 9 FE1 2px 0.0074 -0.0007 -0.0045 0.0004 -0.0018 0.0231 0.0437 -0.0097 0.0015 -0.4202 10 FE1 2px 0.0123 -0.0503 -0.2654 -0.0142 -0.0012 -0.3057 -0.0328 -0.1192 0.0176 0.2403 11 FE1 2px -0.0003 -0.0031 -0.0094 -0.0087 -0.0157 -0.1558 0.1610 -0.0349 0.0052 0.0621 12 FE1 2pz 0.0001 0.0006 0.0000 0.0032 0.0108 -0.0003 0.0007 0.0121 0.0862 0.0210 13 FE1 2pz 0.0009 0.0086 -0.0006 0.0299 0.1026 -0.0029 0.0071 0.0073 0.0525 0.0135 14 FE1 2pz -0.0030 0.0107 -0.0043 -0.0552 -0.1924 0.0053 -0.0130 -0.0037 -0.0268 -0.0073 15 FE1 2pz 0.0369 -0.3044 0.0662 0.0308 0.9171 -0.0167 0.0588 0.0327 0.2219 0.0060 16 FE1 2pz 0.0189 0.0538 -0.0148 0.0855 -0.2829 0.0065 -0.0212 0.0303 0.2051 0.0027 17 FE1 3d0 0.0014 -0.0034 0.0008 -0.0042 0.0214 -0.0002 0.0015 0.0001 0.0004 0.0001 18 FE1 3d0 -0.0058 0.0037 -0.0015 0.0408 -0.0909 -0.0002 -0.0059 -0.0034 -0.0229 -0.0003 19 FE1 3d0 -0.0155 0.1356 -0.0309 0.1104 -0.4354 0.0085 -0.0339 -0.0046 -0.0314 -0.0019 20 FE1 3d1+ 0.0034 -0.0040 -0.0232 -0.0004 0.0007 -0.0044 -0.0095 -0.0033 0.0005 -0.0011 21 FE1 3d1+ -0.0157 0.0225 0.1268 0.0018 -0.0064 0.0226 0.0860 0.0244 -0.0036 0.0125 22 FE1 3d1+ -0.0119 0.0230 0.0956 0.0125 0.0360 0.2997 -0.4353 0.0544 -0.0080 -0.0921 23 FE1 3d2+ 0.0010 0.0022 0.0134 0.0002 -0.0004 0.0057 0.0061 0.0004 -0.0001 0.0010 24 FE1 3d2+ 0.0007 -0.0136 -0.0766 -0.0008 0.0038 -0.0283 -0.0580 -0.0067 0.0010 -0.0088 25 FE1 3d2+ -0.0146 -0.0049 -0.0246 -0.0012 -0.0189 0.0949 0.3401 -0.0202 0.0030 0.0592 26 FE1 4f0 0.1131 0.6838 -0.1280 -0.1554 0.0215 0.0015 0.0096 0.0003 0.0018 0.0000 27 FE1 4f1+ 0.8587 -0.0857 -0.4754 -0.0005 0.0069 -0.0276 0.0036 -0.0017 0.0003 -0.0002 28 FE1 4f2+ 0.4832 0.1590 0.8524 -0.0014 -0.0079 0.0194 -0.0298 0.0013 -0.0002 0.0002 29 FE1 4f3+ -0.1218 0.6637 -0.1214 -0.0777 -0.0569 0.0029 -0.0024 0.0000 0.0002 0.0000 30 FE2 1s 0.0031 0.0332 -0.0060 -0.0104 0.0165 -0.0005 0.0012 -0.0004 -0.0030 0.0000 31 FE2 1s 0.0153 0.1700 -0.0310 -0.0652 0.0866 -0.0022 0.0065 0.0040 0.0267 0.0000 32 FE2 1s -0.0207 -0.2492 0.0454 0.1372 -0.1313 0.0011 -0.0096 -0.0078 -0.0523 -0.0001 33 FE2 1s 0.0465 0.3414 -0.0604 -0.4778 0.4199 0.0025 0.0288 0.0140 0.0948 0.0021 34 FE2 1s 0.0384 0.1818 -0.0482 0.5694 -1.2079 0.0244 -0.0909 0.0959 0.6500 0.0086 35 FE2 1s 0.0057 0.0045 -0.0018 0.0101 -0.0374 0.0017 -0.0031 0.0080 0.0544 0.0012 36 FE2 2px -0.0012 0.0005 0.0027 -0.0001 0.0001 -0.0022 -0.0021 1.2291 -0.1818 -0.0523 37 FE2 2px -0.0115 0.0050 0.0257 -0.0006 0.0006 -0.0218 -0.0201 0.7872 -0.1165 -0.0357 38 FE2 2px 0.0164 -0.0072 -0.0374 0.0007 -0.0015 0.0282 0.0364 -0.4160 0.0615 0.0252 39 FE2 2px 0.0202 0.0022 -0.0063 0.0070 0.0205 0.0935 -0.2824 0.2292 -0.0339 -0.1385 40 FE2 2px -0.0076 -0.0006 -0.0119 0.0085 0.0083 0.2148 -0.0745 0.0588 -0.0087 -0.0402 41 FE2 2pz 0.0001 0.0001 0.0000 -0.0102 0.0035 0.0004 0.0002 0.1817 1.2278 -0.0012 42 FE2 2pz 0.0008 0.0005 0.0001 -0.0979 0.0340 0.0039 0.0016 0.1168 0.7892 -0.0008 43 FE2 2pz -0.0025 -0.0220 0.0037 0.1872 -0.0674 -0.0073 -0.0033 -0.0630 -0.4255 0.0005 44 FE2 2pz 0.0360 0.1824 -0.0295 -0.7630 0.5391 0.0246 0.0335 0.0561 0.3791 0.0030 45 FE2 2pz 0.0135 0.0490 -0.0124 0.1499 -0.2563 0.0026 -0.0195 0.0265 0.1797 0.0032 46 FE2 3d0 -0.0025 -0.0142 0.0025 0.0170 -0.0154 -0.0006 -0.0011 -0.0006 -0.0041 0.0000 47 FE2 3d0 0.0095 0.0313 -0.0051 -0.0582 0.0855 0.0020 0.0057 0.0026 0.0180 0.0004 48 FE2 3d0 0.0061 0.0927 -0.0128 -0.2514 0.3609 -0.0102 0.0253 0.0175 0.1172 0.0001 49 FE2 3d1+ 0.0001 0.0013 0.0070 0.0005 -0.0005 0.0069 0.0072 0.0013 -0.0002 0.0032 50 FE2 3d1+ 0.0148 -0.0104 -0.0557 -0.0039 0.0031 -0.0705 -0.0526 -0.0138 0.0020 -0.0233 51 FE2 3d1+ 0.0034 0.0045 0.0039 0.0180 0.0151 0.5294 -0.0912 0.0875 -0.0128 -0.0623 52 FE2 3d2+ -0.0012 0.0006 0.0038 0.0005 -0.0004 0.0033 0.0070 0.0010 -0.0002 0.0003 53 FE2 3d2+ 0.0100 -0.0057 -0.0319 -0.0038 0.0028 -0.0418 -0.0466 -0.0089 0.0013 -0.0059 54 FE2 3d2+ 0.0021 0.0036 0.0216 0.0201 -0.0109 0.2666 0.2174 0.0566 -0.0085 -0.0243 55 FE2 4f0 0.0031 -0.0962 0.0200 0.0306 0.0549 -0.0091 0.0016 0.0002 0.0010 0.0000 56 FE2 4f1+ 0.0225 -0.0118 -0.0674 -0.0037 0.0027 0.0138 -0.0102 -0.0004 0.0001 -0.0017 57 FE2 4f2+ 0.0245 -0.0146 -0.0766 -0.0056 0.0027 0.0234 -0.0004 -0.0004 0.0000 -0.0013 58 FE2 4f3+ 0.0028 0.0897 -0.0175 -0.0555 -0.0024 0.0017 0.0001 0.0001 0.0006 0.0000 59 H1 1s -0.0056 -0.0046 0.0086 0.0058 0.0005 0.0265 0.0401 0.0154 0.0012 0.0139 60 H1 1s -0.0389 -0.0665 0.0668 0.1475 0.0669 0.0055 0.0217 0.0311 -0.0160 0.0306 61 H23 1s 0.0071 -0.0129 -0.0054 0.0068 0.0077 -0.0260 -0.0391 -0.0139 0.0090 -0.0141 62 H23 1s 0.0329 -0.1615 -0.0208 0.2951 0.1406 -0.0267 -0.0062 -0.0361 -0.0174 -0.0300 63 O1 1s -0.0117 -0.1510 0.2142 0.0801 0.0338 -0.0461 -0.0660 0.0010 -0.0007 0.0013 64 O1 1s -0.0137 -0.3139 0.3966 0.1885 0.0900 -0.1454 -0.2094 -0.0453 -0.0200 -0.0382 65 O1 2px -0.0166 -0.0369 0.0607 0.0355 0.0135 0.0118 0.0199 0.0184 0.0025 0.0164 66 O1 2px 0.0532 0.2027 -0.2430 -0.2039 -0.0832 -0.0598 -0.1060 -0.0563 0.0143 -0.0537 67 O1 2px 0.0231 0.0729 0.0059 -0.1535 -0.0591 -0.1264 -0.2064 -0.0429 0.0268 -0.0430 68 O1 2pz -0.0116 0.0148 -0.0265 -0.0014 -0.0018 -0.0108 0.0068 0.0015 0.0042 -0.0010 69 O1 2pz 0.0296 -0.0367 0.1054 -0.0296 0.0736 0.0609 -0.0330 0.0269 0.0014 -0.0275 70 O1 2pz -0.0043 0.0592 -0.0122 0.2017 -0.4261 0.0652 -0.0693 0.0920 0.0205 -0.0942 71 O1 3d0 0.0022 0.0126 0.0139 -0.0173 -0.0097 0.0103 0.0130 0.0033 0.0043 0.0024 72 O1 3d1+ -0.0052 0.0104 -0.0413 0.0098 -0.0206 -0.0008 -0.0016 0.0024 0.0001 -0.0031 73 O1 3d2+ -0.0027 -0.0247 0.0360 0.0152 0.0052 0.0053 0.0087 0.0048 0.0007 0.0044 74 O23 1s 0.0167 -0.4021 -0.1109 0.1624 0.0606 0.0344 0.0682 -0.0013 -0.0010 -0.0013 75 O23 1s 0.0252 -0.8095 -0.1864 0.3879 0.1498 0.1177 0.2177 0.0336 -0.0584 0.0396 76 O23 2px 0.0052 0.0513 0.0185 -0.0350 -0.0150 -0.0038 -0.0108 0.0084 -0.0065 0.0086 77 O23 2px -0.0047 -0.2502 -0.0205 0.2000 0.0918 -0.0106 0.0087 -0.0366 -0.0005 -0.0332 78 O23 2px 0.0067 -0.0565 0.0895 0.1558 0.0682 0.0758 0.1334 -0.0587 -0.0118 -0.0506 79 O23 2py -0.0233 0.0885 0.0289 -0.0584 -0.0282 0.0209 0.0260 0.0138 -0.0112 0.0144 80 O23 2py 0.0689 -0.4483 -0.1113 0.3395 0.1655 -0.0931 -0.1074 -0.0470 -0.0033 -0.0425 81 O23 2py 0.0131 -0.1224 0.0046 0.2505 0.1413 -0.2110 -0.2944 -0.0261 -0.0315 -0.0191 82 O23 2pz 0.0093 0.0428 0.0161 -0.0014 -0.0025 0.0103 -0.0067 0.0005 0.0087 0.0012 83 O23 2pz -0.0116 -0.1277 -0.0741 -0.0677 0.1396 -0.0587 0.0452 -0.0246 0.0143 0.0277 84 O23 2pz 0.0032 0.1167 -0.0341 0.3804 -0.8620 -0.0421 -0.0254 -0.0773 0.0798 0.0960 85 O23 3d2- -0.0033 -0.0550 -0.0042 0.0256 0.0112 -0.0049 -0.0044 -0.0059 0.0033 -0.0060 86 O23 3d1- 0.0058 -0.0367 -0.0296 -0.0155 0.0366 0.0034 -0.0015 -0.0015 -0.0006 0.0010 87 O23 3d0 -0.0020 0.0168 -0.0196 -0.0357 -0.0166 -0.0075 -0.0148 -0.0012 0.0097 -0.0027 88 O23 3d1+ -0.0057 -0.0200 -0.0115 -0.0099 0.0207 -0.0070 0.0065 0.0071 -0.0015 -0.0079 89 O23 3d2+ -0.0111 0.0369 0.0306 -0.0144 -0.0066 0.0063 0.0080 -0.0019 -0.0011 -0.0014 90 N12 1s 0.0155 -0.1000 0.0293 -0.3771 -1.1888 -0.1385 0.7678 -0.0027 -0.0010 -0.0036 91 N12 2px 0.0025 -0.0048 0.0089 -0.0234 -0.0589 0.0005 0.0238 0.0022 0.0005 0.0028 92 N12 2px 0.0009 0.0231 0.0172 0.0373 0.0273 -0.0850 0.0410 -0.0107 0.0125 -0.0246 93 N12 2py -0.0013 -0.0100 0.0084 -0.0411 -0.1036 -0.0166 0.0651 -0.0005 0.0015 0.0058 94 N12 2py -0.0030 0.0331 -0.0260 0.0700 0.0575 0.0579 0.0038 0.0067 0.0179 0.0172 95 N12 2pz 0.0027 0.0012 0.0054 -0.0301 -0.0812 -0.0147 0.0457 0.0007 0.0015 0.0045 96 N12 2pz -0.0024 0.0066 -0.0304 0.0079 0.0293 -0.0252 0.0402 -0.0114 -0.0022 0.0168 97 N3 1s -0.0019 -0.0457 -0.0256 -0.1688 -0.5035 0.1903 -0.8870 0.0024 -0.0011 0.0031 98 N3 2px -0.0020 0.0046 0.0090 0.0128 0.0248 -0.0101 0.0363 0.0003 -0.0009 0.0062 99 N3 2px 0.0014 -0.0213 -0.0040 -0.0403 -0.0332 0.0112 0.0178 -0.0043 -0.0102 0.0022 100 N3 2pz -0.0017 -0.0031 -0.0078 -0.0208 -0.0568 0.0264 -0.0911 -0.0004 0.0008 -0.0044 101 N3 2pz 0.0029 0.0131 0.0303 0.0037 0.0180 0.0240 -0.0354 0.0106 -0.0035 -0.0164 102 N45 1s -0.0016 -0.1777 0.0200 -1.0741 0.3881 0.8928 0.1972 -0.0007 0.0190 -0.0022 103 N45 2px -0.0005 -0.0125 0.0009 -0.0579 0.0155 0.0292 0.0102 0.0020 -0.0061 0.0019 104 N45 2px -0.0044 0.0281 0.0069 0.0564 0.0199 0.0667 -0.0570 -0.0268 -0.0047 -0.0105 105 N45 2py -0.0012 -0.0208 0.0058 -0.1003 0.0282 0.0806 0.0121 0.0040 -0.0107 -0.0012 106 N45 2py 0.0036 0.0450 -0.0006 0.1029 0.0197 -0.0415 0.0549 0.0149 -0.0173 0.0024 107 N45 2pz -0.0001 0.0117 -0.0034 0.0746 -0.0244 -0.0566 -0.0057 -0.0035 0.0068 -0.0001 108 N45 2pz -0.0020 0.0026 -0.0019 -0.0229 0.0105 -0.0478 0.0064 -0.0130 0.0198 0.0120 109 N6 1s -0.0195 -0.0877 0.0341 -0.5935 0.1916 -0.8247 -0.1708 0.0048 0.0087 0.0022 110 N6 2px 0.0018 0.0126 -0.0016 0.0623 -0.0155 0.0755 0.0136 0.0070 0.0048 -0.0001 111 N6 2px -0.0011 -0.0228 0.0160 -0.0519 -0.0157 0.0186 0.0144 0.0032 0.0082 -0.0026 112 N6 2pz 0.0019 0.0064 -0.0003 0.0413 -0.0114 0.0522 0.0043 0.0049 0.0024 0.0002 113 N6 2pz -0.0014 0.0026 0.0020 -0.0110 0.0072 0.0436 -0.0057 0.0170 0.0065 -0.0123 Orbital 111 112 113 Energy 40.5065 56.1756 56.5494 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3121 -1.6694 2 FE1 1s -0.0268 0.2874 -1.6319 3 FE1 1s 0.0513 -0.1472 0.9752 4 FE1 1s -0.0781 0.0190 -0.8228 5 FE1 1s -0.5643 0.1746 0.4970 6 FE1 1s -0.0436 -0.0080 -0.0192 7 FE1 2px -0.0210 0.0000 0.0000 8 FE1 2px -0.0134 0.0000 0.0000 9 FE1 2px 0.0071 0.0000 0.0000 10 FE1 2px -0.0041 0.0000 0.0000 11 FE1 2px -0.0010 0.0000 -0.0001 12 FE1 2pz 1.2410 -0.0037 0.0112 13 FE1 2pz 0.7972 -0.0058 0.0202 14 FE1 2pz -0.4291 0.0079 -0.0454 15 FE1 2pz 0.3518 0.1183 0.3996 16 FE1 2pz 0.1496 -0.0286 -0.0440 17 FE1 3d0 0.0040 0.0040 0.0088 18 FE1 3d0 -0.0148 -0.0353 -0.0425 19 FE1 3d0 -0.1172 -0.0552 -0.2256 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0016 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0002 0.0000 0.0000 25 FE1 3d2+ -0.0010 0.0000 0.0000 26 FE1 4f0 0.0010 0.0036 -0.0002 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0028 30 FE2 1s 0.0010 1.6680 0.3215 31 FE2 1s -0.0018 1.6251 0.3309 32 FE2 1s -0.0031 -0.9623 -0.2207 33 FE2 1s 0.1215 0.7694 0.2860 34 FE2 1s 0.4646 -0.4014 -0.3424 35 FE2 1s 0.0679 0.0147 0.0145 36 FE2 2px 0.0016 0.0000 0.0000 37 FE2 2px 0.0010 0.0000 0.0000 38 FE2 2px -0.0007 0.0000 0.0000 39 FE2 2px 0.0024 0.0000 0.0000 40 FE2 2px 0.0007 0.0000 0.0000 41 FE2 2pz -0.0886 0.0119 0.0006 42 FE2 2pz -0.0599 0.0211 0.0019 43 FE2 2pz 0.0336 -0.0454 -0.0090 44 FE2 2pz 0.1724 0.3257 0.2562 45 FE2 2pz 0.1795 -0.0319 -0.0431 46 FE2 3d0 0.0002 -0.0067 -0.0070 47 FE2 3d0 0.0205 0.0270 0.0488 48 FE2 3d0 0.0192 0.1897 0.1344 49 FE2 3d1+ -0.0001 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0011 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0004 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0014 0.0032 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0029 0.0001 59 H1 1s -0.0042 -0.0017 0.0012 60 H1 1s 0.0119 -0.0613 0.0415 61 H23 1s -0.0077 -0.0034 0.0024 62 H23 1s 0.0253 -0.1227 0.0830 63 O1 1s 0.0000 -0.0340 0.0230 64 O1 1s 0.0298 -0.1014 0.0695 65 O1 2px -0.0065 -0.0087 0.0058 66 O1 2px -0.0047 0.0899 -0.0616 67 O1 2px -0.0221 0.0930 -0.0631 68 O1 2pz 0.0037 -0.0036 -0.0051 69 O1 2pz 0.0047 0.0448 0.0652 70 O1 2pz 0.0265 -0.1012 -0.1478 71 O1 3d0 -0.0055 0.0019 -0.0015 72 O1 3d1+ 0.0007 -0.0097 -0.0141 73 O1 3d2+ -0.0019 -0.0056 0.0037 74 O23 1s 0.0000 -0.0681 0.0460 75 O23 1s 0.0577 -0.2027 0.1390 76 O23 2px 0.0061 0.0087 -0.0058 77 O23 2px 0.0061 -0.0900 0.0615 78 O23 2px 0.0236 -0.0930 0.0633 79 O23 2py 0.0105 0.0150 -0.0101 80 O23 2py 0.0104 -0.1558 0.1066 81 O23 2py 0.0398 -0.1611 0.1094 82 O23 2pz 0.0074 -0.0071 -0.0101 83 O23 2pz 0.0080 0.0896 0.1305 84 O23 2pz 0.0481 -0.2026 -0.2958 85 O23 3d2- -0.0030 -0.0096 0.0065 86 O23 3d1- -0.0012 0.0169 0.0244 87 O23 3d0 -0.0109 0.0038 -0.0030 88 O23 3d1+ -0.0005 0.0097 0.0141 89 O23 3d2+ 0.0018 0.0056 -0.0037 90 N12 1s -0.0186 -0.0044 -0.0027 91 N12 2px 0.0057 0.0011 -0.0005 92 N12 2px 0.0069 0.0035 -0.0401 93 N12 2py 0.0098 0.0020 -0.0009 94 N12 2py 0.0109 0.0059 -0.0695 95 N12 2pz 0.0059 0.0021 -0.0026 96 N12 2pz 0.0183 -0.0082 -0.0298 97 N3 1s -0.0094 -0.0022 -0.0013 98 N3 2px -0.0058 -0.0011 0.0005 99 N3 2px -0.0065 -0.0035 0.0401 100 N3 2pz 0.0031 0.0011 -0.0013 101 N3 2pz 0.0096 -0.0041 -0.0150 102 N45 1s -0.0010 0.0009 0.0052 103 N45 2px -0.0001 0.0009 -0.0009 104 N45 2px -0.0088 0.0388 0.0117 105 N45 2py 0.0000 0.0015 -0.0015 106 N45 2py -0.0155 0.0673 0.0203 107 N45 2pz 0.0007 -0.0032 0.0010 108 N45 2pz -0.0062 -0.0246 -0.0183 109 N6 1s -0.0006 0.0005 0.0026 110 N6 2px 0.0000 -0.0009 0.0009 111 N6 2px 0.0090 -0.0388 -0.0117 112 N6 2pz 0.0004 -0.0016 0.0005 113 N6 2pz -0.0028 -0.0123 -0.0092 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2450 -2.9724 -1.5327 -0.9095 -0.8341 -0.7832 -0.7715 -0.7358 -0.7154 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0029 1 FE1 2py -0.0001 0.1108 -0.0045 0.0057 -0.0016 -0.0096 -0.0008 0.0056 -0.0004 0.0003 2 FE1 2py -0.0006 0.7330 -0.0312 0.0404 -0.0115 -0.0682 -0.0058 0.0398 -0.0026 0.0020 3 FE1 2py 0.0000 0.3969 -0.0110 0.0174 -0.0106 -0.0329 -0.0098 0.0481 -0.0034 -0.0031 4 FE1 2py -0.0040 0.0064 0.0161 -0.0070 0.0460 0.0816 -0.0434 -0.0060 0.0040 -0.0003 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0111 -0.0345 0.0672 0.1081 -0.2356 0.0153 0.0213 6 FE1 3d2- -0.0002 0.0005 -0.0085 0.0140 0.0064 -0.0215 0.0530 -0.0202 -0.0025 -0.8388 7 FE1 3d2- -0.0001 0.0007 -0.0062 0.0029 0.0047 -0.0059 0.0472 -0.0313 -0.0009 -0.2570 8 FE1 3d2- 0.0035 -0.0006 -0.0056 0.0304 0.0711 -0.0097 -0.0242 -0.0805 0.0093 0.0226 9 FE1 3d1- 0.0000 0.0002 -0.0128 0.0405 -0.0049 -0.0278 0.0244 -0.0489 0.0035 0.1348 10 FE1 3d1- 0.0011 0.0011 -0.0105 0.0185 -0.0049 -0.0116 0.0254 -0.0663 0.0047 0.0503 11 FE1 3d1- -0.0008 0.0000 0.0041 -0.0095 -0.0486 0.0163 0.1344 -0.2070 0.0094 0.0312 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 -0.0003 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0003 0.0009 -0.0016 -0.0011 0.0003 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0047 0.0068 -0.0093 0.0081 -0.0021 0.0006 0.0003 0.0000 16 FE2 2py -0.7495 -0.0010 -0.0335 0.0488 -0.0672 0.0587 -0.0153 0.0045 0.0019 -0.0002 17 FE2 2py -0.3819 -0.0006 -0.0083 0.0116 -0.0469 0.0191 0.0038 0.0096 0.0002 -0.0039 18 FE2 2py 0.0035 0.0001 0.0320 -0.0664 0.0519 -0.1068 0.0787 -0.0593 -0.0119 0.0170 19 FE2 2py 0.0004 0.0000 -0.0012 0.0115 0.2585 -0.0558 -0.1138 0.0044 0.0042 0.0099 20 FE2 3d2- -0.0013 0.0002 -0.0141 0.0403 0.0670 0.0815 0.0030 0.0332 -0.0063 -0.1801 21 FE2 3d2- 0.0001 -0.0001 -0.0108 0.0227 0.0629 0.0454 -0.0041 0.0244 -0.0034 -0.0408 22 FE2 3d2- -0.0044 -0.0008 -0.0014 0.0195 0.0775 0.0380 0.0316 -0.0890 -0.0003 0.0245 23 FE2 3d1- 0.0028 0.0001 0.0216 -0.0934 -0.0701 -0.0440 0.0647 0.0093 -0.0066 0.1502 24 FE2 3d1- 0.0016 0.0005 0.0165 -0.0532 -0.0797 -0.0164 0.0524 0.0071 -0.0044 0.0351 25 FE2 3d1- 0.0002 -0.0004 0.0068 -0.0462 -0.1801 0.0081 0.1489 -0.0580 -0.0151 -0.0033 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0002 0.0003 0.0002 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0009 0.0021 0.0015 0.0011 -0.0002 0.0004 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0006 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0006 0.0001 -0.1618 -0.3181 0.0235 0.0023 -0.0690 -0.0390 0.0074 -0.0152 30 H23 1s -0.0034 0.0008 -0.0174 -0.1351 -0.1336 -0.0146 -0.0424 0.1179 -0.0120 -0.0393 31 O1 2py -0.0005 0.0006 0.0039 -0.0704 0.1435 0.1422 0.4005 0.2313 0.3042 0.0470 32 O1 2py -0.0009 0.0011 0.0010 -0.0532 0.1062 0.1179 0.3285 0.2049 0.2571 0.0459 33 O1 2py -0.0006 -0.0003 0.0007 -0.0158 -0.1107 0.0107 0.0626 0.1776 0.0643 -0.0163 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0001 0.0004 0.0020 0.0015 0.0035 0.0013 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0012 -0.0004 -0.0016 -0.0019 -0.0016 -0.0012 36 O23 1s -0.0040 0.0055 0.6239 -0.0935 -0.0247 0.0122 -0.0538 0.0073 0.0058 -0.0458 37 O23 1s 0.0091 -0.0068 -0.7401 0.1474 -0.0605 -0.0269 0.1315 0.1251 -0.0289 0.0797 38 O23 2px 0.0030 -0.0030 0.0214 0.3989 -0.1301 -0.1213 -0.1961 -0.0776 0.6510 -0.0173 39 O23 2px 0.0009 -0.0026 0.0035 0.3277 -0.1234 -0.1044 -0.1562 -0.0515 0.5427 -0.0134 40 O23 2px 0.0000 -0.0002 0.0105 0.0649 -0.0170 -0.0142 -0.0363 -0.0441 0.1474 0.0098 41 O23 2py 0.0039 -0.0040 0.0460 0.5585 0.0391 0.0575 0.2888 0.1149 -0.3938 0.0648 42 O23 2py 0.0003 -0.0021 0.0117 0.4668 -0.0253 0.0427 0.2411 0.1415 -0.3371 0.0701 43 O23 2py -0.0045 -0.0010 0.0215 0.0851 -0.2242 -0.0099 0.0310 0.2367 -0.1095 -0.0141 44 O23 2pz -0.0046 -0.0048 0.0066 -0.0527 -0.0221 -0.7312 0.3115 -0.0789 -0.0116 0.0291 45 O23 2pz -0.0061 -0.0047 0.0081 -0.0332 0.0220 -0.6133 0.2155 -0.0279 -0.0078 0.0339 46 O23 2pz -0.0076 0.0012 0.0028 -0.0182 -0.1963 -0.0179 0.2633 -0.1984 0.0007 0.0224 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0162 0.0005 0.0007 -0.0018 -0.0006 -0.0043 -0.0005 48 O23 3d1- -0.0015 -0.0017 0.0013 -0.0036 0.0044 -0.0018 -0.0049 0.0026 0.0022 -0.0014 49 O23 3d0 0.0007 -0.0008 0.0073 0.0166 -0.0021 0.0054 0.0027 0.0045 -0.0009 -0.0009 50 O23 3d1+ -0.0013 -0.0014 0.0003 -0.0023 0.0038 -0.0016 -0.0008 0.0030 -0.0038 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0005 -0.0001 0.0022 0.0008 -0.0062 0.0018 52 N12 1s -0.0001 0.0020 -0.0005 0.0018 0.0059 0.0287 0.0487 -0.1277 0.0086 0.0066 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0044 -0.0179 -0.0752 -0.1197 0.3212 -0.0197 -0.0277 54 N12 2px -0.0014 -0.0011 0.0030 -0.0119 -0.0295 -0.0691 -0.1135 0.3237 -0.0261 -0.0338 55 N12 2py 0.0000 -0.0024 0.0004 -0.0078 -0.0306 -0.1230 -0.2086 0.5477 -0.0380 -0.0371 56 N12 2py -0.0004 -0.0037 -0.0038 -0.0035 -0.0368 -0.1635 -0.2615 0.6871 -0.0445 -0.0732 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0053 -0.0273 -0.1080 -0.1755 0.4546 -0.0302 -0.0269 58 N12 2pz 0.0001 -0.0023 -0.0020 0.0004 -0.0100 -0.1091 -0.2222 0.5398 -0.0350 -0.0601 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 0.0034 -0.0004 -0.0036 0.0015 0.0053 60 N3 2py 0.0007 -0.0009 -0.0046 0.0086 0.0091 -0.0234 -0.0317 0.0631 -0.0055 -0.0075 61 N45 1s -0.0020 0.0000 -0.0008 0.0151 0.1298 -0.0167 -0.0420 -0.0113 0.0036 0.0048 62 N45 2px 0.0013 0.0000 0.0004 -0.0356 -0.3246 0.0474 0.1014 0.0313 -0.0059 -0.0160 63 N45 2px 0.0034 0.0004 0.0011 -0.0338 -0.3249 0.0290 0.0826 0.0478 -0.0049 -0.0238 64 N45 2py 0.0021 0.0000 0.0014 -0.0622 -0.5569 0.0720 0.1748 0.0505 -0.0164 -0.0265 65 N45 2py 0.0054 -0.0002 -0.0045 -0.0672 -0.7138 0.1047 0.2190 0.0638 -0.0209 -0.0428 66 N45 2pz -0.0020 0.0000 -0.0006 0.0486 0.4576 -0.0621 -0.1360 -0.0399 0.0111 0.0228 67 N45 2pz -0.0010 0.0002 -0.0042 0.0621 0.4915 -0.0626 -0.2050 -0.0270 0.0212 0.0281 68 N6 2py 0.0000 0.0000 0.0004 -0.0001 0.0036 -0.0051 -0.0005 -0.0015 0.0018 0.0006 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0029 -0.0649 0.0264 0.0346 -0.0091 -0.0022 -0.0006 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1610 -0.1325 -0.0813 -0.0541 -0.0266 -0.0183 -0.0161 Occ. No. 1.0529 0.9943 0.9498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0003 0.0015 0.0000 -0.0020 0.0017 -0.0024 -0.0003 0.0013 0.0004 0.0007 2 FE1 2py -0.0018 0.0110 -0.0002 -0.0141 0.0126 -0.0176 -0.0022 0.0091 0.0031 0.0053 3 FE1 2py -0.0033 -0.0051 -0.0019 0.0075 0.0007 -0.0152 0.0032 0.0122 0.0058 -0.0015 4 FE1 2py -0.0049 -0.0324 0.0398 -0.2772 0.0549 0.5122 0.1627 -0.2509 -0.0878 0.1381 5 FE1 2py 0.0094 0.0538 -0.0059 0.2650 -2.2879 -0.3047 -1.1531 -0.3025 -0.1216 0.4371 6 FE1 3d2- 0.0025 -0.1953 0.1930 0.0136 0.0016 0.0165 0.0168 0.0082 -0.0074 -0.0507 7 FE1 3d2- 0.0042 -0.0504 0.0546 0.0143 -0.0111 -0.0230 -0.0140 -0.0093 -0.0085 -0.0322 8 FE1 3d2- 0.0105 0.0396 0.0396 -0.0832 0.2719 0.4718 0.3409 0.4413 0.1277 0.0039 9 FE1 3d1- -0.2916 -0.8128 -0.1322 0.0054 0.0225 0.0222 0.0268 0.0003 0.0071 0.0466 10 FE1 3d1- -0.0955 -0.2537 -0.0450 0.0170 -0.0005 -0.0105 0.0015 0.0003 0.0064 0.0331 11 FE1 3d1- 0.0277 0.0994 -0.0486 0.0509 0.3194 -0.2316 0.0409 -0.0885 -0.0420 -0.1222 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 -0.0001 0.0006 13 FE1 4f2- -0.0001 -0.0003 0.0000 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0001 0.0017 14 FE1 4f1- 0.0000 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0002 0.0007 0.0000 -0.0004 15 FE2 2py -0.0003 0.0000 0.0025 -0.0035 -0.0005 -0.0020 -0.0017 0.0034 0.0017 0.0035 16 FE2 2py -0.0025 0.0002 0.0181 -0.0253 -0.0033 -0.0148 -0.0124 0.0251 0.0127 0.0258 17 FE2 2py 0.0011 -0.0002 -0.0076 0.0078 -0.0101 -0.0034 -0.0034 -0.0014 0.0054 0.0195 18 FE2 2py 0.0145 0.0328 -0.0479 -0.2567 0.2298 0.3781 0.3146 0.0281 -0.0623 -0.3496 19 FE2 2py -0.0019 -0.0147 0.0631 1.5626 1.4770 -1.0455 0.0622 1.6104 0.3709 -0.4253 20 FE2 3d2- -0.6894 0.2928 -0.4781 0.0072 -0.0008 0.0472 -0.0310 -0.0208 -0.0029 0.0093 21 FE2 3d2- -0.1642 0.0615 -0.0971 0.0113 0.0169 -0.0092 -0.0052 -0.0048 0.0025 -0.0092 22 FE2 3d2- 0.0195 0.0250 0.0377 -0.0918 -0.2955 0.2442 0.0260 0.1397 -0.0303 0.1983 23 FE2 3d1- -0.5065 0.0859 0.7345 0.0213 0.0248 -0.0068 -0.0338 -0.0203 -0.0076 -0.0084 24 FE2 3d1- -0.1205 0.0210 0.1551 -0.0231 0.0093 0.0442 -0.0074 -0.0150 -0.0018 0.0021 25 FE2 3d1- 0.0282 0.0437 -0.1196 0.2583 0.1595 -0.1656 0.0506 0.2860 0.0024 -0.0375 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0005 -0.0005 0.0020 -0.0002 27 FE2 4f2- 0.0009 -0.0003 0.0009 0.0004 0.0006 0.0010 -0.0010 -0.0021 -0.0010 -0.0009 28 FE2 4f1- 0.0004 -0.0001 -0.0005 0.0000 0.0001 0.0009 -0.0004 0.0015 0.0006 0.0008 29 H23 1s -0.0020 -0.0338 -0.0451 0.0007 0.0086 -0.0560 -0.0736 -0.0212 -0.0148 -0.0438 30 H23 1s -0.0093 -0.0589 -0.0790 -0.2548 0.0268 0.7055 0.5487 -0.2525 -0.0212 0.1255 31 O1 2py 0.0499 -0.0370 -0.0130 -0.0481 0.0299 0.0700 -0.0272 0.0889 -0.0345 -0.0210 32 O1 2py 0.0457 -0.0397 -0.0148 -0.0069 0.0244 0.0956 -0.0256 0.1643 -0.0620 -0.0383 33 O1 2py -0.0053 -0.0386 -0.0442 -0.3150 0.1386 -0.2570 0.1069 -1.0934 0.2134 0.0620 34 O1 3d2- 0.0003 -0.0007 -0.0002 -0.0014 0.0005 -0.0028 -0.0019 -0.0015 0.0020 0.0012 35 O1 3d1- 0.0004 0.0004 0.0003 -0.0002 -0.0016 0.0013 -0.0039 -0.0001 -0.0016 0.0059 36 O23 1s -0.0150 -0.0579 -0.0724 -0.0523 0.0274 -0.0811 -0.0773 0.0302 0.0031 -0.0071 37 O23 1s 0.0341 0.0960 0.0953 0.3535 -0.1470 0.0092 0.0767 -0.0276 -0.0296 -0.0139 38 O23 2px -0.0426 0.0676 0.0664 0.0081 -0.0023 -0.1364 -0.0524 -0.0685 -0.0952 -0.0222 39 O23 2px -0.0356 0.0793 0.0671 -0.0778 0.0233 -0.1128 -0.0589 -0.1274 -0.1933 -0.0377 40 O23 2px 0.0089 0.0364 0.0293 -0.2954 -0.0117 1.6440 1.1415 0.2739 0.6852 0.3327 41 O23 2py 0.0312 0.0411 0.0888 -0.0941 0.0602 -0.1046 -0.1664 -0.0233 0.0168 -0.1002 42 O23 2py 0.0346 0.0553 0.0870 -0.1715 0.0920 -0.0374 -0.2057 -0.0754 0.0224 -0.1736 43 O23 2py 0.0037 -0.0133 -0.0416 -1.0508 0.2666 2.5483 2.4422 -0.8575 -0.3156 0.7929 44 O23 2pz -0.0149 0.1106 -0.1552 -0.0661 -0.0867 -0.0179 -0.0148 0.1014 0.0337 -0.0191 45 O23 2pz -0.0134 0.1105 -0.1373 -0.0890 -0.1003 -0.0017 -0.0282 0.1298 0.0557 -0.0253 46 O23 2pz 0.0230 0.0991 -0.0983 -0.0345 -1.0378 -0.0286 -0.4538 -1.0267 -0.3693 0.8626 47 O23 3d2- 0.0000 -0.0032 -0.0034 0.0039 -0.0021 0.0022 0.0032 -0.0037 -0.0022 0.0012 48 O23 3d1- -0.0015 -0.0044 0.0035 -0.0005 -0.0028 0.0010 -0.0002 0.0015 0.0034 -0.0006 49 O23 3d0 0.0001 0.0018 0.0038 -0.0069 0.0025 -0.0038 0.0007 0.0036 0.0016 0.0049 50 O23 3d1+ -0.0012 -0.0028 0.0015 -0.0001 0.0001 -0.0013 0.0045 0.0024 -0.0045 -0.0044 51 O23 3d2+ 0.0003 0.0010 0.0019 -0.0039 0.0018 -0.0042 -0.0037 0.0026 -0.0022 0.0009 52 N12 1s 0.0037 0.0191 -0.0011 -0.0113 0.0134 -0.0066 0.0033 -0.0001 0.0003 0.0094 53 N12 2px -0.0110 -0.0540 0.0036 -0.0021 0.0423 -0.0228 0.0203 -0.0685 0.0319 0.1896 54 N12 2px -0.0220 -0.0891 -0.0101 0.0026 0.1310 -0.1732 -0.0174 -0.2989 0.0273 0.5850 55 N12 2py -0.0217 -0.0987 0.0041 0.0207 -0.0067 0.0368 0.0309 -0.0082 -0.0048 -0.0246 56 N12 2py -0.0458 -0.1851 0.0061 -0.0496 0.2033 0.1711 0.1417 -0.0963 -0.0096 -0.0424 57 N12 2pz -0.0197 -0.0824 0.0013 -0.0056 0.0248 0.0420 0.0234 0.0676 -0.0193 -0.1773 58 N12 2pz -0.0373 -0.1523 0.0180 -0.0810 0.1656 0.2097 0.1168 0.1816 -0.0390 -0.5222 59 N3 2py -0.0013 -0.0025 -0.0011 0.0109 -0.0353 0.0308 -0.0041 0.0333 -0.0071 -0.1332 60 N3 2py -0.0039 -0.0148 0.0113 -0.0278 0.0054 0.2180 0.0877 0.1675 -0.0237 -0.3800 61 N45 1s -0.0032 -0.0027 0.0283 -0.0256 -0.0053 -0.0045 0.0039 0.0130 0.0071 0.0081 62 N45 2px 0.0039 0.0075 -0.0790 -0.0474 -0.0475 -0.0792 0.1497 -0.0466 0.2935 -0.0785 63 N45 2px 0.0046 0.0009 -0.0963 -0.1647 -0.0856 -0.2672 0.4961 -0.1646 0.9204 -0.3344 64 N45 2py 0.0136 0.0130 -0.1380 0.0389 -0.0022 0.0592 0.0707 -0.2216 -0.2456 -0.0680 65 N45 2py 0.0169 0.0230 -0.2128 -0.1090 -0.0606 0.2013 0.3081 -0.7170 -0.7803 -0.3064 66 N45 2pz -0.0131 -0.0092 0.1104 0.0055 -0.0118 -0.1296 0.2151 -0.1153 -0.0413 -0.1284 67 N45 2pz -0.0164 -0.0285 0.1729 0.0296 0.0373 -0.2601 0.6377 -0.3579 -0.0933 -0.4070 68 N6 2py 0.0034 -0.0001 -0.0003 0.0608 0.0451 0.1210 -0.1058 -0.1750 0.1221 -0.0675 69 N6 2py 0.0041 0.0104 -0.0210 0.0903 0.0626 0.4200 -0.3010 -0.5231 0.3753 -0.1901 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0066 0.0274 0.0359 0.0722 0.0797 0.1111 0.1446 0.1937 0.2291 0.2500 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0034 0.0011 -0.0013 0.0040 -0.0017 -0.0022 -0.0155 -0.0084 0.0037 0.0017 2 FE1 2py 0.0248 0.0079 -0.0096 0.0293 -0.0120 -0.0160 -0.1125 -0.0611 0.0266 0.0123 3 FE1 2py -0.0139 0.0003 -0.0126 0.0372 -0.0214 -0.0061 -0.0920 -0.0491 0.0486 0.0228 4 FE1 2py 0.2744 -0.0125 0.4203 -0.7927 0.3969 0.2725 1.3882 0.5416 -0.7665 -0.4895 5 FE1 2py 1.6996 0.3739 0.1177 -0.3635 0.6524 -0.7949 -0.5138 -0.2319 0.5791 0.1635 6 FE1 3d2- -0.0140 -0.0121 0.0320 -0.0072 0.0019 -0.0006 -0.0328 -0.0288 0.0299 -0.0902 7 FE1 3d2- -0.0179 -0.0116 0.0585 -0.0082 0.0071 -0.0212 0.0085 0.0254 0.0613 -0.1266 8 FE1 3d2- 0.0739 0.0652 -0.9649 0.2733 -0.2886 0.3339 0.3985 -0.0931 -0.5997 2.7260 9 FE1 3d1- 0.0191 0.0077 -0.0026 0.0012 0.0027 -0.0130 -0.0456 -0.0005 0.0251 0.0821 10 FE1 3d1- 0.0114 0.0093 -0.0313 0.0158 -0.0051 -0.0121 0.0447 0.0367 -0.0081 0.0987 11 FE1 3d1- -0.3020 -0.1016 0.7024 -0.1402 0.1704 -0.0720 -0.0766 0.3756 0.5965 -1.9269 12 FE1 4f3- 0.0006 -0.0016 0.0004 -0.0002 0.0016 0.0001 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0013 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0000 14 FE1 4f1- 0.0011 0.0000 0.0010 0.0002 -0.0002 0.0001 -0.0011 0.0014 0.0025 0.0006 15 FE2 2py 0.0044 0.0002 -0.0054 -0.0061 -0.0046 0.0171 -0.0059 0.0010 0.0007 -0.0067 16 FE2 2py 0.0324 0.0016 -0.0401 -0.0448 -0.0339 0.1261 -0.0433 0.0077 0.0051 -0.0494 17 FE2 2py 0.0274 -0.0012 -0.0112 -0.0272 -0.0288 0.0753 -0.0333 0.0169 0.0235 -0.0292 18 FE2 2py -0.6961 -0.0224 0.1305 0.8504 0.3216 -1.5740 0.5255 -0.4055 -0.5216 0.5401 19 FE2 2py -0.1970 -0.0549 -1.4518 0.1785 -0.3563 0.4319 0.4330 0.6105 -0.0127 0.1796 20 FE2 3d2- -0.0170 -0.0056 -0.0194 0.0082 -0.0341 0.0393 0.0282 -0.0736 0.0384 0.0027 21 FE2 3d2- -0.0330 -0.0098 -0.0194 0.0303 -0.0392 0.0075 0.0542 -0.0436 0.0516 0.0379 22 FE2 3d2- 0.7233 0.1969 0.6216 -0.5746 1.0109 -0.7750 -1.1401 1.9017 -0.8216 -0.9017 23 FE2 3d1- -0.0152 -0.0005 0.0138 0.0127 0.0064 -0.0300 0.0248 -0.0776 -0.0060 0.0155 24 FE2 3d1- -0.0071 -0.0058 -0.0287 0.0037 -0.0437 0.0637 -0.0033 -0.0638 0.0251 -0.0123 25 FE2 3d1- 0.3172 0.1164 0.2386 -0.4619 0.7674 -0.4067 -0.4998 1.4089 -0.8672 -0.7407 26 FE2 4f3- 0.0004 0.0008 0.0010 -0.0005 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0001 -0.0003 0.0010 -0.0017 0.0010 -0.0007 -0.0020 0.0015 28 FE2 4f1- -0.0001 -0.0002 -0.0007 0.0007 -0.0015 0.0012 -0.0006 0.0018 0.0023 0.0012 29 H23 1s 0.0079 0.0064 -0.0457 -0.0341 0.0303 0.0135 -0.0035 -0.1591 -0.2281 -0.0989 30 H23 1s -0.2066 0.0157 0.0586 -0.0957 0.1299 0.2356 -0.0908 -2.1337 -3.3663 -0.9916 31 O1 2py 0.0601 0.0578 -0.0757 0.0182 0.0448 0.0295 0.0003 -0.0963 0.1014 -0.0907 32 O1 2py 0.0884 0.1235 -0.1878 0.0823 0.1147 0.0687 0.0524 -0.2263 0.2818 -0.2246 33 O1 2py -1.0542 -0.9222 1.1393 -0.2688 -1.7305 0.3139 -0.1687 -0.8108 0.2196 -0.7442 34 O1 3d2- 0.0000 -0.0034 0.0013 -0.0019 -0.0095 0.0055 -0.0079 -0.0104 0.0055 -0.0083 35 O1 3d1- -0.0023 -0.0036 -0.0033 -0.0013 -0.0011 0.0064 0.0062 -0.0013 -0.0004 0.0072 36 O23 1s 0.0618 0.0155 -0.0506 -0.0136 -0.0020 0.0384 -0.0656 -0.0778 -0.0295 -0.0425 37 O23 1s -0.1472 -0.0322 0.2613 0.0624 0.1627 -0.4715 0.7329 0.6492 0.3963 0.2948 38 O23 2px -0.0790 0.0932 0.0399 0.0562 0.1199 0.0307 0.0286 -0.0039 -0.2555 0.0498 39 O23 2px -0.1412 0.2326 0.1403 0.1428 0.3956 0.0966 0.0510 -0.0537 -0.8012 0.1243 40 O23 2px 0.7054 -0.9293 -0.4310 -1.4218 -1.0280 -1.4329 -0.1545 0.1045 -2.0845 0.3624 41 O23 2py 0.0493 -0.0343 -0.1029 -0.0734 0.0202 -0.0682 0.0378 -0.1800 -0.2767 -0.0829 42 O23 2py 0.0854 -0.0796 -0.1822 -0.2208 0.0686 -0.1971 0.1702 -0.5000 -0.9022 -0.2238 43 O23 2py -1.6268 0.2785 1.7683 1.0648 0.2762 1.4153 -0.4523 -1.7771 -2.5784 -0.9768 44 O23 2pz -0.1153 -0.0214 -0.1273 0.0467 -0.0748 0.0850 0.0181 0.1549 -0.0630 -0.1394 45 O23 2pz -0.1605 -0.0336 -0.3070 0.1668 -0.2283 0.1763 0.0515 0.3607 -0.1566 -0.3309 46 O23 2pz 2.1918 0.2539 3.1771 -3.4511 2.4332 0.0777 -0.7037 0.5959 0.4373 -2.1684 47 O23 3d2- -0.0044 0.0024 0.0023 0.0019 0.0037 0.0075 -0.0026 -0.0119 -0.0193 -0.0064 48 O23 3d1- -0.0058 0.0030 -0.0049 0.0105 -0.0054 -0.0075 -0.0041 0.0037 -0.0013 0.0004 49 O23 3d0 0.0067 0.0019 0.0000 0.0000 -0.0004 0.0034 -0.0130 0.0152 -0.0003 0.0170 50 O23 3d1+ 0.0006 -0.0064 -0.0004 0.0093 0.0001 -0.0111 -0.0097 0.0038 -0.0007 -0.0076 51 O23 3d2+ 0.0007 0.0054 0.0007 0.0076 0.0023 0.0120 -0.0069 -0.0064 0.0197 -0.0063 52 N12 1s 0.0213 0.0070 -0.0041 0.0015 0.0090 -0.0280 -0.0855 -0.0372 0.0073 0.0126 53 N12 2px 0.0132 -0.2242 -0.0745 0.1339 0.1638 0.0031 0.0260 0.0037 -0.0084 -0.0960 54 N12 2px 0.0059 -0.7180 0.0272 0.4545 0.7318 -0.0237 0.4679 0.3119 0.1179 -1.4189 55 N12 2py -0.2556 0.1093 -0.0706 -0.2277 0.0212 -0.0266 -0.0377 0.0184 0.0005 0.0032 56 N12 2py -0.7809 0.3366 -0.1037 -0.9834 0.1013 -0.0173 0.4728 0.3919 -0.0212 -0.1212 57 N12 2pz 0.1043 -0.0248 0.1474 0.1380 -0.1419 0.0923 0.0209 -0.0112 -0.1082 0.0537 58 N12 2pz 0.2768 -0.0833 0.2606 0.6375 -0.7314 0.5848 0.8719 0.1260 -0.6578 0.8152 59 N3 2py -0.0725 -0.1767 -0.0029 -0.0433 0.1339 0.0925 -0.0430 -0.0032 0.0201 0.0841 60 N3 2py -0.1963 -0.5361 -0.1739 -0.1362 0.4800 0.4719 -0.1708 -0.1105 -0.0585 1.1711 61 N45 1s 0.0142 0.0016 -0.0486 -0.0243 -0.0186 0.0753 -0.0022 0.0243 -0.0148 -0.0136 62 N45 2px 0.0133 0.0790 0.0209 0.0268 0.1097 0.0308 0.0765 -0.0949 0.0252 0.0232 63 N45 2px -0.2122 0.2682 -0.0017 0.4084 0.2492 -0.0160 0.7473 -1.1260 0.4358 0.5321 64 N45 2py 0.0441 -0.0281 -0.0744 0.0048 -0.0436 -0.0675 -0.0172 0.0153 -0.0040 0.0177 65 N45 2py -0.0057 -0.1321 -0.1919 0.2527 -0.1179 -0.7591 0.0462 -0.0122 0.0381 0.2660 66 N45 2pz 0.0900 0.0206 -0.1972 0.0076 -0.0065 -0.0017 0.0386 0.0170 0.0804 0.0246 67 N45 2pz 0.2986 0.0318 -1.2604 0.0824 -0.5341 0.7452 0.3066 -0.3497 0.4698 0.2690 68 N6 2py 0.0159 0.0570 -0.0352 0.0705 0.0373 0.0177 -0.0673 0.0808 -0.0025 -0.0158 69 N6 2py 0.1671 0.2704 -0.0241 0.1851 0.3638 -0.0371 -0.5975 0.9336 -0.2931 -0.3405 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2741 0.3521 0.7191 0.7868 0.8613 0.9953 1.1094 1.2004 1.2155 1.2306 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0017 -0.0183 0.0051 0.0167 0.0095 -0.0017 0.0025 0.0052 0.0045 -0.0012 2 FE1 2py -0.0122 -0.1337 0.0381 0.1250 0.0713 -0.0132 0.0188 0.0396 0.0346 -0.0091 3 FE1 2py 0.0029 -0.1382 -0.0177 -0.0727 -0.0241 0.0094 -0.0080 -0.0195 -0.0296 0.0079 4 FE1 2py -0.8841 2.2773 0.3428 0.2666 -0.1533 -0.1710 0.1546 -0.3649 0.1706 -0.0321 5 FE1 2py 0.3220 1.2068 -0.3822 -0.5245 -0.3053 0.2214 -0.0589 0.3639 -0.2438 0.0533 6 FE1 3d2- 0.0415 0.0123 -0.0524 -0.0099 -0.0808 0.4578 0.2062 -0.1140 0.0933 -0.0264 7 FE1 3d2- 0.0362 0.0185 0.1201 0.1719 0.2348 -0.9748 -0.4659 0.2144 -0.1870 0.0531 8 FE1 3d2- -0.9717 -0.7780 0.2225 -0.2062 -0.4074 1.2219 0.5433 0.1083 -0.2185 0.0793 9 FE1 3d1- 0.0351 0.0114 -0.0360 -0.1965 0.0500 -0.2799 -0.0380 -0.2216 0.1680 -0.0544 10 FE1 3d1- 0.0204 0.0506 0.1213 0.5843 0.0011 0.5512 0.0525 0.4485 -0.3779 0.1201 11 FE1 3d1- 0.1300 -2.2650 -0.4496 -0.7778 -0.1817 -0.7200 -0.1937 -0.0012 0.2579 -0.1049 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0002 13 FE1 4f2- -0.0018 -0.0038 -0.0008 -0.0009 -0.0014 0.0015 -0.0009 0.0001 -0.0022 0.0006 14 FE1 4f1- 0.0000 -0.0029 0.0006 -0.0026 0.0013 -0.0002 0.0014 0.0015 -0.0013 0.0003 15 FE2 2py -0.0138 0.0133 -0.0190 0.0050 0.0066 -0.0060 0.0031 0.0065 0.0030 -0.0006 16 FE2 2py -0.1026 0.0994 -0.1441 0.0376 0.0499 -0.0462 0.0235 0.0500 0.0236 -0.0047 17 FE2 2py -0.0633 0.0711 0.0948 -0.0256 -0.0360 0.0245 -0.0425 -0.0537 -0.0097 0.0029 18 FE2 2py 0.6800 -2.1109 -0.4004 -0.1911 0.0804 0.1280 0.5349 -0.0495 0.0876 -0.0266 19 FE2 2py 1.0269 -0.7931 0.6660 0.0960 -0.3463 0.1298 -0.2711 -0.0010 -0.3234 0.0465 20 FE2 3d2- 0.0422 0.0193 0.0249 0.1342 -0.4172 -0.2013 0.2521 0.0992 0.0262 -0.0129 21 FE2 3d2- 0.0138 -0.0153 -0.2026 -0.2509 1.0233 0.4572 -0.6103 -0.2576 -0.0454 0.0305 22 FE2 3d2- -1.2144 0.0230 0.1174 0.0635 -1.5128 -0.3497 0.2016 0.4853 0.5596 -0.1660 23 FE2 3d1- -0.0300 -0.0194 -0.1921 0.1305 -0.2555 0.0519 -0.3865 -0.1507 0.1297 -0.0280 24 FE2 3d1- -0.0352 0.0564 0.6310 -0.3487 0.5154 -0.0895 0.9431 0.3743 -0.3409 0.0735 25 FE2 3d1- 1.2790 -1.8867 -0.9716 0.2335 -0.6787 -0.2452 -0.2098 0.1335 0.6262 -0.1772 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0003 0.0013 0.0043 27 FE2 4f2- 0.0035 -0.0018 -0.0016 -0.0006 0.0018 -0.0012 0.0031 0.0020 0.0026 -0.0009 28 FE2 4f1- -0.0020 0.0024 0.0019 -0.0015 -0.0002 -0.0016 -0.0029 -0.0020 0.0017 -0.0007 29 H23 1s -0.0198 -0.0054 -0.1344 0.2569 0.0875 0.0601 -0.5955 1.1069 -0.6295 0.0994 30 H23 1s -1.0497 -0.4078 0.1597 -0.3353 0.3308 -0.4402 1.6337 -2.3355 1.4994 -0.2743 31 O1 2py -0.0224 -0.0049 -0.0839 0.1703 -0.0860 0.1024 0.0372 0.0093 -0.0491 -0.0451 32 O1 2py 0.0014 -0.0081 0.0823 -0.1789 0.0535 -0.0948 -0.0799 -0.0460 0.0098 0.0845 33 O1 2py 0.0928 -0.0255 -0.2034 0.1836 0.9494 -0.4491 -0.1094 -0.2886 0.1120 -0.2135 34 O1 3d2- -0.0113 -0.0061 -0.0132 0.0313 -0.0485 0.0400 0.0012 0.0026 0.0099 -0.0048 35 O1 3d1- -0.0027 0.0089 -0.0217 -0.0055 -0.0277 -0.0485 -0.0134 0.0009 0.0015 -0.0183 36 O23 1s -0.1111 -0.0550 -0.0192 0.0249 0.0058 0.0292 -0.2328 0.0954 -0.0984 0.0236 37 O23 1s 1.7782 0.7096 -0.2503 0.3494 0.1885 -0.0402 -0.0833 0.2784 -0.2118 0.0220 38 O23 2px -0.0071 -0.0064 0.1157 -0.2052 0.1036 -0.1338 -0.0177 0.0942 -0.1210 -0.0989 39 O23 2px -0.0132 0.0416 -0.0155 0.0653 -0.0681 0.0344 0.4088 -0.0471 0.2456 0.1093 40 O23 2px -1.7261 -0.6768 0.2046 -0.1697 -0.7879 0.2365 0.8536 -0.5397 0.4465 -0.4145 41 O23 2py -0.0667 -0.0436 0.0351 -0.0223 -0.0011 -0.0277 0.0533 0.1749 -0.1824 0.0785 42 O23 2py -0.0201 0.0309 0.1312 -0.2313 -0.0097 -0.1250 0.5389 -0.1673 0.2702 -0.1497 43 O23 2py -2.7883 -0.9895 -0.0343 0.0535 0.5628 -0.5013 1.2612 -1.5014 1.2694 -0.0666 44 O23 2pz -0.1076 0.2498 -0.0888 -0.0576 0.0427 0.1506 -0.1224 -0.1683 0.0510 -0.0219 45 O23 2pz -0.3087 0.8218 -0.0772 -0.0242 -0.0494 0.0153 -0.3136 -0.2487 0.2685 -0.0513 46 O23 2pz -0.4302 1.0633 -0.8024 -0.2662 -0.7263 -0.9672 -0.1273 0.3097 0.3261 -0.1397 47 O23 3d2- 0.0058 0.0036 -0.0331 0.0672 -0.0198 0.0422 -0.0997 0.1533 -0.0658 0.0151 48 O23 3d1- 0.0029 -0.0070 0.0242 0.0177 -0.0164 -0.0515 0.0685 0.0929 -0.0510 0.0302 49 O23 3d0 -0.0130 -0.0066 0.0079 -0.0203 0.0491 -0.0363 -0.0034 -0.0818 0.0516 -0.0074 50 O23 3d1+ 0.0044 -0.0143 0.0388 0.0164 0.0219 0.0254 0.0549 0.0506 -0.0444 -0.0183 51 O23 3d2+ -0.0161 -0.0076 0.0042 -0.0031 -0.0431 0.0208 0.0587 -0.0847 0.0506 -0.0030 52 N12 1s 0.0408 0.0852 0.0424 0.1383 0.0614 -0.0184 -0.0013 -0.0278 0.0222 -0.0053 53 N12 2px 0.0478 0.0294 -0.1456 -0.4528 -0.1920 -0.0801 -0.0974 0.2676 0.1112 0.2516 54 N12 2px 0.1038 -0.0268 0.1259 0.4866 0.2223 -0.3882 -0.0862 -0.2448 0.0709 -0.1713 55 N12 2py 0.0194 0.0666 -0.1750 -0.5444 -0.2866 0.0468 -0.0446 0.2416 -0.2503 -0.0892 56 N12 2py -0.4768 -0.1312 0.4430 1.1595 0.3564 -0.2333 -0.0177 -0.1587 0.1831 0.0453 57 N12 2pz 0.0937 0.1001 -0.2104 -0.5026 -0.1921 0.1945 0.0083 0.0898 -0.2598 0.0642 58 N12 2pz -0.3157 0.5790 0.4287 0.9769 0.3774 0.0310 0.0539 -0.1671 0.1337 -0.0125 59 N3 2py -0.0304 0.0156 0.0388 0.1174 0.0249 0.0850 0.0547 -0.0892 -0.1152 0.1626 60 N3 2py -0.3286 -0.0197 0.1153 0.1625 -0.0119 0.2239 0.0707 0.1177 -0.0283 -0.0538 61 N45 1s 0.0830 -0.0515 -0.1424 0.0303 0.0468 -0.0203 0.0284 0.0059 0.0172 -0.0021 62 N45 2px 0.0612 0.0221 0.4788 -0.1217 -0.0645 0.1754 -0.2591 0.3286 0.3701 -1.0718 63 N45 2px 0.0292 0.1714 -0.5019 0.0260 0.5494 0.0535 0.1182 -0.4289 -0.3451 0.8533 64 N45 2py 0.0613 -0.0448 0.5644 -0.1242 -0.2048 0.2138 -0.3281 0.0229 0.0689 0.4648 65 N45 2py -0.4841 -0.1201 -1.2355 0.1796 0.4029 -0.0089 0.0703 -0.1256 0.1649 -0.3824 66 N45 2pz -0.1460 0.0311 -0.5407 0.0439 0.2251 -0.0221 0.3248 0.5423 0.4497 -0.2045 67 N45 2pz -0.0744 0.5969 1.1148 -0.1713 -0.1132 0.1239 -0.1560 -0.3604 -0.6500 0.2305 68 N6 2py -0.0167 -0.0314 -0.1312 0.0419 -0.0465 -0.0486 0.0517 -0.3138 -0.6682 -0.4302 69 N6 2py -0.2559 -0.1838 -0.1792 0.0657 -0.2727 -0.0495 -0.0631 0.3414 0.6722 0.2884 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2588 1.2660 1.2840 1.2957 1.3104 1.3208 1.3343 1.4233 1.4608 2.2092 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 -0.0003 -0.0067 -0.0013 -0.0004 0.0058 0.0049 0.0382 0.0036 -0.0426 2 FE1 2py 0.0004 -0.0025 -0.0511 -0.0099 -0.0027 0.0447 0.0371 0.2937 0.0272 -0.3385 3 FE1 2py 0.0052 0.0036 0.0496 0.0214 0.0036 -0.0609 -0.0125 -0.2567 0.0280 0.4206 4 FE1 2py -0.0315 -0.0152 -0.0549 -0.0445 0.0138 0.2707 -0.1420 0.5188 -1.1574 -0.9979 5 FE1 2py 0.0128 0.0359 -0.0044 -0.3287 -0.1156 -0.2420 -0.1924 0.0818 0.1468 -0.2906 6 FE1 3d2- -0.1059 -0.0055 -0.2487 -0.0423 -0.0184 -0.0508 0.0629 0.0162 -0.0414 -0.0248 7 FE1 3d2- 0.2205 0.0127 0.6141 0.1437 0.0569 0.0917 -0.1401 -0.2555 0.2028 0.1171 8 FE1 3d2- 0.1293 -0.0755 -0.9826 0.4368 0.2125 0.3941 0.3737 0.3574 0.3160 0.1784 9 FE1 3d1- -0.2428 -0.0135 -0.2071 -0.1991 -0.0793 0.1101 0.0742 0.0567 0.0220 -0.0512 10 FE1 3d1- 0.5173 0.0340 0.4856 0.4988 0.1884 -0.3630 -0.1469 -0.4569 0.0883 0.2443 11 FE1 3d1- -0.3497 0.0282 0.3594 -0.6283 -0.3242 -0.1174 0.1413 0.0297 0.6891 0.3137 12 FE1 4f3- -0.0002 0.0089 0.0002 -0.0008 0.0015 0.0006 0.0007 -0.0001 0.0004 -0.0005 13 FE1 4f2- 0.0006 -0.0004 0.0034 -0.0004 -0.0003 0.0047 -0.0013 -0.0115 0.0096 0.0109 14 FE1 4f1- 0.0006 0.0002 0.0001 0.0005 0.0003 -0.0042 -0.0025 -0.0126 -0.0022 0.0113 15 FE2 2py -0.0013 0.0001 -0.0076 0.0019 0.0009 0.0066 0.0087 0.0459 0.0052 0.1208 16 FE2 2py -0.0097 0.0004 -0.0591 0.0147 0.0070 0.0510 0.0677 0.3578 0.0415 0.9735 17 FE2 2py 0.0178 0.0014 0.0485 -0.0222 -0.0106 -0.0695 -0.0678 -0.3461 -0.0962 -1.2281 18 FE2 2py 0.0144 -0.0209 0.0962 0.1030 0.0463 0.2460 0.1037 0.4679 1.2757 1.2876 19 FE2 2py -0.3607 0.0054 -0.2097 0.1045 0.0311 -0.1311 0.1285 0.1822 -0.1041 0.3898 20 FE2 3d2- -0.0392 0.0026 -0.0294 -0.0434 -0.0284 -0.0446 0.0515 0.0106 0.0360 0.0576 21 FE2 3d2- 0.1386 -0.0057 0.0983 0.1008 0.0740 0.0912 -0.1976 -0.2088 -0.2365 -0.1450 22 FE2 3d2- -0.1488 -0.0235 0.0694 -0.6245 -0.3194 0.3664 0.3040 0.4233 -0.2508 -0.4926 23 FE2 3d1- -0.0032 0.0046 0.0531 -0.0022 -0.0029 -0.0641 -0.0256 -0.0423 -0.0024 -0.0165 24 FE2 3d1- -0.0232 -0.0168 -0.1555 0.0502 0.0287 0.2678 0.1254 0.3849 0.2107 0.0489 25 FE2 3d1- -0.1266 -0.0011 0.4411 -0.3010 -0.1610 0.1297 0.0589 -0.0152 0.6788 0.3579 26 FE2 4f3- -0.0007 0.0091 0.0001 0.0003 -0.0006 0.0007 0.0001 -0.0002 0.0003 0.0002 27 FE2 4f2- 0.0005 0.0004 -0.0022 0.0007 -0.0002 -0.0058 0.0032 0.0117 0.0139 0.0121 28 FE2 4f1- -0.0034 0.0001 0.0001 -0.0008 -0.0006 -0.0044 -0.0010 -0.0148 -0.0016 -0.0017 29 H23 1s -0.4218 -0.0017 -0.8062 -0.4771 -0.2146 0.0723 0.4078 0.4201 0.0562 -0.1829 30 H23 1s 0.6968 -0.0314 1.5854 1.0683 0.5547 0.5249 -0.9056 1.2684 0.1093 -0.3485 31 O1 2py 0.0191 -0.6277 0.0552 -0.0766 0.1050 0.7227 -0.0422 -0.1509 0.0021 -0.0065 32 O1 2py -0.0161 0.8547 -0.0425 0.0776 -0.1490 -1.1604 0.0670 0.1423 -0.0149 0.0179 33 O1 2py 0.0462 -0.5645 0.4027 0.2394 0.0163 0.2133 -0.4044 -0.5591 -0.0429 0.0034 34 O1 3d2- 0.0141 0.0151 0.0044 0.0216 -0.0053 -0.0741 -0.0010 -0.0059 -0.0062 -0.1008 35 O1 3d1- -0.0022 0.0028 0.0102 -0.0142 0.0054 0.0046 -0.0004 -0.0012 -0.0228 -0.3711 36 O23 1s 0.0395 0.0215 0.0658 0.0218 -0.0017 -0.2013 -0.0197 -0.1235 0.0113 0.1924 37 O23 1s -0.2857 0.0130 -0.2450 -0.1665 -0.0584 -0.0921 -0.0167 -0.3440 0.0087 0.5645 38 O23 2px -0.1502 -0.9442 -0.1438 -0.1978 0.0343 -0.8467 0.0877 -0.4810 -0.0638 0.1353 39 O23 2px -0.0155 1.2234 -0.1123 0.1330 -0.0446 1.5405 -0.0137 1.2304 0.1567 -0.3398 40 O23 2px 0.2613 -0.9850 0.0928 0.2467 -0.1627 0.0472 0.0704 0.6591 0.0556 -0.1673 41 O23 2py -0.2589 0.5404 -0.2714 -0.2200 -0.1818 0.2558 0.0045 -1.1770 -0.1064 0.2196 42 O23 2py -0.0037 -0.7467 -0.1074 0.0558 0.1456 -0.0102 0.1792 2.4765 0.2464 -0.5470 43 O23 2py 0.4331 0.4863 0.9330 0.6389 0.4810 0.6785 -0.5381 -0.0537 -0.0248 -0.3053 44 O23 2pz -0.1887 -0.0051 -0.0321 0.1452 0.0398 -0.0125 0.2311 -0.1562 1.3882 0.0331 45 O23 2pz 0.0912 -0.0018 -0.2482 -0.4865 -0.1477 0.0555 -0.4253 0.2900 -2.7190 -0.5297 46 O23 2pz -0.5399 0.0397 0.9997 -0.2441 -0.2526 -0.0660 0.4688 -0.2039 0.7912 -1.1588 47 O23 3d2- -0.0211 -0.0087 -0.0780 -0.0296 -0.0036 -0.0081 0.0466 0.1090 0.0082 0.0626 48 O23 3d1- 0.0498 0.0001 0.0716 0.0413 0.0037 -0.0071 -0.0072 -0.0299 0.1729 -0.5316 49 O23 3d0 0.0523 -0.0023 0.1026 0.0597 0.0304 0.0274 -0.0587 -0.0954 -0.0082 0.3290 50 O23 3d1+ 0.0375 0.0045 0.0309 0.0259 0.0292 -0.0105 0.0031 -0.0163 0.1240 0.0567 51 O23 3d2+ 0.0272 -0.0122 0.0533 0.0277 0.0256 -0.0842 -0.0226 -0.0691 -0.0126 -0.1384 52 N12 1s -0.0096 0.0005 -0.0025 0.0163 0.0043 -0.0172 0.0094 -0.0207 -0.0119 0.0023 53 N12 2px 0.1344 -0.2056 -0.3472 0.9526 -0.5679 0.1212 -0.1105 -0.0523 -0.0493 -0.0194 54 N12 2px -0.0722 0.2300 0.6060 -0.7657 0.4003 -0.2956 -0.0022 -0.0537 -0.1725 0.0065 55 N12 2py 0.1466 0.1079 -0.0878 -0.2692 0.6368 0.0003 -0.7553 0.0698 0.1558 0.0120 56 N12 2py 0.0212 -0.1034 0.2966 0.4764 -0.4179 -0.0940 0.7126 -0.2636 -0.2057 0.0006 57 N12 2pz 0.1217 0.0232 0.7413 -0.3301 -0.3341 0.0600 0.7118 0.0266 -0.0645 0.0023 58 N12 2pz 0.1015 -0.0381 -0.5576 0.5865 0.4221 0.1409 -0.6379 -0.0750 -0.2824 -0.0859 59 N3 2py -0.0878 -0.0727 0.1646 -0.3101 -0.6564 -0.0560 -0.5610 0.0992 0.1390 0.0221 60 N3 2py 0.0968 0.0612 -0.3061 0.4034 0.5668 0.1745 0.5702 -0.1029 0.0308 -0.0045 61 N45 1s 0.0152 0.0015 0.0093 -0.0011 -0.0001 -0.0177 -0.0088 -0.0202 0.0058 -0.0013 62 N45 2px 0.0938 0.0523 0.0818 -0.0284 -0.2907 0.0936 -0.0757 -0.0133 0.0339 0.0444 63 N45 2px 0.0465 0.0305 -0.0600 0.2339 0.3686 -0.2781 -0.0118 -0.1315 0.1482 0.1371 64 N45 2py -0.8147 -0.0322 0.3366 0.1975 0.2537 0.0674 -0.0722 0.0902 -0.1019 0.0585 65 N45 2py 0.8776 -0.0059 -0.2402 -0.2081 -0.2412 -0.1493 -0.0255 -0.2662 0.1020 -0.0746 66 N45 2pz -0.6965 0.0134 0.4504 0.1580 0.0687 -0.0661 -0.1659 -0.0301 -0.0443 -0.0617 67 N45 2pz 0.4796 -0.0009 -0.6324 -0.0409 -0.0167 -0.1128 0.1818 0.0952 -0.2850 -0.0440 68 N6 2py -0.3305 0.0349 0.0349 0.3166 -0.0313 -0.0098 -0.0304 0.0608 -0.0744 -0.0066 69 N6 2py 0.2749 -0.0023 -0.0178 -0.4836 -0.0580 0.1382 0.0572 -0.0268 -0.0840 -0.1616 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2385 2.2462 2.2778 2.3182 2.4484 2.5674 2.6829 2.7187 3.0735 4.9604 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0020 -0.0081 0.0014 0.0810 0.0433 -0.0985 0.0330 -0.0673 -0.0208 0.0011 2 FE1 2py 0.0152 -0.0643 0.0113 0.6455 0.3474 -0.7942 0.2683 -0.5471 -0.1725 0.0102 3 FE1 2py -0.0155 0.0724 -0.0124 -0.7862 -0.4573 1.0331 -0.2977 0.6357 0.1393 -0.0147 4 FE1 2py -0.0577 0.0562 -0.0305 0.5694 0.9711 -1.1030 0.0024 0.2614 0.7108 -0.0057 5 FE1 2py -0.0152 0.0143 -0.0053 0.1826 0.2131 -0.2872 0.0716 0.0573 0.0962 0.0071 6 FE1 3d2- -0.0095 0.0109 0.0042 0.0947 -0.0006 0.0213 -0.0438 0.0749 0.0308 -0.0004 7 FE1 3d2- 0.0395 -0.0545 -0.0073 -0.2383 -0.0488 -0.0519 0.1411 -0.3443 -0.2105 0.0050 8 FE1 3d2- 0.0699 -0.1103 -0.0106 -0.3715 -0.0314 0.2887 -0.0052 0.1382 -0.2430 0.0018 9 FE1 3d1- 0.0211 -0.0384 -0.0034 -0.0132 0.0459 -0.0480 -0.0738 0.0797 0.1130 0.0012 10 FE1 3d1- -0.0323 0.0626 0.0136 0.0232 -0.1942 0.0985 0.2173 -0.4370 -0.5236 0.0073 11 FE1 3d1- 0.0952 -0.1676 0.0226 -0.0174 -0.4336 0.5644 -0.1390 -0.0697 -0.2293 -0.0069 12 FE1 4f3- -0.0044 -0.0026 0.0051 -0.0003 0.0002 0.0001 -0.0001 -0.0002 -0.0004 -0.0045 13 FE1 4f2- 0.0051 -0.0085 0.0000 -0.0130 -0.0071 0.0043 0.0116 -0.0312 -0.0526 0.0104 14 FE1 4f1- 0.0020 -0.0036 0.0007 0.0022 -0.0088 0.0017 0.0034 -0.0176 -0.0363 0.0122 15 FE2 2py 0.0017 -0.0003 0.0066 0.0257 -0.0743 -0.0465 -0.0329 -0.0064 -0.0129 0.0001 16 FE2 2py 0.0134 -0.0021 0.0534 0.2080 -0.6058 -0.3818 -0.2723 -0.0522 -0.1092 0.0013 17 FE2 2py -0.0143 -0.0031 -0.0682 -0.2557 0.8067 0.4708 0.2742 0.0860 0.0702 -0.0020 18 FE2 2py -0.0460 0.1361 0.0615 -0.1441 -1.1585 0.1970 0.5953 0.0884 0.6689 -0.0103 19 FE2 2py -0.0185 0.0495 0.0159 -0.0556 -0.2794 0.0019 0.1289 0.0922 0.1132 0.0022 20 FE2 3d2- -0.0095 0.0158 0.0019 0.0236 0.0509 0.0478 0.0720 -0.0048 0.0224 0.0009 21 FE2 3d2- 0.0393 -0.0689 -0.0042 -0.0371 -0.1277 -0.2050 -0.3334 -0.0271 -0.1726 -0.0022 22 FE2 3d2- 0.0794 -0.1580 -0.0208 -0.0723 0.1082 0.1469 -0.0230 0.0974 -0.2442 -0.0133 23 FE2 3d1- -0.0177 0.0287 -0.0004 0.0326 0.0417 -0.0467 -0.1059 0.0311 -0.0950 0.0015 24 FE2 3d1- 0.0276 -0.0372 -0.0010 -0.1422 -0.1032 0.2633 0.4916 -0.0027 0.4617 -0.0093 25 FE2 3d1- -0.0740 0.1563 0.0218 -0.0869 -0.6650 -0.0291 0.1855 0.1151 0.2221 -0.0108 26 FE2 4f3- -0.0054 -0.0029 -0.0046 0.0004 -0.0003 -0.0005 0.0001 0.0001 0.0002 0.5426 27 FE2 4f2- -0.0060 0.0110 0.0003 -0.0005 0.0018 0.0168 0.0399 0.0025 0.0563 -0.4315 28 FE2 4f1- 0.0024 -0.0050 0.0002 0.0080 0.0059 -0.0137 -0.0211 -0.0068 -0.0404 -0.7205 29 H23 1s 0.0124 -0.0151 -0.0149 -0.1980 0.0477 0.0321 0.6257 1.0431 -0.6975 -0.0089 30 H23 1s 0.2223 -0.4072 -0.0342 -0.4465 0.1780 0.7729 -0.4517 -0.3015 -0.1913 -0.0508 31 O1 2py 0.0073 0.0115 -0.0023 -0.0400 -0.0329 -0.0654 0.0299 0.0111 0.0826 -0.0030 32 O1 2py 0.0159 -0.0398 0.0074 0.1055 0.0904 0.2102 -0.1121 -0.0587 -0.2868 0.0079 33 O1 2py -0.1499 0.0293 0.0063 0.0021 0.0313 0.1307 -0.1575 -0.1821 -0.0335 0.0045 34 O1 3d2- 0.7766 -0.1898 -0.0554 -0.3445 -0.1879 -0.3595 0.1320 0.0437 0.2718 -0.0028 35 O1 3d1- 0.0455 -0.0121 0.5947 0.2863 -0.6326 0.1951 0.0826 -0.0311 -0.0040 -0.0024 36 O23 1s -0.6480 1.1854 0.0218 0.4177 -0.1356 -0.7211 0.7998 0.6196 2.4877 -0.0018 37 O23 1s -0.9823 1.8015 0.0594 0.9519 -0.3820 -1.8022 1.4311 0.9041 4.4197 0.0074 38 O23 2px 0.0303 -0.0246 0.0116 0.1656 -0.0240 -0.1047 -0.0979 -0.1816 -0.1440 0.0272 39 O23 2px -0.0114 0.0385 -0.0261 -0.4033 0.0571 0.1654 0.4486 0.7354 0.5334 -0.0664 40 O23 2px -0.0423 -0.3458 -0.0051 -0.2442 0.0647 0.3581 -0.1575 -0.0423 -0.2663 -0.0015 41 O23 2py 0.0156 -0.0504 0.0192 0.2054 -0.1050 -0.3137 -0.1108 -0.2932 -0.0861 0.0082 42 O23 2py 0.0081 -0.0086 -0.0471 -0.4894 0.2710 0.7078 0.5567 1.1595 0.3549 -0.0349 43 O23 2py 0.2435 -0.2097 -0.0386 -0.3912 0.2027 0.8838 -0.6006 -0.4435 -0.5408 -0.0390 44 O23 2pz 0.0049 -0.0067 0.0024 -0.0237 -0.0552 0.0995 0.2345 -0.1512 -0.0192 0.0151 45 O23 2pz -0.0090 -0.0113 -0.0219 0.2267 0.4875 -0.5110 -0.8327 0.5157 0.0754 -0.0295 46 O23 2pz 0.0163 -0.0785 -0.0271 0.4430 0.5717 -0.3582 -0.0308 -0.0982 -0.0343 -0.0003 47 O23 3d2- -0.1815 -0.8769 0.0489 0.0935 0.1176 0.2998 -0.3939 -0.5694 0.9280 -0.0054 48 O23 3d1- -0.0243 -0.0676 -0.5685 0.4201 -0.2554 -0.2776 -0.9332 0.6056 0.0546 -0.0068 49 O23 3d0 0.2907 -0.5670 0.0450 0.7150 0.3056 0.2310 0.5209 0.8194 -0.0623 0.0043 50 O23 3d1+ 0.0515 0.0519 0.9760 -0.1851 0.6288 -0.3923 -0.6366 0.3845 0.0359 0.0058 51 O23 3d2+ -0.7509 -0.6740 0.0466 -0.5090 -0.2991 -0.5998 0.3840 0.3790 -0.2185 -0.0077 52 N12 1s 0.0006 -0.0010 0.0000 -0.0008 0.0004 -0.0015 0.0023 -0.0051 -0.0113 -0.0091 53 N12 2px -0.0098 -0.0079 0.0307 0.0092 0.0314 -0.0424 0.0199 -0.0352 -0.0284 -0.0004 54 N12 2px 0.0143 0.0428 -0.0491 0.1658 -0.0518 -0.0534 0.0062 -0.0456 0.0827 -0.0027 55 N12 2py 0.0146 -0.0134 -0.0170 0.0337 0.0257 -0.0620 0.0425 -0.0655 -0.0396 -0.0009 56 N12 2py -0.0314 0.0178 0.0302 -0.0897 -0.0460 0.0753 0.0229 -0.0753 -0.1115 0.0024 57 N12 2pz 0.0143 -0.0280 0.0013 0.0400 0.0342 -0.0472 0.0306 -0.0513 -0.0394 -0.0020 58 N12 2pz -0.0567 0.1069 -0.0118 -0.0836 0.1309 -0.2184 0.0514 0.0223 0.1335 0.0047 59 N3 2py -0.0025 -0.0096 0.0200 0.0056 -0.0143 0.0057 0.0043 -0.0021 0.0050 -0.0003 60 N3 2py 0.0273 0.0013 -0.0434 -0.1814 0.0225 0.0840 0.0052 0.0013 -0.1283 0.0026 61 N45 1s 0.0011 -0.0021 0.0002 0.0020 -0.0016 -0.0026 -0.0040 -0.0002 -0.0104 -0.0059 62 N45 2px -0.0114 -0.0102 -0.0248 0.0043 -0.0537 -0.0171 -0.0256 0.0021 -0.0236 0.0049 63 N45 2px 0.0163 0.0605 0.0570 0.0725 0.0525 -0.0768 -0.0011 -0.0384 0.0792 -0.0090 64 N45 2py 0.0171 -0.0115 0.0208 0.0341 -0.0575 -0.0521 -0.0486 0.0030 -0.0301 -0.0013 65 N45 2py -0.0337 0.0078 -0.0353 -0.0528 0.0269 -0.0030 -0.1103 0.0039 -0.1057 0.0053 66 N45 2pz -0.0143 0.0255 -0.0048 -0.0344 0.0493 0.0324 0.0392 -0.0036 0.0324 0.0030 67 N45 2pz 0.0464 -0.0921 -0.0036 0.0644 0.2578 0.0366 -0.0688 -0.0271 -0.1242 -0.0011 68 N6 2py -0.0051 -0.0101 -0.0157 0.0142 0.0158 -0.0106 -0.0018 -0.0002 0.0055 0.0001 69 N6 2py 0.0348 -0.0121 0.0201 -0.0899 -0.0271 0.0639 -0.0551 0.0347 -0.1221 -0.0063 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9664 5.0230 5.2132 5.2258 5.2844 5.5809 5.6597 40.1180 40.4583 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0008 0.0032 0.0000 -0.0001 0.0013 0.0009 0.0031 0.0510 1.2425 2 FE1 2py 0.0070 0.0291 -0.0001 0.0000 0.0130 0.0088 0.0304 0.0305 0.7950 3 FE1 2py -0.0103 -0.0437 0.0001 -0.0067 -0.0054 -0.0209 -0.0436 -0.0097 -0.4202 4 FE1 2py -0.0011 0.0525 0.0007 -0.0077 -0.2682 0.3060 0.0456 -0.1206 0.2403 5 FE1 2py 0.0097 -0.0066 -0.0038 0.0003 -0.0079 0.1651 -0.1553 -0.0354 0.0621 6 FE1 3d2- -0.0003 -0.0016 0.0000 0.0015 -0.0135 0.0052 0.0064 -0.0004 -0.0010 7 FE1 3d2- 0.0036 0.0202 -0.0008 -0.0023 0.0775 -0.0250 -0.0591 0.0068 0.0089 8 FE1 3d2- -0.0034 -0.0315 0.0045 -0.0116 0.0242 0.0731 0.3435 0.0205 -0.0592 9 FE1 3d1- 0.0009 -0.0031 0.0000 -0.0028 -0.0235 0.0041 0.0095 -0.0033 -0.0011 10 FE1 3d1- 0.0041 0.0363 -0.0003 0.0126 0.1284 -0.0194 -0.0865 0.0246 0.0125 11 FE1 3d1- -0.0023 -0.0338 -0.0019 0.0070 0.0984 -0.3205 0.4248 0.0550 -0.0922 12 FE1 4f3- 0.0073 0.0004 1.0000 0.0052 0.0026 0.0008 -0.0043 0.0000 0.0000 13 FE1 4f2- 0.0067 0.0743 -0.0006 0.5094 -0.8557 0.0206 -0.0279 -0.0014 -0.0002 14 FE1 4f1- 0.0078 0.0791 0.0056 -0.8598 -0.5030 0.0275 -0.0023 -0.0017 -0.0002 15 FE2 2py 0.0002 0.0006 0.0000 0.0012 0.0028 0.0021 0.0022 1.2425 -0.0521 16 FE2 2py 0.0016 0.0066 0.0002 0.0112 0.0263 0.0207 0.0215 0.7957 -0.0355 17 FE2 2py -0.0017 0.0060 -0.0004 -0.0160 -0.0379 -0.0261 -0.0384 -0.4205 0.0251 18 FE2 2py -0.0064 -0.2896 0.0026 -0.0195 -0.0082 -0.1128 0.2791 0.2318 -0.1385 19 FE2 2py -0.0026 -0.0125 0.0038 0.0107 -0.0137 -0.2112 0.0671 0.0595 -0.0402 20 FE2 3d2- 0.0007 -0.0125 -0.0001 -0.0011 -0.0037 0.0035 0.0075 -0.0010 -0.0003 21 FE2 3d2- -0.0021 0.0737 0.0002 0.0094 0.0320 -0.0419 -0.0500 0.0090 0.0059 22 FE2 3d2- -0.0037 0.0328 -0.0039 0.0007 -0.0183 0.2625 0.2350 -0.0572 0.0241 23 FE2 3d1- 0.0010 0.0226 -0.0001 -0.0003 0.0072 -0.0068 -0.0078 0.0013 0.0032 24 FE2 3d1- -0.0061 -0.1231 0.0008 -0.0133 -0.0570 0.0696 0.0570 -0.0139 -0.0233 25 FE2 3d1- -0.0041 -0.1139 -0.0018 -0.0045 0.0053 -0.5296 0.0683 0.0885 -0.0625 26 FE2 4f3- -0.8400 -0.0022 0.0087 0.0001 -0.0001 0.0027 0.0009 0.0000 0.0000 27 FE2 4f2- -0.2809 0.8514 -0.0005 0.0231 0.0790 0.0243 0.0007 0.0003 0.0013 28 FE2 4f1- -0.4641 -0.5090 0.0006 -0.0208 -0.0684 -0.0086 0.0111 -0.0004 -0.0017 29 H23 1s -0.0053 -0.0110 0.0003 -0.0097 -0.0133 0.0433 0.0717 -0.0262 -0.0242 30 H23 1s -0.0353 -0.0720 -0.0006 -0.0661 -0.0915 0.0170 0.0298 -0.0573 -0.0526 31 O1 2py -0.0138 0.0005 0.0100 -0.0094 0.0007 0.0076 0.0132 0.0002 0.0001 32 O1 2py 0.0280 0.0198 -0.0200 0.0219 0.0227 -0.0208 -0.0362 -0.0048 -0.0043 33 O1 2py -0.0141 0.0376 0.0130 -0.0028 0.0428 -0.0940 -0.1576 -0.0221 -0.0197 34 O1 3d2- -0.0065 -0.0129 0.0042 -0.0062 -0.0144 0.0018 0.0026 0.0027 0.0024 35 O1 3d1- -0.0058 -0.0042 -0.0037 0.0045 0.0030 0.0049 -0.0031 0.0040 -0.0043 36 O23 1s 0.0007 -0.2786 0.0021 -0.0151 -0.3175 -0.0650 -0.1203 -0.0019 -0.0023 37 O23 1s 0.0091 -0.5008 0.0040 -0.0150 -0.5768 -0.2121 -0.3826 0.0725 0.0669 38 O23 2px -0.0034 0.0389 0.0167 0.0221 0.0453 -0.0175 -0.0287 0.0153 0.0142 39 O23 2px -0.0015 -0.1647 -0.0319 -0.0628 -0.1941 0.0745 0.1215 -0.0459 -0.0428 40 O23 2px -0.0297 -0.0181 0.0227 -0.0185 -0.0186 0.1817 0.3165 -0.0209 -0.0200 41 O23 2py 0.0172 0.0689 -0.0102 0.0191 0.0799 -0.0153 -0.0232 0.0269 0.0249 42 O23 2py -0.0454 -0.2471 0.0208 -0.0645 -0.2908 0.0877 0.1383 -0.0891 -0.0827 43 O23 2py -0.0126 0.0489 -0.0141 -0.0367 0.0526 0.1289 0.2317 -0.0806 -0.0738 44 O23 2pz 0.0102 -0.0518 -0.0004 -0.0201 0.0403 -0.0192 0.0109 -0.0014 0.0018 45 O23 2pz -0.0207 0.2106 0.0013 0.0455 -0.1667 0.1083 -0.0605 -0.0458 0.0478 46 O23 2pz 0.0148 0.0133 -0.0125 -0.0128 0.0030 0.1115 -0.0583 -0.1527 0.1640 47 O23 3d2- 0.0015 -0.0468 -0.0037 -0.0061 -0.0534 0.0094 0.0144 -0.0056 -0.0055 48 O23 3d1- 0.0003 0.0709 0.0034 0.0080 -0.0561 0.0030 -0.0016 0.0056 -0.0067 49 O23 3d0 0.0030 -0.0254 0.0002 0.0045 -0.0278 0.0151 0.0245 -0.0045 -0.0043 50 O23 3d1+ -0.0040 0.0459 -0.0060 -0.0007 -0.0357 -0.0038 0.0027 -0.0014 0.0010 51 O23 3d2+ 0.0036 0.0120 -0.0069 -0.0037 0.0142 -0.0034 -0.0052 0.0063 0.0060 52 N12 1s -0.0062 -0.0165 -0.0066 -0.0126 0.0446 0.3778 -1.4536 -0.0044 -0.0057 53 N12 2px -0.0001 0.0015 0.0047 0.0022 0.0076 0.0237 -0.0713 -0.0008 0.0056 54 N12 2px 0.0005 0.0115 -0.0175 0.0000 -0.0207 -0.0582 -0.0032 0.0040 0.0170 55 N12 2py -0.0007 -0.0009 -0.0031 0.0003 0.0167 0.0303 -0.1102 0.0013 0.0092 56 N12 2py 0.0008 0.0226 0.0096 -0.0007 -0.0007 0.0169 -0.0393 -0.0078 -0.0051 57 N12 2pz -0.0009 0.0015 -0.0007 -0.0041 0.0116 0.0346 -0.0873 0.0009 0.0077 58 N12 2pz 0.0002 0.0157 0.0039 0.0064 -0.0565 0.0435 -0.0621 -0.0190 0.0287 59 N3 2py 0.0000 -0.0019 0.0028 -0.0019 0.0020 -0.0054 0.0067 0.0013 -0.0003 60 N3 2py 0.0011 0.0018 -0.0090 0.0001 0.0167 0.0591 -0.0171 -0.0073 -0.0172 61 N45 1s -0.0090 0.0362 -0.0002 -0.0208 -0.0284 -1.4511 -0.3871 -0.0061 -0.0038 62 N45 2px -0.0030 0.0063 -0.0001 -0.0007 0.0017 -0.0741 -0.0145 0.0056 -0.0012 63 N45 2px 0.0138 -0.0215 0.0000 -0.0020 0.0062 0.0256 -0.0538 0.0172 0.0028 64 N45 2py 0.0027 0.0165 0.0000 -0.0012 0.0006 -0.1091 -0.0273 0.0093 0.0005 65 N45 2py -0.0084 -0.0085 0.0006 0.0015 0.0193 -0.0536 -0.0075 -0.0060 -0.0071 66 N45 2pz 0.0024 -0.0101 -0.0003 0.0021 -0.0016 0.0933 0.0133 -0.0077 -0.0003 67 N45 2pz -0.0050 0.0601 0.0021 0.0012 -0.0046 0.0767 -0.0076 -0.0274 0.0212 68 N6 2py -0.0035 0.0025 0.0000 0.0000 -0.0012 0.0087 -0.0013 -0.0002 0.0013 69 N6 2py 0.0088 0.0155 -0.0016 0.0026 0.0044 -0.0461 0.0432 -0.0179 -0.0060 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1109 2.3368 0.4603 0.9254 1.8375 3.6694 0.0627 0.0314 0.0629 0.0314 2px 2.0942 2.1969 0.0000 0.0000 1.5425 3.6392 0.6071 0.3514 0.5730 1.1781 2pz 2.2649 2.4465 0.0000 0.0000 1.6516 3.2866 1.2656 1.5757 1.1657 0.5909 3d0 1.9631 1.0471 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1129 1.2529 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0393 1.1146 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0961 2.1809 0.0000 0.0000 1.9160 3.2582 1.8338 -0.0152 1.7520 -0.0176 3d2- 1.0282 1.1071 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1233 1.2270 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8334 14.9104 0.4603 0.9254 6.9544 13.8671 3.7692 1.9433 3.5536 1.7828 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17349262 0.00000000 -2.06858284 Total nuclear -0.00113384 0.00000000 0.19842123 Total 0.17235878 0.00000000 -1.87016161 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00195206) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.40099610 0.00000000 1.03254340 -214.50419969 0.00000000 -454.00967474 Total nuclear 184.04612900 0.00000000 -0.00000762 184.03777158 0.00000000 456.79914620 Total -30.35486711 0.00000000 1.03253578 -30.46642811 0.00000000 2.78947146 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00195206) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.85594111 0.00000000 1.54881511 119.70113572 0.00000000 -239.55707684 Total nuclear -136.37232989 0.00000000 -0.00001144 -136.38486602 0.00000000 272.75719591 Total -16.51638878 0.00000000 1.54880367 -16.68373029 0.00000000 33.20011907 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 -0.33272343 0.00023567 0.00104200 0.00099944 0.00156711 0.11714429 0.00123242 0.00144324 0.39657622 0.01700143 -0.00376205 0.00031265 0.01495187 -0.01558673 0.46704005 -0.02104886 -0.02187945 0.00374975 -0.00409523 0.00013114 0.46462277 symmetry species 2 -0.28118652 0.04854406 0.37831709 -0.03904224 -0.24188338 -0.24067002 0.18730323 -0.04090997 -0.07380706 0.40941234 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0003 -0.0001 0.0010 -0.0019 0.0013 -0.0019 0.0000 0.0000 0.0001 0.0000 2px 0.0000 0.0002 0.0000 0.0000 0.0020 0.0038 -0.0017 0.0006 0.0014 0.0000 2pz -0.0007 -0.0008 0.0000 0.0000 -0.0077 0.0191 -0.0011 -0.0021 0.0028 0.0019 3d0 -0.0006 0.4510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ -0.3014 0.3333 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0654 0.1808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0003 0.0003 0.0000 0.0000 -0.0010 0.0004 0.0006 0.0002 0.0048 0.0002 3d2- -0.1609 0.2981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- -0.1313 0.2435 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total -0.5288 1.5061 0.0010 -0.0019 -0.0054 0.0214 -0.0023 -0.0014 0.0092 0.0021 Total electronic charge= 1.000000 Mulliken population Analysis for root number: 2 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1112 2.3367 0.4558 0.9226 1.8327 3.6667 0.0627 0.0314 0.0624 0.0305 2px 2.0932 2.1969 0.0000 0.0000 1.5296 3.6423 0.6067 0.3514 0.5667 1.1431 2pz 2.2641 2.4454 0.0000 0.0000 1.6142 3.2710 1.2656 1.5758 1.1560 0.5752 3d0 1.9647 1.6680 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1139 0.7998 0.0000 0.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0413 1.1033 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0960 2.1808 0.0000 0.0000 1.9167 3.2512 1.8338 -0.0152 1.7399 -0.0176 3d2- 1.0283 1.1413 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1234 1.1991 0.0000 0.0000 0.0001 0.0007 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8366 15.0718 0.4558 0.9226 6.9001 13.8447 3.7688 1.9433 3.5250 1.7313 Total electronic charge= 63.000000 Expectation values of various properties for root number: 2 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18109772 0.00000000 -2.11481442 Total nuclear -0.00113384 0.00000000 0.19842123 Total 0.17996389 0.00000000 -1.91639319 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00195206) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -212.93318522 0.00000000 1.76342316 -213.93370426 0.00000000 -452.96118332 Total nuclear 184.04612900 0.00000000 -0.00000762 184.03777158 0.00000000 456.79914620 Total -28.88705622 0.00000000 1.76341553 -29.89593267 0.00000000 3.83796288 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00195206) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.51425857 0.00000000 2.64513474 119.01348002 0.00000000 -239.52773858 Total nuclear -136.37232989 0.00000000 -0.00001144 -136.38486602 0.00000000 272.75719591 Total -15.85807133 0.00000000 2.64512330 -17.37138600 0.00000000 33.22945732 Spin density matrix for root number: 2 -------------------------------------- symmetry species 1 0.50010528 -0.00108409 0.00072534 -0.00086409 0.00088569 0.03283574 -0.00088571 0.00064569 -0.41160990 0.13647122 0.00203835 -0.00018464 -0.00677977 0.00914740 -0.03116981 0.00963974 0.03184461 -0.00753582 -0.00178704 -0.00252074 -0.03592865 symmetry species 2 0.44787001 -0.04879232 -0.21354739 0.03935944 0.24229465 0.40704522 -0.18757315 0.04013777 0.07418194 -0.24440695 Mulliken spin population Analysis for root number: 2 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0000 0.0000 0.0016 0.0012 0.0015 0.0010 0.0001 0.0001 -0.0001 0.0001 2px 0.0003 0.0004 0.0000 0.0000 0.0023 -0.0017 0.0023 -0.0007 -0.0007 0.0033 2pz 0.0002 0.0002 0.0000 0.0000 0.0079 -0.0016 0.0040 0.0069 -0.0026 0.0016 3d0 0.0024 -0.1071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4807 -0.0947 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4919 -0.2039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py -0.0003 0.0003 0.0000 0.0000 -0.0015 -0.0006 0.0063 -0.0002 -0.0044 0.0001 3d2- 0.4840 -0.2664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1- 0.4638 -0.2782 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.9230 -0.9494 0.0016 0.0012 0.0103 -0.0026 0.0127 0.0061 -0.0078 0.0051 Total electronic charge= 1.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.23 0.00 - Input processing : 0.68 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.54 0.00 2) Wave function optimization : 10639.15 0.97 - transformation section : 7940.65 0.72 . AO=>MO integral transformation : 3054.95 0.28 . Fock-matrix generation : 3118.21 0.28 - CI optimization : 2581.87 0.24 . construct Hdiag : 2.31 0.00 . construct Hsel : 38.80 0.00 . Davidson diagonalization : 2387.52 0.22 .. sigma vector generation : 1838.67 0.17 .. HCSCE : 1.00 0.00 .. page_in/page_out : 248.49 0.02 . density matrix generation : 151.06 0.01 - orbital optimization : 116.22 0.01 3) Output section : 335.53 0.03 - Create/update the file RELAX : 327.94 0.03 - Create/update the file COMFILE : 0.01 0.00 - Create/update the file JOBIPH : 7.58 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 10975.91 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 22.00 8655.28 25.00 9835.55 15 JOBIPH 1336.76 124.00 11619.33 370.00 12421.96 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 957.09 402.00 9384.19 101.00 2357.72 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 94551.0024204816.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 95145.0024237559.33 517.00 24909.95 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Wed Jan 8 17:47:13 CET 2003 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Existing link AMFI_INP /work1/yannick/Fe12/molcas/purge.AMFI_INP Existing link AMFI_INT /work1/yannick/Fe12/molcas/purge.AMFI_INT Existing link BASINT /work1/yannick/Fe12/molcas/Fe12.BasInt Existing link BASLIB /usr/local/src/5.2-EGP/basis_library Existing link COMFILE /work1/yannick/Fe12/molcas/Fe12.ComFile Existing link COMREL /work1/yannick/Fe12/molcas/Fe12.ComRel Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe12.JobIph Existing link ONEINT /work1/yannick/Fe12/molcas/Fe12.OneInt Existing link ONEREL /work1/yannick/Fe12/molcas/Fe12.OneRel Existing link ORDINT /work1/yannick/Fe12/molcas/Fe12.OrdInt Existing link ORDINT1 /work1/yannick/Fe12/molcas/Fe12.OrdInt1 Existing link ORDINT2 /work1/yannick/Fe12/molcas/Fe12.OrdInt2 Existing link ORDINT3 /work1/yannick/Fe12/molcas/Fe12.OrdInt3 Existing link ORDINT4 /work1/yannick/Fe12/molcas/Fe12.OrdInt4 Existing link ORDINT5 /work1/yannick/Fe12/molcas/Fe12.OrdInt5 Existing link ORDINT6 /work1/yannick/Fe12/molcas/Fe12.OrdInt6 Existing link ORDINT7 /work1/yannick/Fe12/molcas/Fe12.OrdInt7 Existing link ORDINT8 /work1/yannick/Fe12/molcas/Fe12.OrdInt8 Existing link ORDINT9 /work1/yannick/Fe12/molcas/Fe12.OrdInt9 Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Existing link RELAX /work1/yannick/Fe12/molcas/Fe12.Relax Existing link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Existing link SYMINFO /work1/yannick/Fe12/molcas/Fe12.SymInfo Existing link TEMP011 /work1/yannick/Fe12/molcas/purge.temp011 Existing link TEMP012 /work1/yannick/Fe12/molcas/purge.temp012 Existing link TEMP013 /work1/yannick/Fe12/molcas/purge.temp013 Existing link TEMP014 /work1/yannick/Fe12/molcas/purge.temp014 Existing link TEMP015 /work1/yannick/Fe12/molcas/purge.temp015 Existing link TEMP016 /work1/yannick/Fe12/molcas/purge.temp016 Existing link TEMP017 /work1/yannick/Fe12/molcas/purge.temp017 Existing link TEMP018 /work1/yannick/Fe12/molcas/purge.temp018 Existing link TEMP019 /work1/yannick/Fe12/molcas/purge.temp019 Existing link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Existing link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link JOBIPH /work1/yannick/Fe12/molcas/Fe12.JobIph Making symbolic link JOBMIX /work1/yannick/Fe12/molcas/Fe12.JobMix Making symbolic link PT2ORB /work1/yannick/Fe12/molcas/Fe12.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe12/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe12/molcas/purge.tmp009 Making symbolic link LUHLF1 /work1/yannick/Fe12/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe12/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe12/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe12/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe12/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe12/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe12/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe12/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe12/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe12/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe12/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe12/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe12/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe12/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe12/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe12/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe12/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe12/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe12/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe12/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe12/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe12/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe12/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe12/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe12/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe12/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe12/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe12/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe12/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe12/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe12/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe12/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe12/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe12/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe12/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe12/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe12/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe12/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe12/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe12/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Wed Jan 8 17:47:14 CET 2003 Input File: yannick.temp_interpret.20577 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Wed Jan 8 2003 at 17:47:14 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Wed Jan 8 17:05:29 2003 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00945 4 H23 -2.45003 -4.24357 0.00945 5 O1 2.97462 0.00000 0.00945 6 O23 -1.48740 -2.57607 0.00945 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00945 12 O23 -1.48740 2.57607 0.00945 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662852 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 0.5 State symmetry 1 Number of configuration state fnc. 13880 Number of root(s) available 2 This is a MULTISTATE CASSCF reference Number of CI roots used 2 These are: 1 2 A file JOBMIX will be created. Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510845 Approximate needs (provisional guess only): Needed for POLY3: 2696980 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 ******************************************************************************** Single-state initialization phase begins for state 1 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8542 -4.5348 -3.2851 -3.2803 -2.9759 -2.9753 -1.5546 -1.5305 -0.9775 -0.8941 1 FE1 1s 0.0005 0.4306 -0.0006 0.0000 0.0004 -0.0008 0.0187 -0.0007 -0.0303 -0.0293 2 FE1 1s 0.0008 0.7578 -0.0005 0.0000 0.0012 -0.0026 0.0391 -0.0015 -0.0641 -0.0642 3 FE1 1s 0.0006 0.5167 -0.0028 0.0001 -0.0006 0.0024 0.0279 -0.0007 -0.0525 -0.0440 4 FE1 1s 0.0021 0.0257 0.0084 -0.0020 0.0024 -0.0070 -0.0644 0.0000 0.0634 -0.0055 5 FE1 1s -0.0081 -0.0163 0.0343 0.0022 -0.0023 0.0054 0.0132 0.0164 -0.0765 0.0922 6 FE1 1s -0.0001 -0.0001 0.0041 0.0000 0.0002 -0.0015 0.0039 0.0008 0.0067 -0.0586 7 FE1 2px 0.0001 0.0000 0.0000 -0.0001 -0.1033 -0.0402 -0.0001 -0.0046 0.0000 -0.0028 8 FE1 2px 0.0004 0.0000 0.0001 -0.0005 -0.6833 -0.2660 -0.0010 -0.0320 -0.0003 -0.0201 9 FE1 2px 0.0003 0.0000 0.0000 0.0001 -0.3701 -0.1434 -0.0003 -0.0114 -0.0006 -0.0103 10 FE1 2px -0.0026 0.0002 -0.0005 -0.0038 -0.0058 -0.0023 0.0008 0.0218 0.0005 0.0170 11 FE1 2px 0.0008 0.0002 0.0002 -0.0006 0.0000 -0.0002 0.0012 -0.0076 -0.0010 0.0042 12 FE1 2pz 0.0000 -0.0002 -0.0007 0.0000 0.0398 -0.1025 -0.0051 0.0002 0.0072 0.0025 13 FE1 2pz -0.0001 -0.0011 -0.0049 0.0000 0.2634 -0.6786 -0.0354 0.0011 0.0511 0.0177 14 FE1 2pz -0.0001 0.0001 -0.0028 0.0000 0.1459 -0.3741 -0.0147 0.0007 0.0219 -0.0029 15 FE1 2pz 0.0000 -0.0050 -0.0133 0.0011 0.0007 -0.0016 0.0149 -0.0006 -0.0083 0.1190 16 FE1 2pz 0.0012 0.0034 -0.0104 -0.0003 -0.0003 0.0022 -0.0073 -0.0037 0.0195 0.0743 17 FE1 3d0 -0.0011 -0.0061 0.0001 -0.0001 -0.0010 0.0018 -0.0080 0.0037 0.1358 0.0082 18 FE1 3d0 -0.0004 0.0023 0.0038 -0.0002 0.0003 -0.0003 -0.0022 0.0015 0.0553 -0.0061 19 FE1 3d0 0.0016 0.0026 -0.0010 -0.0007 0.0030 -0.0070 0.0009 -0.0033 0.0185 -0.1445 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 -0.0133 -0.0083 -0.0170 21 FE1 3d1+ 0.0003 -0.0002 0.0001 0.0009 -0.0012 0.0000 -0.0001 -0.0109 -0.0032 -0.0078 22 FE1 3d1+ 0.0039 0.0000 -0.0002 0.0009 0.0000 -0.0002 -0.0007 -0.0054 0.0011 -0.0119 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0001 0.0002 0.0000 0.0001 0.0099 0.0008 0.0068 24 FE1 3d2+ -0.0008 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0006 0.0077 -0.0003 0.0032 25 FE1 3d2+ 0.0033 -0.0001 -0.0007 -0.0023 -0.0007 0.0001 -0.0008 -0.0024 -0.0005 -0.0138 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0014 -0.0023 -0.0004 0.0000 -0.0003 0.0006 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0041 0.0023 0.0001 0.0006 -0.0001 0.0005 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0000 -0.0003 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0006 0.0000 0.0002 0.0006 30 FE2 1s 0.4360 -0.0006 0.0018 0.0000 0.0002 -0.0006 0.0218 -0.0006 -0.0507 0.0470 31 FE2 1s 0.7787 -0.0011 0.0029 0.0001 0.0001 -0.0002 0.0472 -0.0010 -0.1112 0.0988 32 FE2 1s 0.5028 -0.0003 0.0045 -0.0003 0.0017 -0.0040 0.0333 -0.0007 -0.0892 0.1019 33 FE2 1s 0.0093 -0.0016 -0.0090 0.0008 -0.0048 0.0112 -0.1059 0.0026 0.1982 -0.0883 34 FE2 1s 0.0033 0.0085 -0.0368 -0.0012 0.0025 -0.0051 0.0054 -0.0166 0.0104 -0.0701 35 FE2 1s 0.0009 0.0006 -0.0038 -0.0002 0.0000 0.0007 -0.0016 -0.0009 0.0073 0.0350 36 FE2 2px -0.0001 0.0000 -0.0008 -0.1127 0.0001 0.0000 -0.0002 -0.0044 0.0001 -0.0033 37 FE2 2px -0.0004 0.0000 -0.0056 -0.7494 0.0008 0.0003 -0.0012 -0.0312 0.0006 -0.0236 38 FE2 2px 0.0005 0.0000 -0.0029 -0.3820 0.0005 0.0002 -0.0001 -0.0092 -0.0004 -0.0101 39 FE2 2px 0.0021 -0.0001 0.0010 0.0027 -0.0001 -0.0002 0.0002 0.0254 0.0004 0.0263 40 FE2 2px -0.0053 0.0001 -0.0011 0.0010 -0.0002 -0.0001 -0.0009 0.0144 0.0039 0.0332 41 FE2 2pz -0.0004 0.0000 0.1124 -0.0009 0.0005 -0.0012 0.0051 -0.0002 -0.0071 -0.0072 42 FE2 2pz -0.0022 0.0003 0.7474 -0.0056 0.0030 -0.0077 0.0357 -0.0012 -0.0511 -0.0518 43 FE2 2pz -0.0021 0.0000 0.3847 -0.0028 0.0016 -0.0038 0.0108 -0.0002 -0.0079 -0.0501 44 FE2 2pz 0.0001 -0.0027 -0.0152 0.0008 -0.0040 0.0094 -0.0410 0.0000 0.0247 0.2540 45 FE2 2pz 0.0006 0.0022 -0.0109 -0.0004 0.0007 -0.0016 -0.0003 -0.0029 -0.0269 0.1407 46 FE2 3d0 0.0016 0.0007 -0.0004 0.0000 0.0001 -0.0001 -0.0016 0.0006 0.0276 0.0211 47 FE2 3d0 0.0017 -0.0002 -0.0025 -0.0001 -0.0018 0.0042 -0.0032 -0.0001 0.0192 0.0118 48 FE2 3d0 -0.0075 -0.0018 -0.0031 0.0041 -0.0014 0.0032 0.0031 0.0047 -0.0204 0.1446 49 FE2 3d1+ 0.0078 -0.0001 0.0009 0.0029 0.0000 0.0000 0.0026 0.0076 -0.0041 0.0167 50 FE2 3d1+ 0.0046 -0.0001 0.0003 0.0019 -0.0003 -0.0002 0.0019 0.0065 -0.0026 0.0015 51 FE2 3d1+ 0.0066 -0.0002 0.0004 0.0029 0.0004 0.0002 -0.0002 -0.0143 -0.0025 -0.0175 52 FE2 3d2+ 0.0073 -0.0001 0.0008 0.0012 0.0003 0.0001 0.0021 0.0039 -0.0045 -0.0006 53 FE2 3d2+ 0.0042 -0.0001 0.0004 0.0006 0.0000 0.0000 0.0015 0.0029 -0.0027 -0.0032 54 FE2 3d2+ 0.0017 0.0001 0.0004 0.0013 -0.0006 -0.0003 0.0012 0.0008 0.0019 -0.0126 55 FE2 4f0 0.0002 0.0000 0.0023 -0.0013 0.0000 0.0001 0.0007 -0.0001 -0.0002 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0024 0.0028 0.0000 0.0000 0.0001 0.0007 0.0000 0.0005 57 FE2 4f2+ 0.0000 0.0000 -0.0018 0.0015 0.0000 0.0000 0.0000 0.0011 0.0002 0.0001 58 FE2 4f3+ -0.0001 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0006 0.0000 59 H1 1s -0.0019 0.0001 -0.0004 -0.0001 -0.0001 0.0002 -0.0595 0.1026 -0.1164 -0.0952 60 H1 1s -0.0028 -0.0008 0.0009 0.0010 0.0004 0.0001 -0.0001 0.0164 -0.0430 -0.0398 61 H23 1s 0.0023 0.0001 0.0000 -0.0002 -0.0001 0.0002 -0.1258 -0.0955 -0.2416 0.0134 62 H23 1s 0.0027 -0.0018 0.0023 -0.0010 0.0000 -0.0005 -0.0027 -0.0157 -0.0915 -0.0326 63 O1 1s -0.0025 -0.0006 -0.0019 0.0021 0.0040 -0.0014 0.2377 -0.3650 -0.0029 -0.0357 64 O1 1s 0.0014 -0.0007 0.0038 -0.0039 -0.0042 0.0004 -0.2772 0.4368 0.0080 0.0654 65 O1 2px -0.0058 -0.0004 -0.0027 0.0020 0.0034 -0.0013 -0.0123 0.0465 -0.2506 -0.2086 66 O1 2px -0.0047 0.0006 -0.0032 0.0001 0.0023 -0.0017 -0.0046 0.0189 -0.2013 -0.1686 67 O1 2px 0.0015 0.0018 -0.0003 -0.0007 0.0002 0.0008 -0.0201 0.0121 -0.0138 -0.0331 68 O1 2pz -0.0111 0.0006 -0.0029 0.0013 -0.0035 0.0006 -0.0001 0.0236 -0.0150 0.1480 69 O1 2pz -0.0079 -0.0003 -0.0026 0.0019 -0.0032 0.0004 -0.0006 0.0161 -0.0082 0.1187 70 O1 2pz -0.0020 0.0019 -0.0038 0.0011 0.0020 -0.0033 -0.0001 0.0108 0.0337 -0.1334 71 O1 3d0 0.0002 0.0001 -0.0003 -0.0004 -0.0003 -0.0004 0.0028 -0.0049 0.0053 0.0038 72 O1 3d1+ 0.0003 -0.0003 0.0009 -0.0012 0.0015 -0.0005 -0.0006 0.0008 0.0023 -0.0006 73 O1 3d2+ 0.0001 0.0002 0.0007 -0.0004 -0.0008 0.0006 -0.0096 0.0149 -0.0064 -0.0053 74 O23 1s 0.0012 -0.0012 -0.0031 -0.0019 -0.0008 -0.0064 0.5124 0.3395 -0.0072 -0.0161 75 O23 1s -0.0002 -0.0011 0.0069 0.0043 0.0027 0.0048 -0.5999 -0.4068 0.0218 0.0032 76 O23 2px -0.0016 0.0005 0.0017 0.0004 -0.0004 0.0025 0.0106 0.0261 0.2594 0.0471 77 O23 2px -0.0002 -0.0005 0.0025 -0.0018 -0.0016 0.0016 0.0019 0.0084 0.2080 0.0206 78 O23 2px 0.0064 -0.0020 0.0008 -0.0026 0.0012 -0.0003 0.0171 -0.0022 0.0155 -0.0532 79 O23 2py -0.0042 0.0010 0.0030 0.0022 0.0011 0.0051 0.0188 0.0344 0.4483 -0.0459 80 O23 2py -0.0017 -0.0007 0.0039 0.0006 0.0013 0.0040 0.0041 0.0142 0.3611 -0.0537 81 O23 2py -0.0018 -0.0035 0.0017 -0.0003 0.0006 -0.0013 0.0349 0.0137 0.0216 -0.0166 82 O23 2pz 0.0074 0.0007 -0.0018 -0.0013 0.0014 0.0045 0.0084 -0.0175 -0.0501 0.2256 83 O23 2pz 0.0057 -0.0008 -0.0026 -0.0027 0.0017 0.0039 0.0071 -0.0102 -0.0320 0.1887 84 O23 2pz 0.0123 0.0033 -0.0086 -0.0041 0.0019 -0.0067 0.0010 -0.0253 0.0615 -0.3487 85 O23 3d2- 0.0005 0.0003 0.0011 -0.0001 -0.0005 0.0013 -0.0178 -0.0118 -0.0113 0.0020 86 O23 3d1- -0.0007 0.0005 -0.0015 -0.0013 0.0007 0.0020 0.0012 0.0008 -0.0039 0.0048 87 O23 3d0 0.0000 0.0002 -0.0006 0.0004 0.0006 -0.0004 0.0058 0.0044 0.0110 -0.0031 88 O23 3d1+ -0.0003 0.0003 -0.0009 0.0001 -0.0003 0.0009 0.0004 0.0002 -0.0023 0.0026 89 O23 3d2+ -0.0002 -0.0002 -0.0007 -0.0009 -0.0007 -0.0011 0.0103 0.0075 0.0069 -0.0002 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0005 -0.0019 -0.0016 -0.0005 0.0062 0.0186 91 N12 2px -0.0004 0.0001 -0.0001 0.0000 0.0002 0.0014 0.0025 0.0012 -0.0141 -0.0463 92 N12 2px -0.0011 -0.0005 -0.0007 0.0004 0.0016 0.0015 0.0024 -0.0048 -0.0075 -0.0618 93 N12 2py -0.0006 0.0002 -0.0001 -0.0001 0.0006 0.0026 0.0044 0.0007 -0.0246 -0.0813 94 N12 2py 0.0010 -0.0005 -0.0019 -0.0009 0.0006 0.0013 0.0033 0.0009 -0.0106 -0.1027 95 N12 2pz -0.0005 0.0002 -0.0001 0.0000 0.0006 0.0019 0.0039 0.0006 -0.0181 -0.0678 96 N12 2pz -0.0012 -0.0012 0.0007 -0.0004 -0.0004 0.0044 0.0019 0.0025 -0.0206 -0.0612 97 N3 1s -0.0001 0.0006 0.0000 0.0000 0.0011 -0.0001 -0.0009 0.0003 0.0024 0.0078 98 N3 2px -0.0003 0.0000 0.0000 0.0000 0.0015 -0.0005 -0.0017 0.0006 0.0073 0.0221 99 N3 2px -0.0004 -0.0015 0.0008 -0.0003 -0.0007 0.0013 -0.0005 0.0001 -0.0025 0.0270 100 N3 2pz 0.0005 0.0001 0.0001 0.0001 -0.0016 0.0003 0.0030 -0.0009 -0.0109 -0.0409 101 N3 2pz 0.0013 -0.0015 0.0004 0.0003 -0.0037 0.0013 0.0033 -0.0018 -0.0132 -0.0435 102 N45 1s -0.0003 0.0000 -0.0021 -0.0013 -0.0001 0.0002 -0.0028 0.0043 0.0233 -0.0697 103 N45 2px 0.0046 -0.0001 0.0016 0.0011 0.0001 0.0000 0.0048 -0.0110 -0.0548 0.1716 104 N45 2px 0.0045 -0.0003 0.0033 0.0026 0.0006 0.0007 0.0049 -0.0253 -0.0473 0.1360 105 N45 2py 0.0079 -0.0001 0.0028 0.0020 0.0002 0.0000 0.0083 -0.0202 -0.0947 0.2950 106 N45 2py 0.0034 -0.0003 0.0043 0.0031 -0.0005 0.0005 0.0083 -0.0145 -0.0725 0.2463 107 N45 2pz -0.0064 0.0001 -0.0023 -0.0017 -0.0002 0.0000 -0.0075 0.0166 0.0777 -0.2378 108 N45 2pz -0.0088 0.0003 -0.0034 -0.0001 -0.0002 -0.0003 0.0036 0.0193 0.0735 -0.2686 109 N6 1s 0.0026 -0.0001 -0.0007 0.0013 0.0000 0.0001 -0.0006 -0.0046 0.0100 -0.0481 110 N6 2px 0.0090 -0.0002 0.0000 0.0025 0.0002 0.0002 -0.0011 -0.0241 0.0467 -0.2379 111 N6 2px 0.0116 -0.0001 -0.0002 0.0024 0.0004 -0.0002 -0.0007 -0.0295 0.0352 -0.2232 112 N6 2pz 0.0064 -0.0001 0.0001 0.0018 0.0001 0.0001 -0.0011 -0.0174 0.0330 -0.1669 113 N6 2pz 0.0069 -0.0001 -0.0003 0.0029 0.0003 0.0001 0.0030 -0.0193 0.0307 -0.1839 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8871 -0.8139 -0.8039 -0.7735 -0.7610 -0.7318 -0.7188 -0.8982 -0.8144 -1.2113 1 FE1 1s -0.0125 -0.0431 0.0018 0.0023 0.0120 -0.0034 0.0048 -0.0004 -0.0011 -0.0014 2 FE1 1s -0.0272 -0.0822 0.0038 0.0039 0.0211 -0.0065 0.0077 -0.0009 -0.0021 -0.0022 3 FE1 1s -0.0195 -0.1109 0.0022 0.0093 0.0422 -0.0178 0.0136 -0.0009 -0.0026 -0.0071 4 FE1 1s -0.0009 0.0611 0.0178 0.0288 0.0579 0.1968 0.0836 0.0059 0.0017 0.0222 5 FE1 1s -0.0156 -0.1164 -0.1252 -0.1250 -0.2813 -0.4221 -0.1705 -0.0196 0.0499 0.0323 6 FE1 1s -0.0282 0.0019 -0.0054 -0.0019 0.0277 0.0112 0.0645 -0.0027 0.0005 0.0057 7 FE1 2px 0.0068 -0.0012 -0.0057 0.0056 -0.0007 0.0038 -0.0043 0.0004 -0.0020 0.0006 8 FE1 2px 0.0483 -0.0084 -0.0407 0.0395 -0.0051 0.0268 -0.0304 0.0029 -0.0141 0.0040 9 FE1 2px 0.0219 -0.0076 -0.0139 0.0251 0.0047 0.0256 -0.0352 0.0028 -0.0049 0.0016 10 FE1 2px -0.0405 0.0102 0.0433 -0.0016 0.0061 -0.0159 0.0075 -0.0122 0.0828 -0.0039 11 FE1 2px 0.0181 0.0385 0.0387 -0.1076 -0.0316 -0.1097 0.1573 -0.0051 -0.0487 -0.0020 12 FE1 2pz 0.0010 -0.0034 0.0002 0.0026 0.0069 0.0036 0.0041 -0.0001 0.0002 -0.0001 13 FE1 2pz 0.0070 -0.0241 0.0016 0.0186 0.0490 0.0253 0.0294 -0.0004 0.0015 -0.0009 14 FE1 2pz -0.0025 -0.0353 0.0023 0.0185 0.0525 0.0306 0.0366 -0.0002 0.0017 0.0013 15 FE1 2pz 0.0562 0.0625 -0.0105 -0.0670 -0.1947 -0.2007 -0.1715 0.0022 -0.0104 -0.0295 16 FE1 2pz 0.0471 0.1220 0.0220 0.0038 -0.0840 0.0197 -0.1251 0.0088 -0.0094 -0.0168 17 FE1 3d0 -0.0330 -0.2286 0.0533 -0.1641 -0.5376 0.5130 0.1721 -0.0212 0.0386 0.0393 18 FE1 3d0 -0.0172 -0.0876 0.0200 -0.0656 -0.2110 0.2114 0.0788 -0.0085 0.0147 0.0227 19 FE1 3d0 -0.0532 0.0518 0.0304 0.0641 0.0762 0.2201 0.0493 0.0052 0.0016 0.0058 20 FE1 3d1+ 0.0455 0.0189 -0.0328 0.0028 0.0274 -0.0601 0.0235 -0.3027 0.1239 0.0180 21 FE1 3d1+ 0.0228 0.0129 -0.0194 -0.0124 0.0029 -0.0466 0.0436 -0.1005 0.0297 0.0085 22 FE1 3d1+ 0.0321 -0.0002 0.0154 -0.1423 -0.0123 -0.1131 0.1921 -0.0103 -0.1183 -0.0020 23 FE1 3d2+ -0.0199 -0.0025 0.0391 0.0350 -0.0094 0.0087 -0.0179 -0.8136 -0.1745 0.0032 24 FE1 3d2+ -0.0092 -0.0031 0.0230 0.0383 -0.0064 0.0156 -0.0278 -0.2502 -0.0393 0.0016 25 FE1 3d2+ 0.0113 -0.0214 0.0742 -0.0191 0.0394 0.0222 -0.0275 0.0149 -0.0578 -0.0066 26 FE1 4f0 0.0002 0.0009 -0.0001 0.0000 0.0010 0.0000 0.0013 0.0000 0.0000 0.0003 27 FE1 4f1+ -0.0013 -0.0002 0.0001 0.0001 0.0003 0.0001 0.0000 0.0003 -0.0008 0.0000 28 FE1 4f2+ 0.0010 0.0002 -0.0015 -0.0010 0.0002 0.0007 -0.0012 -0.0003 -0.0004 -0.0001 29 FE1 4f3+ 0.0002 0.0005 0.0000 0.0003 0.0009 0.0009 0.0009 -0.0001 0.0001 0.0002 30 FE2 1s 0.0197 0.0013 0.0009 0.0016 0.0037 0.0117 0.0087 -0.0029 0.0174 0.0022 31 FE2 1s 0.0411 0.0100 0.0009 0.0034 0.0066 0.0252 0.0177 -0.0056 0.0329 0.0047 32 FE2 1s 0.0434 -0.0215 0.0062 0.0041 0.0143 0.0284 0.0242 -0.0036 0.0210 0.0051 33 FE2 1s -0.0413 -0.1244 -0.0238 -0.0508 -0.0943 -0.2134 -0.1276 0.0001 -0.0086 -0.0344 34 FE2 1s 0.0276 0.1787 0.1279 0.1352 0.2655 0.4350 0.1540 0.0190 -0.0453 -0.0310 35 FE2 1s 0.0181 0.0279 0.0032 -0.0083 -0.0392 -0.0194 -0.0632 0.0025 -0.0035 -0.0049 36 FE2 2px 0.0074 0.0005 0.0113 -0.0016 0.0007 -0.0001 -0.0004 0.0003 0.0027 0.0004 37 FE2 2px 0.0530 0.0037 0.0817 -0.0114 0.0053 -0.0008 -0.0030 0.0018 0.0201 0.0028 38 FE2 2px 0.0260 0.0018 0.0400 -0.0080 0.0059 0.0058 -0.0074 0.0043 -0.0178 -0.0013 39 FE2 2px -0.0521 -0.0081 -0.1360 -0.0208 -0.0157 -0.0244 0.0440 -0.0094 -0.0785 -0.0022 40 FE2 2px -0.0987 -0.0092 -0.1552 0.0848 -0.0308 -0.0046 -0.0074 -0.0216 0.1711 0.0014 41 FE2 2pz -0.0030 0.0083 -0.0002 0.0010 0.0015 0.0031 0.0020 -0.0001 0.0007 -0.0003 42 FE2 2pz -0.0214 0.0599 -0.0016 0.0069 0.0112 0.0226 0.0148 -0.0006 0.0051 -0.0019 43 FE2 2pz -0.0216 0.0386 -0.0015 0.0052 0.0088 0.0223 0.0162 -0.0006 0.0021 0.0038 44 FE2 2pz 0.1164 -0.1622 0.0058 -0.0495 -0.1155 -0.1904 -0.1309 0.0032 -0.0123 -0.0339 45 FE2 2pz 0.0683 -0.0403 0.0223 -0.0042 0.0091 0.0128 -0.0357 0.0033 -0.0087 -0.0096 46 FE2 3d0 0.0061 0.0227 0.0028 0.0052 0.0074 0.0550 0.0362 0.0030 -0.0027 -0.5373 47 FE2 3d0 0.0061 0.0186 0.0014 0.0005 -0.0044 0.0166 0.0059 0.0009 -0.0010 -0.1374 48 FE2 3d0 0.0520 0.0162 -0.0299 -0.0192 -0.1335 -0.1095 -0.0357 -0.0015 0.0277 0.0038 49 FE2 3d1+ -0.0216 0.0038 0.0049 -0.0235 0.0133 0.0177 -0.0102 0.0062 0.0836 0.4486 50 FE2 3d1+ 0.0048 0.0045 0.0302 -0.0288 0.0130 0.0133 -0.0095 0.0106 -0.0685 0.1061 51 FE2 3d1+ 0.0714 -0.0040 0.1080 -0.1173 0.0208 -0.0304 0.0465 0.0148 -0.2053 -0.0199 52 FE2 3d2+ 0.0166 0.0007 -0.0079 0.0476 -0.0238 -0.0109 0.0275 -0.0102 0.0652 -0.5710 53 FE2 3d2+ 0.0232 0.0013 0.0160 0.0217 -0.0130 -0.0072 0.0203 0.0057 -0.0481 -0.1341 54 FE2 3d2+ 0.0014 0.0150 -0.0016 0.0671 0.0058 0.0696 -0.0814 0.0156 -0.0576 0.0135 55 FE2 4f0 0.0003 0.0012 0.0007 -0.0001 -0.0001 0.0021 0.0011 0.0000 -0.0004 0.0005 56 FE2 4f1+ -0.0022 0.0002 -0.0002 0.0003 0.0000 0.0000 0.0001 0.0002 0.0001 -0.0004 57 FE2 4f2+ -0.0013 0.0001 -0.0013 0.0021 -0.0010 -0.0005 0.0010 0.0002 -0.0012 0.0007 58 FE2 4f3+ 0.0000 -0.0015 0.0000 -0.0002 -0.0004 -0.0014 -0.0009 0.0000 -0.0002 -0.0002 59 H1 1s 0.1418 -0.0022 -0.0261 -0.0461 -0.0172 0.0342 -0.0105 -0.0093 0.0601 -0.0009 60 H1 1s 0.0229 0.0354 -0.0608 -0.0427 -0.0382 -0.0252 0.0543 -0.0169 0.0721 0.0010 61 H23 1s -0.1774 0.0113 0.0304 0.0171 -0.0713 0.0228 0.0227 0.0080 -0.0549 -0.0154 62 H23 1s -0.0566 0.0602 0.0557 0.0226 -0.0474 0.0501 -0.0711 0.0162 -0.0677 -0.0035 63 O1 1s 0.0364 0.0098 -0.0322 -0.0315 -0.0150 0.0016 -0.0012 -0.0183 0.0539 0.0000 64 O1 1s -0.0872 0.0010 0.0210 0.0602 0.0060 -0.0616 0.0615 0.0264 -0.0304 0.0076 65 O1 2px 0.3013 0.0054 -0.0669 -0.0975 -0.0344 0.0554 -0.0185 -0.0292 0.1515 -0.0020 66 O1 2px 0.2697 -0.0160 -0.0315 -0.0746 -0.0217 0.0757 -0.0323 -0.0236 0.1078 -0.0034 67 O1 2px 0.0923 -0.0402 0.0558 0.0127 0.0158 0.0732 -0.0762 0.0085 -0.0375 0.0002 68 O1 2pz -0.0418 0.1874 0.3379 -0.0110 0.1263 0.1483 0.0894 -0.0189 0.3325 0.0066 69 O1 2pz -0.0280 0.1544 0.2897 -0.0322 0.1009 0.1093 0.0824 -0.0069 0.2585 0.0045 70 O1 2pz -0.1301 0.0544 -0.0131 0.1836 0.1685 0.2873 0.0298 -0.0033 0.1453 0.0099 71 O1 3d0 -0.0076 -0.0002 -0.0014 0.0033 0.0001 -0.0044 0.0003 -0.0004 -0.0051 -0.0002 72 O1 3d1+ -0.0045 -0.0020 -0.0019 0.0032 0.0006 0.0012 -0.0011 0.0004 0.0022 0.0005 73 O1 3d2+ 0.0089 -0.0012 -0.0020 -0.0023 -0.0021 0.0024 0.0003 -0.0005 0.0035 0.0000 74 O23 1s -0.0582 0.0255 0.0297 0.0141 -0.0396 0.0004 -0.0257 0.0172 -0.0453 -0.0076 75 O23 1s 0.1174 -0.0153 -0.0212 -0.0193 0.0991 0.0220 -0.0458 -0.0259 0.0180 0.0098 76 O23 2px 0.0520 -0.0179 -0.1982 -0.5664 0.3258 0.1632 -0.2464 -0.0822 0.0534 -0.0636 77 O23 2px 0.0593 0.0031 -0.1462 -0.4671 0.2766 0.1416 -0.2287 -0.0805 0.0242 -0.0574 78 O23 2px 0.0867 0.0016 0.1023 -0.0456 0.1078 0.1495 -0.2460 0.0206 -0.1424 -0.0024 79 O23 2py 0.4126 -0.0372 0.0317 0.2790 -0.0290 -0.1342 0.1164 0.0165 0.1270 0.0696 80 O23 2py 0.3446 0.0013 0.0357 0.2279 -0.0296 -0.1247 0.0645 0.0206 0.0875 0.0709 81 O23 2py 0.0511 0.0369 -0.0055 0.0182 -0.0182 -0.0718 0.0503 -0.0055 0.0266 0.0106 82 O23 2pz 0.1866 0.3338 -0.3350 0.1409 0.1403 0.3645 0.2909 0.0042 -0.2687 0.0691 83 O23 2pz 0.1457 0.2656 -0.2905 0.1316 0.1054 0.3066 0.2126 -0.0074 -0.2063 0.0625 84 O23 2pz -0.0324 0.1089 0.1324 0.0248 0.3695 0.3851 0.4205 0.0109 -0.1807 -0.0032 85 O23 3d2- -0.0098 -0.0013 0.0025 0.0016 -0.0050 0.0020 0.0032 0.0016 -0.0032 -0.0006 86 O23 3d1- -0.0021 0.0026 -0.0025 0.0009 -0.0010 0.0009 -0.0043 -0.0009 0.0026 -0.0003 87 O23 3d0 0.0080 -0.0013 0.0010 -0.0020 0.0041 -0.0048 -0.0049 0.0006 0.0043 0.0005 88 O23 3d1+ 0.0004 0.0016 0.0004 0.0033 -0.0020 -0.0014 0.0017 0.0021 0.0007 -0.0002 89 O23 3d2+ 0.0033 0.0007 -0.0008 0.0015 0.0017 -0.0025 0.0002 0.0019 0.0011 0.0012 90 N12 1s 0.0095 0.0742 -0.0053 -0.0546 -0.0724 -0.0663 0.0103 -0.0012 -0.0074 -0.0010 91 N12 2px -0.0233 -0.1730 0.0174 0.1345 0.1778 0.1575 -0.0281 -0.0030 0.0202 0.0023 92 N12 2px -0.0227 -0.1641 -0.0054 0.2090 0.1793 0.2459 -0.1251 0.0190 0.0528 0.0030 93 N12 2py -0.0377 -0.3019 0.0217 0.2361 0.3090 0.2803 -0.0550 0.0159 0.0305 0.0037 94 N12 2py -0.0414 -0.2660 0.0493 0.2225 0.2936 0.3038 -0.0484 0.0154 0.0211 0.0008 95 N12 2pz -0.0312 -0.2512 0.0201 0.1902 0.2344 0.2373 -0.0429 0.0046 0.0249 0.0043 96 N12 2pz -0.0375 -0.3015 0.0149 0.2261 0.3193 0.2607 -0.0190 0.0127 0.0534 0.0082 97 N3 1s 0.0037 0.0265 -0.0002 0.0284 -0.0226 0.0236 -0.0852 0.0023 0.0063 -0.0020 98 N3 2px 0.0106 0.0689 0.0006 0.0726 -0.0687 0.0688 -0.2272 0.0097 0.0158 -0.0048 99 N3 2px 0.0145 0.0260 0.0011 0.0972 -0.0363 0.0741 -0.2487 0.0161 0.0259 -0.0041 100 N3 2pz -0.0213 -0.1322 -0.0006 -0.1554 0.1159 -0.1297 0.4549 -0.0175 -0.0351 0.0099 101 N3 2pz -0.0151 -0.1665 0.0043 -0.1881 0.1560 -0.1660 0.5638 -0.0307 -0.0704 0.0109 102 N45 1s -0.0587 0.0508 -0.0479 0.0227 -0.0017 0.0165 0.0212 -0.0071 0.0521 0.0037 103 N45 2px 0.1465 -0.1238 0.1144 -0.0530 -0.0004 -0.0419 -0.0523 0.0180 -0.1338 -0.0117 104 N45 2px 0.1902 -0.0999 0.2168 -0.1157 0.0057 -0.0512 -0.0424 0.0265 -0.2118 -0.0119 105 N45 2py 0.2558 -0.2130 0.2171 -0.1004 0.0040 -0.0706 -0.0957 0.0322 -0.2301 -0.0115 106 N45 2py 0.2173 -0.1574 0.1683 -0.0643 -0.0238 -0.0583 -0.1002 0.0301 -0.2075 -0.0107 107 N45 2pz -0.2099 0.1675 -0.1789 0.0773 -0.0031 0.0531 0.0726 -0.0271 0.1895 0.0170 108 N45 2pz -0.2344 0.2497 -0.1924 0.1332 -0.0084 0.1101 0.1227 -0.0283 0.2354 0.0170 109 N6 1s 0.0100 0.0297 0.0462 -0.0139 0.0117 0.0185 0.0015 0.0073 -0.0549 -0.0004 110 N6 2px 0.0527 0.1447 0.2347 -0.0671 0.0606 0.0944 0.0056 0.0378 -0.2758 -0.0025 111 N6 2px 0.0848 0.1222 0.2714 -0.0721 0.0794 0.1061 -0.0031 0.0428 -0.3167 -0.0045 112 N6 2pz 0.0402 0.0985 0.1707 -0.0461 0.0410 0.0629 0.0021 0.0278 -0.1958 -0.0014 113 N6 2pz 0.0456 0.1308 0.1822 -0.0637 0.0481 0.0802 0.0325 0.0298 -0.2245 -0.0043 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8500 -1.2048 -1.1653 -0.1987 -0.1744 -0.1613 -0.1426 -0.1323 -0.1048 -0.0902 1 FE1 1s -0.0020 -0.0019 0.0005 0.0064 -0.0175 -0.0006 -0.0001 0.0002 0.0008 -0.0243 2 FE1 1s -0.0053 -0.0029 0.0009 0.0175 -0.0375 -0.0003 0.0030 0.0002 0.0037 -0.0539 3 FE1 1s -0.0011 -0.0107 0.0016 0.0002 -0.0407 -0.0055 -0.0122 0.0015 -0.0059 -0.0519 4 FE1 1s -0.0043 0.0384 -0.0127 -0.0242 0.3607 0.0540 0.1094 -0.0668 0.1217 0.6373 5 FE1 1s 0.0421 0.0028 0.0379 -1.7601 -1.9896 -0.3993 0.5490 0.2807 -3.3181 -0.2946 6 FE1 1s 0.0085 0.0050 0.0012 -0.0867 0.6316 0.0046 -0.7673 -0.0834 -3.4996 -2.0199 7 FE1 2px 0.0012 -0.0004 0.0003 0.0001 0.0000 0.0018 -0.0002 -0.0021 0.0004 0.0006 8 FE1 2px 0.0087 -0.0026 0.0023 0.0007 0.0003 0.0127 -0.0012 -0.0150 0.0032 0.0045 9 FE1 2px -0.0064 -0.0007 0.0002 0.0011 0.0039 -0.0105 -0.0020 -0.0002 0.0035 0.0073 10 FE1 2px -0.0100 -0.0007 0.0157 -0.0071 -0.0341 0.2746 -0.0003 -0.0618 -0.0100 -0.0757 11 FE1 2px 0.0311 -0.0032 0.0015 -0.0427 -0.0017 0.1416 -0.3037 2.2026 0.0017 -0.0714 12 FE1 2pz -0.0004 -0.0003 0.0000 -0.0012 -0.0007 -0.0002 0.0034 0.0003 -0.0027 0.0005 13 FE1 2pz -0.0031 -0.0023 -0.0001 -0.0084 -0.0050 -0.0017 0.0244 0.0022 -0.0192 0.0037 14 FE1 2pz -0.0003 0.0017 -0.0001 -0.0112 0.0170 0.0017 -0.0103 -0.0021 0.0004 0.0266 15 FE1 2pz 0.0120 -0.0425 0.0071 0.0458 -0.2020 -0.0314 0.1842 0.0643 -0.1222 -0.3352 16 FE1 2pz -0.0175 -0.0125 -0.0068 0.6033 0.8451 0.1839 -1.2748 -0.2316 2.5015 1.2550 17 FE1 3d0 -0.0585 0.0519 -0.0089 0.0001 -0.0206 -0.0037 0.0230 0.0036 -0.0197 -0.0280 18 FE1 3d0 -0.0166 0.0293 -0.0040 0.0146 -0.0026 -0.0043 0.0119 0.0017 0.0072 -0.0174 19 FE1 3d0 -0.0283 0.0179 -0.0094 0.0979 0.1453 0.0666 0.0249 -0.0283 -0.0014 0.1079 20 FE1 3d1+ -0.8159 -0.0254 0.0117 -0.0004 0.0030 -0.0090 -0.0074 -0.0204 0.0067 0.0055 21 FE1 3d1+ -0.2600 -0.0105 0.0046 -0.0004 0.0018 -0.0165 -0.0061 0.0027 0.0038 0.0031 22 FE1 3d1+ 0.0803 0.0043 -0.0181 0.0079 0.0259 -0.0436 0.1047 -0.3759 -0.0258 0.0895 23 FE1 3d2+ 0.2961 -0.0026 0.0083 -0.0006 -0.0024 0.0152 0.0060 -0.0016 -0.0049 -0.0013 24 FE1 3d2+ 0.0863 -0.0016 0.0045 -0.0012 -0.0057 0.0059 0.0000 -0.0104 -0.0019 -0.0119 25 FE1 3d2+ -0.0534 0.0052 -0.0201 0.0037 0.0483 0.0749 0.0149 0.2077 -0.0055 0.1565 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0001 0.0000 -0.0001 0.0004 -0.0006 27 FE1 4f1+ -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0004 0.0000 0.0001 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 30 FE2 1s 0.0038 0.0016 -0.0092 0.0181 -0.0137 0.0004 -0.0125 0.0009 0.0158 -0.0341 31 FE2 1s 0.0072 0.0026 -0.0179 0.0448 -0.0308 0.0004 -0.0238 0.0025 0.0358 -0.0807 32 FE2 1s 0.0041 0.0074 -0.0119 0.0253 -0.0302 0.0033 -0.0448 0.0005 0.0365 -0.0654 33 FE2 1s 0.0083 -0.0521 0.0236 -0.2828 0.1716 0.0065 0.1618 -0.0220 -0.3017 0.5203 34 FE2 1s -0.0481 -0.0003 -0.0389 1.4867 1.6266 0.4255 -1.3984 -0.3211 2.7084 2.5903 35 FE2 1s -0.0055 -0.0037 -0.0017 -0.5077 0.1647 0.0161 1.1011 0.0904 3.9267 0.3825 36 FE2 2px 0.0007 -0.0003 0.0013 -0.0002 -0.0004 0.0037 -0.0002 0.0000 -0.0004 0.0000 37 FE2 2px 0.0053 -0.0023 0.0099 -0.0011 -0.0031 0.0269 -0.0011 0.0002 -0.0026 0.0001 38 FE2 2px -0.0048 0.0006 -0.0039 -0.0019 -0.0014 -0.0045 -0.0047 0.0116 -0.0009 0.0005 39 FE2 2px 0.0165 0.0087 -0.0123 0.0366 0.0247 0.1375 0.0940 -0.2278 0.0185 -0.0362 40 FE2 2px 0.0312 -0.0054 0.0159 -0.0467 -0.0272 -1.7240 -0.0052 -1.3479 0.0076 0.0445 41 FE2 2pz 0.0002 -0.0004 -0.0003 -0.0020 -0.0022 -0.0002 -0.0012 -0.0003 -0.0007 -0.0007 42 FE2 2pz 0.0017 -0.0030 -0.0019 -0.0148 -0.0162 -0.0013 -0.0085 -0.0023 -0.0051 -0.0049 43 FE2 2pz 0.0005 0.0051 -0.0009 0.0323 0.0011 -0.0023 0.0136 0.0005 0.0190 -0.0297 44 FE2 2pz 0.0061 -0.0473 0.0060 -0.3604 -0.0981 0.0359 -0.2770 0.0038 -0.1641 0.2688 45 FE2 2pz -0.0074 -0.0043 -0.0078 1.3148 1.3202 0.0341 0.7839 0.0203 1.9056 0.6504 46 FE2 3d0 0.0057 -0.7134 0.0170 0.0207 0.0162 -0.0013 0.0174 0.0004 0.0218 0.0028 47 FE2 3d0 0.0016 -0.1975 0.0043 0.0002 -0.0024 0.0006 0.0138 -0.0032 0.0006 0.0057 48 FE2 3d0 0.0227 -0.0145 0.0195 -0.1530 -0.1198 -0.0701 0.0434 0.1147 -0.2374 -0.1075 49 FE2 3d1+ 0.0377 -0.3117 0.7335 0.0022 0.0024 -0.0192 0.0025 -0.0215 0.0037 0.0015 50 FE2 3d1+ -0.0105 -0.0803 0.1735 0.0005 -0.0009 0.0138 0.0005 -0.0040 -0.0001 -0.0043 51 FE2 3d1+ -0.0066 0.0131 -0.0512 -0.0179 -0.0142 -0.2490 0.0401 -0.2424 -0.0330 -0.0159 52 FE2 3d2+ -0.0027 0.4354 0.5573 0.0005 -0.0005 0.0107 0.0008 -0.0056 -0.0007 0.0050 53 FE2 3d2+ -0.0083 0.1107 0.1295 -0.0033 -0.0050 0.0114 -0.0005 0.0075 -0.0044 -0.0062 54 FE2 3d2+ -0.0484 -0.0033 -0.0292 0.0257 0.0409 -0.1497 0.0009 -0.1736 0.0407 0.0951 55 FE2 4f0 -0.0002 0.0008 -0.0001 -0.0002 0.0006 -0.0001 0.0007 -0.0001 0.0002 0.0010 56 FE2 4f1+ -0.0001 0.0003 -0.0006 0.0000 0.0000 -0.0003 -0.0001 -0.0001 0.0001 -0.0003 57 FE2 4f2+ -0.0004 -0.0006 -0.0007 -0.0001 0.0000 0.0005 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ 0.0000 -0.0002 0.0001 0.0002 -0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0005 59 H1 1s 0.0352 -0.0116 0.0044 -0.0073 0.0182 -0.0038 0.0192 0.0083 -0.0178 0.0340 60 H1 1s 0.0557 -0.0060 0.0162 0.0381 -0.0611 -0.0621 -0.0427 0.0039 0.0722 -0.1476 61 H23 1s -0.0358 -0.0127 -0.0061 -0.0162 0.0328 0.0032 0.0358 -0.0052 -0.0331 0.0748 62 H23 1s -0.0554 -0.0002 -0.0173 0.1012 -0.0685 0.0376 -0.0114 -0.0045 0.1377 -0.3133 63 O1 1s 0.0539 -0.0047 0.0238 -0.0230 0.0413 -0.0332 0.0302 0.0238 -0.0236 0.0501 64 O1 1s -0.0774 0.0048 -0.0433 0.0802 -0.1338 0.1799 -0.0829 -0.1070 0.0875 -0.2081 65 O1 2px 0.0809 -0.0210 0.0131 0.0175 -0.0236 0.0492 -0.0065 -0.0399 0.0145 -0.0089 66 O1 2px 0.0824 -0.0227 0.0277 -0.0120 -0.0249 0.1019 -0.0340 -0.0751 0.0073 0.0136 67 O1 2px -0.0029 -0.0016 0.0061 -0.1461 0.2006 0.3741 0.1434 -0.0804 -0.2377 0.4844 68 O1 2pz 0.0147 0.0458 -0.0064 -0.0199 -0.0049 -0.0393 0.0298 -0.0463 -0.0046 0.0215 69 O1 2pz -0.0050 0.0424 0.0060 -0.0258 0.0019 -0.0532 0.0578 -0.0607 -0.0151 0.0454 70 O1 2pz -0.0384 0.0142 0.0009 0.1907 0.1498 -0.1536 -0.1675 -0.5310 0.2720 0.0318 71 O1 3d0 -0.0021 0.0007 -0.0002 -0.0008 0.0004 -0.0037 -0.0018 0.0019 0.0006 0.0001 72 O1 3d1+ -0.0027 0.0003 0.0019 0.0011 0.0012 0.0006 -0.0007 0.0014 0.0008 0.0001 73 O1 3d2+ 0.0028 -0.0011 0.0010 0.0013 -0.0020 0.0031 -0.0010 -0.0021 0.0005 -0.0008 74 O23 1s -0.0531 -0.0052 -0.0256 -0.0444 0.0781 0.0318 0.0629 -0.0176 -0.0434 0.1140 75 O23 1s 0.0775 0.0194 0.0452 0.1540 -0.2360 -0.1719 -0.2208 0.0887 0.1891 -0.4132 76 O23 2px 0.0155 0.0687 0.0190 -0.0145 0.0064 0.0877 0.0116 -0.0588 -0.0102 -0.0110 77 O23 2px 0.0129 0.0690 0.0212 0.0136 -0.0012 0.0491 0.0318 -0.0414 0.0004 -0.0586 78 O23 2px -0.0868 0.0203 -0.0290 0.2544 -0.0158 0.6026 0.1900 -0.2575 0.2164 -0.2835 79 O23 2py 0.0841 -0.0142 0.0088 -0.0253 0.0433 0.0100 0.0329 -0.0057 -0.0241 0.0571 80 O23 2py 0.0901 -0.0076 0.0205 0.0314 0.0406 0.0730 0.1119 -0.0458 -0.0135 0.0100 81 O23 2py 0.0545 0.0015 0.0181 0.2842 -0.3591 0.0051 -0.0650 0.0510 0.3348 -1.3381 82 O23 2pz -0.0080 0.0566 -0.0172 -0.0413 -0.0123 0.0328 0.0587 0.0484 -0.0219 0.0426 83 O23 2pz 0.0078 0.0483 -0.0260 -0.0578 -0.0071 0.0337 0.0915 0.0607 -0.0389 0.0818 84 O23 2pz -0.0126 0.0353 -0.0404 0.2968 0.2415 0.4939 -0.4213 0.3299 0.3977 0.0726 85 O23 3d2- -0.0022 -0.0013 -0.0011 0.0019 -0.0029 -0.0039 -0.0026 0.0022 0.0008 -0.0017 86 O23 3d1- -0.0022 -0.0012 0.0014 -0.0018 -0.0019 -0.0003 -0.0002 0.0004 -0.0003 0.0002 87 O23 3d0 0.0023 0.0002 0.0005 -0.0013 0.0003 0.0039 -0.0029 -0.0023 0.0010 0.0009 88 O23 3d1+ -0.0007 -0.0003 0.0010 -0.0012 -0.0011 0.0011 0.0004 0.0029 -0.0008 -0.0001 89 O23 3d2+ 0.0019 0.0000 0.0002 -0.0011 0.0017 -0.0006 0.0014 0.0005 -0.0006 -0.0003 90 N12 1s 0.0089 -0.0029 0.0003 0.0088 -0.0306 0.0046 0.0249 -0.0051 -0.0124 -0.0355 91 N12 2px -0.0318 0.0064 -0.0008 -0.0104 0.0187 -0.0219 0.0050 0.0639 -0.0080 0.0268 92 N12 2px -0.0713 0.0054 0.0058 0.0037 -0.0115 -0.0013 0.0532 -0.0080 -0.0432 -0.0205 93 N12 2py -0.0481 0.0116 -0.0022 -0.0171 0.0302 -0.0006 0.0251 -0.0401 -0.0139 0.0712 94 N12 2py -0.0888 0.0129 -0.0098 0.0098 0.0193 0.0287 0.1477 -0.1410 -0.0901 0.1507 95 N12 2pz -0.0421 0.0099 -0.0018 -0.0053 0.0443 0.0063 -0.0731 -0.0234 0.0769 0.0927 96 N12 2pz -0.0702 0.0119 0.0004 -0.0136 0.0122 0.0029 -0.0321 -0.0766 0.0755 0.0835 97 N3 1s -0.0105 -0.0005 0.0002 0.0044 -0.0131 -0.0077 0.0066 0.0096 -0.0034 -0.0159 98 N3 2px -0.0242 -0.0006 0.0000 0.0071 0.0026 -0.0080 -0.0375 0.0014 0.0325 0.0154 99 N3 2px -0.0649 -0.0003 0.0004 -0.0071 0.0351 0.0143 -0.0862 -0.1464 0.0917 0.0659 100 N3 2pz 0.0706 0.0034 -0.0004 -0.0107 0.0200 0.0137 0.0039 0.0072 0.0076 0.0536 101 N3 2pz 0.1210 0.0055 -0.0030 -0.0244 0.0027 0.0095 0.0499 0.0726 -0.0286 0.0677 102 N45 1s 0.0111 0.0015 0.0004 0.0456 -0.0005 0.0143 0.0078 0.0052 0.0247 -0.0405 103 N45 2px -0.0273 0.0010 -0.0075 -0.0167 0.0266 -0.1020 0.0218 -0.0362 -0.0088 0.0281 104 N45 2px -0.0309 -0.0011 -0.0272 0.0320 0.0568 -0.1109 0.1179 -0.0374 0.0042 -0.0301 105 N45 2py -0.0503 -0.0065 -0.0129 -0.0284 0.0396 0.0464 0.0399 0.0444 -0.0369 0.1014 106 N45 2py -0.0509 -0.0064 -0.0260 0.0708 0.1107 0.1325 0.1771 0.1452 -0.0209 0.1787 107 N45 2pz 0.0409 0.0088 0.0105 0.0966 0.0417 -0.0046 0.0751 0.0182 0.1119 -0.0601 108 N45 2pz 0.0479 -0.0009 0.0385 0.0402 -0.0611 -0.0382 -0.0393 0.0730 0.1783 -0.2394 109 N6 1s -0.0118 0.0033 -0.0003 0.0230 0.0014 -0.0153 0.0039 -0.0001 0.0140 -0.0193 110 N6 2px -0.0602 0.0135 -0.0133 0.0171 -0.0211 -0.0064 -0.0238 0.0171 0.0209 -0.0481 111 N6 2px -0.0724 0.0187 -0.0462 -0.0186 -0.0453 0.1112 -0.1009 0.0547 0.0336 -0.0578 112 N6 2pz -0.0431 0.0144 -0.0094 0.0491 0.0231 0.0004 0.0441 0.0002 0.0553 -0.0400 113 N6 2pz -0.0413 0.0120 -0.0302 0.0284 -0.0093 0.0399 0.0319 0.0129 0.0794 -0.1197 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0775 -0.0559 -0.0412 -0.0300 -0.0261 -0.0201 -0.0052 0.0073 0.0111 0.0325 1 FE1 1s 0.0028 -0.0016 -0.0018 -0.0027 0.0050 -0.0083 0.0019 0.0182 0.0154 -0.0015 2 FE1 1s 0.0058 -0.0031 -0.0005 -0.0032 0.0112 -0.0177 0.0003 0.0410 0.0133 0.0058 3 FE1 1s 0.0073 -0.0053 -0.0176 -0.0167 0.0090 -0.0192 0.0179 0.0410 0.1162 -0.0393 4 FE1 1s -0.1327 -0.0088 0.3865 0.0452 0.5910 -0.1111 0.4248 0.5244 -2.0868 0.6571 5 FE1 1s -0.1766 0.2127 3.8169 0.2122 -2.5374 0.4256 -0.0250 -5.1417 -0.7587 -2.4133 6 FE1 1s 0.2428 0.2745 1.9187 0.3097 -0.5219 0.2469 -0.4521 -1.8058 -0.8096 -0.5213 7 FE1 2px 0.0023 0.0002 0.0006 -0.0009 -0.0011 0.0027 -0.0014 0.0006 -0.0004 -0.0016 8 FE1 2px 0.0169 0.0013 0.0042 -0.0064 -0.0080 0.0195 -0.0100 0.0042 -0.0028 -0.0114 9 FE1 2px 0.0196 -0.0027 0.0021 -0.0162 0.0015 0.0071 0.0030 -0.0118 -0.0063 0.0069 10 FE1 2px -0.5003 -0.1431 -0.0275 0.3938 0.0397 0.1412 -0.0893 0.0495 0.0123 -0.0493 11 FE1 2px 0.0940 1.1499 0.0592 0.2233 -0.4331 0.5168 -0.3472 1.0735 0.1592 -1.0316 12 FE1 2pz -0.0008 -0.0008 0.0000 -0.0004 -0.0009 -0.0032 0.0040 0.0079 -0.0044 -0.0006 13 FE1 2pz -0.0056 -0.0054 0.0003 -0.0027 -0.0061 -0.0228 0.0290 0.0575 -0.0321 -0.0046 14 FE1 2pz -0.0091 -0.0053 0.0067 0.0077 -0.0403 -0.0175 0.0182 -0.0157 0.0068 -0.0131 15 FE1 2pz 0.0846 0.0267 -0.3325 -0.1615 0.1896 0.2433 -0.6081 0.3763 0.5920 0.0890 16 FE1 2pz -0.2049 -0.2994 -1.2824 -0.2787 1.1138 -0.4977 1.1310 3.6189 0.5421 1.3615 17 FE1 3d0 0.0044 -0.0006 0.0026 -0.0025 0.0317 -0.0103 0.0675 0.0377 0.0854 0.0157 18 FE1 3d0 0.0034 0.0009 0.0209 -0.0018 0.0284 -0.0090 0.0854 0.0089 -0.0002 -0.0122 19 FE1 3d0 0.0118 0.0369 -0.3209 0.3062 -0.4841 -0.0769 -0.4152 -0.9791 0.1198 0.1052 20 FE1 3d1+ -0.0149 -0.0248 0.0019 0.0175 -0.0097 0.0647 -0.0040 -0.0078 -0.0080 0.0066 21 FE1 3d1+ 0.0145 0.0037 0.0019 0.0064 -0.0192 0.0420 -0.0025 0.0036 0.0016 0.0028 22 FE1 3d1+ 0.1527 -0.0196 -0.0254 0.0164 0.3168 -0.2136 0.1597 -0.2686 -0.1440 0.2499 23 FE1 3d2+ 0.0135 0.0163 -0.0013 0.0018 -0.0198 0.0397 0.0109 0.0252 0.0090 -0.0120 24 FE1 3d2+ -0.0159 -0.0240 0.0022 -0.0046 -0.0298 0.0311 -0.0047 0.0254 0.0171 -0.0159 25 FE1 3d2+ 0.3146 0.5316 -0.0362 0.3161 0.3427 -0.1100 0.1429 -0.1309 -0.1912 0.1752 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 0.0007 0.0009 -0.0022 -0.0006 0.0007 0.0006 27 FE1 4f1+ -0.0004 -0.0007 0.0000 -0.0003 0.0002 -0.0003 -0.0003 0.0002 -0.0001 -0.0009 28 FE1 4f2+ -0.0003 0.0002 -0.0001 -0.0006 0.0002 -0.0014 0.0001 -0.0008 0.0003 0.0008 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0002 0.0005 -0.0003 -0.0007 -0.0001 -0.0013 0.0002 30 FE2 1s 0.0005 -0.0016 0.0090 0.0103 -0.0381 -0.0020 -0.0447 0.0176 0.0492 0.0936 31 FE2 1s 0.0028 -0.0039 0.0136 0.0228 -0.0877 -0.0057 -0.0897 0.0371 0.0919 0.1975 32 FE2 1s -0.0056 -0.0027 0.0491 0.0280 -0.0900 -0.0015 -0.1561 0.0530 0.1998 0.2900 33 FE2 1s -0.0402 -0.0294 -0.2438 0.0525 -0.0339 -0.3215 1.7315 -0.3532 -2.4914 -2.1209 34 FE2 1s -0.3323 -0.3653 -3.4016 -0.1207 1.4992 -0.6297 -0.7387 5.4876 3.9317 3.5810 35 FE2 1s 0.0764 -0.1890 -2.1289 -0.3725 0.9453 -0.0370 0.3640 1.5589 0.4164 0.2839 36 FE2 2px 0.0020 0.0000 0.0000 -0.0031 -0.0043 0.0040 -0.0012 0.0037 0.0017 -0.0055 37 FE2 2px 0.0149 -0.0003 0.0002 -0.0225 -0.0320 0.0292 -0.0087 0.0272 0.0124 -0.0407 38 FE2 2px 0.0064 0.0058 -0.0008 0.0096 -0.0166 0.0204 -0.0073 0.0197 0.0053 -0.0252 39 FE2 2px -0.3394 -0.3444 0.0039 -0.1142 0.3687 -0.3623 0.1860 -0.4892 -0.1317 0.6092 40 FE2 2px 1.1070 -0.4248 0.1234 -1.4908 -0.7142 -0.3603 -0.1934 0.0346 0.2463 -0.2399 41 FE2 2pz 0.0014 0.0007 -0.0025 -0.0030 0.0107 0.0034 -0.0007 -0.0028 0.0028 -0.0052 42 FE2 2pz 0.0103 0.0052 -0.0180 -0.0218 0.0787 0.0252 -0.0055 -0.0204 0.0210 -0.0381 43 FE2 2pz 0.0089 0.0040 -0.0034 0.0001 0.0137 0.0061 0.0127 -0.0449 -0.0247 -0.0145 44 FE2 2pz -0.1802 -0.1066 0.1279 0.1110 -0.6903 -0.2682 -0.1023 1.1852 0.1162 0.7205 45 FE2 2pz 0.1260 -0.1286 -2.9669 -0.6849 1.9887 0.3098 -0.8556 2.2669 1.2522 0.8027 46 FE2 3d0 -0.0036 0.0048 0.0742 0.0064 0.0131 0.0008 0.0231 -0.0255 0.0287 0.0002 47 FE2 3d0 0.0018 0.0066 0.0359 -0.0009 0.0707 -0.0026 0.0508 0.0069 -0.0457 -0.0122 48 FE2 3d0 -0.0631 -0.1233 -0.4865 -0.2800 -0.8402 0.1779 -1.1480 1.0279 0.7139 0.2474 49 FE2 3d1+ -0.0011 0.0511 0.0000 0.0072 0.0056 -0.0123 0.0048 -0.0056 -0.0039 0.0151 50 FE2 3d1+ -0.0344 0.0021 -0.0033 0.0101 -0.0019 0.0057 -0.0009 0.0015 0.0041 -0.0122 51 FE2 3d1+ 0.0420 -0.3160 0.0552 -0.2647 0.0214 -0.0339 -0.0944 0.0483 0.0484 -0.1182 52 FE2 3d2+ 0.0468 -0.0318 0.0044 -0.0107 -0.0012 -0.0078 -0.0076 0.0037 -0.0012 -0.0027 53 FE2 3d2+ -0.0164 -0.0302 0.0040 -0.0043 -0.0017 0.0107 -0.0111 0.0115 0.0062 -0.0112 54 FE2 3d2+ 0.3817 0.3316 -0.0684 0.0770 -0.0021 -0.2397 0.1485 -0.2159 -0.0362 0.2229 55 FE2 4f0 -0.0008 0.0004 0.0021 0.0005 0.0007 -0.0003 0.0014 0.0002 -0.0015 -0.0006 56 FE2 4f1+ -0.0012 0.0005 0.0002 -0.0018 -0.0013 0.0010 0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0012 -0.0014 0.0005 -0.0014 -0.0008 0.0007 0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 0.0000 0.0000 -0.0008 0.0008 59 H1 1s -0.0301 -0.0489 -0.0144 0.0058 -0.0113 0.0140 0.0266 0.0052 -0.0797 -0.0069 60 H1 1s 0.2974 0.2939 0.0529 -0.1413 -0.1383 -0.0995 0.1000 0.1400 -0.2406 -0.2116 61 H23 1s 0.0065 0.0405 -0.0233 0.0023 -0.0482 -0.0504 0.0118 0.0374 -0.1337 -0.0502 62 H23 1s -0.2098 -0.2714 0.0487 0.1168 0.1320 0.0444 0.3343 0.0106 -0.5808 -0.2794 63 O1 1s -0.0458 -0.0399 -0.0001 0.0277 0.0151 -0.0110 0.0489 -0.0206 -0.0394 -0.0005 64 O1 1s 0.0532 0.0371 0.0167 -0.0456 -0.0508 0.0560 -0.1294 0.0795 0.1269 0.0118 65 O1 2px 0.0747 0.1173 0.0268 -0.0175 0.0416 -0.0477 0.0131 -0.0159 0.0611 -0.0673 66 O1 2px 0.0278 0.1269 0.0313 -0.0042 0.0360 -0.0816 -0.0382 -0.0405 0.1802 -0.0735 67 O1 2px -1.5187 -1.6282 -0.1960 0.7462 0.0713 0.2894 0.3222 -0.2565 -0.8132 0.9241 68 O1 2pz -0.0170 0.0156 0.0521 0.0491 0.0924 0.0297 -0.0197 0.0458 -0.0483 -0.0511 69 O1 2pz -0.0164 0.0152 0.0796 0.0441 0.2212 0.0423 -0.0153 0.0754 -0.1006 -0.0427 70 O1 2pz 0.2352 -0.3088 -0.4017 -0.3117 -0.6924 -0.7159 0.5270 -1.1601 0.2894 0.3041 71 O1 3d0 -0.0020 0.0014 0.0001 0.0015 0.0021 -0.0028 0.0004 -0.0031 0.0017 0.0027 72 O1 3d1+ 0.0003 -0.0010 -0.0014 -0.0003 -0.0025 -0.0024 0.0044 -0.0065 -0.0021 -0.0049 73 O1 3d2+ 0.0016 0.0018 -0.0013 -0.0028 -0.0027 -0.0006 0.0007 0.0026 -0.0093 -0.0050 74 O23 1s 0.0152 0.0353 0.0122 -0.0231 -0.0425 -0.0139 0.0483 0.0268 -0.0568 -0.0980 75 O23 1s 0.0539 -0.0201 0.0149 0.0568 0.1269 0.0258 -0.1068 -0.0708 0.1437 0.4111 76 O23 2px -0.0848 0.0357 -0.0169 -0.0880 -0.1272 -0.0480 -0.1046 0.0918 -0.0121 -0.0567 77 O23 2px -0.1152 0.0423 -0.0128 -0.1344 -0.1754 -0.0829 -0.1308 0.1640 -0.0827 -0.1415 78 O23 2px -0.0914 -0.1710 -0.1596 1.2856 1.9686 0.2768 1.0516 -1.6176 -0.1463 1.2705 79 O23 2py 0.1060 0.0949 -0.0377 0.0549 -0.0626 -0.0829 -0.0475 0.0470 -0.0834 0.1265 80 O23 2py 0.0913 0.1139 -0.0354 0.0829 0.0368 -0.1269 0.0104 0.0578 -0.2772 0.1808 81 O23 2py -1.1248 -1.5093 0.1906 -0.2639 0.8534 0.9199 -0.0540 -0.5032 1.1024 -0.7682 82 O23 2pz 0.0134 -0.0106 0.1050 -0.1188 0.1411 -0.0033 0.0115 0.0353 -0.0710 -0.0478 83 O23 2pz 0.0127 -0.0008 0.1622 -0.1899 0.3065 0.0357 0.0074 0.0984 -0.1355 -0.0392 84 O23 2pz -0.1658 0.3842 -0.8560 1.6197 -0.8887 -0.2020 0.5629 -0.8907 0.3398 -0.8288 85 O23 3d2- -0.0031 -0.0037 -0.0029 0.0028 0.0000 -0.0024 0.0027 0.0007 -0.0165 -0.0035 86 O23 3d1- 0.0016 -0.0035 0.0035 -0.0018 0.0056 -0.0013 -0.0092 0.0061 0.0022 0.0139 87 O23 3d0 0.0022 -0.0012 0.0014 -0.0014 -0.0009 0.0050 -0.0007 -0.0009 0.0041 -0.0010 88 O23 3d1+ -0.0028 0.0044 0.0009 -0.0036 0.0010 0.0065 -0.0006 0.0040 0.0023 0.0102 89 O23 3d2+ -0.0033 -0.0024 0.0017 -0.0015 0.0003 -0.0012 -0.0027 -0.0003 0.0107 0.0017 90 N12 1s 0.0065 -0.0023 0.0040 -0.0006 0.0141 -0.0028 -0.0014 0.0634 -0.0363 0.0109 91 N12 2px -0.0558 -0.0182 -0.0164 -0.0635 0.0315 -0.2234 0.0291 -0.1529 0.0444 0.0911 92 N12 2px -0.2927 -0.2215 -0.0979 -0.1625 -0.0025 -0.6104 -0.0345 -0.4515 0.1956 0.3157 93 N12 2py 0.0176 0.0032 -0.0252 0.0771 -0.0554 0.1540 0.1081 -0.0579 0.0624 0.0361 94 N12 2py 0.1394 0.1393 -0.1813 0.3407 -0.0836 0.4248 0.2677 -0.2309 0.1495 0.2829 95 N12 2pz -0.0336 -0.0224 0.0412 -0.0319 0.0119 -0.0152 -0.2272 -0.1788 -0.0878 -0.0928 96 N12 2pz -0.0807 -0.0630 0.1371 -0.1179 0.0770 -0.0091 -0.5989 -0.4762 -0.2168 -0.4248 97 N3 1s 0.0004 0.0017 0.0017 -0.0046 0.0109 -0.0089 0.0033 0.0231 -0.0196 0.0156 98 N3 2px 0.0144 0.0154 0.0160 0.0166 0.0100 0.0879 -0.0396 -0.0859 -0.0527 0.0994 99 N3 2px -0.0004 0.0216 0.0873 0.0741 0.1089 0.2320 -0.0163 -0.2822 -0.1838 0.3238 100 N3 2pz 0.0133 0.0314 0.0054 0.0128 -0.0371 0.0747 -0.0573 -0.0872 -0.0044 -0.0243 101 N3 2pz 0.0707 0.1035 0.0351 0.0179 -0.0204 0.2103 -0.1069 -0.2249 -0.0188 -0.0809 102 N45 1s 0.0022 -0.0110 -0.0001 0.0135 -0.0751 -0.0084 -0.0054 0.0027 -0.0163 0.0240 103 N45 2px -0.1946 0.1650 0.0319 0.2040 0.1066 -0.0521 -0.0283 0.0234 0.0233 -0.1041 104 N45 2px -0.7180 0.3611 0.0832 0.5785 0.2807 -0.1165 -0.1721 0.0583 0.0718 -0.3787 105 N45 2py 0.1116 -0.1353 0.0891 0.0206 0.0933 -0.0086 0.0197 0.0056 0.0075 -0.1310 106 N45 2py 0.4472 -0.3144 0.1763 0.0142 0.1337 -0.0675 0.0301 -0.1080 -0.0388 -0.3819 107 N45 2pz 0.0710 -0.0786 0.2649 0.1485 -0.1752 -0.0925 -0.0396 0.0270 0.0702 0.0311 108 N45 2pz 0.1355 -0.2859 0.6953 0.5492 -1.3386 -0.3281 -0.5367 0.4627 0.5955 0.1104 109 N6 1s -0.0022 0.0063 0.0005 0.0144 -0.0231 -0.0139 0.0035 -0.0093 -0.0180 0.0330 110 N6 2px 0.0120 -0.0361 -0.0427 0.1663 -0.0035 -0.0629 -0.0571 0.0049 0.0056 0.0552 111 N6 2px 0.0256 -0.0828 -0.0981 0.5391 0.1192 -0.2901 -0.0748 -0.0452 -0.0054 0.3705 112 N6 2pz -0.0965 0.0743 0.1216 -0.0756 -0.0872 0.0395 0.0607 -0.0303 -0.0034 0.0864 113 N6 2pz -0.2954 0.1835 0.3230 -0.2491 -0.5036 0.0802 0.0667 -0.0063 0.0808 0.4551 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0490 0.0751 0.0879 0.1132 0.1206 0.1556 0.1591 0.1951 0.2028 0.2183 1 FE1 1s -0.0337 -0.0098 -0.0651 -0.0003 0.0805 -0.0238 0.0329 -0.0058 0.0105 -0.0072 2 FE1 1s -0.0660 -0.0191 -0.1246 0.0086 0.1589 -0.0256 0.0470 0.0032 0.0135 -0.0121 3 FE1 1s -0.1094 -0.0365 -0.2345 -0.0435 0.2652 -0.1771 0.1941 -0.0807 0.0658 -0.0342 4 FE1 1s 0.7453 0.7864 1.8333 1.2640 -0.2133 2.4240 -2.2949 0.1829 -0.4345 0.1798 5 FE1 1s -1.6223 4.6489 5.0936 4.8777 6.5685 -4.2385 5.4361 4.0880 2.8385 -2.3428 6 FE1 1s -0.2050 0.5385 0.5336 0.5080 0.4008 -0.3124 0.4541 0.3365 0.0377 -0.1041 7 FE1 2px 0.0020 0.0045 -0.0028 0.0028 0.0003 -0.0120 -0.0114 -0.0027 -0.0058 -0.0004 8 FE1 2px 0.0143 0.0329 -0.0206 0.0204 0.0025 -0.0873 -0.0826 -0.0199 -0.0421 -0.0030 9 FE1 2px 0.0130 0.0315 -0.0298 0.0269 -0.0055 -0.0659 -0.0635 -0.0145 -0.0448 -0.0188 10 FE1 2px -0.1992 -0.7960 0.6542 -0.3840 0.2103 0.8514 0.8926 0.1258 0.7129 0.2945 11 FE1 2px -0.4634 0.4006 0.6837 -0.6447 0.4034 -0.6380 -0.6921 0.1648 -0.0009 -0.4985 12 FE1 2pz -0.0008 -0.0004 -0.0026 -0.0021 -0.0007 -0.0093 0.0109 0.0006 -0.0006 -0.0005 13 FE1 2pz -0.0054 -0.0029 -0.0186 -0.0156 -0.0055 -0.0679 0.0790 0.0039 -0.0041 -0.0037 14 FE1 2pz -0.0216 0.0153 0.0014 0.0102 0.0233 -0.0688 0.0800 0.0412 -0.0143 -0.0070 15 FE1 2pz 0.3440 -0.6602 -0.1171 -0.8580 -1.7151 0.6785 -1.0871 -0.7366 0.4205 0.2147 16 FE1 2pz 0.7202 -1.5620 -1.5941 -1.4707 -1.4737 1.0095 -1.3951 -1.2935 -0.5038 0.5001 17 FE1 3d0 -0.0065 0.0186 0.0207 0.0267 0.0518 0.0363 -0.0310 -0.0909 0.0314 -0.0053 18 FE1 3d0 0.0085 0.0564 0.0710 0.0513 0.0536 0.0270 -0.0188 -0.1233 0.0355 -0.0038 19 FE1 3d0 -0.4572 -0.2464 -0.9455 -0.0386 0.2680 -0.2684 0.5091 3.1168 -1.5236 0.0903 20 FE1 3d1+ 0.0193 0.0000 -0.0013 -0.0058 0.0035 -0.0441 -0.0326 -0.0044 0.0045 -0.0304 21 FE1 3d1+ 0.0209 0.0103 0.0002 -0.0298 0.0078 0.0167 0.0279 0.0001 0.0480 -0.0240 22 FE1 3d1+ -0.2798 -0.0773 0.0122 0.0878 -0.0920 0.1531 -0.0190 -0.0451 -0.2607 -0.3361 23 FE1 3d2+ 0.0074 0.0164 -0.0024 0.0011 -0.0006 0.0187 0.0260 0.0074 0.0495 -0.0025 24 FE1 3d2+ 0.0267 0.0116 -0.0059 0.0197 0.0010 -0.0223 0.0048 0.0077 0.0457 0.0475 25 FE1 3d2+ -0.5380 -0.1633 0.1262 -0.1489 -0.0363 -0.0665 -0.3757 0.0630 -0.7198 -0.1460 26 FE1 4f0 -0.0013 0.0009 -0.0003 0.0010 0.0017 0.0009 0.0003 0.0017 -0.0007 -0.0001 27 FE1 4f1+ -0.0020 0.0004 0.0002 0.0004 -0.0012 0.0000 -0.0004 -0.0005 0.0001 -0.0026 28 FE1 4f2+ 0.0013 -0.0005 0.0001 -0.0003 0.0003 0.0007 0.0008 0.0006 0.0013 0.0017 29 FE1 4f3+ -0.0002 -0.0004 -0.0005 0.0006 0.0014 0.0013 -0.0017 -0.0010 0.0005 0.0000 30 FE2 1s -0.0238 0.0216 0.0230 0.0268 0.0082 0.0110 -0.0087 -0.0171 -0.0122 0.0058 31 FE2 1s -0.0522 0.0445 0.0496 0.0624 0.0270 0.0348 -0.0323 -0.0440 -0.0196 0.0135 32 FE2 1s -0.0655 0.0723 0.0689 0.0584 -0.0199 -0.0200 0.0390 -0.0203 -0.0692 0.0148 33 FE2 1s 0.4273 -0.3184 -0.3818 0.1447 1.2208 1.5193 -1.7565 -1.1257 1.1806 -0.1288 34 FE2 1s 0.5816 -4.8933 -6.1456 -5.3248 -6.2263 2.7844 -3.9603 -3.4432 -3.0575 2.2715 35 FE2 1s 0.4251 -0.5151 -0.3466 -0.5769 -0.7192 0.1857 -0.3173 -0.5379 -0.0823 0.1328 36 FE2 2px 0.0018 -0.0104 0.0001 0.0166 -0.0023 -0.0013 0.0009 -0.0026 -0.0041 -0.0019 37 FE2 2px 0.0132 -0.0771 0.0005 0.1227 -0.0168 -0.0096 0.0070 -0.0195 -0.0301 -0.0143 38 FE2 2px -0.0082 -0.0525 -0.0004 0.0671 -0.0173 -0.0085 -0.0049 -0.0099 -0.0161 -0.0390 39 FE2 2px 0.1980 1.2594 -0.2631 -1.3277 0.2175 0.1517 -0.0247 0.1702 0.2652 0.7277 40 FE2 2px 1.0069 0.1179 -0.4030 0.5194 -0.0605 0.6949 0.6689 -0.0682 -0.0939 -0.1203 41 FE2 2pz -0.0002 -0.0004 -0.0017 0.0040 0.0112 0.0082 -0.0084 0.0034 0.0040 -0.0022 42 FE2 2pz -0.0012 -0.0029 -0.0129 0.0298 0.0828 0.0611 -0.0624 0.0252 0.0301 -0.0162 43 FE2 2pz -0.0096 0.0386 0.0337 0.0544 0.0701 0.0241 -0.0135 0.0179 -0.0010 -0.0075 44 FE2 2pz 0.1978 -0.5943 -0.3476 -0.8586 -1.3350 0.1341 -0.4560 -1.5705 0.3813 0.2581 45 FE2 2pz 0.5910 -1.5444 -1.5929 -1.6846 -2.0382 0.7701 -1.1474 -1.1136 -0.6209 0.5642 46 FE2 3d0 -0.0120 0.0213 0.0027 0.0211 0.0463 0.0120 -0.0001 -0.0480 -0.0144 0.0044 47 FE2 3d0 0.0179 0.0273 0.0196 0.0180 0.0140 0.0365 -0.0234 -0.0527 -0.0113 0.0055 48 FE2 3d0 0.1191 -1.1177 -0.3941 -0.9648 -1.2503 -0.2839 -0.3614 0.4065 1.3153 -0.1969 49 FE2 3d1+ -0.0159 0.0129 0.0146 -0.0453 0.0169 0.0010 -0.0090 -0.0064 -0.0475 0.0368 50 FE2 3d1+ 0.0030 -0.0349 -0.0124 0.0461 -0.0088 0.0024 -0.0051 -0.0124 -0.0533 0.0102 51 FE2 3d1+ 0.3588 0.2583 0.0817 0.1514 0.0959 -0.2632 0.0264 0.2906 1.4430 0.3231 52 FE2 3d2+ 0.0023 0.0234 0.0117 -0.0139 0.0064 -0.0272 -0.0131 0.0106 0.0888 -0.0242 53 FE2 3d2+ 0.0230 0.0076 -0.0066 0.0329 -0.0102 -0.0329 -0.0151 0.0158 0.0634 0.0333 54 FE2 3d2+ -0.1613 -0.3719 -0.1859 -0.1023 -0.0258 0.8250 0.4706 -0.3060 -2.0391 0.4804 55 FE2 4f0 0.0007 0.0006 0.0010 0.0010 -0.0004 -0.0004 0.0011 0.0009 -0.0011 0.0002 56 FE2 4f1+ -0.0002 -0.0001 -0.0008 0.0016 -0.0010 0.0000 0.0000 -0.0005 0.0001 -0.0038 57 FE2 4f2+ -0.0001 -0.0009 -0.0009 0.0015 -0.0009 0.0001 -0.0005 -0.0004 -0.0013 -0.0028 58 FE2 4f3+ 0.0000 0.0011 0.0006 0.0019 0.0020 0.0016 -0.0018 -0.0004 0.0010 -0.0004 59 H1 1s -0.0077 0.0017 0.0010 -0.0284 -0.0843 -0.0203 0.0380 0.0284 0.0034 -0.1591 60 H1 1s 0.0867 0.0197 0.0810 -0.3083 -0.7850 -0.1706 0.5436 0.0875 -0.1618 -2.1906 61 H23 1s 0.0702 -0.0182 0.0335 -0.0420 -0.1056 -0.0783 0.0554 0.0716 -0.0367 0.1698 62 H23 1s 0.4724 -0.0578 0.3614 -0.3149 -0.8817 -1.0340 0.6964 0.3591 -0.1670 2.2105 63 O1 1s 0.0090 0.0042 0.0230 -0.0494 -0.0721 -0.0046 0.0588 -0.0105 0.0183 -0.0253 64 O1 1s 0.0015 -0.0892 -0.1378 0.5328 0.3808 0.0111 -0.6071 -0.0393 -0.0395 0.2019 65 O1 2px 0.0620 0.0162 0.0403 -0.0418 -0.0002 -0.0138 0.0094 0.0008 0.0458 0.2182 66 O1 2px 0.1107 -0.0086 0.0335 -0.1251 0.0713 -0.0247 0.0301 0.1038 0.1823 0.7141 67 O1 2px -0.4000 -0.2993 -0.3945 0.5671 0.6069 0.3143 -0.9574 0.2170 0.5761 1.7740 68 O1 2pz -0.0505 -0.0098 0.0307 -0.0746 0.0859 -0.0859 -0.0064 0.0341 -0.0178 -0.0010 69 O1 2pz -0.0912 0.0059 0.1652 -0.1410 0.1960 -0.2017 -0.0157 0.0912 -0.0489 0.0182 70 O1 2pz 0.7754 0.7297 -3.0190 -0.3173 -1.0550 1.3531 -0.0775 -0.3221 -1.7884 0.8540 71 O1 3d0 -0.0002 -0.0005 0.0008 -0.0018 0.0075 0.0135 -0.0057 -0.0023 -0.0076 0.0070 72 O1 3d1+ 0.0007 0.0060 -0.0149 -0.0040 0.0025 -0.0030 -0.0006 -0.0018 0.0000 -0.0011 73 O1 3d2+ 0.0022 -0.0007 0.0009 -0.0022 -0.0077 0.0009 -0.0022 0.0061 -0.0041 -0.0162 74 O23 1s 0.0725 0.0061 0.0631 -0.0122 -0.1138 -0.0962 0.0441 -0.0547 -0.0445 0.0364 75 O23 1s -0.2923 0.0426 -0.1672 -0.0694 0.7706 0.9811 -0.4371 0.2116 0.2733 -0.2738 76 O23 2px 0.0734 0.0095 0.0205 -0.0066 0.1117 0.0183 -0.0361 -0.0111 -0.1934 0.0663 77 O23 2px 0.1996 0.0585 0.1281 -0.0784 0.2135 0.0965 -0.0262 -0.0832 -0.4737 0.2066 78 O23 2px -1.5523 -0.8827 -0.3509 0.6844 -1.4869 -0.8823 0.4859 -0.5340 -1.4570 1.4650 79 O23 2py -0.0324 0.0221 -0.0290 0.0136 0.0771 0.0032 0.0146 0.0762 0.1686 0.2000 80 O23 2py 0.0400 0.1433 0.0856 0.0514 0.1241 -0.0439 0.0694 0.0555 0.4971 0.6791 81 O23 2py 0.8698 0.5531 0.5956 -0.6493 -0.7963 -1.5721 1.2716 -0.2890 0.9262 1.3200 82 O23 2pz 0.0533 -0.0002 -0.1264 0.0827 0.0566 -0.0023 0.1447 0.0782 0.0035 -0.0316 83 O23 2pz 0.1458 0.0984 -0.1531 0.2354 0.0738 0.0132 0.3144 0.2003 -0.0170 -0.0842 84 O23 2pz -1.5903 -2.6118 -1.1929 -1.7970 -0.3987 0.3007 -1.7115 -0.1954 -1.3539 0.5929 85 O23 3d2- 0.0079 -0.0017 0.0032 -0.0114 -0.0093 0.0040 0.0024 0.0184 0.0129 0.0145 86 O23 3d1- 0.0055 0.0146 0.0085 0.0007 -0.0108 -0.0015 -0.0111 0.0036 -0.0005 -0.0031 87 O23 3d0 -0.0003 0.0014 -0.0001 0.0109 0.0113 0.0102 -0.0196 -0.0054 0.0141 -0.0089 88 O23 3d1+ 0.0053 0.0008 0.0037 0.0080 -0.0077 0.0102 0.0056 0.0021 -0.0058 0.0018 89 O23 3d2+ 0.0003 0.0076 0.0021 -0.0100 0.0108 0.0067 0.0081 -0.0037 0.0173 -0.0094 90 N12 1s -0.0018 -0.0149 -0.0561 -0.0191 0.0273 -0.0544 -0.0197 -0.0250 -0.0178 0.0052 91 N12 2px 0.1404 -0.1820 0.1227 0.0469 0.0070 -0.0663 -0.0613 0.0298 0.0226 -0.0402 92 N12 2px 0.5683 -0.8413 0.4662 0.1383 -0.0527 -0.1179 -0.2479 0.4903 0.3119 -0.1429 93 N12 2py 0.0945 0.0697 0.0598 -0.0141 -0.0568 0.0746 -0.0370 0.0845 -0.0609 0.0358 94 N12 2py 0.1625 0.0659 0.1411 -0.2248 -0.4531 0.9193 -0.1600 1.0308 -0.5096 0.0421 95 N12 2pz -0.1143 0.0555 0.0155 0.0403 -0.1311 0.0530 -0.0114 -0.1601 0.0164 0.0870 96 N12 2pz -0.2808 0.1935 0.2763 0.0684 -0.7809 0.8175 -0.1232 -1.6228 0.6638 0.3614 97 N3 1s -0.0063 -0.0208 -0.0273 -0.0057 0.0057 0.0331 0.0482 -0.0082 0.0109 0.0008 98 N3 2px 0.1421 -0.0867 -0.0404 -0.0377 0.0713 -0.0483 0.0185 -0.0552 0.0157 -0.0084 99 N3 2px 0.4360 -0.3766 -0.0022 -0.1896 0.4728 -0.0677 0.5063 -0.6350 0.3562 -0.1602 100 N3 2pz 0.0795 0.0069 0.0724 -0.0420 -0.0009 -0.0106 -0.0555 -0.0956 0.0057 -0.0581 101 N3 2pz 0.2840 0.0507 0.2989 -0.1204 -0.1137 -0.2006 -0.6623 -0.7090 0.0127 -0.1211 102 N45 1s 0.0077 0.0082 0.0301 0.0620 0.0005 -0.0065 0.0415 -0.0141 -0.0066 0.0140 103 N45 2px 0.1095 0.0457 -0.1357 0.0324 -0.0511 -0.0122 -0.0495 0.0374 0.1062 -0.0535 104 N45 2px 0.4819 0.3826 -0.5974 0.2392 -0.2019 -0.2738 -0.3910 0.4373 1.2953 -0.4217 105 N45 2py 0.0268 -0.0972 -0.0254 -0.1332 0.0176 0.0507 -0.0353 0.0387 0.0097 0.0213 106 N45 2py -0.1319 -0.4254 -0.0662 -0.9042 0.2590 0.4507 -0.2421 0.3764 -0.4801 0.0582 107 N45 2pz 0.0368 -0.0160 -0.0509 -0.0059 -0.0292 0.0485 -0.0234 0.0309 -0.0362 -0.0395 108 N45 2pz 0.2351 -0.7892 -0.6168 -0.2480 -0.7604 0.2629 -0.1529 0.1022 -0.0990 -0.0956 109 N6 1s -0.0230 0.0362 0.0237 -0.0306 0.0062 -0.0206 -0.0058 -0.0043 0.0023 -0.0130 110 N6 2px 0.0178 0.0736 0.0313 0.0048 0.0177 -0.0060 0.0269 -0.0141 -0.0432 0.0253 111 N6 2px 0.0237 0.5238 0.1396 -0.3284 0.0633 -0.0056 0.1555 -0.2954 -0.4421 0.0358 112 N6 2pz -0.1043 -0.0452 -0.0072 -0.0230 -0.0310 -0.0225 -0.0443 0.0359 0.0407 0.0627 113 N6 2pz -0.4423 -0.2144 -0.1058 -0.5932 -0.3298 -0.2516 -0.3661 0.2146 0.6711 0.1315 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2617 0.2813 0.3111 0.3438 0.3658 0.3843 0.6461 0.7167 0.7865 0.7994 1 FE1 1s -0.0042 0.0021 0.0192 -0.0143 0.0903 0.0328 0.0312 -0.0030 0.0040 -0.0056 2 FE1 1s -0.0026 -0.0012 0.0396 -0.0255 0.1641 0.0580 0.0918 -0.0067 -0.0030 0.0013 3 FE1 1s -0.0391 0.0297 0.0641 -0.0643 0.3967 0.1512 -0.0016 -0.0096 0.0690 -0.0738 4 FE1 1s 0.5236 -0.3939 -0.0865 0.3850 -2.5414 -1.7657 0.3540 0.0580 -0.8556 -0.4619 5 FE1 1s -2.5807 3.1541 1.0217 2.0325 -3.4307 12.6686 1.8540 -0.3168 3.2250 3.1467 6 FE1 1s -0.0861 0.1907 -0.2976 0.1965 -0.3017 0.7703 -0.0697 -0.0385 0.0674 0.0258 7 FE1 2px 0.0013 -0.0016 0.0000 -0.0177 -0.0032 0.0043 0.0022 0.0041 -0.0141 0.0043 8 FE1 2px 0.0093 -0.0117 -0.0003 -0.1295 -0.0233 0.0315 0.0161 0.0308 -0.1058 0.0322 9 FE1 2px 0.0346 -0.0040 0.0007 -0.1354 -0.0260 0.0238 -0.0081 -0.0173 0.0666 -0.0229 10 FE1 2px -0.9782 -0.6643 -0.0512 2.1935 0.4426 -0.3884 0.0747 0.3680 -0.2766 0.0959 11 FE1 2px 0.0551 0.4747 -0.0480 1.0557 0.2203 -0.5640 -0.1085 -0.3449 0.4072 -0.1259 12 FE1 2pz -0.0018 0.0015 -0.0032 0.0031 -0.0168 0.0061 0.0127 -0.0006 -0.0075 -0.0045 13 FE1 2pz -0.0129 0.0111 -0.0235 0.0230 -0.1232 0.0448 0.0945 -0.0043 -0.0562 -0.0336 14 FE1 2pz -0.0115 0.0105 -0.0410 0.0355 -0.1721 -0.0023 -0.0661 0.0074 0.0279 0.0829 15 FE1 2pz 0.0288 -0.0800 1.4821 -0.6997 3.3006 0.2319 0.4666 -0.0942 0.3994 -0.1537 16 FE1 2pz 0.4844 -0.7173 0.0882 -0.5777 0.8674 -3.0095 -0.5026 0.1141 -0.5736 -0.7511 17 FE1 3d0 -0.0083 0.0210 -0.0605 0.0269 -0.0535 0.0621 -0.1483 0.0164 0.0696 0.3318 18 FE1 3d0 -0.0017 0.0189 -0.0837 0.0036 0.0233 0.0256 0.2038 -0.0221 -0.0953 -0.4926 19 FE1 3d0 0.4838 -0.8595 -0.7058 -0.1726 -1.1589 -2.8996 -1.2491 0.2471 -1.0046 0.1500 20 FE1 3d1+ 0.0831 0.0136 0.0047 0.0144 -0.0009 0.0035 -0.0111 -0.0260 0.1596 -0.0794 21 FE1 3d1+ 0.0841 -0.0018 0.0010 0.0544 0.0152 -0.0184 0.0554 0.0925 -0.4908 0.1938 22 FE1 3d1+ -1.6597 0.8156 -0.1209 -2.3277 -0.3242 -0.0949 -0.1309 -0.5137 0.7750 -0.2456 23 FE1 3d2+ 0.0712 -0.0705 -0.0035 -0.0048 -0.0102 0.0003 0.0013 0.0551 -0.0231 -0.0074 24 FE1 3d2+ 0.1026 -0.0800 0.0061 -0.0052 -0.0082 0.0384 -0.0251 -0.1138 0.1755 -0.0166 25 FE1 3d2+ -2.2598 1.9141 -0.0292 0.5342 0.3039 -0.5746 0.0385 -0.2928 -0.1572 -0.0449 26 FE1 4f0 0.0004 -0.0006 -0.0028 -0.0007 0.0020 -0.0013 -0.0037 0.0005 0.0006 0.0046 27 FE1 4f1+ -0.0002 0.0003 -0.0004 -0.0032 -0.0005 -0.0007 -0.0005 0.0006 0.0018 -0.0013 28 FE1 4f2+ -0.0003 0.0013 0.0002 0.0037 0.0010 -0.0006 0.0003 0.0007 -0.0008 0.0000 29 FE1 4f3+ 0.0010 -0.0006 0.0006 -0.0005 0.0031 -0.0002 0.0004 -0.0001 -0.0002 -0.0011 30 FE2 1s 0.0059 0.0013 -0.0972 0.0008 -0.0019 -0.0212 0.0119 0.0015 -0.0047 0.0019 31 FE2 1s 0.0110 0.0045 -0.2045 -0.0006 -0.0022 -0.0584 0.0760 0.0029 0.0135 0.0419 32 FE2 1s 0.0265 -0.0042 -0.3410 0.0118 -0.0161 -0.0193 -0.1815 0.0079 -0.1259 -0.1564 33 FE2 1s -0.1657 0.2293 2.6782 0.0957 -0.1546 0.7404 1.8269 -0.1766 0.9132 0.3725 34 FE2 1s 2.3321 -3.1023 -0.8990 -2.1177 3.3056 -12.5293 -2.2545 0.3631 -3.3019 -3.1280 35 FE2 1s 0.1085 -0.1849 0.0729 -0.2010 0.5361 -0.7438 -0.1366 0.0386 -0.0494 -0.0362 36 FE2 2px -0.0093 -0.0114 -0.0003 0.0129 0.0030 -0.0014 0.0000 -0.0187 -0.0045 0.0011 37 FE2 2px -0.0696 -0.0849 -0.0023 0.0960 0.0224 -0.0108 -0.0002 -0.1423 -0.0344 0.0080 38 FE2 2px -0.0465 -0.0401 -0.0002 0.0658 0.0122 -0.0059 0.0017 0.0954 0.0217 -0.0068 39 FE2 2px 0.7451 0.3033 0.0034 -1.9601 -0.4351 0.3901 -0.0626 -0.4164 0.2213 -0.0432 40 FE2 2px 0.7528 0.8317 0.0260 -0.6970 -0.1226 -0.0431 0.0376 0.6570 -0.0990 0.0680 41 FE2 2pz -0.0003 0.0023 -0.0119 0.0028 -0.0021 0.0151 -0.0241 0.0010 -0.0072 -0.0021 42 FE2 2pz -0.0022 0.0169 -0.0884 0.0211 -0.0155 0.1127 -0.1822 0.0072 -0.0550 -0.0158 43 FE2 2pz 0.0062 0.0074 -0.1435 0.0133 -0.0310 0.0078 0.0938 -0.0049 0.0140 -0.0271 44 FE2 2pz -0.1115 -0.0698 3.1690 -0.4507 1.4322 -0.4620 0.4642 -0.0756 0.3555 -0.1190 45 FE2 2pz 0.5589 -0.7505 -0.1062 -0.5622 1.1573 -2.9856 -0.0445 0.0654 -0.2918 -0.1451 46 FE2 3d0 0.0158 -0.0189 0.0702 -0.0234 0.1090 -0.1069 -0.1339 0.0251 0.1049 0.3794 47 FE2 3d0 0.0149 -0.0050 -0.0688 0.0041 0.0031 0.0694 0.2545 -0.0523 -0.2341 -0.8239 48 FE2 3d0 -0.8078 0.7663 1.9296 0.0946 -0.0610 3.0249 0.4380 -0.0969 1.3709 1.8069 49 FE2 3d1+ 0.0161 -0.0487 0.0060 -0.0140 -0.0066 0.0401 -0.0040 -0.1930 -0.1076 0.1085 50 FE2 3d1+ -0.0173 -0.0291 0.0024 0.0416 0.0073 0.0124 0.0145 0.6464 0.2952 -0.2402 51 FE2 3d1+ -0.4792 1.5934 -0.1815 -1.8164 -0.1940 -0.7268 -0.0861 -1.0616 -0.1687 0.1889 52 FE2 3d2+ -0.0430 -0.0186 -0.0160 -0.0121 0.0042 -0.0720 -0.0097 -0.0455 0.1131 -0.1494 53 FE2 3d2+ -0.0465 0.0026 0.0022 0.0080 -0.0054 0.0680 0.0248 0.2453 -0.2112 0.3137 54 FE2 3d2+ 1.7948 0.3892 0.2695 -0.0386 -0.1264 0.8665 0.0278 -0.0677 0.0181 -0.2695 55 FE2 4f0 0.0004 0.0000 0.0000 0.0003 -0.0042 -0.0027 0.0010 -0.0002 -0.0026 -0.0046 56 FE2 4f1+ 0.0002 -0.0017 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0019 0.0010 -0.0007 57 FE2 4f2+ -0.0022 -0.0028 -0.0002 0.0020 0.0003 0.0001 0.0000 0.0013 -0.0004 0.0004 58 FE2 4f3+ -0.0003 0.0003 -0.0030 0.0002 -0.0002 0.0009 0.0003 -0.0003 0.0001 -0.0001 59 H1 1s 0.0486 0.0253 -0.0370 -0.0115 0.0098 -0.0138 0.0830 0.0721 0.1051 -0.1336 60 H1 1s 0.7053 0.7861 -1.0246 0.0120 1.0353 0.0992 -0.3421 -0.0854 -0.1175 0.2554 61 H23 1s -0.0535 -0.0298 -0.0665 -0.0070 0.0265 0.0731 0.1830 -0.0966 -0.1607 -0.0960 62 H23 1s -0.6178 -0.7264 -2.1145 -0.4186 1.9568 0.8126 -0.7079 0.1486 0.2148 0.1650 63 O1 1s 0.0349 0.0603 0.0106 0.0364 -0.0210 -0.0287 -0.0190 0.0156 0.0106 0.0057 64 O1 1s -0.4427 -0.9515 0.0667 -0.3752 -0.0985 0.1785 -0.0257 0.1400 0.1635 -0.1665 65 O1 2px -0.0459 -0.0613 0.1530 0.0119 -0.1801 -0.0568 0.0752 0.0490 0.0491 -0.0585 66 O1 2px -0.1243 -0.1000 0.4793 0.1163 -0.4995 -0.1118 0.0111 0.0856 0.0932 0.0662 67 O1 2px -1.0413 -2.0171 0.9929 -0.4305 -1.1507 0.2151 0.2543 0.0455 0.0540 0.1085 68 O1 2pz 0.0843 0.0275 0.1105 -0.1622 0.0620 0.0319 0.0066 0.0544 -0.0267 0.0274 69 O1 2pz 0.2322 0.0801 0.2482 -0.5259 0.1345 0.0133 0.0576 0.0409 0.0605 0.0119 70 O1 2pz 2.4191 -1.4137 -0.8423 -0.7385 -0.1283 -2.4634 -0.7822 0.6408 -1.4242 -1.0124 71 O1 3d0 -0.0037 0.0073 0.0020 0.0031 0.0051 0.0045 -0.0239 -0.0010 0.0016 0.0480 72 O1 3d1+ -0.0004 0.0021 0.0102 -0.0095 0.0132 -0.0022 0.0085 0.0225 -0.0035 0.0064 73 O1 3d2+ -0.0010 -0.0050 0.0031 -0.0050 -0.0091 -0.0004 0.0231 0.0163 0.0227 -0.0436 74 O23 1s -0.0379 -0.0625 0.0094 -0.0218 -0.0604 -0.0266 -0.0380 -0.0086 -0.0111 0.0230 75 O23 1s 0.4706 0.9410 0.2381 0.3645 0.0720 -0.1870 0.0043 -0.1443 -0.2627 -0.1741 76 O23 2px -0.1036 -0.0294 -0.1578 -0.0540 0.1744 0.1016 -0.0644 -0.0931 -0.1681 0.1295 77 O23 2px -0.2175 0.0438 -0.4732 -0.0898 0.5082 0.2094 -0.0254 0.1525 0.2603 -0.2147 78 O23 2px -1.2420 -0.7179 -0.9110 -0.4988 0.9029 1.2081 -0.2101 -0.2730 -0.2384 -0.2416 79 O23 2py 0.0334 -0.0372 -0.2794 -0.0293 0.3037 0.0845 -0.1614 0.1245 0.1837 -0.0511 80 O23 2py 0.0955 -0.0993 -0.8516 -0.0398 0.8833 0.2235 -0.0247 -0.0059 -0.0976 -0.0955 81 O23 2py -0.4091 -1.8090 -1.9829 -0.5876 1.6168 0.4976 -0.4570 0.2051 0.1626 -0.1358 82 O23 2pz -0.0882 -0.0520 0.2221 0.1106 0.2157 -0.0017 0.0100 -0.0512 0.0405 -0.0041 83 O23 2pz -0.2406 -0.1565 0.5067 0.3635 0.5363 -0.1222 0.1135 -0.0442 0.1209 0.0259 84 O23 2pz -0.2916 -1.1460 -2.2625 -0.3050 0.5525 -7.7277 -1.7201 -0.2815 -2.3420 -2.1147 85 O23 3d2- 0.0072 0.0109 0.0056 0.0102 -0.0111 -0.0066 0.0420 -0.0092 -0.0181 -0.0583 86 O23 3d1- -0.0090 0.0117 -0.0174 -0.0075 -0.0280 0.0072 -0.0088 0.0377 -0.0280 -0.0013 87 O23 3d0 0.0065 -0.0072 -0.0001 -0.0029 0.0082 -0.0088 -0.0498 0.0091 0.0264 0.0628 88 O23 3d1+ 0.0133 -0.0083 -0.0072 0.0148 -0.0152 0.0171 -0.0077 -0.0152 -0.0065 0.0107 89 O23 3d2+ 0.0127 0.0121 -0.0054 0.0072 0.0095 -0.0165 -0.0272 0.0306 0.0585 -0.0099 90 N12 1s 0.0109 0.0209 -0.0052 0.0492 -0.0096 -0.0169 0.0532 0.0198 -0.0971 0.0155 91 N12 2px 0.0863 -0.0580 -0.0199 0.0554 -0.0509 -0.0737 -0.2124 0.0012 0.1273 0.0179 92 N12 2px 1.2116 -1.1341 0.1088 -0.0977 0.1637 -0.2353 0.1684 0.3033 -0.7432 0.1265 93 N12 2py -0.0480 0.0489 -0.0395 0.0417 -0.1054 -0.1477 -0.4316 -0.1070 0.5441 -0.0800 94 N12 2py -1.0846 0.2794 0.1173 -0.3120 0.4243 -0.9516 0.1774 0.1016 -0.7972 0.0111 95 N12 2pz 0.0704 0.0259 -0.0269 0.0870 -0.0622 -0.0395 -0.2192 -0.1002 0.3437 -0.0913 96 N12 2pz 0.3822 -0.2105 0.0248 0.4224 0.4172 0.7271 0.7779 0.1555 -0.5727 -0.0204 97 N3 1s -0.0065 -0.0252 -0.0058 -0.0446 -0.0228 0.0044 0.0070 -0.0237 0.0618 -0.0207 98 N3 2px -0.0274 0.0351 0.0211 0.0177 0.0540 0.0691 0.1292 -0.0777 0.1627 -0.0793 99 N3 2px -0.6707 0.2191 -0.1146 0.0608 -0.1227 0.3827 0.1178 0.1306 -0.2630 0.1837 100 N3 2pz -0.0567 -0.0198 -0.0390 -0.0738 -0.0535 -0.0838 -0.0991 0.1600 -0.3353 0.1052 101 N3 2pz -0.3360 0.5342 0.0023 -0.2754 0.2126 0.2360 0.3254 -0.3715 0.6423 -0.2955 102 N45 1s 0.0150 0.0433 0.0219 -0.0297 -0.0025 -0.0202 0.0767 -0.0884 0.0222 0.0398 103 N45 2px -0.0355 0.0281 0.0862 -0.0432 -0.0103 0.1309 -0.3146 0.0170 -0.1276 -0.0883 104 N45 2px -0.8240 -0.0230 -0.2407 -0.1688 -0.2059 0.1727 0.3646 -0.7285 0.2222 0.5092 105 N45 2py 0.0217 0.0525 0.1695 0.0234 0.0020 0.2664 -0.5371 0.4896 -0.1179 -0.2537 106 N45 2py 0.4851 -0.1031 -0.0988 0.2729 -0.3949 1.3453 0.6887 -0.5377 0.5565 0.6565 107 N45 2pz -0.0026 -0.0817 -0.1022 0.0075 -0.0164 -0.0236 0.2956 -0.3181 0.1336 0.1858 108 N45 2pz 0.0428 0.0316 0.5808 0.3295 -0.0804 1.0061 -0.6743 0.6717 -0.0465 -0.0391 109 N6 1s -0.0195 -0.0402 0.0113 0.0269 0.0031 0.0029 0.0419 0.0826 0.0337 0.0158 110 N6 2px 0.0491 0.0164 -0.0877 -0.0256 -0.0122 -0.0817 0.3365 0.4041 0.2161 0.1058 111 N6 2px 0.3276 -0.4884 0.1431 -0.0566 0.1593 -0.3410 -0.4206 -0.7414 -0.4051 -0.4154 112 N6 2pz -0.0073 0.0880 -0.0501 -0.0326 -0.0087 -0.0321 0.1562 0.2979 0.0866 0.0977 113 N6 2pz -0.4072 0.2732 0.2126 -0.3418 -0.0886 0.2225 -0.3970 -0.6622 -0.1318 0.0269 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8302 0.8902 0.9915 1.0933 1.1531 1.1746 1.2113 1.2144 1.2459 1.2720 1 FE1 1s 0.0004 0.0012 -0.0020 -0.0020 0.0157 -0.0019 -0.0121 -0.0399 0.0011 -0.0235 2 FE1 1s -0.0547 -0.0306 -0.0115 -0.0061 0.0390 -0.0024 -0.0278 -0.0993 -0.0005 -0.0559 3 FE1 1s 0.2492 0.1539 0.0248 0.0004 0.0481 -0.0104 -0.0423 -0.1013 0.0176 -0.0745 4 FE1 1s -1.4145 -1.2094 -0.1522 0.0275 -0.9980 -0.1594 0.3726 0.8718 -0.0248 0.1810 5 FE1 1s 3.1204 4.0231 0.4600 0.0150 -0.7759 0.0244 0.2016 1.9633 0.1955 1.8058 6 FE1 1s -0.1054 -0.0479 0.0072 -0.0169 0.1599 -0.1203 -0.0333 -0.1674 -0.0368 0.1662 7 FE1 2px -0.0025 0.0122 0.0009 0.0031 0.0016 -0.0008 0.0053 -0.0019 -0.0002 0.0045 8 FE1 2px -0.0185 0.0914 0.0070 0.0233 0.0123 -0.0063 0.0404 -0.0148 -0.0015 0.0341 9 FE1 2px -0.0030 -0.0434 -0.0010 -0.0105 -0.0027 -0.0085 -0.0248 0.0132 0.0054 -0.0284 10 FE1 2px 0.1526 -0.1140 -0.2052 0.1228 -0.1079 0.2600 -0.1847 -0.0679 0.1520 -0.0154 11 FE1 2px 0.1164 -0.4334 0.1334 -0.0099 0.0664 -0.2219 0.2067 0.0920 -0.2594 0.0209 12 FE1 2pz -0.0158 -0.0115 -0.0021 -0.0001 -0.0013 0.0037 0.0022 0.0037 -0.0020 0.0012 13 FE1 2pz -0.1181 -0.0865 -0.0158 -0.0004 -0.0099 0.0283 0.0169 0.0282 -0.0156 0.0090 14 FE1 2pz -0.0013 0.0246 0.0061 0.0019 -0.0130 -0.0089 0.0106 0.0500 0.0069 0.0377 15 FE1 2pz 0.7693 0.4685 0.0666 -0.0428 0.7963 -0.0990 -0.4446 -1.3898 0.0572 -0.7007 16 FE1 2pz 0.1301 -0.2751 -0.0401 0.0268 0.0284 0.1867 -0.0723 -0.2702 -0.0605 -0.3668 17 FE1 3d0 -0.1894 -0.0184 -0.0034 -0.0069 0.0135 -0.0714 -0.1060 -0.3506 0.0017 -0.1713 18 FE1 3d0 0.3057 0.0403 0.0076 0.0184 -0.1295 0.1384 0.2630 0.8671 -0.0043 0.4347 19 FE1 3d0 -1.5039 -1.0523 -0.1673 0.0248 0.1002 0.3469 -0.0829 -0.4427 -0.1824 -0.3829 20 FE1 3d1+ -0.0537 0.0304 -0.3057 -0.0640 -0.1141 0.2842 -0.0635 -0.0500 -0.1262 -0.0056 21 FE1 3d1+ 0.0813 0.0480 0.6296 0.1028 0.2533 -0.6293 0.1003 0.1161 0.2916 -0.0277 22 FE1 3d1+ -0.0959 -0.3959 -0.7774 -0.2700 0.0238 -0.0493 0.2402 0.0334 0.0367 -0.2664 23 FE1 3d2+ -0.0363 0.1186 -0.4122 -0.2270 0.0985 -0.2372 0.0427 0.0599 0.1296 -0.0641 24 FE1 3d2+ 0.0900 -0.3076 0.8656 0.5144 -0.2177 0.5234 -0.0743 -0.1293 -0.3294 0.1961 25 FE1 3d2+ -0.2144 0.2319 -1.1542 -0.6479 0.1287 -0.3025 0.1210 0.0672 0.5163 -0.5382 26 FE1 4f0 -0.0034 -0.0017 -0.0003 0.0002 -0.0025 0.0005 0.0022 0.0064 -0.0002 0.0025 27 FE1 4f1+ -0.0011 0.0008 -0.0007 0.0013 0.0005 -0.0012 0.0002 0.0000 -0.0005 -0.0005 28 FE1 4f2+ -0.0003 0.0014 -0.0018 0.0009 -0.0008 0.0023 0.0014 -0.0012 -0.0011 0.0011 29 FE1 4f3+ 0.0002 -0.0005 0.0002 0.0000 0.0003 -0.0012 -0.0006 -0.0030 0.0004 -0.0029 30 FE2 1s -0.0149 -0.0147 -0.0033 0.0011 -0.0103 0.0101 0.0185 0.0544 -0.0012 0.0223 31 FE2 1s -0.0307 -0.0265 -0.0083 0.0033 -0.0271 0.0299 0.0541 0.1611 0.0030 0.0498 32 FE2 1s -0.0718 -0.0867 -0.0086 0.0012 -0.0149 0.0127 0.0189 0.0459 -0.0330 0.0980 33 FE2 1s 1.0068 0.7773 0.1265 -0.0223 -0.4199 -0.6016 -0.2358 -0.7078 0.2325 -0.6028 34 FE2 1s -2.9736 -3.8134 -0.4662 0.0022 0.3266 -0.1337 -0.2809 -2.1963 -0.3222 -1.6596 35 FE2 1s 0.1143 0.0313 -0.0011 0.0119 0.0510 0.1799 0.0470 0.2286 0.0782 -0.2064 36 FE2 2px -0.0019 0.0071 -0.0061 0.0047 0.0003 0.0012 0.0071 -0.0015 -0.0046 0.0038 37 FE2 2px -0.0141 0.0544 -0.0464 0.0365 0.0020 0.0096 0.0547 -0.0117 -0.0352 0.0297 38 FE2 2px 0.0108 -0.0408 0.0257 -0.0564 -0.0063 0.0012 -0.0485 0.0055 0.0406 -0.0195 39 FE2 2px -0.0942 0.0589 0.0953 0.5540 -0.0109 0.0655 -0.0386 -0.0278 0.1352 -0.0128 40 FE2 2px 0.1766 -0.2204 0.1592 -0.2937 0.0087 -0.0599 -0.1732 0.1265 -0.4836 -0.1056 41 FE2 2pz -0.0101 -0.0057 -0.0006 0.0001 -0.0032 -0.0003 0.0005 0.0013 0.0002 -0.0010 42 FE2 2pz -0.0766 -0.0436 -0.0048 0.0010 -0.0247 -0.0029 0.0040 0.0102 0.0018 -0.0080 43 FE2 2pz 0.0455 0.0152 0.0022 0.0010 -0.0079 0.0113 0.0234 0.0723 -0.0082 0.0605 44 FE2 2pz 0.6608 0.4047 0.0575 -0.0304 0.1048 -0.4835 -0.4520 -1.4745 0.1246 -0.8852 45 FE2 2pz -0.3654 -0.5183 -0.0587 0.0028 0.0911 0.0974 0.0176 -0.0660 0.1683 -0.7304 46 FE2 3d0 -0.1243 0.0009 -0.0066 0.0069 -0.1472 0.0085 0.0710 0.2187 -0.0144 0.1329 47 FE2 3d0 0.2729 -0.0282 0.0105 -0.0203 0.3407 -0.0697 -0.2132 -0.6838 0.0370 -0.4103 48 FE2 3d0 0.9023 1.3829 0.1562 -0.0077 0.0722 -0.0464 -0.1056 -0.0045 -0.0847 0.7596 49 FE2 3d1+ 0.1633 -0.1844 0.0554 -0.3944 -0.0621 0.1176 -0.0182 -0.0379 0.0881 -0.0377 50 FE2 3d1+ -0.3393 0.3788 -0.1016 0.9748 0.1471 -0.2806 0.0353 0.1071 -0.2574 0.0978 51 FE2 3d1+ 0.3547 -0.6945 -0.3097 -0.2665 -0.0264 0.0499 0.5522 -0.1593 0.2923 -0.3031 52 FE2 3d2+ -0.2686 0.2772 0.2297 -0.2361 -0.0168 0.0294 -0.0927 0.0074 0.0514 0.0072 53 FE2 3d2+ 0.6337 -0.7154 -0.5337 0.5754 0.0462 -0.0793 0.2364 -0.0092 -0.1818 -0.0260 54 FE2 3d2+ -0.7907 1.4164 0.5026 -0.1429 -0.0293 0.0684 -0.8344 0.1351 0.0137 0.0806 55 FE2 4f0 -0.0003 -0.0018 -0.0004 0.0006 -0.0023 0.0012 0.0031 0.0081 -0.0001 0.0038 56 FE2 4f1+ -0.0001 -0.0008 -0.0016 -0.0037 -0.0011 0.0021 0.0002 -0.0008 -0.0015 -0.0026 57 FE2 4f2+ 0.0008 -0.0019 0.0016 -0.0037 0.0002 -0.0014 -0.0031 0.0012 0.0003 -0.0007 58 FE2 4f3+ 0.0004 0.0000 -0.0001 0.0000 -0.0014 0.0005 0.0017 0.0043 0.0004 0.0025 59 H1 1s 0.0221 -0.1100 -0.0882 0.2870 -0.7897 0.0332 -0.3163 -0.1841 0.7150 -0.2339 60 H1 1s 0.1305 -0.0798 0.3430 -0.8350 1.4803 -0.2418 0.6565 0.3966 -1.5290 0.5491 61 H23 1s 0.0631 0.1521 0.0737 -0.2562 -1.1318 -0.8999 0.3361 0.0391 -0.6695 0.0473 62 H23 1s -0.1615 0.1485 -0.3201 0.7875 1.9606 1.9227 -0.7140 -0.1976 1.3190 0.0186 63 O1 1s -0.0054 -0.0151 -0.0308 0.1282 -0.0275 0.0590 -0.0157 -0.0270 0.0159 -0.0020 64 O1 1s 0.0875 -0.1093 0.0112 0.0289 -0.2170 -0.0225 -0.0606 -0.0686 0.2577 0.0154 65 O1 2px -0.0346 0.0031 -0.0569 0.0185 0.2321 0.0633 0.0271 0.0748 -0.2930 0.0477 66 O1 2px -0.0350 -0.0087 -0.0940 0.4003 -0.2268 0.1131 0.0121 -0.1114 0.1189 -0.0107 67 O1 2px -0.1150 0.0721 -0.2485 0.8021 -0.9054 0.3711 -0.3882 -0.3921 1.0384 -0.2039 68 O1 2pz 0.0191 -0.0009 -0.0882 0.0699 0.0212 -0.0776 0.0903 0.1154 0.0220 0.2046 69 O1 2pz 0.1228 0.1262 0.0167 0.1964 0.1453 -0.2070 -0.0759 -0.1836 0.0026 -0.4432 70 O1 2pz -1.5874 -0.8820 0.4625 0.1196 0.0063 0.2096 -0.3852 -0.5080 -0.2172 0.2067 71 O1 3d0 0.0044 -0.0186 0.0205 0.0069 0.0391 -0.0016 0.0197 0.0037 -0.0758 0.0244 72 O1 3d1+ 0.0183 0.0155 -0.0125 0.0482 0.0376 -0.0747 0.0099 -0.0197 0.0175 -0.0250 73 O1 3d2+ 0.0058 -0.0141 -0.0240 0.0567 -0.1114 0.0144 -0.0551 -0.0193 0.0886 -0.0313 74 O23 1s -0.0167 -0.0042 0.0306 -0.1274 0.0186 -0.0839 0.0150 0.0196 -0.0071 -0.0228 75 O23 1s 0.1477 0.1794 -0.0028 -0.0164 -0.3461 -0.2332 0.0548 -0.0088 -0.2815 -0.0198 76 O23 2px 0.1037 -0.0355 0.1387 0.0999 -0.1774 -0.1949 -0.0308 0.0250 -0.0464 -0.0420 77 O23 2px -0.0440 -0.0017 -0.1983 0.0355 0.1052 0.2368 -0.0143 -0.0132 -0.0831 0.1003 78 O23 2px -0.6346 1.4186 -0.6340 0.2010 0.5000 0.7583 -0.4983 -0.1431 1.1422 -0.3543 79 O23 2py -0.0915 0.0869 -0.1451 -0.0247 -0.3570 -0.2003 0.0288 -0.0282 -0.2446 -0.0768 80 O23 2py 0.1631 0.0030 0.0084 0.4343 0.2098 0.3542 0.0535 -0.0296 0.0555 0.1921 81 O23 2py 0.4602 -0.7499 0.0969 0.7693 0.9258 0.9747 -0.1385 -0.0657 0.5628 0.1203 82 O23 2pz -0.0328 0.0047 0.0834 -0.0696 -0.0836 0.1246 0.0033 0.2162 -0.0940 0.2319 83 O23 2pz 0.3021 0.1841 0.0266 -0.1973 0.0448 0.1469 -0.1788 -0.5770 0.1708 -0.5201 84 O23 2pz -2.6857 -3.7485 -1.0246 -0.1267 0.2770 -0.2829 0.4164 -0.8838 -0.2645 -1.0163 85 O23 3d2- -0.0008 0.0461 -0.0134 -0.0480 -0.1305 -0.1169 0.0477 0.0160 -0.0823 0.0100 86 O23 3d1- -0.0365 0.0030 0.0268 0.0570 0.0084 -0.0414 0.0305 0.0719 0.0042 0.0422 87 O23 3d0 -0.0446 0.0204 -0.0192 -0.0081 0.0560 0.0433 -0.0300 -0.0245 0.0678 -0.0145 88 O23 3d1+ 0.0103 -0.0281 -0.0819 0.0015 0.0047 -0.0247 0.0285 0.0434 0.0085 0.0159 89 O23 3d2+ -0.0625 0.0421 -0.0691 0.0215 0.0788 0.0604 -0.0429 0.0032 0.0266 -0.0086 90 N12 1s -0.0801 -0.0130 -0.0112 -0.0028 -0.0044 0.0113 -0.0007 0.0010 0.0051 -0.0028 91 N12 2px 0.2947 0.1149 0.1785 0.0721 0.1157 -0.2506 -0.2783 0.0537 0.0724 -0.1052 92 N12 2px -0.4240 -0.1568 0.2086 0.1081 0.0676 0.1107 0.1116 -0.1807 -0.1502 0.0847 93 N12 2py 0.5136 0.1223 -0.0662 -0.0850 0.0685 -0.0938 0.1986 -0.2390 -0.0914 0.1023 94 N12 2py -0.8515 -0.4181 -0.4218 -0.1469 0.1723 0.0206 -0.1356 -0.1271 0.2863 -0.4148 95 N12 2pz 0.2908 0.0551 0.1160 0.0212 -0.0749 -0.0811 0.0021 0.3324 0.1180 -0.0273 96 N12 2pz -0.4943 -0.0969 0.0362 0.0111 -0.0142 -0.1172 -0.0270 -0.1463 0.0376 0.1706 97 N3 1s -0.0318 -0.0695 0.0025 0.0015 0.0068 -0.0193 0.0092 0.0094 -0.0035 0.0044 98 N3 2px -0.1524 -0.2633 -0.0962 -0.0205 -0.1245 0.2086 0.1017 0.0244 -0.2304 0.0979 99 N3 2px 0.3168 0.4468 -0.0966 -0.0822 0.0362 -0.2926 0.0021 0.1592 0.3578 -0.0533 100 N3 2pz 0.2305 0.4221 -0.0646 0.0266 -0.1919 0.4029 -0.0396 -0.0807 -0.1678 0.0464 101 N3 2pz -0.3527 -0.7556 -0.0949 -0.0772 0.1323 -0.4519 0.1773 0.1359 0.0672 -0.0254 102 N45 1s 0.0157 0.0530 -0.0083 0.0171 0.0060 0.0009 0.0017 -0.0062 0.0183 -0.0054 103 N45 2px -0.0219 -0.1734 -0.0067 -0.0500 -0.0034 -0.0445 -0.6898 0.4992 -0.5332 -0.6839 104 N45 2px 0.3502 0.0499 -0.0676 -0.0665 0.0187 0.1115 0.8291 -0.3059 0.5733 0.7423 105 N45 2py -0.1396 -0.1721 0.1780 -0.2265 -0.0844 0.2320 0.7055 0.0830 0.2964 -0.2837 106 N45 2py 0.1026 1.0192 0.1468 0.1259 0.0699 0.0149 -0.7163 0.2117 -0.0925 0.5084 107 N45 2pz 0.0341 0.2611 -0.0046 0.2215 0.0327 0.2227 0.4932 0.4366 0.1427 -0.8651 108 N45 2pz -0.1301 -0.0467 0.0790 -0.1030 0.0514 -0.1982 -0.5043 -0.3930 -0.4167 1.1297 109 N6 1s 0.0255 -0.0106 0.0132 -0.0175 0.0018 0.0000 -0.0078 0.0036 -0.0098 -0.0082 110 N6 2px 0.1316 -0.0295 0.1801 -0.2318 -0.0076 0.0126 0.1311 -0.1964 -0.2225 -0.2100 111 N6 2px -0.3859 0.0245 -0.0162 0.0805 -0.0563 0.0248 -0.1709 -0.0589 0.3336 0.1180 112 N6 2pz 0.1069 -0.0558 0.0207 -0.2165 0.0076 0.0684 -0.3280 0.3283 0.2683 0.1601 113 N6 2pz -0.1008 -0.0028 -0.0940 0.0979 0.0154 -0.0252 0.3323 -0.3572 -0.1050 0.0022 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2773 1.2952 1.3202 1.3254 1.3784 1.4156 1.4455 1.4581 1.6334 2.1060 1 FE1 1s -0.0279 0.0032 0.0030 -0.0047 -0.0068 0.0000 -0.0015 -0.0006 0.0239 0.0330 2 FE1 1s -0.0714 0.0050 -0.0038 0.0053 -0.0257 -0.0039 -0.0338 -0.0038 0.0216 0.1395 3 FE1 1s -0.0646 0.0234 0.0606 -0.0935 0.0221 0.0199 0.1558 0.0099 0.2690 -0.1545 4 FE1 1s 0.0802 -0.0892 -0.3597 0.5202 -0.0595 -0.0629 -0.8738 -0.0449 -1.6505 0.6035 5 FE1 1s 2.0195 -0.3215 -0.1048 0.4103 0.5542 0.2556 4.7879 0.3414 0.1722 3.2874 6 FE1 1s 0.2237 -0.0404 -0.1634 0.2196 0.0603 0.0107 0.1907 0.0119 0.1141 0.3799 7 FE1 2px -0.0009 -0.0003 -0.0066 -0.0028 0.0076 0.0371 -0.0047 -0.0017 0.0001 0.0004 8 FE1 2px -0.0065 -0.0025 -0.0506 -0.0218 0.0584 0.2851 -0.0359 -0.0127 0.0011 0.0030 9 FE1 2px 0.0051 -0.0153 0.0646 0.0275 -0.0326 -0.2456 0.0336 -0.0399 -0.0010 -0.0036 10 FE1 2px 0.1054 0.0807 -0.2808 -0.1024 -0.0927 0.4660 -0.1190 1.1713 0.0147 0.0054 11 FE1 2px -0.1630 0.3996 0.1975 0.0868 -0.2657 0.1047 -0.0174 -0.1913 -0.0111 -0.0042 12 FE1 2pz -0.0010 -0.0003 0.0016 -0.0023 -0.0042 0.0017 0.0167 0.0001 0.0167 0.0098 13 FE1 2pz -0.0077 -0.0026 0.0124 -0.0177 -0.0320 0.0132 0.1288 0.0008 0.1301 0.0778 14 FE1 2pz 0.0525 -0.0072 -0.0241 0.0364 0.0290 -0.0098 -0.0825 0.0010 -0.1997 -0.0619 15 FE1 2pz -0.6852 0.1471 0.2101 -0.3640 -0.0083 0.0521 0.3127 0.0108 1.0675 -0.9572 16 FE1 2pz -0.4327 0.1184 0.4286 -0.6124 -0.1627 -0.0575 -0.9256 -0.0618 -0.1748 -1.1108 17 FE1 3d0 -0.1878 0.0341 0.0581 -0.0869 -0.0294 -0.0184 -0.2131 -0.0136 0.0907 -0.0282 18 FE1 3d0 0.4723 -0.0888 -0.1408 0.2165 0.0676 0.0440 0.5445 0.0342 -0.1874 0.1675 19 FE1 3d0 -0.5237 0.1325 0.5211 -0.7401 -0.2750 -0.0342 -0.8758 -0.0704 -0.9307 0.2298 20 FE1 3d1+ 0.0244 0.2062 -0.1564 -0.0468 0.2205 0.0624 -0.0227 -0.0093 0.0038 -0.0003 21 FE1 3d1+ -0.0271 -0.5050 0.4458 0.1834 -0.4245 -0.4558 0.0993 -0.1172 -0.0085 0.0007 22 FE1 3d1+ 0.3176 0.6720 0.1200 -0.1066 0.3591 0.0759 -0.0434 -0.7072 -0.0074 -0.0103 23 FE1 3d2+ 0.0761 -0.0400 0.0090 -0.0655 -0.1372 -0.0181 0.0092 -0.0531 -0.0034 -0.0002 24 FE1 3d2+ -0.2219 0.1293 -0.0429 0.1318 0.2756 0.2523 -0.0526 0.2324 0.0080 0.0005 25 FE1 3d2+ 0.6818 0.6388 0.3901 0.1080 -0.1417 -0.3351 0.0027 0.2661 -0.0010 -0.0037 26 FE1 4f0 0.0027 -0.0001 -0.0007 0.0006 0.0000 0.0017 0.0136 0.0004 0.0077 0.0081 27 FE1 4f1+ -0.0004 0.0005 0.0033 0.0035 -0.0026 -0.0127 0.0015 0.0016 0.0001 -0.0001 28 FE1 4f2+ -0.0008 -0.0006 0.0033 0.0027 0.0016 0.0114 -0.0020 0.0098 0.0003 0.0000 29 FE1 4f3+ -0.0031 0.0000 -0.0003 -0.0005 0.0010 0.0012 0.0090 0.0005 0.0064 0.0039 30 FE2 1s 0.0239 -0.0059 -0.0117 0.0168 -0.0022 -0.0006 -0.0040 -0.0014 0.0368 0.1646 31 FE2 1s 0.0543 -0.0155 -0.0382 0.0532 -0.0027 0.0015 0.0096 -0.0025 0.0773 0.6437 32 FE2 1s 0.0997 -0.0142 0.0069 -0.0013 -0.0226 -0.0186 -0.1211 -0.0106 0.2135 -0.4905 33 FE2 1s -0.5927 0.0818 -0.1996 0.2315 0.2549 0.0943 0.6560 0.0808 -1.5917 -0.0636 34 FE2 1s -1.8427 0.3449 0.3936 -0.7948 -0.6239 -0.2646 -4.7317 -0.3505 -0.0131 -3.8062 35 FE2 1s -0.2576 0.0355 0.0941 -0.1311 -0.0354 -0.0096 -0.1958 -0.0096 0.0512 -0.2734 36 FE2 2px -0.0042 -0.0051 -0.0068 -0.0056 0.0048 0.0470 -0.0059 -0.0044 0.0007 -0.0011 37 FE2 2px -0.0324 -0.0399 -0.0532 -0.0434 0.0371 0.3672 -0.0463 -0.0352 0.0056 -0.0085 38 FE2 2px 0.0261 0.0483 0.0664 0.0554 -0.0374 -0.3596 0.0437 0.0901 -0.0053 0.0104 39 FE2 2px 0.0963 -0.1614 -0.1820 -0.1567 0.1059 0.4973 0.0026 -1.2496 -0.0131 -0.0068 40 FE2 2px -0.0997 -0.1051 0.0760 0.0919 0.1335 0.1824 -0.0421 0.1212 0.0094 -0.0075 41 FE2 2pz -0.0013 0.0002 0.0001 -0.0004 0.0013 0.0023 0.0201 0.0014 -0.0276 -0.1249 42 FE2 2pz -0.0101 0.0017 0.0011 -0.0035 0.0101 0.0180 0.1573 0.0108 -0.2179 -1.0039 43 FE2 2pz 0.0641 -0.0115 -0.0126 0.0221 -0.0100 -0.0159 -0.1252 -0.0102 0.3067 1.2649 44 FE2 2pz -0.8423 0.1671 0.0814 -0.2048 0.1240 0.0648 0.2425 0.0378 -1.1494 -1.6448 45 FE2 2pz -0.8392 0.1035 -0.0100 -0.0457 -0.0774 -0.0415 -0.9658 -0.0585 0.0534 -0.9884 46 FE2 3d0 0.1404 -0.0225 -0.0195 0.0334 0.0075 0.0138 0.1704 0.0077 0.0554 0.0102 47 FE2 3d0 -0.4331 0.0729 0.0636 -0.1085 -0.0225 -0.0380 -0.5087 -0.0232 -0.1179 -0.0691 48 FE2 3d0 0.9219 -0.1089 0.0506 0.0112 0.1264 -0.0015 0.8907 0.0580 -0.9848 -0.1741 49 FE2 3d1+ 0.0671 0.0217 0.0431 0.0401 0.0131 -0.0362 0.0053 0.0017 -0.0003 0.0002 50 FE2 3d1+ -0.1768 -0.1271 -0.1969 -0.1737 -0.0092 0.3719 -0.0363 -0.2012 0.0012 -0.0010 51 FE2 3d1+ 0.3384 0.3583 -0.0605 -0.2129 0.1971 0.0120 -0.0474 -0.7065 -0.0142 -0.0163 52 FE2 3d2+ 0.0211 -0.0401 -0.0365 -0.0098 -0.0586 -0.0135 0.0103 0.0365 -0.0013 0.0021 53 FE2 3d2+ -0.0705 0.0755 0.0738 -0.0066 0.1999 0.2203 -0.0521 -0.2348 0.0026 -0.0073 54 FE2 3d2+ -0.0319 -0.6009 0.2688 0.4352 -0.3223 -0.4132 0.1941 -0.2196 0.0067 0.0163 55 FE2 4f0 0.0040 -0.0004 -0.0006 0.0009 0.0013 0.0016 0.0163 0.0009 -0.0105 -0.0009 56 FE2 4f1+ 0.0017 0.0024 0.0032 0.0030 0.0020 -0.0148 0.0014 0.0015 0.0000 -0.0002 57 FE2 4f2+ 0.0012 0.0014 -0.0043 -0.0032 -0.0035 -0.0127 0.0010 0.0139 0.0001 0.0005 58 FE2 4f3+ 0.0021 -0.0004 -0.0014 0.0023 -0.0007 -0.0015 -0.0111 -0.0006 0.0085 0.0108 59 H1 1s 0.2919 -0.2056 0.0441 0.1092 -0.1630 -0.2467 0.0362 0.0305 0.2916 -0.0470 60 H1 1s -0.6542 0.4937 0.3622 -0.1585 0.3301 -0.6852 0.1098 0.0141 1.0484 -0.1374 61 H23 1s -0.4884 0.2338 -0.1198 -0.0286 0.1891 0.2589 -0.0859 -0.0376 0.5865 -0.0966 62 H23 1s 1.2294 -0.5466 0.0692 -0.3927 -0.5945 0.6507 0.1594 -0.0478 2.0842 -0.2570 63 O1 1s 0.0055 0.0100 -0.1186 -0.0477 0.0434 0.0615 -0.0432 0.0135 -0.2847 0.2699 64 O1 1s 0.0715 -0.1120 -0.0080 -0.0586 -0.0289 0.1785 -0.0650 0.0117 -0.1921 0.4881 65 O1 2px -0.0558 0.1843 0.1081 0.0357 0.0971 -0.7149 0.1025 0.0538 0.5284 -0.0749 66 O1 2px -0.0297 -0.1249 -0.4685 -0.1609 0.0543 1.5630 -0.2469 -0.1138 -1.6232 0.1294 67 O1 2px 0.5024 -0.3472 -0.2743 -0.0861 -0.0962 0.1168 -0.0287 0.0355 -0.7914 0.0542 68 O1 2pz 0.1167 0.0753 -0.0471 0.0966 -0.2167 -0.0095 -0.5607 0.7620 0.0123 -0.0452 69 O1 2pz -0.3063 -0.2756 0.1958 -0.2451 0.2585 0.0062 0.9687 -1.5099 -0.0271 0.0238 70 O1 2pz -0.6833 -0.1088 -0.1416 0.1917 -0.4671 -0.0252 -1.5018 0.3869 0.0398 -0.3573 71 O1 3d0 -0.0366 0.0281 0.0129 -0.0045 0.0322 0.0557 -0.0181 -0.0034 -0.0067 0.2330 72 O1 3d1+ -0.0243 -0.0277 0.0268 -0.0129 -0.0247 -0.0142 0.0523 -0.1211 0.0055 0.1453 73 O1 3d2+ 0.0432 -0.0117 0.0152 0.0260 -0.0059 -0.0736 0.0104 0.0078 0.0570 0.1103 74 O23 1s -0.0243 -0.0070 0.0906 0.0912 -0.0090 -0.0626 -0.0479 -0.0099 -0.5620 0.5347 75 O23 1s -0.0678 0.1269 0.0420 0.0193 0.0540 -0.1794 -0.0737 -0.0156 -0.3669 0.9638 76 O23 2px -0.0555 0.0885 -0.9130 -0.5888 -0.0628 -0.6307 0.0264 0.0209 -0.5314 0.0744 77 O23 2px 0.0375 -0.0164 1.3436 0.8197 0.1683 1.0707 -0.0479 -0.0442 1.6347 -0.1291 78 O23 2px 0.9261 -0.3537 -0.4247 -0.1007 -0.4809 -0.8286 0.2488 0.0760 0.7854 -0.0274 79 O23 2py -0.1732 0.1755 0.5401 0.5322 0.2515 -0.4591 -0.0029 0.0694 -0.9028 0.1291 80 O23 2py 0.1762 -0.1477 -1.0632 -1.0139 -0.2740 1.1832 -0.0471 -0.1616 2.7991 -0.2260 81 O23 2py 0.2143 -0.2402 -0.0693 -0.0429 0.0803 0.5988 -0.0119 -0.0162 1.3689 -0.0831 82 O23 2pz 0.3107 -0.1818 -0.0879 0.1763 0.0956 -0.2003 -0.9928 -0.8570 0.0131 -0.0918 83 O23 2pz -0.6729 0.5015 0.1415 -0.3632 -0.0568 0.3513 1.6788 1.6812 -0.0235 0.0576 84 O23 2pz -0.3042 0.2552 0.0784 -0.2945 -0.1593 -0.2628 -3.1850 -0.7437 0.0611 -0.7469 85 O23 3d2- -0.0544 0.0252 -0.0758 -0.0510 0.0063 0.0693 -0.0152 -0.0141 0.0962 0.1860 86 O23 3d1- 0.0291 -0.0471 0.0157 0.0186 -0.0340 -0.0275 -0.0620 -0.1320 -0.0196 -0.2495 87 O23 3d0 0.0461 -0.0269 0.0054 -0.0195 -0.0374 -0.0589 -0.0043 0.0018 -0.0166 0.4670 88 O23 3d1+ 0.0273 -0.0068 0.0038 -0.0010 -0.0337 -0.0202 -0.0351 -0.0322 -0.0115 -0.1356 89 O23 3d2+ 0.0339 0.0146 -0.0787 -0.0600 -0.0055 -0.0319 0.0029 -0.0057 -0.0559 -0.1136 90 N12 1s 0.0086 -0.0104 -0.0030 0.0195 0.0122 -0.0108 0.0012 0.0075 -0.0105 0.0006 91 N12 2px 0.2125 0.9642 -0.1659 0.3854 -0.5020 0.1405 0.0424 -0.2414 0.0572 -0.0095 92 N12 2px -0.4393 -1.1284 0.0585 -0.4294 0.4931 -0.2115 -0.1158 0.0405 -0.1640 -0.0209 93 N12 2py -0.1980 -0.6462 -0.3366 0.3458 -0.0786 -0.0694 0.0502 0.0568 0.1112 -0.0155 94 N12 2py 0.1806 0.6270 0.5109 -0.2839 -0.0239 -0.0314 -0.2297 0.1354 -0.3000 -0.0419 95 N12 2pz 0.0409 0.1191 0.6422 -0.9161 0.1103 -0.0031 -0.1784 0.0224 -0.0366 -0.0075 96 N12 2pz 0.1015 -0.3651 -0.9086 1.1426 -0.1446 -0.0698 -0.0009 0.1723 0.2903 -0.0937 97 N3 1s -0.0040 0.0085 -0.0129 -0.0004 -0.0029 0.0123 -0.0014 -0.0063 -0.0043 0.0001 98 N3 2px -0.2077 -0.0599 0.1077 -0.1091 -0.7295 -0.0080 0.0522 -0.1151 -0.0915 0.0121 99 N3 2px 0.3620 -0.1085 0.0217 0.1620 0.5474 -0.1285 0.0790 0.1881 0.1924 0.0208 100 N3 2pz -0.0829 -0.0265 0.1108 -0.0600 -0.2416 -0.0374 -0.0093 -0.0264 -0.0110 -0.0014 101 N3 2pz 0.1485 0.1987 -0.1857 0.2975 0.3391 0.0694 -0.0896 -0.1818 0.1401 -0.0549 102 N45 1s -0.0088 0.0027 0.0090 0.0099 -0.0005 -0.0128 0.0034 -0.0035 -0.0127 0.0021 103 N45 2px 0.1343 -0.3571 -0.0483 0.0640 -0.0634 0.1119 -0.0345 0.1394 0.0702 0.0661 104 N45 2px 0.0374 0.5792 -0.0764 -0.1516 0.1304 -0.1399 0.0990 0.0656 -0.1846 0.0876 105 N45 2py -0.1431 0.1881 -0.1137 0.0073 0.0094 -0.0102 -0.0391 -0.0395 0.1124 0.1144 106 N45 2py 0.3580 -0.4166 0.2379 0.2432 -0.0626 -0.1325 0.2971 -0.1182 -0.2981 0.1632 107 N45 2pz -0.2601 0.0276 -0.0831 0.1660 -0.0227 -0.0238 -0.1481 0.0192 0.0095 -0.0874 108 N45 2pz 0.5459 -0.1384 0.1719 -0.0843 -0.0183 0.0100 -0.0028 0.1589 -0.2391 0.0521 109 N6 1s -0.0078 -0.0021 -0.0098 -0.0064 0.0032 0.0121 -0.0023 0.0041 -0.0054 0.0005 110 N6 2px 0.3910 -0.0371 -0.0218 -0.0840 -0.0318 0.0372 -0.0001 0.0373 -0.0677 -0.0682 111 N6 2px -0.4398 0.0241 0.1116 0.1292 -0.0323 -0.1587 -0.0653 -0.0945 0.1718 -0.0818 112 N6 2pz -0.5773 0.0189 -0.0902 0.0606 0.0597 0.0179 -0.0623 -0.0168 0.0076 -0.0426 113 N6 2pz 0.8062 0.0242 0.0310 -0.1515 -0.0627 -0.0720 -0.0137 -0.1919 -0.1325 0.0211 Orbital 81 82 83 Energy 2.1958 2.2430 2.2535 1 FE1 1s 0.0004 -0.0011 -0.1302 2 FE1 1s 0.0016 -0.0040 -0.4713 3 FE1 1s -0.0015 0.0024 0.2343 4 FE1 1s -0.0120 0.0126 0.9351 5 FE1 1s 0.0922 -0.0103 3.9571 6 FE1 1s 0.0045 0.0004 0.3636 7 FE1 2px -0.0418 0.0110 -0.0004 8 FE1 2px -0.3313 0.0868 -0.0035 9 FE1 2px 0.4118 -0.0987 0.0043 10 FE1 2px -1.0209 -0.0414 -0.0091 11 FE1 2px -0.2959 -0.0102 -0.0025 12 FE1 2pz 0.0009 -0.0010 -0.1033 13 FE1 2pz 0.0072 -0.0077 -0.8208 14 FE1 2pz -0.0076 0.0093 1.0308 15 FE1 2pz 0.0021 -0.0151 -1.9813 16 FE1 2pz -0.0180 -0.0005 -1.1525 17 FE1 3d0 -0.0012 0.0005 -0.0039 18 FE1 3d0 0.0048 -0.0013 0.0910 19 FE1 3d0 -0.0185 0.0097 0.3987 20 FE1 3d1+ -0.0535 0.0445 -0.0010 21 FE1 3d1+ 0.2569 -0.0753 0.0048 22 FE1 3d1+ 0.3225 0.1876 -0.0045 23 FE1 3d2+ 0.0232 0.0111 0.0000 24 FE1 3d2+ -0.1178 -0.0579 0.0000 25 FE1 3d2+ -0.1665 -0.1207 -0.0032 26 FE1 4f0 0.0001 0.0001 -0.0043 27 FE1 4f1+ 0.0120 0.0040 -0.0003 28 FE1 4f2+ -0.0116 -0.0093 -0.0002 29 FE1 4f3+ 0.0000 -0.0001 -0.0145 30 FE2 1s -0.0001 0.0007 0.0647 31 FE2 1s 0.0000 0.0027 0.2495 32 FE2 1s -0.0011 -0.0014 -0.1677 33 FE2 1s 0.0110 -0.0065 -0.3820 34 FE2 1s -0.0893 0.0075 -3.9581 35 FE2 1s -0.0051 -0.0004 -0.4229 36 FE2 2px 0.1243 -0.0014 0.0010 37 FE2 2px 1.0029 -0.0120 0.0082 38 FE2 2px -1.2678 0.0224 -0.0107 39 FE2 2px 1.3178 -0.1790 0.0148 40 FE2 2px 0.3967 -0.0635 0.0027 41 FE2 2pz -0.0008 0.0000 -0.0380 42 FE2 2pz -0.0066 0.0002 -0.3075 43 FE2 2pz 0.0080 0.0003 0.4248 44 FE2 2pz 0.0012 -0.0136 -1.5196 45 FE2 2pz -0.0206 0.0001 -1.2899 46 FE2 3d0 0.0011 -0.0002 0.0326 47 FE2 3d0 -0.0043 0.0002 -0.1823 48 FE2 3d0 0.0442 -0.0217 -0.3289 49 FE2 3d1+ -0.0163 -0.0317 0.0002 50 FE2 3d1+ 0.0419 0.0398 0.0002 51 FE2 3d1+ 0.3622 -0.1860 -0.0022 52 FE2 3d2+ -0.0526 0.0183 0.0001 53 FE2 3d2+ 0.1262 -0.0789 -0.0011 54 FE2 3d2+ 0.5245 -0.1902 0.0175 55 FE2 4f0 -0.0001 -0.0001 0.0084 56 FE2 4f1+ -0.0017 0.0060 -0.0003 57 FE2 4f2+ -0.0114 0.0132 -0.0001 58 FE2 4f3+ -0.0002 0.0001 0.0013 59 H1 1s 0.1108 -0.0085 0.0198 60 H1 1s 0.2183 -0.2729 -0.0307 61 H23 1s -0.1192 0.0133 0.0353 62 H23 1s -0.2241 0.2739 -0.0800 63 O1 1s -0.1061 0.7812 -0.1489 64 O1 1s -0.3315 1.1903 -0.2647 65 O1 2px 0.1619 0.0358 0.0066 66 O1 2px -0.4033 -0.0062 0.0372 67 O1 2px -0.2175 0.2382 0.1059 68 O1 2pz -0.0184 -0.0040 -0.0153 69 O1 2pz 0.3072 -0.0138 -0.0636 70 O1 2pz 0.6583 -0.0569 -0.2973 71 O1 3d0 -0.1942 -0.3770 -0.2668 72 O1 3d1+ -0.2452 0.0291 0.2729 73 O1 3d2+ -0.0705 -0.2816 -0.1450 74 O23 1s 0.1117 -0.7846 -0.2630 75 O23 1s 0.3415 -1.1959 -0.4712 76 O23 2px 0.0750 0.0027 -0.0047 77 O23 2px -0.1834 0.0759 -0.0451 78 O23 2px -0.0974 -0.0287 -0.1088 79 O23 2py 0.1524 0.0356 -0.0075 80 O23 2py -0.3862 -0.0378 -0.0785 81 O23 2py -0.2040 0.2918 -0.2023 82 O23 2pz 0.0175 0.0046 -0.0307 83 O23 2pz -0.3066 0.0114 -0.1344 84 O23 2pz -0.7462 0.0861 -0.6386 85 O23 3d2- 0.1365 -0.2207 -0.2538 86 O23 3d1- 0.0667 -0.0218 -0.4756 87 O23 3d0 0.2066 0.3654 -0.5389 88 O23 3d1+ -0.6000 0.0805 -0.2777 89 O23 3d2+ 0.0839 -0.9331 0.1572 90 N12 1s 0.0013 0.0006 -0.0021 91 N12 2px 0.0352 0.0150 -0.0577 92 N12 2px -0.0170 0.0011 -0.0467 93 N12 2py -0.0186 0.0021 -0.1006 94 N12 2py 0.0066 -0.0264 -0.0819 95 N12 2pz 0.0017 0.0182 -0.0577 96 N12 2pz -0.0518 -0.0702 0.0070 97 N3 1s -0.0011 -0.0003 -0.0015 98 N3 2px 0.0005 0.0103 0.0650 99 N3 2px 0.0069 -0.0250 0.0434 100 N3 2pz -0.0004 -0.0193 -0.0286 101 N3 2pz 0.0493 0.0709 0.0001 102 N45 1s -0.0003 0.0012 0.0029 103 N45 2px 0.0105 0.0157 0.0329 104 N45 2px -0.2396 0.0287 0.0568 105 N45 2py 0.0445 0.0032 0.0576 106 N45 2py 0.1643 -0.0517 0.1137 107 N45 2pz -0.0424 -0.0153 -0.0426 108 N45 2pz -0.0078 0.0538 -0.0496 109 N6 1s 0.0009 -0.0014 0.0012 110 N6 2px 0.0452 0.0089 -0.0337 111 N6 2px -0.0009 -0.0225 -0.0574 112 N6 2pz 0.0381 0.0168 -0.0200 113 N6 2pz 0.0321 -0.0659 -0.0271 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2802 -2.9764 -1.5368 -0.9152 -0.8395 -0.7879 -0.7704 -0.7356 -0.7158 -0.8961 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0017 -0.0095 -0.0023 0.0056 -0.0001 0.0001 2 FE1 2py -0.0006 0.7330 -0.0313 0.0391 -0.0117 -0.0674 -0.0166 0.0394 -0.0006 0.0007 3 FE1 2py 0.0000 0.3970 -0.0110 0.0169 -0.0106 -0.0314 -0.0162 0.0476 -0.0002 -0.0014 4 FE1 2py -0.0040 0.0064 0.0160 -0.0048 0.0470 0.0867 -0.0308 -0.0077 0.0025 -0.0071 5 FE1 2py 0.0001 0.0004 -0.0017 -0.0114 -0.0368 0.0513 0.1239 -0.2319 0.0005 0.0136 6 FE1 3d2- -0.0002 0.0004 -0.0085 0.0136 0.0048 -0.0285 0.0508 -0.0178 -0.0012 -0.8203 7 FE1 3d2- -0.0001 0.0007 -0.0061 0.0027 0.0034 -0.0122 0.0475 -0.0292 -0.0008 -0.2517 8 FE1 3d2- 0.0035 -0.0006 -0.0057 0.0310 0.0719 -0.0073 -0.0199 -0.0815 0.0002 0.0034 9 FE1 3d1- 0.0000 0.0002 -0.0129 0.0397 -0.0058 -0.0317 0.0222 -0.0482 -0.0004 0.3041 10 FE1 3d1- 0.0011 0.0011 -0.0105 0.0179 -0.0055 -0.0155 0.0261 -0.0655 -0.0004 0.1042 11 FE1 3d1- -0.0008 0.0000 0.0042 -0.0108 -0.0516 -0.0023 0.1419 -0.2019 -0.0019 0.0274 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0004 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0002 0.0011 -0.0015 -0.0012 0.0001 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0047 0.0067 -0.0094 0.0081 -0.0014 0.0004 0.0002 -0.0007 16 FE2 2py -0.7496 -0.0009 -0.0335 0.0483 -0.0674 0.0589 -0.0101 0.0029 0.0014 -0.0053 17 FE2 2py -0.3819 -0.0006 -0.0082 0.0111 -0.0472 0.0180 0.0043 0.0093 0.0011 -0.0016 18 FE2 2py 0.0036 0.0001 0.0325 -0.0676 0.0515 -0.1150 0.0692 -0.0540 -0.0133 0.0240 19 FE2 2py 0.0006 0.0000 -0.0012 0.0145 0.2622 -0.0402 -0.1117 0.0015 -0.0013 -0.0069 20 FE2 3d2- -0.0013 0.0002 -0.0144 0.0428 0.0655 0.0800 0.0145 0.0340 -0.0006 0.0057 21 FE2 3d2- 0.0001 -0.0001 -0.0110 0.0245 0.0622 0.0454 0.0029 0.0248 0.0003 -0.0005 22 FE2 3d2- -0.0044 -0.0008 -0.0015 0.0210 0.0765 0.0329 0.0426 -0.0868 -0.0052 0.0067 23 FE2 3d1- 0.0028 0.0001 0.0221 -0.0951 -0.0705 -0.0504 0.0562 0.0123 -0.0026 -0.0291 24 FE2 3d1- 0.0016 0.0005 0.0168 -0.0547 -0.0805 -0.0222 0.0471 0.0091 -0.0011 -0.0018 25 FE2 3d1- 0.0001 -0.0004 0.0070 -0.0491 -0.1836 -0.0110 0.1460 -0.0516 -0.0122 0.0229 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0005 0.0001 0.0002 0.0000 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0010 0.0019 0.0017 0.0012 0.0000 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0006 0.0007 -0.0003 0.0001 0.0000 -0.0002 29 H23 1s -0.0005 0.0001 -0.1606 -0.3184 0.0308 0.0163 -0.0653 -0.0408 0.0001 0.0035 30 H23 1s -0.0035 0.0008 -0.0169 -0.1369 -0.1306 -0.0062 -0.0523 0.1164 -0.0048 -0.0053 31 O1 2py -0.0005 0.0006 0.0039 -0.0642 0.1260 0.0883 0.3881 0.2158 0.3566 0.0475 32 O1 2py -0.0009 0.0011 0.0009 -0.0483 0.0917 0.0736 0.3169 0.1912 0.3014 0.0478 33 O1 2py -0.0006 -0.0003 0.0007 -0.0165 -0.1143 0.0028 0.0474 0.1717 0.0844 0.0032 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 -0.0001 0.0001 0.0017 0.0012 0.0038 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0011 -0.0002 -0.0015 -0.0018 -0.0019 -0.0014 36 O23 1s -0.0038 0.0056 0.6242 -0.0911 -0.0216 0.0217 -0.0528 0.0051 0.0029 -0.0128 37 O23 1s 0.0087 -0.0069 -0.7407 0.1434 -0.0675 -0.0468 0.1204 0.1309 -0.0090 0.0310 38 O23 2px 0.0028 -0.0030 0.0203 0.3959 -0.1341 -0.1089 -0.2544 -0.1524 0.6201 -0.0399 39 O23 2px 0.0007 -0.0026 0.0025 0.3250 -0.1269 -0.0949 -0.2065 -0.1138 0.5185 -0.0387 40 O23 2px 0.0000 -0.0002 0.0104 0.0646 -0.0177 -0.0122 -0.0463 -0.0604 0.1388 -0.0051 41 O23 2py 0.0037 -0.0041 0.0435 0.5596 0.0234 0.0145 0.3141 0.1628 -0.3600 0.0264 42 O23 2py 0.0001 -0.0021 0.0096 0.4668 -0.0385 0.0070 0.2582 0.1816 -0.3051 0.0296 43 O23 2py -0.0046 -0.0010 0.0210 0.0822 -0.2269 -0.0134 0.0187 0.2456 -0.0866 0.0002 44 O23 2pz -0.0043 -0.0048 0.0081 -0.0662 -0.0261 -0.7647 0.2170 -0.0646 -0.0115 0.0597 45 O23 2pz -0.0058 -0.0047 0.0094 -0.0437 0.0197 -0.6354 0.1362 -0.0178 -0.0068 0.0588 46 O23 2pz -0.0077 0.0012 0.0031 -0.0225 -0.2030 -0.0531 0.2602 -0.1886 -0.0032 0.0342 47 O23 3d2- 0.0009 -0.0011 -0.0215 -0.0163 0.0009 0.0012 -0.0013 -0.0002 -0.0043 0.0009 48 O23 3d1- -0.0015 -0.0017 0.0013 -0.0035 0.0046 -0.0010 -0.0052 0.0023 0.0022 -0.0017 49 O23 3d0 0.0007 -0.0008 0.0072 0.0167 -0.0025 0.0047 0.0032 0.0046 -0.0002 -0.0022 50 O23 3d1+ -0.0013 -0.0014 0.0003 -0.0023 0.0039 -0.0014 -0.0008 0.0034 -0.0035 0.0006 51 O23 3d2+ 0.0001 0.0000 0.0120 0.0117 -0.0007 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-0.0004 27 FE2 4f2- 0.0006 0.0001 0.0001 -0.0003 0.0011 -0.0018 0.0011 -0.0007 -0.0021 0.0016 28 FE2 4f1- -0.0001 -0.0002 -0.0008 0.0007 -0.0015 0.0013 -0.0007 0.0018 0.0023 0.0011 29 H23 1s 0.0089 0.0049 -0.0461 -0.0345 0.0311 0.0136 -0.0024 -0.1595 -0.2291 -0.0983 30 H23 1s -0.2076 0.0194 0.0533 -0.1026 0.1315 0.2363 -0.0770 -2.1333 -3.3641 -0.9941 31 O1 2py 0.0599 0.0552 -0.0765 0.0183 0.0458 0.0302 0.0015 -0.0958 0.1001 -0.0916 32 O1 2py 0.0887 0.1178 -0.1908 0.0831 0.1187 0.0708 0.0553 -0.2262 0.2815 -0.2285 33 O1 2py -1.0425 -0.8786 1.1306 -0.2843 -1.7754 0.2966 -0.1613 -0.8063 0.2049 -0.7377 34 O1 3d2- 0.0001 -0.0033 0.0012 -0.0020 -0.0096 0.0053 -0.0077 -0.0103 0.0052 -0.0083 35 O1 3d1- -0.0023 -0.0037 -0.0031 -0.0014 -0.0011 0.0060 0.0063 -0.0012 -0.0003 0.0070 36 O23 1s 0.0626 0.0138 -0.0517 -0.0138 -0.0017 0.0387 -0.0647 -0.0791 -0.0295 -0.0449 37 O23 1s -0.1544 -0.0243 0.2727 0.0702 0.1702 -0.4837 0.7289 0.6544 0.3876 0.3338 38 O23 2px -0.0810 0.0934 0.0390 0.0541 0.1195 0.0334 0.0291 -0.0028 -0.2545 0.0520 39 O23 2px -0.1457 0.2350 0.1383 0.1353 0.3932 0.1080 0.0519 -0.0536 -0.7980 0.1279 40 O23 2px 0.7214 -0.9320 -0.4116 -1.3774 -0.9870 -1.4897 -0.1843 0.0959 -2.0690 0.3333 41 O23 2py 0.0513 -0.0368 -0.1011 -0.0700 0.0244 -0.0723 0.0382 -0.1790 -0.2758 -0.0822 42 O23 2py 0.0895 -0.0833 -0.1785 -0.2145 0.0783 -0.2051 0.1698 -0.4978 -0.9015 -0.2204 43 O23 2py -1.6478 0.3350 1.7462 1.0023 0.2123 1.4873 -0.4424 -1.7762 -2.5719 -1.0304 44 O23 2pz -0.1137 -0.0267 -0.1290 0.0441 -0.0756 0.0857 0.0180 0.1557 -0.0640 -0.1426 45 O23 2pz -0.1575 -0.0457 -0.3115 0.1618 -0.2286 0.1791 0.0507 0.3628 -0.1584 -0.3414 46 O23 2pz 2.1870 0.3638 3.1827 -3.4831 2.3558 0.1183 -0.7152 0.5908 0.4299 -2.1887 47 O23 3d2- -0.0046 0.0025 0.0021 0.0016 0.0036 0.0079 -0.0024 -0.0122 -0.0200 -0.0062 48 O23 3d1- -0.0061 0.0029 -0.0051 0.0109 -0.0052 -0.0074 -0.0043 0.0039 -0.0012 0.0005 49 O23 3d0 0.0067 0.0019 0.0000 0.0000 -0.0005 0.0035 -0.0132 0.0153 0.0002 0.0170 50 O23 3d1+ 0.0005 -0.0065 0.0001 0.0096 0.0003 -0.0108 -0.0100 0.0038 -0.0006 -0.0076 51 O23 3d2+ 0.0005 0.0055 0.0006 0.0075 0.0020 0.0125 -0.0068 -0.0063 0.0201 -0.0067 52 N12 1s 0.0211 0.0066 -0.0039 0.0022 0.0096 -0.0262 -0.0854 -0.0378 0.0072 0.0132 53 N12 2px 0.0103 -0.2298 -0.0612 0.1338 0.1643 0.0083 0.0265 0.0045 -0.0093 -0.0954 54 N12 2px -0.0063 -0.7277 0.0738 0.4490 0.7259 0.0002 0.4613 0.3202 0.1063 -1.4184 55 N12 2py -0.2540 0.1050 -0.0771 -0.2289 0.0213 -0.0294 -0.0385 0.0181 0.0008 0.0035 56 N12 2py -0.7755 0.3280 -0.1262 -0.9887 0.0968 -0.0380 0.4636 0.3952 -0.0177 -0.1325 57 N12 2pz 0.1062 -0.0153 0.1458 0.1361 -0.1451 0.0924 0.0238 -0.0113 -0.1090 0.0568 58 N12 2pz 0.2831 -0.0590 0.2498 0.6300 -0.7405 0.5667 0.8821 0.1323 -0.6512 0.8089 59 N3 2py -0.0693 -0.1763 0.0045 -0.0464 0.1302 0.0960 -0.0415 -0.0037 0.0211 0.0836 60 N3 2py -0.1854 -0.5401 -0.1515 -0.1464 0.4704 0.4787 -0.1610 -0.1148 -0.0460 1.1637 61 N45 1s 0.0148 -0.0002 -0.0498 -0.0253 -0.0191 0.0731 0.0001 0.0236 -0.0160 -0.0100 62 N45 2px 0.0110 0.0796 0.0205 0.0275 0.1093 0.0306 0.0777 -0.0942 0.0254 0.0246 63 N45 2px -0.2213 0.2685 -0.0031 0.4132 0.2519 -0.0172 0.7518 -1.1165 0.4434 0.5206 64 N45 2py 0.0446 -0.0299 -0.0726 0.0079 -0.0407 -0.0696 -0.0186 0.0156 -0.0041 0.0199 65 N45 2py -0.0054 -0.1369 -0.1800 0.2680 -0.1013 -0.7490 0.0247 -0.0075 0.0463 0.2453 66 N45 2pz 0.0906 0.0133 -0.1980 0.0089 -0.0048 -0.0007 0.0375 0.0175 0.0821 0.0189 67 N45 2pz 0.3070 -0.0109 -1.2752 0.0843 -0.5284 0.7195 0.3265 -0.3472 0.4711 0.2641 68 N6 2py 0.0172 0.0567 -0.0376 0.0702 0.0379 0.0225 -0.0694 0.0818 -0.0030 -0.0164 69 N6 2py 0.1702 0.2725 -0.0310 0.1841 0.3661 -0.0064 -0.6147 0.9354 -0.2958 -0.3433 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2710 0.3498 0.7153 0.7844 0.8515 0.9909 1.0956 1.1976 1.2168 1.2313 1 FE1 2py -0.0013 -0.0183 0.0048 0.0164 0.0103 -0.0020 0.0026 0.0046 0.0054 -0.0002 2 FE1 2py -0.0097 -0.1337 0.0362 0.1225 0.0773 -0.0152 0.0201 0.0345 0.0412 -0.0012 3 FE1 2py 0.0055 -0.1377 -0.0169 -0.0724 -0.0276 0.0101 -0.0080 -0.0157 -0.0332 0.0014 4 FE1 2py -0.9179 2.2558 0.3457 0.2810 -0.1467 -0.1686 0.1228 -0.3917 0.1267 -0.0111 5 FE1 2py 0.3012 1.2172 -0.3741 -0.5142 -0.3256 0.2236 -0.0272 0.3961 -0.2064 0.0156 6 FE1 3d2- 0.0443 0.0127 -0.0525 -0.0086 -0.0747 0.4509 0.2198 -0.1309 0.0860 -0.0108 7 FE1 3d2- 0.0397 0.0178 0.1180 0.1659 0.2290 -0.9590 -0.4975 0.2495 -0.1742 0.0220 8 FE1 3d2- -1.0424 -0.7768 0.2263 -0.1895 -0.3951 1.2035 0.6104 0.1249 -0.2103 0.0402 9 FE1 3d1- 0.0328 0.0131 -0.0331 -0.1989 0.0351 -0.2788 -0.0593 -0.2403 0.1509 -0.0237 10 FE1 3d1- 0.0165 0.0500 0.1129 0.5850 0.0394 0.5496 0.0942 0.4909 -0.3438 0.0508 11 FE1 3d1- 0.2260 -2.2736 -0.4443 -0.7712 -0.2331 -0.7164 -0.2220 -0.0310 0.2740 -0.0511 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0003 -0.0003 -0.0002 0.0001 -0.0001 0.0002 -0.0001 13 FE1 4f2- -0.0017 -0.0038 -0.0008 -0.0008 -0.0014 0.0015 -0.0008 0.0004 -0.0023 0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0007 -0.0026 0.0011 -0.0003 0.0015 0.0015 -0.0011 0.0001 15 FE2 2py -0.0138 0.0132 -0.0192 0.0044 0.0069 -0.0065 0.0035 0.0062 0.0041 0.0003 16 FE2 2py -0.1030 0.0987 -0.1458 0.0335 0.0529 -0.0499 0.0267 0.0477 0.0321 0.0024 17 FE2 2py -0.0598 0.0665 0.0979 -0.0228 -0.0394 0.0292 -0.0470 -0.0528 -0.0197 -0.0024 18 FE2 2py 0.6683 -2.0777 -0.4043 -0.2038 0.0814 0.0997 0.5459 -0.0803 0.0913 -0.0135 19 FE2 2py 1.0434 -0.7831 0.6576 0.1245 -0.3425 0.1467 -0.2635 0.0603 -0.3074 0.0100 20 FE2 3d2- 0.0431 0.0201 0.0227 0.1549 -0.4133 -0.2055 0.2492 0.0812 0.0423 -0.0042 21 FE2 3d2- 0.0100 -0.0155 -0.1981 -0.3049 1.0191 0.4678 -0.6057 -0.2176 -0.0901 0.0096 22 FE2 3d2- -1.1851 -0.0016 0.1078 0.1462 -1.5281 -0.3445 0.2068 0.3937 0.6313 -0.0477 23 FE2 3d1- -0.0320 -0.0195 -0.2008 0.1406 -0.2475 0.0721 -0.3915 -0.1470 0.1047 -0.0093 24 FE2 3d1- -0.0325 0.0559 0.6521 -0.3659 0.4960 -0.1373 0.9582 0.3705 -0.2775 0.0267 25 FE2 3d1- 1.3245 -1.8683 -0.9919 0.2555 -0.6735 -0.2337 -0.2155 0.0575 0.6529 -0.0557 26 FE2 4f3- 0.0002 0.0001 -0.0005 0.0000 -0.0002 -0.0002 -0.0002 0.0001 0.0006 0.0047 27 FE2 4f2- 0.0036 -0.0018 -0.0016 -0.0007 0.0018 -0.0014 0.0033 0.0016 0.0031 -0.0004 28 FE2 4f1- -0.0021 0.0024 0.0020 -0.0015 -0.0003 -0.0014 -0.0032 -0.0021 0.0016 -0.0003 29 H23 1s -0.0196 -0.0052 -0.1383 0.2500 0.1042 0.0669 -0.5131 1.2131 -0.4820 0.0406 30 H23 1s -1.0438 -0.4221 0.1770 -0.3529 0.3066 -0.4802 1.4547 -2.5946 1.2133 -0.1036 31 O1 2py -0.0187 -0.0059 -0.0852 0.1694 -0.0722 0.1003 0.0431 0.0138 -0.0417 -0.0558 32 O1 2py 0.0104 -0.0099 0.0831 -0.1751 0.0387 -0.0886 -0.0870 -0.0432 -0.0091 0.0854 33 O1 2py 0.1172 -0.0306 -0.1976 0.1296 0.9566 -0.4543 -0.1506 -0.2999 0.1152 -0.1988 34 O1 3d2- -0.0106 -0.0064 -0.0138 0.0328 -0.0452 0.0405 0.0032 0.0016 0.0100 -0.0034 35 O1 3d1- -0.0030 0.0087 -0.0215 -0.0045 -0.0278 -0.0469 -0.0150 0.0013 0.0041 -0.0176 36 O23 1s -0.1086 -0.0579 -0.0206 0.0248 0.0072 0.0370 -0.2236 0.1192 -0.0911 0.0079 37 O23 1s 1.7495 0.7424 -0.2581 0.3361 0.2085 -0.0440 -0.0622 0.3097 -0.1644 0.0056 38 O23 2px -0.0103 -0.0058 0.1212 -0.2087 0.0886 -0.1375 -0.0189 0.1069 -0.0824 -0.1202 39 O23 2px -0.0257 0.0456 -0.0147 0.0677 -0.0606 0.0194 0.4116 -0.0924 0.2189 0.1650 40 O23 2px -1.7448 -0.6966 0.2086 -0.1304 -0.7977 0.2169 0.8268 -0.6272 0.4409 -0.3642 41 O23 2py -0.0651 -0.0446 0.0389 -0.0232 -0.0034 -0.0324 0.0677 0.1911 -0.1623 0.0623 42 O23 2py -0.0249 0.0341 0.1381 -0.2290 -0.0210 -0.1468 0.5231 -0.2182 0.2791 -0.1075 43 O23 2py -2.7654 -1.0355 -0.0205 0.0210 0.5547 -0.5406 1.1374 -1.7268 1.0565 0.0967 44 O23 2pz -0.1072 0.2460 -0.0885 -0.0608 0.0402 0.1552 -0.1235 -0.1652 0.0397 -0.0085 45 O23 2pz -0.3102 0.8109 -0.0788 -0.0221 -0.0517 0.0312 -0.3297 -0.2679 0.2227 -0.0218 46 O23 2pz -0.3739 1.0414 -0.7959 -0.2349 -0.7621 -0.9567 -0.1572 0.2634 0.4005 -0.0406 47 O23 3d2- 0.0056 0.0038 -0.0346 0.0677 -0.0149 0.0444 -0.0868 0.1672 -0.0479 0.0098 48 O23 3d1- 0.0029 -0.0069 0.0245 0.0190 -0.0161 -0.0535 0.0682 0.0933 -0.0435 0.0224 49 O23 3d0 -0.0132 -0.0068 0.0084 -0.0222 0.0469 -0.0363 -0.0104 -0.0886 0.0400 -0.0023 50 O23 3d1+ 0.0049 -0.0143 0.0390 0.0161 0.0227 0.0233 0.0566 0.0530 -0.0332 -0.0257 51 O23 3d2+ -0.0154 -0.0081 0.0042 -0.0012 -0.0431 0.0207 0.0535 -0.0944 0.0383 0.0015 52 N12 1s 0.0395 0.0861 0.0404 0.1359 0.0675 -0.0185 -0.0040 -0.0308 0.0197 -0.0017 53 N12 2px 0.0491 0.0298 -0.1395 -0.4449 -0.2129 -0.0752 -0.0883 0.2555 0.1032 0.2874 54 N12 2px 0.1418 -0.0351 0.1176 0.4803 0.2357 -0.3852 -0.1192 -0.2543 0.0611 -0.1737 55 N12 2py 0.0183 0.0670 -0.1670 -0.5327 -0.3090 0.0505 -0.0299 0.2744 -0.2079 -0.1340 56 N12 2py -0.4732 -0.1426 0.4266 1.1497 0.4040 -0.2332 -0.0391 -0.1830 0.1572 0.0779 57 N12 2pz 0.0897 0.1022 -0.2027 -0.4962 -0.2122 0.1934 0.0240 0.1236 -0.2608 0.0094 58 N12 2pz -0.3553 0.5757 0.4172 0.9626 0.4257 0.0307 0.0418 -0.1860 0.1144 0.0108 59 N3 2py -0.0323 0.0150 0.0374 0.1163 0.0316 0.0829 0.0547 -0.0797 -0.1517 0.1346 60 N3 2py -0.3599 -0.0191 0.1140 0.1629 0.0003 0.2212 0.0884 0.1224 -0.0022 -0.0517 61 N45 1s 0.0847 -0.0507 -0.1426 0.0256 0.0486 -0.0223 0.0285 0.0019 0.0172 0.0001 62 N45 2px 0.0600 0.0225 0.4769 -0.1089 -0.0733 0.1851 -0.2528 0.3036 0.5973 -0.9753 63 N45 2px 0.0025 0.1805 -0.4977 -0.0123 0.5608 0.0445 0.1135 -0.3945 -0.5480 0.7582 64 N45 2py 0.0604 -0.0442 0.5609 -0.1044 -0.2108 0.2307 -0.3265 0.0270 0.0227 0.5211 65 N45 2py -0.5018 -0.1177 -1.2371 0.1389 0.4180 -0.0202 0.0746 -0.1481 0.1683 -0.4064 66 N45 2pz -0.1472 0.0303 -0.5362 0.0241 0.2262 -0.0429 0.3396 0.4653 0.5868 -0.0568 67 N45 2pz -0.0811 0.5899 1.1198 -0.1486 -0.1215 0.1385 -0.1620 -0.2651 -0.7461 0.0675 68 N6 2py -0.0160 -0.0314 -0.1294 0.0401 -0.0409 -0.0468 0.0451 -0.2102 -0.5916 -0.5306 69 N6 2py -0.2419 -0.1916 -0.1865 0.0795 -0.2761 -0.0486 -0.0551 0.2387 0.6203 0.3912 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2580 1.2661 1.2823 1.2956 1.3096 1.3227 1.3334 1.4174 1.4577 2.1956 1 FE1 2py 0.0002 -0.0003 -0.0069 -0.0009 -0.0004 0.0063 0.0049 0.0378 0.0032 -0.0411 2 FE1 2py 0.0013 -0.0019 -0.0528 -0.0072 -0.0030 0.0480 0.0375 0.2910 0.0237 -0.3263 3 FE1 2py 0.0049 0.0011 0.0513 0.0182 0.0044 -0.0634 -0.0120 -0.2531 0.0309 0.4059 4 FE1 2py -0.0258 0.0029 -0.0560 -0.0366 0.0041 0.2747 -0.1508 0.4948 -1.1634 -1.0133 5 FE1 2py -0.0034 0.0200 -0.0128 -0.3357 -0.0921 -0.2462 -0.1875 0.0850 0.1472 -0.2924 6 FE1 3d2- -0.1120 -0.0105 -0.2468 -0.0297 -0.0117 -0.0514 0.0607 0.0161 -0.0417 -0.0226 7 FE1 3d2- 0.2367 0.0235 0.6128 0.1133 0.0399 0.0914 -0.1352 -0.2534 0.2058 0.1154 8 FE1 3d2- 0.1104 -0.0676 -0.9692 0.4931 0.1869 0.3991 0.3566 0.3521 0.3106 0.1661 9 FE1 3d1- -0.2516 -0.0007 -0.2126 -0.1815 -0.0739 0.1090 0.0702 0.0569 0.0214 -0.0527 10 FE1 3d1- 0.5374 -0.0004 0.5025 0.4577 0.1788 -0.3643 -0.1371 -0.4532 0.0928 0.2538 11 FE1 3d1- -0.3552 0.0352 0.3350 -0.6448 -0.2938 -0.1154 0.1521 0.0459 0.6894 0.3279 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 0.0015 0.0000 0.0008 -0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 0.0000 0.0033 -0.0005 -0.0005 0.0046 -0.0014 -0.0114 0.0097 0.0110 14 FE1 4f1- 0.0005 -0.0001 0.0002 0.0004 0.0005 -0.0044 -0.0025 -0.0125 -0.0020 0.0118 15 FE2 2py -0.0011 0.0001 -0.0079 0.0025 0.0008 0.0073 0.0090 0.0466 0.0048 0.1242 16 FE2 2py -0.0082 0.0010 -0.0613 0.0193 0.0060 0.0564 0.0699 0.3645 0.0379 1.0025 17 FE2 2py 0.0165 -0.0008 0.0506 -0.0276 -0.0083 -0.0752 -0.0704 -0.3566 -0.0931 -1.2672 18 FE2 2py 0.0226 -0.0070 0.0969 0.1102 0.0324 0.2552 0.1095 0.4957 1.2723 1.3173 19 FE2 2py -0.3751 -0.0018 -0.1963 0.1297 0.0357 -0.1286 0.1299 0.1892 -0.1069 0.3977 20 FE2 3d2- -0.0387 -0.0009 -0.0280 -0.0413 -0.0227 -0.0436 0.0502 0.0111 0.0354 0.0544 21 FE2 3d2- 0.1380 0.0022 0.0947 0.0921 0.0599 0.0866 -0.1955 -0.2112 -0.2329 -0.1328 22 FE2 3d2- -0.1408 0.0055 0.0339 -0.6356 -0.3054 0.3785 0.2970 0.4099 -0.2562 -0.5014 23 FE2 3d1- 0.0013 0.0010 0.0492 -0.0076 -0.0009 -0.0623 -0.0220 -0.0405 -0.0023 -0.0158 24 FE2 3d1- -0.0330 -0.0022 -0.1453 0.0696 0.0181 0.2674 0.1165 0.3813 0.2071 0.0400 25 FE2 3d1- -0.1017 0.0159 0.4203 -0.3263 -0.1563 0.1377 0.0663 -0.0015 0.6802 0.3768 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0003 -0.0007 -0.0001 0.0001 -0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0006 -0.0001 -0.0022 0.0007 0.0001 -0.0058 0.0035 0.0122 0.0141 0.0114 28 FE2 4f1- -0.0035 0.0000 0.0002 -0.0009 -0.0004 -0.0046 -0.0010 -0.0150 -0.0016 -0.0015 29 H23 1s -0.4763 0.0012 -0.8219 -0.4321 -0.1891 0.0716 0.3988 0.4112 0.0521 -0.1976 30 H23 1s 0.8257 0.0001 1.6209 1.0044 0.4727 0.5497 -0.8902 1.2677 0.0922 -0.3715 31 O1 2py 0.0007 -0.5732 0.0497 -0.0659 0.0731 0.7699 -0.0606 -0.1631 0.0053 -0.0054 32 O1 2py 0.0061 0.7674 -0.0343 0.0585 -0.0964 -1.2223 0.0954 0.1600 -0.0190 0.0168 33 O1 2py 0.0469 -0.5386 0.4193 0.2212 -0.0110 0.2362 -0.4097 -0.5639 -0.0357 0.0015 34 O1 3d2- 0.0154 0.0092 0.0054 0.0191 -0.0027 -0.0741 0.0005 -0.0053 -0.0064 -0.0816 35 O1 3d1- -0.0029 0.0033 0.0097 -0.0136 0.0057 0.0055 -0.0007 -0.0018 -0.0225 -0.3218 36 O23 1s 0.0395 0.0078 0.0668 0.0141 0.0056 -0.2048 -0.0139 -0.1161 0.0152 0.1869 37 O23 1s -0.3040 0.0129 -0.2417 -0.1465 -0.0460 -0.1032 -0.0187 -0.3287 0.0185 0.5782 38 O23 2px -0.1894 -0.9936 -0.1272 -0.2039 0.0842 -0.7779 0.0923 -0.4774 -0.0592 0.1470 39 O23 2px 0.0308 1.3178 -0.1368 0.1712 -0.1200 1.4545 -0.0300 1.2197 0.1446 -0.3678 40 O23 2px 0.2558 -0.9877 0.1061 0.2270 -0.1702 0.1168 0.0700 0.6513 0.0453 -0.1822 41 O23 2py -0.2723 0.5670 -0.2792 -0.1979 -0.1861 0.1942 -0.0095 -1.1743 -0.0914 0.2407 42 O23 2py -0.0024 -0.7610 -0.0984 0.0667 0.1540 0.0775 0.1885 2.4660 0.2163 -0.5981 43 O23 2py 0.5376 0.5341 0.9468 0.6082 0.4126 0.6525 -0.5417 -0.0612 -0.0257 -0.3224 44 O23 2pz -0.1871 -0.0037 -0.0230 0.1579 0.0355 -0.0127 0.2348 -0.1409 1.3884 0.0319 45 O23 2pz 0.0797 0.0030 -0.2749 -0.4927 -0.1315 0.0539 -0.4342 0.2571 -2.7201 -0.5325 46 O23 2pz -0.5062 0.0550 0.9986 -0.2823 -0.2414 -0.0584 0.4781 -0.2070 0.7907 -1.1659 47 O23 3d2- -0.0255 -0.0103 -0.0802 -0.0263 -0.0010 -0.0056 0.0467 0.1078 0.0068 0.0594 48 O23 3d1- 0.0532 -0.0010 0.0741 0.0369 0.0020 -0.0078 -0.0069 -0.0300 0.1728 -0.5230 49 O23 3d0 0.0585 0.0002 0.1041 0.0545 0.0253 0.0272 -0.0583 -0.0950 -0.0067 0.3434 50 O23 3d1+ 0.0367 0.0031 0.0327 0.0253 0.0285 -0.0101 0.0033 -0.0155 0.1242 0.0708 51 O23 3d2+ 0.0310 -0.0173 0.0557 0.0237 0.0279 -0.0828 -0.0212 -0.0686 -0.0122 -0.1505 52 N12 1s -0.0086 -0.0007 -0.0015 0.0163 0.0045 -0.0173 0.0095 -0.0209 -0.0118 0.0023 53 N12 2px 0.1764 -0.2145 -0.3139 0.9293 -0.6081 0.0831 -0.1119 -0.0570 -0.0499 -0.0192 54 N12 2px -0.0865 0.2261 0.5783 -0.7722 0.4391 -0.2695 0.0064 -0.0487 -0.1710 0.0128 55 N12 2py 0.1269 0.1127 -0.0880 -0.2380 0.6408 0.0125 -0.7606 0.0759 0.1584 0.0126 56 N12 2py 0.0493 -0.1157 0.3049 0.4373 -0.4286 -0.0993 0.7191 -0.2712 -0.2068 0.0003 57 N12 2pz 0.1163 0.0311 0.7118 -0.3761 -0.3237 0.0721 0.7215 0.0229 -0.0664 0.0032 58 N12 2pz 0.1150 -0.0363 -0.5251 0.6230 0.3904 0.1318 -0.6507 -0.0802 -0.2805 -0.0929 59 N3 2py -0.0954 -0.0728 0.1552 -0.3412 -0.6455 -0.0840 -0.5519 0.1086 0.1404 0.0236 60 N3 2py 0.1007 0.0658 -0.2940 0.4393 0.5476 0.1949 0.5585 -0.1123 0.0295 -0.0122 61 N45 1s 0.0161 0.0000 0.0093 -0.0026 0.0006 -0.0180 -0.0086 -0.0204 0.0061 -0.0013 62 N45 2px 0.0721 0.0630 0.0752 -0.0374 -0.2943 0.0800 -0.0741 -0.0115 0.0339 0.0464 63 N45 2px 0.0674 0.0051 -0.0455 0.2398 0.3705 -0.2725 -0.0078 -0.1264 0.1500 0.1412 64 N45 2py -0.7702 -0.0131 0.3631 0.2095 0.2397 0.0792 -0.0713 0.0932 -0.1031 0.0647 65 N45 2py 0.8469 -0.0300 -0.2718 -0.2347 -0.2253 -0.1589 -0.0224 -0.2677 0.1055 -0.0775 66 N45 2pz -0.6531 0.0238 0.4810 0.1538 0.0634 -0.0657 -0.1651 -0.0309 -0.0445 -0.0667 67 N45 2pz 0.4314 -0.0237 -0.6454 -0.0215 -0.0055 -0.1161 0.1785 0.0908 -0.2867 -0.0500 68 N6 2py -0.3738 0.0412 0.0656 0.3488 -0.0453 -0.0184 -0.0316 0.0640 -0.0779 -0.0074 69 N6 2py 0.3058 0.0031 -0.0565 -0.5115 -0.0433 0.1457 0.0553 -0.0338 -0.0817 -0.1622 Orbital 51 52 Energy 2.2395 2.2432 1 FE1 2py 0.0003 -0.0106 2 FE1 2py 0.0020 -0.0837 3 FE1 2py -0.0026 0.0950 4 FE1 2py 0.0094 0.0483 5 FE1 2py 0.0035 0.0107 6 FE1 3d2- 0.0000 0.0112 7 FE1 3d2- -0.0006 -0.0587 8 FE1 3d2- -0.0033 -0.1199 9 FE1 3d1- 0.0001 -0.0440 10 FE1 3d1- -0.0017 0.0734 11 FE1 3d1- -0.0041 -0.1887 12 FE1 4f3- -0.0050 -0.0001 13 FE1 4f2- -0.0002 -0.0095 14 FE1 4f1- -0.0001 -0.0040 15 FE2 2py -0.0012 0.0008 16 FE2 2py -0.0101 0.0067 17 FE2 2py 0.0128 -0.0155 18 FE2 2py -0.0131 0.1726 19 FE2 2py -0.0037 0.0618 20 FE2 3d2- -0.0006 0.0183 21 FE2 3d2- 0.0013 -0.0794 22 FE2 3d2- 0.0029 -0.1852 23 FE2 3d1- 0.0001 0.0317 24 FE2 3d1- 0.0004 -0.0399 25 FE2 3d1- -0.0037 0.1840 26 FE2 4f3- -0.0062 0.0000 27 FE2 4f2- -0.0001 0.0130 28 FE2 4f1- 0.0000 -0.0059 29 H23 1s 0.0026 -0.0174 30 H23 1s -0.0008 -0.4662 31 O1 2py 0.0097 0.0088 32 O1 2py 0.0004 -0.0482 33 O1 2py -0.1159 0.0980 34 O1 3d2- 0.5762 -0.5329 35 O1 3d1- 0.0491 -0.0429 36 O23 1s 0.0052 1.3525 37 O23 1s 0.0050 2.0581 38 O23 2px 0.0153 -0.0377 39 O23 2px 0.0051 0.0445 40 O23 2px -0.2049 -0.2828 41 O23 2py -0.0123 -0.0497 42 O23 2py 0.0054 -0.0139 43 O23 2py 0.1167 -0.3038 44 O23 2pz -0.0003 -0.0078 45 O23 2pz 0.0042 -0.0197 46 O23 2pz 0.0121 -0.1090 47 O23 3d2- -0.5809 -0.6814 48 O23 3d1- -0.0400 -0.0653 49 O23 3d0 -0.0084 -0.6490 50 O23 3d1+ 0.0748 0.0249 51 O23 3d2+ -0.9977 -0.2111 52 N12 1s 0.0000 -0.0010 53 N12 2px -0.0116 -0.0027 54 N12 2px 0.0360 0.0270 55 N12 2py 0.0065 -0.0194 56 N12 2py -0.0202 0.0327 57 N12 2pz -0.0002 -0.0325 58 N12 2pz 0.0014 0.1228 59 N3 2py -0.0071 -0.0069 60 N3 2py 0.0209 -0.0083 61 N45 1s 0.0001 -0.0024 62 N45 2px -0.0164 -0.0026 63 N45 2px 0.0429 0.0458 64 N45 2py 0.0084 -0.0178 65 N45 2py -0.0250 0.0224 66 N45 2pz 0.0008 0.0288 67 N45 2pz 0.0007 -0.1070 68 N6 2py -0.0091 -0.0069 69 N6 2py 0.0264 -0.0283 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3089 2ududu dudu 0.062975 0.003966 3124 u2dudu dudu -0.395350 0.156302 3125 u2dudu uddu -0.228429 0.052180 3132 u2dudu duud -0.228540 0.052231 3133 u2dudu udud -0.131683 0.017340 3135 u2dudu uudd -0.185904 0.034560 3299 u2uddu dudu -0.228196 0.052073 3300 u2uddu uddu -0.131849 0.017384 3307 u2uddu duud -0.131913 0.017401 3308 u2uddu udud -0.076007 0.005777 3310 u2uddu uudd -0.107303 0.011514 3544 uud2du dudu 0.100908 0.010182 3545 uud2du uddu 0.058305 0.003399 3552 uud2du duud 0.058334 0.003403 5133 u2duud dudu 0.228241 0.052094 5134 u2duud uddu 0.131879 0.017392 5135 u2duuu dddu 0.186905 0.034933 5144 u2duud duud 0.131939 0.017408 5145 u2duud udud 0.076489 0.005851 5146 u2duuu ddud 0.107910 0.011645 5149 u2duud uudd 0.107492 0.011554 5150 u2duuu dudd 0.152608 0.023289 5151 u2duuu uddd 0.118090 0.013945 5388 u2udud dudu 0.132079 0.017445 5389 u2udud uddu 0.076316 0.005824 5390 u2uduu dddu 0.107627 0.011584 5399 u2udud duud 0.076351 0.005829 5401 u2uduu ddud 0.062139 0.003861 5404 u2udud uudd 0.062203 0.003869 5405 u2uduu dudd 0.087905 0.007727 5406 u2uduu uddd 0.068008 0.004625 5745 uud2ud dudu -0.058805 0.003458 5949 u2uudd dudu 0.186418 0.034752 5950 u2uudd uddu 0.107727 0.011605 5951 u2uudu dddu 0.152473 0.023248 5960 u2uudd duud 0.107763 0.011613 5961 u2uudd udud 0.062244 0.003874 5962 u2uudu ddud 0.087947 0.007735 5965 u2uudd uudd 0.087722 0.007695 5966 u2uudu dudd 0.124475 0.015494 5967 u2uudu uddd 0.096275 0.009269 8344 ududu2 dudu -0.122934 0.015113 8345 ududu2 uddu -0.071020 0.005044 8355 ududu2 duud -0.071053 0.005049 8359 ududu2 uudd -0.057867 0.003349 8446 uuddu2 dudu 0.064998 0.004225 9211 uduud2 dudu -0.070962 0.005036 9466 uuudd2 dudu 0.056103 0.003148 11497 u2uuud dddu -0.118243 0.013981 11500 u2uuud ddud -0.068412 0.004680 11502 u2uuud dudd -0.096604 0.009332 11503 u2uuud uddd -0.074835 0.005600 11504 u2uuuu dddd -0.091801 0.008427 11785 uduuu2 dddu -0.058096 0.003375 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.18 0.86 Integral section 0.00 0.00 Orbital transfm. 17.40 17.73 3-part. density 1132.41 1132.57 Integral section 0.87 1.50 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 490 494 Cond nr: .30E+10 .23E+10 CPU sec: 1245.4 1273.7 2519.1 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .21E+08 .15E+06 CPU sec: 0.1 0.1 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .17E+07 .18E+06 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 496 488 Cond nr: .42E+10 .54E+09 CPU sec: 1271.5 1181.2 2452.7 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .24E+08 .53E+07 CPU sec: 3.0 2.2 5.2 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .11E+06 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .11E+06 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .34E+07 .28E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 3.7 2.2 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.7 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 2520.1 2457.3 4977.4 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7916094 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.002049-0.050141-0.008366-0.168807-0.151284-0.067829-0.248572-0.754072-1.447023 0.010660 2 0.001985-0.050265-0.008476-0.168750-0.151507-0.067986-0.248976-0.754302-1.448277 0.002407 3 0.001977-0.050246-0.008482-0.168772-0.151474-0.067992-0.248981-0.754275-1.448245 0.000566 4 0.001982-0.050247-0.008480-0.168779-0.151482-0.067994-0.248978-0.754280-1.448258 0.000799 5 0.001980-0.050239-0.008483-0.168791-0.151470-0.067998-0.248980-0.754269-1.448250 0.000026 6 0.001980-0.050239-0.008483-0.168791-0.151470-0.067998-0.248979-0.754268-1.448247 0.000009 7 0.001980-0.050239-0.008482-0.168791-0.151470-0.067998-0.248979-0.754269-1.448247 0.000009 8 0.001980-0.050239-0.008482-0.168791-0.151470-0.067998-0.248979-0.754269-1.448247 0.000016 9 0.001980-0.050239-0.008483-0.168791-0.151470-0.067998-0.248979-0.754269-1.448247 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00051203 0.00146826 0.00198029 VJTIP 0.00006838 0.00005977 0.00012815 VJTIM -0.01468321 -0.03568393 -0.05036714 ATVX -0.00606411 -0.00241840 -0.00848250 AIVX -0.10028320 -0.06850759 -0.16879080 VJAIP -0.04266783 -0.03815520 -0.08082303 VJAIM -0.03660364 -0.03404313 -0.07064678 BVATP -0.00591510 -0.00056378 -0.00647888 BVATM -0.02183929 -0.03967953 -0.06151882 BJATP -0.08054521 -0.03668928 -0.11723449 BJATM -0.08374629 -0.04799844 -0.13174473 BJAIP -0.30860939 -0.18028022 -0.48888961 BJAIM -0.12657754 -0.13880143 -0.26537896 Summed: -0.82695440 -0.62129290 -1.44824730 Reference energy: -303.6233181594 E2 (Non-variational): -1.4482473004 Shift correction: -0.0249538183 E2 (Variational): -1.4732011188 Total energy: -305.0965192781 Residual norm: 0.0000000262 Reference weight: 0.73254 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0764802031 One Inactive Excited: -0.4157897280 Two Inactive Excited: -0.9559773694 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.32389781 -0.00006491 -0.00008247 0.00000001 VJTU 1 Mu1.0002 In1.007 -0.31814935 -0.00006724 -0.00008359 0.00000001 VJTU 1 Mu1.0003 In1.007 -0.29234172 0.00002212 0.00002848 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.27056513 -0.00000853 -0.00001200 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.26750958 -0.00000918 -0.00001106 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.25157044 -0.00000342 -0.00000475 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.23896384 0.00002623 0.00003022 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.22835480 -0.00000324 -0.00000496 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.22656102 -0.00000838 -0.00001134 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.22119196 -0.00000951 -0.00001451 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.21891044 -0.00001686 -0.00001867 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.20800330 0.00002276 0.00003491 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.20233159 0.00000072 0.00000004 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.19683273 0.00001848 0.00002628 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.19236109 -0.00000194 -0.00000308 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.18910780 0.00000174 -0.00000062 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.18672578 0.00000986 0.00000961 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.17526783 -0.00000997 -0.00001225 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.16807367 -0.00006738 -0.00006491 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.14925826 -0.00001287 -0.00001045 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.14258030 -0.00001198 -0.00000950 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.05944552 -0.00001302 -0.00000652 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.04533139 -0.00005051 -0.00001654 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.04177255 -0.00000661 0.00000050 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.03791469 0.00000897 0.00000186 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.03475354 -0.00004135 -0.00001040 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.03040442 -0.00008610 -0.00001957 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.02773292 0.00007033 0.00001397 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.02126727 0.00017133 0.00002621 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.01952830 0.00003990 0.00000584 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.01725098 -0.00004751 -0.00000595 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.01632683 -0.00001933 -0.00000288 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.01274613 0.00001103 0.00000128 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.01213369 -0.00004315 -0.00000357 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.01174146 -0.00000293 -0.00000008 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.00904796 -0.00005856 -0.00000359 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.00730487 0.00001695 0.00000105 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.00535599 -0.00004816 -0.00000198 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.00279386 0.00004906 0.00000100 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.00119770 -0.00002299 -0.00000021 0.00000000 VJTU 1 Mu1.0041 In1.007 0.00118791 -0.00000935 0.00000008 0.00000000 VJTU 1 Mu1.0042 In1.007 0.00461409 -0.00008338 0.00000277 0.00000000 VJTU 1 Mu1.0043 In1.007 0.00903155 0.00014375 -0.00000993 0.00000000 VJTU 1 Mu1.0044 In1.007 0.01202672 -0.00000417 -0.00000029 0.00000000 VJTU 1 Mu1.0045 In1.007 0.01427837 -0.00016002 0.00001566 0.00000000 VJTU 1 Mu1.0046 In1.007 0.01477378 0.00007223 -0.00000790 0.00000000 VJTU 1 Mu1.0047 In1.007 0.01872314 0.00006879 -0.00000811 0.00000000 VJTU 1 Mu1.0048 In1.007 0.02015719 -0.00000278 -0.00000063 0.00000000 VJTU 1 Mu1.0049 In1.007 0.02232822 0.00022835 -0.00003383 -0.00000001 VJTU 1 Mu1.0050 In1.007 0.02410622 -0.00001909 0.00000393 0.00000000 VJTU 1 Mu1.0051 In1.007 0.02907039 0.00003149 -0.00000489 0.00000000 VJTU 1 Mu1.0052 In1.007 0.02956767 0.00007411 -0.00001433 0.00000000 VJTU 1 Mu1.0053 In1.007 0.03078095 0.00003305 -0.00000603 0.00000000 VJTU 1 Mu1.0054 In1.007 0.03139053 -0.00004718 0.00001080 0.00000000 VJTU 1 Mu1.0055 In1.007 0.03186122 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0.00012418 -0.00000001 VJTIP 2 Mu2.0021 In2.003 In1.015 0.27679685 0.00035452 -0.00047856 -0.00000017 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.14886087 0.00000592 -0.00000214 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.14097611 -0.00003637 -0.00003222 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.12778526 -0.00006325 -0.00005063 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.10446137 -0.00003571 -0.00003864 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.09592838 -0.00004831 -0.00003240 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.09150570 -0.00005386 -0.00003469 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.08638648 -0.00000978 -0.00001371 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.07957600 0.00001405 0.00000564 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 -0.05726141 0.00005368 0.00002812 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 -0.04419776 -0.00000828 0.00000964 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 -0.03518034 0.00007566 0.00002203 0.00000000 VJTIP 2 Mu2.0012 In2.003 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0.06026578 0.00004392 -0.00002013 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 0.07345662 -0.00001941 0.00000569 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 0.09678051 -0.00003881 0.00002463 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.10531351 -0.00000933 0.00000519 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.10973618 0.00001537 -0.00001338 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.11485540 0.00006150 -0.00005218 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.12166589 -0.00000503 -0.00000368 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.14398047 0.00022303 -0.00016639 -0.00000004 VJTIP 2 Mu2.0010 In2.004 In1.007 0.15704412 -0.00015336 0.00013544 -0.00000002 VJTIP 2 Mu2.0011 In2.004 In1.007 0.16606155 -0.00008462 0.00008054 -0.00000001 VJTIP 2 Mu2.0012 In2.004 In1.007 0.20017329 -0.00004661 0.00005501 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 0.02822768 0.00000622 -0.00000081 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 0.03611245 -0.00000936 0.00000077 0.00000000 VJTIP 2 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In1.014 -0.58541009 0.00002598 0.00002497 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.014 -0.54476236 0.00091246 0.00120998 0.00000110 VJTIP 2 Mu2.0015 In2.006 In1.014 -0.51539824 -0.00014901 -0.00018312 0.00000003 VJTIP 2 Mu2.0016 In2.006 In1.014 -0.51317828 0.00017310 0.00033610 0.00000006 VJTIP 2 Mu2.0017 In2.006 In1.014 -0.49722592 0.00078473 0.00109520 0.00000086 VJTIP 2 Mu2.0018 In2.006 In1.014 -0.48397287 -0.00086671 -0.00126501 0.00000110 VJTIP 2 Mu2.0019 In2.006 In1.014 -0.46575083 -0.00021749 -0.00035267 0.00000008 VJTIP 2 Mu2.0020 In2.006 In1.014 -0.46438189 0.00066527 0.00086631 0.00000058 VJTIP 2 Mu2.0021 In2.006 In1.014 -0.45952973 -0.00060858 -0.00100947 0.00000061 VJTIP 2 Mu2.0022 In2.006 In1.014 -0.43203930 0.00078854 0.00133304 0.00000105 VJTIP 2 Mu2.0023 In2.006 In1.014 -0.41514894 0.00041778 0.00049536 0.00000021 VJTIP 2 Mu2.0024 In2.006 In1.014 -0.41314675 0.00068894 0.00069715 0.00000048 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.86849897 0.00012831 0.00009752 0.00000001 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0.00045354 0.00063310 0.00000029 VJTIP 2 Mu2.0015 In2.006 In1.015 -0.52791486 -0.00041482 -0.00059930 0.00000025 VJTIP 2 Mu2.0016 In2.006 In1.015 -0.52569490 -0.00018055 -0.00024787 0.00000004 VJTIP 2 Mu2.0017 In2.006 In1.015 -0.50974254 0.00173082 0.00221305 0.00000383 VJTIP 2 Mu2.0018 In2.006 In1.015 -0.49648949 0.00047629 0.00062627 0.00000030 VJTIP 2 Mu2.0019 In2.006 In1.015 -0.47826744 0.00055855 0.00076577 0.00000043 VJTIP 2 Mu2.0020 In2.006 In1.015 -0.47689851 0.00015546 0.00019565 0.00000003 VJTIP 2 Mu2.0021 In2.006 In1.015 -0.47204635 0.00140894 0.00205174 0.00000289 VJTIP 2 Mu2.0022 In2.006 In1.015 -0.44455592 -0.00009338 -0.00023292 0.00000002 VJTIP 2 Mu2.0023 In2.006 In1.015 -0.42766555 0.00081688 0.00098403 0.00000080 VJTIP 2 Mu2.0024 In2.006 In1.015 -0.42566337 0.00034513 0.00033256 0.00000011 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.89770407 0.00002631 0.00003983 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.88981930 -0.00013891 -0.00015975 0.00000002 VJTIP 2 Mu2.0003 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0.00000001 VJTIP 2 Mu2.0016 In2.006 In1.016 -0.55490000 -0.00040707 -0.00052264 0.00000021 VJTIP 2 Mu2.0017 In2.006 In1.016 -0.53894764 -0.00028364 -0.00034231 0.00000010 VJTIP 2 Mu2.0018 In2.006 In1.016 -0.52569459 0.00039016 0.00048393 0.00000019 VJTIP 2 Mu2.0019 In2.006 In1.016 -0.50747254 0.00028179 0.00038704 0.00000011 VJTIP 2 Mu2.0020 In2.006 In1.016 -0.50610361 0.00115783 0.00146151 0.00000169 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.50125145 0.00042262 0.00073642 0.00000031 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.47376102 -0.00099258 -0.00138159 0.00000137 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.45687065 0.00141101 0.00173192 0.00000244 VJTIP 2 Mu2.0024 In2.006 In1.016 -0.45486847 0.00097334 0.00102090 0.00000099 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.91068824 0.00005668 0.00005935 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.90280348 -0.00002226 0.00002575 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.88961263 0.00012838 0.00017791 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.86628874 0.00004884 0.00006683 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.85775575 0.00003504 0.00004807 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.85333307 0.00004890 0.00008608 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.84821385 -0.00002160 0.00006109 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.84140337 -0.00004917 0.00002335 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.017 -0.81908878 -0.00009990 0.00000158 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.017 -0.80602513 0.00019450 0.00005714 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 -0.79700771 0.00012097 0.00009744 0.00000001 VJTIP 2 Mu2.0012 In2.006 In1.017 -0.76289596 0.00000424 0.00003928 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.017 -0.64011598 0.00005710 0.00005429 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.017 -0.59946824 0.00058385 0.00079397 0.00000046 VJTIP 2 Mu2.0015 In2.006 In1.017 -0.57010413 -0.00012852 -0.00016269 0.00000002 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.56788417 -0.00001104 -0.00000586 0.00000000 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.55193181 0.00025062 0.00039043 0.00000010 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.53867876 -0.00051486 -0.00067205 0.00000035 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.52045672 -0.00028194 -0.00028179 0.00000008 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.51908778 0.00104281 0.00148056 0.00000154 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.51423562 -0.00009357 -0.00023122 0.00000002 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.48674519 0.00010879 0.00023119 0.00000003 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.46985482 0.00090721 0.00115946 0.00000105 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.46785264 0.00087701 0.00140495 0.00000123 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.09239180 0.00002016 0.00002114 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.08450703 -0.00010359 -0.00006399 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.07131619 -0.00005208 -0.00003049 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.007 -0.04799230 0.00001358 0.00000479 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.007 -0.03945930 0.00000007 -0.00000151 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.007 -0.03503662 0.00003020 0.00000635 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.007 -0.02991741 -0.00003599 -0.00000894 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.007 -0.02310692 -0.00025022 -0.00004339 0.00000001 VJTIP 2 Mu2.0009 In2.007 In1.007 -0.00079233 0.00007339 0.00000049 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.007 0.01227131 0.00018123 -0.00001583 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.007 0.02128874 0.00002640 -0.00000432 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.007 0.05540048 -0.00005278 0.00002113 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.007 0.17818046 -0.00000430 0.00000916 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.007 0.21882820 -0.00011377 0.00012488 -0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.007 0.24819231 0.00019357 -0.00025139 -0.00000005 VJTIP 2 Mu2.0016 In2.007 In1.007 0.25041227 -0.00028374 0.00038325 -0.00000011 VJTIP 2 Mu2.0017 In2.007 In1.007 0.26636463 0.00048342 -0.00066116 -0.00000032 VJTIP 2 Mu2.0018 In2.007 In1.007 0.27961768 -0.00004343 0.00006712 0.00000000 VJTIP 2 Mu2.0019 In2.007 In1.007 0.29783973 0.00062174 -0.00086027 -0.00000053 VJTIP 2 Mu2.0020 In2.007 In1.007 0.29920866 0.00086095 -0.00119190 -0.00000103 VJTIP 2 Mu2.0001 In2.007 In1.008 -0.11654512 0.00000620 0.00000674 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.008 -0.10866036 0.00012810 0.00008782 0.00000001 VJTIP 2 Mu2.0003 In2.007 In1.008 -0.09546951 0.00019328 0.00011414 0.00000002 VJTIP 2 Mu2.0004 In2.007 In1.008 -0.07214563 -0.00002121 -0.00001175 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.008 -0.06361263 0.00013546 0.00006061 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.008 -0.05918995 0.00003960 0.00001189 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.008 -0.05407073 0.00005714 0.00002475 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.04726025 0.00010393 0.00002231 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.008 -0.02494566 -0.00007378 -0.00000963 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 -0.01188201 0.00000056 -0.00000015 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 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Mu2.0003 In2.007 In1.009 -0.64848386 0.00003935 0.00002028 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.62515997 -0.00001225 0.00003440 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.61662698 0.00001090 0.00001161 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.61220430 -0.00003002 -0.00004878 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.009 -0.60708508 0.00001561 0.00000363 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 -0.60027460 0.00022407 0.00024856 0.00000006 VJTIP 2 Mu2.0009 In2.007 In1.009 -0.57796001 -0.00008964 -0.00010868 0.00000001 VJTIP 2 Mu2.0010 In2.007 In1.009 -0.56489636 -0.00010098 -0.00020253 0.00000002 VJTIP 2 Mu2.0011 In2.007 In1.009 -0.55587894 0.00000179 -0.00001649 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.009 -0.52176719 0.00003971 0.00005463 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.009 -0.39898721 0.00002868 0.00000815 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.009 -0.35833948 0.00017096 0.00012693 0.00000002 VJTIP 2 Mu2.0015 In2.007 In1.009 -0.32897536 -0.00008948 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0.20744139 -0.00003475 0.00006006 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.008 0.22069445 -0.00081697 0.00100622 -0.00000082 VJTIP 2 Mu2.0019 In2.008 In1.008 0.23891649 0.00014983 -0.00023022 -0.00000003 VJTIP 2 Mu2.0020 In2.008 In1.008 0.24028543 -0.00056572 0.00079742 -0.00000045 VJTIP 2 Mu2.0021 In2.008 In1.008 0.24513759 0.00001565 -0.00004376 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.008 0.27262802 -0.00015299 0.00024430 -0.00000004 VJTIP 2 Mu2.0023 In2.008 In1.008 0.28951838 -0.00019570 0.00032936 -0.00000006 VJTIP 2 Mu2.0024 In2.008 In1.008 0.29152057 -0.00005474 0.00008613 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.70432938 -0.00001515 -0.00001366 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.69644462 -0.00000749 -0.00000346 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.68325377 0.00000964 0.00001004 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.65992988 -0.00005753 -0.00007492 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.65139689 -0.00000292 -0.00001946 0.00000000 VJTIP 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0.00013075 0.00000001 VJTIP 2 Mu2.0019 In2.008 In1.009 -0.31409786 -0.00026165 -0.00028352 0.00000007 VJTIP 2 Mu2.0020 In2.008 In1.009 -0.31272892 -0.00061751 -0.00082678 0.00000051 VJTIP 2 Mu2.0021 In2.008 In1.009 -0.30787676 -0.00019189 -0.00020786 0.00000004 VJTIP 2 Mu2.0022 In2.008 In1.009 -0.28038633 0.00020374 0.00032471 0.00000007 VJTIP 2 Mu2.0023 In2.008 In1.009 -0.26349596 0.00041540 0.00050712 0.00000021 VJTIP 2 Mu2.0024 In2.008 In1.009 -0.26149378 0.00024091 0.00027298 0.00000007 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.78772574 -0.00001711 -0.00001859 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.77984098 0.00001625 0.00001661 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.76665013 0.00004732 0.00001991 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.74332625 0.00002261 0.00002417 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.73479325 0.00002609 0.00000626 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.73037057 0.00002648 0.00002359 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 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In2.008 In1.011 -0.39829587 0.00001768 -0.00017352 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.011 -0.37080544 0.00012792 0.00019931 0.00000003 VJTIP 2 Mu2.0023 In2.008 In1.011 -0.35391507 0.00040151 0.00046999 0.00000019 VJTIP 2 Mu2.0024 In2.008 In1.011 -0.35191289 0.00007424 0.00012130 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.86785865 0.00000434 -0.00000533 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.85997388 -0.00002544 -0.00003835 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.84678304 0.00000778 0.00000187 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.82345915 0.00006421 0.00008127 0.00000001 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.81492615 0.00002133 0.00002064 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.81050348 0.00005667 0.00006583 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.80538426 -0.00003250 -0.00002475 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 -0.79857378 0.00000618 -0.00001310 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 -0.77625919 -0.00011916 -0.00012328 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.012 -0.76319554 -0.00000230 0.00003763 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.012 -0.75417811 -0.00002954 -0.00002108 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 -0.72006637 0.00001224 0.00000726 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 -0.59728639 -0.00009293 -0.00008455 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.55663865 -0.00023190 -0.00031089 0.00000007 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.52727454 0.00011837 0.00017878 0.00000002 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.52505458 -0.00016210 -0.00029157 0.00000005 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.50910222 0.00019226 0.00029887 0.00000006 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.49584917 -0.00015306 -0.00021623 0.00000003 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.47762713 -0.00018304 -0.00025313 0.00000005 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.47625819 0.00059274 0.00087356 0.00000052 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.47140603 0.00046238 0.00070830 0.00000033 VJTIP 2 Mu2.0022 In2.008 In1.012 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Mu2.0011 In2.008 In1.013 -0.76423233 0.00009447 0.00014689 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 -0.73012059 0.00002943 0.00002360 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.013 -0.60734060 -0.00003685 -0.00001656 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.013 -0.56669287 -0.00013886 -0.00020045 0.00000003 VJTIP 2 Mu2.0015 In2.008 In1.013 -0.53732875 0.00017501 0.00026464 0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.013 -0.53510879 0.00017666 0.00032333 0.00000006 VJTIP 2 Mu2.0017 In2.008 In1.013 -0.51915644 0.00008615 0.00009882 0.00000001 VJTIP 2 Mu2.0018 In2.008 In1.013 -0.50590338 -0.00053630 -0.00082349 0.00000044 VJTIP 2 Mu2.0019 In2.008 In1.013 -0.48768134 -0.00069629 -0.00107492 0.00000075 VJTIP 2 Mu2.0020 In2.008 In1.013 -0.48631240 0.00040905 0.00052537 0.00000021 VJTIP 2 Mu2.0021 In2.008 In1.013 -0.48146024 -0.00023627 -0.00024584 0.00000006 VJTIP 2 Mu2.0022 In2.008 In1.013 -0.45396982 0.00027237 0.00040566 0.00000011 VJTIP 2 Mu2.0023 In2.008 In1.013 -0.43707945 0.00022501 0.00040504 0.00000009 VJTIP 2 Mu2.0024 In2.008 In1.013 -0.43507726 0.00013244 0.00013656 0.00000002 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.90828684 -0.00000466 -0.00000577 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.90040207 0.00008419 -0.00002541 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.88721123 0.00004007 -0.00004053 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.86388734 0.00001259 0.00006777 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.85535434 -0.00000880 -0.00007499 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.85093167 -0.00000799 -0.00004177 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.84581245 -0.00002918 -0.00005626 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.83900197 0.00004960 0.00010268 0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.014 -0.81668738 -0.00008159 -0.00016329 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 -0.80362373 -0.00013896 -0.00025342 0.00000004 VJTIP 2 Mu2.0011 In2.008 In1.014 -0.79460630 -0.00006602 -0.00010293 0.00000001 VJTIP 2 Mu2.0012 In2.008 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0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.92080345 0.00007852 0.00005547 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.91291869 -0.00003263 -0.00001199 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.89972784 0.00004328 0.00004195 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.87640396 0.00000697 -0.00001427 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.86787096 0.00008757 0.00010907 0.00000001 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.86344828 0.00003712 0.00004206 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.85832906 -0.00007519 -0.00008687 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.85151858 0.00018905 0.00011185 0.00000002 VJTIP 2 Mu2.0009 In2.008 In1.015 -0.82920399 -0.00017941 -0.00014180 0.00000003 VJTIP 2 Mu2.0010 In2.008 In1.015 -0.81614034 -0.00022458 -0.00016112 0.00000004 VJTIP 2 Mu2.0011 In2.008 In1.015 -0.80712292 -0.00006415 -0.00004438 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 -0.77301118 0.00005050 0.00003462 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 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0.00000017 VJTIP 2 Mu2.0016 In2.009 In1.016 -0.62705773 0.00105492 0.00147527 0.00000156 VJTIP 2 Mu2.0017 In2.009 In1.016 -0.61110537 0.00020101 0.00025363 0.00000005 VJTIP 2 Mu2.0018 In2.009 In1.016 -0.59785232 -0.00073879 -0.00094181 0.00000070 VJTIP 2 Mu2.0019 In2.009 In1.016 -0.57963028 -0.00076661 -0.00103197 0.00000079 VJTIP 2 Mu2.0020 In2.009 In1.016 -0.57826134 0.00086094 0.00113767 0.00000098 VJTIP 2 Mu2.0021 In2.009 In1.016 -0.57340918 -0.00086208 -0.00114094 0.00000098 VJTIP 2 Mu2.0022 In2.009 In1.016 -0.54591875 0.00086892 0.00120751 0.00000105 VJTIP 2 Mu2.0023 In2.009 In1.016 -0.52902838 -0.00001926 -0.00001234 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.016 -0.52702620 0.00017362 0.00025530 0.00000004 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.98284598 0.00005144 0.00005760 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.97496121 -0.00023772 -0.00026794 0.00000006 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.96177036 0.00020563 0.00022902 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.017 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0.00000957 0.00000000 VJTIM 1 Mu1.0005 In1.009 In1.007 0.19120798 -0.00003155 0.00005401 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.007 0.19775191 0.00007736 -0.00012067 -0.00000001 VJTIM 1 Mu1.0007 In1.009 In1.007 0.21454619 0.00001433 -0.00001687 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.007 0.28622272 0.00000804 -0.00001193 0.00000000 VJTIM 1 Mu1.0001 In1.009 In1.008 -0.10811758 0.00001931 -0.00000800 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.008 -0.05405992 0.00001752 -0.00000059 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.008 0.09278912 -0.00019562 0.00009744 -0.00000002 VJTIM 1 Mu1.0004 In1.009 In1.008 0.15690458 -0.00011092 0.00006378 -0.00000001 VJTIM 1 Mu1.0005 In1.009 In1.008 0.16705465 -0.00001746 -0.00023276 0.00000000 VJTIM 1 Mu1.0006 In1.009 In1.008 0.17359859 0.00021461 0.00023066 0.00000005 VJTIM 1 Mu1.0007 In1.009 In1.008 0.19039287 0.00000620 0.00001320 0.00000000 VJTIM 1 Mu1.0008 In1.009 In1.008 0.26206940 0.00001652 -0.00002184 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 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0.00008773 0.00014878 0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.27717351 0.00022960 0.00032093 0.00000007 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.27616875 0.00006826 0.00009818 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.009 -0.26848503 -0.00041131 -0.00057268 0.00000024 VJTIM 1 Mu1.0016 In1.013 In1.009 -0.24963969 0.00003967 0.00004804 0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.009 -0.24504719 -0.00010500 -0.00013442 0.00000001 VJTIM 1 Mu1.0018 In1.013 In1.009 -0.20622075 0.00092708 0.00093119 0.00000086 VJTIM 1 Mu1.0019 In1.013 In1.009 -0.19700725 -0.00095305 -0.00092665 0.00000088 VJTIM 1 Mu1.0020 In1.013 In1.009 0.03790374 -0.00039648 0.00008952 -0.00000004 VJTIM 1 Mu1.0021 In1.013 In1.009 0.04111393 -0.00030399 0.00007578 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.91811177 0.00004142 0.00006554 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.86405411 0.00006044 0.00008918 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.71720508 -0.00013853 -0.00011101 0.00000002 VJTIM 1 Mu1.0004 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0.00000000 VJTIM 1 Mu1.0017 In1.013 In1.010 -0.32844355 -0.00023064 -0.00028271 0.00000007 VJTIM 1 Mu1.0018 In1.013 In1.010 -0.28961711 -0.00006629 -0.00006086 0.00000000 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.28040362 -0.00073164 -0.00085691 0.00000063 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.04549262 0.00010268 0.00002296 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.010 -0.04228244 -0.00090774 -0.00021736 0.00000020 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.92513452 -0.00008938 -0.00005213 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.87107686 -0.00011493 -0.00013195 0.00000002 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.72422782 -0.00021713 -0.00019360 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.66011236 -0.00036336 -0.00037143 0.00000013 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.64996229 -0.00001682 -0.00019396 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.64341835 -0.00160490 -0.00161288 0.00000259 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.62662407 -0.00006735 -0.00007622 0.00000001 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.55494754 -0.00002110 -0.00002720 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.51164871 -0.00028937 -0.00034003 0.00000010 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.41552445 -0.00008494 -0.00009074 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.41470561 0.00000598 -0.00001928 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.40807758 -0.00003330 -0.00005795 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.36759261 0.00001431 0.00009194 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.36658786 0.00013578 0.00018450 0.00000003 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.35890414 -0.00026892 -0.00023693 0.00000006 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.34005880 -0.00012244 -0.00019717 0.00000002 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.33546630 0.00024769 0.00032849 0.00000008 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.29663986 0.00071083 0.00082182 0.00000058 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.28742636 0.00098171 0.00113718 0.00000112 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.05251536 0.00005862 0.00001539 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.04930518 0.00228547 0.00062944 0.00000144 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.99824468 -0.00002903 -0.00000575 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.94418702 -0.00002662 -0.00002039 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.79733798 0.00035605 0.00027590 0.00000010 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.73322253 0.00030469 0.00037318 0.00000011 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.72307245 0.00020348 0.00008602 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.71652851 -0.00059141 -0.00055869 0.00000033 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.69973423 -0.00003574 -0.00003473 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.62805770 -0.00004903 -0.00006310 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.58475887 -0.00008165 -0.00008695 0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.48863461 -0.00004368 -0.00005536 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.48781577 0.00016341 0.00013530 0.00000002 VJTIM 1 Mu1.0012 In1.013 In1.012 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1 Mu1.0004 In1.014 In1.007 -0.02289956 0.00032594 0.00004115 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.007 -0.01274948 -0.00052107 -0.00004154 0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.007 -0.00620554 -0.00027199 -0.00000996 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.007 0.01058874 -0.00001267 0.00000110 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.08226527 -0.00006600 0.00002985 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.007 0.12556409 -0.00000503 -0.00000808 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.007 0.22168836 0.00001637 -0.00001878 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.007 0.22250720 0.00007096 -0.00006782 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.22913523 -0.00012993 0.00013483 -0.00000002 VJTIM 1 Mu1.0013 In1.014 In1.007 0.26962019 0.00017303 -0.00016858 -0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.007 0.27062495 -0.00027702 0.00028320 -0.00000008 VJTIM 1 Mu1.0015 In1.014 In1.007 0.27830867 0.00012738 -0.00011888 -0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.007 0.29715401 -0.00026489 0.00027681 -0.00000007 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.31207504 0.00001276 -0.00000627 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.25801738 -0.00004929 -0.00000832 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 -0.11116834 0.00006120 0.00002340 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 -0.04705288 0.00021418 0.00003624 0.00000001 VJTIM 1 Mu1.0005 In1.014 In1.008 -0.03690281 -0.00036064 0.00005196 -0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.008 -0.03035887 -0.00022993 0.00001804 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.008 -0.01356459 -0.00002576 -0.00000183 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.05811194 0.00000516 -0.00000511 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.10141077 0.00006192 -0.00001754 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.19753503 0.00002844 -0.00003956 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.19835387 0.00002327 -0.00001601 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.20498191 0.00003446 -0.00006634 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.008 0.24546687 0.00004524 -0.00002074 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.008 0.24647163 -0.00011963 0.00011502 -0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.008 0.25415534 -0.00023483 0.00022444 -0.00000005 VJTIM 1 Mu1.0016 In1.014 In1.008 0.27300068 -0.00012238 0.00009855 -0.00000001 VJTIM 1 Mu1.0017 In1.014 In1.008 0.27759318 0.00006443 -0.00002649 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.86508939 -0.00010187 -0.00006819 0.00000001 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.81103172 0.00010124 0.00010913 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.66418269 -0.00233598 -0.00229150 0.00000535 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.60006723 -0.00085598 -0.00088196 0.00000075 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.58991716 0.00137410 0.00141804 0.00000195 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.58337322 0.00054591 0.00066736 0.00000036 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.56657894 0.00000934 -0.00000065 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.49490241 0.00009280 0.00007735 0.00000001 VJTIM 1 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In1.010 -0.39094384 -0.00014454 -0.00018194 0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.38993909 0.00018597 0.00022442 0.00000004 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.38225537 -0.00035391 -0.00042352 0.00000015 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.36341003 -0.00003772 -0.00003575 0.00000000 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.35881753 0.00001481 0.00002540 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.31999109 -0.00007672 -0.00008367 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.31077759 0.00020680 0.00025459 0.00000005 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.07586660 0.00000565 -0.00000554 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.07265641 -0.00066732 -0.00028245 0.00000019 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.95550849 -0.00003717 -0.00001222 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.90145083 0.00011384 0.00001507 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.75460179 -0.00110237 -0.00095427 0.00000105 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.69048634 -0.00028006 -0.00023765 0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.68033626 0.00096497 0.00044201 0.00000043 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.67379233 0.00064195 0.00032253 0.00000021 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.65699805 0.00007584 0.00008518 0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.58532152 0.00000229 0.00002487 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.54202269 -0.00027740 -0.00029015 0.00000008 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.44589842 -0.00022879 -0.00024332 0.00000006 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.44507958 0.00007787 0.00000871 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.43845155 -0.00016974 -0.00025673 0.00000004 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.39796659 -0.00010282 0.00001042 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.39696183 0.00040859 0.00046059 0.00000019 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.38927811 0.00032009 0.00038128 0.00000012 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.37043278 0.00021880 0.00024273 0.00000005 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.36584027 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0.00046260 0.00000028 VJTIM 1 Mu1.0001 In1.014 In1.013 -1.03867287 -0.00003265 -0.00005209 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.98461521 -0.00005411 0.00004555 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.83776617 0.00058507 0.00043433 0.00000025 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.77365071 -0.00076770 -0.00074703 0.00000057 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.76350064 0.00005102 0.00043102 0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.75695670 -0.00038483 -0.00010898 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.74016242 -0.00003122 -0.00005123 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.66848589 0.00008881 0.00007493 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.62518706 0.00013453 0.00014129 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.52906280 0.00025021 0.00026213 0.00000007 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.52824396 -0.00014958 -0.00006302 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.52161593 0.00046732 0.00055550 0.00000026 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.48113096 0.00001260 -0.00008642 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.48012621 -0.00030015 -0.00033367 0.00000010 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.47244249 -0.00022637 -0.00025474 0.00000006 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.45359715 0.00032949 0.00036247 0.00000012 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.44900465 0.00004867 0.00007442 0.00000000 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.41017821 0.00018600 0.00019981 0.00000004 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.40096471 0.00018811 0.00030116 0.00000006 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.16605372 -0.00069392 -0.00055383 0.00000038 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.16284353 -0.00129178 -0.00105572 0.00000136 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.30043833 -0.00000824 -0.00000824 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.24638066 0.00000430 0.00000300 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.09953163 -0.00016276 -0.00008897 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.03541617 -0.00031205 -0.00006129 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.02526610 0.00011154 0.00001931 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 -0.01872216 0.00004808 0.00000735 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 -0.00192788 -0.00001956 -0.00000017 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.06974865 0.00000581 -0.00000243 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.11304748 -0.00002726 0.00001932 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.20917174 -0.00001011 0.00000997 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.20999058 0.00000263 -0.00000329 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.21661862 0.00006987 -0.00006794 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.007 0.25710358 -0.00005988 0.00007662 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.007 0.25810834 0.00015458 -0.00013904 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.007 0.26579206 -0.00000321 0.00000536 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.28463739 0.00002410 -0.00002368 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.007 0.28922989 0.00018584 -0.00018481 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.32459165 -0.00000638 -0.00001361 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.27053399 0.00001308 -0.00001713 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.12368495 0.00005799 0.00005796 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.05956950 -0.00014271 -0.00002563 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.04941942 0.00008050 -0.00004130 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.04287548 0.00031522 -0.00001049 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.02608120 0.00003977 0.00000357 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.04559533 0.00006493 -0.00001643 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.08889415 0.00004488 -0.00002323 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.18501842 -0.00007577 0.00006523 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.18583726 -0.00005329 0.00005923 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.19246529 0.00017231 -0.00016383 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.008 0.23295025 0.00025716 -0.00024065 -0.00000006 VJTIM 1 Mu1.0014 In1.015 In1.008 0.23395501 0.00015871 -0.00015060 -0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.008 0.24163873 -0.00050132 0.00048064 -0.00000024 VJTIM 1 Mu1.0016 In1.015 In1.008 0.26048407 0.00013468 -0.00012288 -0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.008 0.26507657 -0.00007774 0.00005541 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.87760600 0.00003788 0.00003995 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.82354834 -0.00001550 -0.00001260 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.67669930 0.00117618 0.00113998 0.00000134 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.61258385 0.00079693 0.00080366 0.00000064 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.60243377 -0.00031797 -0.00035994 0.00000011 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.59588983 -0.00001152 -0.00001162 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.57909555 0.00003704 0.00003824 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.50741902 -0.00001842 -0.00002900 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.46412019 0.00005842 0.00006889 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.36799593 0.00006875 0.00005387 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.36717709 -0.00000418 0.00001267 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.36054906 -0.00002202 -0.00006501 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.32006409 0.00008429 0.00012394 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.31905934 -0.00018652 -0.00021157 0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.31137562 0.00008531 0.00005630 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.29253028 -0.00009716 -0.00009432 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28793778 -0.00035028 -0.00036204 0.00000013 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.24911134 -0.00052810 -0.00058761 0.00000031 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.23989784 -0.00059544 -0.00066255 0.00000039 VJTIM 1 Mu1.0020 In1.015 In1.009 -0.00498685 -0.00027890 -0.00000761 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 -0.00177666 -0.00029576 -0.00000279 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.96100236 0.00002268 0.00002237 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.90694470 0.00007347 0.00005461 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.76009566 0.00071706 0.00069314 0.00000050 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.69598021 -0.00030839 -0.00026830 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.68583013 0.00025810 0.00021746 0.00000006 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.67928619 0.00081415 0.00072278 0.00000059 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.66249192 0.00004392 0.00003922 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.59081539 0.00003552 0.00003511 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.54751656 0.00004827 0.00004629 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.45139229 0.00008169 0.00007904 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.45057345 0.00003525 0.00002810 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.44394542 -0.00012414 -0.00013320 0.00000002 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.40346046 0.00039103 0.00043416 0.00000017 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.40245570 -0.00004711 -0.00003381 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.39477198 -0.00028858 -0.00029520 0.00000009 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.37592664 0.00012966 0.00014696 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.37133414 -0.00007723 -0.00009691 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.33250770 0.00017490 0.00020068 0.00000004 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.32329420 -0.00029880 -0.00034774 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.08838321 -0.00078205 -0.00038018 0.00000030 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.08517302 -0.00013123 -0.00006598 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.96802511 0.00000164 0.00000594 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.91396744 -0.00007033 -0.00002751 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.76711841 0.00067410 0.00051285 0.00000035 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.70300295 0.00030983 0.00025002 0.00000008 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.69285288 -0.00025921 -0.00006939 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.68630894 -0.00091037 -0.00062728 0.00000057 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.66951466 -0.00005983 -0.00004734 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.59783813 -0.00009255 -0.00010504 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.55453930 -0.00010788 -0.00012317 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.45841504 0.00014903 0.00016895 0.00000003 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.45759620 -0.00015030 -0.00010139 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.45096816 0.00022399 0.00019046 0.00000004 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.41048320 -0.00065382 -0.00064824 0.00000042 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.40947844 -0.00022214 -0.00025891 0.00000006 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.40179473 0.00093356 0.00096333 0.00000090 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.38294939 -0.00024024 -0.00024335 0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.37835689 0.00010793 0.00012851 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.33953045 -0.00026533 -0.00030085 0.00000008 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.33031695 0.00039444 0.00045536 0.00000018 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.09540595 0.00081695 0.00047389 0.00000039 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.09219577 0.00040724 0.00023460 0.00000010 VJTIM 1 Mu1.0001 In1.015 In1.012 -1.04113527 0.00001099 0.00001498 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.98707761 0.00004139 0.00002794 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.84022857 0.00097087 0.00077920 0.00000076 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.77611311 -0.00065205 -0.00055850 0.00000036 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.76596304 0.00023468 0.00020749 0.00000005 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.75941910 0.00038137 0.00030386 0.00000012 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.74262482 -0.00000865 -0.00000896 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.67094829 -0.00000221 -0.00000647 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.62764946 -0.00006691 -0.00008195 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.53152520 0.00013550 0.00013667 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.53070636 -0.00013969 -0.00011165 0.00000002 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.52407833 0.00007918 0.00008129 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.48359336 0.00004297 0.00006110 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.48258861 0.00001312 0.00000976 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.47490489 0.00019797 0.00020769 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.45605955 0.00001798 0.00004157 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.45146705 0.00029025 0.00028720 0.00000008 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.41264061 0.00044186 0.00053106 0.00000023 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.40342711 0.00028084 0.00036341 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.16851612 -0.00027917 -0.00018991 0.00000005 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.16530593 0.00052087 0.00042580 0.00000022 VJTIM 1 Mu1.0001 In1.015 In1.013 -1.05118948 -0.00003702 -0.00001312 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.99713182 -0.00000880 -0.00004385 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.85028278 -0.00017122 -0.00010078 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.78616733 0.00042548 0.00038151 0.00000016 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.77601725 -0.00006364 -0.00020841 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.76947332 0.00003695 -0.00011120 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.75267904 0.00003714 0.00002720 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.68100251 0.00014109 0.00014172 0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.63770368 0.00003660 0.00002208 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.54157941 0.00004567 0.00003761 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.54076057 -0.00032080 -0.00035203 0.00000011 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.53413254 0.00033146 0.00029721 0.00000010 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.49364758 0.00057599 0.00061520 0.00000035 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.49264282 0.00009110 0.00006283 0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.48495910 -0.00071552 -0.00066580 0.00000048 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.46611377 0.00009449 0.00007100 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.46152126 0.00009667 0.00008491 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.42269482 -0.00031027 -0.00038250 0.00000012 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.41348133 0.00001514 0.00005151 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.17857033 -0.00061563 -0.00058231 0.00000036 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.17536015 0.00016328 0.00008887 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.014 -1.08156346 -0.00003115 -0.00001538 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -1.02750580 0.00003678 -0.00000437 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.88065676 0.00072388 0.00045873 0.00000033 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.81654130 -0.00033963 -0.00028263 0.00000010 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.80639123 0.00018923 0.00014788 0.00000003 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.79984729 0.00043410 0.00032884 0.00000014 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.78305301 0.00004724 0.00003696 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.71137648 0.00011963 0.00012109 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.66807765 0.00002671 0.00001899 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.57195339 0.00038719 0.00036966 0.00000014 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.57113455 -0.00061725 -0.00058141 0.00000036 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.56450652 0.00060838 0.00057563 0.00000035 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.52402155 0.00057649 0.00063963 0.00000037 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.52301680 -0.00037222 -0.00042725 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.51533308 -0.00028123 -0.00019635 0.00000006 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.49648774 0.00013940 0.00013340 0.00000002 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.49189524 0.00005677 0.00007678 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.45306880 0.00021847 0.00025761 0.00000006 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.44385530 -0.00012257 -0.00015641 0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.20894431 -0.00069693 -0.00065194 0.00000045 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.20573412 0.00018602 0.00014646 0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.32964343 0.00002099 0.00002151 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.27558576 0.00000988 0.00001049 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.12873673 -0.00013681 -0.00010135 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.06462127 -0.00032018 -0.00011697 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.05447120 -0.00013029 -0.00004694 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.007 -0.04792726 0.00025188 0.00008602 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.007 -0.03113298 -0.00001713 -0.00000152 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.04054355 -0.00003420 0.00000576 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.08384238 -0.00007237 0.00003150 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.17996664 -0.00002223 0.00001177 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.18078548 -0.00001108 0.00001295 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.18741352 0.00007491 -0.00006918 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.007 0.22789848 -0.00000087 0.00000054 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.22890324 0.00014927 -0.00013950 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.23658696 0.00002343 -0.00003372 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.25543229 -0.00022032 0.00021744 -0.00000005 VJTIM 1 Mu1.0017 In1.016 In1.007 0.26002479 0.00025167 -0.00023068 -0.00000006 VJTIM 1 Mu1.0018 In1.016 In1.007 0.29885123 0.00050390 -0.00055741 -0.00000028 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.35379675 0.00005675 0.00003054 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.29973909 0.00003221 -0.00000112 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.15289005 -0.00022407 -0.00016481 0.00000004 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.08877460 -0.00011090 -0.00001628 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.07862452 -0.00019174 0.00000008 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.07208058 0.00046559 -0.00011418 -0.00000005 VJTIM 1 Mu1.0007 In1.016 In1.008 -0.05528630 0.00002932 -0.00000245 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.01639023 -0.00007179 0.00000790 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.008 0.05968905 -0.00007360 0.00002659 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.008 0.15581332 -0.00004679 0.00004406 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.15663216 0.00003221 -0.00004740 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.16326019 -0.00005979 0.00009225 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.008 0.20374515 -0.00025114 0.00023934 -0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.008 0.20474991 0.00011401 -0.00009967 -0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.008 0.21243363 0.00023162 -0.00023727 -0.00000005 VJTIM 1 Mu1.0016 In1.016 In1.008 0.23127897 -0.00018565 0.00018595 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.008 0.23587147 -0.00012343 0.00008297 -0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.008 0.27469791 0.00027369 -0.00026235 -0.00000007 VJTIM 1 Mu1.0019 In1.016 In1.008 0.28391141 -0.00018228 0.00022667 -0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.90681110 -0.00005765 -0.00004357 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.85275344 -0.00002351 -0.00001488 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.70590440 0.00082052 0.00078828 0.00000065 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.64178895 0.00088761 0.00089302 0.00000079 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.63163887 0.00040210 0.00038443 0.00000015 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.62509493 -0.00064949 -0.00064307 0.00000042 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.60830065 0.00001861 0.00001528 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.53662412 0.00003639 0.00002423 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.49332529 0.00012213 0.00014019 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.39720103 0.00001578 0.00000058 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.39638219 -0.00000450 -0.00001007 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.38975416 -0.00007254 -0.00011035 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.34926920 0.00014422 0.00017630 0.00000003 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.34826444 -0.00011256 -0.00015907 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.34058072 0.00003333 -0.00003187 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.32173538 0.00027182 0.00034917 0.00000009 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.31714288 -0.00052629 -0.00054778 0.00000029 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.27831644 -0.00097253 -0.00110201 0.00000107 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.26910294 -0.00066648 -0.00075137 0.00000050 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.03419195 0.00010029 0.00001711 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.03098176 -0.00074497 -0.00012557 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.99020746 0.00010165 0.00007814 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.93614980 0.00009795 0.00007855 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.78930076 -0.00022340 -0.00020731 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.72518531 -0.00008394 -0.00002816 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.71503523 -0.00023331 -0.00018832 0.00000004 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.70849130 0.00132584 0.00119757 0.00000159 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.69169702 0.00007542 0.00008103 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.62002049 -0.00004355 -0.00003136 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.57672166 0.00000113 -0.00000050 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.48059739 0.00004655 0.00002108 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.47977856 -0.00003367 -0.00004513 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.47315052 -0.00012432 -0.00012973 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.43266556 -0.00028559 -0.00027756 0.00000008 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.43166080 -0.00003279 -0.00002975 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.42397708 0.00041918 0.00040833 0.00000017 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.40513175 -0.00001604 -0.00002175 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.010 -0.40053924 -0.00024426 -0.00026901 0.00000007 VJTIM 1 Mu1.0018 In1.016 In1.010 -0.36171280 -0.00002189 -0.00003227 0.00000000 VJTIM 1 Mu1.0019 In1.016 In1.010 -0.35249931 -0.00051939 -0.00062928 0.00000033 VJTIM 1 Mu1.0020 In1.016 In1.010 -0.11758831 0.00062112 0.00041052 0.00000025 VJTIM 1 Mu1.0021 In1.016 In1.010 -0.11437813 0.00009058 0.00011775 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.99723021 -0.00018356 -0.00009749 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.94317254 -0.00009898 -0.00005406 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.79632351 0.00234961 0.00212014 0.00000498 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.73220805 0.00051930 0.00041572 0.00000022 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.72205798 0.00104684 0.00079300 0.00000083 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.71551404 -0.00173301 -0.00112542 0.00000195 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.69871976 -0.00008951 -0.00007276 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.62704323 0.00020387 0.00017762 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.58374440 0.00023733 0.00022883 0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.48762014 0.00011469 0.00014193 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.48680130 -0.00012997 -0.00014420 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.48017326 0.00024944 0.00026103 0.00000007 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.43968830 0.00082979 0.00093474 0.00000078 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.43868354 -0.00022752 -0.00025679 0.00000006 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.43099983 -0.00096056 -0.00106988 0.00000103 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.41215449 0.00047031 0.00056248 0.00000026 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.40756199 0.00030442 0.00033223 0.00000010 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.36873555 -0.00081961 -0.00095239 0.00000078 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.35952205 0.00021090 0.00027610 0.00000006 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.12461105 -0.00106266 -0.00076341 0.00000081 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.12140087 -0.00164127 -0.00111798 0.00000183 VJTIM 1 Mu1.0001 In1.016 In1.012 -1.07034037 0.00001266 0.00001264 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.012 -1.01628271 0.00005441 0.00003685 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.86943367 0.00054216 0.00041714 0.00000023 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.80531821 -0.00024928 -0.00023801 0.00000006 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.79516814 0.00027317 0.00021090 0.00000006 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.78862420 0.00052460 0.00043651 0.00000023 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.77182992 -0.00001481 -0.00000704 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.70015339 -0.00002292 -0.00002741 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.65685456 0.00004936 0.00002976 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.56073030 0.00004601 0.00003916 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.55991146 -0.00017373 -0.00013741 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.55328343 0.00000409 0.00000888 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.51279846 -0.00005077 -0.00001690 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.51179371 -0.00000053 -0.00000053 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.50410999 0.00011867 0.00009474 0.00000001 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.48526465 -0.00015400 -0.00015816 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.012 -0.48067215 0.00037189 0.00035661 0.00000013 VJTIM 1 Mu1.0018 In1.016 In1.012 -0.44184571 0.00019601 0.00023874 0.00000005 VJTIM 1 Mu1.0019 In1.016 In1.012 -0.43263221 -0.00017837 -0.00019176 0.00000003 VJTIM 1 Mu1.0020 In1.016 In1.012 -0.19772122 0.00049413 0.00044428 0.00000022 VJTIM 1 Mu1.0021 In1.016 In1.012 -0.19451103 -0.00027129 -0.00017980 0.00000005 VJTIM 1 Mu1.0001 In1.016 In1.013 -1.08039458 0.00011298 0.00002762 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.013 -1.02633692 0.00009276 0.00002541 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.87948789 -0.00091620 -0.00069912 0.00000064 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.81537243 -0.00009085 -0.00010398 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.80522236 -0.00020183 -0.00002923 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.79867842 0.00076313 0.00032303 0.00000025 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.78188414 0.00002192 0.00002004 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.71020761 -0.00018535 -0.00012535 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.66690878 -0.00016565 -0.00015677 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.57078451 -0.00015458 -0.00014902 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.56996568 0.00051436 0.00049818 0.00000026 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.56333764 -0.00098246 -0.00104267 0.00000102 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.52285268 -0.00062764 -0.00067559 0.00000042 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.52184792 0.00007736 0.00006399 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.51416420 0.00088175 0.00102373 0.00000090 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.49531887 -0.00014088 -0.00018122 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.49072636 0.00014145 0.00011786 0.00000002 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.45189992 0.00016372 0.00017051 0.00000003 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.44268643 -0.00059913 -0.00068700 0.00000041 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.20777543 0.00065894 0.00069299 0.00000046 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.20456525 0.00171878 0.00164013 0.00000282 VJTIM 1 Mu1.0001 In1.016 In1.014 -1.11076856 0.00011131 0.00007995 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.014 -1.05671090 0.00017898 0.00008346 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.90986186 0.00429848 0.00344709 0.00001482 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.84574640 -0.00100160 -0.00080734 0.00000081 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.83559633 0.00091915 0.00070816 0.00000065 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.82905239 0.00153700 0.00118474 0.00000182 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.81225811 0.00002566 0.00003343 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.74058158 -0.00009746 -0.00004855 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.69728275 -0.00016231 -0.00013590 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.60115849 0.00018758 0.00015949 0.00000003 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.60033965 0.00019465 0.00027861 0.00000005 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.59371162 -0.00073323 -0.00083754 0.00000061 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.55322665 -0.00039578 -0.00026412 0.00000010 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.55222190 -0.00027975 -0.00033038 0.00000009 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.54453818 0.00086467 0.00094342 0.00000082 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.52569284 0.00008579 0.00006556 0.00000001 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.52110034 0.00030051 0.00031310 0.00000009 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.48227390 0.00013675 0.00014226 0.00000002 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.47306040 -0.00013674 -0.00018981 0.00000003 VJTIM 1 Mu1.0020 In1.016 In1.014 -0.23814941 0.00027013 0.00034073 0.00000009 VJTIM 1 Mu1.0021 In1.016 In1.014 -0.23493922 0.00157842 0.00156348 0.00000247 VJTIM 1 Mu1.0001 In1.016 In1.015 -1.12328517 -0.00002703 -0.00003576 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.015 -1.06922751 -0.00003497 -0.00002080 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.92237847 -0.00189183 -0.00157059 0.00000297 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.85826302 0.00060527 0.00047422 0.00000029 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.84811294 -0.00018813 -0.00013883 0.00000003 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.84156900 -0.00045808 -0.00034558 0.00000016 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.82477473 0.00001767 0.00002289 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.75309820 -0.00006055 -0.00004487 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.70979937 -0.00008656 -0.00008141 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.61367510 -0.00003459 -0.00004312 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.61285626 -0.00030182 -0.00029407 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.60622823 0.00043807 0.00044507 0.00000019 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.56574327 -0.00059136 -0.00058668 0.00000035 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.56473851 0.00002915 0.00003958 0.00000000 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.55705479 0.00067266 0.00062916 0.00000042 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.53820945 -0.00019424 -0.00020038 0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.53361695 -0.00021657 -0.00020227 0.00000004 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.49479051 -0.00040796 -0.00046736 0.00000019 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.48557702 -0.00035893 -0.00043417 0.00000016 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.25066602 0.00116614 0.00125824 0.00000147 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.24745583 0.00077282 0.00087613 0.00000068 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.34262760 0.00002121 0.00002182 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.28856994 -0.00002311 -0.00002484 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.14172090 0.00016308 0.00011574 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.07760545 0.00002418 0.00000746 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.06745537 -0.00039412 -0.00016643 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.06091143 -0.00006272 -0.00001351 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.04411715 -0.00001226 -0.00000184 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.02755938 -0.00002688 0.00000253 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.07085821 -0.00003848 0.00001483 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.16698247 0.00005400 -0.00004053 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.16780131 -0.00001717 0.00000975 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.17442934 0.00000327 -0.00000316 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.21491430 0.00019739 -0.00017544 -0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.007 0.21591906 -0.00003846 0.00003603 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.22360278 -0.00011143 0.00011654 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.007 0.24244812 -0.00024357 0.00022533 -0.00000005 VJTIM 1 Mu1.0017 In1.017 In1.007 0.24704062 0.00003362 -0.00003464 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.007 0.28586706 0.00036309 -0.00040023 -0.00000015 VJTIM 1 Mu1.0019 In1.017 In1.007 0.29508056 0.00031322 -0.00032276 -0.00000010 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.36678093 0.00004148 0.00001454 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.31272326 -0.00000596 0.00001016 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.16587423 -0.00009775 -0.00009216 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.10175877 0.00005977 0.00003049 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.09160870 -0.00033673 0.00011219 -0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.08506476 0.00015430 -0.00000376 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 -0.06827048 0.00001737 0.00000063 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.00340605 -0.00004902 0.00000121 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.04670488 0.00000660 -0.00000291 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.14282914 0.00000396 -0.00000472 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.14364798 -0.00002331 0.00000591 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.15027602 0.00000984 0.00000353 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.19076098 -0.00008417 0.00009753 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.008 0.19176574 -0.00002418 0.00002571 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.19944946 0.00007940 -0.00011475 -0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.008 0.21829479 -0.00016326 0.00013437 -0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.008 0.22288729 -0.00015253 0.00013689 -0.00000002 VJTIM 1 Mu1.0018 In1.017 In1.008 0.26171373 0.00020948 -0.00020817 -0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.008 0.27092723 -0.00027887 0.00021629 -0.00000006 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.91979527 -0.00008286 -0.00009826 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.86573761 0.00006379 0.00003677 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.71888858 -0.00125551 -0.00118933 0.00000149 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.65477312 -0.00004896 -0.00002848 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.64462305 0.00108552 0.00115712 0.00000126 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.63807911 0.00007903 0.00001222 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.62128483 0.00001912 0.00003185 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.54960830 0.00005286 0.00008205 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.50630947 0.00005904 0.00006698 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.41018520 -0.00008111 -0.00009957 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.40936637 0.00003131 0.00002984 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.40273833 -0.00001632 -0.00003544 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.36225337 -0.00023162 -0.00035594 0.00000008 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.36124861 0.00017401 0.00017821 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.35356489 0.00018749 0.00029313 0.00000005 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.33471956 0.00049183 0.00048811 0.00000024 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.33012705 0.00001654 -0.00002146 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.29130061 -0.00061230 -0.00071842 0.00000044 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28208712 -0.00068249 -0.00077531 0.00000053 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.04717612 0.00073015 0.00018727 0.00000014 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.04396594 0.00014495 0.00003514 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.010 -1.00319164 0.00005695 0.00002139 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.94913397 -0.00001980 -0.00002772 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.80228494 -0.00126320 -0.00113770 0.00000144 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.73816948 0.00019894 0.00020619 0.00000004 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.72801941 -0.00067030 -0.00050536 0.00000034 VJTIM 1 Mu1.0006 In1.017 In1.010 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VJTIM 1 Mu1.0019 In1.017 In1.010 -0.36548348 -0.00040822 -0.00048901 0.00000020 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.13057248 0.00038678 0.00025114 0.00000010 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.12736230 0.00028437 0.00017344 0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.011 -1.01021438 -0.00012999 -0.00007288 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.95615672 0.00000179 0.00001328 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.80930768 0.00065177 0.00061796 0.00000040 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.74519223 0.00010093 0.00007972 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.73504215 0.00116699 0.00070988 0.00000083 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.72849821 -0.00067440 -0.00047591 0.00000032 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.71170393 -0.00005052 -0.00004413 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.64002740 0.00014109 0.00011962 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.59672858 0.00007179 0.00006222 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.50060431 -0.00011923 -0.00009917 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.49978547 0.00002986 0.00001415 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.49315744 -0.00001573 0.00000144 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.45267248 0.00042973 0.00046026 0.00000020 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.45166772 0.00010166 0.00012052 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.44398400 -0.00048584 -0.00057917 0.00000028 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.42513866 0.00044784 0.00048893 0.00000022 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.42054616 0.00021892 0.00026316 0.00000006 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.38171972 -0.00056839 -0.00067821 0.00000039 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.37250622 0.00053178 0.00064723 0.00000034 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13759523 -0.00006563 -0.00011645 0.00000001 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.13438504 -0.00056289 -0.00039684 0.00000022 VJTIM 1 Mu1.0001 In1.017 In1.012 -1.08332454 -0.00000855 -0.00002304 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.012 -1.02926688 -0.00004874 -0.00003935 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.88241784 -0.00105050 -0.00082440 0.00000087 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.81830239 0.00040362 0.00031591 0.00000013 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.80815231 -0.00043495 -0.00035988 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.80160838 -0.00038979 -0.00033757 0.00000013 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.78481410 -0.00002631 -0.00002360 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.71313757 -0.00001819 0.00000460 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.66983874 0.00002719 0.00003957 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.57371447 -0.00015855 -0.00011909 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.57289564 0.00003971 0.00004022 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.56626760 -0.00005457 -0.00004587 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.52578264 0.00019526 0.00016532 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.52477788 0.00005268 0.00006506 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.51709416 -0.00033360 -0.00028919 0.00000010 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.49824883 -0.00030979 -0.00030840 0.00000010 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.49365632 -0.00003743 -0.00003080 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.45482988 0.00003195 0.00005454 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.44561639 0.00028481 0.00033418 0.00000010 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.21070539 -0.00028899 -0.00033480 0.00000010 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.20749521 -0.00053122 -0.00053410 0.00000028 VJTIM 1 Mu1.0001 In1.017 In1.013 -1.09337876 0.00005534 -0.00001144 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.013 -1.03932110 0.00002031 0.00003386 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.89247206 -0.00018497 -0.00015813 0.00000003 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.82835660 -0.00047570 -0.00044989 0.00000021 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.81820653 -0.00017588 0.00019583 -0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.81166259 0.00020897 0.00014376 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.79486831 -0.00005566 -0.00003938 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.72319178 -0.00005434 -0.00003807 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.67989295 0.00007246 0.00007095 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.58376869 0.00011469 0.00009234 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.58294985 0.00019062 0.00026389 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.57632182 -0.00019997 -0.00021493 0.00000004 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.53583685 -0.00041402 -0.00052926 0.00000022 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.53483210 -0.00012174 -0.00013295 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.52714838 0.00068840 0.00078669 0.00000054 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.50830304 0.00012936 0.00009204 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.50371054 0.00019961 0.00018964 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.46488410 0.00022621 0.00024829 0.00000006 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.45567060 0.00040531 0.00040936 0.00000017 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.22075960 -0.00000283 0.00007263 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21754942 -0.00127178 -0.00112523 0.00000143 VJTIM 1 Mu1.0001 In1.017 In1.014 -1.12375273 0.00005457 0.00001804 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.014 -1.06969507 0.00007708 0.00009638 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.92284603 0.00249348 0.00198498 0.00000495 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.85873058 -0.00049126 -0.00040277 0.00000020 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.84858050 0.00040798 0.00041797 0.00000017 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.84203657 0.00084041 0.00069927 0.00000059 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.82524229 -0.00002608 -0.00002320 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.75356576 -0.00002572 -0.00001600 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.71026693 0.00026799 0.00023071 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.61414266 0.00017104 0.00011526 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.61332382 0.00018685 0.00025932 0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.60669579 -0.00029215 -0.00028568 0.00000008 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.56621083 0.00016010 -0.00005404 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.56520607 -0.00012996 -0.00012031 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.55752235 0.00001316 -0.00001862 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.53867702 0.00004908 0.00007330 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.53408451 0.00004876 0.00005035 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.49525807 0.00005227 0.00005344 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.48604458 -0.00037419 -0.00039279 0.00000015 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.25113358 -0.00053220 -0.00054456 0.00000029 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.24792339 -0.00247711 -0.00242496 0.00000601 VJTIM 1 Mu1.0001 In1.017 In1.015 -1.13626935 -0.00005410 -0.00004327 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.015 -1.08221168 -0.00005567 -0.00005457 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.93536265 -0.00160956 -0.00119833 0.00000193 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.87124719 0.00048219 0.00038317 0.00000018 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.86109712 -0.00019857 -0.00018972 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.85455318 -0.00044362 -0.00036530 0.00000016 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.83775890 0.00002357 0.00001211 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.76608237 0.00011887 0.00011664 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.72278354 0.00004385 0.00006260 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.62665928 -0.00023128 -0.00016781 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.62584044 0.00005405 -0.00000290 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.61921240 0.00005495 0.00005594 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.57872744 0.00048490 0.00042920 0.00000021 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.57772268 0.00012647 0.00014218 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.57003896 -0.00093766 -0.00081241 0.00000076 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.55119363 0.00014407 0.00010090 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.54660113 -0.00010993 -0.00010385 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.50777469 -0.00032972 -0.00037133 0.00000012 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.49856119 0.00001033 -0.00000057 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.26365019 -0.00077249 -0.00092283 0.00000071 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.26044001 -0.00000018 -0.00015451 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.016 -1.16547445 -0.00000348 -0.00004599 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.016 -1.11141678 -0.00007856 -0.00006961 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.96456775 -0.00310312 -0.00244173 0.00000758 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.90045229 0.00054498 0.00041868 0.00000023 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.89030222 -0.00064262 -0.00043844 0.00000028 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.88375828 -0.00087835 -0.00075954 0.00000067 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.86696400 -0.00001052 -0.00000401 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.79528747 -0.00017060 -0.00010290 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.75198864 -0.00030530 -0.00024279 0.00000007 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.65586438 -0.00028141 -0.00023150 0.00000007 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.65504554 0.00001045 0.00000668 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.64841750 0.00021430 0.00014900 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.60793254 -0.00090917 -0.00097698 0.00000089 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.60692778 0.00017006 0.00018573 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.59924407 0.00099070 0.00109617 0.00000109 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.58039873 -0.00051559 -0.00051292 0.00000026 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.57580623 -0.00027161 -0.00024395 0.00000007 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.53697979 -0.00010288 -0.00010409 0.00000001 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.52776629 0.00034527 0.00034043 0.00000012 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.29285529 0.00169938 0.00187270 0.00000318 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.28964511 0.00201918 0.00219455 0.00000443 VJTIM 1 Mu1.0001 In2.004 In2.003 -0.16417912 0.00000843 0.00000925 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 -0.11012146 0.00000040 0.00000266 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.03672758 -0.00001808 0.00000314 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.10084303 -0.00047247 0.00026795 -0.00000013 VJTIM 1 Mu1.0005 In2.004 In2.003 0.11099311 -0.00010641 0.00006257 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.11753705 0.00007951 -0.00004966 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.13433133 0.00001373 -0.00001645 0.00000000 VJTIM 1 Mu1.0008 In2.004 In2.003 0.20600786 0.00003625 -0.00006008 0.00000000 VJTIM 1 Mu1.0009 In2.004 In2.003 0.24930669 0.00001824 -0.00002723 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.23983472 -0.00001350 -0.00001051 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.18577706 0.00000264 0.00000415 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 -0.03892802 0.00002030 0.00000385 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.02518743 0.00062354 -0.00009905 -0.00000006 VJTIM 1 Mu1.0005 In2.005 In2.003 0.03533751 0.00013463 -0.00002627 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.04188145 -0.00009774 0.00002423 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.05867573 -0.00000344 -0.00000207 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.13035226 -0.00001002 -0.00001372 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.17365108 -0.00000280 -0.00000462 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.26977535 0.00001141 -0.00001578 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.27059419 0.00001562 -0.00002189 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.003 0.27722222 -0.00004011 0.00003585 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.86143969 0.00001159 0.00000826 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.80738202 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0.00024911 0.00000002 VJTIM 1 Mu1.0015 In2.007 In2.006 -0.49156474 0.00031411 0.00031771 0.00000010 VJTIM 1 Mu1.0016 In2.007 In2.006 -0.47271941 -0.00002819 -0.00026400 0.00000001 VJTIM 1 Mu1.0017 In2.007 In2.006 -0.46812690 0.00029098 0.00028740 0.00000008 VJTIM 1 Mu1.0018 In2.007 In2.006 -0.42930046 -0.00032979 -0.00031880 0.00000011 VJTIM 1 Mu1.0019 In2.007 In2.006 -0.42008697 -0.00028571 -0.00032239 0.00000009 VJTIM 1 Mu1.0020 In2.007 In2.006 -0.18517597 -0.00156579 -0.00136887 0.00000214 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.18196579 -0.00051528 -0.00041270 0.00000021 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.34372184 0.00000051 -0.00000035 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.28966418 -0.00001213 -0.00001354 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.14281514 0.00005047 0.00003466 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.07869968 0.00098369 0.00046112 0.00000045 VJTIM 1 Mu1.0005 In2.008 In2.003 -0.06854961 -0.00012348 -0.00004608 0.00000001 VJTIM 1 Mu1.0006 In2.008 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0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.005 -0.45131418 -0.00008685 -0.00009030 0.00000001 VJTIM 1 Mu1.0018 In2.008 In2.005 -0.41248774 0.00059435 0.00021629 0.00000013 VJTIM 1 Mu1.0019 In2.008 In2.005 -0.40327425 0.00004297 0.00004935 0.00000000 VJTIM 1 Mu1.0020 In2.008 In2.005 -0.16836325 0.00058026 0.00049934 0.00000029 VJTIM 1 Mu1.0021 In2.008 In2.005 -0.16515307 -0.00001018 -0.00000840 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -1.09256503 -0.00002497 -0.00001490 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.006 -1.03850737 0.00005818 0.00004211 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.89165833 0.00047033 0.00034014 0.00000016 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.82754288 -0.00284428 -0.00248196 0.00000706 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.81739280 0.00056063 0.00046324 0.00000026 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.81084887 0.00033291 0.00031922 0.00000011 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.79405459 -0.00003712 -0.00003122 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 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VJTIM 1 Mu1.0021 In2.008 In2.006 -0.21673570 -0.00037119 -0.00032534 0.00000012 VJTIM 1 Mu1.0001 In2.008 In2.007 -1.11009961 0.00000925 0.00000401 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.007 -1.05604195 -0.00002543 -0.00001980 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.90919291 -0.00019531 -0.00014857 0.00000003 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.84507746 0.00197300 0.00165302 0.00000326 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.83492738 -0.00023089 -0.00019262 0.00000004 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.82838344 -0.00016303 -0.00014965 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.81158916 0.00002379 0.00001774 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.73991263 0.00002753 0.00000622 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.69661380 -0.00002342 -0.00002742 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.60048954 0.00008567 0.00017952 0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.59967070 0.00024245 0.00023447 0.00000006 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.59304267 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In2.009 In2.003 -0.09855293 -0.00055714 -0.00028934 0.00000016 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.08840286 0.00041640 0.00018688 0.00000008 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.08185892 0.00030406 0.00013131 0.00000004 VJTIM 1 Mu1.0007 In2.009 In2.003 -0.06506464 0.00000289 0.00000106 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.00661189 0.00004138 -0.00000125 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.04991072 0.00000022 0.00000062 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.003 0.14603499 -0.00007861 0.00005785 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.14685382 0.00001424 -0.00001266 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.15348186 0.00006537 -0.00004556 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.19396682 -0.00024798 0.00020476 -0.00000005 VJTIM 1 Mu1.0014 In2.009 In2.003 0.19497158 0.00035633 -0.00029992 -0.00000011 VJTIM 1 Mu1.0015 In2.009 In2.003 0.20265530 -0.00011096 0.00009692 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.003 0.22150063 0.00023924 -0.00021639 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0.00003468 0.00004347 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.49460527 0.00000372 0.00000763 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.47575993 0.00009222 0.00010742 0.00000001 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.47116743 0.00011986 0.00012952 0.00000002 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.43234099 0.00001850 0.00001564 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.42312749 -0.00002412 -0.00002431 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.18821650 0.00007000 0.00005791 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.18500631 0.00005547 0.00004532 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -1.11241828 0.00004243 0.00002954 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.006 -1.05836062 -0.00018790 -0.00013501 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.91151158 -0.00186600 -0.00137737 0.00000257 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.84739612 0.00198129 0.00168513 0.00000334 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.83724605 -0.00146980 -0.00121026 0.00000178 VJTIM 1 Mu1.0006 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In1.009 -0.06107962 0.00001028 0.00000394 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 -0.03821879 0.00002190 0.00000587 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.09295978 0.00015129 -0.00008563 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.009 0.09969549 0.00018360 -0.00011099 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.009 0.16255908 -0.00072972 0.00068533 -0.00000050 VJTIM 2 Mu2.0006 In2.003 In1.009 0.16928787 -0.00064544 0.00062192 -0.00000040 VJTIM 2 Mu2.0007 In2.003 In1.009 0.17362363 -0.00014335 0.00014415 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.009 0.24350025 0.00014963 -0.00016965 -0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.009 0.26374653 -0.00000333 0.00000367 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.010 -0.14447598 0.00000743 0.00000837 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 -0.12161515 -0.00002467 -0.00001510 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.00956342 0.00010872 -0.00000696 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.01629913 0.00013228 -0.00001435 0.00000000 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In1.012 0.15932543 -0.00004919 0.00003733 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.24361056 0.00019127 -0.00017299 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.012 0.24536866 0.00009903 -0.00009096 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.012 0.25035000 -0.00007630 0.00007180 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.012 0.29253033 -0.00028072 0.00027821 -0.00000008 VJTIM 2 Mu2.0015 In2.003 In1.012 0.29287383 0.00003794 -0.00003550 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.012 0.29924752 -0.00021911 0.00023224 -0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.23466310 -0.00002258 -0.00002817 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.21180227 -0.00001170 -0.00000598 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.08062370 -0.00006090 -0.00003387 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.07388799 0.00011596 0.00005193 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.013 -0.01102440 0.00021271 0.00000997 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 -0.00429561 0.00012859 0.00000307 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 0.00004014 0.00030590 -0.00000008 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.06991677 -0.00025719 0.00012969 -0.00000003 VJTIM 2 Mu2.0009 In2.003 In1.013 0.09016305 0.00001364 -0.00000586 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.013 0.14927122 0.00011859 -0.00010202 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.23355634 -0.00007704 0.00005949 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.013 0.23531445 -0.00012082 0.00010334 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.013 0.24029579 0.00007008 -0.00006749 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.013 0.28247612 0.00016908 -0.00015768 -0.00000003 VJTIM 2 Mu2.0015 In2.003 In1.013 0.28281962 -0.00011199 0.00011036 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.013 0.28919331 0.00028578 -0.00028097 -0.00000008 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.26503708 -0.00001508 -0.00001671 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.24217625 -0.00004110 -0.00005739 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.11099768 0.00012974 0.00007774 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.10426197 -0.00000711 -0.00000925 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 -0.04139838 -0.00183077 -0.00044540 0.00000082 VJTIM 2 Mu2.0006 In2.003 In1.014 -0.03466959 0.00115573 0.00024590 0.00000028 VJTIM 2 Mu2.0007 In2.003 In1.014 -0.03033383 0.00020720 0.00003113 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.014 0.03954280 -0.00018223 0.00005218 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.014 0.05978907 0.00002785 -0.00001079 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.014 0.11889724 0.00007098 -0.00004731 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.20318237 0.00024353 -0.00021788 -0.00000005 VJTIM 2 Mu2.0012 In2.003 In1.014 0.20494047 -0.00009023 0.00008302 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.014 0.20992181 0.00005235 -0.00006028 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.014 0.25210214 -0.00034608 0.00031959 -0.00000011 VJTIM 2 Mu2.0015 In2.003 In1.014 0.25244565 -0.00021753 0.00020524 -0.00000004 VJTIM 2 Mu2.0016 In2.003 In1.014 0.25881933 0.00010330 -0.00009407 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.014 0.27410981 0.00015549 -0.00018101 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.014 0.28432031 0.00020672 -0.00020878 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.27755369 0.00000504 0.00000520 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.25469286 0.00000794 0.00001562 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.12351429 -0.00010278 -0.00006810 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.11677858 -0.00004080 -0.00002380 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.05391499 0.00061373 0.00021537 0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.04718620 -0.00081215 -0.00021398 0.00000017 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.04285045 -0.00016170 -0.00003319 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.015 0.02702618 0.00004568 -0.00000823 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.015 0.04727246 0.00001111 -0.00000338 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.10638063 -0.00004974 0.00002597 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.015 0.19066576 0.00006941 -0.00005589 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.015 0.19242386 0.00011515 -0.00010305 -0.00000001 VJTIM 2 Mu2.0013 In2.003 In1.015 0.19740520 -0.00010954 0.00009829 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.015 0.23958553 -0.00030493 0.00028618 -0.00000009 VJTIM 2 Mu2.0015 In2.003 In1.015 0.23992903 0.00010369 -0.00010052 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.24630272 -0.00045560 0.00042330 -0.00000019 VJTIM 2 Mu2.0017 In2.003 In1.015 0.26159319 -0.00017025 0.00017360 -0.00000003 VJTIM 2 Mu2.0018 In2.003 In1.015 0.27180369 -0.00001666 0.00001139 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.30675879 0.00000156 0.00000030 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.28389796 -0.00001353 -0.00000833 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.15271939 0.00012479 0.00011151 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.14598368 0.00020266 0.00017232 0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.08312009 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In2.003 In1.016 0.24259859 0.00016038 -0.00015905 -0.00000003 VJTIM 2 Mu2.0019 In2.003 In1.016 0.28007411 -0.00032939 0.00032586 -0.00000011 VJTIM 2 Mu2.0020 In2.003 In1.016 0.29162369 -0.00032486 0.00034270 -0.00000011 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.31974297 -0.00001440 -0.00001635 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.29688214 -0.00001940 -0.00000870 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.16570357 0.00016602 0.00014478 0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.15896786 0.00011367 0.00009969 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.09610426 -0.00158475 -0.00087167 0.00000138 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.08937548 -0.00017818 -0.00011022 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.08503972 0.00003263 0.00001513 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 -0.01516309 -0.00019595 -0.00001921 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.017 0.00508318 -0.00004121 0.00000128 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.06419136 -0.00006796 0.00002535 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.14847648 0.00008443 -0.00006857 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.15023458 0.00001034 -0.00000400 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.15521593 0.00004926 -0.00003617 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.017 0.19739626 -0.00010726 0.00006990 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.017 0.19773976 0.00004210 -0.00004343 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.017 0.20411345 0.00015762 -0.00015126 -0.00000002 VJTIM 2 Mu2.0017 In2.003 In1.017 0.21940392 0.00001327 -0.00000384 0.00000000 VJTIM 2 Mu2.0018 In2.003 In1.017 0.22961442 0.00020759 -0.00018925 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.26708993 -0.00015453 0.00020522 -0.00000003 VJTIM 2 Mu2.0020 In2.003 In1.017 0.27863952 -0.00021971 0.00023530 -0.00000005 VJTIM 2 Mu2.0001 In2.004 In1.007 -0.10551691 0.00000450 0.00000391 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 -0.08265608 0.00002193 0.00000993 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.04852249 0.00014094 -0.00004105 -0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.007 0.05525820 0.00017739 -0.00006029 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.11812179 -0.00037866 0.00027262 -0.00000010 VJTIM 2 Mu2.0006 In2.004 In1.007 0.12485058 -0.00026772 0.00018986 -0.00000005 VJTIM 2 Mu2.0007 In2.004 In1.007 0.12918633 -0.00000502 -0.00000897 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.19906296 0.00023182 -0.00032550 -0.00000008 VJTIM 2 Mu2.0009 In2.004 In1.007 0.21930924 -0.00000446 0.00000287 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.007 0.27841741 -0.00001127 0.00002576 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.008 -0.12967024 -0.00001198 -0.00000107 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 -0.10680940 0.00004869 -0.00001788 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.02436916 -0.00001082 0.00000039 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.03110487 -0.00002850 0.00000697 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.008 0.09396847 -0.00023596 0.00017200 -0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.008 0.10069725 0.00031733 -0.00017705 -0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.008 0.10503301 0.00027651 0.00006658 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.008 0.17490964 0.00042586 0.00071592 0.00000030 VJTIM 2 Mu2.0009 In2.004 In1.008 0.19515591 0.00002023 -0.00000602 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.008 0.25426409 -0.00009040 0.00009618 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.68268458 -0.00000601 0.00000092 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.65982375 -0.00007737 -0.00009350 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.52864518 -0.00077137 -0.00082887 0.00000064 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.52190947 -0.00097411 -0.00108354 0.00000106 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.45904588 0.00255999 0.00293176 0.00000751 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.45231710 0.00264458 0.00304314 0.00000805 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.44798134 0.00016592 0.00020064 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.37810471 -0.00049436 -0.00068124 0.00000034 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.35785843 0.00001375 0.00001428 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.29875026 -0.00002849 -0.00004468 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.21446514 0.00000107 -0.00002510 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.21270704 -0.00001189 -0.00000905 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.20772569 -0.00001747 0.00000835 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.16554536 -0.00018216 -0.00018936 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.16520186 -0.00006159 -0.00006846 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.15882817 -0.00031488 -0.00028863 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.14353770 -0.00000212 -0.00000831 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13332720 0.00001007 0.00001811 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09585168 -0.00005267 -0.00004126 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08430210 -0.00002162 -0.00000735 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.10242495 0.00000187 -0.00000269 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.14985154 0.00039424 -0.00033372 -0.00000013 VJTIM 2 Mu2.0023 In2.004 In1.009 0.15144695 -0.00048695 0.00040843 -0.00000020 VJTIM 2 Mu2.0024 In2.004 In1.009 0.19880866 0.00013353 -0.00011668 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.76608095 -0.00003596 -0.00001759 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.74322012 0.00008147 0.00004395 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.61204155 -0.00037878 -0.00038483 0.00000015 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.60530584 -0.00087095 -0.00089658 0.00000078 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.54244225 0.00120000 0.00130951 0.00000157 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.53571346 0.00312885 0.00347798 0.00001088 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.53137770 0.00088663 0.00092588 0.00000082 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.46150107 0.00102869 0.00087229 0.00000090 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.44125480 0.00004530 0.00006061 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.38214662 -0.00002591 -0.00005731 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.29786150 0.00002709 0.00000737 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.29610340 0.00002817 0.00000389 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.29112206 -0.00001772 -0.00000672 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.24894172 -0.00009892 -0.00008356 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.24859822 -0.00008830 -0.00008886 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.24222454 -0.00018864 -0.00021553 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.22693406 0.00020344 0.00019469 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.21672356 -0.00014482 -0.00013290 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.17924805 0.00063505 0.00057137 0.00000036 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.16769846 0.00024950 0.00024050 0.00000006 VJTIM 2 Mu2.0021 In2.004 In1.010 0.01902858 -0.00010023 0.00001216 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.010 0.06645518 0.00016435 -0.00006424 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.010 0.06805059 0.00035589 -0.00012376 -0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.010 0.11541229 -0.00115721 0.00077110 -0.00000089 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.77310369 0.00002296 -0.00000097 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.75024286 -0.00001463 0.00008650 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.61906429 -0.00083167 -0.00082935 0.00000069 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.61232858 0.00013573 0.00015005 0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.54946499 0.00426846 0.00467090 0.00001994 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.54273620 -0.00127843 -0.00142554 0.00000182 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.53840045 -0.00032256 -0.00008152 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.46852382 -0.00037923 0.00061853 -0.00000023 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.44827754 -0.00003974 -0.00004408 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.38916937 0.00023740 0.00028694 0.00000007 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.30488424 0.00003702 -0.00000192 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.30312614 -0.00003575 -0.00003593 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.29814480 -0.00003896 -0.00005236 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.25596447 0.00009098 0.00008920 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.25562097 0.00007593 0.00001163 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.24924728 0.00002933 0.00007170 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.23395681 -0.00006323 -0.00006972 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.22374631 -0.00019702 -0.00021909 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.18627079 -0.00014722 -0.00020022 0.00000003 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.17472121 0.00070488 0.00057210 0.00000040 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01200584 0.00022889 -0.00001786 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.05943243 -0.00082549 0.00025617 -0.00000021 VJTIM 2 Mu2.0023 In2.004 In1.011 0.06102785 -0.00028383 0.00010544 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.011 0.10838955 0.00292478 -0.00183820 -0.00000538 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.84621385 -0.00001243 -0.00000112 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.82335302 0.00003522 0.00001162 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.69217445 -0.00038887 -0.00036676 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.68543874 -0.00054444 -0.00053020 0.00000029 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.62257515 0.00252911 0.00241257 0.00000610 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.61584637 0.00275042 0.00278422 0.00000766 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.61151061 0.00048395 0.00038797 0.00000019 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.54163398 0.00046741 0.00042979 0.00000020 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.52138770 -0.00001033 -0.00000907 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.46227953 0.00012256 0.00012379 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.37799441 0.00004431 0.00002622 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.37623630 0.00001470 -0.00000932 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.37125496 -0.00003613 -0.00004719 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.32907463 0.00036712 0.00038815 0.00000014 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.32873113 -0.00004991 -0.00005173 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.32235744 0.00027575 0.00031245 0.00000009 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.30706697 0.00011325 0.00016040 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.29685647 -0.00015667 -0.00021164 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.25938095 0.00073525 0.00077870 0.00000057 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.24783137 0.00068520 0.00072551 0.00000050 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.06110432 -0.00003497 -0.00001188 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.01367773 -0.00065086 -0.00005275 0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.01208232 0.00074425 0.00005309 0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.012 0.03527939 0.00008085 -0.00001800 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.85626807 0.00009148 0.00010635 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.83340724 0.00007786 -0.00009398 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.70222867 0.00017289 0.00014831 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.69549296 -0.00042448 -0.00041106 0.00000017 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.63262937 -0.00129406 -0.00120166 0.00000156 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.62590058 -0.00039972 -0.00045562 0.00000018 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.62156482 -0.00074978 -0.00109592 0.00000082 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.55168819 0.00106803 0.00026375 0.00000028 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.53144192 0.00006040 0.00007314 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.47233374 -0.00031934 -0.00038755 0.00000012 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.38804862 -0.00001151 -0.00000929 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.38629052 -0.00003353 0.00001393 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.38130918 0.00001482 0.00000585 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.33912885 0.00000025 -0.00002224 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.33878534 0.00002471 0.00011812 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.33241166 -0.00032139 -0.00041242 0.00000013 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.31712118 -0.00003493 0.00002899 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.30691068 0.00002102 0.00004233 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.26943517 -0.00025317 -0.00016060 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.25788558 -0.00032648 -0.00036655 0.00000012 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.07115854 -0.00033321 -0.00011280 0.00000004 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.02373194 0.00061343 0.00007835 0.00000005 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.02213653 -0.00204180 -0.00025732 0.00000053 VJTIM 2 Mu2.0024 In2.004 In1.013 0.02522517 -0.00223345 0.00034818 -0.00000078 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.88664204 0.00004482 0.00004982 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.86378121 0.00014482 0.00007530 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.73260264 -0.00182846 -0.00159537 0.00000292 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.72586693 0.00051778 0.00048141 0.00000025 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.66300334 0.00730306 0.00705036 0.00005149 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.65627455 -0.00443299 -0.00448217 0.00001987 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.65193880 -0.00044616 -0.00046093 0.00000021 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.58206217 0.00065884 0.00051138 0.00000034 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.56181589 -0.00000382 0.00000609 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.50270772 -0.00024562 -0.00023618 0.00000006 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.41842260 0.00008476 0.00002341 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.41666449 -0.00009414 -0.00000092 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.41168315 -0.00018090 -0.00021957 0.00000004 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.36950282 0.00054581 0.00052715 0.00000029 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.36915932 0.00037586 0.00044403 0.00000017 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.36278563 -0.00003083 -0.00006722 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.34749516 -0.00041892 -0.00025322 0.00000011 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.33728466 -0.00038046 -0.00040858 0.00000016 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.29980914 0.00045711 0.00058964 0.00000027 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.28825956 0.00008833 0.00017313 0.00000002 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.10153251 -0.00001938 0.00003392 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.05410592 -0.00065932 -0.00020880 0.00000014 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.05251050 -0.00244454 -0.00071130 0.00000174 VJTIM 2 Mu2.0024 In2.004 In1.014 -0.00514880 -0.00137068 -0.00004286 0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.89915866 -0.00003726 -0.00002524 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.87629783 -0.00004840 -0.00007306 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.74511926 0.00077345 0.00070626 0.00000055 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.73838355 -0.00043853 -0.00035719 0.00000016 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.67551995 -0.00255264 -0.00263872 0.00000674 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.66879117 0.00309591 0.00290463 0.00000899 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.66445541 0.00052422 0.00047169 0.00000025 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.59457878 -0.00021588 -0.00022514 0.00000005 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.57433251 -0.00005506 -0.00006258 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.51522433 0.00015947 0.00016787 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.43093921 0.00006952 0.00007935 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.42918111 0.00006656 0.00001002 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.42419976 -0.00003322 -0.00002017 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.38201943 0.00054807 0.00056932 0.00000031 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.38167593 -0.00014286 -0.00013827 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.37530224 0.00096221 0.00097416 0.00000094 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.36001177 0.00034953 0.00029469 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34980127 0.00006537 0.00006372 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.31232576 0.00033797 0.00048189 0.00000016 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.30077617 0.00053695 0.00060551 0.00000033 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.11404913 0.00001023 -0.00001206 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06662253 -0.00081582 -0.00033718 0.00000028 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06502712 0.00234751 0.00086347 0.00000203 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01766542 -0.00082098 -0.00008302 0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.92836376 -0.00003100 -0.00000390 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.90550293 0.00000563 -0.00005016 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.77432436 -0.00064384 -0.00063076 0.00000041 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.76758865 -0.00168568 -0.00158997 0.00000268 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.70472506 0.00310007 0.00300965 0.00000933 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.69799627 0.00744312 0.00742097 0.00005524 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.69366051 0.00101001 0.00087670 0.00000089 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.62378388 0.00074658 0.00058975 0.00000044 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.60353761 0.00009169 0.00011337 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.54442943 -0.00003459 -0.00007350 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.46014431 -0.00003052 -0.00004396 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.45838621 0.00006222 0.00002361 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.45340487 0.00009584 0.00012630 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.41122453 -0.00088483 -0.00093627 0.00000083 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.41088103 -0.00035562 -0.00031675 0.00000011 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.40450735 -0.00097530 -0.00109926 0.00000107 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.38921687 0.00050523 0.00052900 0.00000027 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.37900637 -0.00020494 -0.00026970 0.00000006 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.34153086 0.00060449 0.00086894 0.00000053 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.32998127 0.00087216 0.00099471 0.00000087 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.14325423 0.00004598 0.00002046 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.09582763 0.00110494 0.00059760 0.00000066 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.09423222 -0.00018665 -0.00017877 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.04687052 -0.00171146 -0.00044828 0.00000077 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.94134793 0.00001309 0.00000291 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.91848710 0.00009643 0.00014918 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.78730853 -0.00166151 -0.00144803 0.00000241 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.78057282 -0.00059162 -0.00055953 0.00000033 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.71770923 0.00696607 0.00659960 0.00004597 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.71098044 0.00108033 0.00108982 0.00000118 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.70664469 0.00024484 0.00025151 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.63676806 0.00081386 0.00090644 0.00000074 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.61652178 0.00005537 0.00004874 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.55741361 0.00019483 0.00017441 0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.47312848 0.00007885 0.00000166 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.47137038 -0.00002812 -0.00003882 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.46638904 -0.00009966 -0.00009868 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.42420871 -0.00010332 -0.00015090 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.42386521 0.00013392 0.00000478 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.41749152 -0.00054652 -0.00055707 0.00000030 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.40220105 -0.00005000 -0.00004793 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.39199054 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In2.005 In1.007 0.05353073 0.00005577 -0.00002338 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.12340736 0.00030370 -0.00028318 -0.00000009 VJTIM 2 Mu2.0009 In2.005 In1.007 0.14365364 0.00000126 -0.00000150 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.20276181 -0.00000119 0.00000064 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.007 0.28704693 -0.00006050 0.00006630 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.007 0.28880504 -0.00002230 0.00002576 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.007 0.29378638 0.00002354 -0.00002501 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.20532584 0.00002973 -0.00000005 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.18246501 0.00005608 -0.00002107 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.05128644 0.00005046 0.00001181 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 -0.04455073 -0.00000066 0.00000250 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.01831286 -0.00008931 0.00000465 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.02504165 -0.00000514 -0.00001002 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.008 0.02937741 -0.00020647 0.00000902 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.09925404 0.00053300 0.00045238 0.00000024 VJTIM 2 Mu2.0009 In2.005 In1.008 0.11950031 -0.00000816 0.00002471 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.008 0.17860848 0.00001106 -0.00001048 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.008 0.26289361 -0.00000200 0.00001114 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.008 0.26465171 0.00005847 -0.00005995 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.008 0.26963305 -0.00005529 0.00004976 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.75834019 -0.00000226 0.00000273 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.73547936 -0.00008170 -0.00009173 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.60430079 0.00029408 0.00029502 0.00000009 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.59756508 0.00038202 0.00039312 0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.53470148 0.00208928 0.00207389 0.00000433 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.52797270 0.00306806 0.00329214 0.00001010 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.52363694 -0.00019044 -0.00023435 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.45376031 -0.00053453 -0.00071060 0.00000038 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.43351404 -0.00001144 -0.00001784 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.37440586 0.00000702 0.00000687 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.29012074 -0.00000152 0.00001471 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.28836264 0.00002368 0.00002648 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.28338129 0.00004446 0.00003808 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.24120096 0.00000050 -0.00000470 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.24085746 0.00003662 0.00006154 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.23448377 0.00008563 0.00011272 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21919330 0.00012482 0.00012837 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20898280 -0.00011579 -0.00010829 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.17150729 -0.00003977 -0.00007011 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15995770 -0.00008179 -0.00006751 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.009 0.02676934 -0.00000038 -0.00000031 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.07419594 -0.00017964 0.00007251 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.009 0.07579135 0.00023379 -0.00009492 -0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.009 0.12315305 -0.00001391 0.00000652 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.84173655 0.00003443 0.00002907 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.81887572 0.00005262 0.00001406 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.68769715 0.00029294 0.00023538 0.00000007 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.68096144 0.00057795 0.00056043 0.00000032 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.61809785 0.00058326 0.00054759 0.00000032 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.61136906 0.00235385 0.00236779 0.00000557 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.60703330 -0.00023100 -0.00026780 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.53715668 0.00105152 0.00079805 0.00000084 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.51691040 -0.00001351 -0.00002028 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.45780223 0.00001151 0.00001499 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.37351710 -0.00001829 0.00000549 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.37175900 0.00002245 0.00005606 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.36677766 0.00009768 0.00011156 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.32459733 -0.00001607 -0.00002280 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.32425383 0.00007982 0.00011093 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.31788014 0.00001742 0.00003473 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.30258966 -0.00011509 -0.00014590 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.29237916 0.00000177 -0.00000004 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.25490365 -0.00006088 -0.00003168 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 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2 Mu2.0009 In2.005 In1.011 -0.52393314 0.00003783 0.00006333 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.46482497 -0.00002938 -0.00003971 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.38053985 -0.00001317 0.00000374 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.37878175 0.00000691 0.00000200 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.37380040 -0.00004607 -0.00003960 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.33162007 -0.00000688 -0.00002566 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.33127657 -0.00009299 -0.00011069 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.32490288 0.00012398 0.00013312 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.30961241 0.00002411 0.00004191 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29940191 0.00018206 0.00018977 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.26192639 0.00004977 -0.00013508 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.25037681 -0.00008970 -0.00010447 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.06364976 -0.00012660 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2 Mu2.0023 In2.005 In1.012 -0.08773792 -0.00003530 -0.00002273 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.012 -0.04037621 0.00001102 0.00000253 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.93192367 -0.00003997 -0.00009289 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.90906284 0.00010934 -0.00006156 -0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.77788427 -0.00044061 -0.00030307 0.00000013 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.77114856 0.00071287 0.00059925 0.00000043 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.70828497 -0.00073435 -0.00072963 0.00000054 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.70155618 0.00129726 0.00135521 0.00000176 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.69722042 0.00060049 0.00084021 0.00000050 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.62734380 0.00129822 0.00036163 0.00000047 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.60709752 -0.00008039 -0.00009018 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.54798935 0.00004922 0.00005432 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.46370422 -0.00001667 -0.00002227 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.46194612 -0.00001306 -0.00002308 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.45696478 0.00008519 0.00009823 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.41478445 -0.00002486 -0.00000530 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.41444095 0.00010243 0.00012329 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.40806726 -0.00006631 -0.00007538 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.39277678 0.00030249 0.00044579 0.00000013 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.38256628 0.00019444 0.00021757 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.34509077 -0.00011314 0.00009057 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.33354118 0.00012941 0.00015852 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.14681414 0.00052710 0.00037974 0.00000020 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.09938754 -0.00080678 -0.00045178 0.00000036 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.09779213 0.00012180 0.00006534 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.05043043 0.00036372 0.00010189 0.00000004 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.96229764 0.00006653 0.00004036 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.93943681 0.00009278 0.00003210 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.80825824 0.00081271 0.00065375 0.00000053 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.80152253 -0.00073297 -0.00065407 0.00000048 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.73865894 0.00486812 0.00437071 0.00002128 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.73193016 -0.00327807 -0.00302735 0.00000992 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.72759440 -0.00028472 -0.00027758 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.65771777 0.00055639 0.00038061 0.00000021 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.63747149 -0.00002722 -0.00002251 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.57836332 0.00002609 0.00002778 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.49407820 -0.00006601 -0.00003381 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.49232010 -0.00006479 -0.00010848 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.48733875 0.00013091 0.00014026 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.44515842 -0.00005335 -0.00004243 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.44481492 -0.00003233 -0.00003725 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.43844123 0.00000260 0.00000522 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.42315076 -0.00003316 0.00021793 -0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.41294026 0.00000565 0.00001482 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.37546474 -0.00032066 -0.00022652 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.36391516 -0.00003797 -0.00004884 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.17718811 0.00024129 0.00023970 0.00000006 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.12976152 -0.00027079 -0.00019062 0.00000005 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.12816611 0.00025644 0.00016106 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.08080440 0.00014085 0.00006154 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.97481426 -0.00003612 -0.00004304 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.95195343 -0.00006115 -0.00007722 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.82077486 -0.00037905 -0.00031586 0.00000012 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.81403915 0.00041915 0.00036204 0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.75117556 -0.00201223 -0.00190123 0.00000383 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.74444677 0.00225542 0.00189796 0.00000428 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.74011101 0.00014815 0.00018680 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.67023438 -0.00020549 -0.00021223 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.64998811 -0.00000931 -0.00001059 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.59087994 -0.00001540 -0.00001782 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.50659481 -0.00013623 -0.00011876 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.50483671 0.00005118 0.00008278 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.49985537 0.00019553 0.00017892 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.45767504 -0.00004972 -0.00008019 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.45733154 0.00002686 0.00003600 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.45095785 -0.00002099 0.00000043 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.43566737 -0.00010150 -0.00019703 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.42545687 0.00006354 0.00006985 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.38798136 -0.00015112 -0.00009687 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.37643177 -0.00009181 -0.00011080 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.18970473 -0.00008789 -0.00008951 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.14227813 -0.00006754 -0.00003765 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.14068272 -0.00016597 -0.00013075 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.09332102 0.00008174 0.00003910 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.016 -1.00401936 -0.00000576 -0.00002144 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.98115853 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In1.016 -0.48653664 -0.00000396 -0.00002922 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.48016295 0.00015491 0.00018879 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.46487247 -0.00034668 -0.00040090 0.00000014 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.45466197 0.00015537 0.00018239 0.00000003 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.41718646 -0.00024478 -0.00008772 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.40563687 -0.00008020 -0.00009522 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.21890983 -0.00008542 -0.00007288 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.17148323 -0.00047922 -0.00040840 0.00000020 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.16988782 0.00022247 0.00019054 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.12252612 0.00013740 0.00008205 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.017 -1.01700353 0.00003265 0.00004588 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.99414270 0.00008128 0.00012239 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.86296413 0.00058052 0.00047600 0.00000028 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.85622842 -0.00020576 -0.00017339 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.79336483 0.00503732 0.00444220 0.00002238 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.78663605 0.00066819 0.00061321 0.00000041 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.78230029 -0.00005409 -0.00003808 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.71242366 0.00073255 0.00076713 0.00000056 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.69217738 0.00001942 0.00001353 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.63306921 -0.00001062 -0.00001097 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.54878409 0.00000299 0.00004223 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.54702599 0.00001347 0.00002525 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.54204464 0.00006691 0.00007139 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.49986431 -0.00001799 -0.00001246 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.49952081 0.00007811 0.00014740 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.49314712 0.00006080 0.00006996 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.47785665 0.00004908 -0.00000173 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46764615 0.00014342 0.00015275 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.43017063 0.00036447 0.00000655 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41862105 -0.00002345 -0.00003384 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.23189400 -0.00004662 -0.00004473 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.18446741 0.00036598 0.00033654 0.00000012 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.18287200 0.00015212 0.00012545 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.13551029 -0.00027783 -0.00018176 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.23275514 0.00002295 0.00002687 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.20989431 -0.00000651 -0.00000587 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.07871574 -0.00004775 -0.00001704 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.07198003 -0.00005431 -0.00001732 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 -0.00911644 -0.00095779 -0.00005291 0.00000005 VJTIM 2 Mu2.0006 In2.006 In1.007 -0.00238765 -0.00085873 -0.00001201 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.007 0.00194810 -0.00030895 0.00000436 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.07182473 0.00014057 -0.00009270 -0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.007 0.09207101 -0.00001197 0.00000036 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.007 0.15117918 -0.00007496 0.00004832 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.23546431 0.00021155 -0.00016979 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.23722241 0.00009038 -0.00006351 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.007 0.24220375 -0.00012749 0.00012522 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.007 0.28438408 -0.00039425 0.00041120 -0.00000016 VJTIM 2 Mu2.0015 In2.006 In1.007 0.28472758 -0.00003330 0.00004926 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.007 0.29110127 -0.00046116 0.00051348 -0.00000024 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.25690847 0.00002876 -0.00002450 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.23404764 0.00002402 -0.00001975 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.10286907 -0.00012901 -0.00009241 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.09613336 0.00013269 0.00009553 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 -0.03326977 -0.00048990 -0.00009164 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.008 -0.02654098 -0.00002523 0.00001977 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.008 -0.02220522 -0.00031395 0.00003578 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.008 0.04767141 0.00031865 0.00018890 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.008 0.06791768 0.00000058 0.00001230 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.12702586 0.00001930 -0.00001376 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.21131098 0.00014909 -0.00011884 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.21306908 0.00010452 -0.00007791 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.21805043 -0.00006787 0.00005285 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.008 0.26023076 -0.00023836 0.00021804 -0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.008 0.26057426 0.00006979 -0.00007048 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.008 0.26694795 -0.00017030 0.00013805 -0.00000002 VJTIM 2 Mu2.0017 In2.006 In1.008 0.28223842 -0.00019722 0.00015969 -0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.008 0.29244892 0.00014193 -0.00024052 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.80992282 -0.00008626 -0.00007857 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.78706198 -0.00000828 -0.00001688 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.65588341 0.00064809 0.00061445 0.00000040 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.64914770 0.00084944 0.00083548 0.00000071 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.58628411 0.00371803 0.00393310 0.00001462 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.57955533 0.00376192 0.00405470 0.00001525 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.57521957 0.00079513 0.00090870 0.00000072 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.50534294 -0.00030029 -0.00041639 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.009 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Mu2.0022 In2.006 In1.009 0.02261331 -0.00074491 0.00009690 -0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.009 0.02420872 0.00086708 -0.00012063 -0.00000010 VJTIM 2 Mu2.0024 In2.006 In1.009 0.07157043 -0.00015759 0.00005593 -0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.89331918 0.00003739 0.00001024 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.87045835 0.00004965 0.00002904 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.73927978 -0.00002814 -0.00002217 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.73254407 0.00102622 0.00095676 0.00000098 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.66968048 0.00025834 0.00033235 0.00000009 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.66295169 0.00195343 0.00204761 0.00000400 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.65861593 -0.00043347 -0.00021812 0.00000009 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.58873930 0.00078348 0.00060030 0.00000047 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.56849303 0.00001785 0.00001898 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.50938485 0.00005988 0.00008585 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.42509973 -0.00012885 -0.00012082 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.42334163 0.00000910 0.00003058 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.41836029 0.00022876 0.00026437 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.37617996 0.00013976 0.00017194 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.37583645 0.00005177 0.00006402 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.36946277 0.00018441 0.00029349 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.35417229 0.00006091 0.00005357 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.34396179 -0.00012330 -0.00011102 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.30648628 0.00022602 0.00030425 0.00000007 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.29493669 0.00013492 0.00015152 0.00000002 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.10820965 0.00022443 0.00011920 0.00000003 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.06078305 0.00015314 0.00005020 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.010 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2 Mu2.0012 In2.006 In1.011 -0.43036437 0.00006099 0.00006806 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.42538303 -0.00003498 -0.00003805 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.38320270 -0.00000756 0.00008326 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.38285920 0.00003750 0.00008707 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.37648551 0.00025078 0.00024772 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.36119504 0.00006066 0.00006620 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.35098454 -0.00012574 -0.00020024 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.31350902 0.00037349 0.00025908 0.00000010 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.30195944 0.00065996 0.00077100 0.00000051 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.11523239 -0.00057243 -0.00031975 0.00000018 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.06780580 -0.00082712 -0.00030137 0.00000025 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.06621038 0.00086862 0.00029956 0.00000026 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.01884868 -0.00247538 -0.00028212 0.00000070 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.97345208 -0.00002084 -0.00001701 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.95059125 0.00000749 -0.00000705 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.81941268 0.00064091 0.00050703 0.00000032 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.81267697 0.00086983 0.00072217 0.00000063 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.74981338 0.00090833 0.00068808 0.00000063 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.74308460 0.00097065 0.00085124 0.00000083 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.73874884 0.00008104 0.00002021 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.66887221 0.00031315 0.00025471 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.64862593 -0.00000071 0.00000691 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.58951776 -0.00005742 -0.00005330 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.50523264 0.00015455 0.00011551 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.50347454 0.00012286 0.00011029 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.49849319 -0.00000326 0.00002391 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.45631286 -0.00030787 -0.00030606 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.45596936 0.00006553 0.00007080 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.44959567 -0.00019161 -0.00019976 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.43430520 -0.00023334 -0.00026579 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.42409470 0.00018873 0.00022791 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.38661918 -0.00021075 -0.00027616 0.00000006 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.37506960 -0.00028761 -0.00034820 0.00000010 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.18834255 0.00005151 0.00003782 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.14091596 0.00027566 0.00022513 0.00000006 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13932055 -0.00037788 -0.00030210 0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.09195884 -0.00007545 -0.00003776 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.98350630 0.00004119 -0.00003542 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.96064547 0.00008909 -0.00000986 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.82946690 0.00025459 0.00019526 0.00000005 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.82273119 0.00051957 0.00048125 0.00000025 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.75986760 -0.00024652 -0.00008540 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.75313881 0.00039234 0.00035093 0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.74880305 -0.00008357 0.00011844 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.67892642 0.00091503 0.00029398 0.00000027 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.65868015 0.00007890 0.00005700 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.59957198 0.00015208 0.00017959 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.51528685 -0.00004101 -0.00001922 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.51352875 -0.00013214 -0.00019586 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.50854741 0.00026893 0.00031069 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.46636708 -0.00013511 -0.00016588 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.46602358 -0.00012335 -0.00022575 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.45964989 0.00013932 0.00021147 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.44435941 0.00013700 0.00030313 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.43414891 0.00015782 0.00024588 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.39667340 0.00043092 0.00071693 0.00000031 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.38512381 -0.00055506 -0.00064973 0.00000036 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.19839677 -0.00052815 -0.00044214 0.00000023 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.15097017 0.00063664 0.00045873 0.00000029 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.14937476 0.00140995 0.00106332 0.00000150 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.10201306 0.00182764 0.00105605 0.00000193 VJTIM 2 Mu2.0001 In2.006 In1.014 -1.01388027 0.00022694 0.00013879 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.99101944 0.00007781 0.00004045 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.85984087 0.00311676 0.00243016 0.00000757 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.85310516 -0.00128901 -0.00110297 0.00000142 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.79024157 0.00597502 0.00521263 0.00003115 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.78351279 -0.00472955 -0.00429962 0.00002034 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.77917703 -0.00177051 -0.00146796 0.00000260 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.70930040 0.00050971 0.00033065 0.00000017 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.68905412 0.00024436 0.00021106 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.62994595 0.00020710 0.00020801 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.54566083 -0.00000673 -0.00003706 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.54390273 -0.00017007 -0.00024544 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.53892138 0.00031547 0.00034122 0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.49674105 -0.00066244 -0.00058805 0.00000039 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.49639755 -0.00048691 -0.00056118 0.00000027 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.49002386 0.00023283 0.00025638 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.47473339 -0.00066468 -0.00054041 0.00000036 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.46452289 -0.00040574 -0.00043970 0.00000018 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.42704737 0.00007221 0.00017492 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.41549779 -0.00002918 -0.00003792 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.22877074 -0.00181482 -0.00158002 0.00000287 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.18134415 0.00114145 0.00100061 0.00000114 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.17974874 0.00237069 0.00199621 0.00000473 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.13238703 0.00097987 0.00069823 0.00000068 VJTIM 2 Mu2.0001 In2.006 In1.015 -1.02639689 -0.00012991 -0.00010740 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.015 -1.00353606 -0.00001928 -0.00003620 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.87235749 -0.00142937 -0.00115081 0.00000164 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.86562178 0.00080032 0.00063334 0.00000051 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.80275819 -0.00228767 -0.00213229 0.00000488 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.79602940 0.00276646 0.00235445 0.00000651 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.79169364 0.00108112 0.00091114 0.00000099 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.72181701 -0.00017622 -0.00015582 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.70157074 -0.00002551 -0.00001204 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.64246256 -0.00002806 -0.00002571 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.55817744 0.00033979 0.00034116 0.00000012 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.55641934 0.00012869 0.00016284 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.55143800 -0.00042713 -0.00041518 0.00000018 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.50925766 -0.00023918 -0.00022945 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.50891416 0.00017744 0.00016775 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.50254048 -0.00064597 -0.00060727 0.00000039 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.48725000 0.00041315 0.00035001 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.47703950 0.00016199 0.00019792 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.43956399 0.00030169 0.00044874 0.00000014 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.42801440 0.00037085 0.00044599 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.24128736 0.00069274 0.00061094 0.00000042 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.19386076 0.00052185 0.00053016 0.00000028 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.19226535 -0.00161892 -0.00147761 0.00000239 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.14490365 0.00068668 0.00049485 0.00000034 VJTIM 2 Mu2.0001 In2.006 In1.016 -1.05560199 -0.00006033 -0.00006266 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.016 -1.03274116 -0.00000412 -0.00003618 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.90156259 0.00055068 0.00044671 0.00000025 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.89482688 0.00235126 0.00193977 0.00000456 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.83196329 0.00113237 0.00100268 0.00000114 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.82523450 0.00498606 0.00451295 0.00002250 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.82089874 0.00038618 0.00035597 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.75102211 0.00052684 0.00036517 0.00000019 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.73077584 -0.00003589 -0.00003337 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.67166767 0.00007717 0.00010329 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.58738254 -0.00048571 -0.00049194 0.00000024 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.58562444 0.00002331 0.00004542 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.58064310 0.00052141 0.00056342 0.00000029 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.53846277 0.00089997 0.00100184 0.00000090 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.53811926 0.00022039 0.00019508 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.53174558 0.00087060 0.00107331 0.00000093 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.51645510 0.00025513 0.00019611 0.00000005 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.50624460 0.00009124 0.00010644 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.46876909 -0.00019575 -0.00006197 0.00000001 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.45721950 -0.00009534 -0.00008387 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.27049246 0.00026659 0.00023858 0.00000006 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.22306586 -0.00022433 -0.00030306 0.00000007 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.22147045 0.00008683 0.00022810 0.00000002 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.17410875 0.00139550 0.00113556 0.00000158 VJTIM 2 Mu2.0001 In2.006 In1.017 -1.06858616 0.00008779 0.00010155 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.017 -1.04572533 0.00005120 0.00007788 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.91454676 0.00246708 0.00188953 0.00000466 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.90781105 0.00036841 0.00026135 0.00000010 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.84494746 0.00503509 0.00429745 0.00002164 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.83821867 -0.00027676 -0.00021805 0.00000006 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.83388292 -0.00079835 -0.00070792 0.00000057 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.76400629 0.00062063 0.00062098 0.00000039 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.74376001 -0.00002464 -0.00001568 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.68465184 -0.00011595 -0.00008902 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.60036672 -0.00043438 -0.00039442 0.00000017 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.59860861 0.00001159 0.00001939 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.59362727 0.00058362 0.00053273 0.00000031 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.55144694 -0.00002327 0.00009217 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.55110344 0.00003980 0.00014889 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.54472975 0.00054771 0.00058877 0.00000032 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.52943928 -0.00036007 -0.00040254 0.00000014 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.51922878 -0.00036979 -0.00034048 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.48175326 -0.00000924 -0.00030715 0.00000000 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.47020368 -0.00008773 -0.00008113 0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.28347663 -0.00022988 -0.00018371 0.00000004 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23605004 -0.00106014 -0.00108608 0.00000115 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23445462 0.00072255 0.00067949 0.00000049 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18709292 -0.00253727 -0.00217920 0.00000553 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.25028972 -0.00000702 -0.00000848 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.22742889 -0.00000671 -0.00000571 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.09625032 -0.00021961 -0.00011582 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.08951461 -0.00027656 -0.00014156 0.00000004 VJTIM 2 Mu2.0005 In2.007 In1.007 -0.02665102 0.00070337 0.00010616 0.00000007 VJTIM 2 Mu2.0006 In2.007 In1.007 -0.01992223 0.00003633 0.00000377 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.007 -0.01558647 0.00026863 0.00001583 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.05429016 -0.00008790 0.00004006 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.07453643 -0.00000711 0.00000819 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.007 0.13364460 0.00000318 0.00000824 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.007 0.21792973 -0.00023254 0.00020951 -0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.007 0.21968783 -0.00005122 0.00004454 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.22466917 0.00015401 -0.00014618 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.007 0.26684950 0.00046357 -0.00046564 -0.00000022 VJTIM 2 Mu2.0015 In2.007 In1.007 0.26719301 -0.00021729 0.00022607 -0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.007 0.27356669 0.00003872 -0.00004799 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.007 0.28885717 -0.00012489 0.00013001 -0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.007 0.29906767 0.00010922 -0.00012081 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.27444304 0.00004428 -0.00000667 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.25158221 -0.00001710 0.00001847 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.12040364 -0.00000185 -0.00001814 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.11366793 0.00019609 0.00016234 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.05080434 0.00030113 0.00006110 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.04407556 -0.00015247 -0.00002826 0.00000000 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.03973980 -0.00073882 0.00002429 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.008 0.03013683 -0.00013326 -0.00005793 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.008 0.05038311 -0.00009037 0.00002839 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.008 0.10949128 -0.00005296 0.00003355 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.008 0.19377640 -0.00013044 0.00012597 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.19553450 0.00015391 -0.00015372 -0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.008 0.20051585 -0.00011388 0.00009213 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.008 0.24269618 0.00020919 -0.00019077 -0.00000004 VJTIM 2 Mu2.0015 In2.007 In1.008 0.24303968 0.00037498 -0.00036269 -0.00000014 VJTIM 2 Mu2.0016 In2.007 In1.008 0.24941337 -0.00006340 0.00009414 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.26470384 -0.00004608 0.00001810 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.008 0.27491434 -0.00025831 0.00027250 -0.00000007 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.82745739 0.00004053 0.00002277 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.80459656 0.00001822 0.00002179 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.67341799 0.00138179 0.00129674 0.00000179 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.66668228 0.00176617 0.00172250 0.00000304 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.60381869 -0.00244196 -0.00248732 0.00000607 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.59708990 -0.00079898 -0.00083009 0.00000066 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.59275415 -0.00100808 -0.00097710 0.00000098 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.52287752 0.00016996 0.00022034 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.50263124 0.00002595 0.00001629 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.44352307 -0.00001638 -0.00002847 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.35923795 0.00016507 0.00029191 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.35747984 0.00006778 0.00007324 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.35249850 -0.00007334 -0.00017838 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.31031817 -0.00052948 -0.00067790 0.00000036 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.30997467 0.00023663 0.00029869 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.30360098 -0.00005470 -0.00010289 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28831051 0.00030115 0.00030866 0.00000009 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27810001 -0.00028619 -0.00028749 0.00000008 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.24062449 -0.00039157 -0.00038872 0.00000015 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22907491 -0.00039159 -0.00039748 0.00000016 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.04234786 0.00003136 0.00000912 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.00507873 -0.00001751 0.00000053 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 0.00667415 0.00011541 -0.00000323 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.05403585 0.00015434 -0.00004240 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.91085376 0.00002685 -0.00000086 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.88799292 -0.00001018 0.00000777 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.75681435 0.00067425 0.00060583 0.00000041 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.75007864 0.00203076 0.00183465 0.00000373 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.68721505 0.00028131 0.00022783 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.68048627 -0.00111009 -0.00107779 0.00000120 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.67615051 -0.00106699 -0.00087618 0.00000093 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.60627388 -0.00033893 -0.00024496 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.58602760 -0.00011520 -0.00015161 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.52691943 -0.00000580 -0.00001908 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.44263431 0.00015287 0.00017572 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.44087621 0.00018124 0.00023419 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.43589486 0.00012652 0.00006504 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.39371453 -0.00030802 -0.00035807 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.39337103 0.00047573 0.00053051 0.00000025 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.38699734 -0.00007359 -0.00012966 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.37170687 -0.00011195 -0.00011258 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.36149637 -0.00010455 -0.00009699 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.32402085 0.00012419 0.00009426 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.31247127 -0.00003446 -0.00003056 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.12574422 -0.00005881 -0.00001513 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.07831763 -0.00191957 -0.00082130 0.00000158 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.07672222 0.00043706 0.00016871 0.00000007 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.02936051 -0.00084922 -0.00015409 0.00000013 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.91787650 -0.00009922 -0.00001755 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.89501567 -0.00000170 -0.00004636 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.76383710 0.00151349 0.00131826 0.00000200 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.75710139 -0.00138299 -0.00123306 0.00000171 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.69423780 -0.00173893 -0.00160960 0.00000280 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.68750901 0.00066730 0.00060840 0.00000041 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.68317325 0.00166680 0.00099571 0.00000166 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.61329663 0.00002287 -0.00034372 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.59305035 0.00022396 0.00026449 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.53394218 0.00013688 0.00014336 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.44965705 0.00017516 0.00031297 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.44789895 0.00000418 -0.00004059 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.44291761 -0.00010755 -0.00004604 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.40073728 -0.00030644 -0.00043678 0.00000013 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.40039378 -0.00052381 -0.00053979 0.00000028 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.39402009 0.00031196 0.00039084 0.00000012 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.37872961 0.00015721 0.00014430 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.36851911 0.00032610 0.00032253 0.00000011 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.33104360 -0.00022464 -0.00011412 0.00000003 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31949401 0.00016037 0.00015910 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.13276697 -0.00012309 -0.00013295 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.08534037 0.00377277 0.00177142 0.00000668 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.08374496 0.00012517 0.00006842 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.03638326 0.00230319 0.00050811 0.00000117 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.99098666 -0.00011524 -0.00009266 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.96812583 0.00002410 0.00002755 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.83694726 0.00113633 0.00086908 0.00000099 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.83021155 0.00154933 0.00124042 0.00000192 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.76734796 0.00061921 0.00055215 0.00000034 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.76061917 -0.00095953 -0.00086727 0.00000083 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.75628342 0.00092751 0.00087278 0.00000081 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.68640679 -0.00014173 -0.00010527 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.66616051 -0.00006278 -0.00007435 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.60705234 0.00008289 0.00006828 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.52276721 -0.00019236 -0.00014432 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.52100911 0.00014032 0.00017151 0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.51602777 0.00047339 0.00046090 0.00000022 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.47384744 0.00005451 0.00001369 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.47350394 0.00022570 0.00026645 0.00000006 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.46713025 0.00028529 0.00029898 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.45183977 -0.00024114 -0.00026609 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.44162927 0.00028327 0.00032922 0.00000009 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.40415376 0.00025441 0.00029656 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.39260417 0.00030928 0.00034680 0.00000011 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.20587713 0.00000386 0.00000459 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.15845053 -0.00050047 -0.00039003 0.00000020 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.15685512 0.00054302 0.00042373 0.00000023 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.10949342 0.00016889 0.00009787 0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.013 -1.00104088 -0.00020053 -0.00022373 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.97818004 -0.00001817 0.00005614 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.84700147 -0.00052001 -0.00040404 0.00000021 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.84026577 0.00155978 0.00128934 0.00000201 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.77740217 -0.00065192 -0.00062753 0.00000041 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.77067339 0.00008627 0.00007468 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.76633763 0.00162708 0.00190968 0.00000311 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.69646100 -0.00056728 -0.00022104 0.00000013 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.67621472 -0.00043177 -0.00046003 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.61710655 -0.00016146 -0.00018476 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.53282143 -0.00008744 -0.00012642 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.53106333 0.00005782 0.00000750 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.52608198 0.00005289 0.00004331 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.48390165 0.00020627 0.00026517 0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.48355815 0.00076199 0.00076377 0.00000058 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.47718446 -0.00045032 -0.00052624 0.00000024 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.46189399 0.00014420 0.00010945 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.45168349 0.00039964 0.00047401 0.00000019 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.41420797 -0.00015226 -0.00030896 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.40265839 0.00039893 0.00041117 0.00000016 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.21593134 0.00236270 0.00211809 0.00000500 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.16850475 -0.00345028 -0.00278803 0.00000962 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.16690934 -0.00179427 -0.00146373 0.00000263 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.11954763 -0.00174686 -0.00116143 0.00000203 VJTIM 2 Mu2.0001 In2.007 In1.014 -1.03141485 0.00011151 0.00004522 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.014 -1.00855402 -0.00004730 -0.00001144 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.87737545 0.00167580 0.00131726 0.00000221 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.87063974 -0.00122962 -0.00100536 0.00000124 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.80777615 -0.00136234 -0.00117061 0.00000159 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.80104736 0.00103893 0.00094036 0.00000098 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.79671161 -0.00104902 -0.00080048 0.00000084 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.72683498 -0.00015415 -0.00009731 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.70658870 -0.00030337 -0.00030009 0.00000009 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.64748053 -0.00021457 -0.00017853 0.00000004 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.56319540 0.00019010 0.00031284 0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.56143730 -0.00027168 -0.00039556 0.00000011 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.55645596 0.00041731 0.00046440 0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.51427563 0.00030283 0.00019357 0.00000006 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.51393213 0.00036063 0.00030047 0.00000011 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.50755844 0.00009711 0.00012802 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.49226796 -0.00000990 -0.00013421 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.48205746 -0.00012727 -0.00015227 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.44458195 0.00024644 0.00020027 0.00000005 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.43303236 -0.00008593 -0.00006795 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.24630532 0.00208901 0.00206833 0.00000432 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.19887872 -0.00233940 -0.00207717 0.00000486 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.19728331 -0.00196809 -0.00171459 0.00000337 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.14992161 -0.00143313 -0.00108521 0.00000156 VJTIM 2 Mu2.0001 In2.007 In1.015 -1.04393146 -0.00010224 -0.00008201 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -1.02107063 0.00004221 0.00004341 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.88989206 -0.00036381 -0.00036447 0.00000013 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.88315635 0.00133065 0.00099088 0.00000132 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.82029276 0.00078100 0.00071719 0.00000056 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.81356398 -0.00086006 -0.00070256 0.00000060 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.80922822 0.00071610 0.00061719 0.00000044 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.73935159 0.00005701 0.00005950 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.71910531 -0.00005393 -0.00006279 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.65999714 0.00010193 0.00008591 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.57571202 -0.00077770 -0.00079202 0.00000062 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.57395392 0.00029582 0.00031821 0.00000009 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.56897257 0.00091880 0.00084787 0.00000078 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.52679224 0.00016617 0.00013189 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.52644874 0.00022085 0.00021845 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.52007505 0.00098696 0.00095117 0.00000094 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.50478458 -0.00002748 0.00000584 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.49457408 0.00011168 0.00012527 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.45709856 0.00005572 0.00001990 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.44554898 0.00010674 0.00011172 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25882193 -0.00078158 -0.00077618 0.00000061 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.21139534 -0.00143946 -0.00135958 0.00000196 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20979993 0.00191070 0.00178885 0.00000342 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.16243822 -0.00069527 -0.00054574 0.00000038 VJTIM 2 Mu2.0001 In2.007 In1.016 -1.07313657 -0.00011701 -0.00010714 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.016 -1.05027573 0.00003938 0.00005240 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.91909716 0.00188505 0.00145125 0.00000274 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.91236145 0.00327453 0.00265158 0.00000868 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.84949786 0.00021099 0.00010583 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.84276908 -0.00244053 -0.00214102 0.00000523 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.83843332 0.00057536 0.00054787 0.00000032 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.76855669 -0.00027565 -0.00018407 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.74831041 -0.00005006 -0.00007452 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.68920224 -0.00003894 -0.00006005 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.60491712 0.00091391 0.00092387 0.00000084 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.60315902 0.00039890 0.00037187 0.00000015 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.59817767 -0.00084420 -0.00094773 0.00000080 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.55599734 -0.00101317 -0.00104448 0.00000106 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.55565384 -0.00021944 -0.00030387 0.00000007 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.54928015 -0.00062746 -0.00071856 0.00000045 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.53398968 -0.00024759 -0.00024720 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.52377918 0.00024553 0.00028618 0.00000007 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.48630366 0.00035427 0.00029282 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.47475408 0.00033763 0.00034650 0.00000012 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.28802703 -0.00050953 -0.00047441 0.00000024 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.24060044 -0.00113711 -0.00098705 0.00000112 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.23900503 0.00031713 0.00019703 0.00000006 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.19164332 -0.00166474 -0.00142181 0.00000237 VJTIM 2 Mu2.0001 In2.007 In1.017 -1.08612074 -0.00002105 0.00002035 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.017 -1.06325991 -0.00001835 -0.00004302 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.93208134 0.00241422 0.00184909 0.00000446 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.92534563 0.00096653 0.00074300 0.00000072 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.86248204 -0.00113575 -0.00096774 0.00000110 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.85575325 -0.00056529 -0.00049562 0.00000028 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.85141749 -0.00012694 -0.00015809 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.78154087 -0.00024901 -0.00024990 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.76129459 0.00016374 0.00014674 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.70218642 0.00018334 0.00014091 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.61790129 0.00071786 0.00077824 0.00000056 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.61614319 0.00004675 0.00007675 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.61116185 -0.00019802 -0.00020445 0.00000004 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.56898152 -0.00027063 -0.00042340 0.00000011 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.56863802 0.00034777 0.00052942 0.00000018 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.56226433 -0.00035265 -0.00032478 0.00000011 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.54697385 -0.00023032 -0.00021728 0.00000005 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53676335 0.00016728 0.00018717 0.00000003 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.49928784 -0.00000137 0.00018440 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.48773825 0.00010723 0.00011732 0.00000001 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.30101121 -0.00006864 -0.00010545 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.25358461 0.00267163 0.00264788 0.00000707 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.25198920 -0.00011948 -0.00013533 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.20462750 0.00297228 0.00264569 0.00000786 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.28505963 0.00000362 0.00000407 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.26219880 -0.00000140 -0.00000053 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.13102023 -0.00012759 -0.00008607 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.12428452 -0.00015968 -0.00010714 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.06142093 0.00011972 0.00003793 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.05469214 -0.00019651 -0.00006215 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.05035638 0.00005421 -0.00000284 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.01952025 0.00001710 -0.00000315 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.03976652 -0.00000157 -0.00000015 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.09887469 -0.00000920 -0.00000767 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.18315982 -0.00004795 0.00003950 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.18491792 -0.00004001 0.00003226 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.18989926 -0.00002638 0.00002003 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.007 0.23207959 -0.00003024 0.00003895 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.007 0.23242310 -0.00009922 0.00010144 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.23879678 -0.00021088 0.00021547 -0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.007 0.25408726 -0.00014383 0.00013681 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26429776 0.00011770 -0.00010805 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.30921295 0.00003111 -0.00001323 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.28635212 0.00000106 0.00000287 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.15517355 -0.00003212 -0.00004220 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.14843784 0.00013143 0.00013421 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.08557425 0.00003376 -0.00000100 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.07884547 -0.00006171 0.00000130 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.07450971 -0.00042744 0.00007603 -0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.008 -0.00463308 0.00003985 -0.00000234 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.01561320 0.00000223 0.00000079 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.07472137 0.00011493 -0.00005131 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.15900649 -0.00003598 0.00003418 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.16076459 0.00008478 -0.00007278 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.16574594 -0.00000111 -0.00000640 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.008 0.20792627 -0.00004598 0.00004938 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.20826977 0.00017717 -0.00016153 -0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.008 0.21464346 -0.00001767 0.00000850 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.22993393 -0.00006679 0.00003363 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.008 0.24014443 -0.00016208 0.00010840 -0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.008 0.27761995 0.00001064 -0.00000637 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.008 0.28916953 0.00010094 -0.00005748 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.86222730 -0.00000381 -0.00001146 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.83936647 -0.00000029 -0.00000174 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.70818790 0.00092862 0.00085801 0.00000080 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.70145219 0.00119313 0.00114763 0.00000137 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.63858860 -0.00017044 -0.00013021 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.63185981 0.00073346 0.00078304 0.00000057 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.62752406 -0.00031111 -0.00025053 0.00000008 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.55764743 -0.00003737 -0.00005059 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.53740115 -0.00000720 -0.00001336 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.47829298 0.00002959 0.00005059 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.39400786 0.00004446 0.00005028 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.39224975 0.00006932 0.00006876 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.38726841 0.00006738 0.00006997 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.34508808 -0.00002936 0.00008210 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.34474458 0.00015870 0.00021587 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.33837089 0.00029735 0.00044128 0.00000013 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.32308042 0.00035400 0.00034649 0.00000012 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31286992 -0.00032883 -0.00031655 0.00000010 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.27539440 -0.00009303 -0.00009525 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26384482 -0.00009332 -0.00008808 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.07711777 -0.00001210 -0.00000377 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.02969118 -0.00059223 -0.00009770 0.00000006 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.02809576 0.00069745 0.00010987 0.00000008 VJTIM 2 Mu2.0024 In2.008 In1.009 0.01926594 -0.00018974 0.00001760 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.94562367 0.00002691 0.00000613 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.92276283 0.00001101 0.00001236 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.79158426 0.00035580 0.00031263 0.00000011 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.78484855 0.00135057 0.00121030 0.00000163 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.72198496 0.00025159 0.00021803 0.00000005 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.71525618 0.00013721 0.00015298 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.71092042 -0.00067570 -0.00052464 0.00000035 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.64104379 0.00011891 0.00009481 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.62079751 -0.00001903 -0.00002279 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.56168934 0.00011872 0.00016238 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.47740422 0.00001891 0.00001417 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.47564612 0.00011217 0.00013138 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.47066477 0.00021335 0.00020825 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.42848444 0.00000104 0.00002571 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.42814094 0.00025454 0.00025503 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.42176725 0.00009151 0.00021508 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.40647678 -0.00009289 -0.00008475 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.39626628 -0.00011522 -0.00010758 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.35879076 0.00013793 0.00015583 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.34724118 0.00007355 0.00010944 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.16051413 -0.00002495 -0.00000991 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.11308754 -0.00059192 -0.00031292 0.00000019 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.11149213 0.00002590 0.00002449 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.06413042 0.00163456 0.00059566 0.00000097 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.95264641 -0.00006071 -0.00000035 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.92978558 -0.00000041 -0.00000461 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.79860701 0.00118328 0.00103102 0.00000122 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.79187130 -0.00100554 -0.00088996 0.00000089 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.72900771 0.00040681 0.00042150 0.00000017 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.72227892 0.00011803 0.00006507 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.71794316 0.00101792 0.00052689 0.00000054 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.64806654 -0.00009521 -0.00000133 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.62782026 0.00000797 0.00002911 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.56871209 -0.00024338 -0.00029517 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.48442696 0.00010759 0.00010261 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.48266886 0.00005031 0.00001308 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.47768752 -0.00013817 -0.00010446 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.43550719 -0.00007927 0.00005040 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.43516369 -0.00032116 -0.00023505 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.42879000 0.00024968 0.00020844 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.41349952 0.00013495 0.00010962 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.40328902 0.00028956 0.00026147 0.00000008 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.36581351 -0.00010198 -0.00011209 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.35426392 -0.00000421 -0.00006388 0.00000000 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.16753688 -0.00006966 -0.00006301 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.12011028 0.00073432 0.00043935 0.00000032 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.11851487 0.00046914 0.00019808 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.07115317 -0.00422854 -0.00168968 0.00000714 VJTIM 2 Mu2.0001 In2.008 In1.012 -1.02575657 -0.00005876 -0.00004633 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -1.00289574 0.00001498 0.00001230 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.87171717 0.00074509 0.00056733 0.00000042 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.86498146 0.00102169 0.00081506 0.00000083 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.80211787 0.00063498 0.00050885 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.79538908 -0.00009582 -0.00010621 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.79105333 0.00045854 0.00041170 0.00000019 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.72117670 0.00004194 0.00003325 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.70093042 -0.00000366 0.00000772 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.64182225 -0.00002154 -0.00000835 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.55753712 -0.00002487 -0.00002503 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.55577902 0.00011497 0.00009791 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.55079768 0.00023473 0.00020363 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.50861735 -0.00029778 -0.00026347 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.50827385 0.00002537 0.00004810 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.50190016 -0.00030302 -0.00026346 0.00000008 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.48660968 -0.00027487 -0.00025796 0.00000007 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.47639918 0.00030522 0.00029405 0.00000009 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.43892367 0.00020046 0.00022545 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.42737408 0.00021287 0.00025730 0.00000005 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.24064704 -0.00006763 -0.00005284 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.19322044 0.00037623 0.00040389 0.00000015 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.19162503 -0.00051448 -0.00050287 0.00000026 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.14426333 -0.00015846 -0.00011869 0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.013 -1.03581079 -0.00008450 -0.00012232 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.013 -1.01294995 0.00001846 0.00001729 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.88177138 -0.00024952 -0.00018800 0.00000005 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.87503568 0.00096045 0.00079064 0.00000076 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.81217208 -0.00044641 -0.00036849 0.00000016 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.80544330 0.00026073 0.00024604 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.80110754 0.00075116 0.00096601 0.00000073 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.73123091 0.00002534 -0.00004280 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.71098463 -0.00009822 -0.00009867 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.65187646 0.00033019 0.00038635 0.00000013 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.56759134 -0.00008902 -0.00008118 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.56583324 -0.00005129 -0.00009711 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.56085189 0.00022912 0.00020080 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.51867156 0.00008391 0.00007221 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.51832806 0.00043090 0.00035994 0.00000016 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.51195437 -0.00011937 -0.00013068 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.49666390 0.00020339 0.00022077 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.48645340 0.00049261 0.00050973 0.00000025 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.44897788 -0.00007824 -0.00007928 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.43742830 -0.00039172 -0.00036858 0.00000014 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.25070125 0.00025743 0.00021754 0.00000006 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.20327466 -0.00080976 -0.00068141 0.00000055 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.20167925 0.00187156 0.00173410 0.00000325 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.15431754 0.00360707 0.00275064 0.00000992 VJTIM 2 Mu2.0001 In2.008 In1.014 -1.06618476 0.00011176 0.00005443 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.014 -1.04332393 0.00000342 0.00000797 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.91214536 0.00173835 0.00136217 0.00000237 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.90540965 -0.00106093 -0.00087875 0.00000093 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.84254606 0.00113767 0.00094518 0.00000108 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.83581727 -0.00085634 -0.00074694 0.00000064 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.83148152 -0.00092780 -0.00072461 0.00000067 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.76160489 0.00009789 0.00006862 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.74135861 0.00005664 0.00003625 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.68225044 0.00033434 0.00031128 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.59796531 0.00013144 0.00009636 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.59620721 -0.00020554 -0.00028154 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.59122587 0.00021380 0.00019744 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.54904554 -0.00011178 0.00008618 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.54870204 0.00017433 0.00013901 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.54232835 -0.00047614 -0.00054281 0.00000026 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.52703787 -0.00020634 -0.00017742 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.51682737 -0.00024217 -0.00023298 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.47935186 0.00015066 0.00017261 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.46780227 0.00014381 0.00013898 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.28107523 -0.00001005 -0.00001705 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.23364863 0.00032237 0.00034967 0.00000011 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.23205322 0.00215964 0.00196329 0.00000424 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.18469152 0.00253665 0.00213164 0.00000541 VJTIM 2 Mu2.0001 In2.008 In1.015 -1.07870137 -0.00008268 -0.00006677 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.015 -1.05584054 0.00000896 0.00000505 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.92466197 -0.00058310 -0.00051881 0.00000030 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.91792626 0.00096041 0.00071070 0.00000068 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.85506267 -0.00033677 -0.00029987 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.84833389 0.00040492 0.00033379 0.00000014 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.84399813 0.00059654 0.00050221 0.00000030 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.77412150 -0.00003811 -0.00003254 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.75387522 0.00005359 0.00006189 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.69476705 -0.00008469 -0.00008073 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.61048193 -0.00016942 -0.00013869 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.60872383 0.00022144 0.00020765 0.00000005 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.60374248 0.00018844 0.00014894 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.56156215 -0.00106258 -0.00104992 0.00000112 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.56121865 -0.00009949 -0.00011846 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.55484496 -0.00104717 -0.00087491 0.00000092 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.53955449 0.00005154 0.00003977 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.52934399 0.00017827 0.00017715 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.49186847 0.00005864 0.00007637 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.48031889 0.00007936 0.00009622 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.29359184 0.00009207 0.00007694 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24616525 0.00130024 0.00143540 0.00000187 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24456984 -0.00225375 -0.00237660 0.00000536 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19720813 0.00094689 0.00082745 0.00000078 VJTIM 2 Mu2.0001 In2.008 In1.016 -1.10790648 -0.00007582 -0.00006956 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.016 -1.08504564 0.00001706 0.00001338 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.95386707 0.00112037 0.00086414 0.00000097 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.94713136 0.00238217 0.00193030 0.00000460 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.88426777 0.00057691 0.00043819 0.00000025 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.87753899 0.00046656 0.00040581 0.00000019 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.87320323 0.00034045 0.00031791 0.00000011 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.80332660 0.00006251 0.00004209 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.78308032 -0.00011717 -0.00011156 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.72397215 0.00025244 0.00027675 0.00000007 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.63968703 0.00016070 0.00013015 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.63792893 0.00030332 0.00025474 0.00000008 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.63294758 -0.00006942 -0.00003342 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.59076725 0.00084406 0.00082934 0.00000070 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.59042375 0.00013954 0.00006090 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.58405006 0.00130774 0.00145330 0.00000190 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.56875959 -0.00020600 -0.00018364 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.55854909 0.00025312 0.00022398 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.52107357 0.00021666 0.00024923 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.50952399 0.00012654 0.00018340 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.32279694 0.00020006 0.00017170 0.00000003 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.27537035 -0.00155152 -0.00171316 0.00000266 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.27377494 0.00143350 0.00157753 0.00000226 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.22641323 0.00224838 0.00205396 0.00000462 VJTIM 2 Mu2.0001 In2.008 In1.017 -1.12089065 0.00001852 0.00004330 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.017 -1.09802982 0.00001078 0.00000779 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.96685125 0.00195977 0.00149502 0.00000293 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.96011554 0.00056401 0.00042694 0.00000024 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.89725195 0.00106710 0.00085347 0.00000091 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.89052316 -0.00026286 -0.00022670 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.88618740 -0.00027618 -0.00026988 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.81631078 0.00009532 0.00009037 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.79606450 -0.00004535 -0.00002630 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.73695633 -0.00021655 -0.00017099 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.65267120 0.00025679 0.00019246 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.65091310 -0.00000230 0.00002181 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.64593176 0.00018247 0.00015291 0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.60375143 0.00028732 0.00042989 0.00000012 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.60340793 0.00016031 0.00035234 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.59703424 0.00047372 0.00045396 0.00000022 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.58174376 -0.00023911 -0.00021647 0.00000005 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.57153326 0.00005103 0.00004184 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.53405775 0.00013790 0.00012196 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.52250816 0.00019191 0.00021536 0.00000004 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33578112 -0.00034559 -0.00029007 0.00000010 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28835452 -0.00075308 -0.00076768 0.00000058 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28675911 0.00044583 0.00050729 0.00000023 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23939741 -0.00424074 -0.00397724 0.00001687 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.30491287 -0.00004169 -0.00004366 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.28205204 -0.00000526 -0.00000713 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.15087347 0.00014392 0.00010839 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.14413776 -0.00010820 -0.00008368 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.08127417 -0.00064453 -0.00028216 0.00000018 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.07454539 0.00051329 0.00020944 0.00000011 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.07020963 0.00069901 0.00025614 0.00000018 VJTIM 2 Mu2.0008 In2.009 In1.007 -0.00033300 -0.00014202 -0.00000027 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.01991328 -0.00000404 0.00000013 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.07902145 0.00000873 -0.00000314 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.16330657 0.00007942 -0.00005121 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.16506467 -0.00007047 0.00004435 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.17004602 0.00005261 -0.00003057 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.21222635 -0.00030744 0.00027415 -0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.007 0.21256985 -0.00049248 0.00044396 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.21894354 0.00030443 -0.00028171 -0.00000009 VJTIM 2 Mu2.0017 In2.009 In1.007 0.23423401 0.00038616 -0.00036512 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24444451 0.00037757 -0.00034907 -0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.007 0.28192003 -0.00005490 0.00005548 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29346961 0.00003717 -0.00003266 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.32906620 0.00001036 -0.00000201 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.30620537 0.00000271 0.00000247 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.17502680 0.00007443 0.00008690 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.16829109 0.00009988 0.00011562 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.10542750 -0.00027801 -0.00009894 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.09869871 0.00023532 0.00008690 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.09436296 -0.00030995 -0.00008312 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.008 -0.02448633 0.00000872 -0.00000212 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 -0.00424005 -0.00000127 -0.00000050 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.05486812 0.00001977 -0.00000787 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.13915325 0.00008216 -0.00005144 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.14091135 0.00008238 -0.00007840 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.14589269 0.00005643 -0.00007999 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.18807302 -0.00028337 0.00023982 -0.00000007 VJTIM 2 Mu2.0015 In2.009 In1.008 0.18841652 0.00029282 -0.00025296 -0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.008 0.19479021 0.00019525 -0.00016279 -0.00000003 VJTIM 2 Mu2.0017 In2.009 In1.008 0.21008069 0.00018052 -0.00010382 -0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.008 0.22029119 -0.00017720 0.00008443 -0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.008 0.25776670 -0.00005743 0.00004271 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.008 0.26931629 -0.00006222 0.00004487 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.88208055 0.00013502 0.00010315 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.85921972 -0.00000009 0.00000312 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.72804115 -0.00048708 -0.00046626 0.00000023 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.72130544 0.00032242 0.00029815 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.65844185 0.00163781 0.00158629 0.00000260 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.65171306 -0.00126629 -0.00126313 0.00000160 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.64737730 -0.00188627 -0.00182134 0.00000344 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.57750067 0.00021302 0.00022452 0.00000005 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.55725440 0.00002744 0.00002153 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.49814623 -0.00002515 -0.00001547 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.41386110 0.00004816 0.00003595 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.41210300 -0.00010074 -0.00009570 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.40712166 0.00006158 0.00006239 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.36494133 0.00044548 0.00051944 0.00000023 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.36459783 0.00073777 0.00086362 0.00000064 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.35822414 -0.00045333 -0.00053525 0.00000024 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.34293366 -0.00080293 -0.00086120 0.00000069 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33272316 -0.00081082 -0.00086249 0.00000070 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.29524765 0.00016273 0.00014637 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28369806 -0.00014166 -0.00011741 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.09697102 0.00002988 0.00002343 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.04954442 -0.00077480 -0.00020405 0.00000016 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.04794901 -0.00075041 -0.00018947 0.00000014 VJTIM 2 Mu2.0024 In2.009 In1.009 -0.00058731 0.00036045 0.00000109 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.96547691 -0.00005589 -0.00004306 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.94261608 0.00001411 0.00001144 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.81143751 -0.00026416 -0.00022536 0.00000006 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.80470180 0.00071028 0.00058118 0.00000041 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.74183821 -0.00071526 -0.00060518 0.00000043 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.73510942 0.00069561 0.00061911 0.00000043 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.73077367 0.00009534 0.00009595 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.66089704 0.00005829 0.00007426 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.64065076 -0.00008221 -0.00008364 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.58154259 0.00002174 0.00002466 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.49725746 -0.00014255 -0.00012381 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.49549936 0.00017459 0.00017282 0.00000003 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.49051802 0.00012914 0.00014683 0.00000002 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.44833769 0.00009258 0.00011731 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.44799419 0.00077327 0.00089036 0.00000069 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.44162050 -0.00022630 -0.00026120 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.42633003 0.00030359 0.00031701 0.00000010 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.41611953 -0.00007472 -0.00005324 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.37864401 -0.00010852 -0.00011741 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.36709443 0.00000498 0.00001919 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.18036738 0.00054122 0.00038354 0.00000021 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.13294079 -0.00086438 -0.00055195 0.00000048 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.13134537 -0.00025616 -0.00016308 0.00000004 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.08398367 0.00032422 0.00013623 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.97249966 -0.00005745 -0.00003160 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.94963882 0.00000433 0.00000323 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.81846025 -0.00099653 -0.00081105 0.00000081 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.81172455 -0.00070840 -0.00058126 0.00000041 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.74886095 0.00061462 0.00050754 0.00000031 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.74213217 -0.00058503 -0.00050173 0.00000029 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.73779641 0.00106602 0.00086840 0.00000093 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.66791978 0.00000683 0.00003483 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.64767350 -0.00002059 0.00001170 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.58856533 -0.00005437 -0.00006676 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.50428021 0.00007781 0.00004476 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.50252211 -0.00018992 -0.00022613 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.49754076 -0.00057068 -0.00060355 0.00000034 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.45536043 0.00075404 0.00084344 0.00000064 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.45501693 -0.00023536 -0.00027070 0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.44864324 -0.00044386 -0.00053057 0.00000024 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.43335277 -0.00036057 -0.00033477 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.42314227 0.00040446 0.00037997 0.00000015 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.38566675 0.00010101 0.00009027 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.37411717 0.00015919 0.00016052 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.18739012 0.00025950 0.00019424 0.00000005 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.13996353 0.00039057 0.00026545 0.00000010 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.13836812 -0.00100150 -0.00065722 0.00000066 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.09100641 0.00004206 0.00001260 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.012 -1.04560982 -0.00018575 -0.00013064 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.012 -1.02274899 0.00000250 -0.00000173 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.89157042 -0.00068913 -0.00045134 0.00000031 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.88483471 0.00059391 0.00039565 0.00000023 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.82197112 -0.00134023 -0.00112256 0.00000150 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.81524233 0.00117747 0.00101887 0.00000120 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.81090657 0.00184880 0.00156776 0.00000290 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.74102994 -0.00030912 -0.00029421 0.00000009 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.72078367 -0.00014051 -0.00011669 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.66167549 0.00001309 0.00000571 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.57739037 0.00002386 -0.00001599 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.57563227 -0.00005375 0.00001194 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.57065093 0.00005174 0.00002194 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.52847059 0.00018765 0.00019862 0.00000004 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.52812709 0.00045520 0.00048847 0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.52175341 -0.00023274 -0.00025059 0.00000006 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.50646293 0.00066024 0.00068609 0.00000045 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.49625243 0.00073893 0.00078131 0.00000058 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.45877692 -0.00016371 -0.00016450 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.44722733 0.00017605 0.00017774 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.26050029 0.00054071 0.00046615 0.00000025 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.21307369 -0.00048796 -0.00042504 0.00000021 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.21147828 -0.00034588 -0.00030064 0.00000010 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.16411658 0.00022653 0.00016414 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.013 -1.05566403 -0.00015815 -0.00011966 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -1.03280320 0.00002797 0.00001763 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.90162463 0.00094918 0.00070694 0.00000067 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.89488892 0.00104382 0.00079811 0.00000083 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.83202533 0.00100285 0.00088027 0.00000088 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.82529654 -0.00072950 -0.00065830 0.00000048 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.82096079 0.00129540 0.00113893 0.00000148 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.75108416 -0.00000503 -0.00001955 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.73083788 -0.00009260 -0.00011059 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.67172971 0.00007541 0.00007592 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.58744459 -0.00011029 -0.00006171 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.58568648 0.00032546 0.00035932 0.00000012 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.58070514 0.00064970 0.00067866 0.00000044 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.53852481 -0.00061187 -0.00064599 0.00000040 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.53818131 0.00049649 0.00053317 0.00000026 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.53180762 0.00025602 0.00030468 0.00000008 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.51651715 -0.00050941 -0.00055801 0.00000028 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.50630665 0.00054221 0.00060294 0.00000033 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.46883113 0.00006978 0.00007601 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.45728155 0.00007296 0.00007448 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.27055450 -0.00009019 -0.00008743 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.22312791 -0.00070657 -0.00062657 0.00000044 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.22153249 0.00080410 0.00071994 0.00000058 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.17417079 0.00007962 0.00006474 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.014 -1.08603801 0.00001578 0.00000391 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -1.06317718 -0.00000197 -0.00000063 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.93199861 -0.00030053 -0.00022368 0.00000007 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.92526290 0.00020517 0.00017078 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.86239931 -0.00061447 -0.00048879 0.00000030 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.85567052 0.00049224 0.00040795 0.00000020 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.85133476 -0.00037561 -0.00028630 0.00000011 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.78145813 -0.00002298 -0.00002456 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.76121186 -0.00000550 -0.00003035 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.70210368 0.00000334 0.00001274 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.61781856 0.00004246 0.00000427 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.61606046 0.00006764 0.00002412 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.61107912 0.00001707 0.00000161 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.56889878 0.00010268 0.00011431 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.56855528 0.00021768 0.00022703 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.56218159 -0.00012863 -0.00014105 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.54689112 0.00033501 0.00034507 0.00000012 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.53668062 -0.00017124 -0.00016724 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.49920511 -0.00008826 -0.00008525 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.48765552 -0.00001842 -0.00001353 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.30092848 0.00012208 0.00010054 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.25350188 -0.00018897 -0.00018421 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.25190647 -0.00012419 -0.00011983 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.20454477 0.00010160 0.00008649 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.015 -1.09855462 -0.00008525 -0.00005786 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.015 -1.07569379 0.00000732 0.00000365 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.94451522 -0.00043610 -0.00027061 0.00000012 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.93777951 0.00045456 0.00030730 0.00000014 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.87491592 -0.00007063 -0.00006643 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.86818713 0.00009616 0.00008401 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.86385138 0.00066409 0.00054644 0.00000036 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.79397475 -0.00005878 -0.00005613 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.77372847 -0.00008420 -0.00006842 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.71462030 -0.00000152 -0.00000368 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.63033517 0.00001777 0.00002331 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.62857707 -0.00000040 -0.00000071 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.62359573 0.00002628 0.00003178 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.58141540 0.00033719 0.00035472 0.00000012 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.58107190 0.00059196 0.00061851 0.00000037 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.57469821 -0.00037686 -0.00040172 0.00000015 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.55940773 -0.00001648 -0.00000541 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.54919723 0.00023947 0.00025493 0.00000006 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.51172172 -0.00005023 -0.00005419 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.50017213 0.00011214 0.00011911 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.31344509 0.00039686 0.00036419 0.00000014 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26601849 -0.00057102 -0.00055512 0.00000032 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.26442308 -0.00055305 -0.00054883 0.00000030 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21706138 0.00020614 0.00017304 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.016 -1.12775972 -0.00018358 -0.00012278 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.016 -1.10489889 0.00000618 -0.00000010 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.97372032 -0.00065341 -0.00043615 0.00000028 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.96698461 0.00017122 0.00008763 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.90412102 -0.00129620 -0.00099489 0.00000129 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.89739223 0.00120312 0.00096525 0.00000116 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.89305648 0.00179247 0.00141271 0.00000253 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.82317985 -0.00026821 -0.00023857 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.80293357 -0.00013074 -0.00011215 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.74382540 0.00001405 0.00000871 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.65954027 -0.00021984 -0.00022775 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.65778217 0.00030288 0.00025172 0.00000008 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.65280083 -0.00023935 -0.00021358 0.00000005 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.61062050 0.00038609 0.00040465 0.00000016 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.61027700 0.00030088 0.00032154 0.00000010 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.60390331 -0.00030767 -0.00033889 0.00000010 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.58861284 0.00064284 0.00062688 0.00000040 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.57840234 0.00071698 0.00070403 0.00000050 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.54092682 -0.00013114 -0.00012397 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.52937724 0.00016612 0.00016690 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.34265019 0.00081367 0.00074532 0.00000061 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.29522360 -0.00018170 -0.00018804 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.29362818 -0.00042989 -0.00044738 0.00000019 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.24626648 0.00021148 0.00019414 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.017 -1.14074390 -0.00010630 -0.00006414 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.017 -1.11788306 0.00000505 -0.00000043 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.98670449 -0.00057654 -0.00041858 0.00000024 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.97996878 0.00025531 0.00015244 0.00000004 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.91710519 -0.00095293 -0.00073756 0.00000070 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.91037641 0.00087557 0.00070065 0.00000061 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.90604065 0.00089715 0.00069238 0.00000062 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.83616402 -0.00016037 -0.00013858 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.81591774 -0.00009697 -0.00005447 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.75680957 0.00000725 -0.00000502 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.67252445 -0.00023591 -0.00017922 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.67076635 0.00011447 0.00012283 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.66578500 -0.00020583 -0.00017679 0.00000004 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.62360467 0.00018053 0.00019060 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.62326117 0.00047887 0.00051454 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.61688748 -0.00019405 -0.00020993 0.00000004 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.60159701 0.00052099 0.00050065 0.00000026 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.59138651 0.00032139 0.00031830 0.00000010 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.55391099 -0.00012632 -0.00013316 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.54236141 0.00008380 0.00008456 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.35563436 0.00060413 0.00055772 0.00000034 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30820777 -0.00046480 -0.00049276 0.00000023 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30661236 -0.00027773 -0.00028207 0.00000008 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25925065 0.00011158 0.00009745 0.00000001 ATVX 1 Mu1.0001 Se1.024 -0.04814878 0.00011860 0.00003405 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.02597502 -0.00001029 -0.00000218 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.01747184 0.00001594 0.00000230 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.01438865 -0.00000740 -0.00000120 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.01296006 -0.00000401 -0.00000029 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.00094500 0.00000429 0.00000002 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.02188196 -0.00003531 0.00000438 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.02921629 0.00001655 -0.00000347 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.03174652 -0.00000159 0.00000080 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.04154120 -0.00000574 0.00000160 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.04413693 -0.00000552 0.00000135 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.04612468 0.00000822 -0.00000218 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.05304876 0.00000046 -0.00000024 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.05545800 0.00000186 -0.00000082 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.05788918 -0.00000112 0.00000071 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.07187607 0.00000826 -0.00000310 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.07591673 -0.00000023 0.00000003 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.08245798 0.00000346 -0.00000097 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.08481429 -0.00002400 0.00001178 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.08921050 -0.00002040 0.00001017 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.09264810 -0.00001914 0.00000893 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.09702618 0.00003400 -0.00001643 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.11359306 0.00000003 -0.00000007 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.11726613 -0.00000267 0.00000148 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.11938678 -0.00000412 0.00000379 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.12540306 0.00001863 -0.00001551 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.13032832 0.00001075 -0.00000606 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.13438266 -0.00000104 0.00000041 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.14189067 0.00000171 -0.00000103 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.14955273 -0.00000310 0.00000350 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.15437672 -0.00000222 0.00000266 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.16100084 0.00000604 -0.00000640 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.16921877 -0.00000048 0.00000031 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.18911974 0.00001318 -0.00001545 0.00000000 ATVX 1 Mu1.0035 Se1.024 0.20024797 -0.00000436 0.00000581 0.00000000 ATVX 1 Mu1.0036 Se1.024 0.22145713 -0.00000468 0.00000381 0.00000000 ATVX 1 Mu1.0037 Se1.024 0.22897857 -0.00001039 0.00001147 0.00000000 ATVX 1 Mu1.0038 Se1.024 0.24258129 -0.00001548 0.00001772 0.00000000 ATVX 1 Mu1.0039 Se1.024 0.24515613 -0.00001033 0.00001005 0.00000000 ATVX 1 Mu1.0040 Se1.024 0.25612978 -0.00002062 0.00002774 0.00000000 ATVX 1 Mu1.0041 Se1.024 0.25832736 -0.00005473 0.00005196 0.00000000 ATVX 1 Mu1.0042 Se1.024 0.26163403 0.00000186 -0.00000005 0.00000000 ATVX 1 Mu1.0043 Se1.024 0.26346313 0.00002004 -0.00002627 0.00000000 ATVX 1 Mu1.0044 Se1.024 0.26841718 -0.00005209 0.00005706 0.00000000 ATVX 1 Mu1.0045 Se1.024 0.27420878 -0.00000951 0.00001910 0.00000000 ATVX 1 Mu1.0046 Se1.024 0.27690719 0.00001287 -0.00001237 0.00000000 ATVX 1 Mu1.0047 Se1.024 0.27813450 0.00002364 -0.00003553 0.00000000 ATVX 1 Mu1.0048 Se1.024 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In2.009 In1.014 0.13640350 0.00040377 -0.00032298 -0.00000013 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.20599895 0.00030517 -0.00033404 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14664754 0.00056265 -0.00049576 -0.00000028 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.21624298 0.00030043 -0.00030424 -0.00000009 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17415425 -0.00023116 0.00022350 -0.00000005 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.24374969 -0.00023873 0.00028880 -0.00000007 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18876600 0.00084474 -0.00085769 -0.00000072 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.25836144 0.00081345 -0.00099844 -0.00000081 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.20150766 0.00151662 -0.00161903 -0.00000246 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.27110311 0.00043366 -0.00048715 -0.00000021 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22309594 0.00018921 -0.00020624 -0.00000004 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.014 0.29269138 -0.00002390 0.00002905 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23776634 0.00016283 -0.00017236 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24897995 0.00110464 -0.00130641 -0.00000144 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25291307 0.00142308 -0.00169864 -0.00000242 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25888345 -0.00033800 0.00047885 -0.00000016 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27377940 0.00112538 -0.00137436 -0.00000155 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28622480 -0.00081318 0.00103790 -0.00000084 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.014 0.29010162 -0.00020448 0.00026154 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06774920 0.00007219 -0.00003139 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.13734464 0.00014645 -0.00012334 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09209089 -0.00022721 0.00013331 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.16168633 -0.00012862 0.00012753 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10518472 0.00084190 -0.00055836 -0.00000047 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.17478016 -0.00007876 0.00007983 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12388689 -0.00017285 0.00012717 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.19348233 -0.00013032 0.00013898 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13413092 -0.00006469 0.00005171 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.20372637 -0.00004619 0.00004531 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.16163763 0.00005893 -0.00005127 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.23123308 0.00010823 -0.00012899 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17624938 -0.00044947 0.00044150 -0.00000020 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.24584483 -0.00032210 0.00039724 -0.00000013 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18899105 -0.00074721 0.00075920 -0.00000057 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.25858649 -0.00004524 0.00006030 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.21057932 0.00003656 -0.00005300 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.28017477 0.00002811 -0.00003137 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22524972 -0.00008168 0.00009298 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.015 0.29484517 -0.00012386 0.00015182 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23646334 -0.00119843 0.00139585 -0.00000167 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24039645 -0.00086568 0.00103142 -0.00000089 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24636684 -0.00039431 0.00043305 -0.00000017 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.26126278 -0.00049684 0.00059371 -0.00000029 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27370819 0.00034382 -0.00044521 -0.00000015 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.27758500 0.00022612 -0.00029098 -0.00000007 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.015 0.29893830 -0.00047111 0.00061234 -0.00000029 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03854409 -0.00002618 0.00000629 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.10813954 0.00010523 -0.00007388 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06288579 -0.00015609 0.00006386 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.13248123 0.00005351 -0.00003392 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07597962 0.00067165 -0.00033658 -0.00000023 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.14557506 -0.00073754 0.00061032 -0.00000045 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09468179 -0.00006830 0.00004048 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.16427723 -0.00002037 0.00002446 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10492582 0.00021672 -0.00014053 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.17452127 0.00042065 -0.00039832 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.13243253 -0.00001345 0.00001173 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.20202798 0.00004635 -0.00005676 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14704428 -0.00030603 0.00026513 -0.00000008 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.21663973 0.00008878 -0.00007405 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.15978595 -0.00069675 0.00062942 -0.00000044 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.22938139 0.00095544 -0.00103952 -0.00000099 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.18137422 -0.00033728 0.00032636 -0.00000011 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.25096967 0.00012716 -0.00014700 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19604462 0.00005642 -0.00005490 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.26564007 -0.00011350 0.00012958 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20725824 -0.00127857 0.00139336 -0.00000178 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.016 0.27685368 0.00102688 -0.00121981 -0.00000125 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21119135 -0.00051082 0.00059519 -0.00000030 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.016 0.28078680 0.00065934 -0.00081089 -0.00000053 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21716174 -0.00025987 0.00024757 -0.00000006 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.016 0.28675718 0.00006639 -0.00003263 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.23205768 -0.00023902 0.00026703 -0.00000006 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24450309 0.00023171 -0.00028866 -0.00000007 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.24837990 0.00016199 -0.00020776 -0.00000003 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.26973320 -0.00044043 0.00054387 -0.00000024 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28620224 0.00069971 -0.00089036 -0.00000062 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02555992 -0.00005907 0.00000996 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.09515537 -0.00013840 0.00008446 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.04990161 0.00005665 -0.00001817 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.11949706 0.00023726 -0.00017662 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06299544 -0.00007572 0.00002607 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.13259089 -0.00047532 0.00035712 -0.00000017 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08169762 0.00016916 -0.00009039 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.15129306 0.00017340 -0.00015202 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09194165 0.00054784 -0.00031833 -0.00000017 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.16153709 0.00035679 -0.00031135 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11944836 -0.00009323 0.00006915 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.18904380 -0.00012633 0.00013107 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13406011 0.00027370 -0.00021707 -0.00000006 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.20365555 0.00051763 -0.00055533 -0.00000029 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14680177 0.00061298 -0.00052735 -0.00000032 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.21639722 0.00067616 -0.00071078 -0.00000048 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16839005 0.00002756 -0.00003801 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23798549 0.00003351 -0.00003699 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18306045 0.00012227 -0.00012648 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.25265589 0.00009053 -0.00010603 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19427406 -0.00000267 0.00001768 0.00000000 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.26386951 0.00054804 -0.00062986 -0.00000035 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19820718 0.00044361 -0.00046908 -0.00000021 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26780262 0.00058241 -0.00067508 -0.00000039 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20417756 -0.00001128 0.00003572 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27377301 0.00003498 -0.00000471 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21907351 0.00036077 -0.00039890 -0.00000014 VJAIP 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28866895 0.00067533 -0.00082381 -0.00000056 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23151891 -0.00036470 0.00041121 -0.00000015 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23539573 -0.00011620 0.00013075 -0.00000002 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25674902 0.00040240 -0.00046873 -0.00000019 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27321806 0.00011790 -0.00014313 -0.00000002 VJAIP 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29938629 -0.00006959 0.00008479 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25592497 -0.00025844 0.00034320 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28466037 -0.00017576 0.00023617 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24587076 0.00016206 -0.00017759 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27460616 0.00009016 -0.00010323 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23581654 -0.00020952 0.00026333 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26455194 -0.00039509 0.00051213 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29562969 -0.00014439 0.00018542 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28860694 0.00025818 -0.00034123 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21549678 0.00019925 -0.00022698 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.012 0.28509223 0.00058367 -0.00068762 -0.00000040 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24423218 0.00020723 -0.00024634 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29543331 0.00029158 -0.00038800 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20544257 0.00019239 -0.00021889 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.013 0.27503801 -0.00023344 0.00028643 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23417797 -0.00023895 0.00028904 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28537910 -0.00021199 0.00025887 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.17506859 0.00040488 -0.00039887 -0.00000016 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.24466404 0.00042022 -0.00047683 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.20380399 -0.00012278 0.00014459 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In1.014 In1.014 0.27339944 0.00005032 -0.00004144 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.25500512 -0.00054006 0.00065779 -0.00000036 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.28156118 0.00028177 -0.00037408 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28311307 0.00007426 -0.00009898 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27609033 -0.00027462 0.00035405 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20298017 -0.00022889 0.00024996 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.012 0.27257561 0.00005110 -0.00005912 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.23171557 -0.00023555 0.00028476 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28291670 -0.00027108 0.00035671 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19292595 0.00010478 -0.00011011 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26252140 -0.00008777 0.00010887 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.22166135 0.00026653 -0.00031032 -0.00000008 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.013 0.29125680 -0.00023108 0.00028833 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27286248 0.00014602 -0.00017517 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29941854 0.00020749 -0.00028458 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.16255198 -0.00023010 0.00021617 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.23214742 -0.00008758 0.00010453 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.19128738 0.00020991 -0.00023002 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.26088282 0.00006135 -0.00007829 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.24248851 0.00051959 -0.00061843 -0.00000032 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26904456 -0.00018450 0.00023697 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29730515 0.00033022 -0.00041196 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.15003536 -0.00000744 0.00000962 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.21963081 0.00006842 -0.00007889 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17877077 -0.00022977 0.00023451 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.24836621 0.00003964 -0.00003898 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22997190 -0.00037551 0.00044294 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.015 In1.015 0.29956734 0.00005529 -0.00007329 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25652795 -0.00000853 0.00001307 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.28478854 -0.00004851 0.00006039 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.29251778 -0.00025800 0.00033083 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.29489852 -0.00008872 0.00011895 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25390797 0.00005108 -0.00007159 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28264337 -0.00012186 0.00013574 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24688523 -0.00020440 0.00025379 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.27562063 -0.00003239 0.00006394 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17377507 -0.00023511 0.00023519 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.24337051 0.00060005 -0.00067877 -0.00000041 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.20251047 -0.00031399 0.00035113 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.012 0.27210591 0.00085642 -0.00100329 -0.00000086 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25371160 -0.00022708 0.00028993 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.28026765 0.00014393 -0.00019584 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16372085 0.00019954 -0.00019183 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23331630 -0.00033267 0.00039279 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19245625 0.00035103 -0.00036815 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.26205170 -0.00075079 0.00089922 -0.00000068 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24365738 0.00010144 -0.00011512 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27021344 0.00019001 -0.00025990 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29847403 -0.00030589 0.00039828 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13334688 -0.00012542 0.00009675 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.20294232 0.00046047 -0.00047238 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.16208228 0.00035553 -0.00033679 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.23167772 0.00010684 -0.00010473 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21328341 0.00038097 -0.00042580 -0.00000016 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.014 0.28287885 -0.00043307 0.00051883 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23983946 -0.00022015 0.00025458 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26810005 0.00009291 -0.00010286 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27582929 0.00041970 -0.00053160 -0.00000022 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27821003 -0.00011806 0.00013803 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.12083026 -0.00008410 0.00006778 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.19042571 0.00007245 -0.00007683 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14956566 -0.00041042 0.00036434 -0.00000015 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.21916111 0.00030670 -0.00033067 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.20076679 -0.00040489 0.00044711 -0.00000018 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.015 0.27036224 0.00043270 -0.00052424 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22732285 0.00005092 -0.00005352 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29691829 0.00002967 -0.00005307 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25558344 0.00009845 -0.00012171 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26331268 -0.00023037 0.00028551 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26569342 0.00003073 -0.00002997 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28830960 -0.00059597 0.00075062 -0.00000045 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.09162516 -0.00010022 0.00006361 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.16122061 0.00029133 -0.00026991 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.12036056 -0.00035349 0.00026377 -0.00000009 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.18995601 0.00073201 -0.00071688 -0.00000052 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.17156169 -0.00024965 0.00025541 -0.00000006 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.24115714 0.00036236 -0.00043682 -0.00000016 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19811775 0.00008736 -0.00009304 -0.00000001 VJAIP 2 Mu2.0002 Se2.017 In1.016 In1.016 0.26771319 -0.00010936 0.00008935 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22637834 0.00017196 -0.00020233 -0.00000003 VJAIP 2 Mu2.0002 Se2.018 In1.016 In1.016 0.29597378 -0.00045640 0.00055322 -0.00000025 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.23410758 -0.00010091 0.00011966 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.23648832 0.00008147 -0.00009107 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25910450 -0.00045200 0.00053882 -0.00000024 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.28033718 0.00016175 -0.00020373 -0.00000003 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28810441 -0.00016972 0.00021118 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24092380 -0.00008021 0.00009427 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26965920 -0.00006991 0.00008157 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.23390105 0.00005626 -0.00006362 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26263646 -0.00006881 0.00008731 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16079089 0.00000651 -0.00000027 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23038634 0.00052565 -0.00058709 -0.00000031 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18952629 -0.00006359 0.00007624 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.25912174 0.00058203 -0.00066529 -0.00000039 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.24072742 0.00004918 -0.00005718 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26728348 0.00001720 -0.00003164 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29554407 0.00002647 -0.00004550 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.15073668 0.00023248 -0.00021384 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.22033212 -0.00021679 0.00025936 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17947208 0.00008062 -0.00008042 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.24906752 -0.00046040 0.00054150 -0.00000025 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.23067321 -0.00008274 0.00009218 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25722926 0.00007162 -0.00009682 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28548985 -0.00044151 0.00056898 -0.00000025 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29321909 -0.00010911 0.00014294 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29559984 0.00004581 -0.00004447 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.12036270 0.00023876 -0.00018029 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18995815 0.00048464 -0.00048530 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14909810 0.00011963 -0.00010062 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21869355 0.00017878 -0.00017431 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.20029923 -0.00026634 0.00027959 -0.00000007 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26989468 -0.00044303 0.00049198 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22685529 0.00011161 -0.00014231 -0.00000002 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.014 0.29645073 0.00023716 -0.00031157 -0.00000007 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25511588 -0.00039403 0.00047289 -0.00000019 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26284512 -0.00027381 0.00033544 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26522586 0.00024696 -0.00028336 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28784204 -0.00002530 0.00003397 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10784609 -0.00012628 0.00008875 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.17744153 -0.00001520 0.00001592 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13658149 -0.00012432 0.00010166 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.20617694 0.00017009 -0.00018270 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18778262 0.00015871 -0.00015768 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.25737807 0.00025878 -0.00030055 -0.00000008 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21433868 -0.00003128 0.00003947 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.015 0.28393412 -0.00001736 0.00001626 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.24259927 0.00025556 -0.00030381 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25032851 0.00018816 -0.00022800 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25270925 -0.00018730 0.00020994 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27532543 -0.00006585 0.00008208 -0.00000001 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29655810 -0.00037411 0.00046844 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07864099 -0.00009700 0.00005122 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.14823643 0.00037207 -0.00032060 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10737639 -0.00009633 0.00006839 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17697183 0.00067945 -0.00064015 -0.00000043 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15857752 0.00010083 -0.00008559 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.22817296 -0.00012763 0.00011927 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18513358 -0.00002115 0.00001508 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.25472902 -0.00001480 -0.00001644 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.21339416 0.00019092 -0.00021730 -0.00000004 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.016 0.28298961 -0.00066256 0.00080386 -0.00000053 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.22112341 0.00013182 -0.00015063 -0.00000002 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29071885 -0.00013129 0.00016890 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22350415 -0.00018737 0.00020412 -0.00000004 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.016 0.29309959 0.00037060 -0.00042616 -0.00000016 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24612033 -0.00004140 0.00004902 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26735300 -0.00031303 0.00038162 -0.00000012 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27512024 -0.00018117 0.00022940 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06565681 0.00004820 -0.00002013 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.13525226 0.00029479 -0.00023831 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.09439222 0.00002499 -0.00001264 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.16398766 0.00032781 -0.00028876 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14559335 -0.00009489 0.00008228 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.21518879 -0.00023843 0.00023182 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.17214940 0.00003491 -0.00004082 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.24174485 0.00006423 -0.00009224 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.20040999 -0.00008984 0.00008989 -0.00000001 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.27000544 -0.00051080 0.00061742 -0.00000032 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20813923 -0.00005609 0.00005957 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.27773468 -0.00022226 0.00027586 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.21051997 0.00006826 -0.00007174 0.00000000 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.28011542 0.00033158 -0.00036628 -0.00000012 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.23313615 0.00001096 -0.00001545 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25436883 0.00013092 -0.00015600 -0.00000002 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.26213606 0.00011569 -0.00014192 -0.00000002 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29868680 0.00005972 -0.00007603 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25543752 0.00035669 -0.00046573 -0.00000017 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28417292 0.00006745 -0.00014132 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.20385489 -0.00097309 0.00109132 -0.00000106 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.27345033 0.00244644 -0.00299732 -0.00000733 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.23259029 -0.00077185 0.00091515 -0.00000071 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.28379142 -0.00081824 0.00123746 -0.00000101 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23790294 0.00111078 -0.00133264 -0.00000148 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26663834 0.00007111 -0.00015371 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18632031 0.00013626 -0.00014439 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25591576 -0.00096730 0.00111327 -0.00000108 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21505571 -0.00018449 0.00021353 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28465116 -0.00020783 0.00019148 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26625684 -0.00073200 0.00101258 -0.00000074 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29281290 0.00057621 -0.00081423 -0.00000047 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.16878574 0.00094211 -0.00088147 -0.00000083 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.23838118 -0.00025025 0.00033042 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.19752114 -0.00060536 0.00069910 -0.00000042 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.26711658 0.00011024 -0.00007832 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.24872227 -0.00148408 0.00175880 -0.00000261 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.27527832 0.00091433 -0.00130112 -0.00000119 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27878863 -0.00014068 0.00009972 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20313303 0.00069249 -0.00076437 -0.00000053 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27272848 0.00040203 -0.00059175 -0.00000024 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23186843 0.00000243 -0.00004941 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28306956 -0.00030455 0.00049007 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.15155040 -0.00013851 0.00014136 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.22114585 0.00010866 -0.00018116 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.18028580 -0.00041999 0.00045112 -0.00000019 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24988125 0.00067720 -0.00084017 -0.00000057 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.23148693 -0.00055404 0.00080625 -0.00000045 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25804299 0.00020452 -0.00026469 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28630358 0.00014873 -0.00024393 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29403282 0.00011520 -0.00011903 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29641356 0.00030910 -0.00032934 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13401583 0.00074647 -0.00057767 -0.00000043 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20361127 -0.00032554 0.00037951 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16275123 -0.00049968 0.00052603 -0.00000026 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23234667 0.00011535 -0.00010076 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21395236 -0.00113473 0.00131777 -0.00000150 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28354780 0.00015233 -0.00012729 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24050841 0.00070676 -0.00092919 -0.00000066 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26876900 -0.00147312 0.00175067 -0.00000258 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27649824 0.00066714 -0.00079444 -0.00000053 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27887898 0.00019315 -0.00014651 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.09924592 0.00020643 -0.00010850 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.16884136 -0.00005476 0.00004176 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.12798132 -0.00024167 0.00021458 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.19757676 0.00013771 -0.00014436 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.17918245 -0.00058693 0.00066354 -0.00000039 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.24877789 0.00013057 -0.00018330 -0.00000002 VJAIP 2 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0.00000000 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.017 0.23798549 0.00003236 -0.00001815 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18306045 -0.00021903 0.00023100 -0.00000005 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.017 0.25265589 0.00000247 -0.00000985 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19427406 0.00040885 -0.00041448 -0.00000017 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.017 0.26386951 0.00103386 -0.00119861 -0.00000124 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.19820718 -0.00040047 0.00044763 -0.00000018 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.017 0.26780262 0.00089066 -0.00104765 -0.00000093 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20417756 0.00000202 0.00000934 0.00000000 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.27377301 0.00000094 -0.00000688 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.21907351 -0.00026036 0.00028838 -0.00000008 VJAIM 2 Mu2.0002 Se1.037 In2.009 In1.017 0.28866895 0.00060148 -0.00071222 -0.00000043 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23151891 0.00033520 -0.00038614 -0.00000013 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23539573 0.00012067 -0.00015000 -0.00000002 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.25674902 -0.00023766 0.00029132 -0.00000007 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27321806 -0.00042518 0.00050386 -0.00000021 VJAIM 2 Mu2.0001 Se1.042 In2.009 In1.017 0.29938629 0.00016031 -0.00019544 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24587076 -0.00010094 0.00009978 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27460616 0.00002613 -0.00005760 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29562969 -0.00001573 0.00000439 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28860694 -0.00052190 0.00067287 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21549678 -0.00055774 0.00061566 -0.00000034 VJAIM 2 Mu2.0002 Se2.014 In1.014 In1.012 0.28509223 0.00021752 -0.00027154 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24423218 -0.00029603 0.00034195 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In1.013 0.19292595 -0.00016278 0.00017099 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.26252140 -0.00004368 0.00004652 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.22166135 -0.00009583 0.00011558 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.013 0.29125680 -0.00027140 0.00033634 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27286248 0.00016381 -0.00020014 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29941854 -0.00013452 0.00016083 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.16255198 0.00033254 -0.00030401 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.23214742 -0.00000669 0.00000816 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.19128738 0.00021909 -0.00021824 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.26088282 0.00018388 -0.00020730 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.24248851 0.00001740 -0.00001963 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26904456 0.00022349 -0.00027252 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In1.013 0.16372085 -0.00008372 0.00008347 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.23331630 0.00011417 -0.00012888 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.19245625 0.00004911 -0.00003649 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.26205170 -0.00006686 0.00006643 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24365738 0.00005831 -0.00007945 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.27021344 -0.00016847 0.00019553 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29847403 -0.00004192 0.00004102 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.13334688 0.00040523 -0.00031616 -0.00000013 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.20294232 -0.00054655 0.00055967 -0.00000031 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.16208228 0.00046505 -0.00042047 -0.00000020 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.23167772 0.00044983 -0.00049436 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.21328341 -0.00010246 0.00010180 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In1.015 0.22732285 0.00009733 -0.00010628 -0.00000001 VJAIM 2 Mu2.0002 Se2.017 In1.016 In1.015 0.29691829 -0.00000032 -0.00001688 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25558344 0.00022277 -0.00026425 -0.00000006 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26331268 0.00013486 -0.00016294 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26569342 0.00021402 -0.00025848 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28830960 -0.00021485 0.00026919 -0.00000006 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24092380 -0.00002650 0.00003144 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.26965920 -0.00008284 0.00008679 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.23390105 -0.00010503 0.00011999 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.26263646 -0.00006107 0.00008845 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.16079089 -0.00017479 0.00015574 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.23038634 -0.00023448 0.00025401 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In1.013 0.28548985 -0.00039588 0.00051243 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29321909 -0.00026690 0.00035023 -0.00000009 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29559984 0.00024114 -0.00030384 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.12036270 0.00014291 -0.00010583 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.18995815 -0.00033912 0.00033949 -0.00000012 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14909810 0.00031448 -0.00027553 -0.00000009 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.21869355 0.00030609 -0.00033164 -0.00000010 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.20029923 -0.00014142 0.00015357 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.014 0.26989468 0.00038060 -0.00045297 -0.00000017 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22685529 -0.00000354 0.00000179 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.014 0.29645073 -0.00031506 0.00039701 -0.00000013 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25511588 -0.00036599 0.00045295 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In1.015 0.24259927 0.00038058 -0.00045105 -0.00000017 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.25032851 0.00013980 -0.00017100 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25270925 -0.00032498 0.00038873 -0.00000013 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27532543 -0.00029181 0.00035440 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29655810 -0.00047521 0.00060999 -0.00000029 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07864099 -0.00019003 0.00009317 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.14823643 0.00019508 -0.00016130 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10737639 -0.00031301 0.00020512 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.17697183 -0.00010020 0.00008463 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15857752 0.00011633 -0.00010335 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.22817296 -0.00068073 0.00074687 -0.00000051 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18513358 -0.00001535 0.00001662 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.25472902 0.00025649 -0.00029797 -0.00000008 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.21339416 0.00038697 -0.00042129 -0.00000016 VJAIM 2 Mu2.0002 Se2.018 In1.017 In1.016 0.28298961 -0.00044763 0.00054238 -0.00000024 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.22112341 0.00015307 -0.00017298 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In1.017 In1.016 0.29071885 -0.00048894 0.00058536 -0.00000029 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22350415 -0.00024351 0.00027578 -0.00000007 VJAIM 2 Mu2.0002 Se2.020 In1.017 In1.016 0.29309959 0.00063649 -0.00077365 -0.00000049 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24612033 -0.00029074 0.00033455 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26735300 -0.00040581 0.00049859 -0.00000020 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27512024 -0.00039715 0.00047979 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.25543752 -0.00083261 0.00099292 -0.00000083 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.28417292 -0.00048215 0.00062963 -0.00000030 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23790294 -0.00062995 0.00074313 -0.00000047 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26663834 -0.00035683 0.00046181 -0.00000016 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18632031 0.00095319 -0.00094141 -0.00000090 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.25591576 -0.00096064 0.00107736 -0.00000103 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21505571 0.00025802 -0.00024417 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.28465116 -0.00034188 0.00041387 -0.00000014 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26625684 0.00038874 -0.00052678 -0.00000020 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29281290 0.00049035 -0.00066110 -0.00000032 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27878863 -0.00000400 0.00004759 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.20313303 -0.00054286 0.00059401 -0.00000032 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.27272848 0.00075623 -0.00089349 -0.00000068 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.23186843 -0.00042478 0.00051324 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.28306956 -0.00008197 0.00002006 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.15155040 0.00064516 -0.00056648 -0.00000037 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.22114585 -0.00076134 0.00080622 -0.00000061 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.18028580 -0.00014488 0.00016719 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.24988125 0.00026529 -0.00030374 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.23148693 0.00021062 -0.00028075 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25804299 0.00011565 -0.00015457 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28630358 -0.00077525 0.00099561 -0.00000077 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29403282 -0.00028944 0.00036955 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29641356 -0.00025521 0.00030925 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.13401583 -0.00010068 0.00007163 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.20361127 0.00008886 -0.00008406 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.16275123 -0.00012215 0.00008812 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.23234667 0.00019760 -0.00024207 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.21395236 -0.00020893 0.00023487 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.28354780 0.00011578 -0.00014932 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.24050841 -0.00024160 0.00027393 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.26876900 0.00002279 -0.00004245 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.27649824 0.00025362 -0.00032200 -0.00000008 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.27887898 0.00057921 -0.00071121 -0.00000041 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25893539 0.00083171 -0.00103109 -0.00000086 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28767079 -0.00064208 0.00081215 -0.00000052 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.18327978 -0.00030338 0.00033857 -0.00000010 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.25287523 -0.00042021 0.00043454 -0.00000018 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.21201519 -0.00000365 -0.00000917 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.28161063 0.00014618 -0.00014580 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.26321632 -0.00032005 0.00036302 -0.00000012 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28977237 0.00011955 -0.00012764 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.13169716 -0.00106531 0.00083692 -0.00000089 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.20129260 0.00145305 -0.00149674 -0.00000217 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.16043256 -0.00074277 0.00067014 -0.00000050 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.23002800 -0.00073240 0.00081155 -0.00000059 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.21163369 0.00027628 -0.00030529 -0.00000008 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.28122913 -0.00150501 0.00184195 -0.00000277 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23818974 -0.00056088 0.00065732 -0.00000037 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26645033 0.00141448 -0.00174419 -0.00000247 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27417957 0.00088817 -0.00112790 -0.00000100 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27656031 -0.00027791 0.00034926 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29917650 -0.00059481 0.00073006 -0.00000043 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.11416258 0.00065027 -0.00043716 -0.00000028 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.18375802 -0.00006113 0.00007252 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14289798 0.00005805 -0.00006378 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.21249343 0.00004328 -0.00005290 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.19409911 0.00009354 -0.00010590 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.26369456 0.00018765 -0.00024045 -0.00000005 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22065517 0.00043939 -0.00047358 -0.00000021 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.007 0.29025061 -0.00007658 0.00010568 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.24891576 -0.00046556 0.00053416 -0.00000025 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.25664500 -0.00034428 0.00041985 -0.00000014 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.25902574 0.00051464 -0.00061757 -0.00000032 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28164192 -0.00004299 0.00002190 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.07939267 0.00018669 -0.00008339 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.14898811 0.00023699 -0.00019688 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.10812807 -0.00024063 0.00015448 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.17772352 -0.00011477 0.00010754 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.15932920 0.00021927 -0.00021524 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.22892465 -0.00024085 0.00026750 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.18588526 0.00018208 -0.00016549 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.25548070 0.00014909 -0.00017864 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21414585 0.00023222 -0.00028643 -0.00000007 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.28374129 -0.00027850 0.00033449 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22187509 -0.00017347 0.00018509 -0.00000003 VJAIM 2 Mu2.0002 Se2.019 In2.009 In2.008 0.29147053 -0.00034820 0.00042362 -0.00000015 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.22425583 -0.00035524 0.00041657 -0.00000015 VJAIM 2 Mu2.0002 Se2.020 In2.009 In2.008 0.29385127 0.00023199 -0.00028448 -0.00000007 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.24687201 -0.00034312 0.00038405 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.26810468 0.00076029 -0.00092258 -0.00000070 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.27587192 0.00019472 -0.00020398 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9972 1.9967 1.9948 1.9914 1.9903 1.9900 1.9891 1.9890 1.9875 1.9873 1 FE1 1s 0.0229 0.4149 0.0046 0.0213 0.0062 0.0895 0.0075 0.0344 -0.0093 0.0596 2 FE1 1s 0.0402 0.7283 0.0075 0.0363 0.0112 0.1671 0.0128 0.0620 -0.0168 0.1106 3 FE1 1s 0.0249 0.4879 0.0077 0.0437 0.0109 0.1369 0.0156 0.0625 -0.0182 0.1054 4 FE1 1s 0.0124 0.0264 -0.0179 0.0381 -0.0269 -0.0251 -0.0330 -0.0422 0.0072 0.0907 5 FE1 1s -0.0001 0.0069 0.1299 -0.0971 0.0856 -0.1301 0.0838 0.0763 -0.0331 -0.2322 6 FE1 1s 0.0069 -0.0084 0.0024 0.0137 0.0259 0.0301 0.0017 -0.0223 -0.0360 0.0589 7 FE1 2px 0.0000 0.0000 -0.0006 0.0014 0.0648 -0.0050 0.0278 -0.0142 0.0488 -0.0157 8 FE1 2px -0.0003 0.0001 -0.0039 0.0094 0.4257 -0.0328 0.1834 -0.0935 0.3247 -0.1043 9 FE1 2px -0.0008 -0.0003 -0.0058 0.0070 0.2210 -0.0166 0.0904 -0.0459 0.1915 -0.0538 10 FE1 2px 0.0108 -0.0005 0.0502 -0.0005 0.0259 -0.0021 0.0004 -0.0037 0.0085 0.0078 11 FE1 2px -0.0112 0.0049 -0.0507 -0.0148 0.1227 -0.0105 0.0739 -0.0320 -0.1476 -0.0166 12 FE1 2pz -0.0007 0.0009 0.0001 -0.0973 -0.0019 -0.0100 0.0003 0.0058 -0.0052 0.0432 13 FE1 2pz -0.0042 0.0060 0.0008 -0.6423 -0.0130 -0.0664 0.0022 0.0386 -0.0351 0.2890 14 FE1 2pz -0.0024 -0.0025 0.0012 -0.3412 -0.0060 -0.0131 0.0014 0.0277 -0.0247 0.1913 15 FE1 2pz -0.0118 0.0321 0.0052 -0.1006 0.0028 -0.1181 0.0250 0.0108 0.0340 -0.2565 16 FE1 2pz -0.0055 0.0322 -0.0255 -0.0499 -0.0584 -0.0843 -0.0283 -0.0203 0.0781 -0.1508 17 FE1 3d0 0.0117 -0.0055 0.0162 -0.0011 0.0033 -0.0486 0.0177 0.0305 0.0061 -0.0076 18 FE1 3d0 0.0062 0.0015 0.0070 0.0010 0.0039 -0.0156 0.0070 0.0099 -0.0023 0.0065 19 FE1 3d0 0.0147 -0.0126 -0.0311 0.0339 -0.0546 0.0675 -0.0659 -0.0609 0.0354 0.1337 20 FE1 3d1+ -0.0010 0.0005 -0.0014 -0.0016 0.0115 0.0032 0.0178 -0.0109 -0.0334 -0.0043 21 FE1 3d1+ -0.0013 0.0004 -0.0042 -0.0024 0.0265 0.0002 0.0229 -0.0119 -0.0431 -0.0038 22 FE1 3d1+ -0.0180 -0.0008 -0.0877 -0.0028 0.1467 0.0055 0.0836 -0.0227 -0.1817 0.0137 23 FE1 3d2+ 0.0019 -0.0002 0.0069 0.0007 -0.0129 -0.0011 -0.0115 0.0049 0.0284 0.0022 24 FE1 3d2+ 0.0020 -0.0002 0.0097 0.0007 -0.0227 -0.0006 -0.0152 0.0065 0.0352 0.0004 25 FE1 3d2+ -0.0171 -0.0028 -0.0906 0.0104 -0.0137 0.0143 -0.0061 0.0144 0.0052 0.0150 26 FE1 4f0 -0.0001 -0.0002 0.0000 -0.0023 0.0001 -0.0003 0.0000 -0.0002 -0.0010 0.0013 27 FE1 4f1+ -0.0001 -0.0001 -0.0005 0.0006 -0.0027 0.0004 -0.0017 0.0009 -0.0017 0.0007 28 FE1 4f2+ 0.0000 0.0001 0.0000 -0.0002 -0.0009 -0.0002 0.0001 -0.0001 0.0001 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0002 0.0000 -0.0002 -0.0002 0.0005 30 FE2 1s 0.4150 -0.0267 -0.0781 -0.0165 0.0027 0.0274 0.0245 0.0667 0.0070 -0.0436 31 FE2 1s 0.7393 -0.0475 -0.1368 -0.0327 0.0051 0.0528 0.0471 0.1264 0.0151 -0.0890 32 FE2 1s 0.4693 -0.0326 -0.0878 -0.0179 0.0036 0.0391 0.0420 0.1099 0.0089 -0.0526 33 FE2 1s 0.0324 0.0090 -0.0005 0.0131 0.0103 -0.1035 -0.0101 -0.0557 -0.0192 -0.0035 34 FE2 1s -0.0098 -0.0087 -0.1280 0.0751 -0.0971 0.1260 -0.0884 -0.0790 0.0540 0.1844 35 FE2 1s -0.0024 0.0116 -0.0058 -0.0223 -0.0188 -0.0353 -0.0058 0.0012 0.0286 -0.0667 36 FE2 2px 0.0011 -0.0001 0.0099 0.0003 0.0201 -0.0049 -0.0710 0.0274 -0.0509 -0.0300 37 FE2 2px 0.0072 -0.0007 0.0632 0.0017 0.1327 -0.0327 -0.4707 0.1816 -0.3391 -0.2002 38 FE2 2px -0.0010 0.0001 0.0111 0.0010 0.0674 -0.0167 -0.2466 0.0967 -0.1678 -0.1015 39 FE2 2px 0.0009 -0.0001 0.0148 -0.0017 0.0489 -0.0059 -0.0114 0.0049 -0.0305 0.0072 40 FE2 2px 0.0480 -0.0042 0.2322 0.0008 -0.0115 -0.0046 -0.0244 -0.0085 0.0499 0.0158 41 FE2 2pz -0.0002 0.0006 0.0033 0.0091 -0.0023 -0.0461 0.0321 0.0716 -0.0056 0.0168 42 FE2 2pz -0.0012 0.0036 0.0216 0.0595 -0.0149 -0.3042 0.2122 0.4744 -0.0374 0.1123 43 FE2 2pz 0.0026 0.0013 0.0091 0.0351 -0.0072 -0.1566 0.1019 0.2273 -0.0229 0.0734 44 FE2 2pz -0.0288 0.0181 0.0081 -0.0205 0.0003 -0.1108 0.0671 0.1203 0.0224 -0.1711 45 FE2 2pz -0.0206 0.0074 -0.0124 -0.0038 -0.0213 -0.0176 0.0207 0.0668 0.0296 -0.0572 46 FE2 3d0 0.0024 0.0021 0.0014 0.0061 0.0003 -0.0019 -0.0013 -0.0042 -0.0012 0.0078 47 FE2 3d0 0.0020 0.0030 -0.0019 0.0027 -0.0016 -0.0087 -0.0026 -0.0074 0.0024 -0.0097 48 FE2 3d0 -0.0124 0.0199 0.0509 -0.0481 0.0215 -0.0794 0.0406 0.0331 0.0061 -0.1512 49 FE2 3d1+ -0.0260 0.0026 -0.1233 -0.0004 0.0067 -0.0004 -0.0176 0.0150 -0.0072 -0.0075 50 FE2 3d1+ -0.0239 0.0024 -0.1142 -0.0008 0.0054 0.0002 -0.0094 0.0103 -0.0077 -0.0067 51 FE2 3d1+ -0.0459 0.0033 -0.2187 -0.0019 0.0490 0.0032 0.0418 0.0063 -0.0888 -0.0129 52 FE2 3d2+ -0.0175 0.0016 -0.0838 -0.0004 0.0013 0.0003 -0.0101 0.0098 -0.0104 -0.0060 53 FE2 3d2+ -0.0161 0.0015 -0.0762 -0.0004 0.0036 0.0005 -0.0029 0.0071 -0.0116 -0.0052 54 FE2 3d2+ -0.0083 0.0025 -0.0495 0.0009 -0.0708 -0.0007 -0.0488 0.0075 0.0751 -0.0085 55 FE2 4f0 0.0000 0.0000 -0.0007 0.0001 0.0000 0.0001 0.0000 0.0006 -0.0002 -0.0002 56 FE2 4f1+ 0.0002 0.0000 0.0007 0.0001 0.0004 -0.0003 0.0001 0.0003 0.0006 0.0006 57 FE2 4f2+ 0.0001 0.0000 0.0002 0.0000 0.0005 0.0002 -0.0009 -0.0005 0.0004 0.0004 58 FE2 4f3+ -0.0001 0.0000 -0.0001 0.0001 0.0000 -0.0006 0.0000 0.0001 0.0000 0.0001 59 H1 1s 0.0047 -0.0001 0.0137 0.0053 0.0225 -0.0419 -0.0457 -0.0102 0.0454 0.0510 60 H1 1s 0.0175 -0.0002 0.0785 -0.0142 0.0456 -0.0085 0.0139 -0.0316 -0.0332 -0.0008 61 H23 1s -0.0044 0.0014 -0.0171 0.0087 -0.0315 -0.0730 0.0175 -0.0718 -0.0591 0.0130 62 H23 1s -0.0132 0.0043 -0.0770 -0.0223 -0.0483 -0.0146 -0.0349 -0.0228 0.0414 -0.0399 63 O1 1s 0.0003 -0.0174 0.0801 -0.0615 -0.1394 0.2049 0.2061 -0.0012 -0.1381 -0.1801 64 O1 1s 0.0091 0.0188 -0.0440 0.0693 0.2064 -0.2435 -0.2287 -0.0063 0.1288 0.2169 65 O1 2px 0.0090 -0.0089 0.0683 -0.0192 -0.0151 0.0105 0.0007 -0.0221 0.0289 0.0243 66 O1 2px -0.0003 -0.0080 0.0300 -0.0115 -0.0387 0.0193 0.0048 -0.0052 0.0332 0.0170 67 O1 2px -0.0166 0.0009 -0.0800 0.0139 -0.0620 -0.0050 -0.0289 0.0257 0.0623 0.0138 68 O1 2pz 0.0224 0.0075 0.1235 0.0109 0.0219 -0.0064 0.0408 -0.0358 0.0431 0.0148 69 O1 2pz 0.0139 0.0065 0.0761 0.0068 0.0300 -0.0074 0.0429 -0.0325 0.0179 0.0072 70 O1 2pz 0.0476 -0.0247 0.1117 0.0688 -0.1050 0.1026 -0.1094 -0.0634 0.1146 0.2085 71 O1 3d0 -0.0002 0.0001 -0.0009 -0.0008 -0.0003 0.0019 0.0016 0.0002 -0.0027 -0.0028 72 O1 3d1+ 0.0012 -0.0006 0.0026 0.0002 -0.0016 0.0000 -0.0028 0.0011 0.0009 0.0029 73 O1 3d2+ 0.0008 0.0005 0.0002 0.0026 0.0053 -0.0080 -0.0073 -0.0002 0.0057 0.0072 74 O23 1s -0.0407 -0.0307 -0.0469 -0.1191 0.1802 0.3460 -0.1281 0.2475 0.2011 -0.0914 75 O23 1s 0.0383 0.0361 0.0045 0.1383 -0.2585 -0.4070 0.1355 -0.2820 -0.1986 0.0981 76 O23 2px 0.0138 0.0067 0.0263 0.0191 0.0332 -0.0101 -0.0131 0.0279 0.0090 0.0081 77 O23 2px 0.0079 0.0069 -0.0071 0.0136 0.0080 -0.0152 -0.0153 0.0136 0.0138 -0.0027 78 O23 2px -0.0395 0.0017 -0.2118 0.0016 -0.1367 0.0168 -0.0767 0.0418 0.1345 -0.0252 79 O23 2py 0.0273 0.0110 0.0529 0.0342 -0.0364 -0.0116 0.0357 0.0230 0.0261 0.0112 80 O23 2py 0.0221 0.0128 0.0221 0.0188 -0.0461 -0.0289 0.0257 0.0010 0.0241 -0.0134 81 O23 2py 0.0040 -0.0013 0.0246 -0.0178 0.0365 0.0124 0.0201 -0.0049 -0.0259 -0.0223 82 O23 2pz 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No. 1.9872 1.9850 1.9807 1.9748 1.9725 1.9722 1.9704 1.9680 1.0236 1.0152 1 FE1 1s -0.0254 0.0061 0.0056 -0.0012 -0.0505 0.0039 -0.0009 -0.0246 0.0017 -0.0005 2 FE1 1s -0.0475 0.0054 0.0102 -0.0020 -0.1032 0.0072 -0.0021 -0.0475 0.0038 -0.0013 3 FE1 1s -0.0432 0.0343 0.0017 -0.0038 -0.0753 0.0096 -0.0008 -0.0566 0.0039 -0.0005 4 FE1 1s -0.0522 -0.0334 0.0595 0.0096 0.0939 -0.0403 0.0011 0.1738 -0.0144 -0.0073 5 FE1 1s 0.1665 0.0819 -0.0125 -0.0804 -0.1822 0.1109 0.0202 -0.3735 0.0127 0.0497 6 FE1 1s -0.0068 -0.0433 0.0009 0.0005 0.0003 0.0066 0.0012 0.0178 -0.0035 0.0063 7 FE1 2px -0.0661 0.0001 -0.0002 0.0008 -0.0003 0.0080 0.0145 0.0011 -0.0006 0.0003 8 FE1 2px -0.4398 0.0007 -0.0009 0.0052 -0.0022 0.0551 0.0999 0.0077 -0.0043 0.0020 9 FE1 2px -0.2426 0.0009 -0.0010 0.0022 -0.0015 0.0183 0.0472 0.0021 0.0027 -0.0045 10 FE1 2px 0.0175 -0.0008 -0.0077 0.0316 0.0048 -0.0306 -0.0652 -0.0035 0.0250 0.0148 11 FE1 2px 0.0812 -0.0014 -0.0051 0.0291 -0.0009 0.0116 -0.0042 0.0036 -0.0208 0.0147 12 FE1 2pz -0.0187 0.0133 0.0002 0.0001 0.0161 -0.0006 0.0004 0.0032 0.0004 -0.0002 13 FE1 2pz -0.1249 0.0897 0.0013 0.0007 0.1111 -0.0039 0.0026 0.0224 0.0029 -0.0014 14 FE1 2pz -0.0813 0.0526 0.0017 0.0007 0.0596 -0.0031 0.0008 0.0223 0.0002 0.0002 15 FE1 2pz 0.1081 0.0457 -0.0197 -0.0052 -0.0449 0.0277 0.0011 -0.1559 0.0037 0.0014 16 FE1 2pz 0.0229 -0.0088 -0.0001 0.0137 0.0229 -0.0227 -0.0060 0.0243 0.0031 -0.0174 17 FE1 3d0 0.0114 -0.0309 0.8056 0.0051 -0.0324 -0.0085 0.0110 0.1820 0.0295 -0.0070 18 FE1 3d0 0.0027 -0.0220 0.3181 0.0020 -0.0122 -0.0035 0.0052 0.0791 0.0061 0.0007 19 FE1 3d0 -0.0930 -0.1286 0.0483 0.0190 0.0162 -0.0388 -0.0081 0.1443 0.0040 -0.0165 20 FE1 3d1+ 0.0072 0.0023 -0.0612 0.0141 0.0021 0.0278 0.0515 -0.0126 0.6054 -0.1402 21 FE1 3d1+ 0.0158 0.0002 -0.0258 0.0054 0.0008 0.0252 0.0274 -0.0034 0.1940 -0.0427 22 FE1 3d1+ 0.0817 0.0127 0.0054 0.0014 -0.0026 0.0148 0.0378 -0.0060 -0.0641 0.0247 23 FE1 3d2+ -0.0050 -0.0008 0.0068 0.0238 0.0011 0.0040 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0.0472 0.0195 -0.0271 94 N12 2py -0.2517 0.0647 0.0240 0.0067 0.0392 -0.0458 -0.0225 0.0664 0.0365 -0.0470 95 N12 2pz -0.2057 0.0785 0.0240 -0.0031 0.0235 -0.0228 -0.0117 0.0396 0.0209 -0.0183 96 N12 2pz -0.2380 0.1131 -0.0040 -0.0053 0.0474 -0.0287 -0.0161 0.0552 0.0380 -0.0321 97 N3 1s -0.0142 -0.0131 -0.0012 -0.0024 -0.0036 -0.0072 -0.0038 -0.0070 0.0054 -0.0052 98 N3 2px -0.0378 -0.0350 0.0065 -0.0063 -0.0108 -0.0197 -0.0096 -0.0167 0.0103 -0.0146 99 N3 2px -0.0618 -0.0076 -0.0053 -0.0080 -0.0130 -0.0196 -0.0094 -0.0320 0.0316 -0.0339 100 N3 2pz 0.0825 0.0655 0.0053 0.0119 0.0199 0.0373 0.0195 0.0378 -0.0351 0.0369 101 N3 2pz 0.0990 0.0913 -0.0045 0.0161 0.0317 0.0496 0.0272 0.0469 -0.0636 0.0623 102 N45 1s -0.0026 -0.0843 -0.0032 -0.0159 0.0033 0.0145 -0.0016 0.0153 0.0049 0.0103 103 N45 2px 0.0061 0.2090 0.0093 0.0381 -0.0065 -0.0297 0.0065 -0.0386 -0.0182 -0.0284 104 N45 2px 0.0090 0.1898 0.0145 0.0944 -0.0073 -0.0802 0.0022 -0.0489 -0.0345 -0.0498 105 N45 2py 0.0094 0.3613 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No. 1.0022 0.9890 0.9807 0.0251 0.0217 0.0212 0.0191 0.0180 0.0171 0.0128 1 FE1 1s -0.0020 -0.0001 -0.0008 0.0188 0.1123 -0.0170 0.0014 0.0018 -0.0435 0.0532 2 FE1 1s -0.0032 -0.0006 -0.0026 0.0497 0.2989 -0.0459 0.0028 0.0037 -0.1067 0.1666 3 FE1 1s -0.0107 0.0018 0.0022 0.0229 0.0920 -0.0121 0.0050 0.0057 -0.0739 -0.0379 4 FE1 1s 0.0366 -0.0037 -0.0142 -0.1609 -0.6592 0.1319 -0.0230 -0.0142 0.4094 -0.2157 5 FE1 1s 0.0268 -0.0120 0.0379 1.0166 0.9528 -0.2252 0.0035 -0.0674 -0.4595 -0.2683 6 FE1 1s 0.0069 0.0028 0.0041 0.0111 0.0313 -0.0120 -0.0023 -0.0092 -0.0064 -0.0084 7 FE1 2px 0.0002 0.0008 0.0013 -0.0004 -0.0011 -0.0085 -0.0076 -0.0172 -0.0021 -0.0012 8 FE1 2px 0.0017 0.0060 0.0094 -0.0034 -0.0085 -0.0686 -0.0626 -0.1415 -0.0176 -0.0107 9 FE1 2px 0.0009 -0.0015 -0.0020 0.0025 0.0018 0.0229 0.0039 0.0331 0.0072 0.0059 10 FE1 2px -0.0042 -0.0365 -0.0076 -0.0097 0.0002 0.0203 0.1839 0.3766 0.0395 0.0216 11 FE1 2px -0.0034 0.0299 0.0179 -0.0127 -0.0080 -0.0578 -0.0107 -0.0080 -0.0069 -0.0054 12 FE1 2pz -0.0003 -0.0001 -0.0002 0.0047 -0.0132 0.0013 0.0002 -0.0004 0.0057 -0.0079 13 FE1 2pz -0.0020 -0.0010 -0.0016 0.0370 -0.1088 0.0112 0.0015 -0.0029 0.0475 -0.0673 14 FE1 2pz 0.0016 -0.0007 -0.0006 -0.0165 -0.0017 0.0016 -0.0013 0.0001 -0.0025 0.0349 15 FE1 2pz -0.0439 0.0083 0.0200 0.0916 0.2050 -0.0571 0.0134 0.0107 -0.1790 0.0121 16 FE1 2pz -0.0194 -0.0023 -0.0089 -0.1785 -0.1676 0.0383 0.0032 0.0186 0.0925 0.0967 17 FE1 3d0 0.0641 -0.0238 -0.0598 -0.1585 0.0439 0.0216 0.0268 0.0410 -0.4095 -0.4116 18 FE1 3d0 0.0340 -0.0078 -0.0212 0.1249 -0.0406 -0.0199 -0.0370 -0.0529 0.5518 0.6549 19 FE1 3d0 0.0137 -0.0107 -0.0247 -0.1809 -0.1177 0.0450 -0.0052 0.0156 0.2103 0.1592 20 FE1 3d1+ -0.0006 -0.1414 -0.6074 0.0074 0.0006 0.0628 -0.0439 0.0200 0.0284 0.0322 21 FE1 3d1+ 0.0006 -0.0382 -0.1908 -0.0102 0.0019 -0.0268 0.0643 -0.0061 -0.0377 -0.0536 22 FE1 3d1+ 0.0016 0.0840 0.0375 0.0258 0.0043 0.0074 -0.1048 -0.1858 -0.0182 -0.0097 23 FE1 3d2+ -0.0004 0.6124 -0.1291 0.0031 0.0088 0.0798 -0.0195 -0.0334 -0.0049 -0.0056 24 FE1 3d2+ -0.0002 0.1785 -0.0411 -0.0032 -0.0069 -0.0599 -0.0055 0.0113 0.0062 0.0120 25 FE1 3d2+ -0.0014 0.0061 -0.0367 0.0181 0.0029 0.0312 0.0345 0.0544 -0.0069 -0.0295 26 FE1 4f0 0.0005 0.0000 0.0000 -0.0071 0.0071 -0.0003 -0.0005 -0.0002 -0.0024 0.0061 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 0.0002 0.0024 -0.0021 -0.0059 -0.0005 -0.0003 28 FE1 4f2+ 0.0000 0.0003 0.0002 0.0002 0.0005 0.0049 -0.0005 0.0012 0.0002 -0.0001 29 FE1 4f3+ 0.0002 0.0001 -0.0001 -0.0018 -0.0003 0.0002 -0.0001 -0.0001 0.0008 -0.0019 30 FE2 1s 0.0023 0.0009 -0.0006 -0.1403 0.0179 0.0074 -0.0025 0.0006 -0.0055 0.0740 31 FE2 1s 0.0045 0.0019 -0.0010 -0.3785 0.0465 0.0213 -0.0065 0.0025 -0.0200 0.2075 32 FE2 1s 0.0077 0.0009 -0.0029 -0.1212 0.0168 0.0024 -0.0031 -0.0033 0.0216 0.0616 33 FE2 1s -0.0540 0.0012 0.0231 1.3048 -0.0629 -0.0845 0.0285 0.0073 -0.1281 -0.8543 34 FE2 1s -0.0249 0.0084 -0.0425 -1.3163 -0.8673 0.2182 -0.0034 0.0679 0.4386 0.5464 35 FE2 1s -0.0055 -0.0005 -0.0029 -0.0001 -0.0227 0.0157 0.0010 0.0095 -0.0047 -0.0096 36 FE2 2px 0.0001 -0.0016 0.0012 -0.0008 -0.0021 -0.0169 0.0057 0.0209 0.0016 -0.0003 37 FE2 2px 0.0006 -0.0118 0.0088 -0.0067 -0.0172 -0.1361 0.0456 0.1712 0.0133 -0.0023 38 FE2 2px -0.0005 0.0045 -0.0032 0.0007 0.0042 0.0390 -0.0181 -0.0457 -0.0033 0.0016 39 FE2 2px 0.0033 0.0440 -0.0016 0.0307 0.0487 0.3266 -0.1085 -0.5190 -0.0420 0.0063 40 FE2 2px -0.0026 -0.0485 0.0188 -0.0036 -0.0052 -0.0436 0.0209 0.0061 0.0041 0.0049 41 FE2 2pz -0.0004 0.0001 0.0002 -0.0096 0.0118 -0.0005 0.0005 0.0015 -0.0150 -0.0132 42 FE2 2pz -0.0033 0.0004 0.0013 -0.0781 0.0946 -0.0039 0.0041 0.0118 -0.1214 -0.1090 43 FE2 2pz 0.0058 -0.0005 -0.0013 -0.0143 -0.0237 0.0030 -0.0036 -0.0063 0.0634 0.0855 44 FE2 2pz -0.0509 0.0080 0.0169 0.3748 -0.1788 -0.0338 0.0103 -0.0134 0.0864 -0.0427 45 FE2 2pz -0.0093 0.0033 -0.0066 -0.1752 -0.1688 0.0620 -0.0014 0.0245 0.0464 0.0378 46 FE2 3d0 -0.8482 0.0924 0.1879 0.0327 0.1014 -0.0081 0.0062 0.0073 -0.1293 -0.0398 47 FE2 3d0 -0.2135 0.0249 0.0495 -0.0144 -0.0713 0.0068 -0.0035 -0.0031 0.0876 -0.0148 48 FE2 3d0 -0.0054 -0.0102 0.0256 0.0949 -0.0495 -0.0967 0.0046 -0.0330 0.0734 0.0044 49 FE2 3d1+ 0.1655 -0.3410 0.5284 -0.0069 -0.0098 -0.0738 0.0197 -0.0042 -0.0031 -0.0008 50 FE2 3d1+ 0.0364 -0.0596 0.1153 0.0062 0.0097 0.0618 -0.0273 -0.0008 0.0015 0.0003 51 FE2 3d1+ -0.0059 0.0898 -0.0246 0.0403 0.0346 0.1755 -0.0494 -0.1651 -0.0202 -0.0116 52 FE2 3d2+ -0.2570 -0.5342 -0.3005 0.0066 0.0115 0.0751 0.0164 0.1066 0.0125 0.0021 53 FE2 3d2+ -0.0567 -0.1080 -0.0726 -0.0056 -0.0110 -0.0733 -0.0159 -0.1029 -0.0124 -0.0027 54 FE2 3d2+ 0.0095 0.0160 -0.0250 -0.0263 -0.0122 0.0010 -0.0172 -0.1725 -0.0064 0.0115 55 FE2 4f0 0.0009 0.0000 -0.0004 -0.0003 -0.0048 0.0008 -0.0005 -0.0008 0.0070 0.0074 56 FE2 4f1+ -0.0002 0.0000 -0.0004 -0.0001 -0.0001 0.0008 0.0015 0.0049 0.0010 0.0011 57 FE2 4f2+ 0.0003 0.0008 0.0002 -0.0004 -0.0006 -0.0050 0.0003 -0.0020 -0.0004 -0.0002 58 FE2 4f3+ -0.0003 0.0000 0.0001 0.0013 0.0026 -0.0003 0.0000 -0.0001 -0.0009 -0.0022 59 H1 1s -0.0070 -0.0053 0.0254 -0.0056 0.0619 -0.0394 -0.3257 0.0986 0.2107 -0.1215 60 H1 1s -0.0026 -0.0074 0.0354 -0.0998 0.1370 -0.0929 -0.3943 0.1256 0.1484 -0.0687 61 H23 1s -0.0189 0.0086 -0.0206 -0.0224 0.1431 0.0024 0.2872 -0.1447 0.4546 -0.2444 62 H23 1s -0.0013 0.0075 -0.0338 -0.1807 0.3320 0.0399 0.3590 -0.1596 0.3296 -0.1368 63 O1 1s -0.0038 -0.0058 0.0367 0.1267 -0.1108 0.1135 -0.2135 0.0498 0.2176 -0.3138 64 O1 1s 0.0105 -0.0025 -0.0490 -0.0588 -0.0059 -0.0687 0.1613 0.0038 -0.0928 -0.0681 65 O1 2px -0.0140 -0.0163 0.0554 0.2246 -0.3605 0.2580 0.6223 -0.2051 -0.1735 0.1610 66 O1 2px -0.0164 -0.0108 0.0597 0.0231 0.0239 -0.0553 -0.1252 0.0248 0.0742 -0.0559 67 O1 2px -0.0008 0.0050 0.0032 0.0763 -0.0320 -0.0166 -0.0130 0.0089 0.0621 -0.0189 68 O1 2pz 0.0313 -0.1168 -0.0187 0.3655 0.2625 0.0413 -0.2415 -0.6332 -0.1154 0.0388 69 O1 2pz 0.0256 -0.1036 -0.0218 -0.0928 -0.1167 0.0035 0.1411 0.3440 0.0644 -0.0398 70 O1 2pz 0.0138 -0.0658 -0.0271 -0.3790 -0.2692 0.0597 0.0972 0.1480 0.1593 0.1039 71 O1 3d0 0.0002 0.0013 -0.0021 -0.0054 0.0110 -0.0037 0.0239 -0.0188 -0.0436 -0.0244 72 O1 3d1+ 0.0004 -0.0033 -0.0010 0.0095 0.0000 0.0014 0.0049 0.0059 0.0069 0.0063 73 O1 3d2+ -0.0006 -0.0005 0.0026 0.0146 -0.0147 -0.0031 -0.0434 0.0090 0.0582 -0.0124 74 O23 1s -0.0083 0.0059 -0.0347 0.2339 -0.2557 -0.0856 0.1963 -0.0869 0.4536 -0.6677 75 O23 1s 0.0167 0.0020 0.0444 -0.0871 0.0079 0.0758 -0.1378 0.0219 -0.1951 -0.1265 76 O23 2px -0.0161 -0.0041 -0.0768 -0.2865 0.2866 -0.8976 0.4413 -0.3656 0.1837 -0.1440 77 O23 2px -0.0093 0.0047 -0.0693 0.0074 0.0377 0.5573 -0.1795 0.1913 -0.0588 0.0525 78 O23 2px 0.0103 0.0254 -0.0625 -0.0189 0.0836 0.3077 -0.0799 0.0661 -0.0593 0.0129 79 O23 2py 0.0505 -0.0226 0.0972 -0.3460 0.7888 0.6695 0.3979 -0.0661 0.3927 -0.2393 80 O23 2py 0.0519 -0.0163 0.0967 -0.0452 -0.0933 -0.3568 -0.0248 -0.0679 -0.1514 0.1000 81 O23 2py 0.0084 0.0008 0.0383 -0.1165 0.0436 -0.1596 0.0295 -0.0167 -0.1042 0.0491 82 O23 2pz 0.0913 0.1037 -0.0144 0.7248 0.5005 -0.2146 0.2565 0.6263 -0.0488 0.1163 83 O23 2pz 0.0758 0.0933 -0.0078 -0.1957 -0.2364 0.0846 -0.1487 -0.3392 0.0391 -0.0817 84 O23 2pz 0.0153 0.0703 -0.0322 -0.7122 -0.5392 0.1637 -0.1078 -0.0894 0.2534 0.1415 85 O23 3d2- -0.0012 0.0005 -0.0007 0.0255 -0.0228 0.0107 0.0373 -0.0222 0.1047 -0.0230 86 O23 3d1- -0.0008 -0.0020 -0.0010 -0.0157 0.0035 0.0127 0.0016 0.0000 -0.0114 -0.0144 87 O23 3d0 0.0009 -0.0015 0.0021 -0.0080 0.0234 0.0024 -0.0176 0.0287 -0.0838 -0.0461 88 O23 3d1+ -0.0004 -0.0026 0.0006 -0.0121 -0.0021 -0.0116 0.0088 0.0148 -0.0045 -0.0053 89 O23 3d2+ 0.0012 -0.0009 0.0028 -0.0132 0.0152 0.0190 -0.0076 0.0055 -0.0586 0.0181 90 N12 1s -0.0023 0.0066 0.0062 0.0130 0.0321 -0.0158 -0.0010 -0.0128 -0.0176 0.0224 91 N12 2px 0.0050 -0.0167 -0.0233 -0.0309 -0.0746 0.0298 0.0143 0.0431 0.0320 -0.0589 92 N12 2px 0.0046 -0.0570 -0.0365 -0.0526 -0.0706 0.0227 0.0055 0.0205 0.0474 0.0099 93 N12 2py 0.0088 -0.0365 -0.0283 -0.0527 -0.1286 0.0613 0.0063 0.0442 0.0559 -0.0985 94 N12 2py 0.0074 -0.0414 -0.0570 -0.0678 -0.1127 0.0475 0.0408 0.0533 0.0749 0.0034 95 N12 2pz 0.0085 -0.0260 -0.0280 -0.0296 -0.0982 0.0370 0.0044 0.0308 0.0877 -0.0252 96 N12 2pz 0.0120 -0.0508 -0.0405 -0.0624 -0.1296 0.0508 0.0396 0.0647 0.0239 -0.0608 97 N3 1s -0.0018 -0.0072 -0.0060 0.0074 0.0182 0.0087 0.0023 0.0149 -0.0041 0.0178 98 N3 2px -0.0040 -0.0194 -0.0125 0.0197 0.0421 0.0206 0.0031 0.0339 0.0080 0.0604 99 N3 2px -0.0032 -0.0395 -0.0346 0.0383 0.0506 0.0093 0.0293 0.0366 -0.0280 -0.0101 100 N3 2pz 0.0094 0.0459 0.0384 -0.0331 -0.0899 -0.0383 -0.0191 -0.0745 0.0284 -0.0730 101 N3 2pz 0.0111 0.0829 0.0625 -0.0400 -0.0928 -0.0374 -0.0547 -0.0946 -0.0045 -0.0424 102 N45 1s 0.0037 -0.0119 0.0052 -0.0518 -0.0143 -0.0129 0.0053 0.0126 0.0176 0.0630 103 N45 2px -0.0084 0.0334 -0.0172 0.1162 0.0245 0.0251 -0.0161 -0.0539 -0.0341 -0.1247 104 N45 2px -0.0082 0.0682 -0.0201 0.1042 0.0258 0.0306 0.0029 0.0414 -0.0096 -0.0443 105 N45 2py -0.0115 0.0586 -0.0242 0.2026 0.0441 0.0483 -0.0143 -0.0398 -0.0542 -0.2172 106 N45 2py -0.0107 0.0585 -0.0283 0.1452 0.0220 -0.0032 -0.0119 -0.1010 -0.0239 -0.0682 107 N45 2pz 0.0174 -0.0478 0.0205 -0.1495 -0.0275 -0.0278 0.0116 0.0403 0.0372 0.1758 108 N45 2pz 0.0099 -0.0764 0.0353 -0.2798 -0.1131 -0.1132 0.0198 0.0394 0.1038 0.1356 109 N6 1s 0.0015 0.0117 -0.0067 -0.0240 -0.0035 0.0201 -0.0081 -0.0161 0.0068 0.0313 110 N6 2px 0.0061 0.0651 -0.0353 -0.1084 -0.0102 0.0858 -0.0320 -0.0714 0.0234 0.1238 111 N6 2px 0.0084 0.0912 -0.0518 -0.0943 -0.0112 0.0656 -0.0148 -0.0601 0.0087 0.0451 112 N6 2pz 0.0070 0.0446 -0.0271 -0.0694 -0.0051 0.0482 -0.0188 -0.0474 0.0124 0.0878 113 N6 2pz 0.0041 0.0668 -0.0298 -0.1098 -0.0301 0.0744 -0.0209 -0.0617 0.0385 0.0609 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0063 0.0060 0.0056 0.0055 0.0049 0.0042 1 FE1 1s -0.0337 0.0657 -0.0882 -0.0014 -0.0010 -0.0064 -0.1412 0.0265 0.0015 0.0703 2 FE1 1s -0.1068 0.2072 -0.2727 -0.0035 -0.0019 -0.0226 -0.4827 0.0924 0.0099 0.2789 3 FE1 1s 0.0155 -0.0241 0.0116 -0.0019 -0.0045 0.0101 0.1373 -0.0332 -0.0212 -0.2137 4 FE1 1s 0.3300 -0.7271 0.7594 -0.0307 0.0097 0.0365 1.4814 -0.2669 0.0723 -0.2428 5 FE1 1s 0.0133 0.0244 -1.5096 0.1009 0.4479 -0.0833 1.8982 -0.0609 0.1996 1.3280 6 FE1 1s 0.0359 -0.0657 -0.0782 0.0017 0.0230 -0.0096 0.2070 -0.0218 0.0191 0.1051 7 FE1 2px -0.0306 -0.0145 0.0000 0.0074 0.0356 0.0272 -0.0031 0.0047 0.0473 -0.0073 8 FE1 2px -0.2707 -0.1286 0.0006 0.0674 0.3328 0.2543 -0.0291 0.0480 0.4577 -0.0742 9 FE1 2px 0.1584 0.0727 0.0035 -0.0543 -0.2565 -0.2104 0.0261 -0.0352 -0.4317 0.0748 10 FE1 2px 0.3121 0.1437 -0.0261 0.0238 -0.6629 -0.3350 0.0423 0.0152 -0.5852 0.1282 11 FE1 2px 0.0459 0.0166 -0.0148 0.0900 0.0463 -0.1824 0.0152 0.0982 -0.1418 -0.0411 12 FE1 2pz -0.0172 0.0349 -0.0453 -0.0009 0.0042 -0.0037 0.0363 -0.0028 0.0038 0.0363 13 FE1 2pz -0.1513 0.3080 -0.4051 -0.0080 0.0396 -0.0354 0.3432 -0.0257 0.0376 0.3749 14 FE1 2pz 0.1042 -0.2156 0.3014 0.0078 -0.0316 0.0286 -0.3037 0.0251 -0.0263 -0.3243 15 FE1 2pz 0.1046 -0.1399 0.4769 0.0026 -0.1407 0.0593 -1.1991 0.1282 -0.1651 -0.7674 16 FE1 2pz -0.0841 0.1700 0.3467 -0.0040 -0.0924 0.0169 -0.5525 0.0351 -0.0596 -0.3758 17 FE1 3d0 -0.0606 0.1662 0.0136 0.0236 0.0052 -0.0173 -0.0402 0.0062 -0.0306 -0.2284 18 FE1 3d0 0.1247 -0.3299 0.0090 -0.0362 -0.0007 0.0247 0.1319 -0.0182 0.0954 0.6867 19 FE1 3d0 -0.0257 0.0018 -0.0545 -0.0684 -0.1085 0.0295 0.2474 -0.1062 -0.0081 0.1383 20 FE1 3d1+ 0.1070 0.0109 -0.0067 0.3427 0.2714 -0.3112 -0.0192 -0.0040 0.1391 -0.0329 21 FE1 3d1+ -0.1558 -0.0068 0.0144 -0.6064 -0.5573 0.6474 0.0199 -0.1089 -0.2438 0.0787 22 FE1 3d1+ -0.0404 -0.0590 0.0527 -0.0567 0.3353 0.0140 0.0123 0.0838 0.1151 -0.0610 23 FE1 3d2+ -0.1592 -0.0704 -0.0177 0.1875 -0.2967 -0.0550 -0.0334 -0.3475 0.0870 -0.0101 24 FE1 3d2+ 0.2122 0.0879 0.0239 -0.2575 0.5633 0.0201 0.0690 0.7144 -0.1706 0.0066 25 FE1 3d2+ 0.0560 0.0160 0.0273 -0.1219 0.0379 -0.0200 0.0320 0.0955 -0.0592 -0.0405 26 FE1 4f0 0.0115 -0.0258 0.0322 0.0022 -0.0014 -0.0006 -0.0127 0.0009 0.0126 0.0889 27 FE1 4f1+ -0.0005 0.0035 -0.0052 0.0134 0.0070 0.0214 0.0013 -0.0069 -0.0190 0.0095 28 FE1 4f2+ -0.0045 -0.0034 0.0012 -0.0022 -0.0028 0.0021 0.0019 0.0123 0.0013 -0.0032 29 FE1 4f3+ 0.0019 -0.0037 0.0006 -0.0005 -0.0004 -0.0005 -0.0062 0.0014 0.0017 0.0180 30 FE2 1s -0.0362 0.0696 0.0485 0.0061 0.0090 0.0025 0.1296 -0.0156 0.0019 0.0254 31 FE2 1s -0.1207 0.2346 0.1482 0.0209 0.0305 0.0090 0.4490 -0.0533 0.0039 0.0821 32 FE2 1s 0.0359 -0.0772 0.0098 -0.0065 -0.0079 -0.0040 -0.1396 0.0139 0.0091 0.0044 33 FE2 1s 0.3641 -0.6833 -0.5238 -0.0437 -0.0683 -0.0144 -1.3894 0.1927 -0.0507 -0.4518 34 FE2 1s -0.3206 0.6092 1.4696 -0.0598 -0.4131 0.0770 -1.8886 0.0995 -0.1999 -0.9992 35 FE2 1s -0.0002 -0.0120 0.0853 -0.0070 -0.0211 0.0082 -0.2039 0.0192 -0.0177 -0.1205 36 FE2 2px -0.0274 -0.0150 -0.0005 0.0261 -0.0156 -0.0122 0.0071 0.0390 -0.0264 0.0030 37 FE2 2px -0.2382 -0.1305 -0.0045 0.2357 -0.1427 -0.1113 0.0662 0.3633 -0.2465 0.0283 38 FE2 2px 0.1465 0.0811 0.0025 -0.1786 0.1079 0.0918 -0.0578 -0.3154 0.2425 -0.0296 39 FE2 2px 0.3586 0.2078 0.0374 -0.4184 0.4303 0.2210 -0.0938 -0.4828 0.3676 -0.0349 40 FE2 2px 0.1007 0.0442 -0.0195 0.0543 0.0174 0.2053 -0.0203 -0.0968 0.1503 -0.0140 41 FE2 2pz 0.0177 -0.0378 -0.0295 -0.0033 0.0027 -0.0012 0.0325 -0.0052 0.0045 0.0245 42 FE2 2pz 0.1529 -0.3268 -0.2578 -0.0293 0.0243 -0.0107 0.2986 -0.0474 0.0431 0.2405 43 FE2 2pz -0.0945 0.2011 0.1807 0.0220 -0.0178 0.0091 -0.2546 0.0418 -0.0341 -0.2071 44 FE2 2pz -0.2443 0.5881 0.4585 0.0512 -0.0989 0.0126 -1.2072 0.1587 -0.1471 -0.6595 45 FE2 2pz -0.0178 0.0094 0.3764 -0.0200 -0.1004 0.0279 -0.5573 0.0453 -0.0571 -0.3212 46 FE2 3d0 -0.0104 0.0412 0.2726 0.0266 -0.0026 -0.0179 -0.0187 0.0112 0.0513 0.3318 47 FE2 3d0 0.0024 -0.0306 -0.4279 -0.0479 0.0016 0.0305 -0.0095 -0.0179 -0.1167 -0.7977 48 FE2 3d0 0.0119 0.0916 -0.1552 0.0782 -0.0078 0.0071 -0.4423 0.0964 -0.0540 -0.1633 49 FE2 3d1+ -0.0997 -0.0375 0.0325 -0.2916 0.0198 -0.3487 -0.0162 -0.0926 0.1283 -0.0126 50 FE2 3d1+ 0.1773 0.0681 -0.0602 0.5873 -0.0742 0.7606 0.0414 0.2468 -0.1848 0.0166 51 FE2 3d1+ 0.0258 0.0008 0.0310 -0.0857 0.2897 0.0394 -0.0037 -0.0956 -0.0073 -0.0423 52 FE2 3d2+ -0.1296 -0.0600 0.0056 -0.0719 0.2363 0.0102 -0.0395 -0.2136 -0.2724 0.0206 53 FE2 3d2+ 0.2058 0.0913 -0.0146 0.1843 -0.4342 0.0707 0.0846 0.4619 0.5900 -0.0527 54 FE2 3d2+ 0.1010 0.0679 -0.0167 -0.1189 -0.1313 -0.0573 -0.0260 -0.0369 0.0777 0.0292 55 FE2 4f0 0.0015 -0.0038 -0.0056 -0.0016 0.0003 0.0003 0.0174 -0.0023 0.0063 0.0412 56 FE2 4f1+ 0.0052 0.0041 0.0007 0.0120 0.0056 -0.0034 -0.0043 -0.0160 0.0127 -0.0016 57 FE2 4f2+ 0.0081 0.0035 -0.0009 0.0005 -0.0028 0.0060 -0.0010 -0.0110 0.0033 0.0007 58 FE2 4f3+ 0.0001 0.0013 0.0059 0.0004 0.0005 0.0005 0.0005 -0.0010 -0.0009 -0.0139 59 H1 1s 0.0636 0.1018 -0.0301 0.0497 0.0088 0.0341 -0.0330 -0.1012 -0.0350 -0.0753 60 H1 1s 0.0567 0.0735 0.0042 0.0241 0.0270 0.0111 -0.0217 -0.0640 0.0043 0.0372 61 H23 1s -0.1339 0.0662 -0.0474 -0.0583 -0.0215 -0.0379 -0.0237 0.1083 0.0078 -0.1944 62 H23 1s -0.1093 0.0530 0.0223 -0.0158 -0.0240 -0.0082 0.0008 0.0672 -0.0037 0.1021 63 O1 1s 0.5089 0.4421 0.0969 0.0480 -0.0270 0.0067 0.0137 0.0202 0.0318 0.2388 64 O1 1s 0.1055 0.1130 0.0869 -0.0338 -0.0604 0.0121 -0.0048 -0.0284 0.0484 0.2366 65 O1 2px 0.1727 0.1231 -0.0288 0.1501 0.0641 0.0169 0.0071 0.0089 -0.0090 -0.0101 66 O1 2px -0.0914 -0.1441 0.0012 -0.0010 0.0000 -0.0199 0.0421 0.2118 0.0564 0.0145 67 O1 2px -0.1639 -0.1572 0.0023 -0.0334 -0.0374 -0.0159 -0.0004 0.0829 0.0104 -0.0398 68 O1 2pz -0.0939 0.0310 0.1203 0.0786 -0.1408 0.0129 0.1855 0.0707 -0.2371 -0.1488 69 O1 2pz 0.1054 -0.0211 -0.1523 -0.0821 0.0542 0.2362 -0.3866 -0.1357 0.4466 0.2325 70 O1 2pz 0.0752 0.0558 0.1066 -0.1503 -0.0661 0.3594 -0.4708 -0.2972 0.4958 0.0065 71 O1 3d0 0.0669 -0.0023 0.0575 -0.1103 -0.0423 -0.0369 0.0152 0.1235 0.0754 0.0692 72 O1 3d1+ 0.0219 0.0114 0.0086 -0.0161 -0.0276 0.2431 -0.3162 -0.0662 0.2936 -0.0122 73 O1 3d2+ 0.0461 0.0509 -0.0394 0.0775 0.0299 0.0363 -0.0227 -0.0462 -0.0230 -0.1528 74 O23 1s -0.6950 0.0316 0.2594 0.0149 0.0271 -0.0530 0.0135 -0.0115 0.0290 0.4259 75 O23 1s -0.1404 0.0247 0.1797 0.0775 0.0373 -0.0440 -0.0091 0.0232 0.0008 0.4268 76 O23 2px 0.3954 0.1403 0.0057 0.1219 0.0520 -0.0008 -0.0425 -0.2750 -0.1266 0.0403 77 O23 2px -0.4375 -0.1316 0.0175 -0.1552 -0.0265 0.0047 0.0615 0.6248 0.2559 -0.0939 78 O23 2px -0.4051 -0.1038 0.0631 -0.2300 -0.0728 -0.0333 0.0793 0.3431 0.1363 0.0971 79 O23 2py 0.0523 -0.0808 0.0200 0.1046 0.0417 0.0150 -0.0022 0.1708 0.0724 0.0215 80 O23 2py 0.0196 0.1747 -0.0084 0.0934 0.0175 -0.0297 -0.0247 -0.1079 -0.1063 -0.0743 81 O23 2py -0.0782 0.1003 0.0317 0.0997 0.0673 -0.0076 0.0232 -0.0715 -0.0455 0.1136 82 O23 2pz 0.0068 0.1687 0.2657 -0.0411 0.1582 0.0107 0.2938 -0.1477 0.1786 -0.3632 83 O23 2pz -0.0126 -0.1920 -0.3175 0.0209 -0.1181 -0.2668 -0.6620 0.2897 -0.3770 0.5837 84 O23 2pz -0.0950 -0.1430 0.2660 -0.0090 -0.2339 -0.3391 -0.7199 0.3306 -0.5084 -0.0024 85 O23 3d2- -0.0223 0.0400 -0.0625 0.0021 -0.0148 -0.0255 -0.0408 -0.1370 -0.1324 -0.2901 86 O23 3d1- 0.0084 0.0200 -0.0169 -0.0745 0.1495 0.3350 0.4942 -0.1692 0.1518 -0.0493 87 O23 3d0 -0.0167 -0.0866 0.1005 0.1334 0.0498 0.0224 -0.0272 -0.1255 -0.0413 0.1890 88 O23 3d1+ 0.0137 0.0105 -0.0179 0.0995 -0.2197 -0.1008 0.2992 -0.0982 0.3591 -0.0930 89 O23 3d2+ 0.1180 0.0249 0.0228 0.1871 0.0679 0.0162 -0.0338 -0.3294 -0.1889 0.1894 90 N12 1s -0.0612 0.0744 -0.1032 0.0058 0.0303 0.0211 -0.0159 -0.0078 0.0191 0.0405 91 N12 2px 0.1208 -0.1180 0.1949 -0.0549 -0.0852 -0.0014 0.0427 0.0187 -0.0608 -0.0790 92 N12 2px -0.0909 -0.0675 0.0303 -0.0086 -0.2070 0.1251 -0.0529 -0.1284 -0.0526 0.0028 93 N12 2py 0.1710 -0.2276 0.3340 -0.0119 -0.1518 -0.0589 0.0635 -0.0280 -0.0626 -0.1427 94 N12 2py 0.0307 -0.0384 0.0820 -0.1486 -0.2050 0.1647 -0.0701 -0.1589 -0.0499 -0.0482 95 N12 2pz 0.1652 -0.2185 0.2912 -0.0403 -0.1149 -0.0233 0.0606 0.0006 -0.0659 -0.0732 96 N12 2pz 0.0182 -0.0674 0.0736 -0.0418 -0.2135 0.1175 -0.1113 -0.1239 -0.0420 0.0642 97 N3 1s 0.0014 0.0407 -0.0437 -0.0094 -0.0283 -0.0350 0.0016 0.0195 -0.0044 -0.0065 98 N3 2px 0.0135 0.0548 -0.0747 -0.0077 -0.0622 -0.0806 -0.0035 0.0324 0.0022 -0.0045 99 N3 2px -0.0380 0.0165 -0.0450 -0.0609 -0.1260 0.1169 0.0045 -0.1194 -0.0341 0.1497 100 N3 2pz 0.0009 -0.1618 0.1845 0.0684 0.2001 0.1036 0.0103 -0.0334 0.0481 0.0084 101 N3 2pz 0.0590 -0.0419 0.0478 0.0667 0.2771 -0.2007 -0.0306 0.2489 0.0885 -0.1709 102 N45 1s -0.0637 0.0910 0.0641 0.0455 -0.0181 0.0028 0.0007 0.0298 -0.0248 -0.0291 103 N45 2px 0.1200 -0.1526 -0.1112 -0.1167 0.0308 -0.0560 -0.0122 -0.0606 0.0648 0.0524 104 N45 2px -0.0881 -0.1028 -0.0504 -0.0285 0.1353 -0.0615 -0.0061 -0.0472 -0.0531 -0.0269 105 N45 2py 0.1804 -0.2794 -0.1970 -0.1728 0.0923 -0.0320 -0.0250 -0.1323 0.0463 0.0949 106 N45 2py 0.0664 -0.0638 -0.1252 -0.1259 -0.0047 -0.1485 -0.0232 -0.0614 -0.0517 -0.0195 107 N45 2pz -0.1624 0.2417 0.2029 0.1499 -0.0586 0.0474 0.0230 0.1028 -0.0574 -0.0269 108 N45 2pz 0.0215 0.0830 -0.0488 0.1317 -0.1372 0.0974 -0.1530 0.1125 0.0399 0.0161 109 N6 1s -0.0095 0.0593 0.0338 -0.0365 0.0190 0.0009 -0.0082 -0.0273 0.0175 -0.0202 110 N6 2px -0.0406 0.2020 0.1220 -0.1766 0.0994 -0.0372 -0.0285 -0.1396 0.0442 -0.0746 111 N6 2px -0.0740 0.0332 0.0900 -0.1409 0.0454 -0.1676 -0.0188 -0.0981 -0.0786 0.0563 112 N6 2pz -0.0304 0.1555 0.1105 -0.1233 0.0605 -0.0382 -0.0170 -0.0992 0.0522 -0.0296 113 N6 2pz -0.0381 0.0234 0.0120 -0.0865 0.1013 -0.1001 -0.0843 -0.0736 -0.0599 0.0122 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s 0.0001 0.0007 0.1065 0.0140 -0.0695 0.0041 -0.0115 -0.0028 0.0230 0.1334 2 FE1 1s -0.0023 -0.0008 0.4044 0.0495 -0.2430 0.0154 -0.0467 -0.0108 0.0966 0.5320 3 FE1 1s 0.0113 0.0137 -0.2289 -0.0108 0.0446 -0.0064 0.0446 0.0054 -0.0932 -0.3530 4 FE1 1s -0.0514 -0.1211 -1.2777 -0.2859 1.2169 -0.1072 -0.2686 0.0389 0.5804 -0.3425 5 FE1 1s -0.2668 -0.3144 0.2590 0.6621 -1.3182 0.4986 1.7413 0.0147 0.0929 1.2668 6 FE1 1s -0.0271 -0.0379 -0.0345 0.0133 0.0451 0.0212 0.0777 0.0089 -0.0261 0.0992 7 FE1 2px -0.0287 0.0133 -0.0007 -0.0147 -0.0041 -0.0004 0.0009 0.0308 -0.0022 -0.0025 8 FE1 2px -0.2879 0.1304 -0.0064 -0.1463 -0.0410 -0.0112 0.0096 0.3362 -0.0235 -0.0300 9 FE1 2px 0.3172 -0.1505 0.0066 0.1726 0.0531 0.0030 -0.0114 -0.4108 0.0303 0.0344 10 FE1 2px 0.0638 0.5911 -0.1120 0.1825 0.0619 -0.1566 -0.0146 0.4183 -0.0128 0.0118 11 FE1 2px -0.1268 -0.1830 0.0551 -0.0562 -0.0570 0.0019 0.0156 0.0140 -0.0082 -0.0063 12 FE1 2pz -0.0038 -0.0107 -0.0266 0.0061 -0.0394 0.0002 -0.0129 -0.0013 0.0062 -0.0368 13 FE1 2pz -0.0392 -0.1086 -0.2622 0.0650 -0.4157 0.0028 -0.1307 -0.0136 0.0616 -0.3905 14 FE1 2pz 0.0339 0.1097 0.3035 -0.0733 0.4905 0.0004 0.1829 0.0167 -0.0982 0.4915 15 FE1 2pz 0.0438 0.0218 0.0277 -0.1173 0.4911 -0.0538 -0.4597 0.0196 0.2684 -0.4998 16 FE1 2pz 0.0764 0.0987 -0.0383 -0.0872 -0.0713 -0.1101 -0.4861 -0.0264 -0.0699 -0.3372 17 FE1 3d0 0.0103 0.0033 0.0119 0.0002 -0.0113 0.0005 0.0231 -0.0062 -0.0441 -0.0116 18 FE1 3d0 -0.0367 -0.0213 -0.0934 0.0030 0.0443 0.0018 -0.0255 0.0149 0.0694 0.0294 19 FE1 3d0 0.1298 0.1924 0.0365 -0.0163 -0.1892 -0.0653 0.1270 0.0102 -0.3937 0.1410 20 FE1 3d1+ -0.0156 0.0662 -0.0068 0.0424 0.0091 -0.0174 -0.0029 -0.0973 0.0032 0.0074 21 FE1 3d1+ 0.1240 -0.0530 -0.0117 -0.1627 0.0036 0.0932 -0.0033 0.2078 -0.0037 -0.0271 22 FE1 3d1+ 0.0612 -0.2771 0.0171 -0.0424 0.0571 -0.0848 0.0178 -0.3991 0.0493 -0.0296 23 FE1 3d2+ -0.0598 0.0050 0.0063 0.0395 0.0099 0.0210 -0.0082 -0.1800 0.0071 0.0104 24 FE1 3d2+ 0.0729 -0.0645 0.0035 -0.0505 -0.0391 -0.0771 0.0234 0.4321 -0.0216 -0.0191 25 FE1 3d2+ -0.1063 -0.0822 0.0011 -0.0140 0.1058 -0.0131 -0.0015 -0.3389 0.0487 -0.0138 26 FE1 4f0 -0.0173 -0.0176 -0.0317 -0.0142 0.1042 0.0007 0.0884 0.0164 -0.2910 0.7444 27 FE1 4f1+ 0.0567 -0.0200 -0.0006 -0.0415 -0.0257 0.0429 -0.0030 0.0458 0.0123 -0.0706 28 FE1 4f2+ -0.0295 0.0081 0.0011 0.0168 -0.0026 -0.0340 0.0043 0.0608 -0.0033 -0.0003 29 FE1 4f3+ -0.0048 -0.0095 -0.0266 -0.0034 0.0078 -0.0014 -0.0146 0.0045 0.0058 0.0983 30 FE2 1s 0.0013 0.0105 0.0871 -0.0088 0.0180 -0.0104 -0.1102 -0.0009 -0.0335 -0.0273 31 FE2 1s 0.0065 0.0421 0.3436 -0.0317 0.0689 -0.0383 -0.4208 -0.0041 -0.1121 -0.1226 32 FE2 1s -0.0097 -0.0324 -0.2374 0.0091 -0.0340 0.0150 0.2252 0.0050 -0.0220 0.1427 33 FE2 1s -0.0417 -0.1572 -1.0313 0.1326 -0.1938 0.1383 0.8901 -0.0061 1.4586 -0.1804 34 FE2 1s 0.3034 0.4279 0.8078 -0.5995 0.9070 -0.5104 -2.0692 -0.0363 -0.8591 -1.2313 35 FE2 1s 0.0245 0.0341 0.0291 -0.0231 0.0073 -0.0190 -0.0247 -0.0075 0.0565 -0.0908 36 FE2 2px -0.0166 0.0216 -0.0034 0.0107 0.0031 0.0141 -0.0003 -0.0110 -0.0006 -0.0032 37 FE2 2px -0.1606 0.2106 -0.0330 0.1142 0.0323 0.1389 -0.0028 -0.1193 -0.0059 -0.0342 38 FE2 2px 0.1863 -0.2284 0.0361 -0.1305 -0.0378 -0.1770 0.0039 0.1383 0.0078 0.0433 39 FE2 2px -0.2917 -0.0513 0.0286 -0.3223 -0.0938 -0.3742 0.0886 -0.3436 0.0113 -0.0339 40 FE2 2px -0.0281 0.0279 -0.0004 0.3011 0.0416 0.1822 -0.0453 0.1009 -0.0184 -0.0101 41 FE2 2pz -0.0011 -0.0006 0.0061 0.0005 0.0116 0.0041 0.0464 0.0005 0.0125 -0.0121 42 FE2 2pz -0.0120 -0.0077 0.0480 0.0058 0.1151 0.0431 0.4899 0.0053 0.1322 -0.1326 43 FE2 2pz 0.0071 -0.0014 -0.0957 -0.0048 -0.1365 -0.0482 -0.5591 -0.0053 -0.1682 0.1746 44 FE2 2pz 0.0354 0.0342 0.2698 -0.0740 0.1065 -0.0699 -0.5920 -0.0208 -0.0673 -0.7066 45 FE2 2pz 0.0764 0.1088 0.2163 -0.1279 0.3136 -0.0818 -0.1783 -0.0017 0.0838 -0.2782 46 FE2 3d0 -0.0392 -0.0599 -0.1763 0.0008 0.0415 0.0092 0.1297 0.0046 -0.2089 -0.0980 47 FE2 3d0 0.0937 0.1361 0.3886 -0.0063 -0.1082 -0.0253 -0.3055 -0.0145 0.5209 0.1823 48 FE2 3d0 -0.0708 -0.0875 0.1047 0.1077 0.0570 0.0880 -0.0687 0.0140 -0.2244 -0.2994 49 FE2 3d1+ 0.0711 0.0304 -0.0026 -0.0456 -0.0092 0.0112 0.0023 -0.0417 -0.0048 -0.0160 50 FE2 3d1+ -0.2096 -0.0712 0.0098 0.3027 0.0471 -0.0125 -0.0174 0.1062 0.0036 0.0383 51 FE2 3d1+ -0.2746 -0.0225 0.0115 -0.1838 -0.0131 0.0050 0.0489 -0.2989 0.0319 -0.0469 52 FE2 3d2+ -0.0781 -0.0401 0.0045 -0.0385 -0.0034 -0.0237 -0.0032 0.0857 0.0076 0.0251 53 FE2 3d2+ 0.1345 0.0843 -0.0083 0.2089 0.0255 0.0686 0.0012 -0.1980 -0.0191 -0.0602 54 FE2 3d2+ -0.0151 0.0503 0.0050 0.0066 -0.0218 -0.0590 -0.0389 0.1916 -0.0395 0.0306 55 FE2 4f0 -0.0023 -0.0032 -0.0168 -0.0011 0.0090 0.0003 0.0312 0.0010 -0.0423 -0.0088 56 FE2 4f1+ 0.0409 -0.0109 -0.0006 -0.0210 -0.0024 0.0280 -0.0067 0.0069 -0.0048 -0.0046 57 FE2 4f2+ 0.0298 -0.0193 0.0021 -0.0389 -0.0031 0.0181 -0.0020 0.0257 0.0070 0.0139 58 FE2 4f3+ -0.0001 -0.0021 -0.0192 -0.0004 -0.0132 -0.0030 -0.0373 0.0003 0.0508 0.0198 59 H1 1s 0.2038 -0.1047 -0.0877 -0.0432 0.0130 0.0194 0.0948 0.0274 -0.1091 -0.0255 60 H1 1s 0.1067 -0.0830 0.1194 -0.0148 0.0389 0.0490 -0.0252 0.0294 -0.0116 0.0456 61 H23 1s -0.2056 0.0760 -0.1780 0.0367 0.0208 -0.0079 0.1772 -0.0302 -0.2063 -0.0249 62 H23 1s -0.1083 0.1028 0.2145 0.0123 0.0547 -0.0412 -0.0087 -0.0174 -0.0288 0.1536 63 O1 1s -0.1631 0.3266 0.1603 -0.3926 0.0574 0.2886 -0.1161 -0.0603 0.1887 0.2344 64 O1 1s -0.0060 0.2100 0.0856 -0.4501 0.0109 0.3814 -0.1990 -0.1019 0.1988 0.3323 65 O1 2px 0.1535 -0.0297 -0.0004 -0.0997 0.0055 0.0908 0.0121 0.0135 -0.0480 0.0491 66 O1 2px -0.4388 0.1556 0.0500 0.3050 -0.0013 -0.2192 -0.0410 -0.0325 0.1771 -0.1255 67 O1 2px 0.0082 0.0996 -0.3198 -0.0610 -0.1142 -0.0820 -0.0503 -0.0721 0.0715 -0.0323 68 O1 2pz 0.0177 -0.0118 0.0436 -0.0347 -0.0050 -0.0108 -0.0523 0.0455 0.0327 -0.0413 69 O1 2pz -0.0543 -0.0188 -0.0596 0.0835 -0.0196 0.0387 0.1228 -0.1784 -0.0385 0.0633 70 O1 2pz 0.0969 0.1181 0.0228 -0.1161 0.0718 -0.1257 -0.2979 0.1610 -0.1972 -0.0912 71 O1 3d0 -0.1619 0.0278 -0.2297 0.2836 -0.0716 -0.5490 -0.2666 -0.1110 0.2887 0.1835 72 O1 3d1+ -0.0761 -0.1080 0.0423 -0.0761 -0.0893 -0.0539 0.0099 -0.0707 0.0544 -0.1498 73 O1 3d2+ 0.4302 -0.2735 -0.3147 0.1314 -0.0450 -0.2730 0.0434 0.0245 -0.1592 0.0328 74 O23 1s 0.1080 -0.3429 0.4543 0.3478 0.2076 -0.2933 -0.1681 0.0972 0.3355 0.4273 75 O23 1s -0.0439 -0.2359 0.2877 0.4164 0.1115 -0.4063 -0.2943 0.1507 0.3275 0.5902 76 O23 2px -0.0273 -0.0214 -0.0073 -0.1068 -0.0012 0.1240 -0.0170 -0.0239 0.0582 -0.0387 77 O23 2px 0.0304 0.0075 -0.0348 0.2394 0.0096 -0.2405 0.0516 0.0431 -0.1979 0.1183 78 O23 2px 0.1859 0.1177 0.2522 -0.2356 0.1120 -0.0196 0.0792 -0.2096 -0.0282 0.1085 79 O23 2py 0.1869 -0.0274 -0.0203 -0.0479 -0.0137 0.0336 -0.0315 0.0254 0.0787 -0.1126 80 O23 2py -0.5267 0.1459 -0.0563 0.1987 -0.0002 -0.1153 0.1067 -0.0502 -0.3064 0.3103 81 O23 2py -0.1054 0.0908 0.4985 0.0107 0.1428 -0.0527 0.1565 0.0402 -0.0943 0.1011 82 O23 2pz 0.0300 0.0832 0.0782 0.0264 0.0079 -0.0051 -0.1159 -0.0518 0.0579 -0.1053 83 O23 2pz -0.0026 -0.0737 -0.1264 -0.0452 -0.0930 -0.0033 0.2637 0.1897 -0.0722 0.1942 84 O23 2pz 0.1121 0.1340 0.0068 -0.3025 0.3821 -0.2280 -0.5660 -0.1755 -0.2712 -0.2593 85 O23 3d2- -0.5975 0.1938 -0.5693 0.0435 -0.1556 -0.0021 0.0577 0.1416 -0.2913 0.0091 86 O23 3d1- -0.0770 -0.0749 -0.0098 0.0163 0.0853 0.0053 0.0016 -0.6190 -0.0958 0.2614 87 O23 3d0 0.0975 -0.1572 -0.4749 -0.2612 -0.2454 0.4864 -0.5930 0.1242 0.5022 0.2761 88 O23 3d1+ -0.0074 -0.0587 0.0327 -0.2194 -0.0551 -0.1390 0.0175 0.9633 -0.0175 0.1804 89 O23 3d2+ -0.1669 -0.0291 0.3432 0.3026 0.1075 -0.5139 0.0489 0.3123 0.1242 -0.1478 90 N12 1s 0.0362 0.0908 -0.0672 -0.0298 0.1893 -0.0146 -0.0251 0.0083 0.0254 -0.0103 91 N12 2px -0.0596 -0.1495 0.1047 0.0350 -0.2738 0.0303 0.0366 0.0203 -0.0364 -0.0070 92 N12 2px 0.1754 0.3188 -0.2417 -0.1139 0.5686 -0.0181 -0.1292 0.1915 0.0723 -0.1103 93 N12 2py -0.1098 -0.2461 0.1792 0.0706 -0.4640 0.0554 0.0590 -0.0486 -0.0580 -0.0055 94 N12 2py 0.2125 0.4217 -0.4061 -0.1759 1.0474 -0.1760 -0.2064 -0.0614 0.1701 -0.1921 95 N12 2pz -0.0885 -0.2184 0.1410 0.0543 -0.4008 0.0446 0.0445 -0.0111 -0.0388 -0.0076 96 N12 2pz 0.1246 0.3396 -0.3084 -0.1599 0.9870 -0.0609 -0.2419 0.1654 0.2770 -0.1804 97 N3 1s -0.0632 -0.1351 0.0045 -0.0218 0.0691 0.0043 -0.0057 -0.0010 0.0096 -0.0033 98 N3 2px -0.1344 -0.2510 0.0054 -0.0361 0.1163 0.0158 -0.0138 -0.0088 0.0211 -0.0041 99 N3 2px 0.1796 0.3931 0.0256 0.0980 -0.2572 -0.0258 0.0594 -0.0340 -0.0224 0.0755 100 N3 2pz 0.2306 0.4772 -0.0193 0.0783 -0.2220 -0.0361 0.0200 0.0037 -0.0248 -0.0105 101 N3 2pz -0.4170 -0.8535 0.0115 -0.1652 0.5755 0.0426 -0.1098 -0.1344 0.1731 -0.1101 102 N45 1s -0.0063 0.0042 -0.0250 -0.1122 -0.0363 -0.0556 0.1475 -0.0298 0.1328 0.0232 103 N45 2px 0.0113 -0.0067 0.0308 0.1643 0.0524 0.0964 -0.1908 0.0342 -0.1889 -0.0451 104 N45 2px -0.0294 -0.0446 -0.1347 -0.3719 -0.1132 -0.1134 0.5015 -0.1751 0.3893 0.0759 105 N45 2py 0.0012 -0.0209 0.0576 0.2627 0.0881 0.1484 -0.3396 0.0842 -0.3269 -0.0655 106 N45 2py 0.0009 -0.0111 -0.2262 -0.4480 -0.1791 -0.2967 0.7874 -0.0632 0.6191 0.1715 107 N45 2pz -0.0183 0.0051 -0.0711 -0.2065 -0.0647 -0.1141 0.3132 -0.0557 0.2333 0.0340 108 N45 2pz 0.0236 -0.0124 0.1569 0.5084 0.1871 0.2375 -0.8188 0.2095 -0.7770 -0.2682 109 N6 1s 0.0088 -0.0041 -0.0141 0.1301 0.0175 0.0783 0.0491 0.0301 0.0594 0.0114 110 N6 2px 0.0172 -0.0148 -0.0355 0.3628 0.0491 0.2399 0.1227 0.0921 0.1711 0.0399 111 N6 2px 0.0228 0.0407 0.1420 -0.7801 -0.1013 -0.5266 -0.3428 -0.1643 -0.3469 -0.0897 112 N6 2pz 0.0197 -0.0114 -0.0396 0.2564 0.0355 0.1707 0.1148 0.0601 0.1090 0.0155 113 N6 2pz -0.0572 -0.0154 0.0849 -0.5563 -0.0518 -0.3229 -0.2729 -0.2064 -0.3352 -0.1480 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0022 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0265 0.0201 -0.1930 -0.0384 -0.0147 -0.0922 -0.3703 0.0158 0.0189 -0.0641 2 FE1 1s -0.1082 0.0830 -0.8238 -0.1628 -0.0620 -0.3817 -1.6082 0.0688 0.0827 -0.2788 3 FE1 1s 0.0823 -0.0635 0.7307 0.1415 0.0523 0.2743 1.4678 -0.0631 -0.0759 0.2511 4 FE1 1s -0.0155 -0.0326 -0.1609 -0.0269 0.0017 0.4929 -0.2900 -0.0173 -0.0183 0.1205 5 FE1 1s -0.0565 -0.0870 -1.3098 -0.1332 -0.0373 -0.1027 1.2972 -0.2546 -0.0878 0.9336 6 FE1 1s -0.0097 0.0093 -0.0862 -0.0209 -0.0061 0.0290 0.0837 -0.0213 -0.0139 0.0813 7 FE1 2px -0.0057 0.0613 0.0136 -0.0406 -0.0169 -0.0031 0.0010 0.0012 -0.0054 -0.0015 8 FE1 2px -0.0607 0.6966 0.1623 -0.4939 -0.2018 -0.0377 0.0101 0.0220 -0.0628 -0.0152 9 FE1 2px 0.0823 -0.8563 -0.2095 0.6387 0.2766 0.0501 -0.0141 -0.0203 0.0915 0.0245 10 FE1 2px 0.0008 0.1749 0.1799 -0.5966 -0.1725 -0.0291 -0.0233 -0.2181 -0.2807 -0.1364 11 FE1 2px -0.0947 0.0337 0.0073 -0.0446 0.0277 -0.0045 0.0136 -0.0541 -0.0161 -0.0148 12 FE1 2pz 0.0045 -0.0003 0.0338 0.0036 0.0002 0.0457 -0.0321 0.0027 0.0003 -0.0051 13 FE1 2pz 0.0503 -0.0051 0.4178 0.0450 0.0029 0.5542 -0.3806 0.0340 0.0047 -0.0660 14 FE1 2pz -0.0597 0.0013 -0.5435 -0.0578 -0.0031 -0.7297 0.5548 -0.0496 -0.0078 0.1011 15 FE1 2pz 0.0126 0.0585 0.6674 0.1002 0.0072 0.4377 -1.3756 0.1682 0.0879 -0.5498 16 FE1 2pz 0.0271 -0.0080 0.2707 0.0374 0.0101 -0.1168 -0.2426 0.0695 0.0328 -0.2620 17 FE1 3d0 0.0031 0.0033 0.0361 0.0035 0.0010 0.0391 -0.0287 0.0052 -0.0007 -0.0159 18 FE1 3d0 -0.0011 -0.0188 -0.1523 -0.0143 -0.0031 -0.0810 0.1121 -0.0304 -0.0074 0.1039 19 FE1 3d0 0.0076 0.0657 -0.0562 -0.0906 -0.0174 -0.0226 0.3677 -0.0180 -0.0328 0.0522 20 FE1 3d1+ 0.0638 -0.0660 -0.0078 0.0351 0.0151 0.0095 -0.0105 -0.0078 -0.0173 -0.0095 21 FE1 3d1+ -0.1461 0.2814 0.0307 -0.0944 -0.0801 -0.0211 0.0203 0.0515 0.0742 0.0377 22 FE1 3d1+ 0.0571 0.1085 -0.0020 0.1182 0.0675 0.0634 -0.0949 0.1010 0.0490 0.0116 23 FE1 3d2+ 0.1183 0.0992 0.0107 -0.0419 0.0042 -0.0022 -0.0039 -0.0037 0.0020 -0.0033 24 FE1 3d2+ -0.2903 -0.3201 -0.0340 0.1109 0.0141 0.0027 0.0182 -0.0093 -0.0249 0.0014 25 FE1 3d2+ 0.1310 0.0950 0.0137 0.0110 -0.0217 0.0291 -0.0553 -0.0747 -0.0360 -0.0465 26 FE1 4f0 -0.0578 0.0351 0.4326 0.1397 0.0518 0.2586 0.0178 0.0253 0.0066 -0.0841 27 FE1 4f1+ -0.0352 0.5595 -0.1958 0.6427 0.4066 0.0387 0.0174 -0.1006 -0.0936 -0.0532 28 FE1 4f2+ -0.0732 -0.2416 -0.0103 0.0501 0.0030 0.0151 -0.0257 -0.2875 -0.2933 -0.1854 29 FE1 4f3+ -0.0168 0.0175 -0.0962 -0.0193 -0.0080 -0.0477 -0.2164 -0.0398 -0.0327 0.1367 30 FE2 1s 0.0017 -0.0048 0.1307 0.0449 0.0146 -0.1970 0.1025 0.0108 0.0202 -0.0715 31 FE2 1s 0.0073 -0.0194 0.5400 0.1844 0.0601 -0.8222 0.4413 0.0493 0.0886 -0.3173 32 FE2 1s -0.0075 0.0144 -0.4174 -0.1353 -0.0444 0.6375 -0.3997 -0.0553 -0.0846 0.3188 33 FE2 1s -0.0143 -0.0118 -0.1548 -0.0984 -0.0277 0.6268 -0.0262 0.0329 0.0161 -0.1001 34 FE2 1s 0.0751 0.0811 1.3053 0.1623 0.0457 -0.3535 -1.1222 0.2749 0.1141 -1.0447 35 FE2 1s 0.0082 -0.0049 0.1165 0.0251 0.0054 0.0305 -0.1306 0.0209 0.0121 -0.0731 36 FE2 2px -0.0214 0.0169 -0.0026 0.0336 -0.0586 0.0004 0.0011 0.0339 0.0225 0.0137 37 FE2 2px -0.2350 0.1840 -0.0304 0.3901 -0.6912 0.0049 0.0137 0.4040 0.2687 0.1632 38 FE2 2px 0.2930 -0.2345 0.0375 -0.4818 0.8488 -0.0061 -0.0173 -0.5355 -0.3570 -0.2156 39 FE2 2px -0.3004 -0.0131 -0.0579 0.3281 -0.1725 0.0183 0.0028 0.5736 0.3689 0.2260 40 FE2 2px -0.0587 -0.0190 -0.0126 0.0659 -0.0042 0.0030 -0.0009 0.0134 0.0046 0.0037 41 FE2 2pz 0.0035 -0.0010 0.0205 0.0077 0.0021 -0.0569 -0.0078 0.0043 0.0056 -0.0234 42 FE2 2pz 0.0388 -0.0124 0.2405 0.0908 0.0247 -0.6649 -0.0898 0.0496 0.0654 -0.2735 43 FE2 2pz -0.0467 0.0134 -0.2906 -0.1070 -0.0292 0.8287 0.1335 -0.0730 -0.0873 0.3805 44 FE2 2pz 0.0588 -0.0076 0.2611 0.0258 -0.0092 -0.2009 -0.6701 0.2014 0.1167 -0.7129 45 FE2 2pz 0.0184 0.0247 0.4087 0.0547 0.0132 0.0881 -0.4176 0.0727 0.0320 -0.2685 46 FE2 3d0 0.0322 -0.0070 -0.0670 -0.0125 -0.0043 -0.0092 -0.0154 -0.0149 -0.0053 0.0481 47 FE2 3d0 -0.0743 0.0186 0.2050 0.0337 0.0095 0.0700 -0.0094 0.0479 0.0165 -0.1502 48 FE2 3d0 0.0670 -0.0252 -0.0203 -0.0010 0.0011 0.0617 -0.2647 0.0367 0.0327 -0.1562 49 FE2 3d1+ -0.1333 0.0274 0.0024 0.0346 -0.0639 0.0014 0.0013 0.0128 -0.0151 0.0004 50 FE2 3d1+ 0.3084 -0.1302 -0.0080 -0.1198 0.2780 -0.0060 -0.0024 -0.0487 0.0204 -0.0085 51 FE2 3d1+ -0.2966 0.0051 0.0003 0.0769 0.1180 0.0323 -0.0441 0.1130 0.0138 0.0213 52 FE2 3d2+ 0.2352 -0.0038 -0.0172 0.0539 -0.0729 0.0015 0.0011 0.0270 0.0598 0.0193 53 FE2 3d2+ -0.5718 -0.0338 0.0429 -0.1561 0.2598 -0.0026 -0.0076 -0.0828 -0.1704 -0.0573 54 FE2 3d2+ 0.3028 0.0554 -0.0487 0.0886 -0.0710 -0.0261 0.0462 0.0968 0.1779 0.0746 55 FE2 4f0 0.0018 -0.0047 -0.3054 -0.0979 -0.0148 0.2109 0.4570 -0.0245 -0.0596 0.1541 56 FE2 4f1+ -0.0478 0.0688 0.0025 0.0429 -0.2883 0.0341 0.0200 -0.7981 0.4721 -0.1118 57 FE2 4f2+ 0.1366 0.0451 -0.0049 0.1450 -0.4714 -0.0156 0.0018 -0.1614 -0.7303 -0.1670 58 FE2 4f3+ -0.0024 -0.0046 0.2351 0.0744 0.0350 -0.2032 -0.1573 -0.2433 -0.1661 0.8522 59 H1 1s -0.0683 0.0417 0.0129 -0.0163 -0.0515 -0.0341 -0.0139 0.0309 0.0086 0.0160 60 H1 1s -0.0488 0.0818 0.0533 0.1239 0.0170 0.0723 -0.0949 -0.1077 0.0083 -0.0128 61 H23 1s 0.0927 -0.0447 -0.0112 0.0300 0.0534 -0.0554 -0.0365 -0.0389 -0.0086 0.0008 62 H23 1s 0.0281 -0.0521 0.1710 -0.0676 -0.0032 0.0709 -0.1253 0.0979 -0.0170 0.0600 63 O1 1s 0.1837 0.3537 0.0441 0.0195 -0.2699 -0.2735 -0.0081 0.0913 0.0884 0.0243 64 O1 1s 0.3080 0.4580 0.0957 0.0551 -0.3206 -0.2906 -0.0539 0.0708 0.0809 0.0771 65 O1 2px -0.0186 0.1071 0.0233 0.0175 -0.0919 -0.1123 -0.0324 0.0266 0.0285 0.0022 66 O1 2px 0.0589 -0.3696 -0.1051 -0.0958 0.2772 0.1996 0.1367 -0.0385 -0.0805 -0.0620 67 O1 2px 0.1161 -0.1251 -0.0796 -0.0700 0.0643 0.0137 0.0958 -0.0068 -0.0571 0.0116 68 O1 2pz 0.0303 -0.0547 0.1152 0.0546 -0.0589 -0.0059 -0.0082 -0.0149 -0.0023 -0.0438 69 O1 2pz -0.0875 0.1543 -0.2053 -0.0942 0.1724 0.0146 0.0124 0.1024 0.0736 0.0823 70 O1 2pz 0.0462 -0.0674 0.1119 0.1765 -0.0915 -0.0880 0.0661 0.1389 0.0973 0.0160 71 O1 3d0 0.2875 0.1226 -0.0406 0.0590 -0.0328 -0.1051 0.0812 -0.0255 0.0512 -0.0608 72 O1 3d1+ -0.0027 -0.2986 0.2289 0.4222 -0.2019 -0.0285 0.1308 0.1055 0.0962 -0.0068 73 O1 3d2+ -0.0450 0.1808 0.0105 -0.0435 -0.1867 -0.2187 -0.0208 0.1227 0.0576 -0.0090 74 O23 1s -0.2825 -0.2851 0.0149 0.0176 0.2862 -0.5298 -0.0228 -0.1065 -0.0713 -0.0759 75 O23 1s -0.4365 -0.3532 0.1280 0.0121 0.3445 -0.5682 -0.1078 -0.1299 -0.0969 0.0233 76 O23 2px 0.1323 0.0914 0.0012 -0.0431 -0.1054 0.1050 0.0395 0.0630 0.0370 0.0320 77 O23 2px -0.2580 -0.2442 0.0496 0.1087 0.2751 -0.1829 -0.1554 -0.1610 -0.0968 -0.0237 78 O23 2px 0.4677 0.0122 0.0517 0.0852 0.0058 -0.0234 -0.0909 -0.0017 0.0327 -0.0119 79 O23 2py -0.0844 0.0577 -0.0174 0.0026 -0.0572 0.2008 0.0469 -0.0007 -0.0032 0.0144 80 O23 2py 0.1902 -0.2367 0.1435 -0.0302 0.1966 -0.3693 -0.2104 -0.0067 -0.0399 0.0554 81 O23 2py -0.1659 -0.1295 0.1534 -0.0101 0.0941 -0.0299 -0.1671 0.0114 -0.0526 -0.0454 82 O23 2pz -0.0190 0.0339 0.2424 0.0395 0.0914 -0.0061 -0.0313 0.0412 0.0192 -0.0663 83 O23 2pz 0.0677 -0.0993 -0.4148 -0.0922 -0.2413 0.0132 0.0609 -0.1237 -0.0910 0.0298 84 O23 2pz -0.0564 0.1556 0.4108 -0.1672 0.1091 -0.0786 -0.0740 -0.1023 -0.1220 -0.1944 85 O23 3d2- -0.4276 -0.1781 -0.0713 0.1071 0.1761 -0.3358 -0.0684 -0.1121 -0.0716 -0.1299 86 O23 3d1- -0.2398 -0.1006 -0.5574 0.0460 -0.2224 0.0964 -0.2318 -0.0042 -0.0381 0.0848 87 O23 3d0 -0.3970 -0.1103 -0.0294 -0.0640 0.0356 -0.2272 0.1676 0.0680 -0.0186 -0.1139 88 O23 3d1+ 0.2569 -0.3166 -0.3991 0.3013 -0.1590 0.0796 -0.1491 0.1547 0.1994 0.1359 89 O23 3d2+ -0.8349 0.0689 0.0417 0.0119 -0.0850 0.1941 0.0543 0.0034 -0.1025 0.0467 90 N12 1s -0.0018 -0.0288 -0.0123 0.0192 0.0073 0.0002 0.0121 -0.0050 0.0006 0.0026 91 N12 2px -0.0183 0.0677 0.0304 -0.0517 -0.0243 0.0102 -0.0441 0.0055 -0.0064 -0.0144 92 N12 2px -0.0653 -0.0494 0.0507 -0.0081 0.0281 0.0950 -0.1484 0.0017 0.0011 -0.0524 93 N12 2py 0.0291 0.1047 0.0449 -0.0674 -0.0247 0.0216 -0.0805 0.0134 0.0024 -0.0212 94 N12 2py 0.0528 0.0433 0.1208 -0.0255 -0.0225 0.2010 -0.3211 0.0234 -0.0088 -0.1111 95 N12 2pz 0.0016 0.0890 0.0383 -0.0507 -0.0228 0.0365 -0.1043 0.0138 0.0043 -0.0225 96 N12 2pz -0.0142 -0.0241 0.0955 0.0135 -0.0036 0.1162 -0.3134 -0.0034 -0.0027 -0.0567 97 N3 1s -0.0034 0.0243 -0.0013 -0.0130 -0.0041 -0.0055 0.0145 0.0027 -0.0004 0.0037 98 N3 2px 0.0020 0.0415 0.0045 -0.0354 -0.0128 -0.0024 0.0102 -0.0008 -0.0071 0.0009 99 N3 2px 0.0266 -0.0057 -0.0226 -0.0546 -0.0193 -0.0678 0.0869 -0.0303 -0.0300 0.0297 100 N3 2pz 0.0071 -0.1376 -0.0063 0.0877 0.0326 0.0407 -0.0855 -0.0014 0.0072 -0.0185 101 N3 2pz -0.0274 0.0199 0.0218 0.0674 0.0216 0.0619 -0.1372 0.0247 0.0273 -0.0121 102 N45 1s -0.0135 -0.0017 0.0047 -0.0093 0.0190 0.0154 -0.0015 -0.0052 -0.0022 -0.0094 103 N45 2px -0.0247 0.0129 -0.0191 0.0279 -0.0545 -0.0138 0.0122 0.0349 0.0206 0.0260 104 N45 2px -0.1901 -0.0349 -0.0213 -0.0035 0.0369 0.1362 0.0362 -0.0316 -0.0410 0.0321 105 N45 2py 0.0736 0.0117 -0.0351 0.0417 -0.0778 -0.0237 0.0187 0.0321 0.0234 0.0343 106 N45 2py 0.0500 0.0225 -0.0577 0.0046 -0.0597 0.2037 0.1043 0.0533 0.0611 0.1174 107 N45 2pz -0.0125 -0.0154 0.0071 -0.0339 0.0609 0.0024 -0.0233 -0.0205 -0.0133 -0.0295 108 N45 2pz 0.1654 -0.0198 -0.0046 -0.0211 0.0062 -0.1666 -0.1016 -0.0251 -0.0229 -0.0978 109 N6 1s 0.0097 0.0038 0.0023 0.0066 -0.0175 0.0061 -0.0008 0.0069 0.0040 -0.0016 110 N6 2px 0.0380 0.0228 0.0119 0.0528 -0.0878 0.0129 -0.0099 0.0509 0.0337 0.0078 111 N6 2px -0.0371 -0.0036 0.0160 0.0397 -0.0367 -0.1201 -0.0436 0.0800 0.0531 -0.0144 112 N6 2pz 0.0115 0.0188 0.0010 0.0301 -0.0598 0.0005 -0.0098 0.0259 0.0181 -0.0011 113 N6 2pz -0.1037 -0.0027 -0.0014 0.0349 -0.0060 -0.0632 -0.0635 0.0574 0.0407 -0.0248 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0013 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2307 0.0274 -0.1770 0.0910 0.0046 0.0060 -0.0327 -0.0007 0.1313 0.0566 2 FE1 1s -1.0294 0.1218 -0.7835 0.4113 0.0311 0.0338 -0.1942 -0.0036 0.7150 0.3076 3 FE1 1s 1.0357 -0.1213 0.7542 -0.4217 -0.0777 -0.0609 0.3969 0.0057 -1.0338 -0.4234 4 FE1 1s -0.6081 0.0736 -0.4352 0.4866 0.1673 0.1472 -1.4611 -0.2095 1.4244 0.8969 5 FE1 1s 0.0515 -0.0415 1.0536 1.8340 1.2836 0.4410 -2.3855 0.4951 2.1099 -0.1035 6 FE1 1s -0.0018 0.0116 0.0630 0.1658 -0.0358 -0.0168 -0.0231 0.0014 -0.0231 0.0332 7 FE1 2px 0.0027 0.0188 0.0002 0.0001 -0.0112 0.0062 -0.0034 0.0061 0.0026 -0.0031 8 FE1 2px 0.0324 0.2280 0.0008 0.0023 -0.1460 0.0808 -0.0749 0.1032 0.0714 -0.0831 9 FE1 2px -0.0474 -0.3193 -0.0026 -0.0024 0.2898 -0.1460 0.1507 -0.1830 -0.1526 0.1345 10 FE1 2px 0.0760 0.3818 0.0125 -0.0047 -1.4296 0.3528 -0.6661 0.0156 0.9393 -0.0566 11 FE1 2px -0.0123 -0.0308 0.0030 -0.0045 0.1229 0.1436 -0.0700 0.1477 0.0936 -0.2224 12 FE1 2pz -0.0027 -0.0010 -0.0169 -0.0034 -0.0009 -0.0003 0.0003 -0.0010 -0.0060 -0.0012 13 FE1 2pz -0.0428 -0.0110 -0.2123 -0.0439 -0.0098 -0.0041 0.0094 -0.0224 -0.1059 -0.0085 14 FE1 2pz 0.0485 0.0167 0.3108 0.0794 0.0325 0.0142 -0.0625 0.0418 0.2643 0.0377 15 FE1 2pz 0.0191 -0.0359 -0.7532 -0.6881 -0.3828 -0.2012 1.5979 -0.0502 -1.8192 -0.6126 16 FE1 2pz 0.0231 -0.0109 -0.2353 -0.6449 -0.1267 -0.0398 0.3424 -0.1065 -0.3421 -0.0519 17 FE1 3d0 0.0020 0.0017 -0.0426 -0.0285 -0.0502 -0.0206 0.1101 -0.0033 -0.0949 -0.0171 18 FE1 3d0 -0.0142 -0.0045 0.1616 0.1656 0.1939 0.0854 -0.5215 0.0095 0.4391 0.1105 19 FE1 3d0 0.0060 0.0563 0.2068 0.0534 -0.4331 -0.1409 0.5922 -0.0070 -0.3241 0.0100 20 FE1 3d1+ 0.0072 0.0211 -0.0044 -0.0014 -0.2009 -0.0218 -0.0497 -0.0156 0.0584 -0.0058 21 FE1 3d1+ -0.0261 -0.0548 0.0032 0.0055 0.8065 0.1174 0.2324 0.1983 -0.3054 -0.0683 22 FE1 3d1+ -0.0386 -0.0218 -0.0688 0.0214 -0.2365 -0.2043 0.0988 -0.0661 -0.2303 -0.2468 23 FE1 3d2+ 0.0007 0.0381 -0.0064 0.0047 0.1546 0.0133 0.0128 -0.0097 0.0046 -0.0441 24 FE1 3d2+ 0.0065 -0.0988 0.0254 -0.0171 -0.6141 -0.0923 -0.0782 -0.0337 0.0356 0.2265 25 FE1 3d2+ -0.0491 0.0592 -0.0637 0.0394 0.7386 0.7704 -0.1756 0.0875 0.4226 -0.6987 26 FE1 4f0 -0.0591 -0.0026 -0.0826 -0.1124 0.0190 0.0073 -0.0274 -0.0035 0.0131 -0.0108 27 FE1 4f1+ 0.0165 0.0693 0.0090 -0.0051 -0.0864 -0.0096 -0.0185 -0.0704 0.0358 0.0580 28 FE1 4f2+ 0.1381 0.8133 -0.0138 0.0163 0.1419 -0.0169 0.0338 0.0375 -0.0634 -0.0143 29 FE1 4f3+ 0.8400 -0.1484 -0.3984 -0.0522 0.0317 0.0112 -0.0437 0.0046 0.0736 0.0118 30 FE2 1s -0.0122 -0.0068 -0.1999 0.3911 -0.0271 -0.0129 0.1482 0.0075 -0.0581 -0.0586 31 FE2 1s -0.0496 -0.0299 -0.8726 1.7257 -0.1306 -0.0640 0.7677 0.0362 -0.3285 -0.3216 32 FE2 1s 0.0307 0.0302 0.8117 -1.6467 0.1535 0.0781 -0.9447 -0.0262 0.5524 0.4673 33 FE2 1s 0.1236 -0.0478 -0.3578 0.8399 -0.0681 -0.0484 0.9657 -0.1141 -1.3237 -0.8375 34 FE2 1s -0.0185 0.0313 -0.8507 -2.3273 -1.1226 -0.3994 1.9930 -0.3731 -2.0791 -0.1184 35 FE2 1s 0.0006 -0.0103 -0.0807 -0.0887 -0.0010 0.0039 0.1161 -0.0079 0.0063 0.0079 36 FE2 2px 0.0032 0.0206 -0.0011 -0.0002 0.0095 -0.0112 0.0016 0.0025 -0.0029 0.0001 37 FE2 2px 0.0396 0.2532 -0.0131 -0.0029 0.1216 -0.2023 0.0175 0.0502 -0.0342 0.0148 38 FE2 2px -0.0512 -0.3289 0.0173 0.0025 -0.2086 0.3808 -0.0402 -0.0485 0.0716 -0.0547 39 FE2 2px 0.0381 0.1775 -0.0081 0.0048 0.4470 -1.7298 0.3122 -0.9487 -0.3303 0.7408 40 FE2 2px 0.0020 -0.0145 0.0019 -0.0067 0.0101 -0.0526 0.0684 0.1217 -0.0740 0.0587 41 FE2 2pz -0.0068 0.0007 -0.0163 -0.0455 -0.0018 -0.0008 0.0068 0.0004 -0.0015 -0.0016 42 FE2 2pz -0.0817 0.0089 -0.1985 -0.5632 -0.0198 -0.0110 0.1246 0.0094 -0.0198 -0.0314 43 FE2 2pz 0.1048 -0.0116 0.2624 0.7942 0.0417 0.0231 -0.2531 -0.0126 0.0919 0.0862 44 FE2 2pz 0.0195 -0.0190 -0.4295 -1.7195 -0.2104 -0.1369 0.9596 -0.1394 -1.7289 -0.7847 45 FE2 2pz 0.0004 -0.0031 -0.2618 -0.3357 -0.3004 -0.1053 0.6332 -0.0805 -0.4760 0.0280 46 FE2 3d0 0.0005 0.0018 0.0568 0.0859 0.0108 0.0060 -0.0158 0.0143 0.1031 0.0329 47 FE2 3d0 0.0158 -0.0089 -0.1957 -0.2645 -0.0573 -0.0286 0.0999 -0.0642 -0.4982 -0.1506 48 FE2 3d0 -0.0432 -0.0055 0.0988 -0.3072 0.1123 0.0042 0.2027 0.1763 0.5687 -0.1340 49 FE2 3d1+ -0.0006 0.0051 -0.0020 -0.0004 -0.0227 0.2437 0.0138 0.0563 -0.0211 -0.0055 50 FE2 3d1+ 0.0006 -0.0459 0.0087 -0.0004 0.0501 -0.9895 -0.0461 -0.4005 0.1062 0.1221 51 FE2 3d1+ -0.0349 -0.0562 -0.0465 0.0172 0.1814 0.4830 0.2455 -0.3738 -0.3669 0.5860 52 FE2 3d2+ 0.0096 0.0524 -0.0001 0.0015 -0.0451 0.1202 0.0120 -0.0133 -0.0087 -0.0399 53 FE2 3d2+ -0.0289 -0.1623 -0.0013 -0.0035 0.1282 -0.5217 -0.0457 -0.0587 0.0493 0.2073 54 FE2 3d2+ 0.0290 0.0655 0.0315 -0.0122 0.1997 0.2798 0.2817 -0.3948 -0.2130 -0.3928 55 FE2 4f0 -0.2558 0.0550 -0.6920 -0.2191 -0.0222 -0.0084 0.0408 0.0058 -0.0039 0.0034 56 FE2 4f1+ -0.0226 -0.1110 -0.0106 -0.0150 -0.0013 -0.0609 0.0045 -0.0867 0.0071 0.0593 57 FE2 4f2+ -0.0632 -0.3322 0.0135 0.0060 0.0405 -0.1011 0.0124 -0.0889 0.0017 0.0272 58 FE2 4f3+ -0.1732 0.0752 0.0022 -0.0487 -0.0084 -0.0039 0.0196 -0.0023 -0.0435 -0.0240 59 H1 1s 0.0059 0.0275 -0.0041 0.0099 0.0402 -0.0169 0.4593 0.8580 0.2447 0.5856 60 H1 1s 0.0027 -0.1007 0.0049 0.0358 -0.1310 -0.3283 0.1727 0.7967 -0.0612 -1.3915 61 H23 1s 0.0034 -0.0275 -0.0056 0.0161 -0.0884 -0.0171 1.0526 -0.5943 0.9402 -0.5038 62 H23 1s 0.0826 0.0868 0.0442 0.0902 0.0659 0.2695 0.6584 -0.6449 -0.0131 1.4159 63 O1 1s 0.0140 0.1013 -0.0450 0.0154 0.3344 0.5968 0.0962 0.0328 -0.4234 0.1020 64 O1 1s 0.0595 0.0394 -0.0415 0.0386 0.4881 0.9557 0.2022 0.0789 -0.7928 0.3379 65 O1 2px -0.0025 0.0265 -0.0357 0.0234 0.0049 0.0070 0.1576 0.3764 -0.0295 -0.2530 66 O1 2px -0.0337 -0.0264 0.0687 -0.0867 -0.2374 -0.2775 -0.7164 -1.5091 0.1508 0.7104 67 O1 2px 0.0262 -0.0362 0.0506 -0.1147 -0.3772 -0.2618 0.0111 -0.3852 -0.0669 0.4485 68 O1 2pz -0.0128 0.0223 -0.0603 -0.0613 -0.1221 0.1622 -0.1148 0.1275 0.2407 0.0336 69 O1 2pz 0.0544 -0.0958 0.0847 0.1092 0.5513 -0.6841 0.5342 -0.4241 -0.9346 -0.1087 70 O1 2pz 0.0359 0.0488 0.0052 -0.2249 -0.1230 -0.6727 0.6536 -0.0701 -0.5052 0.3732 71 O1 3d0 -0.0201 0.0049 0.0229 -0.0830 0.0630 0.0464 0.1576 0.3613 0.0357 0.0929 72 O1 3d1+ 0.0292 0.0343 -0.1265 0.0101 -0.3886 0.3298 -0.1619 0.0401 0.1681 0.0180 73 O1 3d2+ -0.0338 0.1202 -0.0780 0.0717 0.1362 0.2436 -0.2210 -0.4776 -0.1776 -0.1432 74 O23 1s 0.0229 -0.0726 -0.0554 0.0151 -0.5692 -0.6686 -0.4081 -0.1293 -0.1894 0.0422 75 O23 1s 0.1608 -0.0184 -0.0379 0.0578 -0.8875 -1.0795 -0.6959 -0.2553 -0.3002 -0.0241 76 O23 2px 0.0242 0.1046 0.0308 -0.0139 -0.0836 -0.1045 -0.2099 0.0648 -0.1166 0.0782 77 O23 2px 0.0013 -0.2378 -0.0525 0.0651 0.1124 0.1603 0.7725 -0.3059 0.4369 -0.2175 78 O23 2px -0.0249 -0.0520 -0.0507 0.1449 0.2301 0.4153 0.1019 -0.3726 -0.1401 -0.1057 79 O23 2py -0.0070 -0.0323 0.0483 -0.0441 0.1236 0.1073 -0.2749 0.3120 -0.1244 -0.4036 80 O23 2py 0.1292 0.0888 -0.0679 0.1482 -0.5903 -0.5564 1.0974 -1.2077 0.6312 1.2545 81 O23 2py -0.0112 -0.0341 -0.0546 0.1858 -0.4502 -0.5066 -0.0267 -0.1021 0.0571 0.5559 82 O23 2pz -0.0469 -0.0312 -0.1337 -0.1192 0.1903 -0.1260 -0.0014 -0.0895 0.1944 0.0650 83 O23 2pz 0.1912 0.0961 0.2135 0.2006 -0.8158 0.5462 0.1877 0.3103 -0.7529 -0.3974 84 O23 2pz -0.0659 0.0219 -0.1572 -0.3773 -0.7320 0.4123 0.7847 -0.1111 -0.4602 -0.3765 85 O23 3d2- -0.1306 -0.2423 -0.1337 0.1134 -0.0385 -0.1103 -0.5386 0.3470 -0.4405 0.0721 86 O23 3d1- -0.0009 0.0791 0.2241 -0.0413 -0.5063 0.3379 0.1155 0.0558 -0.1281 -0.1645 87 O23 3d0 -0.0347 0.0067 0.0586 -0.1686 -0.0580 -0.0542 0.3027 -0.2624 0.3564 -0.1115 88 O23 3d1+ -0.0218 -0.0208 0.1115 -0.0152 -0.0059 0.0142 0.1112 -0.0081 -0.1195 -0.0642 89 O23 3d2+ 0.0149 -0.1920 0.0846 -0.0681 0.1328 0.2482 0.3664 -0.0760 0.1480 -0.1199 90 N12 1s -0.0065 -0.0083 0.0053 0.0082 0.0221 0.0181 -0.0167 -0.0005 0.0018 -0.0143 91 N12 2px -0.0141 0.0309 -0.0343 -0.0069 -0.0470 0.0236 -0.1604 0.0129 0.2662 -0.0991 92 N12 2px -0.0643 -0.0271 -0.0819 -0.0236 -0.0501 -0.1184 0.1344 -0.0468 -0.1298 0.1359 93 N12 2py -0.0276 0.0337 -0.0610 -0.0123 -0.0367 -0.0331 -0.0961 0.0014 0.0758 0.1431 94 N12 2py -0.1377 0.0623 -0.1997 -0.0128 -0.0780 0.1320 0.1194 -0.0408 -0.0660 -0.1308 95 N12 2pz -0.0229 0.0239 -0.0541 -0.0084 -0.0498 -0.0338 0.2027 0.0449 -0.2369 -0.1169 96 N12 2pz -0.0925 0.0278 -0.1716 0.0310 -0.0286 0.0728 -0.0747 -0.0308 0.0106 0.0855 97 N3 1s 0.0003 0.0082 0.0061 0.0038 -0.0049 -0.0109 -0.0256 0.0067 0.0142 0.0013 98 N3 2px 0.0084 0.0240 0.0132 0.0035 -0.1305 -0.0592 0.0748 -0.0700 -0.0996 0.1534 99 N3 2px 0.0494 0.0191 0.0701 0.0289 0.0511 0.0888 -0.0866 -0.0438 0.1395 0.0529 100 N3 2pz -0.0351 -0.0475 -0.0486 -0.0069 0.0776 0.0315 0.0533 -0.0572 -0.0086 0.0609 101 N3 2pz -0.0713 -0.0211 -0.0899 0.0267 0.0850 -0.0652 -0.0899 0.0070 -0.0019 0.0225 102 N45 1s -0.0028 -0.0073 -0.0067 0.0107 0.0117 0.0167 0.0055 -0.0069 -0.0076 -0.0171 103 N45 2px 0.0076 0.0227 0.0028 0.0371 0.0039 -0.1003 0.0298 -0.1272 -0.0712 -0.0615 104 N45 2px -0.0142 -0.0382 0.0056 0.3011 -0.0205 0.1993 0.0100 -0.0012 0.0722 0.2017 105 N45 2py 0.0119 0.0331 0.0050 0.0657 -0.0143 -0.0462 -0.0274 0.0703 -0.0520 0.0422 106 N45 2py 0.0153 0.0464 0.0471 0.5107 0.1160 -0.0555 0.0449 -0.1084 0.2525 -0.1094 107 N45 2pz -0.0092 -0.0230 -0.0029 -0.0704 0.0056 0.0359 0.0222 -0.1126 -0.1531 0.0222 108 N45 2pz -0.0259 -0.0012 0.0944 -0.5080 -0.1058 -0.0094 0.0087 0.1334 0.2749 -0.0806 109 N6 1s 0.0011 0.0066 -0.0035 0.0041 -0.0131 -0.0123 -0.0049 0.0057 -0.0037 0.0101 110 N6 2px 0.0034 0.0393 -0.0053 -0.0382 -0.0077 -0.0794 -0.0181 0.0112 0.0538 0.0778 111 N6 2px 0.0091 0.0325 -0.0067 -0.2982 -0.0018 0.0048 0.0876 -0.1897 -0.2173 0.0243 112 N6 2pz 0.0018 0.0233 -0.0037 -0.0351 -0.0053 -0.0371 -0.0236 0.0923 -0.0394 -0.1228 113 N6 2pz -0.0214 0.0161 0.0284 -0.2333 0.1315 -0.0111 0.0558 -0.0497 0.0682 0.0331 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0665 0.0209 -0.0554 0.1617 0.0366 -0.0370 -0.0221 -0.0579 -0.1350 0.0486 2 FE1 1s 0.3646 0.1127 -0.3165 0.8953 0.2086 -0.2226 -0.1295 -0.3480 -0.8253 0.3012 3 FE1 1s -0.5190 -0.1425 0.5171 -1.2022 -0.3010 0.3901 0.1857 0.5355 1.2477 -0.4964 4 FE1 1s 0.8769 0.3971 -1.3044 3.0729 0.8709 -1.1835 -0.7417 -1.5354 -4.5011 0.9314 5 FE1 1s 1.2452 -0.5167 0.2447 2.6214 -1.7241 -0.2759 1.6014 1.0117 -0.3641 -1.1777 6 FE1 1s 0.1142 -0.0113 0.1164 0.5163 -0.0429 -0.1622 0.0595 -0.0453 -0.0965 0.0353 7 FE1 2px -0.0009 0.0010 0.0000 0.0000 0.0012 0.0003 -0.0032 0.0004 0.0007 0.0049 8 FE1 2px -0.0274 -0.0524 -0.0154 0.0008 -0.0243 0.0330 -0.0258 -0.0014 0.0040 -0.1171 9 FE1 2px 0.0914 0.0828 0.0124 -0.0014 0.0447 -0.0653 0.0530 -0.0184 -0.0090 0.2239 10 FE1 2px -1.1408 0.0493 0.3743 -0.0020 0.1584 0.2195 0.2290 0.3725 -0.0013 -1.0522 11 FE1 2px 0.0451 -0.1797 -0.0747 -0.0241 -0.0420 0.0969 0.2607 -0.0203 -0.0412 -0.5260 12 FE1 2pz -0.0028 -0.0001 0.0004 -0.0032 -0.0004 0.0011 0.0006 0.0000 -0.0033 0.0011 13 FE1 2pz -0.0519 0.0104 0.0036 -0.1259 0.0238 -0.0233 -0.0187 0.0262 0.0335 -0.0433 14 FE1 2pz 0.1321 -0.0168 -0.0393 0.2701 -0.0334 -0.0034 0.0319 -0.0737 -0.1001 0.1189 15 FE1 2pz -1.3395 0.0361 0.3889 -1.9007 -0.1391 1.0071 0.0369 0.6871 1.3125 -0.8996 16 FE1 2pz -0.5298 0.1639 -0.5115 -0.8479 0.3801 0.4699 -0.3707 -0.2152 -0.0518 0.1216 17 FE1 3d0 -0.0321 0.0019 0.0570 -0.0123 0.0020 0.0103 -0.0055 -0.0003 0.0004 -0.0023 18 FE1 3d0 0.2216 -0.0152 -0.1625 0.1267 0.0056 -0.0767 0.0114 -0.0131 -0.0278 0.0235 19 FE1 3d0 0.2577 -0.0411 0.3789 0.7859 0.0149 -0.7353 0.0367 -0.3167 -0.0814 0.6026 20 FE1 3d1+ -0.0789 -0.0310 0.0286 0.0034 -0.0777 -0.0041 0.0453 0.0264 -0.0175 0.0342 21 FE1 3d1+ 0.4322 0.1210 -0.1512 -0.0077 0.2916 0.0128 -0.2977 -0.1217 0.0734 -0.1856 22 FE1 3d1+ 0.2564 -0.2920 0.0186 0.0682 -1.0850 -0.2341 0.2930 -0.5342 -0.1211 0.4883 23 FE1 3d2+ -0.0355 0.0055 0.0412 0.0115 -0.0377 -0.0160 -0.0512 -0.0036 -0.0040 -0.0244 24 FE1 3d2+ 0.0479 -0.0255 -0.1271 -0.0514 0.1670 0.0637 0.2568 0.0362 0.0126 0.1379 25 FE1 3d2+ -0.7915 -0.0416 0.5352 0.1876 -0.7982 -0.1054 -0.3675 -0.0638 -0.0489 -0.2280 26 FE1 4f0 -0.0454 0.0092 -0.0912 -0.0380 0.0089 0.0190 -0.0074 -0.0143 -0.0417 0.0156 27 FE1 4f1+ -0.0526 0.0017 0.0082 -0.0036 0.0201 0.0097 0.0079 0.0164 0.0054 -0.0136 28 FE1 4f2+ 0.1003 0.0174 -0.0413 -0.0045 -0.0097 -0.0009 0.0035 -0.0040 -0.0048 -0.0142 29 FE1 4f3+ 0.0216 -0.0008 -0.0410 0.0031 0.0036 -0.0139 0.0024 -0.0117 -0.0054 0.0252 30 FE2 1s -0.1551 0.0175 -0.1354 -0.1591 0.0076 0.0839 -0.0155 -0.0142 -0.1174 0.0000 31 FE2 1s -0.8554 0.0987 -0.7599 -0.8877 0.0419 0.4611 -0.0891 -0.0856 -0.7238 -0.0006 32 FE2 1s 1.2521 -0.1533 1.1545 1.2398 -0.0536 -0.5592 0.1235 0.1289 1.0704 0.0085 33 FE2 1s -2.6289 0.3825 -2.6194 -3.0174 0.4548 1.1794 -0.6299 -0.6088 -3.8887 -0.1815 34 FE2 1s -0.9403 0.2215 0.3112 -2.7875 1.0822 -0.0995 -0.8970 -0.2417 3.6542 1.1288 35 FE2 1s -0.0649 0.0237 -0.0005 -0.5128 0.0744 0.1589 -0.1001 0.0608 0.1040 -0.0583 36 FE2 2px 0.0038 -0.0011 -0.0017 0.0001 -0.0021 0.0000 -0.0023 0.0028 -0.0009 -0.0071 37 FE2 2px 0.0245 -0.0363 -0.0054 0.0007 -0.0305 -0.0146 -0.0661 -0.0920 0.0188 0.1367 38 FE2 2px -0.0610 0.0961 0.0267 0.0001 0.0856 0.0260 0.1362 0.1679 -0.0330 -0.2697 39 FE2 2px 0.3083 -0.8149 -0.2495 -0.0312 -0.5073 -0.1287 -0.1104 -0.5885 0.0487 1.1947 40 FE2 2px -0.0286 0.0731 0.1048 -0.0150 0.1926 -0.0827 0.0379 -0.4441 0.1171 0.7058 41 FE2 2pz -0.0037 0.0003 -0.0024 -0.0030 -0.0003 -0.0003 0.0003 0.0008 0.0019 0.0000 42 FE2 2pz -0.0759 0.0065 -0.0401 -0.1029 -0.0037 0.0941 -0.0014 0.0008 0.0058 -0.0021 43 FE2 2pz 0.2168 -0.0238 0.1524 0.2462 0.0075 -0.1617 0.0046 -0.0012 0.0101 0.0045 44 FE2 2pz -2.1676 0.2863 -1.6382 -2.1491 0.1024 0.4554 -0.1943 0.0519 -0.5211 -0.3766 45 FE2 2pz -0.1206 0.0526 0.3777 -1.2181 0.2751 -0.0882 -0.2817 0.1101 0.9777 0.0626 46 FE2 3d0 0.0915 -0.0169 0.0806 -0.0117 0.0055 0.0146 -0.0016 -0.0078 -0.0183 0.0073 47 FE2 3d0 -0.4093 0.0701 -0.2972 -0.0375 -0.0224 -0.0373 -0.0042 0.0521 0.0696 -0.0690 48 FE2 3d0 -0.1015 -0.1602 -0.0399 -1.6722 0.0338 0.3258 0.0964 -0.0277 -0.0139 -0.1250 49 FE2 3d1+ 0.0181 0.0502 0.0074 -0.0057 -0.0391 -0.0043 -0.0174 -0.0370 0.0049 0.0311 50 FE2 3d1+ -0.1133 -0.2468 -0.0229 0.0126 0.1345 0.0174 0.1759 0.1565 -0.0398 -0.1845 51 FE2 3d1+ 0.2732 -0.0588 -0.1195 -0.0351 -1.4410 -0.1331 -0.4088 -0.1113 -0.1041 0.9509 52 FE2 3d2+ 0.0264 -0.0702 -0.0223 0.0106 0.0610 0.0035 -0.0357 0.0178 0.0095 0.0125 53 FE2 3d2+ -0.1268 0.2199 0.0824 -0.0424 -0.2570 -0.0134 0.1890 -0.0297 -0.0536 -0.0616 54 FE2 3d2+ 0.4945 -1.1188 -0.3452 0.1027 0.7839 0.0364 -0.4939 -0.3256 0.1813 -0.0929 55 FE2 4f0 0.0238 -0.0105 0.0751 -0.0535 0.0000 0.0128 0.0013 0.0143 0.0430 -0.0123 56 FE2 4f1+ -0.0177 -0.0202 -0.0006 -0.0049 -0.0386 0.0003 0.0103 -0.0019 -0.0029 0.0073 57 FE2 4f2+ -0.0011 -0.0849 -0.0133 0.0031 -0.0231 0.0001 -0.0058 -0.0035 -0.0038 -0.0011 58 FE2 4f3+ -0.0599 0.0103 -0.0646 -0.0080 -0.0060 -0.0060 0.0054 0.0006 0.0043 0.0008 59 H1 1s -0.1765 -0.3941 -0.2603 0.1246 -0.1687 -0.2539 -0.2207 0.1165 0.1653 -0.1717 60 H1 1s 0.9539 0.5079 0.5537 0.3978 -0.2507 1.2413 -0.3993 -0.0805 0.8345 0.2778 61 H23 1s 0.1423 0.5168 -0.2940 0.1574 0.0063 -0.5546 0.2940 0.1256 0.3123 -0.0268 62 H23 1s -0.3350 -0.7133 1.5485 0.8075 -0.2015 2.3721 0.8503 0.6597 1.3404 -0.3013 63 O1 1s 0.3365 0.1526 0.5110 -0.2129 0.4172 -0.3725 0.3792 -0.0996 -0.0121 -0.2771 64 O1 1s 0.6143 0.3087 1.0016 -0.3660 0.8585 -0.7562 0.9329 -0.1420 -0.0091 -0.6765 65 O1 2px 0.2849 0.0967 0.1306 0.1250 -0.0650 0.2454 -0.1789 -0.0093 0.1448 -0.0297 66 O1 2px -1.0448 -0.1962 -0.6335 -0.4889 0.2055 -0.7793 0.6502 -0.0301 -0.8525 0.2426 67 O1 2px -0.1816 0.3880 -0.4402 -0.1421 0.2310 -0.0928 0.0873 -0.0763 -1.4865 -0.0867 68 O1 2pz -0.1039 0.1295 0.1415 -0.1147 0.1303 0.0155 -0.0017 -0.0190 0.0490 0.2597 69 O1 2pz 0.2378 -0.3923 -0.4873 0.1161 -0.4285 0.0020 -0.0363 0.0307 -0.1254 -0.7624 70 O1 2pz -0.0508 0.1283 0.1830 -0.5906 1.4308 -0.1257 -0.3631 -0.5891 0.7698 2.6129 71 O1 3d0 0.0308 0.0011 -0.1180 0.0283 -0.0581 -0.0433 -0.0709 0.0868 0.1077 0.0058 72 O1 3d1+ 0.1120 -0.0326 0.0335 0.2291 -0.0159 -0.0565 0.0429 0.0158 -0.0460 -0.0776 73 O1 3d2+ 0.1069 0.1673 0.1745 -0.0789 0.0555 0.0164 0.0494 0.0323 0.0698 0.0240 74 O23 1s 0.2602 -0.3788 0.8781 -0.3856 -0.2405 -0.5482 -0.5304 0.1124 0.0328 -0.1277 75 O23 1s 0.5580 -0.7137 1.6961 -0.6341 -0.5403 -1.0861 -1.2301 0.2719 0.1729 -0.2708 76 O23 2px 0.0972 0.3470 -0.3057 -0.1485 -0.1737 -0.1995 -0.2432 0.2990 -0.1573 0.0645 77 O23 2px -0.1113 -0.8652 1.1515 0.5240 0.3822 0.6698 0.8210 -0.6843 0.8474 -0.3475 78 O23 2px 0.3633 0.3216 0.3429 0.2197 -0.5053 0.0174 -0.3150 1.7503 1.1264 -0.5521 79 O23 2py 0.0216 -0.0489 -0.3559 -0.1801 0.1300 -0.4236 -0.1375 -0.3455 -0.1630 0.0456 80 O23 2py 0.0261 0.0727 1.5732 0.6892 -0.5098 1.3707 0.6417 1.3345 1.1257 -0.2895 81 O23 2py 0.2312 -0.0169 0.6984 0.0512 -0.2288 0.1472 1.0484 0.2396 2.3917 -0.1640 82 O23 2pz 0.3642 -0.2043 -0.0461 -0.2399 -0.0452 0.0519 -0.0355 -0.0398 -0.0064 -0.0902 83 O23 2pz -1.4499 0.6171 0.0596 0.2607 0.1216 0.0301 0.1582 0.2787 0.0514 0.0689 84 O23 2pz -0.0897 -0.1642 0.2100 -1.0844 -0.6055 0.0112 -0.3240 -0.0706 0.5386 -0.7322 85 O23 3d2- 0.0814 -0.1378 0.2167 -0.0987 0.0035 0.0368 0.0042 -0.0016 0.1195 -0.0690 86 O23 3d1- -0.2486 -0.0428 -0.1102 -0.4043 0.0388 0.1729 0.0340 0.0946 0.0552 -0.1566 87 O23 3d0 -0.0767 0.0217 -0.1135 0.0508 -0.0440 -0.0919 0.1551 0.0034 0.2282 0.0048 88 O23 3d1+ -0.1437 0.0106 -0.0352 -0.2278 -0.1393 0.0683 0.0063 0.0309 0.0119 -0.0314 89 O23 3d2+ 0.1101 0.2797 -0.1482 0.0513 0.0777 -0.0341 0.0840 -0.0043 -0.0783 -0.0373 90 N12 1s 0.0066 -0.0059 0.0000 0.0202 -0.0105 -0.0034 0.0099 0.0056 0.0399 0.0201 91 N12 2px -0.3146 -0.0005 0.0753 0.0353 -0.1366 0.0434 -0.4522 0.0731 0.0272 -0.2499 92 N12 2px -0.0212 0.1896 -0.0529 0.1086 0.3114 0.0029 -0.5142 0.2047 -0.0883 -0.4103 93 N12 2py 0.2272 0.0492 -0.3605 -0.0900 0.1603 0.2116 0.2355 -0.1069 0.1608 0.0032 94 N12 2py -0.2822 0.0517 0.0785 0.2466 -0.0801 -0.0761 -0.0504 -0.3788 -0.0969 0.1854 95 N12 2pz 0.0062 -0.0962 0.2477 -0.0013 -0.1727 -0.2147 0.1826 0.0971 -0.1642 0.1501 96 N12 2pz -0.0074 0.0111 0.1899 -0.1680 0.2464 -0.0578 -0.1532 0.2203 -0.0959 0.0938 97 N3 1s -0.0075 -0.0087 -0.0078 0.0062 -0.0222 0.0095 0.0221 0.0171 0.0131 -0.0205 98 N3 2px 0.0063 0.1293 0.0620 0.0086 0.2830 -0.0390 -0.3201 -0.2073 0.1639 -0.1456 99 N3 2px -0.0800 0.1455 0.1482 -0.0918 0.1081 0.0184 -0.3314 -0.1142 0.2051 -0.2086 100 N3 2pz -0.0557 0.0825 0.0387 -0.0036 0.1506 -0.0038 -0.2116 -0.0469 0.0975 -0.0990 101 N3 2pz 0.1060 -0.0393 -0.0148 -0.0802 -0.0930 -0.0124 0.0232 -0.2818 -0.0125 0.0328 102 N45 1s -0.0039 -0.0135 -0.0028 -0.0265 -0.0007 0.0150 0.0026 -0.0043 0.0639 -0.0220 103 N45 2px 0.0403 -0.3194 -0.2148 0.1300 -0.0177 0.0418 -0.3387 0.1932 0.1590 0.3471 104 N45 2px 0.0712 0.0737 -0.0817 -0.2115 -0.4415 0.0923 -0.3197 0.2242 -0.1041 0.6917 105 N45 2py -0.1785 0.3123 -0.0865 0.1142 -0.1732 0.0108 0.2285 -0.3763 0.1862 -0.1544 106 N45 2py 0.1792 -0.3894 -0.1627 -0.3523 0.1862 0.2169 0.0047 -0.5176 -0.0911 -0.2842 107 N45 2pz -0.1271 0.0223 -0.2710 0.1005 -0.3063 0.0744 -0.0775 -0.3248 0.2468 0.0805 108 N45 2pz -0.0081 -0.0056 -0.0795 -0.2950 0.2556 0.1438 0.1293 -0.3857 0.4203 0.0629 109 N6 1s -0.0068 0.0084 -0.0003 -0.0146 -0.0062 0.0066 0.0045 -0.0009 0.0317 0.0301 110 N6 2px 0.0688 0.0648 0.0994 -0.1313 -0.1547 0.0026 -0.0227 -0.1781 -0.0707 -0.0738 111 N6 2px 0.1397 -0.2136 -0.0876 0.1851 -0.0977 -0.0769 -0.1958 -0.1759 0.1697 0.0390 112 N6 2pz -0.1506 0.0331 -0.0704 0.1025 0.2921 0.0092 0.1340 0.2553 0.0406 0.0261 113 N6 2pz -0.0034 -0.0785 -0.0505 -0.0930 -0.1316 0.0152 -0.0612 0.2005 0.0919 0.2243 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1050 -0.0247 0.0270 0.0512 -0.0087 -0.0023 0.0515 0.0252 -0.0079 0.0045 2 FE1 1s -0.6568 -0.1562 0.1703 0.3260 -0.0609 -0.0117 0.3754 0.2235 -0.0531 -0.0653 3 FE1 1s 1.0917 0.2836 -0.3233 -0.5833 0.0775 0.0353 -0.6008 -0.3300 0.1560 0.0916 4 FE1 1s -1.9638 -0.1204 -0.2303 0.0701 0.0964 0.3622 0.4920 1.6387 -1.3720 0.4394 5 FE1 1s 3.9108 0.1346 0.7184 1.5503 2.5653 -3.6090 -5.8070 -15.7519 0.5348 0.8698 6 FE1 1s -0.1206 -0.0227 -0.0499 0.0080 0.1476 -0.2009 -0.1102 -0.7941 -0.7601 -0.3883 7 FE1 2px 0.0004 -0.0008 0.0068 -0.0060 -0.0062 0.0004 -0.0027 -0.0036 0.0018 -0.0011 8 FE1 2px -0.0057 0.0158 -0.1791 0.1359 0.0451 -0.0125 0.0208 0.0116 -0.0076 0.0009 9 FE1 2px 0.0061 -0.0385 0.4125 -0.3076 -0.0944 0.0219 -0.0564 -0.0242 0.0217 -0.0035 10 FE1 2px -0.1655 0.6830 -1.8496 1.4797 0.4088 -0.3915 0.3653 0.1832 -0.1946 -0.0950 11 FE1 2px -0.0154 0.0635 -0.5527 0.3645 -0.0201 -0.5764 0.0543 0.1668 -0.0856 0.0041 12 FE1 2pz -0.0009 -0.0009 0.0011 0.0014 0.0048 -0.0043 -0.0060 -0.0227 -0.0250 0.0610 13 FE1 2pz 0.0943 0.0481 -0.0661 -0.0913 -0.0404 0.0391 0.0128 0.1016 0.0732 -0.0439 14 FE1 2pz -0.2639 -0.1276 0.1780 0.2532 0.0881 -0.0991 0.0085 -0.2615 -0.2138 0.1513 15 FE1 2pz 2.0920 0.6223 -0.5770 -0.8772 -0.6622 0.3881 0.0222 1.4988 2.9545 -0.8666 16 FE1 2pz -0.4055 0.0760 -0.2289 -0.5035 -0.5730 0.9194 0.7820 3.9938 0.9703 1.2110 17 FE1 3d0 -0.0063 0.0013 0.0020 0.0085 -0.0090 -0.0066 0.0725 -0.0048 -0.0295 0.0049 18 FE1 3d0 -0.0362 -0.0073 -0.0531 -0.0619 0.0789 0.0349 -0.4395 -0.0022 0.0997 -0.0456 19 FE1 3d0 -1.4414 -0.3317 0.5599 0.3606 -0.3155 -0.1654 3.5436 0.1940 -3.2808 0.7273 20 FE1 3d1+ 0.0069 0.0055 0.0125 -0.0131 0.0355 0.0183 0.0075 0.0078 0.0050 0.0002 21 FE1 3d1+ -0.0465 -0.0529 -0.0490 0.0371 -0.2248 -0.0522 -0.0163 -0.0503 -0.0280 -0.0144 22 FE1 3d1+ 0.2912 -0.6722 1.7887 -1.1520 1.8876 -0.0067 -0.1014 0.4103 0.2369 -0.1776 23 FE1 3d2+ -0.0113 -0.0023 0.0293 -0.0078 0.0695 0.0265 0.0133 0.0051 0.0056 -0.0026 24 FE1 3d2+ 0.0407 0.0244 -0.1484 0.0462 -0.3909 -0.1702 -0.0977 -0.0256 -0.0301 0.0295 25 FE1 3d2+ 0.2197 0.0259 -0.0643 0.2486 2.5708 0.8794 0.7646 0.2859 0.1579 -0.2539 26 FE1 4f0 -0.0246 -0.0161 0.0304 0.0448 -0.0003 0.0029 -0.0185 0.0131 0.0206 0.0148 27 FE1 4f1+ 0.0012 0.0075 -0.0444 0.0303 -0.0064 0.0067 0.0103 -0.0037 -0.0035 -0.0056 28 FE1 4f2+ -0.0120 -0.0025 0.0609 -0.0394 -0.0028 -0.0054 -0.0128 0.0021 0.0039 -0.0005 29 FE1 4f3+ -0.0541 -0.0258 0.0399 0.0544 0.0022 -0.0110 0.0203 -0.0226 -0.0134 0.0037 30 FE2 1s 0.0377 -0.0046 0.0399 0.0514 0.0004 -0.0136 0.0062 -0.0387 0.0197 0.0082 31 FE2 1s 0.2378 -0.0287 0.2543 0.3301 0.0088 -0.0990 0.0332 -0.3496 0.1694 -0.0549 32 FE2 1s -0.3909 0.0610 -0.4612 -0.6149 0.0195 0.1578 -0.0992 0.5392 -0.3497 0.0738 33 FE2 1s 1.1400 0.2949 -0.0283 0.1166 0.3240 -0.0406 -1.4566 -0.6762 1.3840 0.2608 34 FE2 1s -3.9499 -0.5375 0.1314 -0.5740 -2.8201 3.4084 6.3754 15.5334 -0.6002 0.7509 35 FE2 1s 0.1561 0.0369 0.0286 -0.0236 -0.1593 0.2062 0.1247 0.7133 0.7685 -0.3993 36 FE2 2px -0.0038 0.0077 -0.0007 0.0034 0.0031 -0.0087 0.0015 0.0028 -0.0015 -0.0003 37 FE2 2px 0.0775 -0.1711 0.0042 -0.0507 -0.0332 0.0447 -0.0119 -0.0106 0.0032 -0.0012 38 FE2 2px -0.1587 0.3924 -0.0013 0.1111 0.0789 -0.0993 0.0264 0.0276 -0.0104 0.0009 39 FE2 2px 0.5975 -1.8226 0.4938 -0.8495 -0.5178 0.2611 -0.3090 -0.1419 0.1017 -0.0017 40 FE2 2px 0.2805 -0.3647 0.0803 -0.1904 -0.4689 -0.1825 -0.1974 -0.0490 -0.0146 0.0475 41 FE2 2pz -0.0001 0.0002 -0.0020 -0.0024 0.0041 -0.0031 -0.0085 -0.0284 -0.0354 -0.0629 42 FE2 2pz 0.0262 -0.0171 0.0700 0.0862 -0.0416 0.0114 0.0643 0.0861 0.0895 0.0386 43 FE2 2pz -0.0732 0.0486 -0.1961 -0.2508 0.1050 -0.0178 -0.1780 -0.2005 -0.2596 -0.1436 44 FE2 2pz 1.3095 0.0143 0.7619 1.0861 -0.6500 0.2420 0.2945 1.6596 2.8840 0.8055 45 FE2 2pz -0.4251 -0.0838 0.2487 0.1675 -0.7902 0.7554 1.6316 3.3056 1.2108 -1.3126 46 FE2 3d0 -0.0192 -0.0103 0.0111 0.0126 0.0054 -0.0222 0.0198 -0.0400 0.0527 0.0032 47 FE2 3d0 0.1889 0.0749 -0.0616 -0.0758 -0.0453 0.1346 -0.1196 0.2671 -0.2436 -0.0287 48 FE2 3d0 0.1791 -0.2736 0.5569 0.8474 -0.0098 -1.0346 0.5146 -2.0835 4.3491 0.3420 49 FE2 3d1+ 0.0163 -0.0125 -0.0032 -0.0019 0.0123 -0.0343 -0.0010 0.0090 0.0037 -0.0034 50 FE2 3d1+ -0.0894 0.0237 0.0379 -0.0146 -0.0951 0.1510 -0.0106 -0.0425 -0.0169 0.0223 51 FE2 3d1+ 0.7131 -1.8391 0.1825 -0.5581 0.8388 -1.1832 -0.1082 0.4674 0.0317 -0.1095 52 FE2 3d2+ -0.0086 0.0264 0.0159 -0.0045 -0.0155 0.0736 0.0047 -0.0262 0.0060 0.0036 53 FE2 3d2+ 0.0418 -0.1470 -0.0673 0.0105 0.0826 -0.4230 -0.0331 0.1482 -0.0354 -0.0172 54 FE2 3d2+ -0.2404 -0.0191 0.2230 -0.1962 -0.9960 2.6144 0.1231 -0.8853 0.1805 0.1397 55 FE2 4f0 0.0116 0.0121 -0.0302 -0.0435 0.0008 0.0003 -0.0007 -0.0004 0.0249 -0.0125 56 FE2 4f1+ 0.0069 -0.0325 -0.0016 -0.0080 0.0038 0.0041 0.0002 0.0007 0.0021 -0.0019 57 FE2 4f2+ 0.0120 -0.0572 -0.0139 -0.0055 -0.0099 0.0045 -0.0008 -0.0027 -0.0004 0.0017 58 FE2 4f3+ 0.0088 -0.0128 0.0426 0.0582 -0.0141 -0.0050 0.0295 0.0015 0.0173 0.0041 59 H1 1s 0.1129 -0.0021 -0.1613 -0.0649 0.1594 0.3900 -0.1560 0.0537 -0.0323 -0.0344 60 H1 1s 0.2371 -0.1998 -0.2043 0.0619 -0.2793 -0.2807 -0.0932 -0.0208 -0.0629 -0.3242 61 H23 1s 0.2862 0.1907 -0.1390 -0.2757 -0.0946 -0.1394 -0.6074 0.2760 -0.1681 0.0941 62 H23 1s -0.1280 0.0492 0.3555 -0.1031 0.0758 0.2457 0.1038 -0.2016 0.1003 -1.2416 63 O1 1s -0.0636 0.7557 0.2336 -0.9720 0.0584 -0.3896 -0.0912 0.0345 0.0496 0.1160 64 O1 1s -0.1276 1.7968 0.6286 -2.2436 0.1877 -0.7887 -0.4362 0.1933 0.0734 0.2343 65 O1 2px 0.0803 0.0261 -0.1129 -0.1249 0.0377 0.0945 -0.0827 0.0235 -0.0063 -0.0395 66 O1 2px -0.4240 -0.2821 0.4957 0.7997 -0.2019 -0.4782 0.5169 -0.1477 0.0661 0.2575 67 O1 2px -0.4248 0.3351 0.3016 -0.3214 0.2000 -0.2211 0.1376 0.0741 0.1631 0.6827 68 O1 2pz -0.1228 0.1184 -0.0945 0.0358 0.0259 0.0386 0.0114 0.0312 -0.0609 -0.0070 69 O1 2pz 0.5894 -0.5317 0.4821 -0.2794 -0.1590 -0.0994 -0.0807 -0.1536 0.2830 0.0323 70 O1 2pz -1.5275 0.1750 0.0484 -0.7515 -2.1585 2.0013 1.3085 2.4054 -2.7666 0.2542 71 O1 3d0 -0.0182 -0.0206 0.0578 0.0734 -0.0443 -0.0541 0.0086 -0.0135 -0.0008 -0.0042 72 O1 3d1+ -0.1009 0.0478 -0.0717 0.0691 0.0376 -0.0421 0.0195 -0.0321 -0.0463 0.0014 73 O1 3d2+ 0.0000 -0.0104 -0.0159 -0.0037 -0.0591 -0.0968 0.0141 -0.0136 -0.0044 -0.0282 74 O23 1s 0.5055 -0.1458 -1.6459 -1.0580 0.1519 0.3249 0.3040 -0.1862 0.1003 0.2581 75 O23 1s 1.2962 -0.3746 -3.8504 -2.3434 0.3040 0.8606 0.2853 -0.2167 0.0886 0.6216 76 O23 2px -0.1022 -0.0979 0.0123 0.1648 -0.0060 0.0754 0.1303 -0.0711 0.0204 0.0537 77 O23 2px 0.4833 0.4959 -0.2137 -0.9104 0.1401 -0.0148 -0.6648 0.3110 -0.1149 -0.3345 78 O23 2px -0.5021 0.7398 1.3158 -0.3064 1.3412 2.9577 0.4066 -0.5949 0.2928 -0.9239 79 O23 2py -0.0686 -0.0539 0.1801 0.2374 0.0034 -0.0378 0.1686 -0.0448 0.0307 0.0308 80 O23 2py 0.6169 0.2489 -1.1982 -1.3116 -0.0907 0.0821 -1.0289 0.3354 -0.2230 -0.3196 81 O23 2py 0.4744 -0.2255 0.0281 0.3219 -0.9249 -1.7585 -0.8129 0.3424 -0.3405 -1.7796 82 O23 2pz -0.3864 -0.2025 0.0241 -0.1369 0.0265 -0.0072 -0.0250 0.1037 -0.1122 -0.0191 83 O23 2pz 1.4937 0.8967 -0.2250 0.5852 -0.0808 0.0117 0.1342 -0.4120 0.5018 0.0790 84 O23 2pz -3.8743 -0.8259 -0.5120 -0.6508 1.1141 0.3837 3.5515 7.0805 -5.7058 -0.1568 85 O23 3d2- -0.0517 0.1063 0.1448 -0.0645 0.0863 0.1238 0.0639 -0.0431 0.0254 -0.0646 86 O23 3d1- 0.0677 0.1237 -0.0844 0.0718 -0.0988 0.0526 -0.0121 0.0557 0.0706 0.0081 87 O23 3d0 0.0040 -0.0540 0.1191 0.1561 0.0104 0.0385 0.0368 -0.0306 0.0077 -0.0215 88 O23 3d1+ 0.1002 -0.0541 0.0387 -0.0353 0.1648 -0.0826 0.0196 0.1102 0.0478 -0.0179 89 O23 3d2+ -0.0719 0.1815 0.2206 -0.0888 0.0661 0.0791 -0.0305 0.0073 0.0176 0.0294 90 N12 1s 0.0150 -0.0247 0.0621 0.0049 0.0205 -0.0493 -0.0656 -0.1899 -0.0787 0.5954 91 N12 2px 0.0185 -0.0494 0.4230 -0.4380 -0.4517 -0.2117 -0.0038 -0.0506 -0.0332 -0.0063 92 N12 2px -0.3805 0.0117 -0.0605 -0.0347 -1.2032 -0.3379 0.4098 0.1702 -0.3538 0.1200 93 N12 2py 0.4052 0.0706 -0.0989 -0.0904 0.2893 -0.0133 0.2935 -0.0384 -0.0361 0.1068 94 N12 2py 0.0682 -0.0190 0.0114 0.0538 0.8406 0.3195 1.2587 0.6251 -0.3664 -0.1994 95 N12 2pz -0.3422 -0.0335 -0.0825 0.2986 -0.0096 0.0688 -0.5262 -0.0556 0.2014 0.1476 96 N12 2pz -0.4664 0.0881 -0.5551 0.3332 -0.3897 0.3753 -0.8362 0.5433 0.3403 -0.7225 97 N3 1s 0.0065 0.0126 -0.0360 0.0425 -0.0050 0.0067 -0.0062 -0.0837 -0.0401 0.2512 98 N3 2px -0.0745 -0.1082 0.1078 0.1370 0.2868 -0.0837 -0.2173 -0.0507 -0.0242 0.1688 99 N3 2px 0.1169 -0.0480 -0.0587 0.1305 0.5203 -0.0056 -0.4186 -0.1937 0.2096 -0.2864 100 N3 2pz 0.0065 -0.0220 -0.0385 0.1001 0.1086 0.0165 -0.0730 -0.1158 0.0120 0.1855 101 N3 2pz -0.0527 -0.1845 0.3521 -0.2538 0.4374 -0.0953 -0.4692 0.5706 0.2493 -0.5894 102 N45 1s -0.0473 0.0193 0.0132 0.0469 -0.0411 -0.0090 0.0741 0.1972 0.1142 0.5120 103 N45 2px -0.1631 0.6103 -0.0613 0.0001 0.1986 -0.4107 0.0193 0.0894 0.0664 -0.0124 104 N45 2px 0.1212 0.0496 -0.0012 0.0042 0.4557 -1.1025 -0.0692 -0.2988 0.3771 -0.0483 105 N45 2py -0.3366 -0.0845 -0.1954 -0.2045 -0.1397 0.1579 0.0262 -0.1668 0.0537 0.0759 106 N45 2py -0.3274 -0.0946 0.0052 0.0051 -0.3112 0.5969 0.0225 -1.1962 0.8179 -0.1017 107 N45 2pz -0.3751 0.2325 -0.2435 -0.2053 -0.0042 -0.0472 0.0065 -0.3621 0.2581 -0.1438 108 N45 2pz -0.8998 0.3646 -0.1121 0.0020 -0.3108 -0.0350 0.4927 0.0751 0.7129 0.6379 109 N6 1s 0.0021 -0.0429 0.0216 -0.0007 -0.0128 0.0390 0.0318 0.1026 0.0513 0.2860 110 N6 2px 0.1226 0.2679 0.0772 0.1877 -0.1184 0.0201 -0.0419 0.0106 -0.0680 -0.0059 111 N6 2px 0.0875 0.0455 0.0029 -0.0436 -0.2676 0.5301 0.0120 0.4034 -0.3738 0.0402 112 N6 2pz -0.1474 -0.2670 -0.0744 -0.2032 0.1525 -0.1235 0.0210 -0.0857 0.1469 -0.1127 113 N6 2pz -0.2373 -0.6105 -0.0218 -0.1911 0.2896 -0.3115 0.2781 0.1392 0.3738 0.3284 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0003 0.0004 -0.0001 0.0069 0.0104 -0.0022 0.0044 0.0011 -0.0041 0.0141 2 FE1 1s -0.0369 -0.0246 0.0402 -0.1433 -0.0111 -0.0012 -0.0261 -0.0143 0.0412 -0.0511 3 FE1 1s 0.0683 0.0461 -0.0775 0.2698 0.0127 0.0104 0.0667 0.0357 -0.0928 0.1264 4 FE1 1s -0.2139 -0.0907 0.2067 -0.5720 0.6016 -0.1674 -0.5591 -0.1792 1.0539 -0.5141 5 FE1 1s 1.2185 0.3068 -1.3413 5.8492 -0.7376 -1.5569 -0.8613 -0.9376 -4.5991 1.0674 6 FE1 1s 0.0113 -0.0910 0.0325 0.0541 -0.4334 -0.0705 -0.0233 -0.1371 -0.2999 -0.0870 7 FE1 2px 0.0214 0.0159 0.0222 -0.0041 -0.0030 -0.0505 0.0168 -0.0326 -0.0067 0.0927 8 FE1 2px 0.0002 -0.0049 -0.0135 -0.0001 0.0017 -0.0006 0.0014 -0.0032 -0.0023 0.0221 9 FE1 2px 0.0170 0.0235 0.0642 -0.0041 -0.0095 -0.0592 0.0250 -0.0354 0.0020 0.0624 10 FE1 2px 0.2233 -0.1867 -0.6570 0.0032 0.1162 -0.0058 -0.1387 0.2068 -0.0541 -0.2993 11 FE1 2px -0.4863 -0.1141 0.2404 0.0840 -0.0509 0.2453 -0.0085 0.0896 0.1382 -0.1046 12 FE1 2pz 0.0074 0.0002 -0.0017 0.0294 0.0588 -0.0164 -0.0031 -0.0089 -0.0419 -0.0043 13 FE1 2pz -0.0042 0.0065 -0.0005 0.0044 0.0002 0.0078 0.0127 0.0013 -0.0087 0.0021 14 FE1 2pz 0.0198 -0.0185 -0.0023 0.0177 0.0666 -0.0456 -0.0483 -0.0161 -0.0290 -0.0118 15 FE1 2pz -0.2398 0.2555 0.1156 -0.2036 -0.6367 0.3536 0.4926 0.0612 -0.1987 -0.1434 16 FE1 2pz -0.0429 0.2143 0.0759 -0.6087 1.0855 0.4815 0.6504 0.5588 0.7712 0.2894 17 FE1 3d0 0.0006 0.0013 -0.0045 0.0099 0.0043 0.0029 -0.0019 0.0021 0.0062 0.0017 18 FE1 3d0 0.0009 -0.0017 0.0213 -0.0403 -0.0208 -0.0417 -0.0197 -0.0242 -0.0594 -0.0257 19 FE1 3d0 -0.1447 -0.4343 0.0378 -0.5314 0.2260 1.1182 1.0153 0.5584 1.6974 0.6042 20 FE1 3d1+ -0.0208 -0.0056 0.0097 0.0014 -0.0018 -0.0013 0.0043 0.0034 0.0021 -0.0060 21 FE1 3d1+ 0.1450 0.0339 -0.0536 -0.0055 0.0166 -0.0005 -0.0531 -0.0535 -0.0296 0.0686 22 FE1 3d1+ -0.2512 -0.3596 0.4418 0.0684 -0.1471 -0.3797 -0.0455 0.9724 -0.0280 0.4970 23 FE1 3d2+ 0.0146 0.0112 0.0002 -0.0065 -0.0022 -0.0079 -0.0009 -0.0006 -0.0018 0.0075 24 FE1 3d2+ -0.1053 -0.0491 0.0109 0.0315 0.0090 0.0442 0.0446 -0.0251 0.0277 -0.0754 25 FE1 3d2+ 0.3437 -0.0642 -0.2808 -0.0749 -0.0978 0.2014 -0.6470 1.2947 -0.1804 0.2500 26 FE1 4f0 0.0021 0.0017 -0.0004 0.0045 0.0084 -0.0069 -0.0052 -0.0012 -0.0048 0.0009 27 FE1 4f1+ 0.0156 -0.0111 -0.0179 0.0028 0.0021 0.0020 -0.0062 0.0093 -0.0022 0.0081 28 FE1 4f2+ -0.0004 -0.0092 0.0063 0.0029 -0.0009 -0.0025 0.0074 0.0054 0.0031 -0.0032 29 FE1 4f3+ 0.0008 -0.0033 -0.0011 0.0012 -0.0020 0.0027 0.0036 0.0031 0.0037 0.0050 30 FE2 1s 0.0015 0.0017 -0.0002 0.0016 0.0202 0.0003 0.0066 0.0063 -0.0007 0.0033 31 FE2 1s -0.0010 0.0060 -0.0243 0.0860 -0.0464 -0.0250 -0.0509 -0.0223 -0.0020 -0.0033 32 FE2 1s 0.0008 -0.0135 0.0479 -0.1699 0.0852 0.0595 0.1210 0.0513 -0.0083 0.0136 33 FE2 1s 0.1044 0.1547 -0.1356 0.7192 0.3790 -0.7961 -1.0449 -0.4183 -0.5426 -0.3164 34 FE2 1s -0.9022 -0.1269 1.1065 -5.0086 2.5836 1.5327 1.1519 1.2632 4.1590 -0.4062 35 FE2 1s -0.1235 0.0596 0.0282 -0.3252 -0.1689 0.1445 0.0183 0.0783 0.4077 -0.0637 36 FE2 2px 0.0193 0.0253 0.0041 -0.0108 -0.0048 -0.0315 0.0208 0.0137 0.0000 -0.0433 37 FE2 2px 0.0005 -0.0091 0.0081 0.0036 0.0001 -0.0039 0.0057 0.0015 -0.0005 -0.0136 38 FE2 2px 0.0203 0.0449 -0.0247 -0.0215 -0.0057 -0.0311 0.0135 0.0148 0.0032 -0.0222 39 FE2 2px -0.0131 -0.3189 0.3322 0.1710 0.0306 -0.0390 0.1906 -0.1006 0.0568 0.0841 40 FE2 2px -0.1775 0.1666 -0.2893 -0.0935 -0.0251 -0.1202 -0.0037 -0.2062 -0.1397 0.0448 41 FE2 2pz -0.0043 -0.0053 0.0041 -0.0167 -0.0721 0.0045 0.0038 -0.0177 -0.0461 -0.0224 42 FE2 2pz 0.0004 0.0027 -0.0022 0.0068 -0.0099 -0.0056 -0.0095 -0.0052 -0.0041 -0.0092 43 FE2 2pz -0.0038 -0.0131 0.0113 -0.0368 -0.0578 0.0228 0.0375 -0.0067 -0.0561 -0.0025 44 FE2 2pz 0.0230 0.2437 -0.0467 0.2884 0.6001 -0.3904 -0.4445 -0.0278 -0.0608 -0.1100 45 FE2 2pz -0.4234 0.0247 0.2476 -1.3403 -0.3510 0.1803 -0.3518 0.0373 1.4098 -0.5149 46 FE2 3d0 -0.0017 -0.0002 0.0016 -0.0053 0.0093 -0.0019 -0.0009 -0.0004 -0.0060 -0.0014 47 FE2 3d0 0.0031 0.0033 -0.0057 0.0166 -0.0401 0.0116 -0.0014 0.0022 0.0801 0.0021 48 FE2 3d0 0.1297 0.2742 -0.1014 0.6820 -0.0565 -0.2395 0.1935 -0.1061 -2.5509 0.0477 49 FE2 3d1+ 0.0161 -0.0007 0.0151 0.0019 -0.0008 0.0008 -0.0016 0.0048 -0.0018 -0.0003 50 FE2 3d1+ -0.1043 -0.0128 -0.0830 -0.0050 0.0095 0.0044 0.0200 -0.0617 0.0139 -0.0076 51 FE2 3d1+ 0.0215 0.2505 0.6935 -0.0718 -0.2007 -0.4454 -0.0414 0.8944 0.0190 0.5109 52 FE2 3d2+ 0.0122 0.0081 0.0110 0.0024 0.0009 0.0012 0.0018 -0.0003 -0.0015 -0.0057 53 FE2 3d2+ -0.0797 -0.0362 -0.0580 -0.0185 -0.0086 -0.0297 0.0044 0.0165 0.0122 0.0399 54 FE2 3d2+ 0.2619 -0.2710 0.1279 0.2883 0.2207 0.8895 -0.2736 -1.0372 -0.1435 -0.3269 55 FE2 4f0 -0.0012 0.0013 -0.0010 -0.0002 -0.0051 0.0010 0.0007 -0.0003 -0.0027 -0.0003 56 FE2 4f1+ 0.0071 -0.0135 0.0036 0.0057 0.0016 0.0064 0.0021 -0.0061 0.0005 -0.0042 57 FE2 4f2+ -0.0060 0.0076 0.0101 -0.0003 -0.0019 0.0002 -0.0036 0.0064 -0.0001 0.0011 58 FE2 4f3+ -0.0002 -0.0001 0.0003 -0.0014 -0.0008 0.0024 0.0041 0.0006 -0.0071 0.0007 59 H1 1s 0.4283 -0.0339 -0.0311 0.0623 0.1506 -0.2943 0.1118 -0.0636 0.0736 -0.0899 60 H1 1s -1.7635 0.2155 0.1749 -0.3129 -0.8206 1.5439 -0.7256 0.2982 -0.4151 0.5385 61 H23 1s -0.3872 0.0682 -0.0034 0.0869 0.2539 0.0553 -0.4573 -0.0184 -0.0581 0.0477 62 H23 1s 1.5714 -0.2570 0.0249 -0.4936 -1.3945 -0.4505 2.4073 0.0479 0.4487 -0.3606 63 O1 1s -0.0030 -0.0094 0.0068 0.0010 0.0033 -0.1069 0.2836 0.0087 -0.0440 0.0782 64 O1 1s 0.2193 -0.0726 -0.0043 0.0344 0.1034 -0.5675 0.8695 -0.0500 -0.0198 0.1292 65 O1 2px 0.0368 -0.0019 0.0044 -0.0010 -0.0090 0.0164 0.0065 0.0046 -0.0102 0.0126 66 O1 2px -0.0570 -0.0325 -0.0454 0.0396 0.1354 -0.1881 0.0067 -0.0437 0.0892 -0.1211 67 O1 2px 1.9347 -0.2837 -0.1577 0.3463 0.9308 -1.6799 1.1436 -0.2140 0.3552 -0.4105 68 O1 2pz 0.0127 0.0027 -0.0153 -0.0200 0.0028 -0.0059 -0.0032 0.0262 -0.0089 -0.0313 69 O1 2pz -0.0602 -0.0179 0.0988 0.1441 -0.0285 0.0359 0.0296 -0.1654 0.1178 0.2519 70 O1 2pz -0.0753 -0.2639 0.3052 -1.2013 0.4876 0.6895 0.5736 -0.2167 1.3795 -0.9326 71 O1 3d0 0.0157 0.0344 0.0168 -0.0125 -0.0089 -0.0348 0.0194 -0.0087 0.0066 0.0031 72 O1 3d1+ -0.0087 -0.0045 0.0026 -0.0008 -0.0022 0.0097 -0.0023 -0.0069 -0.0036 -0.0054 73 O1 3d2+ 0.0008 0.0200 0.0091 -0.0126 -0.0239 0.0032 0.0052 0.0005 -0.0015 0.0034 74 O23 1s 0.0157 0.0117 -0.0194 0.0682 0.0530 0.3647 0.1037 0.1183 -0.2235 0.0817 75 O23 1s -0.1588 0.0949 -0.0444 0.2258 0.3162 1.0084 -0.1883 0.2938 -0.6237 0.2417 76 O23 2px -0.0227 0.0293 0.0116 0.0000 0.0102 0.0070 -0.0238 -0.0017 0.0006 -0.0080 77 O23 2px 0.1355 -0.1944 -0.0775 -0.0006 -0.1226 0.0121 0.2141 0.0179 0.0083 0.0151 78 O23 2px 1.3195 -0.0346 0.1114 -0.2580 -0.6846 -0.0895 0.7663 0.1212 0.2461 -0.4292 79 O23 2py 0.0580 -0.0346 -0.0081 0.0089 0.0145 -0.0167 -0.0363 -0.0047 0.0084 0.0035 80 O23 2py -0.1707 0.1555 0.0451 -0.0935 -0.2111 0.0564 0.3682 0.0278 -0.0022 -0.0531 81 O23 2py 1.1643 -0.3210 0.0056 -0.5504 -1.4192 -1.0254 2.0933 -0.1976 0.7888 -0.4214 82 O23 2pz -0.0130 -0.0119 0.0314 -0.0375 0.0027 -0.0121 -0.0071 -0.0291 -0.0153 0.0159 83 O23 2pz 0.0709 0.0677 -0.2199 0.2546 -0.0395 0.0782 0.0268 0.2133 0.1918 -0.0972 84 O23 2pz -0.6017 -0.5598 0.6306 -2.9000 0.5655 0.8025 0.4449 1.0422 2.9544 0.7014 85 O23 3d2- 0.0071 -0.0382 -0.0087 -0.0074 -0.0390 0.0140 0.0206 0.0026 0.0028 -0.0031 86 O23 3d1- -0.0137 0.0054 0.0037 0.0064 0.0096 0.0292 0.0062 -0.0343 0.0182 -0.0149 87 O23 3d0 -0.0182 -0.0398 -0.0163 0.0080 -0.0043 0.0316 -0.0274 0.0065 -0.0027 -0.0028 88 O23 3d1+ -0.0014 0.0035 -0.0012 -0.0129 -0.0081 -0.0243 -0.0113 0.0609 0.0012 0.0245 89 O23 3d2+ 0.0305 -0.0195 -0.0042 0.0133 0.0271 -0.0123 -0.0021 0.0005 -0.0025 0.0046 90 N12 1s 0.5477 0.0337 -0.2018 -1.0301 -0.1686 0.1634 -0.4282 -0.1138 0.0180 -0.0916 91 N12 2px 0.1128 -0.2272 -0.1504 0.0526 0.0509 0.0869 -0.1875 0.4636 -0.0821 -0.5047 92 N12 2px -0.2193 0.4259 0.2073 -0.3058 -0.0614 0.0582 0.5198 -1.3360 0.4073 1.0841 93 N12 2py -0.0725 0.2733 0.1440 -0.1994 -0.0019 -0.1594 -0.1104 -0.4370 -0.0821 -0.1152 94 N12 2py 0.2204 -0.5404 -0.2784 -0.0472 -0.0876 0.5280 0.2750 1.3583 0.5194 0.3386 95 N12 2pz 0.1362 -0.2020 -0.1171 -0.1028 -0.1444 0.2579 0.2354 0.2373 0.1740 0.4647 96 N12 2pz -0.1172 0.4313 0.1929 -0.2232 0.0949 -0.7915 -0.9094 -0.8797 -0.6464 -1.4538 97 N3 1s -0.3883 -0.6847 0.3920 -0.1850 -0.0144 -0.4031 0.0323 0.0679 -0.0037 -0.0220 98 N3 2px -0.1645 0.1666 0.0835 0.0192 -0.0149 0.2455 0.2462 -0.0210 0.1562 -0.2926 99 N3 2px 0.4373 -0.2039 -0.2901 0.1226 0.0686 -0.6443 -0.7168 0.1321 -0.5906 0.6318 100 N3 2pz -0.1203 -0.0423 0.1050 -0.0116 -0.0058 0.0621 0.1649 -0.0059 0.0661 -0.1227 101 N3 2pz -0.0187 -0.0790 0.0531 -0.1647 -0.1334 -0.4039 -0.5482 0.0857 -0.2403 0.1435 102 N45 1s 0.4350 0.0802 0.5590 0.6585 -0.7743 -0.0098 -0.4277 0.0072 0.1065 0.0095 103 N45 2px 0.0629 -0.2950 -0.1100 0.1318 0.0432 0.2315 -0.1525 -0.4069 0.1790 0.1267 104 N45 2px -0.1010 0.5854 0.3549 -0.1328 -0.2705 -0.6664 0.2913 1.2186 -0.6441 -0.1754 105 N45 2py -0.0781 0.3304 0.1346 -0.0048 -0.1399 -0.2568 -0.1448 0.2949 0.3001 0.0304 106 N45 2py 0.2856 -0.5774 -0.1992 0.3494 0.1282 0.6444 0.2209 -0.9760 -1.1460 -0.1614 107 N45 2pz -0.1749 0.2008 -0.0745 -0.0922 0.1726 -0.1956 -0.2296 0.0905 0.5249 0.0987 108 N45 2pz 0.2447 -0.2802 -0.0211 0.0659 0.0584 0.4747 0.7543 -0.2553 -1.8526 -0.2087 109 N6 1s -0.3298 -0.0775 -0.7582 0.1522 -0.3570 -0.2718 0.0447 -0.1517 0.0490 -0.0693 110 N6 2px -0.0233 0.1400 0.1131 -0.0768 0.0189 0.0014 0.0376 0.0793 -0.1467 0.1246 111 N6 2px 0.1147 -0.2765 0.0048 0.0584 0.0998 0.1476 -0.1028 -0.1745 0.5943 -0.2943 112 N6 2pz 0.1170 -0.1877 0.0436 0.0757 0.1305 0.0750 -0.1086 -0.1129 0.2388 -0.1467 113 N6 2pz -0.1029 0.3335 0.1509 -0.1642 -0.0986 -0.1542 0.3538 0.4444 -0.8587 0.4422 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0026 -0.0453 -0.0062 0.0021 -0.0056 -0.0126 0.0040 0.0254 -0.1758 0.8091 2 FE1 1s 0.0007 0.0510 -0.0067 -0.0067 -0.0394 -0.0023 0.0144 0.0197 -0.1691 0.8240 3 FE1 1s 0.0010 -0.1618 0.0050 0.0169 0.0745 -0.0097 -0.0158 -0.0051 0.0991 -0.5081 4 FE1 1s -0.2272 1.4434 -0.0313 -0.0942 -0.2428 0.0491 -0.0275 -0.1552 0.3337 0.4133 5 FE1 1s -0.1733 -0.1859 0.9546 0.2840 -1.2541 -0.1833 -0.4909 1.4974 -8.3663 0.2847 6 FE1 1s 0.0510 -0.0836 0.1309 0.0511 -0.0708 -0.0155 -0.1458 0.1358 -0.8724 0.0609 7 FE1 2px -0.0021 -0.0128 -0.3820 0.1266 -0.0794 1.0704 -0.4584 0.1465 0.0254 0.0017 8 FE1 2px 0.0046 -0.0061 -0.2570 0.0852 -0.0540 0.7379 -0.3168 0.1130 0.0203 0.0013 9 FE1 2px -0.0182 0.0014 0.1470 -0.0461 0.0306 -0.4417 0.1909 -0.0944 -0.0169 -0.0007 10 FE1 2px 0.1459 -0.1334 0.5888 -0.0060 -0.0348 0.5264 -0.2946 0.2634 0.1083 -0.0038 11 FE1 2px -0.0751 0.4011 -1.1152 0.5326 0.0902 -0.6151 0.3216 3.2583 0.2978 -0.0494 12 FE1 2pz -0.0002 0.0252 -0.0244 0.2043 1.1320 -0.1334 -0.4456 -0.0618 0.0696 -0.0095 13 FE1 2pz 0.0005 0.0064 -0.0174 0.1405 0.7837 -0.0935 -0.3123 -0.0462 0.0558 -0.0141 14 FE1 2pz -0.0022 0.0180 0.0119 -0.0850 -0.4827 0.0568 0.1927 0.0350 -0.0511 0.0253 15 FE1 2pz 0.1374 -0.2866 0.0197 0.1418 0.7643 0.0634 -0.0099 -0.0727 0.1967 -0.0168 16 FE1 2pz 0.0519 -0.8390 -0.4689 -0.1749 0.1958 0.0070 0.4090 -0.5205 3.9393 -0.2302 17 FE1 3d0 -0.0019 0.0033 0.0010 0.0008 0.0044 0.0008 -0.0004 -0.0009 0.0005 0.0019 18 FE1 3d0 0.0206 -0.0562 -0.0097 -0.0068 -0.0336 -0.0198 -0.0262 0.0113 -0.0090 -0.0278 19 FE1 3d0 -0.3949 1.1332 -0.0026 -0.0780 -0.1944 0.0909 0.0760 -0.2450 0.2032 0.0334 20 FE1 3d1+ 0.0023 0.0032 -0.0035 -0.0029 0.0010 -0.0013 0.0010 0.0040 0.0003 0.0001 21 FE1 3d1+ -0.0324 -0.0350 0.0046 0.0215 -0.0067 0.0064 -0.0042 -0.0265 -0.0046 -0.0011 22 FE1 3d1+ 0.3479 0.0922 0.0710 -0.0167 -0.0022 -0.0698 0.0350 -0.6266 -0.0701 0.0087 23 FE1 3d2+ 0.0034 -0.0015 -0.0007 -0.0009 0.0002 0.0004 -0.0001 -0.0036 -0.0013 0.0000 24 FE1 3d2+ -0.0255 0.0167 0.0127 -0.0034 -0.0008 -0.0008 -0.0002 0.0127 0.0091 0.0006 25 FE1 3d2+ 0.4812 0.1363 -0.4332 0.1430 0.0465 -0.0855 0.0584 0.7984 -0.0008 -0.0124 26 FE1 4f0 -0.0004 0.0013 0.0002 0.0012 0.0050 0.0011 0.0036 0.0004 0.0019 0.0051 27 FE1 4f1+ -0.0011 -0.0014 0.0039 -0.0024 0.0002 0.0007 -0.0004 -0.0001 -0.0004 -0.0001 28 FE1 4f2+ 0.0009 0.0032 -0.0007 0.0024 -0.0001 -0.0022 0.0010 0.0037 0.0005 0.0000 29 FE1 4f3+ -0.0008 -0.0019 -0.0009 -0.0007 -0.0031 -0.0001 0.0016 0.0000 0.0021 0.0023 30 FE2 1s 0.0060 -0.0456 -0.0099 0.0015 0.0106 -0.0017 0.0113 0.0166 0.1318 1.5159 31 FE2 1s -0.0159 0.0373 0.0028 0.0064 0.0217 0.0175 0.0422 0.0131 0.1247 1.5660 32 FE2 1s 0.0404 -0.1296 -0.0181 -0.0119 -0.0372 -0.0369 -0.0675 -0.0030 -0.0723 -0.9940 33 FE2 1s -0.1824 1.2096 0.1443 0.0724 0.1592 0.1181 0.1238 0.0473 -0.3252 0.9253 34 FE2 1s -0.0420 0.5195 -0.9595 -0.2971 1.0935 0.2836 0.8889 -1.4245 8.7042 -0.7512 35 FE2 1s 0.0317 -0.1146 -0.0760 -0.0448 0.1092 0.0065 0.0219 -0.2085 0.5770 0.0000 36 FE2 2px -0.0887 -0.0159 -0.1613 1.1642 -0.2317 -0.1553 0.0401 -0.2944 -0.0012 0.0017 37 FE2 2px -0.0255 -0.0045 -0.1138 0.7961 -0.1594 -0.1105 0.0297 -0.2214 -0.0015 0.0014 38 FE2 2px -0.0576 -0.0109 0.0788 -0.4647 0.0948 0.0758 -0.0236 0.1684 0.0029 -0.0014 39 FE2 2px 0.5319 0.0765 0.5076 0.3433 -0.1107 -0.0493 -0.0299 -0.6255 0.0271 0.0111 40 FE2 2px -0.1314 0.0010 -2.4410 -0.8709 0.1252 -0.3354 0.4107 -2.3703 -0.5400 0.0275 41 FE2 2pz 0.0167 -0.0165 0.0879 0.1275 0.4445 0.4949 1.0376 -0.0143 0.0593 0.0044 42 FE2 2pz 0.0054 -0.0005 0.0600 0.0876 0.3058 0.3448 0.7240 -0.0110 0.0491 0.0152 43 FE2 2pz 0.0081 -0.0239 -0.0357 -0.0532 -0.1891 -0.2149 -0.4515 0.0102 -0.0484 -0.0420 44 FE2 2pz -0.0287 0.3007 0.0676 0.1222 0.5252 0.2758 0.5259 -0.0282 0.1955 0.2782 45 FE2 2pz -0.0998 0.7447 -0.3491 -0.1760 0.3100 0.0002 0.0527 -0.6875 3.9808 -0.0501 46 FE2 3d0 0.0001 0.0026 -0.0007 -0.0007 -0.0027 -0.0016 -0.0025 0.0006 -0.0012 -0.0037 47 FE2 3d0 0.0015 -0.0415 -0.0031 0.0080 0.0445 0.0040 0.0019 -0.0036 0.0045 0.0063 48 FE2 3d0 0.0198 0.6602 0.1869 0.0556 0.0285 0.0871 0.1701 0.0682 -0.0248 0.2316 49 FE2 3d1+ -0.0044 -0.0004 0.0015 0.0014 -0.0003 0.0032 -0.0016 0.0012 0.0001 0.0001 50 FE2 3d1+ 0.0350 0.0021 0.0003 -0.0179 0.0025 -0.0201 0.0099 -0.0211 -0.0004 0.0000 51 FE2 3d1+ 0.3656 0.2040 -0.4840 -0.0418 0.0212 -0.1978 0.1373 -0.5064 -0.0933 0.0064 52 FE2 3d2+ -0.0020 -0.0005 0.0028 0.0016 -0.0004 0.0001 -0.0002 0.0028 -0.0003 0.0000 53 FE2 3d2+ 0.0145 0.0088 -0.0103 -0.0134 0.0039 -0.0056 0.0035 -0.0116 0.0027 0.0001 54 FE2 3d2+ 0.1768 -0.1170 -0.5985 -0.0995 -0.0171 -0.0833 0.0946 -0.6440 -0.1458 0.0076 55 FE2 4f0 0.0012 -0.0022 0.0003 0.0009 0.0045 -0.0001 -0.0011 -0.0005 0.0021 -0.0032 56 FE2 4f1+ -0.0018 -0.0002 0.0027 0.0007 -0.0002 -0.0014 0.0005 -0.0015 0.0003 0.0001 57 FE2 4f2+ 0.0025 0.0013 0.0010 0.0022 -0.0003 -0.0019 0.0006 0.0020 0.0008 0.0000 58 FE2 4f3+ 0.0008 -0.0011 0.0003 0.0004 0.0009 0.0013 0.0029 0.0004 -0.0019 0.0037 59 H1 1s 0.1017 0.2534 0.0621 0.0232 -0.0196 0.0332 0.0006 -0.0121 0.0111 0.0031 60 H1 1s -0.5959 -1.5899 -1.0979 -0.0288 0.1330 -0.2869 0.0565 0.2470 -0.1459 -0.1518 61 H23 1s -0.2307 0.3955 -0.0190 -0.0276 -0.0148 0.0073 0.0424 -0.0199 0.0098 0.0055 62 H23 1s 1.4202 -2.6601 0.8068 0.0610 0.1060 -0.0132 -0.3885 -0.0230 -0.0094 -0.2849 63 O1 1s -0.1370 0.0698 0.2092 -0.0100 -0.0047 0.0311 -0.0327 -0.0383 0.0190 -0.0479 64 O1 1s -0.3367 0.3746 0.7589 -0.0626 0.0005 0.0778 -0.1324 -0.1345 0.0751 -0.1321 65 O1 2px -0.0087 -0.0247 -0.0140 0.0224 -0.0058 0.0144 -0.0023 0.0020 -0.0010 -0.0146 66 O1 2px 0.1020 0.3131 0.1419 -0.0634 -0.0213 0.0124 0.0524 -0.0327 0.0205 0.1481 67 O1 2px 0.5495 1.5083 2.9362 0.1853 -0.2651 0.7819 -0.3723 -0.6857 0.3353 0.2111 68 O1 2pz -0.0111 -0.0030 0.0065 0.0023 0.0048 0.0034 -0.0008 0.0065 -0.0013 -0.0027 69 O1 2pz 0.0878 0.0272 -0.0180 0.0429 0.0132 -0.0592 0.0441 -0.0629 0.0380 0.0299 70 O1 2pz -0.4873 0.0124 -0.3575 -0.3357 0.0895 0.0868 0.0704 -1.7138 0.2516 -0.0858 71 O1 3d0 -0.0097 0.0091 -0.0011 -0.0005 -0.0041 0.0026 0.0093 0.0024 0.0002 0.0021 72 O1 3d1+ -0.0002 0.0012 0.0048 0.0056 -0.0049 -0.0031 -0.0027 0.0277 0.0005 -0.0067 73 O1 3d2+ 0.0036 -0.0243 0.0013 0.0044 -0.0002 0.0025 -0.0041 -0.0011 -0.0008 -0.0093 74 O23 1s 0.0821 0.2046 -0.1789 0.0092 -0.0001 -0.0249 0.0169 -0.0002 -0.0144 -0.0972 75 O23 1s 0.0926 0.8556 -0.6592 0.0628 0.0177 -0.0839 -0.0005 0.0037 -0.0302 -0.2717 76 O23 2px 0.0049 0.0197 0.0132 0.0132 -0.0031 0.0132 -0.0110 -0.0085 -0.0009 0.0147 77 O23 2px 0.0330 -0.2491 -0.1365 -0.0546 0.0492 -0.1059 -0.0084 0.0618 -0.0031 -0.1480 78 O23 2px 1.5015 -1.6816 2.6876 0.2555 -0.0642 0.5819 -0.7153 -0.6124 0.0457 -0.1759 79 O23 2py -0.0276 0.0301 -0.0212 0.0185 0.0000 0.0069 -0.0094 0.0043 -0.0034 0.0250 80 O23 2py 0.2841 -0.4325 0.1731 -0.0296 0.0424 -0.0385 -0.1104 -0.0354 0.0209 -0.2529 81 O23 2py 0.8081 -2.5361 1.4974 0.1133 0.0927 0.1595 -0.5916 -0.1756 0.0218 -0.3252 82 O23 2pz 0.0238 0.0019 -0.0071 0.0012 0.0100 -0.0017 0.0040 -0.0042 -0.0023 -0.0054 83 O23 2pz -0.1829 -0.0295 0.0190 -0.0362 0.0469 0.0808 -0.0028 0.0273 0.0712 0.0592 84 O23 2pz 0.4289 0.6816 0.0339 0.2432 0.2652 0.0655 0.0440 1.2010 1.1397 -0.2397 85 O23 3d2- 0.0070 -0.0438 0.0185 -0.0067 0.0040 -0.0047 -0.0038 0.0004 -0.0030 -0.0160 86 O23 3d1- -0.0055 0.0040 0.0077 0.0013 0.0082 0.0096 0.0005 0.0162 0.0089 0.0112 87 O23 3d0 0.0058 0.0135 0.0069 -0.0008 -0.0086 0.0095 0.0154 -0.0044 0.0010 0.0046 88 O23 3d1+ 0.0090 0.0075 0.0004 0.0150 0.0056 -0.0125 0.0080 0.0194 0.0042 0.0062 89 O23 3d2+ -0.0092 0.0148 0.0406 -0.0035 -0.0009 0.0053 -0.0022 -0.0060 -0.0005 0.0093 90 N12 1s -0.0299 0.0429 -0.0470 0.0040 -0.0353 -0.0296 0.0274 0.1425 0.1577 -0.0050 91 N12 2px 0.2539 0.0074 -0.1194 0.0233 0.0030 0.0014 -0.0001 0.1164 0.0114 -0.0001 92 N12 2px -0.7271 0.0225 0.6110 -0.1016 0.0231 0.1010 -0.0617 -0.6467 -0.0252 0.0314 93 N12 2py -0.0262 -0.0971 0.0238 -0.0038 0.0048 -0.0038 -0.0114 0.0196 0.0191 0.0021 94 N12 2py 0.1358 0.4639 -0.0639 0.0160 0.0833 0.0986 -0.0006 -0.1607 -0.0640 0.0421 95 N12 2pz -0.1516 0.1146 -0.0225 0.0081 0.0165 -0.0149 0.0200 0.0071 0.0962 0.0015 96 N12 2pz 0.4068 -0.4454 0.2119 -0.0302 0.0413 0.1322 -0.1777 -0.1482 -0.5574 0.0270 97 N3 1s 0.0457 -0.0244 0.0181 -0.0288 -0.0335 0.0256 -0.0007 -0.1593 0.0836 -0.0023 98 N3 2px 0.0577 0.1252 -0.0302 0.0011 -0.0129 0.0277 -0.0029 0.0305 0.0055 0.0004 99 N3 2px -0.0319 -0.4505 0.2211 -0.0359 -0.0489 0.0243 -0.0491 -0.2600 -0.0161 -0.0288 100 N3 2pz 0.0425 0.0174 0.0123 -0.0155 -0.0077 0.0196 -0.0034 -0.0701 0.0557 0.0002 101 N3 2pz 0.0255 -0.0143 -0.1509 0.0991 0.0728 -0.1531 0.0255 0.4073 -0.2769 0.0089 102 N45 1s 0.0377 0.0823 -0.0778 -0.0340 0.0285 -0.0005 0.0453 -0.1009 -0.1818 0.0161 103 N45 2px 0.5142 0.0369 -0.1419 0.0100 -0.0042 -0.0277 0.0170 -0.0962 -0.0313 0.0032 104 N45 2px -1.1395 0.0144 0.7460 0.0326 -0.0398 0.1100 -0.1382 0.4237 0.1697 0.0482 105 N45 2py -0.0249 -0.0293 0.0143 -0.0006 0.0107 -0.0064 -0.0054 0.0034 -0.0333 0.0034 106 N45 2py 0.1107 0.1560 0.0752 0.0733 -0.1242 -0.0064 -0.0614 0.0271 0.1476 0.0904 107 N45 2pz 0.2774 -0.0139 0.0138 0.0209 0.0184 0.0008 0.0156 0.0085 0.0785 -0.0041 108 N45 2pz -0.6277 0.0941 -0.1581 -0.1257 -0.0119 0.0436 0.0744 -0.0890 -0.5059 -0.0264 109 N6 1s -0.0291 0.0317 0.1276 0.0576 0.0007 0.0344 -0.0122 0.1192 -0.0575 0.0065 110 N6 2px 0.2390 0.0763 -0.0564 0.0025 -0.0035 -0.0185 0.0179 -0.0425 0.0129 -0.0018 111 N6 2px -0.4813 -0.2560 0.3839 0.0990 0.0266 0.1021 -0.0543 0.2009 -0.0170 -0.0534 112 N6 2pz -0.3145 -0.1015 -0.0423 -0.0246 0.0140 0.0106 0.0105 -0.0317 0.0242 -0.0018 113 N6 2pz 0.7722 0.3018 0.3250 0.1796 -0.0414 0.0001 -0.0014 0.2198 -0.1595 -0.0153 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5102 -0.0145 0.0697 2 FE1 1s -1.5779 -0.0196 0.0900 3 FE1 1s 1.0269 0.0248 -0.0830 4 FE1 1s -1.0921 -0.0269 0.4243 5 FE1 1s 2.0512 -3.8582 -6.9735 6 FE1 1s -0.1020 -0.2363 -5.0762 7 FE1 2px -0.0063 0.0035 0.0028 8 FE1 2px -0.0052 0.0032 0.0024 9 FE1 2px 0.0047 -0.0037 -0.0020 10 FE1 2px -0.0157 0.0051 0.0266 11 FE1 2px -0.0177 0.2195 -0.0098 12 FE1 2pz -0.0048 0.0331 0.0031 13 FE1 2pz 0.0069 0.0274 0.0030 14 FE1 2pz -0.0364 -0.0258 -0.0051 15 FE1 2pz 0.4698 0.0453 0.1295 16 FE1 2pz -0.5065 1.5119 3.9055 17 FE1 3d0 0.0099 -0.0005 -0.0008 18 FE1 3d0 -0.0536 0.0103 0.0011 19 FE1 3d0 -0.3923 -0.1329 0.2321 20 FE1 3d1+ -0.0002 0.0003 0.0000 21 FE1 3d1+ 0.0026 -0.0015 0.0010 22 FE1 3d1+ 0.0058 -0.0565 -0.0099 23 FE1 3d2+ 0.0001 -0.0004 -0.0006 24 FE1 3d2+ -0.0015 0.0027 0.0035 25 FE1 3d2+ 0.0010 0.0176 -0.0338 26 FE1 4f0 0.0013 0.0013 -0.0002 27 FE1 4f1+ 0.0003 -0.0004 0.0002 28 FE1 4f2+ -0.0001 0.0001 -0.0001 29 FE1 4f3+ -0.0037 0.0016 0.0006 30 FE2 1s 0.8103 -0.0130 -0.0258 31 FE2 1s 0.8583 -0.0190 -0.0384 32 FE2 1s -0.5727 0.0240 0.0414 33 FE2 1s 0.6742 -0.2551 -0.3575 34 FE2 1s -1.9315 1.8811 7.3869 35 FE2 1s 0.1044 2.1476 4.6599 36 FE2 2px 0.0008 -0.0046 0.0030 37 FE2 2px 0.0007 -0.0041 0.0024 38 FE2 2px -0.0008 0.0043 -0.0016 39 FE2 2px -0.0038 -0.0442 0.0122 40 FE2 2px 0.0495 -0.0767 -0.0348 41 FE2 2pz -0.0095 -0.0099 0.0089 42 FE2 2pz -0.0024 -0.0072 0.0083 43 FE2 2pz -0.0153 0.0026 -0.0119 44 FE2 2pz 0.3750 0.1119 0.1261 45 FE2 2pz -0.5705 1.4374 3.9451 46 FE2 3d0 -0.0092 0.0003 0.0019 47 FE2 3d0 0.0602 0.0076 -0.0110 48 FE2 3d0 0.2988 -0.2163 -0.1112 49 FE2 3d1+ 0.0000 -0.0008 -0.0005 50 FE2 3d1+ 0.0001 0.0037 0.0025 51 FE2 3d1+ 0.0053 -0.0364 -0.0079 52 FE2 3d2+ 0.0002 -0.0003 -0.0005 53 FE2 3d2+ -0.0013 0.0011 0.0032 54 FE2 3d2+ 0.0199 -0.0079 -0.0207 55 FE2 4f0 0.0038 -0.0003 0.0003 56 FE2 4f1+ 0.0000 -0.0001 0.0001 57 FE2 4f2+ -0.0001 0.0001 0.0001 58 FE2 4f3+ 0.0016 0.0008 -0.0006 59 H1 1s -0.0026 -0.0082 -0.0002 60 H1 1s 0.0669 0.1409 -0.0469 61 H23 1s -0.0025 -0.0138 -0.0034 62 H23 1s 0.0829 0.2118 -0.0233 63 O1 1s 0.0139 0.0232 -0.0017 64 O1 1s 0.0359 0.0409 0.0010 65 O1 2px 0.0049 -0.0044 -0.0007 66 O1 2px -0.0510 0.0085 0.0111 67 O1 2px -0.1040 -0.4269 0.1335 68 O1 2pz -0.0087 -0.0006 0.0024 69 O1 2pz 0.0971 0.0066 -0.0141 70 O1 2pz -0.3654 0.1204 0.5811 71 O1 3d0 -0.0010 0.0013 -0.0004 72 O1 3d1+ -0.0215 -0.0010 -0.0023 73 O1 3d2+ 0.0031 0.0013 -0.0007 74 O23 1s 0.0325 0.0591 -0.0179 75 O23 1s 0.0905 0.1270 -0.0470 76 O23 2px -0.0046 0.0030 -0.0008 77 O23 2px 0.0477 0.0001 -0.0008 78 O23 2px 0.0440 0.2209 -0.0757 79 O23 2py -0.0073 0.0071 -0.0003 80 O23 2py 0.0752 -0.0164 -0.0024 81 O23 2py 0.0884 0.5466 -0.0723 82 O23 2pz -0.0171 -0.0013 0.0049 83 O23 2pz 0.1899 0.0143 -0.0302 84 O23 2pz -0.7822 0.4327 1.1753 85 O23 3d2- 0.0056 0.0024 -0.0019 86 O23 3d1- 0.0361 0.0053 0.0044 87 O23 3d0 -0.0020 0.0017 -0.0004 88 O23 3d1+ 0.0206 0.0016 0.0015 89 O23 3d2+ -0.0026 -0.0038 -0.0008 90 N12 1s -0.0403 0.1109 -0.0056 91 N12 2px -0.0054 0.0261 -0.0184 92 N12 2px -0.0496 -0.1520 0.1260 93 N12 2py -0.0047 0.0388 -0.0275 94 N12 2py -0.0988 -0.2318 0.1754 95 N12 2pz -0.0105 0.0428 0.0103 96 N12 2pz 0.0089 -0.2125 -0.1615 97 N3 1s -0.0198 0.0517 0.0072 98 N3 2px -0.0037 -0.0153 0.0110 99 N3 2px 0.0756 0.0898 -0.0915 100 N3 2pz -0.0088 0.0259 0.0074 101 N3 2pz 0.0126 -0.1044 -0.0953 102 N45 1s 0.0382 0.0557 -0.0236 103 N45 2px 0.0034 0.0237 0.0049 104 N45 2px 0.0198 -0.1483 -0.0318 105 N45 2py 0.0028 0.0369 0.0115 106 N45 2py 0.0579 -0.2298 -0.0725 107 N45 2pz -0.0093 -0.0060 0.0148 108 N45 2pz 0.0307 -0.0364 -0.1773 109 N6 1s 0.0162 0.0305 -0.0122 110 N6 2px -0.0019 -0.0243 -0.0074 111 N6 2px -0.0353 0.1432 0.0472 112 N6 2pz -0.0025 0.0014 0.0101 113 N6 2pz 0.0036 -0.0313 -0.0918 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9902 1.9894 1.9879 1.9872 1.9852 1.9736 1.9706 1.9704 1.9662 1.0223 1 FE1 2py 0.0677 0.0333 -0.0055 0.0805 -0.0003 -0.0075 0.0041 0.0129 -0.0061 0.0003 2 FE1 2py 0.4446 0.2194 -0.0360 0.5359 -0.0021 -0.0513 0.0285 0.0892 -0.0421 0.0023 3 FE1 2py 0.2298 0.1124 -0.0024 0.3049 -0.0043 -0.0192 0.0133 0.0425 -0.0163 -0.0032 4 FE1 2py 0.0295 -0.0118 -0.0011 -0.0082 0.0341 0.0065 -0.0167 -0.0552 0.0742 -0.0251 5 FE1 2py 0.1331 0.0939 -0.0947 -0.1852 -0.0556 -0.0065 0.0026 0.0026 -0.0190 0.0233 6 FE1 3d2- 0.0106 0.0086 -0.0220 -0.0191 -0.0017 0.0179 0.0117 0.0446 -0.0229 0.1773 7 FE1 3d2- 0.0195 0.0130 -0.0232 -0.0282 -0.0045 0.0181 0.0068 0.0264 -0.0174 0.0612 8 FE1 3d2- 0.0369 -0.0071 -0.0529 -0.0403 0.0709 -0.0485 0.0033 0.0054 0.0068 0.0091 9 FE1 3d1- 0.0120 0.0154 -0.0306 -0.0274 -0.0026 -0.0307 0.0152 0.0479 -0.0137 -0.5942 10 FE1 3d1- 0.0264 0.0227 -0.0351 -0.0417 -0.0051 -0.0226 0.0083 0.0243 -0.0165 -0.1896 11 FE1 3d1- 0.1158 0.0846 -0.0768 -0.1661 -0.0655 0.0036 0.0115 0.0383 -0.0614 0.0614 12 FE1 4f3- 0.0002 0.0001 -0.0002 -0.0004 -0.0001 0.0000 0.0015 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0011 -0.0004 -0.0019 0.0003 -0.0001 14 FE1 4f1- -0.0027 -0.0017 0.0007 -0.0034 0.0001 0.0009 -0.0004 -0.0013 -0.0008 0.0002 15 FE2 2py 0.0249 -0.0814 -0.0368 0.0104 -0.0625 -0.0077 0.0002 0.0010 0.0173 -0.0007 16 FE2 2py 0.1641 -0.5383 -0.2447 0.0690 -0.4205 -0.0536 0.0012 0.0066 0.1203 -0.0055 17 FE2 2py 0.0826 -0.2736 -0.1116 0.0363 -0.2240 -0.0171 0.0017 0.0043 0.0419 0.0037 18 FE2 2py 0.0460 -0.0194 -0.0179 -0.0430 0.0465 0.0368 0.0000 0.0312 -0.1416 0.0283 19 FE2 2py 0.0079 -0.1162 -0.0628 0.0447 0.2483 -0.0343 -0.0087 -0.0267 0.0139 -0.0234 20 FE2 3d2- 0.0014 -0.0100 -0.0197 0.0073 0.0395 0.0399 -0.0051 0.0081 0.0962 -0.2725 21 FE2 3d2- -0.0002 -0.0158 -0.0175 0.0098 0.0453 0.0282 -0.0032 0.0023 0.0594 -0.0709 22 FE2 3d2- 0.0640 0.0017 -0.0631 -0.0699 0.0537 0.0080 -0.0032 0.0125 0.0271 0.0091 23 FE2 3d1- 0.0033 0.0159 0.0370 -0.0079 -0.0622 0.0530 -0.0056 -0.0178 -0.1007 -0.5860 24 FE2 3d1- 0.0007 0.0259 0.0350 -0.0100 -0.0744 0.0352 -0.0014 -0.0050 -0.0581 -0.1315 25 FE2 3d1- 0.0298 0.0962 0.0209 -0.0778 -0.1826 0.0563 0.0002 0.0379 -0.0789 0.0644 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0005 0.0001 0.0019 -0.0005 0.0001 0.0001 27 FE2 4f2- -0.0005 0.0009 -0.0003 0.0002 -0.0014 0.0015 0.0002 0.0011 0.0022 0.0003 28 FE2 4f1- 0.0005 -0.0005 0.0004 0.0000 0.0003 0.0007 -0.0004 -0.0016 -0.0002 0.0006 29 H23 1s -0.0434 0.0330 -0.1463 0.0408 0.0001 0.0805 -0.0726 -0.2731 -0.1474 -0.0016 30 H23 1s -0.0845 0.0115 0.0742 0.0935 -0.1153 0.0381 -0.0324 -0.1035 -0.0663 -0.0026 31 O1 2py 0.0272 -0.0164 0.0034 -0.0050 0.0104 0.4668 0.3569 0.0327 0.0629 0.0104 32 O1 2py 0.0135 -0.0121 0.0099 0.0055 -0.0017 0.3855 0.3027 0.0282 0.0568 0.0057 33 O1 2py -0.0825 0.0089 0.0940 0.0864 -0.1119 0.0960 0.0856 0.0077 0.0089 -0.0057 34 O1 3d2- -0.0009 0.0004 0.0002 -0.0001 -0.0001 0.0012 0.0039 0.0009 0.0010 -0.0005 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0003 -0.0023 -0.0019 -0.0001 -0.0005 0.0010 36 O23 1s 0.2661 -0.1793 0.5158 -0.1397 0.0422 -0.0225 -0.0206 -0.0823 -0.0536 -0.0043 37 O23 1s -0.3854 0.2252 -0.5389 0.2308 -0.1364 0.0897 0.0388 0.1772 0.0732 0.0185 38 O23 2px -0.0354 0.0195 0.0317 -0.0107 -0.0135 -0.4443 0.6638 0.0190 0.1368 -0.0138 39 O23 2px -0.0430 0.0218 0.0231 0.0018 -0.0277 -0.3626 0.5560 0.0180 0.1091 -0.0034 40 O23 2px 0.0141 0.0073 -0.0034 -0.0239 0.0034 -0.0879 0.1414 -0.0152 0.0233 0.0130 41 O23 2py -0.0106 0.0042 0.0528 -0.0261 -0.0049 0.0657 -0.2052 0.6601 0.2917 0.0011 42 O23 2py -0.0502 0.0182 0.0563 0.0154 -0.0572 0.0583 -0.1740 0.5581 0.2430 0.0082 43 O23 2py -0.1374 0.0164 0.1730 0.1345 -0.1948 0.0294 -0.0567 0.1257 0.0436 0.0106 44 O23 2pz -0.0393 -0.0719 -0.0463 0.0070 0.0267 -0.0306 0.1260 0.3712 -0.6921 0.0567 45 O23 2pz -0.0512 -0.0924 -0.0298 0.0402 0.0643 -0.0364 0.1043 0.2988 -0.5546 0.0505 46 O23 2pz 0.1071 0.1411 -0.0466 -0.1878 -0.2146 0.0525 0.0325 0.1095 -0.1327 0.0698 47 O23 3d2- -0.0095 0.0061 -0.0172 0.0052 -0.0021 0.0066 -0.0076 -0.0120 -0.0068 -0.0004 48 O23 3d1- -0.0016 -0.0053 0.0009 0.0019 0.0043 -0.0005 0.0010 -0.0049 -0.0014 -0.0035 49 O23 3d0 0.0006 -0.0005 0.0083 -0.0017 -0.0013 -0.0021 0.0026 0.0120 0.0127 0.0003 50 O23 3d1+ -0.0017 -0.0041 0.0002 0.0016 0.0028 0.0023 -0.0038 -0.0001 -0.0014 -0.0030 51 O23 3d2+ 0.0044 -0.0030 0.0102 -0.0031 0.0010 -0.0033 -0.0029 0.0116 0.0049 -0.0003 52 N12 1s 0.0740 0.0401 -0.0572 -0.0952 -0.0060 -0.0101 0.0022 0.0051 -0.0078 0.0088 53 N12 2px -0.1846 -0.0985 0.1431 0.2418 0.0123 0.0252 -0.0028 -0.0109 0.0167 -0.0223 54 N12 2px -0.1834 -0.0951 0.1490 0.2404 -0.0006 0.0329 -0.0095 -0.0131 0.0153 -0.0406 55 N12 2py -0.3145 -0.1678 0.2450 0.4127 0.0209 0.0418 -0.0106 -0.0215 0.0332 -0.0463 56 N12 2py -0.3984 -0.2120 0.3032 0.5200 0.0287 0.0474 -0.0078 -0.0202 0.0381 -0.0885 57 N12 2pz -0.2630 -0.1399 0.2038 0.3442 0.0172 0.0301 -0.0070 -0.0167 0.0237 -0.0408 58 N12 2pz -0.3090 -0.1717 0.2351 0.4093 0.0392 0.0350 -0.0112 -0.0284 0.0524 -0.0750 59 N3 2py 0.0024 0.0013 -0.0012 -0.0028 -0.0002 -0.0007 0.0006 -0.0021 0.0021 -0.0037 60 N3 2py -0.0404 -0.0247 0.0219 0.0521 0.0163 -0.0040 -0.0008 0.0040 0.0045 -0.0087 61 N45 1s 0.0148 -0.0526 -0.0393 0.0080 0.1196 -0.0129 -0.0010 -0.0044 0.0157 -0.0111 62 N45 2px -0.0377 0.1288 0.0973 -0.0176 -0.3010 0.0317 0.0045 0.0079 -0.0321 0.0278 63 N45 2px -0.0519 0.1208 0.1069 0.0009 -0.2940 0.0190 0.0061 0.0067 -0.0393 0.0317 64 N45 2py -0.0646 0.2197 0.1663 -0.0305 -0.5152 0.0514 0.0028 0.0182 -0.0640 0.0534 65 N45 2py -0.0853 0.2876 0.2090 -0.0396 -0.6602 0.0610 0.0033 0.0251 -0.0650 0.0800 66 N45 2pz 0.0535 -0.1808 -0.1363 0.0245 0.4219 -0.0361 -0.0029 -0.0109 0.0476 -0.0446 67 N45 2pz 0.0389 -0.2037 -0.1371 0.0514 0.4653 -0.0761 -0.0034 -0.0382 0.0748 -0.0685 68 N6 2py 0.0005 -0.0020 -0.0013 0.0001 0.0039 -0.0017 0.0021 0.0008 -0.0039 0.0025 69 N6 2py 0.0032 0.0345 0.0091 -0.0194 -0.0659 0.0136 0.0001 0.0054 0.0037 0.0117 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0122 0.9920 0.9819 0.0215 0.0192 0.0182 0.0135 0.0092 0.0068 0.0062 1 FE1 2py 0.0004 -0.0009 -0.0011 0.0076 0.0085 0.0176 -0.0002 -0.0339 0.0093 0.0330 2 FE1 2py 0.0026 -0.0066 -0.0079 0.0614 0.0699 0.1444 -0.0016 -0.2998 0.0845 0.3088 3 FE1 2py -0.0052 0.0019 0.0027 -0.0201 -0.0066 -0.0346 0.0010 0.1754 -0.0700 -0.2449 4 FE1 2py 0.0098 0.0411 0.0022 -0.0082 -0.1983 -0.3800 0.0074 0.3350 -0.0142 -0.6010 5 FE1 2py 0.0259 -0.0376 -0.0273 0.0139 0.0270 0.0186 0.0027 0.0452 0.1252 0.0790 6 FE1 3d2- -0.5990 0.5991 -0.1777 0.0818 -0.0155 -0.0239 -0.0042 0.1695 -0.1915 0.3253 7 FE1 3d2- -0.1811 0.1749 -0.0574 -0.0626 -0.0091 0.0036 0.0036 -0.2234 0.2525 -0.6304 8 FE1 3d2- 0.0448 -0.0003 -0.0379 0.0796 0.0233 0.0435 -0.0050 -0.0532 0.1381 0.0165 9 FE1 3d1- -0.1916 0.1928 0.5964 -0.0623 0.0365 -0.0279 0.0034 0.1070 0.3892 0.2662 10 FE1 3d1- -0.0562 0.0526 0.1868 0.0277 -0.0593 0.0102 -0.0040 -0.1531 -0.7033 -0.5798 11 FE1 3d1- 0.0283 -0.0884 -0.0300 -0.0475 0.1231 0.2066 -0.0026 -0.0626 -0.0676 0.2870 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0002 0.0099 -0.0001 -0.0001 0.0000 13 FE1 4f2- -0.0004 0.0003 0.0001 0.0048 -0.0002 0.0014 -0.0001 0.0053 0.0031 0.0028 14 FE1 4f1- -0.0001 -0.0002 -0.0001 -0.0026 0.0023 0.0058 0.0002 0.0019 0.0127 0.0075 15 FE2 2py 0.0010 0.0016 -0.0014 0.0179 -0.0056 -0.0199 0.0001 -0.0315 0.0236 -0.0140 16 FE2 2py 0.0070 0.0114 -0.0102 0.1439 -0.0455 -0.1632 0.0008 -0.2735 0.2131 -0.1288 17 FE2 2py -0.0060 -0.0031 0.0032 -0.0391 0.0171 0.0411 0.0018 0.1687 -0.1617 0.0978 18 FE2 2py 0.0032 -0.0509 0.0090 -0.3506 0.1155 0.5211 -0.0331 0.4159 -0.3757 0.4109 19 FE2 2py 0.0326 0.0449 -0.0183 0.0668 -0.0293 0.0012 -0.0097 0.1202 0.0370 -0.0148 20 FE2 3d2- -0.5837 -0.5828 -0.2677 0.0736 0.0209 0.1025 0.0012 0.1389 0.0470 -0.2392 21 FE2 3d2- -0.1279 -0.1208 -0.0640 -0.0696 -0.0212 -0.0983 -0.0013 -0.2177 -0.1245 0.4506 22 FE2 3d2- 0.0453 0.0060 -0.0238 -0.0521 -0.0024 -0.1273 -0.0164 -0.1211 0.0908 0.1032 23 FE2 3d1- 0.2749 0.2724 -0.5810 0.0698 -0.0152 0.0113 -0.0034 -0.1097 -0.2522 0.0732 24 FE2 3d1- 0.0546 0.0498 -0.1253 -0.0506 0.0205 -0.0134 0.0052 0.1937 0.4993 -0.1816 25 FE2 3d1- -0.0379 -0.0931 0.0351 -0.2416 0.0675 0.2024 -0.0276 0.0259 -0.0866 0.2624 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0103 0.0000 -0.0003 0.0003 27 FE2 4f2- 0.0010 0.0008 0.0002 -0.0049 0.0000 -0.0023 0.0002 -0.0090 0.0001 0.0039 28 FE2 4f1- -0.0004 -0.0001 0.0005 -0.0007 -0.0016 -0.0047 0.0002 0.0074 0.0126 0.0043 29 H23 1s -0.0380 -0.0069 0.0429 -0.0433 -0.5346 0.2119 -0.0071 -0.1745 -0.0974 0.0017 30 H23 1s -0.0775 -0.0082 0.0680 -0.1060 -0.6581 0.2602 -0.0182 -0.1456 -0.0542 -0.0125 31 O1 2py 0.0450 0.0019 0.0653 0.6313 -0.0739 0.1975 -0.5560 0.2010 0.0403 0.0064 32 O1 2py 0.0388 0.0010 0.0623 -0.3662 0.0599 -0.1431 0.5276 -0.2503 -0.1220 -0.0103 33 O1 2py -0.0403 -0.0046 0.0428 -0.1765 0.0367 -0.0591 0.3438 -0.1982 -0.1527 -0.0455 34 O1 3d2- 0.0010 -0.0003 0.0012 0.0133 0.0078 -0.0029 0.0418 -0.0592 -0.1045 -0.0135 35 O1 3d1- -0.0006 0.0008 -0.0006 0.0099 -0.0045 -0.0082 -0.0046 0.0029 0.0726 -0.1494 36 O23 1s -0.0875 -0.0052 0.0648 0.1883 -0.3497 0.1306 -0.0035 -1.1046 -0.0265 0.0664 37 O23 1s 0.1333 -0.0086 -0.0864 -0.1479 0.2623 -0.0206 -0.0085 -0.2321 0.1134 0.1061 38 O23 2px 0.0113 0.0080 -0.1065 -0.7565 -0.4503 0.0131 -0.9082 0.0038 0.1083 0.0221 39 O23 2px 0.0193 0.0025 -0.1054 0.3728 0.0473 0.1100 0.8472 0.0974 0.0845 0.0502 40 O23 2px 0.0293 -0.0007 -0.0339 0.2098 -0.0316 0.0463 0.5418 -0.0097 0.0856 0.0373 41 O23 2py 0.1127 0.0202 -0.0489 0.0206 -0.9520 0.4337 0.5232 0.4260 0.2367 0.0750 42 O23 2py 0.1140 0.0088 -0.0539 -0.1272 0.2173 -0.1118 -0.4999 -0.3504 -0.0556 0.0329 43 O23 2py -0.0311 -0.0146 0.0279 -0.0702 0.0495 -0.0458 -0.3329 -0.4484 -0.1638 -0.0108 44 O23 2pz -0.0365 -0.1840 -0.0006 0.2336 -0.4539 -1.0741 -0.0090 0.1234 -0.0898 0.2566 45 O23 2pz -0.0212 -0.1635 -0.0077 -0.0672 0.2593 0.5784 0.0134 -0.1467 0.1201 -0.0649 46 O23 2pz -0.0020 -0.1182 -0.0102 -0.1916 0.2260 0.2667 0.0125 -0.2122 0.1461 -0.0519 47 O23 3d2- -0.0028 -0.0006 0.0044 0.0023 -0.0552 0.0197 -0.0437 -0.1275 -0.1789 -0.0392 48 O23 3d1- -0.0007 0.0055 0.0005 0.0029 -0.0112 -0.0141 0.0046 0.0365 -0.0017 -0.1333 49 O23 3d0 0.0010 0.0020 -0.0037 -0.0065 0.0363 -0.0398 0.0002 -0.0969 0.2158 0.0509 50 O23 3d1+ 0.0003 0.0021 0.0010 -0.0110 -0.0003 0.0025 -0.0104 0.0186 -0.0857 0.0967 51 O23 3d2+ 0.0029 0.0001 -0.0012 0.0126 0.0431 -0.0158 -0.0691 0.0014 -0.0164 0.0047 52 N12 1s 0.0091 -0.0124 -0.0104 0.0155 0.0052 0.0234 -0.0003 -0.0353 0.0172 0.0363 53 N12 2px -0.0326 0.0390 0.0262 -0.0354 -0.0128 -0.0474 0.0091 0.0476 -0.0301 -0.1324 54 N12 2px -0.0526 0.0468 0.0526 -0.0398 -0.0413 -0.0459 -0.0142 0.0088 -0.1575 -0.1952 55 N12 2py -0.0508 0.0632 0.0523 -0.0552 -0.0325 -0.0988 -0.0034 0.1075 -0.1046 -0.2222 56 N12 2py -0.0998 0.1168 0.0953 -0.0372 -0.0646 -0.0844 0.0080 -0.1016 -0.1910 -0.4150 57 N12 2pz -0.0408 0.0492 0.0452 -0.0345 -0.0219 -0.0646 0.0009 0.0848 -0.0975 -0.1684 58 N12 2pz -0.0762 0.1047 0.0722 -0.0245 -0.0908 -0.1389 0.0012 -0.0324 -0.1199 -0.4091 59 N3 2py 0.0027 -0.0021 0.0033 0.0032 -0.0050 -0.0081 0.0045 0.0126 -0.0243 0.0039 60 N3 2py -0.0046 0.0173 0.0019 0.0117 0.0060 -0.0001 -0.0083 -0.0590 0.0403 -0.0355 61 N45 1s 0.0149 0.0178 -0.0119 0.0313 -0.0124 -0.0239 0.0002 -0.0310 0.0595 -0.0316 62 N45 2px -0.0451 -0.0495 0.0309 -0.0664 0.0199 0.0403 0.0102 0.0407 -0.1320 0.0954 63 N45 2px -0.0584 -0.0532 0.0422 -0.0134 0.0109 0.0807 0.0091 0.0164 -0.1107 0.0230 64 N45 2py -0.0752 -0.0853 0.0568 -0.1148 0.0437 0.1008 -0.0071 0.0874 -0.2437 0.1474 65 N45 2py -0.1168 -0.1312 0.0823 -0.0862 0.0173 0.0703 -0.0103 -0.1121 -0.1525 0.1592 66 N45 2pz 0.0607 0.0664 -0.0467 0.0722 -0.0282 -0.0716 0.0005 -0.0742 0.1959 -0.1091 67 N45 2pz 0.0875 0.1139 -0.0621 0.2011 -0.0498 -0.1210 0.0166 0.0627 0.1582 -0.2231 68 N6 2py 0.0016 0.0005 0.0016 0.0009 0.0044 0.0154 0.0061 0.0090 -0.0079 -0.0090 69 N6 2py -0.0070 -0.0183 0.0039 -0.0310 -0.0012 -0.0364 -0.0026 -0.0702 0.0169 0.0616 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0055 0.0049 0.0039 0.0037 0.0035 0.0032 0.0032 0.0031 0.0028 1 FE1 2py 0.0342 0.0034 -0.0467 0.0312 0.0040 -0.0136 0.0006 -0.0041 0.0001 -0.0305 2 FE1 2py 0.3207 0.0346 -0.4506 0.3110 0.0422 -0.1361 0.0048 -0.0342 0.0013 -0.3314 3 FE1 2py -0.2680 -0.0265 0.4262 -0.3475 -0.0488 0.1565 -0.0077 0.0531 -0.0007 0.4038 4 FE1 2py -0.4233 0.0623 0.5405 0.2406 -0.5458 0.2145 -0.0299 0.1893 0.0138 -0.4222 5 FE1 2py -0.1763 0.1268 0.1616 0.0282 0.2874 -0.0643 0.0049 -0.0370 -0.0015 -0.0135 6 FE1 3d2- 0.0564 0.3328 0.0711 -0.0555 -0.0259 -0.0344 -0.0020 0.0038 -0.0006 -0.1820 7 FE1 3d2- -0.0278 -0.6907 -0.1291 0.0997 -0.0448 0.0551 0.0093 -0.0385 -0.0011 0.4305 8 FE1 3d2- 0.0274 -0.0523 -0.1017 -0.0668 0.0027 -0.0294 0.0028 -0.0340 -0.0014 -0.3173 9 FE1 3d1- -0.2506 -0.0098 -0.1532 0.0412 -0.0274 0.0345 -0.0046 0.0302 0.0020 0.1019 10 FE1 3d1- 0.5404 -0.0982 0.2795 -0.1206 -0.1053 -0.1175 0.0190 -0.1242 -0.0086 -0.2258 11 FE1 3d1- 0.0475 0.0351 -0.0501 -0.2028 0.1263 -0.0675 -0.0164 0.0918 0.0050 0.3839 12 FE1 4f3- -0.0002 -0.0003 0.0005 0.0003 0.0010 -0.0005 0.0045 0.0038 -0.0559 0.0012 13 FE1 4f2- -0.0024 -0.0121 0.0007 -0.0254 -0.0160 -0.0075 0.0049 -0.0294 -0.0020 0.0641 14 FE1 4f1- 0.0225 0.0006 0.0204 -0.0560 -0.0053 -0.0295 0.0078 -0.0518 -0.0033 -0.0640 15 FE2 2py -0.0146 0.0423 0.0257 0.0254 -0.0105 0.0133 0.0018 -0.0094 -0.0006 0.0119 16 FE2 2py -0.1334 0.3954 0.2401 0.2471 -0.1017 0.1377 0.0177 -0.0887 -0.0061 0.1298 17 FE2 2py 0.1119 -0.3464 -0.2365 -0.2778 0.1086 -0.1582 -0.0231 0.1174 0.0080 -0.1513 18 FE2 2py 0.2619 -0.5217 -0.3240 0.2255 0.1830 -0.4944 -0.0557 0.2941 0.0176 0.3259 19 FE2 2py 0.2078 -0.0954 -0.1545 0.0222 0.0124 0.3575 0.0260 -0.1142 -0.0063 -0.0883 20 FE2 3d2- -0.0286 0.2239 -0.2750 -0.0490 -0.0404 0.0247 0.0016 -0.0088 -0.0010 0.0867 21 FE2 3d2- -0.0342 -0.4860 0.5873 0.0815 0.0574 -0.1733 -0.0034 0.0048 0.0013 -0.2058 22 FE2 3d2- 0.0413 0.0304 0.1512 -0.0389 0.0042 0.0119 0.0109 -0.0608 -0.0045 0.1784 23 FE2 3d1- -0.3556 -0.1299 -0.1459 -0.0456 -0.0470 -0.0414 0.0030 -0.0222 -0.0013 0.0383 24 FE2 3d1- 0.7758 0.3242 0.2169 0.1390 0.1587 0.2828 -0.0092 0.0861 0.0058 -0.0877 25 FE2 3d1- 0.0454 -0.1202 0.0804 0.2282 0.1031 -0.1762 0.0094 -0.0527 -0.0031 0.2768 26 FE2 4f3- -0.0003 -0.0002 0.0005 0.0003 0.0002 0.0001 -0.0596 -0.0095 -0.0127 0.0003 27 FE2 4f2- -0.0068 0.0112 0.0024 0.0344 0.0043 0.0298 -0.0040 0.0274 0.0023 0.0252 28 FE2 4f1- 0.0000 -0.0171 -0.0133 -0.0411 -0.0122 -0.0118 0.0048 -0.0318 -0.0023 -0.0082 29 H23 1s -0.0737 0.1779 -0.0600 0.3842 0.0539 0.0669 -0.0062 0.0401 0.0015 0.0531 30 H23 1s -0.0509 0.1125 -0.0194 0.2338 -0.0342 -0.0201 -0.0145 0.0885 0.0043 0.0535 31 O1 2py 0.0024 -0.1774 0.0959 0.0579 0.0042 -0.0252 0.0535 -0.0554 0.0645 0.0226 32 O1 2py -0.0024 0.3213 -0.1776 -0.1656 -0.0113 0.0411 -0.0965 0.0944 -0.1150 -0.0438 33 O1 2py -0.0238 0.1767 -0.1054 -0.0840 -0.1171 -0.1081 0.1081 -0.0093 0.1374 0.1135 34 O1 3d2- -0.0144 0.2001 -0.1418 -0.2442 -0.1056 -0.1113 0.3759 -0.2494 0.4423 0.2125 35 O1 3d1- -0.1551 0.0021 -0.1425 -0.0186 0.0316 -0.1255 0.4539 0.1135 -0.3314 -0.6631 36 O23 1s -0.0199 -0.0482 0.0365 -0.5186 0.4616 0.4725 -0.0924 0.6128 0.0398 -0.1103 37 O23 1s -0.0096 0.0541 0.0618 -0.1829 0.4652 0.5334 -0.1195 0.7944 0.0531 -0.1884 38 O23 2px 0.0238 0.1827 -0.0778 -0.1850 -0.0641 -0.0334 0.0813 -0.0360 0.1149 -0.0323 39 O23 2px -0.0242 -0.1056 0.0987 0.5413 0.1561 0.1510 -0.1568 0.1372 -0.1986 0.0755 40 O23 2px -0.0123 -0.0776 0.0669 0.1112 0.0022 -0.0268 0.1698 0.0919 0.2454 -0.0333 41 O23 2py 0.0518 -0.0662 0.0618 -0.1828 -0.1003 -0.1163 -0.0144 -0.1939 -0.0823 -0.0082 42 O23 2py -0.0528 0.4979 -0.1894 0.5734 0.2443 0.3498 0.0081 0.4651 0.1522 0.0390 43 O23 2py -0.0769 0.2074 -0.1040 0.0251 -0.2284 -0.2196 -0.1257 0.0779 -0.1377 0.1663 44 O23 2pz 0.0299 -0.1938 -0.3640 0.0309 -0.0289 0.0307 -0.0009 0.0131 0.0003 0.0877 45 O23 2pz -0.4707 0.3369 0.6694 -0.0592 -0.0301 -0.0602 -0.0015 -0.0132 0.0005 -0.3231 46 O23 2pz -0.6604 0.5262 0.9534 0.0283 -0.0871 0.0663 0.0028 -0.0124 -0.0004 0.2502 47 O23 3d2- -0.0788 0.1631 -0.0983 0.6211 -0.0407 -0.1105 -0.2314 -0.5976 -0.4932 0.1544 48 O23 3d1- 0.3099 -0.1638 -0.4794 0.0094 0.2482 -0.2451 -0.4677 -0.0528 0.3316 -0.2239 49 O23 3d0 0.0866 -0.2038 0.1355 -0.2644 -0.0761 -0.2302 0.1642 -0.9997 -0.0674 -0.1768 50 O23 3d1+ 0.3578 -0.0978 -0.1103 0.0288 0.1064 -0.0182 0.7863 0.1805 -0.5750 0.6374 51 O23 3d2+ 0.0265 0.1401 -0.1094 -0.6385 -0.0948 -0.0418 -0.5692 -0.0341 -0.7954 0.1550 52 N12 1s 0.0552 -0.0233 -0.0292 0.0246 -0.2416 0.0219 -0.0041 0.0251 0.0011 -0.0112 53 N12 2px -0.0952 -0.0072 0.0597 -0.0276 0.3748 -0.0293 0.0099 -0.0543 -0.0033 0.0427 54 N12 2px 0.1339 -0.1553 0.0471 0.0409 -0.6671 0.0594 0.0046 0.1628 -0.0693 0.0687 55 N12 2py -0.1386 0.0233 0.1274 -0.0546 0.6586 -0.0561 0.0159 -0.0968 -0.0044 0.0249 56 N12 2py 0.2607 -0.2830 0.0800 0.0575 -1.2050 0.0998 -0.0454 0.1656 0.0536 -0.0985 57 N12 2pz -0.0985 0.0300 0.1198 -0.0566 0.5371 -0.0520 0.0129 -0.0782 -0.0038 0.0096 58 N12 2pz 0.1829 -0.2413 0.0615 0.0995 -1.0044 0.0959 -0.0156 0.0929 0.0053 -0.2607 59 N3 2py 0.0122 0.0162 0.0102 -0.0014 0.0039 -0.0023 0.0007 -0.0011 -0.0004 -0.0226 60 N3 2py 0.0124 -0.0089 -0.0014 -0.0030 -0.0259 -0.0010 0.0242 -0.0415 -0.0472 -0.1077 61 N45 1s -0.0042 0.0525 0.0424 0.0216 -0.0098 -0.2371 -0.0145 0.0617 0.0034 0.0369 62 N45 2px -0.0090 -0.1413 -0.0451 -0.0238 0.0202 0.3440 0.0228 -0.1060 -0.0057 -0.0658 63 N45 2px -0.1571 -0.0862 0.0430 0.0116 -0.0541 -0.6786 -0.1447 0.2522 0.0196 0.0440 64 N45 2py -0.0559 -0.2305 -0.1183 -0.0488 0.0302 0.6012 0.0419 -0.1871 -0.0104 -0.0981 65 N45 2py -0.2507 -0.1638 0.1515 0.0292 -0.0724 -1.3060 -0.0378 0.3962 0.0193 0.2093 66 N45 2pz 0.0548 0.1912 0.1202 0.0503 -0.0191 -0.5072 -0.0348 0.1573 0.0087 0.0789 67 N45 2pz 0.1817 0.1825 -0.1474 -0.0868 0.0123 0.9936 0.0569 -0.2374 -0.0132 -0.2821 68 N6 2py -0.0200 0.0069 -0.0209 -0.0035 -0.0025 0.0071 0.0001 -0.0035 -0.0001 0.0073 69 N6 2py 0.0116 -0.0125 0.0332 0.0047 0.0105 -0.0427 -0.0432 -0.0529 -0.0005 0.0629 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0023 0.0022 0.0022 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0078 -0.0600 0.0427 -0.0140 -0.0013 0.0029 0.0065 -0.0015 0.0220 -0.0153 2 FE1 2py 0.0834 -0.6840 0.5212 -0.1669 -0.0079 0.0339 0.0779 -0.0186 0.2686 -0.2248 3 FE1 2py -0.1094 0.8436 -0.6698 0.2292 0.0213 -0.0488 -0.1088 0.0252 -0.3723 0.4179 4 FE1 2py 0.0079 -0.1662 0.5228 -0.0901 -0.2907 0.1456 0.2312 -0.0170 0.4132 -1.6129 5 FE1 2py 0.0768 -0.0411 0.0726 0.0233 -0.0526 0.0106 0.0130 0.0051 -0.0170 -0.0528 6 FE1 3d2- 0.1147 0.1148 -0.0448 -0.0075 0.0046 -0.0013 -0.0021 0.0042 -0.0482 -0.1249 7 FE1 3d2- -0.2770 -0.3632 0.1316 -0.0099 0.0096 -0.0059 -0.0068 -0.0117 0.1333 0.4985 8 FE1 3d2- 0.1512 0.1639 -0.0529 0.0428 0.0829 -0.0277 -0.0444 0.0043 -0.1230 -0.1619 9 FE1 3d1- -0.0633 0.0638 -0.0493 0.0165 -0.0101 0.0063 0.0114 -0.0004 0.0148 -0.2120 10 FE1 3d1- 0.1539 -0.2791 0.1438 -0.0853 0.0598 -0.0304 -0.0485 -0.0008 -0.0316 0.8386 11 FE1 3d1- -0.0538 -0.1475 -0.0817 0.0269 0.1207 -0.0364 -0.0317 0.0007 -0.0162 -0.4995 12 FE1 4f3- -0.0005 -0.0063 -0.0026 0.0026 0.0199 0.0407 -0.0353 0.9934 0.0682 0.0000 13 FE1 4f2- -0.0707 -0.2031 0.1673 -0.0691 0.3593 -0.1537 -0.2310 0.0464 -0.8191 -0.1158 14 FE1 4f1- 0.0717 -0.5805 -0.6926 0.3729 -0.0556 0.0214 0.0276 -0.0019 -0.0463 -0.0533 15 FE2 2py 0.0233 -0.0161 -0.0284 -0.0619 0.0353 -0.0134 -0.0158 -0.0022 0.0210 0.0114 16 FE2 2py 0.2558 -0.1749 -0.3314 -0.7305 0.4205 -0.1591 -0.1882 -0.0266 0.2581 0.1639 17 FE2 2py -0.3191 0.2234 0.4079 0.9006 -0.5600 0.2107 0.2492 0.0349 -0.3358 -0.2942 18 FE2 2py 0.3178 0.0330 -0.2994 -0.2203 0.6239 -0.2145 -0.2504 -0.0241 0.1568 0.9604 19 FE2 2py 0.0696 0.0189 -0.0753 -0.0232 0.0243 -0.0062 -0.0098 -0.0027 -0.0125 0.0748 20 FE2 3d2- 0.2410 0.0030 0.0573 0.0746 -0.0351 0.0297 0.0520 0.0053 -0.0513 0.0606 21 FE2 3d2- -0.5838 -0.0499 -0.1583 -0.2599 0.0996 -0.0832 -0.1457 -0.0167 0.1586 -0.2076 22 FE2 3d2- 0.2963 0.0326 0.0959 0.0398 -0.1058 0.0763 0.1450 0.0142 -0.0368 -0.3808 23 FE2 3d1- 0.1388 -0.0266 -0.0273 -0.0685 0.0088 0.0045 0.0146 -0.0003 0.0066 -0.0856 24 FE2 3d1- -0.3234 0.1335 0.0884 0.2897 -0.0339 -0.0030 -0.0244 0.0040 -0.0541 0.3197 25 FE2 3d1- 0.2956 -0.0283 -0.0432 0.0640 0.1338 -0.0246 0.0052 0.0052 -0.0386 -0.0897 26 FE2 4f3- 0.0002 0.0000 0.0030 0.0059 -0.1435 -0.9000 0.4013 0.0539 -0.0041 0.0005 27 FE2 4f2- 0.1360 0.0570 0.1277 0.4758 0.2986 -0.3281 -0.6287 -0.0381 0.3305 -0.0619 28 FE2 4f1- 0.0468 -0.0687 -0.0144 -0.2527 -0.7484 -0.1335 -0.5654 0.0080 -0.1063 0.0244 29 H23 1s -0.1378 0.0709 -0.0501 0.0910 -0.0555 0.0096 0.0006 0.0048 -0.0576 -0.0629 30 H23 1s -0.0715 0.1425 0.1512 -0.0103 0.1624 -0.0027 0.0547 -0.0100 0.1764 0.3307 31 O1 2py -0.0888 -0.0281 0.0133 -0.0335 0.0320 -0.0205 -0.0095 0.0049 0.0602 -0.0313 32 O1 2py 0.1806 0.0492 -0.0382 0.0751 -0.0801 0.0364 0.0186 -0.0006 -0.1408 0.0948 33 O1 2py -0.2798 -0.0518 -0.0363 -0.0155 -0.0056 0.0139 -0.0342 -0.0321 -0.0210 0.1845 34 O1 3d2- -0.5378 -0.0426 0.0107 0.0000 0.0370 -0.0588 -0.0463 0.0153 0.1725 -0.0400 35 O1 3d1- -0.2077 0.1207 -0.1191 -0.0428 0.0990 -0.0828 -0.0785 -0.0216 -0.0316 0.1417 36 O23 1s 0.3497 0.5991 -0.0553 0.4826 -0.1663 0.0713 0.0931 0.0206 -0.1960 -0.4944 37 O23 1s 0.5742 0.7731 -0.0373 0.5842 -0.1581 0.0722 0.1023 0.0151 -0.0968 -0.7783 38 O23 2px 0.0942 -0.0658 -0.0025 -0.0517 -0.0107 -0.0132 0.0041 0.0180 -0.0263 0.0086 39 O23 2px -0.2151 0.2752 0.0278 0.1858 0.0312 0.0254 0.0231 -0.0226 0.0801 -0.1697 40 O23 2px 0.1612 0.1615 0.0378 0.0909 -0.0053 0.0662 0.0386 -0.0451 -0.0468 -0.3149 41 O23 2py -0.0159 -0.1692 0.0189 -0.1617 0.0602 -0.0167 -0.0347 -0.0163 0.0738 -0.0406 42 O23 2py -0.0071 0.5732 -0.0204 0.4822 -0.1292 0.0594 0.1071 0.0274 -0.1430 -0.1203 43 O23 2py -0.2948 0.1809 -0.0263 0.1101 -0.0210 0.0016 0.0497 0.0426 -0.1092 -0.1408 44 O23 2pz 0.0560 -0.0821 0.0458 0.1098 0.0535 -0.0103 -0.0045 0.0024 -0.0398 0.2932 45 O23 2pz -0.1617 0.2374 -0.0959 -0.2998 -0.2372 0.0758 0.0871 -0.0065 0.1555 -1.3380 46 O23 2pz 0.0488 -0.2416 0.3661 0.1360 -0.2300 0.0908 0.1524 0.0179 0.0306 -1.2424 47 O23 3d2- -0.3563 0.2421 -0.1048 0.2851 -0.1437 0.0485 -0.0174 -0.0200 -0.1132 -0.1664 48 O23 3d1- -0.0702 0.4807 -0.5840 -0.3912 0.2147 -0.0860 -0.1727 0.0187 0.0172 -0.6354 49 O23 3d0 0.5457 0.2236 0.1056 0.0645 0.0529 0.0276 0.0776 0.0021 -0.0013 -0.0643 50 O23 3d1+ 0.2026 0.1357 -0.1977 -0.1754 -0.0067 -0.0404 0.0317 -0.0413 0.0403 -0.5336 51 O23 3d2+ -0.4217 -0.1927 0.0774 -0.1628 0.1372 -0.0093 -0.0802 -0.0715 0.2607 0.0485 52 N12 1s 0.0003 0.0488 -0.0339 0.0094 -0.0056 -0.0002 -0.0027 0.0012 -0.0164 0.0203 53 N12 2px -0.0214 -0.1087 0.0748 -0.0199 0.0038 0.0022 0.0039 -0.0005 0.0388 -0.0550 54 N12 2px -0.0536 -0.0357 0.0306 -0.0252 -0.0115 0.0114 0.0221 0.0372 0.0637 -0.0810 55 N12 2py -0.0019 -0.1953 0.1452 -0.0436 0.0016 0.0055 0.0157 -0.0078 0.0805 -0.1655 56 N12 2py 0.0082 0.0388 0.0234 0.0115 -0.0303 0.0150 0.0252 -0.0194 0.0118 0.1105 57 N12 2pz 0.0081 -0.1533 0.0991 -0.0317 0.0069 0.0006 0.0048 -0.0043 0.0493 -0.0976 58 N12 2pz 0.0209 0.0486 0.0120 0.0005 -0.0462 0.0179 0.0192 -0.0038 0.0437 -0.0181 59 N3 2py 0.0159 -0.0022 0.0064 -0.0043 -0.0022 0.0026 0.0033 0.0013 0.0071 -0.0206 60 N3 2py 0.0490 0.0524 -0.0178 0.0264 -0.0036 -0.0008 -0.0085 0.0248 -0.0423 0.1408 61 N45 1s 0.0171 0.0045 0.0138 0.0353 -0.0157 0.0049 0.0051 0.0010 -0.0135 0.0137 62 N45 2px -0.0636 -0.0171 -0.0419 -0.0815 0.0419 -0.0185 -0.0189 -0.0043 0.0350 -0.0060 63 N45 2px -0.0574 -0.0090 -0.0244 -0.0381 0.0661 -0.0600 -0.0351 -0.0055 0.0374 0.1644 64 N45 2py -0.0407 -0.0325 -0.0738 -0.1514 0.0898 -0.0317 -0.0386 -0.0053 0.0637 0.0219 65 N45 2py 0.1191 0.0212 -0.0254 -0.0101 0.0614 -0.0020 -0.0338 -0.0041 0.0094 0.0378 66 N45 2pz 0.0169 0.0311 0.0534 0.1184 -0.0529 0.0203 0.0238 0.0042 -0.0456 -0.0056 67 N45 2pz -0.2051 0.0242 0.0302 0.0354 -0.0876 0.0345 0.0367 0.0016 -0.0313 -0.1195 68 N6 2py 0.0348 -0.0017 -0.0009 -0.0058 0.0087 -0.0036 -0.0016 -0.0010 0.0018 0.0173 69 N6 2py 0.1075 0.0181 0.0056 0.0244 -0.0316 -0.0013 0.0359 0.0055 -0.0268 -0.1186 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0017 0.0042 0.0030 -0.0038 0.0002 -0.0012 0.0017 0.0019 0.0017 0.0008 2 FE1 2py -0.0047 0.0571 0.0449 -0.0423 0.0384 -0.0429 0.0487 0.0563 0.0508 -0.0122 3 FE1 2py 0.0101 -0.0913 -0.1461 0.0738 -0.0640 0.0857 -0.0955 -0.1151 -0.1038 0.0095 4 FE1 2py 0.0728 -0.3821 1.6838 -0.1583 0.1436 -0.4692 0.0053 0.1715 0.1214 0.2086 5 FE1 2py -0.0485 0.0891 -0.1114 -0.0482 0.0331 -0.1383 -0.0448 -0.0291 -0.0338 -0.0374 6 FE1 3d2- 0.0338 0.0107 -0.0043 0.0394 -0.0234 -0.0860 -0.0179 -0.0153 -0.0197 -0.0195 7 FE1 3d2- -0.1754 0.0425 -0.0935 -0.2018 0.0852 0.3499 0.1108 0.0943 0.1142 0.0571 8 FE1 3d2- 0.6554 0.1415 -0.5056 0.4850 -0.2810 -1.0474 -0.2720 -0.2607 -0.3128 -0.0153 9 FE1 3d1- 0.0809 -0.0482 0.0665 0.0348 0.0072 0.0605 -0.0103 -0.0150 -0.0129 0.0222 10 FE1 3d1- -0.3450 0.3405 -0.4090 -0.2228 -0.0149 -0.2190 0.1159 0.1291 0.1226 -0.0968 11 FE1 3d1- 0.4164 -0.0496 -0.9977 0.3281 -0.0972 1.2541 -0.1340 -0.3841 -0.3002 -0.2552 12 FE1 4f3- -0.0001 0.0012 -0.0011 0.0005 0.0018 0.0018 -0.0185 -0.0039 0.0189 -0.0022 13 FE1 4f2- 0.0066 -0.0588 0.1212 0.0123 0.0408 0.0079 0.0000 0.0082 0.0046 -0.0008 14 FE1 4f1- 0.0109 -0.0770 0.0823 0.0455 -0.0122 -0.0385 -0.0066 0.0023 0.0007 0.0063 15 FE2 2py 0.0086 0.0034 -0.0053 0.0010 -0.0005 0.0012 0.0018 0.0013 0.0016 0.0033 16 FE2 2py 0.1669 0.0563 -0.0490 0.0336 0.0215 0.0735 0.0433 0.0289 0.0247 -0.0950 17 FE2 2py -0.3148 -0.0648 0.1193 -0.1124 -0.0318 -0.1450 -0.0925 -0.0614 -0.0559 0.1687 18 FE2 2py 1.4441 -0.7755 -0.7636 1.2805 0.1273 0.5641 0.1032 -0.0815 -0.0709 -0.4863 19 FE2 2py -0.0245 0.1699 0.0467 -0.0441 0.1344 0.1505 -0.0673 -0.1019 -0.1498 -0.4165 20 FE2 3d2- 0.1072 0.0108 0.0428 0.0154 -0.0918 0.0579 -0.0136 -0.0258 -0.0213 -0.0107 21 FE2 3d2- -0.4745 0.0706 -0.1679 -0.1568 0.3574 -0.2272 0.0787 0.1275 0.1102 0.0004 22 FE2 3d2- 0.3737 0.3013 0.7145 0.0112 -1.2848 0.6603 -0.2623 -0.3388 -0.2821 0.4083 23 FE2 3d1- -0.2313 0.0650 -0.0182 -0.0291 -0.0338 0.0476 0.0136 0.0041 0.0070 -0.0330 24 FE2 3d1- 0.9349 -0.4328 0.0992 0.2549 0.1165 -0.1853 -0.1084 -0.0788 -0.0895 0.1398 25 FE2 3d1- -0.5347 -0.2231 -0.7579 0.9596 -0.7177 1.2397 0.3295 0.1006 0.1819 0.1096 26 FE2 4f3- 0.0000 0.0002 0.0012 -0.0006 0.0012 -0.0002 0.0089 0.0080 -0.0153 -0.0016 27 FE2 4f2- -0.0867 0.0858 0.0303 -0.0808 -0.0402 -0.0113 -0.0098 -0.0069 -0.0064 0.0002 28 FE2 4f1- 0.0475 -0.0821 0.0110 0.0760 -0.0208 0.0211 -0.0016 -0.0073 -0.0047 -0.0002 29 H23 1s -0.0248 -1.3993 -0.3367 -1.0857 -0.3160 -0.0523 -0.3394 -0.3211 -0.3085 -0.0919 30 H23 1s -0.8025 -1.0736 1.3410 2.5076 0.3811 -0.1637 -0.6177 -0.6346 -0.6460 0.5697 31 O1 2py 0.0635 -0.0467 0.0394 0.0725 -0.2831 -0.0388 0.1177 -0.0577 0.1137 0.2288 32 O1 2py -0.1915 0.1701 -0.1568 -0.2692 0.7352 0.0989 -0.2965 0.1158 -0.2970 -0.6719 33 O1 2py -0.3851 -0.1368 -0.1453 -0.2870 -0.0440 0.0155 0.4505 -0.2235 0.5153 0.7580 34 O1 3d2- 0.1036 -0.0834 0.0686 0.0969 0.0510 0.0270 0.0193 0.0771 0.0219 0.0035 35 O1 3d1- 0.0600 -0.0104 -0.0383 0.0297 -0.0436 0.1001 -0.0202 -0.0217 0.0307 -0.0002 36 O23 1s 1.2296 -0.3598 0.3089 0.2559 0.0079 0.1971 0.6439 0.6589 0.6493 0.0706 37 O23 1s 1.9942 -0.7257 0.5048 0.3031 0.0649 0.4478 1.4763 1.5219 1.5023 0.0742 38 O23 2px -0.0532 0.3393 -0.1961 -0.3384 0.2499 0.0258 0.1955 -0.1192 0.1356 -0.2693 39 O23 2px 0.4100 -1.3834 0.7154 1.0554 -0.7202 -0.0987 -0.5850 0.1682 -0.4383 0.8404 40 O23 2px 0.4940 -0.1285 0.3299 0.4184 -0.1392 -0.1869 0.1210 -1.1807 -0.0660 -0.5070 41 O23 2py 0.0488 0.4848 -0.3096 -0.4152 -0.2267 0.0247 0.1596 0.3292 0.1835 0.0363 42 O23 2py 0.2990 -2.0393 1.0428 1.2300 0.4397 -0.0975 -0.6244 -1.0239 -0.6789 -0.0071 43 O23 2py 0.1258 -0.5173 0.0774 0.2435 -0.7427 -0.1576 -0.4726 0.2027 -0.4037 0.9585 44 O23 2pz 0.2020 -0.1402 -0.5225 0.2343 -0.0039 0.0371 0.0611 0.0154 0.0312 0.0556 45 O23 2pz -0.8094 0.4163 1.7708 -0.8109 0.0505 -0.2442 -0.1804 -0.0113 -0.0713 -0.0991 46 O23 2pz -0.4901 -0.2417 -0.6124 0.2241 -0.7911 0.9872 0.2317 0.1034 0.2782 0.9853 47 O23 3d2- 0.4863 0.5841 0.1421 0.3437 0.1912 0.0438 0.1283 0.0669 0.1061 -0.0359 48 O23 3d1- -0.2849 0.0062 0.0383 -0.0098 0.0066 -0.0288 0.0308 0.0215 -0.0225 0.0469 49 O23 3d0 0.0934 -0.6147 0.0423 -0.1128 0.0602 0.0015 -0.1050 -0.1011 -0.1038 -0.1152 50 O23 3d1+ -0.2322 0.0209 0.0591 -0.0376 0.0566 -0.1274 -0.0492 -0.0067 0.0675 0.0234 51 O23 3d2+ -0.1630 -0.4307 0.0071 -0.0883 -0.0326 0.0006 0.0181 -0.0650 0.0205 0.0113 52 N12 1s -0.0313 -0.0035 -0.0044 -0.0205 0.0188 0.0168 0.0107 0.0018 -0.0001 -0.0004 53 N12 2px 0.0563 0.0192 -0.1338 0.0917 -0.1595 -0.4701 0.4846 -0.2907 -0.4052 -0.2223 54 N12 2px -0.1331 -0.0973 0.2324 -0.1110 0.0508 0.1265 0.5315 -0.0674 -0.2564 -0.2713 55 N12 2py 0.0919 -0.0253 0.1153 0.0213 -0.0757 -0.1366 -0.2415 0.2810 0.3392 -0.1944 56 N12 2py -0.1684 -0.0688 0.3860 -0.1731 -0.0230 -0.0455 -0.0497 0.3801 0.4876 -0.0967 57 N12 2pz 0.0799 0.0936 -0.2860 0.0155 0.1322 0.4870 -0.1320 -0.2732 -0.2610 0.3589 58 N12 2pz -0.1420 0.0002 0.2423 -0.1068 0.1865 -0.1119 0.0111 0.0446 0.0239 0.4546 59 N3 2py -0.0105 -0.0504 0.2406 -0.1023 0.1139 0.1994 0.4653 0.0278 -0.0200 0.1599 60 N3 2py 0.0230 0.0175 0.0707 -0.0283 -0.0506 -0.2308 0.3508 0.0642 -0.0447 0.2531 61 N45 1s -0.0288 -0.0037 -0.0117 -0.0201 0.0315 -0.0091 -0.0036 -0.0030 0.0034 0.0137 62 N45 2px 0.0387 0.0724 0.1451 -0.0454 -0.2720 0.1616 -0.0726 -0.6043 0.3495 -0.3170 63 N45 2px 0.0459 -0.1349 -0.1837 0.0115 0.3670 -0.1891 0.0084 -0.3213 0.4152 -0.4262 64 N45 2py 0.1365 -0.0460 -0.0415 0.1054 -0.1129 0.1287 0.1260 0.3606 -0.1622 -0.2276 65 N45 2py -0.1358 -0.1663 -0.3383 0.2633 0.0999 0.1045 0.2833 0.4177 0.0179 -0.2240 66 N45 2pz -0.0861 -0.1488 -0.1540 0.2467 -0.2066 0.3177 0.2179 0.1218 0.1672 -0.4697 67 N45 2pz 0.0117 0.0861 0.1841 -0.2034 0.0902 -0.2376 -0.0196 -0.0236 -0.0549 -0.5933 68 N6 2py 0.0380 -0.0834 -0.1420 0.0855 0.2038 -0.1190 0.1180 -0.1062 0.4250 0.1786 69 N6 2py -0.0984 0.0411 -0.0118 0.1152 -0.2555 0.1758 0.0483 -0.1310 0.3094 0.2802 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 0.0048 -0.0016 -0.0092 -0.0064 -0.0034 -0.0045 0.0140 -0.0298 -0.0165 2 FE1 2py -0.0127 -0.1076 0.0185 0.2169 0.0659 0.0132 -0.0001 -0.0075 0.0049 0.0107 3 FE1 2py 0.0212 0.1994 -0.0330 -0.4940 -0.1493 -0.0316 -0.0051 0.0263 -0.0387 -0.0485 4 FE1 2py -0.1227 -0.8340 0.6252 2.2623 0.9532 -0.1122 -0.0534 -0.2467 0.0685 0.4701 5 FE1 2py -0.0983 -0.6306 0.0686 0.5705 0.4371 -0.4879 0.2004 0.1774 0.4587 -0.3093 6 FE1 3d2- 0.0087 0.0311 -0.0082 0.0269 -0.0496 -0.0608 0.0007 -0.0063 0.0173 -0.0024 7 FE1 3d2- -0.0471 -0.1796 0.0207 -0.1522 0.2787 0.3664 -0.0069 0.0240 -0.1002 0.0132 8 FE1 3d2- 0.1284 0.4777 0.1414 0.0224 -2.1849 -2.1649 -0.0063 0.1476 0.1070 -0.1796 9 FE1 3d1- 0.0034 0.0241 -0.0017 -0.0163 0.0283 0.0353 0.0075 0.0074 0.0193 -0.0086 10 FE1 3d1- -0.0220 -0.1526 -0.0050 0.0626 -0.1879 -0.1526 -0.0406 -0.0332 -0.1222 0.0372 11 FE1 3d1- -0.0206 0.0246 -0.6149 -2.1430 1.2307 0.9241 0.0535 -0.1667 0.3428 -0.3821 12 FE1 4f3- -0.0232 0.0059 -0.0012 0.0016 -0.0018 -0.0006 0.0207 -0.0049 -0.0033 0.0018 13 FE1 4f2- 0.0079 0.0169 -0.0125 0.0646 0.0160 0.0049 0.0033 0.0122 -0.0031 0.0055 14 FE1 4f1- -0.0005 -0.0031 0.0028 0.0470 -0.0017 0.0043 -0.0056 -0.0191 -0.0015 0.0110 15 FE2 2py -0.0011 -0.0060 0.0095 0.0028 0.0088 -0.0050 -0.0006 0.0205 -0.0294 0.0000 16 FE2 2py 0.0341 0.0992 -0.1956 -0.0405 -0.0747 0.0170 0.0001 -0.0081 0.0024 -0.0098 17 FE2 2py -0.0667 -0.1844 0.4395 0.0812 0.1751 -0.0361 -0.0032 0.0351 -0.0342 0.0326 18 FE2 2py 0.2751 0.7695 -1.9587 -0.8945 -1.0117 -0.0926 -0.0295 -0.2928 0.1005 -0.3641 19 FE2 2py 0.1886 0.5550 -0.5087 -0.1676 -0.3288 -0.4782 -0.0029 0.3281 -0.0020 0.3685 20 FE2 3d2- -0.0017 -0.0316 -0.0285 0.0096 0.0532 -0.0593 0.0008 -0.0028 0.0133 0.0117 21 FE2 3d2- 0.0119 0.1603 0.1561 -0.0271 -0.2818 0.3446 -0.0054 0.0051 -0.0767 -0.0659 22 FE2 3d2- -0.0128 -0.2887 -0.2225 -0.0218 2.2412 -1.8592 0.0459 0.3671 0.0192 0.2873 23 FE2 3d1- 0.0074 0.0166 -0.0223 -0.0050 0.0306 -0.0216 -0.0020 -0.0059 -0.0107 -0.0164 24 FE2 3d1- -0.0445 -0.1269 0.0945 0.0063 -0.1894 0.0777 0.0116 0.0206 0.0833 0.0869 25 FE2 3d1- 0.1846 0.1999 -2.0975 -0.7530 1.0617 -0.6529 0.0706 0.3272 -0.2825 -0.5565 26 FE2 4f3- -0.0248 0.0053 -0.0008 0.0002 -0.0011 -0.0003 -0.0183 0.0051 0.0052 -0.0018 27 FE2 4f2- -0.0013 0.0166 0.0559 -0.0076 0.0170 0.0009 -0.0038 -0.0115 0.0011 0.0079 28 FE2 4f1- 0.0018 0.0003 -0.0322 -0.0044 -0.0048 0.0055 -0.0027 -0.0161 0.0024 -0.0063 29 H23 1s 0.0095 0.1628 0.0537 -0.1371 0.0334 -0.6732 0.1948 0.3480 0.5175 0.0651 30 H23 1s -0.0756 -0.3853 0.5355 -0.3216 -0.0139 0.8243 -0.8944 -1.5584 -2.1600 -0.2062 31 O1 2py -0.2015 0.0895 -0.0404 0.0395 -0.0475 0.0342 0.0089 0.0330 0.0048 -0.0026 32 O1 2py 0.5295 -0.2650 0.2144 -0.2128 0.1556 0.0445 -0.0426 -0.1812 0.0066 0.0176 33 O1 2py -1.4981 0.3538 0.5370 -0.5205 -0.1951 2.2599 -0.0303 -0.0617 -0.2392 -0.1024 34 O1 3d2- 0.1190 -0.0137 -0.1423 0.1394 -0.0026 -0.0965 0.0108 0.0288 -0.0017 -0.0009 35 O1 3d1- 0.0034 -0.0120 -0.0757 -0.0741 0.1239 0.0052 0.0470 -0.0081 -0.0134 0.0085 36 O23 1s 0.1156 0.1105 -1.1743 1.1661 -0.1529 0.5705 0.0582 0.0392 0.0072 -0.0305 37 O23 1s 0.2766 0.2756 -2.8348 2.8042 -0.3479 1.1954 0.2739 0.3476 0.2707 -0.0676 38 O23 2px -0.3225 0.0163 -0.0173 -0.0109 0.0408 0.0163 -0.0198 -0.0474 -0.0247 -0.0036 39 O23 2px 0.8925 -0.0152 -0.1133 0.2091 -0.1424 -0.2871 0.0575 0.1700 0.0209 0.0101 40 O23 2px -2.1878 0.2744 -0.3567 0.2005 0.1563 -2.1004 -0.5230 -0.8798 -0.8949 -0.0232 41 O23 2py 0.1955 -0.0007 -0.0316 0.0458 -0.0262 0.1358 -0.0052 -0.0180 -0.0310 -0.0098 42 O23 2py -0.5165 0.0125 0.0047 -0.0174 0.0716 -0.5228 -0.0277 -0.0543 0.0566 0.0440 43 O23 2py 1.1969 -0.2938 1.0803 -0.8513 -0.1357 1.1981 -0.9109 -1.7240 -2.1700 -0.1945 44 O23 2pz -0.0826 -0.4291 -0.1189 -0.1308 -0.0799 -0.0249 0.0013 -0.0024 0.0126 -0.0293 45 O23 2pz 0.2243 1.2288 0.6819 0.8126 0.4822 0.1035 -0.0130 0.0255 -0.0557 0.2042 46 O23 2pz -0.8138 -4.1379 0.0032 0.3216 3.6783 0.0205 0.1572 0.0545 0.2563 0.0152 47 O23 3d2- -0.0932 -0.0204 -0.0579 0.0635 0.0071 0.1079 0.0011 -0.0127 0.0256 0.0060 48 O23 3d1- -0.0336 -0.1430 0.0766 0.0988 0.1276 0.0006 -0.0395 0.0155 0.0252 -0.0081 49 O23 3d0 -0.0013 -0.0088 -0.0116 0.0080 0.0085 0.0991 0.0029 -0.0538 0.0669 0.0144 50 O23 3d1+ -0.0097 -0.0687 0.1336 0.1454 -0.0727 -0.0075 0.0845 -0.0246 -0.0053 0.0004 51 O23 3d2+ -0.1480 0.0586 -0.1581 0.1316 -0.0065 -0.1870 0.0075 0.0440 -0.0117 -0.0066 52 N12 1s 0.0066 0.0197 -0.0283 -0.0873 -0.0023 -0.0297 -0.2512 0.0394 -1.0505 0.7192 53 N12 2px 0.2360 0.0517 -0.0880 -0.0015 0.3111 0.1557 0.5921 0.2134 -0.2057 0.0029 54 N12 2px 0.2943 -0.0706 -0.1618 -0.0501 0.9260 0.7916 -0.8898 -0.3863 0.1975 0.0879 55 N12 2py -0.1537 -0.1263 -0.0647 -0.4837 -0.0297 -0.1614 -0.2901 0.1991 -0.0449 -0.0064 56 N12 2py -0.2221 -0.3087 -0.0097 0.1057 0.1993 0.0416 0.3536 -0.3288 -0.1523 0.2247 57 N12 2pz 0.0268 0.1522 0.1372 0.3779 -0.1968 -0.0386 -0.1360 -0.3979 -0.0573 0.2060 58 N12 2pz 0.0472 0.2627 0.2598 0.9617 -0.6659 -0.1391 0.1194 0.5807 -0.1783 -0.1045 59 N3 2py 0.1012 -0.1834 0.0749 -0.3045 -0.2668 -0.2157 0.2760 -0.2759 0.0446 0.0499 60 N3 2py 0.1331 -0.1981 0.1668 0.0567 -0.6809 -0.6363 -0.3884 0.4823 -0.0711 -0.0600 61 N45 1s -0.0063 -0.0367 0.0612 0.0334 0.0310 -0.0411 -0.0492 -0.1034 -0.6503 -1.2066 62 N45 2px 0.3091 -0.2707 0.0588 0.1000 -0.2974 0.1156 -0.4038 0.5155 -0.0193 -0.1270 63 N45 2px 0.3100 -0.2347 0.1381 0.1231 -0.8957 0.6395 0.5691 -0.9464 0.0012 0.0706 64 N45 2py -0.1921 0.1917 0.5235 0.1015 0.1049 -0.1859 0.2975 0.0213 -0.1545 -0.0704 65 N45 2py -0.1204 0.3760 -0.0618 -0.0399 -0.2092 0.0740 -0.4413 -0.0997 0.1365 -0.1783 66 N45 2pz 0.0153 0.1002 0.4591 0.1591 -0.1343 -0.0005 0.1070 0.4643 -0.0477 0.1620 67 N45 2pz -0.0211 0.1146 0.9993 0.3017 -0.5106 0.0348 -0.1728 -0.7040 0.2074 0.0547 68 N6 2py 0.2284 0.2320 0.2345 -0.0436 0.3198 -0.1714 -0.3141 -0.1972 0.1840 -0.0089 69 N6 2py 0.2658 0.2961 -0.1199 -0.1340 0.6664 -0.5129 0.4812 0.4100 -0.3040 -0.0154 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0202 -0.0386 0.0228 0.0796 0.0668 -0.0868 -0.4806 0.9868 -0.5774 2 FE1 2py 0.0005 -0.0037 0.0039 0.0208 0.0117 -0.0576 -0.3233 0.6733 -0.4155 3 FE1 2py 0.0254 -0.0406 0.0193 0.0522 0.0654 0.0359 0.1798 -0.3903 0.2845 4 FE1 2py -0.0303 -0.0340 -0.0612 -0.3963 -0.4722 0.6705 -0.0565 0.2233 -0.6145 5 FE1 2py -0.0705 0.1547 -0.0088 -0.0058 0.0446 -1.9688 1.7251 -0.6003 -2.4042 6 FE1 3d2- 0.0008 0.0012 -0.0003 -0.0058 -0.0009 -0.0020 0.0024 -0.0010 -0.0025 7 FE1 3d2- -0.0160 0.0183 -0.0229 0.0488 0.0027 0.0040 -0.0086 0.0128 0.0123 8 FE1 3d2- 0.3011 -0.6175 1.2876 -0.4000 0.4005 0.5532 -0.3674 0.0403 0.6230 9 FE1 3d1- 0.0025 -0.0007 -0.0040 -0.0011 -0.0028 -0.0036 -0.0007 -0.0032 -0.0028 10 FE1 3d1- -0.0228 0.0153 0.0626 0.0014 0.0291 0.0082 -0.0004 0.0281 0.0247 11 FE1 3d1- 0.1435 -0.0159 -1.1367 0.7686 0.1942 0.2849 -0.2099 0.0580 0.6303 12 FE1 4f3- -0.0161 -0.0095 -0.0005 -0.0002 -0.0003 -0.0003 -0.0009 0.0002 0.0010 13 FE1 4f2- -0.0043 0.0063 0.0088 -0.0036 -0.0032 0.0015 -0.0045 0.0012 0.0013 14 FE1 4f1- -0.0019 0.0013 -0.0092 0.0034 0.0009 0.0023 -0.0013 -0.0017 -0.0011 15 FE2 2py 0.0128 -0.0288 -0.0132 -0.0872 0.0373 -0.0907 0.8535 0.7230 0.5378 16 FE2 2py 0.0045 -0.0073 -0.0035 -0.0218 0.0059 -0.0624 0.5773 0.4961 0.3894 17 FE2 2py 0.0062 -0.0214 -0.0095 -0.0620 0.0395 0.0437 -0.3249 -0.2920 -0.2716 18 FE2 2py 0.1425 -0.1811 0.0169 0.5208 -0.2877 0.6068 0.1540 0.1895 0.6027 19 FE2 2py 0.1051 -0.0988 0.0599 0.0433 -0.0002 -1.9273 -1.8183 0.2691 2.4258 20 FE2 3d2- 0.0020 -0.0007 -0.0019 0.0063 0.0010 -0.0012 -0.0037 0.0003 0.0038 21 FE2 3d2- -0.0221 0.0241 0.0249 -0.0442 -0.0168 -0.0004 0.0181 0.0074 -0.0186 22 FE2 3d2- 0.3566 -0.5759 -1.1212 0.2519 0.5760 0.5626 0.3978 -0.1594 -0.6641 23 FE2 3d1- -0.0033 0.0045 -0.0056 -0.0031 0.0048 0.0018 0.0029 0.0023 -0.0061 24 FE2 3d1- 0.0179 -0.0252 0.0688 0.0142 -0.0360 -0.0012 -0.0210 -0.0211 0.0385 25 FE2 3d1- 0.1403 -0.0939 -1.0463 0.7781 0.1494 -0.2989 -0.2010 0.0371 0.6166 26 FE2 4f3- -0.0166 -0.0089 -0.0001 0.0003 -0.0005 0.0002 -0.0004 0.0001 0.0006 27 FE2 4f2- 0.0016 -0.0041 0.0065 -0.0027 0.0008 -0.0003 -0.0036 0.0008 0.0005 28 FE2 4f1- -0.0003 -0.0001 0.0050 -0.0028 -0.0008 0.0012 0.0010 -0.0010 0.0025 29 H23 1s -0.2570 0.5682 -0.0313 -0.0798 0.2293 -0.0959 -0.0460 -0.0300 0.0327 30 H23 1s 1.4678 -3.1030 0.1658 0.4155 -1.2962 1.8679 0.1848 -0.0819 -0.1584 31 O1 2py -0.0021 0.0081 0.0047 -0.0007 -0.0104 0.0171 -0.0016 0.0025 0.0025 32 O1 2py 0.0388 0.0022 -0.0238 -0.0011 0.0624 -0.1494 0.0032 -0.0258 -0.0099 33 O1 2py -0.5777 0.0842 -0.0558 0.0989 -0.5631 1.0228 0.0013 0.1046 0.0248 34 O1 3d2- 0.0193 0.0162 0.0040 -0.0010 -0.0057 -0.0251 0.0015 0.0062 -0.0009 35 O1 3d1- 0.0066 -0.0028 -0.0438 0.0146 0.0055 0.0003 0.0097 -0.0023 0.0032 36 O23 1s -0.1881 0.3395 -0.0195 0.0417 -0.3141 -0.3727 -0.0121 0.0431 0.0201 37 O23 1s -0.7500 1.4274 -0.0851 0.0682 -0.7901 -1.3155 -0.0380 0.2305 0.0684 38 O23 2px -0.0004 0.0003 -0.0073 -0.0014 0.0183 -0.0228 0.0080 0.0225 -0.0037 39 O23 2px 0.1337 -0.1016 0.0431 0.0242 -0.1787 0.2376 -0.0152 -0.0492 0.0071 40 O23 2px 0.3380 -2.4804 0.0807 0.1408 -0.0473 1.7672 0.1267 -0.0093 -0.0933 41 O23 2py -0.0165 0.0209 -0.0021 -0.0044 0.0123 -0.0053 0.0102 0.0446 -0.0018 42 O23 2py 0.1324 -0.3123 0.0152 0.0537 -0.1928 0.1078 -0.0213 -0.1383 -0.0015 43 O23 2py 1.7475 -2.6918 0.1334 0.3124 -1.1583 5.1383 0.2448 0.1933 -0.1608 44 O23 2pz 0.0009 0.0079 0.0450 0.0526 0.0094 -0.0033 -0.0095 0.0018 0.0179 45 O23 2pz -0.0131 -0.0294 -0.2885 -0.4389 -0.0813 0.0084 -0.0495 0.0096 -0.1880 46 O23 2pz -0.1156 0.3719 -0.8022 1.6344 0.3538 0.0543 1.4734 -0.3701 -2.2940 47 O23 3d2- -0.0199 -0.0119 -0.0024 0.0032 -0.0066 -0.0198 -0.0022 -0.0054 0.0018 48 O23 3d1- -0.0116 0.0173 -0.0077 -0.0004 0.0008 0.0023 0.0336 -0.0077 -0.0369 49 O23 3d0 -0.0273 0.0558 -0.0109 0.0021 -0.0254 0.0024 -0.0028 0.0020 0.0031 50 O23 3d1+ -0.0039 0.0130 0.0455 -0.0191 -0.0031 0.0003 0.0065 -0.0016 -0.0238 51 O23 3d2+ -0.0395 -0.0197 0.0027 0.0011 -0.0044 -0.0188 0.0024 0.0102 -0.0006 52 N12 1s -0.3897 0.4894 0.1666 -0.1109 -0.0457 -0.1568 0.1515 -0.0675 -0.2236 53 N12 2px -0.4239 -0.2647 0.3745 -0.0479 0.0668 0.0347 -0.0090 -0.0064 -0.0001 54 N12 2px 0.6996 0.5923 -1.1373 0.2119 -0.2366 -0.0262 -0.0361 0.0795 0.0198 55 N12 2py 0.2123 0.1799 -0.0229 -0.3217 -0.4373 -0.0983 0.0461 0.0058 -0.1181 56 N12 2py -0.4524 -0.2243 0.0933 0.6622 0.9112 0.6797 -0.3267 0.0952 0.5211 57 N12 2pz -0.0684 0.1171 -0.2551 0.3620 0.4343 -0.0777 0.0580 -0.0228 -0.0346 58 N12 2pz 0.0622 -0.2168 0.8266 -1.0154 -0.9967 0.5112 -0.3840 0.1796 0.2624 59 N3 2py -0.2597 -0.0971 -0.3613 -0.0947 -0.2721 -0.0807 0.0199 0.0115 -0.0463 60 N3 2py 0.4542 0.1347 1.0920 0.1045 0.6596 0.3724 -0.1074 -0.0272 0.2138 61 N45 1s -0.2328 0.3828 -0.1824 0.0519 0.0205 -0.1421 -0.1612 0.0020 0.2055 62 N45 2px -0.4217 -0.2833 -0.3317 0.0541 0.0841 0.0328 0.0153 -0.0127 -0.0097 63 N45 2px 0.6450 0.6532 1.0212 -0.1790 -0.3272 -0.0376 0.0426 0.0672 -0.0017 64 N45 2py 0.2385 0.2220 0.0497 0.4220 -0.2816 -0.0824 -0.0273 0.0237 0.0978 65 N45 2py -0.4727 -0.3210 -0.1661 -0.8940 0.5988 0.6247 0.3144 -0.0621 -0.4893 66 N45 2pz 0.0711 -0.0465 -0.1954 0.5242 -0.2748 0.0798 0.0759 -0.0099 -0.0478 67 N45 2pz -0.1404 0.0797 0.7046 -1.3331 0.5317 -0.5011 -0.4504 0.0254 0.2926 68 N6 2py -0.3122 -0.0488 0.2884 0.2020 -0.2321 -0.0697 -0.0258 0.0238 0.0608 69 N6 2py 0.6114 0.0086 -0.9230 -0.3659 0.6197 0.3438 0.1190 -0.0914 -0.2525 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1145 2.3418 0.4644 0.9302 1.8307 3.6576 0.0627 0.0314 0.0629 0.0314 2px 2.0919 2.1953 0.0000 0.0000 1.5327 3.6208 0.6059 0.3500 0.5715 1.1775 2pz 2.2655 2.4460 0.0000 0.0000 1.6477 3.2727 1.2615 1.5711 1.1610 0.5899 3d0 1.9563 1.0553 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1189 1.2533 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0470 1.1193 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0934 2.1779 0.0000 0.0000 1.9071 3.2397 1.8281 -0.0149 1.7462 -0.0173 3d2- 1.0352 1.1116 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1295 1.2287 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8672 14.9433 0.4644 0.9302 6.9406 13.8354 3.7582 1.9376 3.5416 1.7814 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17079658 0.00000000 -2.04605028 Total nuclear -0.00113384 0.00000000 0.19842123 Total 0.16966274 0.00000000 -1.84762905 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00195206) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.63217226 0.00000000 0.96616380 -214.63691244 0.00000000 -454.40881994 Total nuclear 184.04612900 0.00000000 -0.00000762 184.03777158 0.00000000 456.79914620 Total -30.58604327 0.00000000 0.96615618 -30.59914086 0.00000000 2.39032626 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00195206) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.89069392 0.00000000 1.44924571 119.88358366 0.00000000 -239.77427759 Total nuclear -136.37232989 0.00000000 -0.00001144 -136.38486602 0.00000000 272.75719591 Total -16.48163597 0.00000000 1.44923427 -16.50128235 0.00000000 32.98291832 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000023 0.00000022 0.00000045 VJTIP -0.00000046 -0.00000197 -0.00000243 VJTIM 0.00000370 0.00000067 0.00000437 ATVX -0.00001217 -0.00000325 -0.00001542 AIVX -0.00000472 -0.00000052 -0.00000524 VJAIP -0.00000236 0.00000152 -0.00000085 VJAIM -0.00000244 0.00000120 -0.00000124 BVATP 0.00000033 -0.00000015 0.00000018 BVATM -0.00000008 -0.00000094 -0.00000102 BJATP 0.00000299 -0.00000072 0.00000227 BJATM 0.00000209 -0.00000055 0.00000154 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001289 -0.00000449 -0.00001738 ******************************************************************************** Single-state initialization phase begins for state 2 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.7784 -4.5264 -3.2121 -3.2072 -2.9680 -2.9664 -1.5564 -1.5328 -0.9712 -0.8935 1 FE1 1s 0.0006 0.4306 -0.0005 -0.0003 0.0004 -0.0003 0.0169 0.0075 -0.0324 -0.0148 2 FE1 1s 0.0010 0.7578 -0.0005 -0.0004 0.0010 -0.0018 0.0354 0.0156 -0.0685 -0.0324 3 FE1 1s 0.0007 0.5167 -0.0022 -0.0016 -0.0001 0.0032 0.0251 0.0115 -0.0562 -0.0220 4 FE1 1s 0.0021 0.0257 0.0078 0.0034 0.0014 -0.0073 -0.0580 -0.0280 0.0668 -0.0064 5 FE1 1s -0.0080 -0.0163 0.0271 0.0223 -0.0014 0.0056 0.0057 0.0202 -0.0788 0.0756 6 FE1 1s -0.0001 -0.0001 0.0031 0.0024 0.0000 -0.0015 0.0032 0.0024 0.0045 -0.0321 7 FE1 2px 0.0001 0.0001 0.0001 -0.0001 -0.1082 -0.0242 0.0019 -0.0042 -0.0008 -0.0065 8 FE1 2px 0.0004 0.0004 0.0005 -0.0005 -0.7154 -0.1603 0.0131 -0.0291 -0.0055 -0.0461 9 FE1 2px 0.0003 0.0002 0.0001 0.0000 -0.3874 -0.0862 0.0047 -0.0103 -0.0031 -0.0217 10 FE1 2px -0.0026 0.0002 0.0019 -0.0033 -0.0061 -0.0014 -0.0088 0.0198 0.0053 0.0397 11 FE1 2px 0.0008 0.0002 0.0004 -0.0002 0.0000 -0.0002 0.0043 -0.0062 -0.0011 -0.0041 12 FE1 2pz 0.0000 0.0000 -0.0008 -0.0006 0.0239 -0.1073 -0.0046 -0.0020 0.0074 0.0008 13 FE1 2pz -0.0001 -0.0003 -0.0051 -0.0039 0.1585 -0.7104 -0.0319 -0.0142 0.0523 0.0060 14 FE1 2pz -0.0001 0.0005 -0.0029 -0.0022 0.0880 -0.3917 -0.0133 -0.0057 0.0220 -0.0028 15 FE1 2pz 0.0000 -0.0050 -0.0109 -0.0069 0.0004 -0.0016 0.0141 0.0060 -0.0059 0.0634 16 FE1 2pz 0.0011 0.0035 -0.0082 -0.0064 0.0000 0.0022 -0.0050 -0.0064 0.0234 0.0350 17 FE1 3d0 -0.0011 -0.0063 0.0003 0.0002 -0.0004 0.0012 -0.0079 -0.0002 0.1309 -0.0009 18 FE1 3d0 -0.0004 0.0022 0.0032 0.0022 0.0004 -0.0006 -0.0023 0.0004 0.0531 -0.0057 19 FE1 3d0 0.0017 0.0026 -0.0009 -0.0013 0.0019 -0.0074 0.0019 -0.0027 0.0145 -0.0848 20 FE1 3d1+ 0.0003 0.0001 0.0000 0.0000 -0.0004 0.0001 0.0056 -0.0118 -0.0124 -0.0394 21 FE1 3d1+ 0.0003 -0.0002 -0.0005 0.0008 -0.0012 0.0002 0.0046 -0.0098 -0.0053 -0.0194 22 FE1 3d1+ 0.0039 0.0000 -0.0008 0.0007 -0.0001 -0.0002 0.0016 -0.0048 -0.0021 -0.0279 23 FE1 3d2+ -0.0006 -0.0001 -0.0001 0.0000 0.0002 0.0000 -0.0042 0.0090 0.0032 0.0192 24 FE1 3d2+ -0.0008 -0.0001 0.0001 0.0000 0.0003 -0.0001 -0.0029 0.0072 0.0010 0.0094 25 FE1 3d2+ 0.0033 -0.0001 0.0006 -0.0021 -0.0007 0.0002 0.0002 -0.0022 -0.0011 -0.0141 26 FE1 4f0 0.0000 -0.0002 -0.0001 -0.0001 0.0011 -0.0024 -0.0004 -0.0002 -0.0003 0.0004 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0044 0.0016 -0.0002 0.0005 0.0001 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0008 -0.0001 -0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0005 -0.0002 0.0003 0.0004 30 FE2 1s 0.4359 -0.0007 0.0009 0.0010 0.0001 -0.0006 0.0194 0.0089 -0.0484 0.0328 31 FE2 1s 0.7785 -0.0013 0.0012 0.0017 0.0000 -0.0002 0.0420 0.0194 -0.1061 0.0695 32 FE2 1s 0.5026 -0.0004 0.0031 0.0024 0.0011 -0.0042 0.0295 0.0137 -0.0842 0.0679 33 FE2 1s 0.0097 -0.0016 -0.0069 -0.0045 -0.0031 0.0118 -0.0935 -0.0429 0.1886 -0.0759 34 FE2 1s 0.0031 0.0085 -0.0299 -0.0231 0.0017 -0.0053 0.0103 -0.0126 0.0149 -0.0560 35 FE2 1s 0.0009 0.0006 -0.0028 -0.0024 0.0001 0.0007 -0.0010 -0.0014 0.0086 0.0176 36 FE2 2px 0.0000 0.0000 0.0668 -0.0907 0.0002 0.0001 0.0018 -0.0041 -0.0005 -0.0064 37 FE2 2px 0.0000 0.0000 0.4441 -0.6033 0.0010 0.0004 0.0128 -0.0289 -0.0033 -0.0457 38 FE2 2px 0.0008 0.0000 0.2263 -0.3076 0.0006 0.0002 0.0041 -0.0085 -0.0022 -0.0212 39 FE2 2px 0.0021 -0.0001 -0.0005 0.0024 -0.0001 -0.0002 -0.0105 0.0224 0.0030 0.0428 40 FE2 2px -0.0053 0.0001 -0.0011 -0.0002 -0.0002 -0.0001 -0.0065 0.0117 0.0098 0.0744 41 FE2 2pz -0.0002 0.0000 0.0905 0.0666 0.0003 -0.0015 0.0047 0.0021 -0.0074 -0.0033 42 FE2 2pz -0.0014 0.0002 0.6016 0.4429 0.0023 -0.0097 0.0330 0.0145 -0.0532 -0.0238 43 FE2 2pz -0.0017 0.0000 0.3096 0.2281 0.0012 -0.0049 0.0101 0.0045 -0.0099 -0.0270 44 FE2 2pz 0.0000 -0.0027 -0.0117 -0.0080 -0.0025 0.0099 -0.0360 -0.0173 0.0312 0.1323 45 FE2 2pz 0.0005 0.0022 -0.0083 -0.0066 0.0005 -0.0016 0.0006 -0.0026 -0.0208 0.0789 46 FE2 3d0 0.0016 0.0007 -0.0004 -0.0002 0.0001 -0.0001 -0.0016 -0.0002 0.0297 0.0122 47 FE2 3d0 0.0017 -0.0002 -0.0019 -0.0016 -0.0011 0.0044 -0.0027 -0.0015 0.0201 0.0048 48 FE2 3d0 -0.0076 -0.0018 -0.0045 0.0015 -0.0009 0.0033 0.0007 0.0054 -0.0149 0.0877 49 FE2 3d1+ 0.0078 -0.0001 -0.0010 0.0029 0.0000 0.0000 -0.0011 0.0078 -0.0013 0.0263 50 FE2 3d1+ 0.0046 -0.0001 -0.0010 0.0018 -0.0004 -0.0001 -0.0013 0.0067 -0.0022 0.0003 51 FE2 3d1+ 0.0066 -0.0002 -0.0017 0.0029 0.0004 0.0001 0.0057 -0.0123 -0.0068 -0.0496 52 FE2 3d2+ 0.0073 -0.0001 -0.0001 0.0014 0.0003 0.0001 0.0001 0.0045 -0.0056 -0.0091 53 FE2 3d2+ 0.0042 -0.0001 -0.0001 0.0008 0.0000 0.0000 0.0000 0.0034 -0.0040 -0.0141 54 FE2 3d2+ 0.0017 0.0001 -0.0005 0.0013 -0.0006 -0.0002 0.0006 0.0012 0.0014 -0.0106 55 FE2 4f0 0.0002 0.0000 0.0026 0.0004 0.0000 0.0001 0.0007 0.0002 -0.0002 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0002 0.0037 0.0000 0.0000 -0.0002 0.0007 0.0002 0.0017 57 FE2 4f2+ 0.0000 0.0000 -0.0023 0.0001 0.0000 0.0000 -0.0005 0.0009 0.0003 0.0008 58 FE2 4f3+ -0.0001 0.0000 -0.0008 -0.0006 0.0000 0.0000 -0.0008 -0.0003 0.0005 -0.0001 59 H1 1s -0.0019 0.0001 -0.0004 -0.0002 0.0000 0.0002 -0.0997 0.0671 -0.1316 -0.1486 60 H1 1s -0.0029 -0.0008 0.0000 0.0012 0.0004 0.0000 -0.0077 0.0147 -0.0480 -0.0443 61 H23 1s 0.0023 0.0001 0.0000 -0.0003 -0.0001 0.0003 -0.0739 -0.1423 -0.2272 0.1358 62 H23 1s 0.0027 -0.0018 0.0022 0.0005 -0.0001 -0.0005 0.0034 -0.0158 -0.0884 0.0183 63 O1 1s -0.0026 -0.0006 -0.0035 0.0007 0.0038 -0.0020 0.3727 -0.2250 -0.0118 -0.0528 64 O1 1s 0.0015 -0.0007 0.0064 -0.0011 -0.0041 0.0010 -0.4393 0.2721 0.0229 0.1060 65 O1 2px -0.0059 -0.0004 -0.0040 0.0001 0.0032 -0.0018 -0.0344 0.0378 -0.2852 -0.3215 66 O1 2px -0.0048 0.0006 -0.0033 -0.0017 0.0021 -0.0020 -0.0149 0.0162 -0.2308 -0.2742 67 O1 2px 0.0015 0.0018 0.0001 -0.0006 0.0003 0.0008 -0.0238 0.0028 -0.0213 -0.0760 68 O1 2pz -0.0113 0.0007 -0.0038 -0.0004 -0.0035 0.0011 -0.0118 0.0210 0.0104 0.1723 69 O1 2pz -0.0080 -0.0003 -0.0039 0.0002 -0.0032 0.0009 -0.0087 0.0142 0.0121 0.1355 70 O1 2pz -0.0020 0.0019 -0.0041 -0.0017 0.0015 -0.0035 -0.0049 0.0091 0.0364 -0.0334 71 O1 3d0 0.0002 0.0001 0.0000 -0.0005 -0.0004 -0.0004 0.0047 -0.0032 0.0060 0.0068 72 O1 3d1+ 0.0003 -0.0003 0.0014 -0.0004 0.0014 -0.0007 -0.0008 0.0005 0.0025 0.0017 73 O1 3d2+ 0.0001 0.0002 0.0008 0.0001 -0.0007 0.0007 -0.0152 0.0093 -0.0073 -0.0089 74 O23 1s 0.0010 -0.0012 -0.0017 -0.0040 -0.0018 -0.0061 0.3136 0.5283 -0.0084 0.0250 75 O23 1s 0.0000 -0.0011 0.0032 0.0085 0.0034 0.0042 -0.3631 -0.6266 0.0196 -0.0701 76 O23 2px -0.0014 0.0005 0.0014 0.0015 0.0000 0.0025 0.0006 0.0289 0.2542 -0.0359 77 O23 2px 0.0000 -0.0005 0.0032 0.0003 -0.0013 0.0018 -0.0001 0.0091 0.2020 -0.0519 78 O23 2px 0.0065 -0.0020 0.0018 -0.0013 0.0012 -0.0005 0.0161 0.0063 0.0079 -0.0897 79 O23 2py -0.0040 0.0009 0.0015 0.0042 0.0018 0.0047 0.0058 0.0425 0.4183 -0.3081 80 O23 2py -0.0016 -0.0007 0.0030 0.0034 0.0019 0.0036 0.0006 0.0174 0.3355 -0.2675 81 O23 2py -0.0018 -0.0034 0.0015 0.0008 0.0004 -0.0014 0.0257 0.0279 0.0172 -0.0431 82 O23 2pz 0.0069 0.0007 -0.0009 -0.0028 0.0021 0.0043 0.0129 -0.0133 -0.0386 0.0796 83 O23 2pz 0.0053 -0.0009 -0.0007 -0.0043 0.0022 0.0036 0.0091 -0.0071 -0.0224 0.0704 84 O23 2pz 0.0123 0.0033 -0.0059 -0.0086 0.0009 -0.0068 0.0108 -0.0218 0.0486 -0.2551 85 O23 3d2- 0.0005 0.0003 0.0010 0.0006 -0.0003 0.0013 -0.0110 -0.0184 -0.0104 0.0083 86 O23 3d1- -0.0007 0.0005 -0.0004 -0.0019 0.0010 0.0019 0.0007 0.0012 -0.0034 0.0054 87 O23 3d0 0.0000 0.0002 -0.0007 0.0000 0.0006 -0.0005 0.0034 0.0066 0.0102 -0.0081 88 O23 3d1+ -0.0004 0.0003 -0.0007 -0.0005 -0.0002 0.0010 0.0002 0.0003 -0.0021 0.0022 89 O23 3d2+ -0.0002 -0.0002 0.0000 -0.0011 -0.0008 -0.0010 0.0061 0.0112 0.0066 -0.0026 90 N12 1s 0.0002 0.0015 0.0001 0.0000 -0.0008 -0.0018 -0.0012 -0.0012 0.0070 0.0095 91 N12 2px -0.0004 0.0001 0.0000 -0.0001 0.0004 0.0015 0.0016 0.0023 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-0.7142 -0.8912 -0.8278 -1.1100 1 FE1 1s -0.0286 -0.0378 0.0178 0.0013 0.0109 -0.0050 0.0038 -0.0003 -0.0004 -0.0012 2 FE1 1s -0.0619 -0.0714 0.0342 0.0019 0.0191 -0.0093 0.0060 -0.0007 -0.0003 -0.0020 3 FE1 1s -0.0449 -0.1000 0.0443 0.0073 0.0384 -0.0228 0.0097 -0.0007 -0.0022 -0.0060 4 FE1 1s -0.0031 0.0620 0.0078 0.0353 0.0714 0.1810 0.1025 0.0051 0.0061 0.0199 5 FE1 1s 0.0430 -0.1539 -0.1175 -0.1490 -0.2991 -0.3748 -0.2057 -0.0199 0.0165 0.0241 6 FE1 1s -0.0566 0.0022 -0.0031 -0.0011 0.0309 0.0021 0.0643 -0.0029 -0.0031 0.0048 7 FE1 2px 0.0041 -0.0031 -0.0042 0.0060 -0.0007 0.0043 -0.0035 0.0004 -0.0023 0.0005 8 FE1 2px 0.0292 -0.0219 -0.0296 0.0423 -0.0049 0.0306 -0.0245 0.0032 -0.0163 0.0036 9 FE1 2px 0.0123 -0.0120 -0.0071 0.0275 0.0040 0.0288 -0.0311 0.0030 -0.0024 0.0017 10 FE1 2px -0.0248 0.0237 0.0337 -0.0036 0.0027 -0.0178 0.0041 -0.0134 0.0721 -0.0064 11 FE1 2px 0.0176 0.0530 0.0157 -0.1160 -0.0261 -0.1231 0.1415 -0.0044 -0.0541 -0.0022 12 FE1 2pz 0.0021 -0.0034 0.0022 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-0.0029 0.0161 0.0078 0.0027 0.0034 -0.1133 48 FE2 3d0 0.1274 -0.0010 -0.0459 -0.0292 -0.1379 -0.0937 -0.0420 -0.0016 0.0107 0.0016 49 FE2 3d1+ -0.0082 0.0049 0.0017 -0.0222 0.0157 0.0181 -0.0098 0.0351 -0.1953 0.3345 50 FE2 3d1+ 0.0041 0.0160 0.0263 -0.0280 0.0144 0.0129 -0.0102 0.0198 -0.1183 0.0797 51 FE2 3d1+ 0.0458 0.0406 0.1016 -0.1202 0.0245 -0.0383 0.0360 0.0174 -0.1631 -0.0117 52 FE2 3d2+ 0.0132 -0.0031 -0.0054 0.0449 -0.0269 -0.0127 0.0290 -0.0042 -0.0727 -0.7093 53 FE2 3d2+ 0.0165 0.0070 0.0162 0.0195 -0.0153 -0.0093 0.0204 0.0084 -0.0703 -0.1674 54 FE2 3d2+ -0.0058 0.0121 -0.0024 0.0717 0.0028 0.0767 -0.0711 0.0168 -0.0268 0.0192 55 FE2 4f0 0.0003 0.0014 0.0003 -0.0001 0.0001 0.0020 0.0013 0.0000 -0.0003 0.0004 56 FE2 4f1+ -0.0015 0.0001 -0.0004 0.0003 0.0000 0.0000 0.0001 0.0002 0.0004 -0.0003 57 FE2 4f2+ -0.0010 -0.0004 -0.0013 0.0020 -0.0011 -0.0006 0.0010 0.0002 -0.0008 0.0009 58 FE2 4f3+ -0.0001 -0.0014 0.0004 -0.0003 -0.0005 -0.0012 -0.0010 0.0000 -0.0002 -0.0002 59 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0.0085 71 O1 3d0 -0.0040 -0.0012 -0.0017 0.0031 -0.0005 -0.0044 -0.0001 -0.0003 -0.0038 -0.0003 72 O1 3d1+ -0.0040 -0.0027 -0.0011 0.0032 0.0003 0.0013 -0.0008 0.0004 0.0022 0.0001 73 O1 3d2+ 0.0043 -0.0013 -0.0009 -0.0022 -0.0015 0.0025 0.0007 -0.0006 0.0018 -0.0001 74 O23 1s -0.0581 0.0350 0.0118 0.0112 -0.0425 0.0064 -0.0235 0.0182 -0.0141 -0.0019 75 O23 1s 0.0995 -0.0213 -0.0013 -0.0078 0.1013 0.0188 -0.0474 -0.0263 -0.0244 -0.0014 76 O23 2px 0.0804 -0.0785 -0.1842 -0.5197 0.3834 0.1779 -0.2548 -0.0843 0.0393 -0.0729 77 O23 2px 0.0693 -0.0407 -0.1408 -0.4264 0.3233 0.1555 -0.2351 -0.0819 0.0131 -0.0674 78 O23 2px 0.0383 0.0433 0.1039 -0.0285 0.1085 0.1651 -0.2357 0.0239 -0.0884 0.0011 79 O23 2py 0.3115 -0.0308 0.0747 0.2703 -0.0613 -0.1520 0.1111 0.0134 0.0787 0.0675 80 O23 2py 0.2521 0.0088 0.0580 0.2224 -0.0578 -0.1355 0.0592 0.0186 0.0381 0.0658 81 O23 2py 0.0336 0.0330 -0.0169 0.0166 -0.0217 -0.0755 0.0442 -0.0062 -0.0005 0.0066 82 O23 2pz 0.2980 0.1802 -0.3882 0.1765 0.1887 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0.1782 0.2376 0.2844 0.2794 -0.0226 0.0158 0.0514 0.0017 95 N12 2pz -0.0746 -0.2288 0.1387 0.2012 0.2258 0.2185 -0.0223 0.0045 0.0365 0.0038 96 N12 2pz -0.0781 -0.2790 0.1597 0.2411 0.3085 0.2324 0.0014 0.0125 0.0704 0.0071 97 N3 1s 0.0084 0.0234 -0.0107 0.0307 -0.0254 0.0341 -0.0800 0.0023 0.0092 -0.0018 98 N3 2px 0.0237 0.0612 -0.0273 0.0781 -0.0755 0.0975 -0.2125 0.0097 0.0225 -0.0045 99 N3 2px 0.0282 0.0206 -0.0083 0.1040 -0.0467 0.1023 -0.2340 0.0165 0.0449 -0.0037 100 N3 2pz -0.0454 -0.1168 0.0515 -0.1678 0.1312 -0.1856 0.4269 -0.0178 -0.0553 0.0089 101 N3 2pz -0.0431 -0.1457 0.0708 -0.2027 0.1739 -0.2363 0.5281 -0.0311 -0.1028 0.0098 102 N45 1s -0.0851 0.0314 -0.0632 0.0261 0.0017 0.0153 0.0250 -0.0083 0.0423 0.0035 103 N45 2px 0.2113 -0.0774 0.1518 -0.0614 -0.0089 -0.0387 -0.0616 0.0210 -0.1066 -0.0103 104 N45 2px 0.2247 -0.0141 0.2385 -0.1257 -0.0026 -0.0514 -0.0570 0.0307 -0.1687 -0.0068 105 N45 2py 0.3657 -0.1256 0.2800 -0.1149 -0.0110 -0.0652 -0.1124 0.0376 -0.1829 -0.0083 106 N45 2py 0.3095 -0.0912 0.2134 -0.0766 -0.0372 -0.0495 -0.1118 0.0346 -0.1586 -0.0051 107 N45 2pz -0.2978 0.0959 -0.2284 0.0890 0.0090 0.0494 0.0856 -0.0316 0.1505 0.0139 108 N45 2pz -0.3334 0.1674 -0.2660 0.1476 0.0071 0.1009 0.1446 -0.0328 0.1803 0.0098 109 N6 1s -0.0198 0.0470 0.0341 -0.0126 0.0124 0.0163 0.0018 0.0087 -0.0447 -0.0007 110 N6 2px -0.0952 0.2328 0.1756 -0.0604 0.0638 0.0833 0.0076 0.0441 -0.2204 -0.0017 111 N6 2px -0.0624 0.2253 0.2205 -0.0655 0.0811 0.0934 -0.0015 0.0491 -0.2424 0.0019 112 N6 2pz -0.0644 0.1628 0.1299 -0.0417 0.0425 0.0552 0.0031 0.0322 -0.1563 -0.0014 113 N6 2pz -0.0691 0.1985 0.1304 -0.0582 0.0535 0.0687 0.0344 0.0342 -0.1759 -0.0002 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8456 -0.9612 -0.2265 -0.1976 -0.1736 -0.1607 -0.1415 -0.1321 -0.1042 -0.0885 1 FE1 1s -0.0023 -0.0020 -0.0003 0.0063 -0.0170 -0.0014 -0.0001 0.0003 0.0003 -0.0241 2 FE1 1s -0.0057 -0.0031 -0.0007 0.0169 -0.0365 -0.0019 0.0031 0.0005 0.0023 -0.0533 3 FE1 1s -0.0019 -0.0114 -0.0008 0.0004 -0.0391 -0.0076 -0.0127 0.0016 -0.0062 -0.0511 4 FE1 1s -0.0014 0.0408 -0.0077 -0.0277 0.3434 0.0723 0.1056 -0.0680 0.1259 0.6244 5 FE1 1s 0.0445 0.0049 0.0623 -1.7446 -1.9946 -0.5743 0.4479 0.3021 -3.3722 -0.2551 6 FE1 1s 0.0077 0.0055 0.0031 -0.0814 0.6487 0.0510 -0.7671 -0.0990 -3.5630 -1.9744 7 FE1 2px 0.0005 -0.0003 -0.0002 0.0001 -0.0001 0.0017 -0.0001 -0.0021 0.0004 0.0005 8 FE1 2px 0.0038 -0.0020 -0.0016 0.0008 -0.0008 0.0127 -0.0008 -0.0150 0.0031 0.0033 9 FE1 2px -0.0074 -0.0004 -0.0019 0.0012 0.0041 -0.0104 -0.0025 -0.0007 0.0037 0.0060 10 FE1 2px 0.0102 -0.0025 0.0429 -0.0106 -0.0446 0.2738 0.0131 -0.0527 -0.0143 -0.0449 11 FE1 2px 0.0154 -0.0030 -0.0138 -0.0588 0.0254 0.1296 -0.3332 2.1954 0.0386 -0.1257 12 FE1 2pz -0.0003 -0.0003 0.0000 -0.0011 -0.0008 -0.0004 0.0032 0.0004 -0.0026 0.0005 13 FE1 2pz -0.0024 -0.0024 0.0001 -0.0080 -0.0057 -0.0028 0.0235 0.0029 -0.0188 0.0036 14 FE1 2pz 0.0001 0.0018 0.0007 -0.0112 0.0166 0.0023 -0.0104 -0.0022 0.0008 0.0273 15 FE1 2pz 0.0078 -0.0455 -0.0013 0.0522 -0.1955 -0.0450 0.1895 0.0657 -0.1212 -0.3334 16 FE1 2pz -0.0170 -0.0139 -0.0142 0.6006 0.8502 0.2756 -1.2405 -0.2617 2.5581 1.2106 17 FE1 3d0 -0.0441 0.0553 0.0079 -0.0003 -0.0198 -0.0050 0.0227 0.0042 -0.0206 -0.0262 18 FE1 3d0 -0.0115 0.0314 0.0043 0.0141 -0.0027 -0.0045 0.0114 0.0019 0.0066 -0.0186 19 FE1 3d0 -0.0242 0.0187 -0.0096 0.0910 0.1414 0.0783 0.0333 -0.0226 -0.0089 0.1272 20 FE1 3d1+ -0.7442 -0.0271 -0.0072 -0.0004 0.0035 -0.0087 -0.0067 -0.0206 0.0061 0.0070 21 FE1 3d1+ -0.2403 -0.0107 -0.0045 -0.0003 0.0027 -0.0163 -0.0063 0.0021 0.0036 0.0023 22 FE1 3d1+ 0.0461 0.0054 -0.0523 0.0123 0.0192 -0.0386 0.1061 -0.3758 -0.0265 0.0869 23 FE1 3d2+ 0.2062 -0.0114 -0.0113 -0.0006 -0.0034 0.0149 0.0063 -0.0016 -0.0048 -0.0020 24 FE1 3d2+ 0.0624 -0.0044 0.0032 -0.0014 -0.0060 0.0053 0.0007 -0.0103 -0.0027 -0.0105 25 FE1 3d2+ -0.0616 0.0057 -0.0454 0.0046 0.0442 0.0812 0.0104 0.2075 0.0071 0.1298 26 FE1 4f0 0.0002 0.0005 0.0000 0.0003 -0.0003 0.0000 0.0000 -0.0001 0.0004 -0.0005 27 FE1 4f1+ -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 28 FE1 4f2+ 0.0002 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0001 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0002 0.0000 30 FE2 1s 0.0100 0.0017 -0.0013 0.0162 -0.0118 0.0002 -0.0106 0.0007 0.0130 -0.0297 31 FE2 1s 0.0191 0.0029 -0.0029 0.0401 -0.0264 -0.0002 -0.0193 0.0021 0.0292 -0.0704 32 FE2 1s 0.0118 0.0078 -0.0020 0.0220 -0.0263 0.0032 -0.0406 -0.0002 0.0304 -0.0549 33 FE2 1s 0.0016 -0.0557 0.0132 -0.2575 0.1418 0.0048 0.1259 -0.0113 -0.2581 0.4394 34 FE2 1s -0.0487 -0.0023 -0.0619 1.4830 1.6423 0.5839 -1.3089 -0.3272 2.7958 2.6548 35 FE2 1s -0.0057 -0.0041 -0.0042 -0.5275 0.1472 0.0067 1.1299 0.0731 3.9520 0.3142 36 FE2 2px 0.0012 -0.0003 0.0023 -0.0002 -0.0006 0.0034 -0.0001 0.0000 -0.0003 -0.0001 37 FE2 2px 0.0085 -0.0024 0.0172 -0.0013 -0.0044 0.0247 -0.0006 -0.0003 -0.0024 -0.0007 38 FE2 2px -0.0085 0.0008 -0.0107 -0.0021 -0.0011 -0.0045 -0.0052 0.0112 -0.0007 0.0000 39 FE2 2px -0.0040 0.0094 -0.0383 0.0367 0.0165 0.1492 0.1033 -0.2125 0.0092 -0.0105 40 FE2 2px 0.0729 -0.0078 0.0798 -0.0141 0.0361 -1.7298 -0.0358 -1.3980 0.0000 0.0063 41 FE2 2pz 0.0005 -0.0004 0.0000 -0.0019 -0.0021 -0.0002 -0.0012 -0.0003 -0.0006 -0.0007 42 FE2 2pz 0.0034 -0.0032 0.0000 -0.0140 -0.0150 -0.0013 -0.0085 -0.0024 -0.0045 -0.0052 43 FE2 2pz 0.0011 0.0055 0.0006 0.0312 0.0013 -0.0019 0.0143 0.0007 0.0180 -0.0302 44 FE2 2pz 0.0020 -0.0506 -0.0043 -0.3525 -0.1019 0.0243 -0.2832 -0.0002 -0.1584 0.2799 45 FE2 2pz -0.0075 -0.0051 -0.0127 1.3173 1.3205 0.1098 0.8399 0.0205 1.9646 0.6395 46 FE2 3d0 0.0141 -0.7678 -0.0771 0.0197 0.0156 -0.0008 0.0171 -0.0002 0.0208 0.0023 47 FE2 3d0 0.0036 -0.2113 -0.0199 0.0009 -0.0038 0.0015 0.0122 -0.0025 0.0015 0.0024 48 FE2 3d0 0.0250 -0.0147 0.0305 -0.1392 -0.1019 -0.0885 0.0601 0.1108 -0.2274 -0.0759 49 FE2 3d1+ -0.0994 -0.2715 0.7810 0.0033 0.0026 -0.0171 0.0024 -0.0205 0.0047 -0.0002 50 FE2 3d1+ -0.0660 -0.0696 0.1509 -0.0003 -0.0014 0.0128 0.0013 -0.0057 -0.0005 -0.0020 51 FE2 3d1+ -0.0519 0.0141 -0.1252 -0.0163 -0.0051 -0.2504 0.0381 -0.2496 -0.0386 -0.0093 52 FE2 3d2+ -0.0726 0.3622 0.4308 0.0002 -0.0015 0.0097 0.0004 -0.0059 -0.0015 0.0036 53 FE2 3d2+ -0.0412 0.0943 0.0762 -0.0028 -0.0050 0.0107 0.0002 0.0067 -0.0039 -0.0051 54 FE2 3d2+ -0.0558 -0.0004 -0.0496 0.0273 0.0412 -0.1374 -0.0054 -0.1771 0.0406 0.0780 55 FE2 4f0 -0.0003 0.0009 -0.0001 -0.0002 0.0005 -0.0001 0.0006 -0.0001 0.0002 0.0009 56 FE2 4f1+ 0.0001 0.0002 -0.0006 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0002 -0.0003 57 FE2 4f2+ -0.0005 -0.0004 -0.0010 -0.0001 0.0000 0.0004 0.0000 0.0006 0.0000 0.0001 58 FE2 4f3+ -0.0001 -0.0002 -0.0001 0.0002 -0.0003 0.0000 -0.0006 -0.0001 0.0000 -0.0004 59 H1 1s 0.0485 -0.0126 0.0289 -0.0074 0.0183 -0.0047 0.0192 0.0094 -0.0176 0.0366 60 H1 1s 0.0686 -0.0072 0.0463 0.0377 -0.0557 -0.0682 -0.0455 -0.0008 0.0711 -0.1692 61 H23 1s -0.0470 -0.0134 -0.0314 -0.0147 0.0300 0.0036 0.0343 -0.0042 -0.0301 0.0718 62 H23 1s -0.0668 0.0007 -0.0461 0.0960 -0.0703 0.0363 -0.0102 -0.0004 0.1322 -0.3204 63 O1 1s 0.0604 -0.0060 0.0463 -0.0231 0.0430 -0.0336 0.0294 0.0246 -0.0228 0.0536 64 O1 1s -0.0723 0.0071 -0.0565 0.0776 -0.1399 0.1775 -0.0747 -0.1065 0.0812 -0.2096 65 O1 2px 0.1146 -0.0235 0.0742 0.0195 -0.0296 0.0524 -0.0080 -0.0411 0.0170 -0.0199 66 O1 2px 0.1012 -0.0251 0.0714 -0.0087 -0.0346 0.1059 -0.0341 -0.0757 0.0109 0.0030 67 O1 2px -0.0140 -0.0010 -0.0084 -0.1565 0.1881 0.3688 0.1686 -0.0458 -0.2515 0.6047 68 O1 2pz 0.1065 0.0421 0.1169 -0.0185 -0.0056 -0.0388 0.0285 -0.0472 -0.0041 0.0195 69 O1 2pz 0.0655 0.0395 0.0992 -0.0231 -0.0005 -0.0506 0.0542 -0.0614 -0.0135 0.0400 70 O1 2pz 0.0035 0.0135 0.0517 0.1875 0.1549 -0.1339 -0.1646 -0.5246 0.2559 0.0406 71 O1 3d0 -0.0034 0.0007 -0.0022 -0.0008 0.0007 -0.0036 -0.0019 0.0018 0.0006 0.0002 72 O1 3d1+ -0.0023 0.0003 0.0024 0.0010 0.0012 0.0006 -0.0007 0.0014 0.0008 0.0000 73 O1 3d2+ 0.0034 -0.0011 0.0025 0.0013 -0.0022 0.0032 -0.0010 -0.0021 0.0006 -0.0011 74 O23 1s -0.0568 -0.0048 -0.0461 -0.0427 0.0723 0.0327 0.0618 -0.0167 -0.0396 0.1108 75 O23 1s 0.0682 0.0190 0.0568 0.1465 -0.2099 -0.1709 -0.2151 0.0829 0.1744 -0.4035 76 O23 2px 0.0257 0.0593 0.0285 -0.0149 0.0022 0.0875 0.0161 -0.0558 -0.0112 -0.0037 77 O23 2px 0.0146 0.0607 0.0207 0.0118 -0.0028 0.0479 0.0351 -0.0377 -0.0017 -0.0497 78 O23 2px -0.1146 0.0224 -0.0864 0.2424 -0.0501 0.6245 0.2141 -0.2358 0.2026 -0.2816 79 O23 2py 0.1106 -0.0081 0.0731 -0.0260 0.0426 0.0119 0.0340 -0.0066 -0.0245 0.0576 80 O23 2py 0.1032 -0.0011 0.0702 0.0283 0.0365 0.0751 0.1169 -0.0438 -0.0166 0.0129 81 O23 2py 0.0546 0.0019 0.0329 0.2676 -0.3405 -0.0132 -0.0500 0.0596 0.2967 -1.2877 82 O23 2pz -0.0802 0.0672 -0.1015 -0.0400 -0.0160 0.0285 0.0550 0.0481 -0.0192 0.0362 83 O23 2pz -0.0465 0.0574 -0.0865 -0.0548 -0.0134 0.0271 0.0842 0.0597 -0.0338 0.0698 84 O23 2pz -0.0533 0.0376 -0.1040 0.2723 0.2276 0.5335 -0.4011 0.3491 0.3985 0.0826 85 O23 3d2- -0.0027 -0.0013 -0.0024 0.0020 -0.0027 -0.0040 -0.0028 0.0023 0.0009 -0.0020 86 O23 3d1- -0.0017 -0.0012 0.0020 -0.0018 -0.0019 -0.0004 -0.0004 0.0003 -0.0004 0.0003 87 O23 3d0 0.0032 0.0002 0.0022 -0.0014 0.0002 0.0040 -0.0025 -0.0024 0.0009 0.0011 88 O23 3d1+ -0.0006 -0.0003 0.0011 -0.0012 -0.0011 0.0010 0.0004 0.0029 -0.0008 0.0000 89 O23 3d2+ 0.0020 0.0001 0.0009 -0.0012 0.0018 -0.0006 0.0014 0.0005 -0.0007 0.0003 90 N12 1s 0.0063 -0.0030 -0.0017 0.0087 -0.0309 0.0027 0.0248 -0.0043 -0.0133 -0.0358 91 N12 2px -0.0243 0.0064 0.0042 -0.0106 0.0206 -0.0218 0.0033 0.0645 -0.0063 0.0295 92 N12 2px -0.0531 0.0054 0.0181 0.0025 -0.0111 -0.0030 0.0551 -0.0031 -0.0463 0.0014 93 N12 2py -0.0360 0.0119 0.0051 -0.0167 0.0286 0.0003 0.0259 -0.0394 -0.0137 0.0725 94 N12 2py -0.0753 0.0132 -0.0094 0.0109 0.0125 0.0299 0.1514 -0.1365 -0.0908 0.1533 95 N12 2pz -0.0324 0.0102 0.0042 -0.0053 0.0439 0.0102 -0.0720 -0.0250 0.0783 0.0925 96 N12 2pz -0.0511 0.0124 0.0145 -0.0125 0.0113 0.0043 -0.0307 -0.0770 0.0757 0.0851 97 N3 1s -0.0081 -0.0008 0.0011 0.0044 -0.0124 -0.0085 0.0061 0.0096 -0.0035 -0.0161 98 N3 2px -0.0180 -0.0011 0.0025 0.0070 0.0036 -0.0067 -0.0370 0.0000 0.0326 0.0133 99 N3 2px -0.0533 -0.0007 0.0029 -0.0059 0.0332 0.0199 -0.0824 -0.1500 0.0914 0.0628 100 N3 2pz 0.0560 0.0045 -0.0047 -0.0106 0.0184 0.0141 0.0040 0.0072 0.0086 0.0522 101 N3 2pz 0.0938 0.0068 -0.0149 -0.0239 0.0010 0.0072 0.0483 0.0733 -0.0260 0.0608 102 N45 1s 0.0244 0.0012 0.0210 0.0438 -0.0008 0.0138 0.0088 0.0054 0.0227 -0.0394 103 N45 2px -0.0603 0.0017 -0.0599 -0.0140 0.0293 -0.0948 0.0193 -0.0340 -0.0058 0.0307 104 N45 2px -0.0812 0.0009 -0.1067 0.0341 0.0589 -0.0938 0.1180 -0.0252 0.0086 -0.0116 105 N45 2py -0.1071 -0.0043 -0.1019 -0.0269 0.0349 0.0451 0.0365 0.0436 -0.0347 0.0948 106 N45 2py -0.0990 -0.0042 -0.1056 0.0715 0.0986 0.1295 0.1708 0.1438 -0.0174 0.1570 107 N45 2pz 0.0875 0.0078 0.0851 0.0908 0.0401 -0.0049 0.0744 0.0157 0.1036 -0.0601 108 N45 2pz 0.1013 -0.0028 0.1279 0.0271 -0.0557 -0.0481 -0.0381 0.0629 0.1516 -0.2198 109 N6 1s -0.0260 0.0040 -0.0214 0.0228 0.0023 -0.0148 0.0041 0.0000 0.0135 -0.0193 110 N6 2px -0.1291 0.0171 -0.1183 0.0137 -0.0205 -0.0055 -0.0250 0.0179 0.0163 -0.0452 111 N6 2px -0.1452 0.0231 -0.1646 -0.0257 -0.0504 0.1125 -0.1042 0.0590 0.0217 -0.0503 112 N6 2pz -0.0919 0.0170 -0.0839 0.0484 0.0242 0.0033 0.0486 0.0014 0.0557 -0.0374 113 N6 2pz -0.0940 0.0150 -0.1137 0.0295 -0.0038 0.0421 0.0474 0.0159 0.0797 -0.1043 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0761 -0.0549 -0.0387 -0.0292 -0.0221 -0.0191 -0.0031 0.0085 0.0143 0.0419 1 FE1 1s 0.0012 -0.0024 -0.0013 -0.0024 0.0063 -0.0066 0.0039 0.0165 0.0160 -0.0023 2 FE1 1s 0.0024 -0.0051 -0.0001 -0.0020 0.0137 -0.0141 0.0032 0.0392 0.0146 0.0018 3 FE1 1s 0.0040 -0.0067 -0.0140 -0.0187 0.0135 -0.0157 0.0275 0.0288 0.1189 -0.0312 4 FE1 1s -0.1091 0.0119 0.3559 0.2075 0.5197 -0.0375 0.3110 0.7488 -2.1247 0.3234 5 FE1 1s -0.3024 0.8004 3.6804 0.3536 -3.0276 -0.3433 -0.6080 -4.7033 -0.9401 -3.1682 6 FE1 1s 0.1028 0.4737 1.7771 0.4827 -0.7358 0.0090 -0.6485 -1.6322 -0.8519 -0.6829 7 FE1 2px 0.0023 0.0001 0.0008 -0.0008 -0.0013 0.0026 -0.0016 0.0007 0.0002 -0.0012 8 FE1 2px 0.0165 0.0008 0.0060 -0.0060 -0.0092 0.0185 -0.0119 0.0051 0.0014 -0.0086 9 FE1 2px 0.0192 -0.0031 0.0057 -0.0160 0.0017 0.0083 0.0024 -0.0108 -0.0088 0.0056 10 FE1 2px -0.5084 -0.1290 -0.0726 0.4025 -0.0264 0.1160 -0.0817 0.0323 0.0369 -0.0339 11 FE1 2px 0.2099 1.1345 -0.0764 0.2454 -0.4719 0.4795 -0.4363 1.1032 0.4592 -0.9840 12 FE1 2pz -0.0007 -0.0007 0.0000 -0.0006 -0.0004 -0.0029 0.0034 0.0085 -0.0036 -0.0012 13 FE1 2pz -0.0053 -0.0050 0.0001 -0.0045 -0.0026 -0.0213 0.0249 0.0617 -0.0260 -0.0086 14 FE1 2pz -0.0083 -0.0025 0.0051 0.0006 -0.0401 -0.0239 0.0144 -0.0134 0.0056 -0.0181 15 FE1 2pz 0.0811 -0.0107 -0.2919 -0.1596 0.2874 0.3087 -0.5158 0.2627 0.6844 0.3714 16 FE1 2pz -0.1329 -0.4571 -1.1938 -0.2948 1.3702 -0.1397 1.4279 3.4049 0.6222 1.6607 17 FE1 3d0 0.0032 0.0006 0.0021 0.0012 0.0309 -0.0072 0.0809 0.0260 0.0753 0.0168 18 FE1 3d0 0.0024 0.0026 0.0194 0.0049 0.0222 -0.0074 0.0872 0.0087 -0.0076 -0.0282 19 FE1 3d0 0.0304 -0.0136 -0.3651 0.1566 -0.5102 -0.1485 -0.4367 -0.9669 0.0361 0.0607 20 FE1 3d1+ -0.0174 -0.0237 0.0047 0.0170 -0.0220 0.0609 -0.0054 -0.0078 -0.0068 0.0096 21 FE1 3d1+ 0.0142 0.0026 0.0025 0.0045 -0.0261 0.0395 -0.0044 0.0036 0.0048 0.0081 22 FE1 3d1+ 0.1448 -0.0323 -0.0207 0.0387 0.3093 -0.1645 0.1968 -0.2659 -0.2637 0.1207 23 FE1 3d2+ 0.0143 0.0153 -0.0018 0.0000 -0.0250 0.0369 0.0090 0.0244 0.0142 -0.0088 24 FE1 3d2+ -0.0186 -0.0217 0.0056 -0.0081 -0.0310 0.0268 -0.0074 0.0245 0.0273 -0.0053 25 FE1 3d2+ 0.3614 0.4830 -0.1229 0.3614 0.2792 -0.0640 0.1850 -0.1298 -0.3073 0.0120 26 FE1 4f0 0.0002 0.0002 0.0003 0.0001 0.0008 0.0010 -0.0019 -0.0008 0.0006 0.0005 27 FE1 4f1+ -0.0005 -0.0006 0.0001 -0.0002 0.0003 -0.0003 -0.0004 0.0003 0.0000 -0.0013 28 FE1 4f2+ -0.0002 0.0003 -0.0001 -0.0006 0.0005 -0.0013 0.0002 -0.0008 0.0001 0.0010 29 FE1 4f3+ -0.0001 0.0000 0.0005 0.0000 0.0006 -0.0002 -0.0008 0.0000 -0.0012 0.0001 30 FE2 1s -0.0014 -0.0013 0.0054 0.0043 -0.0284 -0.0060 -0.0323 0.0092 0.0377 0.0918 31 FE2 1s -0.0016 -0.0043 0.0054 0.0077 -0.0664 -0.0144 -0.0638 0.0209 0.0657 0.1868 32 FE2 1s -0.0094 0.0022 0.0401 0.0186 -0.0623 -0.0121 -0.1148 0.0214 0.1699 0.3084 33 FE2 1s -0.0345 -0.0563 -0.2170 -0.0118 -0.3414 -0.3669 1.2394 0.0766 -2.2429 -2.3801 34 FE2 1s -0.1070 -0.7447 -3.3049 -0.4256 2.2975 0.0070 0.2370 4.6504 3.9466 4.6538 35 FE2 1s 0.1569 -0.4844 -1.9687 -0.4793 1.0908 0.2583 0.5177 1.4149 0.4851 0.4350 36 FE2 2px 0.0018 0.0001 0.0006 -0.0032 -0.0036 0.0032 -0.0017 0.0033 0.0031 -0.0037 37 FE2 2px 0.0132 0.0009 0.0043 -0.0234 -0.0261 0.0234 -0.0122 0.0242 0.0228 -0.0276 38 FE2 2px 0.0069 0.0056 -0.0020 0.0090 -0.0193 0.0176 -0.0099 0.0200 0.0126 -0.0218 39 FE2 2px -0.3548 -0.3315 0.0375 -0.1129 0.3647 -0.2975 0.2311 -0.4727 -0.2836 0.5046 40 FE2 2px 1.0259 -0.3550 0.3748 -1.5716 -0.3751 -0.3929 -0.2577 0.0520 0.3651 0.0210 41 FE2 2pz 0.0013 0.0004 -0.0016 -0.0012 0.0095 0.0046 0.0000 -0.0031 0.0027 -0.0050 42 FE2 2pz 0.0098 0.0028 -0.0114 -0.0090 0.0698 0.0339 0.0001 -0.0228 0.0201 -0.0366 43 FE2 2pz 0.0078 0.0014 -0.0032 0.0022 0.0100 0.0074 0.0108 -0.0427 -0.0309 -0.0330 44 FE2 2pz -0.1745 -0.0607 0.0838 -0.0138 -0.5381 -0.3172 -0.0902 1.1577 0.2194 0.9620 45 FE2 2pz 0.2578 -0.4985 -2.7401 -0.7054 2.3363 0.8467 -0.4417 1.9074 1.3764 1.2166 46 FE2 3d0 -0.0046 0.0142 0.0694 0.0196 0.0085 -0.0035 0.0268 -0.0288 0.0204 -0.0045 47 FE2 3d0 0.0029 0.0063 0.0370 0.0165 0.0608 0.0038 0.0496 0.0104 -0.0474 -0.0209 48 FE2 3d0 -0.0721 -0.1175 -0.3938 -0.4698 -0.6053 0.1481 -1.1085 0.9420 0.9680 0.6910 49 FE2 3d1+ 0.0022 0.0478 -0.0064 0.0094 0.0053 -0.0109 0.0055 -0.0051 -0.0074 0.0108 50 FE2 3d1+ -0.0321 0.0078 -0.0092 0.0104 -0.0022 0.0025 -0.0004 0.0003 0.0030 -0.0116 51 FE2 3d1+ 0.0024 -0.2734 0.1319 -0.2684 0.0696 -0.0110 -0.0997 0.0538 0.1121 -0.0534 52 FE2 3d2+ 0.0428 -0.0325 0.0096 -0.0125 0.0009 -0.0063 -0.0076 0.0046 0.0000 -0.0029 53 FE2 3d2+ -0.0165 -0.0280 0.0105 -0.0044 -0.0015 0.0093 -0.0115 0.0101 0.0131 -0.0031 54 FE2 3d2+ 0.4229 0.2717 -0.1128 0.0551 0.0103 -0.2353 0.1640 -0.2130 -0.1266 0.1640 55 FE2 4f0 -0.0007 0.0006 0.0019 0.0009 0.0005 -0.0004 0.0012 0.0004 -0.0015 -0.0008 56 FE2 4f1+ -0.0013 0.0007 0.0004 -0.0018 -0.0010 0.0008 0.0001 0.0003 0.0001 0.0002 57 FE2 4f2+ 0.0010 -0.0013 0.0009 -0.0014 -0.0007 0.0005 0.0003 0.0000 0.0002 0.0000 58 FE2 4f3+ -0.0002 0.0000 -0.0015 0.0002 -0.0001 -0.0001 0.0000 0.0001 -0.0010 0.0005 59 H1 1s -0.0325 -0.0494 -0.0090 -0.0001 -0.0188 0.0138 0.0167 0.0165 -0.0798 -0.0224 60 H1 1s 0.2986 0.2628 0.0352 -0.1377 -0.1165 -0.1022 0.0498 0.1921 -0.2294 -0.2248 61 H23 1s 0.0141 0.0372 -0.0293 -0.0081 -0.0404 -0.0526 -0.0095 0.0573 -0.1143 -0.0510 62 H23 1s -0.2490 -0.2770 0.0640 0.1377 0.0585 0.0561 0.2652 0.0714 -0.5300 -0.3186 63 O1 1s -0.0456 -0.0367 -0.0002 0.0276 0.0072 -0.0113 0.0466 -0.0162 -0.0462 -0.0121 64 O1 1s 0.0396 0.0341 0.0189 -0.0390 -0.0345 0.0435 -0.1185 0.0606 0.1485 0.0564 65 O1 2px 0.0857 0.1168 0.0143 -0.0044 0.0489 -0.0435 0.0150 -0.0229 0.0705 -0.0464 66 O1 2px 0.0419 0.1334 0.0127 0.0060 0.0534 -0.0794 -0.0277 -0.0624 0.2007 -0.0104 67 O1 2px -1.6082 -1.5567 -0.1172 0.6386 -0.1378 0.2519 0.3121 -0.2003 -0.9363 0.6929 68 O1 2pz -0.0152 0.0193 0.0453 0.0756 0.0771 0.0398 -0.0211 0.0503 -0.0363 -0.0639 69 O1 2pz -0.0114 0.0204 0.0743 0.0935 0.1974 0.0716 -0.0119 0.0814 -0.0892 -0.0762 70 O1 2pz 0.2205 -0.3728 -0.3684 -0.5610 -0.6095 -0.8064 0.5012 -1.1557 0.1099 0.4091 71 O1 3d0 -0.0019 0.0015 -0.0004 0.0019 0.0022 -0.0027 0.0011 -0.0034 0.0005 0.0025 72 O1 3d1+ 0.0002 -0.0012 -0.0012 -0.0011 -0.0029 -0.0028 0.0035 -0.0058 -0.0024 -0.0056 73 O1 3d2+ 0.0016 0.0016 -0.0011 -0.0033 -0.0025 -0.0008 -0.0010 0.0042 -0.0080 -0.0055 74 O23 1s 0.0239 0.0394 0.0113 -0.0259 -0.0379 -0.0193 0.0314 0.0381 -0.0393 -0.0944 75 O23 1s 0.0277 -0.0345 0.0178 0.0657 0.1032 0.0436 -0.0468 -0.0956 0.0679 0.3689 76 O23 2px -0.0816 0.0432 -0.0159 -0.1024 -0.0890 -0.0588 -0.1196 0.1025 0.0237 -0.0269 77 O23 2px -0.1114 0.0516 -0.0110 -0.1498 -0.1207 -0.0980 -0.1619 0.1899 -0.0178 -0.0989 78 O23 2px -0.1142 -0.3152 -0.2675 1.4953 1.5422 0.4551 1.3179 -1.7678 -0.7915 0.6734 79 O23 2py 0.1162 0.0802 -0.0558 0.0345 -0.0520 -0.0840 -0.0455 0.0591 -0.0953 0.1063 80 O23 2py 0.0992 0.0920 -0.0612 0.0766 0.0379 -0.1132 0.0100 0.0878 -0.3033 0.1136 81 O23 2py -1.2934 -1.4072 0.3925 -0.0783 0.7322 0.9721 0.0419 -0.6893 1.1954 -0.5214 82 O23 2pz 0.0128 0.0046 0.1216 -0.0735 0.1518 0.0148 0.0092 0.0384 -0.0617 -0.0444 83 O23 2pz 0.0140 0.0213 0.1842 -0.0977 0.3216 0.0752 0.0094 0.0982 -0.1207 -0.0264 84 O23 2pz -0.1148 0.2200 -1.1026 1.2586 -1.1683 -0.3607 0.4895 -0.8666 0.2693 -1.0056 85 O23 3d2- -0.0033 -0.0042 -0.0028 0.0022 -0.0007 -0.0019 0.0007 0.0026 -0.0146 -0.0039 86 O23 3d1- 0.0015 -0.0032 0.0036 -0.0002 0.0068 -0.0004 -0.0072 0.0052 0.0015 0.0150 87 O23 3d0 0.0019 -0.0007 0.0020 -0.0013 -0.0015 0.0044 -0.0005 -0.0012 0.0039 -0.0007 88 O23 3d1+ -0.0026 0.0048 0.0009 -0.0027 0.0012 0.0066 0.0004 0.0032 0.0014 0.0112 89 O23 3d2+ -0.0030 -0.0015 0.0017 -0.0011 0.0009 -0.0014 -0.0014 -0.0013 0.0100 0.0030 90 N12 1s 0.0044 -0.0042 0.0041 0.0027 0.0155 0.0015 -0.0026 0.0664 -0.0293 0.0110 91 N12 2px -0.0523 -0.0110 -0.0159 -0.0683 0.0723 -0.2188 0.0391 -0.1555 0.0093 0.1154 92 N12 2px -0.2997 -0.1993 -0.0855 -0.2014 0.1268 -0.6112 -0.0083 -0.4659 0.1185 0.4563 93 N12 2py 0.0206 -0.0002 -0.0297 0.0623 -0.0959 0.1383 0.1126 -0.0674 0.0459 0.0451 94 N12 2py 0.1563 0.0999 -0.2223 0.2894 -0.2130 0.3979 0.3036 -0.2679 0.0632 0.2893 95 N12 2pz -0.0318 -0.0143 0.0484 -0.0189 0.0247 -0.0172 -0.2408 -0.1655 -0.0786 -0.1205 96 N12 2pz -0.0836 -0.0406 0.1599 -0.0670 0.1088 -0.0171 -0.6418 -0.4443 -0.1706 -0.5016 97 N3 1s -0.0003 0.0011 0.0017 -0.0026 0.0130 -0.0061 0.0034 0.0244 -0.0195 0.0135 98 N3 2px 0.0144 0.0140 0.0159 0.0232 -0.0058 0.0848 -0.0391 -0.0846 -0.0656 0.1241 99 N3 2px -0.0046 0.0256 0.0838 0.1103 0.0491 0.2257 -0.0085 -0.2791 -0.2450 0.3867 100 N3 2pz 0.0181 0.0321 0.0031 0.0117 -0.0475 0.0649 -0.0634 -0.0847 -0.0018 -0.0088 101 N3 2pz 0.0800 0.1059 0.0322 0.0298 -0.0547 0.1940 -0.1182 -0.2200 -0.0159 -0.0377 102 N45 1s -0.0005 -0.0125 -0.0026 0.0003 -0.0721 -0.0185 -0.0119 0.0070 -0.0145 0.0253 103 N45 2px -0.1759 0.1688 -0.0273 0.2340 0.0783 -0.0543 -0.0245 0.0198 0.0442 -0.0663 104 N45 2px -0.6817 0.3842 -0.0769 0.6607 0.1996 -0.1294 -0.1699 0.0497 0.1638 -0.2309 105 N45 2py 0.1077 -0.1314 0.1119 0.0405 0.0732 -0.0035 0.0184 0.0075 0.0283 -0.1129 106 N45 2py 0.4377 -0.3271 0.2529 0.0361 0.0904 -0.0601 0.0093 -0.0838 0.0081 -0.3742 107 N45 2pz 0.0608 -0.0606 0.2445 0.1492 -0.1793 -0.1370 -0.0410 0.0264 0.0812 0.0674 108 N45 2pz 0.0981 -0.2204 0.6233 0.3945 -1.2720 -0.5599 -0.5606 0.4413 0.7589 0.4747 109 N6 1s -0.0027 0.0049 -0.0036 0.0097 -0.0238 -0.0169 0.0019 -0.0063 -0.0243 0.0239 110 N6 2px 0.0136 -0.0554 -0.0682 0.1536 -0.0137 -0.0659 -0.0501 0.0027 0.0041 0.0582 111 N6 2px 0.0407 -0.1447 -0.1905 0.5097 0.0796 -0.2835 -0.0303 -0.0575 -0.0707 0.3459 112 N6 2pz -0.1014 0.1014 0.1243 -0.0700 -0.0846 0.0256 0.0585 -0.0275 -0.0253 0.0591 113 N6 2pz -0.3148 0.2683 0.3366 -0.2893 -0.4616 0.0190 0.0622 -0.0004 0.0171 0.4094 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0506 0.0778 0.0887 0.1194 0.1245 0.1581 0.1627 0.1971 0.2086 0.2170 1 FE1 1s -0.0349 -0.0030 -0.0633 0.0043 0.0832 -0.0068 0.0351 -0.0061 0.0102 -0.0095 2 FE1 1s -0.0686 -0.0060 -0.1214 0.0175 0.1617 0.0014 0.0448 0.0036 0.0153 -0.0160 3 FE1 1s -0.1127 -0.0122 -0.2270 -0.0284 0.2851 -0.0902 0.2303 -0.0867 0.0544 -0.0437 4 FE1 1s 0.8619 0.5816 1.8134 1.2109 -0.5056 1.5705 -2.9723 0.2748 -0.3145 0.1610 5 FE1 1s -0.7624 4.0389 5.6639 5.3040 6.6211 -2.0009 6.2925 3.6405 3.0553 -2.2233 6 FE1 1s -0.0058 0.4640 0.5724 0.5206 0.4028 -0.1353 0.5181 0.3160 0.0580 -0.0935 7 FE1 2px 0.0023 0.0046 -0.0026 0.0028 0.0011 -0.0148 -0.0072 -0.0023 -0.0060 -0.0006 8 FE1 2px 0.0167 0.0332 -0.0187 0.0206 0.0077 -0.1075 -0.0522 -0.0171 -0.0433 -0.0046 9 FE1 2px 0.0136 0.0335 -0.0279 0.0278 -0.0024 -0.0829 -0.0403 -0.0102 -0.0470 -0.0208 10 FE1 2px -0.2179 -0.8333 0.5991 -0.3921 0.1720 1.1041 0.5664 0.0629 0.7556 0.3518 11 FE1 2px -0.2817 0.2643 0.7042 -0.6310 0.4338 -0.7978 -0.4559 0.1800 -0.0154 -0.4973 12 FE1 2pz -0.0004 -0.0002 -0.0026 -0.0021 0.0004 -0.0055 0.0134 0.0002 -0.0007 0.0002 13 FE1 2pz -0.0029 -0.0015 -0.0188 -0.0152 0.0026 -0.0399 0.0976 0.0015 -0.0052 0.0017 14 FE1 2pz -0.0181 0.0147 0.0036 0.0125 0.0302 -0.0394 0.0978 0.0396 -0.0122 -0.0003 15 FE1 2pz 0.1900 -0.6111 -0.1684 -0.9332 -1.7479 0.2085 -1.1896 -0.7527 0.3406 0.1416 16 FE1 2pz 0.3084 -1.3452 -1.7407 -1.5480 -1.4854 0.4539 -1.5886 -1.1999 -0.5861 0.4648 17 FE1 3d0 -0.0112 0.0173 0.0226 0.0270 0.0443 0.0288 -0.0412 -0.0921 0.0238 -0.0138 18 FE1 3d0 0.0197 0.0463 0.0719 0.0507 0.0482 0.0245 -0.0303 -0.1263 0.0266 -0.0156 19 FE1 3d0 -0.4973 -0.1512 -0.9550 0.0006 0.3356 -0.1185 0.5695 3.2487 -1.2385 0.3158 20 FE1 3d1+ 0.0185 -0.0008 -0.0008 -0.0049 0.0047 -0.0532 -0.0157 -0.0044 0.0008 -0.0341 21 FE1 3d1+ 0.0204 0.0074 0.0018 -0.0284 0.0070 0.0243 0.0237 -0.0029 0.0467 -0.0293 22 FE1 3d1+ -0.3068 -0.0693 -0.0050 0.0899 -0.0980 0.1586 -0.0732 0.0008 -0.2754 -0.2761 23 FE1 3d2+ 0.0098 0.0154 -0.0010 0.0018 -0.0020 0.0237 0.0202 0.0037 0.0496 -0.0062 24 FE1 3d2+ 0.0282 0.0106 -0.0035 0.0219 0.0008 -0.0203 0.0127 0.0008 0.0486 0.0411 25 FE1 3d2+ -0.5521 -0.1507 0.1007 -0.1744 -0.0251 -0.1481 -0.3596 0.1261 -0.7233 -0.0360 26 FE1 4f0 -0.0014 0.0010 -0.0002 0.0011 0.0015 0.0011 -0.0001 0.0018 -0.0005 -0.0001 27 FE1 4f1+ -0.0018 0.0004 0.0002 0.0003 -0.0012 -0.0002 -0.0003 -0.0004 -0.0001 -0.0026 28 FE1 4f2+ 0.0011 -0.0005 0.0001 -0.0003 0.0002 0.0009 0.0006 0.0004 0.0014 0.0016 29 FE1 4f3+ -0.0001 -0.0003 -0.0006 0.0007 0.0012 0.0009 -0.0021 -0.0010 0.0005 -0.0002 30 FE2 1s -0.0437 0.0246 0.0268 0.0280 0.0042 0.0089 -0.0114 -0.0167 -0.0141 0.0034 31 FE2 1s -0.0909 0.0491 0.0558 0.0644 0.0176 0.0262 -0.0421 -0.0421 -0.0224 0.0069 32 FE2 1s -0.1386 0.0879 0.0866 0.0637 -0.0275 -0.0073 0.0492 -0.0225 -0.0799 0.0134 33 FE2 1s 1.0544 -0.4788 -0.4967 0.1377 1.0843 0.9717 -2.2344 -1.1337 1.2014 -0.2656 34 FE2 1s -0.7698 -4.0310 -6.6024 -5.6577 -6.1138 1.1025 -4.4316 -3.0476 -3.2860 2.2354 35 FE2 1s 0.2896 -0.4750 -0.4062 -0.6153 -0.6997 0.0448 -0.3400 -0.5126 -0.1277 0.1176 36 FE2 2px 0.0023 -0.0095 -0.0012 0.0155 -0.0029 -0.0008 0.0011 -0.0023 -0.0041 -0.0016 37 FE2 2px 0.0167 -0.0701 -0.0088 0.1146 -0.0213 -0.0059 0.0081 -0.0173 -0.0304 -0.0114 38 FE2 2px -0.0053 -0.0534 -0.0069 0.0694 -0.0224 -0.0106 -0.0010 -0.0087 -0.0198 -0.0370 39 FE2 2px 0.1422 1.2422 -0.1132 -1.2870 0.3066 0.1372 -0.0818 0.1439 0.3262 0.6973 40 FE2 2px 1.0237 0.1118 -0.4073 0.5399 -0.1424 0.8456 0.4425 -0.0543 -0.1381 -0.1851 41 FE2 2pz 0.0009 -0.0009 -0.0021 0.0040 0.0092 0.0053 -0.0100 0.0032 0.0045 -0.0030 42 FE2 2pz 0.0067 -0.0064 -0.0153 0.0295 0.0679 0.0390 -0.0743 0.0236 0.0331 -0.0219 43 FE2 2pz 0.0021 0.0317 0.0339 0.0571 0.0669 0.0239 -0.0247 0.0208 0.0037 -0.0125 44 FE2 2pz -0.0621 -0.4716 -0.3464 -0.8850 -1.2682 -0.0477 -0.4904 -1.6108 0.2380 0.2347 45 FE2 2pz 0.2010 -1.3387 -1.7600 -1.7960 -1.9920 0.2743 -1.2727 -1.0110 -0.6980 0.5376 46 FE2 3d0 -0.0096 0.0222 0.0052 0.0215 0.0461 0.0161 -0.0091 -0.0442 -0.0192 0.0016 47 FE2 3d0 0.0273 0.0260 0.0206 0.0186 0.0107 0.0285 -0.0352 -0.0529 -0.0111 -0.0015 48 FE2 3d0 -0.1598 -1.0381 -0.4306 -0.9492 -1.2273 -0.4724 -0.1526 0.2512 1.3038 -0.1719 49 FE2 3d1+ -0.0176 0.0123 0.0161 -0.0408 0.0206 0.0008 -0.0116 -0.0039 -0.0430 0.0371 50 FE2 3d1+ 0.0040 -0.0316 -0.0160 0.0370 -0.0094 -0.0013 -0.0081 -0.0068 -0.0575 0.0178 51 FE2 3d1+ 0.3789 0.1856 0.0956 0.2063 0.0666 -0.2463 0.1392 0.1410 1.4440 0.2384 52 FE2 3d2+ 0.0031 0.0192 0.0138 -0.0139 0.0064 -0.0292 -0.0020 0.0051 0.0864 -0.0248 53 FE2 3d2+ 0.0227 0.0100 -0.0037 0.0317 -0.0080 -0.0395 -0.0043 0.0062 0.0730 0.0305 54 FE2 3d2+ -0.1944 -0.3287 -0.2386 -0.0726 -0.0444 0.9337 0.1563 -0.1487 -2.0683 0.4834 55 FE2 4f0 0.0010 0.0005 0.0009 0.0010 -0.0003 -0.0001 0.0011 0.0009 -0.0010 0.0004 56 FE2 4f1+ -0.0003 0.0002 -0.0008 0.0013 -0.0011 0.0000 0.0001 -0.0003 -0.0001 -0.0038 57 FE2 4f2+ -0.0002 -0.0006 -0.0010 0.0012 -0.0010 -0.0001 -0.0004 -0.0002 -0.0013 -0.0025 58 FE2 4f3+ 0.0000 0.0010 0.0007 0.0018 0.0016 0.0010 -0.0022 -0.0004 0.0010 -0.0005 59 H1 1s 0.0002 -0.0006 0.0007 -0.0355 -0.0848 -0.0158 0.0538 0.0359 -0.0048 -0.1597 60 H1 1s 0.1365 -0.0056 0.0730 -0.3909 -0.8032 -0.0708 0.7036 0.1928 -0.3186 -2.2005 61 H23 1s 0.0864 -0.0269 0.0275 -0.0460 -0.0963 -0.0653 0.0808 0.0649 -0.0255 0.1799 62 H23 1s 0.5780 -0.1298 0.3204 -0.3479 -0.7882 -0.8384 1.0241 0.2574 -0.0855 2.2662 63 O1 1s 0.0142 0.0011 0.0237 -0.0564 -0.0690 0.0086 0.0642 -0.0113 0.0132 -0.0230 64 O1 1s -0.0154 -0.0624 -0.1466 0.5457 0.3496 -0.1462 -0.6180 -0.0375 0.0080 0.2016 65 O1 2px 0.0697 0.0083 0.0400 -0.0360 0.0104 -0.0080 0.0022 -0.0132 0.0599 0.2256 66 O1 2px 0.0995 -0.0141 0.0359 -0.1040 0.0989 -0.0041 0.0064 0.0533 0.2319 0.7221 67 O1 2px -0.4999 -0.2041 -0.3880 0.6205 0.6003 0.0579 -1.1179 0.1085 0.7828 1.8299 68 O1 2pz -0.0383 -0.0176 0.0302 -0.0662 0.0981 -0.0794 0.0152 0.0363 -0.0159 -0.0020 69 O1 2pz -0.0735 -0.0187 0.1660 -0.1142 0.2171 -0.1829 0.0334 0.0925 -0.0438 0.0150 70 O1 2pz 0.7386 1.0141 -2.9727 -0.4340 -1.0383 1.1747 -0.4673 -0.1215 -1.7493 0.8221 71 O1 3d0 -0.0007 -0.0005 0.0008 -0.0015 0.0068 0.0120 -0.0107 -0.0017 -0.0073 0.0069 72 O1 3d1+ 0.0021 0.0070 -0.0146 -0.0045 0.0036 -0.0031 0.0001 -0.0015 0.0001 -0.0012 73 O1 3d2+ 0.0039 -0.0013 0.0006 -0.0029 -0.0080 -0.0005 -0.0017 0.0075 -0.0042 -0.0153 74 O23 1s 0.0966 -0.0058 0.0575 -0.0201 -0.1036 -0.0836 0.0745 -0.0538 -0.0506 0.0433 75 O23 1s -0.3723 0.0597 -0.1444 -0.0207 0.6724 0.8357 -0.7378 0.2210 0.2933 -0.3418 76 O23 2px 0.0821 0.0010 0.0198 -0.0030 0.1063 0.0128 -0.0451 0.0040 -0.1882 0.0727 77 O23 2px 0.2353 0.0258 0.1243 -0.0753 0.2031 0.0975 -0.0688 -0.0451 -0.4708 0.2183 78 O23 2px -1.7249 -0.6549 -0.4483 0.5988 -1.3585 -0.7249 0.7176 -0.5044 -1.4589 1.5836 79 O23 2py -0.0499 0.0228 -0.0235 0.0201 0.0647 0.0043 0.0188 0.0535 0.1779 0.1882 80 O23 2py 0.0412 0.1231 0.0971 0.0562 0.1031 -0.0276 0.0904 -0.0130 0.5228 0.6334 81 O23 2py 0.9628 0.4554 0.6417 -0.6937 -0.6132 -1.1523 1.7354 -0.4470 0.9236 1.3085 82 O23 2pz 0.0685 0.0153 -0.1241 0.0813 0.0621 0.0474 0.1310 0.0800 0.0116 -0.0227 83 O23 2pz 0.1664 0.1288 -0.1350 0.2299 0.0824 0.1187 0.2769 0.2055 0.0030 -0.0583 84 O23 2pz -1.5080 -2.5495 -1.5211 -1.8696 -0.3546 -0.2481 -1.7088 0.0032 -1.3233 0.6637 85 O23 3d2- 0.0091 -0.0031 0.0026 -0.0113 -0.0092 0.0034 0.0017 0.0166 0.0149 0.0143 86 O23 3d1- 0.0024 0.0141 0.0101 0.0000 -0.0112 -0.0056 -0.0094 0.0032 -0.0002 -0.0023 87 O23 3d0 0.0000 0.0012 -0.0001 0.0109 0.0091 0.0041 -0.0215 -0.0054 0.0136 -0.0105 88 O23 3d1+ 0.0032 0.0014 0.0040 0.0077 -0.0087 0.0106 0.0024 0.0021 -0.0056 0.0019 89 O23 3d2+ -0.0006 0.0068 0.0032 -0.0094 0.0102 0.0090 0.0058 -0.0042 0.0160 -0.0104 90 N12 1s -0.0035 -0.0095 -0.0574 -0.0180 0.0324 -0.0552 -0.0029 -0.0243 -0.0195 0.0049 91 N12 2px 0.1116 -0.1907 0.1071 0.0491 0.0021 -0.0848 -0.0346 0.0279 0.0207 -0.0437 92 N12 2px 0.4471 -0.8764 0.3991 0.1585 -0.0838 -0.2210 -0.1751 0.4700 0.3423 -0.1785 93 N12 2py 0.0901 0.0612 0.0661 -0.0176 -0.0621 0.0538 -0.0566 0.0889 -0.0518 0.0445 94 N12 2py 0.1065 0.0587 0.1482 -0.2511 -0.5013 0.7931 -0.4332 1.0955 -0.4009 0.1542 95 N12 2pz -0.0870 0.0558 0.0137 0.0295 -0.1335 0.0413 -0.0257 -0.1644 0.0037 0.0769 96 N12 2pz -0.1663 0.1728 0.2590 -0.0045 -0.8406 0.7074 -0.3560 -1.6765 0.5378 0.2378 97 N3 1s -0.0088 -0.0172 -0.0288 -0.0048 0.0051 0.0471 0.0354 -0.0083 0.0106 0.0014 98 N3 2px 0.1199 -0.0824 -0.0441 -0.0326 0.0756 -0.0351 0.0291 -0.0566 0.0106 -0.0110 99 N3 2px 0.3689 -0.3759 -0.0199 -0.1702 0.4893 0.1363 0.4828 -0.6595 0.2972 -0.1702 100 N3 2pz 0.0837 -0.0055 0.0708 -0.0451 -0.0003 -0.0257 -0.0495 -0.0914 -0.0037 -0.0599 101 N3 2pz 0.2996 0.0017 0.2896 -0.1365 -0.1168 -0.3918 -0.5688 -0.7031 -0.0567 -0.1613 102 N45 1s 0.0036 0.0070 0.0315 0.0654 -0.0015 0.0081 0.0397 -0.0161 -0.0098 0.0125 103 N45 2px 0.1219 0.0533 -0.1344 0.0211 -0.0550 -0.0339 -0.0351 0.0308 0.1072 -0.0562 104 N45 2px 0.5316 0.4085 -0.5663 0.1851 -0.2195 -0.4132 -0.2330 0.3484 1.3303 -0.4422 105 N45 2py 0.0459 -0.1053 -0.0358 -0.1288 0.0157 0.0329 -0.0447 0.0365 0.0157 0.0224 106 N45 2py -0.0703 -0.4577 -0.1099 -0.8809 0.2631 0.3488 -0.3641 0.4299 -0.4165 0.0788 107 N45 2pz 0.0196 -0.0053 -0.0483 -0.0081 -0.0338 0.0361 -0.0327 0.0363 -0.0330 -0.0364 108 N45 2pz 0.0612 -0.6917 -0.6589 -0.2562 -0.7955 0.1418 -0.1612 0.0915 -0.1163 -0.0726 109 N6 1s -0.0270 0.0356 0.0294 -0.0305 0.0106 -0.0200 -0.0007 -0.0036 0.0028 -0.0096 110 N6 2px 0.0060 0.0697 0.0385 0.0088 0.0199 0.0054 0.0233 -0.0106 -0.0438 0.0250 111 N6 2px -0.0424 0.5295 0.2041 -0.3416 0.1092 0.0573 0.1160 -0.2467 -0.4494 0.0558 112 N6 2pz -0.1159 -0.0395 -0.0089 -0.0149 -0.0310 -0.0363 -0.0307 0.0273 0.0409 0.0609 113 N6 2pz -0.5475 -0.1743 -0.0911 -0.5759 -0.3002 -0.3734 -0.2275 0.1376 0.6772 0.1346 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2648 0.2838 0.3222 0.3471 0.3708 0.3922 0.6508 0.7219 0.7909 0.8077 1 FE1 1s -0.0041 0.0029 0.0165 -0.0178 0.0937 0.0237 0.0301 -0.0046 0.0048 -0.0049 2 FE1 1s -0.0017 0.0011 0.0336 -0.0315 0.1707 0.0423 0.0897 -0.0132 -0.0078 -0.0010 3 FE1 1s -0.0426 0.0295 0.0574 -0.0822 0.4097 0.1080 -0.0064 -0.0016 0.1005 -0.0547 4 FE1 1s 0.5839 -0.3452 -0.1359 0.5160 -2.6789 -1.4837 0.3610 -0.0031 -0.9556 -0.6086 5 FE1 1s -2.9676 2.9586 1.3515 1.9823 -2.1461 12.9661 1.7461 -0.3662 3.0505 3.3983 6 FE1 1s -0.1109 0.1837 -0.2663 0.1951 -0.2295 0.8020 -0.0816 -0.0394 0.0451 0.0185 7 FE1 2px 0.0010 -0.0022 0.0001 -0.0175 -0.0034 0.0044 0.0023 0.0040 -0.0151 0.0033 8 FE1 2px 0.0071 -0.0161 0.0007 -0.1282 -0.0250 0.0326 0.0170 0.0298 -0.1128 0.0245 9 FE1 2px 0.0314 -0.0088 0.0023 -0.1343 -0.0306 0.0249 -0.0086 -0.0175 0.0679 -0.0186 10 FE1 2px -0.8842 -0.6212 -0.0823 2.2015 0.5220 -0.4209 0.0927 0.3601 -0.2526 0.0790 11 FE1 2px 0.0175 0.5259 -0.0650 1.0359 0.1923 -0.5649 -0.1274 -0.3390 0.4437 -0.0885 12 FE1 2pz -0.0022 0.0010 -0.0020 0.0037 -0.0160 0.0077 0.0129 -0.0018 -0.0087 -0.0061 13 FE1 2pz -0.0163 0.0075 -0.0142 0.0267 -0.1170 0.0564 0.0957 -0.0136 -0.0653 -0.0458 14 FE1 2pz -0.0145 0.0078 -0.0338 0.0428 -0.1725 0.0153 -0.0639 0.0108 0.0191 0.0845 15 FE1 2pz 0.0713 -0.0632 1.3827 -0.8395 3.3078 -0.1336 0.4638 -0.0912 0.5109 -0.0604 16 FE1 2pz 0.5750 -0.6872 0.0044 -0.5663 0.5680 -3.1038 -0.4753 0.1529 -0.4524 -0.7493 17 FE1 3d0 -0.0093 0.0208 -0.0616 0.0284 -0.0500 0.0695 -0.1429 0.0228 0.0255 0.3281 18 FE1 3d0 -0.0024 0.0199 -0.0850 -0.0004 0.0292 0.0256 0.1921 -0.0313 -0.0305 -0.4889 19 FE1 3d0 0.5349 -0.8206 -0.7054 -0.0512 -1.4523 -2.7510 -1.2021 0.2815 -1.1264 0.0221 20 FE1 3d1+ 0.0796 0.0183 0.0054 0.0128 -0.0031 0.0049 -0.0113 -0.0298 0.1557 -0.0722 21 FE1 3d1+ 0.0854 0.0054 0.0010 0.0551 0.0185 -0.0213 0.0578 0.0996 -0.4902 0.1661 22 FE1 3d1+ -1.7378 0.6285 -0.1020 -2.3214 -0.4369 -0.0842 -0.1562 -0.5091 0.7884 -0.1970 23 FE1 3d2+ 0.0751 -0.0656 -0.0034 -0.0040 -0.0096 0.0013 0.0040 0.0526 -0.0305 -0.0117 24 FE1 3d2+ 0.1095 -0.0732 0.0055 -0.0017 -0.0036 0.0380 -0.0307 -0.1098 0.1954 0.0015 25 FE1 3d2+ -2.3673 1.7937 -0.0382 0.4841 0.2534 -0.5846 0.0244 -0.2947 -0.1837 -0.0649 26 FE1 4f0 0.0004 -0.0005 -0.0030 -0.0007 0.0017 -0.0014 -0.0036 0.0006 0.0000 0.0045 27 FE1 4f1+ -0.0004 0.0001 -0.0003 -0.0032 -0.0008 -0.0006 -0.0004 0.0005 0.0017 -0.0012 28 FE1 4f2+ -0.0002 0.0015 0.0001 0.0035 0.0011 -0.0006 0.0003 0.0006 -0.0009 -0.0001 29 FE1 4f3+ 0.0011 -0.0005 0.0004 -0.0006 0.0031 -0.0005 0.0004 -0.0001 -0.0001 -0.0011 30 FE2 1s 0.0065 0.0030 -0.1001 0.0006 -0.0058 -0.0185 0.0113 0.0003 -0.0062 0.0005 31 FE2 1s 0.0122 0.0087 -0.2071 -0.0008 -0.0112 -0.0505 0.0750 -0.0031 0.0075 0.0403 32 FE2 1s 0.0281 -0.0012 -0.3605 0.0112 -0.0256 -0.0180 -0.1846 0.0179 -0.1197 -0.1689 33 FE2 1s -0.1557 0.2332 2.7025 0.0919 -0.0035 0.7420 1.8121 -0.2595 0.9584 0.4737 34 FE2 1s 2.6929 -2.9470 -1.2283 -2.0598 2.0419 -12.8577 -2.1262 0.4421 -3.1091 -3.3726 35 FE2 1s 0.1306 -0.1760 0.0505 -0.2121 0.4557 -0.7920 -0.1279 0.0509 -0.0239 -0.0243 36 FE2 2px -0.0087 -0.0115 -0.0005 0.0130 0.0036 -0.0017 -0.0012 -0.0185 -0.0051 0.0009 37 FE2 2px -0.0642 -0.0853 -0.0034 0.0965 0.0267 -0.0125 -0.0087 -0.1399 -0.0390 0.0071 38 FE2 2px -0.0508 -0.0482 0.0010 0.0746 0.0165 -0.0091 0.0078 0.0897 0.0245 -0.0055 39 FE2 2px 0.7815 0.3403 0.0040 -2.0079 -0.4908 0.4318 -0.0879 -0.4123 0.2021 -0.0341 40 FE2 2px 0.6771 0.8257 0.0408 -0.7073 -0.1646 -0.0311 0.0736 0.6843 -0.0612 0.0643 41 FE2 2pz -0.0005 0.0023 -0.0111 0.0027 -0.0006 0.0150 -0.0234 0.0021 -0.0076 -0.0027 42 FE2 2pz -0.0035 0.0169 -0.0821 0.0200 -0.0043 0.1117 -0.1764 0.0155 -0.0574 -0.0204 43 FE2 2pz 0.0059 0.0115 -0.1503 0.0148 -0.0338 0.0230 0.0805 -0.0087 0.0146 -0.0292 44 FE2 2pz -0.0803 -0.0982 3.1115 -0.5099 1.4431 -0.7198 0.5080 -0.0814 0.4587 -0.0269 45 FE2 2pz 0.6444 -0.7068 -0.1955 -0.5617 0.8484 -3.0749 -0.0122 0.0669 -0.2705 -0.1576 46 FE2 3d0 0.0191 -0.0171 0.0651 -0.0254 0.0974 -0.1149 -0.1226 0.0287 0.0640 0.3779 47 FE2 3d0 0.0145 -0.0035 -0.0733 0.0014 0.0127 0.0596 0.2300 -0.0557 -0.1394 -0.8170 48 FE2 3d0 -0.8672 0.6925 2.0053 0.0472 0.2638 2.9843 0.4641 -0.1044 1.2690 1.9309 49 FE2 3d1+ 0.0212 -0.0432 0.0039 -0.0139 -0.0007 0.0353 -0.0161 -0.1663 -0.0831 0.1119 50 FE2 3d1+ -0.0164 -0.0420 0.0058 0.0439 0.0062 0.0243 0.0536 0.5819 0.2432 -0.2459 51 FE2 3d1+ -0.5599 1.5575 -0.1926 -1.8546 -0.3426 -0.7219 -0.1576 -1.0027 -0.0997 0.2029 52 FE2 3d2+ -0.0405 -0.0171 -0.0174 -0.0100 -0.0043 -0.0678 -0.0066 -0.0504 0.0804 -0.1508 53 FE2 3d2+ -0.0492 -0.0029 0.0013 0.0056 0.0063 0.0559 0.0246 0.2550 -0.1272 0.3194 54 FE2 3d2+ 1.7747 0.4403 0.3016 -0.0634 -0.0700 0.9134 0.0397 -0.1049 -0.1299 -0.3006 55 FE2 4f0 0.0004 -0.0001 0.0001 0.0005 -0.0044 -0.0023 0.0010 -0.0003 -0.0023 -0.0047 56 FE2 4f1+ 0.0001 -0.0017 0.0001 0.0026 0.0004 -0.0010 0.0001 0.0019 0.0011 -0.0007 57 FE2 4f2+ -0.0022 -0.0029 -0.0001 0.0020 0.0004 0.0000 0.0001 0.0014 -0.0002 0.0004 58 FE2 4f3+ -0.0002 0.0004 -0.0029 0.0001 -0.0002 0.0009 0.0001 -0.0003 0.0001 -0.0001 59 H1 1s 0.0383 0.0229 -0.0303 -0.0113 0.0031 -0.0141 0.0882 0.0643 0.1222 -0.1360 60 H1 1s 0.5493 0.7778 -0.9644 -0.0439 0.9599 0.0200 -0.3528 -0.0341 -0.1073 0.2695 61 H23 1s -0.0456 -0.0306 -0.0587 -0.0103 0.0310 0.0733 0.1779 -0.1058 -0.1549 -0.1092 62 H23 1s -0.4905 -0.7194 -2.1102 -0.5048 1.9722 0.6597 -0.7134 0.1622 0.1763 0.1762 63 O1 1s 0.0314 0.0636 0.0181 0.0348 -0.0253 -0.0271 -0.0171 0.0143 0.0095 0.0058 64 O1 1s -0.3800 -0.9797 0.0354 -0.3302 -0.0675 0.1729 -0.0249 0.1368 0.1870 -0.1530 65 O1 2px -0.0339 -0.0632 0.1550 0.0203 -0.1789 -0.0425 0.0807 0.0359 0.0460 -0.0589 66 O1 2px -0.0801 -0.0869 0.4714 0.1313 -0.4738 -0.0706 0.0208 0.0713 0.0795 0.0723 67 O1 2px -0.8288 -2.0445 0.9517 -0.3270 -1.0556 0.2825 0.2667 -0.0043 0.0185 0.0935 68 O1 2pz 0.0828 0.0281 0.1129 -0.1696 0.0597 0.0246 0.0087 0.0524 -0.0269 0.0257 69 O1 2pz 0.2236 0.0797 0.2435 -0.5329 0.1130 -0.0073 0.0605 0.0342 0.0704 0.0217 70 O1 2pz 2.5433 -1.2936 -0.8629 -0.6925 -0.4028 -2.4196 -0.7279 0.6513 -1.4703 -1.1639 71 O1 3d0 -0.0034 0.0076 0.0013 0.0026 0.0060 0.0044 -0.0245 0.0011 -0.0004 0.0501 72 O1 3d1+ -0.0004 0.0020 0.0109 -0.0107 0.0133 -0.0037 0.0096 0.0220 -0.0025 0.0070 73 O1 3d2+ -0.0019 -0.0062 0.0042 -0.0041 -0.0100 0.0004 0.0243 0.0139 0.0270 -0.0445 74 O23 1s -0.0373 -0.0696 0.0214 -0.0166 -0.0637 -0.0243 -0.0356 -0.0051 -0.0138 0.0229 75 O23 1s 0.4356 1.0084 0.1862 0.3284 0.0644 -0.1708 -0.0221 -0.1304 -0.2366 -0.1862 76 O23 2px -0.0999 -0.0363 -0.1626 -0.0591 0.1790 0.0865 -0.0717 -0.0854 -0.1638 0.1257 77 O23 2px -0.2122 0.0318 -0.4846 -0.1142 0.5090 0.1772 -0.0250 0.1440 0.2670 -0.2055 78 O23 2px -1.1663 -0.8367 -0.8835 -0.5224 0.9818 1.1242 -0.2257 -0.3161 -0.3679 -0.2809 79 O23 2py 0.0477 -0.0241 -0.2910 -0.0441 0.3030 0.0625 -0.1544 0.1229 0.1730 -0.0442 80 O23 2py 0.1448 -0.0510 -0.8850 -0.0896 0.8849 0.1630 -0.0450 -0.0068 -0.0738 -0.1002 81 O23 2py -0.2592 -1.7872 -1.9861 -0.6280 1.6192 0.3343 -0.4728 0.2354 0.2635 -0.1009 82 O23 2pz -0.0856 -0.0534 0.2218 0.1070 0.2262 -0.0259 0.0091 -0.0508 0.0378 -0.0019 83 O23 2pz -0.2316 -0.1563 0.4927 0.3567 0.5534 -0.1867 0.1152 -0.0348 0.1553 0.0563 84 O23 2pz -0.1538 -1.0949 -2.3894 -0.2055 -0.2125 -7.7256 -1.7091 -0.2493 -2.2804 -2.3555 85 O23 3d2- 0.0077 0.0125 0.0065 0.0096 -0.0118 -0.0046 0.0409 -0.0121 -0.0161 -0.0605 86 O23 3d1- -0.0097 0.0105 -0.0176 -0.0070 -0.0280 0.0102 -0.0067 0.0361 -0.0321 -0.0058 87 O23 3d0 0.0067 -0.0064 -0.0016 -0.0026 0.0076 -0.0089 -0.0486 0.0111 0.0167 0.0631 88 O23 3d1+ 0.0133 -0.0075 -0.0070 0.0151 -0.0128 0.0184 -0.0089 -0.0151 -0.0054 0.0104 89 O23 3d2+ 0.0121 0.0133 -0.0064 0.0061 0.0077 -0.0164 -0.0245 0.0284 0.0502 -0.0089 90 N12 1s 0.0096 0.0228 -0.0045 0.0490 -0.0089 -0.0149 0.0550 0.0152 -0.1065 0.0043 91 N12 2px 0.0872 -0.0524 -0.0204 0.0612 -0.0571 -0.0699 -0.2148 0.0210 0.1558 0.0448 92 N12 2px 1.2729 -1.0568 0.0922 -0.0686 0.1477 -0.2587 0.1886 0.2847 -0.7851 0.0561 93 N12 2py -0.0482 0.0484 -0.0407 0.0456 -0.1224 -0.1367 -0.4403 -0.0716 0.6040 -0.0125 94 N12 2py -1.0754 0.2251 0.0841 -0.3189 0.3228 -0.9857 0.1938 0.0777 -0.8660 -0.0824 95 N12 2pz 0.0719 0.0319 -0.0266 0.0875 -0.0643 -0.0332 -0.2263 -0.0827 0.3798 -0.0515 96 N12 2pz 0.4200 -0.1751 0.0155 0.3873 0.5138 0.6833 0.7808 0.1013 -0.6266 -0.0923 97 N3 1s -0.0051 -0.0275 -0.0045 -0.0427 -0.0235 0.0061 0.0065 -0.0257 0.0613 -0.0184 98 N3 2px -0.0294 0.0341 0.0216 0.0133 0.0619 0.0643 0.1271 -0.0914 0.1576 -0.0787 99 N3 2px -0.6887 0.1744 -0.0979 0.0567 -0.0781 0.3881 0.1165 0.1367 -0.2547 0.1771 100 N3 2pz -0.0584 -0.0269 -0.0392 -0.0701 -0.0653 -0.0807 -0.0950 0.1755 -0.3267 0.0958 101 N3 2pz -0.3755 0.5020 -0.0011 -0.3054 0.2147 0.2155 0.3074 -0.4037 0.6400 -0.2736 102 N45 1s 0.0122 0.0431 0.0193 -0.0305 -0.0056 -0.0205 0.0722 -0.0926 0.0176 0.0426 103 N45 2px -0.0392 0.0235 0.0981 -0.0447 0.0028 0.1266 -0.3143 0.0401 -0.1138 -0.0943 104 N45 2px -0.8314 -0.0493 -0.2272 -0.1585 -0.1916 0.1956 0.3130 -0.7309 0.2156 0.5390 105 N45 2py 0.0173 0.0494 0.1886 0.0193 0.0327 0.2571 -0.5105 0.5247 -0.0972 -0.2696 106 N45 2py 0.4977 -0.0710 -0.0564 0.2656 -0.2688 1.4215 0.6576 -0.5875 0.4472 0.6895 107 N45 2pz 0.0020 -0.0802 -0.1088 0.0095 -0.0205 -0.0194 0.2797 -0.3423 0.1070 0.1986 108 N45 2pz 0.0266 0.0054 0.6213 0.3278 0.0441 0.9794 -0.6234 0.7004 -0.0508 -0.0500 109 N6 1s -0.0164 -0.0393 0.0090 0.0272 0.0047 0.0018 0.0471 0.0808 0.0361 0.0180 110 N6 2px 0.0494 0.0217 -0.0984 -0.0249 -0.0250 -0.0758 0.3627 0.3981 0.2290 0.1190 111 N6 2px 0.3676 -0.4569 0.1234 -0.0630 0.1269 -0.3703 -0.4587 -0.7301 -0.4201 -0.4419 112 N6 2pz -0.0087 0.0891 -0.0549 -0.0337 -0.0145 -0.0301 0.1733 0.3015 0.0961 0.1053 113 N6 2pz -0.4021 0.2552 0.2183 -0.3585 -0.0739 0.2089 -0.4281 -0.6407 -0.1434 0.0220 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8435 0.9034 1.0015 1.1254 1.1536 1.1808 1.2105 1.2216 1.2450 1.2710 1 FE1 1s 0.0000 0.0020 -0.0018 -0.0025 0.0132 -0.0040 0.0037 -0.0385 0.0067 0.0048 2 FE1 1s -0.0591 -0.0201 -0.0110 -0.0069 0.0323 -0.0077 0.0113 -0.0952 0.0146 0.0159 3 FE1 1s 0.2630 0.1178 0.0251 -0.0037 0.0441 -0.0164 -0.0012 -0.1018 0.0263 -0.0057 4 FE1 1s -1.4573 -1.0268 -0.1629 0.1312 -0.9639 -0.0599 -0.0276 0.9840 -0.1296 0.0660 5 FE1 1s 3.4176 3.4701 0.4418 0.0962 -0.6460 0.1171 -0.4939 1.4975 -0.1012 -0.3143 6 FE1 1s -0.1172 -0.0339 0.0080 -0.0548 0.1423 -0.1380 0.0637 -0.2005 -0.0178 -0.0275 7 FE1 2px 0.0011 0.0114 0.0017 0.0022 0.0018 -0.0013 0.0052 0.0006 0.0011 0.0039 8 FE1 2px 0.0081 0.0853 0.0125 0.0165 0.0139 -0.0096 0.0397 0.0045 0.0083 0.0294 9 FE1 2px -0.0165 -0.0384 -0.0020 -0.0097 -0.0043 -0.0066 -0.0263 0.0015 -0.0027 -0.0243 10 FE1 2px 0.1412 -0.1364 -0.2242 0.2273 -0.0636 0.2183 -0.1232 -0.1262 0.1344 -0.1090 11 FE1 2px 0.0063 -0.4207 0.1290 -0.1162 0.0554 -0.1911 0.1483 0.1757 -0.2455 0.1839 12 FE1 2pz -0.0157 -0.0095 -0.0021 0.0001 -0.0006 0.0041 0.0006 0.0036 -0.0021 0.0014 13 FE1 2pz -0.1173 -0.0712 -0.0160 0.0007 -0.0042 0.0316 0.0043 0.0272 -0.0160 0.0110 14 FE1 2pz -0.0051 0.0246 0.0062 0.0021 -0.0128 -0.0080 -0.0084 0.0477 -0.0010 -0.0131 15 FE1 2pz 0.7781 0.3970 0.0771 -0.1188 0.7150 -0.1965 0.1318 -1.3733 0.2323 0.0403 16 FE1 2pz 0.1357 -0.2838 -0.0372 0.0518 0.0326 0.1781 0.0212 -0.2035 -0.0280 0.0601 17 FE1 3d0 -0.2214 0.0214 0.0021 0.0097 -0.0116 -0.0878 0.0381 -0.3211 0.0385 0.0314 18 FE1 3d0 0.3597 -0.0290 -0.0041 -0.0034 -0.0715 0.1828 -0.0930 0.8026 -0.1015 -0.0728 19 FE1 3d0 -1.6020 -0.8179 -0.1492 0.0725 0.1027 0.3207 0.0878 -0.3497 -0.1180 0.1254 20 FE1 3d1+ -0.0699 0.0607 -0.3070 0.0181 -0.0880 0.2886 -0.0244 -0.0909 -0.1227 -0.0051 21 FE1 3d1+ 0.1492 -0.0191 0.6316 -0.0649 0.1913 -0.6383 0.0177 0.1867 0.2718 -0.0366 22 FE1 3d1+ -0.2515 -0.2969 -0.7742 -0.2329 -0.0074 -0.0267 0.2256 0.1197 -0.0117 -0.3899 23 FE1 3d2+ -0.0232 0.1382 -0.4233 -0.2293 0.0398 -0.2188 0.0109 0.0720 0.1158 -0.1236 24 FE1 3d2+ 0.0399 -0.3437 0.8908 0.5130 -0.0843 0.4845 -0.0104 -0.1466 -0.2872 0.3545 25 FE1 3d2+ -0.1794 0.3111 -1.1818 -0.5355 -0.0013 -0.2788 0.1111 0.1136 0.3981 -0.9053 26 FE1 4f0 -0.0039 -0.0011 -0.0003 0.0003 -0.0021 0.0010 -0.0005 0.0063 -0.0010 -0.0004 27 FE1 4f1+ -0.0012 0.0012 -0.0005 0.0011 0.0008 -0.0014 0.0003 0.0003 -0.0008 0.0004 28 FE1 4f2+ 0.0000 0.0015 -0.0017 0.0014 -0.0004 0.0021 0.0018 -0.0004 -0.0006 0.0016 29 FE1 4f3+ 0.0001 -0.0005 0.0002 -0.0001 0.0001 -0.0013 0.0005 -0.0027 0.0008 0.0003 30 FE2 1s -0.0159 -0.0124 -0.0038 0.0014 -0.0068 0.0122 -0.0044 0.0513 -0.0069 -0.0032 31 FE2 1s -0.0334 -0.0200 -0.0097 0.0035 -0.0170 0.0352 -0.0153 0.1499 -0.0124 -0.0101 32 FE2 1s -0.0722 -0.0832 -0.0104 0.0016 -0.0104 0.0177 0.0072 0.0478 -0.0434 -0.0002 33 FE2 1s 1.0530 0.6479 0.1273 0.0267 -0.4988 -0.5993 0.0286 -0.6407 0.3030 0.0280 34 FE2 1s -3.2393 -3.2911 -0.4447 0.0080 0.2007 -0.2092 0.5547 -1.7358 -0.0412 0.3179 35 FE2 1s 0.1157 0.0194 -0.0020 0.0149 0.0680 0.1866 -0.0867 0.2567 0.0639 0.0131 36 FE2 2px 0.0004 0.0065 -0.0049 0.0033 0.0009 0.0011 0.0065 0.0015 -0.0027 0.0056 37 FE2 2px 0.0034 0.0492 -0.0376 0.0254 0.0070 0.0083 0.0498 0.0114 -0.0206 0.0433 38 FE2 2px -0.0019 -0.0343 0.0146 -0.0401 -0.0135 0.0049 -0.0425 -0.0142 0.0293 -0.0315 39 FE2 2px -0.0805 0.0502 0.1602 0.5195 0.0766 -0.0116 -0.0231 -0.0247 0.1061 -0.0937 40 FE2 2px 0.1205 -0.2414 0.1239 -0.3201 -0.0373 -0.0013 -0.1819 -0.0101 -0.4758 0.0233 41 FE2 2pz -0.0099 -0.0042 -0.0005 0.0005 -0.0030 0.0000 -0.0001 0.0015 -0.0001 0.0000 42 FE2 2pz -0.0755 -0.0319 -0.0038 0.0037 -0.0232 -0.0003 -0.0010 0.0115 -0.0003 0.0002 43 FE2 2pz 0.0455 0.0034 0.0000 -0.0004 -0.0043 0.0142 -0.0046 0.0663 -0.0166 -0.0046 44 FE2 2pz 0.6769 0.3499 0.0715 -0.0184 -0.0024 -0.5428 0.1495 -1.3788 0.2830 0.0405 45 FE2 2pz -0.4376 -0.4312 -0.0575 0.0090 0.0744 0.0962 -0.0487 0.0865 0.2021 0.0767 46 FE2 3d0 -0.1485 0.0258 -0.0065 0.0265 -0.1348 0.0245 -0.0165 0.2099 -0.0468 -0.0130 47 FE2 3d0 0.3134 -0.0761 0.0119 -0.0591 0.2984 -0.1134 0.0608 -0.6454 0.1306 0.0449 48 FE2 3d0 0.9412 1.2652 0.1629 -0.0067 0.0763 -0.0696 -0.0039 -0.1959 -0.1143 -0.1275 49 FE2 3d1+ 0.1385 -0.2105 0.0140 -0.3508 -0.1305 0.1745 -0.0123 -0.0724 0.1111 -0.1071 50 FE2 3d1+ -0.2989 0.4338 -0.0033 0.8613 0.3148 -0.4166 0.0182 0.1779 -0.3071 0.2698 51 FE2 3d1+ 0.2430 -0.7334 -0.3302 -0.2524 -0.0784 0.0878 0.5695 0.0813 0.2968 -0.4590 52 FE2 3d2+ -0.2198 0.3211 0.2237 -0.2191 -0.0677 0.0603 -0.1034 -0.0461 0.0612 -0.0358 53 FE2 3d2+ 0.4963 -0.8099 -0.5173 0.5252 0.1691 -0.1521 0.2587 0.1218 -0.2017 0.0987 54 FE2 3d2+ -0.4870 1.4791 0.5261 -0.0810 -0.0696 0.0658 -0.8299 -0.2635 -0.0238 0.0060 55 FE2 4f0 0.0001 -0.0019 -0.0005 0.0004 -0.0016 0.0017 -0.0002 0.0078 -0.0011 -0.0006 56 FE2 4f1+ -0.0006 -0.0005 -0.0019 -0.0026 -0.0013 0.0024 0.0007 -0.0009 -0.0016 -0.0026 57 FE2 4f2+ 0.0005 -0.0019 0.0011 -0.0034 -0.0005 -0.0009 -0.0030 -0.0005 0.0000 -0.0017 58 FE2 4f3+ 0.0004 -0.0001 -0.0002 0.0002 -0.0012 0.0007 -0.0002 0.0044 -0.0001 0.0002 59 H1 1s -0.0014 -0.1096 -0.0903 0.5437 -0.7357 -0.0185 -0.2134 -0.2143 0.6063 -0.4376 60 H1 1s 0.0986 -0.0896 0.3090 -1.3625 1.3390 -0.0784 0.4320 0.4626 -1.3260 1.0109 61 H23 1s 0.1294 0.1156 0.0654 -0.2530 -1.2135 -0.7252 0.2876 0.2294 -0.6418 0.5112 62 H23 1s -0.1973 0.1967 -0.2719 0.8610 2.1833 1.5412 -0.5290 -0.5954 1.2370 -1.1211 63 O1 1s -0.0095 -0.0142 -0.0233 0.1470 0.0023 0.0372 0.0021 -0.0225 0.0103 -0.0007 64 O1 1s 0.0511 -0.1111 0.0022 0.1038 -0.2192 -0.0293 -0.0355 -0.0647 0.2454 -0.0719 65 O1 2px -0.0371 0.0154 -0.0496 -0.0422 0.2576 0.0603 0.0117 0.0536 -0.2917 0.1211 66 O1 2px -0.0437 -0.0060 -0.0607 0.4533 -0.1636 0.0568 0.0553 -0.0601 0.1349 -0.0049 67 O1 2px -0.0921 0.0768 -0.2052 1.1581 -0.7510 0.2162 -0.1783 -0.4062 0.9162 -0.5952 68 O1 2pz 0.0208 -0.0071 -0.0854 0.0522 0.0322 -0.0854 0.0415 0.1467 0.0103 0.0669 69 O1 2pz 0.1332 0.1081 0.0446 0.1370 0.1524 -0.2419 -0.0046 -0.1658 0.0031 -0.0907 70 O1 2pz -1.5393 -0.6930 0.4781 0.1255 0.0076 0.1864 -0.1963 -0.5473 -0.0852 0.6619 71 O1 3d0 -0.0014 -0.0203 0.0215 -0.0099 0.0407 -0.0001 0.0182 0.0078 -0.0680 0.0538 72 O1 3d1+ 0.0206 0.0126 -0.0092 0.0371 0.0413 -0.0882 0.0176 -0.0045 0.0153 0.0036 73 O1 3d2+ 0.0029 -0.0137 -0.0237 0.0962 -0.0980 0.0041 -0.0405 -0.0289 0.0695 -0.0587 74 O23 1s -0.0162 -0.0008 0.0234 -0.1439 -0.0165 -0.0633 -0.0007 0.0196 -0.0001 -0.0026 75 O23 1s 0.2130 0.1328 0.0002 -0.0085 -0.3558 -0.1922 0.0722 0.0204 -0.2912 0.0884 76 O23 2px 0.1191 -0.0760 0.1417 0.0773 -0.1752 -0.1814 -0.0278 0.0270 -0.0619 0.0213 77 O23 2px -0.0775 0.0326 -0.1931 0.0703 0.1412 0.2092 -0.0088 -0.0341 -0.0795 0.0573 78 O23 2px -0.3404 1.4854 -0.5834 0.4297 0.5633 0.5761 -0.3717 -0.3526 1.0064 -1.0733 79 O23 2py -0.1087 0.1241 -0.1380 0.0214 -0.3578 -0.1726 0.0426 0.0225 -0.2590 0.1398 80 O23 2py 0.1812 -0.0484 0.0349 0.4050 0.3066 0.2851 0.0818 -0.0378 0.0684 -0.0246 81 O23 2py 0.2823 -0.8007 0.1193 0.7269 1.1133 0.7706 -0.1113 -0.1301 0.5638 -0.1584 82 O23 2pz -0.0323 0.0117 0.0764 -0.0510 -0.0799 0.1433 -0.0639 0.1477 -0.1210 -0.0624 83 O23 2pz 0.3064 0.1536 0.0093 -0.1375 0.0021 0.1510 0.0149 -0.5269 0.2625 0.1060 84 O23 2pz -3.0343 -3.2717 -1.0247 -0.1759 0.1922 -0.3047 0.7704 -0.4773 -0.1908 -0.3685 85 O23 3d2- 0.0135 0.0435 -0.0140 -0.0492 -0.1424 -0.0924 0.0357 0.0381 -0.0775 0.0588 86 O23 3d1- -0.0324 0.0061 0.0315 0.0458 0.0174 -0.0473 -0.0001 0.0808 -0.0084 0.0097 87 O23 3d0 -0.0498 0.0319 -0.0183 0.0000 0.0526 0.0334 -0.0179 -0.0355 0.0646 -0.0540 88 O23 3d1+ 0.0060 -0.0290 -0.0833 0.0012 0.0062 -0.0245 0.0113 0.0506 0.0007 -0.0091 89 O23 3d2+ -0.0654 0.0603 -0.0644 0.0287 0.0866 0.0443 -0.0378 -0.0171 0.0196 -0.0356 90 N12 1s -0.0698 -0.0054 -0.0108 0.0019 -0.0038 0.0107 -0.0006 0.0001 0.0042 -0.0088 91 N12 2px 0.2911 0.0681 0.1823 0.0271 0.1061 -0.2821 -0.2607 -0.0575 0.0055 -0.2034 92 N12 2px -0.3649 -0.1340 0.2159 0.0676 0.0782 0.1135 0.1528 -0.1068 -0.0546 0.3589 93 N12 2py 0.4563 0.0751 -0.0776 -0.1156 0.0384 -0.0770 0.2670 -0.1461 0.0013 0.2304 94 N12 2py -0.8371 -0.2882 -0.4194 -0.0899 0.1367 -0.0120 -0.0665 -0.1281 0.2277 -0.4426 95 N12 2pz 0.2608 0.0234 0.1145 0.0043 -0.0729 -0.0630 -0.1414 0.3255 0.0450 -0.0956 96 N12 2pz -0.4143 -0.0619 0.0305 0.0125 -0.0272 -0.1299 0.0391 -0.1694 0.0826 0.0687 97 N3 1s -0.0476 -0.0603 0.0023 -0.0057 0.0056 -0.0182 0.0039 0.0128 -0.0033 0.0067 98 N3 2px -0.2031 -0.2248 -0.1021 0.0086 -0.0998 0.2358 0.0825 0.0512 -0.1971 0.2330 99 N3 2px 0.4050 0.3752 -0.1027 -0.0843 -0.0034 -0.2993 -0.0599 0.1466 0.2920 -0.3373 100 N3 2pz 0.3199 0.3640 -0.0618 0.1225 -0.1450 0.4056 0.0067 -0.1063 -0.1479 0.1053 101 N3 2pz -0.5167 -0.6504 -0.0988 -0.1798 0.0856 -0.4359 0.1037 0.2024 0.0440 -0.1076 102 N45 1s 0.0240 0.0495 -0.0055 0.0167 0.0082 -0.0025 0.0019 -0.0011 0.0183 0.0019 103 N45 2px -0.0322 -0.1806 -0.0180 -0.0578 -0.0060 -0.0289 -0.7473 0.0972 -0.6729 -0.5864 104 N45 2px 0.3262 0.0045 -0.0693 -0.0791 0.0104 0.1266 0.7996 0.1040 0.6978 0.4911 105 N45 2py -0.1690 -0.1397 0.1592 -0.1934 -0.1074 0.2821 0.5482 0.4137 0.3292 -0.1059 106 N45 2py 0.2434 0.9713 0.1685 0.1262 0.0914 -0.0214 -0.6981 -0.1983 -0.1485 0.0511 107 N45 2pz 0.0685 0.2543 0.0237 0.2108 0.0925 0.2110 0.2372 0.6796 0.0715 -0.4184 108 N45 2pz -0.1448 -0.0264 0.0619 -0.1134 0.0257 -0.2098 -0.2122 -0.6936 -0.3603 0.4355 109 N6 1s 0.0164 -0.0111 0.0103 -0.0167 -0.0011 0.0025 -0.0086 -0.0010 -0.0088 -0.0006 110 N6 2px 0.0837 -0.0278 0.1585 -0.2144 -0.0501 0.0357 0.2586 -0.1761 -0.2220 -0.3865 111 N6 2px -0.2930 0.0503 0.0025 0.0892 -0.0567 0.0186 -0.2122 -0.0560 0.3695 0.3505 112 N6 2pz 0.0728 -0.0624 -0.0117 -0.1937 -0.0270 0.1079 -0.5278 0.1983 0.2884 0.4335 113 N6 2pz -0.0711 0.0013 -0.0665 0.0881 0.0244 -0.0570 0.5488 -0.2492 -0.1265 -0.5165 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2789 1.2967 1.3232 1.3289 1.3804 1.4195 1.4449 1.4597 1.6361 2.1434 1 FE1 1s -0.0404 0.0074 0.0066 -0.0034 -0.0068 -0.0010 -0.0029 -0.0016 0.0231 0.0394 2 FE1 1s -0.1001 0.0153 -0.0010 0.0024 -0.0263 -0.0044 -0.0301 -0.0237 0.0186 0.1603 3 FE1 1s -0.1078 0.0346 0.1006 -0.0616 0.0254 0.0076 0.1145 0.1010 0.2705 -0.1544 4 FE1 1s 0.2861 -0.1358 -0.5747 0.3303 -0.0810 0.0067 -0.6366 -0.5504 -1.6585 0.4683 5 FE1 1s 2.7142 -0.5480 -0.3141 0.3426 0.7006 0.1442 3.8247 3.1196 0.0540 2.8117 6 FE1 1s 0.2352 -0.0522 -0.2411 0.1365 0.0710 0.0022 0.1590 0.1236 0.1023 0.3355 7 FE1 2px 0.0021 -0.0008 -0.0053 -0.0057 0.0064 0.0375 -0.0019 -0.0037 0.0017 0.0016 8 FE1 2px 0.0164 -0.0061 -0.0405 -0.0435 0.0490 0.2882 -0.0153 -0.0284 0.0129 0.0128 9 FE1 2px -0.0158 -0.0127 0.0508 0.0532 -0.0233 -0.2482 0.0450 -0.0151 -0.0125 -0.0165 10 FE1 2px 0.0870 0.0860 -0.2285 -0.1986 -0.1353 0.4840 -0.7733 0.8794 0.0316 0.0656 11 FE1 2px -0.0684 0.3936 0.1440 0.1536 -0.2611 0.1093 0.1099 -0.1661 -0.0079 0.0120 12 FE1 2pz 0.0001 -0.0004 0.0025 -0.0014 -0.0038 0.0010 0.0135 0.0100 0.0166 0.0184 13 FE1 2pz 0.0003 -0.0031 0.0191 -0.0109 -0.0288 0.0079 0.1042 0.0774 0.1290 0.1459 14 FE1 2pz 0.0704 -0.0144 -0.0406 0.0239 0.0269 -0.0030 -0.0630 -0.0486 -0.1991 -0.1469 15 FE1 2pz -1.1120 0.2649 0.4007 -0.2579 -0.0059 0.0114 0.1649 0.1816 1.0829 -0.7632 16 FE1 2pz -0.5297 0.1565 0.6472 -0.3893 -0.1996 -0.0283 -0.7573 -0.6038 -0.1405 -0.9719 17 FE1 3d0 -0.2723 0.0607 0.0997 -0.0578 -0.0371 -0.0184 -0.1772 -0.1360 0.0920 -0.0287 18 FE1 3d0 0.6907 -0.1563 -0.2455 0.1457 0.0871 0.0408 0.4566 0.3503 -0.1921 0.1570 19 FE1 3d0 -0.6044 0.1663 0.7841 -0.4699 -0.3180 0.0157 -0.6881 -0.5731 -0.9292 0.1866 20 FE1 3d1+ 0.0182 0.2060 -0.1236 -0.1093 0.2210 0.0703 -0.0196 -0.0205 0.0044 0.0025 21 FE1 3d1+ -0.0548 -0.5013 0.3374 0.3555 -0.4106 -0.4758 0.1544 -0.0404 -0.0195 -0.0144 22 FE1 3d1+ 0.0678 0.6810 0.1573 -0.0546 0.3814 0.0760 0.3717 -0.5980 -0.0095 -0.0363 23 FE1 3d2+ 0.0109 -0.0355 0.0348 -0.0526 -0.1360 -0.0251 0.0436 -0.0380 -0.0031 0.0000 24 FE1 3d2+ -0.0185 0.1157 -0.0959 0.0936 0.2631 0.2709 -0.1836 0.1601 0.0130 0.0044 25 FE1 3d2+ 0.1635 0.6720 0.3132 0.2762 -0.1244 -0.3491 -0.1574 0.2095 -0.0103 0.0052 26 FE1 4f0 0.0041 -0.0006 -0.0010 0.0003 0.0004 0.0012 0.0112 0.0086 0.0075 0.0084 27 FE1 4f1+ -0.0006 0.0006 0.0017 0.0046 -0.0022 -0.0128 0.0001 0.0021 -0.0004 -0.0009 28 FE1 4f2+ 0.0002 -0.0006 0.0017 0.0038 0.0010 0.0117 -0.0071 0.0068 0.0007 0.0007 29 FE1 4f3+ -0.0047 0.0005 0.0002 -0.0006 0.0012 0.0008 0.0068 0.0058 0.0063 0.0048 30 FE2 1s 0.0351 -0.0090 -0.0186 0.0109 -0.0015 -0.0015 0.0012 -0.0022 0.0327 0.1573 31 FE2 1s 0.0777 -0.0227 -0.0573 0.0329 -0.0003 -0.0002 0.0196 0.0074 0.0598 0.6090 32 FE2 1s 0.1540 -0.0273 -0.0040 0.0065 -0.0241 -0.0240 -0.0866 -0.0785 0.2310 -0.4454 33 FE2 1s -0.9388 0.1712 -0.2238 0.1063 0.2644 0.1283 0.4257 0.4305 -1.6119 -0.1545 34 FE2 1s -2.4867 0.5589 0.7249 -0.5736 -0.7698 -0.1610 -3.7770 -3.0953 0.1266 -3.2691 35 FE2 1s -0.2871 0.0506 0.1443 -0.0833 -0.0454 -0.0057 -0.1635 -0.1230 0.0599 -0.2268 36 FE2 2px -0.0009 -0.0052 -0.0044 -0.0079 0.0030 0.0448 -0.0012 -0.0061 0.0023 -0.0092 37 FE2 2px -0.0071 -0.0404 -0.0337 -0.0612 0.0234 0.3486 -0.0092 -0.0477 0.0182 -0.0742 38 FE2 2px 0.0114 0.0477 0.0399 0.0765 -0.0250 -0.3325 -0.0258 0.0891 -0.0182 0.0937 39 FE2 2px 0.0196 -0.1578 -0.0982 -0.2251 0.1191 0.4562 0.7493 -0.9958 0.0063 -0.0941 40 FE2 2px -0.1479 -0.1045 0.0293 0.1177 0.1202 0.1780 -0.1104 0.0783 0.0126 -0.0316 41 FE2 2pz -0.0016 0.0002 0.0003 -0.0005 0.0015 0.0025 0.0140 0.0120 -0.0250 -0.1166 42 FE2 2pz -0.0125 0.0013 0.0025 -0.0042 0.0116 0.0198 0.1094 0.0938 -0.1968 -0.9346 43 FE2 2pz 0.0926 -0.0181 -0.0237 0.0177 -0.0091 -0.0214 -0.0754 -0.0707 0.2790 1.1737 44 FE2 2pz -1.3464 0.2968 0.2205 -0.1770 0.1141 0.0939 0.0680 0.1397 -1.1150 -1.5084 45 FE2 2pz -1.0627 0.1814 0.0347 -0.0524 -0.1117 -0.0219 -0.7919 -0.6204 0.0888 -0.8305 46 FE2 3d0 0.2106 -0.0427 -0.0404 0.0239 0.0137 0.0082 0.1469 0.1100 0.0562 0.0059 47 FE2 3d0 -0.6468 0.1353 0.1296 -0.0779 -0.0406 -0.0236 -0.4374 -0.3270 -0.1179 -0.0506 48 FE2 3d0 1.1437 -0.1928 0.0103 0.0314 0.1542 0.0119 0.6992 0.5565 -0.9836 -0.1650 49 FE2 3d1+ 0.0205 0.0293 0.0277 0.0619 0.0150 -0.0420 0.0000 0.0014 -0.0018 0.0024 50 FE2 3d1+ -0.0650 -0.1472 -0.1227 -0.2598 -0.0200 0.3861 0.1020 -0.1732 0.0144 -0.0073 51 FE2 3d1+ 0.0149 0.3845 0.0429 -0.2102 0.2198 -0.0070 0.3687 -0.6016 -0.0115 -0.0355 52 FE2 3d2+ 0.0253 -0.0423 -0.0311 -0.0203 -0.0628 -0.0180 -0.0111 0.0373 -0.0009 0.0069 53 FE2 3d2+ -0.0845 0.0791 0.0725 0.0126 0.2059 0.2343 0.0923 -0.2216 0.0075 -0.0192 54 FE2 3d2+ 0.0161 -0.6045 0.0705 0.5106 -0.3083 -0.4435 0.2904 -0.0614 -0.0027 -0.0165 55 FE2 4f0 0.0058 -0.0011 -0.0011 0.0006 0.0016 0.0017 0.0127 0.0102 -0.0103 -0.0042 56 FE2 4f1+ -0.0006 0.0025 0.0019 0.0041 0.0024 -0.0145 0.0001 0.0018 -0.0007 -0.0004 57 FE2 4f2+ 0.0007 0.0013 -0.0025 -0.0042 -0.0034 -0.0124 -0.0070 0.0110 -0.0004 0.0017 58 FE2 4f3+ 0.0037 -0.0007 -0.0024 0.0015 -0.0008 -0.0013 -0.0079 -0.0068 0.0081 0.0124 59 H1 1s 0.0314 -0.1624 0.0066 0.1298 -0.1441 -0.2842 0.0156 0.0465 0.2897 -0.0496 60 H1 1s -0.0404 0.4132 0.3956 -0.0089 0.3397 -0.6827 0.0531 0.0793 1.0267 -0.1182 61 H23 1s -0.2987 0.2307 -0.0962 -0.0883 0.1818 0.2611 -0.0434 -0.0674 0.5973 -0.0785 62 H23 1s 0.8337 -0.5395 0.2034 -0.2937 -0.5991 0.5578 0.2003 0.0642 2.1097 -0.1807 63 O1 1s -0.0008 0.0098 -0.0919 -0.0964 0.0411 0.0774 -0.0412 -0.0168 -0.2928 0.2756 64 O1 1s 0.0552 -0.1082 0.0117 -0.0608 -0.0335 0.1986 -0.0490 -0.0309 -0.2071 0.5130 65 O1 2px 0.0052 0.1737 0.0906 0.0764 0.1217 -0.7227 0.0326 0.1004 0.5046 -0.0721 66 O1 2px -0.0471 -0.1269 -0.3835 -0.3532 -0.0040 1.6258 -0.1066 -0.2347 -1.5763 0.1117 67 O1 2px 0.1751 -0.3078 -0.2160 -0.1860 -0.0932 0.1303 -0.0374 0.0037 -0.7894 0.0328 68 O1 2pz 0.2664 0.0554 -0.1017 0.0789 -0.2452 0.0011 -0.8808 0.2855 0.0172 -0.0298 69 O1 2pz -0.6125 -0.2324 0.3167 -0.1668 0.3117 -0.0192 1.6374 -0.6502 -0.0347 -0.0152 70 O1 2pz -0.3299 -0.0953 -0.2093 0.1196 -0.5262 -0.0124 -1.4423 -0.5648 0.0599 -0.3421 71 O1 3d0 -0.0078 0.0249 0.0130 -0.0007 0.0308 0.0614 -0.0117 -0.0130 -0.0058 0.3053 72 O1 3d1+ -0.0433 -0.0255 0.0332 -0.0034 -0.0212 -0.0147 0.1141 -0.0688 0.0030 0.1536 73 O1 3d2+ 0.0082 -0.0059 0.0051 0.0312 -0.0010 -0.0778 0.0034 0.0122 0.0543 0.1494 74 O23 1s -0.0309 -0.0053 0.0476 0.1202 -0.0095 -0.0520 -0.0342 -0.0352 -0.5724 0.5521 75 O23 1s -0.0594 0.1299 0.0332 0.0340 0.0609 -0.1843 -0.0502 -0.0447 -0.3874 0.9773 76 O23 2px -0.0713 0.0871 -0.5915 -0.9083 -0.0530 -0.6295 -0.0050 0.0284 -0.5449 0.0557 77 O23 2px 0.1070 -0.0160 0.8883 1.2900 0.1555 1.0510 0.0142 -0.0482 1.6579 -0.0775 78 O23 2px 0.3717 -0.3168 -0.3469 -0.2329 -0.4433 -0.8879 0.1611 0.2011 0.7686 0.0199 79 O23 2py -0.1590 0.1807 0.2845 0.6952 0.2684 -0.4197 -0.0653 0.0435 -0.9221 0.0912 80 O23 2py 0.2250 -0.1573 -0.5765 -1.3469 -0.3053 1.0910 0.1088 -0.1199 2.8449 -0.1210 81 O23 2py 0.2108 -0.2372 -0.0477 -0.0619 0.0714 0.5648 0.0165 -0.0115 1.3881 -0.0099 82 O23 2pz 0.3893 -0.2142 -0.1709 0.1272 0.0969 -0.1787 -0.2916 -1.2790 0.0240 -0.0698 83 O23 2pz -0.8498 0.5772 0.3204 -0.2774 -0.0664 0.3222 0.3370 2.3455 -0.0420 0.0482 84 O23 2pz -0.9349 0.3497 0.1925 -0.2304 -0.2251 -0.1796 -2.1852 -2.4810 0.1035 -0.5957 85 O23 3d2- -0.0299 0.0238 -0.0492 -0.0787 0.0034 0.0664 -0.0014 -0.0170 0.0977 0.2141 86 O23 3d1- 0.0547 -0.0541 0.0027 0.0222 -0.0320 -0.0254 0.0300 -0.1429 -0.0143 -0.2359 87 O23 3d0 0.0206 -0.0248 0.0129 -0.0139 -0.0360 -0.0611 -0.0031 0.0000 -0.0207 0.5173 88 O23 3d1+ 0.0337 -0.0093 0.0022 0.0014 -0.0319 -0.0175 -0.0068 -0.0482 -0.0090 -0.0991 89 O23 3d2+ 0.0194 0.0136 -0.0485 -0.0870 -0.0057 -0.0329 0.0048 -0.0022 -0.0536 -0.1300 90 N12 1s 0.0034 -0.0103 -0.0107 0.0168 0.0126 -0.0101 -0.0038 0.0065 -0.0107 0.0003 91 N12 2px 0.1349 0.9711 -0.3085 0.2836 -0.4829 0.1153 0.2032 -0.1713 0.0595 -0.0072 92 N12 2px -0.3361 -1.1299 0.2354 -0.3745 0.4725 -0.1786 -0.1543 -0.0357 -0.1669 -0.0135 93 N12 2py -0.1570 -0.6344 -0.4429 0.1843 -0.0764 -0.0762 0.0079 0.0727 0.1114 -0.0045 94 N12 2py -0.0993 0.6541 0.5876 -0.0506 -0.0329 -0.0205 -0.2817 -0.0291 -0.3010 -0.0423 95 N12 2pz 0.0915 0.0988 0.9513 -0.5795 0.0900 0.0105 -0.1692 -0.0815 -0.0355 -0.0037 96 N12 2pz 0.1095 -0.3577 -1.2959 0.6853 -0.1292 -0.0911 -0.0790 0.1357 0.2939 -0.0805 97 N3 1s 0.0011 0.0078 -0.0119 -0.0058 -0.0031 0.0124 0.0033 -0.0058 -0.0040 0.0001 98 N3 2px -0.0731 -0.0599 0.1389 -0.0498 -0.7279 -0.0227 0.1334 -0.0647 -0.0907 0.0048 99 N3 2px 0.2200 -0.1143 -0.0469 0.1589 0.5534 -0.1266 -0.0586 0.2000 0.1873 0.0206 100 N3 2pz -0.0282 -0.0241 0.1245 -0.0070 -0.2404 -0.0403 0.0120 -0.0286 -0.0117 0.0016 101 N3 2pz 0.0927 0.1926 -0.2915 0.1918 0.3464 0.0724 0.0343 -0.1981 0.1426 -0.0573 102 N45 1s -0.0098 0.0036 0.0048 0.0122 0.0001 -0.0120 0.0038 -0.0014 -0.0125 0.0031 103 N45 2px -0.3814 -0.3276 -0.0794 0.0506 -0.0758 0.1037 -0.1129 0.0981 0.0702 0.0582 104 N45 2px 0.5720 0.5352 -0.0046 -0.1771 0.1438 -0.1231 0.0500 0.1032 -0.1929 0.0930 105 N45 2py -0.2767 0.2151 -0.0969 -0.0332 0.0116 -0.0205 -0.0062 -0.0519 0.1083 0.1001 106 N45 2py 0.5952 -0.4686 0.1021 0.3168 -0.0497 -0.1331 0.3250 0.0774 -0.3068 0.1284 107 N45 2pz -0.7496 0.0872 -0.1344 0.1223 -0.0264 -0.0206 -0.1424 -0.0709 0.0133 -0.0724 108 N45 2pz 1.1334 -0.2337 0.1588 -0.0100 -0.0212 0.0265 -0.0751 0.1239 -0.2392 0.0547 109 N6 1s -0.0109 -0.0016 -0.0062 -0.0095 0.0022 0.0118 -0.0045 0.0020 -0.0048 0.0013 110 N6 2px 0.0935 -0.0285 0.0036 -0.0712 -0.0320 0.0312 -0.0248 0.0268 -0.0629 -0.0639 111 N6 2px -0.2094 0.0344 0.0679 0.1532 -0.0295 -0.1617 -0.0039 -0.1150 0.1694 -0.0686 112 N6 2pz -0.2383 0.0170 -0.0890 0.0077 0.0493 0.0169 -0.0427 -0.0461 0.0090 -0.0396 113 N6 2pz 0.5161 0.0120 0.0686 -0.1110 -0.0474 -0.0744 0.1084 -0.1686 -0.1318 0.0229 Orbital 81 82 83 Energy 2.2260 2.2437 2.2617 1 FE1 1s 0.0086 -0.0151 -0.1297 2 FE1 1s 0.0324 -0.0534 -0.4688 3 FE1 1s -0.0216 0.0220 0.2305 4 FE1 1s -0.0143 0.1718 0.9624 5 FE1 1s 0.1292 0.6171 4.1781 6 FE1 1s 0.0126 0.0621 0.3910 7 FE1 2px -0.0421 0.0189 -0.0010 8 FE1 2px -0.3342 0.1494 -0.0078 9 FE1 2px 0.4177 -0.1760 0.0081 10 FE1 2px -0.9965 0.0949 -0.0110 11 FE1 2px -0.2921 0.0288 -0.0058 12 FE1 2pz 0.0055 -0.0141 -0.1004 13 FE1 2pz 0.0437 -0.1117 -0.7970 14 FE1 2pz -0.0520 0.1402 1.0056 15 FE1 2pz 0.0307 -0.3041 -2.0446 16 FE1 2pz -0.0378 -0.1891 -1.2313 17 FE1 3d0 -0.0022 -0.0002 -0.0073 18 FE1 3d0 0.0092 0.0151 0.1068 19 FE1 3d0 -0.0218 0.0666 0.4131 20 FE1 3d1+ -0.0462 0.0487 -0.0077 21 FE1 3d1+ 0.2314 -0.1000 0.0175 22 FE1 3d1+ 0.3264 0.1506 -0.0225 23 FE1 3d2+ 0.0271 0.0019 -0.0058 24 FE1 3d2+ -0.1246 -0.0275 0.0187 25 FE1 3d2+ -0.2034 -0.0829 0.0187 26 FE1 4f0 0.0009 -0.0001 -0.0037 27 FE1 4f1+ 0.0116 0.0027 -0.0005 28 FE1 4f2+ -0.0126 -0.0071 0.0015 29 FE1 4f3+ 0.0009 -0.0018 -0.0143 30 FE2 1s 0.0104 0.0182 0.0786 31 FE2 1s 0.0419 0.0700 0.3006 32 FE2 1s -0.0358 -0.0476 -0.1963 33 FE2 1s 0.0317 -0.0570 -0.4461 34 FE2 1s -0.1640 -0.6544 -4.1986 35 FE2 1s -0.0042 -0.0661 -0.4403 36 FE2 2px 0.1166 -0.0137 0.0073 37 FE2 2px 0.9385 -0.1111 0.0593 38 FE2 2px -1.1818 0.1483 -0.0748 39 FE2 2px 1.2430 -0.3349 0.0828 40 FE2 2px 0.3710 -0.1092 0.0256 41 FE2 2pz -0.0070 -0.0096 -0.0472 42 FE2 2pz -0.0564 -0.0775 -0.3802 43 FE2 2pz 0.0689 0.1044 0.5163 44 FE2 2pz -0.0377 -0.2900 -1.6591 45 FE2 2pz -0.0287 -0.2079 -1.3503 46 FE2 3d0 0.0000 0.0055 0.0329 47 FE2 3d0 0.0003 -0.0287 -0.1862 48 FE2 3d0 0.0443 -0.0822 -0.3439 49 FE2 3d1+ -0.0245 -0.0273 0.0060 50 FE2 3d1+ 0.0750 0.0243 -0.0097 51 FE2 3d1+ 0.3008 -0.2359 0.0283 52 FE2 3d2+ -0.0574 0.0219 -0.0063 53 FE2 3d2+ 0.1444 -0.0889 0.0191 54 FE2 3d2+ 0.4777 -0.2352 0.0697 55 FE2 4f0 0.0000 0.0006 0.0068 56 FE2 4f1+ -0.0028 0.0064 -0.0010 57 FE2 4f2+ -0.0125 0.0139 -0.0023 58 FE2 4f3+ 0.0008 0.0009 0.0034 59 H1 1s 0.0895 -0.0063 0.0242 60 H1 1s 0.1451 -0.2897 0.0241 61 H23 1s -0.1034 0.0305 0.0206 62 H23 1s -0.1751 0.2560 -0.1383 63 O1 1s 0.0191 0.7700 -0.2525 64 O1 1s -0.1097 1.1887 -0.4299 65 O1 2px 0.1334 0.0296 0.0081 66 O1 2px -0.3287 0.0089 0.0168 67 O1 2px -0.1587 0.2701 0.0440 68 O1 2pz -0.0251 -0.0023 -0.0115 69 O1 2pz 0.3154 -0.0678 -0.0704 70 O1 2pz 0.6257 -0.1903 -0.2899 71 O1 3d0 -0.2142 -0.4104 -0.2075 72 O1 3d1+ -0.2639 0.1102 0.2925 73 O1 3d2+ -0.0983 -0.3067 -0.0996 74 O23 1s 0.0674 -0.7737 -0.0848 75 O23 1s 0.2626 -1.1872 -0.1728 76 O23 2px 0.0601 -0.0073 -0.0007 77 O23 2px -0.1317 0.1006 -0.0577 78 O23 2px -0.0918 -0.0370 -0.1057 79 O23 2py 0.1399 0.0284 0.0031 80 O23 2py -0.3355 -0.0209 -0.0964 81 O23 2py -0.1420 0.2575 -0.2437 82 O23 2pz 0.0186 -0.0061 -0.0309 83 O23 2pz -0.3008 0.0367 -0.1522 84 O23 2pz -0.7426 0.0644 -0.7140 85 O23 3d2- 0.1468 -0.2327 -0.1609 86 O23 3d1- 0.0831 -0.1051 -0.5041 87 O23 3d0 0.3012 0.2949 -0.4880 88 O23 3d1+ -0.6585 0.1235 -0.3308 89 O23 3d2+ -0.0242 -0.8661 0.2956 90 N12 1s 0.0014 0.0002 -0.0024 91 N12 2px 0.0363 0.0042 -0.0578 92 N12 2px -0.0010 -0.0184 -0.0621 93 N12 2py -0.0138 -0.0089 -0.1013 94 N12 2py -0.0080 -0.0300 -0.0776 95 N12 2pz 0.0058 0.0116 -0.0593 96 N12 2pz -0.0631 -0.0690 0.0069 97 N3 1s -0.0011 -0.0003 -0.0015 98 N3 2px -0.0010 0.0193 0.0636 99 N3 2px 0.0000 -0.0189 0.0487 100 N3 2pz -0.0013 -0.0235 -0.0264 101 N3 2pz 0.0500 0.0661 -0.0105 102 N45 1s 0.0003 0.0019 0.0034 103 N45 2px 0.0117 0.0231 0.0370 104 N45 2px -0.2277 0.0571 0.0399 105 N45 2py 0.0424 0.0104 0.0662 106 N45 2py 0.1596 -0.0417 0.1393 107 N45 2pz -0.0420 -0.0207 -0.0473 108 N45 2pz 0.0107 0.0539 -0.0484 109 N6 1s 0.0007 -0.0013 0.0018 110 N6 2px 0.0357 -0.0025 -0.0369 111 N6 2px -0.0079 -0.0330 -0.0585 112 N6 2pz 0.0328 0.0090 -0.0221 113 N6 2pz 0.0187 -0.0756 -0.0175 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2098 -2.9684 -1.5288 -0.9040 -0.8288 -0.7796 -0.7719 -0.7362 -0.7142 -0.8881 1 FE1 2py -0.0001 0.1108 -0.0045 0.0059 -0.0016 -0.0091 0.0026 0.0056 -0.0006 0.0001 2 FE1 2py -0.0008 0.7330 -0.0311 0.0417 -0.0114 -0.0650 0.0186 0.0400 -0.0041 0.0008 3 FE1 2py -0.0001 0.3969 -0.0110 0.0180 -0.0106 -0.0332 0.0038 0.0483 -0.0060 -0.0013 4 FE1 2py -0.0040 0.0064 0.0162 -0.0092 0.0448 0.0620 -0.0692 -0.0036 0.0052 -0.0095 5 FE1 2py 0.0001 0.0004 -0.0018 -0.0108 -0.0314 0.0967 0.0712 -0.2388 0.0266 0.0142 6 FE1 3d2- -0.0002 0.0005 -0.0085 0.0144 0.0085 -0.0034 0.0556 -0.0231 -0.0036 -0.8190 7 FE1 3d2- -0.0001 0.0007 -0.0062 0.0030 0.0064 0.0092 0.0447 -0.0337 -0.0011 -0.2509 8 FE1 3d2- 0.0035 -0.0006 -0.0055 0.0298 0.0697 -0.0188 -0.0257 -0.0787 0.0165 0.0014 9 FE1 3d1- 0.0000 0.0002 -0.0127 0.0414 -0.0038 -0.0180 0.0299 -0.0495 0.0064 0.2994 10 FE1 3d1- 0.0011 0.0011 -0.0105 0.0191 -0.0041 -0.0029 0.0250 -0.0669 0.0087 0.1028 11 FE1 3d1- -0.0008 0.0001 0.0040 -0.0082 -0.0446 0.0576 0.1141 -0.2121 0.0178 0.0306 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0003 -0.0002 0.0016 -0.0001 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0009 -0.0004 0.0003 -0.0019 -0.0010 0.0004 -0.0003 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 15 FE2 2py -0.1127 -0.0002 -0.0048 0.0068 -0.0093 0.0074 -0.0043 0.0009 0.0003 -0.0009 16 FE2 2py -0.7494 -0.0011 -0.0335 0.0491 -0.0668 0.0534 -0.0311 0.0063 0.0021 -0.0062 17 FE2 2py -0.3818 -0.0007 -0.0084 0.0121 -0.0465 0.0209 -0.0005 0.0099 -0.0007 -0.0011 18 FE2 2py 0.0034 0.0001 0.0316 -0.0652 0.0525 -0.0791 0.1039 -0.0650 -0.0106 0.0267 19 FE2 2py 0.0003 0.0000 -0.0012 0.0084 0.2531 -0.0952 -0.0986 0.0086 0.0090 -0.0106 20 FE2 3d2- -0.0013 0.0002 -0.0137 0.0377 0.0687 0.0773 -0.0253 0.0323 -0.0108 0.0356 21 FE2 3d2- 0.0001 -0.0001 -0.0106 0.0209 0.0636 0.0407 -0.0203 0.0240 -0.0063 0.0056 22 FE2 3d2- -0.0045 -0.0008 -0.0012 0.0180 0.0786 0.0435 0.0102 -0.0908 0.0036 0.0046 23 FE2 3d1- 0.0027 0.0001 0.0212 -0.0916 -0.0692 -0.0208 0.0786 0.0053 -0.0098 -0.0704 24 FE2 3d1- 0.0016 0.0005 0.0163 -0.0518 -0.0784 0.0023 0.0581 0.0043 -0.0070 -0.0106 25 FE2 3d1- 0.0002 -0.0004 0.0065 -0.0433 -0.1749 0.0580 0.1413 -0.0655 -0.0177 0.0298 26 FE2 4f3- -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0004 0.0003 0.0019 0.0000 27 FE2 4f2- -0.0010 0.0000 -0.0011 0.0013 -0.0008 0.0025 0.0008 0.0011 -0.0004 0.0000 28 FE2 4f1- 0.0004 0.0000 0.0006 -0.0017 0.0005 0.0004 -0.0006 0.0001 0.0000 -0.0002 29 H23 1s -0.0006 0.0001 -0.1631 -0.3176 0.0152 -0.0260 -0.0666 -0.0362 0.0134 0.0057 30 H23 1s -0.0034 0.0007 -0.0180 -0.1331 -0.1366 -0.0256 -0.0245 0.1192 -0.0175 -0.0011 31 O1 2py -0.0006 0.0006 0.0039 -0.0775 0.1665 0.2727 0.3525 0.2307 0.2580 0.0471 32 O1 2py -0.0010 0.0011 0.0010 -0.0590 0.1254 0.2257 0.2903 0.2051 0.2181 0.0475 33 O1 2py -0.0005 -0.0003 0.0007 -0.0153 -0.1056 0.0371 0.0714 0.1791 0.0474 0.0053 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0014 0.0002 0.0012 0.0020 0.0017 0.0033 0.0014 35 O1 3d1- 0.0004 0.0004 0.0001 0.0003 -0.0013 -0.0009 -0.0015 -0.0019 -0.0014 -0.0013 36 O23 1s -0.0043 0.0055 0.6235 -0.0957 -0.0283 -0.0077 -0.0522 0.0101 0.0083 -0.0089 37 O23 1s 0.0095 -0.0068 -0.7396 0.1510 -0.0517 0.0229 0.1380 0.1169 -0.0450 0.0257 38 O23 2px 0.0032 -0.0030 0.0226 0.4016 -0.1258 -0.1466 -0.1118 -0.0157 0.6691 -0.0425 39 O23 2px 0.0010 -0.0025 0.0044 0.3303 -0.1194 -0.1225 -0.0841 -0.0002 0.5565 -0.0413 40 O23 2px 0.0001 -0.0002 0.0107 0.0652 -0.0162 -0.0191 -0.0236 -0.0306 0.1527 -0.0064 41 O23 2py 0.0040 -0.0040 0.0484 0.5568 0.0572 0.1440 0.2337 0.0721 -0.4176 0.0212 42 O23 2py 0.0005 -0.0020 0.0137 0.4663 -0.0098 0.1169 0.2007 0.1054 -0.3598 0.0246 43 O23 2py -0.0044 -0.0010 0.0219 0.0879 -0.2205 0.0065 0.0458 0.2280 -0.1268 0.0025 44 O23 2pz -0.0050 -0.0048 0.0050 -0.0391 -0.0173 -0.5921 0.5285 -0.0975 -0.0113 0.0685 45 O23 2pz -0.0064 -0.0047 0.0069 -0.0226 0.0245 -0.5117 0.4004 -0.0413 -0.0083 0.0667 46 O23 2pz -0.0076 0.0012 0.0026 -0.0141 -0.1871 0.0701 0.2523 -0.2099 0.0030 0.0401 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0161 0.0001 -0.0003 -0.0021 -0.0009 -0.0042 0.0011 48 O23 3d1- -0.0015 -0.0017 0.0013 -0.0036 0.0042 -0.0033 -0.0039 0.0030 0.0023 -0.0019 49 O23 3d0 0.0007 -0.0008 0.0074 0.0165 -0.0016 0.0063 0.0010 0.0044 -0.0014 -0.0024 50 O23 3d1+ -0.0013 -0.0014 0.0003 -0.0024 0.0037 -0.0020 -0.0005 0.0027 -0.0040 0.0005 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0116 -0.0003 0.0006 0.0018 0.0003 -0.0063 0.0009 52 N12 1s -0.0001 0.0020 -0.0005 0.0017 0.0072 0.0415 0.0308 -0.1291 0.0152 0.0038 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0041 -0.0210 -0.1061 -0.0737 0.3247 -0.0363 -0.0192 54 N12 2px -0.0014 -0.0011 0.0030 -0.0115 -0.0325 -0.0985 -0.0696 0.3264 -0.0433 -0.0147 55 N12 2py 0.0000 -0.0025 0.0004 -0.0073 -0.0362 -0.1776 -0.1318 0.5535 -0.0662 -0.0215 56 N12 2py -0.0004 -0.0037 -0.0038 -0.0027 -0.0437 -0.2313 -0.1621 0.6946 -0.0797 -0.0426 57 N12 2pz 0.0000 -0.0022 0.0000 -0.0048 -0.0321 -0.1537 -0.1096 0.4596 -0.0533 -0.0133 58 N12 2pz 0.0001 -0.0023 -0.0019 0.0004 -0.0159 -0.1693 -0.1502 0.5465 -0.0621 -0.0394 59 N3 2py 0.0000 0.0001 0.0003 -0.0001 0.0001 0.0031 -0.0016 -0.0034 0.0018 0.0057 60 N3 2py 0.0007 -0.0009 -0.0046 0.0086 0.0082 -0.0318 -0.0200 0.0640 -0.0083 -0.0086 61 N45 1s -0.0021 0.0000 -0.0007 0.0134 0.1279 -0.0322 -0.0395 -0.0098 0.0060 -0.0046 62 N45 2px 0.0015 0.0000 0.0003 -0.0315 -0.3198 0.0848 0.0938 0.0279 -0.0121 0.0110 63 N45 2px 0.0036 0.0004 0.0010 -0.0294 -0.3209 0.0616 0.0829 0.0454 -0.0109 0.0106 64 N45 2py 0.0024 0.0000 0.0013 -0.0550 -0.5488 0.1366 0.1643 0.0441 -0.0266 0.0200 65 N45 2py 0.0058 -0.0002 -0.0046 -0.0582 -0.7033 0.1855 0.2017 0.0560 -0.0338 0.0290 66 N45 2pz -0.0023 0.0000 -0.0004 0.0427 0.4512 -0.1127 -0.1269 -0.0353 0.0190 -0.0144 67 N45 2pz -0.0013 0.0001 -0.0040 0.0557 0.4826 -0.1355 -0.1920 -0.0182 0.0318 -0.0283 68 N6 2py 0.0000 0.0000 0.0003 -0.0001 0.0035 -0.0051 0.0011 -0.0013 0.0020 0.0004 69 N6 2py -0.0007 -0.0005 -0.0031 -0.0023 -0.0632 0.0374 0.0260 -0.0105 -0.0034 0.0050 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1562 -0.8390 -0.9887 -0.1604 -0.1321 -0.0809 -0.0531 -0.0266 -0.0172 -0.0154 1 FE1 2py -0.0007 0.0014 -0.0001 -0.0019 0.0017 -0.0024 -0.0003 0.0012 0.0005 0.0008 2 FE1 2py -0.0049 0.0102 -0.0008 -0.0140 0.0125 -0.0173 -0.0023 0.0083 0.0038 0.0055 3 FE1 2py -0.0018 -0.0064 -0.0021 0.0076 0.0006 -0.0153 0.0034 0.0109 0.0079 -0.0002 4 FE1 2py 0.0039 -0.0290 0.0413 -0.2788 0.0569 0.5121 0.1608 -0.2381 -0.1464 0.1135 5 FE1 2py -0.0055 0.0566 -0.0056 0.2679 -2.2929 -0.2818 -1.1635 -0.2483 -0.2288 0.3880 6 FE1 3d2- 0.0043 -0.3214 -0.0701 0.0134 0.0017 0.0164 0.0169 0.0093 0.0016 -0.0506 7 FE1 3d2- 0.0019 -0.0889 -0.0271 0.0141 -0.0112 -0.0230 -0.0143 -0.0075 -0.0046 -0.0332 8 FE1 3d2- -0.0014 0.0471 0.0391 -0.0825 0.2746 0.4680 0.3535 0.4143 0.1809 0.0345 9 FE1 3d1- -0.0252 -0.8307 0.0317 0.0053 0.0225 0.0218 0.0270 -0.0017 -0.0001 0.0467 10 FE1 3d1- -0.0115 -0.2594 0.0093 0.0170 -0.0006 -0.0106 0.0016 -0.0007 0.0013 0.0336 11 FE1 3d1- 0.0002 0.1033 -0.0486 0.0501 0.3186 -0.2328 0.0355 -0.0854 -0.0314 -0.1238 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0003 -0.0002 0.0005 13 FE1 4f2- 0.0000 -0.0004 -0.0001 0.0001 0.0001 0.0000 0.0005 -0.0006 -0.0002 0.0016 14 FE1 4f1- -0.0001 0.0002 -0.0002 0.0000 0.0000 0.0003 0.0003 0.0007 0.0002 -0.0003 15 FE2 2py -0.0004 0.0001 0.0023 -0.0033 -0.0004 -0.0019 -0.0016 0.0030 0.0015 0.0036 16 FE2 2py -0.0029 0.0008 0.0169 -0.0243 -0.0030 -0.0142 -0.0117 0.0219 0.0112 0.0262 17 FE2 2py 0.0011 -0.0012 -0.0084 0.0080 -0.0100 -0.0033 -0.0036 -0.0029 0.0019 0.0195 18 FE2 2py 0.0065 0.0345 -0.0438 -0.2652 0.2289 0.3708 0.3164 0.0458 0.0027 -0.3314 19 FE2 2py 0.0015 -0.0080 0.0642 1.5690 1.4776 -1.0559 0.0941 1.5428 0.6322 -0.3196 20 FE2 3d2- -0.7416 0.0131 -0.5202 0.0070 -0.0007 0.0463 -0.0303 -0.0183 -0.0077 0.0088 21 FE2 3d2- -0.1745 -0.0031 -0.1065 0.0114 0.0167 -0.0084 -0.0060 -0.0054 0.0027 -0.0081 22 FE2 3d2- 0.0116 0.0361 0.0396 -0.0888 -0.2918 0.2589 0.0211 0.1322 -0.0405 0.1849 23 FE2 3d1- -0.5189 0.0174 0.7426 0.0209 0.0242 -0.0067 -0.0335 -0.0174 -0.0091 -0.0092 24 FE2 3d1- -0.1231 0.0032 0.1580 -0.0226 0.0101 0.0435 -0.0083 -0.0144 -0.0049 0.0013 25 FE2 3d1- 0.0169 0.0398 -0.1194 0.2595 0.1612 -0.1602 0.0479 0.2815 0.0500 -0.0297 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0001 -0.0006 -0.0007 0.0019 0.0001 27 FE2 4f2- 0.0009 0.0001 0.0010 0.0004 0.0005 0.0010 -0.0010 -0.0018 -0.0011 -0.0011 28 FE2 4f1- 0.0005 -0.0001 -0.0006 0.0000 0.0001 0.0009 -0.0004 0.0014 0.0006 0.0009 29 H23 1s 0.0084 -0.0383 -0.0429 0.0011 0.0083 -0.0548 -0.0743 -0.0163 -0.0107 -0.0459 30 H23 1s 0.0084 -0.0708 -0.0791 -0.2582 0.0285 0.7052 0.5530 -0.2553 -0.0715 0.1185 31 O1 2py 0.0617 -0.0131 0.0062 -0.0484 0.0304 0.0705 -0.0248 0.0951 -0.0202 -0.0245 32 O1 2py 0.0585 -0.0171 0.0046 -0.0066 0.0247 0.0948 -0.0205 0.1729 -0.0350 -0.0440 33 O1 2py 0.0066 -0.0438 -0.0418 -0.3174 0.1345 -0.2692 0.0879 -1.1211 0.0599 0.0788 34 O1 3d2- 0.0006 -0.0004 0.0004 -0.0014 0.0006 -0.0028 -0.0020 -0.0017 0.0016 0.0014 35 O1 3d1- 0.0002 0.0002 -0.0002 -0.0002 -0.0016 0.0012 -0.0039 0.0002 -0.0026 0.0057 36 O23 1s 0.0021 -0.0722 -0.0751 -0.0516 0.0269 -0.0802 -0.0771 0.0312 0.0080 -0.0064 37 O23 1s 0.0062 0.1212 0.1023 0.3496 -0.1476 0.0037 0.0772 -0.0174 -0.0301 -0.0128 38 O23 2px -0.0635 0.0531 0.0494 0.0079 -0.0030 -0.1357 -0.0539 -0.0550 -0.0971 -0.0384 39 O23 2px -0.0600 0.0667 0.0497 -0.0786 0.0228 -0.1106 -0.0616 -0.0996 -0.1978 -0.0703 40 O23 2px -0.0025 0.0406 0.0258 -0.2963 -0.0043 1.6380 1.1519 0.1609 0.6510 0.4473 41 O23 2py 0.0190 0.0655 0.0982 -0.0934 0.0596 -0.1033 -0.1689 -0.0188 0.0282 -0.0955 42 O23 2py 0.0185 0.0807 0.0964 -0.1708 0.0915 -0.0354 -0.2093 -0.0655 0.0376 -0.1662 43 O23 2py 0.0077 -0.0170 -0.0420 -1.0652 0.2768 2.5336 2.4521 -0.8836 -0.5320 0.7165 44 O23 2pz -0.0411 0.0938 -0.1490 -0.0651 -0.0861 -0.0175 -0.0122 0.0943 0.0491 -0.0106 45 O23 2pz -0.0397 0.0963 -0.1307 -0.0867 -0.0987 0.0000 -0.0253 0.1167 0.0746 -0.0140 46 O23 2pz -0.0034 0.0966 -0.0978 -0.0373 -1.0431 -0.0100 -0.4805 -0.9569 -0.6359 0.7417 47 O23 3d2- 0.0010 -0.0033 -0.0030 0.0038 -0.0021 0.0023 0.0033 -0.0034 -0.0027 0.0008 48 O23 3d1- -0.0003 -0.0045 0.0034 -0.0004 -0.0027 0.0010 -0.0003 0.0009 0.0035 0.0000 49 O23 3d0 -0.0006 0.0018 0.0030 -0.0069 0.0025 -0.0038 0.0006 0.0031 0.0014 0.0050 50 O23 3d1+ -0.0003 -0.0027 0.0020 -0.0001 0.0001 -0.0014 0.0046 0.0027 -0.0034 -0.0049 51 O23 3d2+ 0.0000 0.0015 0.0023 -0.0039 0.0019 -0.0042 -0.0038 0.0029 -0.0019 0.0004 52 N12 1s -0.0017 0.0201 -0.0014 -0.0113 0.0134 -0.0065 0.0032 -0.0004 -0.0010 0.0088 53 N12 2px 0.0037 -0.0586 0.0014 -0.0021 0.0421 -0.0238 0.0195 -0.0746 -0.0066 0.1922 54 N12 2px 0.0037 -0.0968 -0.0087 0.0025 0.1298 -0.1752 -0.0230 -0.3064 -0.1016 0.5815 55 N12 2py 0.0062 -0.1053 0.0047 0.0205 -0.0063 0.0364 0.0318 -0.0080 -0.0024 -0.0236 56 N12 2py 0.0066 -0.1997 0.0064 -0.0504 0.2046 0.1687 0.1426 -0.0964 -0.0181 -0.0407 57 N12 2pz 0.0040 -0.0877 0.0033 -0.0058 0.0252 0.0419 0.0241 0.0705 0.0173 -0.1771 58 N12 2pz 0.0054 -0.1632 0.0174 -0.0816 0.1669 0.2074 0.1203 0.1868 0.0649 -0.5196 59 N3 2py -0.0001 -0.0019 0.0011 0.0108 -0.0350 0.0308 -0.0035 0.0351 0.0172 -0.1292 60 N3 2py -0.0001 -0.0156 0.0101 -0.0283 0.0069 0.2167 0.0924 0.1703 0.0547 -0.3676 61 N45 1s -0.0027 -0.0006 0.0285 -0.0252 -0.0051 -0.0045 0.0038 0.0114 0.0076 0.0088 62 N45 2px 0.0027 -0.0004 -0.0802 -0.0469 -0.0469 -0.0759 0.1428 -0.0865 0.2972 -0.0355 63 N45 2px 0.0053 -0.0091 -0.0982 -0.1649 -0.0847 -0.2605 0.4767 -0.2856 0.9422 -0.1952 64 N45 2py 0.0112 0.0013 -0.1400 0.0374 -0.0026 0.0588 0.0673 -0.1890 -0.2572 -0.1116 65 N45 2py 0.0125 0.0033 -0.2167 -0.1138 -0.0617 0.2009 0.2957 -0.6162 -0.8017 -0.4418 66 N45 2pz -0.0114 -0.0003 0.1124 0.0060 -0.0112 -0.1278 0.2092 -0.1165 -0.0306 -0.1413 67 N45 2pz -0.0101 -0.0139 0.1751 0.0324 0.0399 -0.2572 0.6217 -0.3634 -0.0621 -0.4435 68 N6 2py 0.0033 0.0010 -0.0002 0.0624 0.0465 0.1264 -0.1147 -0.1863 0.1071 -0.0528 69 N6 2py 0.0013 0.0093 -0.0213 0.0954 0.0676 0.4384 -0.3287 -0.5572 0.3276 -0.1464 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0073 0.0278 0.0369 0.0730 0.0803 0.1141 0.1457 0.1954 0.2307 0.2511 1 FE1 2py 0.0034 0.0011 -0.0013 0.0039 -0.0017 -0.0025 -0.0154 -0.0082 0.0037 0.0017 2 FE1 2py 0.0249 0.0083 -0.0095 0.0285 -0.0126 -0.0179 -0.1123 -0.0598 0.0266 0.0120 3 FE1 2py -0.0139 0.0008 -0.0126 0.0368 -0.0220 -0.0074 -0.0927 -0.0481 0.0487 0.0222 4 FE1 2py 0.2732 -0.0274 0.4225 -0.7796 0.4144 0.2862 1.3945 0.5238 -0.7729 -0.4599 5 FE1 2py 1.7049 0.3707 0.1092 -0.3854 0.6337 -0.8066 -0.5030 -0.2314 0.5732 0.1734 6 FE1 3d2- -0.0146 -0.0135 0.0317 -0.0067 0.0029 -0.0022 -0.0329 -0.0288 0.0311 -0.0905 7 FE1 3d2- -0.0181 -0.0135 0.0581 -0.0078 0.0087 -0.0226 0.0098 0.0248 0.0626 -0.1273 8 FE1 3d2- 0.0701 0.0890 -0.9587 0.2634 -0.3128 0.3699 0.3860 -0.0871 -0.6301 2.7375 9 FE1 3d1- 0.0196 0.0081 -0.0025 0.0008 0.0021 -0.0133 -0.0459 -0.0001 0.0246 0.0814 10 FE1 3d1- 0.0122 0.0107 -0.0313 0.0146 -0.0065 -0.0099 0.0449 0.0368 -0.0088 0.0985 11 FE1 3d1- -0.3008 -0.1214 0.6959 -0.1302 0.1898 -0.0843 -0.0656 0.3769 0.6176 -1.9383 12 FE1 4f3- 0.0006 -0.0016 0.0003 -0.0002 0.0016 0.0001 -0.0006 0.0000 0.0002 -0.0006 13 FE1 4f2- 0.0013 0.0005 0.0008 -0.0004 -0.0002 0.0000 -0.0012 -0.0008 0.0023 0.0001 14 FE1 4f1- 0.0011 -0.0001 0.0010 0.0002 -0.0002 0.0000 -0.0011 0.0014 0.0025 0.0006 15 FE2 2py 0.0042 0.0004 -0.0050 -0.0057 -0.0042 0.0167 -0.0061 0.0011 0.0007 -0.0062 16 FE2 2py 0.0306 0.0027 -0.0371 -0.0417 -0.0310 0.1230 -0.0447 0.0080 0.0053 -0.0462 17 FE2 2py 0.0274 -0.0009 -0.0102 -0.0269 -0.0278 0.0774 -0.0356 0.0172 0.0237 -0.0287 18 FE2 2py -0.6824 -0.0260 0.1001 0.8234 0.2839 -1.5674 0.5560 -0.4080 -0.5267 0.5193 19 FE2 2py -0.2049 -0.0107 -1.4433 0.1739 -0.3777 0.4724 0.4104 0.6186 -0.0034 0.1426 20 FE2 3d2- -0.0171 -0.0053 -0.0183 0.0081 -0.0334 0.0401 0.0261 -0.0726 0.0381 0.0019 21 FE2 3d2- -0.0338 -0.0096 -0.0196 0.0305 -0.0408 0.0104 0.0548 -0.0474 0.0530 0.0385 22 FE2 3d2- 0.7266 0.1827 0.6090 -0.5724 1.0136 -0.8258 -1.0981 1.9116 -0.8250 -0.8807 23 FE2 3d1- -0.0148 -0.0010 0.0132 0.0119 0.0060 -0.0296 0.0249 -0.0766 -0.0065 0.0162 24 FE2 3d1- -0.0085 -0.0056 -0.0268 0.0048 -0.0430 0.0629 -0.0038 -0.0676 0.0249 -0.0103 25 FE2 3d1- 0.3204 0.1129 0.2258 -0.4622 0.7619 -0.4086 -0.4903 1.4251 -0.8494 -0.7948 26 FE2 4f3- 0.0004 0.0007 0.0010 -0.0005 0.0012 -0.0001 -0.0001 0.0002 0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 0.0000 -0.0004 0.0009 -0.0015 0.0010 -0.0007 -0.0019 0.0014 28 FE2 4f1- -0.0002 -0.0002 -0.0007 0.0007 -0.0014 0.0012 -0.0006 0.0017 0.0022 0.0013 29 H23 1s 0.0069 0.0075 -0.0453 -0.0336 0.0296 0.0135 -0.0047 -0.1587 -0.2270 -0.0997 30 H23 1s -0.2053 0.0120 0.0632 -0.0891 0.1278 0.2355 -0.1058 -2.1337 -3.3677 -0.9964 31 O1 2py 0.0602 0.0600 -0.0750 0.0182 0.0436 0.0290 -0.0009 -0.0968 0.1027 -0.0897 32 O1 2py 0.0880 0.1280 -0.1852 0.0816 0.1104 0.0673 0.0493 -0.2264 0.2821 -0.2202 33 O1 2py -1.0642 -0.9601 1.1480 -0.2586 -1.6861 0.3238 -0.1768 -0.8155 0.2346 -0.7489 34 O1 3d2- 0.0000 -0.0035 0.0014 -0.0019 -0.0094 0.0055 -0.0082 -0.0104 0.0057 -0.0082 35 O1 3d1- -0.0024 -0.0035 -0.0034 -0.0012 -0.0011 0.0067 0.0062 -0.0014 -0.0005 0.0075 36 O23 1s 0.0610 0.0169 -0.0495 -0.0135 -0.0024 0.0377 -0.0666 -0.0766 -0.0296 -0.0405 37 O23 1s -0.1403 -0.0381 0.2503 0.0563 0.1566 -0.4560 0.7375 0.6444 0.4050 0.2627 38 O23 2px -0.0771 0.0931 0.0404 0.0585 0.1199 0.0287 0.0280 -0.0049 -0.2565 0.0471 39 O23 2px -0.1369 0.2309 0.1408 0.1505 0.3969 0.0874 0.0500 -0.0537 -0.8043 0.1195 40 O23 2px 0.6900 -0.9278 -0.4433 -1.4636 -1.0588 -1.3819 -0.1223 0.1126 -2.1000 0.3816 41 O23 2py 0.0476 -0.0322 -0.1043 -0.0763 0.0166 -0.0640 0.0373 -0.1809 -0.2775 -0.0840 42 O23 2py 0.0818 -0.0766 -0.1853 -0.2264 0.0605 -0.1884 0.1706 -0.5020 -0.9026 -0.2283 43 O23 2py -1.6063 0.2300 1.7829 1.1213 0.3300 1.3459 -0.4642 -1.7783 -2.5843 -0.9366 44 O23 2pz -0.1167 -0.0170 -0.1255 0.0488 -0.0744 0.0840 0.0182 0.1540 -0.0618 -0.1367 45 O23 2pz -0.1632 -0.0236 -0.3023 0.1708 -0.2290 0.1728 0.0521 0.3584 -0.1547 -0.3220 46 O23 2pz 2.1939 0.1628 3.1656 -3.4155 2.5157 0.0340 -0.6902 0.5998 0.4459 -2.1480 47 O23 3d2- -0.0043 0.0023 0.0024 0.0021 0.0037 0.0072 -0.0029 -0.0116 -0.0187 -0.0066 48 O23 3d1- -0.0055 0.0032 -0.0048 0.0101 -0.0055 -0.0076 -0.0039 0.0036 -0.0014 0.0002 49 O23 3d0 0.0066 0.0019 0.0000 0.0001 -0.0004 0.0032 -0.0128 0.0151 -0.0008 0.0169 50 O23 3d1+ 0.0006 -0.0063 -0.0007 0.0091 -0.0001 -0.0113 -0.0093 0.0037 -0.0007 -0.0076 51 O23 3d2+ 0.0008 0.0053 0.0007 0.0076 0.0025 0.0115 -0.0070 -0.0064 0.0193 -0.0059 52 N12 1s 0.0216 0.0074 -0.0041 0.0009 0.0084 -0.0300 -0.0855 -0.0366 0.0074 0.0123 53 N12 2px 0.0162 -0.2185 -0.0862 0.1343 0.1627 -0.0012 0.0256 0.0028 -0.0075 -0.0965 54 N12 2px 0.0182 -0.7063 -0.0148 0.4609 0.7354 -0.0430 0.4751 0.3032 0.1304 -1.4177 55 N12 2py -0.2570 0.1128 -0.0648 -0.2264 0.0219 -0.0244 -0.0368 0.0188 0.0002 0.0029 56 N12 2py -0.7859 0.3436 -0.0839 -0.9775 0.1085 0.0023 0.4818 0.3883 -0.0245 -0.1120 57 N12 2pz 0.1024 -0.0334 0.1486 0.1393 -0.1393 0.0920 0.0178 -0.0111 -0.1074 0.0509 58 N12 2pz 0.2707 -0.1067 0.2702 0.6422 -0.7251 0.6039 0.8598 0.1200 -0.6648 0.8182 59 N3 2py -0.0754 -0.1769 -0.0095 -0.0403 0.1371 0.0890 -0.0446 -0.0026 0.0190 0.0845 60 N3 2py -0.2063 -0.5323 -0.1941 -0.1262 0.4880 0.4654 -0.1818 -0.1059 -0.0717 1.1761 61 N45 1s 0.0136 0.0030 -0.0474 -0.0235 -0.0183 0.0772 -0.0047 0.0251 -0.0136 -0.0167 62 N45 2px 0.0157 0.0786 0.0208 0.0264 0.1099 0.0316 0.0752 -0.0955 0.0250 0.0220 63 N45 2px -0.2026 0.2683 -0.0021 0.4044 0.2456 -0.0101 0.7420 -1.1352 0.4277 0.5430 64 N45 2py 0.0437 -0.0266 -0.0759 0.0018 -0.0462 -0.0654 -0.0157 0.0151 -0.0040 0.0156 65 N45 2py -0.0056 -0.1277 -0.2026 0.2384 -0.1330 -0.7672 0.0695 -0.0171 0.0296 0.2838 66 N45 2pz 0.0897 0.0268 -0.1963 0.0063 -0.0082 -0.0027 0.0398 0.0163 0.0787 0.0295 67 N45 2pz 0.2919 0.0670 -1.2448 0.0788 -0.5411 0.7688 0.2842 -0.3519 0.4682 0.2738 68 N6 2py 0.0148 0.0569 -0.0333 0.0707 0.0364 0.0131 -0.0652 0.0797 -0.0021 -0.0153 69 N6 2py 0.1644 0.2678 -0.0188 0.1861 0.3603 -0.0669 -0.5796 0.9318 -0.2900 -0.3386 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2771 0.3545 0.7226 0.7889 0.8712 0.9995 1.1229 1.2026 1.2144 1.2308 1 FE1 2py -0.0020 -0.0182 0.0054 0.0169 0.0089 -0.0015 0.0022 0.0062 0.0026 -0.0019 2 FE1 2py -0.0149 -0.1337 0.0400 0.1266 0.0665 -0.0113 0.0168 0.0468 0.0201 -0.0147 3 FE1 2py 0.0001 -0.1387 -0.0185 -0.0727 -0.0214 0.0088 -0.0077 -0.0258 -0.0213 0.0128 4 FE1 2py -0.8446 2.2983 0.3392 0.2539 -0.1569 -0.1733 0.1895 -0.2982 0.2490 -0.0558 5 FE1 2py 0.3435 1.1958 -0.3906 -0.5314 -0.2893 0.2182 -0.0939 0.2856 -0.3128 0.0896 6 FE1 3d2- 0.0392 0.0120 -0.0524 -0.0109 -0.0876 0.4627 0.1966 -0.0814 0.1086 -0.0392 7 FE1 3d2- 0.0333 0.0193 0.1224 0.1762 0.2435 -0.9858 -0.4421 0.1487 -0.2139 0.0781 8 FE1 3d2- -0.9137 -0.7785 0.2185 -0.2199 -0.4234 1.2332 0.4803 0.0600 -0.2320 0.1133 9 FE1 3d1- 0.0369 0.0096 -0.0387 -0.1937 0.0635 -0.2797 -0.0158 -0.1741 0.2071 -0.0805 10 FE1 3d1- 0.0239 0.0511 0.1295 0.5818 -0.0328 0.5504 0.0091 0.3431 -0.4543 0.1789 11 FE1 3d1- 0.0405 -2.2554 -0.4547 -0.7805 -0.1355 -0.7210 -0.1693 0.0576 0.2297 -0.1450 12 FE1 4f3- -0.0002 -0.0002 -0.0003 -0.0004 -0.0003 -0.0002 0.0001 0.0000 0.0002 -0.0003 13 FE1 4f2- -0.0018 -0.0037 -0.0008 -0.0009 -0.0015 0.0015 -0.0010 -0.0005 -0.0019 0.0009 14 FE1 4f1- -0.0001 -0.0028 0.0005 -0.0025 0.0014 -0.0002 0.0014 0.0012 -0.0017 0.0005 15 FE2 2py -0.0137 0.0135 -0.0188 0.0054 0.0062 -0.0056 0.0025 0.0068 0.0009 -0.0012 16 FE2 2py -0.1018 0.1001 -0.1423 0.0411 0.0473 -0.0430 0.0194 0.0523 0.0072 -0.0092 17 FE2 2py -0.0665 0.0759 0.0917 -0.0277 -0.0329 0.0204 -0.0371 -0.0524 0.0080 0.0054 18 FE2 2py 0.6860 -2.1446 -0.3955 -0.1799 0.0769 0.1516 0.5241 -0.0047 0.0766 -0.0352 19 FE2 2py 1.0072 -0.8032 0.6733 0.0709 -0.3485 0.1142 -0.2776 -0.1112 -0.3078 0.0841 20 FE2 3d2- 0.0413 0.0185 0.0268 0.1171 -0.4188 -0.1994 0.2512 0.1169 -0.0117 -0.0170 21 FE2 3d2- 0.0173 -0.0153 -0.2060 -0.2063 1.0225 0.4518 -0.6056 -0.2925 0.0523 0.0388 22 FE2 3d2- -1.2385 0.0486 0.1248 -0.0041 -1.4927 -0.3578 0.1881 0.6248 0.3779 -0.2562 23 FE2 3d1- -0.0282 -0.0194 -0.1841 0.1220 -0.2612 0.0340 -0.3763 -0.1310 0.1757 -0.0493 24 FE2 3d1- -0.0376 0.0571 0.6113 -0.3346 0.5293 -0.0473 0.9157 0.3170 -0.4543 0.1274 25 FE2 3d1- 1.2324 -1.9050 -0.9524 0.2169 -0.6791 -0.2563 -0.2034 0.2803 0.5433 -0.2770 26 FE2 4f3- 0.0002 0.0001 -0.0005 -0.0001 -0.0002 -0.0002 -0.0002 0.0009 0.0017 0.0039 27 FE2 4f2- 0.0035 -0.0018 -0.0015 -0.0005 0.0019 -0.0010 0.0029 0.0026 0.0017 -0.0012 28 FE2 4f1- -0.0020 0.0024 0.0019 -0.0016 0.0000 -0.0017 -0.0026 -0.0016 0.0020 -0.0011 29 H23 1s -0.0195 -0.0058 -0.1303 0.2619 0.0730 0.0540 -0.6926 0.8583 -0.8683 0.1733 30 H23 1s -1.0515 -0.3931 0.1437 -0.3193 0.3510 -0.4038 1.8397 -1.7604 1.9610 -0.4621 31 O1 2py -0.0258 -0.0039 -0.0825 0.1714 -0.0989 0.1038 0.0315 -0.0019 -0.0526 -0.0354 32 O1 2py -0.0062 -0.0062 0.0815 -0.1826 0.0677 -0.0998 -0.0721 -0.0441 0.0322 0.0813 33 O1 2py 0.0718 -0.0204 -0.2077 0.2286 0.9421 -0.4403 -0.0668 -0.2576 0.1471 -0.2245 34 O1 3d2- -0.0119 -0.0059 -0.0126 0.0300 -0.0514 0.0393 -0.0003 0.0048 0.0090 -0.0063 35 O1 3d1- -0.0025 0.0092 -0.0220 -0.0062 -0.0275 -0.0500 -0.0120 0.0002 -0.0005 -0.0186 36 O23 1s -0.1134 -0.0521 -0.0178 0.0248 0.0048 0.0226 -0.2419 0.0542 -0.1070 0.0368 37 O23 1s 1.8044 0.6750 -0.2424 0.3598 0.1715 -0.0366 -0.1089 0.2016 -0.2788 0.0461 38 O23 2px -0.0042 -0.0070 0.1105 -0.2017 0.1166 -0.1295 -0.0197 0.0561 -0.1586 -0.0729 39 O23 2px -0.0015 0.0374 -0.0160 0.0632 -0.0752 0.0461 0.4058 0.0360 0.2475 0.0588 40 O23 2px -1.7089 -0.6560 0.1999 -0.2008 -0.7791 0.2503 0.8875 -0.3759 0.4920 -0.4581 41 O23 2py -0.0681 -0.0425 0.0315 -0.0211 0.0007 -0.0239 0.0345 0.1258 -0.2175 0.0982 42 O23 2py -0.0143 0.0274 0.1248 -0.2329 -0.0008 -0.1063 0.5545 -0.0772 0.2615 -0.1821 43 O23 2py -2.8054 -0.9416 -0.0465 0.0815 0.5701 -0.4650 1.3998 -1.0272 1.5599 -0.2369 44 O23 2pz -0.1070 0.2535 -0.0892 -0.0546 0.0443 0.1470 -0.1174 -0.1611 0.0871 -0.0326 45 O23 2pz -0.3046 0.8328 -0.0760 -0.0257 -0.0470 0.0022 -0.2924 -0.1804 0.3373 -0.0871 46 O23 2pz -0.4742 1.0854 -0.8098 -0.2889 -0.6893 -0.9762 -0.1058 0.3734 0.1865 -0.2068 47 O23 3d2- 0.0059 0.0033 -0.0316 0.0666 -0.0241 0.0401 -0.1140 0.1230 -0.0973 0.0219 48 O23 3d1- 0.0028 -0.0071 0.0239 0.0165 -0.0166 -0.0499 0.0669 0.0833 -0.0716 0.0378 49 O23 3d0 -0.0129 -0.0063 0.0074 -0.0186 0.0512 -0.0360 0.0046 -0.0641 0.0702 -0.0138 50 O23 3d1+ 0.0041 -0.0143 0.0387 0.0166 0.0211 0.0272 0.0524 0.0397 -0.0602 -0.0103 51 O23 3d2+ -0.0167 -0.0070 0.0041 -0.0046 -0.0432 0.0208 0.0651 -0.0636 0.0690 -0.0088 52 N12 1s 0.0421 0.0843 0.0443 0.1399 0.0565 -0.0181 0.0017 -0.0211 0.0269 -0.0086 53 N12 2px 0.0468 0.0289 -0.1518 -0.4580 -0.1746 -0.0848 -0.1095 0.2866 0.0646 0.2185 54 N12 2px 0.0724 -0.0185 0.1342 0.4906 0.2138 -0.3890 -0.0522 -0.2164 0.1154 -0.1703 55 N12 2py 0.0206 0.0663 -0.1831 -0.5526 -0.2686 0.0427 -0.0620 0.1648 -0.3039 -0.0475 56 N12 2py -0.4795 -0.1195 0.4592 1.1644 0.3192 -0.2323 0.0045 -0.1038 0.2140 0.0146 57 N12 2pz 0.0974 0.0979 -0.2182 -0.5065 -0.1766 0.1948 -0.0075 0.0234 -0.2531 0.1094 58 N12 2pz -0.2793 0.5821 0.4403 0.9857 0.3371 0.0316 0.0684 -0.1249 0.1636 -0.0359 59 N3 2py -0.0288 0.0161 0.0402 0.1181 0.0192 0.0868 0.0556 -0.1028 -0.0647 0.1822 60 N3 2py -0.3024 -0.0200 0.1166 0.1616 -0.0232 0.2253 0.0528 0.1005 -0.0669 -0.0526 61 N45 1s 0.0811 -0.0524 -0.1421 0.0344 0.0452 -0.0185 0.0280 0.0122 0.0143 -0.0041 62 N45 2px 0.0624 0.0216 0.4801 -0.1332 -0.0564 0.1677 -0.2652 0.3421 0.1149 -1.1210 63 N45 2px 0.0540 0.1618 -0.5048 0.0581 0.5367 0.0620 0.1268 -0.4531 -0.0901 0.9037 64 N45 2py 0.0619 -0.0455 0.5672 -0.1417 -0.1994 0.1992 -0.3270 0.0289 0.0958 0.4195 65 N45 2py -0.4670 -0.1226 -1.2327 0.2151 0.3886 0.0013 0.0685 -0.0735 0.1804 -0.3733 66 N45 2pz -0.1446 0.0319 -0.5444 0.0614 0.2239 -0.0037 0.3036 0.6308 0.2009 -0.2991 67 N45 2pz -0.0681 0.6041 1.1092 -0.1918 -0.1065 0.1110 -0.1472 -0.5068 -0.4569 0.3483 68 N6 2py -0.0174 -0.0314 -0.1330 0.0438 -0.0520 -0.0511 0.0613 -0.5136 -0.6312 -0.3269 69 N6 2py -0.2683 -0.1757 -0.1723 0.0544 -0.2674 -0.0502 -0.0747 0.5361 0.6129 0.1868 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2599 1.2654 1.2857 1.2960 1.3112 1.3196 1.3353 1.4291 1.4639 2.2216 1 FE1 2py 0.0000 -0.0004 -0.0064 -0.0018 -0.0003 0.0055 0.0048 0.0385 0.0041 -0.0442 2 FE1 2py -0.0002 -0.0031 -0.0492 -0.0136 -0.0019 0.0424 0.0366 0.2961 0.0312 -0.3507 3 FE1 2py 0.0053 0.0062 0.0474 0.0256 0.0019 -0.0590 -0.0127 -0.2602 0.0245 0.4348 4 FE1 2py -0.0360 -0.0343 -0.0523 -0.0542 0.0277 0.2640 -0.1355 0.5437 -1.1502 -0.9692 5 FE1 2py 0.0255 0.0531 0.0107 -0.3206 -0.1433 -0.2336 -0.1946 0.0790 0.1465 -0.2855 6 FE1 3d2- -0.1007 -0.0007 -0.2478 -0.0596 -0.0267 -0.0481 0.0658 0.0164 -0.0410 -0.0267 7 FE1 3d2- 0.2068 0.0018 0.6081 0.1857 0.0770 0.0862 -0.1467 -0.2579 0.1993 0.1164 8 FE1 3d2- 0.1460 -0.0794 -1.0020 0.3592 0.2428 0.3862 0.3880 0.3608 0.3220 0.1864 9 FE1 3d1- -0.2341 -0.0290 -0.1939 -0.2191 -0.0833 0.1130 0.0776 0.0563 0.0226 -0.0504 10 FE1 3d1- 0.4972 0.0743 0.4506 0.5452 0.1930 -0.3662 -0.1548 -0.4597 0.0830 0.2342 11 FE1 3d1- -0.3434 0.0164 0.3988 -0.5996 -0.3557 -0.1091 0.1321 0.0127 0.6885 0.2889 12 FE1 4f3- -0.0004 0.0088 0.0004 -0.0010 0.0016 0.0011 0.0007 -0.0002 0.0004 -0.0004 13 FE1 4f2- 0.0007 -0.0008 0.0034 -0.0003 0.0001 0.0047 -0.0012 -0.0116 0.0094 0.0105 14 FE1 4f1- 0.0006 0.0004 -0.0001 0.0006 0.0001 -0.0041 -0.0024 -0.0127 -0.0023 0.0105 15 FE2 2py -0.0014 0.0000 -0.0074 0.0012 0.0011 0.0061 0.0084 0.0450 0.0058 0.1158 16 FE2 2py -0.0108 -0.0002 -0.0571 0.0092 0.0086 0.0469 0.0654 0.3508 0.0455 0.9319 17 FE2 2py 0.0185 0.0039 0.0467 -0.0162 -0.0137 -0.0649 -0.0650 -0.3353 -0.0996 -1.1731 18 FE2 2py 0.0091 -0.0360 0.0928 0.0978 0.0640 0.2361 0.0963 0.4377 1.2791 1.2449 19 FE2 2py -0.3475 0.0099 -0.2204 0.0762 0.0229 -0.1312 0.1282 0.1756 -0.1014 0.3789 20 FE2 3d2- -0.0396 0.0062 -0.0298 -0.0463 -0.0354 -0.0438 0.0536 0.0101 0.0365 0.0611 21 FE2 3d2- 0.1386 -0.0132 0.0992 0.1117 0.0909 0.0898 -0.2016 -0.2059 -0.2403 -0.1585 22 FE2 3d2- -0.1527 -0.0548 0.1171 -0.6087 -0.3266 0.3634 0.3088 0.4358 -0.2445 -0.4841 23 FE2 3d1- -0.0079 0.0083 0.0573 0.0048 -0.0059 -0.0660 -0.0293 -0.0441 -0.0026 -0.0156 24 FE2 3d1- -0.0118 -0.0321 -0.1667 0.0264 0.0433 0.2682 0.1337 0.3877 0.2149 0.0548 25 FE2 3d1- -0.1460 -0.0216 0.4665 -0.2651 -0.1625 0.1245 0.0501 -0.0304 0.6772 0.3381 26 FE2 4f3- -0.0012 0.0089 0.0003 0.0003 -0.0004 0.0014 0.0000 -0.0001 0.0003 0.0010 27 FE2 4f2- 0.0003 0.0009 -0.0023 0.0006 -0.0007 -0.0057 0.0030 0.0112 0.0137 0.0131 28 FE2 4f1- -0.0034 0.0001 0.0000 -0.0008 -0.0008 -0.0042 -0.0009 -0.0146 -0.0017 -0.0021 29 H23 1s -0.3724 -0.0056 -0.7732 -0.5331 -0.2400 0.0844 0.4179 0.4283 0.0611 -0.1667 30 H23 1s 0.5851 -0.0646 1.5136 1.1525 0.6462 0.4739 -0.9279 1.2680 0.1283 -0.3343 31 O1 2py 0.0461 -0.6806 0.0604 -0.0825 0.1437 0.6644 -0.0314 -0.1407 -0.0010 -0.0079 32 O1 2py -0.0514 0.9407 -0.0498 0.0912 -0.2140 -1.0815 0.0505 0.1276 -0.0110 0.0180 33 O1 2py 0.0542 -0.5890 0.3772 0.2655 0.0434 0.1792 -0.4029 -0.5546 -0.0509 0.0132 34 O1 3d2- 0.0124 0.0216 0.0027 0.0241 -0.0092 -0.0734 -0.0019 -0.0064 -0.0059 -0.1581 35 O1 3d1- -0.0017 0.0022 0.0112 -0.0144 0.0051 0.0036 -0.0001 -0.0005 -0.0230 -0.4358 36 O23 1s 0.0384 0.0357 0.0638 0.0308 -0.0120 -0.1965 -0.0239 -0.1305 0.0071 0.2343 37 O23 1s -0.2687 0.0106 -0.2410 -0.1903 -0.0728 -0.0792 -0.0131 -0.3586 -0.0019 0.6012 38 O23 2px -0.1063 -0.8873 -0.1588 -0.1902 -0.0411 -0.9106 0.0884 -0.4836 -0.0692 0.1204 39 O23 2px -0.0657 1.1158 -0.0841 0.0875 0.0706 1.6198 -0.0071 1.2384 0.1709 -0.3074 40 O23 2px 0.2764 -0.9728 0.0671 0.2699 -0.1634 -0.0198 0.0688 0.6654 0.0671 -0.1505 41 O23 2py -0.2521 0.5077 -0.2525 -0.2478 -0.1669 0.3175 0.0182 -1.1787 -0.1232 0.1947 42 O23 2py 0.0045 -0.7277 -0.1213 0.0446 0.1271 -0.0931 0.1695 2.4845 0.2804 -0.4901 43 O23 2py 0.3382 0.4320 0.8992 0.6782 0.5671 0.6810 -0.5412 -0.0467 -0.0238 -0.2961 44 O23 2pz -0.1894 -0.0090 -0.0415 0.1325 0.0435 -0.0119 0.2272 -0.1737 1.3875 0.0333 45 O23 2pz 0.0994 -0.0044 -0.2118 -0.4837 -0.1628 0.0578 -0.4168 0.3270 -2.7168 -0.5201 46 O23 2pz -0.5647 0.0150 1.0058 -0.1839 -0.2635 -0.0651 0.4597 -0.2024 0.7916 -1.1431 47 O23 3d2- -0.0172 -0.0068 -0.0749 -0.0339 -0.0066 -0.0096 0.0466 0.1102 0.0098 0.0665 48 O23 3d1- 0.0471 0.0016 0.0672 0.0465 0.0055 -0.0067 -0.0073 -0.0301 0.1729 -0.5261 49 O23 3d0 0.0470 -0.0048 0.0991 0.0665 0.0363 0.0255 -0.0595 -0.0957 -0.0099 0.2902 50 O23 3d1+ 0.0380 0.0063 0.0282 0.0268 0.0296 -0.0113 0.0030 -0.0172 0.1237 0.0245 51 O23 3d2+ 0.0236 -0.0068 0.0497 0.0324 0.0217 -0.0860 -0.0234 -0.0695 -0.0130 -0.0927 52 N12 1s -0.0104 0.0016 -0.0038 0.0161 0.0037 -0.0171 0.0094 -0.0204 -0.0120 0.0022 53 N12 2px 0.1014 -0.1931 -0.4053 0.9607 -0.5229 0.1664 -0.1096 -0.0478 -0.0488 -0.0196 54 N12 2px -0.0636 0.2304 0.6514 -0.7416 0.3556 -0.3259 -0.0089 -0.0577 -0.1742 0.0000 55 N12 2py 0.1614 0.1037 -0.0809 -0.3025 0.6296 -0.0309 -0.7500 0.0639 0.1534 0.0108 56 N12 2py -0.0018 -0.0904 0.2750 0.5203 -0.4060 -0.0751 0.7061 -0.2560 -0.2051 0.0023 57 N12 2pz 0.1264 0.0152 0.7746 -0.2638 -0.3404 0.0611 0.7013 0.0298 -0.0626 0.0006 58 N12 2pz 0.0898 -0.0384 -0.6018 0.5322 0.4540 0.1327 -0.6267 -0.0694 -0.2842 -0.0735 59 N3 2py -0.0797 -0.0724 0.1788 -0.2751 -0.6663 -0.0182 -0.5683 0.0904 0.1378 0.0200 60 N3 2py 0.0926 0.0569 -0.3247 0.3602 0.5874 0.1453 0.5793 -0.0945 0.0321 0.0036 61 N45 1s 0.0142 0.0031 0.0090 0.0005 -0.0011 -0.0173 -0.0089 -0.0200 0.0056 -0.0013 62 N45 2px 0.1090 0.0443 0.0898 -0.0162 -0.2841 0.1109 -0.0779 -0.0153 0.0338 0.0430 63 N45 2px 0.0287 0.0550 -0.0804 0.2241 0.3611 -0.2892 -0.0140 -0.1363 0.1460 0.1306 64 N45 2py -0.8450 -0.0641 0.3091 0.1898 0.2672 0.0483 -0.0744 0.0873 -0.1005 0.0502 65 N45 2py 0.8963 0.0314 -0.2093 -0.1841 -0.2576 -0.1336 -0.0274 -0.2648 0.0982 -0.0681 66 N45 2pz -0.7278 -0.0074 0.4173 0.1672 0.0721 -0.0697 -0.1662 -0.0288 -0.0441 -0.0550 67 N45 2pz 0.5156 0.0307 -0.6174 -0.0702 -0.0300 -0.1052 0.1864 0.1002 -0.2832 -0.0396 68 N6 2py -0.2950 0.0267 0.0049 0.2870 -0.0192 -0.0020 -0.0292 0.0583 -0.0710 -0.0052 69 N6 2py 0.2496 -0.0065 0.0254 -0.4559 -0.0686 0.1329 0.0582 -0.0203 -0.0860 -0.1618 Orbital 51 52 53 Energy 2.2363 2.2503 2.2781 1 FE1 2py -0.0026 -0.0072 0.0009 2 FE1 2py -0.0213 -0.0570 0.0068 3 FE1 2py 0.0298 0.0641 -0.0053 4 FE1 2py -0.1508 0.0552 -0.0883 5 FE1 2py -0.0431 0.0145 -0.0199 6 FE1 3d2- -0.0161 0.0103 0.0065 7 FE1 3d2- 0.0627 -0.0512 -0.0090 8 FE1 3d2- 0.1062 -0.1039 -0.0113 9 FE1 3d1- 0.0227 -0.0357 -0.0079 10 FE1 3d1- -0.0239 0.0577 0.0322 11 FE1 3d1- 0.1338 -0.1559 0.0504 12 FE1 4f3- -0.0041 -0.0031 0.0050 13 FE1 4f2- 0.0072 -0.0080 0.0003 14 FE1 4f1- 0.0032 -0.0034 0.0016 15 FE2 2py 0.0103 -0.0004 0.0153 16 FE2 2py 0.0826 -0.0028 0.1233 17 FE2 2py -0.1016 -0.0018 -0.1568 18 FE2 2py 0.0455 0.1247 0.1498 19 FE2 2py 0.0084 0.0452 0.0402 20 FE2 3d2- -0.0082 0.0145 0.0056 21 FE2 3d2- 0.0382 -0.0637 -0.0135 22 FE2 3d2- 0.0609 -0.1458 -0.0515 23 FE2 3d1- -0.0241 0.0271 -0.0015 24 FE2 3d1- 0.0426 -0.0355 0.0013 25 FE2 3d1- -0.0587 0.1455 0.0493 26 FE2 4f3- -0.0049 -0.0035 -0.0046 27 FE2 4f2- -0.0060 0.0100 0.0010 28 FE2 4f1- 0.0025 -0.0045 0.0002 29 H23 1s 0.0084 -0.0140 -0.0320 30 H23 1s 0.2490 -0.3774 -0.0673 31 O1 2py 0.0085 0.0117 -0.0036 32 O1 2py 0.0135 -0.0365 0.0118 33 O1 2py -0.1527 0.0114 0.0049 34 O1 3d2- 0.7991 -0.1000 -0.0644 35 O1 3d1- 0.0014 -0.0069 0.5946 36 O23 1s -0.7650 1.1023 0.0443 37 O23 1s -1.1424 1.6749 0.1192 38 O23 2px 0.0369 -0.0205 0.0251 39 O23 2px -0.0238 0.0357 -0.0591 40 O23 2px -0.0097 -0.3471 -0.0238 41 O23 2py 0.0324 -0.0496 0.0378 42 O23 2py -0.0162 -0.0058 -0.0934 43 O23 2py 0.2464 -0.1806 -0.0669 44 O23 2pz 0.0086 -0.0057 0.0059 45 O23 2pz -0.0541 -0.0100 -0.0569 46 O23 2pz -0.0767 -0.0687 -0.0865 47 O23 3d2- -0.0798 -0.8918 0.0497 48 O23 3d1- -0.0613 -0.0624 -0.5813 49 O23 3d0 0.3521 -0.5280 0.0882 50 O23 3d1+ 0.0407 0.0506 0.9574 51 O23 3d2+ -0.6544 -0.7589 0.0094 52 N12 1s 0.0008 -0.0010 0.0002 53 N12 2px -0.0109 -0.0090 0.0290 54 N12 2px 0.0051 0.0453 -0.0417 55 N12 2py 0.0163 -0.0113 -0.0156 56 N12 2py -0.0313 0.0133 0.0277 57 N12 2pz 0.0163 -0.0259 0.0021 58 N12 2pz -0.0701 0.0990 -0.0235 59 N3 2py -0.0003 -0.0099 0.0216 60 N3 2py 0.0327 0.0036 -0.0497 61 N45 1s 0.0012 -0.0020 0.0002 62 N45 2px -0.0065 -0.0113 -0.0216 63 N45 2px 0.0164 0.0613 0.0663 64 N45 2py 0.0214 -0.0095 0.0259 65 N45 2py -0.0384 0.0042 -0.0424 66 N45 2pz -0.0206 0.0236 -0.0101 67 N45 2pz 0.0495 -0.0857 -0.0076 68 N6 2py -0.0046 -0.0103 -0.0158 69 N6 2py 0.0257 -0.0080 0.0087 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array of state 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1807 2udu20 udud 0.124708 0.015552 1829 u2du20 2du0 -0.051666 0.002669 1858 u2du20 udud -0.581363 0.337983 1860 u2du20 uudd -0.204144 0.041675 1869 u2du20 0du2 0.058615 0.003436 2062 2uud20 udud 0.071735 0.005146 2113 u2ud20 udud -0.335844 0.112791 2115 u2ud20 uudd -0.117974 0.013918 2470 uud220 udud 0.395484 0.156408 2472 uud220 uudd 0.138883 0.019288 3114 u2dudu d2u0 -0.143135 0.020488 3116 u2dudu u2d0 0.082634 0.006828 3289 u2uddu d2u0 -0.082544 0.006813 3534 uud2du d2u0 0.097329 0.009473 3536 uud2du u2d0 -0.056189 0.003157 4480 2uuu20 ddud -0.051115 0.002613 4502 u2uu20 ddud 0.238847 0.057048 4505 u2uu20 dudd 0.085273 0.007271 4506 u2uu20 uddd 0.194554 0.037851 4546 uuu220 ddud 0.141385 0.019990 4549 uuu220 dudd 0.050480 0.002548 4550 uuu220 uddd 0.115165 0.013263 4686 u22u0d udud 0.055921 0.003127 5120 u2duud d2u0 0.082649 0.006831 5124 u2duuu d2d0 -0.067493 0.004555 5732 uud2ud d2u0 -0.056299 0.003170 5936 u2uudd d2u0 0.067481 0.004554 5940 u2uudu d2d0 -0.055082 0.003034 7132 u2du02 udud 0.077151 0.005952 7744 uud202 udud -0.052515 0.002758 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 16855.2622486.66 Integral section 0.00 0.00 Orbital transfm. 17.06 17.15 3-part. density 1131.01 1133.70 Integral section 0.95 1.77 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 504 496 Cond nr: .56E+09 .17E+09 CPU sec: 1362.5 1297.5 2660.0 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .95E+06 .34E+05 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .16E+06 .11E+03 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 503 494 Cond nr: .11E+10 .15E+09 CPU sec: 1373.1 1278.2 2651.3 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .35E+07 .60E+06 CPU sec: 3.0 2.3 5.3 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .10E+03 1.1 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .10E+03 1.1 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .12E+07 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 31. 12. CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 6.2 1.1 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 6.2 1.1 CPU sec: 0.0 0.0 0.0 CPU Sum: 2738.9 2578.2 5317.1 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917316 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 -0.007770-0.052100-0.014618-0.169873-0.149213-0.074549-0.246614-0.754275-1.469013 0.012361 2 -0.008159-0.052278-0.014807-0.169914-0.149470-0.074768-0.247133-0.754616-1.471146 0.003272 3 -0.008158-0.052264-0.014806-0.169934-0.149429-0.074766-0.247124-0.754559-1.471040 0.000715 4 -0.008168-0.052250-0.014799-0.169958-0.149411-0.074764-0.247106-0.754533-1.470988 0.000607 5 -0.008168-0.052254-0.014801-0.169952-0.149421-0.074765-0.247110-0.754546-1.471017 0.000050 6 -0.008168-0.052255-0.014801-0.169950-0.149420-0.074764-0.247110-0.754545-1.471013 0.000012 7 -0.008168-0.052255-0.014801-0.169950-0.149421-0.074764-0.247110-0.754546-1.471014 0.000003 8 -0.008168-0.052255-0.014801-0.169950-0.149421-0.074764-0.247110-0.754546-1.471014 0.000001 9 -0.008168-0.052255-0.014801-0.169950-0.149421-0.074764-0.247110-0.754546-1.471014 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU -0.00282073 -0.00534680 -0.00816753 VJTIP -0.00957207 -0.00407222 -0.01364430 VJTIM -0.00694761 -0.03166277 -0.03861039 ATVX -0.01029350 -0.00450721 -0.01480070 AIVX -0.10423457 -0.06571583 -0.16995040 VJAIP -0.04194139 -0.03784852 -0.07978990 VJAIM -0.03575195 -0.03387877 -0.06963071 BVATP -0.01468360 -0.00546710 -0.02015070 BVATM -0.01771031 -0.03690328 -0.05461359 BJATP -0.07897109 -0.03669227 -0.11566336 BJATM -0.08341089 -0.04803573 -0.13144663 BJAIP -0.30872116 -0.18037240 -0.48909356 BJAIM -0.12661043 -0.13884167 -0.26545209 Summed: -0.84166930 -0.62934456 -1.47101385 Reference energy: -303.5132302658 E2 (Non-variational): -1.4710138543 Shift correction: -0.0266754378 E2 (Variational): -1.4976892921 Total energy: -305.0109195579 Residual norm: 0.0000000947 Reference weight: 0.73177 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.0895649888 One Inactive Excited: -0.4252279150 Two Inactive Excited: -0.9562209504 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 0.01482929 -0.00001526 0.00000150 0.00000000 VJTU 1 Mu1.0002 In1.007 0.05506718 -0.00003785 0.00001136 0.00000000 VJTU 1 Mu1.0003 In1.007 0.11552746 0.00002575 -0.00001538 0.00000000 VJTU 1 Mu1.0004 In1.007 0.15479802 -0.00016162 0.00013512 -0.00000002 VJTU 1 Mu1.0005 In1.007 0.18146992 -0.00003672 0.00003467 0.00000000 VJTU 1 Mu1.0006 In1.007 0.23220321 -0.00001342 0.00001832 0.00000000 VJTU 1 Mu1.0007 In1.007 0.23639569 -0.00001877 0.00001434 0.00000000 VJTU 1 Mu1.0008 In1.007 0.24869704 0.00000228 -0.00000085 0.00000000 VJTU 1 Mu1.0009 In1.007 0.26330933 -0.00001762 0.00000756 0.00000000 VJTU 1 Mu1.0010 In1.007 0.26961847 0.00003192 0.00001721 0.00000000 VJTU 1 Mu1.0011 In1.007 0.28346323 -0.00005308 0.00008198 0.00000000 VJTU 1 Mu1.0012 In1.007 0.28764342 0.00022461 -0.00024263 -0.00000005 VJTU 1 Mu1.0013 In1.007 0.29079742 0.00006545 -0.00006950 0.00000000 VJTU 1 Mu1.0014 In1.007 0.29293655 -0.00001331 0.00000244 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.00878030 0.00000916 0.00000053 0.00000000 VJTU 1 Mu1.0002 In1.008 0.03145759 -0.00003679 0.00000666 0.00000000 VJTU 1 Mu1.0003 In1.008 0.09191787 0.00000912 -0.00000521 0.00000000 VJTU 1 Mu1.0004 In1.008 0.13118843 -0.00013517 0.00011434 -0.00000002 VJTU 1 Mu1.0005 In1.008 0.15786033 -0.00003292 0.00003517 0.00000000 VJTU 1 Mu1.0006 In1.008 0.20859362 -0.00001596 0.00002346 0.00000000 VJTU 1 Mu1.0007 In1.008 0.21278610 -0.00003096 0.00003386 0.00000000 VJTU 1 Mu1.0008 In1.008 0.22508745 0.00002560 -0.00001396 0.00000000 VJTU 1 Mu1.0009 In1.008 0.23969974 0.00000393 -0.00000063 0.00000000 VJTU 1 Mu1.0010 In1.008 0.24600888 -0.00008123 0.00006237 -0.00000001 VJTU 1 Mu1.0011 In1.008 0.25985364 0.00001194 -0.00001705 0.00000000 VJTU 1 Mu1.0012 In1.008 0.26403383 0.00011348 -0.00009331 -0.00000001 VJTU 1 Mu1.0013 In1.008 0.26718783 0.00003440 -0.00000941 0.00000000 VJTU 1 Mu1.0014 In1.008 0.26932696 -0.00002628 0.00001349 0.00000000 VJTU 1 Mu1.0015 In1.008 0.27992853 -0.00002284 0.00002342 0.00000000 VJTU 1 Mu1.0016 In1.008 0.29383713 0.00004091 -0.00005972 0.00000000 VJTU 1 Mu1.0017 In1.008 0.29661985 0.00012330 -0.00024758 -0.00000003 VJTU 1 Mu1.0001 In1.009 -0.57037686 0.00005998 0.00006969 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.53013898 0.00022433 0.00026239 0.00000006 VJTU 1 Mu1.0003 In1.009 -0.46967870 -0.00013824 -0.00019355 0.00000003 VJTU 1 Mu1.0004 In1.009 -0.43040813 0.00080518 0.00103362 0.00000083 VJTU 1 Mu1.0005 In1.009 -0.40373623 0.00022375 0.00026796 0.00000006 VJTU 1 Mu1.0006 In1.009 -0.35300295 0.00001305 0.00008298 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.34881046 0.00003430 0.00021062 0.00000001 VJTU 1 Mu1.0008 In1.009 -0.33650911 -0.00006862 -0.00004332 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.32189682 0.00000050 -0.00000277 0.00000000 VJTU 1 Mu1.0010 In1.009 -0.31558768 0.00006238 0.00006797 0.00000000 VJTU 1 Mu1.0011 In1.009 -0.30174292 -0.00003808 -0.00009744 0.00000000 VJTU 1 Mu1.0012 In1.009 -0.29756273 -0.00055273 -0.00041849 0.00000023 VJTU 1 Mu1.0013 In1.009 -0.29440873 -0.00026887 -0.00041712 0.00000011 VJTU 1 Mu1.0014 In1.009 -0.29226960 0.00014706 0.00017693 0.00000003 VJTU 1 Mu1.0015 In1.009 -0.28166803 -0.00006054 -0.00005768 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.26775943 0.00002094 -0.00000066 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.26497671 -0.00011222 -0.00013516 0.00000002 VJTU 1 Mu1.0018 In1.009 -0.25617781 0.00005693 -0.00006600 0.00000000 VJTU 1 Mu1.0019 In1.009 -0.25232278 0.00009775 0.00010918 0.00000001 VJTU 1 Mu1.0020 In1.009 -0.24089019 0.00006099 0.00006828 0.00000000 VJTU 1 Mu1.0021 In1.009 -0.23800789 -0.00003049 0.00002852 0.00000000 VJTU 1 Mu1.0022 In1.009 -0.23524879 -0.00013591 0.00003394 0.00000000 VJTU 1 Mu1.0023 In1.009 -0.23478955 -0.00009114 0.00001943 0.00000000 VJTU 1 Mu1.0024 In1.009 -0.23148618 0.00000336 -0.00001705 0.00000000 VJTU 1 Mu1.0025 In1.009 -0.22901887 -0.00020414 0.00004971 -0.00000001 VJTU 1 Mu1.0026 In1.009 -0.22268055 0.00061462 0.00014582 0.00000009 VJTU 1 Mu1.0027 In1.009 -0.20542018 0.00002177 0.00003149 0.00000000 VJTU 1 Mu1.0028 In1.009 -0.20136208 -0.00041765 -0.00026213 0.00000011 VJTU 1 Mu1.0029 In1.009 -0.19673863 0.00004009 0.00005903 0.00000000 VJTU 1 Mu1.0030 In1.009 -0.19506782 -0.00002756 -0.00004299 0.00000000 VJTU 1 Mu1.0031 In1.009 -0.19172840 -0.00000303 -0.00000943 0.00000000 VJTU 1 Mu1.0032 In1.009 -0.18938928 -0.00007721 -0.00007898 0.00000001 VJTU 1 Mu1.0033 In1.009 -0.18552864 -0.00007296 -0.00005793 0.00000000 VJTU 1 Mu1.0034 In1.009 -0.18306230 -0.00004275 -0.00008365 0.00000000 VJTU 1 Mu1.0035 In1.009 -0.17336836 -0.00000270 0.00001440 0.00000000 VJTU 1 Mu1.0036 In1.009 -0.17250682 -0.00000262 -0.00000177 0.00000000 VJTU 1 Mu1.0037 In1.009 -0.15239399 -0.00002349 -0.00002925 0.00000000 VJTU 1 Mu1.0038 In1.009 -0.14959095 -0.00002162 -0.00002798 0.00000000 VJTU 1 Mu1.0039 In1.009 -0.14582934 0.00013632 0.00006998 0.00000001 VJTU 1 Mu1.0040 In1.009 -0.14573659 -0.00007004 -0.00005103 0.00000000 VJTU 1 Mu1.0041 In1.009 -0.14523463 -0.00003167 -0.00002655 0.00000000 VJTU 1 Mu1.0042 In1.009 -0.14297127 -0.00011369 -0.00013453 0.00000002 VJTU 1 Mu1.0043 In1.009 -0.14117054 0.00010364 0.00007773 0.00000001 VJTU 1 Mu1.0044 In1.009 -0.12450767 0.00006034 0.00002851 0.00000000 VJTU 1 Mu1.0045 In1.009 -0.12003594 -0.00008517 -0.00006631 0.00000001 VJTU 1 Mu1.0046 In1.009 -0.10164358 0.00005936 0.00003878 0.00000000 VJTU 1 Mu1.0047 In1.009 -0.10041459 0.00006513 0.00003845 0.00000000 VJTU 1 Mu1.0048 In1.009 -0.09689147 0.00020490 0.00010499 0.00000002 VJTU 1 Mu1.0049 In1.009 -0.09590291 0.00003393 0.00005270 0.00000000 VJTU 1 Mu1.0050 In1.009 -0.09509203 0.00002893 0.00003273 0.00000000 VJTU 1 Mu1.0051 In1.009 -0.08624934 -0.00011056 -0.00005971 0.00000001 VJTU 1 Mu1.0052 In1.009 -0.07929985 -0.00003541 -0.00000885 0.00000000 VJTU 1 Mu1.0053 In1.009 -0.07796814 0.00001337 0.00000782 0.00000000 VJTU 1 Mu1.0054 In1.009 -0.07565724 -0.00026446 -0.00011127 0.00000003 VJTU 1 Mu1.0055 In1.009 -0.07100650 0.00012446 0.00004479 0.00000001 VJTU 1 Mu1.0056 In1.009 -0.05764512 -0.00021715 -0.00007825 0.00000002 VJTU 1 Mu1.0057 In1.009 -0.04654312 0.00001202 -0.00000873 0.00000000 VJTU 1 Mu1.0058 In1.009 -0.04278324 -0.00015227 -0.00003548 0.00000001 VJTU 1 Mu1.0059 In1.009 -0.03984224 0.00005911 0.00000634 0.00000000 VJTU 1 Mu1.0060 In1.009 -0.03642051 -0.00010277 -0.00002326 0.00000000 VJTU 1 Mu1.0061 In1.009 -0.03038621 0.00005996 0.00001787 0.00000000 VJTU 1 Mu1.0062 In1.009 -0.02771737 0.00004750 0.00000652 0.00000000 VJTU 1 Mu1.0063 In1.009 -0.02598796 0.00005603 0.00001390 0.00000000 VJTU 1 Mu1.0064 In1.009 -0.02130562 -0.00003697 -0.00000380 0.00000000 VJTU 1 Mu1.0065 In1.009 -0.01981581 0.00018905 0.00002477 0.00000000 VJTU 1 Mu1.0066 In1.009 -0.01233748 -0.00011016 -0.00000734 0.00000000 VJTU 1 Mu1.0067 In1.009 -0.00929415 -0.00021289 -0.00001177 0.00000000 VJTU 1 Mu1.0068 In1.009 -0.00295046 0.00001904 -0.00000083 0.00000000 VJTU 1 Mu1.0069 In1.009 0.01083500 0.00012955 -0.00001182 0.00000000 VJTU 1 Mu1.0070 In1.009 0.01371873 0.00010666 -0.00000182 0.00000000 VJTU 1 Mu1.0071 In1.009 0.01580463 0.00025832 -0.00001944 -0.00000001 VJTU 1 Mu1.0072 In1.009 0.02064868 -0.00001410 0.00000908 0.00000000 VJTU 1 Mu1.0073 In1.009 0.02257557 0.00000906 0.00000130 0.00000000 VJTU 1 Mu1.0074 In1.009 0.02452475 0.00012802 -0.00001553 0.00000000 VJTU 1 Mu1.0075 In1.009 0.02770429 -0.00001941 0.00000285 0.00000000 VJTU 1 Mu1.0076 In1.009 0.02979022 0.00010739 -0.00001850 0.00000000 VJTU 1 Mu1.0077 In1.009 0.03243963 -0.00018194 0.00003175 -0.00000001 VJTU 1 Mu1.0078 In1.009 0.03572982 -0.00033089 0.00005619 -0.00000002 VJTU 1 Mu1.0079 In1.009 0.03711011 -0.00009223 0.00001332 0.00000000 VJTU 1 Mu1.0080 In1.009 0.03981446 -0.00030644 0.00002028 -0.00000001 VJTU 1 Mu1.0081 In1.009 0.04683458 -0.00003606 0.00000441 0.00000000 VJTU 1 Mu1.0082 In1.009 0.05120809 0.00019590 0.00000444 0.00000000 VJTU 1 Mu1.0083 In1.009 0.05542856 -0.00007785 0.00002074 0.00000000 VJTU 1 Mu1.0084 In1.009 0.06551371 -0.00012903 0.00006788 -0.00000001 VJTU 1 Mu1.0085 In1.009 0.06991723 0.00032392 -0.00014315 -0.00000005 VJTU 1 Mu1.0086 In1.009 0.07131333 -0.00014210 0.00010775 -0.00000002 VJTU 1 Mu1.0087 In1.009 0.07325941 -0.00002543 0.00000194 0.00000000 VJTU 1 Mu1.0088 In1.009 0.07596773 0.00019901 -0.00009068 -0.00000002 VJTU 1 Mu1.0089 In1.009 0.07792607 -0.00000437 -0.00000528 0.00000000 VJTU 1 Mu1.0090 In1.009 0.08838942 0.00003016 -0.00000510 0.00000000 VJTU 1 Mu1.0091 In1.009 0.09615940 -0.00009736 0.00006705 -0.00000001 VJTU 1 Mu1.0092 In1.009 0.09808104 0.00009098 -0.00005580 -0.00000001 VJTU 1 Mu1.0093 In1.009 0.10277035 0.00004456 -0.00003301 0.00000000 VJTU 1 Mu1.0094 In1.009 0.11124316 -0.00003646 0.00003363 0.00000000 VJTU 1 Mu1.0095 In1.009 0.12364126 -0.00011660 0.00009272 -0.00000001 VJTU 1 Mu1.0096 In1.009 0.12887094 -0.00003521 0.00002778 0.00000000 VJTU 1 Mu1.0097 In1.009 0.13016681 0.00001848 -0.00001551 0.00000000 VJTU 1 Mu1.0098 In1.009 0.14196906 0.00000252 -0.00002915 0.00000000 VJTU 1 Mu1.0099 In1.009 0.14662694 0.00015609 -0.00011649 -0.00000002 VJTU 1 Mu1.0100 In1.009 0.16284038 -0.00000717 0.00000383 0.00000000 VJTU 1 Mu1.0101 In1.009 0.16346680 -0.00000235 -0.00000561 0.00000000 VJTU 1 Mu1.0102 In1.009 0.16874168 -0.00000985 -0.00000752 0.00000000 VJTU 1 Mu1.0103 In1.009 0.17636521 0.00013423 -0.00013290 -0.00000002 VJTU 1 Mu1.0104 In1.009 0.17861669 -0.00000159 0.00001210 0.00000000 VJTU 1 Mu1.0105 In1.009 0.17981130 0.00005845 -0.00003097 0.00000000 VJTU 1 Mu1.0106 In1.009 0.18033570 -0.00008133 0.00008715 -0.00000001 VJTU 1 Mu1.0107 In1.009 0.18137265 -0.00001264 0.00001505 0.00000000 VJTU 1 Mu1.0108 In1.009 0.18580983 0.00005676 -0.00005576 0.00000000 VJTU 1 Mu1.0109 In1.009 0.18798292 -0.00010027 0.00009896 -0.00000001 VJTU 1 Mu1.0110 In1.009 0.19059494 0.00001911 -0.00000748 0.00000000 VJTU 1 Mu1.0111 In1.009 0.19153772 -0.00002229 0.00002392 0.00000000 VJTU 1 Mu1.0112 In1.009 0.19238885 0.00009021 -0.00011841 -0.00000001 VJTU 1 Mu1.0113 In1.009 0.19984687 0.00003488 -0.00004626 0.00000000 VJTU 1 Mu1.0114 In1.009 0.20302785 0.00006071 -0.00008068 0.00000000 VJTU 1 Mu1.0115 In1.009 0.20873139 0.00019524 -0.00014474 -0.00000003 VJTU 1 Mu1.0116 In1.009 0.21155297 0.00007112 -0.00006288 0.00000000 VJTU 1 Mu1.0117 In1.009 0.21942788 0.00005412 -0.00005318 0.00000000 VJTU 1 Mu1.0118 In1.009 0.22829436 -0.00007195 0.00005996 0.00000000 VJTU 1 Mu1.0119 In1.009 0.22882744 0.00007277 -0.00004891 0.00000000 VJTU 1 Mu1.0120 In1.009 0.23375508 -0.00006847 0.00010147 -0.00000001 VJTU 1 Mu1.0121 In1.009 0.23532151 -0.00002582 -0.00000799 0.00000000 VJTU 1 Mu1.0122 In1.009 0.23949492 0.00001941 -0.00000178 0.00000000 VJTU 1 Mu1.0123 In1.009 0.24019229 0.00003821 -0.00001350 0.00000000 VJTU 1 Mu1.0124 In1.009 0.24283363 -0.00001433 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VJTIP 2 Mu2.0007 In2.006 In1.010 0.05733664 -0.00033732 0.00010850 -0.00000004 VJTIP 2 Mu2.0008 In2.006 In1.010 0.13731041 0.00009529 -0.00006314 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.010 0.20005453 -0.00101980 0.00087768 -0.00000090 VJTIP 2 Mu2.0010 In2.006 In1.010 0.22047490 0.00043384 -0.00034185 -0.00000015 VJTIP 2 Mu2.0011 In2.006 In1.010 0.29708934 -0.00008187 -0.00023543 0.00000002 VJTIP 2 Mu2.0001 In2.006 In1.011 -0.43742297 -0.00002004 0.00005357 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.011 -0.38874286 0.00024895 0.00034330 0.00000009 VJTIP 2 Mu2.0003 In2.006 In1.011 -0.34424263 0.00029734 0.00026787 0.00000008 VJTIP 2 Mu2.0004 In2.006 In1.011 -0.29446495 0.00080568 0.00099807 0.00000080 VJTIP 2 Mu2.0005 In2.006 In1.011 -0.22815594 -0.00009310 -0.00010079 0.00000001 VJTIP 2 Mu2.0006 In2.006 In1.011 -0.17985336 0.00048297 0.00046796 0.00000023 VJTIP 2 Mu2.0007 In2.006 In1.011 0.04355171 0.00056605 -0.00014679 -0.00000008 VJTIP 2 Mu2.0008 In2.006 In1.011 0.12352548 -0.00013531 0.00008481 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.011 0.18626960 0.00058802 -0.00041465 -0.00000024 VJTIP 2 Mu2.0010 In2.006 In1.011 0.20668997 -0.00027218 0.00020638 -0.00000006 VJTIP 2 Mu2.0011 In2.006 In1.011 0.28330441 0.00009088 0.00011921 0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.012 -0.50657958 0.00008819 0.00015741 0.00000001 VJTIP 2 Mu2.0002 In2.006 In1.012 -0.45789948 -0.00036352 -0.00052007 0.00000019 VJTIP 2 Mu2.0003 In2.006 In1.012 -0.41339924 0.00022518 0.00025243 0.00000006 VJTIP 2 Mu2.0004 In2.006 In1.012 -0.36362156 0.00038131 0.00051601 0.00000020 VJTIP 2 Mu2.0005 In2.006 In1.012 -0.29731255 -0.00037671 -0.00043926 0.00000017 VJTIP 2 Mu2.0006 In2.006 In1.012 -0.24900997 0.00048654 0.00051671 0.00000025 VJTIP 2 Mu2.0007 In2.006 In1.012 -0.02560491 0.00017476 0.00003016 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.012 0.05436887 -0.00032687 0.00011164 -0.00000004 VJTIP 2 Mu2.0009 In2.006 In1.012 0.11711299 0.00120844 -0.00083972 -0.00000101 VJTIP 2 Mu2.0010 In2.006 In1.012 0.13753336 -0.00050355 0.00044565 -0.00000022 VJTIP 2 Mu2.0011 In2.006 In1.012 0.21414780 -0.00000088 -0.00005970 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.012 0.26039238 -0.00030578 0.00037927 -0.00000012 VJTIP 2 Mu2.0013 In2.006 In1.012 0.28456039 0.00266704 -0.00336874 -0.00000898 VJTIP 2 Mu2.0001 In2.006 In1.013 -0.51739584 0.00029861 0.00040028 0.00000012 VJTIP 2 Mu2.0002 In2.006 In1.013 -0.46871574 -0.00068059 -0.00099371 0.00000068 VJTIP 2 Mu2.0003 In2.006 In1.013 -0.42421550 -0.00008993 -0.00008640 0.00000001 VJTIP 2 Mu2.0004 In2.006 In1.013 -0.37443782 -0.00054126 -0.00068920 0.00000037 VJTIP 2 Mu2.0005 In2.006 In1.013 -0.30812881 0.00083142 0.00112263 0.00000093 VJTIP 2 Mu2.0006 In2.006 In1.013 -0.25982623 -0.00026592 -0.00029574 0.00000008 VJTIP 2 Mu2.0007 In2.006 In1.013 -0.03642117 -0.00024703 -0.00005886 0.00000001 VJTIP 2 Mu2.0008 In2.006 In1.013 0.04355261 -0.00014475 0.00004639 -0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.013 0.10629673 0.00132389 -0.00090598 -0.00000120 VJTIP 2 Mu2.0010 In2.006 In1.013 0.12671710 -0.00057948 0.00059537 -0.00000035 VJTIP 2 Mu2.0011 In2.006 In1.013 0.20333154 0.00008875 -0.00031100 -0.00000003 VJTIP 2 Mu2.0012 In2.006 In1.013 0.24957613 0.00052569 -0.00061617 -0.00000032 VJTIP 2 Mu2.0013 In2.006 In1.013 0.27374413 -0.00392863 0.00506228 -0.00001989 VJTIP 2 Mu2.0001 In2.006 In1.014 -0.54910048 0.00032294 0.00053362 0.00000017 VJTIP 2 Mu2.0002 In2.006 In1.014 -0.50042038 -0.00013124 -0.00021068 0.00000003 VJTIP 2 Mu2.0003 In2.006 In1.014 -0.45592014 0.00047164 0.00058479 0.00000028 VJTIP 2 Mu2.0004 In2.006 In1.014 -0.40614246 0.00094093 0.00130635 0.00000123 VJTIP 2 Mu2.0005 In2.006 In1.014 -0.33983345 0.00044819 0.00069046 0.00000031 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.29153087 0.00087123 0.00106316 0.00000093 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.06812581 0.00135362 0.00052709 0.00000071 VJTIP 2 Mu2.0008 In2.006 In1.014 0.01184797 0.00017184 -0.00000941 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 0.07459209 -0.00022817 0.00005101 -0.00000001 VJTIP 2 Mu2.0010 In2.006 In1.014 0.09501246 0.00009864 0.00011463 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.014 0.17162690 -0.00004484 -0.00003661 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.014 0.21787149 -0.00017975 0.00027061 -0.00000005 VJTIP 2 Mu2.0013 In2.006 In1.014 0.24203949 0.00163046 -0.00181854 -0.00000297 VJTIP 2 Mu2.0014 In2.006 In1.014 0.27325679 -0.00026567 -0.00008588 0.00000002 VJTIP 2 Mu2.0015 In2.006 In1.014 0.28286110 0.00010783 0.00000758 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.56063351 -0.00022723 -0.00030152 0.00000007 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.51195341 0.00010553 0.00009857 0.00000001 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.46745317 -0.00013042 -0.00018139 0.00000002 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.41767549 0.00036635 0.00041109 0.00000015 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.35136648 -0.00086484 -0.00124112 0.00000107 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.30306390 0.00038694 0.00037978 0.00000015 VJTIP 2 Mu2.0007 In2.006 In1.015 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Mu2.0005 In2.006 In1.016 -0.38089637 -0.00135597 -0.00188986 0.00000256 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.33259378 0.00053311 0.00053180 0.00000028 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.10918872 -0.00001943 0.00000486 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.016 -0.02921495 -0.00038047 -0.00006152 0.00000002 VJTIP 2 Mu2.0009 In2.006 In1.016 0.03352918 0.00071640 -0.00011572 -0.00000008 VJTIP 2 Mu2.0010 In2.006 In1.016 0.05394954 -0.00029100 0.00008719 -0.00000003 VJTIP 2 Mu2.0011 In2.006 In1.016 0.13056399 0.00000952 -0.00009947 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.016 0.17680857 -0.00038113 0.00029953 -0.00000011 VJTIP 2 Mu2.0013 In2.006 In1.016 0.20097658 0.00322371 -0.00363451 -0.00001172 VJTIP 2 Mu2.0014 In2.006 In1.016 0.23219388 -0.00043080 0.00035821 -0.00000015 VJTIP 2 Mu2.0015 In2.006 In1.016 0.24179819 0.00026214 -0.00027221 -0.00000007 VJTIP 2 Mu2.0016 In2.006 In1.016 0.29027638 -0.00003797 0.00000886 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.60292381 0.00018551 0.00026123 0.00000005 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.55424371 -0.00031582 -0.00028919 0.00000009 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.50974347 0.00063485 0.00079853 0.00000051 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.45996579 0.00058295 0.00081880 0.00000048 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.39365678 -0.00027538 -0.00033557 0.00000009 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.34535420 0.00072400 0.00096186 0.00000070 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.12194913 0.00105721 0.00069941 0.00000074 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.04197536 -0.00015245 -0.00004064 0.00000001 VJTIP 2 Mu2.0009 In2.006 In1.017 0.02076876 0.00050484 -0.00006516 -0.00000003 VJTIP 2 Mu2.0010 In2.006 In1.017 0.04118913 -0.00021518 0.00004521 -0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 0.11780357 -0.00000864 0.00018920 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 0.16404816 -0.00032834 0.00038367 -0.00000013 VJTIP 2 Mu2.0013 In2.006 In1.017 0.18821616 0.00295249 -0.00308367 -0.00000910 VJTIP 2 Mu2.0014 In2.006 In1.017 0.21943346 -0.00035498 0.00065575 -0.00000023 VJTIP 2 Mu2.0015 In2.006 In1.017 0.22903777 0.00027893 -0.00040722 -0.00000011 VJTIP 2 Mu2.0016 In2.006 In1.017 0.27751596 -0.00000385 0.00000152 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 0.23163413 -0.00034415 0.00043849 -0.00000015 VJTIP 2 Mu2.0002 In2.007 In1.007 0.28031424 0.00121650 -0.00168047 -0.00000204 VJTIP 2 Mu2.0001 In2.007 In1.008 0.20802454 0.00018159 -0.00021083 -0.00000004 VJTIP 2 Mu2.0002 In2.007 In1.008 0.25670465 -0.00053722 0.00071605 -0.00000038 VJTIP 2 Mu2.0001 In2.007 In1.009 -0.35357202 0.00015141 0.00018328 0.00000003 VJTIP 2 Mu2.0002 In2.007 In1.009 -0.30489191 -0.00081440 -0.00096700 0.00000079 VJTIP 2 Mu2.0003 In2.007 In1.009 -0.26039168 0.00000821 -0.00003326 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.009 -0.21061400 -0.00054499 -0.00059980 0.00000033 VJTIP 2 Mu2.0005 In2.007 In1.009 -0.14430499 0.00002255 0.00000635 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.009 -0.09600241 0.00032933 0.00018766 0.00000006 VJTIP 2 Mu2.0007 In2.007 In1.009 0.12740266 -0.00008795 -0.00000891 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.009 0.20737643 0.00041557 -0.00040153 -0.00000017 VJTIP 2 Mu2.0009 In2.007 In1.009 0.27012056 -0.00156024 0.00171099 -0.00000267 VJTIP 2 Mu2.0010 In2.007 In1.009 0.29054092 0.00064637 -0.00073892 -0.00000048 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.43130521 0.00029296 0.00034536 0.00000010 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.38262510 -0.00115419 -0.00152535 0.00000176 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.33812487 0.00001732 0.00000998 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.28834719 0.00059142 0.00076185 0.00000045 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.22203818 0.00019875 0.00022968 0.00000005 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.17373560 -0.00062140 -0.00051920 0.00000032 VJTIP 2 Mu2.0007 In2.007 In1.010 0.04966947 -0.00001898 0.00002228 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 0.12964324 0.00035249 -0.00023083 -0.00000008 VJTIP 2 Mu2.0009 In2.007 In1.010 0.19238737 -0.00119727 0.00098223 -0.00000118 VJTIP 2 Mu2.0010 In2.007 In1.010 0.21280773 0.00047968 -0.00035913 -0.00000017 VJTIP 2 Mu2.0011 In2.007 In1.010 0.28942217 0.00002764 -0.00035982 -0.00000001 VJTIP 2 Mu2.0001 In2.007 In1.011 -0.44509014 0.00008316 0.00011376 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.011 -0.39641003 -0.00015553 -0.00019127 0.00000003 VJTIP 2 Mu2.0003 In2.007 In1.011 -0.35190980 -0.00039051 -0.00050130 0.00000020 VJTIP 2 Mu2.0004 In2.007 In1.011 -0.30213212 -0.00161677 -0.00210334 0.00000340 VJTIP 2 Mu2.0005 In2.007 In1.011 -0.23582311 0.00001394 0.00001166 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.011 -0.18752053 -0.00028128 -0.00031762 0.00000009 VJTIP 2 Mu2.0007 In2.007 In1.011 0.03588454 -0.00057071 0.00011125 -0.00000006 VJTIP 2 Mu2.0008 In2.007 In1.011 0.11585831 -0.00006192 0.00005604 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 0.17860244 0.00063819 -0.00060680 -0.00000039 VJTIP 2 Mu2.0010 In2.007 In1.011 0.19902280 -0.00027840 0.00024240 -0.00000007 VJTIP 2 Mu2.0011 In2.007 In1.011 0.27563725 0.00003337 0.00008424 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.012 -0.51424675 0.00019681 0.00023726 0.00000005 VJTIP 2 Mu2.0002 In2.007 In1.012 -0.46556665 -0.00080906 -0.00112330 0.00000091 VJTIP 2 Mu2.0003 In2.007 In1.012 -0.42106641 -0.00026090 -0.00034563 0.00000009 VJTIP 2 Mu2.0004 In2.007 In1.012 -0.37128873 -0.00070829 -0.00098195 0.00000070 VJTIP 2 Mu2.0005 In2.007 In1.012 -0.30497972 0.00003474 0.00000030 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.012 -0.25667714 -0.00058847 -0.00065096 0.00000038 VJTIP 2 Mu2.0007 In2.007 In1.012 -0.03327208 -0.00051044 -0.00010743 0.00000005 VJTIP 2 Mu2.0008 In2.007 In1.012 0.04670170 -0.00019582 0.00007661 -0.00000002 VJTIP 2 Mu2.0009 In2.007 In1.012 0.10944582 0.00155650 -0.00119397 -0.00000186 VJTIP 2 Mu2.0010 In2.007 In1.012 0.12986619 -0.00065884 0.00061711 -0.00000041 VJTIP 2 Mu2.0011 In2.007 In1.012 0.20648063 0.00004361 -0.00014854 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.012 0.25272522 0.00014879 -0.00022516 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0.00003219 -0.00004542 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.013 0.26607696 -0.00002242 -0.00003466 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.013 0.29729426 0.00017486 0.00039699 0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.014 -0.55676765 -0.00012672 -0.00010035 0.00000001 VJTIP 2 Mu2.0002 In2.007 In1.014 -0.50808755 0.00005542 0.00006427 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.014 -0.46358731 -0.00108556 -0.00154344 0.00000168 VJTIP 2 Mu2.0004 In2.007 In1.014 -0.41380963 -0.00144180 -0.00202949 0.00000293 VJTIP 2 Mu2.0005 In2.007 In1.014 -0.34750062 -0.00050481 -0.00085120 0.00000043 VJTIP 2 Mu2.0006 In2.007 In1.014 -0.29919804 -0.00041402 -0.00041894 0.00000017 VJTIP 2 Mu2.0007 In2.007 In1.014 -0.07579297 -0.00142680 -0.00060345 0.00000086 VJTIP 2 Mu2.0008 In2.007 In1.014 0.00418080 0.00004361 -0.00000241 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.014 0.06692492 -0.00030740 0.00021097 -0.00000006 VJTIP 2 Mu2.0010 In2.007 In1.014 0.08734529 0.00011529 -0.00003381 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.014 0.16395973 0.00004619 -0.00030749 -0.00000001 VJTIP 2 Mu2.0012 In2.007 In1.014 0.21020432 0.00003154 -0.00052915 -0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.014 0.23437232 -0.00032585 0.00015847 -0.00000005 VJTIP 2 Mu2.0014 In2.007 In1.014 0.26558962 -0.00001475 0.00041415 -0.00000001 VJTIP 2 Mu2.0015 In2.007 In1.014 0.27519393 -0.00027117 0.00024508 -0.00000007 VJTIP 2 Mu2.0001 In2.007 In1.015 -0.56830068 0.00031035 0.00039543 0.00000012 VJTIP 2 Mu2.0002 In2.007 In1.015 -0.51962057 -0.00085013 -0.00111047 0.00000094 VJTIP 2 Mu2.0003 In2.007 In1.015 -0.47512034 -0.00044888 -0.00062456 0.00000028 VJTIP 2 Mu2.0004 In2.007 In1.015 -0.42534266 -0.00134805 -0.00181474 0.00000245 VJTIP 2 Mu2.0005 In2.007 In1.015 -0.35903365 0.00040191 0.00062404 0.00000025 VJTIP 2 Mu2.0006 In2.007 In1.015 -0.31073107 -0.00021803 -0.00021582 0.00000005 VJTIP 2 Mu2.0007 In2.007 In1.015 -0.08732600 0.00047618 0.00021264 0.00000010 VJTIP 2 Mu2.0008 In2.007 In1.015 -0.00735223 -0.00001443 -0.00000248 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.015 0.05539189 0.00051483 -0.00024240 -0.00000012 VJTIP 2 Mu2.0010 In2.007 In1.015 0.07581226 -0.00023358 0.00012649 -0.00000003 VJTIP 2 Mu2.0011 In2.007 In1.015 0.15242670 0.00003676 -0.00004698 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.015 0.19867129 0.00009839 0.00021710 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.015 0.22283929 -0.00036958 0.00056376 -0.00000021 VJTIP 2 Mu2.0014 In2.007 In1.015 0.25405659 0.00001743 -0.00004260 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.015 0.26366090 -0.00046290 0.00049136 -0.00000023 VJTIP 2 Mu2.0001 In2.007 In1.016 -0.59783057 0.00049826 0.00067627 0.00000034 VJTIP 2 Mu2.0002 In2.007 In1.016 -0.54915046 -0.00041064 -0.00056984 0.00000023 VJTIP 2 Mu2.0003 In2.007 In1.016 -0.50465022 0.00061231 0.00092340 0.00000057 VJTIP 2 Mu2.0004 In2.007 In1.016 -0.45487254 0.00013878 0.00025676 0.00000004 VJTIP 2 Mu2.0005 In2.007 In1.016 -0.38856354 0.00035813 0.00050483 0.00000018 VJTIP 2 Mu2.0006 In2.007 In1.016 -0.34026095 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In2.007 In1.017 -0.51741064 -0.00049645 -0.00078484 0.00000039 VJTIP 2 Mu2.0004 In2.007 In1.017 -0.46763296 -0.00076291 -0.00108786 0.00000083 VJTIP 2 Mu2.0005 In2.007 In1.017 -0.40132395 -0.00006520 -0.00010436 0.00000001 VJTIP 2 Mu2.0006 In2.007 In1.017 -0.35302137 -0.00101829 -0.00144751 0.00000147 VJTIP 2 Mu2.0007 In2.007 In1.017 -0.12961630 -0.00153712 -0.00104534 0.00000161 VJTIP 2 Mu2.0008 In2.007 In1.017 -0.04964253 0.00014552 0.00002906 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.017 0.01310160 0.00011565 -0.00002775 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.017 0.03352196 -0.00005203 0.00001304 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.017 0.11013640 0.00000484 0.00012799 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.017 0.15638099 0.00010211 -0.00044811 -0.00000005 VJTIP 2 Mu2.0013 In2.007 In1.017 0.18054899 -0.00112482 0.00104308 -0.00000117 VJTIP 2 Mu2.0014 In2.007 In1.017 0.21176629 0.00020161 -0.00076185 -0.00000015 VJTIP 2 Mu2.0015 In2.007 In1.017 0.22137061 0.00005258 0.00006848 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.017 0.26984880 -0.00020024 0.00027083 -0.00000005 VJTIP 2 Mu2.0001 In2.008 In1.007 0.19589578 -0.00018924 0.00021854 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.007 0.24457589 0.00073031 -0.00094789 -0.00000069 VJTIP 2 Mu2.0003 In2.008 In1.007 0.28907612 0.00010031 -0.00014002 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.008 0.17228619 0.00018975 -0.00020987 -0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.008 0.22096630 -0.00041246 0.00051334 -0.00000021 VJTIP 2 Mu2.0003 In2.008 In1.008 0.26546653 -0.00007936 0.00013186 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.009 -0.38931037 0.00003622 0.00003009 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.009 -0.34063026 -0.00038466 -0.00046828 0.00000018 VJTIP 2 Mu2.0003 In2.008 In1.009 -0.29613003 -0.00007638 -0.00009004 0.00000001 VJTIP 2 Mu2.0004 In2.008 In1.009 -0.24635235 -0.00014457 -0.00011139 0.00000002 VJTIP 2 Mu2.0005 In2.008 In1.009 -0.18004334 0.00018011 0.00021189 0.00000004 VJTIP 2 Mu2.0006 In2.008 In1.009 -0.13174076 0.00029914 0.00022753 0.00000007 VJTIP 2 Mu2.0007 In2.008 In1.009 0.09166431 -0.00003677 0.00001990 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.009 0.17163808 0.00009060 -0.00010819 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.009 0.23438220 -0.00047950 0.00062944 -0.00000030 VJTIP 2 Mu2.0010 In2.008 In1.009 0.25480257 0.00018495 -0.00018501 -0.00000003 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.46704356 0.00016667 0.00021500 0.00000004 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.41836346 -0.00064692 -0.00091286 0.00000059 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.37386322 -0.00005635 -0.00008769 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.32408554 -0.00004345 -0.00009000 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.25777653 -0.00021580 -0.00029166 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.20947395 -0.00004406 -0.00007566 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 0.01393111 -0.00015452 0.00001275 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 0.09390489 0.00011568 -0.00006010 -0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.010 0.15664901 -0.00068397 0.00052220 -0.00000036 VJTIP 2 Mu2.0010 In2.008 In1.010 0.17706938 0.00028555 -0.00025302 -0.00000007 VJTIP 2 Mu2.0011 In2.008 In1.010 0.25368382 -0.00004601 -0.00024087 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.010 0.29992841 -0.00007498 -0.00004315 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.011 -0.48082849 -0.00002568 -0.00004615 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.011 -0.43214838 0.00003351 0.00007237 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.011 -0.38764815 0.00014412 0.00022107 0.00000003 VJTIP 2 Mu2.0004 In2.008 In1.011 -0.33787047 -0.00010170 -0.00004280 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.011 -0.27156146 -0.00003946 -0.00004647 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.011 -0.22325888 0.00017332 0.00020144 0.00000003 VJTIP 2 Mu2.0007 In2.008 In1.011 0.00014619 0.00013080 -0.00000012 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.011 0.08011996 -0.00009089 0.00004316 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.011 0.14286408 0.00048731 -0.00034656 -0.00000017 VJTIP 2 Mu2.0010 In2.008 In1.011 0.16328445 -0.00021639 0.00022582 -0.00000005 VJTIP 2 Mu2.0011 In2.008 In1.011 0.23989889 0.00005771 0.00021274 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 0.28614348 0.00010296 0.00003969 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.012 -0.54998510 0.00002699 0.00001013 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.012 -0.50130500 -0.00032010 -0.00046635 0.00000015 VJTIP 2 Mu2.0003 In2.008 In1.012 -0.45680476 0.00024615 0.00038176 0.00000009 VJTIP 2 Mu2.0004 In2.008 In1.012 -0.40702708 0.00021854 0.00032014 0.00000007 VJTIP 2 Mu2.0005 In2.008 In1.012 -0.34071808 -0.00020562 -0.00030987 0.00000006 VJTIP 2 Mu2.0006 In2.008 In1.012 -0.29241549 0.00002724 0.00001936 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.012 -0.06901043 -0.00002134 -0.00000700 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.012 0.01096335 -0.00022781 0.00001667 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.012 0.07370747 0.00108373 -0.00051687 -0.00000056 VJTIP 2 Mu2.0010 In2.008 In1.012 0.09412784 -0.00045632 0.00029596 -0.00000014 VJTIP 2 Mu2.0011 In2.008 In1.012 0.17074228 0.00001797 -0.00003091 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 0.21698686 -0.00003018 0.00004561 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 0.24115487 0.00062140 -0.00074920 -0.00000047 VJTIP 2 Mu2.0014 In2.008 In1.012 0.27237217 0.00004080 -0.00009293 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.012 0.28197648 -0.00009601 0.00014632 -0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.56080136 0.00020193 0.00034573 0.00000007 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.51212126 -0.00048590 -0.00072725 0.00000035 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.46762102 0.00004684 0.00004456 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.41784334 -0.00000585 0.00003218 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.35153434 0.00029323 0.00045547 0.00000013 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.30323175 0.00012057 0.00013650 0.00000002 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.07982669 -0.00006251 -0.00003091 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 0.00014709 -0.00013534 0.00000014 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 0.06289121 0.00080366 -0.00032968 -0.00000026 VJTIP 2 Mu2.0010 In2.008 In1.013 0.08331158 -0.00035534 0.00023154 -0.00000008 VJTIP 2 Mu2.0011 In2.008 In1.013 0.15992602 0.00006086 -0.00018893 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.013 0.20617060 0.00015712 -0.00019888 -0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.013 0.23033861 -0.00094397 0.00111086 -0.00000105 VJTIP 2 Mu2.0014 In2.008 In1.013 0.26155591 0.00031181 -0.00051473 -0.00000016 VJTIP 2 Mu2.0015 In2.008 In1.013 0.27116022 -0.00017062 0.00025544 -0.00000004 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.59250600 0.00008015 0.00020468 0.00000002 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.54382590 -0.00020261 -0.00032026 0.00000006 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.49932566 0.00011847 0.00020030 0.00000002 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.44954798 0.00018270 0.00038185 0.00000007 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.38323897 0.00005345 0.00007199 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.33493639 -0.00000159 -0.00001215 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.11153133 0.00031402 0.00018659 0.00000006 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.03155755 0.00010493 0.00002015 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 0.03118657 -0.00025470 0.00005269 -0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 0.05160694 0.00011944 0.00003526 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 0.12822138 -0.00004617 0.00016844 -0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.014 0.17446596 -0.00006957 0.00025286 -0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.014 0.19863397 0.00038152 -0.00032883 -0.00000013 VJTIP 2 Mu2.0014 In2.008 In1.014 0.22985127 -0.00014373 0.00017975 -0.00000003 VJTIP 2 Mu2.0015 In2.008 In1.014 0.23945558 0.00002890 -0.00002160 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.014 0.28793377 -0.00040291 0.00056896 -0.00000023 VJTIP 2 Mu2.0001 In2.008 In1.015 -0.60403903 0.00005313 0.00001774 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.015 -0.55535893 -0.00046006 -0.00060103 0.00000028 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.51085869 0.00005978 0.00007739 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.46108101 0.00103206 0.00145760 0.00000150 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.39477200 -0.00017992 -0.00026453 0.00000005 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.34646942 -0.00000121 -0.00002174 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.12306436 -0.00018123 -0.00011781 0.00000002 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.04309058 -0.00011914 -0.00003180 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 0.01965354 0.00037123 -0.00004628 -0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.015 0.04007391 -0.00015737 0.00001400 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 0.11668835 -0.00001605 -0.00009367 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.015 0.16293294 -0.00002375 -0.00007524 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.015 0.18710094 0.00014061 -0.00019871 -0.00000003 VJTIP 2 Mu2.0014 In2.008 In1.015 0.21831824 0.00002669 -0.00006123 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.015 0.22792255 0.00002616 -0.00001218 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.015 0.27640074 -0.00071365 0.00077871 -0.00000056 VJTIP 2 Mu2.0001 In2.008 In1.016 -0.63356892 0.00015941 0.00020102 0.00000003 VJTIP 2 Mu2.0002 In2.008 In1.016 -0.58488881 -0.00021653 -0.00034593 0.00000007 VJTIP 2 Mu2.0003 In2.008 In1.016 -0.54038858 0.00005059 0.00005809 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.016 -0.49061089 -0.00110185 -0.00156965 0.00000173 VJTIP 2 Mu2.0005 In2.008 In1.016 -0.42430189 -0.00031723 -0.00046925 0.00000015 VJTIP 2 Mu2.0006 In2.008 In1.016 -0.37599930 -0.00014886 -0.00023540 0.00000004 VJTIP 2 Mu2.0007 In2.008 In1.016 -0.15259424 -0.00009569 -0.00006472 0.00000001 VJTIP 2 Mu2.0008 In2.008 In1.016 -0.07262047 -0.00017157 -0.00007636 0.00000001 VJTIP 2 Mu2.0009 In2.008 In1.016 -0.00987634 0.00062070 0.00003935 0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.016 0.01054402 -0.00027314 0.00002072 -0.00000001 VJTIP 2 Mu2.0011 In2.008 In1.016 0.08715847 0.00002321 -0.00004211 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.016 0.13340305 -0.00006220 0.00004258 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.016 0.15757106 0.00067851 -0.00066296 -0.00000045 VJTIP 2 Mu2.0014 In2.008 In1.016 0.18878836 -0.00001709 -0.00001411 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.016 0.19839267 0.00005270 -0.00005118 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.016 0.24687086 0.00051269 -0.00078289 -0.00000040 VJTIP 2 Mu2.0001 In2.008 In1.017 -0.64632933 0.00007955 0.00008781 0.00000001 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.59764923 -0.00021636 -0.00018187 0.00000004 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.55314899 0.00023384 0.00034817 0.00000008 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.50337131 -0.00060234 -0.00072335 0.00000044 VJTIP 2 Mu2.0005 In2.008 In1.017 -0.43706230 -0.00013866 -0.00021731 0.00000003 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.38875972 -0.00002386 -0.00001111 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.16535466 0.00019213 0.00016236 0.00000003 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.08538088 -0.00005269 -0.00002897 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.02263676 0.00033605 0.00004978 0.00000002 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.00221639 -0.00014402 -0.00000305 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 0.07439805 0.00002619 0.00013684 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 0.12064264 -0.00006030 0.00015455 -0.00000001 VJTIP 2 Mu2.0013 In2.008 In1.017 0.14481064 0.00066359 -0.00054689 -0.00000036 VJTIP 2 Mu2.0014 In2.008 In1.017 0.17602794 -0.00005845 0.00017315 -0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.017 0.18563225 0.00001345 -0.00004738 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 0.23411044 0.00029564 -0.00040493 -0.00000012 VJTIP 2 Mu2.0001 In2.009 In1.007 0.17395382 -0.00031136 0.00032721 -0.00000010 VJTIP 2 Mu2.0002 In2.009 In1.007 0.22263393 0.00117346 -0.00146379 -0.00000172 VJTIP 2 Mu2.0003 In2.009 In1.007 0.26713416 -0.00000526 0.00001820 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.008 0.15034423 0.00008085 -0.00006936 -0.00000001 VJTIP 2 Mu2.0002 In2.009 In1.008 0.19902434 -0.00008031 0.00008325 -0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.008 0.24352457 -0.00037663 0.00047930 -0.00000018 VJTIP 2 Mu2.0004 In2.009 In1.008 0.29330225 -0.00134932 0.00190290 -0.00000257 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.41125233 0.00025840 0.00033550 0.00000009 VJTIP 2 Mu2.0002 In2.009 In1.009 -0.36257223 -0.00074186 -0.00088002 0.00000065 VJTIP 2 Mu2.0003 In2.009 In1.009 -0.31807199 -0.00002353 -0.00002368 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.009 -0.26829431 0.00082688 0.00091134 0.00000075 VJTIP 2 Mu2.0005 In2.009 In1.009 -0.20198530 -0.00109142 -0.00113338 0.00000124 VJTIP 2 Mu2.0006 In2.009 In1.009 -0.15368272 -0.00037907 -0.00032968 0.00000012 VJTIP 2 Mu2.0007 In2.009 In1.009 0.06972234 -0.00037753 0.00017558 -0.00000007 VJTIP 2 Mu2.0008 In2.009 In1.009 0.14969612 0.00020727 -0.00018655 -0.00000004 VJTIP 2 Mu2.0009 In2.009 In1.009 0.21244024 -0.00125953 0.00140557 -0.00000177 VJTIP 2 Mu2.0010 In2.009 In1.009 0.23286061 0.00053352 -0.00063787 -0.00000034 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.48898552 0.00040129 0.00049346 0.00000020 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.44030542 -0.00091529 -0.00117679 0.00000108 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.39580518 -0.00020889 -0.00026446 0.00000006 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.34602750 -0.00041409 -0.00050067 0.00000021 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.27971850 0.00089621 0.00117610 0.00000105 VJTIP 2 Mu2.0006 In2.009 In1.010 -0.23141591 0.00025689 0.00031357 0.00000008 VJTIP 2 Mu2.0007 In2.009 In1.010 -0.00801085 0.00027120 0.00001501 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.010 0.07196293 0.00001680 -0.00000946 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.010 0.13470705 0.00010398 -0.00005904 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.010 0.15512742 -0.00008390 0.00005786 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.010 0.23174186 0.00005904 -0.00000870 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.010 0.27798644 0.00004452 -0.00007752 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.011 -0.50277045 0.00028132 0.00040329 0.00000011 VJTIP 2 Mu2.0002 In2.009 In1.011 -0.45409035 -0.00018349 -0.00028481 0.00000005 VJTIP 2 Mu2.0003 In2.009 In1.011 -0.40959011 0.00086811 0.00118215 0.00000103 VJTIP 2 Mu2.0004 In2.009 In1.011 -0.35981243 0.00128156 0.00166717 0.00000214 VJTIP 2 Mu2.0005 In2.009 In1.011 -0.29350342 0.00000627 0.00002729 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.011 -0.24520084 -0.00004845 -0.00006337 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.011 -0.02179578 0.00002455 0.00000156 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.011 0.05817800 -0.00012703 0.00004715 -0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.011 0.12092212 0.00054896 -0.00041328 -0.00000023 VJTIP 2 Mu2.0010 In2.009 In1.011 0.14134249 -0.00021877 0.00018137 -0.00000004 VJTIP 2 Mu2.0011 In2.009 In1.011 0.21795693 -0.00002846 -0.00000286 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.011 0.26420151 -0.00004665 0.00006925 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.011 0.28836952 0.00038725 -0.00053715 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-0.00019896 0.00023564 -0.00000005 VJTIP 2 Mu2.0014 In2.009 In1.012 0.25043021 0.00022975 -0.00030030 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.012 0.26003452 -0.00011635 0.00015407 -0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.58274333 -0.00047322 -0.00065506 0.00000031 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.53406322 -0.00062082 -0.00079819 0.00000050 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.48956298 -0.00016048 -0.00020696 0.00000003 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.43978530 -0.00084590 -0.00115621 0.00000098 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.37347630 -0.00119902 -0.00164098 0.00000197 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.32517371 -0.00048028 -0.00067795 0.00000033 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.10176865 -0.00046473 -0.00030388 0.00000014 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.02179488 -0.00015713 -0.00002344 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 0.04094925 0.00054897 -0.00015528 -0.00000009 VJTIP 2 Mu2.0010 In2.009 In1.013 0.06136961 -0.00021785 0.00008551 -0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.013 0.13798406 0.00003699 -0.00000176 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.013 0.18422864 -0.00006169 0.00007141 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.013 0.20839665 0.00057159 -0.00069343 -0.00000040 VJTIP 2 Mu2.0014 In2.009 In1.013 0.23961395 -0.00008148 0.00008998 -0.00000001 VJTIP 2 Mu2.0015 In2.009 In1.013 0.24921826 -0.00015228 0.00019594 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.013 0.29769645 -0.00022998 0.00029747 -0.00000007 VJTIP 2 Mu2.0001 In2.009 In1.014 -0.61444797 -0.00112384 -0.00154501 0.00000174 VJTIP 2 Mu2.0002 In2.009 In1.014 -0.56576786 -0.00054279 -0.00071969 0.00000039 VJTIP 2 Mu2.0003 In2.009 In1.014 -0.52126762 0.00155702 0.00221378 0.00000345 VJTIP 2 Mu2.0004 In2.009 In1.014 -0.47148994 0.00026459 0.00028523 0.00000008 VJTIP 2 Mu2.0005 In2.009 In1.014 -0.40518094 0.00061683 0.00090792 0.00000056 VJTIP 2 Mu2.0006 In2.009 In1.014 -0.35687835 -0.00016486 -0.00030603 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.014 -0.13347329 0.00018862 0.00015701 0.00000003 VJTIP 2 Mu2.0008 In2.009 In1.014 -0.05349952 0.00003502 0.00001653 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.014 0.00924461 -0.00045019 0.00003142 -0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.014 0.02966498 0.00023973 -0.00005797 -0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.014 0.10627942 -0.00001370 0.00001232 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.014 0.15252400 -0.00009088 0.00009555 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.014 0.17669201 0.00063659 -0.00074349 -0.00000047 VJTIP 2 Mu2.0014 In2.009 In1.014 0.20790931 -0.00032938 0.00039341 -0.00000013 VJTIP 2 Mu2.0015 In2.009 In1.014 0.21751362 -0.00014362 0.00016921 -0.00000002 VJTIP 2 Mu2.0016 In2.009 In1.014 0.26599181 -0.00001333 0.00002564 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.62598100 0.00125286 0.00173753 0.00000218 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.57730089 -0.00032931 -0.00036545 0.00000012 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.53280065 -0.00024451 -0.00035711 0.00000009 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.48302297 0.00080220 0.00106741 0.00000086 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.41671397 0.00021975 0.00030140 0.00000007 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.36841138 0.00017500 0.00029133 0.00000005 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.14500632 0.00008214 0.00006550 0.00000001 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.06503255 -0.00010126 -0.00004513 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.00228842 0.00075908 0.00001195 0.00000001 VJTIP 2 Mu2.0010 In2.009 In1.015 0.01813195 -0.00036728 0.00004709 -0.00000002 VJTIP 2 Mu2.0011 In2.009 In1.015 0.09474639 0.00002757 -0.00000681 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.015 0.14099097 0.00008800 -0.00008550 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.015 0.16515898 -0.00053582 0.00058357 -0.00000031 VJTIP 2 Mu2.0014 In2.009 In1.015 0.19637628 0.00024779 -0.00029137 -0.00000007 VJTIP 2 Mu2.0015 In2.009 In1.015 0.20598059 0.00009390 -0.00009499 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.015 0.25445878 0.00030826 -0.00036444 -0.00000011 VJTIP 2 Mu2.0001 In2.009 In1.016 -0.65551088 0.00118495 0.00161619 0.00000192 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.60683077 0.00002075 0.00009674 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.56233054 0.00020372 0.00023981 0.00000005 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.51255286 0.00072945 0.00097513 0.00000071 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.44624385 0.00113026 0.00159663 0.00000180 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.39794127 0.00045238 0.00066320 0.00000030 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.17453620 0.00045464 0.00044755 0.00000020 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.09456243 -0.00020901 -0.00012943 0.00000003 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.03181831 0.00128221 0.00028000 0.00000036 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.01139794 -0.00059311 -0.00004606 0.00000003 VJTIP 2 Mu2.0011 In2.009 In1.016 0.06521650 0.00001960 -0.00000155 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.016 0.11146109 0.00011365 -0.00009661 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.016 0.13562909 -0.00053163 0.00050554 -0.00000027 VJTIP 2 Mu2.0014 In2.009 In1.016 0.16684639 0.00025840 -0.00029422 -0.00000008 VJTIP 2 Mu2.0015 In2.009 In1.016 0.17645070 -0.00009417 0.00009750 -0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.016 0.22492889 0.00013545 -0.00014476 -0.00000002 VJTIP 2 Mu2.0001 In2.009 In1.017 -0.66827129 -0.00013105 -0.00019879 0.00000003 VJTIP 2 Mu2.0002 In2.009 In1.017 -0.61959119 -0.00059191 -0.00080300 0.00000048 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.57509095 0.00147343 0.00211295 0.00000311 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.52531327 0.00051923 0.00063523 0.00000033 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.45900427 0.00103168 0.00143831 0.00000148 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.41070168 0.00014949 0.00017739 0.00000003 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.18729662 0.00039662 0.00040982 0.00000016 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.10732284 -0.00014383 -0.00009275 0.00000001 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.04457872 0.00064247 0.00018428 0.00000012 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.02415835 -0.00026601 -0.00004057 0.00000001 VJTIP 2 Mu2.0011 In2.009 In1.017 0.05245609 0.00001110 -0.00001388 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 0.09870067 0.00000668 -0.00000546 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.017 0.12286868 0.00014355 -0.00012783 -0.00000002 VJTIP 2 Mu2.0014 In2.009 In1.017 0.15408598 -0.00008307 0.00009488 -0.00000001 VJTIP 2 Mu2.0015 In2.009 In1.017 0.16369029 -0.00020741 0.00019440 -0.00000004 VJTIP 2 Mu2.0016 In2.009 In1.017 0.21216848 0.00002526 -0.00001983 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.007 0.24601338 0.00005061 -0.00008740 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.008 0.22240378 0.00001565 -0.00003348 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.33919278 -0.00028411 -0.00031004 0.00000009 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.22682315 -0.00004261 -0.00002476 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.17721573 0.00000905 0.00003099 0.00000000 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.13427007 0.00001569 0.00000850 0.00000000 VJTIM 1 Mu1.0005 In1.010 In1.009 -0.08596052 -0.00011976 -0.00007055 0.00000001 VJTIM 1 Mu1.0006 In1.010 In1.009 0.09394621 -0.00002550 0.00000927 0.00000000 VJTIM 1 Mu1.0007 In1.010 In1.009 0.13433648 0.00053424 -0.00038492 -0.00000021 VJTIM 1 Mu1.0008 In1.010 In1.009 0.13596847 0.00037387 -0.00028102 -0.00000011 VJTIM 1 Mu1.0009 In1.010 In1.009 0.14463367 -0.00025092 0.00020211 -0.00000005 VJTIM 1 Mu1.0001 In1.011 In1.007 0.23222845 -0.00004347 0.00004561 0.00000000 VJTIM 1 Mu1.0001 In1.011 In1.008 0.20861886 0.00013192 -0.00010777 -0.00000001 VJTIM 1 Mu1.0001 In1.011 In1.009 -0.35297771 -0.00024466 -0.00031304 0.00000008 VJTIM 1 Mu1.0002 In1.011 In1.009 -0.24060807 -0.00000817 0.00001433 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.19100066 -0.00003172 -0.00000084 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.14805500 -0.00009379 -0.00005540 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.09974544 0.00021703 0.00015641 0.00000003 VJTIM 1 Mu1.0006 In1.011 In1.009 0.08016128 -0.00025206 0.00012947 -0.00000003 VJTIM 1 Mu1.0007 In1.011 In1.009 0.12055155 -0.00022173 0.00015434 -0.00000003 VJTIM 1 Mu1.0008 In1.011 In1.009 0.12218354 -0.00069878 0.00046853 -0.00000033 VJTIM 1 Mu1.0009 In1.011 In1.009 0.13084874 -0.00054689 0.00039374 -0.00000022 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.43071090 0.00034071 0.00035971 0.00000012 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.31834127 -0.00000158 0.00002656 0.00000000 VJTIM 1 Mu1.0003 In1.011 In1.010 -0.26873385 -0.00005394 -0.00008089 0.00000000 VJTIM 1 Mu1.0004 In1.011 In1.010 -0.22578819 -0.00007006 -0.00008505 0.00000001 VJTIM 1 Mu1.0005 In1.011 In1.010 -0.17747864 0.00020872 0.00020457 0.00000004 VJTIM 1 Mu1.0006 In1.011 In1.010 0.00242809 0.00023053 -0.00000333 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.010 0.04281836 0.00000732 -0.00000004 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.010 0.04445035 0.00034258 -0.00008395 -0.00000003 VJTIM 1 Mu1.0009 In1.011 In1.010 0.05311555 0.00043554 -0.00014049 -0.00000006 VJTIM 1 Mu1.0010 In1.011 In1.010 0.29615465 -0.00042935 0.00054505 -0.00000023 VJTIM 1 Mu1.0001 In1.012 In1.007 0.16307183 0.00011023 -0.00009310 -0.00000001 VJTIM 1 Mu1.0002 In1.012 In1.007 0.27544146 -0.00007307 0.00006566 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 0.13946224 0.00005318 0.00000113 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 0.25183187 0.00007327 -0.00006362 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.42213432 -0.00017411 -0.00016025 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.009 -0.30976469 -0.00004268 -0.00000887 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.009 -0.26015728 0.00003014 0.00003893 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.009 -0.21721162 -0.00002913 -0.00001749 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.009 -0.16890206 0.00022506 0.00019487 0.00000004 VJTIM 1 Mu1.0006 In1.012 In1.009 0.01100467 -0.00009313 0.00000731 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.009 0.05139493 0.00019835 -0.00005857 -0.00000001 VJTIM 1 Mu1.0008 In1.012 In1.009 0.05302693 0.00000208 -0.00000060 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.009 0.06169212 -0.00040658 0.00014998 -0.00000006 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.49986751 0.00010226 0.00003475 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.38749788 -0.00001030 0.00001536 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.33789047 -0.00003966 -0.00002504 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.29494481 -0.00009218 -0.00011307 0.00000001 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.24663525 0.00009176 0.00012561 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.06672852 0.00004722 0.00002448 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.02633826 0.00116723 0.00017826 0.00000021 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.02470626 0.00062514 0.00009280 0.00000006 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.01604107 0.00000699 0.00000024 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.010 0.22699804 -0.00015606 0.00020313 -0.00000003 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.51365244 -0.00019246 -0.00016219 0.00000003 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.40128281 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In1.013 In1.008 0.24101562 -0.00005580 0.00006082 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 0.29062303 0.00020371 -0.00020117 -0.00000004 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.43295058 0.00097573 0.00118461 0.00000116 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.32058095 0.00001340 0.00002854 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.27097354 -0.00011315 -0.00015002 0.00000002 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.22802788 0.00008832 0.00009324 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.17971832 -0.00000241 -0.00002798 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.009 0.00018841 0.00011265 -0.00000016 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.009 0.04057867 0.00037825 -0.00008881 -0.00000003 VJTIM 1 Mu1.0008 In1.013 In1.009 0.04221067 0.00062968 -0.00016103 -0.00000010 VJTIM 1 Mu1.0009 In1.013 In1.009 0.05087586 0.00090001 -0.00027704 -0.00000025 VJTIM 1 Mu1.0010 In1.013 In1.009 0.29391497 -0.00006107 0.00004070 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.51068377 -0.00036731 -0.00032536 0.00000012 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.39831414 -0.00001617 -0.00002305 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.34870673 0.00009055 0.00012998 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.30576107 0.00000307 -0.00000823 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.25745151 0.00012825 0.00018355 0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.07754478 -0.00004515 -0.00003704 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.03715452 0.00166151 0.00033688 0.00000056 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.03552252 -0.00051129 -0.00010611 0.00000005 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.02685733 -0.00051943 -0.00008226 0.00000004 VJTIM 1 Mu1.0010 In1.013 In1.010 0.21618178 0.00013702 -0.00014137 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.52446870 0.00029600 0.00034834 0.00000010 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.41209907 0.00009984 0.00011856 0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.36249166 -0.00017132 -0.00022141 0.00000004 VJTIM 1 Mu1.0004 In1.013 In1.011 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0.00063407 0.00000039 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.35228559 0.00008701 0.00009763 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.30267818 -0.00024602 -0.00028871 0.00000007 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.25973252 -0.00001596 0.00004503 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.21142296 0.00026125 0.00024508 0.00000006 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.03151623 -0.00046552 -0.00008538 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.009 0.00887404 -0.00026096 0.00001203 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 0.01050603 -0.00046256 0.00002774 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 0.01917123 -0.00029926 0.00003924 -0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.009 0.26221033 -0.00044298 0.00062203 -0.00000028 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.54238841 -0.00052038 -0.00055591 0.00000029 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.43001878 -0.00002257 -0.00001894 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.38041137 0.00010810 0.00011879 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.33746571 -0.00000031 -0.00004376 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.28915615 -0.00003618 0.00001891 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.10924942 0.00030053 0.00017999 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.06885916 0.00227636 0.00088023 0.00000200 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.06722716 0.00077311 0.00029769 0.00000023 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.05856197 0.00001192 0.00000784 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 0.18447714 -0.00046715 0.00054901 -0.00000026 VJTIM 1 Mu1.0011 In1.014 In1.010 0.27109405 0.00170480 -0.00251239 -0.00000428 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.55617334 -0.00010316 -0.00015597 0.00000002 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.44380371 0.00018319 0.00022325 0.00000004 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.39419630 -0.00035250 -0.00041903 0.00000015 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.35125064 -0.00021077 -0.00016955 0.00000004 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.30294108 0.00021952 0.00016804 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.12303435 -0.00022013 -0.00014362 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.08264408 -0.00206328 -0.00093493 0.00000193 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.08101209 -0.00094729 -0.00042252 0.00000040 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.07234690 -0.00013618 -0.00006205 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.011 0.17069221 -0.00046738 0.00036011 -0.00000017 VJTIM 1 Mu1.0011 In1.014 In1.011 0.25730912 -0.00052556 0.00114181 -0.00000060 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.62532995 -0.00053467 -0.00050361 0.00000027 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.51296032 0.00007630 0.00006877 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.46335291 -0.00004626 -0.00005294 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.42040725 -0.00023367 -0.00027409 0.00000006 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.37209769 0.00007208 0.00007356 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.19219096 0.00020660 0.00018146 0.00000004 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.15180070 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0.00000004 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.27126555 -0.00004079 -0.00005607 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.22295599 -0.00004167 -0.00004421 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.04304926 0.00010811 0.00002412 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.00265899 0.00031520 0.00000455 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.00102700 0.00011851 0.00000057 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 0.00763820 -0.00075568 0.00003536 -0.00000003 VJTIM 1 Mu1.0010 In1.015 In1.009 0.25067730 0.00040413 -0.00050511 -0.00000020 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.55392144 0.00060102 0.00057476 0.00000035 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.44155181 0.00000086 0.00002548 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.39194440 -0.00015342 -0.00019584 0.00000003 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.34899874 -0.00005402 -0.00003162 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.30068918 -0.00043821 -0.00042683 0.00000019 VJTIM 1 Mu1.0006 In1.015 In1.010 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0.00017007 0.00000003 VJTIM 1 Mu1.0010 In1.015 In1.012 0.09000257 0.00032378 -0.00018405 -0.00000006 VJTIM 1 Mu1.0011 In1.015 In1.012 0.17661948 -0.00027555 0.00024331 -0.00000007 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.64767924 -0.00063242 -0.00062571 0.00000040 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.53530961 0.00006553 0.00008497 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.48570220 -0.00005893 -0.00003495 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.44275654 0.00019041 0.00021918 0.00000004 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.39444698 -0.00033969 -0.00037030 0.00000013 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.21454025 0.00008115 0.00008590 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.17414999 -0.00014911 -0.00007942 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.17251799 0.00019183 0.00020241 0.00000004 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.16385280 -0.00057371 -0.00050383 0.00000029 VJTIM 1 Mu1.0010 In1.015 In1.013 0.07918631 -0.00016959 0.00007970 -0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.013 0.16580322 0.00028245 -0.00019843 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.67938388 0.00050968 0.00049243 0.00000025 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.56701425 -0.00016597 -0.00016761 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.51740684 0.00032864 0.00037638 0.00000012 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.47446118 0.00062804 0.00060419 0.00000038 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.42615162 -0.00049184 -0.00054255 0.00000027 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.24624489 -0.00007215 -0.00008328 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.20585463 -0.00014487 -0.00010438 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.20422263 0.00081029 0.00074224 0.00000060 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.19555744 0.00003728 0.00004454 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.014 0.04748167 0.00044884 -0.00014141 -0.00000006 VJTIM 1 Mu1.0011 In1.015 In1.014 0.13409858 -0.00041027 0.00028055 -0.00000012 VJTIM 1 Mu1.0001 In1.016 In1.007 0.07948802 0.00022264 -0.00012110 -0.00000003 VJTIM 1 Mu1.0002 In1.016 In1.007 0.19185765 0.00002431 -0.00001630 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 0.24146506 -0.00009676 0.00009197 -0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 0.28441072 0.00005379 -0.00007019 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.008 0.05587843 0.00019958 -0.00003926 -0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.008 0.16824806 0.00004016 -0.00002979 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 0.21785547 -0.00016223 0.00014165 -0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.008 0.26080113 -0.00005204 0.00007101 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.50571813 -0.00077416 -0.00084165 0.00000065 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.39334850 -0.00003800 -0.00002517 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.34374109 0.00012738 0.00018337 0.00000002 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.30079543 -0.00007671 -0.00007547 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.25248587 0.00002617 0.00003335 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.07257915 -0.00019800 -0.00009413 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.03218888 0.00056532 0.00009573 0.00000005 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.03055688 -0.00048492 -0.00008751 0.00000004 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.02189169 -0.00079199 -0.00010392 0.00000008 VJTIM 1 Mu1.0010 In1.016 In1.009 0.22114741 0.00028579 -0.00036544 -0.00000010 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.58345132 0.00045919 0.00037704 0.00000017 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.47108169 0.00000432 0.00003201 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.42147428 -0.00010615 -0.00013399 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.37852862 -0.00012055 -0.00014074 0.00000002 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.33021906 0.00070388 0.00074412 0.00000052 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.15031234 0.00011490 0.00010809 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.10992207 -0.00124207 -0.00081228 0.00000101 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.10829007 -0.00094138 -0.00060149 0.00000057 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.09962488 0.00090761 0.00051395 0.00000047 VJTIM 1 Mu1.0010 In1.016 In1.010 0.14341422 -0.00046800 0.00040495 -0.00000019 VJTIM 1 Mu1.0011 In1.016 In1.010 0.23003113 0.00046361 -0.00054410 -0.00000025 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.59723625 -0.00034510 -0.00029726 0.00000010 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.48486662 -0.00007644 -0.00008015 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.43525921 0.00020925 0.00024121 0.00000005 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.39231355 0.00020997 0.00023738 0.00000005 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.34400399 -0.00043678 -0.00050108 0.00000022 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.16409727 -0.00026739 -0.00022322 0.00000006 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.12370700 0.00140152 0.00093097 0.00000130 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.12207500 0.00030351 0.00023406 0.00000007 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.11340981 -0.00083329 -0.00052591 0.00000044 VJTIM 1 Mu1.0010 In1.016 In1.011 0.12962929 0.00068554 -0.00053192 -0.00000036 VJTIM 1 Mu1.0011 In1.016 In1.011 0.21624620 -0.00065386 0.00074472 -0.00000049 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.66639287 0.00024540 0.00026963 0.00000007 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.55402324 0.00000288 0.00000110 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.50441582 -0.00003273 -0.00003536 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.46147016 0.00008633 0.00006148 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.41316060 0.00028947 0.00028559 0.00000008 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.23325388 0.00004050 0.00005015 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.19286361 -0.00037129 -0.00039843 0.00000015 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.19123162 -0.00055856 -0.00051540 0.00000029 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.18256642 0.00044845 0.00040193 0.00000018 VJTIM 1 Mu1.0010 In1.016 In1.012 0.06047268 0.00013999 -0.00005045 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.012 0.14708959 -0.00039054 0.00026886 -0.00000011 VJTIM 1 Mu1.0001 In1.016 In1.013 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VJTIM 1 Mu1.0003 In1.016 In1.014 -0.54693672 0.00022593 0.00025781 0.00000006 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.50399106 0.00000784 -0.00004536 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.45568150 0.00038681 0.00027786 0.00000011 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.27577478 -0.00029809 -0.00029752 0.00000009 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.23538451 -0.00182107 -0.00180493 0.00000329 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.23375251 -0.00042465 -0.00048754 0.00000021 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.22508732 0.00025449 0.00026015 0.00000007 VJTIM 1 Mu1.0010 In1.016 In1.014 0.01795178 0.00140189 -0.00016361 -0.00000023 VJTIM 1 Mu1.0011 In1.016 In1.014 0.10456869 -0.00101543 0.00057189 -0.00000058 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.72044680 -0.00059907 -0.00055301 0.00000033 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.60807716 0.00009884 0.00011394 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.55846975 0.00000719 0.00000491 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.51552409 0.00019581 0.00018881 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.46721453 0.00048181 0.00049252 0.00000024 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.28730781 0.00006895 0.00007934 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.24691754 -0.00043388 -0.00055181 0.00000024 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.24528554 -0.00116228 -0.00125186 0.00000146 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.23662035 -0.00004065 -0.00002586 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.015 0.00641875 -0.00061679 0.00002604 -0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.015 0.09303566 0.00017227 -0.00010632 -0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.015 0.29615482 0.00050603 -0.00050451 -0.00000026 VJTIM 1 Mu1.0001 In1.017 In1.007 0.06672761 0.00002919 -0.00001738 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.007 0.17909724 -0.00003038 0.00002289 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 0.22870465 -0.00001169 0.00001139 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 0.27165031 0.00004932 -0.00006532 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 0.04311802 -0.00005820 0.00001391 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 0.15548765 -0.00001023 0.00001285 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 0.20509506 0.00000008 -0.00000869 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.008 0.24804072 0.00000242 0.00002415 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.008 0.29635028 0.00001941 -0.00001801 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.51847855 -0.00002369 -0.00008437 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.40610892 0.00005261 0.00007223 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.35650150 -0.00010325 -0.00008638 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.31355584 -0.00009223 -0.00010349 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.26524629 0.00041624 0.00052324 0.00000022 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.08533956 -0.00062741 -0.00028335 0.00000018 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.04494929 -0.00016903 -0.00004693 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.04331730 -0.00101516 -0.00025186 0.00000026 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.03465210 -0.00042547 -0.00009478 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.009 0.20838700 -0.00022619 0.00027188 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.009 0.29500391 -0.00144746 0.00157801 -0.00000228 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.59621174 -0.00006622 -0.00012688 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.48384211 -0.00000847 0.00001144 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.43423470 0.00001699 0.00001088 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.39128904 -0.00011241 -0.00014604 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.34297948 0.00062310 0.00072121 0.00000045 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.16307275 0.00040284 0.00030192 0.00000012 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.12268248 -0.00051772 -0.00034768 0.00000018 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.12105049 -0.00021304 -0.00017320 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.11238529 0.00054433 0.00035108 0.00000019 VJTIM 1 Mu1.0010 In1.017 In1.010 0.13065381 -0.00072638 0.00060118 -0.00000044 VJTIM 1 Mu1.0011 In1.017 In1.010 0.21727072 0.00161136 -0.00197775 -0.00000319 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.60999667 -0.00026784 -0.00027138 0.00000007 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.49762704 0.00012502 0.00012341 0.00000002 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.44801962 -0.00008323 -0.00009550 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.40507396 -0.00005843 -0.00002759 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.35676441 -0.00020543 -0.00020663 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.17685768 -0.00032270 -0.00026475 0.00000009 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.13646741 0.00037319 0.00028063 0.00000010 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.13483542 -0.00034809 -0.00018075 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.12617022 -0.00056836 -0.00041305 0.00000023 VJTIM 1 Mu1.0010 In1.017 In1.011 0.11686888 0.00008581 -0.00009455 -0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.011 0.20348579 -0.00077051 0.00105643 -0.00000081 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.67915328 -0.00021660 -0.00017124 0.00000004 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.56678365 0.00006818 0.00003290 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.51717624 -0.00001881 -0.00002438 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.47423058 -0.00008913 -0.00010657 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.42592102 -0.00010116 -0.00006721 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.24601429 0.00028105 0.00025470 0.00000007 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.20562403 0.00092924 0.00084554 0.00000079 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.20399203 0.00024483 0.00025276 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.19532684 0.00005970 0.00005738 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 0.04771227 -0.00044140 0.00013739 -0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.012 0.13432918 0.00053361 -0.00038094 -0.00000020 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.68996954 0.00058964 0.00058193 0.00000034 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.57759991 -0.00020202 -0.00019522 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.52799250 0.00013006 0.00015118 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.48504684 -0.00010295 -0.00017054 0.00000002 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.43673728 0.00031169 0.00041342 0.00000013 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.25683055 -0.00048922 -0.00045986 0.00000022 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.21644029 0.00097458 0.00080978 0.00000079 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.21480829 -0.00003746 -0.00012894 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.20614310 0.00021972 0.00022375 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.013 0.03689601 0.00008070 -0.00001768 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.013 0.12351292 -0.00019920 0.00013604 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.72167418 0.00051459 0.00052165 0.00000027 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.60930455 -0.00018687 -0.00017075 0.00000003 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.55969714 0.00010983 0.00012815 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.51675148 -0.00005867 -0.00011731 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.46844192 -0.00007262 0.00005330 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.28853519 -0.00005808 -0.00008726 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.24814493 0.00228134 0.00224739 0.00000513 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.24651293 0.00050850 0.00053316 0.00000027 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.23784774 -0.00016521 -0.00017670 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.014 0.00519137 0.00097725 -0.00003224 -0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.014 0.09180828 -0.00056503 0.00019651 -0.00000011 VJTIM 1 Mu1.0012 In1.017 In1.014 0.29492743 -0.00026182 0.00030265 -0.00000008 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.73320721 -0.00068957 -0.00064733 0.00000045 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.62083758 0.00025137 0.00020972 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.57123017 -0.00013696 -0.00015703 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.52828451 -0.00013145 -0.00005792 0.00000001 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.47997495 -0.00027731 -0.00022885 0.00000006 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.30006822 0.00012705 0.00014894 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.25967796 -0.00046260 -0.00032532 0.00000015 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.25804596 0.00030889 0.00041172 0.00000013 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.24938077 -0.00059324 -0.00065395 0.00000039 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.00634166 -0.00078929 -0.00003277 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.015 0.08027525 0.00035714 -0.00012819 -0.00000005 VJTIM 1 Mu1.0012 In1.017 In1.015 0.28339440 0.00044166 -0.00046337 -0.00000020 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.76273709 -0.00058869 -0.00056466 0.00000033 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.65036746 0.00023297 0.00019579 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.60076005 -0.00013914 -0.00015231 0.00000002 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.55781439 -0.00023279 -0.00020702 0.00000005 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.50950483 0.00073295 0.00078886 0.00000058 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.32959811 0.00034415 0.00031402 0.00000011 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.28920784 -0.00206734 -0.00228434 0.00000472 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.28757584 -0.00173601 -0.00193524 0.00000336 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.27891065 0.00048867 0.00055086 0.00000027 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.03587155 -0.00118680 -0.00027403 0.00000033 VJTIM 1 Mu1.0011 In1.017 In1.016 0.05074536 0.00076599 -0.00021907 -0.00000017 VJTIM 1 Mu1.0012 In1.017 In1.016 0.25386452 0.00054286 -0.00053928 -0.00000029 VJTIM 1 Mu1.0001 In2.004 In2.003 0.22889711 0.00048708 -0.00049731 -0.00000024 VJTIM 1 Mu1.0001 In2.005 In2.003 0.15369030 -0.00063918 0.00051303 -0.00000033 VJTIM 1 Mu1.0002 In2.005 In2.003 0.26605993 -0.00002710 0.00002996 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.47102128 0.00429080 0.00481610 0.00002066 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.35865165 0.00014134 0.00015112 0.00000002 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.30904424 0.00003590 0.00008785 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.26609858 -0.00001039 -0.00000762 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.21778902 0.00003045 0.00005545 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.03788229 0.00004589 -0.00000012 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 0.00250797 -0.00014836 0.00000203 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 0.00413997 -0.00074329 0.00001768 -0.00000001 VJTIM 1 Mu1.0009 In2.005 In2.004 0.01280516 0.00018190 -0.00002025 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 0.25584427 -0.00023912 0.00017491 -0.00000004 VJTIM 1 Mu1.0001 In2.006 In2.003 0.10444261 -0.00156715 0.00091456 -0.00000143 VJTIM 1 Mu1.0002 In2.006 In2.003 0.21681224 -0.00014323 0.00013335 -0.00000002 VJTIM 1 Mu1.0003 In2.006 In2.003 0.26641965 0.00015276 -0.00015622 -0.00000002 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.52026897 0.00803141 0.00883824 0.00007098 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.40789934 0.00025147 0.00026778 0.00000007 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.35829193 0.00017972 0.00020168 0.00000004 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.31534627 0.00002287 0.00003287 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.26703671 -0.00013662 -0.00017660 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.08712999 0.00036129 0.00020927 0.00000008 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.04673972 -0.00033343 -0.00008031 0.00000003 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.04510772 0.00074622 0.00018928 0.00000014 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.03644253 0.00128676 0.00029829 0.00000038 VJTIM 1 Mu1.0010 In2.006 In2.004 0.20659657 -0.00060612 0.00045493 -0.00000028 VJTIM 1 Mu1.0011 In2.006 In2.004 0.29321348 0.00085504 -0.00085457 -0.00000073 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.59547578 0.00409845 0.00417234 0.00001710 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.48310615 0.00012135 0.00009320 0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.43349874 -0.00000440 0.00001619 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.005 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VJTIM 1 Mu1.0003 In2.007 In2.004 -0.36595910 0.00010156 0.00027411 0.00000003 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.32301344 -0.00007303 -0.00008694 0.00000001 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.27470388 0.00041705 0.00047797 0.00000020 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.09479715 -0.00005584 -0.00011568 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.05440689 -0.00013763 -0.00004385 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.05277489 -0.00401336 -0.00118198 0.00000474 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.04410970 0.00002481 -0.00004379 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.004 0.19892941 0.00018267 -0.00013780 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.004 0.28554632 -0.00178630 0.00189346 -0.00000338 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.60314295 0.00402005 0.00417047 0.00001677 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.49077332 0.00021309 0.00026297 0.00000006 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.44116590 0.00003138 -0.00005848 0.00000000 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.39822024 0.00014567 0.00016099 0.00000002 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.34991069 -0.00000919 -0.00003686 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.17000396 0.00017217 0.00001545 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.12961369 0.00014913 0.00009507 0.00000001 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.12798170 0.00078634 0.00050907 0.00000040 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.11931650 -0.00041356 -0.00029267 0.00000012 VJTIM 1 Mu1.0010 In2.007 In2.005 0.12372260 -0.00014712 0.00006083 -0.00000001 VJTIM 1 Mu1.0011 In2.007 In2.005 0.21033951 0.00002154 -0.00005138 0.00000000 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.65239064 0.00549955 0.00559969 0.00003080 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.54002101 0.00043791 0.00057759 0.00000025 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.49041360 -0.00014091 -0.00032330 0.00000005 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.44746794 0.00037132 0.00040934 0.00000015 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.39915838 -0.00011652 -0.00013444 0.00000002 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.21925165 0.00001579 -0.00001771 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.17886139 0.00038115 0.00030425 0.00000012 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.17722939 0.00105083 0.00088169 0.00000093 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.16856420 -0.00085981 -0.00075725 0.00000065 VJTIM 1 Mu1.0010 In2.007 In2.006 0.07447491 0.00020202 -0.00012779 -0.00000003 VJTIM 1 Mu1.0011 In2.007 In2.006 0.16109182 -0.00137201 0.00109573 -0.00000150 VJTIM 1 Mu1.0001 In2.008 In2.003 0.06103708 -0.00068883 0.00024641 -0.00000017 VJTIM 1 Mu1.0002 In2.008 In2.003 0.17340672 -0.00004761 0.00004163 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 0.22301413 0.00001700 -0.00002648 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.003 0.26595979 0.00000438 0.00000023 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.56367449 0.00346468 0.00382465 0.00001325 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.45130486 0.00008795 0.00012600 0.00000001 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.40169745 0.00016210 0.00014957 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.35875179 -0.00000937 0.00000189 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.31044223 -0.00002697 -0.00003361 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.004 -0.13053551 0.00027244 0.00015484 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.004 -0.09014524 -0.00009754 -0.00004084 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.004 -0.08851324 0.00061371 0.00028236 0.00000017 VJTIM 1 Mu1.0009 In2.008 In2.004 -0.07984805 -0.00017293 -0.00001256 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.004 0.16319105 -0.00022374 0.00013947 -0.00000003 VJTIM 1 Mu1.0011 In2.008 In2.004 0.24980796 0.00007899 -0.00004234 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.63888130 0.00282695 0.00287773 0.00000814 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.52651167 0.00007766 0.00004352 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.47690426 0.00005216 0.00013536 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.43395860 -0.00000417 -0.00001603 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.38564904 0.00000164 -0.00000975 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.20574231 0.00011233 0.00007840 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.16535205 -0.00002434 -0.00001704 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.16372005 -0.00062040 -0.00044733 0.00000028 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.15505486 0.00092775 0.00078983 0.00000073 VJTIM 1 Mu1.0010 In2.008 In2.005 0.08798425 -0.00016838 0.00006639 -0.00000001 VJTIM 1 Mu1.0011 In2.008 In2.005 0.17460116 0.00000037 0.00000785 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.68812899 0.00076931 0.00084312 0.00000065 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.57575936 0.00004133 0.00004167 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.52615195 0.00007944 0.00022444 0.00000002 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.48320629 0.00006933 0.00004772 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.43489673 0.00004122 0.00005476 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.25499001 0.00011015 0.00007379 0.00000001 VJTIM 1 Mu1.0007 In2.008 In2.006 -0.21459974 0.00006915 0.00005806 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.006 -0.21296774 -0.00071832 -0.00063288 0.00000045 VJTIM 1 Mu1.0009 In2.008 In2.006 -0.20430255 -0.00025233 -0.00019094 0.00000005 VJTIM 1 Mu1.0010 In2.008 In2.006 0.03873655 -0.00001322 -0.00000037 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.006 0.12535346 -0.00011090 0.00008319 -0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.69579616 -0.00262130 -0.00264239 0.00000693 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.58342653 -0.00028650 -0.00035658 0.00000010 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.53381912 -0.00005985 0.00013982 -0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.49087346 -0.00016887 -0.00013354 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.44256390 -0.00010639 -0.00013078 0.00000001 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.26265717 -0.00021240 -0.00017056 0.00000004 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.22226691 -0.00022336 -0.00019859 0.00000004 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.22063491 -0.00328228 -0.00303947 0.00000998 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.21196972 0.00114420 0.00101441 0.00000116 VJTIM 1 Mu1.0010 In2.008 In2.007 0.03106939 0.00003325 0.00000243 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.007 0.11768630 0.00036979 -0.00023354 -0.00000009 VJTIM 1 Mu1.0001 In2.009 In2.003 0.03909512 0.00081504 -0.00017735 -0.00000014 VJTIM 1 Mu1.0002 In2.009 In2.003 0.15146475 0.00008431 -0.00006168 -0.00000001 VJTIM 1 Mu1.0003 In2.009 In2.003 0.20107217 -0.00027938 0.00023503 -0.00000007 VJTIM 1 Mu1.0004 In2.009 In2.003 0.24401783 -0.00000913 0.00001291 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.003 0.29232738 0.00032278 -0.00032633 -0.00000011 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.58561646 -0.00295563 -0.00304053 0.00000899 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.47324683 -0.00017560 -0.00018880 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.42363941 0.00048594 0.00052405 0.00000025 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.38069375 0.00015244 0.00014940 0.00000002 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.33238419 -0.00055150 -0.00061777 0.00000034 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.15247747 0.00064876 0.00046106 0.00000030 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.11208720 0.00081257 0.00044527 0.00000036 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.11045521 0.00101536 0.00055900 0.00000057 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.10179001 -0.00049631 -0.00025098 0.00000012 VJTIM 1 Mu1.0010 In2.009 In2.004 0.14124909 0.00004283 -0.00003799 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.004 0.22786600 0.00207003 -0.00201591 -0.00000417 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.66082326 -0.00134468 -0.00130704 0.00000176 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.54845363 0.00001799 -0.00000037 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.49884622 -0.00000514 -0.00001244 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.45590056 -0.00010037 -0.00006495 0.00000001 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.40759100 -0.00000480 0.00000125 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.22768427 -0.00011510 -0.00012192 0.00000001 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.18729401 -0.00001599 -0.00001571 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.18566201 0.00003079 0.00002063 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.17699682 -0.00008224 -0.00007179 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 0.06604228 0.00006793 -0.00002637 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.005 0.15265920 -0.00029355 0.00025564 -0.00000008 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.71007096 -0.00252149 -0.00238442 0.00000601 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.59770132 0.00019827 0.00020979 0.00000004 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.54809391 -0.00038702 -0.00042112 0.00000016 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.50514825 -0.00073281 -0.00076454 0.00000056 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.45683869 0.00024560 0.00029778 0.00000007 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.27693197 0.00068887 0.00069968 0.00000048 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.23654170 -0.00060494 -0.00056412 0.00000034 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.23490970 -0.00065287 -0.00060263 0.00000039 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.22624451 0.00020637 0.00020242 0.00000004 VJTIM 1 Mu1.0010 In2.009 In2.006 0.01679459 -0.00076766 0.00007755 -0.00000006 VJTIM 1 Mu1.0011 In2.009 In2.006 0.10341150 0.00210102 -0.00115015 -0.00000242 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.71773813 0.00190233 0.00179995 0.00000342 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.60536849 -0.00029511 -0.00025479 0.00000008 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.55576108 0.00048201 0.00045333 0.00000022 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.51281542 0.00080635 0.00078389 0.00000063 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.46450586 -0.00032395 -0.00038212 0.00000012 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.28459914 -0.00030603 -0.00030700 0.00000009 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.24420887 0.00076890 0.00072153 0.00000055 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.24257687 0.00143065 0.00133353 0.00000191 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.23391168 -0.00045862 -0.00043290 0.00000020 VJTIM 1 Mu1.0010 In2.009 In2.007 0.00912742 0.00063481 -0.00003201 -0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.007 0.09574433 -0.00108068 0.00055611 -0.00000060 VJTIM 1 Mu1.0012 In2.009 In2.007 0.29886349 -0.00078276 0.00089181 -0.00000070 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.75347648 -0.00062860 -0.00057473 0.00000036 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.64110685 0.00008744 0.00002542 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.59149943 0.00009491 0.00014551 0.00000001 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.54855377 -0.00018912 -0.00015478 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.50024421 -0.00011932 -0.00012613 0.00000002 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.32033749 0.00015762 0.00015475 0.00000002 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.27994722 0.00003354 0.00004292 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.27831523 -0.00050853 -0.00047560 0.00000024 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.26965003 0.00010772 0.00010518 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.02661093 -0.00011623 -0.00002047 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 0.06000598 0.00046612 -0.00015076 -0.00000007 VJTIM 1 Mu1.0012 In2.009 In2.008 0.26312513 0.00037542 -0.00040369 -0.00000015 VJTIM 2 Mu2.0001 In2.001 In1.003 4.10437972 0.10406128 -0.02546206 -0.00264961 VJTIM 2 Mu2.0013 In2.001 In1.003 4.95622053 0.14640438 -0.02986032 -0.00437168 VJTIM 2 Mu2.0003 In2.001 In1.004 4.33754093 0.18200824 -0.04219322 -0.00767951 VJTIM 2 Mu2.0007 In2.002 In1.005 4.15731454 -0.13750509 0.03330323 -0.00457936 VJTIM 2 Mu2.0009 In2.002 In1.005 4.20563686 -0.10728053 0.02567756 -0.00275470 VJTIM 2 Mu2.0010 In2.002 In1.006 4.20641944 -0.11451683 0.02740698 -0.00313856 VJTIM 2 Mu2.0001 In2.003 In1.009 0.18239418 -0.00012964 0.00013802 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.010 0.10466099 -0.00008414 0.00006635 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.011 0.09087606 -0.00005772 0.00003112 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.012 0.02171945 0.00008180 -0.00001152 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 0.24708915 0.00004553 -0.00003940 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.25977527 -0.00030087 0.00028827 -0.00000009 VJTIM 2 Mu2.0004 In2.003 In1.012 0.29542685 -0.00003222 0.00002537 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 0.01090319 0.00010694 -0.00000834 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 0.23627289 -0.00014090 0.00012767 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.013 0.24895901 0.00012436 -0.00001748 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.28461060 0.00013741 -0.00014519 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.02080145 -0.00002753 -0.00000112 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 0.20456825 -0.00006038 0.00006140 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.21725437 -0.00185564 0.00183658 -0.00000341 VJTIM 2 Mu2.0004 In2.003 In1.014 0.25290596 0.00011173 -0.00010885 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.29851266 -0.00034128 0.00036190 -0.00000012 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.03233448 0.00003113 0.00000310 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 0.19303522 0.00012782 -0.00011357 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 0.20572134 0.00077206 -0.00079045 -0.00000061 VJTIM 2 Mu2.0004 In2.003 In1.015 0.24137293 -0.00016575 0.00015501 -0.00000003 VJTIM 2 Mu2.0005 In2.003 In1.015 0.28697963 -0.00001320 0.00000530 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.06186436 -0.00009511 -0.00004478 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 0.16350533 0.00003670 -0.00002773 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 0.17619145 -0.00020530 0.00019929 -0.00000004 VJTIM 2 Mu2.0004 In2.003 In1.016 0.21184304 -0.00006702 0.00004661 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.016 0.25744975 0.00000689 -0.00000950 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.07462478 -0.00009816 -0.00004374 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 0.15074492 0.00001122 -0.00000481 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 0.16343104 -0.00163651 0.00135979 -0.00000223 VJTIM 2 Mu2.0004 In2.003 In1.017 0.19908263 -0.00006243 0.00006618 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 0.24468933 -0.00018699 0.00019417 -0.00000004 VJTIM 2 Mu2.0006 In2.003 In1.017 0.29436236 -0.00015812 0.00016151 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.007 0.14288876 -0.00011366 0.00004550 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.008 0.11927917 0.00000146 0.00003605 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.44231739 0.00057855 0.00054860 0.00000032 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.21694770 0.00000383 0.00000195 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.20426158 0.00178994 0.00169994 0.00000304 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.16860999 0.00006490 0.00006125 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.12300328 0.00005280 0.00004483 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.07333026 -0.00015968 -0.00008107 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.009 0.09617053 -0.00004308 0.00002611 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 0.10492913 0.00003661 -0.00001567 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 0.14449285 -0.00048387 0.00039133 -0.00000019 VJTIM 2 Mu2.0010 In2.004 In1.009 0.14693124 0.00049078 -0.00039801 -0.00000020 VJTIM 2 Mu2.0011 In2.004 In1.009 0.15321121 0.00014201 -0.00010296 -0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.009 0.19525803 -0.00016677 0.00015722 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.52005059 -0.00012199 -0.00022779 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.29468089 0.00004035 0.00002479 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.28199477 -0.00167224 -0.00204582 0.00000342 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.24634318 0.00012749 0.00009176 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.20073647 -0.00005049 -0.00005509 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.15106345 -0.00012899 -0.00007491 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.010 0.01843733 -0.00018874 0.00002188 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 0.02719594 0.00032533 -0.00005237 -0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.010 0.06675966 -0.00030367 0.00011881 -0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.010 0.06919805 -0.00028144 0.00010346 -0.00000003 VJTIM 2 Mu2.0011 In2.004 In1.010 0.07547802 0.00079706 -0.00028812 -0.00000023 VJTIM 2 Mu2.0012 In2.004 In1.010 0.11752484 -0.00289142 0.00186802 -0.00000540 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.53383551 0.00076687 0.00083375 0.00000064 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.30846582 -0.00001143 -0.00003130 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.29577970 0.00396835 0.00454502 0.00001804 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.26012811 0.00001466 0.00007089 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.21452140 0.00012921 0.00016809 0.00000002 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.16484838 0.00017936 0.00013581 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.011 0.00465240 0.00021442 -0.00000606 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 0.01341101 0.00001233 -0.00000050 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 0.05297473 0.00065859 -0.00019432 -0.00000013 VJTIM 2 Mu2.0010 In2.004 In1.011 0.05541312 -0.00008151 0.00001703 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 0.06169309 0.00005273 -0.00005225 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 0.10373991 0.00189774 -0.00110130 -0.00000209 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.60299213 0.00010459 0.00002792 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.37762243 0.00000795 0.00000585 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.36493631 0.00138539 0.00140629 0.00000195 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.32928472 0.00012194 0.00010280 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.28367802 0.00004591 0.00006843 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.23400499 0.00039245 0.00036680 0.00000014 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.06450421 -0.00007606 -0.00002251 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.05574560 0.00016199 0.00004972 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.01618189 0.00057009 0.00005517 0.00000003 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.01374349 0.00006350 0.00000196 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.00746352 0.00040777 0.00001667 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 0.03458330 -0.00062609 0.00012867 -0.00000008 VJTIM 2 Mu2.0013 In2.004 In1.012 0.24884868 -0.00023883 0.00037506 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.61380839 -0.00034340 -0.00039461 0.00000014 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.38843869 -0.00003201 0.00002003 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.37575257 -0.00106987 -0.00116959 0.00000125 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.34010098 -0.00007040 -0.00015532 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.29449428 -0.00002303 -0.00002837 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.24482125 -0.00012236 -0.00013140 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.07532047 -0.00034606 -0.00014675 0.00000005 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.06656186 -0.00001275 -0.00004135 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.02699815 -0.00089251 -0.00014354 0.00000013 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.02455975 0.00232673 0.00032221 0.00000075 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.01827978 -0.00021274 -0.00003313 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.013 0.02376704 -0.00199408 0.00028244 -0.00000056 VJTIM 2 Mu2.0013 In2.004 In1.013 0.23803242 -0.00104195 0.00098285 -0.00000102 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.64551303 0.00153970 0.00151622 0.00000233 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.42014333 -0.00009093 -0.00002160 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.40745721 0.00740542 0.00840920 0.00006227 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.37180562 -0.00019986 -0.00026317 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.32619892 0.00023713 0.00031787 0.00000008 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.27652589 0.00061824 0.00060457 0.00000037 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.10702511 -0.00003953 -0.00000657 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.09826650 -0.00042312 -0.00024032 0.00000010 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.05870279 0.00088891 0.00029573 0.00000026 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.05626439 0.00229773 0.00070019 0.00000161 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.04998442 0.00028242 0.00006282 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.00793760 -0.00136764 -0.00006305 0.00000009 VJTIM 2 Mu2.0013 In2.004 In1.014 0.20632778 -0.00044595 0.00018693 -0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.65704606 -0.00069745 -0.00073293 0.00000051 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.43167636 0.00007587 0.00002139 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.41899024 -0.00305569 -0.00366642 0.00001120 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.38333865 0.00026373 0.00028816 0.00000008 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.33773195 -0.00016190 -0.00018126 0.00000003 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.28805892 0.00038473 0.00038165 0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.11855814 0.00020425 0.00011641 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.10979953 0.00045240 0.00026055 0.00000012 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.07023582 0.00090534 0.00038792 0.00000035 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.06779742 -0.00264509 -0.00099697 0.00000264 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.06151745 0.00007789 0.00002680 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.01947063 -0.00072651 -0.00007809 0.00000006 VJTIM 2 Mu2.0013 In2.004 In1.015 0.19479475 0.00061071 -0.00036113 -0.00000022 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.68657594 0.00035654 0.00022829 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.46120625 0.00006659 0.00002716 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.44852013 0.00137191 0.00144694 0.00000199 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.41286854 0.00023814 0.00021075 0.00000005 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.36726183 0.00010241 0.00011859 0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.31758880 -0.00064817 -0.00062148 0.00000040 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.14808802 0.00018523 0.00012099 0.00000002 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.13932942 0.00054245 0.00037402 0.00000020 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.09976570 -0.00097274 -0.00055814 0.00000054 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.09732731 0.00033536 0.00027043 0.00000009 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.09104734 0.00087953 0.00043685 0.00000038 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.04900051 -0.00198897 -0.00053063 0.00000106 VJTIM 2 Mu2.0013 In2.004 In1.016 0.16526486 0.00028474 -0.00010776 -0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.016 0.28631157 -0.00271056 0.00385902 -0.00001046 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.69933636 0.00154618 0.00142186 0.00000220 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.47396666 -0.00001505 -0.00003584 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.46128054 0.00719220 0.00819080 0.00005891 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.42562895 -0.00007679 0.00002477 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.38002224 0.00025121 0.00035885 0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.33034922 0.00003820 0.00000484 0.00000000 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.16084844 0.00002104 0.00002623 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.15208983 -0.00000465 0.00001719 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.11252611 0.00040920 0.00018225 0.00000007 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.11008772 0.00063560 0.00038711 0.00000025 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.10380775 0.00076365 0.00049098 0.00000037 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.06176093 0.00305923 0.00102963 0.00000315 VJTIM 2 Mu2.0013 In2.004 In1.017 0.15250445 -0.00024124 0.00022722 -0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.017 0.27355116 -0.00105006 0.00149181 -0.00000157 VJTIM 2 Mu2.0001 In2.005 In1.007 0.06768195 0.00012108 -0.00004130 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.007 0.29305165 -0.00005751 0.00005642 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 0.04407236 -0.00002839 -0.00000518 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 0.26944206 0.00005384 -0.00004453 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.28212818 -0.00000809 0.00012754 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.51752420 -0.00036514 -0.00048993 0.00000018 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.29215450 0.00005234 0.00005702 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.27946838 0.00133273 0.00136517 0.00000182 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.24381680 -0.00010281 -0.00012886 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.19821009 0.00005528 0.00002651 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.14853706 -0.00005258 -0.00004576 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.009 0.02096372 0.00009913 -0.00001226 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 0.02972233 0.00012557 -0.00002189 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 0.06928604 0.00029928 -0.00010978 -0.00000003 VJTIM 2 Mu2.0010 In2.005 In1.009 0.07172444 -0.00021488 0.00008379 -0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.009 0.07800440 -0.00020859 0.00010241 -0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.009 0.12005123 0.00003047 -0.00001952 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.59525739 0.00007770 0.00008062 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.36988770 0.00005975 0.00008898 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.35720158 -0.00135143 -0.00166280 0.00000225 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.32154999 -0.00019774 -0.00020440 0.00000004 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.27594328 -0.00003640 -0.00005243 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.22627025 0.00002194 0.00003527 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.05676947 0.00015262 0.00004939 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.04801087 -0.00018031 -0.00005212 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.00844715 0.00112164 0.00005263 0.00000006 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.00600876 0.00007341 0.00000236 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 0.00027121 -0.00046061 0.00000090 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 0.04231804 0.00026334 -0.00006042 -0.00000002 VJTIM 2 Mu2.0013 In2.005 In1.010 0.25658341 -0.00088221 0.00132298 -0.00000117 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.60904232 -0.00048122 -0.00053829 0.00000026 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.38367262 0.00001682 0.00003522 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.37098650 0.00266943 0.00309010 0.00000825 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.33533492 0.00004228 0.00001946 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.28972821 0.00005443 0.00002405 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.24005518 -0.00007002 -0.00009222 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.07055440 -0.00015715 -0.00006492 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.06179579 0.00000290 -0.00000023 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.02223208 -0.00055759 -0.00007130 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.01979369 -0.00021046 -0.00002225 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.01351372 0.00020787 0.00002057 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 0.02853311 -0.00015769 0.00002443 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 0.24279848 0.00046367 -0.00066636 -0.00000031 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.67819893 0.00030635 0.00022901 0.00000007 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.45282924 0.00003730 0.00004768 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.44014312 0.00081847 0.00095749 0.00000078 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.40449153 -0.00011090 -0.00012823 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.35888482 0.00003304 0.00000453 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.30921180 -0.00001278 -0.00000882 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.13971101 0.00023051 0.00013885 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.13095241 -0.00010780 -0.00009664 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.09138869 0.00034110 0.00015776 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.08895030 0.00001319 0.00001008 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.08267033 -0.00011372 -0.00006152 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.04062350 0.00010157 0.00002255 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 0.17364187 0.00041746 -0.00034475 -0.00000014 VJTIM 2 Mu2.0014 In2.005 In1.012 0.29468858 -0.00075694 0.00116598 -0.00000088 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.68901519 0.00059496 0.00052717 0.00000031 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.46364550 -0.00002068 -0.00005884 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.45095938 -0.00071242 -0.00104701 0.00000075 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.41530779 -0.00013666 -0.00012779 0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.36970108 -0.00007945 -0.00008643 0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.32002805 0.00004962 0.00008001 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.15052727 0.00074336 0.00050728 0.00000038 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.14176867 0.00009014 0.00002125 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.10220495 0.00079045 0.00041865 0.00000033 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.09976656 0.00001642 0.00000844 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.09348659 -0.00047544 -0.00027971 0.00000013 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.05143976 0.00019681 0.00005484 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 0.16282561 0.00062972 -0.00054422 -0.00000034 VJTIM 2 Mu2.0014 In2.005 In1.013 0.28387232 -0.00011255 0.00011766 -0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.72071983 -0.00114935 -0.00095311 0.00000110 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.49535014 -0.00010146 -0.00015821 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.48266402 0.00528478 0.00598865 0.00003165 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.44701243 -0.00001023 0.00001567 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.40140572 0.00019246 0.00017535 0.00000003 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.35173269 -0.00003886 -0.00004534 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.18223191 0.00031401 0.00026088 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.17347331 -0.00021934 -0.00020482 0.00000004 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.13390959 0.00028409 0.00016669 0.00000005 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.13147120 -0.00007100 -0.00004719 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.12519123 -0.00045058 -0.00033024 0.00000015 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.08314440 0.00003244 0.00001394 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 0.13112097 0.00000697 0.00002082 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 0.25216768 0.00088555 -0.00125053 -0.00000111 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.73225286 0.00060561 0.00050370 0.00000031 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.50688317 0.00011264 0.00016030 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.49419705 -0.00249721 -0.00286467 0.00000715 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.45854546 -0.00004952 -0.00006294 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.41293875 0.00003198 0.00000569 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.36326572 -0.00003605 -0.00007317 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.19376494 -0.00024305 -0.00020757 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.18500634 -0.00004879 -0.00003034 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.14544262 0.00006601 0.00002910 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.14300423 -0.00000736 0.00000598 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.13672426 -0.00014771 -0.00011712 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.09467743 0.00001075 0.00000515 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 0.11958794 -0.00006057 0.00005311 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 0.24063465 -0.00097957 0.00137385 -0.00000135 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.76178275 0.00004222 -0.00012629 -0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.53641305 0.00012125 0.00013465 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.52372693 0.00110744 0.00134041 0.00000148 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.48807534 0.00003449 0.00008306 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.44246864 -0.00013395 -0.00013811 0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.39279561 -0.00001484 -0.00002845 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.22329483 -0.00019396 -0.00016918 0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.21453622 -0.00030063 -0.00027895 0.00000008 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.17497251 0.00045154 0.00035248 0.00000016 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.17253411 -0.00022337 -0.00018808 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.16625414 -0.00045418 -0.00040930 0.00000019 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.12420732 0.00000006 -0.00000007 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 0.09005806 -0.00032994 0.00026028 -0.00000009 VJTIM 2 Mu2.0014 In2.005 In1.016 0.21110477 -0.00212609 0.00281254 -0.00000598 VJTIM 2 Mu2.0015 In2.005 In1.016 0.29888710 0.00062005 -0.00099027 -0.00000061 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.77454316 -0.00092720 -0.00088821 0.00000082 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.54917347 0.00002040 0.00003507 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.53648735 0.00558473 0.00631997 0.00003530 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.50083576 -0.00008514 -0.00017582 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.45522905 0.00006516 0.00004114 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.40555602 -0.00003065 -0.00003038 0.00000000 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.23605524 -0.00007470 -0.00008336 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.22729664 0.00004262 0.00002438 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.18773292 -0.00032509 -0.00025422 0.00000008 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.18529453 -0.00016616 -0.00014316 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.17901456 0.00052130 0.00047326 0.00000025 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.13696773 -0.00005771 -0.00004043 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 0.07729764 -0.00007801 0.00006863 -0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 0.19834435 -0.00073921 0.00097942 -0.00000072 VJTIM 2 Mu2.0015 In2.005 In1.017 0.28612668 -0.00017932 0.00020301 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.007 0.01843426 0.00003827 0.00001062 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 0.24380396 -0.00002637 0.00002292 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.25649008 -0.00030606 0.00028505 -0.00000009 VJTIM 2 Mu2.0004 In2.006 In1.007 0.29214166 0.00020539 -0.00021368 -0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.00517533 0.00009428 0.00000793 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 0.22019437 0.00017236 -0.00012545 -0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.008 0.23288048 -0.00048128 0.00062690 -0.00000030 VJTIM 2 Mu2.0004 In2.006 In1.008 0.26853207 -0.00017465 0.00017468 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.56677189 -0.00078205 -0.00082097 0.00000064 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.34140220 0.00011927 0.00010083 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.32871608 0.00174103 0.00208793 0.00000364 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.29306449 -0.00023232 -0.00024998 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.24745778 0.00010059 0.00010848 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.19778476 0.00016709 0.00021849 0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.02828397 0.00025763 0.00004378 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.01952537 0.00042798 0.00005097 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.009 0.02003835 0.00112460 -0.00013177 -0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.009 0.02247674 -0.00066347 0.00008459 -0.00000006 VJTIM 2 Mu2.0011 In2.006 In1.009 0.02875671 0.00053321 -0.00009688 -0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.009 0.07080354 0.00003624 -0.00001648 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 0.28506891 -0.00022936 0.00044877 -0.00000010 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.64450509 0.00092576 0.00098915 0.00000092 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.41913539 0.00007857 0.00010406 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.40644927 -0.00170684 -0.00200620 0.00000342 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.37079768 -0.00035441 -0.00032033 0.00000011 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.32519097 -0.00000849 -0.00003605 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.27551795 0.00001878 -0.00000915 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.10601717 0.00049650 0.00027705 0.00000014 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.09725856 -0.00027269 -0.00013915 0.00000004 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.05769484 0.00102792 0.00032696 0.00000034 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.05525645 0.00038635 0.00011539 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.04897648 -0.00030618 -0.00010217 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.00692966 0.00113668 0.00004651 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.010 0.20733572 -0.00219384 0.00266708 -0.00000585 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.65829001 -0.00148775 -0.00153865 0.00000229 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.43292032 0.00007680 0.00009745 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.42023420 0.00276110 0.00334503 0.00000924 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.38458261 0.00001214 -0.00004725 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.33897590 0.00007227 0.00007295 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.28930288 0.00000581 0.00005752 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.11980209 -0.00028234 -0.00018130 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.11104349 0.00023706 0.00013224 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.07147977 -0.00015701 -0.00006551 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.06904138 -0.00054474 -0.00019782 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.06276141 0.00043632 0.00017291 0.00000008 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.02071459 -0.00075238 -0.00009176 0.00000007 VJTIM 2 Mu2.0013 In2.006 In1.011 0.19355079 0.00129404 -0.00150535 -0.00000195 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.72744663 -0.00037001 -0.00030449 0.00000011 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.50207693 0.00010968 0.00008367 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.48939081 0.00061175 0.00061570 0.00000038 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.45373922 -0.00026384 -0.00025304 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.40813252 -0.00014778 -0.00015404 0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.35845949 -0.00020295 -0.00022734 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.18895871 0.00018063 0.00013705 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.18020010 -0.00026795 -0.00021769 0.00000006 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.14063639 0.00028556 0.00017773 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.13819799 -0.00006030 -0.00001662 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.13191802 -0.00005931 -0.00004506 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.08987120 0.00028212 0.00014302 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.012 0.12439418 0.00152854 -0.00088197 -0.00000135 VJTIM 2 Mu2.0014 In2.006 In1.012 0.24544089 0.00010382 0.00005922 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.73826289 0.00022001 0.00024926 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.51289319 -0.00012509 -0.00021353 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.50020707 -0.00026303 -0.00016894 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.46455548 -0.00015456 -0.00005343 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.41894878 -0.00000593 -0.00004702 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.36927575 -0.00002546 -0.00005003 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.19977497 0.00049172 0.00043517 0.00000021 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.19101636 0.00008129 0.00007924 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.15145265 0.00092091 0.00069887 0.00000064 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.14901425 -0.00060976 -0.00046138 0.00000028 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.14273428 0.00008322 0.00005357 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.10068746 0.00071177 0.00039961 0.00000028 VJTIM 2 Mu2.0013 In2.006 In1.013 0.11357792 0.00087281 -0.00045119 -0.00000039 VJTIM 2 Mu2.0014 In2.006 In1.013 0.23462463 0.00030940 -0.00027137 -0.00000008 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.76996753 -0.00375649 -0.00319250 0.00001199 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.54459783 -0.00021201 -0.00031623 0.00000007 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.53191171 0.00500308 0.00533425 0.00002669 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.49626012 0.00015147 0.00025098 0.00000004 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.45065342 0.00007549 0.00008682 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.40098039 -0.00047859 -0.00049552 0.00000024 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.23147961 -0.00084972 -0.00071838 0.00000061 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.22272100 -0.00035025 -0.00039808 0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.18315729 0.00013515 0.00004530 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.18071889 -0.00112238 -0.00096706 0.00000109 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.17443892 0.00020137 0.00014732 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.13239210 0.00020874 0.00015284 0.00000003 VJTIM 2 Mu2.0013 In2.006 In1.014 0.08187328 -0.00141380 0.00070195 -0.00000099 VJTIM 2 Mu2.0014 In2.006 In1.014 0.20291999 0.00080199 -0.00089724 -0.00000072 VJTIM 2 Mu2.0015 In2.006 In1.014 0.29070232 -0.00078161 0.00069911 -0.00000055 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.78150056 0.00199811 0.00173964 0.00000348 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.55613086 0.00026295 0.00031276 0.00000008 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.54344474 -0.00219146 -0.00244225 0.00000535 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.50779315 -0.00027392 -0.00028419 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.46218644 -0.00007718 -0.00008825 0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.41251342 0.00010314 0.00013477 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.24301264 0.00046983 0.00038917 0.00000018 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.23425403 0.00032223 0.00030954 0.00000010 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.19469032 0.00023098 0.00017416 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.19225192 0.00072374 0.00067207 0.00000049 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.18597195 0.00022594 0.00023339 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.14392513 0.00026461 0.00018407 0.00000005 VJTIM 2 Mu2.0013 In2.006 In1.015 0.07034025 0.00141594 -0.00056275 -0.00000080 VJTIM 2 Mu2.0014 In2.006 In1.015 0.19138696 -0.00062905 0.00072844 -0.00000046 VJTIM 2 Mu2.0015 In2.006 In1.015 0.27916929 0.00040155 -0.00041552 -0.00000017 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.81103044 -0.00024015 -0.00028017 0.00000007 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.58566074 0.00018091 0.00018404 0.00000003 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.57297462 0.00015710 0.00027576 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.53732304 -0.00001507 0.00005623 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.49171633 -0.00001104 -0.00000479 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.44204330 0.00033615 0.00039529 0.00000013 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.27254252 0.00018353 0.00016447 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.26378391 0.00020505 0.00016943 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.22422020 0.00059786 0.00059070 0.00000035 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.22178181 -0.00015091 -0.00023300 0.00000004 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.21550184 -0.00027227 -0.00029214 0.00000008 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.17345501 0.00056470 0.00046302 0.00000026 VJTIM 2 Mu2.0013 In2.006 In1.016 0.04081036 0.00081693 -0.00011783 -0.00000010 VJTIM 2 Mu2.0014 In2.006 In1.016 0.16185707 -0.00109826 0.00122867 -0.00000135 VJTIM 2 Mu2.0015 In2.006 In1.016 0.24963941 0.00028918 -0.00051540 -0.00000015 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.82379086 -0.00331315 -0.00285494 0.00000946 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.59842116 0.00004529 0.00006831 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.58573504 0.00429293 0.00465315 0.00001998 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.55008345 -0.00020993 -0.00035196 0.00000007 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.50447674 0.00019562 0.00016463 0.00000003 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.45480372 -0.00012971 -0.00008140 0.00000001 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.28530294 -0.00037037 -0.00035635 0.00000013 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.27654433 -0.00033906 -0.00036011 0.00000012 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.23698061 -0.00008548 -0.00001169 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.23454222 -0.00058485 -0.00055915 0.00000033 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.22826225 0.00000348 0.00001032 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.18621543 -0.00092842 -0.00080751 0.00000075 VJTIM 2 Mu2.0013 In2.006 In1.017 0.02804995 -0.00020904 0.00005902 -0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.017 0.14909666 -0.00017615 0.00024408 -0.00000004 VJTIM 2 Mu2.0015 In2.006 In1.017 0.23687899 -0.00040759 0.00039066 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.007 0.01076709 0.00020243 -0.00000825 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 0.23613679 -0.00013448 0.00012023 -0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 0.24882291 0.00058876 -0.00053969 -0.00000032 VJTIM 2 Mu2.0004 In2.007 In1.007 0.28447449 0.00039477 -0.00040850 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.01284250 -0.00004280 0.00000281 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 0.21252720 0.00004138 -0.00005986 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 0.22521332 0.00076761 -0.00081431 -0.00000063 VJTIM 2 Mu2.0004 In2.007 In1.008 0.26086490 -0.00010866 0.00011892 -0.00000001 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.57443906 -0.00087789 -0.00081814 0.00000072 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.34906937 0.00004062 0.00006876 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.33638325 -0.00310146 -0.00342312 0.00001062 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.30073166 -0.00045541 -0.00053452 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.25512495 -0.00020279 -0.00028069 0.00000006 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.20545192 -0.00056834 -0.00061806 0.00000035 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.03595114 0.00008720 0.00001739 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.02719254 -0.00007100 -0.00001528 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 0.01237118 -0.00002920 0.00000461 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 0.01480957 0.00026032 -0.00002415 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 0.02108954 -0.00086686 0.00010781 -0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.009 0.06313637 -0.00002594 0.00001738 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 0.27740174 -0.00153501 0.00170739 -0.00000262 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.65217225 -0.00003053 0.00005726 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.42680256 0.00017691 0.00022440 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.41411644 0.00250005 0.00292552 0.00000731 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.37846485 -0.00067860 -0.00073881 0.00000050 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.33285814 0.00005510 0.00011966 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.28318511 0.00006102 0.00011536 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.11368433 0.00014102 0.00011339 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.10492573 -0.00017821 -0.00010075 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.06536201 0.00381693 0.00137163 0.00000524 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.06292362 -0.00023520 -0.00006593 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.05664365 -0.00104256 -0.00030942 0.00000032 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.01459682 -0.00255705 -0.00022197 0.00000057 VJTIM 2 Mu2.0013 In2.007 In1.010 0.19966855 -0.00109519 0.00133388 -0.00000146 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.66595718 -0.00062703 -0.00063907 0.00000040 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.44058749 0.00005287 0.00004024 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.42790137 -0.00294617 -0.00347821 0.00001025 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.39224978 0.00008879 0.00007842 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.34664307 -0.00035428 -0.00047300 0.00000017 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.29697004 -0.00035867 -0.00048305 0.00000017 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.12746926 -0.00010399 -0.00010092 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.11871066 0.00004781 0.00003882 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.07914694 -0.00210615 -0.00091841 0.00000193 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.07670855 -0.00018222 -0.00008435 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.07042858 0.00045666 0.00016826 0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.02838175 0.00180894 0.00030161 0.00000055 VJTIM 2 Mu2.0013 In2.007 In1.011 0.18588362 0.00104458 -0.00113341 -0.00000118 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.73511380 0.00013100 0.00019733 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.50974410 0.00007241 0.00010311 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.49705798 0.00002102 0.00005769 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.46140639 -0.00036271 -0.00041154 0.00000015 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.41579968 0.00008852 0.00005664 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.36612666 0.00038954 0.00040196 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.19662588 0.00078354 0.00065933 0.00000052 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.18786727 -0.00032663 -0.00025905 0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.14830355 0.00149471 0.00110682 0.00000165 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.14586516 0.00022144 0.00014371 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.13958519 -0.00031021 -0.00020873 0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.09753837 -0.00042416 -0.00024086 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.012 0.11672701 0.00249551 -0.00157481 -0.00000393 VJTIM 2 Mu2.0014 In2.007 In1.012 0.23777372 0.00087111 -0.00114671 -0.00000100 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.74593006 0.00093738 0.00085795 0.00000080 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.52056036 0.00009956 0.00007884 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.50787424 -0.00080588 -0.00083770 0.00000068 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.47222265 -0.00060698 -0.00065077 0.00000040 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.42661594 -0.00011831 -0.00009000 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.37694292 0.00031249 0.00037818 0.00000012 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.20744214 0.00218658 0.00192164 0.00000420 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.19868353 -0.00078664 -0.00065018 0.00000051 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.15911981 0.00244090 0.00186962 0.00000456 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.15668142 0.00223096 0.00172620 0.00000385 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.15040145 -0.00133576 -0.00099009 0.00000132 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.10835463 -0.00180512 -0.00107847 0.00000195 VJTIM 2 Mu2.0013 In2.007 In1.013 0.10591075 0.00172788 -0.00096919 -0.00000167 VJTIM 2 Mu2.0014 In2.007 In1.013 0.22695746 0.00031605 -0.00029904 -0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.77763470 -0.00014630 -0.00026407 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.55226500 -0.00011395 -0.00016555 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.53957888 -0.00448667 -0.00500350 0.00002245 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.50392729 -0.00041272 -0.00042404 0.00000018 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.45832058 -0.00031354 -0.00040690 0.00000013 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.40864756 0.00057578 0.00050776 0.00000029 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.23914678 0.00253913 0.00244121 0.00000620 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.23038817 -0.00059470 -0.00055413 0.00000033 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.19082445 0.00233639 0.00204131 0.00000477 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.18838606 0.00245449 0.00208604 0.00000512 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.18210609 -0.00059041 -0.00046020 0.00000027 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.14005927 -0.00142941 -0.00100367 0.00000143 VJTIM 2 Mu2.0013 In2.007 In1.014 0.07420611 -0.00043746 0.00023118 -0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.014 0.19525282 -0.00092927 0.00109733 -0.00000102 VJTIM 2 Mu2.0015 In2.007 In1.014 0.28303515 0.00055716 -0.00027893 -0.00000016 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.78916772 -0.00023250 -0.00006012 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.56379803 0.00020844 0.00020029 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.55111191 0.00245631 0.00282792 0.00000695 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.51546032 -0.00003883 -0.00005898 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.46985361 0.00062562 0.00065297 0.00000041 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.42018059 -0.00009180 -0.00015670 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.25067980 -0.00129131 -0.00124906 0.00000161 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.24192120 0.00020573 0.00019898 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.20235748 0.00104506 0.00097348 0.00000102 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.19991909 -0.00243672 -0.00220559 0.00000537 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.19363912 -0.00041851 -0.00038594 0.00000016 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.15159230 -0.00067825 -0.00049873 0.00000034 VJTIM 2 Mu2.0013 In2.007 In1.015 0.06267308 0.00070572 -0.00028971 -0.00000020 VJTIM 2 Mu2.0014 In2.007 In1.015 0.18371979 0.00099290 -0.00113774 -0.00000113 VJTIM 2 Mu2.0015 In2.007 In1.015 0.27150212 -0.00032830 0.00019668 -0.00000006 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.81869761 -0.00084359 -0.00058235 0.00000049 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.59332791 0.00030447 0.00027071 0.00000008 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.58064179 0.00038873 0.00038678 0.00000015 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.54499021 0.00014329 0.00017551 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.49938350 -0.00079355 -0.00081753 0.00000065 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.44971047 -0.00095163 -0.00102898 0.00000098 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.28020969 -0.00049543 -0.00046951 0.00000023 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.27145108 -0.00008843 -0.00008848 0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.23188737 0.00123322 0.00107492 0.00000133 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.22944897 -0.00011183 0.00004523 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.22316900 0.00005629 0.00012541 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.18112218 -0.00213169 -0.00174650 0.00000372 VJTIM 2 Mu2.0013 In2.007 In1.016 0.03314320 0.00142615 -0.00026860 -0.00000038 VJTIM 2 Mu2.0014 In2.007 In1.016 0.15418991 0.00192192 -0.00200328 -0.00000385 VJTIM 2 Mu2.0015 In2.007 In1.016 0.24197224 -0.00059106 0.00074831 -0.00000044 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.83145802 -0.00081954 -0.00073812 0.00000060 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.60608833 0.00007900 0.00009952 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.59340221 -0.00391447 -0.00431806 0.00001690 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.55775062 -0.00034726 -0.00043821 0.00000015 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.51214391 -0.00098617 -0.00104166 0.00000103 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.46247088 -0.00005773 -0.00019808 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.29297010 -0.00003513 -0.00008669 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.28421150 -0.00000231 0.00002874 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.24464778 -0.00248988 -0.00247862 0.00000617 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.24220939 0.00029537 0.00031481 0.00000009 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.23592942 0.00100963 0.00098881 0.00000100 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.19388259 0.00326192 0.00279225 0.00000911 VJTIM 2 Mu2.0013 In2.007 In1.017 0.02038278 0.00092141 -0.00010649 -0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.017 0.14142949 0.00063465 -0.00065817 -0.00000042 VJTIM 2 Mu2.0015 In2.007 In1.017 0.22921182 0.00013408 -0.00017074 -0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.017 0.29945496 0.00055667 -0.00063549 -0.00000035 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.02497126 0.00006797 -0.00000099 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 0.20039843 -0.00007795 0.00006158 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 0.21308455 -0.00003339 0.00001915 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 0.24873614 0.00019103 -0.00018832 -0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.007 0.29434285 -0.00002991 0.00002405 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.04858085 0.00002212 0.00003190 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 0.17678884 0.00005720 -0.00004592 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 0.18947496 -0.00006952 0.00009452 -0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.008 0.22512655 -0.00011356 0.00011226 -0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.008 0.27073326 0.00001667 -0.00001330 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.61017741 -0.00056287 -0.00056244 0.00000032 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.38480772 0.00006575 0.00006909 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.37212160 0.00026088 0.00037713 0.00000010 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.33647001 -0.00027980 -0.00031167 0.00000009 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.29086330 0.00004780 0.00005444 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.24119028 0.00008699 0.00016945 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.07168950 0.00012002 0.00004474 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.06293089 0.00016581 0.00004823 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.02336717 0.00074522 0.00009708 0.00000007 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.02092878 -0.00054846 -0.00006737 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.01464881 -0.00025432 -0.00002069 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 0.02739801 0.00031437 -0.00005096 -0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.009 0.24166339 -0.00075278 0.00086939 -0.00000065 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.68791061 0.00037114 0.00041985 0.00000016 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.46254091 0.00010760 0.00012828 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.44985479 -0.00033388 -0.00039736 0.00000013 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.41420320 -0.00042266 -0.00037966 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.36859649 0.00005236 0.00003352 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.31892347 0.00008310 0.00004003 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.14942269 0.00007011 0.00005410 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.14066408 -0.00010656 -0.00005268 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.10110036 0.00058245 0.00027752 0.00000016 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.09866197 -0.00004372 -0.00006884 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.09238200 0.00000376 0.00000608 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.05033518 0.00414622 0.00116695 0.00000484 VJTIM 2 Mu2.0013 In2.008 In1.010 0.16393020 -0.00120744 0.00122277 -0.00000148 VJTIM 2 Mu2.0014 In2.008 In1.010 0.28497691 -0.00011927 0.00017069 -0.00000002 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.70169553 -0.00069566 -0.00073239 0.00000051 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.47632584 0.00006276 0.00004623 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.46363972 0.00062196 0.00075527 0.00000047 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.42798813 0.00008721 0.00003455 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.38238142 -0.00007666 -0.00004473 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.33270840 0.00004942 0.00018012 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.16320762 0.00003241 0.00001604 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.15444901 0.00002949 0.00001420 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.11488529 -0.00001522 -0.00001537 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.11244690 0.00003013 0.00007677 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.10616693 -0.00000393 0.00000805 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.06412011 -0.00274479 -0.00097622 0.00000268 VJTIM 2 Mu2.0013 In2.008 In1.011 0.15014527 0.00083595 -0.00075573 -0.00000063 VJTIM 2 Mu2.0014 In2.008 In1.011 0.27119198 -0.00002116 -0.00002593 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.77085215 -0.00000930 0.00000331 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.54548245 0.00006414 0.00004122 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.53279633 0.00019169 0.00019455 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.49714474 -0.00021394 -0.00021024 0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.45153804 -0.00012206 -0.00011139 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.40186501 -0.00014684 -0.00012295 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.23236423 -0.00004766 -0.00004759 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.22360562 -0.00006824 -0.00004101 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.18404191 -0.00008766 -0.00014949 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.18160351 -0.00019209 -0.00012795 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.17532354 0.00018282 0.00017822 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.13327672 0.00097880 0.00065791 0.00000064 VJTIM 2 Mu2.0013 In2.008 In1.012 0.08098866 0.00143049 -0.00062098 -0.00000089 VJTIM 2 Mu2.0014 In2.008 In1.012 0.20203537 0.00017584 -0.00013197 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 0.28981770 0.00005696 -0.00010746 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.78166841 0.00027459 0.00027856 0.00000008 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.55629871 -0.00001867 -0.00005664 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.54361259 -0.00018797 -0.00016100 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.50796100 -0.00033792 -0.00028339 0.00000010 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.46235430 -0.00005050 -0.00007237 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.41268127 0.00001390 0.00000386 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.24318049 0.00004158 0.00000889 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.23442188 0.00016257 0.00014043 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.19485817 0.00054574 0.00045800 0.00000025 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.19241977 -0.00242954 -0.00214989 0.00000522 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.18613980 -0.00024985 -0.00021978 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.14409298 0.00329416 0.00235937 0.00000777 VJTIM 2 Mu2.0013 In2.008 In1.013 0.07017240 0.00083618 -0.00032051 -0.00000027 VJTIM 2 Mu2.0014 In2.008 In1.013 0.19121911 0.00022258 -0.00018619 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.013 0.27900144 0.00016126 -0.00022069 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.81337305 -0.00161936 -0.00141655 0.00000229 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.58800335 -0.00010597 -0.00016916 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.57531723 0.00126640 0.00128925 0.00000163 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.53966564 -0.00017203 -0.00011761 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.49405894 -0.00003934 0.00001557 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.44438591 -0.00003229 0.00009828 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.27488513 -0.00026065 -0.00027649 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.26612652 -0.00007759 -0.00005513 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.22656281 -0.00055549 -0.00057831 0.00000032 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.22412441 -0.00212026 -0.00186378 0.00000395 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.21784444 0.00038996 0.00037450 0.00000015 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.17579762 0.00256791 0.00204848 0.00000526 VJTIM 2 Mu2.0013 In2.008 In1.014 0.03846776 -0.00061890 0.00015040 -0.00000009 VJTIM 2 Mu2.0014 In2.008 In1.014 0.15951447 0.00015400 -0.00014113 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.014 0.24729680 -0.00019776 0.00016924 -0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.82490608 0.00088021 0.00079738 0.00000070 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.59953638 0.00019110 0.00017803 0.00000003 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.58685026 -0.00054323 -0.00057469 0.00000031 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.55119867 -0.00008360 -0.00008183 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.50559197 0.00000604 -0.00001825 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.45591894 -0.00065893 -0.00064735 0.00000043 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.28641816 0.00022205 0.00019007 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.27765955 -0.00002514 -0.00002059 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.23809584 -0.00116637 -0.00126229 0.00000147 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.23565744 0.00266140 0.00270240 0.00000719 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.22937747 0.00050450 0.00053605 0.00000027 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.18733065 0.00070142 0.00059656 0.00000042 VJTIM 2 Mu2.0013 In2.008 In1.015 0.02693473 0.00075237 -0.00011997 -0.00000009 VJTIM 2 Mu2.0014 In2.008 In1.015 0.14798144 -0.00009274 0.00009489 -0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 0.23576377 0.00009317 -0.00009117 -0.00000001 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.85443596 -0.00019771 -0.00019238 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.62906627 0.00027153 0.00022304 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.61638015 0.00010783 0.00015880 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.58072856 -0.00001364 0.00004693 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.53512185 -0.00006664 -0.00004494 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.48544882 0.00082520 0.00080210 0.00000066 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.31594804 0.00041859 0.00039628 0.00000017 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.30718944 -0.00016885 -0.00013514 0.00000002 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.26762572 0.00135550 0.00155107 0.00000210 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.26518733 -0.00143569 -0.00158929 0.00000228 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.25890736 -0.00030260 -0.00036473 0.00000011 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.21686053 0.00262943 0.00234262 0.00000616 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.00259516 0.00076219 0.00000923 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 0.11845155 -0.00020140 0.00018710 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.016 0.20623388 0.00004903 -0.00010553 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.016 0.27647702 0.00078004 -0.00076508 -0.00000060 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.86719638 -0.00155840 -0.00136631 0.00000213 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.64182668 0.00002567 0.00004311 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.62914056 0.00112641 0.00118043 0.00000133 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.59348897 -0.00011953 -0.00024224 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.54788226 -0.00015585 -0.00008499 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.49820924 0.00038296 0.00052664 0.00000020 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.32870846 -0.00019319 -0.00013938 0.00000003 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.31994985 -0.00009007 -0.00008766 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.28038613 0.00126547 0.00130953 0.00000166 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.27794774 -0.00040537 -0.00049366 0.00000020 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.27166777 -0.00033760 -0.00033144 0.00000011 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.22962095 -0.00426071 -0.00390335 0.00001663 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.01535557 0.00025232 0.00001445 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.017 0.10569114 -0.00001806 0.00002622 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 0.19347347 -0.00011384 0.00009070 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.017 0.26371661 0.00022592 -0.00022953 -0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.04691322 -0.00001398 0.00000304 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 0.17845647 -0.00008925 0.00007383 -0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 0.19114259 -0.00056523 0.00053804 -0.00000030 VJTIM 2 Mu2.0004 In2.009 In1.007 0.22679418 0.00040929 -0.00038365 -0.00000016 VJTIM 2 Mu2.0005 In2.009 In1.007 0.27240089 -0.00013052 0.00011358 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.07052281 -0.00009281 -0.00005161 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 0.15484688 0.00000615 -0.00002674 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 0.16753300 -0.00064655 0.00042957 -0.00000028 VJTIM 2 Mu2.0004 In2.009 In1.008 0.20318459 -0.00005357 0.00005139 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 0.24879130 -0.00017016 0.00017271 -0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.008 0.29846432 -0.00043301 0.00044418 -0.00000019 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.63211938 0.00034800 0.00035196 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.40674968 -0.00002810 -0.00001668 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.39406356 0.00193378 0.00209658 0.00000405 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.35841197 -0.00060672 -0.00071239 0.00000043 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.31280527 0.00017135 0.00020063 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.26313224 0.00057826 0.00062103 0.00000036 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.09363146 -0.00018995 -0.00008744 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.08487285 -0.00092548 -0.00041879 0.00000039 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.04530914 0.00069745 0.00016722 0.00000012 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.04287074 0.00083747 0.00019389 0.00000016 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.03659077 0.00000936 -0.00000024 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.009 0.00545605 0.00038339 -0.00001085 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 0.21972143 -0.00217869 0.00218069 -0.00000475 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.70985257 -0.00036419 -0.00033050 0.00000012 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.48448287 0.00022531 0.00023219 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.47179675 -0.00134820 -0.00136203 0.00000184 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.43614517 -0.00058331 -0.00071049 0.00000041 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.39053846 0.00006481 0.00001129 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.34086543 -0.00034189 -0.00035567 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.17136465 0.00047858 0.00032638 0.00000016 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.16260604 0.00050931 0.00037935 0.00000019 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.12304233 0.00016637 0.00009752 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.12060393 -0.00045249 -0.00025696 0.00000012 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.11432396 -0.00030944 -0.00016988 0.00000005 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.07227714 -0.00031495 -0.00012338 0.00000004 VJTIM 2 Mu2.0013 In2.009 In1.010 0.14198824 0.00026556 -0.00022759 -0.00000006 VJTIM 2 Mu2.0014 In2.009 In1.010 0.26303495 -0.00032181 0.00038522 -0.00000012 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.72363750 0.00144660 0.00127504 0.00000184 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.49826780 -0.00009705 -0.00012628 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.48558168 0.00008124 0.00006175 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.44993009 -0.00015218 -0.00014920 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.40432339 0.00006490 0.00010286 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.35465036 0.00083725 0.00092931 0.00000078 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.18514958 0.00050368 0.00038628 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.17639097 -0.00032900 -0.00022184 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.13682726 0.00039527 0.00026216 0.00000010 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.13438886 0.00108669 0.00069427 0.00000075 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.12810889 -0.00009985 -0.00007438 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.08606207 0.00060946 0.00026747 0.00000016 VJTIM 2 Mu2.0013 In2.009 In1.011 0.12820331 0.00068916 -0.00044791 -0.00000031 VJTIM 2 Mu2.0014 In2.009 In1.011 0.24925002 0.00017072 -0.00016327 -0.00000003 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.79279411 0.00090848 0.00066996 0.00000061 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.56742441 -0.00000619 0.00006696 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.55473829 -0.00111884 -0.00111964 0.00000125 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.51908671 -0.00041033 -0.00044544 0.00000018 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.47348000 -0.00023533 -0.00022066 0.00000005 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.42380697 0.00009000 0.00009141 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.25430619 0.00047280 0.00041145 0.00000019 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.24554758 0.00038196 0.00038116 0.00000015 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.20598387 0.00036029 0.00031415 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.20354548 0.00005012 0.00003791 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.19726551 -0.00031056 -0.00025917 0.00000008 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.15521868 0.00007713 0.00005009 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 0.05904669 0.00232391 -0.00075982 -0.00000177 VJTIM 2 Mu2.0014 In2.009 In1.012 0.18009340 0.00009717 -0.00007503 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 0.26787574 -0.00002186 0.00005399 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.80361037 -0.00091768 -0.00069399 0.00000064 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.57824067 0.00031660 0.00034465 0.00000011 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.56555455 0.00169398 0.00174525 0.00000296 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.52990297 -0.00022672 -0.00028094 0.00000006 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.48429626 0.00002834 -0.00003872 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.43462323 -0.00055062 -0.00060393 0.00000033 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.26512245 -0.00076725 -0.00074267 0.00000057 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.25636384 -0.00057494 -0.00060392 0.00000035 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.21680013 0.00008425 0.00005514 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.21436173 -0.00054855 -0.00047214 0.00000026 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.20808177 0.00017536 0.00016602 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.16603494 -0.00044665 -0.00034384 0.00000015 VJTIM 2 Mu2.0013 In2.009 In1.013 0.04823043 0.00089174 -0.00022416 -0.00000020 VJTIM 2 Mu2.0014 In2.009 In1.013 0.16927714 0.00043800 -0.00038061 -0.00000017 VJTIM 2 Mu2.0015 In2.009 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In2.006 0.24354733 0.00004015 -0.00005771 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.006 0.26280541 0.00005149 -0.00006802 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.006 0.27214704 0.00008783 -0.00010633 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19897422 0.00009345 -0.00010533 -0.00000001 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.007 0.22294688 -0.00001454 0.00001549 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.007 0.23588016 0.00001163 -0.00000775 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.007 0.25513824 -0.00010768 0.00013597 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.007 0.26447987 -0.00008613 0.00010449 -0.00000001 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.007 0.29235441 0.00002333 -0.00003266 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.008 In2.008 0.16323586 0.00000318 -0.00000303 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.008 In2.008 0.18720852 -0.00000231 0.00000222 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.008 In2.008 0.20014180 0.00001475 -0.00001686 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.008 In2.008 0.21939989 -0.00001283 0.00001426 0.00000000 VJAIP 1 Mu1.0001 Se1.028 In2.008 In2.008 0.22874152 -0.00000137 0.00000522 0.00000000 VJAIP 1 Mu1.0001 Se1.029 In2.008 In2.008 0.25661606 0.00001703 -0.00002391 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.008 In2.008 0.27237483 0.00000672 -0.00001323 0.00000000 VJAIP 1 Mu1.0001 Se1.031 In2.008 In2.008 0.28471352 0.00001533 -0.00001974 0.00000000 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.005 0.23394712 0.00000111 0.00000473 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.005 0.25791978 0.00001680 -0.00001887 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.005 0.27085306 0.00031742 -0.00037709 -0.00000012 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.005 0.29011114 0.00008594 -0.00011008 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.005 0.29945277 -0.00011101 0.00012320 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.006 0.18469942 -0.00042262 0.00043367 -0.00000018 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.006 0.20867208 -0.00004491 0.00005135 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.006 0.22160536 0.00014814 -0.00019345 -0.00000003 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.006 0.24086345 0.00062805 -0.00075304 -0.00000047 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.006 0.25020507 0.00050915 -0.00058723 -0.00000030 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.006 0.27807961 -0.00025846 0.00032715 -0.00000008 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.006 0.29383838 0.00044184 -0.00056998 -0.00000025 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.007 0.17703225 0.00029205 -0.00029426 -0.00000009 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.007 0.20100491 0.00002932 -0.00001970 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.007 0.21393819 0.00065533 -0.00072572 -0.00000048 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.007 0.23319628 -0.00047512 0.00057034 -0.00000027 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.007 0.24253790 -0.00098738 0.00119359 -0.00000118 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.007 0.27041245 0.00010929 -0.00014567 -0.00000002 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.007 0.28617122 -0.00053907 0.00070378 -0.00000038 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.007 0.29850991 -0.00200256 0.00259844 -0.00000520 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.008 0.14129390 -0.00005774 0.00004858 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.008 0.16526656 0.00000639 -0.00000449 0.00000000 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.008 0.17819984 -0.00000743 0.00000786 0.00000000 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19745793 0.00007417 -0.00008017 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20679955 0.00013399 -0.00014217 -0.00000002 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.008 0.23467409 -0.00000812 0.00001007 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.008 0.25043286 0.00010675 -0.00012884 -0.00000001 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.008 0.26277156 -0.00012864 0.00014333 -0.00000002 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.008 0.28403593 -0.00007387 0.00009266 -0.00000001 VJAIP 1 Mu1.0001 Se1.024 In2.009 In2.009 0.11935194 -0.00001455 0.00000870 0.00000000 VJAIP 1 Mu1.0001 Se1.025 In2.009 In2.009 0.14332460 0.00030238 -0.00025722 -0.00000008 VJAIP 1 Mu1.0001 Se1.026 In2.009 In2.009 0.15625788 -0.00131099 0.00119010 -0.00000156 VJAIP 1 Mu1.0001 Se1.027 In2.009 In2.009 0.17551596 0.00012050 -0.00011840 -0.00000001 VJAIP 1 Mu1.0001 Se1.028 In2.009 In2.009 0.18485759 0.00093399 -0.00096338 -0.00000090 VJAIP 1 Mu1.0001 Se1.029 In2.009 In2.009 0.21273213 -0.00005550 0.00005913 0.00000000 VJAIP 1 Mu1.0001 Se1.030 In2.009 In2.009 0.22849090 0.00053788 -0.00061439 -0.00000033 VJAIP 1 Mu1.0001 Se1.031 In2.009 In2.009 0.24082959 0.00240493 -0.00283949 -0.00000683 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.26209397 -0.00014358 0.00017775 -0.00000003 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.27832194 -0.00010679 0.00012635 -0.00000001 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.28778106 0.00193453 -0.00242881 -0.00000470 VJAIP 1 Mu1.0001 Se1.035 In2.009 In2.009 0.29483756 0.00123210 -0.00162861 -0.00000201 VJAIP 1 Mu1.0001 Se1.036 In2.009 In2.009 0.29789516 0.00013661 -0.00007003 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.016 0.28384342 -0.00007980 0.00009579 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.017 0.27108300 -0.00055181 0.00072360 -0.00000040 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29940753 -0.00024851 0.00035364 -0.00000009 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.27565864 0.00095562 -0.00120782 -0.00000115 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.015 0.26412561 -0.00020479 0.00025185 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.29245014 0.00004481 -0.00006678 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.23459572 0.00032808 -0.00038745 -0.00000013 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.26292025 0.00019388 -0.00022633 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.22183531 0.00092235 -0.00107474 -0.00000099 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.25015984 0.00064063 -0.00078634 -0.00000050 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29969611 0.00066571 -0.00089192 -0.00000059 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26799147 -0.00148538 0.00185925 -0.00000276 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29631600 -0.00046894 0.00057175 -0.00000027 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25645844 0.00026303 -0.00029370 -0.00000008 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28478297 -0.00030827 0.00044298 -0.00000014 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22692856 -0.00021888 0.00025448 -0.00000006 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25525308 -0.00061057 0.00073963 -0.00000045 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.21416814 -0.00102294 0.00116537 -0.00000119 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.24249267 -0.00080872 0.00093939 -0.00000076 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.29376209 0.00000097 0.00005885 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.27477402 0.00008762 -0.00011155 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.26395776 0.00002767 -0.00003006 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.29228229 -0.00013712 0.00019024 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.23225312 0.00004521 -0.00008325 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.26057765 0.00020979 -0.00028969 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.22072009 0.00005465 -0.00005920 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24904462 -0.00014447 0.00016542 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 0.19119020 0.00001709 -0.00001144 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.016 0.21951473 0.00010693 -0.00012044 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.27078415 -0.00007198 0.00008278 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.29853114 0.00006239 -0.00005635 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.17842979 0.00007515 -0.00009409 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.20675432 0.00020756 -0.00025195 -0.00000005 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.25802373 -0.00008747 0.00003709 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.28577073 0.00001149 -0.00000317 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.25283205 0.00075168 -0.00090146 -0.00000068 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.28115658 -0.00002145 0.00003703 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.24201580 -0.00037719 0.00048004 -0.00000018 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.27034032 -0.00045857 0.00057442 -0.00000026 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.21031116 0.00146751 -0.00162949 -0.00000239 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23863568 -0.00036771 0.00045190 -0.00000017 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28990510 -0.00125029 0.00159615 -0.00000200 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.19877813 -0.00019596 0.00020446 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.22710265 0.00046652 -0.00055464 -0.00000026 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.27837207 0.00072527 -0.00092952 -0.00000067 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.16924824 0.00021742 -0.00021352 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.19757277 0.00049155 -0.00053373 -0.00000026 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.24884219 0.00020968 -0.00027524 -0.00000006 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.27658918 -0.00012312 0.00012937 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.15648783 0.00104468 -0.00096268 -0.00000101 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.18481236 0.00014668 -0.00014878 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.23608177 -0.00089647 0.00105004 -0.00000094 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.26382876 0.00055948 -0.00072679 -0.00000041 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.29031299 -0.00115685 0.00145746 -0.00000169 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.29971496 -0.00162878 0.00211180 -0.00000344 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26965943 0.00003630 -0.00004979 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29363209 -0.00007757 0.00010367 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25812640 0.00003960 -0.00003778 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.015 0.28209906 0.00001224 -0.00002580 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29503234 -0.00028845 0.00037024 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22859651 0.00002983 -0.00001432 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.25256917 -0.00002936 0.00006182 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.016 0.26550245 -0.00021220 0.00027554 -0.00000006 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.016 0.28476054 -0.00012616 0.00015292 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.016 0.29410216 0.00015231 -0.00015946 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.21583610 0.00005756 -0.00005250 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23980876 -0.00007037 0.00010173 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.25274204 0.00006690 -0.00005515 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.27200012 -0.00012001 0.00016078 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.004 In1.017 0.28134175 -0.00007602 0.00011029 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23697352 -0.00031734 0.00040164 -0.00000013 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.26094618 0.00012233 -0.00014351 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27387946 -0.00016561 0.00017029 -0.00000003 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29313755 0.00017338 -0.00022675 -0.00000004 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22615726 0.00003959 -0.00004732 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.25012992 0.00008007 -0.00013997 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26306320 -0.00058817 0.00073820 -0.00000043 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28232129 0.00019559 -0.00027137 -0.00000005 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29166291 -0.00019758 0.00023561 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 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0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08219814 -0.00020192 0.00010989 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09153977 -0.00049636 0.00029190 -0.00000014 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11941431 0.00009981 -0.00006825 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13517308 -0.00027378 0.00022037 -0.00000006 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14751177 -0.00054158 0.00047369 -0.00000026 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16877615 0.00002929 -0.00001793 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18500412 -0.00024005 0.00027133 -0.00000007 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19446323 -0.00004951 0.00003279 0.00000000 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.20151974 -0.00049163 0.00053138 -0.00000026 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20457734 -0.00004856 0.00002623 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.22055769 -0.00042561 0.00046681 -0.00000020 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23216481 0.00030038 -0.00034798 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23795450 0.00032866 -0.00036877 -0.00000012 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.26550641 -0.00014313 0.00015594 -0.00000002 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27429001 -0.00008425 0.00011199 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.25585846 0.00020270 -0.00028734 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.012 In1.012 0.28418299 0.00017496 -0.00024585 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24504220 -0.00012152 0.00013097 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27336673 0.00003369 -0.00005718 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.23422594 0.00022118 -0.00026915 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.26255047 0.00037171 -0.00047368 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29627910 0.00022496 -0.00029409 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28249417 -0.00007117 0.00010444 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21333756 -0.00017680 0.00020404 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24166209 -0.00008557 0.00009984 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29293151 -0.00018548 0.00025652 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20252130 -0.00016899 0.00019038 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23084583 0.00020951 -0.00025238 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28211525 0.00023000 -0.00028461 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.17081666 -0.00032302 0.00031562 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.19914119 0.00007826 -0.00009224 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.25041061 0.00039942 -0.00048879 -0.00000020 VJAIP 2 Mu2.0001 Se2.017 In1.014 In1.014 0.27815760 -0.00021962 0.00029263 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28474607 -0.00024419 0.00031950 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27096115 0.00023317 -0.00030446 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29928567 0.00009559 -0.00014532 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20180453 0.00019226 -0.00021166 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.23012906 0.00014442 -0.00017959 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28139848 0.00021189 -0.00028705 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19098827 -0.00016997 0.00017740 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21931280 -0.00038688 0.00045115 -0.00000017 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27058222 -0.00028653 0.00035944 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29832921 -0.00010584 0.00014950 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15928363 0.00027747 -0.00025821 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18760816 -0.00019877 0.00021865 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23887758 -0.00049608 0.00059275 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26662457 0.00021921 -0.00028006 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29310879 -0.00021303 0.00026068 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.14775060 0.00001235 -0.00001506 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.17607513 0.00032750 -0.00033543 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.22734455 0.00046927 -0.00055551 -0.00000026 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.25509154 -0.00000998 0.00000724 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.015 In1.015 0.28157576 -0.00004425 0.00006087 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.015 In1.015 0.29097773 0.00029908 -0.00038550 -0.00000012 VJAIP 2 Mu2.0001 Se2.020 In1.015 In1.015 0.29278747 0.00017564 -0.00023433 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25521619 -0.00017138 0.00021886 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28354072 0.00009038 -0.00010162 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24143126 0.00016170 -0.00021108 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26975579 0.00010558 -0.00015279 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17227465 0.00014561 -0.00014491 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.20059918 0.00016207 -0.00018730 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25186859 0.00015715 -0.00020436 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27961558 -0.00019337 0.00026074 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16145839 -0.00020701 0.00019457 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18978292 -0.00040180 0.00042504 -0.00000017 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24105233 -0.00017052 0.00020952 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26879932 -0.00005303 0.00007404 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29528355 0.00034327 -0.00044646 -0.00000015 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12975375 0.00017319 -0.00013482 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15807828 -0.00025473 0.00024217 -0.00000006 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20934769 -0.00032211 0.00036155 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23709469 0.00021903 -0.00025454 -0.00000006 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26357891 -0.00007496 0.00008213 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27298088 -0.00042527 0.00054295 -0.00000023 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27479061 0.00001212 -0.00000512 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29753334 -0.00059866 0.00078353 -0.00000047 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11822072 0.00007760 -0.00006247 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14654525 0.00045977 -0.00041043 -0.00000019 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19781466 0.00044278 -0.00049134 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22556166 -0.00008564 0.00009125 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25204588 -0.00015167 0.00019216 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26144785 0.00023519 -0.00029603 -0.00000007 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26325758 -0.00000765 -0.00000382 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28600031 0.00068724 -0.00088863 -0.00000061 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.08869083 0.00008039 -0.00005051 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.11701536 0.00032005 -0.00024029 -0.00000008 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.16828478 0.00023170 -0.00023498 -0.00000005 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.19603177 -0.00009598 0.00009944 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.22251599 -0.00014931 0.00018194 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.23191796 0.00007918 -0.00009563 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.23372770 -0.00008827 0.00009989 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.25647043 0.00042068 -0.00052633 -0.00000022 VJAIP 2 Mu2.0001 Se2.022 In1.016 In1.016 0.27690092 -0.00022115 0.00028122 -0.00000006 VJAIP 2 Mu2.0001 Se2.023 In1.016 In1.016 0.28605387 0.00013585 -0.00017806 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24245578 0.00007549 -0.00008775 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27078030 0.00002801 -0.00003352 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22867085 0.00004362 -0.00005892 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25699538 0.00011237 -0.00014273 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15951423 -0.00006173 0.00005551 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18783876 0.00004998 -0.00006269 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23910818 -0.00003138 0.00003943 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26685517 -0.00003864 0.00006030 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29333939 0.00010116 -0.00012134 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14869797 -0.00024458 0.00022350 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17702250 -0.00014039 0.00014304 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22829192 0.00008139 -0.00008423 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25603891 -0.00005382 0.00006859 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28252313 0.00040560 -0.00052604 -0.00000021 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29192510 0.00026738 -0.00034837 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29373484 -0.00002016 0.00001360 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11699333 -0.00018719 0.00013892 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14531786 -0.00010683 0.00009043 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19658728 0.00020735 -0.00021629 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22433427 -0.00007647 0.00010115 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25081850 0.00024372 -0.00029292 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26022046 0.00032461 -0.00038969 -0.00000013 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26203020 -0.00009742 0.00010555 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28477293 -0.00003340 0.00004691 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10546030 0.00017337 -0.00011982 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13378483 0.00017998 -0.00014851 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18505425 -0.00015587 0.00015122 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21280124 0.00003404 -0.00004359 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23928547 -0.00026023 0.00031161 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24868743 -0.00033286 0.00039775 -0.00000013 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25049717 0.00011671 -0.00012502 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27323990 0.00014299 -0.00018553 -0.00000003 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29367039 0.00038655 -0.00048344 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07593042 0.00012874 -0.00006628 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10425495 0.00014426 -0.00010175 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15552436 -0.00009430 0.00008019 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18327136 0.00001825 -0.00001382 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20975558 -0.00019428 0.00022573 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21915755 -0.00023652 0.00027133 -0.00000006 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22096728 0.00011576 -0.00012324 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24371001 0.00011246 -0.00014602 -0.00000002 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26414050 0.00029580 -0.00036540 -0.00000011 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27329346 0.00026136 -0.00033890 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.06317001 -0.00002655 0.00001018 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.09149453 -0.00000065 -0.00000325 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.14276395 0.00008064 -0.00006901 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.17051094 -0.00002856 0.00003535 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.19699517 0.00003852 -0.00003235 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.20639713 0.00006016 -0.00005830 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.20820687 -0.00002399 0.00002410 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.23094960 -0.00000050 -0.00000035 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.25138009 -0.00008280 0.00009424 -0.00000001 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.26053304 -0.00007645 0.00008998 -0.00000001 VJAIP 2 Mu2.0001 Se2.024 In1.017 In1.017 0.29660014 -0.00004785 0.00006273 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.005 In2.005 0.29243943 -0.00017313 0.00018048 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24319173 -0.00085286 0.00107220 -0.00000091 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27151626 -0.00002763 0.00010692 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.19394404 0.00044296 -0.00048295 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.22226857 0.00084712 -0.00098562 -0.00000083 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.27353799 0.00133879 -0.00187235 -0.00000251 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23552457 -0.00091349 0.00108611 -0.00000099 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26384910 0.00008151 -0.00007720 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18627687 -0.00123186 0.00127813 -0.00000157 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21460140 0.00010514 -0.00015807 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26587082 0.00102084 -0.00120950 -0.00000123 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29361781 -0.00084853 0.00120176 -0.00000102 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.17860970 -0.00054408 0.00051805 -0.00000028 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.20693423 0.00073149 -0.00085345 -0.00000062 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.25820365 0.00121736 -0.00146630 -0.00000179 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.28595064 -0.00040784 0.00059631 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27499302 0.00017497 -0.00016784 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19978621 -0.00064660 0.00071166 -0.00000046 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22811074 0.00007074 -0.00005030 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27938016 0.00040213 -0.00060480 -0.00000024 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.15053852 -0.00028251 0.00023359 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17886305 0.00054572 -0.00058885 -0.00000032 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.23013246 0.00097248 -0.00127607 -0.00000124 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25787946 -0.00041515 0.00054328 -0.00000023 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28436368 0.00086730 -0.00105929 -0.00000092 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29376565 -0.00032113 0.00043307 -0.00000014 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29557538 -0.00043976 0.00046855 -0.00000021 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.14287135 -0.00073712 0.00061725 -0.00000045 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17119588 0.00040470 -0.00043072 -0.00000017 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.22246530 0.00099654 -0.00112727 -0.00000112 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25021229 -0.00047422 0.00062705 -0.00000030 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27669651 0.00167209 -0.00207508 -0.00000347 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28609848 -0.00026626 0.00034728 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28790822 -0.00025764 0.00025279 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.10713300 -0.00022511 0.00013585 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.13545753 0.00023378 -0.00020931 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.18672694 0.00062147 -0.00070487 -0.00000044 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.21447394 -0.00011783 0.00012712 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.24095816 0.00065601 -0.00075911 -0.00000050 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.25036013 -0.00014104 0.00018022 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.25216986 -0.00031156 0.00032038 -0.00000010 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.27491259 0.00003144 -0.00003765 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In2.008 In2.008 0.29534308 0.00037183 -0.00047268 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25305106 0.00036928 -0.00045538 -0.00000017 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28137559 -0.00028598 0.00031180 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17784425 -0.00017032 0.00015655 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20616878 0.00018782 -0.00020125 -0.00000004 VJAIP 2 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0.00100210 -0.00087282 -0.00000087 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.20052333 0.00150551 -0.00162952 -0.00000245 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22827033 -0.00034092 0.00034381 -0.00000012 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25475455 0.00131251 -0.00156878 -0.00000206 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26415652 -0.00062077 0.00074439 -0.00000046 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26596625 -0.00035063 0.00037558 -0.00000013 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28870898 0.00154313 -0.00196562 -0.00000303 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08519104 -0.00060140 0.00033483 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.11351557 0.00023913 -0.00016061 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16478498 0.00082883 -0.00074634 -0.00000062 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.19253197 -0.00027762 0.00027663 -0.00000008 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21901620 0.00127759 -0.00143772 -0.00000184 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22841817 -0.00027050 0.00031730 -0.00000009 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23022790 -0.00041401 0.00044451 -0.00000018 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25297063 0.00055686 -0.00068251 -0.00000038 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27340112 0.00067622 -0.00084895 -0.00000057 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.28255407 -0.00084611 0.00107044 -0.00000091 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.06324907 -0.00116714 0.00047770 -0.00000056 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.09157360 0.00079381 -0.00046501 -0.00000037 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.14284302 0.00142175 -0.00119945 -0.00000171 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.17059001 -0.00082006 0.00079108 -0.00000065 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.19707424 0.00137277 -0.00142284 -0.00000195 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.20647620 0.00096214 -0.00103906 -0.00000100 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.20828594 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Mu1.0001 Se1.026 In1.015 In1.012 0.29481334 -0.00000236 0.00000313 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.013 0.24709114 0.00007659 -0.00009367 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.013 0.27106380 -0.00006730 0.00008274 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.013 0.28399708 -0.00070773 0.00090144 -0.00000064 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.014 0.21538650 -0.00019753 0.00021596 -0.00000004 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.014 0.23935916 -0.00006878 0.00004848 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.014 0.25229244 0.00049115 -0.00059322 -0.00000029 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.014 0.27155052 0.00028595 -0.00031652 -0.00000009 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.014 0.28089215 -0.00002191 0.00003911 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.011 0.29753413 0.00011651 -0.00017419 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.012 0.22837751 -0.00006559 0.00006876 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.012 0.25235017 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Mu1.0001 Se1.027 In1.016 In1.014 0.24202064 0.00024849 -0.00037713 -0.00000009 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.014 0.25136226 0.00021139 -0.00027552 -0.00000006 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.014 0.27923680 -0.00011182 0.00010906 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.014 0.29499558 0.00010252 -0.00008015 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.016 In1.015 0.17432358 0.00013876 -0.00011136 -0.00000002 VJAIM 1 Mu1.0001 Se1.025 In1.016 In1.015 0.19829624 0.00005133 -0.00004821 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.016 In1.015 0.21122952 -0.00015799 0.00015040 -0.00000002 VJAIM 1 Mu1.0001 Se1.027 In1.016 In1.015 0.23048761 -0.00033358 0.00042663 -0.00000014 VJAIM 1 Mu1.0001 Se1.028 In1.016 In1.015 0.23982923 0.00004735 -0.00006596 0.00000000 VJAIM 1 Mu1.0001 Se1.029 In1.016 In1.015 0.26770377 0.00017269 -0.00019078 -0.00000003 VJAIM 1 Mu1.0001 Se1.030 In1.016 In1.015 0.28346255 -0.00021003 0.00024755 -0.00000005 VJAIM 1 Mu1.0001 Se1.031 In1.016 In1.015 0.29580124 0.00019254 -0.00028574 -0.00000006 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.010 0.29855864 0.00070800 -0.00090568 -0.00000064 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.011 0.28477371 0.00100515 -0.00129311 -0.00000130 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.012 0.21561710 -0.00028863 0.00034047 -0.00000010 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.012 0.23958976 -0.00071140 0.00088290 -0.00000063 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.012 0.25252304 0.00009266 -0.00012383 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.012 0.27178112 -0.00000498 -0.00000025 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.012 0.28112275 0.00021314 -0.00027326 -0.00000006 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.013 0.20480084 -0.00008884 0.00009028 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.013 0.22877350 -0.00009101 0.00010459 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.013 0.24170678 0.00127366 -0.00154852 -0.00000197 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.013 0.26096486 -0.00006224 0.00012903 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.013 0.27030649 -0.00010493 0.00016116 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.013 0.29818103 -0.00005115 0.00005037 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.014 0.17309620 -0.00009123 0.00005525 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.014 0.19706886 -0.00026645 0.00028988 -0.00000008 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.014 0.21000214 0.00000976 0.00001235 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.014 0.22926022 0.00010371 -0.00017651 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.014 0.23860185 0.00052311 -0.00059647 -0.00000031 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.014 0.26647639 0.00005525 -0.00010272 -0.00000001 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.014 0.28223516 0.00000391 0.00004145 0.00000000 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.014 0.29457385 -0.00016572 0.00027369 -0.00000005 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.015 0.16156317 0.00027043 -0.00023363 -0.00000006 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.015 0.18553583 0.00011698 -0.00008567 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.015 0.19846911 -0.00029200 0.00030878 -0.00000009 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.015 0.21772719 -0.00059027 0.00066956 -0.00000040 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.015 0.22706882 -0.00030801 0.00033745 -0.00000010 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.015 0.25494336 0.00031842 -0.00033758 -0.00000011 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.015 0.27070213 -0.00023956 0.00032495 -0.00000008 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.015 0.28304082 0.00042262 -0.00058431 -0.00000025 VJAIM 1 Mu1.0001 Se1.024 In1.017 In1.016 0.13203328 0.00010967 -0.00005273 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In1.017 In1.016 0.15600594 -0.00009752 0.00009989 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.017 In1.016 0.16893922 -0.00032850 0.00029570 -0.00000010 VJAIM 1 Mu1.0001 Se1.027 In1.017 In1.016 0.18819731 -0.00004879 0.00011107 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.017 In1.016 0.19753893 0.00008088 -0.00009416 -0.00000001 VJAIM 1 Mu1.0001 Se1.029 In1.017 In1.016 0.22541348 -0.00001095 0.00004385 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In1.017 In1.016 0.24117225 -0.00023357 0.00024766 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In1.017 In1.016 0.25351094 0.00039896 -0.00054750 -0.00000022 VJAIM 1 Mu1.0001 Se1.032 In1.017 In1.016 0.27477532 0.00012573 -0.00004378 -0.00000001 VJAIM 1 Mu1.0001 Se1.033 In1.017 In1.016 0.29100328 -0.00051659 0.00082486 -0.00000043 VJAIM 1 Mu1.0001 Se1.024 In2.006 In2.005 0.29929460 0.00008016 -0.00009048 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.005 0.29162743 -0.00014503 0.00020417 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In2.007 In2.006 0.24237974 -0.00041145 0.00048722 -0.00000020 VJAIM 1 Mu1.0001 Se1.025 In2.007 In2.006 0.26635240 -0.00007648 0.00011820 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In2.007 In2.006 0.27928568 0.00043397 -0.00057919 -0.00000025 VJAIM 1 Mu1.0001 Se1.027 In2.007 In2.006 0.29854376 0.00054330 -0.00067907 -0.00000037 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.005 0.25588908 -0.00000581 0.00001312 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.005 0.27986174 0.00001609 -0.00003235 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.005 0.29279502 -0.00002319 0.00004578 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.006 0.20664139 -0.00000956 0.00000159 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.006 0.23061404 -0.00002871 0.00004304 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.006 0.24354733 -0.00001167 0.00001036 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.006 0.26280541 0.00002538 -0.00002014 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In2.008 In2.006 0.27214704 0.00004868 -0.00005471 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In2.008 In2.007 0.19897422 0.00008155 -0.00008099 -0.00000001 VJAIM 1 Mu1.0001 Se1.025 In2.008 In2.007 0.22294688 -0.00000208 -0.00001244 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.008 In2.007 0.23588016 0.00003605 -0.00003221 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.008 In2.007 0.25513824 -0.00009922 0.00010903 -0.00000001 VJAIM 1 Mu1.0001 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Mu1.0001 Se1.025 In2.009 In2.008 0.16526656 -0.00003151 0.00001750 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In2.009 In2.008 0.17819984 0.00001702 -0.00000191 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In2.009 In2.008 0.19745793 -0.00014062 0.00014414 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In2.009 In2.008 0.20679955 -0.00018414 0.00020163 -0.00000004 VJAIM 1 Mu1.0001 Se1.029 In2.009 In2.008 0.23467409 0.00002440 -0.00002408 0.00000000 VJAIM 1 Mu1.0001 Se1.030 In2.009 In2.008 0.25043286 -0.00022457 0.00024967 -0.00000006 VJAIM 1 Mu1.0001 Se1.031 In2.009 In2.008 0.26277156 0.00030964 -0.00040001 -0.00000012 VJAIM 1 Mu1.0001 Se1.032 In2.009 In2.008 0.28403593 0.00009631 -0.00011735 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.016 0.28384342 -0.00012508 0.00017506 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.005 In1.017 0.27108300 -0.00058663 0.00076902 -0.00000045 VJAIM 1 Mu1.0001 Se2.015 In2.005 In1.017 0.29940753 -0.00031695 0.00049102 -0.00000016 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.27565864 0.00069728 -0.00084656 -0.00000059 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.26412561 -0.00040914 0.00049352 -0.00000020 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.29245014 -0.00041557 0.00050170 -0.00000021 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.23459572 0.00021072 -0.00025076 -0.00000005 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.26292025 -0.00034423 0.00041618 -0.00000014 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.22183531 0.00084174 -0.00094255 -0.00000079 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.25015984 0.00038770 -0.00045012 -0.00000017 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.29969611 0.00004358 -0.00008751 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.26799147 -0.00036899 0.00040678 -0.00000015 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.29631600 -0.00078837 0.00096694 -0.00000076 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.25645844 0.00040600 -0.00047406 -0.00000019 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.28478297 0.00071968 -0.00089322 -0.00000064 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.22692856 0.00008689 -0.00008683 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.25525308 0.00062365 -0.00076466 -0.00000048 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.21416814 -0.00035091 0.00036807 -0.00000013 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.24249267 0.00004322 -0.00012363 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.29376209 -0.00100499 0.00131078 -0.00000132 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.27477402 0.00015423 -0.00018130 -0.00000003 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.013 0.26395776 0.00012094 -0.00015259 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.29228229 -0.00018046 0.00023894 -0.00000004 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.23225312 0.00004029 -0.00003505 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.26057765 0.00030221 -0.00035501 -0.00000011 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.22072009 0.00006429 -0.00006485 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.24904462 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Mu1.0001 Se2.015 In2.009 In1.013 0.27034032 0.00085638 -0.00108947 -0.00000093 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.21031116 0.00003018 -0.00002968 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.014 0.23863568 -0.00049527 0.00055096 -0.00000027 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.014 0.28990510 -0.00012748 0.00017908 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.19877813 -0.00013106 0.00013139 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.22710265 -0.00058152 0.00067191 -0.00000039 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.27837207 -0.00076152 0.00095665 -0.00000073 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.16924824 0.00000349 0.00000309 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.016 0.19757277 -0.00100847 0.00106048 -0.00000107 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.016 0.24884219 -0.00065792 0.00082178 -0.00000054 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.016 0.27658918 0.00038623 -0.00047387 -0.00000018 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.15648783 0.00026769 -0.00023029 -0.00000006 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.017 0.18481236 -0.00119483 0.00121487 -0.00000145 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.017 0.23608177 -0.00026979 0.00034729 -0.00000009 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.017 0.26382876 0.00052849 -0.00065830 -0.00000035 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.017 0.29031299 0.00030750 -0.00043771 -0.00000013 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.017 0.29971496 -0.00020416 0.00027766 -0.00000006 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.014 0.26965943 -0.00004746 0.00006571 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.014 0.29363209 0.00011333 -0.00014673 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.015 0.25812640 -0.00003763 0.00004045 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.015 0.28209906 -0.00003354 0.00001513 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.015 0.29503234 -0.00032241 0.00042118 -0.00000014 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.016 0.22859651 -0.00001535 -0.00002269 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.016 0.25256917 -0.00001380 0.00000792 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.016 0.26550245 -0.00021444 0.00028744 -0.00000006 VJAIM 2 Mu2.0001 Se1.027 In2.004 In1.016 0.28476054 -0.00001707 -0.00002257 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.004 In1.016 0.29410216 0.00014831 -0.00017370 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.004 In1.017 0.21583610 -0.00004796 0.00002872 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.004 In1.017 0.23980876 0.00005276 -0.00006718 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.004 In1.017 0.25274204 0.00001058 -0.00000125 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.004 In1.017 0.27200012 0.00013770 -0.00018678 -0.00000003 VJAIM 2 Mu2.0001 Se1.028 In2.004 In1.017 0.28134175 0.00005579 -0.00005436 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.012 0.23697352 0.00009225 -0.00011623 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.012 0.26094618 -0.00012268 0.00013415 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.012 0.27387946 0.00036398 -0.00044318 -0.00000016 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.012 0.29313755 -0.00009053 0.00008187 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.013 0.22615726 0.00010580 -0.00012895 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.013 0.25012992 -0.00004131 0.00006101 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.013 0.26306320 0.00052076 -0.00064556 -0.00000034 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.013 0.28232129 -0.00017542 0.00023287 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.013 0.29166291 0.00036411 -0.00046661 -0.00000017 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.014 0.19445262 0.00004988 -0.00006243 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.014 0.21842528 -0.00005952 0.00007257 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.014 0.23135856 -0.00013788 0.00017971 -0.00000002 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.014 0.25061665 -0.00013159 0.00016485 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.014 0.25995827 -0.00003303 0.00002788 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.014 0.28783281 0.00002894 -0.00005446 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.015 0.18291959 0.00006702 -0.00006179 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.015 0.20689225 0.00006650 -0.00006684 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.015 0.21982553 0.00021788 -0.00025687 -0.00000006 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.015 0.23908362 0.00002315 -0.00005596 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.015 0.24842524 0.00009460 -0.00009798 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.015 0.27629979 0.00002957 -0.00001769 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.015 0.29205856 -0.00008236 0.00010191 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.016 0.15338971 0.00007680 -0.00006341 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.016 0.17736237 0.00008153 -0.00008626 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.016 0.19029565 0.00006521 -0.00008108 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.016 0.20955373 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Mu2.0001 Se1.030 In2.005 In1.017 0.24976826 -0.00016128 0.00018785 -0.00000003 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.017 0.26210695 -0.00011725 0.00014304 -0.00000002 VJAIM 2 Mu2.0001 Se1.032 In2.005 In1.017 0.28337133 0.00007500 -0.00012112 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.005 In1.017 0.29959929 -0.00012918 0.00016733 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.010 0.27066737 0.00086289 -0.00108890 -0.00000094 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.010 0.29464003 -0.00010746 0.00014689 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.011 0.25688244 0.00097670 -0.00118790 -0.00000116 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.011 0.28085510 -0.00004221 0.00005709 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.011 0.29378838 -0.00017323 0.00023010 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.012 0.18772583 -0.00009411 0.00012691 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.012 0.21169849 -0.00059716 0.00069716 -0.00000042 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.012 0.22463177 0.00082619 -0.00096813 -0.00000080 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.012 0.24388985 -0.00035814 0.00042408 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.012 0.25323148 0.00047087 -0.00061822 -0.00000029 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.012 0.28110602 -0.00006075 0.00013267 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.012 0.29686479 -0.00071988 0.00095045 -0.00000068 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.013 0.17690957 0.00034929 -0.00034793 -0.00000012 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.013 0.20088223 0.00022533 -0.00026870 -0.00000006 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.013 0.21381551 0.00113718 -0.00127857 -0.00000145 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.013 0.23307359 -0.00029768 0.00035690 -0.00000011 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.013 0.24241522 0.00054077 -0.00067596 -0.00000037 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.013 0.27028976 0.00008596 -0.00010775 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.013 0.28604853 -0.00014083 0.00015958 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.013 0.29838722 0.00006166 -0.00005160 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.014 0.14520493 0.00025265 -0.00022484 -0.00000006 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.014 0.16917759 -0.00000896 0.00000534 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.014 0.18211087 -0.00002376 0.00005791 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.014 0.20136895 -0.00038813 0.00038551 -0.00000015 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.014 0.21071058 -0.00039596 0.00043833 -0.00000017 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.014 0.23858512 0.00010728 -0.00012144 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.014 0.25434389 -0.00043390 0.00055166 -0.00000024 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.014 0.26668258 -0.00028364 0.00042449 -0.00000012 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.014 0.28794696 0.00041876 -0.00065209 -0.00000027 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.015 0.13367190 -0.00006575 0.00005823 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.015 0.15764456 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Mu2.0001 Se1.027 In2.006 In1.016 0.16030604 -0.00012701 0.00019896 -0.00000003 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.016 0.16964767 0.00049172 -0.00048204 -0.00000024 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.016 0.19752221 0.00000107 0.00003054 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.016 0.21328098 -0.00027476 0.00026010 -0.00000007 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.016 0.22561967 0.00002750 -0.00010439 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.016 0.24688405 -0.00019842 0.00039116 -0.00000008 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.016 0.26311201 -0.00018774 0.00043257 -0.00000008 VJAIM 2 Mu2.0001 Se1.034 In2.006 In1.016 0.27257113 -0.00022633 0.00039632 -0.00000009 VJAIM 2 Mu2.0001 Se1.035 In2.006 In1.016 0.27962764 -0.00001346 0.00016310 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.006 In1.016 0.28268523 -0.00003294 0.00004055 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.006 In1.016 0.29866559 -0.00020118 0.00049325 -0.00000010 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.017 0.09138160 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Se1.034 In2.007 In1.017 0.25214355 -0.00026000 0.00032876 -0.00000009 VJAIM 2 Mu2.0001 Se1.035 In2.007 In1.017 0.25920005 0.00019554 -0.00022395 -0.00000004 VJAIM 2 Mu2.0001 Se1.036 In2.007 In1.017 0.26225765 -0.00002720 0.00002528 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.007 In1.017 0.27823801 0.00012163 -0.00012013 -0.00000001 VJAIM 2 Mu2.0001 Se1.038 In2.007 In1.017 0.28984513 -0.00033979 0.00040781 -0.00000014 VJAIM 2 Mu2.0001 Se1.039 In2.007 In1.017 0.29563482 0.00007645 -0.00007135 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.010 0.22726185 0.00055478 -0.00065003 -0.00000036 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.010 0.25123451 -0.00014239 0.00017799 -0.00000003 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.010 0.26416779 0.00042012 -0.00052911 -0.00000022 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.010 0.28342587 -0.00022125 0.00030943 -0.00000007 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.010 0.29276750 -0.00010828 0.00015067 -0.00000002 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.011 0.21347692 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Se1.035 In2.008 In1.014 0.27728503 0.00004647 -0.00005942 0.00000000 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.014 0.28034263 -0.00011396 0.00015071 -0.00000002 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.014 0.29632298 0.00025309 -0.00037832 -0.00000010 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.015 0.09026638 0.00009457 -0.00005135 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.015 0.11423904 -0.00010068 0.00009105 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.015 0.12717232 0.00012842 -0.00010456 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.015 0.14643040 -0.00025274 0.00020816 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.015 0.15577203 0.00029303 -0.00027360 -0.00000008 VJAIM 2 Mu2.0001 Se1.029 In2.008 In1.015 0.18364657 0.00015389 -0.00013163 -0.00000002 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.015 0.19940534 -0.00016747 0.00020815 -0.00000003 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.015 0.21174403 -0.00004447 0.00001319 0.00000000 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.015 0.23300841 -0.00017119 0.00024024 -0.00000004 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.015 0.24923638 -0.00001198 0.00003024 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.015 0.25869550 -0.00038162 0.00047744 -0.00000018 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.015 0.26575200 0.00012700 -0.00018622 -0.00000002 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.015 0.26880960 -0.00031198 0.00038307 -0.00000012 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.015 0.28478995 -0.00047686 0.00054517 -0.00000026 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.015 0.29639708 -0.00043215 0.00051588 -0.00000022 VJAIM 2 Mu2.0001 Se1.024 In2.008 In1.016 0.06073649 0.00003264 -0.00000106 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.008 In1.016 0.08470915 -0.00010409 0.00005933 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.008 In1.016 0.09764243 -0.00000529 -0.00001024 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.008 In1.016 0.11690052 -0.00013870 0.00013772 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.008 In1.016 0.12624214 0.00035171 -0.00027205 -0.00000010 VJAIM 2 Mu2.0001 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Se1.036 In2.008 In1.017 0.22651930 0.00002861 -0.00003254 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.017 0.24249966 -0.00012183 0.00022270 -0.00000003 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.017 0.25410678 -0.00018564 0.00020687 -0.00000004 VJAIM 2 Mu2.0001 Se1.039 In2.008 In1.017 0.25989646 0.00025723 -0.00027029 -0.00000007 VJAIM 2 Mu2.0001 Se1.040 In2.008 In1.017 0.28744838 0.00061539 -0.00078057 -0.00000048 VJAIM 2 Mu2.0001 Se1.041 In2.008 In1.017 0.29623197 -0.00005605 0.00006654 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.009 0.28305308 0.00020238 -0.00026978 -0.00000005 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.010 0.20531989 -0.00001855 0.00001659 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.010 0.22929255 -0.00020371 0.00022033 -0.00000004 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.010 0.24222583 0.00071266 -0.00087636 -0.00000062 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.010 0.26148391 -0.00024148 0.00030808 -0.00000007 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.010 0.27082554 -0.00000382 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Se1.028 In2.009 In1.012 0.18788400 0.00060009 -0.00063644 -0.00000038 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.012 0.21575854 0.00003944 -0.00005571 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.012 0.23151731 0.00008101 -0.00009308 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.012 0.24385600 0.00041975 -0.00050352 -0.00000021 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.012 0.26512038 -0.00030286 0.00039142 -0.00000012 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.012 0.28134834 -0.00000035 -0.00000776 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.012 0.29080746 -0.00075951 0.00092930 -0.00000071 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.012 0.29786397 -0.00081354 0.00106357 -0.00000087 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.013 0.11156209 0.00039124 -0.00027208 -0.00000011 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.013 0.13553474 0.00017078 -0.00013623 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.013 0.14846803 0.00016071 -0.00013041 -0.00000002 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.013 0.16772611 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Mu2.0001 Se1.026 In2.009 In1.014 0.11676339 0.00023987 -0.00017382 -0.00000004 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.014 0.13602147 0.00044724 -0.00034896 -0.00000016 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.014 0.14536310 0.00002284 -0.00002504 0.00000000 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.014 0.17323764 -0.00023654 0.00022899 -0.00000005 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.014 0.18899641 0.00049023 -0.00050591 -0.00000025 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.014 0.20133510 0.00025606 -0.00027544 -0.00000007 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.014 0.22259948 0.00008313 -0.00005179 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.014 0.23882744 0.00039255 -0.00042993 -0.00000017 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.014 0.24828656 -0.00015474 0.00019365 -0.00000003 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.014 0.25534307 0.00070320 -0.00080271 -0.00000056 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.014 0.25840067 -0.00034433 0.00042764 -0.00000015 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.014 0.27438102 0.00036734 -0.00042833 -0.00000016 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.014 0.28598814 -0.00010666 0.00013635 -0.00000001 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.014 0.29177783 0.00018562 -0.00021508 -0.00000004 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.015 0.06832442 0.00002960 -0.00001460 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.015 0.09229708 -0.00006656 0.00003143 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.015 0.10523036 -0.00007542 0.00004960 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.015 0.12448844 -0.00006816 0.00005219 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.015 0.13383007 0.00063186 -0.00050063 -0.00000032 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.015 0.16170461 0.00000882 -0.00001941 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.015 0.17746338 -0.00005260 0.00003711 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.015 0.18980207 0.00058945 -0.00060447 -0.00000036 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.015 0.21106645 -0.00004613 0.00003878 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.015 0.22729441 0.00001286 -0.00004343 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.015 0.23675353 -0.00018084 0.00020405 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.015 0.24381004 0.00022608 -0.00026537 -0.00000006 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.015 0.24686764 -0.00042937 0.00049691 -0.00000021 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.015 0.26284799 0.00031275 -0.00036333 -0.00000011 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.015 0.27445511 -0.00014584 0.00019642 -0.00000003 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.015 0.28024480 -0.00063031 0.00080701 -0.00000051 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.016 0.03879453 -0.00008062 0.00001591 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.016 0.29652404 -0.00002107 0.00002154 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.016 0.06276719 0.00004933 -0.00002181 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.016 0.07570047 -0.00015180 0.00006984 -0.00000001 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.016 0.09495856 0.00003320 -0.00003224 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.016 0.10430018 0.00073111 -0.00047783 -0.00000035 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.016 0.13217472 -0.00006296 0.00004339 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.016 0.14793349 0.00011773 -0.00009318 -0.00000001 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.016 0.16027219 0.00037369 -0.00035287 -0.00000013 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.18153656 -0.00041064 0.00037564 -0.00000015 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.19776453 0.00027045 -0.00033424 -0.00000009 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.20722365 -0.00028264 0.00031537 -0.00000009 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.21428015 0.00054597 -0.00060586 -0.00000033 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.21733775 -0.00025723 0.00030311 -0.00000008 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.23331811 0.00057541 -0.00073343 -0.00000042 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.24492523 -0.00028578 0.00035235 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.25071491 -0.00055393 0.00060363 -0.00000033 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.016 0.27826683 0.00034713 -0.00043558 -0.00000015 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.016 0.28705042 0.00009288 -0.00011604 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.02603412 -0.00015578 0.00002498 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.28376362 0.00001401 -0.00001706 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.05000678 0.00004496 -0.00001429 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.017 0.06294006 0.00005206 -0.00001833 0.00000000 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.08219814 0.00030005 -0.00016078 -0.00000005 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.017 0.09153977 0.00066616 -0.00038094 -0.00000025 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.017 0.11941431 -0.00014266 0.00009629 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.13517308 0.00035749 -0.00028371 -0.00000010 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.14751177 0.00055607 -0.00049892 -0.00000028 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.16877615 -0.00002903 0.00003081 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.18500412 0.00042729 -0.00047403 -0.00000020 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.19446323 -0.00020769 0.00020077 -0.00000004 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.20151974 0.00064196 -0.00071022 -0.00000046 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.20457734 0.00004909 -0.00006426 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.22055769 0.00041678 -0.00049940 -0.00000021 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.23216481 -0.00028576 0.00033931 -0.00000010 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.23795450 -0.00041937 0.00047958 -0.00000020 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.26550641 0.00004296 -0.00005168 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.27429001 0.00036160 -0.00043172 -0.00000016 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.24504220 0.00008443 -0.00007982 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.013 In1.012 0.27336673 -0.00002363 0.00005417 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.010 0.29627910 -0.00026017 0.00035305 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.011 0.28249417 0.00040200 -0.00051730 -0.00000021 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.21333756 0.00028408 -0.00031317 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.24166209 0.00015319 -0.00017784 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.012 0.29293151 0.00004035 -0.00004933 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.20252130 -0.00054265 0.00057754 -0.00000031 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.23084583 -0.00027318 0.00030809 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In1.014 In1.013 0.28211525 0.00020544 -0.00024561 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.010 0.28474607 0.00033775 -0.00043653 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.011 0.27096115 -0.00034864 0.00043940 -0.00000015 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.011 0.29928567 0.00006083 -0.00006218 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.20180453 -0.00027541 0.00029210 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.23012906 -0.00001395 -0.00000036 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.012 0.28139848 -0.00003212 0.00003887 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.19098827 0.00025777 -0.00026439 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.21931280 0.00007907 -0.00009132 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.013 0.27058222 -0.00019747 0.00024001 -0.00000005 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.013 0.29832921 0.00009321 -0.00011033 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.15928363 -0.00039566 0.00035804 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.18760816 -0.00025145 0.00025054 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.23887758 0.00002867 -0.00003225 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.015 In1.014 0.26662457 -0.00023402 0.00028756 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In1.015 In1.014 0.29310879 0.00035446 -0.00044606 -0.00000016 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.25521619 0.00024574 -0.00029734 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.010 0.28354072 -0.00013075 0.00017419 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.24143126 -0.00023949 0.00029863 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.011 0.26975579 0.00009658 -0.00009906 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.17227465 -0.00018014 0.00016635 -0.00000003 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.20059918 0.00003908 -0.00006077 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.25186859 -0.00001831 0.00001619 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.012 0.27961558 0.00004066 -0.00003694 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.16145839 0.00014693 -0.00013221 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.18978292 -0.00005593 0.00004991 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.24105233 -0.00007202 0.00009758 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.013 0.26879932 0.00016257 -0.00018574 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.013 0.29528355 -0.00008680 0.00011727 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.12975375 -0.00036915 0.00028424 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.15807828 -0.00035194 0.00031727 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.20934769 0.00011188 -0.00011327 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.23709469 -0.00008188 0.00009955 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.014 0.26357891 0.00041830 -0.00051054 -0.00000021 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.014 0.27298088 0.00045759 -0.00057291 -0.00000026 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.014 0.27479061 0.00010622 -0.00013124 -0.00000001 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.014 0.29753334 -0.00028780 0.00037420 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.11822072 0.00007713 -0.00005591 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.14654525 0.00018109 -0.00015399 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.19781466 -0.00009827 0.00009454 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.22556166 -0.00011633 0.00012802 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.25204588 -0.00013741 0.00016686 -0.00000002 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.26144785 -0.00012425 0.00015197 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.26325758 -0.00029930 0.00036488 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In1.016 In1.015 0.28600031 0.00017018 -0.00021526 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.24245578 -0.00002079 0.00002463 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.010 0.27078030 0.00002068 -0.00000555 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.22867085 0.00009562 -0.00010129 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.25699538 0.00011413 -0.00013712 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.15951423 0.00007043 -0.00006067 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.18783876 0.00013494 -0.00015060 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.23910818 0.00000495 -0.00000327 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.26685517 -0.00008573 0.00011536 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.012 0.29333939 -0.00010697 0.00012805 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.14869797 -0.00024309 0.00021480 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.17702250 -0.00026389 0.00025162 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.22829192 0.00016462 -0.00017781 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.25603891 -0.00009137 0.00011916 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.013 0.28252313 0.00035994 -0.00045823 -0.00000016 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.013 0.29192510 0.00047273 -0.00061015 -0.00000029 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.013 0.29373484 -0.00014622 0.00018130 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.11699333 -0.00015225 0.00011068 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.14531786 -0.00027606 0.00024040 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.19658728 0.00014182 -0.00015310 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.22433427 0.00000237 0.00000054 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.25081850 0.00029148 -0.00036543 -0.00000011 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.26022046 0.00029046 -0.00036964 -0.00000011 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.26203020 -0.00013773 0.00017119 -0.00000002 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.014 0.28477293 -0.00026163 0.00033932 -0.00000009 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.10546030 0.00023192 -0.00015108 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.13378483 0.00036372 -0.00029176 -0.00000011 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.18505425 -0.00018611 0.00018981 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.21280124 0.00002653 -0.00003000 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.23928547 -0.00040576 0.00048363 -0.00000020 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.24868743 -0.00042263 0.00051333 -0.00000022 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.25049717 0.00022342 -0.00026702 -0.00000006 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.27323990 0.00036524 -0.00044954 -0.00000016 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.015 0.29367039 0.00053783 -0.00069503 -0.00000037 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.07593042 0.00019689 -0.00009434 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.10425495 0.00029623 -0.00019215 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.15552436 -0.00013916 0.00012455 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.18327136 0.00001328 -0.00001543 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.20975558 -0.00032575 0.00036004 -0.00000012 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.21915755 -0.00033389 0.00037986 -0.00000013 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.22096728 0.00014463 -0.00016876 -0.00000002 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.24371001 0.00028652 -0.00033972 -0.00000010 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.26414050 0.00039256 -0.00049257 -0.00000019 VJAIM 2 Mu2.0001 Se2.023 In1.017 In1.016 0.27329346 0.00043567 -0.00053480 -0.00000023 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.24319173 0.00103132 -0.00125256 -0.00000129 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.27151626 0.00051672 -0.00068320 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.23552457 0.00023448 -0.00030858 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.26384910 0.00012967 -0.00019200 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.18627687 -0.00073142 0.00071468 -0.00000052 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.21460140 -0.00010037 0.00003682 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.26587082 -0.00042579 0.00056859 -0.00000024 VJAIM 2 Mu2.0001 Se2.017 In2.007 In2.006 0.29361781 -0.00039613 0.00055747 -0.00000022 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.27499302 -0.00012587 0.00012437 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.19978621 0.00049861 -0.00056447 -0.00000028 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.22811074 0.00034515 -0.00041838 -0.00000014 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.27938016 0.00009168 -0.00003292 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.15053852 -0.00030986 0.00028038 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.17886305 0.00028812 -0.00028669 -0.00000008 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.23013246 -0.00009802 0.00013062 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.25787946 0.00009553 -0.00009522 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.006 0.28436368 0.00034024 -0.00044759 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.006 0.29376565 0.00011527 -0.00014577 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.006 0.29557538 -0.00007421 0.00011022 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.14287135 0.00013021 -0.00010083 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17119588 -0.00007105 0.00011672 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.22246530 0.00029022 -0.00034853 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25021229 0.00015149 -0.00018243 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.27669651 -0.00002163 0.00004938 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.28609848 -0.00003499 0.00005034 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.28790822 -0.00071294 0.00089413 -0.00000064 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.25305106 -0.00077554 0.00095419 -0.00000074 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.004 0.28137559 0.00055322 -0.00066812 -0.00000037 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.17784425 0.00001000 -0.00002386 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.20616878 -0.00008741 0.00011567 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.25743820 0.00022011 -0.00028380 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.005 0.28518519 -0.00012308 0.00013608 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.12859656 0.00080589 -0.00060252 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.15692109 0.00058759 -0.00052308 -0.00000031 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.20819050 -0.00031673 0.00030109 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.23593749 0.00027608 -0.00032388 -0.00000009 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.26242172 -0.00101219 0.00119989 -0.00000121 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.27182369 -0.00102967 0.00129012 -0.00000133 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.27363342 -0.00028944 0.00036511 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.006 0.29637615 0.00032032 -0.00040865 -0.00000013 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.12092939 -0.00111982 0.00081362 -0.00000091 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.14925392 -0.00033295 0.00027880 -0.00000009 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.20052333 -0.00002973 0.00003081 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.22827033 -0.00066994 0.00076541 -0.00000051 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.25475455 0.00087957 -0.00106823 -0.00000094 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.26415652 0.00115782 -0.00142763 -0.00000165 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.26596625 -0.00010943 0.00013740 -0.00000002 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.28870898 -0.00013139 0.00016383 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.08519104 -0.00009537 0.00005261 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.11351557 0.00026283 -0.00018102 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.16478498 -0.00020455 0.00018677 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.19253197 -0.00011419 0.00011378 -0.00000001 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.21901620 -0.00028322 0.00031609 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.22841817 -0.00008575 0.00011692 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23022790 0.00029234 -0.00033730 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.25297063 0.00032633 -0.00039434 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.27340112 -0.00059186 0.00072163 -0.00000043 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.28255407 -0.00008741 0.00010707 -0.00000001 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9967 1.9966 1.9914 1.9907 1.9905 1.9901 1.9897 1.9882 1.9875 1.9874 1 FE1 1s 0.3942 -0.1310 0.0155 -0.0511 0.0014 0.0014 0.0828 0.0084 0.0606 -0.0228 2 FE1 1s 0.6919 -0.2297 0.0255 -0.0955 0.0030 0.0027 0.1529 0.0161 0.1131 -0.0430 3 FE1 1s 0.4627 -0.1565 0.0355 -0.0751 0.0003 0.0016 0.1348 0.0128 0.1042 -0.0373 4 FE1 1s 0.0306 0.0059 0.0391 -0.0067 0.0206 0.0157 -0.0577 0.0291 0.0929 -0.0588 5 FE1 1s -0.0028 -0.0319 -0.0816 0.1555 -0.0982 -0.0331 0.0173 -0.1138 -0.2454 0.1812 6 FE1 1s -0.0052 0.0096 0.0103 -0.0316 -0.0160 -0.0174 0.0061 -0.0126 0.0738 0.0030 7 FE1 2px 0.0000 0.0000 0.0013 -0.0033 -0.0435 -0.0539 -0.0031 -0.0108 -0.0263 -0.0811 8 FE1 2px 0.0003 -0.0001 0.0089 -0.0216 -0.2854 -0.3542 -0.0207 -0.0710 -0.1751 -0.5391 9 FE1 2px -0.0002 0.0001 0.0068 -0.0120 -0.1480 -0.1839 -0.0107 -0.0225 -0.0981 -0.3029 10 FE1 2px 0.0004 -0.0009 -0.0012 -0.0015 -0.0250 -0.0080 -0.0013 0.0021 -0.0002 0.0079 11 FE1 2px 0.0035 -0.0018 -0.0145 -0.0017 -0.0740 -0.1198 -0.0072 -0.0894 0.0369 0.1421 12 FE1 2pz 0.0006 -0.0010 -0.0936 0.0278 0.0004 -0.0001 0.0010 0.0058 0.0424 -0.0177 13 FE1 2pz 0.0037 -0.0062 -0.6178 0.1839 0.0028 -0.0003 0.0069 0.0390 0.2839 -0.1186 14 FE1 2pz -0.0034 -0.0015 -0.3290 0.0861 0.0021 0.0007 0.0231 0.0254 0.1892 -0.0767 15 FE1 2pz 0.0246 -0.0246 -0.0918 0.0993 -0.0111 -0.0101 -0.0586 -0.0356 -0.2664 0.1043 16 FE1 2pz 0.0294 -0.0118 -0.0457 0.0513 0.0406 0.0321 -0.0819 0.0269 -0.1668 -0.0010 17 FE1 3d0 -0.0010 0.0081 0.0086 0.0523 -0.0069 -0.0087 -0.0110 0.0069 -0.0066 0.0057 18 FE1 3d0 0.0036 0.0032 0.0045 0.0179 -0.0044 -0.0049 -0.0031 0.0016 0.0092 0.0015 19 FE1 3d0 -0.0037 0.0263 0.0246 -0.0825 0.0505 0.0400 -0.0238 0.0626 0.1377 -0.1139 20 FE1 3d1+ 0.0001 -0.0005 -0.0026 -0.0038 -0.0051 -0.0139 0.0012 -0.0313 0.0083 0.0214 21 FE1 3d1+ 0.0001 -0.0002 -0.0029 -0.0024 -0.0157 -0.0260 0.0000 -0.0353 0.0119 0.0333 22 FE1 3d1+ -0.0020 0.0020 -0.0028 -0.0117 -0.0874 -0.1421 0.0109 -0.0942 0.0775 0.1580 23 FE1 3d2+ -0.0001 -0.0001 0.0009 0.0015 0.0086 0.0110 -0.0012 0.0232 -0.0089 -0.0178 24 FE1 3d2+ -0.0001 -0.0004 0.0008 0.0021 0.0145 0.0201 -0.0009 0.0249 -0.0128 -0.0259 25 FE1 3d2+ -0.0035 0.0034 0.0106 -0.0084 0.0248 -0.0130 0.0090 0.0379 0.0171 -0.0210 26 FE1 4f0 -0.0002 0.0000 -0.0022 0.0005 -0.0001 -0.0001 -0.0003 -0.0002 0.0015 0.0004 27 FE1 4f1+ -0.0001 0.0000 0.0006 -0.0001 0.0017 0.0025 0.0003 0.0010 0.0011 0.0033 28 FE1 4f2+ 0.0001 0.0000 -0.0002 0.0002 0.0007 0.0005 -0.0002 -0.0005 -0.0005 -0.0004 29 FE1 4f3+ 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0005 -0.0001 30 FE2 1s 0.1280 0.4005 -0.0143 0.0162 -0.0037 0.0006 0.0752 -0.0026 -0.0560 0.0162 31 FE2 1s 0.2276 0.7123 -0.0286 0.0297 -0.0070 0.0013 0.1420 -0.0056 -0.1123 0.0327 32 FE2 1s 0.1425 0.4535 -0.0133 0.0288 -0.0050 -0.0003 0.1176 -0.0016 -0.0728 0.0207 33 FE2 1s 0.0203 0.0291 0.0165 0.0494 -0.0160 -0.0077 -0.0957 -0.0235 -0.0031 0.0232 34 FE2 1s -0.0026 0.0227 0.0591 -0.1533 0.1069 0.0403 -0.0268 0.1178 0.1951 -0.1762 35 FE2 1s 0.0102 -0.0056 -0.0199 0.0269 0.0114 0.0111 -0.0245 0.0064 -0.0748 0.0067 36 FE2 2px 0.0000 -0.0001 -0.0008 -0.0019 -0.0678 0.0697 -0.0011 -0.0219 0.0011 -0.0083 37 FE2 2px -0.0002 -0.0005 -0.0052 -0.0127 -0.4488 0.4618 -0.0075 -0.1463 0.0071 -0.0552 38 FE2 2px -0.0001 -0.0003 -0.0024 -0.0067 -0.2282 0.2350 -0.0044 -0.0617 0.0024 -0.0292 39 FE2 2px -0.0002 -0.0004 -0.0022 0.0009 -0.0544 -0.0031 0.0028 -0.0192 0.0126 0.0405 40 FE2 2px 0.0000 -0.0008 -0.0016 0.0032 -0.0349 0.0824 0.0031 -0.0391 -0.0147 -0.0304 41 FE2 2pz 0.0003 -0.0014 0.0246 0.0875 -0.0050 -0.0034 0.0370 0.0023 0.0172 -0.0055 42 FE2 2pz 0.0019 -0.0091 0.1628 0.5795 -0.0329 -0.0230 0.2457 0.0151 0.1151 -0.0370 43 FE2 2pz 0.0019 -0.0007 0.0873 0.2907 -0.0167 -0.0122 0.1129 0.0089 0.0792 -0.0246 44 FE2 2pz 0.0048 -0.0372 -0.0044 0.1340 -0.0117 -0.0091 0.0315 -0.0247 -0.2053 0.0777 45 FE2 2pz -0.0004 -0.0211 0.0021 0.0399 0.0153 0.0087 0.0358 0.0139 -0.0780 0.0024 46 FE2 3d0 0.0039 0.0027 0.0088 -0.0028 -0.0002 -0.0019 -0.0077 0.0031 0.0108 -0.0028 47 FE2 3d0 0.0039 0.0022 0.0029 0.0013 0.0010 0.0000 -0.0117 0.0000 -0.0098 0.0026 48 FE2 3d0 0.0103 -0.0307 -0.0403 0.0794 -0.0281 -0.0132 -0.0110 -0.0444 -0.1637 0.0862 49 FE2 3d1+ 0.0011 0.0024 0.0014 -0.0019 0.0076 -0.0251 -0.0046 0.0470 0.0015 0.0068 50 FE2 3d1+ 0.0005 0.0009 0.0002 -0.0021 0.0103 -0.0272 -0.0046 0.0388 0.0019 0.0074 51 FE2 3d1+ -0.0007 0.0010 0.0004 -0.0023 0.0030 -0.1027 0.0033 0.0047 0.0278 0.0680 52 FE2 3d2+ 0.0009 0.0040 -0.0012 -0.0003 0.0075 -0.0137 0.0004 0.0244 0.0009 0.0077 53 FE2 3d2+ 0.0004 0.0015 -0.0002 -0.0004 0.0068 -0.0184 -0.0001 0.0193 0.0020 0.0092 54 FE2 3d2+ 0.0023 0.0019 0.0007 -0.0009 0.0526 0.0522 -0.0145 0.0633 -0.0284 -0.0741 55 FE2 4f0 0.0001 0.0001 0.0008 0.0025 -0.0012 0.0010 0.0014 -0.0001 0.0005 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0009 0.0032 0.0024 -0.0032 0.0013 0.0014 0.0007 0.0002 57 FE2 4f2+ 0.0000 0.0001 -0.0007 -0.0026 0.0010 -0.0012 -0.0012 0.0010 -0.0002 0.0005 58 FE2 4f3+ 0.0000 0.0000 -0.0002 -0.0010 0.0000 0.0001 -0.0009 0.0000 -0.0002 0.0001 59 H1 1s 0.0002 0.0003 0.0056 0.0117 -0.0232 -0.0061 -0.0477 0.0833 0.0195 0.0181 60 H1 1s 0.0015 0.0001 -0.0162 -0.0040 -0.0412 -0.0192 -0.0156 -0.0425 0.0073 0.0529 61 H23 1s 0.0010 0.0003 0.0105 0.0269 0.0246 0.0076 -0.0894 -0.0850 0.0396 -0.0329 62 H23 1s 0.0037 0.0023 -0.0232 -0.0011 0.0430 0.0212 -0.0420 0.0370 -0.0403 -0.0411 63 O1 1s -0.0211 -0.0098 -0.0709 -0.0760 0.1552 0.0288 0.1946 -0.3127 -0.0798 -0.0561 64 O1 1s 0.0237 0.0105 0.0796 0.0884 -0.2222 -0.0491 -0.2254 0.3303 0.1061 0.1032 65 O1 2px -0.0104 -0.0050 -0.0231 -0.0128 0.0208 -0.0001 -0.0077 0.0279 0.0052 0.0148 66 O1 2px -0.0104 -0.0058 -0.0141 -0.0110 0.0426 0.0079 0.0073 0.0307 0.0007 -0.0127 67 O1 2px -0.0008 -0.0001 0.0160 0.0088 0.0578 0.0233 -0.0034 0.0804 -0.0077 -0.0604 68 O1 2pz 0.0070 -0.0136 0.0121 -0.0078 0.0003 -0.0499 -0.0225 0.0175 -0.0088 0.0040 69 O1 2pz 0.0059 -0.0101 0.0082 -0.0055 -0.0033 -0.0593 -0.0204 0.0088 -0.0046 0.0191 70 O1 2pz -0.0112 0.0322 0.0551 -0.1134 0.0657 0.1219 -0.0081 0.0902 0.1768 -0.2063 71 O1 3d0 0.0001 0.0001 -0.0009 -0.0008 0.0002 0.0005 0.0020 -0.0046 -0.0010 -0.0008 72 O1 3d1+ -0.0003 0.0009 0.0002 0.0004 -0.0003 0.0036 0.0003 0.0013 0.0025 -0.0020 73 O1 3d2+ 0.0007 0.0004 0.0029 0.0031 -0.0058 -0.0011 -0.0073 0.0117 0.0030 0.0026 74 O23 1s -0.0420 -0.0201 -0.1394 -0.1727 -0.1523 -0.0297 0.3501 0.3154 -0.1678 0.1186 75 O23 1s 0.0489 0.0247 0.1632 0.2062 0.2222 0.0532 -0.4164 -0.3318 0.1791 -0.1786 76 O23 2px 0.0111 0.0053 0.0242 0.0104 -0.0374 -0.0031 0.0059 0.0255 0.0028 0.0172 77 O23 2px 0.0109 0.0065 0.0179 0.0098 -0.0115 0.0011 -0.0102 0.0271 -0.0041 -0.0013 78 O23 2px -0.0003 0.0056 0.0034 -0.0048 0.1280 0.0565 -0.0060 0.1627 -0.0540 -0.1335 79 O23 2py 0.0162 0.0085 0.0384 0.0266 0.0400 -0.0028 0.0194 0.0182 -0.0079 0.0116 80 O23 2py 0.0179 0.0096 0.0226 0.0288 0.0478 0.0005 -0.0119 0.0126 -0.0244 0.0047 81 O23 2py -0.0014 -0.0012 -0.0190 -0.0071 -0.0254 -0.0272 0.0123 -0.0226 -0.0128 0.0501 82 O23 2pz 0.0137 -0.0246 0.0202 -0.0136 -0.0011 0.0490 -0.0366 -0.0159 -0.0141 0.0052 83 O23 2pz 0.0108 -0.0196 0.0155 -0.0070 0.0034 0.0625 -0.0309 -0.0055 -0.0256 -0.0115 84 O23 2pz -0.0287 0.0707 0.1130 -0.2597 0.0282 -0.0976 0.0088 0.0506 0.5219 -0.1063 85 O23 3d2- 0.0012 0.0007 0.0052 0.0058 0.0040 0.0006 -0.0117 -0.0107 0.0058 -0.0040 86 O23 3d1- 0.0005 -0.0015 -0.0003 -0.0003 0.0000 0.0042 -0.0004 0.0007 -0.0058 0.0005 87 O23 3d0 0.0003 0.0002 -0.0016 -0.0016 -0.0001 -0.0005 0.0037 0.0045 -0.0021 0.0015 88 O23 3d1+ 0.0002 -0.0009 0.0001 -0.0003 -0.0003 -0.0001 -0.0001 -0.0005 -0.0024 0.0012 89 O23 3d2+ -0.0007 -0.0004 -0.0029 -0.0035 -0.0043 -0.0007 0.0068 0.0059 -0.0031 0.0022 90 N12 1s 0.0162 -0.0047 -0.0360 0.0263 -0.0301 -0.0375 -0.0454 -0.0415 -0.0607 0.0733 91 N12 2px -0.0348 0.0106 0.0842 -0.0631 0.0733 0.0896 0.1064 0.1014 0.1459 -0.1798 92 N12 2px -0.0331 0.0129 0.0853 -0.0626 0.1319 0.1679 0.0925 0.1535 0.1124 -0.2716 93 N12 2py -0.0604 0.0184 0.1465 -0.1093 0.1311 0.1612 0.1848 0.1786 0.2514 -0.3178 94 N12 2py -0.0558 0.0235 0.1383 -0.1153 0.1349 0.1503 0.1601 0.1847 0.2522 -0.3137 95 N12 2pz -0.0489 0.0151 0.1180 -0.0872 0.1072 0.1313 0.1496 0.1458 0.2022 -0.2584 96 N12 2pz -0.0625 0.0169 0.1520 -0.1076 0.1116 0.1463 0.1910 0.1583 0.2615 -0.2947 97 N3 1s 0.0076 -0.0022 -0.0133 0.0167 0.0324 0.0399 -0.0237 0.0316 -0.0586 -0.0364 98 N3 2px 0.0191 -0.0057 -0.0361 0.0459 0.0861 0.1057 -0.0637 0.0843 -0.1601 -0.0974 99 N3 2px 0.0108 -0.0063 -0.0204 0.0425 0.0993 0.1228 -0.0376 0.1015 -0.1495 -0.1280 100 N3 2pz -0.0358 0.0108 0.0667 -0.0866 -0.1737 -0.2130 0.1204 -0.1711 0.3106 0.2021 101 N3 2pz -0.0467 0.0130 0.0868 -0.1063 -0.2126 -0.2678 0.1535 -0.2081 0.3845 0.2496 102 N45 1s 0.0047 0.0139 -0.0047 -0.0302 -0.0136 0.0196 -0.0352 -0.0153 0.0384 -0.0134 103 N45 2px -0.0098 -0.0303 0.0106 0.0730 0.0325 -0.0457 0.0826 0.0364 -0.0975 0.0333 104 N45 2px -0.0078 -0.0295 0.0059 0.0694 0.0495 -0.1028 0.0681 0.0428 -0.0875 0.0618 105 N45 2py -0.0170 -0.0524 0.0185 0.1261 0.0602 -0.0839 0.1423 0.0665 -0.1686 0.0573 106 N45 2py -0.0108 -0.0477 0.0071 0.1141 0.0575 -0.0589 0.1044 0.0631 -0.1685 0.0433 107 N45 2pz 0.0136 0.0424 -0.0148 -0.1007 -0.0501 0.0691 -0.1143 -0.0549 0.1357 -0.0462 108 N45 2pz 0.0173 0.0470 -0.0223 -0.1279 -0.0488 0.0826 -0.1396 -0.0571 0.1535 -0.0601 109 N6 1s 0.0026 0.0075 -0.0016 -0.0160 0.0177 -0.0201 -0.0202 0.0190 0.0203 -0.0041 110 N6 2px 0.0110 0.0330 -0.0069 -0.0774 0.0880 -0.0967 -0.0957 0.0952 0.1011 -0.0236 111 N6 2px 0.0080 0.0312 0.0001 -0.0734 0.1043 -0.1034 -0.0791 0.1105 0.0998 -0.0321 112 N6 2pz 0.0077 0.0230 -0.0048 -0.0531 0.0634 -0.0693 -0.0664 0.0681 0.0697 -0.0165 113 N6 2pz 0.0090 0.0251 -0.0077 -0.0648 0.0606 -0.0877 -0.0756 0.0639 0.0850 -0.0036 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9856 1.9850 1.9815 1.9745 1.9730 1.9715 1.9691 1.9681 1.8537 1.0184 1 FE1 1s 0.0107 0.0015 0.0028 0.0349 -0.0398 0.0076 0.0170 0.0092 -0.0035 0.0004 2 FE1 1s 0.0136 0.0022 0.0047 0.0705 -0.0816 0.0156 0.0319 0.0183 -0.0062 0.0017 3 FE1 1s 0.0437 0.0054 -0.0024 0.0555 -0.0587 0.0115 0.0440 0.0186 -0.0143 -0.0039 4 FE1 1s -0.0229 -0.0154 0.0640 -0.0923 0.0640 -0.0183 -0.1489 -0.0469 0.0493 0.0168 5 FE1 1s 0.0756 0.1239 -0.0180 0.1894 -0.1302 0.0239 0.3468 0.0887 -0.0124 0.0027 6 FE1 1s -0.0387 0.0056 0.0013 0.0023 0.0035 -0.0002 -0.0153 -0.0098 0.0063 -0.0008 7 FE1 2px 0.0000 0.0012 -0.0005 0.0066 0.0014 -0.0131 0.0011 -0.0076 -0.0005 -0.0005 8 FE1 2px 0.0001 0.0078 -0.0031 0.0451 0.0098 -0.0898 0.0074 -0.0529 -0.0034 -0.0036 9 FE1 2px 0.0008 0.0017 -0.0021 0.0173 0.0009 -0.0437 0.0038 -0.0201 -0.0008 0.0045 10 FE1 2px -0.0018 0.0298 -0.0067 -0.0042 0.0164 0.0502 -0.0247 0.0635 -0.0006 0.0088 11 FE1 2px -0.0017 -0.0618 -0.0090 0.0178 0.0110 0.0026 -0.0032 -0.0119 -0.0043 -0.0237 12 FE1 2pz 0.0181 0.0013 0.0005 -0.0101 0.0130 -0.0023 -0.0011 -0.0014 -0.0002 0.0001 13 FE1 2pz 0.1216 0.0087 0.0039 -0.0697 0.0893 -0.0161 -0.0074 -0.0100 -0.0012 0.0010 14 FE1 2pz 0.0729 0.0063 0.0035 -0.0393 0.0478 -0.0081 -0.0138 -0.0085 0.0029 0.0012 15 FE1 2pz 0.0225 -0.0047 -0.0226 0.0582 -0.0287 0.0080 0.1373 0.0431 -0.0516 -0.0270 16 FE1 2pz -0.0264 -0.0309 -0.0003 -0.0254 0.0136 -0.0015 -0.0258 0.0021 -0.0123 -0.0026 17 FE1 3d0 -0.0198 -0.0235 0.8091 0.0327 -0.0266 -0.0039 -0.1566 -0.0574 0.0686 0.0686 18 FE1 3d0 -0.0172 -0.0085 0.3192 0.0122 -0.0103 -0.0024 -0.0678 -0.0250 0.0356 0.0271 19 FE1 3d0 -0.1214 -0.0227 0.0503 -0.0407 0.0053 -0.0006 -0.1372 -0.0308 0.0242 0.0200 20 FE1 3d1+ 0.0013 -0.0020 -0.0622 0.0242 0.0122 -0.0469 0.0148 -0.0180 -0.0114 0.5338 21 FE1 3d1+ -0.0002 -0.0043 -0.0267 0.0173 0.0090 -0.0227 0.0084 -0.0195 -0.0059 0.1708 22 FE1 3d1+ 0.0162 -0.0820 0.0010 0.0085 -0.0081 -0.0314 0.0232 -0.0407 0.0027 -0.0556 23 FE1 3d2+ -0.0006 0.0010 0.0059 0.0127 0.0185 0.0428 -0.0098 0.0222 0.0000 -0.1363 24 FE1 3d2+ -0.0009 0.0057 0.0036 0.0124 0.0144 0.0256 -0.0082 0.0151 -0.0008 -0.0376 25 FE1 3d2+ 0.0136 -0.0879 -0.0040 -0.0236 -0.0161 0.0101 0.0092 0.0192 0.0063 0.0229 26 FE1 4f0 0.0008 0.0000 -0.0008 -0.0006 0.0005 -0.0001 -0.0012 -0.0005 0.0006 0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0001 -0.0008 -0.0004 0.0014 0.0004 -0.0005 0.0000 0.0002 28 FE1 4f2+ -0.0002 0.0000 0.0000 -0.0008 -0.0010 -0.0019 0.0003 -0.0003 0.0000 -0.0003 29 FE1 4f3+ 0.0004 0.0000 -0.0002 -0.0007 0.0006 -0.0001 -0.0011 -0.0005 0.0003 0.0001 30 FE2 1s 0.0713 0.0033 -0.0190 0.0062 -0.0257 0.0071 -0.0594 -0.0166 0.0028 0.0026 31 FE2 1s 0.1354 0.0071 -0.0407 0.0135 -0.0547 0.0148 -0.1245 -0.0352 0.0051 0.0053 32 FE2 1s 0.1320 0.0012 -0.0206 0.0053 -0.0345 0.0103 -0.0971 -0.0290 0.0098 0.0045 33 FE2 1s -0.0148 0.0165 0.0462 0.0318 0.0521 -0.0194 0.3333 0.1031 -0.0638 -0.0293 34 FE2 1s -0.0883 -0.1248 -0.0125 -0.1722 0.0970 -0.0122 -0.4058 -0.1042 0.0151 0.0018 35 FE2 1s 0.0026 -0.0077 -0.0024 -0.0042 -0.0022 -0.0014 0.0199 0.0111 -0.0049 -0.0006 36 FE2 2px 0.0010 -0.0504 -0.0013 0.0069 0.0055 -0.0033 -0.0073 0.0149 -0.0002 -0.0001 37 FE2 2px 0.0070 -0.3404 -0.0092 0.0478 0.0382 -0.0229 -0.0505 0.1041 -0.0017 -0.0006 38 FE2 2px 0.0046 -0.1850 -0.0048 0.0160 0.0119 -0.0118 -0.0190 0.0379 0.0008 0.0005 39 FE2 2px -0.0001 0.0686 0.0062 -0.0307 -0.0373 -0.0107 0.0546 -0.1127 0.0081 -0.0163 40 FE2 2px -0.0149 0.2346 0.0090 0.0140 0.0196 0.0300 -0.0007 -0.0027 -0.0072 -0.0037 41 FE2 2pz -0.0486 -0.0028 -0.0123 0.0039 -0.0099 0.0022 -0.0141 -0.0033 -0.0003 -0.0002 42 FE2 2pz -0.3280 -0.0186 -0.0838 0.0270 -0.0685 0.0150 -0.0979 -0.0231 -0.0022 -0.0014 43 FE2 2pz -0.1909 -0.0090 -0.0359 0.0086 -0.0271 0.0059 -0.0495 -0.0131 0.0062 0.0025 44 FE2 2pz 0.2505 -0.0064 0.0216 0.0262 0.0313 -0.0070 0.1855 0.0523 -0.0569 -0.0272 45 FE2 2pz 0.1283 -0.0221 -0.0013 -0.0305 0.0085 -0.0053 -0.0238 -0.0004 -0.0044 -0.0031 46 FE2 3d0 -0.0045 -0.0053 0.0355 -0.0595 0.0383 -0.0061 -0.0697 -0.0240 -0.7566 -0.3605 47 FE2 3d0 -0.0046 -0.0030 0.0108 -0.0206 0.0190 -0.0042 -0.0193 -0.0068 -0.2132 -0.0935 48 FE2 3d0 0.0741 0.0385 0.0070 0.0471 0.0128 0.0108 0.0374 -0.0079 -0.0204 -0.0105 49 FE2 3d1+ 0.0035 -0.1105 -0.0010 -0.0668 -0.0505 0.0251 0.0490 -0.1263 -0.2760 0.2722 50 FE2 3d1+ 0.0022 -0.1019 -0.0024 -0.0374 -0.0339 0.0077 0.0309 -0.0682 -0.0731 0.0707 51 FE2 3d1+ 0.0237 -0.2032 -0.0036 -0.0242 -0.0347 -0.0282 0.0304 -0.0246 0.0114 -0.0229 52 FE2 3d2+ 0.0036 -0.0690 -0.0087 0.0387 0.0065 0.0139 0.0484 -0.1266 0.3658 -0.5416 53 FE2 3d2+ 0.0048 -0.0657 -0.0041 0.0207 0.0072 0.0059 0.0215 -0.0709 0.0962 -0.1310 54 FE2 3d2+ -0.0219 -0.0241 -0.0002 -0.0108 -0.0049 0.0049 -0.0008 -0.0422 0.0009 0.0355 55 FE2 4f0 -0.0021 -0.0018 0.0004 -0.0004 0.0000 -0.0001 -0.0026 -0.0006 0.0009 0.0003 56 FE2 4f1+ -0.0019 0.0031 -0.0002 -0.0008 -0.0006 0.0019 0.0001 -0.0007 0.0002 -0.0002 57 FE2 4f2+ 0.0007 0.0025 0.0003 0.0007 0.0009 0.0013 0.0011 -0.0025 -0.0005 0.0008 58 FE2 4f3+ 0.0015 0.0001 0.0004 0.0004 0.0001 0.0000 0.0023 0.0006 -0.0003 -0.0002 59 H1 1s 0.0240 0.0122 -0.0058 0.1185 -0.0876 -0.1508 -0.0801 0.0500 -0.0144 -0.0160 60 H1 1s -0.0304 0.0647 0.0001 0.0517 -0.0315 -0.0558 -0.0414 0.0139 -0.0083 -0.0268 61 H23 1s 0.0457 -0.0011 0.0004 0.0796 -0.2124 0.2082 -0.0631 -0.0731 -0.0164 0.0058 62 H23 1s -0.0528 -0.0608 -0.0013 0.0297 -0.0950 0.0830 -0.0327 -0.0290 -0.0005 0.0254 63 O1 1s -0.1029 -0.0497 0.0141 -0.0134 -0.0122 -0.0492 -0.0174 0.0177 -0.0057 -0.0302 64 O1 1s 0.1183 0.1121 -0.0361 0.0322 0.0490 0.1049 0.0247 -0.0305 0.0067 0.0525 65 O1 2px 0.0048 0.0091 -0.0243 0.2448 -0.1835 -0.3203 -0.1735 0.1100 -0.0267 -0.0367 66 O1 2px 0.0186 -0.0285 -0.0046 0.1942 -0.1473 -0.2700 -0.1466 0.0908 -0.0274 -0.0427 67 O1 2px 0.0326 -0.0848 0.0192 0.0214 -0.0153 -0.0601 -0.0129 0.0217 -0.0017 -0.0020 68 O1 2pz 0.0219 -0.0165 -0.0352 -0.1213 0.1367 0.1807 -0.3940 0.2921 0.0606 0.0220 69 O1 2pz 0.0184 -0.0400 -0.0273 -0.1032 0.1069 0.1444 -0.3123 0.2376 0.0543 0.0234 70 O1 2pz -0.1313 0.1137 0.0122 -0.0781 0.0585 0.0440 -0.1988 -0.0029 0.0249 0.0400 71 O1 3d0 -0.0016 0.0002 -0.0010 -0.0044 0.0037 0.0074 0.0069 -0.0049 0.0008 0.0007 72 O1 3d1+ -0.0012 0.0029 0.0011 -0.0013 0.0012 0.0028 0.0022 -0.0008 0.0004 0.0020 73 O1 3d2+ 0.0039 0.0027 0.0009 0.0086 -0.0047 -0.0097 -0.0045 0.0025 -0.0014 -0.0016 74 O23 1s -0.2099 0.0230 0.0132 0.0001 0.0128 0.0497 -0.0063 -0.0205 -0.0056 0.0254 75 O23 1s 0.2420 -0.0786 -0.0522 -0.0342 -0.0201 -0.1062 0.0194 0.0363 0.0207 -0.0419 76 O23 2px -0.0030 0.0234 0.0380 -0.5981 -0.1902 -0.4017 0.1156 0.2355 0.0775 -0.0601 77 O23 2px -0.0141 -0.0133 0.0171 -0.4912 -0.1662 -0.3404 0.0934 0.1978 0.0758 -0.0526 78 O23 2px -0.0179 -0.1959 -0.0156 -0.1156 -0.0846 -0.0843 0.0226 0.0482 0.0263 0.0387 79 O23 2py -0.0017 -0.0189 0.0078 0.1581 0.6218 -0.2778 0.0854 0.0446 -0.0113 0.0149 80 O23 2py -0.0216 -0.0392 -0.0158 0.1361 0.4978 -0.2277 0.0800 0.0383 -0.0049 0.0052 81 O23 2py -0.0288 0.0091 -0.0342 0.0514 0.0658 -0.0315 -0.0016 0.0034 0.0000 -0.0230 82 O23 2pz 0.0286 0.0284 -0.0793 -0.2160 0.0857 -0.2023 -0.4179 -0.5836 0.0823 0.0362 83 O23 2pz 0.0222 0.0509 -0.0559 -0.1760 0.0747 -0.1660 -0.3345 -0.4698 0.0698 0.0266 84 O23 2pz -0.2086 -0.2201 -0.0003 -0.1492 0.0732 -0.0676 -0.3366 -0.1477 0.0523 -0.0095 85 O23 3d2- 0.0068 -0.0012 0.0023 0.0047 -0.0102 0.0127 -0.0028 -0.0046 -0.0016 0.0008 86 O23 3d1- 0.0013 0.0031 -0.0016 -0.0012 -0.0032 0.0024 -0.0017 -0.0006 -0.0012 0.0016 87 O23 3d0 -0.0027 -0.0007 -0.0020 -0.0025 0.0088 -0.0094 0.0060 0.0082 0.0003 -0.0003 88 O23 3d1+ 0.0014 0.0006 -0.0012 0.0027 0.0013 0.0024 -0.0019 -0.0023 -0.0003 -0.0002 89 O23 3d2+ -0.0039 0.0010 -0.0012 -0.0013 0.0079 -0.0039 0.0021 0.0009 0.0000 0.0001 90 N12 1s -0.0324 -0.0077 -0.0040 0.0104 -0.0033 -0.0019 0.0105 -0.0012 -0.0038 -0.0064 91 N12 2px 0.0755 0.0163 0.0036 -0.0253 0.0107 0.0070 -0.0264 0.0062 0.0087 0.0221 92 N12 2px 0.0505 0.0424 0.0173 -0.0320 0.0116 -0.0034 -0.0445 -0.0014 0.0087 0.0462 93 N12 2py 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No. 1.0018 0.9911 0.1586 0.0239 0.0216 0.0208 0.0189 0.0177 0.0171 0.0128 1 FE1 1s -0.0004 -0.0021 -0.0001 0.0286 -0.1088 0.0156 -0.0012 0.0241 0.0101 0.0641 2 FE1 1s -0.0007 -0.0049 -0.0005 0.0766 -0.2898 0.0415 -0.0043 0.0556 0.0244 0.1951 3 FE1 1s -0.0013 -0.0041 0.0004 0.0263 -0.0850 0.0129 0.0032 0.0511 0.0188 -0.0227 4 FE1 1s 0.0068 0.0096 -0.0106 -0.1927 0.6297 -0.0594 -0.0083 -0.2475 -0.0945 -0.3176 5 FE1 1s -0.0157 0.0375 0.0649 1.1117 -0.8833 0.0420 -0.0108 0.3251 -0.0255 -0.1349 6 FE1 1s -0.0034 0.0091 0.0030 0.0176 -0.0317 -0.0045 -0.0027 0.0041 -0.0088 -0.0037 7 FE1 2px 0.0000 0.0016 -0.0001 -0.0006 -0.0016 -0.0094 -0.0082 0.0026 -0.0165 0.0001 8 FE1 2px -0.0003 0.0117 -0.0005 -0.0052 -0.0126 -0.0755 -0.0679 0.0216 -0.1369 0.0003 9 FE1 2px 0.0024 -0.0027 -0.0013 0.0026 0.0047 0.0243 0.0052 -0.0059 0.0337 0.0007 10 FE1 2px 0.0020 -0.0281 0.0338 0.0005 0.0096 0.0420 0.1870 -0.0686 0.3536 0.0034 11 FE1 2px -0.0161 0.0306 -0.0134 -0.0127 -0.0081 -0.0561 -0.0115 -0.0005 0.0018 -0.0014 12 FE1 2pz 0.0000 -0.0004 -0.0001 0.0034 0.0141 -0.0019 0.0005 -0.0057 -0.0013 -0.0072 13 FE1 2pz 0.0002 -0.0031 -0.0004 0.0268 0.1157 -0.0161 0.0040 -0.0466 -0.0108 -0.0622 14 FE1 2pz 0.0001 0.0001 0.0006 -0.0162 -0.0029 -0.0002 -0.0011 0.0110 -0.0003 0.0262 15 FE1 2pz -0.0012 -0.0048 0.0026 0.0778 -0.1920 0.0018 0.0092 0.1176 0.0491 0.0432 16 FE1 2pz 0.0087 -0.0194 -0.0146 -0.2016 0.1594 -0.0066 0.0057 -0.0749 0.0127 0.0657 17 FE1 3d0 -0.0086 -0.0310 0.0086 -0.1546 -0.0821 0.0107 0.0280 0.4009 0.1031 -0.3699 18 FE1 3d0 -0.0041 -0.0037 0.0016 0.1309 0.0769 -0.0077 -0.0382 -0.5142 -0.1391 0.5798 19 FE1 3d0 0.0085 -0.0180 -0.0120 -0.1799 0.1165 0.0195 -0.0039 -0.1861 -0.0139 0.1282 20 FE1 3d1+ -0.2014 -0.6701 -0.0047 0.0045 0.0219 0.0629 -0.0397 -0.0247 0.0134 0.0282 21 FE1 3d1+ -0.0692 -0.2089 -0.0026 -0.0080 -0.0141 -0.0275 0.0615 0.0342 0.0000 -0.0486 22 FE1 3d1+ -0.0364 0.0816 -0.0444 0.0210 -0.0049 -0.0035 -0.1069 0.0397 -0.1743 -0.0062 23 FE1 3d2+ -0.8558 0.1726 -0.0039 0.0004 0.0126 0.0774 -0.0197 0.0168 -0.0439 -0.0046 24 FE1 3d2+ -0.2585 0.0466 0.0027 -0.0022 -0.0092 -0.0589 -0.0053 -0.0143 0.0203 0.0114 25 FE1 3d2+ 0.0095 -0.0296 -0.0417 0.0199 0.0049 0.0363 0.0344 0.0094 0.0528 -0.0329 26 FE1 4f0 0.0000 0.0003 0.0001 -0.0063 -0.0083 0.0011 -0.0005 0.0041 0.0002 0.0042 27 FE1 4f1+ 0.0002 0.0000 -0.0002 0.0001 0.0006 0.0021 -0.0020 0.0008 -0.0061 0.0004 28 FE1 4f2+ -0.0004 0.0003 0.0001 0.0001 0.0009 0.0050 -0.0004 0.0003 0.0005 -0.0003 29 FE1 4f3+ -0.0002 0.0001 0.0000 -0.0020 0.0001 0.0001 -0.0001 -0.0004 -0.0001 -0.0020 30 FE2 1s 0.0000 0.0020 -0.0029 -0.1370 -0.0285 0.0101 -0.0030 0.0061 0.0071 0.0713 31 FE2 1s -0.0001 0.0042 -0.0070 -0.3745 -0.0751 0.0288 -0.0079 0.0191 0.0225 0.2039 32 FE2 1s 0.0000 0.0031 -0.0025 -0.1011 -0.0266 0.0026 -0.0037 -0.0107 -0.0073 0.0417 33 FE2 1s -0.0029 -0.0119 0.0248 1.2046 0.1620 -0.0743 0.0293 0.0610 -0.0089 -0.7206 34 FE2 1s 0.0165 -0.0423 -0.0678 -1.3779 0.7736 -0.0299 0.0093 -0.3098 0.0433 0.3800 35 FE2 1s 0.0024 -0.0059 -0.0039 -0.0061 0.0249 0.0105 0.0011 0.0056 0.0096 -0.0104 36 FE2 2px 0.0006 0.0002 0.0013 0.0002 -0.0018 -0.0148 0.0057 -0.0057 0.0214 -0.0004 37 FE2 2px 0.0043 0.0013 0.0092 0.0021 -0.0140 -0.1197 0.0464 -0.0470 0.1763 -0.0032 38 FE2 2px 0.0017 -0.0003 -0.0094 -0.0008 0.0049 0.0365 -0.0200 0.0141 -0.0511 0.0013 39 FE2 2px -0.0224 0.0251 -0.0207 0.0046 0.0216 0.2630 -0.1046 0.1263 -0.5015 0.0111 40 FE2 2px 0.0043 -0.0107 0.0786 -0.0033 -0.0054 -0.0423 0.0202 -0.0137 0.0094 0.0089 41 FE2 2pz 0.0000 -0.0001 0.0000 -0.0086 -0.0125 0.0024 0.0001 0.0117 0.0039 -0.0081 42 FE2 2pz 0.0002 -0.0005 -0.0004 -0.0705 -0.1012 0.0200 0.0009 0.0947 0.0320 -0.0667 43 FE2 2pz -0.0002 0.0021 0.0008 -0.0134 0.0238 -0.0038 -0.0023 -0.0482 -0.0159 0.0608 44 FE2 2pz 0.0001 -0.0111 0.0001 0.3165 0.1987 -0.0711 0.0144 -0.0834 -0.0210 -0.0752 45 FE2 2pz 0.0027 -0.0088 -0.0131 -0.1977 0.1607 0.0152 0.0008 -0.0227 0.0204 0.0151 46 FE2 3d0 0.0015 -0.2807 -0.0736 0.0545 -0.1446 0.0007 0.0082 0.2066 0.0143 -0.0891 47 FE2 3d0 0.0005 -0.0721 -0.0189 -0.0460 0.1497 0.0227 -0.0088 -0.2411 0.0027 0.0920 48 FE2 3d0 0.0003 0.0121 0.0306 0.0741 0.0256 -0.1027 0.0026 -0.0807 -0.0368 0.0133 49 FE2 3d1+ -0.0100 0.2163 0.7678 -0.0019 -0.0267 -0.0895 0.0108 0.0230 0.0288 -0.0204 50 FE2 3d1+ -0.0062 0.0559 0.1633 -0.0046 0.0380 0.0688 -0.0065 -0.0594 0.0019 0.0396 51 FE2 3d1+ -0.0173 0.0284 -0.1078 0.0304 0.0087 0.1526 -0.0515 0.0544 -0.1681 -0.0091 52 FE2 3d2+ -0.0050 -0.4343 0.4267 0.0036 0.0325 0.0874 0.0143 -0.0594 0.1188 0.0243 53 FE2 3d2+ -0.0032 -0.0977 0.0860 0.0010 -0.0471 -0.0978 -0.0047 0.0843 -0.1021 -0.0457 54 FE2 3d2+ 0.0106 -0.0146 -0.0366 -0.0346 0.0052 -0.0100 -0.0186 0.0251 -0.1516 0.0155 55 FE2 4f0 0.0000 0.0002 0.0000 0.0000 0.0062 -0.0004 0.0001 -0.0066 -0.0019 0.0081 56 FE2 4f1+ 0.0003 -0.0002 -0.0007 0.0001 0.0016 0.0010 0.0011 -0.0024 0.0062 0.0018 57 FE2 4f2+ 0.0001 0.0005 -0.0009 -0.0004 0.0000 -0.0043 -0.0009 -0.0011 -0.0018 0.0001 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0016 -0.0018 0.0015 -0.0010 0.0001 -0.0022 -0.0019 59 H1 1s -0.0023 0.0145 0.0275 -0.0019 -0.0478 0.0051 -0.3261 -0.2161 0.0858 -0.1378 60 H1 1s -0.0099 0.0265 0.0371 -0.0804 -0.1359 -0.0230 -0.3866 -0.1684 0.1251 -0.0777 61 H23 1s 0.0020 -0.0247 -0.0302 -0.0271 -0.1286 0.0512 0.2817 -0.4147 -0.2131 -0.2739 62 H23 1s 0.0099 -0.0283 -0.0381 -0.1614 -0.3160 0.1259 0.3450 -0.3038 -0.2035 -0.1539 63 O1 1s -0.0149 0.0282 0.0600 0.1073 0.1560 0.0867 -0.2016 -0.1676 0.0323 -0.3598 64 O1 1s 0.0285 -0.0421 -0.0508 -0.0508 -0.0277 -0.0763 0.1526 0.0902 0.0280 -0.0762 65 O1 2px -0.0112 0.0300 0.0928 0.1784 0.4019 0.0997 0.6384 0.2262 -0.2121 0.1639 66 O1 2px -0.0130 0.0361 0.0639 0.0224 -0.0325 -0.0346 -0.1340 -0.0860 0.0129 -0.0522 67 O1 2px 0.0023 0.0051 -0.0124 0.0706 0.0353 -0.0180 -0.0140 -0.0583 -0.0122 -0.0231 68 O1 2pz 0.0382 -0.0522 0.1525 0.3672 -0.2269 0.0673 -0.2588 0.1609 -0.6153 0.0563 69 O1 2pz 0.0371 -0.0517 0.0785 -0.1017 0.1157 -0.0097 0.1611 -0.0839 0.3414 -0.0506 70 O1 2pz 0.0246 -0.0516 0.0398 -0.3916 0.2425 -0.0100 0.1044 -0.1359 0.1327 0.0719 71 O1 3d0 -0.0012 -0.0009 -0.0012 -0.0048 -0.0184 -0.0058 0.0226 0.0475 -0.0118 -0.0246 72 O1 3d1+ 0.0010 -0.0026 0.0060 0.0084 0.0002 0.0011 0.0046 -0.0060 0.0069 0.0037 73 O1 3d2+ -0.0003 0.0016 0.0053 0.0118 0.0199 -0.0032 -0.0417 -0.0565 0.0058 -0.0171 74 O23 1s 0.0154 -0.0333 -0.0605 0.2078 0.2450 -0.1397 0.1953 -0.3593 -0.1793 -0.7397 75 O23 1s -0.0303 0.0533 0.0496 -0.0737 0.0018 0.0568 -0.1288 0.2092 0.0381 -0.1387 76 O23 2px -0.0744 -0.0527 0.0339 -0.2472 -0.5579 -0.8117 0.4034 -0.2459 -0.2924 -0.1200 77 O23 2px -0.0735 -0.0416 0.0186 0.0071 0.1200 0.5632 -0.1598 0.1144 0.1372 0.0224 78 O23 2px 0.0055 -0.0363 -0.0836 -0.0107 0.0014 0.3322 -0.0724 0.0925 0.0416 -0.0023 79 O23 2py 0.0298 0.0871 0.0935 -0.3188 -0.5932 0.8635 0.4035 -0.3426 -0.1576 -0.2481 80 O23 2py 0.0246 0.0937 0.0604 -0.0299 -0.0130 -0.3881 -0.0343 0.1128 -0.0155 0.1077 81 O23 2py -0.0063 0.0400 0.0243 -0.0964 -0.0993 -0.1540 0.0236 0.0804 0.0080 0.0535 82 O23 2pz -0.0415 0.0877 -0.1336 0.8007 -0.4500 -0.0063 0.2572 -0.0897 0.6123 0.0974 83 O23 2pz -0.0415 0.0796 -0.0665 -0.2495 0.2206 -0.0100 -0.1553 0.0394 -0.3488 -0.0650 84 O23 2pz -0.0169 0.0243 -0.0964 -0.7552 0.4935 0.0011 -0.1046 -0.1526 -0.1195 0.0891 85 O23 3d2- 0.0013 -0.0012 -0.0045 0.0203 0.0322 0.0066 0.0374 -0.0960 -0.0410 -0.0302 86 O23 3d1- -0.0003 -0.0026 0.0049 -0.0145 0.0010 0.0121 0.0022 0.0046 0.0043 -0.0078 87 O23 3d0 0.0012 0.0017 0.0018 -0.0054 -0.0269 0.0063 -0.0172 0.0783 0.0395 -0.0396 88 O23 3d1+ 0.0024 -0.0010 0.0024 -0.0106 -0.0030 -0.0108 0.0090 0.0045 0.0179 -0.0081 89 O23 3d2+ 0.0020 0.0027 0.0036 -0.0121 -0.0114 0.0187 -0.0070 0.0501 0.0156 0.0274 90 N12 1s -0.0033 0.0076 -0.0016 0.0161 -0.0328 -0.0062 -0.0024 0.0082 -0.0090 0.0296 91 N12 2px 0.0034 -0.0271 0.0034 -0.0369 0.0738 0.0086 0.0177 -0.0140 0.0360 -0.0736 92 N12 2px 0.0339 -0.0607 0.0151 -0.0585 0.0704 0.0038 0.0075 -0.0371 0.0084 0.0020 93 N12 2py 0.0252 -0.0387 0.0047 -0.0645 0.1300 0.0227 0.0117 -0.0206 0.0309 -0.1232 94 N12 2py 0.0266 -0.0685 -0.0096 -0.0763 0.1130 0.0185 0.0429 -0.0544 0.0386 -0.0138 95 N12 2pz 0.0126 -0.0339 0.0038 -0.0380 0.1003 0.0095 0.0084 -0.0592 0.0148 -0.0503 96 N12 2pz 0.0276 -0.0573 0.0125 -0.0720 0.1258 0.0122 0.0432 -0.0009 0.0524 -0.0714 97 N3 1s 0.0043 -0.0101 0.0009 0.0092 -0.0134 0.0147 0.0025 0.0000 0.0151 0.0188 98 N3 2px 0.0144 -0.0229 0.0020 0.0236 -0.0294 0.0354 0.0038 -0.0163 0.0313 0.0603 99 N3 2px 0.0257 -0.0541 0.0024 0.0439 -0.0427 0.0247 0.0285 0.0200 0.0356 -0.0061 100 N3 2pz -0.0294 0.0638 -0.0041 -0.0415 0.0684 -0.0677 -0.0198 -0.0074 -0.0763 -0.0794 101 N3 2pz -0.0524 0.1070 -0.0124 -0.0493 0.0684 -0.0696 -0.0544 0.0244 -0.0853 -0.0426 102 N45 1s 0.0008 0.0000 0.0228 -0.0512 0.0055 -0.0161 0.0053 -0.0160 0.0151 0.0527 103 N45 2px -0.0021 -0.0004 -0.0615 0.1127 -0.0096 0.0275 -0.0171 0.0405 -0.0590 -0.1084 104 N45 2px -0.0060 0.0150 -0.1050 0.1016 -0.0071 0.0388 -0.0022 0.0042 0.0287 -0.0345 105 N45 2py -0.0022 0.0031 -0.1062 0.1977 -0.0108 0.0588 -0.0149 0.0498 -0.0494 -0.1836 106 N45 2py -0.0001 -0.0009 -0.0973 0.1341 -0.0136 0.0002 -0.0171 0.0262 -0.0924 -0.0470 107 N45 2pz 0.0013 0.0016 0.0888 -0.1441 0.0028 -0.0349 0.0130 -0.0283 0.0473 0.1435 108 N45 2pz 0.0062 -0.0050 0.1206 -0.2769 0.0562 -0.1331 0.0228 -0.1068 0.0396 0.1198 109 N6 1s -0.0010 0.0017 -0.0233 -0.0248 0.0056 0.0168 -0.0077 0.0002 -0.0189 0.0256 110 N6 2px -0.0035 0.0088 -0.1234 -0.1105 0.0198 0.0730 -0.0316 0.0027 -0.0812 0.1038 111 N6 2px -0.0033 0.0094 -0.1580 -0.0934 0.0159 0.0535 -0.0199 0.0157 -0.0577 0.0310 112 N6 2pz -0.0015 0.0061 -0.0879 -0.0691 0.0060 0.0387 -0.0183 0.0109 -0.0535 0.0686 113 N6 2pz -0.0039 0.0135 -0.1092 -0.1127 0.0345 0.0530 -0.0238 -0.0150 -0.0656 0.0508 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0101 0.0090 0.0088 0.0067 0.0065 0.0059 0.0055 0.0053 0.0046 0.0044 1 FE1 1s -0.0583 0.0721 -0.0507 0.0375 -0.0235 0.0307 0.1434 0.0017 0.0303 0.0050 2 FE1 1s -0.1587 0.2294 -0.1565 0.1265 -0.0815 0.1117 0.4927 0.0167 0.1237 0.0213 3 FE1 1s -0.0679 -0.0355 0.0055 -0.0421 0.0332 -0.0623 -0.1487 -0.0488 -0.1111 -0.0223 4 FE1 1s 0.6156 -0.7236 0.5298 -0.2155 0.1753 -0.1746 -1.4515 0.2000 -0.0079 0.0098 5 FE1 1s -0.9429 0.1127 -0.3817 0.5103 -0.4208 0.8330 -1.8165 0.9375 1.1651 0.1641 6 FE1 1s -0.0390 -0.0614 0.0093 0.0429 -0.0289 0.0494 -0.1953 0.0840 0.0979 0.0114 7 FE1 2px -0.0111 0.0152 0.0305 -0.0176 0.0135 0.0313 0.0052 0.0359 -0.0316 0.0228 8 FE1 2px -0.0972 0.1351 0.2717 -0.1624 0.1258 0.2972 0.0493 0.3401 -0.3096 0.2224 9 FE1 2px 0.0547 -0.0835 -0.1620 0.1195 -0.0921 -0.2375 -0.0437 -0.3075 0.3009 -0.2235 10 FE1 2px 0.1292 -0.1437 -0.2886 0.3199 -0.2983 -0.4999 -0.0528 -0.5061 0.3709 -0.0964 11 FE1 2px -0.0127 -0.0270 -0.0499 -0.0612 -0.1403 0.0731 -0.0259 -0.1862 0.0490 -0.0948 12 FE1 2pz -0.0230 0.0372 -0.0264 0.0205 -0.0119 0.0170 -0.0354 0.0234 0.0329 0.0051 13 FE1 2pz -0.1989 0.3289 -0.2340 0.1899 -0.1116 0.1621 -0.3352 0.2264 0.3293 0.0514 14 FE1 2pz 0.1563 -0.2296 0.1699 -0.1433 0.0834 -0.1239 0.2999 -0.1820 -0.2818 -0.0432 15 FE1 2pz 0.0506 -0.2109 0.1397 -0.2875 0.1833 -0.3446 1.1393 -0.5889 -0.6391 -0.1322 16 FE1 2pz 0.2022 0.1407 0.0060 -0.1641 0.1007 -0.2049 0.5218 -0.2764 -0.3395 -0.0486 17 FE1 3d0 -0.1483 0.1316 -0.0923 -0.0905 0.0203 -0.0596 0.0333 -0.1193 -0.1672 -0.0449 18 FE1 3d0 0.3416 -0.2652 0.1964 0.2041 -0.0736 0.1740 -0.1131 0.3451 0.5025 0.1260 19 FE1 3d0 0.0818 0.0280 0.0067 0.1472 0.0075 -0.0749 -0.2272 0.1305 0.1407 0.0619 20 FE1 3d1+ 0.0215 -0.0741 -0.0727 -0.2751 -0.3881 0.2395 -0.0073 0.0584 -0.1137 -0.0991 21 FE1 3d1+ -0.0267 0.1143 0.1020 0.4976 0.7139 -0.5604 0.0335 -0.0132 0.2217 0.2645 22 FE1 3d1+ -0.0032 -0.0173 0.0594 -0.1538 0.1131 0.2902 -0.0155 0.0622 -0.0939 -0.0224 23 FE1 3d2+ -0.0308 0.0859 0.1570 0.0556 -0.2465 -0.3745 0.0177 0.1991 -0.0516 -0.0865 24 FE1 3d2+ 0.0369 -0.1190 -0.2082 -0.1220 0.3519 0.7539 -0.0451 -0.4328 0.0883 0.1318 25 FE1 3d2+ 0.0373 -0.0411 -0.0528 0.0235 0.0878 0.0642 -0.0272 -0.0984 0.0067 0.0203 26 FE1 4f0 0.0268 -0.0257 0.0214 -0.0029 -0.0021 0.0065 0.0134 0.0222 0.0487 0.0108 27 FE1 4f1+ -0.0069 0.0031 -0.0031 -0.0143 0.0017 -0.0076 0.0010 0.0054 0.0222 0.0353 28 FE1 4f2+ 0.0007 0.0015 0.0060 0.0047 0.0029 0.0047 -0.0017 -0.0084 -0.0036 0.0022 29 FE1 4f3+ 0.0017 -0.0037 0.0021 0.0028 -0.0016 0.0030 0.0062 0.0047 0.0119 0.0018 30 FE2 1s 0.0477 0.0742 -0.0172 -0.0417 0.0201 -0.0174 -0.1383 0.0004 0.0003 0.0025 31 FE2 1s 0.1328 0.2513 -0.0642 -0.1462 0.0716 -0.0653 -0.4867 -0.0081 -0.0083 0.0053 32 FE2 1s 0.0549 -0.0858 0.0427 0.0602 -0.0339 0.0415 0.1769 0.0417 0.0424 0.0112 33 FE2 1s -0.6792 -0.6827 0.1324 0.2470 -0.1123 0.0793 1.3349 -0.1958 -0.1932 -0.0986 34 FE2 1s 1.0100 0.5043 0.1023 -0.5547 0.4050 -0.7912 1.8206 -0.9466 -1.0819 -0.1161 35 FE2 1s 0.0301 -0.0155 0.0270 -0.0411 0.0318 -0.0490 0.1920 -0.0840 -0.1058 -0.0160 36 FE2 2px -0.0046 0.0142 0.0326 0.0047 -0.0280 0.0067 -0.0064 -0.0455 0.0156 0.0222 37 FE2 2px -0.0385 0.1249 0.2862 0.0434 -0.2564 0.0625 -0.0592 -0.4298 0.1483 0.2199 38 FE2 2px 0.0253 -0.0802 -0.1856 -0.0280 0.2025 -0.0555 0.0530 0.3982 -0.1545 -0.2062 39 FE2 2px 0.0488 -0.1756 -0.4097 -0.1612 0.4650 0.0766 0.0690 0.5720 -0.1814 -0.2281 40 FE2 2px -0.0156 -0.0388 -0.0775 -0.0526 0.0620 -0.0552 0.0311 0.1923 -0.0771 0.0733 41 FE2 2pz -0.0297 -0.0384 0.0105 0.0178 -0.0066 0.0109 -0.0329 0.0199 0.0215 0.0036 42 FE2 2pz -0.2537 -0.3363 0.0915 0.1625 -0.0607 0.1033 -0.3065 0.1927 0.2122 0.0344 43 FE2 2pz 0.1832 0.2191 -0.0536 -0.1179 0.0431 -0.0741 0.2722 -0.1534 -0.1746 -0.0278 44 FE2 2pz 0.1739 0.5005 -0.1831 -0.3371 0.1352 -0.2902 1.1279 -0.5885 -0.6072 -0.1225 45 FE2 2pz 0.2117 -0.0053 0.0909 -0.1502 0.1172 -0.2002 0.5293 -0.2719 -0.3175 -0.0441 46 FE2 3d0 0.3706 0.0316 0.0644 -0.0072 -0.0451 0.0742 0.0174 0.1491 0.2723 0.0550 47 FE2 3d0 -0.7320 -0.0315 -0.1336 -0.0822 0.1343 -0.2167 0.0064 -0.4017 -0.6791 -0.1320 48 FE2 3d0 -0.0674 0.0676 -0.0954 0.0259 -0.0932 0.0493 0.4182 -0.0820 -0.0304 -0.0393 49 FE2 3d1+ 0.1249 0.0284 0.0484 0.2131 -0.0025 0.1279 -0.0240 0.0744 -0.0996 -0.3322 50 FE2 3d1+ -0.2425 -0.0253 -0.0390 -0.3689 0.0494 -0.2176 0.0403 -0.1322 0.1473 0.5757 51 FE2 3d1+ 0.0068 -0.0376 -0.0461 -0.1609 0.1209 0.1306 -0.0061 0.1127 0.0022 0.0051 52 FE2 3d2+ -0.1500 0.0461 0.0941 -0.2417 0.1622 -0.0386 0.0346 0.0072 0.2015 -0.2283 53 FE2 3d2+ 0.2792 -0.0542 -0.1062 0.4603 -0.2858 0.1292 -0.0687 0.0314 -0.4238 0.4403 54 FE2 3d2+ 0.0090 -0.0419 -0.1276 0.0960 0.0270 -0.1021 0.0233 -0.0019 -0.0342 0.0138 55 FE2 4f0 0.0051 -0.0018 0.0035 0.0109 -0.0072 0.0114 -0.0210 0.0210 0.0396 0.0115 56 FE2 4f1+ 0.0037 -0.0019 -0.0096 -0.0122 -0.0075 -0.0050 0.0075 0.0349 -0.0096 0.0084 57 FE2 4f2+ 0.0041 -0.0019 -0.0143 -0.0052 0.0091 -0.0135 0.0135 0.0201 -0.0129 0.0101 58 FE2 4f3+ 0.0052 0.0013 -0.0041 -0.0058 0.0091 -0.0049 0.0062 0.0016 -0.0133 -0.0094 59 H1 1s 0.0176 0.0146 -0.1185 -0.0500 -0.0326 -0.0644 0.0322 0.0645 0.0134 0.0373 60 H1 1s 0.0306 0.0021 -0.0828 -0.0416 -0.0093 -0.0171 0.0231 0.0569 0.0167 -0.0235 61 H23 1s 0.0095 0.1448 0.0213 0.0999 0.0111 0.0747 0.0189 -0.0814 -0.0804 -0.0713 62 H23 1s 0.0333 0.1117 0.0336 0.0312 0.0063 0.0236 0.0017 -0.0441 0.0329 0.0340 63 O1 1s 0.2228 -0.1312 -0.6190 -0.1142 -0.0418 -0.0727 -0.0009 -0.0124 0.0562 0.3354 64 O1 1s 0.0827 -0.0288 -0.1573 -0.0212 0.0205 -0.0912 0.0196 0.0372 0.0477 0.2804 65 O1 2px 0.0108 -0.0486 -0.1969 -0.1248 -0.0932 0.0153 0.0001 0.0084 0.0042 0.1290 66 O1 2px -0.0443 -0.0090 0.1843 0.0648 0.0108 0.1404 -0.0457 -0.1289 -0.0600 -0.1062 67 O1 2px -0.0151 0.0332 0.2174 0.0938 0.0079 0.0534 -0.0010 -0.0331 -0.0084 -0.0194 68 O1 2pz -0.0426 0.0797 0.0467 -0.0942 0.0119 -0.1931 -0.1780 -0.2994 -0.0108 0.0564 69 O1 2pz 0.0249 -0.0693 -0.0486 0.1733 0.0678 0.1176 0.3910 0.5309 -0.0345 0.0740 70 O1 2pz 0.1617 -0.0217 -0.0322 0.0624 0.2462 -0.1698 0.4834 0.4962 -0.2966 0.1228 71 O1 3d0 0.0482 -0.0576 -0.0297 0.0787 0.0664 0.0536 -0.0173 -0.0752 -0.0312 -0.0211 72 O1 3d1+ 0.0211 -0.0036 -0.0094 0.0172 0.0969 -0.0571 0.3303 0.2436 -0.1845 0.2263 73 O1 3d2+ -0.0051 0.0001 -0.0722 -0.0556 -0.0514 -0.0177 0.0238 0.0447 -0.0124 0.0703 74 O23 1s 0.1052 0.5352 0.4744 -0.0399 0.0332 0.0567 -0.0217 0.0558 0.1740 -0.2794 75 O23 1s 0.0755 0.1271 0.1364 -0.0914 -0.0228 0.0513 0.0077 0.0105 0.1926 -0.2233 76 O23 2px -0.0420 -0.2223 -0.3431 -0.2341 -0.0609 -0.2003 0.0356 0.0844 0.1077 -0.0464 77 O23 2px 0.0974 0.2682 0.3876 0.3423 0.0879 0.4583 -0.0448 -0.2136 -0.2209 0.1484 78 O23 2px 0.0464 0.2341 0.3236 0.2476 0.1455 0.2027 -0.0604 -0.1499 -0.0931 0.1611 79 O23 2py 0.0441 -0.0872 0.0467 -0.0188 -0.0744 0.1336 0.0115 -0.0349 -0.0392 0.1815 80 O23 2py -0.0400 0.0989 -0.1310 -0.1207 -0.0476 -0.0898 0.0143 -0.0254 0.0483 -0.2326 81 O23 2py -0.0206 0.1187 -0.0120 -0.1207 -0.0340 -0.0167 -0.0263 0.0161 0.0405 -0.1068 82 O23 2pz 0.1138 0.0757 -0.0698 -0.2543 0.1627 -0.0546 -0.3046 0.0422 -0.4172 -0.1279 83 O23 2pz -0.1087 -0.0928 0.0593 0.3107 -0.3091 0.2116 0.6541 -0.2155 0.6765 0.0379 84 O23 2pz 0.2919 -0.0438 0.2063 0.0998 -0.1716 -0.0523 0.7173 -0.6383 0.1838 -0.0773 85 O23 3d2- -0.0272 0.0443 -0.0347 -0.0027 -0.0252 -0.0938 0.0297 0.0026 0.0161 -0.2080 86 O23 3d1- -0.0589 0.0058 -0.0220 -0.0945 0.2616 -0.0221 -0.4726 0.3010 -0.0574 0.2129 87 O23 3d0 0.0086 -0.0462 0.1043 -0.1539 -0.0619 -0.0632 0.0286 0.1018 0.1490 0.0419 88 O23 3d1+ 0.0174 0.0008 -0.0101 0.1095 -0.1931 -0.1447 -0.3162 0.1509 -0.3062 0.0962 89 O23 3d2+ -0.0219 -0.0794 -0.0864 -0.2439 -0.1097 -0.2032 0.0271 0.1394 0.2281 -0.1125 90 N12 1s -0.0678 0.0998 -0.0431 0.0240 -0.0136 0.0422 0.0210 0.0622 0.0383 0.0336 91 N12 2px 0.1328 -0.1788 0.0613 -0.0157 0.0756 -0.1060 -0.0481 -0.1283 -0.0539 -0.0417 92 N12 2px 0.0214 0.0338 0.1229 0.0962 0.0344 -0.2310 0.0637 0.0643 0.0575 0.0778 93 N12 2py 0.2198 -0.2935 0.1476 -0.0595 0.0321 -0.2052 -0.0798 -0.1748 -0.1231 -0.1059 94 N12 2py 0.0967 -0.0475 0.0311 0.1247 0.1513 -0.2539 0.0840 0.0868 0.0400 0.1085 95 N12 2pz 0.2106 -0.2787 0.1342 -0.0373 0.0638 -0.1484 -0.0707 -0.1460 -0.0601 -0.0668 96 N12 2pz 0.0793 -0.0512 0.0677 0.1010 0.0475 -0.2287 0.1234 0.0749 0.0933 0.0943 97 N3 1s -0.0129 0.0267 -0.0425 0.0438 -0.0261 0.0063 -0.0036 -0.0218 0.0083 -0.0314 98 N3 2px -0.0101 0.0292 -0.0675 0.0860 -0.0680 0.0082 -0.0019 -0.0359 0.0134 -0.0648 99 N3 2px -0.0271 0.0432 0.0041 0.0938 0.0644 -0.1536 0.0059 0.1024 0.1064 0.0970 100 N3 2pz 0.0614 -0.1117 0.1670 -0.2270 0.0800 0.0696 -0.0047 0.0822 -0.0592 0.1081 101 N3 2pz 0.0315 -0.0762 -0.0033 -0.1394 -0.0899 0.3585 0.0147 -0.1419 -0.1330 -0.1851 102 N45 1s 0.0629 0.1083 -0.0080 -0.0457 -0.0144 -0.0267 -0.0053 -0.0539 -0.0182 0.0500 103 N45 2px -0.0932 -0.1955 -0.0042 0.1084 0.0188 0.0629 0.0141 0.1022 0.0200 -0.1244 104 N45 2px -0.0565 0.0005 0.0892 -0.0354 -0.0089 0.0908 -0.0078 0.0448 0.0467 -0.0027 105 N45 2py -0.2042 -0.3251 0.0238 0.1210 0.0648 0.0842 0.0342 0.1772 0.0836 -0.1959 106 N45 2py -0.0828 -0.0894 -0.0557 0.0929 -0.0238 0.0092 0.0009 -0.0015 0.0604 -0.0462 107 N45 2pz 0.2023 0.2854 -0.0073 -0.1295 -0.0379 -0.0684 -0.0289 -0.1324 -0.0139 0.1697 108 N45 2pz 0.0447 0.0570 -0.0387 0.0705 -0.0848 -0.0277 0.1744 -0.0268 0.0005 0.0371 109 N6 1s 0.0382 0.0417 -0.0347 -0.0148 0.0403 -0.0031 0.0032 0.0173 -0.0240 -0.0596 110 N6 2px 0.1324 0.1411 -0.1238 -0.0583 0.1624 -0.0066 0.0058 0.0717 -0.0765 -0.2630 111 N6 2px 0.0760 0.0456 0.0007 -0.0146 0.0304 -0.0178 0.0048 -0.0304 0.0361 -0.0173 112 N6 2pz 0.1280 0.1084 -0.0884 -0.0343 0.1037 -0.0017 -0.0006 0.0651 -0.0495 -0.1830 113 N6 2pz 0.0436 0.0275 -0.0185 -0.0238 0.0110 0.0489 0.0733 0.0183 0.0444 -0.0303 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0039 0.0039 0.0038 0.0033 0.0032 0.0031 0.0030 0.0028 0.0028 0.0026 1 FE1 1s -0.0020 0.0050 -0.1252 0.0705 0.0053 -0.0051 -0.0013 0.0150 0.0131 0.0780 2 FE1 1s -0.0109 0.0164 -0.4786 0.2482 0.0202 -0.0284 -0.0045 0.0616 0.0537 0.3072 3 FE1 1s 0.0191 0.0017 0.2858 -0.0547 -0.0109 0.0600 0.0000 -0.0506 -0.0437 -0.1865 4 FE1 1s -0.0487 -0.1466 1.2501 -1.0871 -0.0518 -0.7417 0.1575 0.3639 0.1965 -0.4262 5 FE1 1s -0.2749 -0.1966 -0.5750 1.2637 0.0390 1.4508 -0.3944 0.7661 0.0374 1.0766 6 FE1 1s -0.0285 -0.0296 0.0075 -0.0388 -0.0024 0.0303 -0.0165 0.0216 -0.0156 0.0928 7 FE1 2px -0.0333 0.0096 0.0018 0.0017 0.0065 0.0004 0.0087 0.0058 -0.0283 -0.0085 8 FE1 2px -0.3334 0.0934 0.0184 0.0171 0.0594 0.0033 0.0938 0.0645 -0.3085 -0.0948 9 FE1 2px 0.3649 -0.1111 -0.0200 -0.0244 -0.0803 -0.0054 -0.1079 -0.0774 0.3777 0.1169 10 FE1 2px 0.1187 0.6050 0.0868 -0.0160 -0.1891 -0.0643 0.1259 0.1315 -0.3766 -0.0343 11 FE1 2px -0.1159 -0.1758 -0.0313 0.0339 0.0543 0.0537 0.0388 -0.0457 -0.0054 -0.0602 12 FE1 2pz -0.0045 -0.0078 0.0125 0.0452 -0.0003 -0.0135 -0.0001 -0.0006 0.0032 -0.0276 13 FE1 2pz -0.0470 -0.0792 0.1145 0.4771 -0.0033 -0.1393 -0.0018 -0.0039 0.0337 -0.2866 14 FE1 2pz 0.0399 0.0824 -0.1580 -0.5599 0.0035 0.1826 -0.0005 0.0043 -0.0482 0.3741 15 FE1 2pz 0.0616 -0.0277 0.1557 -0.4868 -0.0206 -0.4124 0.0199 0.0178 0.0700 -0.5218 16 FE1 2pz 0.0829 0.0692 0.1229 0.0776 -0.0005 -0.3030 0.0649 -0.2527 -0.0136 -0.2772 17 FE1 3d0 0.0174 -0.0095 0.0584 -0.0097 0.0040 0.0709 -0.0073 -0.0446 -0.0152 0.0015 18 FE1 3d0 -0.0586 0.0184 -0.1210 0.0201 -0.0158 -0.1745 0.0159 0.1076 0.0260 0.0235 19 FE1 3d0 0.1268 0.1939 -0.0394 0.1541 0.0017 0.2265 0.0623 -0.2505 -0.1482 0.2483 20 FE1 3d1+ -0.0092 0.0735 0.0025 0.0010 -0.0316 -0.0100 -0.0097 -0.0117 0.0866 0.0526 21 FE1 3d1+ 0.1016 -0.0791 0.0220 -0.0357 0.1435 0.0067 0.0070 0.0218 -0.1860 -0.1279 22 FE1 3d1+ 0.0515 -0.2767 -0.0060 -0.0686 -0.0536 0.0256 0.0011 -0.1065 0.3831 0.0321 23 FE1 3d2+ -0.0519 0.0137 -0.0094 -0.0012 -0.0126 -0.0069 -0.0585 -0.0292 0.1572 0.0830 24 FE1 3d2+ 0.0614 -0.0771 0.0028 0.0249 -0.0088 0.0248 0.1444 0.0687 -0.3770 -0.1942 25 FE1 3d2+ -0.1095 -0.0937 0.0187 -0.1090 -0.0465 0.0041 -0.0766 -0.0705 0.3098 0.0695 26 FE1 4f0 -0.0219 -0.0114 -0.0041 -0.0937 -0.0089 0.0142 0.0053 -0.0171 -0.0854 0.6925 27 FE1 4f1+ 0.0530 -0.0261 0.0024 0.0161 0.0554 0.0087 -0.0112 0.0008 -0.0417 -0.0903 28 FE1 4f2+ -0.0293 0.0085 -0.0002 0.0048 -0.0352 0.0052 0.0207 0.0086 -0.0527 -0.0357 29 FE1 4f3+ -0.0056 -0.0082 0.0156 -0.0007 -0.0009 -0.0333 0.0049 0.0191 0.0034 0.0684 30 FE2 1s -0.0004 0.0137 -0.0968 -0.0149 -0.0003 -0.0885 -0.0043 -0.0884 -0.0254 -0.0196 31 FE2 1s 0.0003 0.0545 -0.3796 -0.0596 0.0002 -0.3413 -0.0163 -0.3389 -0.0954 -0.0943 32 FE2 1s -0.0078 -0.0397 0.2559 0.0371 -0.0047 0.1991 0.0083 0.1644 0.0329 0.1358 33 FE2 1s -0.0214 -0.1726 0.9802 0.2190 0.0154 0.2918 0.1123 1.4458 0.6124 -0.4944 34 FE2 1s 0.3026 0.3288 -0.4686 -0.9157 -0.0170 -1.3196 0.2703 -1.5135 -0.3445 -0.8674 35 FE2 1s 0.0255 0.0249 0.0028 -0.0175 0.0032 -0.0053 0.0258 0.0163 0.0284 -0.0910 36 FE2 2px -0.0178 0.0207 0.0050 -0.0020 -0.0060 0.0031 -0.0310 -0.0022 0.0054 -0.0090 37 FE2 2px -0.1778 0.2046 0.0502 -0.0191 -0.0756 0.0315 -0.3290 -0.0251 0.0601 -0.0978 38 FE2 2px 0.2059 -0.2303 -0.0567 0.0229 0.0736 -0.0377 0.3937 0.0313 -0.0713 0.1255 39 FE2 2px -0.3002 -0.0033 -0.0121 0.0141 0.0062 0.1132 0.4110 -0.2360 0.4011 -0.1308 40 FE2 2px -0.0332 0.0344 0.0008 0.0175 -0.1235 -0.0213 -0.3509 0.0782 -0.1426 -0.0380 41 FE2 2pz -0.0021 0.0012 -0.0124 -0.0156 0.0007 0.0347 0.0034 0.0351 0.0083 -0.0072 42 FE2 2pz -0.0205 0.0090 -0.1137 -0.1585 0.0077 0.3726 0.0360 0.3840 0.0894 -0.0778 43 FE2 2pz 0.0145 -0.0169 0.1552 0.1943 -0.0107 -0.4392 -0.0416 -0.4569 -0.1105 0.1143 44 FE2 2pz 0.0549 -0.0048 -0.1079 -0.1337 0.0010 -0.3019 -0.0317 -0.2888 -0.0353 -0.5802 45 FE2 2pz 0.0778 0.0818 -0.1178 -0.3391 -0.0005 -0.1269 0.0836 -0.0341 0.0344 -0.2599 46 FE2 3d0 -0.0539 -0.0404 0.0770 -0.0280 -0.0127 0.0935 -0.0104 -0.0579 -0.0735 0.0330 47 FE2 3d0 0.1260 0.0891 -0.1668 0.0797 0.0304 -0.2382 0.0363 0.1717 0.1911 -0.1155 48 FE2 3d0 -0.0651 -0.0938 -0.0092 -0.0781 -0.0289 0.1241 -0.1957 -0.2409 -0.1452 -0.1726 49 FE2 3d1+ 0.0948 0.0649 -0.0105 0.0022 0.0745 0.0007 0.0477 -0.0467 0.0530 -0.0614 50 FE2 3d1+ -0.2380 -0.1157 0.0020 0.0096 -0.2673 -0.0238 -0.1980 0.1410 -0.1405 0.1498 51 FE2 3d1+ -0.2732 -0.0213 0.0394 -0.0456 0.0896 0.1239 -0.0142 -0.1700 0.3064 -0.1713 52 FE2 3d2+ -0.0468 -0.0147 0.0063 -0.0037 0.0395 -0.0192 0.0878 0.0416 -0.0754 0.1023 53 FE2 3d2+ 0.0825 0.0439 -0.0090 0.0094 -0.1494 0.0544 -0.2722 -0.0962 0.1693 -0.2574 54 FE2 3d2+ -0.0424 0.0418 -0.0419 0.0406 -0.0567 -0.1024 0.0607 0.1137 -0.2219 0.1795 55 FE2 4f0 0.0000 0.0010 0.0034 -0.0119 0.0098 0.0283 -0.0168 0.0059 -0.0186 0.0317 56 FE2 4f1+ 0.0512 -0.0268 -0.0023 -0.0060 0.0398 0.0133 -0.0010 -0.0115 -0.0145 -0.0091 57 FE2 4f2+ 0.0276 -0.0317 -0.0023 0.0053 0.0289 -0.0260 0.0356 -0.0110 -0.0290 0.0551 58 FE2 4f3+ -0.0051 -0.0044 0.0216 0.0265 -0.0085 -0.0592 0.0233 0.0039 0.0168 -0.0006 59 H1 1s 0.1951 -0.1183 0.1242 -0.0406 0.0262 0.1308 -0.0137 -0.0557 -0.0627 -0.0205 60 H1 1s 0.1094 -0.0795 -0.1146 -0.0438 0.0472 -0.0076 -0.0212 -0.0263 -0.0302 0.0034 61 H23 1s -0.1921 0.0709 0.2493 -0.0485 -0.0280 0.2277 -0.0048 -0.0820 -0.0504 0.1003 62 H23 1s -0.1164 0.1066 -0.2221 -0.0553 -0.0504 -0.0112 0.0076 -0.0182 0.0015 0.1464 63 O1 1s -0.2269 0.2915 -0.2311 -0.0921 0.3997 -0.2327 -0.0353 0.1650 0.1118 0.2223 64 O1 1s -0.0717 0.1725 -0.1739 -0.0340 0.5092 -0.3385 -0.0540 0.1719 0.1472 0.3568 65 O1 2px 0.1327 -0.0522 0.0155 -0.0294 0.1082 0.0288 -0.0318 -0.0203 -0.0335 0.0408 66 O1 2px -0.4064 0.1916 -0.0865 0.0698 -0.3201 -0.0884 0.0274 0.1095 0.0943 -0.1152 67 O1 2px 0.0203 0.0949 0.2927 0.1292 0.0310 -0.0962 0.1577 0.0207 0.1112 0.0201 68 O1 2pz 0.0207 -0.0329 0.0099 -0.0092 0.0085 -0.0212 0.0150 -0.0021 -0.0375 -0.0448 69 O1 2pz -0.0741 0.0029 -0.0290 0.0407 -0.0340 0.0760 -0.0908 0.0092 0.1594 0.0662 70 O1 2pz 0.0460 0.1044 -0.0518 -0.0469 -0.0275 -0.2634 0.1205 -0.1638 -0.2205 -0.0081 71 O1 3d0 -0.1610 0.0452 0.1209 0.1997 -0.5742 -0.4058 0.2362 0.1643 0.2103 0.1993 72 O1 3d1+ -0.1319 -0.1384 -0.0540 0.0754 -0.0420 0.0152 0.0095 0.0182 0.0734 -0.1059 73 O1 3d2+ 0.4189 -0.2982 0.3457 0.0634 -0.3142 0.0854 0.0660 -0.0900 -0.0809 0.0525 74 O23 1s 0.1482 -0.2615 -0.6352 -0.0929 -0.3895 -0.3303 0.1109 0.2764 0.0866 0.0853 75 O23 1s -0.0036 -0.1523 -0.4837 0.0427 -0.5120 -0.4603 0.1509 0.2523 0.0489 0.1346 76 O23 2px -0.0218 -0.0155 0.0014 -0.0105 0.1594 -0.0429 -0.0212 0.0397 0.0404 0.0114 77 O23 2px 0.0109 -0.0113 0.0495 0.0191 -0.3441 0.1095 0.0152 -0.1096 -0.1095 0.0467 78 O23 2px 0.1472 0.0800 -0.2843 -0.1560 0.1384 -0.0054 0.1669 0.0126 0.1719 0.3620 79 O23 2py 0.1618 -0.0515 0.0024 0.0163 0.0344 -0.0504 -0.0209 0.0291 0.0001 -0.1499 80 O23 2py -0.4837 0.1838 0.1054 0.0092 -0.1818 0.1685 0.0113 -0.1159 -0.0574 0.4312 81 O23 2py -0.0825 0.1206 -0.4694 -0.1874 -0.0166 0.1970 0.0692 -0.0662 -0.0370 0.0174 82 O23 2pz 0.0431 0.0736 0.0134 -0.0165 -0.0054 -0.0512 -0.0219 -0.0517 0.0568 -0.1219 83 O23 2pz -0.0061 -0.0444 -0.0388 0.1013 0.0343 0.1257 0.1134 0.1774 -0.1664 0.2256 84 O23 2pz 0.1383 0.1164 0.0244 -0.3764 0.0282 -0.4241 0.2152 -0.5293 0.0722 -0.1772 85 O23 3d2- -0.5491 0.2107 0.6824 0.1379 -0.0026 0.2025 -0.0038 -0.2058 -0.2015 -0.1364 86 O23 3d1- -0.0995 -0.0942 0.0585 -0.0997 -0.0959 0.0840 -0.2378 -0.3115 0.5107 0.1924 87 O23 3d0 0.0915 -0.1528 0.3313 0.3342 0.5443 -0.7337 -0.1435 0.2890 0.0988 -0.1624 88 O23 3d1+ -0.0612 -0.0947 -0.0556 0.0344 0.0700 -0.1260 0.3953 0.3397 -0.8758 0.1625 89 O23 3d2+ -0.1308 0.0221 -0.3528 -0.0805 -0.5812 0.1012 0.1499 -0.0361 -0.1899 -0.6048 90 N12 1s 0.0349 0.0880 0.0581 -0.1791 -0.0129 -0.0707 0.0131 0.0215 0.0032 -0.0145 91 N12 2px -0.0578 -0.1475 -0.0821 0.2544 0.0280 0.1095 -0.0219 -0.0298 -0.0346 -0.0123 92 N12 2px 0.1809 0.3037 0.2431 -0.5400 0.0091 -0.2548 0.0669 0.0812 -0.1391 -0.1580 93 N12 2py -0.1040 -0.2398 -0.1429 0.4340 0.0461 0.1808 -0.0511 -0.0631 0.0147 0.0225 94 N12 2py 0.2135 0.3936 0.4188 -0.9955 -0.1366 -0.4235 0.1123 0.0542 0.1235 -0.1654 95 N12 2pz -0.0859 -0.2118 -0.1254 0.3793 0.0401 0.1372 -0.0343 -0.0380 -0.0079 0.0001 96 N12 2pz 0.1232 0.3229 0.2791 -0.9192 -0.0548 -0.4980 0.0800 0.2053 -0.0437 -0.2479 97 N3 1s -0.0650 -0.1322 -0.0037 -0.0685 0.0057 -0.0177 -0.0013 0.0046 0.0056 -0.0078 98 N3 2px -0.1377 -0.2442 -0.0088 -0.1127 0.0145 -0.0390 -0.0080 0.0130 0.0175 -0.0079 99 N3 2px 0.1859 0.3944 -0.0602 0.2596 -0.0429 0.0847 0.0008 0.0017 0.0211 0.0868 100 N3 2pz 0.2365 0.4666 0.0185 0.2205 -0.0361 0.0584 0.0186 -0.0152 -0.0154 0.0055 101 N3 2pz -0.4304 -0.8459 0.0209 -0.5654 0.0404 -0.2026 -0.0432 0.0321 0.1888 -0.1477 102 N45 1s -0.0133 -0.0078 0.0271 0.0039 0.0431 0.0932 0.1365 0.1228 0.1039 -0.0161 103 N45 2px 0.0239 0.0180 -0.0397 -0.0060 -0.0475 -0.1189 -0.2018 -0.1709 -0.1368 0.0007 104 N45 2px -0.0342 -0.0579 0.1441 0.0042 0.1992 0.3466 0.3900 0.2845 0.3973 -0.1032 105 N45 2py 0.0255 0.0187 -0.0658 -0.0115 -0.0779 -0.2140 -0.3177 -0.2904 -0.2616 0.0503 106 N45 2py -0.0156 -0.0245 0.1993 0.0509 0.1581 0.4545 0.6883 0.6257 0.4084 0.0365 107 N45 2pz -0.0386 -0.0231 0.0624 0.0043 0.0597 0.1990 0.2533 0.2495 0.1905 -0.0212 108 N45 2pz 0.0305 -0.0030 -0.1227 -0.0466 -0.2375 -0.4532 -0.6670 -0.6921 -0.6296 0.0165 109 N6 1s 0.0185 0.0070 0.0095 0.0046 -0.0372 0.0234 -0.1154 0.1140 -0.0151 0.0002 110 N6 2px 0.0534 0.0264 0.0261 0.0133 -0.0769 0.0519 -0.3214 0.3182 -0.0458 0.0071 111 N6 2px -0.0035 0.0156 -0.1180 -0.0292 0.2273 -0.1859 0.7720 -0.6687 0.0968 -0.0151 112 N6 2pz 0.0438 0.0192 0.0223 0.0085 -0.0541 0.0558 -0.2250 0.2315 -0.0287 -0.0009 113 N6 2pz -0.0699 -0.0303 -0.0374 -0.0508 0.1899 -0.0886 0.4666 -0.6197 0.1108 -0.0884 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0026 0.0024 0.0024 0.0023 0.0022 0.0022 0.0021 0.0020 0.0020 0.0019 1 FE1 1s -0.0929 0.0401 0.0390 -0.0907 0.0749 -0.2176 0.0701 0.0266 -0.4258 -0.1110 2 FE1 1s -0.3733 0.1721 0.1755 -0.3822 0.3191 -0.9196 0.3087 0.1173 -1.8628 -0.5008 3 FE1 1s 0.2598 -0.1612 -0.1989 0.3223 -0.2766 0.7622 -0.3126 -0.1160 1.7405 0.5283 4 FE1 1s 0.1221 0.1550 0.3990 0.0565 -0.0064 0.2662 0.3944 0.0551 -0.5176 -0.3370 5 FE1 1s -0.7302 0.2893 0.8819 -0.2599 0.5024 -0.7181 0.5500 -0.3308 1.9785 -0.3412 6 FE1 1s -0.0614 0.0397 0.0670 -0.0091 0.0185 -0.0265 0.0691 -0.0246 0.1295 -0.0201 7 FE1 2px -0.0069 0.0541 -0.0258 0.0041 -0.0441 -0.0127 0.0035 -0.0069 0.0010 0.0041 8 FE1 2px -0.0730 0.6137 -0.2947 0.0503 -0.5330 -0.1576 0.0467 -0.0866 0.0110 0.0486 9 FE1 2px 0.0970 -0.7537 0.3607 -0.0554 0.6950 0.2027 -0.0573 0.1133 -0.0163 -0.0707 10 FE1 2px -0.0412 0.1520 -0.0799 -0.0407 -0.6344 -0.1717 0.0363 0.2153 0.0410 0.1250 11 FE1 2px -0.0875 0.0372 -0.0067 -0.0024 -0.0392 -0.0101 -0.0185 0.0711 0.0144 -0.0101 12 FE1 2pz 0.0226 -0.0062 -0.0135 0.0071 -0.0153 0.0469 0.0253 0.0073 -0.0354 0.0060 13 FE1 2pz 0.2417 -0.0760 -0.1611 0.0923 -0.1885 0.5746 0.2960 0.0888 -0.4306 0.0651 14 FE1 2pz -0.3008 0.0968 0.2200 -0.1108 0.2444 -0.7442 -0.3972 -0.1240 0.6255 -0.1070 15 FE1 2pz 0.2707 -0.1906 -0.5940 -0.0237 -0.2198 0.5301 0.1849 0.2440 -1.5934 0.3448 16 FE1 2pz 0.2104 -0.0958 -0.1971 0.0442 -0.0935 0.0705 -0.2666 0.0862 -0.4352 0.0908 17 FE1 3d0 0.0113 0.0002 -0.0080 0.0133 -0.0181 0.0447 0.0043 0.0091 -0.0508 0.0177 18 FE1 3d0 -0.0213 0.0087 0.0707 -0.0363 0.0678 -0.1287 0.0393 -0.0340 0.2043 -0.0659 19 FE1 3d0 -0.0547 0.1046 0.0654 0.0072 -0.0707 -0.0262 -0.0547 -0.0493 0.3881 -0.0971 20 FE1 3d1+ 0.0636 -0.0578 0.0247 -0.0048 0.0380 0.0162 0.0031 0.0140 -0.0063 0.0113 21 FE1 3d1+ -0.1392 0.2478 -0.1089 0.0163 -0.1176 -0.0359 -0.0043 -0.0968 -0.0052 -0.0343 22 FE1 3d1+ 0.0889 0.0899 -0.0727 0.0580 0.1251 0.0630 0.0615 -0.0538 -0.1185 -0.0191 23 FE1 3d2+ 0.1095 0.0935 -0.0415 0.0126 -0.0362 -0.0178 0.0075 0.0020 -0.0053 0.0053 24 FE1 3d2+ -0.2692 -0.2965 0.1330 -0.0348 0.1060 0.0430 -0.0233 0.0283 0.0321 -0.0088 25 FE1 3d2+ 0.1417 0.0849 -0.0197 -0.0058 -0.0166 0.0211 0.0023 0.1030 -0.0748 -0.0079 26 FE1 4f0 -0.4279 -0.0544 -0.2027 0.1695 -0.0903 0.4364 -0.0359 0.0495 -0.0882 -0.0389 27 FE1 4f1+ -0.0044 0.5136 -0.2392 0.1035 0.7321 0.1785 -0.0589 0.2076 0.0405 0.0224 28 FE1 4f2+ -0.0604 -0.2223 0.1068 -0.0389 0.0409 0.0364 -0.0206 0.2000 0.0221 0.2269 29 FE1 4f3+ -0.0659 0.0198 -0.0029 -0.0545 0.0406 -0.1168 0.0704 0.0017 -0.0910 0.9345 30 FE2 1s 0.0264 -0.0427 -0.0749 0.0877 -0.0104 -0.0272 -0.2823 -0.0645 -0.0150 0.0476 31 FE2 1s 0.1157 -0.1733 -0.3071 0.3582 -0.0466 -0.1095 -1.2025 -0.2794 -0.0641 0.2097 32 FE2 1s -0.1166 0.1206 0.2257 -0.2543 0.0536 0.0597 1.0248 0.2506 0.0514 -0.2025 33 FE2 1s 0.0274 0.1405 0.2403 -0.2214 -0.0928 0.3705 0.2887 -0.0204 -0.0442 0.2200 34 FE2 1s 0.7630 -0.3653 -1.0077 0.2567 -0.4456 0.4347 -0.8956 0.3310 -1.8283 0.2583 35 FE2 1s 0.0539 -0.0422 -0.0841 0.0147 -0.0286 0.0749 -0.0159 0.0226 -0.1625 0.0325 36 FE2 2px -0.0132 0.0126 -0.0011 -0.0138 0.0108 0.0165 -0.0058 -0.0701 -0.0110 0.0040 37 FE2 2px -0.1468 0.1367 0.0009 -0.1342 0.1307 0.1854 -0.0514 -0.8589 -0.1286 0.0472 38 FE2 2px 0.1872 -0.1759 0.0082 0.1497 -0.1709 -0.2260 0.0508 1.1165 0.1631 -0.0574 39 FE2 2px -0.2265 -0.0129 -0.0303 0.0633 0.3152 0.1279 0.0670 -0.8899 -0.1047 0.0014 40 FE2 2px -0.0420 -0.0367 0.0081 0.0075 0.0554 0.0131 0.0007 0.0174 0.0050 -0.0036 41 FE2 2pz 0.0097 -0.0137 -0.0249 0.0114 0.0020 -0.0232 -0.0465 -0.0008 -0.0245 -0.0016 42 FE2 2pz 0.1078 -0.1430 -0.2565 0.1301 0.0148 -0.2602 -0.5780 0.0070 -0.3050 -0.0171 43 FE2 2pz -0.1377 0.1728 0.3193 -0.1383 -0.0125 0.3293 0.7417 -0.0255 0.4233 0.0241 44 FE2 2pz 0.4338 -0.1479 -0.3487 -0.1516 -0.1285 0.0188 -0.4335 0.2509 -1.0362 0.1202 45 FE2 2pz 0.1615 -0.1062 -0.3068 0.0523 -0.1332 0.2468 -0.0699 0.0798 -0.5437 0.0996 46 FE2 3d0 0.0915 -0.0056 0.0150 -0.0119 0.0189 -0.0329 0.0422 -0.0072 0.0286 -0.0072 47 FE2 3d0 -0.1865 0.0087 -0.0543 0.0315 -0.0715 0.1414 -0.1023 0.0324 -0.1456 0.0528 48 FE2 3d0 0.2276 -0.0791 -0.1156 -0.1272 0.0146 -0.0099 0.0903 0.0892 -0.2018 -0.0773 49 FE2 3d1+ -0.0995 0.0293 -0.0063 -0.0221 0.0136 0.0363 -0.0197 -0.0886 -0.0158 0.0070 50 FE2 3d1+ 0.2320 -0.1213 0.0229 0.0817 -0.0162 -0.1014 0.0524 0.2812 0.0522 -0.0215 51 FE2 3d1+ -0.2201 -0.0295 -0.0430 0.1096 0.1037 0.0039 0.0625 0.0524 -0.0371 -0.0419 52 FE2 3d2+ 0.1626 0.0130 0.0175 -0.0358 0.0339 0.0144 0.0017 -0.1069 -0.0149 0.0095 53 FE2 3d2+ -0.4025 -0.0680 -0.0381 0.1065 -0.0738 -0.0489 0.0087 0.3246 0.0462 -0.0307 54 FE2 3d2+ 0.2592 0.0549 0.0000 -0.0073 0.0718 -0.0163 -0.0200 -0.1571 0.0157 0.0003 55 FE2 4f0 -0.0056 0.3271 0.7422 0.2241 -0.0720 0.1246 -0.2059 0.0075 -0.0931 -0.0006 56 FE2 4f1+ -0.0246 0.1750 0.2027 -0.4032 -0.1503 0.2494 -0.3954 0.2440 -0.1607 0.0690 57 FE2 4f2+ 0.0747 0.0639 0.0965 -0.1970 -0.0280 0.0993 -0.0366 -0.0299 0.0665 -0.0168 58 FE2 4f3+ -0.0251 -0.0009 0.2013 0.7199 0.0350 -0.1290 0.1294 -0.0467 -0.1112 0.0509 59 H1 1s -0.0420 0.0197 -0.0312 0.0169 -0.0270 -0.0251 -0.0080 -0.0644 -0.0193 0.0116 60 H1 1s -0.0769 0.0626 -0.0744 -0.0337 0.0786 0.1306 0.0126 0.0327 -0.0777 0.0234 61 H23 1s 0.1083 -0.0487 -0.0047 0.0153 0.0483 -0.0300 -0.0354 0.0523 -0.0268 0.0152 62 H23 1s -0.0429 -0.1302 -0.1329 0.0883 -0.1023 0.0167 0.1638 -0.0270 -0.0214 0.0656 63 O1 1s 0.0384 0.2795 -0.1823 -0.0070 -0.0594 -0.1828 -0.1737 -0.2617 -0.0708 0.0370 64 O1 1s 0.0948 0.3549 -0.2592 0.0069 -0.0591 -0.1751 -0.1654 -0.2948 -0.0892 0.0914 65 O1 2px -0.0377 0.0712 -0.0731 0.0053 -0.0121 -0.0615 -0.0770 -0.1060 -0.0633 0.0198 66 O1 2px 0.1122 -0.2631 0.2402 -0.0129 0.0212 0.0590 0.1264 0.3110 0.1845 -0.0962 67 O1 2px 0.1156 -0.0649 0.1120 -0.0159 -0.0073 -0.0412 0.0110 0.0462 0.1167 -0.0066 68 O1 2pz 0.0409 -0.0731 -0.0131 0.0188 -0.0325 0.0777 -0.0785 -0.0026 -0.0640 0.0136 69 O1 2pz -0.0852 0.1724 -0.0305 -0.0041 0.0815 -0.1408 0.1384 -0.0191 0.1032 -0.0083 70 O1 2pz 0.0975 -0.0978 -0.0377 0.0550 0.0852 0.0978 -0.1685 -0.2715 -0.0398 0.0201 71 O1 3d0 0.1474 0.1342 -0.0201 -0.0667 0.0543 -0.0623 -0.1346 -0.0006 0.0423 -0.0437 72 O1 3d1+ 0.1018 -0.3423 0.0466 0.0692 0.1705 0.3072 -0.2593 -0.2632 -0.0289 0.0568 73 O1 3d2+ -0.0419 0.1251 -0.1018 0.0136 -0.0747 -0.1647 -0.1357 -0.2258 -0.0977 -0.0012 74 O23 1s -0.4817 -0.3220 -0.0475 0.1059 0.1639 -0.3832 -0.3290 0.1800 -0.0094 0.0480 75 O23 1s -0.6965 -0.4410 -0.1223 0.2087 0.1556 -0.4084 -0.2804 0.1916 -0.0088 0.1971 76 O23 2px 0.1177 0.1077 0.0043 -0.0282 -0.0741 0.0624 0.0846 -0.1365 0.0363 0.0085 77 O23 2px -0.2403 -0.3012 -0.0395 0.1028 0.1701 -0.0992 -0.1143 0.3426 -0.0946 0.0403 78 O23 2px 0.3796 -0.0084 -0.0707 0.0041 0.0574 0.0210 -0.0051 -0.0082 -0.0984 -0.0001 79 O23 2py -0.0184 0.0822 0.0489 -0.0490 -0.0371 0.1509 0.1094 -0.0041 0.0544 -0.0307 80 O23 2py 0.0247 -0.3313 -0.1573 0.1926 0.0507 -0.2939 -0.1032 0.0721 -0.1193 0.1804 81 O23 2py -0.2081 -0.1844 -0.1148 0.0603 -0.0145 0.0193 0.0402 0.0235 -0.1261 0.0235 82 O23 2pz 0.0443 -0.0211 -0.1336 0.1482 -0.0449 0.1204 -0.1084 0.0316 -0.1350 -0.0066 83 O23 2pz -0.0630 0.0010 0.2403 -0.3489 0.0203 -0.1896 0.1389 -0.0366 0.2501 0.1222 84 O23 2pz 0.1040 0.0590 -0.2432 0.2025 -0.3151 0.0836 -0.2491 0.3024 -0.2330 0.0046 85 O23 3d2- -0.3679 -0.1914 0.0107 0.0038 0.1851 -0.1872 -0.3003 0.1982 -0.1406 -0.0692 86 O23 3d1- -0.2759 -0.0086 0.2696 -0.3543 0.2278 -0.2261 0.3364 -0.0677 -0.0443 -0.0412 87 O23 3d0 -0.5124 -0.1098 0.0044 -0.0306 -0.0111 -0.1901 -0.2055 -0.0102 0.1240 -0.0948 88 O23 3d1+ 0.0482 -0.2147 0.2731 -0.2440 0.3921 -0.0501 0.2159 -0.2779 -0.0841 -0.0631 89 O23 3d2+ -0.6847 0.0552 0.0202 -0.0213 -0.0608 0.1782 0.1094 0.0118 0.1015 -0.0237 90 N12 1s 0.0036 -0.0221 0.0191 -0.0034 0.0215 0.0056 -0.0038 0.0058 0.0122 -0.0089 91 N12 2px -0.0153 0.0557 -0.0345 0.0079 -0.0630 -0.0048 0.0131 -0.0041 -0.0585 0.0056 92 N12 2px -0.0136 -0.0505 -0.0100 -0.0075 -0.0302 0.0846 0.0569 0.0561 -0.1806 -0.0207 93 N12 2py 0.0296 0.0883 -0.0552 0.0140 -0.0814 -0.0015 0.0237 -0.0056 -0.1065 0.0048 94 N12 2py 0.1455 0.0228 -0.0661 -0.0033 -0.0981 0.1652 0.1343 0.0685 -0.3974 -0.0294 95 N12 2pz 0.0037 0.0709 -0.0556 0.0026 -0.0643 0.0097 0.0415 -0.0007 -0.1196 0.0079 96 N12 2pz 0.0637 -0.0473 -0.0491 0.0055 -0.0342 0.1013 0.1071 0.0610 -0.3528 0.0117 97 N3 1s -0.0034 0.0241 -0.0052 0.0032 -0.0110 -0.0078 -0.0018 -0.0087 0.0147 -0.0025 98 N3 2px 0.0010 0.0391 -0.0147 -0.0007 -0.0345 -0.0125 0.0063 -0.0089 0.0171 0.0046 99 N3 2px -0.0099 -0.0034 0.0132 -0.0049 -0.0340 -0.0799 -0.0228 -0.0019 0.1299 0.0203 100 N3 2pz 0.0194 -0.1295 0.0438 -0.0111 0.0831 0.0533 0.0176 0.0374 -0.1004 -0.0118 101 N3 2pz 0.0276 0.0125 -0.0216 0.0175 0.0530 0.0679 0.0477 -0.0007 -0.1703 -0.0233 102 N45 1s -0.0310 0.0044 0.0014 -0.0013 -0.0038 0.0096 0.0125 0.0139 0.0004 -0.0019 103 N45 2px 0.0180 0.0080 0.0037 -0.0083 0.0161 0.0012 -0.0177 -0.0839 -0.0013 0.0081 104 N45 2px -0.2256 0.0024 0.0561 -0.0156 0.0205 0.0879 0.1187 -0.0081 0.0895 -0.0122 105 N45 2py 0.1092 0.0084 0.0114 -0.0178 0.0264 -0.0093 -0.0224 -0.0987 0.0077 0.0124 106 N45 2py -0.0861 0.0931 0.0778 -0.0579 0.0248 0.1285 0.1980 -0.2551 0.1717 -0.0017 107 N45 2pz -0.0411 -0.0111 -0.0047 0.0089 -0.0131 -0.0123 0.0169 0.0793 -0.0149 -0.0106 108 N45 2pz 0.3254 -0.0886 -0.0812 -0.0108 -0.0211 -0.1527 -0.1217 0.1848 -0.1091 -0.0593 109 N6 1s 0.0005 0.0025 0.0014 -0.0069 -0.0017 0.0082 0.0048 -0.0125 -0.0026 0.0020 110 N6 2px 0.0029 0.0170 -0.0049 -0.0223 0.0142 0.0372 0.0107 -0.1060 -0.0258 0.0057 111 N6 2px 0.0191 -0.0073 -0.0486 0.0094 0.0362 -0.0411 -0.1146 -0.1584 -0.1179 0.0091 112 N6 2pz -0.0005 0.0155 -0.0026 -0.0217 0.0064 0.0208 -0.0015 -0.0634 -0.0234 0.0054 113 N6 2pz 0.0000 -0.0134 -0.0503 -0.0071 0.0437 -0.0202 -0.0582 -0.0900 -0.1013 -0.0302 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0018 0.0016 0.0012 0.0007 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.0490 -0.0665 -0.1302 0.0005 -0.0066 0.0470 0.0193 -0.0394 0.1361 -0.0207 2 FE1 1s 0.2174 -0.2965 -0.5846 -0.0017 -0.0405 0.2619 0.0887 -0.2133 0.7446 -0.1075 3 FE1 1s -0.2132 0.2931 0.5908 0.0189 0.0887 -0.4392 -0.0259 0.3057 -1.0932 0.1155 4 FE1 1s 0.0969 -0.1923 -0.5973 -0.1098 -0.1775 1.0502 -0.7863 -0.2134 1.8127 -0.2996 5 FE1 1s -0.0820 0.3416 -1.8487 0.3160 -1.3310 1.9564 -1.0091 -1.3727 2.4231 0.2830 6 FE1 1s 0.0092 0.0223 -0.1577 0.0152 0.0378 -0.0250 -0.0246 -0.0031 0.0230 -0.0691 7 FE1 2px 0.0197 0.0028 0.0008 0.0018 0.0104 0.0068 -0.0003 -0.0065 -0.0019 0.0023 8 FE1 2px 0.2357 0.0314 0.0091 0.0145 0.1358 0.1239 -0.0156 -0.1199 -0.0157 0.1025 9 FE1 2px -0.3325 -0.0453 -0.0134 -0.0325 -0.2727 -0.2506 0.0261 0.2202 0.0241 -0.1832 10 FE1 2px 0.4751 0.0082 -0.0034 0.2090 1.3885 1.2068 0.0731 -0.2711 0.1222 0.4486 11 FE1 2px -0.0174 0.0008 -0.0066 0.0273 -0.1334 0.2091 0.0335 -0.1871 -0.0567 0.2138 12 FE1 2pz -0.0009 -0.0068 0.0016 -0.0029 0.0012 -0.0016 -0.0021 0.0029 -0.0055 0.0001 13 FE1 2pz -0.0099 -0.0878 0.0200 -0.0392 0.0129 -0.0280 -0.0325 0.0555 -0.0962 -0.0103 14 FE1 2pz 0.0150 0.1267 -0.0431 0.0553 -0.0375 0.0896 0.0453 -0.1227 0.2524 0.0181 15 FE1 2pz -0.0101 -0.2912 0.5986 -0.1173 0.4014 -1.1874 0.6677 0.6250 -2.1766 0.2051 16 FE1 2pz -0.0080 -0.0690 0.6539 -0.0971 0.1318 -0.2415 0.0919 0.2909 -0.4917 0.1794 17 FE1 3d0 0.0022 -0.0182 0.0231 -0.0131 0.0514 -0.0845 0.0600 0.0281 -0.1022 -0.0204 18 FE1 3d0 -0.0096 0.0712 -0.1422 0.0521 -0.1986 0.3863 -0.2789 -0.1361 0.5086 0.0290 19 FE1 3d0 0.0616 0.0658 0.0046 -0.0400 0.4471 -0.5252 0.3611 0.1010 -0.2949 -0.2069 20 FE1 3d1+ 0.0263 -0.0057 0.0033 0.0068 0.2034 0.0468 -0.0181 -0.0026 0.0344 0.0508 21 FE1 3d1+ -0.0780 0.0258 -0.0084 -0.0245 -0.8187 -0.2256 0.0653 -0.0989 -0.2180 -0.1814 22 FE1 3d1+ -0.0432 -0.0448 -0.0155 -0.0885 0.2572 -0.3699 -0.1221 0.0570 0.1074 0.1608 23 FE1 3d2+ 0.0343 0.0095 -0.0069 -0.0172 -0.1551 0.0040 0.0181 0.0101 -0.0177 0.0317 24 FE1 3d2+ -0.0820 -0.0297 0.0230 0.0531 0.6203 0.0072 -0.0723 0.0146 0.1184 -0.1259 25 FE1 3d2+ 0.0702 -0.0234 -0.0666 0.0334 -0.7991 0.8191 0.2674 -0.1961 -0.2935 0.6686 26 FE1 4f0 0.0033 -0.0468 0.0960 -0.0333 -0.0200 0.0280 -0.0220 0.0041 0.0003 0.0394 27 FE1 4f1+ 0.0955 -0.0064 0.0053 -0.0006 0.0888 0.0328 0.0071 0.0559 0.0358 -0.0205 28 FE1 4f2+ 0.8783 0.1316 -0.0085 -0.0393 -0.1397 -0.0642 -0.0095 -0.0203 -0.0222 -0.0337 29 FE1 4f3+ -0.2200 -0.1133 0.0564 -0.0169 -0.0329 0.0449 -0.0092 -0.0260 0.0714 0.0121 30 FE2 1s 0.0181 -0.1345 -0.3869 -0.0428 0.0288 -0.0782 0.0768 0.0316 -0.1302 0.0909 31 FE2 1s 0.0799 -0.5986 -1.7161 -0.2058 0.1411 -0.4083 0.3917 0.1776 -0.7168 0.5020 32 FE2 1s -0.0756 0.5922 1.6594 0.2555 -0.1718 0.5282 -0.4210 -0.2956 1.0706 -0.7286 33 FE2 1s -0.0126 -0.3795 -1.0175 -0.3225 0.1070 -0.5999 0.0453 0.8065 -2.1331 1.4360 34 FE2 1s 0.0673 -0.2136 2.4456 -0.2802 1.1605 -1.7681 0.7618 1.1831 -2.3044 -0.2176 35 FE2 1s -0.0057 -0.0334 0.0721 -0.0051 0.0000 -0.0342 0.1043 0.0075 -0.0278 -0.0157 36 FE2 2px 0.0103 0.0155 0.0047 0.0064 -0.0082 -0.0076 -0.0023 0.0000 0.0009 -0.0006 37 FE2 2px 0.1365 0.1724 0.0660 0.0348 -0.0999 -0.1612 -0.0626 -0.0251 0.0459 0.0090 38 FE2 2px -0.1734 -0.2206 -0.0881 0.0099 0.1700 0.3373 0.1274 0.0128 -0.1205 -0.0107 39 FE2 2px 0.0084 0.1465 0.1023 -0.4835 -0.2791 -1.6786 -0.4718 0.9657 1.0184 -0.1255 40 FE2 2px -0.0263 -0.0090 -0.0012 0.0024 -0.0085 -0.1867 -0.0275 -0.0815 -0.0118 -0.0866 41 FE2 2pz 0.0029 -0.0049 0.0411 0.0077 0.0009 -0.0040 0.0038 0.0009 -0.0039 0.0030 42 FE2 2pz 0.0259 -0.0403 0.5155 0.0568 0.0114 -0.0622 0.0849 0.0028 -0.0628 0.0424 43 FE2 2pz -0.0323 0.0562 -0.7360 -0.0384 -0.0334 0.1355 -0.1535 -0.0321 0.1932 -0.1171 44 FE2 2pz -0.0123 -0.1634 1.6874 -0.3104 0.2358 -0.7793 -0.0105 0.8125 -2.2585 0.9749 45 FE2 2pz 0.0171 -0.1018 0.3240 -0.0326 0.3064 -0.4730 0.3661 0.2158 -0.4849 -0.2455 46 FE2 3d0 -0.0001 0.0260 -0.0585 0.0161 -0.0071 0.0188 0.0232 -0.0442 0.1079 -0.0312 47 FE2 3d0 -0.0040 -0.0920 0.2017 -0.0735 0.0532 -0.1386 -0.1169 0.2320 -0.5367 0.1425 48 FE2 3d0 -0.0001 0.0327 0.2761 0.0222 -0.1209 0.1326 0.4375 -0.4155 0.3985 0.1842 49 FE2 3d1+ 0.0247 -0.0002 0.0169 0.0392 0.0072 0.2151 0.1020 -0.0616 -0.1469 -0.0703 50 FE2 3d1+ -0.0832 -0.0145 -0.0395 -0.1499 0.0244 -0.7768 -0.3470 0.4011 0.6040 0.2290 51 FE2 3d1+ -0.0944 -0.0896 -0.0131 -0.1348 -0.2108 -0.0083 0.1653 0.2755 0.0755 -0.6567 52 FE2 3d2+ 0.0283 0.0483 -0.0001 0.0005 0.0330 0.1145 0.0580 0.0079 -0.0655 0.0260 53 FE2 3d2+ -0.0907 -0.1438 -0.0056 -0.0167 -0.0816 -0.4266 -0.2042 0.0512 0.3027 -0.1268 54 FE2 3d2+ -0.0350 0.1224 0.0255 -0.1481 -0.2040 -0.1074 0.1357 0.5035 -0.1088 0.6535 55 FE2 4f0 0.0336 -0.2993 0.1308 -0.2979 0.0277 -0.0067 0.0421 -0.0268 0.0019 -0.0353 56 FE2 4f1+ -0.1520 0.5642 -0.1315 0.2145 -0.0053 -0.0422 -0.0090 0.0871 0.0633 -0.0268 57 FE2 4f2+ 0.1156 -0.5254 0.0746 0.7597 -0.0567 -0.0975 -0.0254 0.1088 0.0674 0.0441 58 FE2 4f3+ -0.0266 0.3848 -0.0554 0.4599 -0.0071 -0.0304 -0.0135 0.0376 -0.0604 0.0443 59 H1 1s 0.0203 0.0065 -0.0043 -0.0004 -0.0373 -0.3693 0.2881 -0.8839 -0.0146 -0.0264 60 H1 1s -0.0640 0.0450 -0.0506 0.1563 0.1258 -0.4629 0.0323 -0.7020 -0.0703 0.4167 61 H23 1s -0.0205 0.0009 -0.0207 0.0261 0.0907 -0.1336 1.3213 0.4219 0.4965 0.4378 62 H23 1s 0.0469 0.0123 -0.0666 -0.0115 -0.0743 0.0181 0.8560 0.4246 0.0555 -1.1163 63 O1 1s 0.0657 0.0669 -0.0095 0.1319 -0.3882 0.3335 0.2016 0.0228 -0.5065 -0.5687 64 O1 1s 0.0085 0.0853 -0.0290 0.2754 -0.5727 0.5224 0.3641 0.0325 -0.9251 -1.1659 65 O1 2px 0.0250 0.0175 -0.0197 0.0577 -0.0153 -0.1459 0.0990 -0.3467 -0.0911 0.0274 66 O1 2px -0.0219 -0.0896 0.0695 -0.2327 0.2887 0.4433 -0.5353 1.4034 0.5010 0.0538 67 O1 2px -0.0175 -0.0298 0.1161 -0.0241 0.3989 -0.0944 -0.0497 0.3893 0.0981 -0.3549 68 O1 2pz 0.0286 -0.0094 0.0473 0.0631 0.1018 0.2641 0.0632 -0.1850 0.0636 -0.0363 69 O1 2pz -0.1386 -0.0025 -0.0801 -0.2512 -0.4768 -1.1376 -0.2022 0.6663 -0.2840 0.1201 70 O1 2pz 0.0086 0.0786 0.2932 -0.1104 0.1878 -1.1281 0.0562 0.4404 -0.3093 -0.2623 71 O1 3d0 -0.0010 0.0370 0.0692 0.0096 -0.0737 -0.1013 0.1055 -0.3576 -0.0630 -0.0375 72 O1 3d1+ 0.0014 -0.0141 0.0050 0.0360 0.3586 0.4065 0.0552 -0.1206 0.0491 -0.0439 73 O1 3d2+ 0.0984 -0.0051 -0.0447 -0.0289 -0.1510 0.3331 -0.0840 0.4835 -0.0761 -0.1377 74 O23 1s -0.0256 -0.0334 -0.0214 0.0739 0.6087 -0.3985 -0.5774 0.1084 0.3865 -0.1183 75 O23 1s 0.0004 0.0410 -0.0458 0.1180 0.9508 -0.6872 -0.9708 0.2126 0.7219 -0.1503 76 O23 2px 0.0792 0.0460 0.0249 -0.0402 0.0894 -0.0231 -0.2771 -0.0250 0.0289 -0.1796 77 O23 2px -0.1919 -0.0784 -0.0847 0.1234 -0.1204 -0.0783 0.9796 0.1580 0.0745 0.3876 78 O23 2px -0.0471 -0.0259 -0.1324 0.0552 -0.2596 0.2368 0.2215 0.4182 -0.1775 -0.2828 79 O23 2py -0.0297 0.0062 0.0409 -0.0033 -0.1320 0.1171 -0.3232 -0.2266 -0.2039 0.3629 80 O23 2py 0.0639 0.0162 -0.1249 0.0469 0.6333 -0.5729 1.2887 0.8668 0.9309 -1.1232 81 O23 2py 0.0128 -0.0721 -0.1623 0.0660 0.4835 -0.2738 -0.0167 -0.0138 0.3922 -0.6029 82 O23 2pz -0.0313 -0.0570 0.1034 -0.0534 -0.1814 -0.0848 0.0261 0.0021 0.3852 -0.0128 83 O23 2pz 0.1309 0.0639 -0.1651 0.1522 0.7767 0.3589 0.0933 0.0181 -1.5891 0.2129 84 O23 2pz 0.0736 -0.0730 0.4172 0.0136 0.7065 -0.1599 0.6273 0.2943 -0.8953 0.1776 85 O23 3d2- -0.1473 -0.1588 -0.1152 0.0939 0.0438 -0.0233 -0.6971 -0.2360 -0.2068 -0.1556 86 O23 3d1- 0.0784 0.1172 0.0639 0.1128 0.4827 0.2231 0.1559 0.0048 -0.4038 0.1576 87 O23 3d0 0.0271 -0.0311 0.1770 -0.0536 0.0648 -0.0254 0.4085 0.1762 0.2239 0.2100 88 O23 3d1+ -0.1111 0.1297 0.0220 -0.0365 0.0062 -0.0452 0.0588 0.0403 -0.1706 0.0421 89 O23 3d2+ -0.1424 -0.0604 0.0775 0.1065 -0.1506 0.0681 0.4578 0.0620 -0.0586 -0.0180 90 N12 1s -0.0077 -0.0001 -0.0086 0.0006 -0.0233 0.0195 -0.0085 -0.0013 0.0001 0.0100 91 N12 2px 0.0339 -0.0090 0.0018 -0.0003 0.0454 0.1958 -0.0306 -0.0682 0.1205 0.2412 92 N12 2px -0.0117 -0.0432 0.0113 -0.0191 0.0599 -0.1623 0.0398 0.1041 -0.0953 -0.1572 93 N12 2py 0.0349 -0.0158 0.0029 -0.0108 0.0381 0.0199 -0.0875 -0.0274 0.1949 -0.0984 94 N12 2py 0.0824 -0.0910 -0.0134 -0.0399 0.0687 0.0413 0.1196 0.0668 -0.2272 0.1066 95 N12 2pz 0.0252 -0.0142 0.0006 -0.0062 0.0518 -0.1777 0.0931 0.0091 -0.2471 -0.0052 96 N12 2pz 0.0397 -0.0534 -0.0628 0.0248 0.0221 0.1145 -0.0102 0.0341 -0.0268 -0.1023 97 N3 1s 0.0075 0.0032 -0.0022 -0.0028 0.0061 0.0101 -0.0200 -0.0110 0.0157 0.0112 98 N3 2px 0.0254 0.0081 0.0003 0.0026 0.1350 -0.1025 0.0216 0.0940 -0.0320 -0.2034 99 N3 2px 0.0228 0.0283 -0.0217 0.0448 -0.0612 0.1577 0.0293 -0.0034 0.0883 -0.0863 100 N3 2pz -0.0435 -0.0304 -0.0044 -0.0013 -0.0799 0.0004 0.0595 0.0630 -0.0265 -0.0741 101 N3 2pz -0.0228 -0.0337 -0.0429 -0.0160 -0.0782 -0.0420 -0.1139 -0.0245 0.1147 -0.0293 102 N45 1s -0.0036 -0.0098 -0.0187 -0.0068 -0.0134 0.0062 0.0063 0.0083 -0.0119 0.0149 103 N45 2px 0.0134 0.0166 -0.0127 -0.0213 0.0083 -0.1470 -0.0709 0.1783 0.0327 0.2327 104 N45 2px -0.0070 -0.0599 -0.3303 0.0186 0.0036 0.1454 0.1000 -0.0615 0.1155 -0.2091 105 N45 2py 0.0223 0.0192 -0.0356 0.0031 0.0185 -0.0061 -0.0518 -0.0390 -0.1192 -0.0988 106 N45 2py 0.0397 0.0099 -0.5407 -0.0467 -0.1047 0.0407 0.1250 0.0266 0.2611 0.2489 107 N45 2pz -0.0177 -0.0170 0.0550 -0.0160 -0.0071 -0.0452 -0.0564 0.1633 -0.1156 0.0363 108 N45 2pz -0.0092 0.0696 0.5512 0.0522 0.1001 0.0219 0.0855 -0.1704 0.1466 0.1516 109 N6 1s 0.0052 -0.0010 -0.0080 0.0066 0.0140 -0.0044 -0.0082 -0.0046 -0.0020 -0.0083 110 N6 2px 0.0268 0.0215 0.0270 0.0245 0.0104 -0.0243 -0.0007 -0.0455 0.1116 -0.1209 111 N6 2px 0.0177 0.0662 0.3691 -0.0850 0.0084 -0.0807 -0.0078 0.2379 -0.0988 -0.0020 112 N6 2pz 0.0189 0.0149 0.0309 0.0193 0.0089 -0.0015 -0.0463 -0.0429 -0.1450 0.1407 113 N6 2pz 0.0077 0.0588 0.2833 -0.0612 -0.1255 0.0058 0.0815 0.0076 0.0716 0.0225 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0374 0.0501 -0.0441 0.1705 -0.0085 -0.0411 0.0138 0.0608 -0.1438 0.0971 2 FE1 1s 0.2068 0.2817 -0.2490 0.9492 -0.0428 -0.2463 0.0812 0.3674 -0.8863 0.6099 3 FE1 1s -0.2972 -0.4335 0.3865 -1.2870 0.0403 0.4254 -0.1098 -0.5719 1.3646 -1.0254 4 FE1 1s 0.8243 1.0121 -0.9207 3.3183 0.0066 -1.3089 0.5119 1.6090 -4.6097 1.6460 5 FE1 1s -0.6580 -0.0414 0.2648 2.2304 -2.4709 -0.3302 -1.3124 -1.0843 0.5059 -3.8593 6 FE1 1s -0.0683 -0.0486 0.0317 0.5013 -0.1895 -0.1648 -0.0503 0.0432 -0.0592 0.1224 7 FE1 2px -0.0003 0.0015 0.0009 0.0004 0.0018 0.0002 0.0031 -0.0004 -0.0003 0.0000 8 FE1 2px -0.0174 -0.0023 -0.0116 -0.0093 -0.0242 0.0289 0.0435 0.0218 0.0293 -0.0026 9 FE1 2px -0.0055 0.0252 0.0006 0.0199 0.0388 -0.0571 -0.0851 -0.0225 -0.0581 0.0087 10 FE1 2px 0.7588 -0.5616 0.4636 -0.0427 0.2306 0.2197 -0.1788 -0.2341 0.2210 0.1056 11 FE1 2px -0.1645 0.0364 -0.1163 -0.0510 -0.1137 0.1054 -0.1825 0.0796 0.0682 -0.0279 12 FE1 2pz -0.0002 -0.0009 0.0007 -0.0032 0.0002 0.0013 -0.0005 0.0001 -0.0035 0.0009 13 FE1 2pz 0.0045 -0.0107 0.0072 -0.1178 0.0604 -0.0203 0.0136 -0.0274 0.0431 -0.0969 14 FE1 2pz 0.0006 0.0464 -0.0371 0.2616 -0.1114 -0.0104 -0.0270 0.0789 -0.1304 0.2702 15 FE1 2pz 0.1126 -0.4687 0.4924 -2.0206 0.3761 1.0834 0.0310 -0.6982 1.4681 -2.1019 16 FE1 2pz 0.4840 0.2488 -0.2091 -0.8081 0.6113 0.4784 0.3068 0.2356 -0.2331 0.3950 17 FE1 3d0 -0.0239 -0.0387 0.0342 -0.0134 0.0040 0.0144 0.0078 0.0036 -0.0026 0.0025 18 FE1 3d0 0.0381 0.1279 -0.1286 0.1469 -0.0183 -0.0968 -0.0241 -0.0027 -0.0113 0.0543 19 FE1 3d0 -0.3358 -0.1511 0.1064 0.7907 -0.2260 -0.6934 -0.0394 0.3412 -0.2766 1.4358 20 FE1 3d1+ 0.0484 -0.0607 0.0470 -0.0219 -0.0696 -0.0052 -0.0426 -0.0330 -0.0224 -0.0046 21 FE1 3d1+ -0.3156 0.3388 -0.2226 0.0992 0.2590 0.0135 0.3061 0.1625 0.1014 0.0299 22 FE1 3d1+ -0.3372 -0.0268 0.2045 -0.1976 -1.0431 -0.2391 -0.2752 0.4226 -0.2057 -0.2755 23 FE1 3d2+ 0.0013 -0.0221 0.0610 0.0024 -0.0218 -0.0175 0.0522 0.0052 0.0000 0.0080 24 FE1 3d2+ 0.0781 0.0114 -0.2094 -0.0165 0.1088 0.0719 -0.2742 -0.0461 -0.0119 -0.0224 25 FE1 3d2+ 0.1803 -0.3899 0.8287 -0.0441 -0.6218 -0.1363 0.4451 0.0444 0.0322 -0.2563 26 FE1 4f0 0.0589 0.0471 -0.0328 -0.0436 0.0150 0.0185 0.0051 0.0188 -0.0522 0.0217 27 FE1 4f1+ 0.0634 -0.0423 -0.0022 -0.0036 0.0222 0.0083 -0.0125 -0.0161 0.0072 0.0002 28 FE1 4f2+ -0.0683 0.0761 -0.0378 -0.0021 -0.0180 -0.0006 0.0057 0.0038 -0.0030 0.0095 29 FE1 4f3+ 0.0140 0.0276 -0.0237 0.0041 0.0018 -0.0146 -0.0042 0.0136 -0.0155 0.0563 30 FE2 1s 0.1115 0.0581 -0.0299 -0.1623 0.0389 0.0812 0.0135 0.0216 -0.1204 -0.0508 31 FE2 1s 0.6200 0.3282 -0.1712 -0.9172 0.2207 0.4522 0.0791 0.1316 -0.7509 -0.3223 32 FE2 1s -0.9213 -0.5088 0.2630 1.3140 -0.3087 -0.5596 -0.1069 -0.2037 1.1315 0.5228 33 FE2 1s 2.0317 1.1541 -0.7204 -3.0983 1.1444 1.1654 0.5161 0.7874 -3.9593 -1.5889 34 FE2 1s 0.0650 -0.2730 0.0410 -2.5935 1.8939 0.0102 0.7269 0.2654 2.6796 4.2145 35 FE2 1s 0.0072 -0.0113 0.0081 -0.4733 0.2272 0.1633 0.0894 -0.0632 0.0839 -0.1635 36 FE2 2px -0.0017 0.0010 -0.0028 -0.0005 -0.0032 -0.0003 0.0033 -0.0019 0.0001 0.0030 37 FE2 2px -0.0001 -0.0222 0.0031 -0.0030 -0.0157 -0.0148 0.0347 0.0810 -0.0105 -0.0615 38 FE2 2px -0.0019 0.0545 0.0092 0.0160 0.0508 0.0292 -0.0721 -0.1489 0.0246 0.1248 39 FE2 2px 0.1333 -0.5929 -0.3873 -0.1789 -0.4358 -0.1526 -0.1917 0.4828 -0.2161 -0.4376 40 FE2 2px 0.0131 -0.0343 0.1183 0.0587 0.2114 -0.0551 -0.1635 0.3846 -0.0148 -0.2187 41 FE2 2pz 0.0028 0.0013 -0.0010 -0.0025 0.0002 -0.0011 -0.0001 -0.0007 0.0021 0.0002 42 FE2 2pz 0.0473 0.0145 -0.0017 -0.1042 0.0192 0.0921 0.0032 0.0044 -0.0105 -0.0284 43 FE2 2pz -0.1430 -0.0627 0.0177 0.2638 -0.0482 -0.1647 -0.0060 -0.0135 0.0487 0.0829 44 FE2 2pz 1.3656 0.6623 -0.2364 -2.3396 0.6207 0.5175 0.1395 0.0697 -0.6551 -1.4695 45 FE2 2pz -0.2267 -0.2373 0.1614 -1.1020 0.6542 -0.0528 0.2343 -0.1096 0.8031 0.4884 46 FE2 3d0 -0.0640 -0.0367 0.0153 0.0125 0.0156 0.0121 -0.0014 0.0032 -0.0139 0.0193 47 FE2 3d0 0.2645 0.1292 -0.0441 -0.1216 -0.0336 -0.0295 0.0130 -0.0429 0.0676 -0.1982 48 FE2 3d0 -0.1780 -0.0940 0.0667 -1.5899 0.4707 0.3880 -0.1277 0.1475 -0.0886 -0.2037 49 FE2 3d1+ -0.0453 0.0426 -0.0463 -0.0111 -0.0599 -0.0136 0.0563 0.0495 0.0040 -0.0257 50 FE2 3d1+ 0.2229 -0.2538 0.1051 0.0241 0.1905 0.0478 -0.3135 -0.2078 -0.0262 0.1235 51 FE2 3d1+ -0.0002 -0.0783 -0.0916 -0.4262 -1.3496 -0.2320 0.4800 0.2038 -0.2786 -0.6533 52 FE2 3d2+ -0.0636 -0.0065 -0.0979 0.0225 0.0224 -0.0011 0.0539 -0.0122 0.0060 0.0042 53 FE2 3d2+ 0.2719 -0.0338 0.3481 -0.1075 -0.1284 0.0019 -0.2559 0.0185 -0.0410 -0.0262 54 FE2 3d2+ -0.6783 -0.2152 -1.0689 0.3152 0.5352 0.0135 0.4672 0.2194 0.1630 0.2716 55 FE2 4f0 -0.0601 -0.0407 0.0367 -0.0416 0.0216 0.0143 -0.0008 -0.0165 0.0471 -0.0063 56 FE2 4f1+ 0.0450 -0.0469 -0.0104 -0.0210 -0.0441 -0.0045 -0.0138 0.0045 -0.0062 -0.0060 57 FE2 4f2+ 0.0187 -0.0655 -0.0531 -0.0069 -0.0333 -0.0039 -0.0009 0.0067 -0.0080 -0.0110 58 FE2 4f3+ 0.0595 0.0310 -0.0219 -0.0169 -0.0107 -0.0047 -0.0046 0.0030 -0.0045 -0.0110 59 H1 1s 0.4807 -0.2782 -0.5316 0.0033 -0.1749 -0.3199 0.2427 -0.1320 0.1979 -0.1039 60 H1 1s -1.2372 0.7744 0.9910 0.4891 -0.2140 1.3163 0.4747 0.0845 0.8380 -0.1484 61 H23 1s 0.1370 0.7330 0.2648 0.1427 0.0208 -0.5325 -0.3232 -0.1536 0.3463 -0.2519 62 H23 1s 0.1791 -2.0014 -0.1248 0.6527 -0.6447 2.3408 -0.6152 -0.7935 1.3940 0.2749 63 O1 1s -0.5619 -0.1051 -0.0285 -0.0306 0.3439 -0.3391 -0.3196 0.0761 0.0942 0.0009 64 O1 1s -0.9739 -0.2551 -0.0867 -0.0143 0.6928 -0.6912 -0.8194 0.0584 0.2348 -0.0050 65 O1 2px -0.2992 0.1725 0.1375 0.1416 -0.0647 0.2433 0.2142 0.0064 0.1713 -0.0734 66 O1 2px 1.1316 -0.3998 -0.3295 -0.5528 0.2456 -0.7597 -0.8217 0.0616 -1.0017 0.3891 67 O1 2px 0.5354 0.2601 -0.2001 -0.1090 0.2281 -0.1109 -0.1309 0.1191 -1.5001 0.2730 68 O1 2pz 0.0773 -0.0420 0.1333 -0.0624 0.1841 0.0207 -0.0208 0.0027 -0.0009 0.1387 69 O1 2pz -0.1903 0.1311 -0.3704 -0.0540 -0.5071 -0.0042 0.0678 0.0047 0.0098 -0.6286 70 O1 2pz 0.1182 -0.1612 -0.2077 -0.1559 1.5564 -0.0686 -0.0008 0.3516 0.1114 1.7165 71 O1 3d0 0.0708 0.0754 -0.1167 -0.0037 -0.0631 -0.0538 0.0963 -0.0744 0.0964 0.0242 72 O1 3d1+ -0.0879 0.0020 -0.0853 0.2256 -0.1152 -0.0696 0.0087 0.0032 -0.0175 0.0889 73 O1 3d2+ -0.2393 0.0549 0.1593 -0.0308 0.0513 0.0283 -0.0336 -0.0208 0.0687 0.0027 74 O23 1s -0.5721 -0.7193 0.5001 -0.3316 0.0709 -0.5590 0.4064 -0.1126 0.1599 -0.4736 75 O23 1s -1.1410 -1.3169 0.9828 -0.5545 0.0677 -1.1307 0.9972 -0.2678 0.4621 -1.2201 76 O23 2px 0.1325 0.4110 0.0338 -0.1911 -0.0720 -0.2153 0.2640 -0.2690 -0.1902 0.0974 77 O23 2px -0.4950 -1.2054 0.1263 0.6309 0.1046 0.7201 -0.8599 0.5459 1.0116 -0.4332 78 O23 2px -0.2937 0.1540 0.2264 0.0928 -0.4733 -0.0382 0.6042 -1.9222 1.2034 0.6088 79 O23 2py -0.1320 0.3270 -0.1106 -0.1310 0.1760 -0.4036 0.0936 0.3766 -0.1893 0.0368 80 O23 2py 0.2696 -1.3232 0.6185 0.5202 -0.6364 1.3204 -0.5221 -1.4826 1.2954 -0.4434 81 O23 2py -0.1640 -0.5444 0.2463 -0.0250 -0.2760 0.2065 -1.0493 -0.2649 2.4373 -0.2479 82 O23 2pz -0.2498 -0.0046 -0.1854 -0.2218 0.0003 0.0395 0.0470 0.0595 -0.0188 0.3937 83 O23 2pz 0.8391 0.0156 0.5588 0.1784 0.0757 0.0741 -0.1404 -0.3170 0.1284 -1.5516 84 O23 2pz -0.3666 -0.0726 0.0250 -1.2972 -0.2918 -0.0309 0.5929 0.2926 0.3235 3.8196 85 O23 3d2- -0.2250 -0.2071 0.0230 -0.0630 0.0301 0.0415 0.0011 -0.0232 0.1371 0.0554 86 O23 3d1- 0.0359 0.0213 -0.1110 -0.4127 0.0936 0.1740 0.0235 -0.0701 0.0684 -0.0887 87 O23 3d0 0.1321 0.0887 0.0355 0.0110 -0.0516 -0.0805 -0.1664 -0.0158 0.2104 0.0232 88 O23 3d1+ 0.0482 0.0009 0.0453 -0.2775 -0.0735 0.0686 0.0122 -0.0178 0.0077 -0.1085 89 O23 3d2+ 0.0050 0.3511 -0.0165 0.0721 0.0395 -0.0279 -0.0482 -0.0084 -0.0720 0.0523 90 N12 1s -0.0114 0.0025 0.0017 0.0176 -0.0176 -0.0023 -0.0087 -0.0063 0.0363 -0.0105 91 N12 2px 0.2494 -0.1402 0.2529 -0.0152 -0.0146 0.0274 0.4488 -0.0499 0.0624 -0.0276 92 N12 2px 0.1381 0.0819 -0.0229 0.1817 0.3263 -0.0038 0.5170 -0.1079 -0.0528 0.3406 93 N12 2py 0.0351 0.2865 -0.3236 -0.0602 0.1082 0.2234 -0.2492 0.0750 0.1871 -0.3881 94 N12 2py 0.1486 -0.0694 0.1815 0.2016 -0.1066 -0.0637 0.0142 0.3548 -0.1279 -0.0899 95 N12 2pz -0.2271 -0.1598 0.1282 -0.0287 -0.1976 -0.2137 -0.1504 -0.0874 -0.2091 0.3355 96 N12 2pz -0.0560 -0.1405 0.0110 -0.0699 0.2916 -0.0790 0.1424 -0.1908 -0.1403 0.4650 97 N3 1s 0.0107 -0.0032 0.0001 -0.0020 -0.0249 0.0091 -0.0175 -0.0172 0.0181 -0.0065 98 N3 2px 0.0610 -0.0146 0.0157 0.0930 0.3245 -0.0376 0.2667 0.2307 0.1742 0.0734 99 N3 2px 0.0881 -0.0557 0.1707 -0.0466 0.2242 0.0081 0.2956 0.1297 0.2496 -0.1095 100 N3 2pz 0.0730 -0.0175 0.0305 0.0368 0.1834 -0.0056 0.1879 0.0625 0.1105 -0.0061 101 N3 2pz -0.0611 0.0120 0.0033 -0.0873 -0.0557 -0.0171 -0.0471 0.2633 -0.0291 0.0496 102 N45 1s -0.0107 -0.0048 -0.0069 -0.0280 0.0048 0.0170 -0.0027 0.0070 0.0586 0.0532 103 N45 2px -0.0324 -0.0563 -0.2984 0.1039 -0.1050 0.0142 0.3660 -0.1516 0.0981 0.1319 104 N45 2px 0.0379 0.0388 -0.0414 -0.3146 -0.3668 0.0523 0.3754 -0.1349 -0.2191 -0.1444 105 N45 2py 0.2751 0.1833 0.1788 0.0334 -0.1764 0.0188 -0.2272 0.3698 0.1986 0.3450 106 N45 2py -0.2048 -0.0691 -0.3430 -0.2916 0.1979 0.2210 -0.0185 0.5138 -0.0713 0.3072 107 N45 2pz 0.2118 0.1175 -0.0947 -0.0301 -0.3477 0.0522 0.1138 0.3589 0.2160 0.3527 108 N45 2pz 0.0209 0.0747 -0.0396 -0.2284 0.2961 0.1799 -0.1593 0.4001 0.3338 0.9011 109 N6 1s 0.0095 0.0029 0.0056 -0.0166 -0.0010 0.0070 -0.0030 -0.0013 0.0215 0.0041 110 N6 2px -0.0315 -0.0242 0.0983 -0.1473 -0.0825 -0.0045 0.0278 0.1682 -0.0405 -0.1548 111 N6 2px -0.1103 -0.0546 -0.2523 0.1489 -0.1803 -0.1083 0.2139 0.1607 0.1703 -0.0933 112 N6 2pz 0.0813 0.0590 -0.0031 0.1537 0.2298 0.0365 -0.1573 -0.2504 0.0130 0.1854 113 N6 2pz 0.0096 -0.0377 -0.0431 -0.1386 -0.1048 0.0124 0.0674 -0.1469 0.0048 0.2762 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.0190 0.0336 -0.0149 0.0391 0.0085 -0.0110 -0.0488 0.0276 0.0084 -0.0050 2 FE1 1s -0.1187 0.2122 -0.0933 0.2496 0.0595 -0.0761 -0.3571 0.2480 0.0498 0.0586 3 FE1 1s 0.2161 -0.4079 0.1861 -0.4501 -0.0801 0.1287 0.5724 -0.3780 -0.1534 -0.0837 4 FE1 1s -0.0312 -0.2902 0.2566 -0.0209 -0.1234 0.3652 -0.5458 1.7042 1.2620 -0.4235 5 FE1 1s 0.8386 1.1388 -0.6879 1.6547 -2.4777 -1.6992 5.9770 -15.9256 1.4028 -0.2590 6 FE1 1s -0.0051 0.0234 0.0405 -0.0076 -0.1409 -0.0898 0.1192 -0.7078 0.8448 0.4277 7 FE1 2px -0.0061 0.0016 -0.0068 -0.0072 0.0067 0.0007 0.0020 -0.0037 -0.0024 -0.0001 8 FE1 2px 0.1047 -0.0247 0.1741 0.1367 -0.0467 -0.0164 -0.0147 0.0120 0.0105 -0.0002 9 FE1 2px -0.2016 0.0580 -0.4060 -0.3100 0.0977 0.0365 0.0443 -0.0259 -0.0292 0.0007 10 FE1 2px 0.9174 -0.7260 1.7207 1.6989 -0.4646 -0.5596 -0.2126 0.2008 0.2447 0.1124 11 FE1 2px 0.4950 -0.1020 0.5280 0.3986 -0.0485 -0.5899 0.1214 0.1871 0.1285 -0.0166 12 FE1 2pz -0.0005 0.0018 -0.0009 0.0011 -0.0049 -0.0009 0.0065 -0.0232 0.0299 -0.0585 13 FE1 2pz 0.0311 -0.0879 0.0453 -0.0720 0.0352 0.0145 -0.0158 0.0922 -0.0894 0.0379 14 FE1 2pz -0.0853 0.2350 -0.1216 0.2013 -0.0754 -0.0483 0.0005 -0.2355 0.2582 -0.1346 15 FE1 2pz 0.5267 -0.8637 0.3558 -0.6128 0.5812 -0.0167 0.0018 1.2148 -3.2083 0.7157 16 FE1 2pz -0.0615 -0.4135 0.1868 -0.4736 0.5352 0.5381 -0.8352 3.8671 -1.4099 -1.3413 17 FE1 3d0 0.0014 0.0043 -0.0021 0.0071 0.0062 -0.0268 -0.0679 0.0006 0.0287 -0.0042 18 FE1 3d0 -0.0094 -0.0441 0.0503 -0.0560 -0.0628 0.1633 0.4123 -0.0262 -0.0935 0.0448 19 FE1 3d0 -0.4616 0.5323 -0.4495 0.1708 0.2548 -0.8877 -3.3971 0.6370 3.2827 -0.6768 20 FE1 3d1+ -0.0267 -0.0047 -0.0101 -0.0084 -0.0343 0.0174 -0.0117 0.0069 -0.0061 -0.0002 21 FE1 3d1+ 0.1518 0.0388 0.0406 0.0034 0.2225 -0.0562 0.0264 -0.0436 0.0314 0.0133 22 FE1 3d1+ -0.4076 0.8006 -1.7031 -1.2507 -1.8706 0.3640 0.1056 0.3834 -0.2839 0.1745 23 FE1 3d2+ 0.0204 0.0037 -0.0301 -0.0034 -0.0672 0.0292 -0.0195 0.0045 -0.0075 0.0022 24 FE1 3d2+ -0.1158 -0.0286 0.1536 0.0297 0.3786 -0.1822 0.1389 -0.0239 0.0431 -0.0277 25 FE1 3d2+ 0.1385 0.0310 0.0740 0.3285 -2.5039 0.9038 -0.9576 0.2816 -0.2181 0.2486 26 FE1 4f0 -0.0091 0.0359 -0.0209 0.0391 0.0022 0.0064 0.0166 0.0085 -0.0228 -0.0149 27 FE1 4f1+ 0.0140 -0.0104 0.0442 0.0325 0.0071 -0.0013 -0.0116 -0.0030 0.0036 0.0054 28 FE1 4f2+ 0.0132 0.0036 -0.0648 -0.0368 0.0023 -0.0006 0.0144 0.0015 -0.0046 0.0003 29 FE1 4f3+ -0.0215 0.0496 -0.0272 0.0439 0.0001 -0.0108 -0.0190 -0.0188 0.0172 -0.0028 30 FE2 1s 0.0109 0.0332 -0.0319 0.0492 -0.0004 -0.0187 -0.0036 -0.0393 -0.0174 -0.0087 31 FE2 1s 0.0693 0.2116 -0.2051 0.3173 -0.0096 -0.1293 -0.0153 -0.3649 -0.1405 0.0633 32 FE2 1s -0.1065 -0.3956 0.3704 -0.5863 -0.0180 0.2261 0.0692 0.5796 0.3048 -0.0895 33 FE2 1s 0.6380 -0.2811 -0.0371 0.2737 -0.3623 0.1567 1.4241 -1.0116 -1.3403 -0.2038 34 FE2 1s -1.3060 -0.0645 0.0487 -0.8477 2.7861 1.3753 -6.5030 15.7574 -1.2717 -1.3294 35 FE2 1s 0.0210 -0.0477 -0.0209 -0.0033 0.1588 0.0939 -0.1376 0.6495 -0.8723 0.3547 36 FE2 2px 0.0068 -0.0066 -0.0016 0.0071 -0.0043 -0.0100 0.0012 0.0033 0.0019 -0.0014 37 FE2 2px -0.0988 0.1554 0.0366 -0.1135 0.0422 0.0626 -0.0048 -0.0084 -0.0050 -0.0006 38 FE2 2px 0.1848 -0.3516 -0.0908 0.2539 -0.0997 -0.1376 0.0111 0.0239 0.0159 0.0016 39 FE2 2px -0.7445 1.6392 -0.1021 -1.4628 0.5973 0.4634 0.1792 -0.1383 -0.1361 -0.0146 40 FE2 2px -0.6481 0.4141 0.0530 -0.4001 0.4891 -0.0919 0.2185 -0.0518 0.0175 -0.0502 41 FE2 2pz -0.0004 0.0000 0.0016 -0.0023 -0.0037 0.0006 0.0078 -0.0268 0.0382 0.0682 42 FE2 2pz -0.0043 0.0625 -0.0542 0.0793 0.0415 -0.0143 -0.0590 0.0730 -0.0928 -0.0378 43 FE2 2pz 0.0088 -0.1789 0.1518 -0.2297 -0.1056 0.0536 0.1651 -0.1724 0.2741 0.1498 44 FE2 2pz 0.3052 0.5864 -0.6192 1.0922 0.6250 -0.1733 -0.2557 1.3135 -3.0957 -0.8996 45 FE2 2pz -0.2056 0.1239 -0.1646 0.1183 0.7910 0.1546 -1.6517 3.3325 -1.6467 1.1085 46 FE2 3d0 -0.0018 0.0061 -0.0061 0.0085 -0.0052 -0.0202 -0.0114 -0.0388 -0.0407 -0.0022 47 FE2 3d0 0.0454 -0.0786 0.0336 -0.0493 0.0498 0.1364 0.0800 0.2656 0.1837 0.0235 48 FE2 3d0 0.0132 0.7837 -0.4076 0.8017 -0.0969 -1.3921 -0.2347 -2.4126 -4.0401 -0.3921 49 FE2 3d1+ -0.0525 0.0304 0.0054 -0.0273 -0.0151 -0.0103 0.0085 0.0113 0.0005 0.0031 50 FE2 3d1+ 0.2820 -0.1079 -0.0522 0.0801 0.1056 0.0594 -0.0254 -0.0517 -0.0007 -0.0189 51 FE2 3d1+ -0.6631 1.8810 0.2244 -1.2414 -0.8925 -0.7417 0.4204 0.5020 0.0098 0.0800 52 FE2 3d2+ -0.0276 -0.0116 -0.0183 -0.0059 0.0183 0.0642 -0.0257 -0.0261 -0.0096 -0.0037 53 FE2 3d2+ 0.1301 0.1009 0.0848 0.0030 -0.1090 -0.3792 0.1572 0.1513 0.0552 0.0179 54 FE2 3d2+ 0.1317 -0.2012 -0.2257 -0.2106 1.2078 2.2955 -0.8953 -0.9156 -0.3137 -0.1476 55 FE2 4f0 0.0039 -0.0381 0.0231 -0.0384 -0.0051 -0.0034 0.0044 -0.0039 -0.0242 0.0131 56 FE2 4f1+ 0.0030 0.0331 0.0101 -0.0198 -0.0025 0.0068 -0.0007 -0.0002 -0.0013 0.0023 57 FE2 4f2+ 0.0201 0.0564 0.0233 -0.0204 0.0134 0.0077 -0.0037 -0.0013 0.0000 -0.0032 58 FE2 4f3+ -0.0017 0.0471 -0.0332 0.0536 0.0156 -0.0147 -0.0288 0.0019 -0.0178 -0.0059 59 H1 1s 0.1338 -0.0639 0.1423 -0.0616 -0.1153 0.4183 0.0411 0.0443 0.0005 0.0191 60 H1 1s -0.3839 0.1782 0.2926 -0.0539 0.2758 -0.1639 0.1747 0.0329 0.0834 0.3650 61 H23 1s -0.0273 -0.2735 0.0637 -0.1929 0.0866 0.0126 0.6244 0.2550 0.1451 -0.0735 62 H23 1s 0.1074 0.0142 -0.3519 -0.0789 -0.0295 0.2576 -0.1454 -0.1076 -0.1098 1.1387 63 O1 1s 0.1091 -0.9220 -0.5243 -0.6807 -0.1507 -0.3894 0.2154 0.0116 -0.0261 -0.1109 64 O1 1s 0.3040 -2.1797 -1.3095 -1.5306 -0.3810 -0.7463 0.6886 0.1290 -0.0420 -0.2311 65 O1 2px -0.0074 -0.0936 0.0940 -0.1213 -0.0282 0.1306 0.0581 0.0243 0.0005 0.0372 66 O1 2px -0.0126 0.6273 -0.3431 0.7233 0.1657 -0.6642 -0.3872 -0.1487 -0.0228 -0.2481 67 O1 2px 0.2887 -0.4115 -0.4496 -0.1444 -0.2600 -0.3054 -0.0498 0.0021 -0.1260 -0.7058 68 O1 2pz -0.2878 -0.1071 0.0926 0.0505 -0.0184 0.0427 -0.0223 0.0383 0.0606 0.0072 69 O1 2pz 0.8758 0.4913 -0.4475 -0.3642 0.1403 -0.1052 0.1039 -0.1868 -0.2875 -0.0348 70 O1 2pz -2.4892 -0.4267 0.0462 -0.9262 2.3329 1.5472 -1.7842 2.6724 2.3232 -0.3094 71 O1 3d0 -0.0340 0.0758 -0.0417 0.0565 0.0449 -0.0547 0.0043 -0.0086 0.0043 0.0019 72 O1 3d1+ 0.0623 -0.0427 0.0576 0.0738 -0.0447 -0.0342 -0.0094 -0.0236 0.0588 0.0016 73 O1 3d2+ -0.0374 0.0223 0.0206 -0.0193 0.0485 -0.0945 0.0123 -0.0070 0.0108 0.0272 74 O23 1s 0.2694 -0.6143 1.5209 -1.0628 -0.1938 0.1724 -0.3683 -0.2069 -0.0947 -0.2630 75 O23 1s 0.5724 -1.3507 3.5911 -2.3961 -0.3746 0.6372 -0.4809 -0.2741 -0.1086 -0.6224 76 O23 2px -0.0161 0.1430 0.0406 0.1301 0.0167 0.0152 -0.1471 -0.0701 -0.0187 -0.0518 77 O23 2px 0.1399 -0.8043 -0.0345 -0.7056 -0.1608 0.2180 0.6593 0.3037 0.0796 0.3199 78 O23 2px 0.2731 -0.6605 -1.4587 0.1022 -1.0870 2.6781 -1.2046 -0.5885 -0.4838 0.8841 79 O23 2py -0.0535 0.1720 -0.1498 0.2002 -0.0017 -0.0641 -0.1641 -0.0460 -0.0258 -0.0300 80 O23 2py 0.2688 -0.9300 1.0166 -1.1466 0.0752 0.2783 1.0226 0.3395 0.1830 0.3055 81 O23 2py -0.2120 0.5312 0.0384 0.1709 0.8676 -1.4156 1.2614 0.4784 0.3829 1.6846 82 O23 2pz 0.1459 0.1043 -0.0154 -0.1716 -0.0277 0.0239 0.0283 0.1177 0.1008 0.0181 83 O23 2pz -0.3287 -0.5321 0.1460 0.7748 0.0731 -0.1488 -0.1340 -0.4771 -0.4598 -0.0720 84 O23 2pz 0.9635 0.0234 0.4503 -0.7818 -1.2327 -0.0483 -3.2846 7.6757 4.9413 0.0551 85 O23 3d2- 0.0267 -0.1032 -0.1736 -0.0135 -0.0764 0.0981 -0.0926 -0.0398 -0.0310 0.0624 86 O23 3d1- 0.1012 -0.1097 0.0557 0.1042 0.0944 0.0234 0.0038 0.0416 -0.0841 -0.0098 87 O23 3d0 -0.0318 0.1353 -0.0901 0.1430 0.0033 0.0312 -0.0537 -0.0255 -0.0117 0.0202 88 O23 3d1+ 0.0238 0.0717 -0.0312 -0.0459 -0.1745 -0.0656 0.0112 0.1038 -0.0554 0.0152 89 O23 3d2+ 0.0032 -0.1542 -0.2672 -0.0196 -0.0632 0.0831 0.0096 -0.0011 -0.0227 -0.0275 90 N12 1s -0.0276 0.0519 -0.0546 -0.0055 -0.0194 -0.0214 0.0715 -0.1988 0.1097 -0.6251 91 N12 2px 0.2215 -0.0010 -0.4544 -0.4125 0.4151 -0.2500 0.0599 -0.0422 0.0384 0.0053 92 N12 2px 0.4283 -0.1065 0.0258 -0.0298 1.1304 -0.5654 -0.2958 0.2231 0.3462 -0.1208 93 N12 2py -0.0523 -0.0724 0.0702 -0.0690 -0.3012 -0.0578 -0.2794 -0.0284 0.0439 -0.1065 94 N12 2py -0.1811 0.0556 0.0013 0.0398 -0.8365 0.1001 -1.2741 0.6950 0.2865 0.1817 95 N12 2pz -0.0875 0.0803 0.1259 0.2726 0.0423 0.1921 0.4892 -0.0993 -0.1910 -0.1585 96 N12 2pz -0.0418 -0.1985 0.5721 0.3275 0.4431 0.4956 0.7151 0.4910 -0.4431 0.6998 97 N3 1s 0.0187 -0.0096 0.0371 0.0489 0.0062 0.0017 0.0025 -0.0894 0.0511 -0.2584 98 N3 2px 0.0906 0.1677 -0.0854 0.1147 -0.2769 0.0331 0.2281 -0.0596 0.0397 -0.1586 99 N3 2px 0.1245 0.0765 0.0639 0.1330 -0.4906 0.1585 0.3930 -0.2192 -0.1893 0.2929 100 N3 2pz 0.0640 0.0416 0.0450 0.0956 -0.1017 0.0473 0.0618 -0.1246 0.0024 -0.1811 101 N3 2pz -0.0228 0.1736 -0.3329 -0.2764 -0.4291 0.1144 0.4949 0.5415 -0.3135 0.5635 102 N45 1s 0.0107 -0.0080 -0.0163 0.0529 0.0361 -0.0390 -0.0577 0.1935 -0.1131 -0.5586 103 N45 2px -0.4649 -0.4496 -0.0311 0.1646 -0.2484 -0.4483 0.1097 0.0826 -0.0453 0.0109 104 N45 2px -0.7228 0.2028 0.0446 -0.0613 -0.5335 -0.9467 0.3609 -0.3135 -0.2677 0.0505 105 N45 2py 0.1618 -0.0900 0.1496 -0.2079 0.1400 0.1345 -0.0810 -0.1771 -0.0506 -0.0664 106 N45 2py 0.3057 -0.0173 -0.0276 0.0107 0.3510 0.4619 -0.2252 -1.2529 -0.7407 0.0961 107 N45 2pz -0.1418 -0.2975 0.1518 -0.1344 -0.0210 -0.0857 -0.0082 -0.3940 -0.2267 0.1729 108 N45 2pz -0.1645 -0.3952 0.0132 0.1435 0.2731 -0.2914 -0.4468 0.0276 -0.7160 -0.6934 109 N6 1s -0.0310 0.0467 -0.0061 -0.0195 0.0146 0.0362 -0.0387 0.0954 -0.0554 -0.2688 110 N6 2px 0.0162 -0.1905 -0.1233 0.2594 0.1255 0.0281 0.0342 0.0159 0.0684 0.0062 111 N6 2px -0.0664 -0.0690 -0.0140 -0.0682 0.3155 0.5172 -0.1545 0.4311 0.2911 -0.0477 112 N6 2pz 0.0397 0.1807 0.1175 -0.2565 -0.1705 -0.1418 0.0168 -0.0999 -0.1324 0.1102 113 N6 2pz -0.1187 0.5563 0.1375 -0.3714 -0.3282 -0.3169 -0.1758 0.1219 -0.3685 -0.3440 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0008 0.0010 0.0073 -0.0031 0.0116 -0.0005 0.0050 0.0010 0.0046 0.0139 2 FE1 1s -0.0433 -0.0217 -0.1382 0.0707 -0.0089 -0.0088 -0.0262 -0.0097 -0.0401 -0.0504 3 FE1 1s 0.0825 0.0396 0.2614 -0.1359 0.0071 0.0109 0.0666 0.0258 0.0916 0.1251 4 FE1 1s -0.2876 -0.0284 -0.5662 0.2918 0.6687 -0.0732 -0.5720 -0.0708 -1.0878 -0.4825 5 FE1 1s 1.2900 0.2754 5.6628 -2.3752 -0.4663 2.5632 -0.7334 -1.3994 4.7454 1.1257 6 FE1 1s 0.0009 -0.1056 0.0621 0.0621 -0.4110 0.2283 -0.0186 -0.1827 0.3489 -0.0993 7 FE1 2px 0.0193 0.0103 0.0026 0.0337 0.0145 0.0442 0.0300 -0.0344 0.0030 0.0925 8 FE1 2px 0.0033 -0.0044 -0.0026 -0.0120 0.0020 0.0031 0.0040 -0.0037 0.0017 0.0216 9 FE1 2px 0.0056 0.0173 0.0114 0.0732 0.0104 0.0444 0.0345 -0.0366 -0.0053 0.0640 10 FE1 2px 0.2879 -0.2313 -0.1371 -0.6383 0.1051 0.1167 -0.0906 0.1951 0.0539 -0.3386 11 FE1 2px -0.5317 0.0706 0.0858 0.1132 -0.1373 -0.2642 -0.1255 0.2405 -0.1125 -0.1022 12 FE1 2pz 0.0035 0.0024 0.0304 -0.0133 0.0656 -0.0011 -0.0019 -0.0093 0.0445 -0.0020 13 FE1 2pz -0.0008 0.0062 0.0047 -0.0024 -0.0002 -0.0093 0.0112 0.0013 0.0103 0.0025 14 FE1 2pz 0.0072 -0.0163 0.0166 -0.0079 0.0782 0.0308 -0.0415 -0.0170 0.0286 -0.0102 15 FE1 2pz -0.1319 0.2604 -0.1645 0.1509 -0.7257 -0.2389 0.4293 0.0381 0.1877 -0.1562 16 FE1 2pz -0.0489 0.2201 -0.6166 0.0611 0.9561 -1.0042 0.6259 0.6731 -0.8520 0.2898 17 FE1 3d0 0.0011 0.0017 0.0085 -0.0070 0.0030 -0.0030 -0.0026 0.0026 -0.0068 0.0018 18 FE1 3d0 0.0003 -0.0054 -0.0352 0.0364 -0.0028 0.0467 -0.0103 -0.0295 0.0643 -0.0274 19 FE1 3d0 -0.2486 -0.3665 -0.4949 -0.0189 -0.2194 -1.3366 0.8013 0.7059 -1.6962 0.6204 20 FE1 3d1+ -0.0229 -0.0004 0.0021 0.0057 -0.0020 -0.0009 0.0030 0.0039 -0.0015 -0.0062 21 FE1 3d1+ 0.1583 -0.0028 -0.0077 -0.0247 0.0227 0.0146 -0.0433 -0.0575 0.0244 0.0736 22 FE1 3d1+ -0.4030 -0.3533 0.1710 0.3968 -0.0399 0.3812 0.0205 0.9492 0.0413 0.4197 23 FE1 3d2+ 0.0171 0.0059 -0.0052 0.0052 0.0011 0.0086 0.0015 -0.0004 0.0015 0.0064 24 FE1 3d2+ -0.1200 -0.0111 0.0254 -0.0194 -0.0113 -0.0575 0.0285 -0.0255 -0.0252 -0.0681 25 FE1 3d2+ 0.4154 -0.2140 -0.1097 -0.2442 -0.1389 0.0354 -0.6498 1.3366 0.2133 0.1506 26 FE1 4f0 0.0013 0.0016 0.0044 -0.0015 0.0109 0.0046 -0.0046 -0.0014 0.0038 0.0011 27 FE1 4f1+ 0.0152 -0.0142 -0.0003 -0.0170 0.0015 0.0018 -0.0055 0.0088 0.0020 0.0079 28 FE1 4f2+ -0.0042 -0.0092 0.0048 0.0055 -0.0005 0.0004 0.0075 0.0050 -0.0028 -0.0035 29 FE1 4f3+ 0.0000 -0.0032 0.0008 -0.0015 -0.0036 -0.0022 0.0032 0.0031 -0.0034 0.0047 30 FE2 1s 0.0011 0.0021 0.0013 -0.0022 0.0213 -0.0083 0.0083 0.0078 -0.0001 0.0030 31 FE2 1s 0.0030 0.0079 0.0796 -0.0329 -0.0481 0.0528 -0.0518 -0.0265 -0.0031 -0.0021 32 FE2 1s -0.0061 -0.0178 -0.1572 0.0651 0.0860 -0.1155 0.1228 0.0601 0.0191 0.0109 33 FE2 1s 0.0946 0.1642 0.6718 -0.2216 0.6181 0.8249 -0.9829 -0.4484 0.4700 -0.2673 34 FE2 1s -1.0291 -0.0768 -4.8556 1.7848 2.2887 -3.1081 1.0219 1.7717 -4.3670 -0.3939 35 FE2 1s -0.0759 0.0631 -0.3234 0.1125 -0.2267 -0.1091 -0.0015 0.0985 -0.4339 -0.0825 36 FE2 2px 0.0241 0.0204 -0.0081 0.0140 0.0074 0.0284 0.0300 0.0165 0.0068 -0.0340 37 FE2 2px -0.0025 -0.0093 0.0072 0.0096 0.0024 0.0008 0.0067 0.0030 0.0025 -0.0120 38 FE2 2px 0.0340 0.0396 -0.0285 -0.0148 0.0037 0.0357 0.0229 0.0145 0.0006 -0.0139 39 FE2 2px -0.1727 -0.3134 0.2613 0.2646 0.0334 -0.0558 0.1777 -0.1274 -0.0886 0.0025 40 FE2 2px -0.1086 0.2153 -0.1686 -0.2089 0.0095 0.0721 -0.0056 -0.2643 0.1516 0.1055 41 FE2 2pz -0.0023 -0.0070 -0.0175 0.0162 -0.0809 0.0208 0.0037 -0.0243 0.0596 -0.0256 42 FE2 2pz -0.0008 0.0040 0.0048 -0.0019 -0.0124 0.0118 -0.0089 -0.0069 0.0091 -0.0108 43 FE2 2pz 0.0001 -0.0180 -0.0328 0.0239 -0.0644 -0.0094 0.0353 -0.0105 0.0619 -0.0022 44 FE2 2pz 0.0256 0.2646 0.2758 -0.1409 0.7570 0.2356 -0.4028 -0.0160 -0.0296 -0.0936 45 FE2 2pz -0.3634 0.0378 -1.3622 0.6025 -0.3203 -0.2242 -0.3492 0.1556 -1.4793 -0.5052 46 FE2 3d0 -0.0016 0.0005 -0.0051 0.0015 0.0081 -0.0008 0.0001 -0.0008 0.0062 -0.0012 47 FE2 3d0 0.0052 0.0007 0.0141 -0.0036 -0.0361 0.0017 -0.0035 0.0065 -0.0806 -0.0012 48 FE2 3d0 0.1603 0.2675 0.6961 -0.2688 0.0090 0.2590 0.1744 -0.2462 2.4938 0.1328 49 FE2 3d1+ 0.0126 -0.0050 0.0078 0.0190 -0.0017 -0.0043 -0.0055 0.0076 0.0037 0.0008 50 FE2 3d1+ -0.0933 0.0168 -0.0381 -0.1057 0.0074 0.0049 0.0302 -0.0734 -0.0237 -0.0125 51 FE2 3d1+ -0.0544 0.2213 0.0965 0.7597 -0.0582 0.4039 0.0117 0.9339 0.0108 0.4304 52 FE2 3d2+ 0.0112 0.0036 0.0068 0.0125 0.0010 -0.0049 -0.0013 0.0008 0.0027 -0.0049 53 FE2 3d2+ -0.0783 -0.0081 -0.0421 -0.0644 -0.0043 0.0436 0.0192 0.0140 -0.0176 0.0354 54 FE2 3d2+ 0.2147 -0.3279 0.3418 0.0078 -0.0077 -0.9195 -0.4539 -1.0738 0.1065 -0.2922 55 FE2 4f0 0.0005 0.0004 -0.0003 -0.0007 -0.0055 0.0012 0.0008 -0.0014 0.0028 -0.0006 56 FE2 4f1+ 0.0023 -0.0160 0.0078 0.0018 -0.0010 -0.0088 -0.0003 -0.0076 -0.0001 -0.0038 57 FE2 4f2+ -0.0069 0.0097 0.0011 0.0092 -0.0022 -0.0011 -0.0047 0.0071 0.0010 0.0012 58 FE2 4f3+ -0.0006 0.0009 -0.0013 0.0001 -0.0020 -0.0025 0.0038 0.0009 0.0067 0.0008 59 H1 1s 0.3785 -0.1307 0.0902 0.0322 0.2466 0.2079 0.1624 -0.0522 -0.0839 -0.1203 60 H1 1s -1.5039 0.5905 -0.4259 -0.0592 -1.2876 -1.0838 -0.9982 0.2567 0.4963 0.7093 61 H23 1s -0.3518 0.1710 0.0389 -0.0965 0.2445 -0.0653 -0.4887 -0.0078 0.0410 0.1070 62 H23 1s 1.4579 -0.7112 -0.3005 0.4977 -1.2824 0.5491 2.6485 -0.0294 -0.3450 -0.7147 63 O1 1s -0.0214 -0.0065 0.0132 0.0085 0.0226 0.0575 0.3028 0.0032 0.0441 0.0957 64 O1 1s 0.1295 -0.1148 0.0779 0.0413 0.2433 0.3695 0.9712 -0.0634 0.0095 0.1578 65 O1 2px 0.0406 -0.0151 0.0052 0.0115 -0.0101 -0.0125 0.0065 0.0038 0.0120 0.0133 66 O1 2px -0.0949 0.0081 0.0171 -0.0695 0.1734 0.1305 0.0274 -0.0373 -0.1095 -0.1412 67 O1 2px 1.6389 -0.7127 0.4973 0.0556 1.4217 1.1628 1.4837 -0.2214 -0.4641 -0.5928 68 O1 2pz 0.0161 -0.0018 -0.0233 -0.0076 0.0059 0.0058 -0.0016 0.0279 0.0129 -0.0303 69 O1 2pz -0.0815 0.0055 0.1655 0.0539 -0.0455 -0.0339 0.0215 -0.1669 -0.1454 0.2364 70 O1 2pz -0.1864 -0.2751 -1.1271 0.4796 0.2936 -1.1060 0.4393 -0.1690 -1.3394 -0.8353 71 O1 3d0 0.0181 0.0309 -0.0076 0.0282 0.0024 0.0283 0.0245 -0.0063 -0.0060 0.0031 72 O1 3d1+ -0.0074 -0.0018 -0.0001 0.0030 -0.0058 -0.0091 -0.0058 -0.0040 0.0059 -0.0053 73 O1 3d2+ 0.0073 0.0181 -0.0098 0.0165 -0.0240 0.0030 0.0055 0.0011 0.0037 0.0024 74 O23 1s 0.0265 0.0192 0.0765 -0.0940 -0.0601 -0.3729 0.0247 0.1276 0.2228 0.0871 75 O23 1s -0.0982 0.1631 0.2185 -0.2806 0.0167 -1.0174 -0.4235 0.3325 0.6075 0.2913 76 O23 2px -0.0178 0.0373 -0.0004 0.0075 0.0071 -0.0090 -0.0278 0.0004 -0.0020 -0.0085 77 O23 2px 0.1081 -0.2401 0.0006 -0.0523 -0.1210 0.0121 0.2312 0.0036 0.0064 0.0043 78 O23 2px 1.3256 -0.4988 -0.0964 0.3952 -0.6221 0.2853 0.9541 0.0225 -0.2211 -0.7547 79 O23 2py 0.0494 -0.0499 0.0134 0.0002 0.0191 0.0169 -0.0318 -0.0060 -0.0106 0.0064 80 O23 2py -0.1259 0.1918 -0.0984 0.0487 -0.2246 -0.0355 0.3734 0.0252 0.0243 -0.1031 81 O23 2py 1.0425 -0.6599 -0.4168 0.5299 -1.1399 1.1391 2.4396 -0.2921 -0.6863 -0.6911 82 O23 2pz -0.0220 -0.0107 -0.0348 0.0391 0.0105 0.0042 -0.0049 -0.0300 0.0133 0.0142 83 O23 2pz 0.1213 0.0617 0.2208 -0.2692 -0.0863 -0.0195 0.0102 0.2192 -0.1771 -0.0819 84 O23 2pz -0.7196 -0.5080 -2.8055 1.0748 0.3412 -1.2144 0.3917 1.4006 -2.9917 0.5285 85 O23 3d2- 0.0041 -0.0440 -0.0077 -0.0051 -0.0421 -0.0006 0.0231 -0.0023 -0.0007 -0.0055 86 O23 3d1- -0.0098 0.0095 0.0079 -0.0008 -0.0003 -0.0331 -0.0024 -0.0307 -0.0214 -0.0138 87 O23 3d0 -0.0216 -0.0358 0.0026 -0.0247 -0.0129 -0.0220 -0.0329 0.0041 0.0011 -0.0023 88 O23 3d1+ -0.0010 0.0009 -0.0124 0.0046 -0.0016 0.0283 -0.0078 0.0634 -0.0013 0.0212 89 O23 3d2+ 0.0251 -0.0281 0.0158 -0.0042 0.0308 0.0059 0.0019 -0.0006 0.0003 0.0051 90 N12 1s 0.6038 -0.1226 -1.0133 0.1029 -0.1465 -0.0415 -0.4080 -0.0921 -0.0238 -0.0789 91 N12 2px 0.0717 -0.2524 0.0274 -0.1713 0.0238 -0.0473 -0.2007 0.4485 0.1133 -0.5389 92 N12 2px -0.1311 0.4960 -0.2759 0.2847 -0.0867 -0.1631 0.5225 -1.3154 -0.4972 1.1954 93 N12 2py -0.0228 0.2828 -0.1805 0.2078 0.0699 0.1307 -0.0808 -0.4316 0.0710 -0.1010 94 N12 2py 0.1487 -0.6231 -0.0577 -0.3183 -0.2964 -0.4508 0.1959 1.3903 -0.4884 0.2787 95 N12 2pz 0.1104 -0.2294 -0.0963 -0.1050 -0.2336 -0.2082 0.1967 0.2493 -0.1792 0.4747 96 N12 2pz -0.0304 0.4219 -0.2402 0.3528 0.4231 0.7909 -0.7665 -0.9458 0.6613 -1.4752 97 N3 1s -0.6141 -0.5756 -0.1041 0.3730 0.1169 0.2994 0.0871 0.0518 0.0035 -0.0323 98 N3 2px -0.1309 0.2107 0.0321 0.0300 -0.1059 -0.2851 0.1823 -0.0047 -0.1419 -0.2972 99 N3 2px 0.4202 -0.3338 0.0713 -0.1893 0.3063 0.7868 -0.5452 0.0684 0.5643 0.6304 100 N3 2pz -0.1456 -0.0070 0.0120 0.0730 -0.0319 -0.1041 0.1432 -0.0032 -0.0605 -0.1281 101 N3 2pz -0.0265 -0.1057 -0.1692 0.1531 0.0282 0.5059 -0.4669 0.0795 0.2383 0.1370 102 N45 1s 0.3402 0.0089 0.7888 0.4908 -0.6603 0.2874 -0.4357 0.0052 -0.0966 -0.0076 103 N45 2px 0.0335 -0.2811 0.1082 -0.1481 -0.0220 -0.1721 -0.1650 -0.3889 -0.2291 0.0383 104 N45 2px -0.0707 0.5657 -0.0555 0.4204 -0.0874 0.6169 0.3534 1.1809 0.7668 0.0087 105 N45 2py -0.0261 0.3291 0.0116 0.1666 -0.0522 0.2985 -0.0980 0.3094 -0.2785 0.0124 106 N45 2py 0.1912 -0.6119 0.3446 -0.3275 -0.0763 -0.6630 0.0838 -1.0543 1.0904 -0.1053 107 N45 2pz -0.0992 0.2248 -0.1275 -0.0411 0.2083 0.1852 -0.1729 0.1245 -0.5357 0.0255 108 N45 2pz 0.1439 -0.3036 0.1127 -0.1314 -0.0647 -0.6076 0.6165 -0.3616 1.8580 -0.0124 109 N6 1s -0.2454 0.0114 -0.0465 -0.7559 -0.2834 0.4412 0.0856 -0.1832 -0.0670 -0.0778 110 N6 2px 0.0010 0.1367 -0.0524 0.1212 0.0213 -0.0156 0.0471 0.0885 0.1370 0.0859 111 N6 2px 0.0403 -0.2936 0.0662 -0.0155 0.0625 -0.1781 -0.1427 -0.1672 -0.5738 -0.2216 112 N6 2pz 0.0605 -0.2017 0.0919 0.0290 0.1041 -0.1127 -0.1295 -0.1132 -0.2248 -0.0921 113 N6 2pz -0.0585 0.3335 -0.1194 0.1543 -0.0494 0.1367 0.3835 0.4471 0.8244 0.3194 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0078 -0.0508 0.0029 -0.0068 -0.0003 -0.0088 -0.0204 0.0243 0.5347 -1.6276 2 FE1 1s 0.0086 0.0447 0.0027 -0.0286 -0.0281 -0.0162 -0.0188 0.0212 0.5382 -1.6953 3 FE1 1s -0.0276 -0.1556 -0.0031 0.0549 0.0517 0.0175 0.0093 -0.0092 -0.3230 1.0983 4 FE1 1s 0.3819 1.3955 0.0063 -0.1932 -0.1449 0.0065 -0.0055 -0.1360 0.2372 -1.0558 5 FE1 1s -0.0195 -0.1388 0.2715 -1.5738 -0.0996 -0.3153 0.3369 1.4279 0.2733 0.0267 6 FE1 1s -0.0221 -0.0348 0.0456 -0.1508 0.0775 0.0346 0.0791 0.1300 0.0137 -0.3272 7 FE1 2px -0.0190 -0.0061 0.3904 0.0692 -0.5809 1.0049 0.1833 0.0839 0.0012 -0.0025 8 FE1 2px -0.0115 -0.0033 0.2637 0.0471 -0.4000 0.6935 0.1311 0.0675 0.0009 -0.0021 9 FE1 2px 0.0092 0.0031 -0.1481 -0.0270 0.2396 -0.4184 -0.0831 -0.0618 -0.0003 0.0018 10 FE1 2px -0.0225 -0.1270 -0.1514 -0.0102 -0.1711 0.3224 0.7381 0.2827 -0.0057 0.0010 11 FE1 2px 0.0743 0.2976 0.5311 0.1475 0.0459 -0.0054 -1.5348 3.1518 -0.0404 0.0634 12 FE1 2pz -0.0014 0.0272 -0.0054 0.7522 0.8772 0.4558 0.0187 -0.0419 -0.0067 0.0094 13 FE1 2pz -0.0017 0.0080 -0.0034 0.5192 0.6103 0.3178 0.0133 -0.0328 -0.0099 0.0192 14 FE1 2pz 0.0034 0.0162 0.0025 -0.3208 -0.3757 -0.1968 -0.0085 0.0276 0.0161 -0.0492 15 FE1 2pz -0.1249 -0.2780 -0.0599 0.6853 0.3440 0.1834 0.0430 -0.0602 0.0691 0.4959 16 FE1 2pz -0.1708 -0.8522 -0.1180 0.4416 -0.2002 -0.0890 -0.2206 -0.4997 -0.1564 0.4660 17 FE1 3d0 0.0019 0.0026 -0.0006 0.0041 0.0018 0.0012 0.0011 -0.0010 0.0036 0.0092 18 FE1 3d0 -0.0202 -0.0492 0.0090 -0.0480 0.0097 0.0037 -0.0074 0.0110 -0.0365 -0.0478 19 FE1 3d0 0.3876 1.0698 -0.0169 -0.0901 -0.1950 -0.0481 0.0265 -0.2400 -0.0279 -0.3555 20 FE1 3d1+ -0.0015 0.0028 -0.0021 -0.0001 -0.0001 0.0010 -0.0047 0.0029 0.0001 -0.0002 21 FE1 3d1+ 0.0181 -0.0322 0.0225 0.0011 -0.0012 -0.0043 0.0137 -0.0209 -0.0008 0.0020 22 FE1 3d1+ -0.4078 0.1062 -0.0042 -0.0022 0.0727 -0.1440 0.1259 -0.6046 0.0070 -0.0120 23 FE1 3d2+ -0.0041 -0.0007 -0.0002 0.0000 -0.0001 0.0005 -0.0007 -0.0036 0.0000 -0.0002 24 FE1 3d2+ 0.0369 0.0126 -0.0088 -0.0017 0.0009 -0.0029 0.0099 0.0134 0.0006 0.0004 25 FE1 3d2+ -0.5180 0.0975 0.1947 0.0631 -0.0323 0.1062 -0.4426 0.7124 -0.0126 0.0038 26 FE1 4f0 -0.0002 0.0003 -0.0009 0.0065 -0.0002 -0.0009 -0.0005 0.0006 0.0053 0.0008 27 FE1 4f1+ 0.0001 -0.0016 -0.0035 -0.0005 -0.0001 0.0000 0.0033 -0.0006 -0.0001 0.0002 28 FE1 4f2+ 0.0004 0.0034 0.0020 0.0005 0.0010 -0.0020 -0.0022 0.0045 0.0000 0.0000 29 FE1 4f3+ -0.0001 -0.0022 0.0002 -0.0020 -0.0023 -0.0014 -0.0009 0.0001 0.0017 -0.0035 30 FE2 1s -0.0103 -0.0515 -0.0034 0.0171 -0.0038 -0.0031 -0.0059 0.0201 1.6339 0.5442 31 FE2 1s 0.0159 0.0224 -0.0094 0.0440 -0.0240 -0.0140 -0.0034 0.0186 1.6918 0.5816 32 FE2 1s -0.0460 -0.1061 0.0147 -0.0719 0.0381 0.0213 -0.0008 -0.0092 -1.0793 -0.3966 33 FE2 1s 0.2606 1.1617 -0.0352 0.2162 -0.0444 -0.0318 0.0597 0.0727 1.0169 0.4168 34 FE2 1s 0.1037 0.4262 -0.3301 1.6661 -0.2909 0.0551 -0.3941 -1.3402 -0.7507 0.2067 35 FE2 1s -0.0288 -0.1386 -0.0357 0.1104 0.0433 0.0397 0.0074 -0.2168 0.0767 0.2868 36 FE2 2px 0.1162 -0.0219 1.1427 0.1388 0.0904 -0.4083 0.1195 -0.1657 0.0023 0.0004 37 FE2 2px 0.0391 -0.0077 0.7846 0.0942 0.0646 -0.2856 0.0844 -0.1297 0.0019 0.0002 38 FE2 2px 0.0619 -0.0110 -0.4656 -0.0540 -0.0435 0.1803 -0.0494 0.1079 -0.0016 -0.0001 39 FE2 2px -0.5270 0.1140 0.2081 0.0058 0.1407 -0.3605 0.6565 -0.4473 0.0095 -0.0051 40 FE2 2px -0.1343 0.0246 0.1280 -0.0740 -0.2057 0.3761 -2.2411 -2.7443 0.0287 -0.0395 41 FE2 2pz -0.0163 -0.0069 -0.1952 0.9756 -0.6487 -0.3604 -0.0245 -0.0156 0.0021 0.0001 42 FE2 2pz -0.0059 0.0017 -0.1366 0.6785 -0.4555 -0.2526 -0.0179 -0.0120 0.0142 0.0034 43 FE2 2pz -0.0076 -0.0151 0.0861 -0.4248 0.2863 0.1579 0.0122 0.0109 -0.0437 -0.0163 44 FE2 2pz 0.0423 0.2259 -0.1330 0.7879 -0.2050 -0.1229 0.0128 -0.0207 0.3397 0.3553 45 FE2 2pz 0.2013 0.7305 -0.0885 0.3666 0.0872 0.1333 -0.1014 -0.6145 0.0226 0.3793 46 FE2 3d0 0.0000 0.0030 0.0006 -0.0042 0.0013 0.0005 0.0000 0.0009 -0.0054 -0.0084 47 FE2 3d0 -0.0009 -0.0456 -0.0026 0.0422 0.0164 0.0114 -0.0054 -0.0070 0.0171 0.0572 48 FE2 3d0 -0.0781 0.7115 -0.0517 0.1076 -0.0956 -0.1364 0.1631 0.1282 0.2739 0.2466 49 FE2 3d1+ 0.0059 -0.0011 0.0013 0.0002 -0.0013 0.0026 0.0021 -0.0011 0.0000 -0.0001 50 FE2 3d1+ -0.0407 0.0063 -0.0172 -0.0033 0.0096 -0.0177 -0.0074 -0.0101 0.0001 0.0001 51 FE2 3d1+ -0.4734 0.1948 0.1215 0.0084 0.0421 -0.0823 -0.3827 -0.5628 0.0050 -0.0108 52 FE2 3d2+ 0.0038 -0.0007 0.0006 0.0000 0.0000 -0.0006 0.0011 0.0018 0.0000 0.0001 53 FE2 3d2+ -0.0233 0.0087 -0.0106 -0.0007 0.0027 -0.0006 -0.0048 -0.0091 -0.0002 -0.0004 54 FE2 3d2+ -0.2545 -0.0910 0.1679 -0.0196 -0.0508 0.0407 -0.5193 -0.6731 0.0097 -0.0050 55 FE2 4f0 -0.0013 -0.0010 0.0008 0.0055 0.0019 0.0003 0.0009 -0.0004 -0.0026 0.0047 56 FE2 4f1+ 0.0024 -0.0004 -0.0028 0.0013 0.0000 -0.0024 0.0024 0.0001 0.0001 0.0001 57 FE2 4f2+ -0.0032 0.0002 0.0006 -0.0011 0.0019 -0.0018 0.0016 0.0032 0.0002 0.0000 58 FE2 4f3+ -0.0010 -0.0024 0.0002 0.0019 -0.0015 -0.0010 -0.0003 0.0003 0.0040 0.0005 59 H1 1s -0.0458 0.2667 0.0067 0.0021 -0.0230 -0.0135 0.0583 0.0046 0.0032 -0.0023 60 H1 1s 0.2276 -1.6650 0.2849 0.0239 0.0796 0.2298 -1.0336 0.0586 -0.1407 0.0769 61 H23 1s 0.2020 0.3666 -0.0189 0.0013 -0.0404 -0.0173 -0.0320 -0.0270 0.0054 -0.0019 62 H23 1s -1.2124 -2.4666 -0.1920 -0.0658 0.3813 -0.0065 0.8332 0.0845 -0.2682 0.1249 63 O1 1s 0.1616 0.0872 -0.0715 -0.0109 0.0196 -0.0282 0.1710 -0.0178 -0.0436 0.0237 64 O1 1s 0.4537 0.4307 -0.2859 -0.0462 0.1083 -0.1065 0.6218 -0.0488 -0.1205 0.0652 65 O1 2px 0.0063 -0.0204 0.0272 0.0046 -0.0113 0.0079 -0.0016 0.0021 -0.0136 0.0069 66 O1 2px -0.0580 0.2975 -0.1083 -0.0065 -0.0311 -0.0705 0.1067 -0.0117 0.1378 -0.0712 67 O1 2px -0.0479 1.6328 -0.6538 -0.0538 -0.0468 -0.4624 2.9660 -0.2414 0.1885 -0.1070 68 O1 2pz 0.0196 -0.0022 -0.0024 0.0049 0.0003 0.0027 0.0041 0.0021 -0.0043 -0.0088 69 O1 2pz -0.1415 0.0243 0.0397 0.0301 0.0337 -0.0767 -0.0167 -0.0274 0.0474 0.0992 70 O1 2pz 0.5982 0.0081 -0.0938 0.0904 -0.0628 0.0783 -0.1873 -1.7795 -0.1324 -0.2871 71 O1 3d0 0.0117 0.0083 -0.0012 0.0012 -0.0090 -0.0048 -0.0033 0.0013 0.0019 -0.0013 72 O1 3d1+ 0.0034 0.0014 0.0030 -0.0051 0.0009 -0.0012 0.0010 0.0265 -0.0103 -0.0196 73 O1 3d2+ -0.0043 -0.0229 0.0042 -0.0004 0.0011 0.0026 0.0060 -0.0016 -0.0087 0.0044 74 O23 1s -0.1252 0.2146 0.0663 0.0000 -0.0116 0.0250 -0.1232 -0.0142 -0.0889 0.0462 75 O23 1s -0.2337 0.8532 0.2803 0.0010 -0.0075 0.1447 -0.4811 -0.0547 -0.2478 0.1317 76 O23 2px -0.0048 0.0149 0.0101 0.0009 -0.0010 0.0050 0.0319 -0.0059 0.0137 -0.0075 77 O23 2px -0.0368 -0.2192 -0.0167 -0.0129 0.0725 0.0244 -0.2064 0.0406 -0.1372 0.0730 78 O23 2px -1.1808 -1.5146 -0.5008 -0.0907 0.3517 -0.2261 2.8806 -0.2452 -0.1688 0.0562 79 O23 2py 0.0285 0.0249 0.0264 0.0033 -0.0006 0.0145 -0.0180 0.0050 0.0236 -0.0115 80 O23 2py -0.2704 -0.3866 -0.0810 -0.0319 0.1254 0.0022 0.2058 -0.0200 -0.2371 0.1173 81 O23 2py -0.5329 -2.3672 -0.3306 -0.0939 0.4645 -0.0208 1.5259 0.0161 -0.3007 0.1440 82 O23 2pz -0.0301 0.0081 0.0015 0.0102 0.0039 -0.0011 -0.0031 0.0011 -0.0083 -0.0169 83 O23 2pz 0.2195 -0.0669 -0.0534 0.0486 -0.0406 0.0740 0.0046 -0.0113 0.0931 0.1919 84 O23 2pz -0.3781 0.6100 0.0347 0.4001 0.0107 0.1001 0.0461 1.2250 -0.3291 -0.4965 85 O23 3d2- -0.0043 -0.0395 -0.0125 -0.0020 0.0088 -0.0031 0.0088 0.0021 -0.0149 0.0074 86 O23 3d1- 0.0102 0.0012 -0.0044 0.0104 -0.0032 0.0064 0.0045 0.0141 0.0176 0.0346 87 O23 3d0 -0.0074 0.0111 -0.0025 0.0025 -0.0176 -0.0098 0.0058 -0.0024 0.0042 -0.0026 88 O23 3d1+ -0.0106 0.0045 0.0081 0.0090 0.0077 -0.0129 -0.0030 0.0197 0.0097 0.0197 89 O23 3d2+ 0.0151 0.0158 -0.0159 -0.0007 0.0018 -0.0083 0.0313 -0.0022 0.0086 -0.0047 90 N12 1s 0.0339 0.0354 0.0117 -0.0212 -0.0228 -0.0162 -0.0595 0.1387 -0.0042 -0.0018 91 N12 2px -0.1697 -0.0015 0.0508 0.0056 -0.0188 0.0466 -0.0932 0.0921 -0.0001 -0.0010 92 N12 2px 0.5589 0.0464 -0.2421 0.0128 0.0752 -0.1358 0.5826 -0.5374 0.0185 -0.0685 93 N12 2py 0.0322 -0.0871 -0.0110 -0.0037 0.0136 0.0009 0.0151 0.0281 0.0026 0.0004 94 N12 2py -0.1329 0.4274 0.0270 0.1079 -0.0314 0.0832 0.0051 -0.1944 0.0183 -0.1266 95 N12 2pz 0.0844 0.1038 0.0060 0.0250 0.0049 -0.0113 -0.0287 0.0078 0.0041 0.0108 96 N12 2pz -0.1963 -0.3990 -0.0588 -0.0355 0.0545 0.1288 0.2596 -0.1432 0.0047 -0.1238 97 N3 1s -0.0369 -0.0124 -0.0117 -0.0235 -0.0250 -0.0073 0.0445 -0.1527 -0.0016 0.0009 98 N3 2px -0.0014 0.1190 0.0138 -0.0031 -0.0287 0.0267 -0.0159 0.0284 -0.0002 -0.0036 99 N3 2px -0.0915 -0.4225 -0.0687 -0.0670 0.0233 -0.0527 0.2404 -0.2453 -0.0150 0.0797 100 N3 2pz -0.0180 0.0197 -0.0107 -0.0034 -0.0117 0.0042 0.0298 -0.0667 0.0012 0.0040 101 N3 2pz -0.0621 -0.0203 0.0884 0.0386 0.0990 -0.0217 -0.2428 0.3903 -0.0006 -0.0519 102 N45 1s -0.0420 0.0667 -0.0099 0.0262 -0.0157 0.0022 -0.0797 -0.1189 0.0186 -0.0022 103 N45 2px -0.5413 0.0561 0.0689 0.0015 0.0010 -0.0025 -0.0937 -0.0871 0.0034 -0.0019 104 N45 2px 1.2381 -0.0306 -0.2443 -0.0621 0.0459 -0.0467 0.6242 0.4407 0.0523 0.0384 105 N45 2py 0.0403 -0.0463 -0.0110 0.0045 0.0125 0.0012 0.0100 -0.0078 0.0029 -0.0045 106 N45 2py -0.1457 0.2224 0.0948 -0.1137 0.0028 -0.0445 0.0952 0.1095 0.1026 0.0722 107 N45 2pz -0.2659 -0.0226 0.0059 0.0343 0.0036 -0.0180 0.0288 0.0153 -0.0040 0.0089 108 N45 2pz 0.5675 0.1368 -0.0598 -0.0288 -0.1037 0.0525 -0.2135 -0.1366 -0.0380 -0.0787 109 N6 1s 0.0673 0.0358 0.0049 0.0188 -0.0019 -0.0131 0.0953 0.1326 0.0078 0.0017 110 N6 2px -0.2605 0.0889 0.0220 -0.0001 -0.0007 -0.0141 -0.0313 -0.0409 -0.0019 0.0008 111 N6 2px 0.5556 -0.2941 -0.0530 0.0650 0.0120 -0.0219 0.3248 0.2374 -0.0591 -0.0322 112 N6 2pz 0.3264 -0.1216 -0.0108 0.0148 -0.0158 0.0247 -0.0584 -0.0433 -0.0014 0.0048 113 N6 2pz -0.8071 0.3506 0.0405 0.0078 0.0406 -0.1586 0.3750 0.2921 -0.0232 -0.0382 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.1711 0.0380 0.0690 2 FE1 1s 0.1817 0.0470 0.0898 3 FE1 1s -0.1138 -0.0445 -0.0838 4 FE1 1s 0.5021 0.1556 0.4115 5 FE1 1s -9.0692 1.5777 -6.7381 6 FE1 1s -1.0150 -0.2075 -5.0355 7 FE1 2px 0.0170 0.0018 0.0018 8 FE1 2px 0.0143 0.0013 0.0015 9 FE1 2px -0.0130 -0.0005 -0.0012 10 FE1 2px 0.0714 0.0204 0.0193 11 FE1 2px 0.3030 -0.1915 -0.0084 12 FE1 2pz 0.0576 -0.0144 0.0019 13 FE1 2pz 0.0452 -0.0123 0.0019 14 FE1 2pz -0.0379 0.0127 -0.0036 15 FE1 2pz 0.0794 0.0015 0.1179 16 FE1 2pz 4.2422 -0.4228 3.7700 17 FE1 3d0 -0.0021 0.0002 -0.0008 18 FE1 3d0 0.0100 -0.0096 0.0021 19 FE1 3d0 0.1665 0.1616 0.2206 20 FE1 3d1+ 0.0002 -0.0003 0.0000 21 FE1 3d1+ -0.0026 0.0009 0.0011 22 FE1 3d1+ -0.0771 0.0440 -0.0093 23 FE1 3d2+ -0.0012 0.0001 -0.0006 24 FE1 3d2+ 0.0085 -0.0003 0.0031 25 FE1 3d2+ -0.0061 -0.0283 -0.0315 26 FE1 4f0 0.0013 -0.0010 -0.0002 27 FE1 4f1+ -0.0005 0.0003 0.0002 28 FE1 4f2+ 0.0004 -0.0002 -0.0001 29 FE1 4f3+ 0.0029 -0.0010 0.0007 30 FE2 1s -0.0608 0.0409 -0.0275 31 FE2 1s -0.0702 0.0530 -0.0404 32 FE2 1s 0.0493 -0.0532 0.0434 33 FE2 1s -0.4847 0.1948 -0.3430 34 FE2 1s 8.8849 0.3695 7.0566 35 FE2 1s 1.1736 -1.7186 4.7108 36 FE2 2px -0.0029 0.0054 0.0033 37 FE2 2px -0.0027 0.0048 0.0026 38 FE2 2px 0.0034 -0.0050 -0.0015 39 FE2 2px -0.0030 0.0567 0.0068 40 FE2 2px -0.3445 -0.0095 -0.0124 41 FE2 2pz 0.0326 0.0102 0.0062 42 FE2 2pz 0.0267 0.0077 0.0058 43 FE2 2pz -0.0264 -0.0053 -0.0090 44 FE2 2pz 0.0945 -0.0784 0.1178 45 FE2 2pz 4.2889 -0.2678 3.8173 46 FE2 3d0 0.0015 0.0000 0.0019 47 FE2 3d0 -0.0102 -0.0098 -0.0112 48 FE2 3d0 -0.0990 0.2160 -0.1121 49 FE2 3d1+ -0.0003 0.0007 -0.0004 50 FE2 3d1+ 0.0015 -0.0034 0.0024 51 FE2 3d1+ -0.0734 0.0237 -0.0090 52 FE2 3d2+ -0.0006 -0.0001 -0.0004 53 FE2 3d2+ 0.0036 0.0006 0.0022 54 FE2 3d2+ -0.0907 -0.0166 -0.0094 55 FE2 4f0 0.0011 0.0008 0.0001 56 FE2 4f1+ 0.0002 0.0003 0.0000 57 FE2 4f2+ 0.0006 0.0001 0.0001 58 FE2 4f3+ -0.0021 -0.0013 -0.0005 59 H1 1s 0.0033 0.0074 0.0005 60 H1 1s -0.0547 -0.1647 -0.0408 61 H23 1s 0.0039 0.0140 -0.0011 62 H23 1s 0.0112 -0.2152 -0.0334 63 O1 1s 0.0120 -0.0253 -0.0006 64 O1 1s 0.0402 -0.0411 0.0030 65 O1 2px -0.0026 0.0031 -0.0008 66 O1 2px 0.0225 0.0026 0.0106 67 O1 2px 0.0892 0.4887 0.1025 68 O1 2pz -0.0029 -0.0008 0.0031 69 O1 2pz 0.0285 0.0050 -0.0182 70 O1 2pz 0.3093 -0.0484 0.5800 71 O1 3d0 0.0001 -0.0014 -0.0004 72 O1 3d1+ 0.0041 0.0009 -0.0023 73 O1 3d2+ -0.0006 -0.0014 -0.0008 74 O23 1s -0.0031 -0.0689 -0.0147 75 O23 1s -0.0040 -0.1488 -0.0363 76 O23 2px -0.0012 -0.0019 -0.0008 77 O23 2px 0.0012 -0.0082 -0.0002 78 O23 2px -0.0267 -0.2066 -0.0800 79 O23 2py 0.0011 -0.0061 0.0003 80 O23 2py -0.0050 0.0117 -0.0073 81 O23 2py 0.0922 -0.5273 -0.0721 82 O23 2pz -0.0044 -0.0016 0.0064 83 O23 2pz 0.0504 0.0084 -0.0388 84 O23 2pz 1.0831 -0.2080 1.1526 85 O23 3d2- -0.0030 -0.0035 -0.0016 86 O23 3d1- 0.0008 -0.0037 0.0046 87 O23 3d0 0.0006 -0.0017 -0.0001 88 O23 3d1+ -0.0014 -0.0011 0.0013 89 O23 3d2+ -0.0029 0.0030 -0.0005 90 N12 1s 0.1747 -0.0740 -0.0080 91 N12 2px 0.0217 -0.0228 -0.0177 92 N12 2px -0.0729 0.1491 0.1193 93 N12 2py 0.0298 -0.0329 -0.0271 94 N12 2py -0.1222 0.2134 0.1687 95 N12 2pz 0.0963 -0.0231 0.0075 96 N12 2pz -0.5688 0.0933 -0.1415 97 N3 1s 0.0960 -0.0303 0.0054 98 N3 2px -0.0028 0.0148 0.0104 99 N3 2px 0.0139 -0.0867 -0.0883 100 N3 2pz 0.0595 -0.0125 0.0054 101 N3 2pz -0.2903 0.0351 -0.0836 102 N45 1s -0.1506 -0.0854 -0.0154 103 N45 2px -0.0165 -0.0261 0.0071 104 N45 2px 0.0890 0.1806 -0.0459 105 N45 2py -0.0225 -0.0394 0.0128 106 N45 2py 0.0964 0.2625 -0.0805 107 N45 2pz 0.0726 0.0276 0.0089 108 N45 2pz -0.4937 -0.1106 -0.1456 109 N6 1s -0.0513 -0.0412 -0.0080 110 N6 2px 0.0061 0.0243 -0.0089 111 N6 2px -0.0064 -0.1496 0.0519 112 N6 2pz 0.0295 0.0067 0.0081 113 N6 2pz -0.2026 -0.0264 -0.0829 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9903 1.9893 1.9878 1.9872 1.9842 1.9738 1.9715 1.9707 1.9639 1.0971 1 FE1 2py 0.0667 0.0351 -0.0001 0.0807 0.0017 -0.0077 0.0073 0.0123 -0.0043 -0.0004 2 FE1 2py 0.4381 0.2312 -0.0007 0.5370 0.0114 -0.0530 0.0502 0.0848 -0.0299 -0.0031 3 FE1 2py 0.2265 0.1174 0.0166 0.3050 0.0016 -0.0198 0.0236 0.0401 -0.0114 -0.0025 4 FE1 2py 0.0295 -0.0097 0.0034 -0.0089 0.0291 0.0090 -0.0327 -0.0546 0.0707 -0.0009 5 FE1 2py 0.1325 0.0983 -0.1030 -0.1792 -0.0522 -0.0063 0.0045 0.0029 -0.0240 0.0020 6 FE1 3d2- 0.0104 0.0099 -0.0228 -0.0178 0.0015 0.0178 0.0229 0.0412 -0.0197 -0.0025 7 FE1 3d2- 0.0192 0.0143 -0.0244 -0.0267 -0.0017 0.0176 0.0136 0.0247 -0.0160 0.0011 8 FE1 3d2- 0.0368 0.0000 -0.0467 -0.0409 0.0723 -0.0495 0.0036 0.0062 0.0179 0.0059 9 FE1 3d1- 0.0117 0.0177 -0.0308 -0.0259 -0.0009 -0.0307 0.0252 0.0439 -0.0077 -0.1650 10 FE1 3d1- 0.0259 0.0251 -0.0359 -0.0399 -0.0030 -0.0227 0.0139 0.0229 -0.0128 -0.0552 11 FE1 3d1- 0.1153 0.0865 -0.0874 -0.1602 -0.0599 0.0023 0.0236 0.0380 -0.0635 0.0141 12 FE1 4f3- 0.0003 0.0002 -0.0002 -0.0003 0.0000 0.0000 0.0014 -0.0007 0.0000 0.0000 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 -0.0001 -0.0011 -0.0009 -0.0017 0.0002 -0.0001 14 FE1 4f1- -0.0027 -0.0019 0.0004 -0.0034 0.0001 0.0008 -0.0006 -0.0012 -0.0010 0.0000 15 FE2 2py 0.0248 -0.0792 -0.0491 0.0153 -0.0561 -0.0064 -0.0007 -0.0005 0.0150 -0.0003 16 FE2 2py 0.1633 -0.5238 -0.3262 0.1020 -0.3780 -0.0439 -0.0047 -0.0032 0.1047 -0.0023 17 FE2 2py 0.0824 -0.2685 -0.1554 0.0533 -0.2032 -0.0134 0.0000 -0.0001 0.0335 0.0012 18 FE2 2py 0.0464 -0.0187 -0.0203 -0.0424 0.0578 0.0266 0.0133 0.0386 -0.1340 0.0107 19 FE2 2py 0.0079 -0.1018 -0.0408 0.0392 0.2555 -0.0404 -0.0162 -0.0210 0.0414 0.0003 20 FE2 3d2- 0.0019 -0.0071 -0.0134 0.0064 0.0366 0.0469 -0.0072 0.0021 0.1034 -0.7261 21 FE2 3d2- -0.0003 -0.0120 -0.0114 0.0087 0.0428 0.0301 -0.0052 -0.0008 0.0636 -0.1741 22 FE2 3d2- 0.0636 0.0088 -0.0594 -0.0690 0.0549 0.0080 -0.0021 0.0121 0.0331 0.0139 23 FE2 3d1- 0.0028 0.0104 0.0270 -0.0060 -0.0609 0.0514 -0.0028 -0.0115 -0.1188 -0.5118 24 FE2 3d1- 0.0008 0.0194 0.0255 -0.0082 -0.0723 0.0334 0.0013 -0.0025 -0.0708 -0.1235 25 FE2 3d1- 0.0301 0.0858 0.0012 -0.0721 -0.1802 0.0557 0.0127 0.0382 -0.0975 0.0205 26 FE2 4f3- 0.0001 -0.0001 -0.0001 0.0000 -0.0007 0.0001 0.0017 -0.0009 0.0001 0.0000 27 FE2 4f2- -0.0001 -0.0004 -0.0012 0.0005 -0.0025 0.0015 0.0003 0.0008 0.0022 0.0009 28 FE2 4f1- 0.0002 0.0003 0.0009 -0.0002 0.0009 0.0007 -0.0007 -0.0014 -0.0005 0.0004 29 H23 1s -0.0450 0.0415 -0.1451 0.0473 0.0375 0.0657 -0.1250 -0.2408 -0.1676 0.0030 30 H23 1s -0.0834 -0.0001 0.0643 0.0945 -0.1087 0.0357 -0.0522 -0.0934 -0.0897 -0.0010 31 O1 2py 0.0274 -0.0188 0.0001 -0.0035 0.0167 0.4668 0.3576 -0.0639 0.0520 0.0587 32 O1 2py 0.0135 -0.0148 0.0066 0.0067 0.0027 0.3836 0.3013 -0.0535 0.0467 0.0513 33 O1 2py -0.0821 -0.0027 0.0853 0.0863 -0.1161 0.0978 0.0855 -0.0163 -0.0059 0.0003 34 O1 3d2- -0.0008 0.0003 0.0002 -0.0001 -0.0002 0.0016 0.0043 -0.0002 0.0012 0.0007 35 O1 3d1- 0.0005 0.0009 0.0000 -0.0004 -0.0004 -0.0023 -0.0019 0.0004 -0.0004 0.0005 36 O23 1s 0.2760 -0.2207 0.4901 -0.1565 -0.0051 -0.0248 -0.0351 -0.0730 -0.0700 -0.0079 37 O23 1s -0.3965 0.2646 -0.5138 0.2503 -0.0864 0.0944 0.0728 0.1569 0.0840 0.0213 38 O23 2px -0.0368 0.0202 0.0373 -0.0141 -0.0431 -0.4433 0.6390 -0.1331 0.1805 -0.0550 39 O23 2px -0.0439 0.0216 0.0269 -0.0005 -0.0505 -0.3612 0.5345 -0.1100 0.1435 -0.0461 40 O23 2px 0.0140 0.0083 -0.0025 -0.0244 -0.0019 -0.0894 0.1331 -0.0477 0.0312 0.0039 41 O23 2py -0.0106 0.0055 0.0608 -0.0310 -0.0499 0.1008 -0.0640 0.6672 0.3221 0.0272 42 O23 2py -0.0497 0.0158 0.0605 0.0120 -0.0937 0.0890 -0.0548 0.5618 0.2620 0.0274 43 O23 2py -0.1363 -0.0028 0.1597 0.1328 -0.2124 0.0421 -0.0289 0.1293 0.0256 0.0056 44 O23 2pz -0.0394 -0.0780 -0.0642 0.0125 0.0934 -0.0651 0.2399 0.3784 -0.6450 -0.0297 45 O23 2pz -0.0513 -0.0958 -0.0401 0.0430 0.1188 -0.0645 0.1952 0.3043 -0.5110 -0.0259 46 O23 2pz 0.1067 0.1330 -0.0724 -0.1774 -0.2035 0.0513 0.0642 0.1049 -0.1498 0.0082 47 O23 3d2- -0.0096 0.0072 -0.0166 0.0058 0.0010 0.0062 -0.0102 -0.0097 -0.0080 0.0006 48 O23 3d1- -0.0016 -0.0050 0.0009 0.0018 0.0043 -0.0007 -0.0003 -0.0048 -0.0008 -0.0008 49 O23 3d0 0.0007 -0.0010 0.0083 -0.0021 -0.0036 -0.0011 0.0048 0.0106 0.0131 -0.0006 50 O23 3d1+ -0.0017 -0.0039 0.0002 0.0016 0.0030 0.0021 -0.0035 0.0007 -0.0012 -0.0010 51 O23 3d2+ 0.0045 -0.0036 0.0099 -0.0035 -0.0010 -0.0024 -0.0007 0.0121 0.0057 0.0004 52 N12 1s 0.0736 0.0439 -0.0594 -0.0925 -0.0038 -0.0102 0.0038 0.0052 -0.0069 0.0012 53 N12 2px -0.1838 -0.1081 0.1486 0.2351 0.0073 0.0254 -0.0062 -0.0116 0.0143 -0.0043 54 N12 2px -0.1826 -0.1057 0.1532 0.2342 -0.0059 0.0333 -0.0132 -0.0125 0.0108 -0.0104 55 N12 2py -0.3131 -0.1842 0.2546 0.4012 0.0118 0.0425 -0.0171 -0.0215 0.0287 -0.0088 56 N12 2py -0.3969 -0.2323 0.3158 0.5060 0.0181 0.0481 -0.0147 -0.0214 0.0338 -0.0216 57 N12 2pz -0.2619 -0.1537 0.2118 0.3347 0.0099 0.0305 -0.0121 -0.0168 0.0204 -0.0087 58 N12 2pz -0.3078 -0.1865 0.2471 0.3978 0.0294 0.0363 -0.0206 -0.0291 0.0495 -0.0173 59 N3 2py 0.0024 0.0014 -0.0012 -0.0027 -0.0004 -0.0006 0.0000 -0.0023 0.0020 -0.0007 60 N3 2py -0.0402 -0.0255 0.0246 0.0504 0.0158 -0.0040 -0.0003 0.0041 0.0064 -0.0019 61 N45 1s 0.0147 -0.0449 -0.0288 0.0057 0.1229 -0.0151 -0.0031 -0.0031 0.0293 -0.0027 62 N45 2px -0.0376 0.1098 0.0709 -0.0119 -0.3093 0.0373 0.0087 0.0040 -0.0662 0.0026 63 N45 2px -0.0517 0.1014 0.0817 0.0059 -0.3028 0.0243 0.0101 0.0032 -0.0718 0.0050 64 N45 2py -0.0643 0.1870 0.1208 -0.0206 -0.5286 0.0608 0.0116 0.0130 -0.1219 0.0116 65 N45 2py -0.0851 0.2465 0.1519 -0.0271 -0.6796 0.0742 0.0142 0.0173 -0.1385 0.0134 66 N45 2pz 0.0534 -0.1541 -0.0993 0.0166 0.4335 -0.0440 -0.0089 -0.0064 0.0951 -0.0118 67 N45 2pz 0.0387 -0.1748 -0.0949 0.0417 0.4759 -0.0836 -0.0169 -0.0333 0.1264 -0.0115 68 N6 2py 0.0005 -0.0018 -0.0011 0.0000 0.0044 -0.0020 0.0024 0.0007 -0.0032 0.0036 69 N6 2py 0.0032 0.0313 0.0033 -0.0177 -0.0678 0.0152 0.0012 0.0039 -0.0039 0.0020 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0034 0.9987 0.9082 0.0210 0.0190 0.0179 0.0134 0.0091 0.0068 0.0062 1 FE1 2py 0.0003 0.0015 -0.0001 0.0082 0.0078 0.0177 -0.0006 -0.0339 0.0129 0.0330 2 FE1 2py 0.0022 0.0107 -0.0004 0.0662 0.0643 0.1455 -0.0047 -0.3000 0.1177 0.3088 3 FE1 2py -0.0027 -0.0056 -0.0020 -0.0210 -0.0051 -0.0354 0.0025 0.1767 -0.0944 -0.2436 4 FE1 2py -0.0046 -0.0304 0.0409 -0.0240 -0.1831 -0.3702 0.0117 0.3368 -0.0773 -0.5991 5 FE1 2py 0.0212 0.0537 -0.0062 0.0100 0.0258 0.0173 0.0031 0.0471 0.1147 0.0417 6 FE1 3d2- -0.8558 -0.1912 0.1050 0.0816 -0.0176 -0.0289 -0.0053 0.1672 -0.1680 0.3314 7 FE1 3d2- -0.2601 -0.0488 0.0268 -0.0633 -0.0068 0.0071 0.0048 -0.2218 0.2155 -0.6135 8 FE1 3d2- 0.0169 0.0423 0.0398 0.0862 0.0193 0.0398 -0.0067 -0.0516 0.1374 0.0031 9 FE1 3d1- 0.1600 -0.8513 -0.0690 -0.0620 0.0384 -0.0256 0.0044 0.1086 0.3799 0.1710 10 FE1 3d1- 0.0581 -0.2647 -0.0240 0.0265 -0.0595 0.0069 -0.0046 -0.1567 -0.6857 -0.3846 11 FE1 3d1- 0.0349 0.0979 -0.0505 -0.0385 0.1168 0.2061 -0.0039 -0.0622 -0.0446 0.2749 12 FE1 4f3- -0.0001 0.0001 0.0000 0.0002 0.0001 0.0003 0.0099 0.0000 -0.0002 0.0002 13 FE1 4f2- -0.0004 -0.0003 0.0000 0.0049 -0.0004 0.0012 -0.0002 0.0052 0.0035 0.0026 14 FE1 4f1- 0.0000 0.0002 -0.0002 -0.0024 0.0022 0.0060 0.0002 0.0022 0.0143 0.0098 15 FE2 2py -0.0003 0.0001 0.0023 0.0169 -0.0056 -0.0201 0.0001 -0.0323 0.0221 -0.0198 16 FE2 2py -0.0021 0.0009 0.0171 0.1367 -0.0455 -0.1655 0.0007 -0.2828 0.2009 -0.1834 17 FE2 2py -0.0030 -0.0005 -0.0078 -0.0389 0.0185 0.0429 0.0024 0.1793 -0.1573 0.1444 18 FE2 2py 0.0208 0.0315 -0.0472 -0.3099 0.1023 0.5079 -0.0353 0.3980 -0.3056 0.4659 19 FE2 2py 0.0029 -0.0110 0.0656 0.0640 -0.0285 -0.0029 -0.0090 0.1192 0.0468 0.0077 20 FE2 3d2- -0.0956 0.1613 -0.5051 0.0796 0.0170 0.1006 -0.0007 0.1483 0.0070 -0.2926 21 FE2 3d2- -0.0233 0.0321 -0.1068 -0.0771 -0.0172 -0.0946 0.0008 -0.2325 -0.0504 0.5513 22 FE2 3d2- 0.0187 0.0297 0.0377 -0.0467 0.0048 -0.1132 -0.0183 -0.1108 0.0883 0.0731 23 FE2 3d1- 0.0834 0.0528 0.7403 0.0697 -0.0188 0.0138 -0.0047 -0.1126 -0.2857 0.0247 24 FE2 3d1- 0.0221 0.0122 0.1624 -0.0491 0.0231 -0.0212 0.0068 0.1952 0.5631 -0.0811 25 FE2 3d1- 0.0086 0.0404 -0.1218 -0.2199 0.0651 0.2104 -0.0301 0.0241 -0.0730 0.2602 26 FE2 4f3- 0.0000 0.0000 -0.0002 0.0006 0.0001 0.0009 0.0105 -0.0009 0.0003 0.0002 27 FE2 4f2- 0.0002 -0.0001 0.0009 -0.0040 -0.0006 -0.0026 -0.0004 -0.0112 0.0045 -0.0002 28 FE2 4f1- -0.0003 -0.0001 -0.0005 -0.0015 -0.0016 -0.0054 -0.0008 0.0089 0.0126 0.0042 29 H23 1s -0.0098 -0.0366 -0.0456 -0.0547 -0.5398 0.2034 -0.0085 -0.1704 -0.1024 -0.0129 30 H23 1s -0.0295 -0.0637 -0.0804 -0.1171 -0.6571 0.2499 -0.0188 -0.1411 -0.0563 -0.0169 31 O1 2py 0.0480 -0.0310 -0.0060 0.6311 -0.0968 0.1685 -0.5663 0.1964 0.0512 0.0240 32 O1 2py 0.0444 -0.0323 -0.0073 -0.3751 0.0757 -0.1240 0.5393 -0.2459 -0.1399 -0.0359 33 O1 2py -0.0110 -0.0408 -0.0439 -0.1750 0.0414 -0.0468 0.3398 -0.1959 -0.1563 -0.0418 34 O1 3d2- 0.0015 -0.0008 0.0000 0.0136 0.0074 -0.0022 0.0409 -0.0576 -0.1116 -0.0222 35 O1 3d1- -0.0014 0.0004 0.0002 0.0084 -0.0043 -0.0084 -0.0037 0.0043 0.0480 -0.1786 36 O23 1s -0.0381 -0.0662 -0.0786 0.1792 -0.3569 0.1291 -0.0070 -1.1074 -0.0114 0.0473 37 O23 1s 0.0662 0.1056 0.1005 -0.1288 0.2617 -0.0107 -0.0084 -0.2450 0.1323 0.0757 38 O23 2px -0.0238 0.0662 0.0634 -0.7804 -0.4309 0.0143 -0.8996 0.0125 0.1000 -0.0060 39 O23 2px -0.0187 0.0754 0.0609 0.3945 0.0348 0.1092 0.8418 0.0918 0.1014 0.0590 40 O23 2px 0.0061 0.0380 0.0279 0.2270 -0.0386 0.0505 0.5323 -0.0053 0.0868 0.0242 41 O23 2py 0.0543 0.0519 0.0982 0.0154 -0.9647 0.4088 0.5190 0.4278 0.2447 0.0710 42 O23 2py 0.0571 0.0647 0.0918 -0.1309 0.2247 -0.1024 -0.4970 -0.3456 -0.0620 -0.0146 43 O23 2py -0.0097 -0.0150 -0.0438 -0.0759 0.0522 -0.0372 -0.3306 -0.4419 -0.1718 -0.0249 44 O23 2pz 0.0483 0.1011 -0.1648 0.1934 -0.4347 -1.0966 0.0008 0.1053 -0.0777 0.2352 45 O23 2pz 0.0488 0.0977 -0.1369 -0.0521 0.2524 0.6041 0.0072 -0.1326 0.0879 -0.0989 46 O23 2pz 0.0314 0.0943 -0.1012 -0.1842 0.2252 0.2989 0.0091 -0.1901 0.0914 -0.1385 47 O23 3d2- -0.0002 -0.0037 -0.0040 -0.0003 -0.0557 0.0202 -0.0445 -0.1280 -0.1884 -0.0438 48 O23 3d1- -0.0019 -0.0047 0.0044 0.0034 -0.0106 -0.0177 0.0045 0.0346 0.0021 -0.1009 49 O23 3d0 -0.0015 0.0021 0.0035 -0.0072 0.0379 -0.0375 0.0001 -0.0982 0.2258 0.0520 50 O23 3d1+ 0.0005 -0.0030 0.0021 -0.0099 0.0000 0.0014 -0.0097 0.0178 -0.0577 0.1536 51 O23 3d2+ 0.0017 0.0013 0.0024 0.0126 0.0439 -0.0167 -0.0698 0.0009 -0.0209 -0.0040 52 N12 1s 0.0065 0.0194 -0.0014 0.0161 0.0041 0.0233 -0.0009 -0.0354 0.0231 0.0407 53 N12 2px -0.0274 -0.0546 0.0033 -0.0368 -0.0105 -0.0465 0.0103 0.0477 -0.0441 -0.1348 54 N12 2px -0.0311 -0.0909 -0.0091 -0.0436 -0.0379 -0.0448 -0.0121 0.0061 -0.1553 -0.1428 55 N12 2py -0.0363 -0.1001 0.0052 -0.0584 -0.0283 -0.0984 -0.0013 0.1074 -0.1261 -0.2173 56 N12 2py -0.0707 -0.1873 0.0077 -0.0403 -0.0601 -0.0818 0.0085 -0.1032 -0.1922 -0.3248 57 N12 2pz -0.0259 -0.0839 0.0028 -0.0361 -0.0191 -0.0642 0.0024 0.0848 -0.1127 -0.1609 58 N12 2pz -0.0596 -0.1533 0.0194 -0.0283 -0.0849 -0.1367 0.0023 -0.0346 -0.1276 -0.3343 59 N3 2py 0.0054 -0.0027 -0.0003 0.0030 -0.0049 -0.0084 0.0046 0.0124 -0.0231 0.0080 60 N3 2py -0.0086 -0.0144 0.0112 0.0128 0.0055 0.0005 -0.0086 -0.0572 0.0371 -0.0355 61 N45 1s 0.0017 -0.0016 0.0294 0.0295 -0.0125 -0.0243 0.0002 -0.0314 0.0543 -0.0356 62 N45 2px -0.0071 0.0036 -0.0820 -0.0629 0.0200 0.0411 0.0106 0.0403 -0.1193 0.1066 63 N45 2px -0.0128 -0.0040 -0.0996 -0.0137 0.0072 0.0762 0.0100 0.0091 -0.1137 0.0261 64 N45 2py -0.0113 0.0070 -0.1431 -0.1083 0.0435 0.1028 -0.0071 0.0879 -0.2287 0.1589 65 N45 2py -0.0193 0.0132 -0.2206 -0.0830 0.0162 0.0752 -0.0108 -0.1183 -0.1593 0.1517 66 N45 2pz 0.0106 -0.0047 0.1147 0.0667 -0.0275 -0.0721 0.0005 -0.0743 0.1851 -0.1147 67 N45 2pz 0.0094 -0.0208 0.1792 0.1877 -0.0490 -0.1289 0.0181 0.0676 0.1529 -0.2134 68 N6 2py 0.0005 0.0003 -0.0002 0.0015 0.0041 0.0159 0.0060 0.0094 -0.0110 -0.0133 69 N6 2py 0.0015 0.0097 -0.0221 -0.0285 0.0014 -0.0303 -0.0032 -0.0677 0.0168 0.0542 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0059 0.0054 0.0050 0.0039 0.0037 0.0034 0.0031 0.0031 0.0031 0.0028 1 FE1 2py 0.0223 -0.0145 -0.0504 0.0321 0.0047 0.0140 0.0017 -0.0025 0.0008 -0.0285 2 FE1 2py 0.2086 -0.1400 -0.4842 0.3204 0.0495 0.1394 0.0119 -0.0195 0.0093 -0.3108 3 FE1 2py -0.1727 0.1189 0.4514 -0.3571 -0.0565 -0.1613 -0.0228 0.0324 -0.0105 0.3781 4 FE1 2py -0.2481 0.0857 0.6049 0.2209 -0.5443 -0.2090 -0.1385 0.1430 0.0154 -0.4175 5 FE1 2py -0.1890 -0.0923 0.1846 0.0227 0.2825 0.0661 0.0272 -0.0264 0.0001 0.0005 6 FE1 3d2- -0.0086 -0.3399 0.0910 -0.0594 -0.0265 0.0362 -0.0062 0.0009 0.0043 -0.1652 7 FE1 3d2- 0.1058 0.6993 -0.1792 0.1078 -0.0449 -0.0573 0.0337 -0.0243 -0.0112 0.3907 8 FE1 3d2- 0.0140 0.0252 -0.1074 -0.0628 0.0051 0.0272 0.0145 -0.0302 0.0075 -0.2999 9 FE1 3d1- -0.3327 -0.0081 -0.1534 0.0456 -0.0219 -0.0372 -0.0196 0.0227 -0.0017 0.0896 10 FE1 3d1- 0.7067 0.1260 0.2574 -0.1279 -0.1174 0.1257 0.0810 -0.0924 0.0012 -0.1975 11 FE1 3d1- -0.0206 -0.0629 -0.0736 -0.2014 0.1216 0.0606 -0.0516 0.0677 -0.0065 0.3785 12 FE1 4f3- -0.0001 0.0001 0.0005 0.0002 0.0009 0.0005 -0.0004 0.0016 -0.0563 -0.0002 13 FE1 4f2- -0.0028 0.0121 -0.0016 -0.0248 -0.0160 0.0081 0.0205 -0.0219 -0.0022 0.0566 14 FE1 4f1- 0.0192 -0.0015 0.0146 -0.0569 -0.0069 0.0323 0.0341 -0.0398 -0.0004 -0.0555 15 FE2 2py -0.0148 -0.0387 0.0344 0.0255 -0.0117 -0.0128 0.0079 -0.0073 -0.0005 0.0155 16 FE2 2py -0.1361 -0.3652 0.3235 0.2505 -0.1150 -0.1346 0.0767 -0.0690 -0.0051 0.1700 17 FE2 2py 0.1156 0.3254 -0.3151 -0.2853 0.1253 0.1570 -0.0993 0.0923 0.0062 -0.2030 18 FE2 2py 0.2015 0.4035 -0.4018 0.2441 0.1684 0.4594 -0.1912 0.2176 0.0040 0.3841 19 FE2 2py 0.1941 0.0520 -0.1849 0.0285 0.0112 -0.3526 0.0874 -0.0921 -0.0007 -0.0777 20 FE2 3d2- -0.0314 -0.2505 -0.2382 -0.0444 -0.0379 -0.0231 0.0154 -0.0061 -0.0019 0.1060 21 FE2 3d2- -0.0100 0.5538 0.5203 0.0752 0.0552 0.1691 -0.0306 0.0054 0.0040 -0.2565 22 FE2 3d2- -0.0035 -0.0460 0.0848 -0.0606 -0.0132 -0.0070 0.0612 -0.0448 -0.0062 0.2337 23 FE2 3d1- -0.3588 0.1386 -0.1388 -0.0387 -0.0444 0.0374 0.0175 -0.0148 -0.0010 0.0517 24 FE2 3d1- 0.7759 -0.3524 0.2152 0.1262 0.1553 -0.2752 -0.0590 0.0570 0.0037 -0.1248 25 FE2 3d1- -0.0207 0.0988 0.0169 0.2132 0.0806 0.1770 0.0571 -0.0393 -0.0072 0.3314 26 FE2 4f3- 0.0004 0.0001 0.0059 0.0040 0.0015 -0.0001 -0.0502 -0.0481 -0.0098 -0.0093 27 FE2 4f2- -0.0100 -0.0147 0.0111 0.0277 -0.0032 -0.0355 0.0032 0.0093 0.0039 0.0347 28 FE2 4f1- -0.0018 0.0170 -0.0229 -0.0496 -0.0139 0.0118 0.0348 -0.0173 0.0037 0.0055 29 H23 1s -0.0678 -0.1717 -0.0104 0.3830 0.0593 -0.0700 -0.0307 0.0319 -0.0012 0.0307 30 H23 1s -0.0461 -0.1008 0.0165 0.2384 -0.0316 0.0239 -0.0632 0.0661 -0.0002 0.0404 31 O1 2py 0.0197 0.1864 0.0735 0.0564 0.0020 0.0254 0.0742 -0.0115 0.0603 0.0129 32 O1 2py -0.0297 -0.3363 -0.1349 -0.1617 -0.0063 -0.0412 -0.1319 0.0169 -0.1082 -0.0271 33 O1 2py -0.0152 -0.1649 -0.0586 -0.0756 -0.1042 0.1094 0.0914 0.0682 0.1263 0.0607 34 O1 3d2- -0.0215 -0.2032 -0.0974 -0.2300 -0.0908 0.1174 0.4549 0.0303 0.4211 0.1200 35 O1 3d1- -0.1294 0.0117 -0.0988 -0.0043 0.0454 0.1216 0.2758 0.3178 -0.3552 -0.7076 36 O23 1s -0.0198 0.0304 0.0057 -0.5417 0.4579 -0.5004 -0.3864 0.4461 0.0235 -0.0603 37 O23 1s -0.0322 -0.0768 0.0506 -0.2118 0.4548 -0.5696 -0.5000 0.5786 0.0330 -0.1044 38 O23 2px -0.0104 -0.1932 -0.0674 -0.1831 -0.0615 0.0358 0.0926 0.0237 0.1107 -0.0244 39 O23 2px -0.0097 0.1115 0.1041 0.5357 0.1530 -0.1558 -0.2148 0.0091 -0.1951 0.0551 40 O23 2px -0.0198 0.0711 0.0371 0.1000 -0.0043 0.0208 0.1070 0.1865 0.2298 -0.0062 41 O23 2py 0.0274 0.0621 0.0309 -0.1831 -0.1030 0.1250 0.0876 -0.1741 -0.0732 -0.0086 42 O23 2py -0.0823 -0.5119 -0.0896 0.5708 0.2526 -0.3653 -0.2346 0.3964 0.1316 0.0295 43 O23 2py -0.0728 -0.2004 -0.0586 0.0268 -0.2145 0.2196 -0.1648 -0.0037 -0.1369 0.1140 44 O23 2pz -0.0390 0.1236 -0.3982 0.0402 -0.0259 -0.0345 -0.0043 0.0085 -0.0024 0.0895 45 O23 2pz -0.4091 -0.1896 0.7384 -0.0751 -0.0280 0.0661 -0.0098 -0.0050 0.0080 -0.3327 46 O23 2pz -0.6149 -0.3286 1.0184 -0.0186 -0.1067 -0.0452 0.0263 -0.0058 -0.0078 0.2651 47 O23 3d2- -0.0606 -0.1559 -0.0358 0.6278 -0.0307 0.1256 0.1017 -0.6540 -0.4538 0.0878 48 O23 3d1- 0.3002 0.0910 -0.4930 0.0345 0.2587 0.2519 -0.3683 -0.2672 0.3698 -0.2073 49 O23 3d0 0.0639 0.1946 0.0569 -0.2704 -0.0900 0.2625 0.6877 -0.7538 -0.0337 -0.1245 50 O23 3d1+ 0.3251 0.0408 -0.1705 0.0268 0.0941 0.0142 0.5643 0.5352 -0.6466 0.6321 51 O23 3d2+ 0.0083 -0.1528 -0.0924 -0.6292 -0.0825 0.0471 -0.4937 -0.3933 -0.7537 0.0963 52 N12 1s 0.0428 0.0104 -0.0439 0.0236 -0.2418 -0.0217 -0.0178 0.0182 0.0007 -0.0129 53 N12 2px -0.0566 0.0344 0.0832 -0.0260 0.3746 0.0295 0.0390 -0.0389 -0.0031 0.0417 54 N12 2px 0.1840 0.1576 0.0150 0.0372 -0.6693 -0.0617 -0.0877 0.1320 -0.0775 0.0585 55 N12 2py -0.0706 0.0257 0.1703 -0.0527 0.6574 0.0569 0.0679 -0.0701 -0.0026 0.0290 56 N12 2py 0.3575 0.2847 0.0221 0.0493 -1.2086 -0.0993 -0.1300 0.1157 0.0518 -0.1014 57 N12 2pz -0.0451 0.0099 0.1531 -0.0559 0.5355 0.0529 0.0549 -0.0569 -0.0021 0.0151 58 N12 2pz 0.2797 0.2501 0.0270 0.0950 -1.0039 -0.0932 -0.0731 0.0675 0.0084 -0.2641 59 N3 2py 0.0126 -0.0155 0.0111 -0.0018 0.0036 0.0025 0.0008 -0.0007 0.0001 -0.0200 60 N3 2py 0.0176 0.0072 -0.0026 -0.0038 -0.0259 0.0028 0.0386 -0.0257 -0.0442 -0.1034 61 N45 1s -0.0059 -0.0424 0.0485 0.0184 -0.0105 0.2371 -0.0472 0.0510 0.0011 0.0404 62 N45 2px -0.0064 0.1268 -0.0637 -0.0189 0.0207 -0.3437 0.0770 -0.0870 -0.0017 -0.0729 63 N45 2px -0.1376 0.1122 0.0621 0.0170 -0.0493 0.6644 -0.2690 0.1519 0.0176 0.0414 64 N45 2py -0.0499 0.2064 -0.1422 -0.0384 0.0322 -0.6012 0.1393 -0.1524 -0.0032 -0.1057 65 N45 2py -0.2567 0.2022 0.1369 0.0241 -0.0753 1.2852 -0.2547 0.3471 0.0018 0.2366 66 N45 2pz 0.0489 -0.1689 0.1377 0.0411 -0.0214 0.5068 -0.1173 0.1278 0.0027 0.0849 67 N45 2pz 0.2055 -0.1986 -0.1128 -0.0782 0.0230 -0.9784 0.1731 -0.1944 -0.0018 -0.3241 68 N6 2py -0.0191 -0.0069 -0.0165 -0.0022 -0.0019 -0.0069 0.0026 -0.0026 -0.0001 0.0097 69 N6 2py -0.0086 0.0070 0.0093 -0.0016 0.0053 0.0464 -0.0022 -0.0657 0.0033 0.0821 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0026 0.0024 0.0023 0.0022 0.0021 0.0019 0.0019 0.0019 0.0016 0.0011 1 FE1 2py 0.0142 0.0511 0.0279 0.0437 -0.0162 -0.0146 0.0047 0.0173 -0.0012 -0.0149 2 FE1 2py 0.1529 0.5821 0.3189 0.5327 -0.1968 -0.1710 0.0552 0.2138 -0.0108 -0.2206 3 FE1 2py -0.1941 -0.7172 -0.3906 -0.6841 0.2639 0.2448 -0.0794 -0.2927 0.0248 0.4110 4 FE1 2py 0.0706 0.1443 0.0228 0.5474 -0.0009 -0.4538 0.1532 0.2820 -0.1745 -1.5890 5 FE1 2py 0.0932 0.0361 0.0074 0.0824 0.0464 -0.0280 0.0120 -0.0252 -0.0162 -0.0513 6 FE1 3d2- 0.1344 -0.1106 -0.0456 -0.0459 0.0011 0.0256 -0.0078 -0.0394 -0.0142 -0.1255 7 FE1 3d2- -0.3181 0.3426 0.1515 0.1333 -0.0436 -0.0580 0.0173 0.1090 0.0463 0.5032 8 FE1 3d2- 0.1688 -0.1585 -0.0557 -0.0610 0.0221 0.1362 -0.0472 -0.0734 0.0530 -0.1863 9 FE1 3d1- -0.0851 -0.0546 -0.0275 -0.0500 0.0220 -0.0148 0.0053 0.0117 -0.0093 -0.2146 10 FE1 3d1- 0.2041 0.2405 0.1283 0.1442 -0.1161 0.0536 -0.0191 -0.0242 0.0357 0.8499 11 FE1 3d1- -0.0923 0.1146 0.1168 -0.0811 -0.0214 0.0977 -0.0299 0.0164 0.0487 -0.5295 12 FE1 4f3- 0.0006 0.0066 0.0000 -0.0026 0.0026 0.3104 0.9479 -0.0020 0.0040 0.0000 13 FE1 4f2- -0.0704 0.1824 0.0947 0.1632 -0.1317 0.6713 -0.2214 -0.6065 -0.0312 -0.1146 14 FE1 4f1- 0.0859 0.4599 0.4040 -0.6553 0.3948 0.0011 -0.0064 -0.0321 -0.0038 -0.0534 15 FE2 2py 0.0225 0.0121 0.0113 -0.0315 -0.0717 0.0059 -0.0019 0.0137 0.0030 0.0107 16 FE2 2py 0.2469 0.1294 0.1284 -0.3696 -0.8502 0.0741 -0.0241 0.1767 0.0552 0.1519 17 FE2 2py -0.3099 -0.1638 -0.1713 0.4602 1.0713 -0.1201 0.0392 -0.2448 -0.1108 -0.2739 18 FE2 2py 0.2674 -0.0822 0.1191 -0.3569 -0.4663 0.3939 -0.1302 0.2373 0.4470 0.8748 19 FE2 2py 0.0834 -0.0274 0.0094 -0.0801 -0.0326 0.0202 -0.0097 -0.0082 -0.0024 0.0752 20 FE2 3d2- 0.2039 -0.0346 0.0289 0.0677 0.0996 0.0015 0.0000 -0.0292 -0.0132 0.0561 21 FE2 3d2- -0.5002 0.1276 -0.0602 -0.1887 -0.3292 -0.0204 0.0046 0.0877 0.0231 -0.1894 22 FE2 3d2- 0.3053 -0.0894 0.0439 0.1300 0.1243 -0.0844 0.0363 -0.0359 -0.1490 -0.3748 23 FE2 3d1- 0.1221 0.0063 0.0315 -0.0278 -0.0659 -0.0142 0.0047 0.0017 -0.0343 -0.0771 24 FE2 3d1- -0.2982 -0.0792 -0.1026 0.0905 0.2841 0.0667 -0.0219 -0.0163 0.1320 0.2845 25 FE2 3d1- 0.2854 -0.0331 0.1094 -0.0353 0.0296 0.1167 -0.0338 0.0105 0.0487 -0.1016 26 FE2 4f3- -0.0679 -0.2520 0.4411 0.0385 -0.1124 -0.3924 0.1269 -0.4716 0.5680 -0.0192 27 FE2 4f2- 0.1146 0.1337 -0.2585 0.0053 0.1428 0.3127 -0.1062 0.3114 0.7906 -0.0899 28 FE2 4f1- 0.1183 0.4435 -0.6457 -0.0834 -0.0829 -0.3673 0.1164 -0.4288 0.0713 0.0225 29 H23 1s -0.1476 -0.0419 -0.0598 -0.0439 0.1185 0.0018 -0.0006 -0.0530 -0.0080 -0.0588 30 H23 1s -0.1037 -0.1564 -0.0064 0.1397 -0.0736 0.0290 -0.0058 0.2039 0.0965 0.3331 31 O1 2py -0.0847 0.0283 0.0152 0.0089 -0.0540 -0.0077 0.0125 0.0449 0.0228 -0.0323 32 O1 2py 0.1702 -0.0498 -0.0285 -0.0290 0.1198 0.0156 -0.0175 -0.1138 -0.0501 0.0991 33 O1 2py -0.3141 0.0840 -0.0203 -0.0433 -0.0182 0.0025 -0.0336 -0.0120 -0.0357 0.1997 34 O1 3d2- -0.5928 0.0846 -0.0121 -0.0092 -0.0654 -0.0398 0.0419 0.1240 0.0946 -0.0465 35 O1 3d1- -0.1351 -0.0869 -0.0596 -0.1395 -0.0992 0.0830 -0.0512 -0.0309 0.0709 0.1378 36 O23 1s 0.3377 -0.5641 -0.2460 -0.0417 0.5605 0.0530 -0.0144 -0.1172 0.0688 -0.5391 37 O23 1s 0.5645 -0.7348 -0.3091 -0.0299 0.6487 0.0382 -0.0086 -0.0166 0.1867 -0.8569 38 O23 2px 0.0896 0.0444 0.0437 -0.0004 -0.0470 -0.0060 0.0180 -0.0391 -0.0231 0.0126 39 O23 2px -0.2176 -0.2271 -0.1342 0.0248 0.1747 0.0198 -0.0236 0.1135 0.0940 -0.1921 40 O23 2px 0.1641 -0.1651 -0.0550 0.0455 0.1197 0.0236 -0.0564 0.0078 -0.0465 -0.3257 41 O23 2py -0.0018 0.1536 0.0736 0.0121 -0.1917 -0.0171 -0.0041 0.0526 -0.0203 -0.0352 42 O23 2py -0.0554 -0.5188 -0.2467 -0.0053 0.5503 0.0508 -0.0030 -0.0699 0.0892 -0.1498 43 O23 2py -0.3458 -0.1529 -0.0796 -0.0192 0.1326 0.0484 0.0185 -0.0844 -0.0279 -0.1386 44 O23 2pz 0.0319 0.0540 0.0720 0.0472 0.0820 0.0784 -0.0253 0.0015 0.0814 0.2799 45 O23 2pz -0.0943 -0.1692 -0.1984 -0.0929 -0.1893 -0.3181 0.1041 0.0203 -0.3123 -1.2856 46 O23 2pz 0.0615 0.2007 0.0953 0.4167 0.2393 -0.1936 0.0784 -0.0090 -0.1549 -1.2167 47 O23 3d2- -0.3873 -0.1468 -0.1960 -0.0999 0.3367 0.0002 -0.0299 -0.0864 -0.0090 -0.1809 48 O23 3d1- -0.0427 -0.3869 -0.2420 -0.6325 -0.4493 0.1208 -0.0118 -0.0062 -0.0360 -0.6207 49 O23 3d0 0.5265 -0.2753 -0.0100 0.1105 0.0579 0.0355 -0.0101 0.0425 0.0159 -0.0693 50 O23 3d1+ 0.1051 -0.1549 -0.0162 -0.2022 -0.1579 -0.0877 -0.0145 -0.0113 -0.0473 -0.5227 51 O23 3d2+ -0.4264 0.2270 0.0343 0.0490 -0.2547 -0.0386 -0.0376 0.2413 0.0609 0.0514 52 N12 1s -0.0028 -0.0416 -0.0235 -0.0343 0.0138 0.0053 -0.0017 -0.0146 -0.0026 0.0211 53 N12 2px -0.0185 0.0973 0.0462 0.0758 -0.0276 -0.0179 0.0083 0.0320 0.0037 -0.0570 54 N12 2px -0.0625 0.0314 0.0180 0.0323 -0.0254 -0.0347 0.0545 0.0456 -0.0185 -0.0752 55 N12 2py 0.0104 0.1705 0.0866 0.1479 -0.0557 -0.0466 0.0128 0.0646 0.0025 -0.1687 56 N12 2py 0.0078 -0.0366 -0.0175 0.0270 0.0234 -0.0370 -0.0081 0.0084 -0.0191 0.1206 57 N12 2pz 0.0203 0.1336 0.0692 0.1011 -0.0422 -0.0240 0.0071 0.0399 0.0058 -0.1013 58 N12 2pz 0.0350 -0.0394 -0.0337 0.0113 0.0135 -0.0566 0.0168 0.0261 -0.0146 -0.0086 59 N3 2py 0.0192 0.0004 0.0019 0.0067 -0.0035 -0.0055 0.0036 0.0055 -0.0033 -0.0200 60 N3 2py 0.0564 -0.0475 -0.0247 -0.0178 0.0317 0.0310 0.0127 -0.0340 0.0064 0.1415 61 N45 1s 0.0125 -0.0043 -0.0041 0.0168 0.0428 0.0002 -0.0004 -0.0098 0.0040 0.0140 62 N45 2px -0.0485 0.0188 0.0108 -0.0478 -0.0999 0.0009 -0.0013 0.0229 -0.0026 -0.0044 63 N45 2px -0.0687 0.0122 0.0090 -0.0342 -0.0776 0.0265 -0.0120 0.0255 0.1008 0.1567 64 N45 2py -0.0278 0.0293 0.0253 -0.0869 -0.1895 0.0155 -0.0039 0.0499 0.0065 0.0223 65 N45 2py 0.0965 -0.0229 -0.0063 -0.0316 -0.0283 0.0536 -0.0190 0.0335 0.0433 0.0375 66 N45 2pz 0.0107 -0.0276 -0.0203 0.0626 0.1417 0.0010 -0.0005 -0.0305 0.0037 -0.0068 67 N45 2pz -0.1808 -0.0034 -0.0360 0.0342 0.0629 -0.0506 0.0144 -0.0377 -0.0800 -0.1103 68 N6 2py 0.0279 -0.0023 0.0049 -0.0021 -0.0088 0.0046 -0.0024 0.0029 0.0159 0.0143 69 N6 2py 0.1051 -0.0357 0.0139 0.0139 0.0445 -0.0184 0.0079 -0.0333 -0.0136 -0.1166 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0018 -0.0041 -0.0033 -0.0036 -0.0005 -0.0013 0.0015 -0.0021 0.0012 0.0009 2 FE1 2py -0.0065 -0.0562 -0.0478 -0.0380 -0.0424 -0.0434 0.0460 -0.0619 0.0437 -0.0114 3 FE1 2py 0.0137 0.0901 0.1502 0.0607 0.0728 0.0872 -0.0894 0.1267 -0.0865 0.0091 4 FE1 2py 0.0666 0.3901 -1.6654 0.0092 -0.1789 -0.4745 -0.0078 -0.1734 0.0547 0.1688 5 FE1 2py -0.0487 -0.0889 0.0941 -0.0588 -0.0099 -0.1364 -0.0367 0.0355 -0.0145 -0.0205 6 FE1 3d2- 0.0305 -0.0108 0.0094 0.0373 0.0235 -0.0856 -0.0149 0.0220 -0.0136 -0.0202 7 FE1 3d2- -0.1617 -0.0405 0.0669 -0.2056 -0.0877 0.3481 0.0980 -0.1274 0.0888 0.0663 8 FE1 3d2- 0.6424 -0.1391 0.5642 0.4232 0.2704 -1.0165 -0.2357 0.3518 -0.2310 -0.0489 9 FE1 3d1- 0.0760 0.0461 -0.0632 0.0399 -0.0044 0.0596 -0.0112 0.0149 -0.0147 0.0208 10 FE1 3d1- -0.3241 -0.3308 0.3859 -0.2601 -0.0015 -0.2166 0.1161 -0.1412 0.1225 -0.0858 11 FE1 3d1- 0.3775 0.0198 0.9876 0.2206 0.1710 1.2373 -0.1210 0.3996 -0.2188 -0.2340 12 FE1 4f3- -0.0003 -0.0014 0.0012 0.0003 -0.0022 0.0020 -0.0209 -0.0014 0.0167 -0.0045 13 FE1 4f2- 0.0047 0.0582 -0.1175 0.0251 -0.0405 0.0079 -0.0018 -0.0086 0.0005 -0.0036 14 FE1 4f1- 0.0112 0.0756 -0.0759 0.0537 0.0123 -0.0388 -0.0059 -0.0012 -0.0002 0.0070 15 FE2 2py 0.0085 -0.0032 0.0053 0.0007 0.0005 0.0012 0.0016 -0.0014 0.0014 0.0040 16 FE2 2py 0.1641 -0.0581 0.0503 0.0282 -0.0167 0.0709 0.0418 -0.0298 0.0289 -0.0900 17 FE2 2py -0.3102 0.0731 -0.1249 -0.0994 0.0217 -0.1424 -0.0889 0.0639 -0.0626 0.1603 18 FE2 2py 1.4128 0.7051 0.8609 1.2197 -0.0554 0.5830 0.1015 0.1203 0.0049 -0.4788 19 FE2 2py -0.0229 -0.1607 -0.0357 -0.0332 -0.0999 0.1481 -0.0524 0.1345 -0.1054 -0.4250 20 FE2 3d2- 0.1089 -0.0091 -0.0384 0.0152 0.0851 0.0509 -0.0107 0.0280 -0.0156 -0.0104 21 FE2 3d2- -0.4756 -0.0679 0.1464 -0.1583 -0.3499 -0.2110 0.0665 -0.1441 0.0870 0.0036 22 FE2 3d2- 0.3800 -0.3095 -0.7233 -0.0097 1.2756 0.6198 -0.2389 0.3794 -0.2923 0.3439 23 FE2 3d1- -0.2267 -0.0621 0.0118 -0.0369 0.0296 0.0404 0.0128 -0.0055 0.0072 -0.0311 24 FE2 3d1- 0.9222 0.4219 -0.0589 0.2919 -0.1018 -0.1608 -0.1023 0.0943 -0.0781 0.1346 25 FE2 3d1- -0.5791 0.1570 0.7970 0.8111 0.7650 1.2168 0.3133 -0.1323 0.1571 0.1279 26 FE2 4f3- -0.0147 -0.0066 -0.0087 -0.0055 0.0081 0.0010 0.0103 -0.0055 -0.0221 -0.0079 27 FE2 4f2- -0.1148 -0.0971 -0.0487 -0.0933 0.0507 -0.0126 -0.0079 0.0068 -0.0148 -0.0024 28 FE2 4f1- 0.0466 0.0773 -0.0032 0.0769 0.0239 0.0225 0.0001 0.0081 -0.0026 0.0004 29 H23 1s -0.0200 1.4328 0.2465 -1.0876 0.2960 -0.0512 -0.3133 0.3674 -0.2500 -0.1517 30 H23 1s -0.7860 1.0194 -1.1051 2.6748 -0.2823 -0.1391 -0.5995 0.7381 -0.5886 0.6090 31 O1 2py 0.0623 0.0410 -0.0340 0.0594 0.2587 -0.0352 0.0994 0.0293 0.1113 0.2207 32 O1 2py -0.1861 -0.1518 0.1342 -0.2391 -0.6724 0.0892 -0.2479 -0.0444 -0.2764 -0.6430 33 O1 2py -0.3754 0.1434 0.1205 -0.2996 -0.0779 0.0328 0.3378 0.0534 0.4941 0.6790 34 O1 3d2- 0.0973 0.0754 -0.0601 0.1030 -0.0395 0.0304 0.0209 -0.0737 0.0071 0.0083 35 O1 3d1- 0.0598 0.0052 0.0370 0.0235 0.0501 0.1014 -0.0234 0.0129 0.0294 0.0012 36 O23 1s 1.1898 0.3219 -0.2762 0.2818 -0.0294 0.1988 0.6009 -0.7478 0.5419 0.1029 37 O23 1s 1.9151 0.6495 -0.4625 0.3375 -0.1187 0.4484 1.3761 -1.7288 1.2592 0.1372 38 O23 2px -0.0536 -0.3297 0.1634 -0.3501 -0.2737 0.0320 0.1657 0.0862 0.1849 -0.3000 39 O23 2px 0.4013 1.3507 -0.6082 1.1141 0.7839 -0.1069 -0.5084 -0.0656 -0.5515 0.9119 40 O23 2px 0.4843 0.1135 -0.2818 0.4335 0.0607 -0.1494 0.0225 1.1523 0.1832 -0.7998 41 O23 2py 0.0505 -0.4762 0.2631 -0.4602 0.2106 0.0119 0.1679 -0.3529 0.1268 0.0699 42 O23 2py 0.2844 2.0110 -0.9001 1.3879 -0.3870 -0.0591 -0.6312 1.1217 -0.5118 -0.1143 43 O23 2py 0.1430 0.5206 -0.0602 0.2518 0.7523 -0.1774 -0.3836 -0.1101 -0.5100 1.1136 44 O23 2pz 0.2025 0.1296 0.5369 0.1904 0.0118 0.0478 0.0619 -0.0205 0.0466 0.0741 45 O23 2pz -0.8058 -0.3764 -1.8209 -0.6603 -0.0843 -0.2783 -0.1856 0.0240 -0.1350 -0.1632 46 O23 2pz -0.5121 0.2019 0.5692 0.1047 0.8012 0.9656 0.2193 -0.1945 0.2306 1.0732 47 O23 3d2- 0.4734 -0.5986 -0.1094 0.3446 -0.1856 0.0484 0.1136 -0.0848 0.0973 -0.0377 48 O23 3d1- -0.2940 -0.0058 -0.0429 -0.0110 -0.0055 -0.0301 0.0322 -0.0156 -0.0272 0.0457 49 O23 3d0 0.0950 0.6186 -0.0472 -0.0863 -0.0558 0.0014 -0.0975 0.1187 -0.0760 -0.1218 50 O23 3d1+ -0.2387 -0.0159 -0.0619 -0.0323 -0.0620 -0.1277 -0.0558 -0.0083 0.0617 0.0287 51 O23 3d2+ -0.1633 0.4292 -0.0157 -0.0815 0.0246 0.0068 0.0072 0.0587 0.0301 -0.0172 52 N12 1s -0.0305 0.0039 0.0026 -0.0201 -0.0202 0.0165 0.0098 -0.0018 -0.0009 -0.0021 53 N12 2px 0.0541 -0.0199 0.1468 0.0785 0.1557 -0.4670 0.5257 0.4095 -0.2502 -0.1880 54 N12 2px -0.1320 0.0956 -0.2415 -0.0793 -0.0417 0.1156 0.5572 0.1456 -0.1636 -0.2255 55 N12 2py 0.0878 0.0250 -0.1195 0.0336 0.0845 -0.1505 -0.2472 -0.3523 0.2711 -0.1837 56 N12 2py -0.1586 0.0721 -0.4029 -0.1333 0.0042 -0.0598 -0.0733 -0.4765 0.3936 -0.0953 57 N12 2pz 0.0742 -0.0964 0.2868 -0.0179 -0.1266 0.5032 -0.1433 0.2998 -0.2555 0.3205 58 N12 2pz -0.1351 0.0088 -0.2333 -0.0837 -0.2278 -0.0942 -0.0130 -0.0496 -0.0343 0.4091 59 N3 2py -0.0095 0.0532 -0.2558 -0.0793 -0.1306 0.2054 0.4609 -0.0175 0.0046 0.1903 60 N3 2py 0.0295 -0.0108 -0.0734 -0.0283 0.0205 -0.2176 0.3572 -0.0371 -0.0273 0.2744 61 N45 1s -0.0287 0.0032 0.0091 -0.0207 -0.0331 -0.0074 -0.0051 0.0021 0.0019 0.0089 62 N45 2px 0.0387 -0.0771 -0.1637 -0.0456 0.2901 0.1730 -0.1126 0.5238 0.4949 -0.2041 63 N45 2px 0.0448 0.1297 0.1715 0.0235 -0.3409 -0.1605 -0.0314 0.2439 0.5307 -0.3069 64 N45 2py 0.1432 0.0461 0.0539 0.1117 0.1278 0.1237 0.1634 -0.3138 -0.2100 -0.2779 65 N45 2py -0.1340 0.1547 0.3562 0.2415 -0.0914 0.1072 0.2971 -0.4021 -0.0314 -0.2632 66 N45 2pz -0.0931 0.1363 0.1664 0.2348 0.2382 0.3242 0.2255 -0.1435 0.1933 -0.4454 67 N45 2pz 0.0166 -0.0650 -0.1888 -0.1526 -0.0647 -0.2277 0.0068 0.0422 0.0066 -0.5767 68 N6 2py 0.0379 0.0816 0.1494 0.0807 -0.2082 -0.0892 0.0679 0.0191 0.4280 0.2191 69 N6 2py -0.1018 -0.0473 0.0181 0.0868 0.2452 0.1839 0.0136 0.0645 0.2975 0.2975 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 1 FE1 2py 0.0009 -0.0053 -0.0033 -0.0091 0.0072 -0.0028 -0.0064 -0.0038 -0.0317 -0.0193 2 FE1 2py -0.0198 0.1093 0.0581 0.2090 -0.0680 0.0060 0.0003 -0.0039 0.0067 0.0108 3 FE1 2py 0.0360 -0.2044 -0.1213 -0.4806 0.1553 -0.0139 -0.0078 0.0026 -0.0418 -0.0523 4 FE1 2py -0.2216 0.8337 1.0077 2.1282 -0.9991 -0.2057 -0.0498 -0.1955 0.1774 0.4787 5 FE1 2py -0.1497 0.6207 0.1708 0.5544 -0.4353 -0.5397 0.2286 0.4677 0.1973 -0.2503 6 FE1 3d2- 0.0126 -0.0270 -0.0001 0.0266 0.0530 -0.0586 0.0021 0.0056 0.0172 -0.0018 7 FE1 3d2- -0.0655 0.1609 -0.0206 -0.1490 -0.2992 0.3572 -0.0145 -0.0437 -0.0921 0.0105 8 FE1 3d2- 0.1602 -0.4459 0.2594 -0.0530 2.2988 -2.0436 0.0009 0.2184 -0.0140 -0.1963 9 FE1 3d1- 0.0029 -0.0249 -0.0082 -0.0125 -0.0303 0.0327 0.0082 0.0175 0.0112 -0.0073 10 FE1 3d1- -0.0232 0.1541 0.0290 0.0469 0.1985 -0.1381 -0.0461 -0.0994 -0.0800 0.0306 11 FE1 3d1- 0.0044 -0.0177 -1.0608 -2.0149 -1.2189 0.9179 0.0812 0.0549 0.4358 -0.3942 12 FE1 4f3- -0.0218 -0.0077 -0.0013 0.0020 0.0019 -0.0006 0.0210 -0.0055 -0.0019 0.0018 13 FE1 4f2- 0.0109 -0.0135 -0.0027 0.0671 -0.0165 0.0024 0.0024 0.0080 -0.0106 0.0065 14 FE1 4f1- -0.0019 0.0029 0.0104 0.0471 0.0012 0.0027 -0.0047 -0.0168 0.0100 0.0105 15 FE2 2py -0.0025 0.0058 0.0109 0.0010 -0.0102 -0.0058 -0.0036 0.0002 -0.0368 -0.0013 16 FE2 2py 0.0551 -0.0807 -0.1969 -0.0072 0.0836 0.0203 0.0020 -0.0041 0.0060 -0.0107 17 FE2 2py -0.1067 0.1493 0.4466 0.0066 -0.1981 -0.0440 -0.0106 0.0058 -0.0486 0.0329 18 FE2 2py 0.4258 -0.6409 -2.0990 -0.5672 1.1432 -0.0280 0.0073 -0.1607 0.2822 -0.3867 19 FE2 2py 0.2878 -0.4643 -0.5742 -0.0894 0.4222 -0.4559 -0.0039 0.2762 -0.1731 0.3330 20 FE2 3d2- -0.0065 0.0333 -0.0276 0.0106 -0.0430 -0.0570 0.0018 0.0053 0.0114 0.0117 21 FE2 3d2- 0.0403 -0.1703 0.1644 -0.0385 0.2394 0.3489 -0.0109 -0.0407 -0.0606 -0.0666 22 FE2 3d2- -0.1500 0.3109 -0.3393 -0.0197 -2.1038 -1.9747 0.0131 0.3091 -0.1897 0.2761 23 FE2 3d1- 0.0105 -0.0122 -0.0192 -0.0030 -0.0266 -0.0200 -0.0025 -0.0103 -0.0054 -0.0160 24 FE2 3d1- -0.0638 0.1081 0.0874 -0.0057 0.1782 0.0816 0.0166 0.0620 0.0547 0.0872 25 FE2 3d1- 0.1667 -0.0861 -2.2973 -0.4047 -0.8869 -0.7132 0.0473 0.1429 -0.3844 -0.5825 26 FE2 4f3- -0.0265 -0.0085 0.0006 0.0000 -0.0002 -0.0003 -0.0200 0.0069 0.0039 -0.0015 27 FE2 4f2- -0.0065 -0.0220 0.0569 -0.0166 -0.0224 -0.0012 -0.0061 -0.0101 0.0089 0.0077 28 FE2 4f1- 0.0005 0.0006 -0.0348 0.0020 0.0067 0.0046 -0.0015 -0.0114 0.0118 -0.0070 29 H23 1s 0.0264 -0.1331 0.0384 -0.1654 0.0005 -0.6568 0.2017 0.5747 0.1958 0.1177 30 H23 1s -0.1687 0.2988 0.4380 -0.3719 -0.0491 0.8219 -0.9325 -2.4996 -0.7436 -0.4563 31 O1 2py -0.2307 -0.1254 -0.0439 0.0598 0.0443 0.0265 0.0085 0.0317 -0.0171 -0.0009 32 O1 2py 0.6135 0.3546 0.2052 -0.2833 -0.1596 0.0695 -0.0358 -0.1518 0.1189 0.0103 33 O1 2py -1.5560 -0.6183 0.4117 -0.5139 0.0198 2.2676 -0.0415 -0.2150 -0.1476 -0.0916 34 O1 3d2- 0.1205 0.0361 -0.1164 0.1581 0.0134 -0.1014 0.0095 0.0241 -0.0192 -0.0004 35 O1 3d1- 0.0013 0.0146 -0.0973 -0.0609 -0.1186 -0.0013 0.0461 -0.0142 -0.0084 0.0070 36 O23 1s 0.1318 -0.0482 -0.9822 1.3789 0.1753 0.5259 0.0662 0.0434 -0.0282 -0.0159 37 O23 1s 0.3308 -0.1119 -2.3614 3.3096 0.4103 1.0911 0.2935 0.4547 -0.0314 0.0090 38 O23 2px -0.2845 -0.0299 -0.0164 -0.0151 -0.0371 0.0257 -0.0191 -0.0551 0.0103 -0.0062 39 O23 2px 0.7805 0.0635 -0.0896 0.2446 0.1543 -0.3195 0.0505 0.1595 -0.0897 0.0110 40 O23 2px -2.1328 -0.3849 -0.3666 0.2148 0.0149 -2.0717 -0.5180 -1.2068 -0.1690 -0.1600 41 O23 2py 0.1861 0.0091 -0.0162 0.0535 0.0182 0.1315 -0.0057 -0.0337 -0.0142 -0.0105 42 O23 2py -0.5044 -0.0282 -0.0311 -0.0235 -0.0341 -0.5158 -0.0198 -0.0048 0.0789 0.0322 43 O23 2py 1.0376 0.2503 0.9656 -1.0107 0.0035 1.2289 -0.9750 -2.7119 -0.6181 -0.4358 44 O23 2pz -0.1255 0.4181 -0.1259 -0.1240 0.0914 -0.0130 0.0043 0.0067 0.0118 -0.0316 45 O23 2pz 0.3374 -1.2070 0.7689 0.7386 -0.5415 0.0451 -0.0289 -0.0236 -0.0597 0.2112 46 O23 2pz -1.3401 4.0003 0.0340 0.2511 -3.6953 -0.1579 0.1563 0.1815 0.1089 0.0794 47 O23 3d2- -0.0859 0.0127 -0.0520 0.0752 -0.0101 0.1031 0.0045 0.0051 0.0286 0.0069 48 O23 3d1- -0.0536 0.1383 0.0956 0.0839 -0.1342 -0.0080 -0.0394 0.0262 0.0126 -0.0048 49 O23 3d0 0.0151 0.0180 -0.0092 0.0085 -0.0109 0.1046 0.0095 -0.0086 0.0856 0.0175 50 O23 3d1+ -0.0180 0.0621 0.1720 0.1207 0.0623 -0.0058 0.0842 -0.0225 -0.0001 0.0020 51 O23 3d2+ -0.1441 -0.0571 -0.1385 0.1557 0.0242 -0.1896 0.0060 0.0324 -0.0379 -0.0054 52 N12 1s 0.0091 -0.0187 -0.0441 -0.0844 0.0088 -0.0272 -0.3223 -0.6095 -0.8887 0.7008 53 N12 2px 0.2438 -0.0197 -0.0982 0.0132 -0.3096 0.1410 0.5705 0.0687 -0.3549 0.0139 54 N12 2px 0.3050 0.1117 -0.2170 -0.0113 -0.9476 0.7439 -0.8721 -0.2432 0.5038 0.0661 55 N12 2py -0.1396 0.1129 -0.1366 -0.4728 0.0460 -0.1423 -0.3046 0.1300 -0.1227 -0.0094 56 N12 2py -0.2342 0.2898 0.0178 0.1032 -0.2011 0.0392 0.3612 -0.3692 0.0297 0.2220 57 N12 2pz 0.0073 -0.1565 0.1940 0.3533 0.1871 -0.0467 -0.1196 -0.3662 0.1902 0.1969 58 N12 2pz 0.0317 -0.2688 0.4495 0.9104 0.6435 -0.1277 0.0795 0.3774 -0.5004 -0.1021 59 N3 2py 0.0549 0.1658 0.0448 -0.3174 0.2738 -0.1978 0.2940 -0.1957 0.1757 0.0421 60 N3 2py 0.0741 0.1846 0.2272 0.0148 0.6943 -0.5962 -0.4206 0.3545 -0.3238 -0.0463 61 N45 1s -0.0096 0.0298 0.0696 0.0192 -0.0334 -0.0428 -0.0740 -0.4072 -0.4477 -1.2220 62 N45 2px 0.2830 0.2894 0.1051 0.0702 0.2906 0.1493 -0.4272 0.4158 -0.2702 -0.1197 63 N45 2px 0.3374 0.2436 0.2323 0.0937 0.8356 0.6848 0.6142 -0.7837 0.4833 0.0613 64 N45 2py -0.1494 -0.2074 0.5125 0.0122 -0.1210 -0.1864 0.2807 -0.0681 -0.1703 -0.0652 65 N45 2py -0.0486 -0.3720 -0.0826 -0.0212 0.2143 0.0896 -0.4222 -0.0020 0.2267 -0.1849 66 N45 2pz 0.0571 -0.0980 0.4771 0.0706 0.1119 0.0229 0.0717 0.3430 -0.3172 0.1770 67 N45 2pz 0.0469 -0.1291 1.0534 0.1294 0.4607 0.0687 -0.1169 -0.4575 0.5855 0.0352 68 N6 2py 0.2146 -0.2411 0.1987 -0.0690 -0.3350 -0.2066 -0.2880 -0.0511 0.2645 0.0071 69 N6 2py 0.2362 -0.2833 -0.1932 -0.1123 -0.6255 -0.5530 0.4252 0.1570 -0.4759 -0.0419 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0164 -0.0410 -0.0192 0.1104 -0.0017 0.4672 1.0531 -0.3780 -0.2720 2 FE1 2py 0.0006 -0.0051 -0.0030 0.0260 0.0049 0.3162 0.7243 -0.2604 -0.2040 3 FE1 2py 0.0203 -0.0409 -0.0177 0.0841 -0.0203 -0.1802 -0.4335 0.1518 0.1547 4 FE1 2py -0.0170 -0.0940 0.0617 -0.6309 0.0634 -0.3076 0.2990 -0.6259 -0.5279 5 FE1 2py -0.0768 0.2480 0.1631 -0.0943 -0.0352 1.1923 -0.3907 1.9450 -2.7415 6 FE1 3d2- 0.0005 0.0019 -0.0007 -0.0051 -0.0023 0.0008 -0.0011 0.0014 -0.0030 7 FE1 3d2- -0.0123 0.0151 0.0293 0.0390 0.0243 0.0058 0.0071 -0.0075 0.0140 8 FE1 3d2- 0.2709 -0.6538 -1.3683 0.0337 -0.4761 -0.3469 -0.0286 -0.4305 0.6337 9 FE1 3d1- 0.0019 0.0001 0.0042 -0.0029 0.0016 -0.0011 0.0009 0.0045 -0.0019 10 FE1 3d1- -0.0166 0.0120 -0.0655 0.0241 -0.0166 0.0196 0.0004 -0.0211 0.0195 11 FE1 3d1- 0.0878 -0.0177 1.1534 0.6952 0.2220 -0.1513 -0.1039 -0.3029 0.6274 12 FE1 4f3- -0.0169 -0.0075 0.0001 -0.0004 0.0002 0.0000 0.0005 0.0001 0.0014 13 FE1 4f2- -0.0029 0.0066 -0.0084 -0.0046 0.0013 -0.0024 0.0035 -0.0026 0.0035 14 FE1 4f1- -0.0023 0.0013 0.0095 0.0025 0.0006 -0.0035 0.0006 -0.0012 -0.0002 15 FE2 2py 0.0098 -0.0304 0.0139 -0.0567 -0.1017 0.9932 -0.5478 -0.4593 0.2154 16 FE2 2py 0.0038 -0.0070 0.0050 -0.0180 -0.0267 0.6788 -0.3802 -0.3202 0.1640 17 FE2 2py 0.0042 -0.0255 0.0060 -0.0282 -0.0733 -0.3983 0.2338 0.1948 -0.1302 18 FE2 2py 0.1162 -0.2030 -0.0075 0.2796 0.5451 -0.0757 -0.4098 -0.7143 0.3738 19 FE2 2py 0.0732 0.0143 -0.1308 0.1250 0.2535 0.6469 0.9246 1.4063 3.1039 20 FE2 3d2- 0.0018 -0.0009 0.0026 0.0055 0.0030 -0.0010 0.0015 -0.0003 0.0046 21 FE2 3d2- -0.0181 0.0244 -0.0313 -0.0437 -0.0101 0.0158 -0.0026 0.0033 -0.0231 22 FE2 3d2- 0.2577 -0.6181 1.2061 0.4324 -0.5301 -0.3234 -0.1790 -0.3562 -0.7335 23 FE2 3d1- -0.0031 0.0043 0.0053 -0.0001 -0.0066 0.0013 0.0012 -0.0022 -0.0058 24 FE2 3d1- 0.0183 -0.0259 -0.0686 -0.0042 0.0456 -0.0188 -0.0107 0.0105 0.0348 25 FE2 3d1- 0.0780 -0.0410 1.1106 0.6677 0.2962 0.1184 -0.0287 0.1162 0.6632 26 FE2 4f3- -0.0193 -0.0077 -0.0011 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0006 27 FE2 4f2- -0.0002 -0.0067 -0.0074 -0.0015 -0.0021 0.0002 0.0033 0.0014 0.0030 28 FE2 4f1- -0.0008 0.0008 -0.0063 -0.0021 0.0000 -0.0010 -0.0027 -0.0012 0.0007 29 H23 1s -0.1916 0.6136 -0.0050 0.0789 -0.1912 -0.0014 0.0209 0.0682 0.0506 30 H23 1s 1.1349 -3.4366 0.0088 -0.4631 0.9833 -0.9315 -0.3902 -1.3330 -0.3569 31 O1 2py -0.0008 0.0113 -0.0037 -0.0070 0.0083 -0.0121 -0.0024 -0.0236 0.0012 32 O1 2py 0.0344 -0.0077 0.0191 0.0368 -0.0462 0.0802 0.0180 0.1696 0.0020 33 O1 2py -0.5419 0.0743 0.0357 -0.2519 0.4660 -0.4867 -0.1381 -0.9194 -0.0750 34 O1 3d2- 0.0208 0.0175 -0.0017 -0.0044 0.0065 0.0164 0.0051 0.0122 0.0005 35 O1 3d1- 0.0047 -0.0021 0.0462 0.0122 0.0002 0.0019 -0.0099 -0.0021 -0.0005 36 O23 1s -0.1541 0.3936 0.0287 -0.1564 0.3312 0.2011 0.0627 0.2085 0.0373 37 O23 1s -0.5969 1.6099 0.0906 -0.4209 0.8613 0.7807 0.2639 0.7330 0.1464 38 O23 2px -0.0011 -0.0023 0.0053 0.0098 -0.0153 0.0356 0.0097 0.0140 -0.0030 39 O23 2px 0.1283 -0.1170 -0.0238 -0.0883 0.1399 -0.1868 -0.0545 -0.1996 -0.0118 40 O23 2px 0.0655 -2.6136 -0.0366 0.0772 -0.1031 -0.8690 -0.3204 -1.3247 -0.2509 41 O23 2py -0.0141 0.0226 0.0000 0.0036 -0.0111 0.0381 0.0129 -0.0226 -0.0024 42 O23 2py 0.0972 -0.3334 0.0060 -0.0738 0.1647 -0.1628 -0.0605 -0.0042 -0.0114 43 O23 2py 1.5002 -3.2323 -0.0397 -0.4385 0.6297 -2.4916 -0.8321 -4.1564 -0.6386 44 O23 2pz 0.0028 0.0096 -0.0450 0.0541 0.0323 0.0012 -0.0037 -0.0015 0.0079 45 O23 2pz -0.0241 -0.0327 0.2709 -0.4355 -0.2441 -0.0440 0.1485 0.0231 -0.0808 46 O23 2pz -0.0734 0.3142 1.0846 1.3618 0.5033 0.1299 -0.4720 0.1390 -2.7266 47 O23 3d2- -0.0222 -0.0071 0.0017 -0.0013 0.0095 0.0066 0.0014 0.0193 0.0031 48 O23 3d1- -0.0097 0.0166 0.0099 -0.0031 -0.0044 0.0045 -0.0149 0.0021 -0.0453 49 O23 3d0 -0.0220 0.0575 0.0067 -0.0125 0.0260 -0.0006 0.0001 -0.0044 0.0010 50 O23 3d1+ 0.0006 0.0107 -0.0458 -0.0158 -0.0069 0.0003 0.0040 0.0042 -0.0236 51 O23 3d2+ -0.0414 -0.0116 -0.0014 -0.0022 0.0060 0.0156 0.0051 0.0038 0.0006 52 N12 1s -0.3014 0.4930 -0.1513 -0.1226 -0.0075 0.0756 -0.0379 0.1510 -0.2498 53 N12 2px -0.4253 -0.2196 -0.3770 0.0225 -0.0569 -0.0216 -0.0035 -0.0143 -0.0067 54 N12 2px 0.7059 0.5104 1.1619 -0.0409 0.2303 0.0374 0.0721 -0.0475 0.0719 55 N12 2py 0.2329 0.1526 0.0165 -0.5242 0.1556 0.0580 0.0300 0.0671 -0.1091 56 N12 2py -0.4639 -0.2040 -0.1011 1.1039 -0.3384 -0.3822 -0.0142 -0.5854 0.5345 57 N12 2pz -0.0710 0.1263 0.2714 0.5315 -0.1424 0.0521 -0.0313 0.0775 -0.0516 58 N12 2pz 0.0890 -0.2536 -0.8993 -1.3452 0.2320 -0.3108 0.2071 -0.5144 0.3726 59 N3 2py -0.2823 -0.0609 0.3453 -0.2600 0.1390 0.0479 0.0233 0.0473 -0.0322 60 N3 2py 0.5099 0.0606 -1.0889 0.5545 -0.3941 -0.2270 -0.0823 -0.2605 0.1654 61 N45 1s -0.2168 0.4462 0.1547 0.0648 0.0488 0.0144 0.0631 0.0891 0.2511 62 N45 2px -0.4640 -0.2209 0.3244 0.0715 -0.0688 -0.0244 -0.0129 -0.0208 -0.0038 63 N45 2px 0.7503 0.5401 -1.0311 -0.2642 0.2693 0.1077 -0.0240 0.0012 -0.0747 64 N45 2py 0.2802 0.1691 0.0162 0.1708 0.4833 0.0511 -0.0069 0.0235 0.0877 65 N45 2py -0.5400 -0.2376 0.0328 -0.3707 -1.0668 -0.2734 -0.1558 -0.4142 -0.5801 66 N45 2pz 0.0849 -0.0887 0.2781 0.2312 0.4900 -0.0301 -0.0679 -0.0882 -0.0899 67 N45 2pz -0.1504 0.1564 -0.8986 -0.6760 -1.0868 0.1541 0.3653 0.5127 0.5212 68 N6 2py -0.3065 -0.0352 -0.2772 0.0423 0.3463 0.0506 0.0053 0.0314 0.0498 69 N6 2py 0.5714 -0.0198 0.9125 0.0076 -0.8512 -0.2368 -0.0515 -0.2092 -0.2319 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1115 2.3311 0.4584 0.9306 1.8291 3.6567 0.0627 0.0314 0.0624 0.0307 2px 2.0892 2.1889 0.0000 0.0000 1.5220 3.6267 0.6054 0.3503 0.5663 1.1419 2pz 2.2634 2.4351 0.0000 0.0000 1.6113 3.2573 1.2622 1.5721 1.1548 0.5753 3d0 1.9613 1.6703 0.0000 0.0000 0.0050 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1195 0.8135 0.0000 0.0000 0.0035 0.0066 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0484 1.1112 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0927 2.1725 0.0000 0.0000 1.9094 3.2310 1.8292 -0.0149 1.7369 -0.0173 3d2- 1.0351 1.1461 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1290 1.2027 0.0000 0.0000 0.0032 0.0069 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8653 15.0859 0.4584 0.9306 6.8941 13.8164 3.7595 1.9389 3.5203 1.7306 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.16581044 0.00000000 -2.10922825 Total nuclear -0.00113384 0.00000000 0.19842123 Total 0.16467661 0.00000000 -1.91080702 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00195206) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -213.25163696 0.00000000 1.73784311 -214.22308394 0.00000000 -453.46812865 Total nuclear 184.04612900 0.00000000 -0.00000762 184.03777158 0.00000000 456.79914620 Total -29.20550796 0.00000000 1.73783549 -30.18531235 0.00000000 3.33101755 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00195206) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 120.59396933 0.00000000 2.60676467 119.13679887 0.00000000 -239.73076820 Total nuclear -136.37232989 0.00000000 -0.00001144 -136.38486602 0.00000000 272.75719591 Total -15.77836056 0.00000000 2.60675323 -17.24806715 0.00000000 33.02642771 ******************************************************************************** CASPT2 MULTISTATE COUPLINGS SECTION -------------------------------------------------------------------------------- HCOUP: The contributions to the Hamiltonian coupling elements, by case and by symmetry label. VJTU 0.00000199 -0.00000273 -0.00000074 VJTIP 0.00000280 0.00000073 0.00000353 VJTIM 0.00000202 -0.00000177 0.00000025 ATVX -0.00000929 -0.00000208 -0.00001137 AIVX -0.00000578 -0.00000162 -0.00000739 VJAIP -0.00000471 0.00000135 -0.00000336 VJAIM -0.00000424 0.00000107 -0.00000317 BVATP -0.00000031 -0.00000024 -0.00000054 BVATM -0.00000011 -0.00000100 -0.00000111 BJATP 0.00000300 -0.00000073 0.00000227 BJATM 0.00000213 -0.00000057 0.00000157 BJAIP 0.00000000 0.00000000 0.00000000 BJAIM 0.00000000 0.00000000 0.00000000 Summed: -0.00001249 -0.00000759 -0.00002008 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations13348.0715833.16 Properties 651.64 711.15 Gradients 478.80 482.38 Total time34097.1643786.51 ******************************************************************************** MULTI-STATE CASPT2 SECTION Output diagonal energies have been shifted. Add -305. Effective Hamiltonian matrix (Asymmetric): -0.09651928 -0.00002008 -0.00001738 -0.01091956 1 2 1 -0.09651928 -0.00002008 2 -0.00001738 -0.01091956 Effective Hamiltonian matrix (Symmetric): 1 2 3 -0.09651928 2 -0.00001873 -0.01091956 Energies and eigenvectors: -305.09651928 -305.01091955 0.99999998 -0.00021882 0.00021882 0.99999998 THE ORIGINAL CI ARRAYS ARE NOW MIXED AS LINEAR COMBINATIONS, GIVEN BY THE EIGENVECTORS. A NEW JOBIPH FILE NAMED 'JOBMIX' IS PREPARED. ******************************************************************************** The CI coefficients for the MIXED state nr. 1 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3010 u220du 2ud0 -0.102318 0.010469 3017 u220du d20u 0.126618 0.016032 3019 u220du dudu 0.221903 0.049241 3020 u220du uddu 0.161030 0.025931 3022 u220du d02u -0.120629 0.014551 3025 u220du u20d 0.064524 0.004163 3027 u220du duud 0.158947 0.025264 3028 u220du udud 0.072541 0.005262 3030 u220du uudd 0.084369 0.007118 3031 u220du u02d -0.061482 0.003780 3040 u220du 0ud2 0.097889 0.009582 3115 u2dudu 2ud0 0.081086 0.006575 3122 u2dudu d20u -0.100453 0.010091 3124 u2dudu dudu -0.175969 0.030965 3125 u2dudu uddu -0.127715 0.016311 3127 u2dudu d02u 0.095694 0.009157 3130 u2dudu u20d -0.051198 0.002621 3132 u2dudu duud -0.126067 0.015893 3133 u2dudu udud -0.057525 0.003309 3135 u2dudu uudd -0.066922 0.004479 3145 u2dudu 0ud2 -0.077602 0.006022 3299 u2uddu dudu 0.056345 0.003175 3395 u202du 2ud0 0.100151 0.010030 3402 u202du d20u -0.124022 0.015382 3404 u202du dudu -0.217323 0.047229 3405 u202du uddu -0.157715 0.024874 3407 u202du d02u 0.118166 0.013963 3410 u202du u20d -0.063208 0.003995 3412 u202du duud -0.155679 0.024236 3413 u202du udud -0.071043 0.005047 3415 u202du uudd -0.082644 0.006830 3416 u202du u02d 0.060233 0.003628 3425 u202du 0ud2 -0.095858 0.009189 4968 u220ud 2ud0 0.059071 0.003489 4978 u220ud d20u -0.073027 0.005333 4980 u220ud dudu -0.127993 0.016382 4981 u220ud uddu -0.092919 0.008634 4982 u220uu dddu -0.134042 0.017967 4984 u220ud d02u 0.069574 0.004840 4989 u220uu d20d -0.063306 0.004008 4991 u220ud duud -0.091697 0.008408 4993 u220uu ddud -0.058236 0.003391 4997 u220uu dudd -0.095844 0.009186 4998 u220uu uddd -0.076520 0.005855 5001 u220uu d02d 0.060307 0.003637 5013 u220ud 0ud2 -0.056513 0.003194 5131 u2duud d20u 0.058105 0.003376 5133 u2duud dudu 0.101788 0.010361 5134 u2duud uddu 0.073905 0.005462 5135 u2duuu dddu 0.106394 0.011320 5137 u2duud d02u -0.055350 0.003064 5142 u2duuu d20d 0.050242 0.002524 5144 u2duud duud 0.072937 0.005320 5150 u2duuu dudd 0.076035 0.005781 5151 u2duuu uddd 0.060732 0.003688 5529 u202ud 2ud0 -0.057820 0.003343 5539 u202ud d20u 0.071531 0.005117 5541 u202ud dudu 0.125353 0.015713 5542 u202ud uddu 0.091008 0.008282 5543 u202uu dddu 0.131284 0.017235 5545 u202ud d02u -0.068154 0.004645 5550 u202uu d20d 0.062004 0.003845 5552 u202ud duud 0.089813 0.008066 5554 u202uu ddud 0.057034 0.003253 5558 u202uu dudd 0.093857 0.008809 5559 u202uu uddd 0.074948 0.005617 5562 u202uu d02d -0.059072 0.003489 5574 u202ud 0ud2 0.055341 0.003063 5937 u2uudd 2ud0 -0.067927 0.004614 5938 u2uudu 2dd0 0.056227 0.003161 5947 u2uudd d20u 0.084071 0.007068 5949 u2uudd dudu 0.147336 0.021708 5950 u2uudd uddu 0.106975 0.011444 5951 u2uudu dddu 0.154219 0.023783 5953 u2uudd d02u -0.080102 0.006416 5958 u2uudu d20d 0.072768 0.005295 5960 u2uudd duud 0.105542 0.011139 5962 u2uudu ddud 0.066866 0.004471 5965 u2uudd uudd 0.056059 0.003143 5966 u2uudu dudd 0.110211 0.012146 5967 u2uudu uddd 0.087932 0.007732 5970 u2uudu d02d -0.069326 0.004806 5982 u2uudd 0ud2 0.065006 0.004226 5983 u2uudu 0dd2 -0.053801 0.002895 11497 u2uuud dddu -0.119440 0.014266 11499 u2uuud d20d -0.056456 0.003187 11500 u2uuud ddud -0.052009 0.002705 11502 u2uuud dudd -0.085427 0.007298 11503 u2uuud uddd -0.068312 0.004667 11504 u2uuuu dddd -0.099901 0.009980 11506 u2uuud d02d 0.053787 0.002893 The CI coefficients for the MIXED state nr. 2 ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 1673 u22020 2200 -0.057168 0.003268 1676 u22020 2du0 -0.113306 0.012838 1680 u22020 2ud0 -0.051439 0.002646 1685 u22020 ud20 -0.061905 0.003832 1701 u22020 u20d 0.171982 0.029578 1705 u22020 udud 0.396233 0.157001 1707 u22020 uudd 0.086438 0.007471 1708 u22020 u02d -0.163519 0.026738 1713 u22020 ud02 0.059565 0.003548 1716 u22020 0du2 0.108272 0.011723 1719 u22020 0022 -0.051846 0.002688 1829 u2du20 2du0 0.089701 0.008046 1854 u2du20 u20d -0.136335 0.018587 1858 u2du20 udud -0.314036 0.098619 1860 u2du20 uudd -0.068441 0.004684 1861 u2du20 u02d 0.129626 0.016803 1869 u2du20 0du2 -0.085787 0.007359 2113 u2ud20 udud 0.100827 0.010166 2234 u20220 2200 0.055849 0.003119 2237 u20220 2du0 0.110697 0.012254 2241 u20220 2ud0 0.050251 0.002525 2246 u20220 ud20 0.060457 0.003655 2262 u20220 u20d -0.168206 0.028293 2266 u20220 udud -0.387550 0.150195 2268 u20220 uudd -0.084540 0.007147 2269 u20220 u02d 0.159982 0.025594 2274 u20220 ud02 -0.058248 0.003393 2277 u20220 0du2 -0.105878 0.011210 2280 u20220 0022 0.050715 0.002572 3009 u220du d2u0 0.110203 0.012145 3011 u220du u2d0 -0.063584 0.004043 3114 u2dudu d2u0 -0.087305 0.007622 3116 u2dudu u2d0 0.050374 0.002538 3394 u202du d2u0 -0.107829 0.011627 3396 u202du u2d0 0.062217 0.003871 4494 u2uu20 2dd0 0.083298 0.006939 4501 u2uu20 d20d 0.107896 0.011641 4502 u2uu20 ddud 0.240806 0.057988 4505 u2uu20 dudd 0.062778 0.003941 4506 u2uu20 uddd 0.207968 0.043251 4508 u2uu20 d02d -0.102589 0.010524 4512 u2uu20 0dd2 -0.079644 0.006343 4967 u220ud d2u0 -0.063490 0.004031 4971 u220uu d2d0 0.051897 0.002693 5120 u2duud d2u0 0.050465 0.002547 5528 u202ud d2u0 0.062161 0.003864 5532 u202uu d2d0 -0.050829 0.002584 5936 u2uudd d2u0 0.073094 0.005343 5940 u2uudu d2d0 -0.059691 0.003563 6979 u22002 udud -0.052661 0.002773 7540 u20202 udud 0.051927 0.002696 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 433.75 14.00 1518.12 6.00 650.62 11 JOBMIX 643.46 0.00 0.00 32.00 725.71 15 JOBIPH 643.46 36.00 1296.36 0.00 0.00 16 MOLONE 1760.80 12.00 1372.38 51.00 3935.30 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 17029.00 4359184.84 0.00 0.00 50 LUSCR1 371133.66 17276.0023409338.91 8184.0010766122.86 60 LUSCR2 22974.69 3672.00 796575.30 126.00 21524.07 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 12192.00 752558.75 9468.00 521295.59 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 50288.0029323797.34 17899.0011316094.77 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 16 2892.30 0.08 SIGMA1 39034 298.63 0.01 CNTRCT 780 1885.27 0.06 SBDIAG 2 10740.22 0.31 PCG 2 713.65 0.02 SIGMA 24 14389.89 0.42 DIADNS 52 733.21 0.02 TRDNS2O 2 411.39 0.01 MKTG3 2 743.93 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 34097.64 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Wed Jan 8 19:00:13 CET 2003 /rc= 0 --- --- Stop Module: automolcas at Wed Jan 8 19:00:13 CET 2003 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe12/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe32 Taches=automolcas CurrDir=/home/yannick/calculs/Fe32 WorkDir=/work1/yannick/Fe32/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe32/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe32/molcas/Fe32.returncode --- Start Module: automolcas at Mon Dec 30 00:42:37 CET 2002 Input File: /home/yannick/calculs/Fe32/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link RELAX /work1/yannick/Fe32/molcas/Fe32.Relax Making symbolic link ONEREL /work1/yannick/Fe32/molcas/Fe32.OneRel Making symbolic link COMREL /work1/yannick/Fe32/molcas/Fe32.ComRel Making symbolic link BASINT /work1/yannick/Fe32/molcas/Fe32.BasInt Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link SYMINFO /work1/yannick/Fe32/molcas/Fe32.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe32/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe32/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe32/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe32/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe32/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe32/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe32/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe32/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe32/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe32/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe32/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe32/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Making symbolic link returncode /work1/yannick/Fe32/molcas/Fe32.returncode --- Start Module: seward at Mon Dec 30 00:42:37 CET 2002 Input File: yannick.temp_interpret.2144 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 00:42:37 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H23 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H23 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H23 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H23 5.444795 5.444795 8.487148 0.000000 5 H23 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N12 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N3 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 12 N45 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 13 N45 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 14 N6 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.960609 5.765740 0.000000 10 N12 5.765740 7.960609 5.847568 0.000000 11 N3 5.765651 5.765651 5.847684 5.847684 0.000000 12 N45 7.960609 5.765740 9.599808 11.240568 11.240628 0.000000 13 N45 5.765740 7.960609 11.240568 9.599808 11.240628 5.847568 14 N6 5.765651 5.765651 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H23 2.881262 2.881262 4.491206 0.000000 5 H23 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N12 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N3 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 12 N45 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 13 N45 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 14 N6 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.212573 3.051098 0.000000 10 N12 3.051098 4.212573 3.094400 0.000000 11 N3 3.051051 3.051051 3.094461 3.094461 0.000000 12 N45 4.212573 3.051098 5.080000 5.948253 5.948285 0.000000 13 N45 3.051098 4.212573 5.948253 5.080000 5.948285 3.094400 14 N6 3.051051 3.051051 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992974 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.78 0.02 ONEEL_ 11 129.18 0.04 M1INT 336 0.14 0.00 DRV2EL 1 2678.69 0.77 SORT2 1 604.96 0.17 - - - - - - - - - - - - - - - - - - - - - - - - Total 3475.99 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357582.00 5718471.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2678.68 k2 2.94 Seward 3475.99 Communication 0.00 Elapsed times: 1 k4 3813.28 k2 3.03 Seward 25126.74 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Mon Dec 30 01:24:31 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link RELAX /work1/yannick/Fe32/molcas/Fe32.Relax Making symbolic link EXTRACT /work1/yannick/Fe32/molcas/Fe32.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe32/molcas/Fe32.JobIph Making symbolic link VBWFN /work1/yannick/Fe32/molcas/Fe32.VbWfn Making symbolic link TRAINT /work1/yannick/Fe32/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe32/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe32/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe32/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe32/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe32/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe32/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe32/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe32/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe32/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe32/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe32/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe32/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe32/molcas/Fe32.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe32/molcas/Fe32.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe32/molcas/Fe32.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe32/molcas/Fe32.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe32/molcas/Fe32.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe32/molcas/Fe32.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe32/molcas/Fe32.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe32/molcas/Fe32.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe32/molcas/Fe32.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe32/molcas/Fe32.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe32/molcas/Fe32.GV.off Making symbolic link GV1.off /work1/yannick/Fe32/molcas/Fe32.GV1.off Existing file returncode --- Start Module: rasscf at Mon Dec 30 01:24:33 CET 2002 Input File: yannick.temp_interpret.26011 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 01:24:33 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Dec 30 00:42:43 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 9880 Number of determinants 12592 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU No convergence in the CI section: MAXJT will be increased to 52 1 30 9 1 -303.62672458 0.00E+00 2 63 2 0.11E+00 0.28E-01 0.92 0.00 SX NO 14.54 No convergence in the CI section: MAXJT will be increased to 54 2 52 6 1 -303.62380786 0.29E-02 2 63 2 -0.90E-01 0.94E-02 0.92 0.25 SX NO 7.74 3 1 6 1 -303.62669215 -0.29E-02 2 63 2 -0.17E-01 0.35E-02 0.92 1.25 QN YES 6.47 4 1 6 1 -303.62684187 -0.15E-03 2 63 2 0.90E-03 -0.11E-02 0.92 1.03 QN YES 6.25 5 1 5 1 -303.62684720 -0.53E-05 2 63 2 0.71E-03 -0.92E-03 0.92 1.81 LS YES 6.33 6 14 5 1 -303.62684887 -0.17E-05 2 63 2 0.56E-03 0.56E-02 0.92 1.00 QN YES 6.66 7 9 5 1 -303.62684980 -0.93E-06 5 37 2 0.11E-03 0.77E-02 0.92 1.33 QN YES 6.64 8 13 5 1 -303.62685009 -0.28E-06 2 63 2 -0.14E-03 0.81E-02 0.92 1.39 QN YES 6.76 9 17 4 1 -303.62685019 -0.10E-06 2 65 2 0.69E-04 0.70E-02 0.92 1.30 QN YES 6.88 10 21 4 1 -303.62685023 -0.41E-07 15 49 1 0.26E-04 -0.89E-02 0.92 1.41 QN YES 7.01 11 29 4 1 -303.62685026 -0.33E-07 2 63 2 0.47E-04 -0.63E-02 0.92 1.30 QN YES 7.21 12 25 4 1 -303.62685028 -0.19E-07 2 63 2 0.47E-04 -0.39E-02 0.92 1.37 QN YES 7.06 13 26 4 1 -303.62685030 -0.12E-07 14 22 1 0.14E-04 -0.15E-02 0.92 1.28 QN YES 7.34 14 19 4 1 -303.62685030 -0.66E-08 5 102 1 -0.15E-04 0.38E-03 0.92 1.33 QN YES 6.56 15 18 4 1 -303.62685031 -0.56E-08 2 63 2 -0.21E-04 -0.77E-03 0.92 1.28 QN YES 7.15 16 22 4 1 -303.62685031 -0.43E-08 2 65 2 0.14E-04 -0.14E-02 0.92 1.30 QN YES 6.50 17 26 4 1 -303.62685031 -0.32E-08 6 37 2 0.60E-05 -0.15E-02 0.92 1.28 QN YES 6.96 18 27 4 1 -303.62685032 -0.19E-08 2 63 2 0.88E-05 -0.97E-03 0.92 1.26 QN YES 8.17 19 25 3 1 -303.62685032 -0.86E-09 2 63 2 0.65E-05 0.37E-03 0.92 1.19 QN YES 8.54 20 17 3 1 -303.62685032 -0.27E-09 2 63 2 0.22E-05 0.13E-03 0.92 1.19 QN YES 8.23 21 9 3 1 -303.62685032 -0.83E-10 15 49 1 -0.95E-06 -0.68E-04 0.92 1.14 QN YES 7.97 Convergence after 21 iterations 22 5 3 1 -303.62685032 -0.19E-10 5 102 1 -0.11E-05 -0.68E-04 0.92 1.14 QN YES 7.85 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.626850 conf/sym 111111 2222 Coeff Weight 366 22u200 2uu0 0.11689 0.01366 372 22u200 u20u 0.11810 0.01395 375 22u200 duuu 0.08155 0.00665 379 22u200 u02u -0.11427 0.01306 384 22u200 0uu2 -0.11511 0.01325 454 22udu0 2uu0 -0.08369 0.00700 460 22udu0 u20u -0.08450 0.00714 463 22udu0 duuu -0.05910 0.00349 467 22udu0 u02u 0.08173 0.00668 472 22udu0 0uu2 0.08240 0.00679 784 22u020 2uu0 -0.12122 0.01470 790 22u020 u20u -0.12247 0.01500 793 22u020 duuu -0.08452 0.00714 797 22u020 u02u 0.11843 0.01403 802 22u020 0uu2 0.11930 0.01423 1317 u2d20u 2uu0 0.08146 0.00664 1321 u2d20u u20u 0.08223 0.00676 1323 u2d20u duuu 0.05750 0.00331 1327 u2d20u u02u -0.07960 0.00634 1332 u2d20u 0uu2 -0.08024 0.00644 1541 u2uddu 2uu0 -0.06810 0.00464 1545 u2uddu u20u -0.06879 0.00473 1551 u2uddu u02u 0.06657 0.00443 1556 u2uddu 0uu2 0.06706 0.00450 1733 u2d02u 2uu0 -0.08444 0.00713 1737 u2d02u u20u -0.08523 0.00726 1739 u2d02u duuu -0.05958 0.00355 1743 u2d02u u02u 0.08246 0.00680 1748 u2d02u 0uu2 0.08312 0.00691 2025 22uuu0 2200 0.12107 0.01466 2035 22uuu0 2020 -0.11707 0.01371 2047 22uuu0 uddu -0.10686 0.01142 2057 22uuu0 duud -0.10661 0.01136 2067 22uuu0 0202 -0.11915 0.01420 2072 22uuu0 0022 0.11528 0.01329 2749 u2u20u 2200 0.11790 0.01390 2756 u2u20u 2020 -0.11407 0.01301 2773 u2u20u uddu -0.10408 0.01083 2783 u2u20u duud -0.10385 0.01078 2793 u2u20u 0202 -0.11610 0.01348 2800 u2u20u 0022 0.11239 0.01263 3113 u2duuu 2200 -0.08433 0.00711 3114 u2duud 2uu0 0.06801 0.00463 3120 u2duuu 2020 0.08159 0.00666 3127 u2duud u20u 0.06871 0.00472 3137 u2duuu uddu 0.07439 0.00553 3139 u2duud u02u -0.06649 0.00442 3147 u2duuu duud 0.07436 0.00553 3157 u2duuu 0202 0.08302 0.00689 3160 u2duud 0uu2 -0.06697 0.00449 3164 u2duuu 0022 -0.08037 0.00646 3374 u2udud 2uu0 -0.07851 0.00616 3387 u2udud u20u -0.07933 0.00629 3390 u2udud duuu -0.05478 0.00300 3399 u2udud u02u 0.07673 0.00589 3420 u2udud 0uu2 0.07730 0.00598 3946 u2uudd 2uu0 0.05559 0.00309 3959 u2uudd u20u 0.05616 0.00315 3971 u2uudd u02u -0.05434 0.00295 3992 u2uudd 0uu2 -0.05474 0.00300 4153 u2u02u 2200 -0.12226 0.01495 4160 u2u02u 2020 0.11823 0.01398 4177 u2u02u uddu 0.10787 0.01164 4187 u2u02u duud 0.10763 0.01158 4197 u2u02u 0202 0.12032 0.01448 4204 u2u02u 0022 -0.11641 0.01355 5233 02u202 2uu0 0.11474 0.01317 5237 02u202 u20u 0.11593 0.01344 5239 02u202 duuu 0.08008 0.00641 5244 02u202 u02u -0.11222 0.01259 5251 02u202 0uu2 -0.11305 0.01278 5541 02udu2 2uu0 -0.08213 0.00674 5545 02udu2 u20u -0.08291 0.00687 5547 02udu2 duuu -0.05800 0.00336 5552 02udu2 u02u 0.08024 0.00644 5559 02udu2 0uu2 0.08089 0.00654 6179 02u022 2uu0 -0.11892 0.01414 6183 02u022 u20u -0.12014 0.01443 6185 02u022 duuu -0.08294 0.00688 6190 02u022 u02u 0.11624 0.01351 6197 02u022 0uu2 0.11709 0.01371 6887 u2uuuu 2dd0 -0.11565 0.01337 6908 u2uuuu d20d -0.11658 0.01359 6920 u2uuuu d02d 0.11280 0.01272 6933 u2uuuu 0dd2 0.11387 0.01297 7663 02uuu2 2200 0.11877 0.01411 7668 02uuu2 2020 -0.11491 0.01320 7678 02uuu2 uddu -0.10488 0.01100 7688 02uuu2 duud -0.10464 0.01095 7700 02uuu2 0202 -0.11695 0.01368 7710 02uuu2 0022 0.11321 0.01282 Natural orbitals and occupation numbers for root 1 sym 1: 1.009800 1.999849 1.000107 0.981232 1.018793 0.990219 sym 2: 1.008109 1.017352 0.982649 0.991892 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 9880 Number of determinants 12592 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.62685032 RASSCF energy -303.62685032 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients -0.504E-04 Max non-diagonal density matrix element -0.678E-04 Maximum BLB matrix element -0.107E-05 (orbital pair 5, 102 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.62685032 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8398 -4.5246 -3.2663 -3.2618 -2.9751 -2.9731 -1.5556 -1.5375 -0.9756 -0.9120 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0008 0.4299 -0.0003 -0.0002 -0.0002 -0.0016 0.0184 0.0025 -0.0304 -0.0032 2 FE1 1s -0.0013 0.7566 -0.0001 -0.0004 -0.0011 -0.0038 0.0384 0.0051 -0.0643 -0.0067 3 FE1 1s -0.0011 0.5149 -0.0022 -0.0003 0.0020 0.0013 0.0274 0.0035 -0.0516 -0.0043 4 FE1 1s 0.0027 0.0299 0.0088 -0.0018 -0.0038 -0.0084 -0.0632 -0.0068 0.0579 -0.0068 5 FE1 1s -0.0068 -0.0189 0.0361 0.0034 0.0031 0.0065 0.0123 0.0124 -0.0757 -0.0062 6 FE1 1s 0.0000 0.0006 0.0043 0.0001 -0.0011 -0.0014 0.0039 0.0017 0.0053 0.0008 7 FE1 2px 0.0000 0.0005 0.0002 -0.0003 -0.0892 0.0656 0.0006 -0.0044 -0.0007 0.0052 8 FE1 2px 0.0002 0.0033 0.0015 -0.0018 -0.5902 0.4341 0.0041 -0.0303 -0.0051 0.0364 9 FE1 2px 0.0001 0.0013 0.0008 -0.0004 -0.3190 0.2356 0.0015 -0.0109 -0.0020 0.0167 10 FE1 2px -0.0004 -0.0018 -0.0005 -0.0040 -0.0051 0.0048 -0.0014 0.0138 0.0042 0.0029 11 FE1 2px -0.0004 0.0024 0.0004 -0.0012 0.0001 -0.0015 0.0015 -0.0026 -0.0034 -0.0114 12 FE1 2pz 0.0000 -0.0004 -0.0010 0.0001 -0.0653 -0.0884 -0.0050 -0.0006 0.0073 0.0007 13 FE1 2pz -0.0002 -0.0029 -0.0065 0.0009 -0.4324 -0.5854 -0.0350 -0.0043 0.0514 0.0049 14 FE1 2pz -0.0001 -0.0009 -0.0038 0.0006 -0.2380 -0.3232 -0.0145 -0.0016 0.0219 0.0018 15 FE1 2pz -0.0009 -0.0070 -0.0136 0.0006 -0.0013 -0.0001 0.0144 0.0004 -0.0056 0.0044 16 FE1 2pz 0.0007 0.0031 -0.0113 -0.0005 0.0017 0.0016 -0.0072 -0.0042 0.0209 0.0031 17 FE1 3d0 0.0027 0.0322 0.0069 -0.0048 0.0052 -0.0230 -0.0074 0.0278 0.0618 -0.1219 18 FE1 3d0 0.0012 0.0178 0.0063 -0.0019 0.0017 -0.0104 -0.0020 0.0115 0.0255 -0.0486 19 FE1 3d0 0.0019 0.0053 -0.0009 -0.0009 -0.0041 -0.0081 0.0015 -0.0006 0.0147 -0.0032 20 FE1 3d1+ -0.0001 -0.0010 -0.0002 0.0001 -0.0001 0.0011 0.0020 -0.0134 -0.0088 0.0434 21 FE1 3d1+ 0.0000 0.0000 0.0001 0.0009 -0.0006 0.0009 0.0015 -0.0098 -0.0047 0.0169 22 FE1 3d1+ 0.0012 0.0038 0.0001 0.0006 0.0001 -0.0024 -0.0018 0.0048 -0.0042 -0.0205 23 FE1 3d2+ 0.0000 -0.0010 -0.0001 0.0003 0.0001 0.0003 -0.0012 0.0078 0.0041 -0.0109 24 FE1 3d2+ -0.0003 -0.0009 0.0000 0.0002 0.0001 0.0002 -0.0004 0.0057 0.0017 -0.0008 25 FE1 3d2+ 0.0012 -0.0010 -0.0011 -0.0026 -0.0004 0.0013 -0.0021 0.0027 0.0046 -0.0225 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0012 -0.0024 -0.0004 -0.0001 -0.0003 0.0001 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0040 -0.0022 -0.0001 0.0006 0.0001 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 -0.0008 -0.0001 0.0008 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0006 -0.0001 0.0002 0.0000 30 FE2 1s 0.4364 0.0005 0.0016 0.0000 -0.0004 -0.0006 0.0218 0.0029 -0.0517 -0.0058 31 FE2 1s 0.7794 0.0008 0.0025 0.0001 -0.0002 -0.0002 0.0473 0.0063 -0.1131 -0.0123 32 FE2 1s 0.5039 0.0013 0.0046 -0.0003 -0.0024 -0.0039 0.0336 0.0046 -0.0916 -0.0126 33 FE2 1s 0.0071 -0.0032 -0.0097 0.0008 0.0069 0.0113 -0.1079 -0.0150 0.2100 0.0264 34 FE2 1s 0.0025 0.0105 -0.0391 -0.0025 -0.0029 -0.0060 0.0067 -0.0104 0.0083 0.0029 35 FE2 1s 0.0007 0.0000 -0.0039 -0.0003 0.0005 0.0007 -0.0016 -0.0012 0.0086 0.0009 36 FE2 2px 0.0000 -0.0002 0.0000 -0.1127 0.0001 -0.0002 0.0006 -0.0048 -0.0004 0.0073 37 FE2 2px 0.0000 -0.0011 0.0000 -0.7494 0.0010 -0.0016 0.0044 -0.0335 -0.0026 0.0523 38 FE2 2px 0.0000 -0.0005 0.0000 -0.3821 0.0006 -0.0009 0.0013 -0.0080 -0.0009 0.0120 39 FE2 2px 0.0001 0.0021 0.0011 0.0042 -0.0001 -0.0013 -0.0057 0.0331 0.0013 -0.0745 40 FE2 2px 0.0001 -0.0008 -0.0006 0.0019 -0.0002 0.0006 0.0007 -0.0009 0.0015 0.0116 41 FE2 2pz -0.0003 -0.0002 0.1125 0.0001 -0.0007 -0.0013 0.0051 0.0006 -0.0070 -0.0001 42 FE2 2pz -0.0018 -0.0013 0.7478 0.0004 -0.0050 -0.0083 0.0358 0.0044 -0.0506 -0.0008 43 FE2 2pz -0.0018 -0.0005 0.3843 0.0001 -0.0024 -0.0044 0.0108 0.0016 -0.0080 0.0010 44 FE2 2pz -0.0013 -0.0036 -0.0168 0.0004 0.0058 0.0092 -0.0420 -0.0069 0.0283 -0.0016 45 FE2 2pz 0.0003 0.0019 -0.0111 -0.0007 -0.0010 -0.0013 -0.0001 -0.0026 -0.0266 -0.0069 46 FE2 3d0 0.0010 0.0023 -0.0001 -0.0001 0.0002 -0.0012 -0.0015 0.0012 0.0239 -0.0024 47 FE2 3d0 0.0009 0.0005 -0.0021 -0.0003 0.0028 0.0033 -0.0035 -0.0001 0.0204 0.0001 48 FE2 3d0 -0.0069 -0.0010 -0.0031 0.0037 0.0021 0.0024 0.0024 0.0028 -0.0207 0.0002 49 FE2 3d1+ 0.0000 0.0003 0.0001 0.0029 -0.0001 -0.0001 -0.0027 0.0215 0.0058 -0.0952 50 FE2 3d1+ 0.0002 0.0003 -0.0001 0.0019 -0.0004 0.0001 -0.0021 0.0172 0.0035 -0.0560 51 FE2 3d1+ 0.0007 0.0017 -0.0001 0.0028 0.0004 -0.0013 -0.0022 0.0034 0.0003 -0.0443 52 FE2 3d2+ 0.0001 0.0010 0.0002 0.0008 0.0003 -0.0008 -0.0017 0.0147 0.0006 -0.0451 53 FE2 3d2+ 0.0001 0.0007 0.0000 0.0005 0.0000 -0.0004 -0.0013 0.0109 -0.0002 -0.0256 54 FE2 3d2+ 0.0000 -0.0005 0.0001 0.0015 -0.0006 0.0008 -0.0006 0.0063 0.0058 -0.0261 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0001 0.0001 0.0006 0.0002 -0.0002 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0006 0.0003 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0014 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0005 0.0001 59 H1 1s 0.0004 0.0027 0.0003 -0.0001 0.0005 -0.0016 -0.0738 0.0864 -0.1392 0.1642 60 H1 1s -0.0001 0.0011 0.0016 0.0008 0.0006 -0.0017 -0.0012 0.0110 -0.0557 0.0696 61 H23 1s 0.0003 0.0000 -0.0003 -0.0004 0.0001 0.0003 -0.1109 -0.1095 -0.2228 -0.2066 62 H23 1s 0.0005 -0.0024 0.0024 -0.0011 -0.0006 0.0001 -0.0021 -0.0100 -0.0817 -0.0848 63 O1 1s -0.0002 0.0016 -0.0012 0.0020 0.0013 -0.0056 0.2949 -0.3228 -0.0102 0.0494 64 O1 1s 0.0000 -0.0044 0.0036 -0.0046 -0.0025 0.0062 -0.3451 0.3843 0.0190 -0.0789 65 O1 2px 0.0001 0.0050 -0.0012 0.0020 0.0015 -0.0072 -0.0153 0.0310 -0.2988 0.3560 66 O1 2px -0.0007 0.0057 -0.0022 0.0006 0.0006 -0.0062 -0.0045 0.0091 -0.2417 0.2962 67 O1 2px 0.0001 0.0027 -0.0005 -0.0009 0.0009 -0.0002 -0.0229 0.0121 -0.0190 0.0538 68 O1 2pz -0.0009 -0.0057 -0.0025 0.0034 -0.0019 0.0071 0.0032 -0.0084 -0.0084 0.0645 69 O1 2pz -0.0003 -0.0051 -0.0026 0.0040 -0.0018 0.0060 0.0020 -0.0081 -0.0017 0.0468 70 O1 2pz 0.0024 0.0003 -0.0039 0.0023 -0.0018 -0.0026 0.0010 -0.0008 0.0354 0.0161 71 O1 3d0 0.0000 -0.0001 -0.0003 -0.0004 -0.0005 0.0001 0.0034 -0.0039 0.0064 -0.0086 72 O1 3d1+ 0.0004 -0.0003 0.0008 -0.0011 0.0004 -0.0015 -0.0008 0.0008 0.0024 -0.0020 73 O1 3d2+ 0.0002 0.0004 0.0007 -0.0005 0.0001 0.0008 -0.0118 0.0129 -0.0079 0.0101 74 O23 1s -0.0007 -0.0026 -0.0036 -0.0020 -0.0060 -0.0015 0.4483 0.4216 -0.0022 -0.0530 75 O23 1s 0.0011 -0.0015 0.0081 0.0054 0.0054 0.0001 -0.5237 -0.5017 0.0146 0.0953 76 O23 2px 0.0004 0.0016 0.0023 0.0004 0.0021 0.0008 0.0086 0.0222 0.2448 0.1225 77 O23 2px 0.0009 -0.0003 0.0031 -0.0017 0.0005 0.0018 0.0022 0.0051 0.1963 0.1104 78 O23 2px 0.0017 -0.0045 0.0001 -0.0032 -0.0001 0.0005 0.0140 0.0118 0.0204 0.0099 79 O23 2py 0.0007 0.0029 0.0041 0.0026 0.0051 0.0002 0.0177 0.0266 0.4090 0.4370 80 O23 2py 0.0020 -0.0001 0.0053 0.0014 0.0041 0.0003 0.0053 0.0064 0.3301 0.3632 81 O23 2py -0.0006 -0.0040 0.0023 -0.0001 -0.0009 -0.0010 0.0339 0.0156 0.0143 0.0682 82 O23 2pz -0.0001 0.0118 -0.0010 -0.0039 0.0056 -0.0056 0.0051 0.0125 -0.0597 -0.0696 83 O23 2pz 0.0001 0.0081 -0.0021 -0.0051 0.0050 -0.0049 0.0042 0.0124 -0.0395 -0.0511 84 O23 2pz 0.0076 0.0093 -0.0091 -0.0059 -0.0041 -0.0090 0.0010 -0.0066 0.0569 -0.0026 85 O23 3d2- 0.0004 0.0004 0.0011 -0.0001 0.0009 0.0010 -0.0158 -0.0142 -0.0102 -0.0123 86 O23 3d1- -0.0007 0.0004 -0.0015 -0.0014 0.0021 0.0005 0.0012 0.0009 -0.0035 -0.0025 87 O23 3d0 0.0001 0.0000 -0.0007 0.0004 0.0000 -0.0006 0.0051 0.0048 0.0103 0.0113 88 O23 3d1+ -0.0004 0.0003 -0.0009 0.0001 0.0006 0.0008 0.0004 0.0003 -0.0022 -0.0010 89 O23 3d2+ -0.0002 -0.0003 -0.0007 -0.0010 -0.0013 0.0001 0.0090 0.0089 0.0066 0.0045 90 N12 1s 0.0001 0.0023 0.0002 -0.0002 -0.0018 -0.0011 -0.0016 0.0002 0.0045 -0.0007 91 N12 2px -0.0002 -0.0023 -0.0004 0.0003 0.0011 0.0022 0.0024 -0.0010 -0.0093 0.0030 92 N12 2px -0.0003 -0.0034 -0.0012 0.0008 0.0019 0.0012 0.0038 -0.0088 -0.0029 0.0174 93 N12 2py -0.0003 -0.0039 -0.0007 0.0005 0.0021 0.0035 0.0044 -0.0025 -0.0165 0.0048 94 N12 2py 0.0008 -0.0035 -0.0026 -0.0005 0.0011 0.0021 0.0028 -0.0002 -0.0031 -0.0019 95 N12 2pz -0.0002 -0.0022 -0.0004 0.0003 0.0017 0.0021 0.0039 -0.0013 -0.0133 0.0015 96 N12 2pz -0.0004 -0.0053 0.0002 0.0002 0.0031 0.0054 0.0020 -0.0027 -0.0130 0.0090 97 N3 1s -0.0001 -0.0003 -0.0001 0.0002 0.0004 -0.0004 -0.0009 -0.0007 0.0041 0.0026 98 N3 2px -0.0001 -0.0021 -0.0003 0.0003 0.0002 -0.0002 -0.0016 -0.0017 0.0110 0.0053 99 N3 2px -0.0003 -0.0048 0.0003 0.0001 0.0004 0.0034 -0.0004 -0.0028 0.0032 0.0079 100 N3 2pz 0.0003 0.0052 0.0008 -0.0006 0.0000 -0.0017 0.0028 0.0042 -0.0201 -0.0136 101 N3 2pz 0.0005 0.0044 0.0013 -0.0004 -0.0003 0.0002 0.0028 0.0056 -0.0233 -0.0183 102 N45 1s 0.0015 0.0000 -0.0020 -0.0012 0.0001 0.0002 -0.0022 -0.0007 0.0219 0.0134 103 N45 2px 0.0001 0.0001 0.0012 0.0006 0.0000 -0.0001 0.0034 0.0016 -0.0514 -0.0332 104 N45 2px -0.0023 0.0002 0.0026 0.0018 0.0008 -0.0003 0.0042 -0.0062 -0.0425 -0.0313 105 N45 2py 0.0001 -0.0002 0.0021 0.0013 -0.0001 0.0000 0.0060 0.0013 -0.0884 -0.0556 106 N45 2py -0.0035 0.0000 0.0038 0.0025 0.0001 0.0007 0.0056 0.0051 -0.0663 -0.0505 107 N45 2pz 0.0000 0.0000 -0.0017 -0.0011 0.0000 0.0000 -0.0056 -0.0013 0.0725 0.0450 108 N45 2pz -0.0012 0.0010 -0.0028 0.0004 -0.0001 -0.0006 0.0058 0.0002 0.0666 0.0547 109 N6 1s 0.0007 0.0001 -0.0009 0.0011 0.0001 0.0000 -0.0012 0.0004 0.0116 -0.0065 110 N6 2px 0.0000 0.0008 -0.0011 0.0013 0.0001 -0.0004 -0.0037 0.0010 0.0544 -0.0309 111 N6 2px 0.0017 0.0008 -0.0016 0.0014 -0.0002 -0.0007 -0.0031 -0.0012 0.0432 -0.0346 112 N6 2pz 0.0000 0.0005 -0.0008 0.0010 0.0001 -0.0003 -0.0029 0.0004 0.0384 -0.0209 113 N6 2pz -0.0001 0.0014 -0.0013 0.0021 0.0002 -0.0009 0.0010 0.0016 0.0355 -0.0255 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8922 -0.8270 -0.8114 -0.7877 -0.7668 -0.7442 -0.7224 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0098 1.9998 1.0001 1 FE1 1s -0.0324 -0.0049 -0.0435 0.0034 -0.0045 0.0046 0.0068 0.0006 0.0259 -0.0025 2 FE1 1s -0.0706 -0.0092 -0.0828 0.0058 -0.0082 0.0073 0.0116 0.0014 0.0463 -0.0042 3 FE1 1s -0.0497 -0.0132 -0.1143 0.0139 -0.0152 0.0124 0.0242 0.0012 0.0443 -0.0117 4 FE1 1s -0.0054 0.0255 0.0652 -0.0076 0.0181 0.2089 -0.0076 0.0058 -0.0823 0.0389 5 FE1 1s 0.0733 -0.1680 -0.0711 -0.0038 -0.0143 -0.5439 -0.0019 -0.0503 0.0511 0.0192 6 FE1 1s -0.0649 -0.0107 0.0035 -0.0015 -0.0090 0.0421 0.0548 -0.0064 -0.0127 0.0062 7 FE1 2px -0.0002 0.0018 -0.0007 0.0093 0.0020 0.0009 -0.0054 -0.0002 -0.0051 0.0003 8 FE1 2px -0.0015 0.0129 -0.0048 0.0663 0.0141 0.0065 -0.0384 -0.0018 -0.0353 0.0022 9 FE1 2px -0.0019 0.0100 -0.0081 0.0324 0.0093 0.0122 -0.0411 0.0044 -0.0102 0.0011 10 FE1 2px 0.0061 -0.0379 0.0006 -0.0777 0.0334 0.0102 0.0146 -0.0149 0.0362 -0.0076 11 FE1 2px 0.0084 0.0420 0.0430 -0.0690 -0.0733 -0.0745 0.1810 -0.0143 -0.0418 -0.0020 12 FE1 2pz 0.0027 0.0000 -0.0042 0.0017 -0.0006 0.0082 0.0029 0.0002 0.0025 -0.0002 13 FE1 2pz 0.0192 -0.0002 -0.0295 0.0117 -0.0045 0.0582 0.0206 0.0014 0.0165 -0.0010 14 FE1 2pz -0.0035 -0.0027 -0.0400 0.0110 -0.0052 0.0651 0.0249 -0.0002 0.0080 0.0018 15 FE1 2pz 0.1300 0.0054 0.0721 -0.0262 0.0088 -0.3197 -0.0852 0.0016 0.0406 -0.0461 16 FE1 2pz 0.0889 0.0514 0.1188 -0.0135 0.0373 -0.0633 -0.1265 0.0184 0.0070 -0.0181 17 FE1 3d0 -0.0132 -0.0263 -0.0937 -0.2144 0.1608 0.0495 -0.1623 0.0050 -0.7429 0.0622 18 FE1 3d0 -0.0149 -0.0119 -0.0331 -0.0860 0.0635 0.0300 -0.0585 -0.0024 -0.3011 0.0349 19 FE1 3d0 -0.1525 0.0363 0.0479 0.0038 0.0395 0.2339 -0.0427 0.0152 -0.0541 0.0159 20 FE1 3d1+ 0.0016 0.0077 0.0147 0.0413 -0.0262 -0.0245 0.0510 0.1128 0.0220 -0.0005 21 FE1 3d1+ 0.0010 0.0045 0.0144 0.0173 -0.0215 -0.0254 0.0595 0.0337 -0.0032 0.0007 22 FE1 3d1+ -0.0051 0.0555 0.0115 -0.0375 -0.1322 -0.0741 0.2138 -0.0243 -0.0723 0.0051 23 FE1 3d2+ -0.0003 0.0064 -0.0110 -0.0263 0.0497 0.0098 -0.0205 -0.6161 0.0151 -0.0017 24 FE1 3d2+ 0.0005 0.0035 -0.0094 -0.0087 0.0449 0.0120 -0.0314 -0.1884 0.0150 -0.0008 25 FE1 3d2+ -0.0138 0.0869 -0.0371 -0.0219 -0.0384 0.0248 -0.0284 0.0413 0.0179 0.0012 26 FE1 4f0 0.0006 0.0001 0.0008 0.0001 -0.0004 0.0010 0.0013 -0.0001 0.0004 0.0004 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0001 -0.0001 0.0003 0.0000 0.0003 0.0005 0.0000 28 FE1 4f2+ 0.0001 -0.0002 0.0005 0.0010 -0.0015 -0.0001 -0.0014 -0.0004 -0.0006 0.0000 29 FE1 4f3+ 0.0006 0.0001 0.0004 0.0001 0.0000 0.0014 0.0005 -0.0001 -0.0001 0.0002 30 FE2 1s 0.0517 0.0022 0.0014 -0.0004 0.0013 0.0138 0.0030 -0.0001 0.0007 0.0021 31 FE2 1s 0.1088 0.0045 0.0103 -0.0010 0.0038 0.0290 0.0055 -0.0002 0.0019 0.0039 32 FE2 1s 0.1116 0.0064 -0.0222 -0.0001 -0.0002 0.0354 0.0103 0.0000 -0.0060 0.0078 33 FE2 1s -0.1120 -0.0450 -0.1160 0.0012 -0.0254 -0.2623 -0.0330 -0.0018 0.0351 -0.0560 34 FE2 1s -0.0417 0.1816 0.1302 0.0019 0.0324 0.5460 -0.0181 0.0507 -0.0393 -0.0172 35 FE2 1s 0.0389 0.0111 0.0283 -0.0045 0.0060 -0.0554 -0.0513 0.0052 0.0113 -0.0047 36 FE2 2px -0.0002 0.0092 -0.0017 -0.0080 0.0006 0.0007 -0.0002 -0.0009 0.0017 -0.0001 37 FE2 2px -0.0011 0.0665 -0.0124 -0.0577 0.0044 0.0048 -0.0016 -0.0070 0.0121 -0.0007 38 FE2 2px -0.0012 0.0470 -0.0056 -0.0176 -0.0085 0.0041 -0.0079 0.0069 0.0043 0.0003 39 FE2 2px 0.0009 -0.0803 0.0229 0.1026 -0.0530 -0.0345 0.0459 -0.0056 -0.0419 0.0052 40 FE2 2px 0.0066 -0.2361 0.0163 0.0467 0.1092 0.0060 -0.0098 -0.0366 0.0146 -0.0075 41 FE2 2pz -0.0079 0.0006 0.0083 -0.0002 0.0008 0.0045 0.0008 0.0001 0.0024 -0.0004 42 FE2 2pz -0.0569 0.0043 0.0599 -0.0011 0.0055 0.0323 0.0057 0.0004 0.0169 -0.0032 43 FE2 2pz -0.0538 0.0016 0.0386 -0.0013 0.0041 0.0294 0.0061 -0.0012 0.0019 0.0058 44 FE2 2pz 0.2812 -0.0006 -0.1627 -0.0056 -0.0168 -0.2650 -0.0487 0.0069 0.0209 -0.0519 45 FE2 2pz 0.1568 0.0278 -0.0466 -0.0027 -0.0113 -0.0010 -0.0366 0.0096 0.0059 -0.0074 46 FE2 3d0 0.0211 0.0034 0.0237 -0.0051 0.0100 0.0536 0.0080 0.1520 -0.0363 -0.8378 47 FE2 3d0 0.0131 0.0047 0.0208 -0.0037 0.0041 0.0142 -0.0032 0.0378 -0.0151 -0.2023 48 FE2 3d0 0.1567 -0.0320 0.0307 -0.0116 0.0381 -0.1682 0.0000 -0.0193 -0.0160 -0.0019 49 FE2 3d1+ -0.0045 0.0720 0.0046 0.0408 -0.0599 -0.0014 -0.0141 -0.3520 -0.0074 0.1174 50 FE2 3d1+ -0.0046 0.0836 0.0010 0.0148 -0.0550 -0.0003 -0.0121 -0.0701 -0.0068 0.0286 51 FE2 3d1+ -0.0031 0.1953 -0.0154 -0.0285 -0.1451 -0.0359 0.0559 0.0419 -0.0342 0.0018 52 FE2 3d2+ -0.0030 0.0700 0.0026 0.0716 0.0161 -0.0168 0.0299 -0.5206 -0.0199 -0.3232 53 FE2 3d2+ -0.0015 0.0710 -0.0016 0.0375 0.0024 -0.0132 0.0228 -0.1109 -0.0139 -0.0723 54 FE2 3d2+ -0.0162 0.0512 0.0097 0.0650 0.0322 0.0359 -0.0973 0.0503 0.0113 0.0145 55 FE2 4f0 0.0001 0.0010 0.0012 -0.0004 0.0001 0.0017 0.0000 0.0000 -0.0014 0.0009 56 FE2 4f1+ -0.0003 -0.0012 0.0002 -0.0006 0.0006 0.0002 0.0000 0.0004 0.0006 -0.0001 57 FE2 4f2+ -0.0005 -0.0005 0.0005 0.0017 0.0018 -0.0003 0.0011 0.0009 -0.0001 0.0005 58 FE2 4f3+ -0.0001 -0.0001 -0.0014 0.0001 -0.0003 -0.0015 -0.0003 0.0000 0.0004 -0.0003 59 H1 1s -0.0289 0.0109 0.0071 -0.0034 -0.0311 -0.0002 -0.0308 -0.0199 -0.0521 -0.0083 60 H1 1s -0.0209 -0.0723 0.0538 -0.0163 -0.0071 -0.0291 0.0510 -0.0417 -0.0396 -0.0053 61 H23 1s -0.0604 -0.0128 0.0246 -0.0323 0.0558 -0.0091 0.0048 0.0254 -0.0003 -0.0158 62 H23 1s -0.0559 0.0738 0.0566 -0.0098 0.0345 -0.0059 -0.0861 0.0421 0.0117 0.0022 63 O1 1s -0.0174 -0.0144 0.0185 0.0041 -0.0229 -0.0161 -0.0060 -0.0464 -0.0400 -0.0069 64 O1 1s 0.0282 -0.0324 -0.0078 -0.0112 0.0632 -0.0043 0.0867 0.0722 0.0681 0.0146 65 O1 2px -0.0664 0.0144 0.0251 -0.0016 -0.0675 -0.0104 -0.0539 -0.0541 -0.1067 -0.0181 66 O1 2px -0.0460 0.0461 -0.0042 0.0008 -0.0577 0.0093 -0.0724 -0.0589 -0.0992 -0.0209 67 O1 2px -0.0003 0.1018 -0.0525 0.0117 -0.0092 0.0349 -0.0975 0.0037 -0.0161 -0.0001 68 O1 2pz 0.1426 0.0035 0.1200 -0.4096 0.1294 0.2829 0.0260 -0.0289 0.1166 0.0203 69 O1 2pz 0.1147 0.0222 0.0996 -0.3452 0.0844 0.2175 0.0344 -0.0204 0.0897 0.0173 70 O1 2pz -0.1610 -0.0917 0.0384 0.0232 0.1361 0.3705 -0.0767 0.0064 0.0270 0.0111 71 O1 3d0 0.0003 -0.0011 -0.0004 0.0033 0.0014 -0.0027 0.0025 0.0006 0.0032 0.0001 72 O1 3d1+ -0.0022 -0.0036 -0.0018 0.0016 0.0026 0.0016 -0.0014 -0.0001 0.0009 0.0002 73 O1 3d2+ -0.0011 0.0000 -0.0004 -0.0003 -0.0008 0.0000 -0.0013 -0.0018 -0.0042 -0.0006 74 O23 1s -0.0385 0.0136 0.0254 -0.0200 0.0342 -0.0229 -0.0253 0.0486 0.0239 -0.0038 75 O23 1s 0.0470 0.0371 -0.0285 0.0498 -0.0824 0.0466 -0.0400 -0.0789 0.0119 0.0092 76 O23 2px 0.0733 -0.2105 0.0146 -0.0980 -0.6329 0.1177 -0.2824 -0.0923 -0.0178 -0.0235 77 O23 2px 0.0487 -0.1389 0.0243 -0.0782 -0.5314 0.0990 -0.2565 -0.0909 -0.0030 -0.0178 78 O23 2px -0.0275 0.2010 -0.0302 0.0215 -0.1221 0.0767 -0.2673 0.0614 0.0521 0.0135 79 O23 2py 0.1221 0.1429 -0.0820 0.1326 0.2319 -0.0373 0.1671 -0.0207 -0.0347 0.0465 80 O23 2py 0.0873 0.1418 -0.0399 0.1120 0.1863 -0.0528 0.1170 -0.0292 -0.0078 0.0501 81 O23 2py 0.0083 0.0031 0.0329 0.0033 0.0252 -0.0427 0.0752 -0.0367 0.0107 0.0052 82 O23 2pz 0.2639 0.0692 0.3824 0.4148 -0.0663 0.4036 0.1217 0.0092 -0.2152 0.0951 83 O23 2pz 0.2172 0.0332 0.3088 0.3482 -0.0348 0.3273 0.0718 0.0034 -0.1737 0.0844 84 O23 2pz -0.3431 0.2360 0.0706 0.0086 -0.1300 0.6055 0.2477 0.0306 -0.1160 0.0242 85 O23 3d2- -0.0021 -0.0002 -0.0004 -0.0020 0.0038 0.0001 0.0014 0.0027 -0.0024 -0.0006 86 O23 3d1- 0.0038 -0.0037 0.0032 0.0007 0.0014 -0.0004 -0.0043 -0.0005 0.0021 -0.0010 87 O23 3d0 0.0005 0.0010 -0.0028 -0.0009 -0.0033 -0.0030 -0.0019 -0.0008 0.0041 0.0000 88 O23 3d1+ 0.0025 0.0007 0.0015 0.0010 0.0039 -0.0009 0.0022 0.0010 0.0005 -0.0004 89 O23 3d2+ 0.0012 -0.0001 0.0002 0.0013 0.0001 -0.0004 0.0014 0.0003 0.0018 0.0008 90 N12 1s 0.0213 0.0023 0.0833 -0.0303 -0.0147 -0.0952 0.0293 -0.0035 -0.0162 -0.0021 91 N12 2px -0.0525 -0.0022 -0.1971 0.0710 0.0375 0.2306 -0.0718 0.0089 0.0463 0.0047 92 N12 2px -0.0653 -0.0101 -0.1893 0.1177 0.0962 0.2824 -0.1943 0.0328 0.0548 0.0038 93 N12 2py -0.0913 -0.0036 -0.3422 0.1341 0.0630 0.4021 -0.1329 0.0262 0.0770 0.0086 94 N12 2py -0.1134 0.0275 -0.3064 0.1106 0.0626 0.4111 -0.1388 0.0455 0.0576 0.0085 95 N12 2pz -0.0763 -0.0024 -0.2808 0.1040 0.0584 0.3237 -0.1131 0.0173 0.0455 0.0083 96 N12 2pz -0.0713 -0.0230 -0.3414 0.1247 0.0556 0.4033 -0.0918 0.0306 0.0787 0.0113 97 N3 1s 0.0089 0.0071 0.0243 0.0124 0.0314 -0.0127 -0.0867 0.0052 0.0187 -0.0020 98 N3 2px 0.0250 0.0200 0.0650 0.0302 0.0854 -0.0357 -0.2352 0.0148 0.0404 -0.0044 99 N3 2px 0.0304 0.0193 0.0158 0.0496 0.0880 -0.0162 -0.2519 0.0334 0.0638 -0.0041 100 N3 2pz -0.0471 -0.0407 -0.1200 -0.0695 -0.1682 0.0626 0.4640 -0.0368 -0.0995 0.0103 101 N3 2pz -0.0486 -0.0333 -0.1549 -0.0759 -0.2155 0.0798 0.5788 -0.0620 -0.1147 0.0130 102 N45 1s -0.0813 -0.0692 0.0584 0.0068 0.0323 0.0282 0.0111 -0.0097 -0.0010 0.0025 103 N45 2px 0.2011 0.1719 -0.1421 -0.0113 -0.0773 -0.0735 -0.0273 0.0273 -0.0003 -0.0054 104 N45 2px 0.1784 0.2967 -0.1324 -0.0696 -0.1348 -0.0869 -0.0139 0.0478 -0.0068 -0.0013 105 N45 2py 0.3471 0.3094 -0.2481 -0.0366 -0.1390 -0.1242 -0.0525 0.0513 0.0043 -0.0059 106 N45 2py 0.2884 0.2658 -0.1830 -0.0076 -0.0962 -0.1227 -0.0635 0.0587 -0.0022 -0.0028 107 N45 2pz -0.2805 -0.2569 0.1961 0.0284 0.1093 0.0954 0.0397 -0.0426 -0.0011 0.0117 108 N45 2pz -0.3121 -0.2770 0.2790 0.0309 0.1758 0.1670 0.0602 -0.0626 -0.0166 0.0044 109 N6 1s -0.0445 0.0744 0.0216 -0.0098 -0.0234 0.0154 -0.0042 0.0092 -0.0035 0.0028 110 N6 2px -0.2192 0.3750 0.1033 -0.0504 -0.1152 0.0799 -0.0227 0.0551 -0.0156 0.0140 111 N6 2px -0.1966 0.4302 0.0729 -0.0512 -0.1350 0.0913 -0.0327 0.0832 -0.0135 0.0192 112 N6 2pz -0.1528 0.2692 0.0682 -0.0369 -0.0793 0.0521 -0.0160 0.0388 -0.0093 0.0119 113 N6 2pz -0.1671 0.2975 0.1003 -0.0436 -0.0995 0.0735 0.0037 0.0532 -0.0261 0.0126 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1982 -0.1744 -0.1608 -0.1426 -0.1325 -0.1047 -0.0900 Occ. No. 0.9812 1.0188 0.9902 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0007 -0.0018 -0.0003 0.0065 0.0175 -0.0006 -0.0002 0.0002 -0.0005 -0.0245 2 FE1 1s -0.0023 -0.0040 -0.0001 0.0176 0.0375 -0.0003 0.0027 0.0002 -0.0029 -0.0542 3 FE1 1s 0.0024 -0.0039 -0.0027 0.0006 0.0405 -0.0055 -0.0123 0.0014 0.0066 -0.0522 4 FE1 1s -0.0147 0.0137 0.0066 -0.0251 -0.3578 0.0556 0.1111 -0.0670 -0.1307 0.6306 5 FE1 1s 0.0384 -0.0119 0.0129 -1.7426 2.0043 -0.4133 0.5512 0.2834 3.3336 -0.2386 6 FE1 1s 0.0048 0.0035 -0.0025 -0.0870 -0.6383 0.0096 -0.7384 -0.0786 3.5381 -1.9700 7 FE1 2px 0.0014 0.0006 -0.0007 0.0001 0.0000 0.0018 -0.0002 -0.0021 -0.0005 0.0006 8 FE1 2px 0.0099 0.0042 -0.0053 0.0007 -0.0002 0.0130 -0.0012 -0.0150 -0.0032 0.0042 9 FE1 2px -0.0021 -0.0031 0.0017 0.0010 -0.0039 -0.0105 -0.0021 -0.0004 -0.0037 0.0069 10 FE1 2px -0.0083 -0.0249 0.0358 -0.0063 0.0341 0.2732 0.0014 -0.0574 0.0124 -0.0679 11 FE1 2px 0.0191 0.0219 -0.0288 -0.0421 -0.0017 0.1268 -0.3015 2.2026 -0.0044 -0.0751 12 FE1 2pz -0.0003 -0.0004 0.0001 -0.0012 0.0007 -0.0003 0.0034 0.0003 0.0026 0.0006 13 FE1 2pz -0.0021 -0.0028 0.0010 -0.0084 0.0054 -0.0019 0.0244 0.0022 0.0190 0.0039 14 FE1 2pz -0.0006 -0.0002 0.0008 -0.0114 -0.0171 0.0017 -0.0102 -0.0021 -0.0006 0.0270 15 FE1 2pz 0.0209 -0.0030 -0.0113 0.0480 0.2029 -0.0332 0.1831 0.0639 0.1227 -0.3344 16 FE1 2pz -0.0097 -0.0035 0.0014 0.6006 -0.8621 0.1967 -1.2811 -0.2340 -2.5159 1.2094 17 FE1 3d0 -0.0550 -0.0268 0.0274 0.0009 0.0203 -0.0041 0.0231 0.0034 0.0193 -0.0278 18 FE1 3d0 -0.0201 -0.0049 0.0101 0.0150 0.0025 -0.0045 0.0120 0.0015 -0.0071 -0.0180 19 FE1 3d0 -0.0255 -0.0046 0.0111 0.0947 -0.1453 0.0682 0.0228 -0.0278 -0.0015 0.1152 20 FE1 3d1+ -0.6125 -0.6118 0.1125 -0.0003 -0.0031 -0.0089 -0.0074 -0.0206 -0.0067 0.0056 21 FE1 3d1+ -0.1935 -0.1972 0.0294 -0.0004 -0.0019 -0.0164 -0.0061 0.0025 -0.0038 0.0028 22 FE1 3d1+ 0.0408 0.0677 -0.0821 0.0079 -0.0246 -0.0408 0.1046 -0.3767 0.0243 0.0879 23 FE1 3d2+ -0.1006 -0.0998 -0.6168 -0.0005 0.0025 0.0152 0.0061 -0.0014 0.0049 -0.0014 24 FE1 3d2+ -0.0329 -0.0368 -0.1817 -0.0012 0.0057 0.0058 0.0000 -0.0104 0.0021 -0.0116 25 FE1 3d2+ -0.0382 -0.0050 -0.0067 0.0039 -0.0481 0.0736 0.0161 0.2087 0.0021 0.1524 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0001 0.0000 -0.0001 -0.0004 -0.0006 27 FE1 4f1+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0002 0.0002 -0.0003 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 30 FE2 1s -0.0005 0.0005 0.0000 0.0177 0.0130 0.0004 -0.0122 0.0008 -0.0147 -0.0331 31 FE2 1s -0.0008 0.0008 0.0001 0.0438 0.0293 0.0004 -0.0231 0.0023 -0.0333 -0.0782 32 FE2 1s -0.0027 0.0024 0.0002 0.0251 0.0290 0.0034 -0.0449 0.0004 -0.0346 -0.0637 33 FE2 1s 0.0228 -0.0131 -0.0069 -0.2818 -0.1642 0.0078 0.1594 -0.0209 0.2911 0.5116 34 FE2 1s -0.0432 0.0084 -0.0087 1.4766 -1.6515 0.4418 -1.4065 -0.3203 -2.7523 2.5624 35 FE2 1s -0.0034 -0.0009 0.0003 -0.5154 -0.1503 0.0141 1.0819 0.0827 -3.9420 0.3214 36 FE2 2px 0.0012 -0.0007 0.0017 -0.0001 0.0004 0.0036 -0.0001 0.0000 0.0003 0.0000 37 FE2 2px 0.0090 -0.0049 0.0123 -0.0009 0.0031 0.0262 -0.0010 0.0002 0.0025 -0.0002 38 FE2 2px -0.0033 0.0034 -0.0043 -0.0019 0.0013 -0.0046 -0.0048 0.0115 0.0008 0.0005 39 FE2 2px 0.0001 0.0261 -0.0448 0.0364 -0.0236 0.1420 0.0955 -0.2250 -0.0170 -0.0323 40 FE2 2px 0.0181 -0.0231 0.0472 -0.0513 0.0248 -1.7156 -0.0180 -1.3668 -0.0079 0.0299 41 FE2 2pz 0.0002 -0.0001 -0.0001 -0.0020 0.0022 -0.0002 -0.0012 -0.0003 0.0007 -0.0007 42 FE2 2pz 0.0012 -0.0005 -0.0007 -0.0144 0.0158 -0.0011 -0.0086 -0.0023 0.0049 -0.0051 43 FE2 2pz -0.0012 0.0012 0.0008 0.0322 -0.0013 -0.0024 0.0136 0.0004 -0.0187 -0.0300 44 FE2 2pz 0.0171 -0.0067 -0.0110 -0.3593 0.0992 0.0368 -0.2774 0.0048 0.1642 0.2738 45 FE2 2pz -0.0072 0.0026 -0.0033 1.3039 -1.3200 0.0318 0.7927 0.0179 -1.9302 0.6192 46 FE2 3d0 0.1889 -0.1910 -0.1491 0.0187 -0.0146 -0.0007 0.0155 0.0005 -0.0201 0.0020 47 FE2 3d0 0.0442 -0.0465 -0.0365 -0.0006 0.0033 0.0011 0.0127 -0.0031 0.0000 0.0050 48 FE2 3d0 0.0235 -0.0036 0.0118 -0.1515 0.1197 -0.0725 0.0487 0.1147 0.2388 -0.0974 49 FE2 3d1+ 0.5336 -0.5371 0.3474 0.0014 -0.0021 -0.0181 0.0021 -0.0212 -0.0031 0.0019 50 FE2 3d1+ 0.1144 -0.1194 0.0640 0.0001 0.0011 0.0140 0.0005 -0.0041 0.0005 -0.0036 51 FE2 3d1+ -0.0260 0.0620 -0.0888 -0.0185 0.0145 -0.2471 0.0386 -0.2444 0.0336 -0.0173 52 FE2 3d2+ -0.2994 0.3029 0.5212 0.0009 0.0000 0.0097 0.0015 -0.0061 0.0002 0.0047 53 FE2 3d2+ -0.0687 0.0765 0.1049 -0.0030 0.0047 0.0109 -0.0001 0.0073 0.0043 -0.0058 54 FE2 3d2+ -0.0236 -0.0139 -0.0185 0.0251 -0.0420 -0.1466 0.0005 -0.1752 -0.0427 0.0927 55 FE2 4f0 -0.0004 0.0003 0.0000 -0.0002 -0.0006 -0.0001 0.0007 -0.0001 -0.0002 0.0009 56 FE2 4f1+ -0.0004 0.0005 0.0000 0.0000 0.0000 -0.0003 -0.0001 -0.0001 -0.0001 -0.0003 57 FE2 4f2+ 0.0002 -0.0004 -0.0008 -0.0001 0.0000 0.0004 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ 0.0001 0.0000 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0005 59 H1 1s 0.0250 0.0008 0.0058 -0.0076 -0.0181 -0.0041 0.0194 0.0083 0.0174 0.0349 60 H1 1s 0.0358 0.0070 0.0089 0.0370 0.0601 -0.0627 -0.0435 0.0039 -0.0690 -0.1526 61 H23 1s -0.0211 -0.0077 -0.0101 -0.0165 -0.0322 0.0034 0.0362 -0.0049 0.0319 0.0752 62 H23 1s -0.0347 -0.0089 -0.0086 0.1006 0.0683 0.0368 -0.0118 -0.0041 -0.1314 -0.3156 63 O1 1s 0.0360 0.0068 0.0065 -0.0237 -0.0412 -0.0340 0.0307 0.0238 0.0229 0.0515 64 O1 1s -0.0498 -0.0186 0.0007 0.0818 0.1331 0.1816 -0.0835 -0.1055 -0.0839 -0.2105 65 O1 2px 0.0539 -0.0012 0.0159 0.0180 0.0239 0.0504 -0.0069 -0.0398 -0.0146 -0.0108 66 O1 2px 0.0611 0.0039 0.0114 -0.0113 0.0255 0.1036 -0.0342 -0.0740 -0.0074 0.0123 67 O1 2px 0.0034 0.0046 -0.0040 -0.1461 -0.1982 0.3731 0.1482 -0.0745 0.2336 0.5101 68 O1 2pz -0.0211 -0.0244 0.1081 -0.0195 0.0054 -0.0397 0.0296 -0.0479 0.0036 0.0210 69 O1 2pz -0.0248 -0.0247 0.1018 -0.0248 -0.0007 -0.0526 0.0578 -0.0622 0.0133 0.0435 70 O1 2pz -0.0278 -0.0428 0.0644 0.1861 -0.1531 -0.1459 -0.1758 -0.5332 -0.2729 0.0309 71 O1 3d0 -0.0017 -0.0002 -0.0014 -0.0008 -0.0004 -0.0037 -0.0019 0.0018 -0.0006 0.0001 72 O1 3d1+ -0.0009 -0.0022 0.0029 0.0011 -0.0012 0.0006 -0.0007 0.0014 -0.0008 0.0001 73 O1 3d2+ 0.0022 0.0001 0.0006 0.0013 0.0020 0.0032 -0.0010 -0.0021 -0.0005 -0.0008 74 O23 1s -0.0345 -0.0097 -0.0071 -0.0448 -0.0767 0.0318 0.0637 -0.0171 0.0413 0.1142 75 O23 1s 0.0473 0.0252 0.0010 0.1545 0.2306 -0.1720 -0.2233 0.0861 -0.1813 -0.4154 76 O23 2px -0.0722 0.0282 0.0013 -0.0141 -0.0062 0.0878 0.0126 -0.0574 0.0103 -0.0093 77 O23 2px -0.0699 0.0286 -0.0064 0.0138 0.0012 0.0488 0.0325 -0.0406 0.0002 -0.0567 78 O23 2px -0.0625 -0.0024 -0.0265 0.2566 0.0164 0.6045 0.1942 -0.2508 -0.2129 -0.2860 79 O23 2py 0.0942 -0.0033 0.0260 -0.0258 -0.0427 0.0104 0.0336 -0.0058 0.0233 0.0575 80 O23 2py 0.1000 0.0070 0.0217 0.0309 -0.0397 0.0736 0.1136 -0.0450 0.0133 0.0107 81 O23 2py 0.0402 0.0163 0.0019 0.2856 0.3565 0.0001 -0.0688 0.0511 -0.3145 -1.3374 82 O23 2pz -0.0081 0.0448 -0.0892 -0.0399 0.0136 0.0319 0.0579 0.0491 0.0196 0.0401 83 O23 2pz -0.0032 0.0411 -0.0863 -0.0554 0.0096 0.0316 0.0910 0.0616 0.0352 0.0767 84 O23 2pz -0.0305 0.0540 -0.0681 0.2908 -0.2473 0.4966 -0.4304 0.3345 -0.4000 0.0801 85 O23 3d2- -0.0009 -0.0001 -0.0005 0.0019 0.0028 -0.0039 -0.0027 0.0022 -0.0007 -0.0018 86 O23 3d1- -0.0011 -0.0027 0.0017 -0.0018 0.0019 -0.0003 -0.0002 0.0004 0.0003 0.0002 87 O23 3d0 0.0020 0.0005 0.0014 -0.0013 -0.0003 0.0040 -0.0028 -0.0023 -0.0010 0.0009 88 O23 3d1+ 0.0007 -0.0002 0.0023 -0.0012 0.0011 0.0010 0.0004 0.0029 0.0008 0.0000 89 O23 3d2+ 0.0022 0.0011 0.0010 -0.0012 -0.0017 -0.0006 0.0014 0.0005 0.0006 -0.0002 90 N12 1s 0.0065 0.0045 -0.0065 0.0089 0.0309 0.0044 0.0248 -0.0050 0.0128 -0.0356 91 N12 2px -0.0241 -0.0194 0.0159 -0.0105 -0.0190 -0.0225 0.0049 0.0642 0.0073 0.0277 92 N12 2px -0.0393 -0.0415 0.0561 0.0034 0.0115 -0.0021 0.0524 -0.0066 0.0430 -0.0153 93 N12 2py -0.0301 -0.0210 0.0358 -0.0172 -0.0302 -0.0005 0.0253 -0.0403 0.0128 0.0722 94 N12 2py -0.0599 -0.0385 0.0401 0.0094 -0.0183 0.0293 0.1475 -0.1410 0.0868 0.1540 95 N12 2pz -0.0292 -0.0219 0.0253 -0.0053 -0.0452 0.0069 -0.0734 -0.0234 -0.0782 0.0920 96 N12 2pz -0.0430 -0.0403 0.0500 -0.0134 -0.0128 0.0033 -0.0331 -0.0761 -0.0772 0.0834 97 N3 1s -0.0064 -0.0057 0.0068 0.0045 0.0131 -0.0079 0.0065 0.0096 0.0035 -0.0160 98 N3 2px -0.0136 -0.0110 0.0186 0.0071 -0.0030 -0.0079 -0.0376 0.0012 -0.0326 0.0147 99 N3 2px -0.0371 -0.0334 0.0381 -0.0068 -0.0359 0.0157 -0.0858 -0.1461 -0.0916 0.0642 100 N3 2pz 0.0411 0.0369 -0.0435 -0.0108 -0.0200 0.0138 0.0038 0.0072 -0.0086 0.0537 101 N3 2pz 0.0672 0.0673 -0.0797 -0.0243 -0.0023 0.0089 0.0498 0.0721 0.0267 0.0679 102 N45 1s 0.0051 -0.0049 0.0114 0.0455 0.0002 0.0140 0.0081 0.0052 -0.0240 -0.0404 103 N45 2px -0.0165 0.0176 -0.0325 -0.0171 -0.0263 -0.1011 0.0211 -0.0363 0.0082 0.0297 104 N45 2px -0.0208 0.0357 -0.0663 0.0318 -0.0555 -0.1098 0.1176 -0.0364 -0.0043 -0.0242 105 N45 2py -0.0241 0.0222 -0.0563 -0.0286 -0.0383 0.0458 0.0399 0.0447 0.0349 0.0994 106 N45 2py -0.0283 0.0211 -0.0584 0.0703 -0.1083 0.1303 0.1786 0.1455 0.0162 0.1724 107 N45 2pz 0.0205 -0.0200 0.0464 0.0960 -0.0417 -0.0055 0.0751 0.0169 -0.1109 -0.0616 108 N45 2pz 0.0353 -0.0356 0.0761 0.0391 0.0593 -0.0399 -0.0412 0.0696 -0.1721 -0.2363 109 N6 1s -0.0065 0.0061 -0.0110 0.0230 -0.0016 -0.0153 0.0040 -0.0002 -0.0137 -0.0193 110 N6 2px -0.0349 0.0326 -0.0621 0.0176 0.0204 -0.0062 -0.0237 0.0174 -0.0201 -0.0480 111 N6 2px -0.0514 0.0456 -0.0899 -0.0178 0.0440 0.1126 -0.1002 0.0565 -0.0317 -0.0567 112 N6 2pz -0.0262 0.0251 -0.0424 0.0492 -0.0231 0.0001 0.0441 0.0007 -0.0550 -0.0398 113 N6 2pz -0.0301 0.0373 -0.0652 0.0283 0.0091 0.0400 0.0316 0.0146 -0.0768 -0.1155 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0770 -0.0557 -0.0406 -0.0293 -0.0253 -0.0203 -0.0051 0.0070 0.0115 0.0341 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0025 -0.0017 -0.0019 -0.0029 -0.0050 -0.0081 -0.0025 0.0172 0.0166 -0.0015 2 FE1 1s -0.0051 -0.0033 -0.0007 -0.0039 -0.0114 -0.0174 -0.0011 0.0402 0.0161 0.0053 3 FE1 1s -0.0067 -0.0056 -0.0180 -0.0170 -0.0086 -0.0189 -0.0215 0.0326 0.1189 -0.0371 4 FE1 1s 0.1288 -0.0021 0.3945 0.0378 -0.5955 -0.0902 -0.3801 0.6683 -2.0696 0.5760 5 FE1 1s 0.1760 0.2708 3.7893 0.2241 2.6267 0.3476 0.2159 -5.0044 -1.0867 -2.6056 6 FE1 1s -0.2268 0.2951 1.9057 0.3160 0.5656 0.2188 0.5306 -1.7178 -0.9116 -0.5656 7 FE1 2px -0.0024 0.0001 0.0006 -0.0008 0.0012 0.0028 0.0014 0.0007 -0.0002 -0.0015 8 FE1 2px -0.0170 0.0007 0.0041 -0.0056 0.0087 0.0200 0.0103 0.0048 -0.0014 -0.0111 9 FE1 2px -0.0196 -0.0033 0.0022 -0.0159 -0.0011 0.0081 -0.0030 -0.0113 -0.0076 0.0066 10 FE1 2px 0.5043 -0.1294 -0.0243 0.4001 -0.0400 0.1196 0.0926 0.0474 0.0236 -0.0452 11 FE1 2px -0.1239 1.1416 0.0433 0.2497 0.4444 0.5055 0.3490 1.0755 0.2974 -1.0282 12 FE1 2pz 0.0008 -0.0008 0.0000 -0.0005 0.0008 -0.0031 -0.0039 0.0082 -0.0039 -0.0008 13 FE1 2pz 0.0057 -0.0054 0.0002 -0.0035 0.0053 -0.0225 -0.0282 0.0598 -0.0283 -0.0057 14 FE1 2pz 0.0089 -0.0050 0.0065 0.0070 0.0399 -0.0188 -0.0172 -0.0156 0.0052 -0.0141 15 FE1 2pz -0.0835 0.0210 -0.3325 -0.1531 -0.1944 0.2562 0.5738 0.3235 0.6472 0.1520 16 FE1 2pz 0.1979 -0.3137 -1.2763 -0.2914 -1.1603 -0.4586 -1.2494 3.5246 0.7382 1.4384 17 FE1 3d0 -0.0038 0.0003 0.0036 -0.0021 -0.0317 -0.0099 -0.0728 0.0282 0.0852 0.0163 18 FE1 3d0 -0.0030 0.0014 0.0211 -0.0014 -0.0274 -0.0085 -0.0861 0.0072 -0.0027 -0.0158 19 FE1 3d0 -0.0147 0.0325 -0.3221 0.3018 0.4808 -0.1044 0.4320 -0.9740 0.0542 0.1015 20 FE1 3d1+ 0.0152 -0.0241 0.0025 0.0206 0.0110 0.0632 0.0041 -0.0073 -0.0081 0.0073 21 FE1 3d1+ -0.0147 0.0035 0.0018 0.0085 0.0201 0.0411 0.0025 0.0035 0.0025 0.0038 22 FE1 3d1+ -0.1509 -0.0228 -0.0223 0.0038 -0.3222 -0.2082 -0.1582 -0.2619 -0.1861 0.2226 23 FE1 3d2+ -0.0139 0.0157 -0.0018 0.0039 0.0209 0.0391 -0.0115 0.0245 0.0113 -0.0113 24 FE1 3d2+ 0.0163 -0.0237 0.0021 -0.0029 0.0306 0.0306 0.0040 0.0241 0.0204 -0.0134 25 FE1 3d2+ -0.3243 0.5217 -0.0377 0.3085 -0.3476 -0.1170 -0.1377 -0.1187 -0.2200 0.1381 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0010 0.0021 -0.0007 0.0007 0.0006 27 FE1 4f1+ 0.0004 -0.0006 0.0000 -0.0003 -0.0002 -0.0003 0.0004 0.0003 -0.0001 -0.0010 28 FE1 4f2+ 0.0003 0.0002 -0.0001 -0.0007 -0.0002 -0.0014 -0.0001 -0.0008 0.0002 0.0008 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0002 -0.0005 -0.0002 0.0008 0.0000 -0.0012 0.0002 30 FE2 1s -0.0002 -0.0014 0.0083 0.0095 0.0359 -0.0031 0.0403 0.0131 0.0485 0.0940 31 FE2 1s -0.0020 -0.0036 0.0119 0.0209 0.0826 -0.0082 0.0805 0.0285 0.0895 0.1967 32 FE2 1s 0.0060 -0.0018 0.0479 0.0257 0.0850 -0.0041 0.1419 0.0358 0.2002 0.2975 33 FE2 1s 0.0401 -0.0332 -0.2426 0.0621 0.0836 -0.3344 -1.5709 -0.1421 -2.5035 -2.2110 34 FE2 1s 0.3025 -0.4004 -3.3814 -0.1604 -1.6407 -0.5852 0.4000 5.1019 4.2631 3.8695 35 FE2 1s -0.0740 -0.2208 -2.1134 -0.3647 -0.9738 0.0056 -0.4209 1.5014 0.5116 0.3228 36 FE2 2px -0.0020 -0.0001 0.0000 -0.0028 0.0043 0.0038 0.0012 0.0035 0.0022 -0.0050 37 FE2 2px -0.0149 -0.0005 -0.0003 -0.0204 0.0318 0.0282 0.0085 0.0257 0.0162 -0.0369 38 FE2 2px -0.0066 0.0057 -0.0010 0.0108 0.0170 0.0192 0.0076 0.0195 0.0081 -0.0243 39 FE2 2px 0.3494 -0.3386 0.0121 -0.1352 -0.3713 -0.3382 -0.1898 -0.4805 -0.1978 0.5804 40 FE2 2px -1.1000 -0.4389 0.1147 -1.5058 0.7105 -0.3141 0.1824 0.0198 0.2681 -0.1784 41 FE2 2pz -0.0014 0.0007 -0.0023 -0.0028 -0.0104 0.0037 0.0005 -0.0030 0.0027 -0.0052 42 FE2 2pz -0.0100 0.0049 -0.0168 -0.0203 -0.0763 0.0274 0.0040 -0.0220 0.0202 -0.0384 43 FE2 2pz -0.0085 0.0038 -0.0034 0.0006 -0.0130 0.0064 -0.0114 -0.0434 -0.0286 -0.0184 44 FE2 2pz 0.1769 -0.1009 0.1212 0.0930 0.6615 -0.2837 0.0837 1.1738 0.2026 0.7784 45 FE2 2pz -0.1331 -0.1697 -2.9385 -0.6777 -2.0469 0.4003 0.7263 2.1375 1.4302 0.9108 46 FE2 3d0 0.0022 0.0039 0.0681 0.0058 -0.0102 0.0003 -0.0220 -0.0262 0.0240 -0.0006 47 FE2 3d0 -0.0025 0.0057 0.0343 -0.0011 -0.0686 -0.0010 -0.0490 0.0105 -0.0474 -0.0155 48 FE2 3d0 0.0615 -0.1287 -0.4929 -0.2821 0.8131 0.1784 1.1156 0.9831 0.8442 0.3487 49 FE2 3d1+ -0.0010 0.0495 -0.0018 0.0061 -0.0060 -0.0124 -0.0044 -0.0048 -0.0058 0.0131 50 FE2 3d1+ 0.0338 0.0026 -0.0041 0.0101 0.0019 0.0047 0.0011 0.0013 0.0039 -0.0119 51 FE2 3d1+ -0.0331 -0.3136 0.0577 -0.2675 -0.0199 -0.0181 0.0921 0.0471 0.0634 -0.1064 52 FE2 3d2+ -0.0442 -0.0301 0.0060 -0.0105 0.0001 -0.0073 0.0064 0.0033 -0.0004 -0.0032 53 FE2 3d2+ 0.0175 -0.0290 0.0052 -0.0039 0.0015 0.0108 0.0103 0.0106 0.0083 -0.0101 54 FE2 3d2+ -0.3932 0.3236 -0.0710 0.0671 -0.0071 -0.2466 -0.1500 -0.2174 -0.0741 0.2158 55 FE2 4f0 0.0008 0.0004 0.0021 0.0004 -0.0007 -0.0003 -0.0013 0.0003 -0.0015 -0.0007 56 FE2 4f1+ 0.0012 0.0005 0.0002 -0.0017 0.0014 0.0010 -0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ -0.0012 -0.0014 0.0006 -0.0013 0.0008 0.0007 -0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 0.0001 0.0000 -0.0009 0.0007 59 H1 1s 0.0307 -0.0491 -0.0142 0.0066 0.0121 0.0137 -0.0232 0.0118 -0.0804 -0.0108 60 H1 1s -0.3002 0.2836 0.0452 -0.1424 0.1422 -0.0941 -0.0881 0.1622 -0.2320 -0.2159 61 H23 1s -0.0081 0.0398 -0.0244 -0.0001 0.0469 -0.0510 -0.0051 0.0490 -0.1290 -0.0516 62 H23 1s 0.2202 -0.2676 0.0527 0.1215 -0.1203 0.0418 -0.3065 0.0542 -0.5821 -0.2947 63 O1 1s 0.0464 -0.0392 0.0007 0.0277 -0.0153 -0.0120 -0.0471 -0.0178 -0.0435 -0.0036 64 O1 1s -0.0515 0.0371 0.0150 -0.0427 0.0526 0.0554 0.1234 0.0694 0.1405 0.0237 65 O1 2px -0.0778 0.1172 0.0253 -0.0201 -0.0416 -0.0464 -0.0143 -0.0207 0.0615 -0.0639 66 O1 2px -0.0311 0.1282 0.0297 -0.0098 -0.0380 -0.0808 0.0336 -0.0540 0.1820 -0.0607 67 O1 2px 1.5485 -1.5958 -0.1701 0.7590 -0.0725 0.2548 -0.2951 -0.2000 -0.8634 0.8718 68 O1 2pz 0.0165 0.0185 0.0545 0.0504 -0.0926 0.0300 0.0214 0.0501 -0.0418 -0.0551 69 O1 2pz 0.0157 0.0184 0.0833 0.0449 -0.2205 0.0463 0.0161 0.0831 -0.0925 -0.0519 70 O1 2pz -0.2293 -0.3198 -0.4068 -0.3323 0.6910 -0.7245 -0.5241 -1.1841 0.1603 0.3359 71 O1 3d0 0.0020 0.0016 0.0002 0.0014 -0.0023 -0.0029 -0.0006 -0.0033 0.0013 0.0027 72 O1 3d1+ -0.0003 -0.0010 -0.0014 -0.0003 0.0025 -0.0024 -0.0041 -0.0063 -0.0026 -0.0051 73 O1 3d2+ -0.0016 0.0017 -0.0014 -0.0028 0.0028 -0.0005 -0.0003 0.0035 -0.0090 -0.0052 74 O23 1s -0.0173 0.0351 0.0119 -0.0238 0.0427 -0.0139 -0.0444 0.0318 -0.0532 -0.0982 75 O23 1s -0.0487 -0.0213 0.0152 0.0575 -0.1250 0.0262 0.0922 -0.0851 0.1283 0.4061 76 O23 2px 0.0844 0.0385 -0.0178 -0.0910 0.1248 -0.0454 0.1046 0.0942 0.0029 -0.0495 77 O23 2px 0.1150 0.0458 -0.0146 -0.1390 0.1738 -0.0787 0.1335 0.1723 -0.0578 -0.1315 78 O23 2px 0.1047 -0.1734 -0.1336 1.3007 -1.9632 0.2500 -1.0596 -1.6381 -0.3860 1.1450 79 O23 2py -0.1088 0.0917 -0.0391 0.0497 0.0576 -0.0859 0.0492 0.0541 -0.0822 0.1234 80 O23 2py -0.0931 0.1109 -0.0361 0.0753 -0.0416 -0.1280 -0.0042 0.0774 -0.2801 0.1674 81 O23 2py 1.1721 -1.4800 0.2139 -0.2158 -0.8118 0.9487 0.0178 -0.5954 1.0934 -0.7204 82 O23 2pz -0.0129 -0.0100 0.1077 -0.1187 -0.1391 0.0063 -0.0115 0.0395 -0.0658 -0.0476 83 O23 2pz -0.0128 0.0004 0.1667 -0.1883 -0.3038 0.0530 -0.0093 0.1066 -0.1259 -0.0366 84 O23 2pz 0.1585 0.3777 -0.8621 1.6247 0.8996 -0.3172 -0.5203 -0.9014 0.2656 -0.8714 85 O23 3d2- 0.0032 -0.0037 -0.0029 0.0028 0.0000 -0.0024 -0.0019 0.0020 -0.0163 -0.0037 86 O23 3d1- -0.0016 -0.0035 0.0036 -0.0020 -0.0057 -0.0010 0.0085 0.0059 0.0025 0.0141 87 O23 3d0 -0.0022 -0.0012 0.0015 -0.0012 0.0010 0.0049 0.0005 -0.0011 0.0041 -0.0009 88 O23 3d1+ 0.0027 0.0045 0.0009 -0.0033 -0.0009 0.0067 0.0000 0.0037 0.0022 0.0104 89 O23 3d2+ 0.0033 -0.0022 0.0017 -0.0015 -0.0003 -0.0011 0.0022 -0.0011 0.0107 0.0020 90 N12 1s -0.0060 -0.0026 0.0040 -0.0008 -0.0142 -0.0022 0.0017 0.0661 -0.0311 0.0108 91 N12 2px 0.0562 -0.0163 -0.0162 -0.0739 -0.0368 -0.2201 -0.0300 -0.1579 0.0268 0.0973 92 N12 2px 0.2982 -0.2137 -0.0967 -0.1912 -0.0127 -0.6048 0.0307 -0.4706 0.1500 0.3503 93 N12 2py -0.0188 0.0029 -0.0254 0.0853 0.0594 0.1481 -0.1106 -0.0652 0.0527 0.0381 94 N12 2py -0.1444 0.1347 -0.1830 0.3632 0.0923 0.4034 -0.2757 -0.2511 0.1116 0.2856 95 N12 2pz 0.0333 -0.0209 0.0433 -0.0348 -0.0130 -0.0123 0.2338 -0.1676 -0.0901 -0.0994 96 N12 2pz 0.0819 -0.0586 0.1433 -0.1241 -0.0773 0.0008 0.6178 -0.4474 -0.2179 -0.4449 97 N3 1s -0.0003 0.0017 0.0016 -0.0049 -0.0112 -0.0084 -0.0033 0.0244 -0.0184 0.0153 98 N3 2px -0.0151 0.0152 0.0164 0.0202 -0.0082 0.0875 0.0408 -0.0821 -0.0606 0.1052 99 N3 2px -0.0003 0.0231 0.0893 0.0832 -0.1037 0.2307 0.0205 -0.2707 -0.2156 0.3384 100 N3 2pz -0.0146 0.0310 0.0054 0.0157 0.0390 0.0736 0.0591 -0.0859 -0.0078 -0.0214 101 N3 2pz -0.0737 0.1016 0.0354 0.0261 0.0264 0.2101 0.1108 -0.2224 -0.0294 -0.0736 102 N45 1s -0.0017 -0.0111 -0.0008 0.0134 0.0748 -0.0109 0.0068 0.0042 -0.0162 0.0251 103 N45 2px 0.1913 0.1702 0.0309 0.2008 -0.1070 -0.0583 0.0302 0.0222 0.0296 -0.0972 104 N45 2px 0.7128 0.3784 0.0810 0.5701 -0.2789 -0.1335 0.1807 0.0566 0.0977 -0.3501 105 N45 2py -0.1094 -0.1368 0.0922 0.0197 -0.0916 -0.0080 -0.0187 0.0055 0.0118 -0.1302 106 N45 2py -0.4429 -0.3227 0.1846 0.0110 -0.1293 -0.0671 -0.0212 -0.0998 -0.0363 -0.3891 107 N45 2pz -0.0690 -0.0763 0.2648 0.1440 0.1746 -0.1049 0.0391 0.0231 0.0737 0.0403 108 N45 2pz -0.1305 -0.2793 0.6859 0.5311 1.3272 -0.3902 0.5278 0.4279 0.6581 0.1960 109 N6 1s 0.0025 0.0062 0.0002 0.0138 0.0229 -0.0149 -0.0027 -0.0078 -0.0199 0.0312 110 N6 2px -0.0100 -0.0371 -0.0415 0.1629 0.0003 -0.0699 0.0578 0.0046 0.0066 0.0577 111 N6 2px -0.0214 -0.0846 -0.0939 0.5231 -0.1322 -0.3082 0.0732 -0.0469 -0.0191 0.3676 112 N6 2pz 0.0959 0.0772 0.1200 -0.0736 0.0906 0.0407 -0.0622 -0.0303 -0.0109 0.0815 113 N6 2pz 0.2932 0.1917 0.3146 -0.2454 0.5084 0.0808 -0.0748 -0.0111 0.0647 0.4457 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0490 0.0756 0.0876 0.1145 0.1207 0.1555 0.1591 0.1948 0.2037 0.2178 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0343 -0.0098 0.0658 0.0007 -0.0804 -0.0180 0.0347 -0.0062 -0.0103 -0.0074 2 FE1 1s -0.0674 -0.0190 0.1259 0.0103 -0.1582 -0.0167 0.0479 0.0028 -0.0138 -0.0124 3 FE1 1s -0.1104 -0.0368 0.2373 -0.0399 -0.2673 -0.1466 0.2112 -0.0848 -0.0624 -0.0353 4 FE1 1s 0.7465 0.7903 -1.8474 1.2403 0.2560 2.1105 -2.5675 0.2275 0.4263 0.1799 5 FE1 1s -1.5059 4.5984 -5.0663 4.8807 -6.7122 -3.4185 5.9349 3.8993 -2.9885 -2.3251 6 FE1 1s -0.1811 0.5316 -0.5302 0.5015 -0.4121 -0.2501 0.4928 0.3309 -0.0513 -0.1050 7 FE1 2px 0.0020 0.0046 0.0028 0.0029 -0.0005 -0.0134 -0.0099 -0.0025 0.0057 -0.0005 8 FE1 2px 0.0147 0.0331 0.0206 0.0208 -0.0033 -0.0973 -0.0718 -0.0180 0.0415 -0.0039 9 FE1 2px 0.0124 0.0320 0.0295 0.0272 0.0051 -0.0739 -0.0553 -0.0124 0.0441 -0.0198 10 FE1 2px -0.1916 -0.8055 -0.6474 -0.3866 -0.2072 0.9700 0.7851 0.0951 -0.6996 0.3168 11 FE1 2px -0.4115 0.3678 -0.6779 -0.6425 -0.4163 -0.7156 -0.6064 0.1708 -0.0123 -0.4919 12 FE1 2pz -0.0007 -0.0004 0.0025 -0.0021 0.0006 -0.0079 0.0119 0.0004 0.0005 -0.0005 13 FE1 2pz -0.0048 -0.0028 0.0185 -0.0156 0.0042 -0.0578 0.0869 0.0028 0.0039 -0.0034 14 FE1 2pz -0.0211 0.0151 -0.0015 0.0102 -0.0246 -0.0582 0.0879 0.0406 0.0126 -0.0065 15 FE1 2pz 0.3355 -0.6546 0.1088 -0.8574 1.7242 0.5223 -1.1602 -0.7422 -0.3858 0.2136 16 FE1 2pz 0.6609 -1.5436 1.5912 -1.4622 1.5137 0.8088 -1.5205 -1.2571 0.5564 0.4990 17 FE1 3d0 -0.0077 0.0187 -0.0207 0.0269 -0.0518 0.0340 -0.0364 -0.0929 -0.0269 -0.0061 18 FE1 3d0 0.0098 0.0557 -0.0708 0.0508 -0.0543 0.0259 -0.0231 -0.1248 -0.0306 -0.0056 19 FE1 3d0 -0.4764 -0.2446 0.9542 -0.0398 -0.2560 -0.2218 0.5476 3.1752 1.3938 0.1138 20 FE1 3d1+ 0.0188 -0.0004 0.0013 -0.0053 -0.0042 -0.0476 -0.0267 -0.0046 -0.0050 -0.0305 21 FE1 3d1+ 0.0205 0.0094 -0.0001 -0.0297 -0.0082 0.0206 0.0263 -0.0019 -0.0483 -0.0241 22 FE1 3d1+ -0.2874 -0.0696 -0.0126 0.0852 0.0924 0.1502 -0.0422 -0.0326 0.2728 -0.3319 23 FE1 3d2+ 0.0076 0.0158 0.0023 0.0015 0.0011 0.0214 0.0239 0.0052 -0.0499 -0.0031 24 FE1 3d2+ 0.0270 0.0111 0.0056 0.0206 -0.0008 -0.0213 0.0082 0.0053 -0.0467 0.0467 25 FE1 3d2+ -0.5384 -0.1573 -0.1282 -0.1592 0.0330 -0.1098 -0.3729 0.0939 0.7261 -0.1319 26 FE1 4f0 -0.0013 0.0009 0.0003 0.0010 -0.0017 0.0010 0.0001 0.0017 0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0004 -0.0002 0.0004 0.0012 -0.0001 -0.0004 -0.0005 -0.0001 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 -0.0001 -0.0003 -0.0003 0.0008 0.0007 0.0005 -0.0013 0.0017 29 FE1 4f3+ -0.0002 -0.0004 0.0005 0.0007 -0.0014 0.0012 -0.0018 -0.0010 -0.0005 0.0000 30 FE2 1s -0.0280 0.0225 -0.0240 0.0260 -0.0076 0.0097 -0.0099 -0.0166 0.0129 0.0053 31 FE2 1s -0.0607 0.0461 -0.0514 0.0607 -0.0256 0.0305 -0.0363 -0.0428 0.0212 0.0122 32 FE2 1s -0.0800 0.0762 -0.0732 0.0569 0.0205 -0.0167 0.0420 -0.0191 0.0709 0.0136 33 FE2 1s 0.5378 -0.3497 0.4129 0.1635 -1.1946 1.3319 -1.9554 -1.1408 -1.1426 -0.1314 34 FE2 1s 0.3849 -4.8252 6.1099 -5.3151 6.3512 2.1614 -4.2947 -3.2675 3.1859 2.2634 35 FE2 1s 0.4140 -0.5105 0.3439 -0.5745 0.7239 0.1361 -0.3392 -0.5319 0.1042 0.1313 36 FE2 2px 0.0020 -0.0101 0.0000 0.0164 0.0024 -0.0011 0.0011 -0.0024 0.0042 -0.0017 37 FE2 2px 0.0144 -0.0749 -0.0002 0.1213 0.0175 -0.0079 0.0082 -0.0180 0.0309 -0.0125 38 FE2 2px -0.0071 -0.0526 0.0005 0.0683 0.0182 -0.0090 -0.0036 -0.0092 0.0171 -0.0382 39 FE2 2px 0.1730 1.2529 0.2568 -1.3329 -0.2333 0.1423 -0.0471 0.1576 -0.2848 0.7162 40 FE2 2px 1.0094 0.1255 0.4075 0.5229 0.0771 0.7680 0.5814 -0.0694 0.1118 -0.1472 41 FE2 2pz 0.0001 -0.0005 0.0019 0.0040 -0.0107 0.0072 -0.0092 0.0032 -0.0042 -0.0022 42 FE2 2pz 0.0007 -0.0040 0.0140 0.0297 -0.0790 0.0534 -0.0684 0.0241 -0.0308 -0.0166 43 FE2 2pz -0.0086 0.0379 -0.0329 0.0541 -0.0700 0.0234 -0.0167 0.0185 0.0000 -0.0084 44 FE2 2pz 0.1625 -0.5735 0.3230 -0.8470 1.3235 0.0711 -0.4800 -1.5794 -0.3184 0.2625 45 FE2 2pz 0.5501 -1.5259 1.5819 -1.6772 2.0652 0.5915 -1.2372 -1.0754 0.6601 0.5593 46 FE2 3d0 -0.0113 0.0200 -0.0022 0.0199 -0.0432 0.0114 -0.0025 -0.0438 0.0138 0.0031 47 FE2 3d0 0.0197 0.0267 -0.0192 0.0172 -0.0121 0.0322 -0.0276 -0.0504 0.0112 0.0036 48 FE2 3d0 0.1024 -1.1080 0.3782 -0.9407 1.2479 -0.3265 -0.3118 0.3406 -1.3313 -0.1799 49 FE2 3d1+ -0.0156 0.0124 -0.0142 -0.0455 -0.0167 -0.0008 -0.0095 -0.0034 0.0446 0.0365 50 FE2 3d1+ 0.0038 -0.0341 0.0126 0.0451 0.0097 0.0010 -0.0055 -0.0096 0.0533 0.0111 51 FE2 3d1+ 0.3642 0.2496 -0.0834 0.1599 -0.0996 -0.2493 0.0734 0.2244 -1.4463 0.3085 52 FE2 3d2+ 0.0022 0.0224 -0.0119 -0.0145 -0.0080 -0.0269 -0.0088 0.0064 -0.0857 -0.0222 53 FE2 3d2+ 0.0235 0.0082 0.0062 0.0327 0.0091 -0.0336 -0.0102 0.0121 -0.0639 0.0343 54 FE2 3d2+ -0.1767 -0.3635 0.1912 -0.1000 0.0400 0.8562 0.3449 -0.2276 2.0581 0.4575 55 FE2 4f0 0.0007 0.0006 -0.0010 0.0010 0.0004 -0.0003 0.0011 0.0009 0.0010 0.0002 56 FE2 4f1+ -0.0003 -0.0001 0.0007 0.0015 0.0010 0.0000 0.0000 -0.0004 -0.0001 -0.0038 57 FE2 4f2+ -0.0002 -0.0008 0.0009 0.0015 0.0009 0.0000 -0.0005 -0.0003 0.0012 -0.0028 58 FE2 4f3+ 0.0000 0.0011 -0.0006 0.0019 -0.0020 0.0014 -0.0020 -0.0004 -0.0010 -0.0004 59 H1 1s -0.0068 0.0012 -0.0018 -0.0297 0.0842 -0.0182 0.0417 0.0291 -0.0046 -0.1603 60 H1 1s 0.0967 0.0151 -0.0845 -0.3220 0.7837 -0.1301 0.5731 0.0986 0.1649 -2.2053 61 H23 1s 0.0742 -0.0184 -0.0326 -0.0423 0.1035 -0.0731 0.0668 0.0716 0.0335 0.1711 62 H23 1s 0.4962 -0.0613 -0.3555 -0.3204 0.8554 -0.9572 0.8393 0.3414 0.1488 2.2164 63 O1 1s 0.0097 0.0039 -0.0234 -0.0513 0.0716 0.0009 0.0602 -0.0115 -0.0174 -0.0257 64 O1 1s -0.0017 -0.0852 0.1377 0.5405 -0.3721 -0.0520 -0.6077 -0.0329 0.0317 0.2094 65 O1 2px 0.0658 0.0154 -0.0396 -0.0415 -0.0012 -0.0117 0.0112 -0.0016 -0.0470 0.2205 66 O1 2px 0.1140 -0.0092 -0.0311 -0.1220 -0.0744 -0.0154 0.0325 0.0920 -0.1879 0.7177 67 O1 2px -0.4377 -0.2846 0.3861 0.5793 -0.5989 0.2211 -0.9990 0.1966 -0.6015 1.8075 68 O1 2pz -0.0482 -0.0119 -0.0295 -0.0739 -0.0907 -0.0855 0.0020 0.0349 0.0164 -0.0010 69 O1 2pz -0.0873 0.0014 -0.1625 -0.1371 -0.2053 -0.1997 0.0051 0.0915 0.0447 0.0165 70 O1 2pz 0.7301 0.7590 3.0127 -0.3324 1.1052 1.2936 -0.2552 -0.2382 1.7911 0.8243 71 O1 3d0 -0.0003 -0.0005 -0.0007 -0.0018 -0.0074 0.0129 -0.0076 -0.0020 0.0078 0.0071 72 O1 3d1+ 0.0008 0.0061 0.0151 -0.0040 -0.0026 -0.0030 -0.0004 -0.0018 0.0000 -0.0012 73 O1 3d2+ 0.0025 -0.0008 -0.0010 -0.0023 0.0077 0.0003 -0.0022 0.0065 0.0038 -0.0162 74 O23 1s 0.0780 0.0047 -0.0619 -0.0131 0.1109 -0.0919 0.0568 -0.0535 0.0468 0.0372 75 O23 1s -0.3134 0.0438 0.1632 -0.0651 -0.7478 0.9302 -0.5625 0.2071 -0.2789 -0.2844 76 O23 2px 0.0757 0.0082 -0.0181 -0.0053 -0.1112 0.0152 -0.0394 -0.0040 0.1954 0.0667 77 O23 2px 0.2078 0.0552 -0.1219 -0.0781 -0.2136 0.0940 -0.0410 -0.0645 0.4814 0.2057 78 O23 2px -1.6082 -0.8407 0.3317 0.6664 1.4715 -0.8410 0.5819 -0.4912 1.4718 1.4787 79 O23 2py -0.0375 0.0236 0.0283 0.0135 -0.0754 0.0060 0.0156 0.0677 -0.1723 0.1987 80 O23 2py 0.0356 0.1451 -0.0857 0.0501 -0.1244 -0.0325 0.0804 0.0316 -0.5008 0.6738 81 O23 2py 0.9037 0.5322 -0.5895 -0.6580 0.7466 -1.4109 1.4798 -0.3470 -0.9219 1.3258 82 O23 2pz 0.0543 0.0008 0.1286 0.0847 -0.0580 0.0194 0.1420 0.0775 -0.0053 -0.0298 83 O23 2pz 0.1461 0.1037 0.1545 0.2371 -0.0783 0.0591 0.3064 0.1986 0.0111 -0.0788 84 O23 2pz -1.5550 -2.6435 1.2168 -1.7973 0.4407 0.0646 -1.7394 -0.1055 1.3566 0.6129 85 O23 3d2- 0.0082 -0.0018 -0.0032 -0.0113 0.0092 0.0041 0.0023 0.0178 -0.0138 0.0144 86 O23 3d1- 0.0050 0.0148 -0.0089 0.0003 0.0108 -0.0032 -0.0106 0.0036 0.0003 -0.0031 87 O23 3d0 -0.0003 0.0014 0.0001 0.0110 -0.0109 0.0080 -0.0206 -0.0057 -0.0140 -0.0090 88 O23 3d1+ 0.0048 0.0010 -0.0038 0.0079 0.0080 0.0105 0.0044 0.0022 0.0057 0.0018 89 O23 3d2+ 0.0002 0.0074 -0.0020 -0.0101 -0.0107 0.0077 0.0072 -0.0043 -0.0170 -0.0096 90 N12 1s -0.0022 -0.0148 0.0566 -0.0186 -0.0273 -0.0560 -0.0135 -0.0245 0.0182 0.0052 91 N12 2px 0.1370 -0.1806 -0.1208 0.0483 -0.0074 -0.0738 -0.0517 0.0292 -0.0245 -0.0400 92 N12 2px 0.5551 -0.8388 -0.4569 0.1477 0.0553 -0.1529 -0.2214 0.4815 -0.3377 -0.1418 93 N12 2py 0.0928 0.0694 -0.0607 -0.0153 0.0572 0.0683 -0.0451 0.0871 0.0581 0.0368 94 N12 2py 0.1481 0.0673 -0.1452 -0.2348 0.4637 0.8822 -0.2677 1.0574 0.4788 0.0567 95 N12 2pz -0.1098 0.0561 -0.0178 0.0381 0.1317 0.0504 -0.0179 -0.1613 -0.0097 0.0856 96 N12 2pz -0.2577 0.1945 -0.2894 0.0577 0.7875 0.7929 -0.2229 -1.6455 -0.5956 0.3460 97 N3 1s -0.0071 -0.0205 0.0274 -0.0055 -0.0051 0.0390 0.0436 -0.0088 -0.0100 0.0008 98 N3 2px 0.1372 -0.0858 0.0425 -0.0358 -0.0719 -0.0439 0.0234 -0.0560 -0.0136 -0.0084 99 N3 2px 0.4219 -0.3756 0.0113 -0.1838 -0.4783 0.0094 0.5044 -0.6521 -0.3239 -0.1590 100 N3 2pz 0.0811 0.0055 -0.0718 -0.0423 -0.0001 -0.0176 -0.0545 -0.0950 -0.0016 -0.0583 101 N3 2pz 0.2911 0.0475 -0.2985 -0.1201 0.1091 -0.2809 -0.6356 -0.7044 0.0132 -0.1259 102 N45 1s 0.0062 0.0090 -0.0307 0.0621 -0.0008 -0.0012 0.0419 -0.0145 0.0081 0.0134 103 N45 2px 0.1133 0.0466 0.1365 0.0323 0.0529 -0.0179 -0.0463 0.0336 -0.1079 -0.0537 104 N45 2px 0.4961 0.3865 0.5969 0.2382 0.2079 -0.3107 -0.3394 0.3870 -1.3173 -0.4156 105 N45 2py 0.0338 -0.1003 0.0283 -0.1308 -0.0165 0.0461 -0.0413 0.0386 -0.0117 0.0212 106 N45 2py -0.1107 -0.4398 0.0770 -0.8977 -0.2531 0.4136 -0.3020 0.3982 0.4564 0.0592 107 N45 2pz 0.0340 -0.0141 0.0492 -0.0061 0.0309 0.0438 -0.0285 0.0326 0.0342 -0.0387 108 N45 2pz 0.2195 -0.7761 0.6093 -0.2376 0.7785 0.2317 -0.1799 0.1025 0.0979 -0.0908 109 N6 1s -0.0243 0.0362 -0.0243 -0.0311 -0.0074 -0.0209 -0.0035 -0.0042 -0.0026 -0.0121 110 N6 2px 0.0151 0.0746 -0.0320 0.0046 -0.0187 -0.0026 0.0270 -0.0130 0.0441 0.0241 111 N6 2px 0.0063 0.5271 -0.1442 -0.3371 -0.0743 0.0102 0.1472 -0.2750 0.4498 0.0364 112 N6 2pz -0.1080 -0.0446 0.0061 -0.0216 0.0317 -0.0281 -0.0403 0.0335 -0.0419 0.0622 113 N6 2pz -0.4628 -0.2148 0.0964 -0.5884 0.3277 -0.2956 -0.3261 0.1855 -0.6828 0.1389 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2617 0.2819 0.3135 0.3435 0.3648 0.3853 0.6465 0.7186 0.7869 0.8003 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0042 0.0022 0.0190 -0.0157 0.0904 0.0309 0.0308 -0.0031 -0.0045 0.0051 2 FE1 1s 0.0024 -0.0006 0.0389 -0.0280 0.1647 0.0546 0.0908 -0.0069 0.0038 -0.0020 3 FE1 1s 0.0408 0.0294 0.0649 -0.0709 0.3963 0.1425 -0.0017 -0.0097 -0.0780 0.0712 4 FE1 1s -0.5518 -0.3846 -0.1239 0.4303 -2.5487 -1.7280 0.3551 0.0631 0.8526 0.5134 5 FE1 1s 2.7176 3.1099 1.0836 2.0646 -3.1117 12.7440 1.7727 -0.3413 -3.0288 -3.3314 6 FE1 1s 0.0962 0.1888 -0.2930 0.1994 -0.2829 0.7800 -0.0745 -0.0387 -0.0630 -0.0331 7 FE1 2px -0.0013 -0.0019 0.0000 -0.0176 -0.0034 0.0043 0.0022 0.0043 0.0145 -0.0033 8 FE1 2px -0.0091 -0.0138 0.0003 -0.1288 -0.0250 0.0319 0.0160 0.0318 0.1085 -0.0250 9 FE1 2px -0.0340 -0.0059 0.0011 -0.1341 -0.0281 0.0240 -0.0081 -0.0180 -0.0680 0.0185 10 FE1 2px 0.9496 -0.6455 -0.0525 2.1881 0.4790 -0.3954 0.0753 0.3689 0.2753 -0.0790 11 FE1 2px -0.0376 0.4908 -0.0566 1.0501 0.2252 -0.5664 -0.1083 -0.3492 -0.4162 0.0974 12 FE1 2pz 0.0019 0.0015 -0.0029 0.0034 -0.0167 0.0066 0.0127 -0.0006 0.0074 0.0046 13 FE1 2pz 0.0141 0.0106 -0.0215 0.0251 -0.1220 0.0488 0.0949 -0.0043 0.0553 0.0348 14 FE1 2pz 0.0126 0.0101 -0.0399 0.0385 -0.1716 0.0021 -0.0662 0.0073 -0.0222 -0.0842 15 FE1 2pz -0.0457 -0.0759 1.4774 -0.7595 3.2901 0.1352 0.4633 -0.0968 -0.4191 0.1350 16 FE1 2pz -0.5194 -0.7133 0.0713 -0.5869 0.7914 -3.0455 -0.4853 0.1201 0.5197 0.7972 17 FE1 3d0 0.0083 0.0201 -0.0613 0.0270 -0.0506 0.0621 -0.1502 0.0160 -0.0457 -0.3396 18 FE1 3d0 0.0024 0.0181 -0.0835 0.0024 0.0254 0.0260 0.2034 -0.0215 0.0600 0.5003 19 FE1 3d0 -0.5083 -0.8489 -0.7213 -0.1351 -1.2353 -2.8621 -1.2324 0.2550 1.0275 -0.0977 20 FE1 3d1+ -0.0820 0.0159 0.0045 0.0144 -0.0006 0.0035 -0.0111 -0.0276 -0.1632 0.0688 21 FE1 3d1+ -0.0836 0.0013 0.0009 0.0548 0.0169 -0.0192 0.0551 0.0976 0.5011 -0.1628 22 FE1 3d1+ 1.6827 0.7292 -0.1109 -2.3293 -0.3712 -0.0877 -0.1321 -0.5202 -0.7882 0.1940 23 FE1 3d2+ -0.0729 -0.0685 -0.0034 -0.0040 -0.0103 0.0004 0.0016 0.0557 0.0240 0.0091 24 FE1 3d2+ -0.1048 -0.0765 0.0060 -0.0038 -0.0075 0.0384 -0.0259 -0.1165 -0.1799 0.0046 25 FE1 3d2+ 2.3021 1.8571 -0.0364 0.4999 0.2970 -0.5769 0.0395 -0.2885 0.1637 0.0530 26 FE1 4f0 -0.0004 -0.0006 -0.0029 -0.0007 0.0019 -0.0014 -0.0037 0.0005 -0.0003 -0.0047 27 FE1 4f1+ 0.0002 0.0002 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 -0.0019 0.0012 28 FE1 4f2+ 0.0003 0.0014 0.0001 0.0036 0.0010 -0.0006 0.0003 0.0007 0.0008 0.0000 29 FE1 4f3+ -0.0010 -0.0006 0.0006 -0.0005 0.0031 -0.0003 0.0004 -0.0001 0.0001 0.0011 30 FE2 1s -0.0057 0.0010 -0.0977 0.0005 -0.0027 -0.0201 0.0121 0.0015 0.0051 -0.0015 31 FE2 1s -0.0105 0.0040 -0.2044 -0.0012 -0.0041 -0.0558 0.0766 0.0025 -0.0104 -0.0426 32 FE2 1s -0.0257 -0.0050 -0.3473 0.0110 -0.0172 -0.0169 -0.1816 0.0096 0.1169 0.1641 33 FE2 1s 0.1560 0.2367 2.7011 0.1019 -0.1337 0.7068 1.8192 -0.1872 -0.8939 -0.4203 34 FE2 1s -2.4606 -3.0624 -0.9601 -2.1457 2.9838 -12.5955 -2.1688 0.3890 3.1012 3.3166 35 FE2 1s -0.1165 -0.1837 0.0714 -0.2086 0.5169 -0.7547 -0.1316 0.0389 0.0428 0.0415 36 FE2 2px 0.0090 -0.0114 -0.0003 0.0129 0.0032 -0.0015 0.0000 -0.0187 0.0049 -0.0007 37 FE2 2px 0.0668 -0.0846 -0.0020 0.0962 0.0240 -0.0111 -0.0004 -0.1415 0.0372 -0.0056 38 FE2 2px 0.0469 -0.0419 0.0004 0.0681 0.0137 -0.0064 0.0020 0.0942 -0.0236 0.0051 39 FE2 2px -0.7493 0.3032 0.0017 -1.9715 -0.4667 0.3994 -0.0644 -0.4154 -0.2178 0.0310 40 FE2 2px -0.7292 0.8356 0.0223 -0.7071 -0.1387 -0.0416 0.0372 0.6616 0.0886 -0.0619 41 FE2 2pz 0.0004 0.0022 -0.0117 0.0028 -0.0017 0.0148 -0.0240 0.0010 0.0072 0.0025 42 FE2 2pz 0.0027 0.0162 -0.0872 0.0207 -0.0129 0.1103 -0.1813 0.0079 0.0550 0.0188 43 FE2 2pz -0.0056 0.0071 -0.1452 0.0136 -0.0311 0.0107 0.0917 -0.0047 -0.0157 0.0269 44 FE2 2pz 0.0971 -0.0567 3.1800 -0.4689 1.4196 -0.5062 0.4756 -0.0813 -0.3820 0.0925 45 FE2 2pz -0.5885 -0.7378 -0.1157 -0.5741 1.0800 -2.9946 -0.0228 0.0659 0.2750 0.1590 46 FE2 3d0 -0.0154 -0.0170 0.0655 -0.0235 0.1007 -0.1068 -0.1290 0.0239 -0.0786 -0.3726 47 FE2 3d0 -0.0139 -0.0045 -0.0704 0.0039 0.0034 0.0709 0.2549 -0.0493 0.1774 0.8404 48 FE2 3d0 0.8296 0.7599 1.9522 0.0871 0.0120 3.0189 0.4234 -0.1100 -1.2583 -1.8866 49 FE2 3d1+ -0.0174 -0.0467 0.0054 -0.0133 -0.0068 0.0400 -0.0043 -0.1885 0.1088 -0.0973 50 FE2 3d1+ 0.0164 -0.0300 0.0032 0.0417 0.0073 0.0136 0.0177 0.6377 -0.3026 0.2225 51 FE2 3d1+ 0.5310 1.5646 -0.1892 -1.8363 -0.2438 -0.7293 -0.0907 -1.0544 0.1719 -0.1813 52 FE2 3d2+ 0.0414 -0.0196 -0.0144 -0.0118 0.0034 -0.0710 -0.0093 -0.0466 -0.1105 0.1364 53 FE2 3d2+ 0.0465 0.0013 0.0041 0.0071 -0.0021 0.0665 0.0205 0.2457 0.2042 -0.3015 54 FE2 3d2+ -1.8019 0.4324 0.2620 -0.0525 -0.1160 0.8788 0.0339 -0.0669 0.0020 0.2748 55 FE2 4f0 -0.0004 0.0000 0.0001 0.0004 -0.0042 -0.0025 0.0010 -0.0002 0.0023 0.0046 56 FE2 4f1+ -0.0002 -0.0017 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0019 -0.0011 0.0006 57 FE2 4f2+ 0.0022 -0.0029 -0.0002 0.0020 0.0004 0.0001 0.0000 0.0013 0.0004 -0.0003 58 FE2 4f3+ 0.0003 0.0003 -0.0030 0.0002 -0.0001 0.0009 0.0002 -0.0002 -0.0001 0.0001 59 H1 1s -0.0454 0.0247 -0.0354 -0.0113 0.0090 -0.0128 0.0844 0.0707 -0.1173 0.1261 60 H1 1s -0.6523 0.7814 -1.0151 -0.0115 1.0270 0.0858 -0.3444 -0.0817 0.1290 -0.2496 61 H23 1s 0.0520 -0.0302 -0.0636 -0.0083 0.0284 0.0759 0.1849 -0.0956 0.1536 0.1049 62 H23 1s 0.5881 -0.7393 -2.1005 -0.4596 1.9619 0.7909 -0.7096 0.1478 -0.2014 -0.1781 63 O1 1s -0.0333 0.0621 0.0117 0.0356 -0.0213 -0.0283 -0.0187 0.0153 -0.0102 -0.0062 64 O1 1s 0.4191 -0.9671 0.0656 -0.3476 -0.0985 0.1781 -0.0273 0.1363 -0.1778 0.1562 65 O1 2px 0.0423 -0.0605 0.1542 0.0161 -0.1814 -0.0532 0.0767 0.0470 -0.0525 0.0565 66 O1 2px 0.1119 -0.0911 0.4785 0.1223 -0.4950 -0.1022 0.0124 0.0836 -0.0879 -0.0721 67 O1 2px 0.9657 -2.0302 0.9969 -0.3817 -1.1412 0.2236 0.2541 0.0387 -0.0430 -0.1090 68 O1 2pz -0.0842 0.0270 0.1119 -0.1652 0.0609 0.0305 0.0042 0.0535 0.0276 -0.0274 69 O1 2pz -0.2294 0.0788 0.2474 -0.5287 0.1257 0.0091 0.0573 0.0385 -0.0622 -0.0170 70 O1 2pz -2.4710 -1.3724 -0.8546 -0.7293 -0.2045 -2.4518 -0.7593 0.6548 1.3727 1.0964 71 O1 3d0 0.0036 0.0073 0.0018 0.0029 0.0052 0.0044 -0.0243 -0.0011 0.0012 -0.0484 72 O1 3d1+ 0.0004 0.0020 0.0104 -0.0099 0.0132 -0.0026 0.0084 0.0225 0.0036 -0.0065 73 O1 3d2+ 0.0011 -0.0053 0.0034 -0.0046 -0.0093 0.0000 0.0235 0.0159 -0.0263 0.0422 74 O23 1s 0.0369 -0.0646 0.0129 -0.0194 -0.0604 -0.0255 -0.0376 -0.0085 0.0130 -0.0223 75 O23 1s -0.4548 0.9665 0.2110 0.3422 0.0634 -0.1837 0.0017 -0.1383 0.2526 0.1929 76 O23 2px 0.1007 -0.0349 -0.1576 -0.0566 0.1757 0.0987 -0.0663 -0.0940 0.1736 -0.1200 77 O23 2px 0.2119 0.0321 -0.4749 -0.1003 0.5078 0.2033 -0.0269 0.1518 -0.2718 0.1956 78 O23 2px 1.2141 -0.7591 -0.8933 -0.5155 0.9183 1.2035 -0.2064 -0.2742 0.2531 0.2616 79 O23 2py -0.0350 -0.0350 -0.2822 -0.0364 0.3033 0.0780 -0.1615 0.1232 -0.1847 0.0402 80 O23 2py -0.1009 -0.0899 -0.8597 -0.0639 0.8820 0.2077 -0.0282 -0.0041 0.0884 0.1037 81 O23 2py 0.3706 -1.8209 -1.9584 -0.5969 1.6201 0.4774 -0.4601 0.2018 -0.1961 0.1213 82 O23 2pz 0.0853 -0.0506 0.2237 0.1089 0.2201 -0.0087 0.0062 -0.0507 -0.0395 -0.0007 83 O23 2pz 0.2327 -0.1531 0.5068 0.3592 0.5440 -0.1385 0.1139 -0.0444 -0.1251 -0.0363 84 O23 2pz 0.2541 -1.1559 -2.2927 -0.2942 0.3678 -7.7263 -1.6782 -0.2651 2.2195 2.2344 85 O23 3d2- -0.0071 0.0117 0.0056 0.0099 -0.0112 -0.0058 0.0424 -0.0089 0.0148 0.0593 86 O23 3d1- 0.0094 0.0111 -0.0175 -0.0073 -0.0281 0.0079 -0.0084 0.0377 0.0286 0.0035 87 O23 3d0 -0.0066 -0.0071 -0.0007 -0.0028 0.0078 -0.0091 -0.0500 0.0090 -0.0213 -0.0643 88 O23 3d1+ -0.0135 -0.0078 -0.0072 0.0151 -0.0146 0.0174 -0.0077 -0.0154 0.0072 -0.0101 89 O23 3d2+ -0.0124 0.0125 -0.0058 0.0066 0.0091 -0.0169 -0.0271 0.0301 -0.0574 0.0065 90 N12 1s -0.0103 0.0218 -0.0055 0.0492 -0.0092 -0.0166 0.0533 0.0206 0.0994 -0.0100 91 N12 2px -0.0873 -0.0556 -0.0204 0.0572 -0.0513 -0.0729 -0.2122 0.0009 -0.1307 -0.0232 92 N12 2px -1.2383 -1.1003 0.1079 -0.0831 0.1593 -0.2419 0.1698 0.3084 0.7550 -0.0831 93 N12 2py 0.0483 0.0479 -0.0411 0.0426 -0.1080 -0.1460 -0.4314 -0.1108 -0.5573 0.0505 94 N12 2py 1.0813 0.2481 0.1107 -0.3258 0.3972 -0.9621 0.1805 0.1082 0.8094 0.0314 95 N12 2pz -0.0707 0.0288 -0.0279 0.0871 -0.0613 -0.0388 -0.2188 -0.1028 -0.3533 0.0725 96 N12 2pz -0.3915 -0.1929 0.0291 0.4106 0.4476 0.7168 0.7754 0.1593 0.5793 0.0508 97 N3 1s 0.0058 -0.0261 -0.0054 -0.0438 -0.0234 0.0048 0.0069 -0.0245 -0.0628 0.0163 98 N3 2px 0.0283 0.0348 0.0216 0.0163 0.0559 0.0682 0.1286 -0.0802 -0.1660 0.0662 99 N3 2px 0.6792 0.2001 -0.1069 0.0594 -0.1117 0.3874 0.1158 0.1341 0.2705 -0.1641 100 N3 2pz 0.0571 -0.0235 -0.0385 -0.0724 -0.0565 -0.0831 -0.0983 0.1643 0.3389 -0.0799 101 N3 2pz 0.3517 0.5183 0.0038 -0.2859 0.2138 0.2317 0.3230 -0.3792 -0.6563 0.2472 102 N45 1s -0.0138 0.0433 0.0211 -0.0303 -0.0034 -0.0205 0.0767 -0.0889 -0.0184 -0.0408 103 N45 2px 0.0365 0.0272 0.0882 -0.0430 -0.0085 0.1297 -0.3155 0.0196 0.1199 0.0954 104 N45 2px 0.8337 -0.0460 -0.2337 -0.1612 -0.2027 0.1748 0.3581 -0.7285 -0.1892 -0.5210 105 N45 2py -0.0213 0.0546 0.1723 0.0225 0.0079 0.2642 -0.5375 0.4933 0.0968 0.2590 106 N45 2py -0.4949 -0.0864 -0.0937 0.2757 -0.3625 1.3598 0.6827 -0.5428 -0.4947 -0.6826 107 N45 2pz 0.0010 -0.0826 -0.1027 0.0086 -0.0165 -0.0222 0.2960 -0.3215 -0.1161 -0.1925 108 N45 2pz -0.0435 0.0366 0.5868 0.3304 -0.0517 1.0026 -0.6747 0.6714 0.0399 0.0403 109 N6 1s 0.0183 -0.0401 0.0114 0.0275 0.0038 0.0027 0.0421 0.0825 -0.0342 -0.0180 110 N6 2px -0.0489 0.0175 -0.0896 -0.0261 -0.0143 -0.0802 0.3374 0.4048 -0.2167 -0.1196 111 N6 2px -0.3467 -0.4783 0.1404 -0.0546 0.1504 -0.3456 -0.4165 -0.7365 0.3926 0.4383 112 N6 2pz 0.0095 0.0882 -0.0514 -0.0341 -0.0099 -0.0312 0.1568 0.2992 -0.0866 -0.1033 113 N6 2pz 0.4151 0.2650 0.2136 -0.3455 -0.0895 0.2199 -0.3987 -0.6593 0.1413 -0.0199 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8316 0.8917 0.9925 1.0983 1.1526 1.1742 1.2118 1.2155 1.2453 1.2725 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0001 -0.0013 0.0019 -0.0020 0.0154 -0.0015 -0.0109 -0.0404 0.0013 0.0233 2 FE1 1s 0.0562 0.0286 0.0115 -0.0061 0.0380 -0.0015 -0.0247 -0.1005 0.0000 0.0553 3 FE1 1s -0.2510 -0.1465 -0.0251 -0.0002 0.0487 -0.0087 -0.0393 -0.1025 0.0178 0.0741 4 FE1 1s 1.4362 1.1835 0.1561 0.0348 -1.0009 -0.1767 0.3493 0.8877 -0.0347 -0.1819 5 FE1 1s -3.2183 -3.9535 -0.4707 0.0176 -0.6606 0.0513 0.1277 1.9455 0.1873 -1.7648 6 FE1 1s 0.1082 0.0437 -0.0072 -0.0205 0.1614 -0.1183 -0.0290 -0.1733 -0.0370 -0.1608 7 FE1 2px 0.0017 -0.0120 -0.0011 0.0030 0.0017 -0.0009 0.0054 -0.0018 -0.0001 -0.0044 8 FE1 2px 0.0130 -0.0904 -0.0082 0.0230 0.0128 -0.0068 0.0408 -0.0136 -0.0009 -0.0334 9 FE1 2px 0.0061 0.0425 0.0012 -0.0106 -0.0030 -0.0079 -0.0254 0.0124 0.0044 0.0281 10 FE1 2px -0.1535 0.1189 0.2085 0.1336 -0.1070 0.2452 -0.1764 -0.0693 0.1610 0.0117 11 FE1 2px -0.0941 0.4314 -0.1316 -0.0253 0.0701 -0.2174 0.1999 0.0995 -0.2660 -0.0237 12 FE1 2pz 0.0159 0.0111 0.0021 0.0000 -0.0013 0.0037 0.0021 0.0039 -0.0020 -0.0012 13 FE1 2pz 0.1189 0.0832 0.0159 -0.0001 -0.0099 0.0281 0.0160 0.0290 -0.0151 -0.0088 14 FE1 2pz 0.0001 -0.0253 -0.0062 0.0019 -0.0127 -0.0095 0.0090 0.0505 0.0065 -0.0376 15 FE1 2pz -0.7587 -0.4437 -0.0671 -0.0504 0.7865 -0.0858 -0.4022 -1.4103 0.0641 0.6993 16 FE1 2pz -0.1192 0.2913 0.0424 0.0304 0.0097 0.1826 -0.0601 -0.2669 -0.0573 0.3589 17 FE1 3d0 0.1903 0.0089 0.0027 -0.0062 0.0077 -0.0704 -0.0932 -0.3506 0.0022 0.1674 18 FE1 3d0 -0.3077 -0.0236 -0.0054 0.0171 -0.1171 0.1354 0.2326 0.8703 -0.0066 -0.4271 19 FE1 3d0 1.5175 1.0089 0.1668 0.0330 0.0643 0.3387 -0.0620 -0.4300 -0.1739 0.3705 20 FE1 3d1+ 0.0588 -0.0361 0.3061 -0.0514 -0.1165 0.2868 -0.0612 -0.0513 -0.1244 0.0061 21 FE1 3d1+ -0.0991 -0.0347 -0.6309 0.0772 0.2572 -0.6329 0.0946 0.1168 0.2863 0.0269 22 FE1 3d1+ 0.1328 0.3747 0.7785 -0.2563 0.0207 -0.0439 0.2314 0.0427 0.0303 0.2672 23 FE1 3d2+ 0.0341 -0.1228 0.4148 -0.2237 0.0967 -0.2360 0.0378 0.0598 0.1288 0.0647 24 FE1 3d2+ -0.0804 0.3154 -0.8722 0.5068 -0.2130 0.5202 -0.0634 -0.1284 -0.3276 -0.1977 25 FE1 3d2+ 0.2086 -0.2457 1.1616 -0.6255 0.1212 -0.3053 0.1110 0.0744 0.5159 0.5344 26 FE1 4f0 0.0034 0.0015 0.0003 0.0002 -0.0024 0.0005 0.0020 0.0065 -0.0002 -0.0025 27 FE1 4f1+ 0.0012 -0.0009 0.0006 0.0012 0.0006 -0.0012 0.0002 0.0000 -0.0006 0.0005 28 FE1 4f2+ 0.0003 -0.0014 0.0018 0.0010 -0.0008 0.0022 0.0015 -0.0011 -0.0009 -0.0011 29 FE1 4f3+ -0.0001 0.0005 -0.0002 0.0000 0.0003 -0.0012 -0.0005 -0.0030 0.0004 0.0029 30 FE2 1s 0.0148 0.0143 0.0035 0.0014 -0.0099 0.0096 0.0166 0.0546 -0.0013 -0.0218 31 FE2 1s 0.0302 0.0249 0.0087 0.0038 -0.0259 0.0283 0.0481 0.1609 0.0029 -0.0481 32 FE2 1s 0.0731 0.0873 0.0095 0.0017 -0.0151 0.0126 0.0185 0.0486 -0.0338 -0.0989 33 FE2 1s -1.0089 -0.7492 -0.1299 -0.0274 -0.4140 -0.5974 -0.2147 -0.7252 0.2266 0.6068 34 FE2 1s 3.0592 3.7455 0.4758 0.0068 0.2110 -0.1599 -0.1940 -2.1731 -0.3166 1.6172 35 FE2 1s -0.1163 -0.0286 0.0011 0.0132 0.0493 0.1783 0.0387 0.2335 0.0798 0.2004 36 FE2 2px 0.0015 -0.0071 0.0058 0.0046 0.0004 0.0011 0.0071 -0.0012 -0.0044 -0.0037 37 FE2 2px 0.0114 -0.0543 0.0444 0.0356 0.0028 0.0085 0.0550 -0.0095 -0.0340 -0.0283 38 FE2 2px -0.0088 0.0404 -0.0233 -0.0549 -0.0075 0.0025 -0.0484 0.0037 0.0399 0.0175 39 FE2 2px 0.0952 -0.0606 -0.1078 0.5619 -0.0047 0.0536 -0.0347 -0.0294 0.1321 0.0202 40 FE2 2px -0.1709 0.2285 -0.1504 -0.2995 0.0053 -0.0467 -0.1796 0.1168 -0.4817 0.1090 41 FE2 2pz 0.0102 0.0055 0.0006 0.0002 -0.0032 -0.0004 0.0005 0.0013 0.0002 0.0011 42 FE2 2pz 0.0774 0.0420 0.0049 0.0012 -0.0247 -0.0030 0.0037 0.0099 0.0017 0.0089 43 FE2 2pz -0.0455 -0.0131 -0.0018 0.0012 -0.0073 0.0108 0.0210 0.0731 -0.0086 -0.0604 44 FE2 2pz -0.6660 -0.3974 -0.0614 -0.0351 0.0932 -0.4752 -0.4035 -1.4875 0.1268 0.8794 45 FE2 2pz 0.3724 0.4998 0.0589 0.0040 0.0706 0.0907 0.0201 -0.0529 0.1696 0.7108 46 FE2 3d0 0.1218 -0.0121 0.0045 0.0086 -0.1410 0.0070 0.0622 0.2175 -0.0157 -0.1291 47 FE2 3d0 -0.2657 0.0447 -0.0095 -0.0236 0.3318 -0.0663 -0.1908 -0.6909 0.0402 0.4051 48 FE2 3d0 -0.9371 -1.3758 -0.1615 -0.0093 0.1010 -0.0329 -0.1074 -0.0179 -0.0826 -0.7435 49 FE2 3d1+ -0.1591 0.1876 -0.0461 -0.3904 -0.0689 0.1234 -0.0204 -0.0408 0.0944 0.0396 50 FE2 3d1+ 0.3365 -0.3925 0.0779 0.9701 0.1669 -0.2969 0.0392 0.1109 -0.2724 -0.0993 51 FE2 3d1+ -0.3358 0.7045 0.3210 -0.2602 -0.0319 0.0495 0.5538 -0.1393 0.2942 0.3088 52 FE2 3d2+ 0.2587 -0.2812 -0.2268 -0.2376 -0.0230 0.0337 -0.0940 0.0044 0.0553 -0.0076 53 FE2 3d2+ -0.6140 0.7343 0.5320 0.5801 0.0586 -0.0890 0.2416 0.0003 -0.1917 0.0271 54 FE2 3d2+ 0.7421 -1.4376 -0.5106 -0.1388 -0.0347 0.0728 -0.8399 0.1021 0.0225 -0.0773 55 FE2 4f0 0.0003 0.0018 0.0004 0.0006 -0.0022 0.0011 0.0028 0.0081 -0.0001 -0.0036 56 FE2 4f1+ 0.0002 0.0008 0.0017 -0.0036 -0.0011 0.0022 0.0002 -0.0008 -0.0015 0.0026 57 FE2 4f2+ -0.0008 0.0019 -0.0015 -0.0037 0.0001 -0.0012 -0.0031 0.0011 0.0004 0.0007 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0005 0.0016 0.0044 0.0003 -0.0026 59 H1 1s -0.0180 0.1075 0.0866 0.3140 -0.7909 0.0107 -0.3007 -0.1852 0.7152 0.2291 60 H1 1s -0.1299 0.0858 -0.3315 -0.8994 1.4830 -0.1842 0.6227 0.4031 -1.5406 -0.5465 61 H23 1s -0.0780 -0.1516 -0.0732 -0.2696 -1.1263 -0.8875 0.3367 0.0583 -0.6929 -0.0533 62 H23 1s 0.1682 -0.1576 0.3105 0.8303 1.9546 1.8863 -0.7046 -0.2279 1.3689 -0.0073 63 O1 1s 0.0065 0.0147 0.0289 0.1312 -0.0266 0.0564 -0.0131 -0.0270 0.0156 0.0011 64 O1 1s -0.0774 0.1118 -0.0105 0.0337 -0.2214 -0.0250 -0.0563 -0.0686 0.2588 -0.0186 65 O1 2px 0.0367 -0.0050 0.0550 0.0122 0.2349 0.0717 0.0220 0.0729 -0.2979 -0.0484 66 O1 2px 0.0354 0.0055 0.0867 0.4111 -0.2236 0.0947 0.0222 -0.1087 0.1269 0.0155 67 O1 2px 0.1131 -0.0747 0.2364 0.8462 -0.9051 0.3313 -0.3583 -0.3951 1.0457 0.2040 68 O1 2pz -0.0209 0.0026 0.0862 0.0656 0.0248 -0.0809 0.0876 0.1200 0.0210 -0.2107 69 O1 2pz -0.1243 -0.1216 -0.0231 0.1922 0.1448 -0.2052 -0.0716 -0.1896 -0.0014 0.4527 70 O1 2pz 1.5924 0.8529 -0.4629 0.1170 -0.0291 0.2020 -0.3596 -0.5141 -0.2156 -0.2228 71 O1 3d0 -0.0040 0.0190 -0.0204 0.0046 0.0393 0.0003 0.0195 0.0045 -0.0766 -0.0248 72 O1 3d1+ -0.0190 -0.0148 0.0113 0.0472 0.0389 -0.0765 0.0107 -0.0198 0.0161 0.0254 73 O1 3d2+ -0.0050 0.0138 0.0236 0.0612 -0.1115 0.0113 -0.0532 -0.0198 0.0883 0.0304 74 O23 1s 0.0166 0.0041 -0.0287 -0.1304 0.0162 -0.0820 0.0129 0.0197 -0.0075 0.0223 75 O23 1s -0.1554 -0.1695 0.0036 -0.0155 -0.3434 -0.2335 0.0579 -0.0017 -0.2904 0.0170 76 O23 2px -0.1089 0.0432 -0.1394 0.0952 -0.1756 -0.1930 -0.0287 0.0250 -0.0548 0.0404 77 O23 2px 0.0529 -0.0026 0.1994 0.0427 0.1060 0.2328 -0.0151 -0.0110 -0.0766 -0.1008 78 O23 2px 0.5875 -1.4392 0.6192 0.2451 0.4942 0.7357 -0.4902 -0.1598 1.1644 0.3568 79 O23 2py 0.0956 -0.0948 0.1426 -0.0238 -0.3565 -0.1960 0.0301 -0.0225 -0.2539 0.0719 80 O23 2py -0.1622 0.0059 -0.0140 0.4414 0.2177 0.3405 0.0607 -0.0270 0.0626 -0.1867 81 O23 2py -0.4289 0.7628 -0.1001 0.7786 0.9291 0.9537 -0.1324 -0.0706 0.5796 -0.1196 82 O23 2pz 0.0328 -0.0072 -0.0804 -0.0649 -0.0831 0.1265 -0.0040 0.2141 -0.0948 -0.2279 83 O23 2pz -0.3014 -0.1763 -0.0226 -0.1964 0.0345 0.1502 -0.1601 -0.5779 0.1794 0.5105 84 O23 2pz 2.7805 3.6784 1.0364 -0.1216 0.2069 -0.3061 0.4498 -0.8536 -0.2634 1.0029 85 O23 3d2- -0.0013 -0.0465 0.0130 -0.0492 -0.1294 -0.1152 0.0470 0.0184 -0.0848 -0.0106 86 O23 3d1- 0.0353 -0.0032 -0.0284 0.0553 0.0104 -0.0432 0.0283 0.0734 0.0028 -0.0420 87 O23 3d0 0.0451 -0.0226 0.0189 -0.0061 0.0545 0.0422 -0.0289 -0.0242 0.0694 0.0138 88 O23 3d1+ -0.0097 0.0280 0.0823 0.0026 0.0055 -0.0250 0.0275 0.0442 0.0077 -0.0158 89 O23 3d2+ 0.0639 -0.0455 0.0674 0.0245 0.0785 0.0593 -0.0431 0.0015 0.0274 0.0086 90 N12 1s 0.0783 0.0117 0.0111 -0.0020 -0.0050 0.0110 -0.0006 0.0010 0.0053 0.0029 91 N12 2px -0.2964 -0.1066 -0.1803 0.0655 0.1188 -0.2504 -0.2850 0.0437 0.0606 0.0990 92 N12 2px 0.4128 0.1549 -0.2100 0.1022 0.0600 0.1119 0.1228 -0.1787 -0.1405 -0.0786 93 N12 2py -0.5044 -0.1142 0.0690 -0.0890 0.0709 -0.0910 0.2075 -0.2381 -0.0860 -0.0958 94 N12 2py 0.8532 0.3982 0.4241 -0.1358 0.1558 0.0136 -0.1333 -0.1244 0.2866 0.4069 95 N12 2pz -0.2849 -0.0495 -0.1161 0.0172 -0.0714 -0.0829 -0.0090 0.3391 0.1154 0.0220 96 N12 2pz 0.4819 0.0908 -0.0353 0.0104 -0.0134 -0.1200 -0.0210 -0.1560 0.0382 -0.1653 97 N3 1s 0.0355 0.0677 -0.0024 0.0006 0.0068 -0.0194 0.0087 0.0096 -0.0039 -0.0045 98 N3 2px 0.1649 0.2561 0.0979 -0.0173 -0.1244 0.2095 0.1036 0.0296 -0.2264 -0.0988 99 N3 2px -0.3392 -0.4355 0.0971 -0.0817 0.0416 -0.2946 -0.0063 0.1573 0.3545 0.0553 100 N3 2pz -0.2513 -0.4108 0.0637 0.0387 -0.1921 0.4048 -0.0334 -0.0802 -0.1621 -0.0461 101 N3 2pz 0.3923 0.7353 0.0969 -0.0885 0.1344 -0.4514 0.1671 0.1390 0.0573 0.0259 102 N45 1s -0.0174 -0.0528 0.0076 0.0167 0.0065 0.0007 0.0019 -0.0059 0.0182 0.0050 103 N45 2px 0.0252 0.1742 0.0093 -0.0480 -0.0054 -0.0377 -0.7074 0.4704 -0.5238 0.6915 104 N45 2px -0.3509 -0.0423 0.0686 -0.0704 0.0249 0.1090 0.8378 -0.2740 0.5631 -0.7501 105 N45 2py 0.1460 0.1695 -0.1725 -0.2244 -0.0874 0.2287 0.7001 0.1120 0.3003 0.2792 106 N45 2py -0.1333 -1.0179 -0.1540 0.1281 0.0810 0.0192 -0.7227 0.1788 -0.0905 -0.4998 107 N45 2pz -0.0417 -0.2622 -0.0019 0.2198 0.0403 0.2152 0.4778 0.4602 0.1476 0.8577 108 N45 2pz 0.1310 0.0434 -0.0762 -0.1055 0.0497 -0.1883 -0.4886 -0.4189 -0.4202 -1.1185 109 N6 1s -0.0244 0.0111 -0.0125 -0.0172 0.0017 0.0005 -0.0080 0.0033 -0.0097 0.0082 110 N6 2px -0.1266 0.0323 -0.1741 -0.2309 -0.0101 0.0187 0.1367 -0.1937 -0.2141 0.2180 111 N6 2px 0.3772 -0.0319 0.0124 0.0823 -0.0637 0.0185 -0.1681 -0.0605 0.3287 -0.1276 112 N6 2pz -0.1038 0.0582 -0.0148 -0.2124 0.0036 0.0710 -0.3413 0.3184 0.2632 -0.1706 113 N6 2pz 0.0973 -0.0002 0.0912 0.0991 0.0173 -0.0279 0.3459 -0.3480 -0.0993 0.0107 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2776 1.2945 1.3205 1.3255 1.3772 1.4156 1.4455 1.4566 1.6331 2.1116 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0284 -0.0038 0.0039 -0.0047 -0.0068 -0.0003 -0.0012 0.0006 0.0238 -0.0337 2 FE1 1s -0.0725 -0.0064 -0.0031 0.0040 -0.0259 -0.0041 -0.0323 0.0080 0.0218 -0.1418 3 FE1 1s -0.0663 -0.0247 0.0701 -0.0865 0.0233 0.0178 0.1525 -0.0332 0.2655 0.1545 4 FE1 1s 0.0822 0.0911 -0.4134 0.4793 -0.0684 -0.0513 -0.8616 0.1749 -1.6103 -0.5876 5 FE1 1s 2.0315 0.3564 -0.1712 0.4149 0.5829 0.2550 4.7286 -1.0036 0.0698 -3.1463 6 FE1 1s 0.2235 0.0414 -0.1858 0.2018 0.0617 0.0104 0.1908 -0.0384 0.1107 -0.3701 7 FE1 2px -0.0008 0.0005 -0.0063 -0.0035 0.0073 0.0370 -0.0045 0.0013 0.0004 -0.0004 8 FE1 2px -0.0060 0.0035 -0.0482 -0.0270 0.0558 0.2846 -0.0350 0.0092 0.0034 -0.0034 9 FE1 2px 0.0043 0.0142 0.0610 0.0339 -0.0295 -0.2444 0.0402 0.0428 -0.0032 0.0042 10 FE1 2px 0.1072 -0.0757 -0.2602 -0.1243 -0.1094 0.4289 -0.2837 -1.1548 0.0173 -0.0113 11 FE1 2px -0.1580 -0.3966 0.1888 0.1044 -0.2677 0.1097 0.0107 0.1903 -0.0098 0.0024 12 FE1 2pz -0.0009 0.0004 0.0018 -0.0020 -0.0041 0.0017 0.0167 -0.0025 0.0165 -0.0109 13 FE1 2pz -0.0073 0.0032 0.0138 -0.0156 -0.0313 0.0128 0.1289 -0.0196 0.1282 -0.0863 14 FE1 2pz 0.0534 0.0078 -0.0281 0.0338 0.0283 -0.0087 -0.0831 0.0119 -0.1984 0.0729 15 FE1 2pz -0.7034 -0.1625 0.2553 -0.3459 -0.0066 0.0434 0.2920 -0.0620 1.0468 0.9308 16 FE1 2pz -0.4347 -0.1214 0.4945 -0.5694 -0.1688 -0.0566 -0.9197 0.1904 -0.1566 1.0762 17 FE1 3d0 -0.1893 -0.0375 0.0695 -0.0821 -0.0306 -0.0196 -0.2108 0.0423 0.0917 0.0275 18 FE1 3d0 0.4785 0.0975 -0.1696 0.2057 0.0707 0.0462 0.5392 -0.1075 -0.1895 -0.1627 19 FE1 3d0 -0.5194 -0.1308 0.5993 -0.6857 -0.2827 -0.0278 -0.8609 0.1911 -0.9008 -0.2403 20 FE1 3d1+ 0.0269 -0.2044 -0.1505 -0.0641 0.2166 0.0670 -0.0233 0.0074 0.0038 0.0000 21 FE1 3d1+ -0.0341 0.4986 0.4224 0.2305 -0.4106 -0.4605 0.1205 0.1222 -0.0105 0.0009 22 FE1 3d1+ 0.3171 -0.6754 0.1241 -0.1019 0.3609 0.1025 0.0553 0.7041 -0.0070 0.0128 23 FE1 3d2+ 0.0740 0.0380 0.0149 -0.0642 -0.1348 -0.0196 0.0179 0.0535 -0.0033 0.0001 24 FE1 3d2+ -0.2159 -0.1228 -0.0536 0.1267 0.2669 0.2511 -0.0881 -0.2324 0.0089 -0.0007 25 FE1 3d2+ 0.6765 -0.6471 0.3751 0.1438 -0.1383 -0.3444 -0.0300 -0.2465 -0.0030 0.0027 26 FE1 4f0 0.0027 0.0002 -0.0008 0.0005 0.0001 0.0016 0.0135 -0.0024 0.0076 -0.0081 27 FE1 4f1+ -0.0005 -0.0005 0.0030 0.0039 -0.0025 -0.0128 0.0014 -0.0013 0.0000 0.0002 28 FE1 4f2+ -0.0008 0.0007 0.0030 0.0030 0.0013 0.0111 -0.0034 -0.0098 0.0004 -0.0001 29 FE1 4f3+ -0.0031 -0.0001 -0.0002 -0.0005 0.0010 0.0011 0.0088 -0.0018 0.0064 -0.0039 30 FE2 1s 0.0240 0.0062 -0.0136 0.0157 -0.0020 -0.0007 -0.0024 0.0019 0.0359 -0.1617 31 FE2 1s 0.0540 0.0162 -0.0441 0.0494 -0.0021 0.0016 0.0141 0.0008 0.0729 -0.6299 32 FE2 1s 0.1037 0.0162 0.0063 0.0005 -0.0227 -0.0203 -0.1180 0.0284 0.2209 0.4731 33 FE2 1s -0.6198 -0.0991 -0.2172 0.2022 0.2541 0.1037 0.6170 -0.1745 -1.6360 0.1002 34 FE2 1s -1.8482 -0.3742 0.4974 -0.7663 -0.6517 -0.2660 -4.6724 1.0053 0.0928 3.6500 35 FE2 1s -0.2578 -0.0379 0.1077 -0.1205 -0.0363 -0.0101 -0.1940 0.0361 0.0541 0.2634 36 FE2 2px -0.0041 0.0053 -0.0063 -0.0063 0.0042 0.0468 -0.0055 0.0038 0.0011 0.0019 37 FE2 2px -0.0313 0.0409 -0.0490 -0.0489 0.0328 0.3652 -0.0425 0.0300 0.0087 0.0154 38 FE2 2px 0.0254 -0.0488 0.0609 0.0622 -0.0335 -0.3566 0.0321 -0.0831 -0.0086 -0.0190 39 FE2 2px 0.0897 0.1615 -0.1722 -0.1816 0.1101 0.5311 0.1761 1.2237 -0.0082 0.0164 40 FE2 2px -0.0974 0.1096 0.0665 0.0997 0.1298 0.1805 -0.0614 -0.1213 0.0104 0.0099 41 FE2 2pz -0.0014 -0.0002 0.0002 -0.0004 0.0013 0.0024 0.0191 -0.0042 -0.0274 0.1237 42 FE2 2pz -0.0113 -0.0017 0.0012 -0.0033 0.0101 0.0185 0.1496 -0.0326 -0.2159 0.9931 43 FE2 2pz 0.0659 0.0124 -0.0151 0.0211 -0.0093 -0.0167 -0.1152 0.0274 0.3031 -1.2503 44 FE2 2pz -0.8639 -0.1858 0.1110 -0.2031 0.1221 0.0700 0.2126 -0.0775 -1.1669 1.6252 45 FE2 2pz -0.8427 -0.1171 -0.0003 -0.0484 -0.0827 -0.0430 -0.9565 0.1901 0.0720 0.9486 46 FE2 3d0 0.1400 0.0251 -0.0249 0.0319 0.0082 0.0133 0.1675 -0.0306 0.0542 -0.0082 47 FE2 3d0 -0.4404 -0.0817 0.0806 -0.1055 -0.0258 -0.0378 -0.5098 0.0931 -0.1164 0.0619 48 FE2 3d0 0.9306 0.1241 0.0426 0.0187 0.1324 0.0058 0.8776 -0.1769 -1.0162 0.1887 49 FE2 3d1+ 0.0677 -0.0221 0.0385 0.0441 0.0131 -0.0364 0.0042 -0.0001 -0.0007 -0.0005 50 FE2 3d1+ -0.1810 0.1305 -0.1799 -0.1951 -0.0120 0.3793 -0.0094 0.1899 0.0034 0.0022 51 FE2 3d1+ 0.3350 -0.3670 -0.0428 -0.2245 0.2014 0.0330 0.0505 0.7037 -0.0120 0.0175 52 FE2 3d2+ 0.0233 0.0411 -0.0351 -0.0124 -0.0588 -0.0149 0.0062 -0.0367 -0.0012 -0.0026 53 FE2 3d2+ -0.0738 -0.0773 0.0734 -0.0017 0.2006 0.2303 -0.0212 0.2328 0.0041 0.0087 54 FE2 3d2+ -0.0323 0.6057 0.2246 0.4658 -0.3144 -0.4153 0.2290 0.2093 0.0035 -0.0121 55 FE2 4f0 0.0040 0.0005 -0.0008 0.0009 0.0013 0.0017 0.0159 -0.0032 -0.0105 0.0015 56 FE2 4f1+ 0.0017 -0.0024 0.0029 0.0033 0.0021 -0.0146 0.0012 -0.0010 -0.0001 0.0001 57 FE2 4f2+ 0.0013 -0.0014 -0.0039 -0.0035 -0.0035 -0.0130 -0.0009 -0.0134 -0.0001 -0.0006 58 FE2 4f3+ 0.0022 0.0004 -0.0016 0.0021 -0.0007 -0.0015 -0.0107 0.0022 0.0085 -0.0112 59 H1 1s 0.2815 0.1950 0.0327 0.1156 -0.1576 -0.2570 0.0349 -0.0263 0.2916 0.0478 60 H1 1s -0.6279 -0.4796 0.3780 -0.1217 0.3361 -0.6809 0.1138 -0.0198 1.0434 0.1326 61 H23 1s -0.4807 -0.2316 -0.1159 -0.0421 0.1847 0.2607 -0.0812 0.0377 0.5889 0.0957 62 H23 1s 1.2211 0.5520 0.1075 -0.3773 -0.5927 0.6301 0.1795 0.0126 2.0884 0.2440 63 O1 1s 0.0050 -0.0106 -0.1139 -0.0598 0.0421 0.0641 -0.0444 -0.0087 -0.2858 -0.2724 64 O1 1s 0.0710 0.1079 -0.0057 -0.0580 -0.0284 0.1809 -0.0656 -0.0092 -0.1941 -0.4943 65 O1 2px -0.0527 -0.1837 0.1052 0.0466 0.1038 -0.7165 0.0984 -0.0498 0.5231 0.0738 66 O1 2px -0.0336 0.1317 -0.4506 -0.2114 0.0339 1.5776 -0.2417 0.1069 -1.6134 -0.1248 67 O1 2px 0.4852 0.3374 -0.2651 -0.1136 -0.0964 0.1162 -0.0379 -0.0307 -0.7911 -0.0483 68 O1 2pz 0.1238 -0.0724 -0.0527 0.0949 -0.2236 -0.0324 -0.6583 -0.6727 0.0132 0.0413 69 O1 2pz -0.3232 0.2674 0.2129 -0.2307 0.2751 0.0506 1.1653 1.3552 -0.0302 -0.0154 70 O1 2pz -0.6751 0.1094 -0.1503 0.1764 -0.4787 -0.0427 -1.5439 -0.1732 0.0724 0.3326 71 O1 3d0 -0.0352 -0.0275 0.0131 -0.0033 0.0318 0.0573 -0.0172 0.0035 -0.0066 -0.2443 72 O1 3d1+ -0.0263 0.0270 0.0285 -0.0105 -0.0233 -0.0126 0.0690 0.1134 0.0055 -0.1485 73 O1 3d2+ 0.0419 0.0102 0.0124 0.0278 -0.0048 -0.0749 0.0097 -0.0073 0.0566 -0.1169 74 O23 1s -0.0231 0.0071 0.0805 0.1001 -0.0084 -0.0600 -0.0439 0.0177 -0.5634 -0.5406 75 O23 1s -0.0627 -0.1233 0.0406 0.0243 0.0538 -0.1798 -0.0650 0.0309 -0.3699 -0.9721 76 O23 2px -0.0578 -0.0895 -0.8466 -0.6800 -0.0614 -0.6306 0.0234 -0.0137 -0.5343 -0.0716 77 O23 2px 0.0444 0.0201 1.2506 0.9541 0.1650 1.0668 -0.0386 0.0300 1.6398 0.1216 78 O23 2px 0.9124 0.3444 -0.4129 -0.1389 -0.4676 -0.8449 0.2483 -0.0821 0.7801 0.0193 79 O23 2py -0.1715 -0.1788 0.4830 0.5836 0.2554 -0.4517 -0.0140 -0.0525 -0.9068 -0.1236 80 O23 2py 0.1782 0.1579 -0.9529 -1.1154 -0.2862 1.1664 -0.0195 0.1243 2.8085 0.2108 81 O23 2py 0.2128 0.2393 -0.0661 -0.0467 0.0791 0.5914 -0.0055 -0.0018 1.3733 0.0692 82 O23 2pz 0.3176 0.1848 -0.1100 0.1624 0.0989 -0.1761 -0.8600 0.9938 0.0167 0.0851 83 O23 2pz -0.6823 -0.5070 0.1886 -0.3414 -0.0667 0.3054 1.4188 -1.9125 -0.0320 -0.0490 84 O23 2pz -0.3056 -0.2714 0.1160 -0.2977 -0.1738 -0.2446 -3.0587 1.1837 0.1297 0.6836 85 O23 3d2- -0.0533 -0.0242 -0.0702 -0.0586 0.0050 0.0691 -0.0134 0.0132 0.0967 -0.1922 86 O23 3d1- 0.0292 0.0476 0.0128 0.0202 -0.0328 -0.0254 -0.0421 0.1406 -0.0195 0.2514 87 O23 3d0 0.0462 0.0269 0.0073 -0.0183 -0.0367 -0.0596 -0.0018 0.0008 -0.0175 -0.4764 88 O23 3d1+ 0.0274 0.0071 0.0040 0.0002 -0.0326 -0.0198 -0.0296 0.0380 -0.0116 0.1341 89 O23 3d2+ 0.0331 -0.0141 -0.0721 -0.0679 -0.0061 -0.0318 0.0037 0.0049 -0.0556 0.1170 90 N12 1s 0.0085 0.0102 -0.0052 0.0192 0.0123 -0.0109 -0.0002 -0.0073 -0.0103 -0.0006 91 N12 2px 0.2135 -0.9644 -0.2024 0.3606 -0.5045 0.1439 0.0788 0.2321 0.0570 0.0094 92 N12 2px -0.4434 1.1271 0.1003 -0.4161 0.4973 -0.2090 -0.1262 -0.0242 -0.1602 0.0172 93 N12 2py -0.2025 0.6426 -0.3690 0.3123 -0.0761 -0.0740 0.0417 -0.0602 0.1097 0.0145 94 N12 2py 0.1794 -0.6306 0.5379 -0.2343 -0.0268 -0.0337 -0.2491 -0.0987 -0.2921 0.0372 95 N12 2pz 0.0454 -0.1139 0.7323 -0.8448 0.1110 -0.0025 -0.1763 0.0013 -0.0368 0.0066 96 N12 2pz 0.0968 0.3588 -1.0205 1.0460 -0.1453 -0.0804 -0.0278 -0.1662 0.2906 0.0937 97 N3 1s -0.0039 -0.0084 -0.0127 -0.0016 -0.0030 0.0124 -0.0007 0.0063 -0.0041 -0.0001 98 N3 2px -0.2036 0.0660 0.1211 -0.0961 -0.7294 -0.0096 0.0711 0.1111 -0.0900 -0.0113 99 N3 2px 0.3578 0.1023 0.0004 0.1640 0.5516 -0.1325 0.0532 -0.1943 0.1864 -0.0181 100 N3 2pz -0.0801 0.0301 0.1176 -0.0487 -0.2423 -0.0372 -0.0037 0.0284 -0.0115 0.0009 101 N3 2pz 0.1474 -0.2029 -0.2181 0.2751 0.3396 0.0765 -0.0656 0.1917 0.1410 0.0557 102 N45 1s -0.0090 -0.0030 0.0080 0.0108 -0.0003 -0.0126 0.0035 0.0034 -0.0129 -0.0022 103 N45 2px 0.1293 0.3621 -0.0544 0.0610 -0.0680 0.1055 -0.0553 -0.1390 0.0712 -0.0647 104 N45 2px 0.0449 -0.5831 -0.0617 -0.1606 0.1337 -0.1358 0.0909 -0.0738 -0.1910 -0.0844 105 N45 2py -0.1462 -0.1963 -0.1136 -0.0044 0.0094 -0.0108 -0.0323 0.0448 0.1135 -0.1122 106 N45 2py 0.3628 0.4281 0.2094 0.2692 -0.0571 -0.1284 0.3148 0.0853 -0.3092 -0.1518 107 N45 2pz -0.2691 -0.0390 -0.0981 0.1587 -0.0244 -0.0257 -0.1553 0.0005 0.0102 0.0842 108 N45 2pz 0.5611 0.1578 0.1779 -0.0664 -0.0181 0.0094 -0.0157 -0.1535 -0.2408 -0.0521 109 N6 1s -0.0078 0.0023 -0.0092 -0.0075 0.0029 0.0120 -0.0032 -0.0041 -0.0055 -0.0006 110 N6 2px 0.3903 0.0398 -0.0132 -0.0857 -0.0336 0.0355 -0.0062 -0.0380 -0.0678 0.0673 111 N6 2px -0.4408 -0.0299 0.0997 0.1401 -0.0288 -0.1577 -0.0505 0.1083 0.1762 0.0764 112 N6 2pz -0.5744 -0.0212 -0.0968 0.0504 0.0593 0.0181 -0.0617 0.0257 0.0079 0.0416 113 N6 2pz 0.8059 -0.0211 0.0450 -0.1484 -0.0606 -0.0661 0.0179 0.1935 -0.1328 -0.0215 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2018 2.2426 2.2560 2.3159 2.4481 2.4703 2.5061 2.5663 2.6767 2.6907 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0011 0.0058 -0.1330 -0.0034 -0.0045 -0.2206 -0.0056 0.0044 -0.0028 -0.0613 2 FE1 1s 0.0044 0.0209 -0.4827 -0.0128 -0.0179 -0.8754 -0.0288 0.0179 -0.0099 -0.2129 3 FE1 1s -0.0037 -0.0100 0.2454 0.0082 0.0147 0.6940 0.0275 -0.0158 0.0021 0.0323 4 FE1 1s -0.0087 -0.0573 0.9249 0.0031 -0.0149 -0.6222 -0.2440 0.0232 0.0285 0.5751 5 FE1 1s 0.1073 -0.1678 4.0411 0.0784 -0.0218 0.9143 1.3465 -0.0704 -0.1000 -1.0856 6 FE1 1s 0.0065 -0.0173 0.3701 0.0059 -0.0017 0.0353 0.1301 -0.0040 -0.0042 -0.0080 7 FE1 2px -0.0418 -0.0125 0.0000 -0.0825 -0.0409 0.0021 0.0001 0.0989 0.0354 -0.0050 8 FE1 2px -0.3316 -0.0989 -0.0001 -0.6577 -0.3276 0.0165 0.0012 0.7973 0.2879 -0.0409 9 FE1 2px 0.4131 0.1136 -0.0004 0.8020 0.4320 -0.0216 -0.0010 -1.0365 -0.3219 0.0466 10 FE1 2px -1.0166 0.0040 0.0009 -0.6031 -0.9291 0.0320 -0.0005 1.0948 0.0103 0.0155 11 FE1 2px -0.2959 0.0004 -0.0002 -0.1916 -0.1877 0.0088 0.0028 0.2913 0.0862 0.0027 12 FE1 2pz 0.0011 0.0052 -0.1028 -0.0018 -0.0007 -0.0408 -0.0639 0.0003 0.0041 0.0901 13 FE1 2pz 0.0087 0.0409 -0.8166 -0.0140 -0.0058 -0.3274 -0.5142 0.0022 0.0335 0.7301 14 FE1 2pz -0.0095 -0.0509 1.0272 0.0181 0.0076 0.4475 0.6181 -0.0038 -0.0405 -0.8779 15 FE1 2pz -0.0003 0.0995 -1.9955 -0.0320 -0.0066 -0.8121 -0.7051 0.0077 0.0136 0.1231 16 FE1 2pz -0.0236 0.0529 -1.1757 -0.0204 0.0060 -0.2529 -0.4453 0.0152 0.0194 0.1390 17 FE1 3d0 -0.0012 -0.0004 -0.0056 -0.0001 0.0000 -0.0277 -0.0024 0.0005 0.0032 0.0580 18 FE1 3d0 0.0052 -0.0029 0.0974 0.0023 -0.0005 0.0683 0.0623 -0.0024 -0.0074 -0.1047 19 FE1 3d0 -0.0172 -0.0261 0.3930 0.0018 0.0082 0.2227 0.1792 0.0139 0.0110 0.0107 20 FE1 3d1+ -0.0521 -0.0455 -0.0026 0.0113 -0.0443 0.0024 -0.0005 0.0482 -0.0755 0.0077 21 FE1 3d1+ 0.2522 0.0824 0.0068 -0.0143 0.1870 -0.0064 0.0018 -0.0961 0.2261 -0.0348 22 FE1 3d1+ 0.3269 -0.1739 -0.0130 0.0297 0.4323 -0.0087 0.0019 -0.5559 -0.1391 0.0038 23 FE1 3d2+ 0.0240 -0.0097 -0.0020 0.0951 -0.0013 -0.0001 0.0003 0.0224 0.0458 -0.0062 24 FE1 3d2+ -0.1192 0.0515 0.0067 -0.2421 -0.0468 0.0013 -0.0011 -0.0559 -0.1488 0.0261 25 FE1 3d2+ -0.1734 0.1143 0.0064 -0.3765 -0.0012 0.0096 0.0010 0.2850 0.0188 -0.0080 26 FE1 4f0 0.0002 0.0000 -0.0040 -0.0001 -0.0003 -0.0089 0.0107 0.0003 -0.0008 -0.0192 27 FE1 4f1+ 0.0120 -0.0036 -0.0005 -0.0016 0.0086 -0.0003 -0.0001 -0.0015 0.0039 -0.0008 28 FE1 4f2+ -0.0118 0.0088 0.0004 -0.0137 -0.0070 0.0001 -0.0003 0.0041 -0.0120 0.0024 29 FE1 4f3+ 0.0001 0.0006 -0.0143 -0.0001 -0.0003 -0.0136 0.0063 0.0001 -0.0009 -0.0194 30 FE2 1s 0.0014 -0.0049 0.0665 -0.0004 -0.0018 -0.1354 -0.2569 0.0011 0.0023 -0.0396 31 FE2 1s 0.0060 -0.0190 0.2556 -0.0018 -0.0075 -0.5813 -1.0454 0.0049 0.0110 -0.1361 32 FE2 1s -0.0064 0.0129 -0.1703 0.0024 0.0073 0.5920 0.8915 -0.0060 -0.0165 -0.0025 33 FE2 1s 0.0150 0.0190 -0.3916 -0.0121 -0.0169 -1.3749 -0.4402 0.0182 0.0324 0.4921 34 FE2 1s -0.1101 0.1776 -4.0399 -0.0686 0.0439 0.1822 -0.9626 0.0526 0.0770 0.6323 35 FE2 1s -0.0062 0.0193 -0.4281 -0.0076 -0.0008 -0.0795 -0.1256 0.0042 0.0088 0.1348 36 FE2 2px 0.1227 0.0057 0.0016 -0.0233 0.0712 -0.0001 -0.0006 0.0464 -0.0330 0.0010 37 FE2 2px 0.9890 0.0464 0.0129 -0.1887 0.5805 -0.0009 -0.0050 0.3814 -0.2731 0.0085 38 FE2 2px -1.2496 -0.0657 -0.0166 0.2313 -0.7751 0.0022 0.0058 -0.4699 0.2764 -0.0068 39 FE2 2px 1.3043 0.2282 0.0215 0.1694 1.1121 -0.0204 0.0008 -0.2118 0.5778 -0.0203 40 FE2 2px 0.3913 0.0773 0.0052 0.0576 0.2606 -0.0036 0.0005 -0.0009 0.1213 0.0010 41 FE2 2pz -0.0017 0.0022 -0.0393 -0.0001 0.0009 0.0454 -0.0644 -0.0006 -0.0010 -0.0375 42 FE2 2pz -0.0136 0.0179 -0.3176 -0.0012 0.0071 0.3715 -0.5270 -0.0049 -0.0084 -0.3088 43 FE2 2pz 0.0169 -0.0248 0.4382 0.0021 -0.0094 -0.4645 0.6319 0.0058 0.0098 0.3790 44 FE2 2pz -0.0069 0.0870 -1.5422 -0.0189 0.0105 -0.0236 -0.3798 0.0023 0.0268 0.3560 45 FE2 2pz -0.0253 0.0590 -1.3089 -0.0222 0.0047 -0.0372 -0.3305 0.0132 0.0257 0.3518 46 FE2 3d0 0.0009 -0.0015 0.0329 0.0007 -0.0005 -0.0113 0.0165 -0.0002 0.0015 0.0471 47 FE2 3d0 -0.0042 0.0080 -0.1849 -0.0039 0.0005 -0.0085 -0.0671 0.0019 -0.0003 -0.0563 48 FE2 3d0 0.0434 0.0381 -0.3211 0.0060 0.0102 -0.0231 -0.1965 -0.0193 0.0002 0.0734 49 FE2 3d1+ -0.0187 0.0313 0.0021 -0.0341 -0.0398 0.0012 -0.0012 0.0468 -0.1036 0.0060 50 FE2 3d1+ 0.0501 -0.0387 -0.0038 0.1453 0.0958 -0.0054 0.0050 -0.2684 0.4832 -0.0204 51 FE2 3d1+ 0.3467 0.2036 0.0041 0.0814 0.6572 -0.0064 0.0017 0.0395 0.1853 0.0027 52 FE2 3d2+ -0.0541 -0.0198 -0.0011 0.0244 0.0527 -0.0002 -0.0010 0.0473 -0.0709 0.0030 53 FE2 3d2+ 0.1325 0.0835 0.0032 -0.0422 -0.1343 -0.0004 0.0041 -0.2054 0.3307 -0.0111 54 FE2 3d2+ 0.5158 0.2066 0.0280 -0.0525 0.0914 -0.0037 -0.0053 0.1221 0.0156 -0.0133 55 FE2 4f0 -0.0001 -0.0002 0.0082 0.0003 -0.0003 0.0004 0.0258 -0.0001 0.0005 0.0111 56 FE2 4f1+ -0.0016 -0.0059 -0.0004 -0.0081 -0.0056 0.0004 -0.0003 0.0143 -0.0205 0.0004 57 FE2 4f2+ -0.0116 -0.0135 -0.0006 -0.0004 0.0025 0.0000 -0.0002 0.0181 -0.0402 0.0017 58 FE2 4f3+ -0.0002 -0.0002 0.0016 0.0001 0.0000 0.0015 -0.0233 -0.0003 -0.0006 -0.0141 59 H1 1s 0.1080 0.0101 0.0195 -0.1117 0.0230 -0.1502 -0.1087 0.0232 -0.3709 -0.3833 60 H1 1s 0.2002 0.2829 -0.0151 -0.2593 0.1171 0.3169 0.1556 0.4351 0.2721 0.1306 61 H23 1s -0.1170 -0.0201 0.0297 0.1087 -0.0289 -0.2970 -0.2115 -0.0207 0.3209 -0.7138 62 H23 1s -0.2109 -0.2741 -0.0950 0.2667 -0.1116 0.6198 0.3092 -0.4530 -0.2642 0.2612 63 O1 1s -0.0771 -0.7818 -0.1823 0.2558 -0.0824 -0.4458 -0.3260 -0.3868 -0.4666 -0.4656 64 O1 1s -0.2857 -1.1980 -0.3161 0.5677 -0.2340 -0.8216 -0.5156 -0.9887 -0.8395 -0.6905 65 O1 2px 0.1575 -0.0312 0.0058 -0.1454 0.0602 -0.0202 -0.0634 0.1876 -0.0849 -0.1872 66 O1 2px -0.3886 -0.0060 0.0347 0.3505 -0.1511 0.1693 0.1878 -0.4076 0.4156 0.6209 67 O1 2px -0.2028 -0.2525 0.0893 0.2687 -0.1381 -0.4096 -0.2097 -0.5320 -0.3582 -0.1389 68 O1 2pz -0.0206 0.0035 -0.0146 -0.0146 -0.0298 0.0413 -0.1060 0.0568 -0.1341 0.0424 69 O1 2pz 0.3105 0.0293 -0.0666 0.1372 0.2668 -0.1235 0.1772 -0.2944 0.4786 -0.0990 70 O1 2pz 0.6513 0.0918 -0.3118 0.2646 0.2938 0.0103 -0.0392 -0.2039 0.0127 0.0945 71 O1 3d0 -0.2081 0.3847 -0.2532 0.3983 0.1787 0.2528 -0.0196 0.1347 -0.3033 -0.3413 72 O1 3d1+ -0.2516 -0.0483 0.2785 -0.1576 -0.0414 0.2156 -0.3987 0.2503 -0.6483 0.1374 73 O1 3d2+ -0.0826 0.2881 -0.1328 0.1846 0.1477 0.3073 0.0914 0.3143 0.3160 0.2148 74 O23 1s 0.0917 0.7917 -0.2150 -0.2736 0.0680 -0.8823 -0.6508 0.4014 0.4159 -0.9300 75 O23 1s 0.3112 1.2136 -0.3912 -0.5991 0.2059 -1.6146 -1.0307 1.0156 0.7629 -1.3971 76 O23 2px 0.0712 0.0006 -0.0037 -0.0143 0.0801 0.0235 0.0616 0.1935 0.0135 0.1749 77 O23 2px -0.1710 -0.0836 -0.0493 0.0220 -0.2154 -0.1740 -0.1812 -0.5201 0.0012 -0.5781 78 O23 2px -0.0962 0.0302 -0.1067 0.1359 -0.1174 0.3954 0.2020 -0.4857 -0.4172 0.1261 79 O23 2py 0.1515 -0.0307 -0.0050 -0.1593 0.0265 0.0399 0.1072 0.1062 -0.0792 0.3054 80 O23 2py -0.3797 0.0276 -0.0839 0.3851 -0.0665 -0.2997 -0.3154 -0.1717 0.3852 -1.0066 81 O23 2py -0.1914 -0.2861 -0.2142 0.2355 -0.0848 0.6934 0.3619 -0.3580 -0.1673 0.2481 82 O23 2pz 0.0187 -0.0013 -0.0318 0.0149 0.0336 0.0779 -0.2086 -0.0597 0.1412 0.0538 83 O23 2pz -0.3077 -0.0193 -0.1332 -0.1426 -0.2779 -0.2186 0.3414 0.3021 -0.4899 -0.0890 84 O23 2pz -0.7450 -0.0771 -0.6701 -0.2942 -0.2660 0.0613 -0.0645 0.2557 0.0382 0.1953 85 O23 3d2- 0.1357 0.2327 -0.2319 -0.4861 -0.2913 0.5277 0.1601 -0.5942 -0.3644 0.3546 86 O23 3d1- 0.0651 0.0471 -0.4807 0.1224 -0.6101 -0.3471 0.6743 0.4040 -0.6496 -0.1049 87 O23 3d0 0.2249 -0.3369 -0.5402 -0.4072 -0.1686 0.5252 -0.0299 -0.1475 0.2588 -0.6447 88 O23 3d1+ -0.6120 -0.0902 -0.2808 -0.5537 0.9641 -0.2194 0.3937 -0.1713 -0.2078 -0.0680 89 O23 3d2+ 0.0548 0.9223 0.2013 -0.4689 -0.2281 -0.3119 -0.0937 -0.3845 -0.0599 -0.1994 90 N12 1s 0.0013 -0.0005 -0.0023 0.0004 -0.0005 -0.0074 -0.0060 0.0011 0.0018 0.0108 91 N12 2px 0.0351 -0.0113 -0.0582 -0.0206 0.0094 -0.0308 -0.0260 0.0141 0.0218 0.0291 92 N12 2px -0.0139 0.0010 -0.0533 0.2745 -0.0236 -0.0657 -0.0358 -0.1322 0.0150 0.0158 93 N12 2py -0.0182 0.0012 -0.1009 -0.0133 -0.0319 -0.0532 -0.0454 0.0430 0.0233 0.0514 94 N12 2py 0.0041 0.0295 -0.0833 -0.1653 0.0603 -0.1020 -0.0604 0.0583 0.0149 0.0282 95 N12 2pz 0.0024 -0.0160 -0.0588 -0.0244 -0.0187 -0.0443 -0.0474 0.0285 0.0214 0.0398 96 N12 2pz -0.0545 0.0684 0.0083 0.0468 -0.0804 0.0409 0.0402 0.1205 0.0278 0.0801 97 N3 1s -0.0011 0.0004 -0.0015 -0.0006 0.0008 -0.0036 -0.0029 -0.0019 -0.0014 0.0061 98 N3 2px 0.0006 -0.0130 0.0648 -0.0214 -0.0234 0.0339 0.0283 0.0506 0.0319 -0.0378 99 N3 2px 0.0060 0.0232 0.0469 0.0005 0.0406 0.0589 0.0347 -0.0299 0.0086 -0.0196 100 N3 2pz -0.0008 0.0205 -0.0282 0.0212 0.0167 -0.0238 -0.0239 -0.0254 -0.0164 0.0230 101 N3 2pz 0.0505 -0.0686 -0.0031 -0.0457 0.0810 0.0189 0.0217 -0.1241 -0.0269 0.0435 102 N45 1s -0.0002 -0.0014 0.0030 -0.0012 0.0002 -0.0085 0.0021 0.0018 -0.0024 0.0052 103 N45 2px 0.0102 -0.0174 0.0331 -0.0295 -0.0029 -0.0207 0.0160 0.0323 -0.0183 0.0132 104 N45 2px -0.2377 -0.0389 0.0556 0.1320 0.0339 -0.0618 -0.0346 -0.0771 -0.1088 -0.0005 105 N45 2py 0.0439 -0.0045 0.0583 -0.0037 0.0506 -0.0381 0.0276 0.0199 -0.0245 0.0230 106 N45 2py 0.1637 0.0507 0.1217 -0.0606 -0.0537 -0.1032 -0.0623 0.0603 -0.0052 -0.0217 107 N45 2pz -0.0423 0.0162 -0.0430 0.0174 -0.0285 0.0453 -0.0207 -0.0179 0.0216 -0.0147 108 N45 2pz -0.0036 -0.0537 -0.0489 -0.0313 -0.1403 -0.0289 -0.0466 -0.0302 -0.0415 -0.0618 109 N6 1s 0.0009 0.0013 0.0013 0.0010 -0.0009 -0.0039 0.0012 -0.0014 0.0027 0.0025 110 N6 2px 0.0433 -0.0055 -0.0343 -0.0177 0.0447 0.0221 -0.0164 0.0313 -0.0318 -0.0108 111 N6 2px -0.0022 0.0257 -0.0587 0.0067 -0.0292 0.0581 0.0327 0.0215 -0.0545 0.0098 112 N6 2pz 0.0372 -0.0144 -0.0208 -0.0188 0.0273 0.0224 -0.0109 0.0182 -0.0229 -0.0059 113 N6 2pz 0.0281 0.0693 -0.0239 0.0364 0.1552 -0.0163 -0.0230 0.0212 0.0399 -0.0310 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7120 2.8499 3.0670 3.2737 3.5300 4.9457 4.9550 4.9968 5.0064 5.2175 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0050 -0.2667 -0.0016 0.4563 0.4270 0.0000 -0.0253 -0.0003 0.0320 0.0160 2 FE1 1s -0.0182 -1.1045 -0.0070 2.0245 1.9688 0.0000 -0.1242 -0.0013 0.1606 0.0796 3 FE1 1s 0.0073 1.0154 0.0076 -2.2594 -2.4246 0.0000 0.1672 0.0017 -0.2292 -0.1096 4 FE1 1s 0.0259 -0.2846 -0.0038 3.1268 3.1366 -0.0008 -0.3575 -0.0025 0.3218 0.1688 5 FE1 1s -0.0097 -0.1863 0.0217 -1.5245 -0.8357 0.0084 -0.2092 -0.0007 0.1714 0.2938 6 FE1 1s 0.0017 -0.0101 0.0012 0.1860 0.0274 0.0007 -0.0361 0.0002 0.0097 0.0391 7 FE1 2px 0.0657 0.0002 0.0195 -0.0002 0.0000 -0.0013 0.0000 0.0033 0.0000 -0.0001 8 FE1 2px 0.5337 0.0013 0.1619 -0.0013 0.0000 -0.0118 -0.0001 0.0298 0.0001 -0.0005 9 FE1 2px -0.6184 -0.0024 -0.1259 0.0018 0.0002 0.0170 0.0001 -0.0445 -0.0003 0.0011 10 FE1 2px -0.2671 0.0109 -0.7067 -0.0019 -0.0037 0.0078 -0.0009 0.0517 0.0008 0.0035 11 FE1 2px -0.0641 0.0043 -0.1045 0.0017 0.0057 -0.0126 -0.0008 -0.0048 0.0010 0.0025 12 FE1 2pz 0.0047 0.0482 0.0001 -0.0117 -0.0074 0.0000 0.0013 0.0000 -0.0016 -0.0007 13 FE1 2pz 0.0382 0.3948 0.0006 -0.0963 -0.0615 -0.0001 0.0120 0.0000 -0.0142 -0.0087 14 FE1 2pz -0.0454 -0.4691 -0.0007 0.2033 0.2313 0.0002 -0.0299 -0.0001 0.0433 0.0259 15 FE1 2pz -0.0008 -0.1398 -0.0044 -2.1345 -1.7902 -0.0012 0.2945 0.0024 -0.2213 -0.2251 16 FE1 2pz -0.0023 0.0685 -0.0049 -0.0056 -0.0113 -0.0023 0.0801 0.0005 -0.0492 -0.1150 17 FE1 3d0 0.0022 -0.0448 -0.0003 -0.0614 -0.0556 -0.0001 0.0184 0.0002 -0.0173 -0.0083 18 FE1 3d0 -0.0026 0.1792 0.0023 0.3390 0.1400 0.0003 -0.0680 -0.0006 0.0414 0.0356 19 FE1 3d0 -0.0063 -0.1920 -0.0044 1.0225 0.6912 -0.0010 -0.0623 -0.0004 0.1065 0.0940 20 FE1 3d1+ -0.0802 0.0010 -0.1129 -0.0004 -0.0006 -0.0016 0.0000 -0.0033 -0.0001 0.0005 21 FE1 3d1+ 0.4358 -0.0041 0.5177 -0.0005 0.0014 -0.0077 0.0001 0.0377 0.0004 -0.0029 22 FE1 3d1+ 0.0717 -0.0022 0.2272 0.0058 0.0040 0.0039 -0.0008 -0.0348 -0.0016 -0.0020 23 FE1 3d2+ 0.0739 0.0000 0.0299 -0.0001 -0.0004 -0.0005 0.0000 0.0016 0.0000 0.0003 24 FE1 3d2+ -0.3387 0.0010 -0.2039 0.0001 0.0011 0.0062 0.0000 -0.0206 0.0002 -0.0004 25 FE1 3d2+ 0.1293 0.0044 -0.2497 0.0040 -0.0021 -0.0027 -0.0006 0.0302 -0.0016 0.0019 26 FE1 4f0 -0.0010 -0.0013 0.0004 0.0333 -0.0701 0.0002 -0.0159 -0.0004 -0.1067 -0.6785 27 FE1 4f1+ 0.0183 -0.0002 0.0363 0.0004 0.0009 -0.0130 0.0000 0.0745 0.0003 0.1539 28 FE1 4f2+ -0.0307 0.0003 -0.0516 0.0002 0.0000 0.0110 0.0000 -0.0701 0.0001 0.0840 29 FE1 4f3+ -0.0012 -0.0076 0.0004 -0.0125 -0.0761 -0.0001 0.0266 0.0005 -0.1026 0.7086 30 FE2 1s -0.0031 -0.3769 -0.0036 -0.4755 0.1866 0.0003 0.0154 0.0000 0.0336 -0.0186 31 FE2 1s -0.0114 -1.6336 -0.0160 -2.1878 0.8922 0.0012 0.0769 -0.0001 0.1752 -0.0928 32 FE2 1s 0.0042 1.7060 0.0185 2.6569 -1.1878 -0.0013 -0.1057 0.0002 -0.2706 0.1266 33 FE2 1s 0.0188 -1.5033 -0.0219 -3.9596 1.4092 0.0013 0.1693 0.0000 0.4466 -0.2830 34 FE2 1s -0.0078 0.8472 -0.0180 1.5475 0.1382 -0.0093 0.2604 0.0014 -0.2335 -0.2559 35 FE2 1s 0.0046 -0.0246 -0.0006 -0.1726 -0.0424 -0.0004 0.0402 -0.0002 -0.0217 -0.0355 36 FE2 2px 0.0065 -0.0002 0.0132 0.0000 0.0001 -0.0001 0.0000 0.0009 0.0000 -0.0002 37 FE2 2px 0.0533 -0.0018 0.1121 0.0003 0.0006 -0.0014 0.0003 0.0088 0.0000 -0.0021 38 FE2 2px -0.0858 0.0020 -0.0739 -0.0010 -0.0007 0.0022 -0.0005 0.0056 0.0000 0.0030 39 FE2 2px -0.1053 -0.0003 -0.6728 0.0061 -0.0004 0.0069 0.0012 -0.2961 -0.0005 0.0027 40 FE2 2px -0.0961 0.0021 -0.1105 0.0021 0.0030 -0.0023 0.0023 -0.0126 -0.0003 -0.0022 41 FE2 2pz -0.0020 -0.0302 -0.0002 -0.0060 0.0038 0.0000 0.0013 0.0001 -0.0009 -0.0006 42 FE2 2pz -0.0162 -0.2515 -0.0018 -0.0490 0.0322 -0.0004 0.0119 0.0005 -0.0083 -0.0057 43 FE2 2pz 0.0201 0.3459 0.0034 0.2117 -0.1403 0.0008 -0.0282 -0.0010 -0.0111 0.0175 44 FE2 2pz 0.0146 -0.5607 -0.0177 -2.7647 0.6413 -0.0029 0.2456 0.0046 0.2685 -0.2285 45 FE2 2pz 0.0082 0.0724 -0.0035 -0.0328 0.0611 -0.0017 0.1114 -0.0013 -0.0562 -0.0884 46 FE2 3d0 0.0027 -0.0133 0.0005 0.0850 -0.0213 0.0001 -0.0077 -0.0001 0.0003 0.0151 47 FE2 3d0 -0.0044 0.0539 -0.0016 -0.3962 -0.0251 -0.0004 0.0403 0.0006 -0.0113 -0.0581 48 FE2 3d0 0.0126 -0.5436 -0.0084 -1.1751 0.1390 0.0014 0.1113 0.0002 0.1014 -0.0380 49 FE2 3d1+ -0.0289 -0.0007 0.0949 -0.0006 0.0003 -0.0014 0.0001 0.0231 -0.0002 0.0000 50 FE2 3d1+ -0.0067 0.0036 -0.4642 0.0028 -0.0013 0.0092 -0.0001 -0.1267 0.0006 0.0026 51 FE2 3d1+ -0.1269 0.0038 -0.2272 0.0099 0.0079 0.0039 -0.0002 -0.1144 -0.0027 0.0012 52 FE2 3d2+ -0.0034 -0.0006 0.0222 -0.0006 -0.0004 0.0016 0.0002 0.0127 -0.0001 -0.0002 53 FE2 3d2+ -0.0336 0.0031 -0.1740 0.0030 0.0021 -0.0050 -0.0007 -0.0753 0.0002 0.0020 54 FE2 3d2+ 0.0983 -0.0044 -0.2438 -0.0085 -0.0128 -0.0121 0.0045 -0.0362 0.0005 -0.0009 55 FE2 4f0 0.0007 0.0010 -0.0004 -0.0011 0.0969 -0.0009 0.7221 0.0036 -0.6765 -0.0193 56 FE2 4f1+ 0.0070 0.0000 0.0408 0.0003 -0.0002 0.8489 0.0043 -0.5228 0.0004 0.0045 57 FE2 4f2+ 0.0032 -0.0005 0.0580 -0.0005 0.0004 -0.5283 -0.0006 -0.8435 -0.0047 0.0050 58 FE2 4f3+ -0.0008 0.0047 0.0006 0.0539 -0.0734 -0.0049 0.6892 -0.0013 0.7121 -0.0175 59 H1 1s 0.5885 0.3106 -0.4022 -0.0585 0.1132 -0.0057 -0.0028 0.0058 -0.0044 -0.0038 60 H1 1s -0.1810 0.0416 -0.1174 0.0711 -0.3507 -0.0361 0.0213 0.0442 -0.0769 0.0051 61 H23 1s -0.6453 0.6286 0.4044 -0.1182 0.2369 0.0055 -0.0065 -0.0055 -0.0082 -0.0047 62 H23 1s 0.2074 0.0713 0.1265 0.1408 -0.7154 0.0376 0.0429 -0.0457 -0.1551 0.0300 63 O1 1s 0.3484 -0.2023 1.4391 0.3047 -0.9342 0.0033 0.0063 0.1657 -0.1659 -0.0062 64 O1 1s 0.5161 -0.1490 2.5621 0.5571 -1.8540 0.0142 0.0110 0.2984 -0.3381 -0.0134 65 O1 2px 0.1885 -0.0340 0.0832 0.0562 -0.1712 -0.0133 0.0024 0.0468 -0.0427 -0.0037 66 O1 2px -0.7611 -0.2238 -0.3299 -0.2350 0.9327 0.0402 -0.0151 -0.1756 0.2200 0.0112 67 O1 2px 0.2437 -0.2376 0.3545 -0.0558 0.4001 0.0280 -0.0269 0.0184 0.0720 -0.0131 68 O1 2pz -0.0829 0.0246 -0.0096 0.0568 0.0151 0.0114 -0.0027 0.0300 -0.0272 0.0016 69 O1 2pz 0.2833 -0.1117 0.0353 -0.4870 -0.1210 -0.0240 0.0346 -0.1226 0.0703 -0.0280 70 O1 2pz -0.0553 0.1600 -0.0106 0.7849 0.2079 0.0056 -0.0128 -0.0080 -0.0480 -0.0059 71 O1 3d0 0.4624 0.1632 -0.0375 -0.0665 0.1654 0.0034 -0.0020 0.0147 0.0113 -0.0004 72 O1 3d1+ -0.3934 0.0896 -0.0317 0.2400 0.0535 0.0032 -0.0149 0.0495 -0.0228 0.0133 73 O1 3d2+ -0.3895 -0.3755 0.5259 0.0977 -0.2307 -0.0001 0.0029 0.0282 -0.0280 0.0003 74 O23 1s -0.4321 -0.3759 -1.4330 0.6220 -1.8830 -0.0034 0.0151 -0.1644 -0.3335 -0.0025 75 O23 1s -0.6428 -0.2448 -2.5460 1.1360 -3.7323 -0.0145 0.0280 -0.2958 -0.6792 -0.0113 76 O23 2px 0.0898 0.0332 -0.0850 -0.0564 0.1706 0.0084 -0.0024 0.0239 0.0428 0.0014 77 O23 2px -0.3327 0.2289 0.2762 0.2362 -0.9300 -0.0121 0.0152 -0.0569 -0.2199 -0.0019 78 O23 2px 0.4189 0.2214 0.2378 0.0487 -0.4232 0.0230 0.0254 0.0625 -0.0738 0.0166 79 O23 2py 0.1998 0.0559 0.1419 -0.0997 0.2966 -0.0203 -0.0041 0.0400 0.0741 -0.0032 80 O23 2py -0.7982 0.4043 -0.5200 0.4152 -1.6141 0.0538 0.0258 -0.1694 -0.3815 0.0098 81 O23 2py 0.0731 0.3974 0.2874 0.0952 -0.6969 0.0207 0.0421 -0.0172 -0.1247 0.0279 82 O23 2pz 0.0885 0.0492 0.0096 0.1151 0.0310 -0.0115 -0.0052 -0.0298 -0.0544 0.0085 83 O23 2pz -0.2954 -0.2217 -0.0376 -0.9822 -0.2459 0.0241 0.0682 0.1230 0.1404 -0.0666 84 O23 2pz 0.0355 0.3406 -0.0006 1.5906 0.4355 -0.0108 -0.0314 0.0086 -0.0965 -0.0042 85 O23 3d2- 0.4090 -0.6561 -0.2166 0.1714 -0.4045 -0.0047 0.0051 -0.0127 -0.0486 0.0009 86 O23 3d1- -0.3864 -0.1556 -0.0339 -0.4205 -0.0941 -0.0017 0.0260 0.0467 0.0396 -0.0236 87 O23 3d0 -0.5112 0.3340 0.0360 -0.1334 0.3330 -0.0035 -0.0040 -0.0147 0.0228 -0.0016 88 O23 3d1+ -0.1592 -0.0905 -0.0108 -0.2404 -0.0525 0.0091 0.0150 0.0184 0.0227 -0.0151 89 O23 3d2+ -0.1312 0.3733 0.6782 -0.1005 0.2343 -0.0085 -0.0031 0.0340 0.0281 -0.0030 90 N12 1s 0.0036 -0.0015 0.0067 -0.0058 -0.0086 0.0061 0.0319 -0.0077 -0.0491 -0.0367 91 N12 2px 0.0257 0.0029 0.0059 -0.0064 0.0026 0.0005 0.0037 -0.0027 -0.0055 -0.0033 92 N12 2px 0.0251 -0.0712 0.2072 0.1246 0.0979 -0.0035 -0.0028 0.0107 0.0188 0.0004 93 N12 2py 0.0378 0.0049 0.0282 -0.0115 0.0045 0.0005 0.0065 0.0019 -0.0094 -0.0075 94 N12 2py 0.0409 -0.1182 -0.0866 0.2209 0.1686 0.0006 -0.0054 0.0105 0.0305 0.0084 95 N12 2pz 0.0312 -0.0125 0.0220 0.0056 0.0178 0.0012 0.0039 0.0011 -0.0052 -0.0027 96 N12 2pz -0.0082 0.0857 -0.0751 0.1162 0.1665 -0.0011 -0.0136 0.0083 -0.0078 -0.0117 97 N3 1s -0.0029 -0.0005 -0.0061 -0.0028 -0.0042 -0.0059 0.0156 0.0095 -0.0245 -0.0269 98 N3 2px 0.0471 -0.0031 0.0295 0.0049 -0.0048 0.0002 -0.0027 0.0008 0.0040 0.0030 99 N3 2px 0.0492 0.0690 0.0321 -0.1254 -0.0972 -0.0003 0.0027 0.0145 -0.0184 -0.0044 100 N3 2pz -0.0254 -0.0059 -0.0217 0.0009 0.0062 -0.0015 0.0029 -0.0004 -0.0039 -0.0035 101 N3 2pz 0.0137 0.0427 0.0749 0.0618 0.0885 0.0013 -0.0074 -0.0089 -0.0041 -0.0044 102 N45 1s 0.0006 -0.0047 0.0060 0.0114 -0.0030 0.0009 -0.0242 0.0312 -0.0303 0.0755 103 N45 2px -0.0001 0.0004 0.0033 0.0074 0.0051 0.0027 -0.0033 0.0090 -0.0012 0.0058 104 N45 2px -0.0440 -0.1216 0.1974 -0.1300 0.0335 0.0004 0.0008 0.0198 0.0096 -0.0034 105 N45 2py -0.0009 -0.0003 0.0237 0.0127 0.0096 -0.0024 -0.0066 0.0072 -0.0024 0.0101 106 N45 2py 0.0405 -0.2101 -0.0804 -0.2313 0.0449 0.0033 0.0100 -0.0256 0.0195 -0.0056 107 N45 2pz 0.0007 0.0227 -0.0180 0.0076 -0.0124 -0.0026 0.0027 -0.0064 -0.0064 -0.0068 108 N45 2pz 0.0175 -0.0260 0.0696 0.1894 -0.0973 0.0044 0.0127 0.0367 -0.0139 0.0117 109 N6 1s -0.0001 -0.0016 -0.0063 0.0064 -0.0021 -0.0014 -0.0189 -0.0168 -0.0092 0.0354 110 N6 2px -0.0024 0.0000 0.0220 -0.0068 -0.0048 -0.0010 0.0042 0.0099 0.0010 -0.0056 111 N6 2px 0.0102 0.1169 0.0309 0.1274 -0.0314 0.0007 -0.0047 -0.0097 -0.0104 0.0026 112 N6 2pz -0.0020 0.0108 0.0191 0.0031 -0.0062 0.0024 0.0018 0.0056 -0.0034 -0.0032 113 N6 2pz -0.0196 -0.0119 -0.0752 0.0994 -0.0467 -0.0042 0.0054 -0.0342 -0.0077 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2221 5.2723 5.2767 5.4536 5.5428 5.5823 5.6710 40.1079 40.1252 40.4530 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0036 0.0405 0.0059 -0.0072 -0.0167 -0.0009 -0.0007 0.0000 -0.0006 0.0001 2 FE1 1s -0.0175 0.2085 0.0306 -0.0295 -0.0953 -0.0054 -0.0042 0.0000 -0.0016 -0.0004 3 FE1 1s 0.0236 -0.3134 -0.0466 0.0175 0.1740 0.0098 0.0087 0.0000 0.0098 0.0008 4 FE1 1s -0.0346 0.5022 0.0786 -0.0121 -0.6116 -0.0381 -0.0361 -0.0002 -0.1327 -0.0010 5 FE1 1s -0.0449 -0.2325 -0.0476 0.4820 1.2468 0.0927 0.0853 -0.0007 -0.5612 -0.0091 6 FE1 1s -0.0069 -0.0207 -0.0040 0.0157 0.0349 0.0026 0.0027 -0.0001 -0.0756 -0.0007 7 FE1 2px 0.0000 0.0002 -0.0011 0.0000 0.0001 0.0011 -0.0032 0.0502 0.0002 1.2423 8 FE1 2px -0.0009 0.0020 -0.0112 -0.0004 0.0009 0.0099 -0.0307 0.0299 0.0001 0.7948 9 FE1 2px 0.0070 -0.0005 0.0036 0.0006 -0.0008 -0.0223 0.0441 -0.0094 -0.0001 -0.4201 10 FE1 2px 0.0132 -0.0385 0.2644 0.0026 -0.0125 0.3037 -0.0373 -0.1202 0.0002 0.2408 11 FE1 2px -0.0001 -0.0023 0.0091 0.0038 -0.0207 0.1583 0.1586 -0.0353 0.0001 0.0622 12 FE1 2pz 0.0001 0.0005 0.0000 -0.0034 0.0107 0.0006 0.0007 0.0002 0.0838 0.0187 13 FE1 2pz 0.0010 0.0080 0.0002 -0.0320 0.1017 0.0056 0.0067 0.0001 0.0509 0.0120 14 FE1 2pz -0.0033 0.0116 0.0040 0.0588 -0.1908 -0.0103 -0.0122 -0.0001 -0.0260 -0.0065 15 FE1 2pz 0.0390 -0.2973 -0.0528 -0.0439 0.9112 0.0496 0.0542 0.0003 0.2239 0.0053 16 FE1 2pz 0.0198 0.0527 0.0124 -0.0819 -0.2862 -0.0206 -0.0195 0.0003 0.2055 0.0024 17 FE1 3d0 0.0015 -0.0032 -0.0006 0.0039 0.0214 0.0012 0.0014 0.0000 0.0004 0.0001 18 FE1 3d0 -0.0062 0.0033 0.0011 -0.0394 -0.0915 -0.0046 -0.0053 0.0000 -0.0230 -0.0002 19 FE1 3d0 -0.0166 0.1302 0.0245 -0.1037 -0.4348 -0.0288 -0.0312 0.0000 -0.0335 -0.0016 20 FE1 3d1+ 0.0034 -0.0031 0.0232 0.0002 0.0005 0.0042 -0.0095 -0.0033 0.0000 -0.0011 21 FE1 3d1+ -0.0157 0.0173 -0.1260 -0.0004 -0.0052 -0.0209 0.0860 0.0246 0.0000 0.0122 22 FE1 3d1+ -0.0121 0.0184 -0.0959 -0.0036 0.0451 -0.3071 -0.4301 0.0551 0.0000 -0.0925 23 FE1 3d2+ 0.0010 0.0017 -0.0134 0.0001 -0.0002 -0.0055 0.0061 0.0004 0.0000 0.0010 24 FE1 3d2+ 0.0009 -0.0103 0.0759 -0.0006 0.0025 0.0272 -0.0583 -0.0067 0.0000 -0.0086 25 FE1 3d2+ -0.0141 -0.0041 0.0241 0.0062 -0.0138 -0.0898 0.3407 -0.0200 0.0001 0.0590 26 FE1 4f0 0.1191 0.6903 0.1017 0.1487 0.0240 0.0029 0.0092 0.0000 0.0018 0.0000 27 FE1 4f1+ 0.8571 -0.0672 0.4799 -0.0013 0.0056 0.0272 0.0033 -0.0018 0.0000 -0.0002 28 FE1 4f2+ 0.4833 0.1258 -0.8578 0.0026 -0.0071 -0.0195 -0.0294 0.0014 0.0000 0.0002 29 FE1 4f3+ -0.1280 0.6690 0.0961 0.0755 -0.0546 -0.0031 -0.0023 0.0000 0.0002 0.0000 30 FE2 1s 0.0032 0.0332 0.0047 0.0095 0.0168 0.0014 0.0011 0.0000 -0.0031 0.0000 31 FE2 1s 0.0160 0.1704 0.0242 0.0609 0.0880 0.0071 0.0059 0.0000 0.0269 0.0000 32 FE2 1s -0.0217 -0.2505 -0.0356 -0.1312 -0.1341 -0.0100 -0.0087 -0.0001 -0.0526 0.0000 33 FE2 1s 0.0492 0.3509 0.0483 0.4680 0.4254 0.0289 0.0250 0.0001 0.0956 0.0018 34 FE2 1s 0.0398 0.1696 0.0384 -0.5490 -1.2179 -0.0910 -0.0826 0.0008 0.6485 0.0076 35 FE2 1s 0.0060 0.0047 0.0016 -0.0095 -0.0376 -0.0035 -0.0028 0.0001 0.0544 0.0011 36 FE2 2px -0.0012 0.0004 -0.0027 0.0000 0.0000 0.0021 -0.0021 1.2426 -0.0015 -0.0512 37 FE2 2px -0.0116 0.0040 -0.0262 -0.0002 -0.0002 0.0215 -0.0204 0.7958 -0.0009 -0.0349 38 FE2 2px 0.0165 -0.0058 0.0377 0.0004 -0.0004 -0.0275 0.0368 -0.4207 0.0005 0.0248 39 FE2 2px 0.0191 0.0019 0.0059 -0.0049 0.0228 -0.0973 -0.2818 0.2313 -0.0003 -0.1388 40 FE2 2px -0.0077 -0.0007 0.0119 -0.0010 0.0158 -0.2155 -0.0707 0.0594 -0.0001 -0.0401 41 FE2 2pz 0.0001 0.0001 0.0000 0.0100 0.0037 0.0001 0.0001 0.0015 1.2414 -0.0015 42 FE2 2pz 0.0009 0.0005 -0.0001 0.0966 0.0358 0.0009 0.0011 0.0009 0.7978 -0.0010 43 FE2 2pz -0.0028 -0.0227 -0.0030 -0.1850 -0.0707 -0.0019 -0.0024 -0.0005 -0.4301 0.0006 44 FE2 2pz 0.0385 0.1913 0.0241 0.7529 0.5523 0.0222 0.0286 0.0005 0.3820 0.0025 45 FE2 2pz 0.0141 0.0471 0.0099 -0.1452 -0.2576 -0.0178 -0.0175 0.0002 0.1795 0.0028 46 FE2 3d0 -0.0026 -0.0143 -0.0020 -0.0165 -0.0156 -0.0005 -0.0009 0.0000 -0.0041 0.0000 47 FE2 3d0 0.0100 0.0321 0.0041 0.0562 0.0860 0.0031 0.0051 0.0000 0.0180 0.0003 48 FE2 3d0 0.0066 0.0980 0.0101 0.2442 0.3653 0.0324 0.0225 0.0003 0.1196 0.0000 49 FE2 3d1+ 0.0001 0.0010 -0.0069 -0.0001 -0.0002 -0.0068 0.0074 0.0013 0.0000 0.0032 50 FE2 3d1+ 0.0145 -0.0081 0.0556 0.0009 0.0003 0.0699 -0.0542 -0.0142 0.0000 -0.0233 51 FE2 3d1+ 0.0027 0.0029 -0.0045 0.0010 0.0339 -0.5294 -0.0810 0.0882 0.0000 -0.0621 52 FE2 3d2+ -0.0011 0.0005 -0.0037 -0.0004 -0.0003 -0.0033 0.0071 0.0010 0.0000 0.0003 53 FE2 3d2+ 0.0098 -0.0044 0.0318 0.0020 0.0011 0.0413 -0.0475 -0.0092 0.0000 -0.0059 54 FE2 3d2+ 0.0017 0.0020 -0.0223 -0.0093 -0.0003 -0.2643 0.2220 0.0575 -0.0002 -0.0247 55 FE2 4f0 0.0035 -0.0922 -0.0146 -0.0296 0.0525 0.0098 0.0012 0.0000 0.0010 0.0000 56 FE2 4f1+ 0.0207 -0.0098 0.0638 0.0038 0.0033 -0.0131 -0.0096 -0.0004 0.0000 -0.0017 57 FE2 4f2+ 0.0225 -0.0120 0.0723 0.0058 0.0036 -0.0222 -0.0001 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0027 0.0867 0.0127 0.0527 -0.0009 -0.0001 0.0000 0.0000 0.0006 0.0000 59 H1 1s -0.0056 -0.0049 -0.0086 -0.0047 0.0012 -0.0259 0.0406 0.0152 0.0035 0.0138 60 H1 1s -0.0389 -0.0690 -0.0636 -0.1471 0.0651 -0.0074 0.0224 0.0331 -0.0111 0.0306 61 H23 1s 0.0072 -0.0125 0.0062 -0.0083 0.0057 0.0253 -0.0396 -0.0152 0.0070 -0.0140 62 H23 1s 0.0324 -0.1603 0.0263 -0.2961 0.1354 0.0210 -0.0064 -0.0332 -0.0221 -0.0300 63 O1 1s -0.0115 -0.1577 -0.2059 -0.0803 0.0306 0.0436 -0.0668 0.0013 -0.0003 0.0011 64 O1 1s -0.0135 -0.3258 -0.3792 -0.1918 0.0799 0.1389 -0.2118 -0.0420 -0.0259 -0.0381 65 O1 2px -0.0166 -0.0389 -0.0589 -0.0347 0.0133 -0.0121 0.0202 0.0180 0.0053 0.0164 66 O1 2px 0.0530 0.2105 0.2328 0.2002 -0.0812 0.0616 -0.1073 -0.0582 0.0054 -0.0534 67 O1 2px 0.0232 0.0729 -0.0082 0.1480 -0.0623 0.1254 -0.2091 -0.0464 0.0201 -0.0430 68 O1 2pz -0.0114 0.0158 0.0262 0.0012 -0.0023 0.0107 0.0067 0.0009 0.0043 -0.0009 69 O1 2pz 0.0289 -0.0401 -0.1036 0.0297 0.0766 -0.0568 -0.0331 0.0259 0.0051 -0.0279 70 O1 2pz -0.0046 0.0537 0.0090 -0.1919 -0.4272 -0.0882 -0.0667 0.0879 0.0314 -0.0944 71 O1 3d0 0.0021 0.0121 -0.0144 0.0180 -0.0086 -0.0098 0.0132 0.0027 0.0048 0.0024 72 O1 3d1+ -0.0051 0.0117 0.0404 -0.0093 -0.0209 -0.0006 -0.0013 0.0026 0.0006 -0.0028 73 O1 3d2+ -0.0026 -0.0259 -0.0343 -0.0147 0.0051 -0.0054 0.0088 0.0048 0.0015 0.0043 74 O23 1s 0.0166 -0.3940 0.1249 -0.1577 0.0596 -0.0357 0.0691 -0.0013 -0.0005 -0.0011 75 O23 1s 0.0251 -0.7946 0.2141 -0.3774 0.1470 -0.1205 0.2201 0.0419 -0.0520 0.0395 76 O23 2px 0.0052 0.0502 -0.0203 0.0346 -0.0145 0.0044 -0.0107 0.0092 -0.0054 0.0086 77 O23 2px -0.0046 -0.2473 0.0297 -0.1997 0.0869 0.0065 0.0082 -0.0362 -0.0053 -0.0331 78 O23 2px 0.0065 -0.0601 -0.0869 -0.1525 0.0694 -0.0775 0.1340 -0.0560 -0.0200 -0.0510 79 O23 2py -0.0232 0.0867 -0.0321 0.0590 -0.0262 -0.0196 0.0262 0.0154 -0.0093 0.0143 80 O23 2py 0.0684 -0.4401 0.1272 -0.3422 0.1536 0.0858 -0.1083 -0.0463 -0.0092 -0.0422 81 O23 2py 0.0126 -0.1219 0.0003 -0.2599 0.1284 0.2021 -0.2973 -0.0215 -0.0347 -0.0189 82 O23 2pz 0.0089 0.0420 -0.0179 0.0021 -0.0024 -0.0104 -0.0066 -0.0009 0.0086 0.0011 83 O23 2pz -0.0101 -0.1222 0.0790 0.0617 0.1392 0.0663 0.0442 -0.0260 0.0102 0.0282 84 O23 2pz 0.0027 0.1067 0.0274 -0.3666 -0.8700 -0.0041 -0.0194 -0.0878 0.0634 0.0961 85 O23 3d2- -0.0033 -0.0541 0.0059 -0.0255 0.0104 0.0044 -0.0045 -0.0064 0.0026 -0.0059 86 O23 3d1- 0.0062 -0.0346 0.0307 0.0146 0.0370 -0.0019 -0.0013 -0.0012 -0.0010 0.0012 87 O23 3d0 -0.0018 0.0176 0.0191 0.0357 -0.0156 0.0079 -0.0149 -0.0026 0.0095 -0.0026 88 O23 3d1+ -0.0055 -0.0190 0.0120 0.0092 0.0207 0.0083 0.0061 0.0073 -0.0006 -0.0079 89 O23 3d2+ -0.0109 0.0353 -0.0315 0.0144 -0.0060 -0.0059 0.0080 -0.0016 -0.0015 -0.0015 90 N12 1s 0.0157 -0.0966 -0.0247 0.3933 -1.1850 0.1244 0.7689 -0.0025 -0.0014 -0.0036 91 N12 2px 0.0025 -0.0049 -0.0086 0.0244 -0.0584 -0.0013 0.0239 0.0021 0.0008 0.0028 92 N12 2px 0.0006 0.0214 -0.0176 -0.0409 0.0237 0.0856 0.0398 -0.0124 0.0104 -0.0246 93 N12 2py -0.0013 -0.0098 -0.0078 0.0423 -0.1034 0.0157 0.0650 -0.0008 0.0014 0.0058 94 N12 2py -0.0029 0.0321 0.0241 -0.0690 0.0585 -0.0587 0.0046 0.0041 0.0181 0.0171 95 N12 2pz 0.0027 0.0013 -0.0053 0.0309 -0.0811 0.0137 0.0457 0.0005 0.0016 0.0045 96 N12 2pz -0.0022 0.0073 0.0300 -0.0091 0.0280 0.0267 0.0396 -0.0110 -0.0037 0.0169 97 N3 1s -0.0015 -0.0428 0.0277 0.1804 -0.4975 -0.2190 -0.8816 0.0025 -0.0007 0.0032 98 N3 2px -0.0020 0.0041 -0.0092 -0.0134 0.0244 0.0112 0.0360 0.0004 -0.0008 0.0062 99 N3 2px 0.0016 -0.0201 0.0051 0.0415 -0.0321 -0.0108 0.0179 -0.0027 -0.0104 0.0021 100 N3 2pz -0.0017 -0.0026 0.0080 0.0222 -0.0559 -0.0294 -0.0904 -0.0005 0.0008 -0.0044 101 N3 2pz 0.0029 0.0115 -0.0308 -0.0032 0.0185 -0.0242 -0.0350 0.0110 -0.0018 -0.0165 102 N45 1s -0.0016 -0.1728 -0.0117 1.1020 0.4359 -0.8337 0.2075 -0.0035 0.0187 -0.0022 103 N45 2px -0.0005 -0.0122 -0.0003 0.0589 0.0174 -0.0263 0.0105 0.0029 -0.0058 0.0019 104 N45 2px -0.0043 0.0277 -0.0079 -0.0547 0.0213 -0.0685 -0.0554 -0.0258 -0.0082 -0.0105 105 N45 2py -0.0012 -0.0206 -0.0048 0.1032 0.0326 -0.0755 0.0130 0.0056 -0.0100 -0.0012 106 N45 2py 0.0035 0.0451 -0.0015 -0.1050 0.0170 0.0390 0.0542 0.0173 -0.0144 0.0023 107 N45 2pz -0.0001 0.0115 0.0028 -0.0764 -0.0275 0.0528 -0.0064 -0.0045 0.0062 -0.0001 108 N45 2pz -0.0019 0.0028 0.0020 0.0214 0.0091 0.0489 0.0053 -0.0157 0.0178 0.0120 109 N6 1s -0.0190 -0.0831 -0.0286 0.5603 0.1687 0.8492 -0.1898 0.0035 0.0094 0.0022 110 N6 2px 0.0018 0.0121 0.0010 -0.0594 -0.0136 -0.0782 0.0154 0.0063 0.0058 -0.0001 111 N6 2px -0.0012 -0.0235 -0.0151 0.0532 -0.0142 -0.0168 0.0145 0.0020 0.0082 -0.0027 112 N6 2pz 0.0019 0.0061 -0.0001 -0.0393 -0.0101 -0.0540 0.0055 0.0045 0.0031 0.0002 113 N6 2pz -0.0016 0.0023 -0.0022 0.0127 0.0090 -0.0428 -0.0048 0.0158 0.0089 -0.0123 Orbital 111 112 113 Energy 40.5019 56.1625 56.5443 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3053 -1.6707 2 FE1 1s -0.0269 0.2807 -1.6330 3 FE1 1s 0.0516 -0.1430 0.9754 4 FE1 1s -0.0783 0.0135 -0.8206 5 FE1 1s -0.5744 0.1759 0.4966 6 FE1 1s -0.0443 -0.0082 -0.0191 7 FE1 2px -0.0187 0.0000 0.0000 8 FE1 2px -0.0120 0.0000 0.0000 9 FE1 2px 0.0063 0.0000 0.0000 10 FE1 2px -0.0036 0.0000 0.0000 11 FE1 2px -0.0009 0.0000 -0.0001 12 FE1 2pz 1.2412 -0.0037 0.0113 13 FE1 2pz 0.7974 -0.0058 0.0202 14 FE1 2pz -0.4293 0.0079 -0.0454 15 FE1 2pz 0.3533 0.1208 0.3972 16 FE1 2pz 0.1521 -0.0288 -0.0446 17 FE1 3d0 0.0041 0.0041 0.0088 18 FE1 3d0 -0.0150 -0.0357 -0.0426 19 FE1 3d0 -0.1158 -0.0565 -0.2250 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0014 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0001 0.0000 0.0000 25 FE1 3d2+ -0.0009 0.0000 0.0000 26 FE1 4f0 0.0010 0.0036 -0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0028 30 FE2 1s 0.0011 1.6693 0.3147 31 FE2 1s -0.0019 1.6266 0.3243 32 FE2 1s -0.0029 -0.9637 -0.2168 33 FE2 1s 0.1205 0.7735 0.2818 34 FE2 1s 0.4750 -0.4024 -0.3415 35 FE2 1s 0.0685 0.0149 0.0144 36 FE2 2px 0.0007 0.0000 0.0000 37 FE2 2px 0.0005 0.0000 0.0000 38 FE2 2px -0.0003 0.0000 0.0000 39 FE2 2px 0.0020 0.0000 0.0000 40 FE2 2px 0.0006 0.0000 0.0000 41 FE2 2pz -0.0853 0.0120 0.0007 42 FE2 2pz -0.0578 0.0211 0.0019 43 FE2 2pz 0.0325 -0.0454 -0.0090 44 FE2 2pz 0.1731 0.3288 0.2548 45 FE2 2pz 0.1818 -0.0315 -0.0428 46 FE2 3d0 0.0001 -0.0067 -0.0069 47 FE2 3d0 0.0207 0.0271 0.0484 48 FE2 3d0 0.0173 0.1908 0.1335 49 FE2 3d1+ 0.0000 0.0000 0.0000 50 FE2 3d1+ 0.0004 0.0000 0.0000 51 FE2 3d1+ 0.0009 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0014 0.0032 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0029 0.0001 59 H1 1s -0.0042 -0.0017 0.0012 60 H1 1s 0.0122 -0.0611 0.0418 61 H23 1s -0.0077 -0.0034 0.0023 62 H23 1s 0.0257 -0.1223 0.0837 63 O1 1s 0.0002 -0.0339 0.0232 64 O1 1s 0.0301 -0.1014 0.0694 65 O1 2px -0.0063 -0.0086 0.0059 66 O1 2px -0.0053 0.0900 -0.0616 67 O1 2px -0.0223 0.0928 -0.0634 68 O1 2pz 0.0038 -0.0035 -0.0051 69 O1 2pz 0.0049 0.0449 0.0651 70 O1 2pz 0.0288 -0.1018 -0.1474 71 O1 3d0 -0.0055 0.0020 -0.0014 72 O1 3d1+ 0.0006 -0.0097 -0.0141 73 O1 3d2+ -0.0018 -0.0055 0.0038 74 O23 1s 0.0005 -0.0678 0.0464 75 O23 1s 0.0586 -0.2029 0.1389 76 O23 2px 0.0060 0.0086 -0.0059 77 O23 2px 0.0066 -0.0900 0.0615 78 O23 2px 0.0236 -0.0928 0.0636 79 O23 2py 0.0103 0.0149 -0.0102 80 O23 2py 0.0112 -0.1558 0.1066 81 O23 2py 0.0400 -0.1608 0.1099 82 O23 2pz 0.0075 -0.0070 -0.0102 83 O23 2pz 0.0085 0.0898 0.1303 84 O23 2pz 0.0534 -0.2038 -0.2952 85 O23 3d2- -0.0029 -0.0096 0.0066 86 O23 3d1- -0.0009 0.0168 0.0244 87 O23 3d0 -0.0108 0.0040 -0.0027 88 O23 3d1+ -0.0004 0.0097 0.0141 89 O23 3d2+ 0.0017 0.0055 -0.0038 90 N12 1s -0.0185 -0.0045 -0.0027 91 N12 2px 0.0057 0.0011 -0.0005 92 N12 2px 0.0072 0.0032 -0.0402 93 N12 2py 0.0098 0.0020 -0.0009 94 N12 2py 0.0116 0.0055 -0.0696 95 N12 2pz 0.0059 0.0021 -0.0026 96 N12 2pz 0.0182 -0.0083 -0.0297 97 N3 1s -0.0093 -0.0022 -0.0014 98 N3 2px -0.0058 -0.0011 0.0005 99 N3 2px -0.0069 -0.0032 0.0402 100 N3 2pz 0.0030 0.0011 -0.0013 101 N3 2pz 0.0095 -0.0042 -0.0149 102 N45 1s -0.0011 0.0009 0.0051 103 N45 2px -0.0001 0.0009 -0.0009 104 N45 2px -0.0092 0.0389 0.0114 105 N45 2py 0.0000 0.0015 -0.0015 106 N45 2py -0.0162 0.0674 0.0199 107 N45 2pz 0.0007 -0.0032 0.0010 108 N45 2pz -0.0063 -0.0248 -0.0183 109 N6 1s -0.0006 0.0005 0.0026 110 N6 2px 0.0000 -0.0009 0.0009 111 N6 2px 0.0094 -0.0388 -0.0114 112 N6 2pz 0.0004 -0.0016 0.0005 113 N6 2pz -0.0029 -0.0124 -0.0092 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2618 -2.9762 -1.5359 -0.9139 -0.8376 -0.7866 -0.7711 -0.7365 -0.7158 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0081 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 0.0096 -0.0018 0.0056 -0.0002 0.0003 2 FE1 2py -0.0006 0.7331 -0.0310 0.0391 -0.0110 0.0680 -0.0126 0.0398 -0.0014 0.0021 3 FE1 2py 0.0000 0.3968 -0.0109 0.0168 -0.0103 0.0320 -0.0139 0.0478 -0.0015 -0.0053 4 FE1 2py -0.0043 0.0064 0.0156 -0.0048 0.0449 -0.0866 -0.0354 -0.0082 0.0033 0.0114 5 FE1 2py 0.0000 0.0004 -0.0018 -0.0109 -0.0364 -0.0578 0.1193 -0.2323 0.0065 0.0259 6 FE1 3d2- -0.0001 0.0003 -0.0084 0.0135 0.0059 0.0256 0.0521 -0.0185 -0.0014 -0.5999 7 FE1 3d2- -0.0001 0.0006 -0.0061 0.0025 0.0043 0.0096 0.0478 -0.0297 -0.0006 -0.1825 8 FE1 3d2- 0.0036 -0.0006 -0.0057 0.0304 0.0719 0.0079 -0.0224 -0.0805 0.0037 0.0450 9 FE1 3d1- 0.0000 0.0000 -0.0128 0.0397 -0.0050 0.0306 0.0235 -0.0487 0.0011 -0.1865 10 FE1 3d1- 0.0011 0.0010 -0.0104 0.0179 -0.0049 0.0146 0.0262 -0.0662 0.0016 -0.0550 11 FE1 3d1- -0.0006 0.0001 0.0043 -0.0106 -0.0494 -0.0040 0.1407 -0.2032 0.0023 0.0283 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 -0.0004 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0008 -0.0003 -0.0010 -0.0016 -0.0012 0.0001 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0048 0.0069 -0.0095 -0.0081 -0.0017 0.0004 0.0002 0.0010 16 FE2 2py -0.7495 -0.0010 -0.0339 0.0497 -0.0685 -0.0586 -0.0123 0.0032 0.0014 0.0073 17 FE2 2py -0.3820 -0.0006 -0.0083 0.0114 -0.0471 -0.0179 0.0042 0.0093 0.0007 -0.0062 18 FE2 2py 0.0044 0.0001 0.0328 -0.0684 0.0566 0.1132 0.0750 -0.0546 -0.0120 0.0030 19 FE2 2py 0.0006 0.0000 -0.0010 0.0122 0.2615 0.0441 -0.1141 0.0018 0.0008 0.0335 20 FE2 3d2- -0.0012 0.0002 -0.0141 0.0406 0.0644 -0.0798 0.0115 0.0337 -0.0022 -0.5814 21 FE2 3d2- 0.0000 -0.0001 -0.0110 0.0232 0.0628 -0.0463 0.0011 0.0252 -0.0010 -0.1252 22 FE2 3d2- -0.0045 -0.0008 -0.0015 0.0201 0.0779 -0.0367 0.0392 -0.0868 -0.0028 0.0485 23 FE2 3d1- 0.0032 0.0001 0.0217 -0.0932 -0.0685 0.0462 0.0596 0.0121 -0.0034 0.2832 24 FE2 3d1- 0.0017 0.0005 0.0168 -0.0541 -0.0806 0.0190 0.0505 0.0095 -0.0022 0.0549 25 FE2 3d1- 0.0005 -0.0004 0.0070 -0.0481 -0.1811 0.0052 0.1509 -0.0520 -0.0125 -0.0382 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0002 0.0001 0.0020 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0013 -0.0008 -0.0019 0.0016 0.0012 -0.0001 0.0010 28 FE2 4f1- -0.0005 0.0000 0.0006 -0.0017 0.0005 -0.0007 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0006 0.0001 -0.1613 -0.3177 0.0262 -0.0117 -0.0671 -0.0405 0.0028 -0.0382 30 H23 1s -0.0034 0.0007 -0.0177 -0.1330 -0.1338 0.0112 -0.0479 0.1167 -0.0077 -0.0785 31 O1 2py -0.0006 0.0006 0.0039 -0.0665 0.1326 -0.1109 0.3909 0.2236 0.3344 0.0444 32 O1 2py -0.0010 0.0011 0.0009 -0.0504 0.0974 -0.0926 0.3216 0.1987 0.2842 0.0406 33 O1 2py -0.0007 -0.0003 0.0007 -0.0158 -0.1134 -0.0049 0.0540 0.1744 0.0770 -0.0408 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0015 -0.0001 -0.0001 0.0015 0.0012 0.0034 0.0009 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0010 0.0003 -0.0015 -0.0019 -0.0018 -0.0006 36 O23 1s -0.0039 0.0055 0.6237 -0.0915 -0.0239 -0.0180 -0.0532 0.0057 0.0038 -0.0834 37 O23 1s 0.0095 -0.0068 -0.7405 0.1440 -0.0621 0.0400 0.1276 0.1304 -0.0156 0.1328 38 O23 2px 0.0030 -0.0029 0.0208 0.3971 -0.1308 0.1161 -0.2300 -0.1230 0.6342 0.0115 39 O23 2px 0.0009 -0.0025 0.0027 0.3270 -0.1244 0.1015 -0.1850 -0.0889 0.5310 0.0190 40 O23 2px 0.0000 -0.0002 0.0102 0.0646 -0.0169 0.0131 -0.0414 -0.0532 0.1415 0.0297 41 O23 2py 0.0038 -0.0040 0.0448 0.5596 0.0327 -0.0306 0.3044 0.1451 -0.3739 0.1096 42 O23 2py 0.0004 -0.0020 0.0099 0.4688 -0.0318 -0.0196 0.2529 0.1670 -0.3188 0.1156 43 O23 2py -0.0047 -0.0010 0.0210 0.0845 -0.2268 0.0150 0.0226 0.2413 -0.0953 -0.0313 44 O23 2pz -0.0045 -0.0047 0.0076 -0.0640 -0.0182 0.7534 0.2556 -0.0673 -0.0106 -0.0359 45 O23 2pz -0.0063 -0.0047 0.0090 -0.0418 0.0248 0.6282 0.1678 -0.0192 -0.0062 -0.0236 46 O23 2pz -0.0079 0.0012 0.0024 -0.0197 -0.2006 0.0379 0.2652 -0.1900 -0.0008 -0.0016 47 O23 3d2- 0.0009 -0.0011 -0.0217 -0.0160 0.0005 -0.0009 -0.0015 -0.0004 -0.0041 -0.0025 48 O23 3d1- -0.0015 -0.0017 0.0015 -0.0036 0.0046 0.0016 -0.0051 0.0023 0.0023 -0.0007 49 O23 3d0 0.0007 -0.0008 0.0073 0.0165 -0.0023 -0.0052 0.0029 0.0046 -0.0005 0.0013 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0024 0.0039 0.0014 -0.0008 0.0033 -0.0038 0.0003 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0115 -0.0005 0.0004 0.0022 0.0011 -0.0058 0.0025 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0053 -0.0243 0.0544 -0.1266 0.0034 0.0090 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0163 0.0641 -0.1346 0.3184 -0.0065 -0.0325 54 N12 2px -0.0014 -0.0011 0.0031 -0.0121 -0.0281 0.0587 -0.1275 0.3210 -0.0124 -0.0527 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0280 0.1038 -0.2333 0.5428 -0.0156 -0.0505 56 N12 2py -0.0005 -0.0037 -0.0038 -0.0038 -0.0334 0.1394 -0.2931 0.6804 -0.0165 -0.0999 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0056 -0.0250 0.0919 -0.1966 0.4503 -0.0118 -0.0405 58 N12 2pz 0.0000 -0.0023 -0.0021 0.0006 -0.0074 0.0888 -0.2453 0.5337 -0.0132 -0.0763 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0034 -0.0001 -0.0037 0.0013 0.0028 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0096 0.0204 -0.0353 0.0627 -0.0032 -0.0046 61 N45 1s -0.0020 0.0000 -0.0008 0.0157 0.1304 0.0122 -0.0409 -0.0122 0.0018 0.0150 62 N45 2px 0.0012 0.0000 0.0005 -0.0371 -0.3265 -0.0363 0.0991 0.0332 -0.0014 -0.0458 63 N45 2px 0.0034 0.0004 0.0012 -0.0353 -0.3260 -0.0189 0.0781 0.0486 -0.0003 -0.0601 64 N45 2py 0.0019 0.0000 0.0016 -0.0649 -0.5599 -0.0529 0.1703 0.0541 -0.0090 -0.0766 65 N45 2py 0.0053 -0.0002 -0.0044 -0.0704 -0.7169 -0.0798 0.2141 0.0682 -0.0117 -0.1191 66 N45 2pz -0.0019 0.0000 -0.0007 0.0507 0.4598 0.0469 -0.1323 -0.0424 0.0055 0.0619 67 N45 2pz -0.0010 0.0002 -0.0044 0.0646 0.4929 0.0415 -0.2022 -0.0326 0.0132 0.0885 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 0.0050 -0.0009 -0.0016 0.0017 0.0015 69 N6 2py -0.0008 -0.0005 -0.0032 -0.0031 -0.0654 -0.0232 0.0362 -0.0078 -0.0012 -0.0066 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1613 -0.1331 -0.0814 -0.0547 -0.0263 -0.0185 -0.0169 Occ. No. 1.0174 0.9826 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0011 -0.0009 -0.0020 0.0018 -0.0025 -0.0002 0.0014 0.0004 0.0008 2 FE1 2py 0.0021 0.0081 -0.0066 -0.0143 0.0127 -0.0177 -0.0016 0.0099 0.0029 0.0058 3 FE1 2py -0.0034 -0.0027 0.0018 0.0075 0.0009 -0.0151 0.0035 0.0132 0.0032 -0.0020 4 FE1 2py -0.0246 -0.0026 0.0419 -0.2760 0.0479 0.5118 0.1533 -0.2662 -0.0100 0.1370 5 FE1 2py 0.0244 0.0274 -0.0380 0.2822 -2.2801 -0.3487 -1.1345 -0.3451 0.0513 0.4593 6 FE1 3d2- 0.1714 0.1709 0.6008 0.0137 0.0014 0.0168 0.0162 0.0084 -0.0215 -0.0472 7 FE1 3d2- 0.0601 0.0557 0.1767 0.0144 -0.0108 -0.0232 -0.0136 -0.0096 -0.0152 -0.0299 8 FE1 3d2- 0.0086 0.0391 0.0000 -0.0870 0.2679 0.4801 0.3251 0.4534 0.0646 0.0028 9 FE1 3d1- -0.5958 -0.5978 0.1858 0.0052 0.0225 0.0228 0.0262 0.0005 0.0187 0.0434 10 FE1 3d1- -0.1912 -0.1886 0.0506 0.0169 -0.0002 -0.0105 0.0015 0.0001 0.0146 0.0305 11 FE1 3d1- 0.0631 0.0314 -0.0896 0.0488 0.3224 -0.2286 0.0464 -0.0856 -0.0648 -0.1210 12 FE1 4f3- 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0001 0.0006 13 FE1 4f2- -0.0001 -0.0001 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0006 0.0016 14 FE1 4f1- 0.0002 0.0001 -0.0002 0.0000 0.0000 0.0003 0.0002 0.0008 -0.0002 -0.0003 15 FE2 2py -0.0008 0.0014 0.0017 -0.0035 -0.0005 -0.0021 -0.0017 0.0036 0.0021 0.0033 16 FE2 2py -0.0057 0.0104 0.0121 -0.0257 -0.0037 -0.0153 -0.0125 0.0267 0.0156 0.0244 17 FE2 2py 0.0036 -0.0033 -0.0032 0.0078 -0.0100 -0.0036 -0.0032 -0.0006 0.0103 0.0178 18 FE2 2py 0.0285 -0.0085 -0.0529 -0.2549 0.2276 0.3902 0.3078 0.0189 -0.1587 -0.3358 19 FE2 2py -0.0240 0.0186 0.0463 1.5493 1.4950 -1.0240 0.0473 1.6635 0.0301 -0.4045 20 FE2 3d2- -0.2798 0.2769 -0.5795 0.0070 -0.0011 0.0457 -0.0311 -0.0223 0.0035 0.0074 21 FE2 3d2- -0.0722 0.0654 -0.1182 0.0111 0.0172 -0.0103 -0.0040 -0.0038 0.0008 -0.0107 22 FE2 3d2- 0.0114 0.0221 0.0088 -0.0912 -0.3003 0.2331 0.0256 0.1424 -0.0001 0.2221 23 FE2 3d1- -0.5829 0.5780 0.2809 0.0206 0.0244 -0.0073 -0.0330 -0.0217 -0.0060 -0.0083 24 FE2 3d1- -0.1286 0.1230 0.0503 -0.0242 0.0079 0.0446 -0.0069 -0.0152 0.0016 0.0012 25 FE2 3d1- 0.0668 -0.0368 -0.0949 0.2565 0.1610 -0.1683 0.0514 0.2886 -0.0520 -0.0124 26 FE2 4f3- 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0005 -0.0002 0.0019 -0.0007 27 FE2 4f2- 0.0003 -0.0002 0.0008 0.0004 0.0006 0.0010 -0.0010 -0.0023 -0.0010 -0.0008 28 FE2 4f1- 0.0006 -0.0005 0.0000 0.0000 0.0001 0.0009 -0.0005 0.0016 0.0006 0.0007 29 H23 1s -0.0014 -0.0423 -0.0082 0.0002 0.0089 -0.0583 -0.0728 -0.0237 -0.0222 -0.0402 30 H23 1s -0.0032 -0.0679 -0.0103 -0.2542 0.0222 0.7112 0.5340 -0.2567 0.0422 0.1032 31 O1 2py 0.0123 -0.0652 0.0019 -0.0487 0.0291 0.0705 -0.0309 0.0827 -0.0493 -0.0047 32 O1 2py 0.0084 -0.0662 0.0012 -0.0075 0.0243 0.0972 -0.0316 0.1541 -0.0898 -0.0085 33 O1 2py -0.0061 -0.0438 -0.0057 -0.3156 0.1394 -0.2478 0.1259 -1.0516 0.3629 -0.0899 34 O1 3d2- -0.0006 -0.0010 -0.0003 -0.0014 0.0005 -0.0029 -0.0018 -0.0012 0.0024 0.0005 35 O1 3d1- 0.0007 0.0007 0.0006 -0.0002 -0.0016 0.0013 -0.0040 -0.0005 0.0001 0.0060 36 O23 1s -0.0058 -0.0613 -0.0051 -0.0531 0.0275 -0.0830 -0.0765 0.0300 -0.0027 -0.0048 37 O23 1s 0.0214 0.0840 -0.0087 0.3585 -0.1420 0.0150 0.0762 -0.0359 -0.0276 -0.0136 38 O23 2px -0.0140 0.1029 0.0092 0.0081 -0.0013 -0.1376 -0.0492 -0.0802 -0.0891 -0.0007 39 O23 2px -0.0050 0.1079 0.0036 -0.0778 0.0226 -0.1158 -0.0559 -0.1527 -0.1802 0.0060 40 O23 2px 0.0133 0.0347 -0.0001 -0.2968 -0.0244 1.6630 1.1101 0.3656 0.7054 0.1559 41 O23 2py 0.0019 0.0465 0.0209 -0.0952 0.0593 -0.1076 -0.1633 -0.0213 -0.0052 -0.1033 42 O23 2py 0.0093 0.0530 0.0104 -0.1734 0.0898 -0.0419 -0.2035 -0.0742 -0.0108 -0.1812 43 O23 2py 0.0102 -0.0278 -0.0153 -1.0460 0.2422 2.5917 2.3995 -0.8836 -0.0050 0.7766 44 O23 2pz 0.0555 0.0036 -0.1790 -0.0656 -0.0877 -0.0184 -0.0154 0.1066 0.0136 -0.0206 45 O23 2pz 0.0512 0.0107 -0.1679 -0.0884 -0.1031 -0.0036 -0.0286 0.1402 0.0294 -0.0288 46 O23 2pz 0.0733 0.0095 -0.1197 -0.0209 -1.0340 -0.0614 -0.4430 -1.0857 0.0160 0.8780 47 O23 3d2- -0.0004 -0.0038 -0.0007 0.0039 -0.0021 0.0021 0.0031 -0.0041 -0.0014 0.0015 48 O23 3d1- -0.0032 -0.0005 0.0049 -0.0004 -0.0029 0.0009 -0.0002 0.0021 0.0029 -0.0013 49 O23 3d0 0.0004 0.0033 0.0022 -0.0069 0.0024 -0.0038 0.0008 0.0039 0.0023 0.0048 50 O23 3d1+ -0.0026 -0.0011 0.0019 0.0000 0.0001 -0.0012 0.0045 0.0020 -0.0059 -0.0029 51 O23 3d2+ -0.0004 0.0012 0.0001 -0.0038 0.0018 -0.0043 -0.0036 0.0023 -0.0023 0.0018 52 N12 1s 0.0090 0.0106 -0.0124 -0.0114 0.0135 -0.0066 0.0036 0.0001 0.0027 0.0096 53 N12 2px -0.0228 -0.0270 0.0391 -0.0025 0.0426 -0.0219 0.0215 -0.0675 0.0884 0.1689 54 N12 2px -0.0411 -0.0542 0.0471 0.0018 0.1325 -0.1725 -0.0107 -0.3052 0.2166 0.5316 55 N12 2py -0.0470 -0.0536 0.0633 0.0210 -0.0073 0.0378 0.0296 -0.0089 -0.0101 -0.0255 56 N12 2py -0.0904 -0.0983 0.1178 -0.0505 0.2002 0.1758 0.1372 -0.0979 -0.0069 -0.0541 57 N12 2pz -0.0415 -0.0462 0.0492 -0.0057 0.0241 0.0428 0.0217 0.0693 -0.0740 -0.1616 58 N12 2pz -0.0768 -0.0744 0.1056 -0.0821 0.1620 0.2145 0.1093 0.1881 -0.1969 -0.4814 59 N3 2py -0.0037 -0.0033 -0.0021 0.0113 -0.0358 0.0310 -0.0054 0.0347 -0.0456 -0.1278 60 N3 2py -0.0092 -0.0021 0.0176 -0.0277 0.0029 0.2213 0.0803 0.1709 -0.1430 -0.3586 61 N45 1s -0.0111 0.0119 0.0181 -0.0259 -0.0059 -0.0046 0.0041 0.0140 0.0068 0.0076 62 N45 2px 0.0282 -0.0312 -0.0505 -0.0471 -0.0479 -0.0807 0.1569 0.0003 0.2627 -0.1509 63 N45 2px 0.0312 -0.0419 -0.0554 -0.1637 -0.0862 -0.2686 0.5176 -0.0197 0.8049 -0.5638 64 N45 2py 0.0537 -0.0570 -0.0873 0.0399 -0.0014 0.0599 0.0711 -0.2517 -0.2244 -0.0155 65 N45 2py 0.0804 -0.0827 -0.1347 -0.1058 -0.0604 0.2037 0.3113 -0.8081 -0.7376 -0.1377 66 N45 2pz -0.0447 0.0467 0.0680 0.0050 -0.0117 -0.1286 0.2210 -0.1107 -0.0630 -0.1137 67 N45 2pz -0.0694 0.0629 0.1161 0.0273 0.0367 -0.2555 0.6532 -0.3413 -0.1607 -0.3698 68 N6 2py 0.0023 -0.0014 0.0003 0.0584 0.0436 0.1143 -0.1000 -0.1557 0.1231 -0.1068 69 N6 2py 0.0122 -0.0044 -0.0181 0.0834 0.0566 0.3982 -0.2834 -0.4633 0.3809 -0.3082 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0055 0.0267 0.0352 0.0712 0.0791 0.1091 0.1434 0.1925 0.2276 0.2484 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0034 0.0010 0.0014 -0.0042 -0.0015 -0.0021 0.0156 -0.0082 -0.0037 0.0018 2 FE1 2py 0.0248 0.0076 0.0098 -0.0302 -0.0105 -0.0154 0.1139 -0.0601 -0.0271 0.0129 3 FE1 2py -0.0139 -0.0002 0.0124 -0.0382 -0.0198 -0.0057 0.0926 -0.0480 -0.0486 0.0236 4 FE1 2py 0.2771 0.0042 -0.4154 0.8142 0.3613 0.2679 -1.3993 0.5213 0.7626 -0.5090 5 FE1 2py 1.6932 0.3768 -0.1040 0.3655 0.6530 -0.7911 0.5198 -0.2204 -0.5755 0.1532 6 FE1 3d2- -0.0133 -0.0106 -0.0321 0.0077 0.0011 -0.0004 0.0326 -0.0282 -0.0288 -0.0903 7 FE1 3d2- -0.0170 -0.0093 -0.0585 0.0087 0.0059 -0.0210 -0.0084 0.0259 -0.0599 -0.1261 8 FE1 3d2- 0.0659 0.0345 0.9680 -0.2909 -0.2657 0.3254 -0.4020 -0.1047 0.5747 2.7187 9 FE1 3d1- 0.0183 0.0073 0.0027 -0.0010 0.0033 -0.0127 0.0450 0.0003 -0.0247 0.0820 10 FE1 3d1- 0.0104 0.0078 0.0312 -0.0166 -0.0036 -0.0128 -0.0454 0.0365 0.0084 0.0979 11 FE1 3d1- -0.2976 -0.0779 -0.7075 0.1507 0.1510 -0.0716 0.0798 0.3730 -0.5818 -1.9092 12 FE1 4f3- 0.0006 -0.0016 -0.0004 0.0003 0.0016 0.0001 0.0006 0.0000 -0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0006 -0.0008 0.0004 -0.0002 0.0000 0.0012 -0.0008 -0.0023 0.0000 14 FE1 4f1- 0.0012 0.0000 -0.0010 -0.0002 -0.0002 0.0001 0.0011 0.0014 -0.0025 0.0006 15 FE2 2py 0.0044 0.0000 0.0057 0.0062 -0.0050 0.0172 0.0057 0.0010 -0.0006 -0.0069 16 FE2 2py 0.0325 0.0000 0.0417 0.0457 -0.0366 0.1269 0.0422 0.0071 -0.0042 -0.0512 17 FE2 2py 0.0271 -0.0015 0.0118 0.0267 -0.0300 0.0739 0.0320 0.0167 -0.0229 -0.0296 18 FE2 2py -0.6999 -0.0170 -0.1526 -0.8606 0.3680 -1.5733 -0.5064 -0.4082 0.5122 0.5606 19 FE2 2py -0.2082 -0.1078 1.4580 -0.1938 -0.3392 0.4160 -0.4503 0.6063 0.0116 0.1970 20 FE2 3d2- -0.0165 -0.0057 0.0192 -0.0094 -0.0333 0.0384 -0.0272 -0.0723 -0.0384 0.0029 21 FE2 3d2- -0.0325 -0.0100 0.0183 -0.0317 -0.0370 0.0055 -0.0522 -0.0407 -0.0509 0.0376 22 FE2 3d2- 0.7276 0.2123 -0.6169 0.6148 0.9932 -0.7559 1.1261 1.8995 0.8450 -0.9117 23 FE2 3d1- -0.0151 0.0001 -0.0139 -0.0131 0.0069 -0.0297 -0.0235 -0.0770 0.0053 0.0151 24 FE2 3d1- -0.0062 -0.0062 0.0300 -0.0043 -0.0438 0.0646 0.0044 -0.0603 -0.0255 -0.0135 25 FE2 3d1- 0.3181 0.1202 -0.2429 0.4905 0.7578 -0.4106 0.4831 1.4028 0.8868 -0.7144 26 FE2 4f3- 0.0004 0.0008 -0.0010 0.0005 0.0012 -0.0001 0.0001 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 -0.0001 0.0003 0.0011 -0.0018 -0.0011 -0.0007 0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0002 0.0007 -0.0007 -0.0015 0.0013 0.0006 0.0018 -0.0023 0.0011 29 H23 1s 0.0082 0.0051 0.0466 0.0345 0.0298 0.0134 0.0038 -0.1616 0.2282 -0.0980 30 H23 1s -0.2067 0.0197 -0.0541 0.0992 0.1304 0.2354 0.0914 -2.1646 3.3518 -0.9732 31 O1 2py 0.0591 0.0548 0.0785 -0.0175 0.0462 0.0307 0.0002 -0.0969 -0.1022 -0.0914 32 O1 2py 0.0858 0.1160 0.1936 -0.0808 0.1199 0.0710 -0.0512 -0.2272 -0.2842 -0.2254 33 O1 2py -1.0308 -0.8668 -1.1576 0.2257 -1.7689 0.3027 0.1797 -0.8077 -0.2151 -0.7384 34 O1 3d2- 0.0000 -0.0033 -0.0013 0.0017 -0.0097 0.0054 0.0080 -0.0103 -0.0054 -0.0083 35 O1 3d1- -0.0024 -0.0037 0.0031 0.0013 -0.0012 0.0062 -0.0063 -0.0014 0.0003 0.0071 36 O23 1s 0.0613 0.0137 0.0521 0.0135 -0.0019 0.0385 0.0656 -0.0786 0.0297 -0.0431 37 O23 1s -0.1498 -0.0243 -0.2693 -0.0625 0.1660 -0.4792 -0.7353 0.6512 -0.3931 0.3070 38 O23 2px -0.0800 0.0923 -0.0390 -0.0517 0.1219 0.0316 -0.0292 -0.0042 0.2544 0.0513 39 O23 2px -0.1433 0.2320 -0.1383 -0.1269 0.4008 0.1014 -0.0527 -0.0577 0.7980 0.1258 40 O23 2px 0.7183 -0.9196 0.4209 1.3679 -1.0556 -1.4614 0.1521 0.0765 2.0804 0.3614 41 O23 2py 0.0496 -0.0361 0.1031 0.0704 0.0196 -0.0702 -0.0374 -0.1817 0.2743 -0.0808 42 O23 2py 0.0862 -0.0816 0.1833 0.2152 0.0657 -0.2012 -0.1687 -0.5078 0.8968 -0.2181 43 O23 2py -1.6203 0.3277 -1.7789 -1.0098 0.2853 1.4490 0.4598 -1.8047 2.5681 -0.9813 44 O23 2pz -0.1154 -0.0265 0.1261 -0.0470 -0.0734 0.0859 -0.0203 0.1547 0.0654 -0.1411 45 O23 2pz -0.1609 -0.0450 0.3062 -0.1700 -0.2220 0.1790 -0.0564 0.3607 0.1619 -0.3360 46 O23 2pz 2.2178 0.3621 -3.1520 3.5558 2.2818 0.0734 0.6895 0.5883 -0.4066 -2.1793 47 O23 3d2- -0.0045 0.0025 -0.0022 -0.0017 0.0037 0.0077 0.0026 -0.0122 0.0197 -0.0063 48 O23 3d1- -0.0060 0.0029 0.0050 -0.0110 -0.0049 -0.0074 0.0042 0.0040 0.0012 0.0005 49 O23 3d0 0.0067 0.0018 0.0000 0.0001 -0.0004 0.0034 0.0130 0.0155 0.0002 0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0000 -0.0094 0.0004 -0.0110 0.0098 0.0040 0.0006 -0.0076 51 O23 3d2+ 0.0005 0.0054 -0.0006 -0.0075 0.0025 0.0123 0.0070 -0.0062 -0.0200 -0.0065 52 N12 1s 0.0212 0.0066 0.0043 -0.0016 0.0095 -0.0273 0.0859 -0.0361 -0.0070 0.0124 53 N12 2px 0.0100 -0.2309 0.0622 -0.1276 0.1668 0.0056 -0.0270 0.0042 0.0090 -0.0963 54 N12 2px -0.0037 -0.7323 -0.0706 -0.4227 0.7364 -0.0141 -0.4695 0.3093 -0.1108 -1.4184 55 N12 2py -0.2555 0.1063 0.0744 0.2286 0.0144 -0.0282 0.0374 0.0186 0.0000 0.0031 56 N12 2py -0.7795 0.3327 0.1177 0.9873 0.0683 -0.0281 -0.4740 0.3821 0.0202 -0.1239 57 N12 2pz 0.1073 -0.0159 -0.1455 -0.1413 -0.1392 0.0929 -0.0229 -0.0112 0.1088 0.0545 58 N12 2pz 0.2854 -0.0604 -0.2524 -0.6556 -0.7143 0.5810 -0.8795 0.1163 0.6489 0.8113 59 N3 2py -0.0696 -0.1769 -0.0043 0.0498 0.1296 0.0935 0.0425 -0.0030 -0.0205 0.0841 60 N3 2py -0.1887 -0.5429 0.1527 0.1581 0.4672 0.4740 0.1677 -0.1111 0.0511 1.1678 61 N45 1s 0.0141 -0.0002 0.0494 0.0244 -0.0195 0.0745 0.0010 0.0241 0.0153 -0.0123 62 N45 2px 0.0132 0.0802 -0.0194 -0.0245 0.1114 0.0303 -0.0756 -0.0948 -0.0264 0.0237 63 N45 2px -0.2139 0.2708 0.0041 -0.4081 0.2675 -0.0146 -0.7324 -1.1253 -0.4511 0.5287 64 N45 2py 0.0442 -0.0299 0.0728 -0.0086 -0.0416 -0.0699 0.0177 0.0158 0.0038 0.0189 65 N45 2py -0.0046 -0.1368 0.1826 -0.2668 -0.1025 -0.7564 -0.0360 -0.0106 -0.0419 0.2611 66 N45 2pz 0.0896 0.0137 0.1986 -0.0085 -0.0050 0.0000 -0.0381 0.0171 -0.0811 0.0222 67 N45 2pz 0.2950 -0.0085 1.2722 -0.1041 -0.5250 0.7372 -0.3092 -0.3477 -0.4774 0.2646 68 N6 2py 0.0180 0.0571 0.0378 -0.0697 0.0408 0.0206 0.0680 0.0827 0.0035 -0.0163 69 N6 2py 0.1735 0.2726 0.0348 -0.1743 0.3748 -0.0210 0.5957 0.9421 0.3041 -0.3427 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2722 0.3499 0.7169 0.7845 0.8550 0.9915 1.1003 1.1981 1.2173 1.2318 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0016 -0.0182 0.0050 -0.0165 0.0099 0.0019 0.0027 0.0046 0.0054 0.0002 2 FE1 2py 0.0115 -0.1336 0.0375 -0.1233 0.0745 0.0144 0.0202 0.0347 0.0410 0.0017 3 FE1 2py -0.0036 -0.1372 -0.0175 0.0726 -0.0259 -0.0099 -0.0083 -0.0157 -0.0332 -0.0018 4 FE1 2py 0.8896 2.2607 0.3453 -0.2765 -0.1491 0.1692 0.1307 -0.3839 0.1229 0.0117 5 FE1 2py -0.3181 1.2149 -0.3801 0.5148 -0.3161 -0.2221 -0.0421 0.3921 -0.2072 -0.0173 6 FE1 3d2- -0.0427 0.0125 -0.0530 0.0092 -0.0777 -0.4540 0.2131 -0.1300 0.0871 0.0118 7 FE1 3d2- -0.0372 0.0178 0.1204 -0.1681 0.2321 0.9666 -0.4826 0.2468 -0.1760 -0.0241 8 FE1 3d2- 0.9960 -0.7594 0.2233 0.1985 -0.3993 -1.2105 0.5821 0.1288 -0.2054 -0.0418 9 FE1 3d1- -0.0345 0.0130 -0.0348 0.1986 0.0420 0.2789 -0.0496 -0.2442 0.1527 0.0263 10 FE1 3d1- -0.0190 0.0508 0.1180 -0.5859 0.0214 -0.5501 0.0753 0.4982 -0.3468 -0.0567 11 FE1 3d1- -0.1563 -2.2759 -0.4496 0.7746 -0.2085 0.7184 -0.2049 -0.0386 0.2727 0.0555 12 FE1 4f3- 0.0002 -0.0002 -0.0003 0.0003 -0.0003 0.0002 0.0001 -0.0001 0.0002 0.0001 13 FE1 4f2- 0.0017 -0.0038 -0.0009 0.0009 -0.0014 -0.0015 -0.0009 0.0004 -0.0023 -0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 0.0026 0.0012 0.0003 0.0014 0.0016 -0.0011 -0.0001 15 FE2 2py 0.0138 0.0133 -0.0191 -0.0047 0.0068 0.0063 0.0034 0.0062 0.0040 -0.0003 16 FE2 2py 0.1024 0.0993 -0.1448 -0.0358 0.0521 0.0484 0.0261 0.0481 0.0313 -0.0020 17 FE2 2py 0.0617 0.0692 0.0962 0.0244 -0.0383 -0.0273 -0.0462 -0.0536 -0.0186 0.0020 18 FE2 2py -0.6698 -2.0996 -0.4000 0.1990 0.0811 -0.1093 0.5558 -0.0669 0.0862 0.0142 19 FE2 2py -1.0301 -0.7925 0.6629 -0.1089 -0.3465 -0.1381 -0.2671 0.0512 -0.3038 -0.0112 20 FE2 3d2- -0.0421 0.0195 0.0231 -0.1439 -0.4113 0.2025 0.2493 0.0854 0.0410 0.0047 21 FE2 3d2- -0.0111 -0.0156 -0.1993 0.2799 1.0220 -0.4653 -0.6122 -0.2295 -0.0871 -0.0111 22 FE2 3d2- 1.2155 0.0171 0.1076 -0.1110 -1.5281 0.3487 0.2063 0.3967 0.6297 0.0562 23 FE2 3d1- 0.0298 -0.0192 -0.1954 -0.1354 -0.2489 -0.0619 -0.3863 -0.1541 0.1071 0.0101 24 FE2 3d1- 0.0323 0.0563 0.6446 0.3603 0.5053 0.1152 0.9560 0.3921 -0.2857 -0.0288 25 FE2 3d1- -1.2838 -1.8865 -0.9854 -0.2490 -0.6775 0.2436 -0.2074 0.0537 0.6528 0.0633 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0000 -0.0002 0.0002 -0.0002 0.0001 0.0007 -0.0047 27 FE2 4f2- -0.0036 -0.0019 -0.0015 0.0006 0.0018 0.0014 0.0034 0.0017 0.0030 0.0004 28 FE2 4f1- 0.0021 0.0024 0.0019 0.0015 -0.0003 0.0015 -0.0032 -0.0022 0.0017 0.0004 29 H23 1s 0.0193 -0.0061 -0.1363 -0.2539 0.0972 -0.0628 -0.5479 1.1910 -0.4747 -0.0398 30 H23 1s 1.0387 -0.4229 0.1735 0.3471 0.3201 0.4600 1.5396 -2.5339 1.1898 0.1049 31 O1 2py 0.0211 -0.0052 -0.0861 -0.1700 -0.0791 -0.1012 0.0414 0.0158 -0.0435 0.0611 32 O1 2py -0.0047 -0.0079 0.0827 0.1758 0.0437 0.0920 -0.0861 -0.0472 -0.0060 -0.0930 33 O1 2py -0.1054 -0.0350 -0.1984 -0.1523 0.9568 0.4489 -0.1333 -0.2973 0.1105 0.2027 34 O1 3d2- 0.0110 -0.0061 -0.0137 -0.0322 -0.0469 -0.0398 0.0020 0.0014 0.0104 0.0032 35 O1 3d1- 0.0027 0.0089 -0.0217 0.0048 -0.0275 0.0477 -0.0140 0.0010 0.0045 0.0179 36 O23 1s 0.1105 -0.0558 -0.0207 -0.0248 0.0065 -0.0334 -0.2278 0.1149 -0.0906 -0.0091 37 O23 1s -1.7715 0.7046 -0.2509 -0.3442 0.2005 0.0448 -0.0647 0.3095 -0.1664 -0.0055 38 O23 2px 0.0078 -0.0065 0.1201 0.2076 0.0958 0.1351 -0.0198 0.1025 -0.0835 0.1266 39 O23 2px 0.0157 0.0398 -0.0131 -0.0666 -0.0623 -0.0250 0.4184 -0.0777 0.2169 -0.1703 40 O23 2px 1.7367 -0.6772 0.2050 0.1489 -0.7958 -0.2241 0.8407 -0.6066 0.4308 0.3709 41 O23 2py 0.0649 -0.0444 0.0371 0.0238 -0.0025 0.0297 0.0608 0.1865 -0.1578 -0.0655 42 O23 2py 0.0181 0.0276 0.1386 0.2287 -0.0159 0.1405 0.5391 -0.1995 0.2683 0.1139 43 O23 2py 2.7771 -1.0076 -0.0269 -0.0313 0.5604 0.5200 1.1941 -1.6853 1.0463 -0.0953 44 O23 2pz 0.1077 0.2481 -0.0894 0.0589 0.0433 -0.1522 -0.1207 -0.1697 0.0421 0.0095 45 O23 2pz 0.3081 0.8158 -0.0800 0.0220 -0.0493 -0.0257 -0.3344 -0.2757 0.2251 0.0235 46 O23 2pz 0.3974 1.0521 -0.8045 0.2403 -0.7480 0.9611 -0.1427 0.2598 0.3954 0.0471 47 O23 3d2- -0.0058 0.0035 -0.0338 -0.0678 -0.0172 -0.0429 -0.0922 0.1640 -0.0468 -0.0096 48 O23 3d1- -0.0028 -0.0071 0.0243 -0.0189 -0.0166 0.0522 0.0682 0.0963 -0.0444 -0.0231 49 O23 3d0 0.0131 -0.0066 0.0084 0.0214 0.0482 0.0359 -0.0067 -0.0866 0.0389 0.0022 50 O23 3d1+ -0.0045 -0.0144 0.0390 -0.0164 0.0219 -0.0246 0.0554 0.0549 -0.0347 0.0254 51 O23 3d2+ 0.0159 -0.0076 0.0039 0.0022 -0.0434 -0.0205 0.0552 -0.0927 0.0381 -0.0014 52 N12 1s -0.0407 0.0856 0.0418 -0.1369 0.0646 0.0184 -0.0029 -0.0308 0.0199 0.0018 53 N12 2px -0.0481 0.0291 -0.1438 0.4481 -0.2031 0.0780 -0.0913 0.2564 0.1081 -0.2904 54 N12 2px -0.1142 -0.0392 0.1227 -0.4832 0.2292 0.3868 -0.1059 -0.2542 0.0560 0.1763 55 N12 2py -0.0192 0.0668 -0.1724 0.5370 -0.2984 -0.0486 -0.0368 0.2756 -0.2114 0.1343 56 N12 2py 0.4768 -0.1373 0.4374 -1.1537 0.3819 0.2332 -0.0296 -0.1822 0.1590 -0.0790 57 N12 2pz -0.0928 0.1010 -0.2075 0.4985 -0.2026 -0.1937 0.0169 0.1249 -0.2646 -0.0126 58 N12 2pz 0.3282 0.5781 0.4262 -0.9679 0.4032 -0.0316 0.0456 -0.1820 0.1170 -0.0102 59 N3 2py 0.0309 0.0156 0.0385 -0.1170 0.0285 -0.0843 0.0539 -0.0793 -0.1528 -0.1382 60 N3 2py 0.3376 -0.0126 0.1151 -0.1624 -0.0051 -0.2226 0.0816 0.1225 0.0006 0.0534 61 N45 1s -0.0835 -0.0515 -0.1423 -0.0280 0.0483 0.0216 0.0286 0.0026 0.0170 -0.0001 62 N45 2px -0.0611 0.0218 0.4767 0.1154 -0.0718 -0.1804 -0.2563 0.2983 0.5876 0.9800 63 N45 2px -0.0254 0.1770 -0.4979 -0.0053 0.5584 -0.0495 0.1156 -0.3914 -0.5399 -0.7643 64 N45 2py -0.0602 -0.0452 0.5615 0.1144 -0.2104 -0.2233 -0.3282 0.0175 0.0296 -0.5157 65 N45 2py 0.4936 -0.1157 -1.2355 -0.1599 0.4137 0.0145 0.0714 -0.1446 0.1646 0.4028 66 N45 2pz 0.1461 0.0322 -0.5373 -0.0340 0.2270 0.0350 0.3347 0.4706 0.5820 0.0663 67 N45 2pz 0.0729 0.5953 1.1175 0.1621 -0.1192 -0.1339 -0.1625 -0.2685 -0.7418 -0.0775 68 N6 2py 0.0171 -0.0312 -0.1292 -0.0407 -0.0421 0.0467 0.0468 -0.2138 -0.5955 0.5247 69 N6 2py 0.2578 -0.1872 -0.1854 -0.0747 -0.2761 0.0501 -0.0583 0.2403 0.6238 -0.3850 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2579 1.2658 1.2819 1.2951 1.3090 1.3214 1.3328 1.4193 1.4582 2.2018 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0001 -0.0003 -0.0067 -0.0010 0.0003 0.0060 0.0049 -0.0379 0.0023 -0.0417 2 FE1 2py -0.0004 -0.0023 -0.0514 -0.0076 0.0025 0.0462 0.0371 -0.2913 0.0170 -0.3307 3 FE1 2py 0.0061 0.0022 0.0495 0.0184 -0.0036 -0.0618 -0.0117 0.2532 0.0376 0.4116 4 FE1 2py -0.0169 -0.0044 -0.0428 -0.0328 -0.0102 0.2634 -0.1496 -0.4690 -1.1735 -1.0066 5 FE1 2py -0.0103 0.0271 -0.0157 -0.3334 0.0982 -0.2461 -0.1893 -0.0855 0.1449 -0.2921 6 FE1 3d2- -0.1181 -0.0077 -0.2423 -0.0285 0.0124 -0.0507 0.0602 -0.0166 -0.0432 -0.0238 7 FE1 3d2- 0.2522 0.0178 0.6016 0.1103 -0.0413 0.0912 -0.1339 0.2509 0.2131 0.1170 8 FE1 3d2- 0.0821 -0.0731 -0.9727 0.4848 -0.1956 0.3970 0.3585 -0.3628 0.2954 0.1723 9 FE1 3d1- -0.2571 -0.0040 -0.2008 -0.1797 0.0721 0.1115 0.0680 -0.0599 0.0177 -0.0515 10 FE1 3d1- 0.5498 0.0095 0.4736 0.4538 -0.1731 -0.3660 -0.1318 0.4562 0.1088 0.2489 11 FE1 3d1- -0.3540 0.0361 0.3459 -0.6403 0.2992 -0.1078 0.1451 -0.0615 0.6902 0.3268 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 -0.0015 0.0002 0.0007 0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 -0.0002 0.0032 -0.0006 0.0005 0.0047 -0.0013 0.0111 0.0100 0.0111 14 FE1 4f1- 0.0005 0.0000 0.0000 0.0004 -0.0004 -0.0044 -0.0024 0.0126 -0.0015 0.0117 15 FE2 2py -0.0014 0.0001 -0.0076 0.0024 -0.0009 0.0071 0.0088 -0.0466 0.0037 0.1223 16 FE2 2py -0.0105 0.0006 -0.0591 0.0185 -0.0067 0.0549 0.0685 -0.3634 0.0296 0.9862 17 FE2 2py 0.0187 0.0001 0.0483 -0.0264 0.0093 -0.0738 -0.0685 0.3546 -0.0839 -1.2457 18 FE2 2py 0.0221 -0.0129 0.0950 0.1060 -0.0365 0.2600 0.1063 -0.5229 1.2626 1.3012 19 FE2 2py -0.3812 0.0038 -0.1876 0.1330 -0.0348 -0.1290 0.1300 -0.1859 -0.1118 0.3925 20 FE2 3d2- -0.0414 0.0008 -0.0282 -0.0420 0.0243 -0.0433 0.0502 -0.0111 0.0344 0.0562 21 FE2 3d2- 0.1471 -0.0020 0.0943 0.0943 -0.0640 0.0865 -0.1959 0.2161 -0.2279 -0.1400 22 FE2 3d2- -0.1495 -0.0051 0.0443 -0.6386 0.3048 0.3794 0.2952 -0.4110 -0.2709 -0.4952 23 FE2 3d1- 0.0048 0.0024 0.0515 -0.0058 0.0015 -0.0621 -0.0227 0.0401 0.0004 -0.0170 24 FE2 3d1- -0.0429 -0.0081 -0.1501 0.0646 -0.0216 0.2682 0.1180 -0.3873 0.1940 0.0463 25 FE2 3d1- -0.0946 0.0102 0.4289 -0.3268 0.1563 0.1420 0.0613 -0.0140 0.6794 0.3622 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0002 0.0006 0.0002 0.0001 0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0005 0.0001 -0.0023 0.0007 0.0000 -0.0058 0.0034 -0.0124 0.0137 0.0116 28 FE2 4f1- -0.0035 0.0001 0.0003 -0.0008 0.0004 -0.0045 -0.0010 0.0150 -0.0010 -0.0015 29 H23 1s -0.5188 0.0034 -0.8100 -0.4311 0.1911 0.0754 0.3991 -0.4170 0.0390 -0.1927 30 H23 1s 0.9167 -0.0192 1.6133 1.0029 -0.4906 0.5302 -0.8939 -1.2691 0.0765 -0.3493 31 O1 2py 0.0023 -0.5956 0.0534 -0.0691 -0.0859 0.7518 -0.0584 0.1574 0.0041 -0.0067 32 O1 2py 0.0044 0.8021 -0.0412 0.0637 0.1170 -1.1975 0.0924 -0.1510 -0.0144 0.0198 33 O1 2py 0.0670 -0.5482 0.4176 0.2237 0.0050 0.2241 -0.4076 0.5632 -0.0217 0.0011 34 O1 3d2- 0.0157 0.0115 0.0045 0.0193 0.0040 -0.0742 0.0007 0.0058 -0.0054 -0.0779 35 O1 3d1- -0.0027 0.0031 0.0097 -0.0135 -0.0055 0.0048 -0.0006 0.0021 -0.0226 -0.3411 36 O23 1s 0.0397 0.0133 0.0641 0.0157 -0.0022 -0.2037 -0.0132 0.1192 0.0165 0.1627 37 O23 1s -0.3149 0.0155 -0.2315 -0.1409 0.0470 -0.0986 -0.0174 0.3351 0.0269 0.5371 38 O23 2px -0.1963 -0.9718 -0.1318 -0.1975 -0.0677 -0.8051 0.0944 0.4808 -0.0458 0.1438 39 O23 2px 0.0304 1.2778 -0.1181 0.1616 0.0906 1.4891 -0.0339 -1.2289 0.1117 -0.3576 40 O23 2px 0.2680 -0.9868 0.1008 0.2277 0.1705 0.0880 0.0704 -0.6563 0.0315 -0.1710 41 O23 2py -0.2864 0.5585 -0.2728 -0.1985 0.1818 0.2211 -0.0083 1.1767 -0.0711 0.2327 42 O23 2py 0.0012 -0.7556 -0.0895 0.0688 -0.1532 0.0406 0.1848 -2.4753 0.1685 -0.5745 43 O23 2py 0.5911 0.5092 0.9442 0.6008 -0.4300 0.6592 -0.5416 0.0588 -0.0209 -0.3070 44 O23 2pz -0.1904 -0.0029 -0.0205 0.1571 -0.0366 -0.0038 0.2309 0.1108 1.3915 0.0341 45 O23 2pz 0.0826 0.0004 -0.2610 -0.4853 0.1312 0.0400 -0.4313 -0.2000 -2.7268 -0.5339 46 O23 2pz -0.4851 0.0539 1.0149 -0.2765 0.2438 -0.0533 0.4703 0.1881 0.7981 -1.1589 47 O23 3d2- -0.0298 -0.0096 -0.0794 -0.0263 0.0015 -0.0064 0.0468 -0.1084 0.0050 0.0761 48 O23 3d1- 0.0542 -0.0010 0.0705 0.0359 -0.0019 -0.0083 -0.0064 0.0285 0.1737 -0.5318 49 O23 3d0 0.0636 -0.0013 0.1028 0.0546 -0.0263 0.0268 -0.0581 0.0957 -0.0037 0.3545 50 O23 3d1+ 0.0373 0.0035 0.0305 0.0246 -0.0277 -0.0102 0.0034 0.0143 0.1246 0.0627 51 O23 3d2+ 0.0336 -0.0155 0.0541 0.0237 -0.0265 -0.0836 -0.0210 0.0693 -0.0099 -0.1461 52 N12 1s -0.0082 -0.0002 -0.0013 0.0165 -0.0043 -0.0170 0.0095 0.0211 -0.0113 0.0023 53 N12 2px 0.1702 -0.2167 -0.3223 0.9294 0.5999 0.0950 -0.1093 0.0573 -0.0478 -0.0192 54 N12 2px -0.0708 0.2316 0.5837 -0.7703 -0.4290 -0.2775 0.0042 0.0555 -0.1665 0.0101 55 N12 2py 0.1239 0.1116 -0.0943 -0.2424 -0.6398 0.0029 -0.7590 -0.0771 0.1554 0.0125 56 N12 2py 0.0601 -0.1125 0.3027 0.4396 0.4286 -0.0923 0.7196 0.2749 -0.1972 0.0008 57 N12 2pz 0.1297 0.0286 0.7092 -0.3743 0.3268 0.0693 0.7203 -0.0206 -0.0632 0.0034 58 N12 2pz 0.1111 -0.0396 -0.5283 0.6190 -0.3979 0.1302 -0.6465 0.0856 -0.2830 -0.0925 59 N3 2py -0.0948 -0.0724 0.1571 -0.3342 0.6469 -0.0764 -0.5548 -0.1091 0.1364 0.0229 60 N3 2py 0.0945 0.0629 -0.2977 0.4315 -0.5518 0.1902 0.5615 0.1083 0.0308 -0.0086 61 N45 1s 0.0163 0.0005 0.0086 -0.0027 -0.0002 -0.0181 -0.0086 0.0202 0.0065 -0.0012 62 N45 2px 0.0775 0.0657 0.0765 -0.0348 0.2978 0.0857 -0.0764 0.0107 0.0348 0.0453 63 N45 2px 0.0673 0.0089 -0.0516 0.2381 -0.3714 -0.2766 -0.0057 0.1259 0.1556 0.1392 64 N45 2py -0.7576 -0.0196 0.3886 0.2156 -0.2481 0.0734 -0.0735 -0.0896 -0.1055 0.0615 65 N45 2py 0.8389 -0.0230 -0.2977 -0.2398 0.2341 -0.1552 -0.0206 0.2644 0.1133 -0.0766 66 N45 2pz -0.6383 0.0245 0.4993 0.1591 -0.0646 -0.0704 -0.1672 0.0324 -0.0457 -0.0646 67 N45 2pz 0.4120 -0.0179 -0.6610 -0.0245 0.0089 -0.1139 0.1825 -0.0846 -0.2863 -0.0442 68 N6 2py -0.3653 0.0465 0.0736 0.3552 0.0445 -0.0167 -0.0320 -0.0613 -0.0798 -0.0072 69 N6 2py 0.2967 -0.0051 -0.0610 -0.5178 0.0433 0.1452 0.0552 0.0328 -0.0827 -0.1616 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2385 2.2435 2.2768 2.3164 2.4471 2.5650 2.6792 2.7143 3.0696 4.9473 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0022 -0.0095 0.0009 0.0817 0.0426 -0.0997 0.0338 -0.0655 -0.0199 0.0013 2 FE1 2py 0.0177 -0.0750 0.0075 0.6515 0.3414 -0.8042 0.2751 -0.5322 -0.1650 0.0115 3 FE1 2py -0.0197 0.0849 -0.0085 -0.7935 -0.4492 1.0446 -0.3038 0.6171 0.1306 -0.0166 4 FE1 2py -0.0148 0.0392 -0.0109 0.5810 0.9499 -1.1034 -0.0252 0.2666 0.6972 -0.0071 5 FE1 2py -0.0031 0.0096 -0.0011 0.1865 0.2077 -0.2886 0.0652 0.0609 0.0949 0.0115 6 FE1 3d2- -0.0050 0.0117 0.0022 0.0944 -0.0001 0.0222 -0.0462 0.0738 0.0302 -0.0005 7 FE1 3d2- 0.0212 -0.0571 -0.0040 -0.2372 -0.0492 -0.0558 0.1517 -0.3392 -0.2056 0.0057 8 FE1 3d2- 0.0383 -0.1175 -0.0059 -0.3759 -0.0258 0.2866 -0.0037 0.1336 -0.2410 0.0005 9 FE1 3d1- 0.0136 -0.0424 -0.0013 -0.0127 0.0447 -0.0469 -0.0776 0.0794 0.1122 0.0016 10 FE1 3d1- -0.0238 0.0728 0.0053 0.0209 -0.1897 0.0932 0.2344 -0.4342 -0.5160 0.0075 11 FE1 3d1- 0.0526 -0.1733 0.0106 -0.0215 -0.4265 0.5670 -0.1274 -0.0750 -0.2255 -0.0060 12 FE1 4f3- -0.0046 -0.0016 0.0051 -0.0001 0.0001 0.0002 -0.0001 -0.0002 -0.0004 0.0001 13 FE1 4f2- 0.0029 -0.0090 0.0000 -0.0130 -0.0070 0.0040 0.0126 -0.0309 -0.0517 0.0105 14 FE1 4f1- 0.0011 -0.0037 0.0003 0.0020 -0.0087 0.0016 0.0040 -0.0178 -0.0360 0.0123 15 FE2 2py -0.0013 0.0026 0.0028 0.0243 -0.0724 -0.0455 -0.0330 -0.0068 -0.0131 0.0001 16 FE2 2py -0.0105 0.0211 0.0228 0.1968 -0.5902 -0.3734 -0.2730 -0.0554 -0.1109 0.0014 17 FE2 2py 0.0150 -0.0329 -0.0291 -0.2422 0.7875 0.4612 0.2753 0.0879 0.0719 -0.0023 18 FE2 2py -0.0563 0.1794 0.0251 -0.1558 -1.1356 0.2043 0.5997 0.1141 0.6842 -0.0040 19 FE2 2py -0.0194 0.0625 0.0062 -0.0593 -0.2727 0.0042 0.1274 0.0980 0.1154 0.0008 20 FE2 3d2- -0.0068 0.0187 0.0007 0.0225 0.0527 0.0467 0.0716 -0.0029 0.0224 0.0016 21 FE2 3d2- 0.0269 -0.0793 -0.0013 -0.0353 -0.1346 -0.2030 -0.3337 -0.0363 -0.1751 -0.0053 22 FE2 3d2- 0.0583 -0.1841 -0.0079 -0.0663 0.1036 0.1451 -0.0227 0.0933 -0.2489 -0.0145 23 FE2 3d1- -0.0106 0.0311 -0.0002 0.0325 0.0406 -0.0451 -0.1052 0.0278 -0.0954 0.0011 24 FE2 3d1- 0.0159 -0.0408 -0.0005 -0.1421 -0.0989 0.2595 0.4904 0.0120 0.4667 -0.0075 25 FE2 3d1- -0.0552 0.1805 0.0090 -0.0868 -0.6587 -0.0246 0.1861 0.1254 0.2275 -0.0082 26 FE2 4f3- -0.0060 -0.0019 -0.0047 0.0003 0.0000 -0.0004 0.0001 0.0001 0.0002 -0.0144 27 FE2 4f2- -0.0040 0.0126 0.0000 -0.0006 0.0025 0.0171 0.0406 0.0037 0.0581 -0.5350 28 FE2 4f1- 0.0016 -0.0055 0.0001 0.0080 0.0058 -0.0137 -0.0209 -0.0074 -0.0410 -0.8445 29 H23 1s 0.0107 -0.0219 -0.0059 -0.1942 0.0477 0.0329 0.6006 1.0566 -0.7002 -0.0100 30 H23 1s 0.1433 -0.4545 -0.0155 -0.4477 0.1744 0.7709 -0.4321 -0.3249 -0.1944 -0.0601 31 O1 2py 0.0082 0.0102 -0.0017 -0.0395 -0.0338 -0.0655 0.0289 0.0129 0.0831 -0.0102 32 O1 2py 0.0116 -0.0431 0.0052 0.1033 0.0933 0.2091 -0.1079 -0.0649 -0.2876 0.0217 33 O1 2py -0.1408 0.0585 0.0065 0.0038 0.0301 0.1315 -0.1521 -0.1874 -0.0333 -0.0050 34 O1 3d2- 0.7181 -0.3406 -0.0505 -0.3530 -0.1975 -0.3622 0.1282 0.0521 0.2739 -0.0056 35 O1 3d1- 0.0577 -0.0291 0.5870 0.3114 -0.6412 0.2006 0.0866 -0.0303 -0.0034 -0.0051 36 O23 1s -0.4055 1.2974 0.0064 0.4250 -0.1327 -0.7099 0.7599 0.6617 2.4889 0.0070 37 O23 1s -0.6206 1.9811 0.0223 0.9593 -0.3807 -1.7798 1.3660 0.9822 4.4234 0.0257 38 O23 2px 0.0240 -0.0264 0.0045 0.1629 -0.0230 -0.1051 -0.0930 -0.1838 -0.1432 0.0197 39 O23 2px -0.0019 0.0320 -0.0085 -0.3974 0.0538 0.1686 0.4291 0.7471 0.5302 -0.0517 40 O23 2px -0.1077 -0.3365 0.0051 -0.2419 0.0655 0.3564 -0.1501 -0.0527 -0.2680 -0.0175 41 O23 2py 0.0016 -0.0455 0.0095 0.2030 -0.1052 -0.3140 -0.1043 -0.2935 -0.0842 0.0144 42 O23 2py 0.0143 -0.0266 -0.0230 -0.4841 0.2714 0.7108 0.5313 1.1673 0.3480 -0.0474 43 O23 2py 0.2042 -0.2633 -0.0225 -0.3937 0.1996 0.8801 -0.5765 -0.4723 -0.5432 -0.0410 44 O23 2pz 0.0022 -0.0061 0.0011 -0.0231 -0.0532 0.0966 0.2404 -0.1452 -0.0161 0.0200 45 O23 2pz 0.0058 -0.0252 -0.0092 0.2295 0.4730 -0.5044 -0.8556 0.4917 0.0582 -0.0429 46 O23 2pz 0.0333 -0.1068 -0.0077 0.4594 0.5512 -0.3670 -0.0325 -0.0976 -0.0344 0.0078 47 O23 3d2- -0.3499 -0.8224 0.0517 0.0950 0.1218 0.2988 -0.3818 -0.5771 0.9284 -0.0024 48 O23 3d1- -0.0255 -0.0756 -0.5693 0.4124 -0.2615 -0.2654 -0.9546 0.5789 0.0446 -0.0078 49 O23 3d0 0.1767 -0.6056 0.0241 0.7045 0.3202 0.2297 0.4930 0.8355 -0.0633 0.0062 50 O23 3d1+ 0.0655 0.0486 0.9862 -0.1701 0.6119 -0.3878 -0.6528 0.3676 0.0293 0.0012 51 O23 3d2+ -0.8762 -0.5135 0.0690 -0.4900 -0.3070 -0.5958 0.3711 0.3928 -0.2178 -0.0049 52 N12 1s 0.0003 -0.0010 0.0000 -0.0009 0.0004 -0.0016 0.0025 -0.0051 -0.0112 -0.0103 53 N12 2px -0.0103 -0.0063 0.0311 0.0102 0.0306 -0.0430 0.0206 -0.0348 -0.0282 -0.0004 54 N12 2px 0.0239 0.0388 -0.0535 0.1649 -0.0516 -0.0522 0.0061 -0.0442 0.0819 -0.0023 55 N12 2py 0.0116 -0.0158 -0.0175 0.0334 0.0257 -0.0634 0.0441 -0.0641 -0.0388 -0.0010 56 N12 2py -0.0278 0.0235 0.0315 -0.0887 -0.0465 0.0752 0.0263 -0.0762 -0.1109 0.0018 57 N12 2pz 0.0091 -0.0305 0.0007 0.0399 0.0336 -0.0478 0.0318 -0.0507 -0.0393 -0.0021 58 N12 2pz -0.0340 0.1136 -0.0060 -0.0821 0.1286 -0.2194 0.0470 0.0251 0.1329 0.0035 59 N3 2py -0.0048 -0.0081 0.0191 0.0062 -0.0140 0.0058 0.0044 -0.0018 0.0053 -0.0002 60 N3 2py 0.0248 -0.0044 -0.0385 -0.1833 0.0230 0.0825 0.0070 -0.0004 -0.1273 0.0028 61 N45 1s 0.0007 -0.0023 0.0002 0.0020 -0.0016 -0.0025 -0.0039 -0.0003 -0.0103 -0.0107 62 N45 2px -0.0147 -0.0066 -0.0265 0.0035 -0.0531 -0.0164 -0.0252 0.0016 -0.0236 0.0022 63 N45 2px 0.0263 0.0600 0.0534 0.0709 0.0529 -0.0770 -0.0014 -0.0371 0.0808 0.0010 64 N45 2py 0.0134 -0.0131 0.0184 0.0339 -0.0574 -0.0510 -0.0485 0.0020 -0.0303 -0.0001 65 N45 2py -0.0305 0.0124 -0.0323 -0.0529 0.0249 -0.0028 -0.1094 0.0003 -0.1063 -0.0001 66 N45 2pz -0.0078 0.0262 -0.0023 -0.0340 0.0492 0.0317 0.0386 -0.0028 0.0321 0.0042 67 N45 2pz 0.0310 -0.1022 -0.0013 0.0633 0.2570 0.0350 -0.0684 -0.0312 -0.1257 -0.0052 68 N6 2py -0.0068 -0.0093 -0.0159 0.0140 0.0159 -0.0108 -0.0022 -0.0002 0.0053 -0.0020 69 N6 2py 0.0348 -0.0227 0.0255 -0.0875 -0.0297 0.0642 -0.0543 0.0318 -0.1238 -0.0010 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9493 4.9983 5.2096 5.2220 5.2797 5.5808 5.6584 40.1080 40.4537 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0033 0.0000 -0.0001 0.0013 0.0009 0.0031 0.0502 1.2425 2 FE1 2py 0.0004 0.0298 -0.0001 -0.0001 0.0122 0.0087 0.0304 0.0300 0.7949 3 FE1 2py -0.0006 -0.0446 0.0001 -0.0064 -0.0045 -0.0208 -0.0437 -0.0094 -0.4201 4 FE1 2py 0.0027 0.0517 0.0006 -0.0086 -0.2650 0.3049 0.0456 -0.1203 0.2408 5 FE1 2py 0.0042 -0.0060 -0.0038 0.0002 -0.0074 0.1658 -0.1552 -0.0354 0.0622 6 FE1 3d2- -0.0001 -0.0017 0.0000 0.0015 -0.0134 0.0052 0.0063 -0.0004 -0.0010 7 FE1 3d2- 0.0003 0.0211 -0.0007 -0.0021 0.0763 -0.0248 -0.0591 0.0067 0.0086 8 FE1 3d2- -0.0040 -0.0311 0.0045 -0.0110 0.0236 0.0728 0.3427 0.0201 -0.0590 9 FE1 3d1- 0.0001 -0.0033 0.0000 -0.0028 -0.0233 0.0041 0.0095 -0.0033 -0.0011 10 FE1 3d1- -0.0005 0.0380 -0.0002 0.0127 0.1267 -0.0188 -0.0862 0.0246 0.0122 11 FE1 3d1- 0.0017 -0.0344 -0.0019 0.0071 0.0977 -0.3229 0.4238 0.0551 -0.0925 12 FE1 4f3- 0.0082 0.0003 1.0000 0.0089 0.0022 0.0009 -0.0042 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0699 -0.0029 0.5105 -0.8555 0.0204 -0.0277 -0.0013 -0.0002 14 FE1 4f1- -0.0002 0.0734 0.0087 -0.8593 -0.5049 0.0274 -0.0024 -0.0018 -0.0002 15 FE2 2py 0.0000 0.0009 0.0000 0.0012 0.0028 0.0021 0.0022 1.2426 -0.0512 16 FE2 2py -0.0001 0.0088 0.0002 0.0113 0.0264 0.0206 0.0215 0.7958 -0.0350 17 FE2 2py 0.0002 0.0055 -0.0004 -0.0161 -0.0379 -0.0259 -0.0384 -0.4207 0.0248 18 FE2 2py -0.0014 -0.2962 0.0027 -0.0183 -0.0077 -0.1130 0.2799 0.2314 -0.1388 19 FE2 2py -0.0035 -0.0137 0.0037 0.0107 -0.0140 -0.2111 0.0665 0.0595 -0.0402 20 FE2 3d2- 0.0001 -0.0127 -0.0001 -0.0010 -0.0036 0.0035 0.0075 -0.0010 -0.0003 21 FE2 3d2- -0.0002 0.0755 0.0002 0.0092 0.0317 -0.0419 -0.0503 0.0092 0.0060 22 FE2 3d2- 0.0046 0.0338 -0.0039 0.0005 -0.0186 0.2629 0.2358 -0.0574 0.0245 23 FE2 3d1- 0.0001 0.0229 -0.0001 -0.0004 0.0070 -0.0069 -0.0078 0.0013 0.0032 24 FE2 3d1- -0.0005 -0.1262 0.0008 -0.0129 -0.0564 0.0697 0.0576 -0.0142 -0.0234 25 FE2 3d1- 0.0019 -0.1167 -0.0018 -0.0041 0.0053 -0.5291 0.0657 0.0882 -0.0623 26 FE2 4f3- -0.9999 0.0017 0.0083 0.0002 0.0002 0.0027 0.0009 0.0000 0.0000 27 FE2 4f2- 0.0092 0.8393 -0.0006 0.0207 0.0731 0.0234 0.0007 0.0003 0.0013 28 FE2 4f1- 0.0112 -0.5299 0.0005 -0.0191 -0.0644 -0.0081 0.0109 -0.0004 -0.0017 29 H23 1s 0.0005 -0.0106 0.0004 -0.0097 -0.0136 0.0431 0.0719 -0.0263 -0.0241 30 H23 1s -0.0016 -0.0753 -0.0004 -0.0657 -0.0902 0.0163 0.0303 -0.0573 -0.0526 31 O1 2py -0.0100 0.0003 0.0100 -0.0094 0.0007 0.0077 0.0132 0.0002 0.0002 32 O1 2py 0.0194 0.0209 -0.0199 0.0217 0.0225 -0.0213 -0.0359 -0.0048 -0.0043 33 O1 2py -0.0143 0.0382 0.0129 -0.0028 0.0425 -0.0945 -0.1574 -0.0218 -0.0200 34 O1 3d2- -0.0040 -0.0135 0.0041 -0.0060 -0.0143 0.0019 0.0026 0.0027 0.0025 35 O1 3d1- -0.0036 -0.0043 -0.0036 0.0045 0.0030 0.0051 -0.0029 0.0040 -0.0043 36 O23 1s 0.0003 -0.2869 0.0020 -0.0149 -0.3135 -0.0644 -0.1205 -0.0022 -0.0020 37 O23 1s 0.0010 -0.5168 0.0038 -0.0147 -0.5685 -0.2111 -0.3829 0.0727 0.0668 38 O23 2px -0.0180 0.0403 0.0165 0.0220 0.0450 -0.0176 -0.0286 0.0154 0.0141 39 O23 2px 0.0353 -0.1703 -0.0314 -0.0624 -0.1920 0.0747 0.1215 -0.0463 -0.0424 40 O23 2px -0.0243 -0.0182 0.0224 -0.0182 -0.0186 0.1814 0.3168 -0.0212 -0.0197 41 O23 2py 0.0102 0.0707 -0.0102 0.0189 0.0793 -0.0152 -0.0233 0.0270 0.0248 42 O23 2py -0.0198 -0.2541 0.0207 -0.0639 -0.2875 0.0871 0.1388 -0.0896 -0.0822 43 O23 2py 0.0117 0.0496 -0.0138 -0.0366 0.0519 0.1274 0.2325 -0.0805 -0.0739 44 O23 2pz 0.0000 -0.0516 -0.0003 -0.0196 0.0408 -0.0191 0.0111 -0.0016 0.0017 45 O23 2pz 0.0001 0.2116 0.0011 0.0438 -0.1663 0.1073 -0.0616 -0.0450 0.0485 46 O23 2pz 0.0130 0.0144 -0.0124 -0.0129 0.0034 0.1103 -0.0603 -0.1524 0.1644 47 O23 3d2- 0.0042 -0.0489 -0.0037 -0.0059 -0.0523 0.0095 0.0144 -0.0058 -0.0053 48 O23 3d1- 0.0044 0.0719 0.0032 0.0075 -0.0554 0.0027 -0.0019 0.0059 -0.0064 49 O23 3d0 0.0000 -0.0254 0.0002 0.0043 -0.0278 0.0151 0.0246 -0.0046 -0.0042 50 O23 3d1+ -0.0064 0.0466 -0.0059 -0.0010 -0.0354 -0.0041 0.0023 -0.0012 0.0013 51 O23 3d2+ 0.0075 0.0125 -0.0067 -0.0037 0.0137 -0.0034 -0.0052 0.0064 0.0059 52 N12 1s -0.0001 -0.0160 -0.0065 -0.0123 0.0446 0.3840 -1.4519 -0.0043 -0.0057 53 N12 2px 0.0002 0.0017 0.0047 0.0022 0.0076 0.0240 -0.0712 -0.0008 0.0056 54 N12 2px 0.0020 0.0111 -0.0175 -0.0004 -0.0204 -0.0587 -0.0031 0.0041 0.0169 55 N12 2py -0.0001 -0.0008 -0.0031 0.0003 0.0166 0.0308 -0.1101 0.0012 0.0092 56 N12 2py -0.0005 0.0230 0.0096 -0.0007 -0.0011 0.0169 -0.0393 -0.0077 -0.0053 57 N12 2pz 0.0004 0.0016 -0.0006 -0.0041 0.0116 0.0349 -0.0872 0.0009 0.0077 58 N12 2pz -0.0023 0.0157 0.0038 0.0064 -0.0564 0.0440 -0.0618 -0.0190 0.0288 59 N3 2py 0.0001 -0.0019 0.0029 -0.0019 0.0020 -0.0054 0.0067 0.0013 -0.0003 60 N3 2py -0.0005 0.0024 -0.0090 0.0003 0.0162 0.0595 -0.0171 -0.0074 -0.0173 61 N45 1s -0.0041 0.0342 -0.0001 -0.0209 -0.0283 -1.4495 -0.3933 -0.0061 -0.0038 62 N45 2px -0.0052 0.0064 -0.0001 -0.0007 0.0017 -0.0741 -0.0148 0.0056 -0.0012 63 N45 2px 0.0163 -0.0220 0.0001 -0.0018 0.0064 0.0254 -0.0534 0.0172 0.0027 64 N45 2py 0.0030 0.0166 0.0001 -0.0012 0.0005 -0.1091 -0.0278 0.0093 0.0005 65 N45 2py -0.0100 -0.0080 0.0006 0.0016 0.0193 -0.0535 -0.0076 -0.0059 -0.0072 66 N45 2pz 0.0004 -0.0100 -0.0003 0.0022 -0.0015 0.0933 0.0137 -0.0077 -0.0003 67 N45 2pz -0.0033 0.0608 0.0021 0.0009 -0.0047 0.0766 -0.0070 -0.0273 0.0212 68 N6 2py -0.0030 0.0025 0.0000 0.0000 -0.0012 0.0087 -0.0012 -0.0002 0.0013 69 N6 2py 0.0109 0.0160 -0.0016 0.0025 0.0042 -0.0459 0.0429 -0.0179 -0.0060 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1134 2.3488 0.4610 0.9215 1.8342 3.6672 0.0627 0.0314 0.0628 0.0313 2px 2.0963 2.2045 0.0000 0.0000 1.5413 3.6355 0.6075 0.3513 0.5721 1.1801 2pz 2.2666 2.4584 0.0000 0.0000 1.6539 3.2844 1.2647 1.5741 1.1591 0.5888 3d0 1.9610 1.0522 0.0000 0.0000 0.0018 0.0035 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1120 1.2400 0.0000 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0392 1.1099 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0972 2.1869 0.0000 0.0000 1.9118 3.2577 1.8321 -0.0153 1.7483 -0.0177 3d2- 1.0278 1.1095 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1236 1.2296 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8375 14.9404 0.4610 0.9215 6.9480 13.8582 3.7670 1.9415 3.5423 1.7825 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18410965 0.00000000 -1.82805467 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.18297582 0.00000000 -1.82805467 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.32460003 0.00000000 0.94455970 -214.30253866 0.00000000 -453.85826390 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.27847103 0.00000000 0.94455970 -30.26476707 0.00000000 2.93953446 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.75580125 0.00000000 1.41683955 119.78889331 0.00000000 -239.54469456 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.61585472 0.00000000 1.41683955 -16.59529879 0.00000000 33.21115351 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.30989405 0.00134615 -0.00000693 -0.00151625 -0.00662947 0.52401682 -0.00024662 0.00149261 -0.00043418 0.30912484 -0.00029675 -0.00164552 0.00160833 -0.20970466 0.30911362 -0.20929795 -0.00103341 -0.00025292 -0.00027909 0.00068155 0.30999426 symmetry species 2 0.30996615 0.00013940 0.30893951 -0.00011300 -0.20946299 0.30898103 0.20922659 0.00007460 -0.00011410 0.30997664 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0004 -0.0001 0.0019 0.0040 0.0020 0.0041 0.0000 0.0000 0.0004 0.0002 2px 0.0004 0.0002 0.0000 0.0000 0.0037 0.0091 0.0006 -0.0001 0.0042 0.0087 2pz -0.0006 -0.0009 0.0000 0.0000 0.0107 0.0234 0.0007 0.0015 0.0079 0.0043 3d0 0.0028 0.5165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.0959 0.4879 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 3d2+ 0.0981 0.4997 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0004 0.0004 0.0000 0.0000 0.0047 0.0083 0.0015 0.0001 0.0125 0.0001 3d2- 0.0983 0.5004 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.0964 0.4888 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 0.3922 2.4928 0.0019 0.0040 0.0213 0.0451 0.0029 0.0014 0.0250 0.0134 Total electronic charge= 3.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 1.02 0.00 - Input processing : 0.71 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.30 0.00 2) Wave function optimization : 10367.69 1.00 - transformation section : 9567.17 0.92 . AO=>MO integral transformation : 3484.56 0.34 . Fock-matrix generation : 3490.77 0.34 - CI optimization : 718.30 0.07 . construct Hdiag : 1.36 0.00 . construct Hsel : 53.15 0.01 . Davidson diagonalization : 626.24 0.06 .. sigma vector generation : 477.60 0.05 .. HCSCE : 0.69 0.00 .. page_in/page_out : 78.61 0.01 . density matrix generation : 35.50 0.00 - orbital optimization : 82.13 0.01 3) Output section : 4.41 0.00 - Create/update the file RELAX : 0.01 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 4.40 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 10373.12 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 22.00 8655.28 24.00 9442.12 15 JOBIPH 895.40 62.00 4352.48 243.00 7909.76 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 957.09 402.00 9384.19 101.00 2357.72 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 90769.0023236624.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 91301.0023262100.48 389.00 20004.33 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Mon Dec 30 02:59:27 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe32.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe32/molcas/Fe32.OneInt Making symbolic link JOBIPH /work1/yannick/Fe32/molcas/Fe32.JobIph Making symbolic link JOBMIX /work1/yannick/Fe32/molcas/Fe32.JobMix Making symbolic link PT2ORB /work1/yannick/Fe32/molcas/Fe32.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe32/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe32/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe32/molcas/Fe32.ComFile Making symbolic link ORDINT /work1/yannick/Fe32/molcas/Fe32.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe32/molcas/Fe32.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe32/molcas/Fe32.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe32/molcas/Fe32.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe32/molcas/Fe32.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe32/molcas/Fe32.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe32/molcas/Fe32.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe32/molcas/Fe32.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe32/molcas/Fe32.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe32/molcas/Fe32.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe32/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe32/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe32/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe32/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe32/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe32/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe32/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe32/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe32/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe32/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe32/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe32/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe32/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe32/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe32/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe32/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe32/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe32/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe32/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe32/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe32/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe32/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe32/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe32/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe32/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe32/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe32/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe32/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe32/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe32/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe32/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe32/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe32/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe32/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe32/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe32/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe32/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe32/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe32/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe32/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe32/molcas/Fe32.molcas_info Existing file returncode --- Start Module: caspt2 at Mon Dec 30 02:59:28 CET 2002 Input File: yannick.temp_interpret.13756 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Mon Dec 30 2002 at 02:59:28 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Mon Dec 30 00:42:43 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 1.5 State symmetry 1 Number of configuration state fnc. 9880 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33510061 Approximate needs (provisional guess only): Needed for POLY3: 2023780 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8398 -4.5246 -3.2663 -3.2618 -2.9751 -2.9731 -1.5556 -1.5375 -0.9756 -0.9120 1 FE1 1s -0.0008 0.4299 -0.0003 -0.0002 -0.0002 -0.0016 0.0184 0.0025 -0.0304 -0.0032 2 FE1 1s -0.0013 0.7566 -0.0001 -0.0004 -0.0011 -0.0038 0.0384 0.0051 -0.0643 -0.0067 3 FE1 1s -0.0011 0.5149 -0.0022 -0.0003 0.0020 0.0013 0.0274 0.0035 -0.0516 -0.0043 4 FE1 1s 0.0027 0.0299 0.0088 -0.0018 -0.0038 -0.0084 -0.0632 -0.0068 0.0579 -0.0068 5 FE1 1s -0.0068 -0.0189 0.0361 0.0034 0.0031 0.0065 0.0123 0.0124 -0.0757 -0.0062 6 FE1 1s 0.0000 0.0006 0.0043 0.0001 -0.0011 -0.0014 0.0039 0.0017 0.0053 0.0008 7 FE1 2px 0.0000 0.0005 0.0002 -0.0003 -0.0892 0.0656 0.0006 -0.0044 -0.0007 0.0052 8 FE1 2px 0.0002 0.0033 0.0015 -0.0018 -0.5902 0.4341 0.0041 -0.0303 -0.0051 0.0364 9 FE1 2px 0.0001 0.0013 0.0008 -0.0004 -0.3190 0.2356 0.0015 -0.0109 -0.0020 0.0167 10 FE1 2px -0.0004 -0.0018 -0.0005 -0.0040 -0.0051 0.0048 -0.0014 0.0138 0.0042 0.0029 11 FE1 2px -0.0004 0.0024 0.0004 -0.0012 0.0001 -0.0015 0.0015 -0.0026 -0.0034 -0.0114 12 FE1 2pz 0.0000 -0.0004 -0.0010 0.0001 -0.0653 -0.0884 -0.0050 -0.0006 0.0073 0.0007 13 FE1 2pz -0.0002 -0.0029 -0.0065 0.0009 -0.4324 -0.5854 -0.0350 -0.0043 0.0514 0.0049 14 FE1 2pz -0.0001 -0.0009 -0.0038 0.0006 -0.2380 -0.3232 -0.0145 -0.0016 0.0219 0.0018 15 FE1 2pz -0.0009 -0.0070 -0.0136 0.0006 -0.0013 -0.0001 0.0144 0.0004 -0.0056 0.0044 16 FE1 2pz 0.0007 0.0031 -0.0113 -0.0005 0.0017 0.0016 -0.0072 -0.0042 0.0209 0.0031 17 FE1 3d0 0.0027 0.0322 0.0069 -0.0048 0.0052 -0.0230 -0.0074 0.0278 0.0618 -0.1219 18 FE1 3d0 0.0012 0.0178 0.0063 -0.0019 0.0017 -0.0104 -0.0020 0.0115 0.0255 -0.0486 19 FE1 3d0 0.0019 0.0053 -0.0009 -0.0009 -0.0041 -0.0081 0.0015 -0.0006 0.0147 -0.0032 20 FE1 3d1+ -0.0001 -0.0010 -0.0002 0.0001 -0.0001 0.0011 0.0020 -0.0134 -0.0088 0.0434 21 FE1 3d1+ 0.0000 0.0000 0.0001 0.0009 -0.0006 0.0009 0.0015 -0.0098 -0.0047 0.0169 22 FE1 3d1+ 0.0012 0.0038 0.0001 0.0006 0.0001 -0.0024 -0.0018 0.0048 -0.0042 -0.0205 23 FE1 3d2+ 0.0000 -0.0010 -0.0001 0.0003 0.0001 0.0003 -0.0012 0.0078 0.0041 -0.0109 24 FE1 3d2+ -0.0003 -0.0009 0.0000 0.0002 0.0001 0.0002 -0.0004 0.0057 0.0017 -0.0008 25 FE1 3d2+ 0.0012 -0.0010 -0.0011 -0.0026 -0.0004 0.0013 -0.0021 0.0027 0.0046 -0.0225 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0012 -0.0024 -0.0004 -0.0001 -0.0003 0.0001 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0040 -0.0022 -0.0001 0.0006 0.0001 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 -0.0008 -0.0001 0.0008 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0006 -0.0001 0.0002 0.0000 30 FE2 1s 0.4364 0.0005 0.0016 0.0000 -0.0004 -0.0006 0.0218 0.0029 -0.0517 -0.0058 31 FE2 1s 0.7794 0.0008 0.0025 0.0001 -0.0002 -0.0002 0.0473 0.0063 -0.1131 -0.0123 32 FE2 1s 0.5039 0.0013 0.0046 -0.0003 -0.0024 -0.0039 0.0336 0.0046 -0.0916 -0.0126 33 FE2 1s 0.0071 -0.0032 -0.0097 0.0008 0.0069 0.0113 -0.1079 -0.0150 0.2100 0.0264 34 FE2 1s 0.0025 0.0105 -0.0391 -0.0025 -0.0029 -0.0060 0.0067 -0.0104 0.0083 0.0029 35 FE2 1s 0.0007 0.0000 -0.0039 -0.0003 0.0005 0.0007 -0.0016 -0.0012 0.0086 0.0009 36 FE2 2px 0.0000 -0.0002 0.0000 -0.1127 0.0001 -0.0002 0.0006 -0.0048 -0.0004 0.0073 37 FE2 2px 0.0000 -0.0011 0.0000 -0.7494 0.0010 -0.0016 0.0044 -0.0335 -0.0026 0.0523 38 FE2 2px 0.0000 -0.0005 0.0000 -0.3821 0.0006 -0.0009 0.0013 -0.0080 -0.0009 0.0120 39 FE2 2px 0.0001 0.0021 0.0011 0.0042 -0.0001 -0.0013 -0.0057 0.0331 0.0013 -0.0745 40 FE2 2px 0.0001 -0.0008 -0.0006 0.0019 -0.0002 0.0006 0.0007 -0.0009 0.0015 0.0116 41 FE2 2pz -0.0003 -0.0002 0.1125 0.0001 -0.0007 -0.0013 0.0051 0.0006 -0.0070 -0.0001 42 FE2 2pz -0.0018 -0.0013 0.7478 0.0004 -0.0050 -0.0083 0.0358 0.0044 -0.0506 -0.0008 43 FE2 2pz -0.0018 -0.0005 0.3843 0.0001 -0.0024 -0.0044 0.0108 0.0016 -0.0080 0.0010 44 FE2 2pz -0.0013 -0.0036 -0.0168 0.0004 0.0058 0.0092 -0.0420 -0.0069 0.0283 -0.0016 45 FE2 2pz 0.0003 0.0019 -0.0111 -0.0007 -0.0010 -0.0013 -0.0001 -0.0026 -0.0266 -0.0069 46 FE2 3d0 0.0010 0.0023 -0.0001 -0.0001 0.0002 -0.0012 -0.0015 0.0012 0.0239 -0.0024 47 FE2 3d0 0.0009 0.0005 -0.0021 -0.0003 0.0028 0.0033 -0.0035 -0.0001 0.0204 0.0001 48 FE2 3d0 -0.0069 -0.0010 -0.0031 0.0037 0.0021 0.0024 0.0024 0.0028 -0.0207 0.0002 49 FE2 3d1+ 0.0000 0.0003 0.0001 0.0029 -0.0001 -0.0001 -0.0027 0.0215 0.0058 -0.0952 50 FE2 3d1+ 0.0002 0.0003 -0.0001 0.0019 -0.0004 0.0001 -0.0021 0.0172 0.0035 -0.0560 51 FE2 3d1+ 0.0007 0.0017 -0.0001 0.0028 0.0004 -0.0013 -0.0022 0.0034 0.0003 -0.0443 52 FE2 3d2+ 0.0001 0.0010 0.0002 0.0008 0.0003 -0.0008 -0.0017 0.0147 0.0006 -0.0451 53 FE2 3d2+ 0.0001 0.0007 0.0000 0.0005 0.0000 -0.0004 -0.0013 0.0109 -0.0002 -0.0256 54 FE2 3d2+ 0.0000 -0.0005 0.0001 0.0015 -0.0006 0.0008 -0.0006 0.0063 0.0058 -0.0261 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0001 0.0001 0.0006 0.0002 -0.0002 -0.0003 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0006 0.0003 -0.0015 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0014 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0005 0.0001 59 H1 1s 0.0004 0.0027 0.0003 -0.0001 0.0005 -0.0016 -0.0738 0.0864 -0.1392 0.1642 60 H1 1s -0.0001 0.0011 0.0016 0.0008 0.0006 -0.0017 -0.0012 0.0110 -0.0557 0.0696 61 H23 1s 0.0003 0.0000 -0.0003 -0.0004 0.0001 0.0003 -0.1109 -0.1095 -0.2228 -0.2066 62 H23 1s 0.0005 -0.0024 0.0024 -0.0011 -0.0006 0.0001 -0.0021 -0.0100 -0.0817 -0.0848 63 O1 1s -0.0002 0.0016 -0.0012 0.0020 0.0013 -0.0056 0.2949 -0.3228 -0.0102 0.0494 64 O1 1s 0.0000 -0.0044 0.0036 -0.0046 -0.0025 0.0062 -0.3451 0.3843 0.0190 -0.0789 65 O1 2px 0.0001 0.0050 -0.0012 0.0020 0.0015 -0.0072 -0.0153 0.0310 -0.2988 0.3560 66 O1 2px -0.0007 0.0057 -0.0022 0.0006 0.0006 -0.0062 -0.0045 0.0091 -0.2417 0.2962 67 O1 2px 0.0001 0.0027 -0.0005 -0.0009 0.0009 -0.0002 -0.0229 0.0121 -0.0190 0.0538 68 O1 2pz -0.0009 -0.0057 -0.0025 0.0034 -0.0019 0.0071 0.0032 -0.0084 -0.0084 0.0645 69 O1 2pz -0.0003 -0.0051 -0.0026 0.0040 -0.0018 0.0060 0.0020 -0.0081 -0.0017 0.0468 70 O1 2pz 0.0024 0.0003 -0.0039 0.0023 -0.0018 -0.0026 0.0010 -0.0008 0.0354 0.0161 71 O1 3d0 0.0000 -0.0001 -0.0003 -0.0004 -0.0005 0.0001 0.0034 -0.0039 0.0064 -0.0086 72 O1 3d1+ 0.0004 -0.0003 0.0008 -0.0011 0.0004 -0.0015 -0.0008 0.0008 0.0024 -0.0020 73 O1 3d2+ 0.0002 0.0004 0.0007 -0.0005 0.0001 0.0008 -0.0118 0.0129 -0.0079 0.0101 74 O23 1s -0.0007 -0.0026 -0.0036 -0.0020 -0.0060 -0.0015 0.4483 0.4216 -0.0022 -0.0530 75 O23 1s 0.0011 -0.0015 0.0081 0.0054 0.0054 0.0001 -0.5237 -0.5017 0.0146 0.0953 76 O23 2px 0.0004 0.0016 0.0023 0.0004 0.0021 0.0008 0.0086 0.0222 0.2448 0.1225 77 O23 2px 0.0009 -0.0003 0.0031 -0.0017 0.0005 0.0018 0.0022 0.0051 0.1963 0.1104 78 O23 2px 0.0017 -0.0045 0.0001 -0.0032 -0.0001 0.0005 0.0140 0.0118 0.0204 0.0099 79 O23 2py 0.0007 0.0029 0.0041 0.0026 0.0051 0.0002 0.0177 0.0266 0.4090 0.4370 80 O23 2py 0.0020 -0.0001 0.0053 0.0014 0.0041 0.0003 0.0053 0.0064 0.3301 0.3632 81 O23 2py -0.0006 -0.0040 0.0023 -0.0001 -0.0009 -0.0010 0.0339 0.0156 0.0143 0.0682 82 O23 2pz -0.0001 0.0118 -0.0010 -0.0039 0.0056 -0.0056 0.0051 0.0125 -0.0597 -0.0696 83 O23 2pz 0.0001 0.0081 -0.0021 -0.0051 0.0050 -0.0049 0.0042 0.0124 -0.0395 -0.0511 84 O23 2pz 0.0076 0.0093 -0.0091 -0.0059 -0.0041 -0.0090 0.0010 -0.0066 0.0569 -0.0026 85 O23 3d2- 0.0004 0.0004 0.0011 -0.0001 0.0009 0.0010 -0.0158 -0.0142 -0.0102 -0.0123 86 O23 3d1- -0.0007 0.0004 -0.0015 -0.0014 0.0021 0.0005 0.0012 0.0009 -0.0035 -0.0025 87 O23 3d0 0.0001 0.0000 -0.0007 0.0004 0.0000 -0.0006 0.0051 0.0048 0.0103 0.0113 88 O23 3d1+ -0.0004 0.0003 -0.0009 0.0001 0.0006 0.0008 0.0004 0.0003 -0.0022 -0.0010 89 O23 3d2+ -0.0002 -0.0003 -0.0007 -0.0010 -0.0013 0.0001 0.0090 0.0089 0.0066 0.0045 90 N12 1s 0.0001 0.0023 0.0002 -0.0002 -0.0018 -0.0011 -0.0016 0.0002 0.0045 -0.0007 91 N12 2px -0.0002 -0.0023 -0.0004 0.0003 0.0011 0.0022 0.0024 -0.0010 -0.0093 0.0030 92 N12 2px -0.0003 -0.0034 -0.0012 0.0008 0.0019 0.0012 0.0038 -0.0088 -0.0029 0.0174 93 N12 2py -0.0003 -0.0039 -0.0007 0.0005 0.0021 0.0035 0.0044 -0.0025 -0.0165 0.0048 94 N12 2py 0.0008 -0.0035 -0.0026 -0.0005 0.0011 0.0021 0.0028 -0.0002 -0.0031 -0.0019 95 N12 2pz -0.0002 -0.0022 -0.0004 0.0003 0.0017 0.0021 0.0039 -0.0013 -0.0133 0.0015 96 N12 2pz -0.0004 -0.0053 0.0002 0.0002 0.0031 0.0054 0.0020 -0.0027 -0.0130 0.0090 97 N3 1s -0.0001 -0.0003 -0.0001 0.0002 0.0004 -0.0004 -0.0009 -0.0007 0.0041 0.0026 98 N3 2px -0.0001 -0.0021 -0.0003 0.0003 0.0002 -0.0002 -0.0016 -0.0017 0.0110 0.0053 99 N3 2px -0.0003 -0.0048 0.0003 0.0001 0.0004 0.0034 -0.0004 -0.0028 0.0032 0.0079 100 N3 2pz 0.0003 0.0052 0.0008 -0.0006 0.0000 -0.0017 0.0028 0.0042 -0.0201 -0.0136 101 N3 2pz 0.0005 0.0044 0.0013 -0.0004 -0.0003 0.0002 0.0028 0.0056 -0.0233 -0.0183 102 N45 1s 0.0015 0.0000 -0.0020 -0.0012 0.0001 0.0002 -0.0022 -0.0007 0.0219 0.0134 103 N45 2px 0.0001 0.0001 0.0012 0.0006 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-0.0002 38 FE2 2px 0.0003 0.0014 0.0010 -0.0019 0.0013 -0.0046 -0.0048 0.0115 0.0008 0.0005 39 FE2 2px 0.0205 0.0065 -0.0197 0.0364 -0.0236 0.1420 0.0955 -0.2250 -0.0170 -0.0323 40 FE2 2px -0.0017 -0.0040 0.0058 -0.0513 0.0248 -1.7156 -0.0180 -1.3668 -0.0079 0.0299 41 FE2 2pz 0.0007 -0.0001 -0.0002 -0.0020 0.0022 -0.0002 -0.0012 -0.0003 0.0007 -0.0007 42 FE2 2pz 0.0052 -0.0004 -0.0011 -0.0144 0.0158 -0.0011 -0.0086 -0.0023 0.0049 -0.0051 43 FE2 2pz 0.0005 -0.0002 -0.0003 0.0322 -0.0013 -0.0024 0.0136 0.0004 -0.0187 -0.0300 44 FE2 2pz 0.0149 0.0002 -0.0005 -0.3593 0.0992 0.0368 -0.2774 0.0048 0.1642 0.2738 45 FE2 2pz -0.0033 0.0056 0.0013 1.3039 -1.3200 0.0318 0.7927 0.0179 -1.9302 0.6192 46 FE2 3d0 0.0160 0.0041 -0.0014 0.0187 -0.0146 -0.0007 0.0155 0.0005 -0.0201 0.0020 47 FE2 3d0 0.0009 0.0014 -0.0003 -0.0006 0.0033 0.0011 0.0127 -0.0031 0.0000 0.0050 48 FE2 3d0 0.0106 -0.0083 0.0047 -0.1515 0.1197 -0.0725 0.0487 0.1147 0.2388 -0.0974 49 FE2 3d1+ 0.0182 -0.5453 0.0296 0.0014 -0.0021 -0.0181 0.0021 -0.0212 -0.0031 0.0019 50 FE2 3d1+ 0.0017 -0.1244 0.0020 0.0001 0.0011 0.0140 0.0005 -0.0041 0.0005 -0.0036 51 FE2 3d1+ 0.0261 0.0254 -0.0172 -0.0185 0.0145 -0.2471 0.0386 -0.2444 0.0336 -0.0173 52 FE2 3d2+ -0.0154 0.7266 0.0059 0.0009 0.0000 0.0097 0.0015 -0.0061 0.0002 0.0047 53 FE2 3d2+ 0.0000 0.1654 0.0003 -0.0030 0.0047 0.0109 -0.0001 0.0073 0.0043 -0.0058 54 FE2 3d2+ -0.0301 -0.0160 0.0040 0.0251 -0.0420 -0.1466 0.0005 -0.1752 -0.0427 0.0927 55 FE2 4f0 -0.0005 0.0001 0.0001 -0.0002 -0.0006 -0.0001 0.0007 -0.0001 -0.0002 0.0009 56 FE2 4f1+ 0.0001 0.0005 0.0002 0.0000 0.0000 -0.0003 -0.0001 -0.0001 -0.0001 -0.0003 57 FE2 4f2+ -0.0001 -0.0009 0.0000 -0.0001 0.0000 0.0004 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ 0.0001 0.0000 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0005 59 H1 1s 0.0067 -0.0047 0.0049 -0.0076 -0.0181 -0.0041 0.0194 0.0083 0.0174 0.0349 60 H1 1s 0.0263 -0.0027 -0.0007 0.0370 0.0601 -0.0627 -0.0435 0.0039 -0.0690 -0.1526 61 H23 1s -0.0221 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-0.4304 0.3345 -0.4000 0.0801 85 O23 3d2- -0.0020 0.0000 0.0011 0.0019 0.0028 -0.0039 -0.0027 0.0022 -0.0007 -0.0018 86 O23 3d1- -0.0020 -0.0003 -0.0007 -0.0018 0.0019 -0.0003 -0.0002 0.0004 0.0003 0.0002 87 O23 3d0 0.0024 -0.0004 0.0011 -0.0013 -0.0003 0.0040 -0.0028 -0.0023 -0.0010 0.0009 88 O23 3d1+ -0.0006 -0.0001 0.0022 -0.0012 0.0011 0.0010 0.0004 0.0029 0.0008 0.0000 89 O23 3d2+ 0.0020 -0.0008 0.0019 -0.0012 -0.0017 -0.0006 0.0014 0.0005 0.0006 -0.0002 90 N12 1s 0.0056 -0.0006 -0.0011 0.0089 0.0309 0.0044 0.0248 -0.0050 0.0128 -0.0356 91 N12 2px -0.0219 0.0010 -0.0034 -0.0105 -0.0190 -0.0225 0.0049 0.0642 0.0073 0.0277 92 N12 2px -0.0629 -0.0002 0.0221 0.0034 0.0115 -0.0021 0.0524 -0.0066 0.0430 -0.0153 93 N12 2py -0.0307 0.0022 0.0144 -0.0172 -0.0302 -0.0005 0.0253 -0.0403 0.0128 0.0722 94 N12 2py -0.0721 0.0057 0.0128 0.0094 -0.0183 0.0293 0.1475 -0.1410 0.0868 0.1540 95 N12 2pz -0.0326 0.0013 0.0048 -0.0053 -0.0452 0.0069 -0.0734 -0.0234 -0.0782 0.0920 96 N12 2pz -0.0555 -0.0013 0.0145 -0.0134 -0.0128 0.0033 -0.0331 -0.0761 -0.0772 0.0834 97 N3 1s -0.0061 0.0010 0.0017 0.0045 0.0131 -0.0079 0.0065 0.0096 0.0035 -0.0160 98 N3 2px -0.0148 0.0029 0.0088 0.0071 -0.0030 -0.0079 -0.0376 0.0012 -0.0326 0.0147 99 N3 2px -0.0485 0.0022 0.0141 -0.0068 -0.0359 0.0157 -0.0858 -0.1461 -0.0916 0.0642 100 N3 2pz 0.0462 -0.0045 -0.0144 -0.0108 -0.0200 0.0138 0.0038 0.0072 -0.0086 0.0537 101 N3 2pz 0.0960 -0.0038 -0.0308 -0.0243 -0.0023 0.0089 0.0498 0.0721 0.0267 0.0679 102 N45 1s -0.0006 -0.0022 0.0017 0.0455 0.0002 0.0140 0.0081 0.0052 -0.0240 -0.0404 103 N45 2px 0.0018 0.0095 -0.0045 -0.0171 -0.0263 -0.1011 0.0211 -0.0363 0.0082 0.0297 104 N45 2px 0.0123 0.0099 -0.0085 0.0318 -0.0555 -0.1098 0.1176 -0.0364 -0.0043 -0.0242 105 N45 2py 0.0012 0.0062 -0.0068 -0.0286 -0.0383 0.0458 0.0399 0.0447 0.0349 0.0994 106 N45 2py -0.0057 0.0048 -0.0051 0.0703 -0.1083 0.1303 0.1786 0.1455 0.0162 0.1724 107 N45 2pz -0.0009 -0.0091 0.0049 0.0960 -0.0417 -0.0055 0.0751 0.0169 -0.1109 -0.0616 108 N45 2pz -0.0081 -0.0136 0.0129 0.0391 0.0593 -0.0399 -0.0412 0.0696 -0.1721 -0.2363 109 N6 1s -0.0008 0.0022 -0.0016 0.0230 -0.0016 -0.0153 0.0040 -0.0002 -0.0137 -0.0193 110 N6 2px -0.0047 0.0101 -0.0072 0.0176 0.0204 -0.0062 -0.0237 0.0174 -0.0201 -0.0480 111 N6 2px -0.0069 0.0137 -0.0098 -0.0178 0.0440 0.1126 -0.1002 0.0565 -0.0317 -0.0567 112 N6 2pz -0.0031 0.0090 -0.0042 0.0492 -0.0231 0.0001 0.0441 0.0007 -0.0550 -0.0398 113 N6 2pz -0.0002 0.0107 -0.0061 0.0283 0.0091 0.0400 0.0316 0.0146 -0.0768 -0.1155 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0770 -0.0557 -0.0406 -0.0293 -0.0253 -0.0203 -0.0051 0.0070 0.0115 0.0341 1 FE1 1s -0.0025 -0.0017 -0.0019 -0.0029 -0.0050 -0.0081 -0.0025 0.0172 0.0166 -0.0015 2 FE1 1s -0.0051 -0.0033 -0.0007 -0.0039 -0.0114 -0.0174 -0.0011 0.0402 0.0161 0.0053 3 FE1 1s -0.0067 -0.0056 -0.0180 -0.0170 -0.0086 -0.0189 -0.0215 0.0326 0.1189 -0.0371 4 FE1 1s 0.1288 -0.0021 0.3945 0.0378 -0.5955 -0.0902 -0.3801 0.6683 -2.0696 0.5760 5 FE1 1s 0.1760 0.2708 3.7893 0.2241 2.6267 0.3476 0.2159 -5.0044 -1.0867 -2.6056 6 FE1 1s -0.2268 0.2951 1.9057 0.3160 0.5656 0.2188 0.5306 -1.7178 -0.9116 -0.5656 7 FE1 2px -0.0024 0.0001 0.0006 -0.0008 0.0012 0.0028 0.0014 0.0007 -0.0002 -0.0015 8 FE1 2px -0.0170 0.0007 0.0041 -0.0056 0.0087 0.0200 0.0103 0.0048 -0.0014 -0.0111 9 FE1 2px -0.0196 -0.0033 0.0022 -0.0159 -0.0011 0.0081 -0.0030 -0.0113 -0.0076 0.0066 10 FE1 2px 0.5043 -0.1294 -0.0243 0.4001 -0.0400 0.1196 0.0926 0.0474 0.0236 -0.0452 11 FE1 2px -0.1239 1.1416 0.0433 0.2497 0.4444 0.5055 0.3490 1.0755 0.2974 -1.0282 12 FE1 2pz 0.0008 -0.0008 0.0000 -0.0005 0.0008 -0.0031 -0.0039 0.0082 -0.0039 -0.0008 13 FE1 2pz 0.0057 -0.0054 0.0002 -0.0035 0.0053 -0.0225 -0.0282 0.0598 -0.0283 -0.0057 14 FE1 2pz 0.0089 -0.0050 0.0065 0.0070 0.0399 -0.0188 -0.0172 -0.0156 0.0052 -0.0141 15 FE1 2pz -0.0835 0.0210 -0.3325 -0.1531 -0.1944 0.2562 0.5738 0.3235 0.6472 0.1520 16 FE1 2pz 0.1979 -0.3137 -1.2763 -0.2914 -1.1603 -0.4586 -1.2494 3.5246 0.7382 1.4384 17 FE1 3d0 -0.0038 0.0003 0.0036 -0.0021 -0.0317 -0.0099 -0.0728 0.0282 0.0852 0.0163 18 FE1 3d0 -0.0030 0.0014 0.0211 -0.0014 -0.0274 -0.0085 -0.0861 0.0072 -0.0027 -0.0158 19 FE1 3d0 -0.0147 0.0325 -0.3221 0.3018 0.4808 -0.1044 0.4320 -0.9740 0.0542 0.1015 20 FE1 3d1+ 0.0152 -0.0241 0.0025 0.0206 0.0110 0.0632 0.0041 -0.0073 -0.0081 0.0073 21 FE1 3d1+ -0.0147 0.0035 0.0018 0.0085 0.0201 0.0411 0.0025 0.0035 0.0025 0.0038 22 FE1 3d1+ -0.1509 -0.0228 -0.0223 0.0038 -0.3222 -0.2082 -0.1582 -0.2619 -0.1861 0.2226 23 FE1 3d2+ -0.0139 0.0157 -0.0018 0.0039 0.0209 0.0391 -0.0115 0.0245 0.0113 -0.0113 24 FE1 3d2+ 0.0163 -0.0237 0.0021 -0.0029 0.0306 0.0306 0.0040 0.0241 0.0204 -0.0134 25 FE1 3d2+ -0.3243 0.5217 -0.0377 0.3085 -0.3476 -0.1170 -0.1377 -0.1187 -0.2200 0.1381 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0010 0.0021 -0.0007 0.0007 0.0006 27 FE1 4f1+ 0.0004 -0.0006 0.0000 -0.0003 -0.0002 -0.0003 0.0004 0.0003 -0.0001 -0.0010 28 FE1 4f2+ 0.0003 0.0002 -0.0001 -0.0007 -0.0002 -0.0014 -0.0001 -0.0008 0.0002 0.0008 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0002 -0.0005 -0.0002 0.0008 0.0000 -0.0012 0.0002 30 FE2 1s -0.0002 -0.0014 0.0083 0.0095 0.0359 -0.0031 0.0403 0.0131 0.0485 0.0940 31 FE2 1s -0.0020 -0.0036 0.0119 0.0209 0.0826 -0.0082 0.0805 0.0285 0.0895 0.1967 32 FE2 1s 0.0060 -0.0018 0.0479 0.0257 0.0850 -0.0041 0.1419 0.0358 0.2002 0.2975 33 FE2 1s 0.0401 -0.0332 -0.2426 0.0621 0.0836 -0.3344 -1.5709 -0.1421 -2.5035 -2.2110 34 FE2 1s 0.3025 -0.4004 -3.3814 -0.1604 -1.6407 -0.5852 0.4000 5.1019 4.2631 3.8695 35 FE2 1s -0.0740 -0.2208 -2.1134 -0.3647 -0.9738 0.0056 -0.4209 1.5014 0.5116 0.3228 36 FE2 2px -0.0020 -0.0001 0.0000 -0.0028 0.0043 0.0038 0.0012 0.0035 0.0022 -0.0050 37 FE2 2px -0.0149 -0.0005 -0.0003 -0.0204 0.0318 0.0282 0.0085 0.0257 0.0162 -0.0369 38 FE2 2px -0.0066 0.0057 -0.0010 0.0108 0.0170 0.0192 0.0076 0.0195 0.0081 -0.0243 39 FE2 2px 0.3494 -0.3386 0.0121 -0.1352 -0.3713 -0.3382 -0.1898 -0.4805 -0.1978 0.5804 40 FE2 2px -1.1000 -0.4389 0.1147 -1.5058 0.7105 -0.3141 0.1824 0.0198 0.2681 -0.1784 41 FE2 2pz -0.0014 0.0007 -0.0023 -0.0028 -0.0104 0.0037 0.0005 -0.0030 0.0027 -0.0052 42 FE2 2pz -0.0100 0.0049 -0.0168 -0.0203 -0.0763 0.0274 0.0040 -0.0220 0.0202 -0.0384 43 FE2 2pz -0.0085 0.0038 -0.0034 0.0006 -0.0130 0.0064 -0.0114 -0.0434 -0.0286 -0.0184 44 FE2 2pz 0.1769 -0.1009 0.1212 0.0930 0.6615 -0.2837 0.0837 1.1738 0.2026 0.7784 45 FE2 2pz -0.1331 -0.1697 -2.9385 -0.6777 -2.0469 0.4003 0.7263 2.1375 1.4302 0.9108 46 FE2 3d0 0.0022 0.0039 0.0681 0.0058 -0.0102 0.0003 -0.0220 -0.0262 0.0240 -0.0006 47 FE2 3d0 -0.0025 0.0057 0.0343 -0.0011 -0.0686 -0.0010 -0.0490 0.0105 -0.0474 -0.0155 48 FE2 3d0 0.0615 -0.1287 -0.4929 -0.2821 0.8131 0.1784 1.1156 0.9831 0.8442 0.3487 49 FE2 3d1+ -0.0010 0.0495 -0.0018 0.0061 -0.0060 -0.0124 -0.0044 -0.0048 -0.0058 0.0131 50 FE2 3d1+ 0.0338 0.0026 -0.0041 0.0101 0.0019 0.0047 0.0011 0.0013 0.0039 -0.0119 51 FE2 3d1+ -0.0331 -0.3136 0.0577 -0.2675 -0.0199 -0.0181 0.0921 0.0471 0.0634 -0.1064 52 FE2 3d2+ -0.0442 -0.0301 0.0060 -0.0105 0.0001 -0.0073 0.0064 0.0033 -0.0004 -0.0032 53 FE2 3d2+ 0.0175 -0.0290 0.0052 -0.0039 0.0015 0.0108 0.0103 0.0106 0.0083 -0.0101 54 FE2 3d2+ -0.3932 0.3236 -0.0710 0.0671 -0.0071 -0.2466 -0.1499 -0.2174 -0.0741 0.2158 55 FE2 4f0 0.0008 0.0004 0.0021 0.0004 -0.0007 -0.0003 -0.0013 0.0003 -0.0015 -0.0007 56 FE2 4f1+ 0.0012 0.0005 0.0002 -0.0017 0.0014 0.0010 -0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ -0.0012 -0.0014 0.0006 -0.0013 0.0008 0.0007 -0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 0.0001 0.0000 -0.0009 0.0007 59 H1 1s 0.0307 -0.0491 -0.0142 0.0066 0.0121 0.0137 -0.0232 0.0118 -0.0804 -0.0108 60 H1 1s -0.3002 0.2836 0.0452 -0.1424 0.1422 -0.0941 -0.0881 0.1622 -0.2320 -0.2159 61 H23 1s -0.0081 0.0398 -0.0244 -0.0001 0.0469 -0.0510 -0.0051 0.0490 -0.1290 -0.0516 62 H23 1s 0.2202 -0.2676 0.0527 0.1215 -0.1203 0.0418 -0.3065 0.0542 -0.5821 -0.2947 63 O1 1s 0.0464 -0.0392 0.0007 0.0277 -0.0153 -0.0120 -0.0471 -0.0178 -0.0435 -0.0036 64 O1 1s -0.0515 0.0371 0.0150 -0.0427 0.0526 0.0554 0.1234 0.0694 0.1405 0.0237 65 O1 2px -0.0778 0.1172 0.0253 -0.0201 -0.0416 -0.0464 -0.0143 -0.0207 0.0615 -0.0639 66 O1 2px -0.0311 0.1282 0.0297 -0.0098 -0.0380 -0.0808 0.0336 -0.0540 0.1820 -0.0607 67 O1 2px 1.5485 -1.5958 -0.1701 0.7590 -0.0725 0.2548 -0.2951 -0.2000 -0.8634 0.8718 68 O1 2pz 0.0165 0.0185 0.0545 0.0504 -0.0926 0.0300 0.0214 0.0501 -0.0418 -0.0551 69 O1 2pz 0.0157 0.0184 0.0833 0.0449 -0.2205 0.0463 0.0161 0.0831 -0.0925 -0.0519 70 O1 2pz -0.2293 -0.3198 -0.4068 -0.3323 0.6910 -0.7245 -0.5241 -1.1841 0.1603 0.3359 71 O1 3d0 0.0020 0.0016 0.0002 0.0014 -0.0023 -0.0029 -0.0006 -0.0033 0.0013 0.0027 72 O1 3d1+ -0.0003 -0.0010 -0.0014 -0.0003 0.0025 -0.0024 -0.0041 -0.0063 -0.0026 -0.0051 73 O1 3d2+ -0.0016 0.0017 -0.0014 -0.0028 0.0028 -0.0005 -0.0003 0.0035 -0.0090 -0.0052 74 O23 1s -0.0173 0.0351 0.0119 -0.0238 0.0427 -0.0139 -0.0444 0.0318 -0.0532 -0.0982 75 O23 1s -0.0487 -0.0213 0.0152 0.0575 -0.1250 0.0262 0.0922 -0.0851 0.1283 0.4061 76 O23 2px 0.0844 0.0385 -0.0178 -0.0910 0.1248 -0.0454 0.1046 0.0942 0.0029 -0.0495 77 O23 2px 0.1150 0.0458 -0.0146 -0.1390 0.1738 -0.0787 0.1335 0.1723 -0.0578 -0.1315 78 O23 2px 0.1047 -0.1734 -0.1336 1.3007 -1.9632 0.2500 -1.0596 -1.6381 -0.3860 1.1450 79 O23 2py -0.1088 0.0917 -0.0391 0.0497 0.0576 -0.0859 0.0492 0.0541 -0.0822 0.1234 80 O23 2py -0.0931 0.1109 -0.0361 0.0753 -0.0416 -0.1280 -0.0042 0.0774 -0.2801 0.1674 81 O23 2py 1.1721 -1.4800 0.2139 -0.2158 -0.8118 0.9487 0.0178 -0.5954 1.0934 -0.7204 82 O23 2pz -0.0129 -0.0100 0.1077 -0.1187 -0.1391 0.0063 -0.0115 0.0395 -0.0658 -0.0476 83 O23 2pz -0.0128 0.0004 0.1667 -0.1883 -0.3038 0.0530 -0.0093 0.1066 -0.1259 -0.0366 84 O23 2pz 0.1585 0.3777 -0.8621 1.6247 0.8996 -0.3172 -0.5203 -0.9014 0.2656 -0.8714 85 O23 3d2- 0.0032 -0.0037 -0.0029 0.0028 0.0000 -0.0024 -0.0019 0.0020 -0.0163 -0.0037 86 O23 3d1- -0.0016 -0.0035 0.0036 -0.0020 -0.0057 -0.0010 0.0085 0.0059 0.0025 0.0141 87 O23 3d0 -0.0022 -0.0012 0.0015 -0.0012 0.0010 0.0049 0.0005 -0.0011 0.0041 -0.0009 88 O23 3d1+ 0.0027 0.0045 0.0009 -0.0033 -0.0009 0.0067 0.0000 0.0037 0.0022 0.0104 89 O23 3d2+ 0.0033 -0.0022 0.0017 -0.0015 -0.0003 -0.0011 0.0022 -0.0011 0.0107 0.0020 90 N12 1s -0.0060 -0.0026 0.0040 -0.0008 -0.0142 -0.0022 0.0017 0.0661 -0.0311 0.0108 91 N12 2px 0.0562 -0.0163 -0.0162 -0.0739 -0.0368 -0.2201 -0.0300 -0.1579 0.0268 0.0973 92 N12 2px 0.2982 -0.2137 -0.0967 -0.1912 -0.0127 -0.6048 0.0307 -0.4706 0.1500 0.3503 93 N12 2py -0.0188 0.0029 -0.0254 0.0853 0.0594 0.1481 -0.1106 -0.0652 0.0527 0.0381 94 N12 2py -0.1444 0.1347 -0.1830 0.3632 0.0923 0.4034 -0.2757 -0.2511 0.1116 0.2856 95 N12 2pz 0.0333 -0.0209 0.0433 -0.0348 -0.0130 -0.0123 0.2338 -0.1676 -0.0901 -0.0994 96 N12 2pz 0.0819 -0.0586 0.1433 -0.1241 -0.0773 0.0008 0.6178 -0.4474 -0.2179 -0.4449 97 N3 1s -0.0003 0.0017 0.0016 -0.0049 -0.0112 -0.0084 -0.0033 0.0244 -0.0184 0.0153 98 N3 2px -0.0151 0.0152 0.0164 0.0202 -0.0082 0.0875 0.0408 -0.0821 -0.0606 0.1052 99 N3 2px -0.0003 0.0231 0.0893 0.0832 -0.1037 0.2307 0.0205 -0.2707 -0.2156 0.3384 100 N3 2pz -0.0146 0.0310 0.0054 0.0157 0.0390 0.0736 0.0591 -0.0859 -0.0078 -0.0214 101 N3 2pz -0.0737 0.1016 0.0354 0.0261 0.0264 0.2101 0.1108 -0.2224 -0.0294 -0.0736 102 N45 1s -0.0017 -0.0111 -0.0008 0.0134 0.0748 -0.0109 0.0068 0.0042 -0.0162 0.0251 103 N45 2px 0.1913 0.1702 0.0309 0.2008 -0.1070 -0.0583 0.0302 0.0222 0.0296 -0.0972 104 N45 2px 0.7128 0.3784 0.0810 0.5701 -0.2789 -0.1335 0.1807 0.0566 0.0977 -0.3501 105 N45 2py -0.1094 -0.1368 0.0922 0.0197 -0.0916 -0.0080 -0.0187 0.0055 0.0118 -0.1302 106 N45 2py -0.4429 -0.3227 0.1846 0.0110 -0.1293 -0.0671 -0.0212 -0.0998 -0.0363 -0.3891 107 N45 2pz -0.0690 -0.0763 0.2648 0.1440 0.1746 -0.1049 0.0391 0.0231 0.0737 0.0403 108 N45 2pz -0.1305 -0.2793 0.6859 0.5311 1.3272 -0.3902 0.5278 0.4279 0.6581 0.1960 109 N6 1s 0.0025 0.0062 0.0002 0.0138 0.0229 -0.0149 -0.0027 -0.0078 -0.0199 0.0312 110 N6 2px -0.0100 -0.0371 -0.0415 0.1629 0.0003 -0.0699 0.0578 0.0046 0.0066 0.0577 111 N6 2px -0.0214 -0.0846 -0.0939 0.5231 -0.1322 -0.3082 0.0732 -0.0469 -0.0191 0.3676 112 N6 2pz 0.0959 0.0772 0.1200 -0.0736 0.0906 0.0407 -0.0622 -0.0303 -0.0109 0.0815 113 N6 2pz 0.2932 0.1917 0.3146 -0.2454 0.5084 0.0808 -0.0748 -0.0111 0.0647 0.4457 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0490 0.0756 0.0876 0.1145 0.1207 0.1555 0.1591 0.1948 0.2037 0.2178 1 FE1 1s -0.0343 -0.0098 0.0658 0.0007 -0.0804 -0.0180 0.0347 -0.0062 -0.0103 -0.0074 2 FE1 1s -0.0674 -0.0190 0.1259 0.0103 -0.1582 -0.0167 0.0479 0.0028 -0.0138 -0.0124 3 FE1 1s -0.1104 -0.0368 0.2373 -0.0399 -0.2673 -0.1466 0.2112 -0.0848 -0.0624 -0.0353 4 FE1 1s 0.7465 0.7903 -1.8474 1.2403 0.2560 2.1105 -2.5675 0.2275 0.4263 0.1799 5 FE1 1s -1.5059 4.5984 -5.0663 4.8807 -6.7122 -3.4185 5.9349 3.8993 -2.9885 -2.3251 6 FE1 1s -0.1811 0.5316 -0.5302 0.5015 -0.4121 -0.2501 0.4928 0.3309 -0.0513 -0.1050 7 FE1 2px 0.0020 0.0046 0.0028 0.0029 -0.0005 -0.0134 -0.0099 -0.0025 0.0057 -0.0005 8 FE1 2px 0.0147 0.0331 0.0206 0.0208 -0.0033 -0.0973 -0.0718 -0.0180 0.0415 -0.0039 9 FE1 2px 0.0124 0.0320 0.0295 0.0272 0.0051 -0.0739 -0.0553 -0.0124 0.0441 -0.0198 10 FE1 2px -0.1916 -0.8055 -0.6474 -0.3866 -0.2072 0.9700 0.7851 0.0951 -0.6996 0.3168 11 FE1 2px -0.4115 0.3678 -0.6779 -0.6425 -0.4163 -0.7156 -0.6064 0.1708 -0.0123 -0.4919 12 FE1 2pz -0.0007 -0.0004 0.0025 -0.0021 0.0006 -0.0079 0.0119 0.0004 0.0005 -0.0005 13 FE1 2pz -0.0048 -0.0028 0.0185 -0.0156 0.0042 -0.0578 0.0869 0.0028 0.0039 -0.0034 14 FE1 2pz -0.0211 0.0151 -0.0015 0.0102 -0.0246 -0.0582 0.0879 0.0406 0.0126 -0.0065 15 FE1 2pz 0.3355 -0.6546 0.1088 -0.8574 1.7242 0.5223 -1.1602 -0.7422 -0.3858 0.2136 16 FE1 2pz 0.6609 -1.5436 1.5912 -1.4622 1.5137 0.8088 -1.5205 -1.2571 0.5564 0.4990 17 FE1 3d0 -0.0077 0.0187 -0.0207 0.0269 -0.0518 0.0340 -0.0364 -0.0929 -0.0269 -0.0061 18 FE1 3d0 0.0098 0.0557 -0.0708 0.0508 -0.0543 0.0259 -0.0231 -0.1248 -0.0306 -0.0056 19 FE1 3d0 -0.4764 -0.2446 0.9542 -0.0398 -0.2560 -0.2218 0.5476 3.1752 1.3938 0.1138 20 FE1 3d1+ 0.0188 -0.0004 0.0013 -0.0053 -0.0042 -0.0476 -0.0267 -0.0046 -0.0050 -0.0305 21 FE1 3d1+ 0.0205 0.0094 -0.0001 -0.0297 -0.0082 0.0206 0.0263 -0.0019 -0.0483 -0.0241 22 FE1 3d1+ -0.2874 -0.0696 -0.0126 0.0852 0.0924 0.1502 -0.0422 -0.0326 0.2728 -0.3319 23 FE1 3d2+ 0.0076 0.0158 0.0023 0.0015 0.0011 0.0214 0.0239 0.0052 -0.0499 -0.0031 24 FE1 3d2+ 0.0270 0.0111 0.0056 0.0206 -0.0008 -0.0213 0.0082 0.0053 -0.0467 0.0467 25 FE1 3d2+ -0.5384 -0.1573 -0.1282 -0.1592 0.0330 -0.1098 -0.3729 0.0939 0.7261 -0.1319 26 FE1 4f0 -0.0013 0.0009 0.0003 0.0010 -0.0017 0.0010 0.0001 0.0017 0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0004 -0.0002 0.0004 0.0012 -0.0001 -0.0004 -0.0005 -0.0001 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 -0.0001 -0.0003 -0.0003 0.0008 0.0007 0.0005 -0.0013 0.0017 29 FE1 4f3+ -0.0002 -0.0004 0.0005 0.0007 -0.0014 0.0012 -0.0018 -0.0010 -0.0005 0.0000 30 FE2 1s -0.0280 0.0225 -0.0240 0.0260 -0.0076 0.0097 -0.0099 -0.0166 0.0129 0.0053 31 FE2 1s -0.0607 0.0461 -0.0514 0.0607 -0.0256 0.0305 -0.0363 -0.0428 0.0212 0.0122 32 FE2 1s -0.0800 0.0762 -0.0732 0.0569 0.0205 -0.0167 0.0420 -0.0191 0.0709 0.0136 33 FE2 1s 0.5378 -0.3497 0.4129 0.1635 -1.1946 1.3319 -1.9554 -1.1408 -1.1426 -0.1314 34 FE2 1s 0.3849 -4.8252 6.1099 -5.3151 6.3512 2.1614 -4.2947 -3.2675 3.1859 2.2634 35 FE2 1s 0.4140 -0.5105 0.3439 -0.5745 0.7239 0.1361 -0.3392 -0.5319 0.1042 0.1313 36 FE2 2px 0.0020 -0.0101 0.0000 0.0164 0.0024 -0.0011 0.0011 -0.0024 0.0042 -0.0017 37 FE2 2px 0.0144 -0.0749 -0.0002 0.1213 0.0175 -0.0079 0.0082 -0.0180 0.0309 -0.0125 38 FE2 2px -0.0071 -0.0526 0.0005 0.0683 0.0182 -0.0090 -0.0036 -0.0092 0.0171 -0.0382 39 FE2 2px 0.1730 1.2529 0.2568 -1.3329 -0.2333 0.1423 -0.0471 0.1576 -0.2848 0.7162 40 FE2 2px 1.0094 0.1255 0.4075 0.5229 0.0771 0.7680 0.5814 -0.0694 0.1118 -0.1472 41 FE2 2pz 0.0001 -0.0005 0.0019 0.0040 -0.0107 0.0072 -0.0092 0.0032 -0.0042 -0.0022 42 FE2 2pz 0.0007 -0.0040 0.0140 0.0297 -0.0790 0.0534 -0.0684 0.0241 -0.0308 -0.0166 43 FE2 2pz -0.0086 0.0379 -0.0329 0.0541 -0.0700 0.0234 -0.0167 0.0185 0.0000 -0.0084 44 FE2 2pz 0.1625 -0.5735 0.3230 -0.8470 1.3235 0.0711 -0.4800 -1.5794 -0.3184 0.2625 45 FE2 2pz 0.5501 -1.5259 1.5819 -1.6772 2.0652 0.5915 -1.2372 -1.0754 0.6601 0.5593 46 FE2 3d0 -0.0113 0.0200 -0.0022 0.0199 -0.0432 0.0114 -0.0025 -0.0438 0.0138 0.0031 47 FE2 3d0 0.0197 0.0267 -0.0192 0.0172 -0.0121 0.0322 -0.0276 -0.0504 0.0112 0.0036 48 FE2 3d0 0.1024 -1.1080 0.3782 -0.9407 1.2479 -0.3265 -0.3118 0.3406 -1.3313 -0.1799 49 FE2 3d1+ -0.0156 0.0124 -0.0142 -0.0455 -0.0167 -0.0008 -0.0095 -0.0034 0.0446 0.0365 50 FE2 3d1+ 0.0038 -0.0341 0.0126 0.0451 0.0097 0.0010 -0.0055 -0.0096 0.0533 0.0111 51 FE2 3d1+ 0.3642 0.2496 -0.0834 0.1599 -0.0996 -0.2493 0.0734 0.2244 -1.4463 0.3085 52 FE2 3d2+ 0.0022 0.0224 -0.0119 -0.0145 -0.0080 -0.0269 -0.0088 0.0064 -0.0857 -0.0222 53 FE2 3d2+ 0.0235 0.0082 0.0062 0.0327 0.0091 -0.0336 -0.0102 0.0121 -0.0639 0.0343 54 FE2 3d2+ -0.1767 -0.3635 0.1912 -0.1000 0.0400 0.8562 0.3449 -0.2276 2.0581 0.4575 55 FE2 4f0 0.0007 0.0006 -0.0010 0.0010 0.0004 -0.0003 0.0011 0.0009 0.0010 0.0002 56 FE2 4f1+ -0.0003 -0.0001 0.0007 0.0015 0.0010 0.0000 0.0000 -0.0004 -0.0001 -0.0038 57 FE2 4f2+ -0.0002 -0.0008 0.0009 0.0015 0.0009 0.0000 -0.0005 -0.0003 0.0012 -0.0028 58 FE2 4f3+ 0.0000 0.0011 -0.0006 0.0019 -0.0020 0.0014 -0.0020 -0.0004 -0.0010 -0.0004 59 H1 1s -0.0068 0.0012 -0.0018 -0.0297 0.0842 -0.0182 0.0417 0.0291 -0.0046 -0.1603 60 H1 1s 0.0967 0.0151 -0.0845 -0.3220 0.7837 -0.1301 0.5731 0.0986 0.1649 -2.2053 61 H23 1s 0.0742 -0.0184 -0.0326 -0.0423 0.1035 -0.0731 0.0668 0.0716 0.0335 0.1711 62 H23 1s 0.4962 -0.0613 -0.3555 -0.3204 0.8554 -0.9572 0.8393 0.3414 0.1488 2.2164 63 O1 1s 0.0097 0.0039 -0.0234 -0.0513 0.0716 0.0009 0.0602 -0.0115 -0.0174 -0.0257 64 O1 1s -0.0017 -0.0852 0.1377 0.5405 -0.3721 -0.0520 -0.6077 -0.0329 0.0317 0.2094 65 O1 2px 0.0658 0.0154 -0.0396 -0.0415 -0.0012 -0.0117 0.0112 -0.0016 -0.0470 0.2205 66 O1 2px 0.1140 -0.0092 -0.0311 -0.1220 -0.0744 -0.0154 0.0325 0.0920 -0.1879 0.7177 67 O1 2px -0.4377 -0.2846 0.3861 0.5793 -0.5989 0.2211 -0.9990 0.1966 -0.6015 1.8075 68 O1 2pz -0.0482 -0.0119 -0.0295 -0.0739 -0.0907 -0.0855 0.0020 0.0349 0.0164 -0.0010 69 O1 2pz -0.0873 0.0014 -0.1625 -0.1371 -0.2053 -0.1997 0.0051 0.0915 0.0447 0.0165 70 O1 2pz 0.7301 0.7590 3.0127 -0.3324 1.1052 1.2936 -0.2552 -0.2382 1.7911 0.8243 71 O1 3d0 -0.0003 -0.0005 -0.0007 -0.0018 -0.0074 0.0129 -0.0076 -0.0020 0.0078 0.0071 72 O1 3d1+ 0.0008 0.0061 0.0151 -0.0040 -0.0026 -0.0030 -0.0004 -0.0018 0.0000 -0.0012 73 O1 3d2+ 0.0025 -0.0008 -0.0010 -0.0023 0.0077 0.0003 -0.0022 0.0065 0.0038 -0.0162 74 O23 1s 0.0780 0.0047 -0.0619 -0.0131 0.1109 -0.0919 0.0568 -0.0535 0.0468 0.0372 75 O23 1s -0.3134 0.0438 0.1632 -0.0651 -0.7478 0.9302 -0.5625 0.2071 -0.2789 -0.2844 76 O23 2px 0.0757 0.0082 -0.0181 -0.0053 -0.1112 0.0152 -0.0394 -0.0040 0.1954 0.0667 77 O23 2px 0.2078 0.0552 -0.1219 -0.0781 -0.2136 0.0940 -0.0410 -0.0645 0.4814 0.2057 78 O23 2px -1.6082 -0.8407 0.3317 0.6664 1.4715 -0.8410 0.5819 -0.4912 1.4718 1.4787 79 O23 2py -0.0375 0.0236 0.0283 0.0135 -0.0754 0.0060 0.0156 0.0677 -0.1723 0.1987 80 O23 2py 0.0356 0.1451 -0.0857 0.0501 -0.1244 -0.0325 0.0804 0.0316 -0.5008 0.6738 81 O23 2py 0.9037 0.5322 -0.5895 -0.6580 0.7466 -1.4109 1.4798 -0.3470 -0.9219 1.3258 82 O23 2pz 0.0543 0.0008 0.1286 0.0847 -0.0580 0.0194 0.1420 0.0775 -0.0053 -0.0298 83 O23 2pz 0.1461 0.1037 0.1545 0.2371 -0.0783 0.0591 0.3064 0.1986 0.0111 -0.0788 84 O23 2pz -1.5550 -2.6435 1.2168 -1.7973 0.4407 0.0646 -1.7394 -0.1055 1.3566 0.6129 85 O23 3d2- 0.0082 -0.0018 -0.0032 -0.0113 0.0092 0.0041 0.0023 0.0178 -0.0138 0.0144 86 O23 3d1- 0.0050 0.0148 -0.0089 0.0003 0.0108 -0.0032 -0.0106 0.0036 0.0003 -0.0031 87 O23 3d0 -0.0003 0.0014 0.0001 0.0110 -0.0109 0.0080 -0.0206 -0.0057 -0.0140 -0.0090 88 O23 3d1+ 0.0048 0.0010 -0.0038 0.0079 0.0080 0.0105 0.0044 0.0022 0.0057 0.0018 89 O23 3d2+ 0.0002 0.0074 -0.0020 -0.0101 -0.0107 0.0077 0.0072 -0.0043 -0.0170 -0.0096 90 N12 1s -0.0022 -0.0148 0.0566 -0.0186 -0.0273 -0.0560 -0.0135 -0.0245 0.0182 0.0052 91 N12 2px 0.1370 -0.1806 -0.1208 0.0483 -0.0074 -0.0738 -0.0517 0.0292 -0.0245 -0.0400 92 N12 2px 0.5551 -0.8388 -0.4569 0.1477 0.0553 -0.1529 -0.2214 0.4815 -0.3377 -0.1418 93 N12 2py 0.0928 0.0694 -0.0607 -0.0153 0.0572 0.0683 -0.0451 0.0871 0.0581 0.0368 94 N12 2py 0.1481 0.0673 -0.1452 -0.2348 0.4637 0.8822 -0.2677 1.0574 0.4788 0.0567 95 N12 2pz -0.1098 0.0561 -0.0178 0.0381 0.1317 0.0504 -0.0179 -0.1613 -0.0097 0.0856 96 N12 2pz -0.2577 0.1945 -0.2894 0.0577 0.7875 0.7929 -0.2229 -1.6455 -0.5956 0.3460 97 N3 1s -0.0071 -0.0205 0.0274 -0.0055 -0.0051 0.0390 0.0436 -0.0088 -0.0100 0.0008 98 N3 2px 0.1372 -0.0858 0.0425 -0.0358 -0.0719 -0.0439 0.0234 -0.0560 -0.0136 -0.0084 99 N3 2px 0.4219 -0.3756 0.0113 -0.1838 -0.4783 0.0094 0.5044 -0.6521 -0.3239 -0.1590 100 N3 2pz 0.0811 0.0055 -0.0718 -0.0423 -0.0001 -0.0176 -0.0545 -0.0950 -0.0016 -0.0583 101 N3 2pz 0.2911 0.0475 -0.2985 -0.1201 0.1091 -0.2809 -0.6356 -0.7044 0.0132 -0.1259 102 N45 1s 0.0062 0.0090 -0.0307 0.0621 -0.0008 -0.0012 0.0419 -0.0145 0.0081 0.0134 103 N45 2px 0.1133 0.0466 0.1365 0.0323 0.0529 -0.0179 -0.0463 0.0336 -0.1079 -0.0537 104 N45 2px 0.4961 0.3865 0.5969 0.2382 0.2079 -0.3107 -0.3394 0.3870 -1.3173 -0.4156 105 N45 2py 0.0338 -0.1003 0.0283 -0.1308 -0.0165 0.0461 -0.0413 0.0386 -0.0117 0.0212 106 N45 2py -0.1107 -0.4398 0.0770 -0.8977 -0.2531 0.4136 -0.3020 0.3982 0.4564 0.0592 107 N45 2pz 0.0340 -0.0141 0.0492 -0.0061 0.0309 0.0438 -0.0285 0.0326 0.0342 -0.0387 108 N45 2pz 0.2195 -0.7761 0.6093 -0.2376 0.7785 0.2317 -0.1799 0.1025 0.0979 -0.0908 109 N6 1s -0.0243 0.0362 -0.0243 -0.0311 -0.0074 -0.0209 -0.0035 -0.0042 -0.0026 -0.0121 110 N6 2px 0.0151 0.0746 -0.0320 0.0046 -0.0187 -0.0026 0.0270 -0.0130 0.0441 0.0241 111 N6 2px 0.0063 0.5271 -0.1442 -0.3371 -0.0743 0.0102 0.1472 -0.2750 0.4498 0.0364 112 N6 2pz -0.1080 -0.0446 0.0061 -0.0216 0.0317 -0.0281 -0.0403 0.0335 -0.0419 0.0622 113 N6 2pz -0.4628 -0.2148 0.0964 -0.5884 0.3277 -0.2956 -0.3261 0.1855 -0.6828 0.1389 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2617 0.2819 0.3135 0.3435 0.3648 0.3853 0.6465 0.7186 0.7869 0.8003 1 FE1 1s 0.0042 0.0022 0.0190 -0.0157 0.0904 0.0309 0.0308 -0.0031 -0.0045 0.0051 2 FE1 1s 0.0024 -0.0006 0.0389 -0.0280 0.1647 0.0546 0.0908 -0.0069 0.0038 -0.0020 3 FE1 1s 0.0408 0.0294 0.0649 -0.0709 0.3963 0.1425 -0.0017 -0.0097 -0.0780 0.0712 4 FE1 1s -0.5518 -0.3846 -0.1239 0.4303 -2.5487 -1.7280 0.3551 0.0631 0.8526 0.5134 5 FE1 1s 2.7176 3.1099 1.0836 2.0646 -3.1117 12.7440 1.7727 -0.3413 -3.0288 -3.3314 6 FE1 1s 0.0962 0.1888 -0.2930 0.1994 -0.2829 0.7800 -0.0745 -0.0387 -0.0630 -0.0331 7 FE1 2px -0.0013 -0.0019 0.0000 -0.0176 -0.0034 0.0043 0.0022 0.0043 0.0145 -0.0033 8 FE1 2px -0.0091 -0.0138 0.0003 -0.1288 -0.0250 0.0319 0.0160 0.0318 0.1085 -0.0250 9 FE1 2px -0.0340 -0.0059 0.0011 -0.1341 -0.0281 0.0240 -0.0081 -0.0180 -0.0680 0.0185 10 FE1 2px 0.9496 -0.6455 -0.0525 2.1881 0.4790 -0.3954 0.0753 0.3689 0.2753 -0.0790 11 FE1 2px -0.0376 0.4908 -0.0566 1.0501 0.2252 -0.5664 -0.1083 -0.3492 -0.4162 0.0974 12 FE1 2pz 0.0019 0.0015 -0.0029 0.0034 -0.0167 0.0066 0.0127 -0.0006 0.0074 0.0046 13 FE1 2pz 0.0141 0.0106 -0.0215 0.0251 -0.1220 0.0488 0.0949 -0.0043 0.0553 0.0348 14 FE1 2pz 0.0126 0.0101 -0.0399 0.0385 -0.1716 0.0021 -0.0662 0.0073 -0.0222 -0.0842 15 FE1 2pz -0.0457 -0.0759 1.4774 -0.7595 3.2901 0.1352 0.4633 -0.0968 -0.4191 0.1350 16 FE1 2pz -0.5194 -0.7133 0.0713 -0.5869 0.7914 -3.0455 -0.4853 0.1201 0.5197 0.7972 17 FE1 3d0 0.0083 0.0201 -0.0613 0.0270 -0.0506 0.0621 -0.1502 0.0160 -0.0457 -0.3396 18 FE1 3d0 0.0024 0.0181 -0.0835 0.0024 0.0254 0.0260 0.2034 -0.0215 0.0600 0.5003 19 FE1 3d0 -0.5083 -0.8489 -0.7213 -0.1351 -1.2353 -2.8621 -1.2324 0.2550 1.0275 -0.0977 20 FE1 3d1+ -0.0820 0.0159 0.0045 0.0144 -0.0006 0.0035 -0.0111 -0.0276 -0.1632 0.0688 21 FE1 3d1+ -0.0836 0.0013 0.0009 0.0548 0.0169 -0.0192 0.0551 0.0976 0.5011 -0.1628 22 FE1 3d1+ 1.6827 0.7292 -0.1109 -2.3293 -0.3712 -0.0877 -0.1321 -0.5202 -0.7882 0.1940 23 FE1 3d2+ -0.0729 -0.0685 -0.0034 -0.0040 -0.0103 0.0004 0.0016 0.0557 0.0240 0.0091 24 FE1 3d2+ -0.1048 -0.0765 0.0060 -0.0038 -0.0075 0.0384 -0.0259 -0.1165 -0.1799 0.0046 25 FE1 3d2+ 2.3021 1.8571 -0.0364 0.4999 0.2970 -0.5769 0.0395 -0.2885 0.1637 0.0530 26 FE1 4f0 -0.0004 -0.0006 -0.0029 -0.0007 0.0019 -0.0014 -0.0037 0.0005 -0.0003 -0.0047 27 FE1 4f1+ 0.0002 0.0002 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 -0.0019 0.0012 28 FE1 4f2+ 0.0003 0.0014 0.0001 0.0036 0.0010 -0.0006 0.0003 0.0007 0.0008 0.0000 29 FE1 4f3+ -0.0010 -0.0006 0.0006 -0.0005 0.0031 -0.0003 0.0004 -0.0001 0.0001 0.0011 30 FE2 1s -0.0057 0.0010 -0.0977 0.0005 -0.0027 -0.0201 0.0121 0.0015 0.0051 -0.0015 31 FE2 1s -0.0105 0.0040 -0.2044 -0.0012 -0.0041 -0.0558 0.0766 0.0025 -0.0104 -0.0426 32 FE2 1s -0.0257 -0.0050 -0.3473 0.0110 -0.0172 -0.0169 -0.1816 0.0096 0.1169 0.1641 33 FE2 1s 0.1560 0.2367 2.7011 0.1019 -0.1337 0.7068 1.8192 -0.1872 -0.8939 -0.4203 34 FE2 1s -2.4606 -3.0624 -0.9601 -2.1457 2.9838 -12.5955 -2.1688 0.3890 3.1012 3.3166 35 FE2 1s -0.1165 -0.1837 0.0714 -0.2086 0.5169 -0.7547 -0.1316 0.0389 0.0428 0.0415 36 FE2 2px 0.0090 -0.0114 -0.0003 0.0129 0.0032 -0.0015 0.0000 -0.0187 0.0049 -0.0007 37 FE2 2px 0.0668 -0.0846 -0.0020 0.0962 0.0240 -0.0111 -0.0004 -0.1415 0.0372 -0.0056 38 FE2 2px 0.0469 -0.0419 0.0004 0.0681 0.0137 -0.0064 0.0020 0.0942 -0.0236 0.0051 39 FE2 2px -0.7493 0.3032 0.0017 -1.9715 -0.4667 0.3994 -0.0644 -0.4154 -0.2178 0.0310 40 FE2 2px -0.7292 0.8356 0.0223 -0.7071 -0.1387 -0.0416 0.0372 0.6616 0.0886 -0.0619 41 FE2 2pz 0.0004 0.0022 -0.0117 0.0028 -0.0017 0.0148 -0.0240 0.0010 0.0072 0.0025 42 FE2 2pz 0.0027 0.0162 -0.0872 0.0207 -0.0129 0.1103 -0.1813 0.0079 0.0550 0.0188 43 FE2 2pz -0.0056 0.0071 -0.1452 0.0136 -0.0311 0.0107 0.0917 -0.0047 -0.0157 0.0269 44 FE2 2pz 0.0971 -0.0567 3.1800 -0.4689 1.4196 -0.5062 0.4756 -0.0813 -0.3820 0.0925 45 FE2 2pz -0.5885 -0.7378 -0.1157 -0.5741 1.0800 -2.9946 -0.0228 0.0659 0.2750 0.1590 46 FE2 3d0 -0.0154 -0.0170 0.0655 -0.0235 0.1007 -0.1068 -0.1290 0.0239 -0.0786 -0.3726 47 FE2 3d0 -0.0139 -0.0045 -0.0704 0.0039 0.0034 0.0709 0.2549 -0.0493 0.1774 0.8404 48 FE2 3d0 0.8296 0.7599 1.9522 0.0871 0.0120 3.0189 0.4234 -0.1100 -1.2583 -1.8866 49 FE2 3d1+ -0.0174 -0.0467 0.0054 -0.0133 -0.0068 0.0400 -0.0043 -0.1885 0.1088 -0.0973 50 FE2 3d1+ 0.0164 -0.0300 0.0032 0.0417 0.0073 0.0136 0.0177 0.6377 -0.3026 0.2225 51 FE2 3d1+ 0.5310 1.5646 -0.1892 -1.8363 -0.2438 -0.7293 -0.0907 -1.0544 0.1719 -0.1813 52 FE2 3d2+ 0.0414 -0.0196 -0.0144 -0.0118 0.0034 -0.0710 -0.0093 -0.0466 -0.1105 0.1364 53 FE2 3d2+ 0.0465 0.0013 0.0041 0.0071 -0.0021 0.0665 0.0205 0.2457 0.2042 -0.3015 54 FE2 3d2+ -1.8019 0.4324 0.2620 -0.0525 -0.1160 0.8788 0.0339 -0.0669 0.0020 0.2748 55 FE2 4f0 -0.0004 0.0000 0.0001 0.0004 -0.0042 -0.0025 0.0010 -0.0002 0.0023 0.0046 56 FE2 4f1+ -0.0002 -0.0017 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0019 -0.0011 0.0006 57 FE2 4f2+ 0.0022 -0.0029 -0.0002 0.0020 0.0004 0.0001 0.0000 0.0013 0.0004 -0.0003 58 FE2 4f3+ 0.0003 0.0003 -0.0030 0.0002 -0.0001 0.0009 0.0002 -0.0002 -0.0001 0.0001 59 H1 1s -0.0454 0.0247 -0.0354 -0.0113 0.0090 -0.0128 0.0844 0.0707 -0.1173 0.1261 60 H1 1s -0.6523 0.7814 -1.0151 -0.0115 1.0270 0.0858 -0.3444 -0.0817 0.1290 -0.2496 61 H23 1s 0.0520 -0.0302 -0.0636 -0.0083 0.0284 0.0759 0.1849 -0.0956 0.1536 0.1049 62 H23 1s 0.5881 -0.7393 -2.1005 -0.4596 1.9619 0.7909 -0.7096 0.1478 -0.2014 -0.1781 63 O1 1s -0.0333 0.0621 0.0117 0.0356 -0.0213 -0.0283 -0.0187 0.0153 -0.0102 -0.0062 64 O1 1s 0.4191 -0.9671 0.0656 -0.3476 -0.0985 0.1781 -0.0273 0.1363 -0.1778 0.1562 65 O1 2px 0.0423 -0.0605 0.1542 0.0161 -0.1814 -0.0532 0.0767 0.0470 -0.0525 0.0565 66 O1 2px 0.1119 -0.0911 0.4785 0.1223 -0.4950 -0.1022 0.0124 0.0836 -0.0879 -0.0721 67 O1 2px 0.9657 -2.0302 0.9969 -0.3817 -1.1412 0.2236 0.2541 0.0387 -0.0430 -0.1090 68 O1 2pz -0.0842 0.0270 0.1119 -0.1652 0.0609 0.0305 0.0042 0.0535 0.0276 -0.0274 69 O1 2pz -0.2294 0.0788 0.2474 -0.5287 0.1257 0.0091 0.0573 0.0385 -0.0622 -0.0170 70 O1 2pz -2.4710 -1.3724 -0.8546 -0.7293 -0.2045 -2.4518 -0.7593 0.6548 1.3727 1.0964 71 O1 3d0 0.0036 0.0073 0.0018 0.0029 0.0052 0.0044 -0.0243 -0.0011 0.0012 -0.0484 72 O1 3d1+ 0.0004 0.0020 0.0104 -0.0099 0.0132 -0.0026 0.0084 0.0225 0.0036 -0.0065 73 O1 3d2+ 0.0011 -0.0053 0.0034 -0.0046 -0.0093 0.0000 0.0235 0.0159 -0.0263 0.0422 74 O23 1s 0.0369 -0.0646 0.0129 -0.0194 -0.0604 -0.0255 -0.0376 -0.0085 0.0130 -0.0223 75 O23 1s -0.4548 0.9665 0.2110 0.3422 0.0634 -0.1837 0.0017 -0.1383 0.2526 0.1929 76 O23 2px 0.1007 -0.0349 -0.1576 -0.0566 0.1757 0.0987 -0.0663 -0.0940 0.1736 -0.1200 77 O23 2px 0.2119 0.0321 -0.4749 -0.1003 0.5078 0.2033 -0.0269 0.1518 -0.2718 0.1956 78 O23 2px 1.2141 -0.7591 -0.8933 -0.5155 0.9183 1.2035 -0.2064 -0.2742 0.2531 0.2616 79 O23 2py -0.0350 -0.0350 -0.2822 -0.0364 0.3033 0.0780 -0.1615 0.1232 -0.1847 0.0402 80 O23 2py -0.1009 -0.0899 -0.8597 -0.0639 0.8820 0.2077 -0.0282 -0.0041 0.0884 0.1037 81 O23 2py 0.3706 -1.8209 -1.9584 -0.5969 1.6201 0.4774 -0.4601 0.2018 -0.1961 0.1213 82 O23 2pz 0.0853 -0.0506 0.2237 0.1089 0.2201 -0.0087 0.0062 -0.0507 -0.0395 -0.0007 83 O23 2pz 0.2327 -0.1531 0.5068 0.3592 0.5440 -0.1385 0.1139 -0.0444 -0.1251 -0.0363 84 O23 2pz 0.2541 -1.1559 -2.2927 -0.2942 0.3678 -7.7263 -1.6782 -0.2651 2.2195 2.2344 85 O23 3d2- -0.0071 0.0117 0.0056 0.0099 -0.0112 -0.0058 0.0424 -0.0089 0.0148 0.0593 86 O23 3d1- 0.0094 0.0111 -0.0175 -0.0073 -0.0281 0.0079 -0.0084 0.0377 0.0286 0.0035 87 O23 3d0 -0.0066 -0.0071 -0.0007 -0.0028 0.0078 -0.0091 -0.0500 0.0090 -0.0213 -0.0643 88 O23 3d1+ -0.0135 -0.0078 -0.0072 0.0151 -0.0146 0.0174 -0.0077 -0.0154 0.0072 -0.0101 89 O23 3d2+ -0.0124 0.0125 -0.0058 0.0066 0.0091 -0.0169 -0.0271 0.0301 -0.0574 0.0065 90 N12 1s -0.0103 0.0218 -0.0055 0.0492 -0.0092 -0.0166 0.0533 0.0206 0.0994 -0.0100 91 N12 2px -0.0873 -0.0556 -0.0204 0.0572 -0.0513 -0.0729 -0.2122 0.0009 -0.1307 -0.0232 92 N12 2px -1.2383 -1.1003 0.1079 -0.0831 0.1593 -0.2419 0.1698 0.3084 0.7550 -0.0831 93 N12 2py 0.0483 0.0479 -0.0411 0.0426 -0.1080 -0.1460 -0.4314 -0.1108 -0.5573 0.0505 94 N12 2py 1.0813 0.2481 0.1107 -0.3258 0.3972 -0.9621 0.1805 0.1082 0.8094 0.0314 95 N12 2pz -0.0707 0.0288 -0.0279 0.0871 -0.0613 -0.0388 -0.2188 -0.1028 -0.3533 0.0725 96 N12 2pz -0.3915 -0.1929 0.0291 0.4106 0.4476 0.7168 0.7754 0.1593 0.5793 0.0508 97 N3 1s 0.0058 -0.0261 -0.0054 -0.0438 -0.0234 0.0048 0.0069 -0.0245 -0.0628 0.0163 98 N3 2px 0.0283 0.0348 0.0216 0.0163 0.0559 0.0682 0.1286 -0.0802 -0.1660 0.0662 99 N3 2px 0.6792 0.2001 -0.1069 0.0594 -0.1117 0.3874 0.1158 0.1341 0.2705 -0.1641 100 N3 2pz 0.0571 -0.0235 -0.0385 -0.0724 -0.0565 -0.0831 -0.0983 0.1643 0.3389 -0.0799 101 N3 2pz 0.3517 0.5183 0.0038 -0.2859 0.2138 0.2317 0.3230 -0.3792 -0.6563 0.2472 102 N45 1s -0.0138 0.0433 0.0211 -0.0303 -0.0034 -0.0205 0.0767 -0.0889 -0.0184 -0.0408 103 N45 2px 0.0365 0.0272 0.0882 -0.0430 -0.0085 0.1297 -0.3155 0.0196 0.1199 0.0954 104 N45 2px 0.8337 -0.0460 -0.2337 -0.1612 -0.2027 0.1748 0.3581 -0.7285 -0.1892 -0.5210 105 N45 2py -0.0213 0.0546 0.1723 0.0225 0.0079 0.2642 -0.5375 0.4933 0.0968 0.2590 106 N45 2py -0.4949 -0.0864 -0.0937 0.2757 -0.3625 1.3598 0.6827 -0.5428 -0.4947 -0.6826 107 N45 2pz 0.0010 -0.0826 -0.1027 0.0086 -0.0165 -0.0222 0.2960 -0.3215 -0.1161 -0.1925 108 N45 2pz -0.0435 0.0366 0.5868 0.3304 -0.0517 1.0026 -0.6747 0.6714 0.0399 0.0403 109 N6 1s 0.0183 -0.0401 0.0114 0.0275 0.0038 0.0027 0.0421 0.0825 -0.0342 -0.0180 110 N6 2px -0.0489 0.0175 -0.0896 -0.0261 -0.0143 -0.0802 0.3374 0.4048 -0.2167 -0.1196 111 N6 2px -0.3467 -0.4783 0.1404 -0.0546 0.1504 -0.3456 -0.4165 -0.7365 0.3926 0.4383 112 N6 2pz 0.0095 0.0882 -0.0514 -0.0341 -0.0099 -0.0312 0.1568 0.2992 -0.0866 -0.1033 113 N6 2pz 0.4151 0.2650 0.2136 -0.3455 -0.0895 0.2199 -0.3987 -0.6593 0.1413 -0.0199 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8316 0.8917 0.9925 1.0983 1.1526 1.1742 1.2118 1.2155 1.2453 1.2725 1 FE1 1s -0.0001 -0.0013 0.0019 -0.0020 0.0154 -0.0015 -0.0109 -0.0404 0.0013 0.0233 2 FE1 1s 0.0562 0.0286 0.0115 -0.0061 0.0380 -0.0015 -0.0247 -0.1005 0.0000 0.0553 3 FE1 1s -0.2510 -0.1465 -0.0251 -0.0002 0.0487 -0.0087 -0.0393 -0.1025 0.0178 0.0741 4 FE1 1s 1.4362 1.1835 0.1561 0.0348 -1.0009 -0.1767 0.3493 0.8877 -0.0347 -0.1819 5 FE1 1s -3.2183 -3.9535 -0.4707 0.0176 -0.6606 0.0513 0.1277 1.9455 0.1873 -1.7648 6 FE1 1s 0.1082 0.0437 -0.0072 -0.0205 0.1614 -0.1183 -0.0290 -0.1733 -0.0370 -0.1608 7 FE1 2px 0.0017 -0.0120 -0.0011 0.0030 0.0017 -0.0009 0.0054 -0.0018 -0.0001 -0.0044 8 FE1 2px 0.0130 -0.0904 -0.0082 0.0230 0.0128 -0.0068 0.0408 -0.0136 -0.0009 -0.0334 9 FE1 2px 0.0061 0.0425 0.0012 -0.0106 -0.0030 -0.0079 -0.0254 0.0124 0.0044 0.0281 10 FE1 2px -0.1535 0.1189 0.2085 0.1336 -0.1070 0.2452 -0.1764 -0.0693 0.1610 0.0117 11 FE1 2px -0.0941 0.4314 -0.1316 -0.0253 0.0701 -0.2174 0.1999 0.0995 -0.2660 -0.0237 12 FE1 2pz 0.0159 0.0111 0.0021 0.0000 -0.0013 0.0037 0.0021 0.0039 -0.0020 -0.0012 13 FE1 2pz 0.1189 0.0832 0.0159 -0.0001 -0.0099 0.0281 0.0160 0.0290 -0.0151 -0.0088 14 FE1 2pz 0.0001 -0.0253 -0.0062 0.0019 -0.0127 -0.0095 0.0090 0.0505 0.0065 -0.0376 15 FE1 2pz -0.7587 -0.4437 -0.0671 -0.0504 0.7865 -0.0858 -0.4022 -1.4103 0.0641 0.6993 16 FE1 2pz -0.1192 0.2913 0.0424 0.0304 0.0097 0.1826 -0.0601 -0.2669 -0.0573 0.3589 17 FE1 3d0 0.1903 0.0089 0.0027 -0.0062 0.0077 -0.0704 -0.0932 -0.3506 0.0022 0.1674 18 FE1 3d0 -0.3077 -0.0236 -0.0054 0.0171 -0.1171 0.1354 0.2326 0.8703 -0.0066 -0.4271 19 FE1 3d0 1.5175 1.0089 0.1668 0.0330 0.0643 0.3387 -0.0620 -0.4300 -0.1739 0.3705 20 FE1 3d1+ 0.0588 -0.0361 0.3061 -0.0514 -0.1165 0.2868 -0.0612 -0.0513 -0.1244 0.0061 21 FE1 3d1+ -0.0991 -0.0347 -0.6309 0.0772 0.2572 -0.6329 0.0946 0.1168 0.2863 0.0269 22 FE1 3d1+ 0.1328 0.3747 0.7785 -0.2563 0.0207 -0.0439 0.2314 0.0427 0.0303 0.2672 23 FE1 3d2+ 0.0341 -0.1228 0.4148 -0.2237 0.0967 -0.2360 0.0378 0.0598 0.1288 0.0647 24 FE1 3d2+ -0.0804 0.3154 -0.8722 0.5068 -0.2130 0.5202 -0.0634 -0.1284 -0.3276 -0.1977 25 FE1 3d2+ 0.2086 -0.2457 1.1616 -0.6255 0.1212 -0.3053 0.1110 0.0744 0.5159 0.5344 26 FE1 4f0 0.0034 0.0015 0.0003 0.0002 -0.0024 0.0005 0.0020 0.0065 -0.0002 -0.0025 27 FE1 4f1+ 0.0012 -0.0009 0.0006 0.0012 0.0006 -0.0012 0.0002 0.0000 -0.0006 0.0005 28 FE1 4f2+ 0.0003 -0.0014 0.0018 0.0010 -0.0008 0.0022 0.0015 -0.0011 -0.0009 -0.0011 29 FE1 4f3+ -0.0001 0.0005 -0.0002 0.0000 0.0003 -0.0012 -0.0005 -0.0030 0.0004 0.0029 30 FE2 1s 0.0148 0.0143 0.0035 0.0014 -0.0099 0.0096 0.0166 0.0546 -0.0013 -0.0218 31 FE2 1s 0.0302 0.0249 0.0087 0.0038 -0.0259 0.0283 0.0481 0.1609 0.0029 -0.0481 32 FE2 1s 0.0731 0.0873 0.0095 0.0017 -0.0151 0.0126 0.0185 0.0486 -0.0338 -0.0989 33 FE2 1s -1.0089 -0.7492 -0.1299 -0.0274 -0.4140 -0.5974 -0.2147 -0.7252 0.2266 0.6068 34 FE2 1s 3.0592 3.7455 0.4758 0.0068 0.2110 -0.1599 -0.1940 -2.1731 -0.3166 1.6172 35 FE2 1s -0.1163 -0.0286 0.0011 0.0132 0.0493 0.1783 0.0387 0.2335 0.0798 0.2004 36 FE2 2px 0.0015 -0.0071 0.0058 0.0046 0.0004 0.0011 0.0071 -0.0012 -0.0044 -0.0037 37 FE2 2px 0.0114 -0.0543 0.0444 0.0356 0.0028 0.0085 0.0550 -0.0095 -0.0340 -0.0283 38 FE2 2px -0.0088 0.0404 -0.0233 -0.0549 -0.0075 0.0025 -0.0484 0.0037 0.0399 0.0175 39 FE2 2px 0.0952 -0.0606 -0.1078 0.5619 -0.0047 0.0536 -0.0347 -0.0294 0.1321 0.0202 40 FE2 2px -0.1709 0.2285 -0.1504 -0.2995 0.0053 -0.0467 -0.1796 0.1168 -0.4817 0.1090 41 FE2 2pz 0.0102 0.0055 0.0006 0.0002 -0.0032 -0.0004 0.0005 0.0013 0.0002 0.0011 42 FE2 2pz 0.0774 0.0420 0.0049 0.0012 -0.0247 -0.0030 0.0037 0.0099 0.0017 0.0089 43 FE2 2pz -0.0455 -0.0131 -0.0018 0.0012 -0.0073 0.0108 0.0210 0.0731 -0.0086 -0.0604 44 FE2 2pz -0.6660 -0.3974 -0.0614 -0.0351 0.0932 -0.4752 -0.4035 -1.4875 0.1268 0.8794 45 FE2 2pz 0.3724 0.4998 0.0589 0.0040 0.0706 0.0907 0.0201 -0.0529 0.1696 0.7108 46 FE2 3d0 0.1218 -0.0121 0.0045 0.0086 -0.1410 0.0070 0.0622 0.2175 -0.0157 -0.1291 47 FE2 3d0 -0.2657 0.0447 -0.0095 -0.0236 0.3318 -0.0663 -0.1908 -0.6909 0.0402 0.4051 48 FE2 3d0 -0.9371 -1.3758 -0.1615 -0.0093 0.1010 -0.0329 -0.1074 -0.0179 -0.0826 -0.7435 49 FE2 3d1+ -0.1591 0.1876 -0.0461 -0.3904 -0.0689 0.1234 -0.0204 -0.0408 0.0944 0.0396 50 FE2 3d1+ 0.3365 -0.3925 0.0779 0.9701 0.1669 -0.2969 0.0392 0.1109 -0.2724 -0.0993 51 FE2 3d1+ -0.3358 0.7045 0.3210 -0.2602 -0.0319 0.0495 0.5538 -0.1393 0.2942 0.3088 52 FE2 3d2+ 0.2587 -0.2812 -0.2268 -0.2376 -0.0230 0.0337 -0.0940 0.0044 0.0553 -0.0076 53 FE2 3d2+ -0.6140 0.7343 0.5320 0.5801 0.0586 -0.0890 0.2416 0.0003 -0.1917 0.0271 54 FE2 3d2+ 0.7421 -1.4376 -0.5106 -0.1388 -0.0347 0.0728 -0.8399 0.1021 0.0225 -0.0773 55 FE2 4f0 0.0003 0.0018 0.0004 0.0006 -0.0022 0.0011 0.0028 0.0081 -0.0001 -0.0036 56 FE2 4f1+ 0.0002 0.0008 0.0017 -0.0036 -0.0011 0.0022 0.0002 -0.0008 -0.0015 0.0026 57 FE2 4f2+ -0.0008 0.0019 -0.0015 -0.0037 0.0001 -0.0012 -0.0031 0.0011 0.0004 0.0007 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0005 0.0016 0.0044 0.0003 -0.0026 59 H1 1s -0.0180 0.1075 0.0866 0.3140 -0.7909 0.0107 -0.3007 -0.1852 0.7152 0.2291 60 H1 1s -0.1299 0.0858 -0.3315 -0.8994 1.4830 -0.1842 0.6227 0.4031 -1.5406 -0.5465 61 H23 1s -0.0780 -0.1516 -0.0732 -0.2696 -1.1263 -0.8875 0.3367 0.0583 -0.6929 -0.0533 62 H23 1s 0.1682 -0.1576 0.3105 0.8303 1.9546 1.8863 -0.7046 -0.2279 1.3689 -0.0073 63 O1 1s 0.0065 0.0147 0.0289 0.1312 -0.0266 0.0564 -0.0131 -0.0270 0.0156 0.0011 64 O1 1s -0.0774 0.1118 -0.0105 0.0337 -0.2214 -0.0250 -0.0563 -0.0686 0.2588 -0.0186 65 O1 2px 0.0367 -0.0050 0.0550 0.0122 0.2349 0.0717 0.0220 0.0729 -0.2979 -0.0484 66 O1 2px 0.0354 0.0055 0.0867 0.4111 -0.2236 0.0947 0.0222 -0.1087 0.1269 0.0155 67 O1 2px 0.1131 -0.0747 0.2364 0.8462 -0.9051 0.3313 -0.3583 -0.3951 1.0457 0.2040 68 O1 2pz -0.0209 0.0026 0.0862 0.0656 0.0248 -0.0809 0.0876 0.1200 0.0210 -0.2107 69 O1 2pz -0.1243 -0.1216 -0.0231 0.1922 0.1448 -0.2052 -0.0716 -0.1896 -0.0014 0.4527 70 O1 2pz 1.5924 0.8529 -0.4629 0.1170 -0.0291 0.2020 -0.3596 -0.5141 -0.2156 -0.2228 71 O1 3d0 -0.0040 0.0190 -0.0204 0.0046 0.0393 0.0003 0.0195 0.0045 -0.0766 -0.0248 72 O1 3d1+ -0.0190 -0.0148 0.0113 0.0472 0.0389 -0.0765 0.0107 -0.0198 0.0161 0.0254 73 O1 3d2+ -0.0050 0.0138 0.0236 0.0612 -0.1115 0.0113 -0.0532 -0.0198 0.0883 0.0304 74 O23 1s 0.0166 0.0041 -0.0287 -0.1304 0.0162 -0.0820 0.0129 0.0197 -0.0075 0.0223 75 O23 1s -0.1554 -0.1695 0.0036 -0.0155 -0.3434 -0.2335 0.0579 -0.0017 -0.2904 0.0170 76 O23 2px -0.1089 0.0432 -0.1394 0.0952 -0.1756 -0.1930 -0.0287 0.0250 -0.0548 0.0404 77 O23 2px 0.0529 -0.0026 0.1994 0.0427 0.1060 0.2328 -0.0151 -0.0110 -0.0766 -0.1008 78 O23 2px 0.5875 -1.4392 0.6192 0.2451 0.4942 0.7357 -0.4902 -0.1598 1.1644 0.3568 79 O23 2py 0.0956 -0.0948 0.1426 -0.0238 -0.3565 -0.1960 0.0301 -0.0225 -0.2539 0.0719 80 O23 2py -0.1622 0.0059 -0.0140 0.4414 0.2177 0.3405 0.0607 -0.0270 0.0626 -0.1867 81 O23 2py -0.4289 0.7628 -0.1001 0.7786 0.9291 0.9537 -0.1324 -0.0706 0.5796 -0.1196 82 O23 2pz 0.0328 -0.0072 -0.0804 -0.0649 -0.0831 0.1265 -0.0040 0.2141 -0.0948 -0.2279 83 O23 2pz -0.3014 -0.1763 -0.0226 -0.1964 0.0345 0.1502 -0.1601 -0.5779 0.1794 0.5105 84 O23 2pz 2.7805 3.6784 1.0364 -0.1216 0.2069 -0.3061 0.4498 -0.8536 -0.2634 1.0029 85 O23 3d2- -0.0013 -0.0465 0.0130 -0.0492 -0.1294 -0.1152 0.0470 0.0184 -0.0848 -0.0106 86 O23 3d1- 0.0353 -0.0032 -0.0284 0.0553 0.0104 -0.0432 0.0283 0.0734 0.0028 -0.0420 87 O23 3d0 0.0451 -0.0226 0.0189 -0.0061 0.0545 0.0422 -0.0289 -0.0242 0.0694 0.0138 88 O23 3d1+ -0.0097 0.0280 0.0823 0.0026 0.0055 -0.0250 0.0275 0.0442 0.0077 -0.0158 89 O23 3d2+ 0.0639 -0.0455 0.0674 0.0245 0.0785 0.0593 -0.0431 0.0015 0.0274 0.0086 90 N12 1s 0.0783 0.0117 0.0111 -0.0020 -0.0050 0.0110 -0.0006 0.0010 0.0053 0.0029 91 N12 2px -0.2964 -0.1066 -0.1803 0.0655 0.1188 -0.2504 -0.2850 0.0437 0.0606 0.0990 92 N12 2px 0.4128 0.1549 -0.2100 0.1022 0.0600 0.1119 0.1228 -0.1787 -0.1405 -0.0786 93 N12 2py -0.5044 -0.1142 0.0690 -0.0890 0.0709 -0.0910 0.2075 -0.2381 -0.0860 -0.0958 94 N12 2py 0.8532 0.3982 0.4241 -0.1358 0.1558 0.0136 -0.1333 -0.1244 0.2866 0.4069 95 N12 2pz -0.2849 -0.0495 -0.1161 0.0172 -0.0714 -0.0829 -0.0090 0.3391 0.1154 0.0220 96 N12 2pz 0.4819 0.0908 -0.0353 0.0104 -0.0134 -0.1200 -0.0210 -0.1560 0.0382 -0.1653 97 N3 1s 0.0355 0.0677 -0.0024 0.0006 0.0068 -0.0194 0.0087 0.0096 -0.0039 -0.0045 98 N3 2px 0.1649 0.2561 0.0979 -0.0173 -0.1244 0.2095 0.1036 0.0296 -0.2264 -0.0988 99 N3 2px -0.3392 -0.4355 0.0971 -0.0817 0.0416 -0.2946 -0.0063 0.1573 0.3545 0.0553 100 N3 2pz -0.2513 -0.4108 0.0637 0.0387 -0.1921 0.4048 -0.0334 -0.0802 -0.1621 -0.0461 101 N3 2pz 0.3923 0.7353 0.0969 -0.0885 0.1344 -0.4514 0.1671 0.1390 0.0573 0.0259 102 N45 1s -0.0174 -0.0528 0.0076 0.0167 0.0065 0.0007 0.0019 -0.0059 0.0182 0.0050 103 N45 2px 0.0252 0.1742 0.0093 -0.0480 -0.0054 -0.0377 -0.7074 0.4704 -0.5238 0.6915 104 N45 2px -0.3509 -0.0423 0.0686 -0.0704 0.0249 0.1090 0.8378 -0.2739 0.5631 -0.7501 105 N45 2py 0.1460 0.1695 -0.1725 -0.2244 -0.0874 0.2287 0.7001 0.1120 0.3003 0.2792 106 N45 2py -0.1333 -1.0179 -0.1540 0.1281 0.0810 0.0192 -0.7227 0.1788 -0.0905 -0.4998 107 N45 2pz -0.0417 -0.2622 -0.0019 0.2198 0.0403 0.2152 0.4778 0.4602 0.1476 0.8577 108 N45 2pz 0.1310 0.0434 -0.0762 -0.1055 0.0497 -0.1883 -0.4886 -0.4189 -0.4202 -1.1185 109 N6 1s -0.0244 0.0111 -0.0125 -0.0172 0.0017 0.0005 -0.0080 0.0033 -0.0097 0.0082 110 N6 2px -0.1266 0.0323 -0.1741 -0.2309 -0.0101 0.0187 0.1367 -0.1937 -0.2141 0.2180 111 N6 2px 0.3772 -0.0319 0.0124 0.0823 -0.0637 0.0185 -0.1681 -0.0605 0.3287 -0.1276 112 N6 2pz -0.1038 0.0582 -0.0148 -0.2124 0.0036 0.0710 -0.3413 0.3184 0.2632 -0.1706 113 N6 2pz 0.0973 -0.0002 0.0912 0.0991 0.0173 -0.0279 0.3459 -0.3480 -0.0993 0.0107 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2776 1.2945 1.3205 1.3255 1.3772 1.4156 1.4455 1.4566 1.6331 2.1116 1 FE1 1s -0.0284 -0.0038 0.0039 -0.0047 -0.0068 -0.0003 -0.0012 0.0006 0.0238 -0.0337 2 FE1 1s -0.0725 -0.0064 -0.0031 0.0040 -0.0259 -0.0041 -0.0323 0.0080 0.0218 -0.1418 3 FE1 1s -0.0663 -0.0247 0.0701 -0.0865 0.0233 0.0178 0.1525 -0.0332 0.2655 0.1545 4 FE1 1s 0.0822 0.0911 -0.4134 0.4793 -0.0684 -0.0513 -0.8616 0.1749 -1.6103 -0.5876 5 FE1 1s 2.0315 0.3564 -0.1712 0.4149 0.5829 0.2550 4.7286 -1.0036 0.0698 -3.1463 6 FE1 1s 0.2235 0.0414 -0.1858 0.2018 0.0617 0.0104 0.1908 -0.0384 0.1107 -0.3701 7 FE1 2px -0.0008 0.0005 -0.0063 -0.0035 0.0073 0.0370 -0.0045 0.0013 0.0004 -0.0004 8 FE1 2px -0.0060 0.0035 -0.0482 -0.0270 0.0558 0.2846 -0.0350 0.0092 0.0034 -0.0034 9 FE1 2px 0.0043 0.0142 0.0610 0.0339 -0.0295 -0.2444 0.0402 0.0428 -0.0032 0.0042 10 FE1 2px 0.1072 -0.0757 -0.2602 -0.1243 -0.1094 0.4289 -0.2837 -1.1548 0.0173 -0.0113 11 FE1 2px -0.1580 -0.3966 0.1888 0.1044 -0.2677 0.1097 0.0107 0.1903 -0.0098 0.0024 12 FE1 2pz -0.0009 0.0004 0.0018 -0.0020 -0.0041 0.0017 0.0167 -0.0025 0.0165 -0.0109 13 FE1 2pz -0.0073 0.0032 0.0138 -0.0156 -0.0313 0.0128 0.1289 -0.0196 0.1282 -0.0863 14 FE1 2pz 0.0534 0.0078 -0.0281 0.0338 0.0283 -0.0087 -0.0831 0.0119 -0.1984 0.0729 15 FE1 2pz -0.7034 -0.1625 0.2553 -0.3459 -0.0066 0.0434 0.2920 -0.0620 1.0468 0.9308 16 FE1 2pz -0.4347 -0.1214 0.4945 -0.5694 -0.1688 -0.0566 -0.9197 0.1904 -0.1566 1.0762 17 FE1 3d0 -0.1893 -0.0375 0.0695 -0.0821 -0.0306 -0.0196 -0.2108 0.0423 0.0917 0.0275 18 FE1 3d0 0.4785 0.0975 -0.1696 0.2057 0.0707 0.0463 0.5392 -0.1075 -0.1895 -0.1627 19 FE1 3d0 -0.5194 -0.1308 0.5993 -0.6857 -0.2827 -0.0278 -0.8609 0.1911 -0.9008 -0.2403 20 FE1 3d1+ 0.0269 -0.2044 -0.1505 -0.0641 0.2166 0.0670 -0.0233 0.0074 0.0038 0.0000 21 FE1 3d1+ -0.0341 0.4986 0.4224 0.2305 -0.4106 -0.4605 0.1205 0.1222 -0.0105 0.0009 22 FE1 3d1+ 0.3171 -0.6754 0.1241 -0.1019 0.3609 0.1025 0.0552 0.7041 -0.0070 0.0128 23 FE1 3d2+ 0.0740 0.0380 0.0149 -0.0642 -0.1348 -0.0196 0.0179 0.0535 -0.0033 0.0001 24 FE1 3d2+ -0.2159 -0.1228 -0.0536 0.1267 0.2669 0.2511 -0.0881 -0.2324 0.0089 -0.0007 25 FE1 3d2+ 0.6765 -0.6471 0.3751 0.1438 -0.1383 -0.3444 -0.0300 -0.2465 -0.0030 0.0027 26 FE1 4f0 0.0027 0.0002 -0.0008 0.0005 0.0001 0.0016 0.0135 -0.0024 0.0076 -0.0081 27 FE1 4f1+ -0.0005 -0.0005 0.0030 0.0039 -0.0025 -0.0128 0.0014 -0.0013 0.0000 0.0002 28 FE1 4f2+ -0.0008 0.0007 0.0030 0.0030 0.0013 0.0111 -0.0034 -0.0098 0.0004 -0.0001 29 FE1 4f3+ -0.0031 -0.0001 -0.0002 -0.0005 0.0010 0.0011 0.0088 -0.0018 0.0064 -0.0039 30 FE2 1s 0.0240 0.0062 -0.0136 0.0157 -0.0020 -0.0007 -0.0024 0.0019 0.0359 -0.1617 31 FE2 1s 0.0540 0.0162 -0.0441 0.0494 -0.0021 0.0016 0.0141 0.0008 0.0729 -0.6299 32 FE2 1s 0.1037 0.0162 0.0063 0.0005 -0.0227 -0.0203 -0.1180 0.0284 0.2209 0.4731 33 FE2 1s -0.6198 -0.0991 -0.2172 0.2022 0.2541 0.1037 0.6170 -0.1745 -1.6360 0.1002 34 FE2 1s -1.8482 -0.3742 0.4974 -0.7663 -0.6517 -0.2660 -4.6724 1.0053 0.0928 3.6500 35 FE2 1s -0.2578 -0.0379 0.1077 -0.1205 -0.0363 -0.0101 -0.1940 0.0361 0.0541 0.2634 36 FE2 2px -0.0041 0.0053 -0.0063 -0.0063 0.0042 0.0468 -0.0055 0.0038 0.0011 0.0019 37 FE2 2px -0.0313 0.0409 -0.0490 -0.0489 0.0328 0.3652 -0.0425 0.0300 0.0087 0.0154 38 FE2 2px 0.0254 -0.0488 0.0609 0.0622 -0.0335 -0.3566 0.0321 -0.0831 -0.0086 -0.0190 39 FE2 2px 0.0897 0.1615 -0.1722 -0.1816 0.1101 0.5311 0.1761 1.2237 -0.0082 0.0164 40 FE2 2px -0.0974 0.1096 0.0665 0.0997 0.1298 0.1805 -0.0614 -0.1213 0.0104 0.0099 41 FE2 2pz -0.0014 -0.0002 0.0002 -0.0004 0.0013 0.0024 0.0191 -0.0042 -0.0274 0.1237 42 FE2 2pz -0.0113 -0.0017 0.0012 -0.0033 0.0101 0.0185 0.1496 -0.0326 -0.2159 0.9931 43 FE2 2pz 0.0659 0.0124 -0.0151 0.0211 -0.0093 -0.0167 -0.1152 0.0274 0.3031 -1.2503 44 FE2 2pz -0.8639 -0.1858 0.1110 -0.2031 0.1221 0.0700 0.2126 -0.0775 -1.1669 1.6252 45 FE2 2pz -0.8427 -0.1171 -0.0003 -0.0484 -0.0827 -0.0430 -0.9565 0.1901 0.0720 0.9486 46 FE2 3d0 0.1400 0.0251 -0.0249 0.0319 0.0082 0.0133 0.1675 -0.0306 0.0542 -0.0082 47 FE2 3d0 -0.4404 -0.0817 0.0806 -0.1055 -0.0258 -0.0378 -0.5098 0.0931 -0.1164 0.0619 48 FE2 3d0 0.9306 0.1241 0.0426 0.0187 0.1324 0.0058 0.8776 -0.1769 -1.0162 0.1887 49 FE2 3d1+ 0.0677 -0.0221 0.0385 0.0441 0.0131 -0.0364 0.0042 -0.0001 -0.0007 -0.0005 50 FE2 3d1+ -0.1810 0.1305 -0.1799 -0.1951 -0.0120 0.3793 -0.0094 0.1899 0.0034 0.0022 51 FE2 3d1+ 0.3350 -0.3670 -0.0428 -0.2245 0.2014 0.0330 0.0505 0.7037 -0.0120 0.0175 52 FE2 3d2+ 0.0233 0.0411 -0.0351 -0.0124 -0.0588 -0.0149 0.0062 -0.0367 -0.0012 -0.0026 53 FE2 3d2+ -0.0738 -0.0773 0.0734 -0.0017 0.2006 0.2303 -0.0212 0.2328 0.0041 0.0087 54 FE2 3d2+ -0.0323 0.6057 0.2246 0.4658 -0.3144 -0.4153 0.2290 0.2093 0.0035 -0.0121 55 FE2 4f0 0.0040 0.0005 -0.0008 0.0009 0.0013 0.0017 0.0159 -0.0032 -0.0105 0.0015 56 FE2 4f1+ 0.0017 -0.0024 0.0029 0.0033 0.0021 -0.0146 0.0012 -0.0010 -0.0001 0.0001 57 FE2 4f2+ 0.0013 -0.0014 -0.0039 -0.0035 -0.0035 -0.0130 -0.0009 -0.0134 -0.0001 -0.0006 58 FE2 4f3+ 0.0022 0.0004 -0.0016 0.0021 -0.0007 -0.0015 -0.0107 0.0022 0.0085 -0.0112 59 H1 1s 0.2815 0.1950 0.0327 0.1156 -0.1576 -0.2570 0.0349 -0.0263 0.2916 0.0478 60 H1 1s -0.6279 -0.4796 0.3780 -0.1217 0.3361 -0.6809 0.1138 -0.0198 1.0434 0.1326 61 H23 1s -0.4807 -0.2316 -0.1159 -0.0421 0.1847 0.2607 -0.0812 0.0377 0.5889 0.0957 62 H23 1s 1.2211 0.5520 0.1075 -0.3773 -0.5927 0.6301 0.1795 0.0126 2.0884 0.2440 63 O1 1s 0.0050 -0.0106 -0.1139 -0.0598 0.0421 0.0641 -0.0444 -0.0087 -0.2858 -0.2724 64 O1 1s 0.0710 0.1079 -0.0057 -0.0580 -0.0284 0.1809 -0.0656 -0.0092 -0.1941 -0.4943 65 O1 2px -0.0527 -0.1837 0.1052 0.0466 0.1038 -0.7165 0.0984 -0.0498 0.5231 0.0738 66 O1 2px -0.0336 0.1317 -0.4506 -0.2114 0.0339 1.5776 -0.2417 0.1069 -1.6134 -0.1248 67 O1 2px 0.4852 0.3374 -0.2651 -0.1136 -0.0964 0.1162 -0.0379 -0.0307 -0.7911 -0.0483 68 O1 2pz 0.1238 -0.0724 -0.0527 0.0949 -0.2236 -0.0324 -0.6583 -0.6727 0.0132 0.0413 69 O1 2pz -0.3232 0.2674 0.2129 -0.2307 0.2751 0.0506 1.1653 1.3552 -0.0302 -0.0154 70 O1 2pz -0.6751 0.1094 -0.1503 0.1764 -0.4787 -0.0427 -1.5439 -0.1732 0.0724 0.3326 71 O1 3d0 -0.0352 -0.0275 0.0131 -0.0033 0.0318 0.0573 -0.0172 0.0035 -0.0066 -0.2443 72 O1 3d1+ -0.0263 0.0270 0.0285 -0.0105 -0.0233 -0.0126 0.0690 0.1134 0.0055 -0.1485 73 O1 3d2+ 0.0419 0.0102 0.0124 0.0278 -0.0048 -0.0749 0.0097 -0.0073 0.0566 -0.1169 74 O23 1s -0.0231 0.0071 0.0805 0.1001 -0.0084 -0.0600 -0.0439 0.0177 -0.5634 -0.5406 75 O23 1s -0.0627 -0.1233 0.0406 0.0243 0.0538 -0.1798 -0.0650 0.0309 -0.3699 -0.9721 76 O23 2px -0.0578 -0.0895 -0.8466 -0.6800 -0.0614 -0.6306 0.0234 -0.0137 -0.5343 -0.0716 77 O23 2px 0.0444 0.0201 1.2506 0.9541 0.1650 1.0668 -0.0386 0.0300 1.6398 0.1216 78 O23 2px 0.9124 0.3444 -0.4129 -0.1389 -0.4676 -0.8449 0.2483 -0.0821 0.7801 0.0193 79 O23 2py -0.1715 -0.1788 0.4830 0.5836 0.2554 -0.4517 -0.0140 -0.0525 -0.9068 -0.1236 80 O23 2py 0.1782 0.1579 -0.9529 -1.1154 -0.2862 1.1664 -0.0195 0.1243 2.8085 0.2108 81 O23 2py 0.2128 0.2393 -0.0661 -0.0467 0.0791 0.5914 -0.0055 -0.0018 1.3733 0.0692 82 O23 2pz 0.3176 0.1848 -0.1100 0.1624 0.0989 -0.1761 -0.8600 0.9938 0.0167 0.0851 83 O23 2pz -0.6823 -0.5070 0.1886 -0.3414 -0.0667 0.3054 1.4188 -1.9125 -0.0320 -0.0490 84 O23 2pz -0.3056 -0.2714 0.1160 -0.2977 -0.1738 -0.2446 -3.0587 1.1837 0.1297 0.6836 85 O23 3d2- -0.0533 -0.0242 -0.0702 -0.0586 0.0050 0.0691 -0.0134 0.0132 0.0967 -0.1922 86 O23 3d1- 0.0292 0.0476 0.0128 0.0202 -0.0328 -0.0254 -0.0421 0.1406 -0.0195 0.2514 87 O23 3d0 0.0462 0.0269 0.0073 -0.0183 -0.0367 -0.0596 -0.0018 0.0008 -0.0175 -0.4764 88 O23 3d1+ 0.0274 0.0071 0.0040 0.0002 -0.0326 -0.0198 -0.0296 0.0380 -0.0116 0.1341 89 O23 3d2+ 0.0331 -0.0141 -0.0721 -0.0679 -0.0061 -0.0318 0.0037 0.0049 -0.0556 0.1170 90 N12 1s 0.0085 0.0102 -0.0052 0.0192 0.0123 -0.0109 -0.0002 -0.0073 -0.0103 -0.0006 91 N12 2px 0.2135 -0.9644 -0.2024 0.3606 -0.5045 0.1439 0.0788 0.2321 0.0570 0.0094 92 N12 2px -0.4434 1.1271 0.1003 -0.4161 0.4973 -0.2090 -0.1262 -0.0242 -0.1602 0.0172 93 N12 2py -0.2025 0.6426 -0.3690 0.3123 -0.0761 -0.0740 0.0417 -0.0602 0.1097 0.0145 94 N12 2py 0.1794 -0.6306 0.5379 -0.2343 -0.0268 -0.0337 -0.2491 -0.0987 -0.2921 0.0372 95 N12 2pz 0.0454 -0.1139 0.7323 -0.8448 0.1110 -0.0025 -0.1763 0.0013 -0.0368 0.0066 96 N12 2pz 0.0968 0.3588 -1.0205 1.0460 -0.1453 -0.0804 -0.0278 -0.1662 0.2906 0.0937 97 N3 1s -0.0039 -0.0084 -0.0127 -0.0016 -0.0030 0.0124 -0.0007 0.0063 -0.0041 -0.0001 98 N3 2px -0.2036 0.0660 0.1211 -0.0961 -0.7294 -0.0096 0.0711 0.1111 -0.0900 -0.0113 99 N3 2px 0.3578 0.1023 0.0004 0.1640 0.5516 -0.1325 0.0532 -0.1943 0.1864 -0.0181 100 N3 2pz -0.0801 0.0301 0.1176 -0.0487 -0.2423 -0.0372 -0.0037 0.0284 -0.0115 0.0009 101 N3 2pz 0.1474 -0.2029 -0.2181 0.2751 0.3396 0.0765 -0.0656 0.1917 0.1410 0.0557 102 N45 1s -0.0090 -0.0030 0.0080 0.0108 -0.0003 -0.0126 0.0035 0.0034 -0.0129 -0.0022 103 N45 2px 0.1293 0.3621 -0.0544 0.0610 -0.0680 0.1055 -0.0553 -0.1390 0.0712 -0.0647 104 N45 2px 0.0449 -0.5831 -0.0617 -0.1606 0.1337 -0.1358 0.0909 -0.0738 -0.1910 -0.0844 105 N45 2py -0.1462 -0.1963 -0.1136 -0.0044 0.0094 -0.0108 -0.0323 0.0448 0.1135 -0.1122 106 N45 2py 0.3628 0.4281 0.2094 0.2692 -0.0571 -0.1284 0.3148 0.0853 -0.3092 -0.1518 107 N45 2pz -0.2691 -0.0390 -0.0981 0.1587 -0.0244 -0.0257 -0.1553 0.0005 0.0102 0.0842 108 N45 2pz 0.5611 0.1578 0.1779 -0.0664 -0.0181 0.0094 -0.0157 -0.1535 -0.2408 -0.0521 109 N6 1s -0.0078 0.0023 -0.0092 -0.0075 0.0029 0.0120 -0.0032 -0.0041 -0.0055 -0.0006 110 N6 2px 0.3903 0.0398 -0.0132 -0.0857 -0.0336 0.0355 -0.0062 -0.0380 -0.0678 0.0673 111 N6 2px -0.4408 -0.0299 0.0997 0.1401 -0.0288 -0.1577 -0.0505 0.1083 0.1762 0.0764 112 N6 2pz -0.5744 -0.0212 -0.0968 0.0504 0.0593 0.0181 -0.0617 0.0257 0.0079 0.0416 113 N6 2pz 0.8059 -0.0211 0.0450 -0.1484 -0.0606 -0.0661 0.0179 0.1935 -0.1328 -0.0215 Orbital 81 82 83 Energy 2.2018 2.2426 2.2560 1 FE1 1s 0.0011 0.0058 -0.1330 2 FE1 1s 0.0044 0.0209 -0.4827 3 FE1 1s -0.0037 -0.0100 0.2454 4 FE1 1s -0.0087 -0.0573 0.9249 5 FE1 1s 0.1073 -0.1678 4.0411 6 FE1 1s 0.0065 -0.0173 0.3701 7 FE1 2px -0.0418 -0.0125 0.0000 8 FE1 2px -0.3316 -0.0989 -0.0001 9 FE1 2px 0.4131 0.1136 -0.0004 10 FE1 2px -1.0166 0.0040 0.0009 11 FE1 2px -0.2959 0.0004 -0.0002 12 FE1 2pz 0.0011 0.0052 -0.1028 13 FE1 2pz 0.0087 0.0409 -0.8166 14 FE1 2pz -0.0095 -0.0509 1.0272 15 FE1 2pz -0.0003 0.0995 -1.9955 16 FE1 2pz -0.0236 0.0529 -1.1757 17 FE1 3d0 -0.0012 -0.0004 -0.0056 18 FE1 3d0 0.0052 -0.0029 0.0974 19 FE1 3d0 -0.0172 -0.0261 0.3930 20 FE1 3d1+ -0.0521 -0.0455 -0.0026 21 FE1 3d1+ 0.2522 0.0824 0.0068 22 FE1 3d1+ 0.3269 -0.1739 -0.0130 23 FE1 3d2+ 0.0240 -0.0097 -0.0020 24 FE1 3d2+ -0.1192 0.0515 0.0067 25 FE1 3d2+ -0.1734 0.1143 0.0064 26 FE1 4f0 0.0002 0.0000 -0.0040 27 FE1 4f1+ 0.0120 -0.0036 -0.0005 28 FE1 4f2+ -0.0118 0.0088 0.0004 29 FE1 4f3+ 0.0001 0.0006 -0.0143 30 FE2 1s 0.0014 -0.0049 0.0665 31 FE2 1s 0.0060 -0.0190 0.2556 32 FE2 1s -0.0064 0.0129 -0.1703 33 FE2 1s 0.0150 0.0190 -0.3916 34 FE2 1s -0.1101 0.1776 -4.0399 35 FE2 1s -0.0062 0.0193 -0.4281 36 FE2 2px 0.1227 0.0057 0.0016 37 FE2 2px 0.9890 0.0464 0.0129 38 FE2 2px -1.2496 -0.0657 -0.0166 39 FE2 2px 1.3043 0.2282 0.0215 40 FE2 2px 0.3913 0.0773 0.0052 41 FE2 2pz -0.0017 0.0022 -0.0393 42 FE2 2pz -0.0136 0.0179 -0.3176 43 FE2 2pz 0.0169 -0.0248 0.4382 44 FE2 2pz -0.0069 0.0870 -1.5422 45 FE2 2pz -0.0253 0.0590 -1.3089 46 FE2 3d0 0.0009 -0.0015 0.0329 47 FE2 3d0 -0.0042 0.0080 -0.1849 48 FE2 3d0 0.0434 0.0381 -0.3211 49 FE2 3d1+ -0.0187 0.0313 0.0021 50 FE2 3d1+ 0.0501 -0.0387 -0.0038 51 FE2 3d1+ 0.3467 0.2036 0.0041 52 FE2 3d2+ -0.0541 -0.0198 -0.0011 53 FE2 3d2+ 0.1325 0.0835 0.0032 54 FE2 3d2+ 0.5158 0.2066 0.0280 55 FE2 4f0 -0.0001 -0.0002 0.0082 56 FE2 4f1+ -0.0016 -0.0059 -0.0004 57 FE2 4f2+ -0.0116 -0.0135 -0.0006 58 FE2 4f3+ -0.0002 -0.0002 0.0016 59 H1 1s 0.1080 0.0101 0.0195 60 H1 1s 0.2002 0.2829 -0.0151 61 H23 1s -0.1170 -0.0201 0.0297 62 H23 1s -0.2109 -0.2741 -0.0950 63 O1 1s -0.0771 -0.7818 -0.1823 64 O1 1s -0.2857 -1.1980 -0.3161 65 O1 2px 0.1575 -0.0312 0.0058 66 O1 2px -0.3886 -0.0060 0.0347 67 O1 2px -0.2028 -0.2525 0.0893 68 O1 2pz -0.0206 0.0035 -0.0146 69 O1 2pz 0.3105 0.0293 -0.0666 70 O1 2pz 0.6513 0.0918 -0.3118 71 O1 3d0 -0.2081 0.3847 -0.2532 72 O1 3d1+ -0.2516 -0.0483 0.2785 73 O1 3d2+ -0.0826 0.2881 -0.1328 74 O23 1s 0.0917 0.7917 -0.2150 75 O23 1s 0.3112 1.2136 -0.3912 76 O23 2px 0.0712 0.0006 -0.0037 77 O23 2px -0.1710 -0.0836 -0.0493 78 O23 2px -0.0962 0.0302 -0.1067 79 O23 2py 0.1515 -0.0307 -0.0050 80 O23 2py -0.3797 0.0276 -0.0839 81 O23 2py -0.1914 -0.2861 -0.2142 82 O23 2pz 0.0187 -0.0013 -0.0318 83 O23 2pz -0.3077 -0.0193 -0.1332 84 O23 2pz -0.7450 -0.0771 -0.6701 85 O23 3d2- 0.1357 0.2327 -0.2319 86 O23 3d1- 0.0651 0.0471 -0.4807 87 O23 3d0 0.2249 -0.3369 -0.5402 88 O23 3d1+ -0.6120 -0.0902 -0.2808 89 O23 3d2+ 0.0548 0.9223 0.2013 90 N12 1s 0.0013 -0.0005 -0.0023 91 N12 2px 0.0351 -0.0113 -0.0582 92 N12 2px -0.0139 0.0010 -0.0533 93 N12 2py -0.0182 0.0012 -0.1009 94 N12 2py 0.0041 0.0295 -0.0833 95 N12 2pz 0.0024 -0.0160 -0.0588 96 N12 2pz -0.0545 0.0684 0.0083 97 N3 1s -0.0011 0.0004 -0.0015 98 N3 2px 0.0006 -0.0130 0.0648 99 N3 2px 0.0060 0.0232 0.0469 100 N3 2pz -0.0008 0.0205 -0.0282 101 N3 2pz 0.0505 -0.0686 -0.0031 102 N45 1s -0.0002 -0.0014 0.0030 103 N45 2px 0.0102 -0.0174 0.0331 104 N45 2px -0.2377 -0.0389 0.0556 105 N45 2py 0.0439 -0.0045 0.0583 106 N45 2py 0.1637 0.0507 0.1217 107 N45 2pz -0.0423 0.0162 -0.0430 108 N45 2pz -0.0036 -0.0537 -0.0489 109 N6 1s 0.0009 0.0013 0.0013 110 N6 2px 0.0433 -0.0055 -0.0343 111 N6 2px -0.0022 0.0257 -0.0587 112 N6 2pz 0.0372 -0.0144 -0.0208 113 N6 2pz 0.0281 0.0693 -0.0239 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2618 -2.9762 -1.5359 -0.9139 -0.8376 -0.7866 -0.7711 -0.7365 -0.7158 -1.1276 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 0.0096 -0.0018 0.0056 -0.0002 -0.0001 2 FE1 2py -0.0006 0.7331 -0.0310 0.0391 -0.0110 0.0680 -0.0126 0.0398 -0.0014 -0.0009 3 FE1 2py 0.0000 0.3968 -0.0109 0.0168 -0.0103 0.0320 -0.0139 0.0478 -0.0015 -0.0020 4 FE1 2py -0.0043 0.0064 0.0156 -0.0048 0.0449 -0.0866 -0.0354 -0.0082 0.0033 0.0405 5 FE1 2py 0.0000 0.0004 -0.0018 -0.0109 -0.0364 -0.0578 0.1193 -0.2323 0.0065 -0.0063 6 FE1 3d2- -0.0001 0.0003 -0.0084 0.0135 0.0059 0.0256 0.0521 -0.0185 -0.0014 -0.0253 7 FE1 3d2- -0.0001 0.0006 -0.0061 0.0025 0.0043 0.0096 0.0478 -0.0297 -0.0006 -0.0130 8 FE1 3d2- 0.0036 -0.0006 -0.0057 0.0304 0.0719 0.0079 -0.0224 -0.0805 0.0037 0.0382 9 FE1 3d1- 0.0000 0.0000 -0.0128 0.0397 -0.0050 0.0306 0.0235 -0.0487 0.0011 0.0100 10 FE1 3d1- 0.0011 0.0010 -0.0104 0.0179 -0.0049 0.0146 0.0262 -0.0662 0.0016 0.0018 11 FE1 3d1- -0.0006 0.0001 0.0043 -0.0106 -0.0494 -0.0040 0.1407 -0.2032 0.0023 -0.0481 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 -0.0004 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0008 -0.0003 -0.0010 -0.0016 -0.0012 0.0001 -0.0001 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0002 15 FE2 2py -0.1127 -0.0001 -0.0048 0.0069 -0.0095 -0.0081 -0.0017 0.0004 0.0002 0.0023 16 FE2 2py -0.7495 -0.0010 -0.0339 0.0497 -0.0685 -0.0586 -0.0123 0.0032 0.0014 0.0172 17 FE2 2py -0.3820 -0.0006 -0.0083 0.0114 -0.0471 -0.0179 0.0042 0.0093 0.0007 -0.0082 18 FE2 2py 0.0044 0.0001 0.0328 -0.0684 0.0566 0.1132 0.0750 -0.0546 -0.0120 -0.0426 19 FE2 2py 0.0006 0.0000 -0.0010 0.0122 0.2615 0.0441 -0.1141 0.0018 0.0008 0.0638 20 FE2 3d2- -0.0012 0.0002 -0.0141 0.0406 0.0644 -0.0798 0.0115 0.0337 -0.0022 -0.5493 21 FE2 3d2- 0.0000 -0.0001 -0.0110 0.0232 0.0628 -0.0463 0.0011 0.0252 -0.0010 -0.1084 22 FE2 3d2- -0.0045 -0.0008 -0.0015 0.0201 0.0779 -0.0367 0.0392 -0.0868 -0.0028 0.0396 23 FE2 3d1- 0.0032 0.0001 0.0217 -0.0932 -0.0685 0.0462 0.0596 0.0121 -0.0034 0.7301 24 FE2 3d1- 0.0017 0.0005 0.0168 -0.0541 -0.0806 0.0190 0.0505 0.0095 -0.0022 0.1477 25 FE2 3d1- 0.0005 -0.0004 0.0070 -0.0481 -0.1811 0.0052 0.1509 -0.0520 -0.0125 -0.1166 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0002 0.0001 0.0020 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0013 -0.0008 -0.0019 0.0016 0.0012 -0.0001 0.0010 28 FE2 4f1- -0.0005 0.0000 0.0006 -0.0017 0.0005 -0.0007 -0.0004 0.0001 0.0000 -0.0006 29 H23 1s -0.0006 0.0001 -0.1613 -0.3177 0.0262 -0.0117 -0.0671 -0.0405 0.0028 -0.0422 30 H23 1s -0.0034 0.0007 -0.0177 -0.1330 -0.1338 0.0112 -0.0479 0.1167 -0.0077 -0.0769 31 O1 2py -0.0006 0.0006 0.0039 -0.0665 0.1326 -0.1109 0.3909 0.2236 0.3344 0.0056 32 O1 2py -0.0010 0.0011 0.0009 -0.0504 0.0974 -0.0926 0.3216 0.1987 0.2842 0.0037 33 O1 2py -0.0007 -0.0003 0.0007 -0.0158 -0.1134 -0.0049 0.0540 0.1744 0.0770 -0.0413 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0015 -0.0001 -0.0001 0.0015 0.0012 0.0034 0.0003 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0010 0.0003 -0.0015 -0.0019 -0.0018 -0.0001 36 O23 1s -0.0039 0.0055 0.6237 -0.0915 -0.0239 -0.0180 -0.0532 0.0057 0.0038 -0.0739 37 O23 1s 0.0095 -0.0068 -0.7405 0.1440 -0.0621 0.0400 0.1276 0.1304 -0.0156 0.0991 38 O23 2px 0.0030 -0.0029 0.0208 0.3971 -0.1308 0.1161 -0.2300 -0.1230 0.6342 0.0495 39 O23 2px 0.0009 -0.0025 0.0027 0.3270 -0.1244 0.1015 -0.1850 -0.0889 0.5310 0.0495 40 O23 2px 0.0000 -0.0002 0.0102 0.0646 -0.0169 0.0131 -0.0414 -0.0532 0.1415 0.0253 41 O23 2py 0.0038 -0.0040 0.0448 0.5596 0.0327 -0.0306 0.3044 0.1451 -0.3739 0.0972 42 O23 2py 0.0004 -0.0020 0.0099 0.4688 -0.0318 -0.0196 0.2529 0.1670 -0.3188 0.0942 43 O23 2py -0.0047 -0.0010 0.0210 0.0845 -0.2268 0.0150 0.0226 0.2413 -0.0953 -0.0416 44 O23 2pz -0.0045 -0.0047 0.0076 -0.0640 -0.0182 0.7534 0.2556 -0.0673 -0.0106 -0.1502 45 O23 2pz -0.0063 -0.0047 0.0090 -0.0418 0.0248 0.6282 0.1678 -0.0192 -0.0062 -0.1318 46 O23 2pz -0.0079 0.0012 0.0024 -0.0197 -0.2006 0.0379 0.2652 -0.1900 -0.0008 -0.0961 47 O23 3d2- 0.0009 -0.0011 -0.0217 -0.0160 0.0005 -0.0009 -0.0015 -0.0004 -0.0041 -0.0031 48 O23 3d1- -0.0015 -0.0017 0.0015 -0.0036 0.0046 0.0016 -0.0051 0.0023 0.0023 0.0034 49 O23 3d0 0.0007 -0.0008 0.0073 0.0165 -0.0023 -0.0052 0.0029 0.0046 -0.0005 0.0031 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0024 0.0039 0.0014 -0.0008 0.0033 -0.0038 0.0019 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0115 -0.0005 0.0004 0.0022 0.0011 -0.0058 0.0022 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0053 -0.0243 0.0544 -0.1266 0.0034 -0.0015 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0163 0.0641 -0.1346 0.3184 -0.0065 0.0022 54 N12 2px -0.0014 -0.0011 0.0031 -0.0121 -0.0281 0.0587 -0.1275 0.3210 -0.0124 -0.0081 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0280 0.1038 -0.2333 0.5428 -0.0156 0.0054 56 N12 2py -0.0005 -0.0037 -0.0038 -0.0038 -0.0334 0.1394 -0.2931 0.6804 -0.0165 0.0077 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0056 -0.0250 0.0919 -0.1966 0.4503 -0.0118 0.0037 58 N12 2pz 0.0000 -0.0023 -0.0021 0.0006 -0.0074 0.0888 -0.2453 0.5337 -0.0132 0.0183 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0034 -0.0001 -0.0037 0.0013 0.0007 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0096 0.0204 -0.0353 0.0627 -0.0032 0.0103 61 N45 1s -0.0020 0.0000 -0.0008 0.0157 0.1304 0.0122 -0.0409 -0.0122 0.0018 0.0282 62 N45 2px 0.0012 0.0000 0.0005 -0.0371 -0.3265 -0.0363 0.0991 0.0332 -0.0014 -0.0796 63 N45 2px 0.0034 0.0004 0.0012 -0.0353 -0.3260 -0.0189 0.0781 0.0486 -0.0003 -0.0961 64 N45 2py 0.0019 0.0000 0.0016 -0.0649 -0.5599 -0.0529 0.1703 0.0541 -0.0090 -0.1386 65 N45 2py 0.0053 -0.0002 -0.0044 -0.0704 -0.7169 -0.0798 0.2141 0.0682 -0.0117 -0.2119 66 N45 2pz -0.0019 0.0000 -0.0007 0.0507 0.4598 0.0469 -0.1323 -0.0424 0.0055 0.1111 67 N45 2pz -0.0010 0.0002 -0.0044 0.0646 0.4929 0.0415 -0.2022 -0.0326 0.0132 0.1709 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 0.0050 -0.0009 -0.0016 0.0017 0.0000 69 N6 2py -0.0008 -0.0005 -0.0032 -0.0031 -0.0654 -0.0232 0.0362 -0.0078 -0.0012 -0.0208 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1963 -0.8471 -0.8964 -0.1613 -0.1331 -0.0814 -0.0547 -0.0263 -0.0185 -0.0169 1 FE1 2py -0.0007 0.0013 -0.0001 -0.0020 0.0018 -0.0025 -0.0002 0.0014 0.0004 0.0008 2 FE1 2py -0.0050 0.0097 -0.0004 -0.0143 0.0127 -0.0177 -0.0016 0.0099 0.0029 0.0058 3 FE1 2py -0.0017 -0.0065 0.0014 0.0075 0.0009 -0.0151 0.0035 0.0132 0.0032 -0.0020 4 FE1 2py 0.0027 -0.0284 0.0067 -0.2760 0.0479 0.5118 0.1533 -0.2662 -0.0100 0.1370 5 FE1 2py -0.0044 0.0567 -0.0137 0.2822 -2.2801 -0.3487 -1.1345 -0.3451 0.0513 0.4593 6 FE1 3d2- 0.0056 -0.3242 0.8207 0.0137 0.0014 0.0168 0.0162 0.0084 -0.0215 -0.0472 7 FE1 3d2- 0.0027 -0.0895 0.2511 0.0144 -0.0108 -0.0232 -0.0136 -0.0096 -0.0152 -0.0299 8 FE1 3d2- -0.0033 0.0463 -0.0035 -0.0870 0.2679 0.4801 0.3251 0.4534 0.0646 0.0028 9 FE1 3d1- -0.0286 -0.8297 -0.3038 0.0052 0.0225 0.0228 0.0262 0.0005 0.0187 0.0434 10 FE1 3d1- -0.0125 -0.2584 -0.1039 0.0169 -0.0002 -0.0105 0.0015 0.0001 0.0146 0.0305 11 FE1 3d1- 0.0027 0.1036 -0.0271 0.0488 0.3224 -0.2286 0.0464 -0.0856 -0.0648 -0.1210 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0001 0.0006 13 FE1 4f2- 0.0000 -0.0004 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0006 0.0016 14 FE1 4f1- 0.0000 0.0002 0.0001 0.0000 0.0000 0.0003 0.0002 0.0008 -0.0002 -0.0003 15 FE2 2py -0.0005 0.0001 0.0007 -0.0035 -0.0005 -0.0021 -0.0017 0.0036 0.0021 0.0033 16 FE2 2py -0.0037 0.0007 0.0054 -0.0257 -0.0037 -0.0153 -0.0125 0.0267 0.0156 0.0244 17 FE2 2py 0.0013 -0.0011 0.0015 0.0078 -0.0100 -0.0036 -0.0032 -0.0006 0.0103 0.0178 18 FE2 2py 0.0077 0.0350 -0.0243 -0.2549 0.2276 0.3902 0.3078 0.0189 -0.1587 -0.3358 19 FE2 2py -0.0011 -0.0084 0.0069 1.5493 1.4950 -1.0240 0.0473 1.6635 0.0301 -0.4045 20 FE2 3d2- -0.7257 0.0178 -0.0050 0.0070 -0.0011 0.0457 -0.0311 -0.0223 0.0035 0.0074 21 FE2 3d2- -0.1654 -0.0022 0.0004 0.0111 0.0172 -0.0103 -0.0040 -0.0038 0.0008 -0.0107 22 FE2 3d2- 0.0127 0.0356 -0.0068 -0.0912 -0.3003 0.2331 0.0256 0.1424 -0.0001 0.2221 23 FE2 3d1- -0.5466 0.0154 0.0295 0.0206 0.0244 -0.0073 -0.0330 -0.0217 -0.0060 -0.0083 24 FE2 3d1- -0.1241 0.0027 0.0019 -0.0242 0.0079 0.0446 -0.0069 -0.0152 0.0016 0.0012 25 FE2 3d1- 0.0229 0.0403 -0.0231 0.2565 0.1610 -0.1683 0.0514 0.2886 -0.0520 -0.0124 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0005 -0.0002 0.0019 -0.0007 27 FE2 4f2- 0.0009 0.0001 0.0000 0.0004 0.0006 0.0010 -0.0010 -0.0023 -0.0010 -0.0008 28 FE2 4f1- 0.0005 -0.0001 0.0002 0.0000 0.0001 0.0009 -0.0005 0.0016 0.0006 0.0007 29 H23 1s 0.0096 -0.0378 -0.0035 0.0002 0.0089 -0.0583 -0.0728 -0.0237 -0.0222 -0.0402 30 H23 1s 0.0100 -0.0697 0.0051 -0.2542 0.0222 0.7112 0.5340 -0.2567 0.0422 0.1032 31 O1 2py 0.0625 -0.0133 -0.0475 -0.0487 0.0291 0.0705 -0.0309 0.0827 -0.0493 -0.0047 32 O1 2py 0.0591 -0.0172 -0.0479 -0.0075 0.0243 0.0972 -0.0316 0.1541 -0.0898 -0.0085 33 O1 2py 0.0074 -0.0434 -0.0032 -0.3156 0.1394 -0.2478 0.1259 -1.0516 0.3629 -0.0899 34 O1 3d2- 0.0004 -0.0004 -0.0013 -0.0014 0.0005 -0.0029 -0.0018 -0.0012 0.0024 0.0005 35 O1 3d1- 0.0001 0.0002 0.0013 -0.0002 -0.0016 0.0013 -0.0040 -0.0005 0.0001 0.0060 36 O23 1s 0.0044 -0.0716 0.0126 -0.0531 0.0275 -0.0830 -0.0765 0.0300 -0.0027 -0.0048 37 O23 1s 0.0038 0.1200 -0.0310 0.3585 -0.1420 0.0150 0.0762 -0.0359 -0.0276 -0.0136 38 O23 2px -0.0646 0.0529 0.0397 0.0081 -0.0013 -0.1376 -0.0492 -0.0802 -0.0891 -0.0007 39 O23 2px -0.0610 0.0663 0.0383 -0.0778 0.0226 -0.1158 -0.0559 -0.1527 -0.1802 0.0060 40 O23 2px -0.0026 0.0399 0.0047 -0.2968 -0.0244 1.6630 1.1101 0.3656 0.7054 0.1559 41 O23 2py 0.0157 0.0651 -0.0262 -0.0952 0.0593 -0.1076 -0.1633 -0.0213 -0.0052 -0.1033 42 O23 2py 0.0151 0.0800 -0.0295 -0.1734 0.0898 -0.0419 -0.2035 -0.0742 -0.0108 -0.1812 43 O23 2py 0.0083 -0.0171 0.0000 -1.0460 0.2422 2.5917 2.3995 -0.8836 -0.0050 0.7766 44 O23 2pz -0.0352 0.0955 -0.0590 -0.0656 -0.0877 -0.0184 -0.0154 0.1066 0.0136 -0.0206 45 O23 2pz -0.0347 0.0976 -0.0580 -0.0884 -0.1031 -0.0036 -0.0286 0.1402 0.0294 -0.0288 46 O23 2pz 0.0031 0.0971 -0.0338 -0.0209 -1.0340 -0.0614 -0.4430 -1.0857 0.0160 0.8780 47 O23 3d2- 0.0010 -0.0032 -0.0009 0.0039 -0.0021 0.0021 0.0031 -0.0041 -0.0014 0.0015 48 O23 3d1- -0.0005 -0.0045 0.0016 -0.0004 -0.0029 0.0009 -0.0002 0.0021 0.0029 -0.0013 49 O23 3d0 -0.0006 0.0017 0.0022 -0.0069 0.0024 -0.0038 0.0008 0.0039 0.0023 0.0048 50 O23 3d1+ -0.0003 -0.0027 -0.0006 0.0000 0.0001 -0.0012 0.0045 0.0020 -0.0059 -0.0029 51 O23 3d2+ -0.0001 0.0015 -0.0009 -0.0038 0.0018 -0.0043 -0.0036 0.0023 -0.0023 0.0018 52 N12 1s -0.0016 0.0202 -0.0036 -0.0114 0.0135 -0.0066 0.0036 0.0001 0.0027 0.0096 53 N12 2px 0.0034 -0.0589 0.0188 -0.0025 0.0426 -0.0219 0.0215 -0.0675 0.0884 0.1689 54 N12 2px 0.0038 -0.0966 0.0147 0.0018 0.1325 -0.1725 -0.0107 -0.3052 0.2166 0.5316 55 N12 2py 0.0055 -0.1056 0.0207 0.0210 -0.0073 0.0378 0.0296 -0.0089 -0.0101 -0.0255 56 N12 2py 0.0057 -0.1998 0.0412 -0.0505 0.2002 0.1758 0.1372 -0.0979 -0.0069 -0.0541 57 N12 2pz 0.0035 -0.0880 0.0127 -0.0057 0.0241 0.0428 0.0217 0.0693 -0.0740 -0.1616 58 N12 2pz 0.0039 -0.1632 0.0375 -0.0821 0.1620 0.2145 0.1093 0.1881 -0.1969 -0.4814 59 N3 2py -0.0001 -0.0018 -0.0057 0.0113 -0.0358 0.0310 -0.0054 0.0347 -0.0456 -0.1278 60 N3 2py -0.0006 -0.0159 0.0080 -0.0277 0.0029 0.2213 0.0803 0.1709 -0.1430 -0.3586 61 N45 1s -0.0038 -0.0007 0.0030 -0.0259 -0.0059 -0.0046 0.0041 0.0140 0.0068 0.0076 62 N45 2px 0.0060 0.0000 -0.0066 -0.0471 -0.0479 -0.0807 0.1569 0.0003 0.2627 -0.1509 63 N45 2px 0.0082 -0.0085 -0.0051 -0.1637 -0.0862 -0.2686 0.5176 -0.0197 0.8049 -0.5638 64 N45 2py 0.0164 0.0020 -0.0121 0.0399 -0.0014 0.0599 0.0711 -0.2517 -0.2244 -0.0155 65 N45 2py 0.0202 0.0045 -0.0169 -0.1058 -0.0604 0.2037 0.3113 -0.8081 -0.7376 -0.1377 66 N45 2pz -0.0153 -0.0009 0.0081 0.0050 -0.0117 -0.1286 0.2210 -0.1107 -0.0630 -0.1137 67 N45 2pz -0.0171 -0.0147 0.0185 0.0273 0.0367 -0.2555 0.6532 -0.3413 -0.1607 -0.3698 68 N6 2py 0.0030 0.0009 -0.0003 0.0584 0.0436 0.1143 -0.1000 -0.1557 0.1231 -0.1068 69 N6 2py 0.0026 0.0092 -0.0037 0.0834 0.0566 0.3982 -0.2834 -0.4633 0.3809 -0.3082 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0055 0.0267 0.0352 0.0712 0.0791 0.1091 0.1434 0.1925 0.2276 0.2484 1 FE1 2py 0.0034 0.0010 0.0014 -0.0042 -0.0015 -0.0021 0.0156 -0.0082 -0.0037 0.0018 2 FE1 2py 0.0248 0.0076 0.0098 -0.0302 -0.0105 -0.0154 0.1139 -0.0601 -0.0271 0.0129 3 FE1 2py -0.0139 -0.0002 0.0124 -0.0382 -0.0198 -0.0057 0.0926 -0.0480 -0.0486 0.0236 4 FE1 2py 0.2771 0.0042 -0.4154 0.8142 0.3613 0.2679 -1.3993 0.5213 0.7626 -0.5090 5 FE1 2py 1.6932 0.3768 -0.1040 0.3655 0.6530 -0.7911 0.5198 -0.2204 -0.5755 0.1532 6 FE1 3d2- -0.0133 -0.0106 -0.0321 0.0077 0.0011 -0.0004 0.0326 -0.0282 -0.0288 -0.0903 7 FE1 3d2- -0.0170 -0.0093 -0.0585 0.0087 0.0059 -0.0210 -0.0084 0.0259 -0.0599 -0.1261 8 FE1 3d2- 0.0659 0.0345 0.9680 -0.2909 -0.2657 0.3254 -0.4020 -0.1047 0.5747 2.7187 9 FE1 3d1- 0.0183 0.0073 0.0027 -0.0010 0.0033 -0.0127 0.0450 0.0003 -0.0247 0.0820 10 FE1 3d1- 0.0104 0.0078 0.0312 -0.0166 -0.0036 -0.0128 -0.0454 0.0365 0.0084 0.0979 11 FE1 3d1- -0.2976 -0.0779 -0.7075 0.1507 0.1510 -0.0716 0.0798 0.3730 -0.5818 -1.9092 12 FE1 4f3- 0.0006 -0.0016 -0.0004 0.0003 0.0016 0.0001 0.0006 0.0000 -0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0006 -0.0008 0.0004 -0.0002 0.0000 0.0012 -0.0008 -0.0023 0.0000 14 FE1 4f1- 0.0012 0.0000 -0.0010 -0.0002 -0.0002 0.0001 0.0011 0.0014 -0.0025 0.0006 15 FE2 2py 0.0044 0.0000 0.0057 0.0062 -0.0050 0.0172 0.0057 0.0010 -0.0006 -0.0069 16 FE2 2py 0.0325 0.0000 0.0417 0.0457 -0.0366 0.1269 0.0422 0.0071 -0.0042 -0.0512 17 FE2 2py 0.0271 -0.0015 0.0118 0.0267 -0.0300 0.0739 0.0320 0.0167 -0.0229 -0.0296 18 FE2 2py -0.6999 -0.0170 -0.1526 -0.8606 0.3680 -1.5733 -0.5064 -0.4082 0.5122 0.5606 19 FE2 2py -0.2082 -0.1078 1.4580 -0.1938 -0.3392 0.4160 -0.4503 0.6063 0.0116 0.1970 20 FE2 3d2- -0.0165 -0.0057 0.0192 -0.0094 -0.0333 0.0384 -0.0272 -0.0723 -0.0384 0.0029 21 FE2 3d2- -0.0325 -0.0100 0.0183 -0.0317 -0.0370 0.0055 -0.0522 -0.0407 -0.0509 0.0376 22 FE2 3d2- 0.7276 0.2123 -0.6169 0.6148 0.9932 -0.7559 1.1261 1.8995 0.8450 -0.9117 23 FE2 3d1- -0.0151 0.0001 -0.0139 -0.0131 0.0069 -0.0297 -0.0235 -0.0770 0.0053 0.0151 24 FE2 3d1- -0.0062 -0.0062 0.0300 -0.0043 -0.0438 0.0646 0.0044 -0.0603 -0.0255 -0.0135 25 FE2 3d1- 0.3181 0.1202 -0.2429 0.4905 0.7578 -0.4106 0.4831 1.4028 0.8868 -0.7144 26 FE2 4f3- 0.0004 0.0008 -0.0010 0.0005 0.0012 -0.0001 0.0001 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 -0.0001 0.0003 0.0011 -0.0018 -0.0011 -0.0007 0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0002 0.0007 -0.0007 -0.0015 0.0013 0.0006 0.0018 -0.0023 0.0011 29 H23 1s 0.0082 0.0051 0.0466 0.0345 0.0298 0.0134 0.0038 -0.1616 0.2282 -0.0980 30 H23 1s -0.2067 0.0197 -0.0541 0.0992 0.1304 0.2354 0.0914 -2.1646 3.3518 -0.9732 31 O1 2py 0.0591 0.0548 0.0785 -0.0175 0.0462 0.0307 0.0002 -0.0969 -0.1022 -0.0914 32 O1 2py 0.0858 0.1160 0.1936 -0.0808 0.1199 0.0710 -0.0512 -0.2272 -0.2842 -0.2254 33 O1 2py -1.0308 -0.8668 -1.1576 0.2257 -1.7689 0.3027 0.1797 -0.8077 -0.2151 -0.7384 34 O1 3d2- 0.0000 -0.0033 -0.0013 0.0017 -0.0097 0.0054 0.0080 -0.0103 -0.0054 -0.0083 35 O1 3d1- -0.0024 -0.0037 0.0031 0.0013 -0.0012 0.0062 -0.0063 -0.0014 0.0003 0.0071 36 O23 1s 0.0613 0.0137 0.0521 0.0135 -0.0019 0.0385 0.0656 -0.0786 0.0297 -0.0431 37 O23 1s -0.1498 -0.0243 -0.2693 -0.0625 0.1660 -0.4792 -0.7353 0.6512 -0.3931 0.3070 38 O23 2px -0.0800 0.0923 -0.0390 -0.0517 0.1219 0.0316 -0.0292 -0.0042 0.2544 0.0513 39 O23 2px -0.1433 0.2320 -0.1383 -0.1269 0.4008 0.1014 -0.0527 -0.0577 0.7980 0.1258 40 O23 2px 0.7183 -0.9196 0.4209 1.3679 -1.0556 -1.4614 0.1521 0.0765 2.0804 0.3614 41 O23 2py 0.0496 -0.0361 0.1031 0.0704 0.0196 -0.0702 -0.0374 -0.1817 0.2743 -0.0808 42 O23 2py 0.0862 -0.0816 0.1833 0.2152 0.0657 -0.2012 -0.1687 -0.5078 0.8968 -0.2181 43 O23 2py -1.6203 0.3277 -1.7789 -1.0098 0.2853 1.4490 0.4598 -1.8047 2.5681 -0.9813 44 O23 2pz -0.1154 -0.0265 0.1261 -0.0470 -0.0734 0.0859 -0.0203 0.1547 0.0654 -0.1411 45 O23 2pz -0.1609 -0.0450 0.3062 -0.1700 -0.2220 0.1790 -0.0564 0.3607 0.1619 -0.3360 46 O23 2pz 2.2178 0.3621 -3.1520 3.5558 2.2818 0.0734 0.6895 0.5883 -0.4066 -2.1793 47 O23 3d2- -0.0045 0.0025 -0.0022 -0.0017 0.0037 0.0077 0.0026 -0.0122 0.0197 -0.0063 48 O23 3d1- -0.0060 0.0029 0.0050 -0.0110 -0.0049 -0.0074 0.0042 0.0040 0.0012 0.0005 49 O23 3d0 0.0067 0.0018 0.0000 0.0001 -0.0004 0.0034 0.0130 0.0155 0.0002 0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0000 -0.0094 0.0004 -0.0110 0.0098 0.0040 0.0006 -0.0076 51 O23 3d2+ 0.0005 0.0054 -0.0006 -0.0075 0.0025 0.0123 0.0070 -0.0062 -0.0200 -0.0065 52 N12 1s 0.0212 0.0066 0.0043 -0.0016 0.0095 -0.0273 0.0859 -0.0361 -0.0070 0.0124 53 N12 2px 0.0100 -0.2309 0.0622 -0.1276 0.1668 0.0056 -0.0270 0.0042 0.0090 -0.0963 54 N12 2px -0.0037 -0.7323 -0.0706 -0.4227 0.7364 -0.0141 -0.4695 0.3093 -0.1108 -1.4184 55 N12 2py -0.2555 0.1063 0.0744 0.2286 0.0144 -0.0282 0.0374 0.0186 0.0000 0.0031 56 N12 2py -0.7795 0.3327 0.1177 0.9873 0.0683 -0.0281 -0.4740 0.3821 0.0202 -0.1239 57 N12 2pz 0.1073 -0.0159 -0.1455 -0.1413 -0.1392 0.0929 -0.0229 -0.0112 0.1088 0.0545 58 N12 2pz 0.2854 -0.0604 -0.2524 -0.6556 -0.7143 0.5810 -0.8795 0.1163 0.6489 0.8113 59 N3 2py -0.0696 -0.1769 -0.0043 0.0498 0.1296 0.0935 0.0425 -0.0030 -0.0205 0.0841 60 N3 2py -0.1887 -0.5429 0.1527 0.1581 0.4672 0.4740 0.1677 -0.1111 0.0511 1.1678 61 N45 1s 0.0141 -0.0002 0.0494 0.0244 -0.0195 0.0745 0.0010 0.0241 0.0153 -0.0123 62 N45 2px 0.0132 0.0802 -0.0194 -0.0245 0.1114 0.0303 -0.0756 -0.0948 -0.0264 0.0237 63 N45 2px -0.2139 0.2708 0.0041 -0.4081 0.2675 -0.0146 -0.7324 -1.1253 -0.4511 0.5287 64 N45 2py 0.0442 -0.0299 0.0728 -0.0086 -0.0416 -0.0699 0.0177 0.0158 0.0038 0.0189 65 N45 2py -0.0046 -0.1368 0.1826 -0.2668 -0.1025 -0.7564 -0.0360 -0.0106 -0.0419 0.2611 66 N45 2pz 0.0896 0.0137 0.1986 -0.0085 -0.0050 0.0000 -0.0381 0.0171 -0.0811 0.0222 67 N45 2pz 0.2950 -0.0085 1.2722 -0.1041 -0.5250 0.7372 -0.3092 -0.3477 -0.4774 0.2646 68 N6 2py 0.0180 0.0571 0.0378 -0.0697 0.0408 0.0206 0.0680 0.0827 0.0035 -0.0163 69 N6 2py 0.1735 0.2726 0.0348 -0.1743 0.3748 -0.0210 0.5957 0.9421 0.3041 -0.3427 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2722 0.3499 0.7169 0.7845 0.8550 0.9915 1.1003 1.1981 1.2173 1.2318 1 FE1 2py 0.0016 -0.0182 0.0050 -0.0165 0.0099 0.0019 0.0027 0.0046 0.0054 0.0002 2 FE1 2py 0.0115 -0.1336 0.0375 -0.1233 0.0745 0.0144 0.0202 0.0347 0.0410 0.0017 3 FE1 2py -0.0036 -0.1372 -0.0175 0.0726 -0.0259 -0.0099 -0.0083 -0.0157 -0.0332 -0.0018 4 FE1 2py 0.8896 2.2607 0.3453 -0.2765 -0.1491 0.1692 0.1307 -0.3839 0.1229 0.0117 5 FE1 2py -0.3181 1.2149 -0.3801 0.5148 -0.3161 -0.2221 -0.0421 0.3921 -0.2072 -0.0173 6 FE1 3d2- -0.0427 0.0125 -0.0530 0.0092 -0.0777 -0.4540 0.2131 -0.1300 0.0871 0.0118 7 FE1 3d2- -0.0372 0.0178 0.1204 -0.1681 0.2321 0.9666 -0.4826 0.2468 -0.1760 -0.0241 8 FE1 3d2- 0.9960 -0.7594 0.2233 0.1985 -0.3993 -1.2105 0.5821 0.1288 -0.2054 -0.0418 9 FE1 3d1- -0.0345 0.0130 -0.0348 0.1986 0.0420 0.2789 -0.0496 -0.2442 0.1527 0.0263 10 FE1 3d1- -0.0190 0.0508 0.1180 -0.5859 0.0214 -0.5501 0.0753 0.4982 -0.3468 -0.0567 11 FE1 3d1- -0.1563 -2.2759 -0.4496 0.7746 -0.2085 0.7184 -0.2049 -0.0386 0.2727 0.0555 12 FE1 4f3- 0.0002 -0.0002 -0.0003 0.0003 -0.0003 0.0002 0.0001 -0.0001 0.0002 0.0001 13 FE1 4f2- 0.0017 -0.0038 -0.0009 0.0009 -0.0014 -0.0015 -0.0009 0.0004 -0.0023 -0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 0.0026 0.0012 0.0003 0.0014 0.0016 -0.0011 -0.0001 15 FE2 2py 0.0138 0.0133 -0.0191 -0.0047 0.0068 0.0063 0.0034 0.0062 0.0040 -0.0003 16 FE2 2py 0.1024 0.0993 -0.1448 -0.0358 0.0521 0.0484 0.0261 0.0481 0.0313 -0.0020 17 FE2 2py 0.0617 0.0692 0.0962 0.0244 -0.0383 -0.0273 -0.0462 -0.0536 -0.0186 0.0020 18 FE2 2py -0.6698 -2.0996 -0.4000 0.1990 0.0811 -0.1093 0.5558 -0.0669 0.0862 0.0142 19 FE2 2py -1.0301 -0.7925 0.6629 -0.1089 -0.3465 -0.1381 -0.2671 0.0512 -0.3038 -0.0112 20 FE2 3d2- -0.0421 0.0195 0.0231 -0.1439 -0.4113 0.2025 0.2493 0.0854 0.0410 0.0047 21 FE2 3d2- -0.0111 -0.0156 -0.1993 0.2799 1.0220 -0.4653 -0.6122 -0.2295 -0.0871 -0.0111 22 FE2 3d2- 1.2155 0.0171 0.1076 -0.1110 -1.5281 0.3487 0.2063 0.3967 0.6297 0.0562 23 FE2 3d1- 0.0298 -0.0192 -0.1954 -0.1354 -0.2489 -0.0619 -0.3863 -0.1541 0.1071 0.0101 24 FE2 3d1- 0.0323 0.0563 0.6446 0.3603 0.5053 0.1152 0.9560 0.3921 -0.2857 -0.0288 25 FE2 3d1- -1.2838 -1.8865 -0.9854 -0.2490 -0.6775 0.2436 -0.2074 0.0537 0.6528 0.0633 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0000 -0.0002 0.0002 -0.0002 0.0001 0.0007 -0.0047 27 FE2 4f2- -0.0036 -0.0019 -0.0015 0.0006 0.0018 0.0014 0.0034 0.0017 0.0030 0.0004 28 FE2 4f1- 0.0021 0.0024 0.0019 0.0015 -0.0003 0.0015 -0.0032 -0.0022 0.0017 0.0004 29 H23 1s 0.0193 -0.0061 -0.1363 -0.2539 0.0972 -0.0628 -0.5479 1.1910 -0.4747 -0.0398 30 H23 1s 1.0387 -0.4229 0.1735 0.3471 0.3201 0.4600 1.5396 -2.5339 1.1898 0.1049 31 O1 2py 0.0211 -0.0052 -0.0861 -0.1700 -0.0791 -0.1012 0.0414 0.0158 -0.0435 0.0611 32 O1 2py -0.0047 -0.0079 0.0827 0.1758 0.0437 0.0920 -0.0861 -0.0472 -0.0060 -0.0930 33 O1 2py -0.1054 -0.0350 -0.1984 -0.1523 0.9568 0.4489 -0.1333 -0.2973 0.1105 0.2027 34 O1 3d2- 0.0110 -0.0061 -0.0137 -0.0322 -0.0469 -0.0398 0.0020 0.0014 0.0104 0.0032 35 O1 3d1- 0.0027 0.0089 -0.0217 0.0048 -0.0275 0.0477 -0.0140 0.0010 0.0045 0.0179 36 O23 1s 0.1105 -0.0558 -0.0207 -0.0248 0.0065 -0.0334 -0.2278 0.1149 -0.0906 -0.0091 37 O23 1s -1.7715 0.7046 -0.2509 -0.3442 0.2005 0.0448 -0.0647 0.3095 -0.1664 -0.0055 38 O23 2px 0.0078 -0.0065 0.1201 0.2076 0.0958 0.1351 -0.0198 0.1025 -0.0835 0.1266 39 O23 2px 0.0157 0.0398 -0.0131 -0.0666 -0.0623 -0.0250 0.4184 -0.0777 0.2169 -0.1703 40 O23 2px 1.7367 -0.6772 0.2050 0.1489 -0.7958 -0.2241 0.8407 -0.6067 0.4308 0.3709 41 O23 2py 0.0649 -0.0444 0.0371 0.0238 -0.0025 0.0297 0.0608 0.1865 -0.1578 -0.0655 42 O23 2py 0.0181 0.0276 0.1386 0.2287 -0.0159 0.1405 0.5391 -0.1995 0.2683 0.1139 43 O23 2py 2.7771 -1.0076 -0.0269 -0.0313 0.5604 0.5200 1.1941 -1.6853 1.0463 -0.0953 44 O23 2pz 0.1077 0.2481 -0.0894 0.0589 0.0433 -0.1522 -0.1207 -0.1697 0.0421 0.0095 45 O23 2pz 0.3081 0.8158 -0.0800 0.0220 -0.0493 -0.0257 -0.3344 -0.2757 0.2251 0.0235 46 O23 2pz 0.3974 1.0521 -0.8045 0.2403 -0.7480 0.9611 -0.1427 0.2598 0.3954 0.0471 47 O23 3d2- -0.0058 0.0035 -0.0338 -0.0678 -0.0172 -0.0429 -0.0922 0.1640 -0.0468 -0.0096 48 O23 3d1- -0.0028 -0.0071 0.0243 -0.0189 -0.0166 0.0522 0.0682 0.0963 -0.0444 -0.0231 49 O23 3d0 0.0131 -0.0066 0.0084 0.0214 0.0482 0.0359 -0.0067 -0.0866 0.0389 0.0022 50 O23 3d1+ -0.0045 -0.0144 0.0390 -0.0164 0.0219 -0.0246 0.0554 0.0549 -0.0347 0.0254 51 O23 3d2+ 0.0159 -0.0076 0.0039 0.0022 -0.0434 -0.0205 0.0552 -0.0927 0.0381 -0.0014 52 N12 1s -0.0407 0.0856 0.0418 -0.1369 0.0646 0.0184 -0.0029 -0.0308 0.0199 0.0018 53 N12 2px -0.0481 0.0291 -0.1438 0.4481 -0.2031 0.0780 -0.0913 0.2564 0.1081 -0.2904 54 N12 2px -0.1142 -0.0392 0.1227 -0.4832 0.2292 0.3868 -0.1059 -0.2542 0.0560 0.1763 55 N12 2py -0.0192 0.0668 -0.1724 0.5370 -0.2984 -0.0486 -0.0368 0.2756 -0.2114 0.1343 56 N12 2py 0.4768 -0.1373 0.4374 -1.1537 0.3819 0.2332 -0.0296 -0.1822 0.1590 -0.0790 57 N12 2pz -0.0928 0.1010 -0.2075 0.4985 -0.2026 -0.1937 0.0169 0.1249 -0.2646 -0.0126 58 N12 2pz 0.3282 0.5781 0.4262 -0.9679 0.4032 -0.0316 0.0456 -0.1820 0.1170 -0.0102 59 N3 2py 0.0309 0.0156 0.0385 -0.1170 0.0285 -0.0843 0.0539 -0.0793 -0.1528 -0.1382 60 N3 2py 0.3376 -0.0126 0.1151 -0.1624 -0.0051 -0.2226 0.0816 0.1225 0.0006 0.0534 61 N45 1s -0.0835 -0.0515 -0.1423 -0.0280 0.0483 0.0216 0.0286 0.0026 0.0170 -0.0001 62 N45 2px -0.0611 0.0218 0.4767 0.1154 -0.0718 -0.1804 -0.2563 0.2983 0.5876 0.9800 63 N45 2px -0.0254 0.1770 -0.4979 -0.0053 0.5584 -0.0495 0.1156 -0.3914 -0.5399 -0.7643 64 N45 2py -0.0602 -0.0452 0.5615 0.1144 -0.2104 -0.2233 -0.3282 0.0175 0.0296 -0.5157 65 N45 2py 0.4936 -0.1157 -1.2355 -0.1599 0.4137 0.0145 0.0714 -0.1446 0.1646 0.4028 66 N45 2pz 0.1461 0.0322 -0.5373 -0.0340 0.2270 0.0350 0.3347 0.4706 0.5820 0.0663 67 N45 2pz 0.0729 0.5953 1.1175 0.1621 -0.1192 -0.1339 -0.1625 -0.2685 -0.7418 -0.0775 68 N6 2py 0.0171 -0.0312 -0.1292 -0.0407 -0.0421 0.0467 0.0468 -0.2138 -0.5955 0.5247 69 N6 2py 0.2578 -0.1872 -0.1854 -0.0747 -0.2761 0.0501 -0.0583 0.2403 0.6238 -0.3850 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2579 1.2658 1.2819 1.2951 1.3090 1.3214 1.3328 1.4193 1.4582 2.2018 1 FE1 2py -0.0001 -0.0003 -0.0067 -0.0010 0.0003 0.0060 0.0049 -0.0379 0.0023 -0.0417 2 FE1 2py -0.0004 -0.0023 -0.0514 -0.0076 0.0025 0.0462 0.0371 -0.2913 0.0170 -0.3307 3 FE1 2py 0.0061 0.0022 0.0495 0.0184 -0.0036 -0.0618 -0.0117 0.2532 0.0376 0.4116 4 FE1 2py -0.0169 -0.0044 -0.0428 -0.0328 -0.0102 0.2634 -0.1496 -0.4690 -1.1735 -1.0066 5 FE1 2py -0.0103 0.0271 -0.0157 -0.3334 0.0982 -0.2461 -0.1893 -0.0855 0.1449 -0.2921 6 FE1 3d2- -0.1181 -0.0077 -0.2423 -0.0285 0.0124 -0.0507 0.0602 -0.0166 -0.0432 -0.0238 7 FE1 3d2- 0.2522 0.0178 0.6016 0.1103 -0.0413 0.0912 -0.1339 0.2509 0.2131 0.1170 8 FE1 3d2- 0.0821 -0.0731 -0.9727 0.4848 -0.1956 0.3970 0.3585 -0.3628 0.2954 0.1723 9 FE1 3d1- -0.2571 -0.0040 -0.2008 -0.1797 0.0721 0.1115 0.0680 -0.0599 0.0177 -0.0515 10 FE1 3d1- 0.5498 0.0095 0.4736 0.4537 -0.1731 -0.3660 -0.1318 0.4562 0.1088 0.2489 11 FE1 3d1- -0.3540 0.0361 0.3459 -0.6403 0.2992 -0.1078 0.1451 -0.0615 0.6902 0.3268 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 -0.0015 0.0002 0.0007 0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 -0.0002 0.0032 -0.0006 0.0005 0.0047 -0.0013 0.0111 0.0100 0.0111 14 FE1 4f1- 0.0005 0.0000 0.0000 0.0004 -0.0004 -0.0044 -0.0024 0.0126 -0.0015 0.0117 15 FE2 2py -0.0014 0.0001 -0.0076 0.0024 -0.0009 0.0071 0.0088 -0.0466 0.0037 0.1223 16 FE2 2py -0.0105 0.0006 -0.0591 0.0185 -0.0067 0.0549 0.0685 -0.3634 0.0296 0.9862 17 FE2 2py 0.0187 0.0001 0.0483 -0.0264 0.0093 -0.0738 -0.0685 0.3546 -0.0839 -1.2457 18 FE2 2py 0.0221 -0.0129 0.0950 0.1060 -0.0365 0.2600 0.1063 -0.5229 1.2626 1.3012 19 FE2 2py -0.3812 0.0038 -0.1876 0.1330 -0.0348 -0.1290 0.1300 -0.1859 -0.1118 0.3925 20 FE2 3d2- -0.0414 0.0008 -0.0282 -0.0420 0.0243 -0.0433 0.0502 -0.0111 0.0344 0.0562 21 FE2 3d2- 0.1471 -0.0020 0.0943 0.0943 -0.0640 0.0865 -0.1959 0.2161 -0.2279 -0.1400 22 FE2 3d2- -0.1495 -0.0051 0.0443 -0.6386 0.3048 0.3794 0.2952 -0.4110 -0.2709 -0.4952 23 FE2 3d1- 0.0048 0.0024 0.0515 -0.0058 0.0015 -0.0621 -0.0227 0.0401 0.0004 -0.0170 24 FE2 3d1- -0.0429 -0.0081 -0.1501 0.0646 -0.0216 0.2682 0.1180 -0.3873 0.1940 0.0463 25 FE2 3d1- -0.0946 0.0102 0.4289 -0.3268 0.1563 0.1420 0.0613 -0.0140 0.6794 0.3622 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0002 0.0006 0.0002 0.0001 0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0005 0.0001 -0.0023 0.0007 0.0000 -0.0058 0.0034 -0.0124 0.0137 0.0116 28 FE2 4f1- -0.0035 0.0001 0.0003 -0.0008 0.0004 -0.0045 -0.0010 0.0150 -0.0010 -0.0015 29 H23 1s -0.5188 0.0034 -0.8100 -0.4311 0.1911 0.0754 0.3991 -0.4170 0.0390 -0.1927 30 H23 1s 0.9167 -0.0192 1.6133 1.0029 -0.4906 0.5302 -0.8939 -1.2691 0.0765 -0.3493 31 O1 2py 0.0023 -0.5956 0.0534 -0.0691 -0.0859 0.7518 -0.0584 0.1574 0.0041 -0.0067 32 O1 2py 0.0044 0.8021 -0.0412 0.0637 0.1170 -1.1975 0.0924 -0.1510 -0.0144 0.0198 33 O1 2py 0.0670 -0.5482 0.4176 0.2237 0.0050 0.2241 -0.4076 0.5632 -0.0217 0.0011 34 O1 3d2- 0.0157 0.0115 0.0045 0.0193 0.0040 -0.0742 0.0007 0.0058 -0.0054 -0.0779 35 O1 3d1- -0.0027 0.0031 0.0097 -0.0135 -0.0055 0.0048 -0.0006 0.0021 -0.0226 -0.3411 36 O23 1s 0.0397 0.0133 0.0641 0.0157 -0.0022 -0.2037 -0.0132 0.1192 0.0165 0.1627 37 O23 1s -0.3149 0.0155 -0.2315 -0.1409 0.0470 -0.0986 -0.0174 0.3351 0.0269 0.5371 38 O23 2px -0.1963 -0.9718 -0.1318 -0.1975 -0.0677 -0.8051 0.0944 0.4808 -0.0458 0.1438 39 O23 2px 0.0304 1.2778 -0.1181 0.1616 0.0906 1.4891 -0.0339 -1.2289 0.1117 -0.3576 40 O23 2px 0.2680 -0.9868 0.1008 0.2277 0.1705 0.0880 0.0704 -0.6563 0.0315 -0.1710 41 O23 2py -0.2864 0.5585 -0.2728 -0.1985 0.1818 0.2211 -0.0083 1.1767 -0.0711 0.2327 42 O23 2py 0.0012 -0.7556 -0.0895 0.0688 -0.1532 0.0406 0.1848 -2.4753 0.1685 -0.5745 43 O23 2py 0.5911 0.5092 0.9442 0.6008 -0.4300 0.6592 -0.5416 0.0588 -0.0209 -0.3070 44 O23 2pz -0.1904 -0.0029 -0.0205 0.1571 -0.0366 -0.0038 0.2309 0.1108 1.3915 0.0341 45 O23 2pz 0.0826 0.0004 -0.2610 -0.4853 0.1312 0.0400 -0.4313 -0.2000 -2.7268 -0.5339 46 O23 2pz -0.4851 0.0539 1.0149 -0.2765 0.2438 -0.0533 0.4703 0.1881 0.7981 -1.1589 47 O23 3d2- -0.0298 -0.0096 -0.0794 -0.0263 0.0015 -0.0064 0.0468 -0.1084 0.0050 0.0761 48 O23 3d1- 0.0542 -0.0010 0.0705 0.0359 -0.0019 -0.0083 -0.0064 0.0285 0.1737 -0.5318 49 O23 3d0 0.0636 -0.0013 0.1028 0.0546 -0.0263 0.0268 -0.0581 0.0957 -0.0037 0.3545 50 O23 3d1+ 0.0373 0.0035 0.0305 0.0246 -0.0277 -0.0102 0.0034 0.0143 0.1246 0.0627 51 O23 3d2+ 0.0336 -0.0155 0.0541 0.0237 -0.0265 -0.0836 -0.0210 0.0693 -0.0099 -0.1461 52 N12 1s -0.0082 -0.0002 -0.0013 0.0165 -0.0043 -0.0170 0.0095 0.0211 -0.0113 0.0023 53 N12 2px 0.1702 -0.2167 -0.3223 0.9294 0.5999 0.0950 -0.1093 0.0573 -0.0478 -0.0192 54 N12 2px -0.0708 0.2316 0.5837 -0.7703 -0.4290 -0.2775 0.0042 0.0555 -0.1665 0.0101 55 N12 2py 0.1239 0.1116 -0.0943 -0.2424 -0.6398 0.0029 -0.7590 -0.0771 0.1554 0.0125 56 N12 2py 0.0601 -0.1125 0.3027 0.4396 0.4286 -0.0923 0.7196 0.2749 -0.1972 0.0008 57 N12 2pz 0.1297 0.0286 0.7092 -0.3743 0.3268 0.0693 0.7203 -0.0206 -0.0632 0.0034 58 N12 2pz 0.1111 -0.0396 -0.5283 0.6190 -0.3979 0.1302 -0.6465 0.0856 -0.2830 -0.0925 59 N3 2py -0.0948 -0.0724 0.1571 -0.3342 0.6469 -0.0764 -0.5548 -0.1091 0.1364 0.0229 60 N3 2py 0.0945 0.0629 -0.2977 0.4315 -0.5518 0.1902 0.5615 0.1083 0.0308 -0.0086 61 N45 1s 0.0163 0.0005 0.0086 -0.0027 -0.0002 -0.0181 -0.0086 0.0202 0.0065 -0.0012 62 N45 2px 0.0775 0.0657 0.0765 -0.0348 0.2978 0.0857 -0.0764 0.0107 0.0348 0.0453 63 N45 2px 0.0673 0.0089 -0.0516 0.2381 -0.3714 -0.2766 -0.0057 0.1259 0.1556 0.1392 64 N45 2py -0.7576 -0.0196 0.3886 0.2156 -0.2481 0.0734 -0.0735 -0.0896 -0.1055 0.0615 65 N45 2py 0.8389 -0.0230 -0.2977 -0.2398 0.2341 -0.1552 -0.0206 0.2644 0.1133 -0.0766 66 N45 2pz -0.6383 0.0245 0.4993 0.1591 -0.0646 -0.0704 -0.1672 0.0324 -0.0457 -0.0646 67 N45 2pz 0.4120 -0.0179 -0.6610 -0.0245 0.0089 -0.1139 0.1825 -0.0846 -0.2863 -0.0442 68 N6 2py -0.3653 0.0465 0.0736 0.3552 0.0445 -0.0167 -0.0320 -0.0613 -0.0798 -0.0072 69 N6 2py 0.2967 -0.0051 -0.0610 -0.5178 0.0433 0.1452 0.0552 0.0328 -0.0827 -0.1616 Orbital 51 52 Energy 2.2385 2.2435 1 FE1 2py 0.0022 -0.0095 2 FE1 2py 0.0177 -0.0750 3 FE1 2py -0.0197 0.0849 4 FE1 2py -0.0148 0.0392 5 FE1 2py -0.0031 0.0096 6 FE1 3d2- -0.0050 0.0117 7 FE1 3d2- 0.0212 -0.0571 8 FE1 3d2- 0.0383 -0.1175 9 FE1 3d1- 0.0136 -0.0424 10 FE1 3d1- -0.0238 0.0728 11 FE1 3d1- 0.0526 -0.1733 12 FE1 4f3- -0.0046 -0.0016 13 FE1 4f2- 0.0029 -0.0090 14 FE1 4f1- 0.0011 -0.0037 15 FE2 2py -0.0013 0.0026 16 FE2 2py -0.0105 0.0211 17 FE2 2py 0.0150 -0.0329 18 FE2 2py -0.0563 0.1794 19 FE2 2py -0.0194 0.0625 20 FE2 3d2- -0.0068 0.0187 21 FE2 3d2- 0.0269 -0.0793 22 FE2 3d2- 0.0583 -0.1841 23 FE2 3d1- -0.0106 0.0311 24 FE2 3d1- 0.0159 -0.0408 25 FE2 3d1- -0.0552 0.1805 26 FE2 4f3- -0.0060 -0.0019 27 FE2 4f2- -0.0040 0.0126 28 FE2 4f1- 0.0016 -0.0055 29 H23 1s 0.0107 -0.0219 30 H23 1s 0.1433 -0.4546 31 O1 2py 0.0082 0.0102 32 O1 2py 0.0116 -0.0431 33 O1 2py -0.1408 0.0585 34 O1 3d2- 0.7181 -0.3406 35 O1 3d1- 0.0577 -0.0291 36 O23 1s -0.4055 1.2974 37 O23 1s -0.6206 1.9811 38 O23 2px 0.0240 -0.0264 39 O23 2px -0.0019 0.0320 40 O23 2px -0.1078 -0.3365 41 O23 2py 0.0016 -0.0455 42 O23 2py 0.0143 -0.0266 43 O23 2py 0.2042 -0.2633 44 O23 2pz 0.0022 -0.0061 45 O23 2pz 0.0058 -0.0252 46 O23 2pz 0.0333 -0.1068 47 O23 3d2- -0.3499 -0.8224 48 O23 3d1- -0.0255 -0.0756 49 O23 3d0 0.1767 -0.6056 50 O23 3d1+ 0.0655 0.0486 51 O23 3d2+ -0.8762 -0.5135 52 N12 1s 0.0003 -0.0010 53 N12 2px -0.0103 -0.0063 54 N12 2px 0.0239 0.0388 55 N12 2py 0.0116 -0.0158 56 N12 2py -0.0278 0.0235 57 N12 2pz 0.0091 -0.0305 58 N12 2pz -0.0340 0.1136 59 N3 2py -0.0048 -0.0081 60 N3 2py 0.0248 -0.0044 61 N45 1s 0.0007 -0.0023 62 N45 2px -0.0147 -0.0066 63 N45 2px 0.0263 0.0600 64 N45 2py 0.0134 -0.0131 65 N45 2py -0.0305 0.0124 66 N45 2pz -0.0078 0.0262 67 N45 2pz 0.0310 -0.1022 68 N6 2py -0.0068 -0.0093 69 N6 2py 0.0348 -0.0227 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 3395 u2udud uudu 0.514783 0.265001 3396 u2uduu dudu 0.182139 0.033175 3397 u2uduu uddu -0.141415 0.019998 3406 u2udud uuud -0.398432 0.158748 3407 u2uduu duud -0.141461 0.020011 3408 u2uduu udud 0.109114 0.011906 3410 u2uduu uudd 0.356594 0.127159 3655 udu2ud uudu -0.125015 0.015629 3666 udu2ud uuud 0.096754 0.009361 3670 udu2uu uudd -0.086582 0.007496 3759 uud2ud uudu -0.071987 0.005182 3770 uud2ud uuud 0.055717 0.003104 3967 u2uudd uudu 0.181884 0.033082 3968 u2uudu dudu 0.064659 0.004181 3969 u2uudu uddu -0.050202 0.002520 3978 u2uudd uuud -0.140776 0.019818 3979 u2uudu duud -0.050220 0.002522 3982 u2uudu uudd 0.126176 0.015921 4071 uuu2dd uudu 0.050804 0.002581 6899 u2uuud dudu 0.149605 0.022382 6900 u2uuud uddu -0.116171 0.013496 6901 u2uuuu dddu -0.063365 0.004015 6910 u2uuud duud -0.116193 0.013501 6911 u2uuud udud 0.089637 0.008035 6915 u2uuud uudd 0.292649 0.085644 6916 u2uuuu dudd 0.160063 0.025620 6917 u2uuuu uddd -0.135278 0.018300 7019 uuu2ud uudd 0.082324 0.006777 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.26 1.02 Integral section 0.00 0.00 Orbital transfm. 9.59 11.00 3-part. density 1157.18 1186.54 Integral section 1.19 8.25 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 502 496 Cond nr: .28E+09 .68E+08 CPU sec: 1786.8 1788.0 3574.8 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .51E+06 .22E+06 CPU sec: 0.1 0.1 0.2 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .49E+06 .13E+05 CPU sec: 0.0 0.1 0.1 Case ATVX Size: 504 496 Reduced: 503 496 Cond nr: .24E+09 .29E+09 CPU sec: 1836.3 1679.3 3515.5 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .50E+07 .21E+07 CPU sec: 1.2 2.2 3.4 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .67E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .67E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .15E+07 .14E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 2.3 2.0 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.6 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.6 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3624.5 3469.7 7094.2 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917394 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000342-0.049435-0.002832-0.181441-0.140294-0.097756-0.206039-0.765205-1.442660 0.013307 2 0.000328-0.049752-0.002899-0.181111-0.140639-0.098118-0.206299-0.765516-1.444004 0.003140 3 0.000325-0.049735-0.002901-0.181128-0.140585-0.098124-0.206302-0.765463-1.443912 0.000991 4 0.000327-0.049708-0.002900-0.181159-0.140578-0.098126-0.206288-0.765448-1.443880 0.000173 5 0.000328-0.049691-0.002899-0.181179-0.140576-0.098127-0.206278-0.765438-1.443860 0.000664 6 0.000327-0.049709-0.002900-0.181158-0.140579-0.098126-0.206287-0.765448-1.443880 0.000026 7 0.000327-0.049709-0.002900-0.181158-0.140579-0.098126-0.206287-0.765448-1.443880 0.000020 8 0.000327-0.049708-0.002900-0.181159-0.140579-0.098126-0.206287-0.765448-1.443880 0.000001 9 0.000327-0.049708-0.002900-0.181159-0.140579-0.098126-0.206287-0.765448-1.443880 0.000001 10 0.000327-0.049708-0.002900-0.181159-0.140579-0.098126-0.206287-0.765448-1.443880 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00015267 0.00017412 0.00032679 VJTIP 0.00003894 0.00002998 0.00006892 VJTIM -0.01470017 -0.03507715 -0.04977732 ATVX -0.00227859 -0.00062096 -0.00289954 AIVX -0.10330093 -0.07785767 -0.18115860 VJAIP -0.04159683 -0.03454909 -0.07614592 VJAIM -0.03496786 -0.02946556 -0.06443342 BVATP -0.01209324 -0.00478602 -0.01687926 BVATM -0.03181551 -0.04943114 -0.08124665 BJATP -0.06609356 -0.03215708 -0.09825064 BJATM -0.07056990 -0.03746655 -0.10803645 BJAIP -0.31212221 -0.18518105 -0.49730326 BJAIM -0.12503379 -0.14311086 -0.26814465 Summed: -0.81438098 -0.62949903 -1.44388000 Reference energy: -303.6268503179 E2 (Non-variational): -1.4438800016 Shift correction: -0.0246685029 E2 (Variational): -1.4685485045 Total energy: -305.0953988225 Residual norm: 0.0000000136 Reference weight: 0.73380 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1010254525 One Inactive Excited: -0.3871188986 Two Inactive Excited: -0.9557356505 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.21876606 0.00002977 0.00003486 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.19319932 0.00000048 -0.00000282 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.18974489 -0.00000418 -0.00000200 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.15419640 0.00002073 0.00001521 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.13665098 0.00000273 0.00000199 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.12475307 -0.00000787 -0.00000732 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.12377689 0.00001114 0.00000982 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.09948869 -0.00000184 0.00000150 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.09523403 0.00000870 0.00000483 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.08901192 -0.00000941 -0.00000562 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.08518833 -0.00003337 -0.00002224 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.08200142 0.00003435 0.00002076 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.07971603 0.00001965 0.00001239 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.07733247 0.00000251 0.00000072 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.07386847 -0.00000288 -0.00000149 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.07083746 0.00000182 0.00000071 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.06809720 0.00005634 0.00002371 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.06685495 -0.00001509 -0.00000344 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.06541942 0.00002644 0.00000968 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.06346716 0.00004035 0.00001521 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.05958991 0.00001444 0.00000684 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.05928313 -0.00002368 -0.00000962 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.05553274 0.00000441 0.00000088 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.05215720 -0.00001447 -0.00000484 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.04685607 -0.00001819 -0.00000572 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.04528215 0.00000445 0.00000132 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.03945722 0.00001552 0.00000390 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.03665697 0.00002795 0.00000644 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.03408540 -0.00002262 -0.00000540 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.03047996 -0.00001358 -0.00000273 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.02872221 -0.00000063 -0.00000014 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.02643624 -0.00000776 -0.00000146 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.02525391 0.00002085 0.00000335 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.02311053 -0.00002285 -0.00000351 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.02241570 0.00003066 0.00000512 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.02167036 0.00002909 0.00000431 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.01913529 0.00000581 0.00000030 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.01586154 0.00000477 0.00000095 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.01504130 0.00003705 0.00000393 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.01398780 -0.00002180 -0.00000235 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.01210720 -0.00003083 -0.00000226 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.01050406 -0.00000314 -0.00000040 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.00880158 -0.00009869 -0.00000618 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.00658142 0.00008646 0.00000388 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.00565627 0.00006539 0.00000242 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.00354305 0.00001745 0.00000045 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.00104532 -0.00006735 -0.00000045 0.00000000 VJTU 1 Mu1.0048 In1.007 0.00007144 0.00005045 -0.00000003 0.00000000 VJTU 1 Mu1.0049 In1.007 0.00131220 0.00008937 -0.00000080 0.00000000 VJTU 1 Mu1.0050 In1.007 0.00208494 -0.00011035 0.00000170 0.00000000 VJTU 1 Mu1.0051 In1.007 0.00377374 -0.00022838 0.00000641 0.00000000 VJTU 1 Mu1.0052 In1.007 0.00626196 0.00012420 -0.00000583 0.00000000 VJTU 1 Mu1.0053 In1.007 0.00836732 -0.00000835 0.00000044 0.00000000 VJTU 1 Mu1.0054 In1.007 0.00971178 -0.00001787 0.00000081 0.00000000 VJTU 1 Mu1.0055 In1.007 0.01052386 -0.00001026 0.00000055 0.00000000 VJTU 1 Mu1.0056 In1.007 0.01269606 -0.00001806 0.00000190 0.00000000 VJTU 1 Mu1.0057 In1.007 0.01327195 0.00000800 -0.00000089 0.00000000 VJTU 1 Mu1.0058 In1.007 0.01436831 -0.00001879 0.00000148 0.00000000 VJTU 1 Mu1.0059 In1.007 0.01571039 0.00005380 -0.00000494 0.00000000 VJTU 1 Mu1.0060 In1.007 0.01710306 0.00000907 -0.00000094 0.00000000 VJTU 1 Mu1.0061 In1.007 0.01796771 -0.00002885 0.00000363 0.00000000 VJTU 1 Mu1.0062 In1.007 0.01975917 -0.00000542 0.00000035 0.00000000 VJTU 1 Mu1.0063 In1.007 0.02022676 0.00001003 -0.00000047 0.00000000 VJTU 1 Mu1.0064 In1.007 0.02206258 -0.00000985 0.00000049 0.00000000 VJTU 1 Mu1.0065 In1.007 0.02483749 0.00000430 -0.00000155 0.00000000 VJTU 1 Mu1.0066 In1.007 0.02524929 0.00002377 -0.00000363 0.00000000 VJTU 1 Mu1.0067 In1.007 0.02663928 -0.00002113 0.00000407 0.00000000 VJTU 1 Mu1.0068 In1.007 0.02674004 -0.00002781 0.00000394 0.00000000 VJTU 1 Mu1.0069 In1.007 0.03001298 0.00003350 -0.00000661 0.00000000 VJTU 1 Mu1.0070 In1.007 0.03164629 0.00003366 -0.00000713 0.00000000 VJTU 1 Mu1.0071 In1.007 0.03600581 -0.00002928 0.00000687 0.00000000 VJTU 1 Mu1.0072 In1.007 0.03884207 -0.00001040 0.00000224 0.00000000 VJTU 1 Mu1.0073 In1.007 0.04100773 -0.00001353 0.00000317 0.00000000 VJTU 1 Mu1.0074 In1.007 0.04242326 -0.00002313 0.00000675 0.00000000 VJTU 1 Mu1.0075 In1.007 0.04631067 -0.00000746 0.00000140 0.00000000 VJTU 1 Mu1.0076 In1.007 0.04791198 0.00000300 -0.00000016 0.00000000 VJTU 1 Mu1.0077 In1.007 0.05057756 -0.00000170 0.00000233 0.00000000 VJTU 1 Mu1.0078 In1.007 0.05232057 0.00001521 -0.00000536 0.00000000 VJTU 1 Mu1.0079 In1.007 0.05370854 0.00000423 -0.00000089 0.00000000 VJTU 1 Mu1.0080 In1.007 0.05645892 -0.00002727 0.00001049 0.00000000 VJTU 1 Mu1.0081 In1.007 0.05801155 -0.00002989 0.00000928 0.00000000 VJTU 1 Mu1.0082 In1.007 0.05848402 0.00000079 -0.00000034 0.00000000 VJTU 1 Mu1.0083 In1.007 0.06039554 0.00000132 -0.00000107 0.00000000 VJTU 1 Mu1.0084 In1.007 0.06112807 0.00000366 -0.00000081 0.00000000 VJTU 1 Mu1.0085 In1.007 0.06210966 -0.00000096 -0.00000018 0.00000000 VJTU 1 Mu1.0086 In1.007 0.06251441 0.00000357 -0.00000203 0.00000000 VJTU 1 Mu1.0087 In1.007 0.06483194 -0.00002858 0.00001180 0.00000000 VJTU 1 Mu1.0088 In1.007 0.06854161 0.00004052 -0.00001709 0.00000000 VJTU 1 Mu1.0089 In1.007 0.06986549 -0.00000102 0.00000022 0.00000000 VJTU 1 Mu1.0090 In1.007 0.07097637 -0.00000328 0.00000022 0.00000000 VJTU 1 Mu1.0091 In1.007 0.07290126 -0.00001722 0.00000981 0.00000000 VJTU 1 Mu1.0092 In1.007 0.07571106 -0.00002027 0.00000676 0.00000000 VJTU 1 Mu1.0093 In1.007 0.07961512 -0.00000243 0.00000128 0.00000000 VJTU 1 Mu1.0094 In1.007 0.08020764 0.00001171 -0.00000683 0.00000000 VJTU 1 Mu1.0095 In1.007 0.08129320 -0.00003094 0.00001230 0.00000000 VJTU 1 Mu1.0096 In1.007 0.08226121 0.00001937 -0.00001825 0.00000000 VJTU 1 Mu1.0097 In1.007 0.08611198 -0.00004767 0.00003367 0.00000000 VJTU 1 Mu1.0098 In1.007 0.08765881 -0.00000120 0.00000319 0.00000000 VJTU 1 Mu1.0099 In1.007 0.09003301 -0.00002703 0.00002322 0.00000000 VJTU 1 Mu1.0100 In1.007 0.09038752 -0.00001736 0.00001452 0.00000000 VJTU 1 Mu1.0101 In1.007 0.09102176 -0.00000796 0.00000662 0.00000000 VJTU 1 Mu1.0102 In1.007 0.09179185 0.00000594 -0.00000231 0.00000000 VJTU 1 Mu1.0103 In1.007 0.09450078 -0.00003945 0.00002244 0.00000000 VJTU 1 Mu1.0104 In1.007 0.09711781 0.00000600 -0.00000768 0.00000000 VJTU 1 Mu1.0105 In1.007 0.09803751 -0.00001043 0.00001051 0.00000000 VJTU 1 Mu1.0106 In1.007 0.10238611 0.00000385 -0.00000365 0.00000000 VJTU 1 Mu1.0107 In1.007 0.10648613 0.00001439 -0.00001211 0.00000000 VJTU 1 Mu1.0108 In1.007 0.11361560 -0.00000443 0.00000038 0.00000000 VJTU 1 Mu1.0109 In1.007 0.11794321 0.00001622 -0.00000619 0.00000000 VJTU 1 Mu1.0110 In1.007 0.12173375 0.00000216 -0.00000356 0.00000000 VJTU 1 Mu1.0111 In1.007 0.12631105 -0.00005247 0.00003518 0.00000000 VJTU 1 Mu1.0112 In1.007 0.12747523 0.00000823 -0.00000434 0.00000000 VJTU 1 Mu1.0113 In1.007 0.12916560 -0.00006625 0.00005080 0.00000000 VJTU 1 Mu1.0114 In1.007 0.12962413 0.00001817 -0.00001478 0.00000000 VJTU 1 Mu1.0115 In1.007 0.13003894 0.00005768 -0.00004093 0.00000000 VJTU 1 Mu1.0116 In1.007 0.13112301 0.00001363 -0.00001071 0.00000000 VJTU 1 Mu1.0117 In1.007 0.13142043 -0.00002107 0.00001142 0.00000000 VJTU 1 Mu1.0118 In1.007 0.13342550 -0.00000322 0.00000671 0.00000000 VJTU 1 Mu1.0119 In1.007 0.13786266 -0.00002126 0.00001576 0.00000000 VJTU 1 Mu1.0120 In1.007 0.13927150 -0.00000929 0.00000605 0.00000000 VJTU 1 Mu1.0121 In1.007 0.13975983 -0.00006448 0.00004645 0.00000000 VJTU 1 Mu1.0122 In1.007 0.14193759 -0.00000206 0.00000500 0.00000000 VJTU 1 Mu1.0123 In1.007 0.14804091 -0.00003846 0.00003017 0.00000000 VJTU 1 Mu1.0124 In1.007 0.14981588 -0.00000712 0.00001054 0.00000000 VJTU 1 Mu1.0125 In1.007 0.15108605 -0.00001459 0.00001558 0.00000000 VJTU 1 Mu1.0126 In1.007 0.15179230 -0.00001480 0.00001395 0.00000000 VJTU 1 Mu1.0127 In1.007 0.16106901 -0.00002654 0.00002170 0.00000000 VJTU 1 Mu1.0128 In1.007 0.16359875 0.00000686 -0.00000893 0.00000000 VJTU 1 Mu1.0129 In1.007 0.16714449 0.00000431 -0.00000372 0.00000000 VJTU 1 Mu1.0130 In1.007 0.17488982 0.00000221 -0.00000135 0.00000000 VJTU 1 Mu1.0131 In1.007 0.18313061 0.00001544 -0.00001244 0.00000000 VJTU 1 Mu1.0132 In1.007 0.18731289 -0.00003118 0.00002594 0.00000000 VJTU 1 Mu1.0133 In1.007 0.19260918 -0.00001342 0.00000885 0.00000000 VJTU 1 Mu1.0134 In1.007 0.19460044 0.00001263 -0.00000712 0.00000000 VJTU 1 Mu1.0135 In1.007 0.19781687 -0.00000479 0.00000556 0.00000000 VJTU 1 Mu1.0136 In1.007 0.20236328 0.00001779 -0.00000922 0.00000000 VJTU 1 Mu1.0137 In1.007 0.20459272 0.00001535 -0.00001330 0.00000000 VJTU 1 Mu1.0138 In1.007 0.20493820 0.00001436 -0.00001276 0.00000000 VJTU 1 Mu1.0139 In1.007 0.20933668 -0.00001856 0.00001805 0.00000000 VJTU 1 Mu1.0140 In1.007 0.21445477 -0.00000773 0.00000517 0.00000000 VJTU 1 Mu1.0141 In1.007 0.21621102 -0.00000892 0.00001114 0.00000000 VJTU 1 Mu1.0142 In1.007 0.21688002 0.00000608 -0.00000595 0.00000000 VJTU 1 Mu1.0143 In1.007 0.21906949 0.00000386 -0.00000806 0.00000000 VJTU 1 Mu1.0144 In1.007 0.22532472 -0.00001343 0.00001155 0.00000000 VJTU 1 Mu1.0145 In1.007 0.22728210 -0.00001813 0.00001830 0.00000000 VJTU 1 Mu1.0146 In1.007 0.22822798 0.00003767 -0.00004900 0.00000000 VJTU 1 Mu1.0147 In1.007 0.23019147 -0.00005324 0.00008092 0.00000000 VJTU 1 Mu1.0148 In1.007 0.23195075 -0.00016802 0.00019861 -0.00000003 VJTU 1 Mu1.0149 In1.007 0.23216399 0.00004155 -0.00006733 0.00000000 VJTU 1 Mu1.0150 In1.007 0.23281467 -0.00000010 -0.00000491 0.00000000 VJTU 1 Mu1.0151 In1.007 0.23307581 0.00004914 -0.00004492 0.00000000 VJTU 1 Mu1.0152 In1.007 0.23428753 0.00000563 0.00001749 0.00000000 VJTU 1 Mu1.0153 In1.007 0.23547112 -0.00000649 0.00000237 0.00000000 VJTU 1 Mu1.0154 In1.007 0.23661480 -0.00001112 -0.00000180 0.00000000 VJTU 1 Mu1.0155 In1.007 0.23730693 -0.00000681 -0.00001671 0.00000000 VJTU 1 Mu1.0156 In1.007 0.23958509 0.00000002 0.00000254 0.00000000 VJTU 1 Mu1.0157 In1.007 0.24175202 0.00001874 -0.00002340 0.00000000 VJTU 1 Mu1.0158 In1.007 0.24360217 0.00003710 -0.00004546 0.00000000 VJTU 1 Mu1.0159 In1.007 0.24442831 -0.00005024 0.00005985 0.00000000 VJTU 1 Mu1.0160 In1.007 0.24541193 0.00003091 -0.00004651 0.00000000 VJTU 1 Mu1.0161 In1.007 0.24759820 0.00003181 -0.00003634 0.00000000 VJTU 1 Mu1.0162 In1.007 0.24886323 -0.00001518 0.00001811 0.00000000 VJTU 1 Mu1.0163 In1.007 0.25120287 -0.00002608 0.00003546 0.00000000 VJTU 1 Mu1.0164 In1.007 0.25264479 -0.00001432 0.00002312 0.00000000 VJTU 1 Mu1.0165 In1.007 0.25410442 -0.00004290 0.00006001 0.00000000 VJTU 1 Mu1.0166 In1.007 0.25578192 0.00002503 -0.00003712 0.00000000 VJTU 1 Mu1.0167 In1.007 0.25871243 -0.00003886 0.00005076 0.00000000 VJTU 1 Mu1.0168 In1.007 0.25972278 0.00001322 -0.00002009 0.00000000 VJTU 1 Mu1.0169 In1.007 0.26240158 -0.00001053 0.00001348 0.00000000 VJTU 1 Mu1.0170 In1.007 0.26707039 0.00003431 -0.00005603 0.00000000 VJTU 1 Mu1.0171 In1.007 0.27013552 -0.00000379 0.00000363 0.00000000 VJTU 1 Mu1.0172 In1.007 0.27103053 -0.00004451 0.00005738 0.00000000 VJTU 1 Mu1.0173 In1.007 0.27192270 0.00013736 -0.00017491 -0.00000002 VJTU 1 Mu1.0174 In1.007 0.27286344 -0.00013019 0.00018920 -0.00000002 VJTU 1 Mu1.0175 In1.007 0.27306565 -0.00004592 0.00003983 0.00000000 VJTU 1 Mu1.0176 In1.007 0.27336828 0.00057725 -0.00080569 -0.00000047 VJTU 1 Mu1.0177 In1.007 0.27360585 0.00013359 -0.00016666 -0.00000002 VJTU 1 Mu1.0178 In1.007 0.27439129 0.00006703 -0.00007772 -0.00000001 VJTU 1 Mu1.0179 In1.007 0.27605704 0.00006427 -0.00005122 0.00000000 VJTU 1 Mu1.0180 In1.007 0.27640075 0.00010203 -0.00009959 -0.00000001 VJTU 1 Mu1.0181 In1.007 0.27833343 -0.00000293 0.00000110 0.00000000 VJTU 1 Mu1.0182 In1.007 0.27918591 -0.00002208 0.00002828 0.00000000 VJTU 1 Mu1.0183 In1.007 0.27961455 0.00001489 -0.00001375 0.00000000 VJTU 1 Mu1.0184 In1.007 0.28069784 -0.00002386 0.00002990 0.00000000 VJTU 1 Mu1.0185 In1.007 0.28094444 0.00004321 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VJTIP 2 Mu2.0001 In2.003 In1.010 -0.01273227 -0.00001225 -0.00000022 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.010 -0.00556044 0.00001458 0.00000004 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.010 0.01196683 -0.00000630 -0.00000231 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.010 0.02612743 -0.00001159 0.00000162 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.010 0.05192394 0.00004717 -0.00002754 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.010 0.05539294 -0.00000143 0.00000175 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.010 0.08179759 -0.00001968 0.00001095 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.010 0.12386387 -0.00001805 0.00001344 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.010 0.27496693 0.00000687 -0.00000049 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.010 0.29153613 0.00002050 -0.00003007 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.011 -0.03251348 0.00000555 0.00000140 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.011 -0.02534166 0.00000883 0.00000141 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.011 -0.00781439 0.00000176 0.00000025 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.011 0.00634622 -0.00001852 0.00000079 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.011 0.03214273 0.00000631 -0.00000081 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.011 0.03561172 0.00001065 -0.00000275 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.011 0.06201638 -0.00000114 0.00000028 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.011 0.10408266 -0.00001733 0.00001374 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.011 0.25518572 0.00002350 -0.00003248 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.011 0.27175491 0.00004551 -0.00006472 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.012 -0.09773351 -0.00000944 -0.00001342 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.012 -0.09056169 0.00000721 0.00001141 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.012 -0.07303442 0.00000633 -0.00001457 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.012 -0.05887382 0.00001598 0.00000330 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.012 -0.03307731 0.00000686 0.00000110 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.012 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VJTIP 2 Mu2.0009 In2.003 In1.015 0.12971717 -0.00001457 0.00001237 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.015 0.14628636 -0.00006695 0.00005590 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.015 0.19868300 -0.00010151 0.00011478 -0.00000001 VJTIP 2 Mu2.0012 In2.003 In1.015 0.20600799 -0.00022655 0.00027891 -0.00000006 VJTIP 2 Mu2.0013 In2.003 In1.015 0.21291637 -0.00015727 0.00018439 -0.00000003 VJTIP 2 Mu2.0014 In2.003 In1.015 0.21660590 0.00019611 -0.00023542 -0.00000005 VJTIP 2 Mu2.0015 In2.003 In1.015 0.23025414 -0.00020279 0.00026230 -0.00000005 VJTIP 2 Mu2.0016 In2.003 In1.015 0.25675785 -0.00113749 0.00156214 -0.00000178 VJTIP 2 Mu2.0017 In2.003 In1.015 0.25980753 -0.00031498 0.00043043 -0.00000014 VJTIP 2 Mu2.0018 In2.003 In1.015 0.26774018 -0.00012774 0.00017415 -0.00000002 VJTIP 2 Mu2.0019 In2.003 In1.015 0.27971818 -0.00096890 0.00131557 -0.00000127 VJTIP 2 Mu2.0020 In2.003 In1.015 0.28108306 -0.00021023 0.00028984 -0.00000006 VJTIP 2 Mu2.0021 In2.003 In1.015 0.28957555 0.00045072 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0.19034678 -0.00003275 0.00003407 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.016 0.19403632 -0.00001867 0.00003372 0.00000000 VJTIP 2 Mu2.0015 In2.003 In1.016 0.20768456 0.00012111 -0.00014591 -0.00000002 VJTIP 2 Mu2.0016 In2.003 In1.016 0.23418826 0.00016111 -0.00020026 -0.00000003 VJTIP 2 Mu2.0017 In2.003 In1.016 0.23723795 0.00029673 -0.00039236 -0.00000012 VJTIP 2 Mu2.0018 In2.003 In1.016 0.24517059 -0.00034025 0.00043843 -0.00000015 VJTIP 2 Mu2.0019 In2.003 In1.016 0.25714859 0.00029013 -0.00040633 -0.00000012 VJTIP 2 Mu2.0020 In2.003 In1.016 0.25851347 -0.00009582 0.00015688 -0.00000002 VJTIP 2 Mu2.0021 In2.003 In1.016 0.26700596 -0.00012004 0.00016148 -0.00000002 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.20229981 -0.00001762 -0.00002301 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.19512798 0.00000411 0.00000548 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.017 -0.17760072 0.00001592 0.00001578 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.017 -0.16344011 0.00002750 0.00002050 0.00000000 VJTIP 2 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0.00021388 -0.00000004 VJTIP 2 Mu2.0018 In2.003 In1.017 0.22342240 -0.00044382 0.00057521 -0.00000026 VJTIP 2 Mu2.0019 In2.003 In1.017 0.23540040 -0.00054219 0.00070923 -0.00000038 VJTIP 2 Mu2.0020 In2.003 In1.017 0.23676528 -0.00005763 0.00008014 0.00000000 VJTIP 2 Mu2.0021 In2.003 In1.017 0.24525777 0.00011233 -0.00014791 -0.00000002 VJTIP 2 Mu2.0022 In2.003 In1.017 0.28380410 -0.00004556 0.00011477 -0.00000001 VJTIP 2 Mu2.0023 In2.003 In1.017 0.28729721 -0.00007771 0.00012321 -0.00000001 VJTIP 2 Mu2.0024 In2.003 In1.017 0.29741857 0.00004620 -0.00006592 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.007 0.00889429 -0.00000992 0.00000012 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 0.01606612 0.00002217 -0.00000328 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 0.03359338 -0.00001531 0.00000308 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 0.04775399 -0.00003031 0.00001382 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.07355050 0.00006170 -0.00004726 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 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In1.014 -0.82163524 0.00004809 0.00009086 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.014 -0.81816624 -0.00004424 -0.00002773 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.014 -0.79176159 -0.00001996 -0.00004802 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.014 -0.74969531 -0.00008410 -0.00005647 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.014 -0.59859225 -0.00021328 -0.00027388 0.00000006 VJTIP 2 Mu2.0010 In2.006 In1.014 -0.58202305 -0.00029347 -0.00037075 0.00000011 VJTIP 2 Mu2.0011 In2.006 In1.014 -0.52962642 -0.00086238 -0.00109980 0.00000095 VJTIP 2 Mu2.0012 In2.006 In1.014 -0.52230142 -0.00001096 -0.00002443 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.014 -0.51539305 0.00052223 0.00066614 0.00000035 VJTIP 2 Mu2.0014 In2.006 In1.014 -0.51170351 0.00019038 0.00029959 0.00000006 VJTIP 2 Mu2.0015 In2.006 In1.014 -0.49805527 -0.00048339 -0.00060528 0.00000029 VJTIP 2 Mu2.0016 In2.006 In1.014 -0.47155157 -0.00024040 -0.00027059 0.00000007 VJTIP 2 Mu2.0017 In2.006 In1.014 -0.46850188 -0.00046937 -0.00068857 0.00000032 VJTIP 2 Mu2.0018 In2.006 In1.014 -0.46056924 0.00178178 0.00236320 0.00000421 VJTIP 2 Mu2.0019 In2.006 In1.014 -0.44859124 0.00022414 0.00032227 0.00000007 VJTIP 2 Mu2.0020 In2.006 In1.014 -0.44722636 -0.00042014 -0.00057050 0.00000024 VJTIP 2 Mu2.0021 In2.006 In1.014 -0.43873387 0.00012578 0.00015841 0.00000002 VJTIP 2 Mu2.0022 In2.006 In1.014 -0.40018754 0.00059481 0.00085796 0.00000051 VJTIP 2 Mu2.0023 In2.006 In1.014 -0.39669442 0.00089602 0.00130309 0.00000117 VJTIP 2 Mu2.0024 In2.006 In1.014 -0.38657307 0.00000550 0.00002379 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.015 -0.90727071 0.00003238 0.00005654 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.015 -0.90009889 -0.00002771 -0.00004598 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.015 -0.88257162 0.00002135 0.00003149 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.015 -0.86841102 0.00002052 0.00005715 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.015 -0.84261451 0.00003004 -0.00000572 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.015 -0.83914551 0.00006113 0.00005630 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.015 -0.81274085 -0.00003362 -0.00007321 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.015 -0.77067457 -0.00001461 -0.00004867 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.015 -0.61957151 -0.00004118 -0.00003209 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.015 -0.60300232 0.00012721 0.00015665 0.00000002 VJTIP 2 Mu2.0011 In2.006 In1.015 -0.55060568 0.00040856 0.00056660 0.00000023 VJTIP 2 Mu2.0012 In2.006 In1.015 -0.54328069 -0.00002371 -0.00005362 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.015 -0.53637232 0.00051698 0.00071396 0.00000037 VJTIP 2 Mu2.0014 In2.006 In1.015 -0.53268278 -0.00032786 -0.00041157 0.00000013 VJTIP 2 Mu2.0015 In2.006 In1.015 -0.51903454 0.00015296 0.00020503 0.00000003 VJTIP 2 Mu2.0016 In2.006 In1.015 -0.49253083 0.00130666 0.00185063 0.00000242 VJTIP 2 Mu2.0017 In2.006 In1.015 -0.48948115 0.00039401 0.00053657 0.00000021 VJTIP 2 Mu2.0018 In2.006 In1.015 -0.48154850 -0.00051016 -0.00062928 0.00000032 VJTIP 2 Mu2.0019 In2.006 In1.015 -0.46957051 -0.00106606 -0.00171817 0.00000183 VJTIP 2 Mu2.0020 In2.006 In1.015 -0.46820562 0.00002752 0.00012665 0.00000000 VJTIP 2 Mu2.0021 In2.006 In1.015 -0.45971313 -0.00058935 -0.00078446 0.00000046 VJTIP 2 Mu2.0022 In2.006 In1.015 -0.42116681 0.00045006 0.00050523 0.00000023 VJTIP 2 Mu2.0023 In2.006 In1.015 -0.41767369 -0.00028422 -0.00050118 0.00000014 VJTIP 2 Mu2.0024 In2.006 In1.015 -0.40755234 0.00006868 0.00008784 0.00000001 VJTIP 2 Mu2.0001 In2.006 In1.016 -0.92984030 -0.00002687 -0.00000370 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.016 -0.92266848 0.00003769 0.00002522 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.016 -0.90514121 -0.00000090 -0.00001224 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.016 -0.89098060 -0.00011655 -0.00010915 0.00000001 VJTIP 2 Mu2.0005 In2.006 In1.016 -0.86518409 0.00005731 0.00001143 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.016 -0.86171510 -0.00004580 -0.00005325 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.016 -0.83531044 -0.00004629 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In1.016 -0.49077521 -0.00131095 -0.00174297 0.00000228 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.48228272 -0.00052085 -0.00064151 0.00000033 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.44373639 0.00103136 0.00110680 0.00000114 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.44024328 0.00140853 0.00166246 0.00000234 VJTIP 2 Mu2.0024 In2.006 In1.016 -0.43012192 -0.00014738 -0.00023724 0.00000003 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.95158849 0.00003418 0.00001765 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.94441667 -0.00001641 -0.00001351 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.92688940 0.00000976 0.00002772 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.91272879 0.00000491 0.00000653 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.88693229 0.00003567 0.00006231 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.88346329 0.00001465 0.00004037 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.85705863 -0.00001465 -0.00008214 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.81499235 -0.00004474 -0.00001743 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.017 -0.66388929 -0.00013602 -0.00020573 0.00000003 VJTIP 2 Mu2.0010 In2.006 In1.017 -0.64732010 -0.00010507 -0.00013451 0.00000001 VJTIP 2 Mu2.0011 In2.006 In1.017 -0.59492346 -0.00024146 -0.00036580 0.00000009 VJTIP 2 Mu2.0012 In2.006 In1.017 -0.58759847 -0.00006403 -0.00012139 0.00000001 VJTIP 2 Mu2.0013 In2.006 In1.017 -0.58069009 0.00058833 0.00081744 0.00000048 VJTIP 2 Mu2.0014 In2.006 In1.017 -0.57700056 0.00000145 -0.00001169 0.00000000 VJTIP 2 Mu2.0015 In2.006 In1.017 -0.56335232 -0.00018482 -0.00025708 0.00000005 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.53684861 0.00043345 0.00064902 0.00000028 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.53379893 0.00027320 0.00028852 0.00000008 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.52586628 0.00066750 0.00091171 0.00000061 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.51388828 -0.00052817 -0.00077703 0.00000041 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.51252340 -0.00032655 -0.00046458 0.00000015 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.50403091 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VJTIP 2 Mu2.0005 In2.007 In1.008 -0.08738162 0.00001200 0.00002041 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.008 -0.08391263 -0.00002604 -0.00001999 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.008 -0.05750797 -0.00000312 -0.00000475 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.01544169 -0.00001378 -0.00000076 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.008 0.13566137 0.00005033 -0.00003190 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 0.15223057 0.00004682 -0.00003469 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 0.20462720 0.00004650 -0.00001598 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.008 0.21195220 0.00007215 -0.00006263 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.008 0.21886057 -0.00030776 0.00034471 -0.00000011 VJTIP 2 Mu2.0014 In2.007 In1.008 0.22255011 -0.00015286 0.00019965 -0.00000003 VJTIP 2 Mu2.0015 In2.007 In1.008 0.23619835 0.00002479 0.00002721 0.00000000 VJTIP 2 Mu2.0016 In2.007 In1.008 0.26270205 -0.00047958 0.00069154 -0.00000033 VJTIP 2 Mu2.0017 In2.007 In1.008 0.26575174 -0.00089976 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0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.009 -0.36031144 -0.00003160 -0.00005810 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.009 -0.33380774 0.00016721 0.00024926 0.00000004 VJTIP 2 Mu2.0017 In2.008 In1.009 -0.33075806 -0.00036054 -0.00042447 0.00000015 VJTIP 2 Mu2.0018 In2.008 In1.009 -0.32282541 0.00002079 -0.00006821 0.00000000 VJTIP 2 Mu2.0019 In2.008 In1.009 -0.31084741 0.00017269 0.00024064 0.00000004 VJTIP 2 Mu2.0020 In2.008 In1.009 -0.30948253 -0.00048787 -0.00064978 0.00000032 VJTIP 2 Mu2.0021 In2.008 In1.009 -0.30099004 -0.00019915 -0.00030199 0.00000006 VJTIP 2 Mu2.0022 In2.008 In1.009 -0.26244371 -0.00027477 -0.00032375 0.00000009 VJTIP 2 Mu2.0023 In2.008 In1.009 -0.25895060 -0.00038654 -0.00047021 0.00000018 VJTIP 2 Mu2.0024 In2.008 In1.009 -0.24882924 -0.00003047 -0.00003400 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.81209157 0.00001252 0.00002372 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.80491975 0.00000487 0.00004738 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.010 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0.00004511 0.00000000 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.45939261 0.00017157 0.00023787 0.00000004 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.45802773 0.00025866 0.00036043 0.00000009 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.44953524 0.00014317 0.00024632 0.00000004 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.41098891 -0.00000082 0.00003696 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.40749580 -0.00062549 -0.00127895 0.00000080 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.39737444 0.00007183 0.00018044 0.00000001 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.91273892 -0.00000109 0.00000369 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.90556709 -0.00001340 -0.00001284 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.88803983 -0.00001679 -0.00001885 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.87387922 0.00004725 0.00005503 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.84808271 0.00001786 0.00002331 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.84461371 -0.00000454 -0.00001240 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.013 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0.00001196 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 -0.64866287 0.00006622 0.00011205 0.00000001 VJTIP 2 Mu2.0010 In2.008 In1.014 -0.63209367 0.00011248 0.00013793 0.00000002 VJTIP 2 Mu2.0011 In2.008 In1.014 -0.57969704 0.00038661 0.00053850 0.00000021 VJTIP 2 Mu2.0012 In2.008 In1.014 -0.57237205 0.00012403 0.00017430 0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.014 -0.56546367 0.00010402 0.00012474 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.014 -0.56177413 -0.00013515 -0.00018687 0.00000003 VJTIP 2 Mu2.0015 In2.008 In1.014 -0.54812589 0.00030994 0.00045041 0.00000014 VJTIP 2 Mu2.0016 In2.008 In1.014 -0.52162219 0.00071283 0.00092105 0.00000066 VJTIP 2 Mu2.0017 In2.008 In1.014 -0.51857250 0.00043702 0.00068673 0.00000030 VJTIP 2 Mu2.0018 In2.008 In1.014 -0.51063986 -0.00045782 -0.00067566 0.00000031 VJTIP 2 Mu2.0019 In2.008 In1.014 -0.49866186 -0.00051221 -0.00076620 0.00000039 VJTIP 2 Mu2.0020 In2.008 In1.014 -0.49729698 -0.00034375 -0.00051875 0.00000018 VJTIP 2 Mu2.0021 In2.008 In1.014 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0.00040505 0.00000010 VJTIP 2 Mu2.0024 In2.008 In1.016 -0.48019254 0.00002085 0.00002671 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.017 -1.00165911 -0.00001320 0.00001316 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.017 -0.99448729 -0.00000040 0.00002476 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.017 -0.97696002 -0.00000789 -0.00000562 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.017 -0.96279941 0.00000116 0.00001362 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.017 -0.93700291 -0.00000491 -0.00000814 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.017 -0.93353391 0.00000044 -0.00001797 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.017 -0.90712925 -0.00000621 0.00002870 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.017 -0.86506297 0.00000081 -0.00000138 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.017 -0.71395991 -0.00002968 -0.00004466 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.017 -0.69739072 0.00006438 0.00006216 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.017 -0.64499408 0.00004010 0.00006785 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.017 -0.63766909 -0.00004729 -0.00006702 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.017 -0.63076071 -0.00003694 -0.00004770 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.017 -0.62707118 -0.00019082 -0.00025749 0.00000005 VJTIP 2 Mu2.0015 In2.008 In1.017 -0.61342294 -0.00005067 -0.00009861 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.017 -0.58691923 0.00009304 0.00004043 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.017 -0.58386955 -0.00007772 0.00004628 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.017 -0.57593690 -0.00029219 -0.00051806 0.00000015 VJTIP 2 Mu2.0019 In2.008 In1.017 -0.56395891 -0.00000230 -0.00000883 0.00000000 VJTIP 2 Mu2.0020 In2.008 In1.017 -0.56259402 0.00012551 0.00018350 0.00000002 VJTIP 2 Mu2.0021 In2.008 In1.017 -0.55410153 -0.00005947 -0.00006715 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.017 -0.51555521 -0.00003768 -0.00008473 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.017 -0.51206209 -0.00002791 -0.00006529 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.017 -0.50194073 -0.00000388 -0.00001603 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.007 -0.18916455 0.00007268 0.00008455 0.00000001 VJTIP 2 Mu2.0002 In2.009 In1.007 -0.18199273 -0.00001472 -0.00001681 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.007 -0.16446546 -0.00006552 -0.00006858 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.007 -0.15030486 -0.00002679 -0.00002512 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.007 -0.12450835 -0.00001105 -0.00000876 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.007 -0.12103935 0.00003501 0.00002724 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.007 -0.09463469 -0.00001854 -0.00001257 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.007 -0.05256842 0.00000290 0.00000115 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.007 0.09853465 -0.00001249 0.00000928 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.007 0.11510384 0.00001099 -0.00000849 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.007 0.16750047 0.00009888 -0.00010219 -0.00000001 VJTIP 2 Mu2.0012 In2.009 In1.007 0.17482547 0.00010721 -0.00011451 -0.00000001 VJTIP 2 Mu2.0013 In2.009 In1.007 0.18173384 0.00038015 -0.00042036 -0.00000016 VJTIP 2 Mu2.0014 In2.009 In1.007 0.18542338 0.00003164 -0.00003539 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.007 0.19907162 0.00016676 -0.00019335 -0.00000003 VJTIP 2 Mu2.0016 In2.009 In1.007 0.22557532 0.00110050 -0.00138964 -0.00000153 VJTIP 2 Mu2.0017 In2.009 In1.007 0.22862501 0.00106747 -0.00136114 -0.00000145 VJTIP 2 Mu2.0018 In2.009 In1.007 0.23655766 0.00049621 -0.00064251 -0.00000032 VJTIP 2 Mu2.0019 In2.009 In1.007 0.24853565 0.00114548 -0.00151511 -0.00000174 VJTIP 2 Mu2.0020 In2.009 In1.007 0.24990054 0.00075002 -0.00099667 -0.00000075 VJTIP 2 Mu2.0021 In2.009 In1.007 0.25839303 -0.00009815 0.00013146 -0.00000001 VJTIP 2 Mu2.0022 In2.009 In1.007 0.29693935 -0.00029916 0.00042645 -0.00000013 VJTIP 2 Mu2.0001 In2.009 In1.008 -0.20727163 -0.00004179 -0.00005966 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.008 -0.20009980 -0.00000573 -0.00000778 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.008 -0.18257254 0.00001615 0.00002146 0.00000000 VJTIP 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0.00000058 VJTIP 2 Mu2.0018 In2.009 In1.009 -0.34347202 -0.00031657 -0.00037675 0.00000012 VJTIP 2 Mu2.0019 In2.009 In1.009 -0.33149403 -0.00124187 -0.00159348 0.00000198 VJTIP 2 Mu2.0020 In2.009 In1.009 -0.33012914 -0.00066255 -0.00084290 0.00000056 VJTIP 2 Mu2.0021 In2.009 In1.009 -0.32163665 -0.00002322 -0.00005164 0.00000000 VJTIP 2 Mu2.0022 In2.009 In1.009 -0.28309033 0.00030672 0.00037507 0.00000012 VJTIP 2 Mu2.0023 In2.009 In1.009 -0.27959721 -0.00020718 -0.00025652 0.00000005 VJTIP 2 Mu2.0024 In2.009 In1.009 -0.26947585 0.00010147 0.00012105 0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.83273818 0.00003721 0.00004645 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.82556636 0.00001575 0.00001862 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.010 -0.80803909 -0.00002110 -0.00003531 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.010 -0.79387849 0.00008757 0.00010752 0.00000001 VJTIP 2 Mu2.0005 In2.009 In1.010 -0.76808198 0.00003660 0.00004689 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.010 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0.00007767 0.00009502 0.00000001 VJTIP 2 Mu2.0022 In2.009 In1.012 -0.43163553 0.00007549 0.00012714 0.00000001 VJTIP 2 Mu2.0023 In2.009 In1.012 -0.42814241 0.00017785 0.00028248 0.00000005 VJTIP 2 Mu2.0024 In2.009 In1.012 -0.41802105 0.00007270 0.00009467 0.00000001 VJTIP 2 Mu2.0001 In2.009 In1.013 -0.93338553 -0.00003353 -0.00002937 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.013 -0.92621371 0.00001713 0.00001800 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.013 -0.90868644 -0.00004867 -0.00005238 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.013 -0.89452583 -0.00004193 -0.00004859 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.013 -0.86872932 -0.00001952 -0.00002324 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.013 -0.86526033 -0.00002835 -0.00003011 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.013 -0.83885567 0.00000904 0.00001127 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.013 -0.79678939 0.00000257 0.00000257 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.013 -0.64568633 0.00002415 0.00003724 0.00000000 VJTIP 2 Mu2.0010 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VJTIP 2 Mu2.0024 In2.009 In1.014 -0.45729030 -0.00000865 -0.00001997 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.015 -0.97798795 -0.00003553 -0.00004840 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.015 -0.97081612 -0.00012687 -0.00012171 0.00000002 VJTIP 2 Mu2.0003 In2.009 In1.015 -0.95328886 -0.00000510 -0.00001087 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.015 -0.93912825 0.00001402 0.00001463 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.015 -0.91333174 0.00003300 0.00004124 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.015 -0.90986275 -0.00001158 -0.00001191 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.015 -0.88345809 0.00001494 0.00001492 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.015 -0.84139181 -0.00000125 -0.00000365 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.015 -0.69028875 -0.00004885 -0.00006402 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.015 -0.67371955 -0.00003227 -0.00004050 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.015 -0.62132292 0.00041396 0.00057259 0.00000024 VJTIP 2 Mu2.0012 In2.009 In1.015 -0.61399792 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In2.009 In1.016 -1.00055753 -0.00009356 -0.00009498 0.00000001 VJTIP 2 Mu2.0002 In2.009 In1.016 -0.99338571 0.00003142 0.00003438 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.97585844 -0.00007341 -0.00008199 0.00000001 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.96169784 -0.00002806 -0.00003677 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.93590133 -0.00001543 -0.00001879 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.93243233 -0.00005936 -0.00006139 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.90602767 0.00001240 0.00002156 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.86396140 -0.00000484 -0.00000405 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.71285833 -0.00003080 -0.00002258 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.016 -0.69628914 0.00004150 0.00006108 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.016 -0.64389251 -0.00057611 -0.00079642 0.00000046 VJTIP 2 Mu2.0012 In2.009 In1.016 -0.63656751 -0.00004131 -0.00003837 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.016 -0.62965914 -0.00114431 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In1.017 -1.01513390 -0.00006304 -0.00006531 0.00000000 VJTIP 2 Mu2.0003 In2.009 In1.017 -0.99760663 0.00000713 0.00000473 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.017 -0.98344603 -0.00000230 -0.00000607 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.017 -0.95764952 0.00001524 0.00001667 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.017 -0.95418052 -0.00002370 -0.00002248 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.017 -0.92777586 0.00002122 0.00001582 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.017 -0.88570959 0.00000328 0.00000137 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.017 -0.73460653 0.00003782 0.00005001 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.017 -0.71803733 -0.00001780 -0.00001797 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.017 -0.66564070 0.00024514 0.00033258 0.00000008 VJTIP 2 Mu2.0012 In2.009 In1.017 -0.65831570 -0.00092759 -0.00130219 0.00000121 VJTIP 2 Mu2.0013 In2.009 In1.017 -0.65140733 -0.00018985 -0.00024715 0.00000005 VJTIP 2 Mu2.0014 In2.009 In1.017 -0.64771779 0.00073212 0.00102911 0.00000075 VJTIP 2 Mu2.0015 In2.009 In1.017 -0.63406955 -0.00012296 -0.00017020 0.00000002 VJTIP 2 Mu2.0016 In2.009 In1.017 -0.60756585 -0.00002635 0.00001050 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 -0.60451616 -0.00059050 -0.00079400 0.00000047 VJTIP 2 Mu2.0018 In2.009 In1.017 -0.59658351 -0.00021527 -0.00028404 0.00000006 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.58460552 0.00022688 0.00029681 0.00000007 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.58324063 -0.00001542 -0.00000478 0.00000000 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.57474814 -0.00001105 -0.00003603 0.00000000 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.53620182 0.00009274 0.00015085 0.00000001 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.53270870 0.00016281 0.00026320 0.00000004 VJTIP 2 Mu2.0024 In2.009 In1.017 -0.52258735 0.00012308 0.00018538 0.00000002 VJTIM 1 Mu1.0007 In1.004 In1.003 4.21593767 -0.11642214 0.02774183 -0.00322976 VJTIM 1 Mu1.0001 In1.009 In1.007 0.11155103 -0.00000360 0.00000190 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 0.14914440 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0.00000001 VJTIM 1 Mu1.0003 In1.011 In1.009 -0.48185550 0.00019962 0.00020319 0.00000004 VJTIM 1 Mu1.0004 In1.011 In1.009 -0.45707017 0.00001672 0.00002817 0.00000000 VJTIM 1 Mu1.0005 In1.011 In1.009 -0.45520383 -0.00031686 -0.00036665 0.00000012 VJTIM 1 Mu1.0006 In1.011 In1.009 -0.45239141 -0.00042090 -0.00047898 0.00000020 VJTIM 1 Mu1.0007 In1.011 In1.009 -0.44438604 -0.00041138 -0.00043509 0.00000018 VJTIM 1 Mu1.0008 In1.011 In1.009 -0.24030141 0.00000955 0.00000713 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.009 -0.22449983 0.00001803 -0.00001794 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.009 -0.22390494 0.00001022 -0.00001835 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.009 -0.22081447 0.00001585 0.00001782 0.00000000 VJTIM 1 Mu1.0012 In1.011 In1.009 -0.17849002 -0.00003195 -0.00002714 0.00000000 VJTIM 1 Mu1.0013 In1.011 In1.009 -0.17584584 0.00002718 -0.00001388 0.00000000 VJTIM 1 Mu1.0014 In1.011 In1.009 -0.17532293 0.00004620 -0.00000055 0.00000000 VJTIM 1 Mu1.0015 In1.011 In1.009 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0.00047362 0.00040746 0.00000019 VJTIM 1 Mu1.0020 In1.011 In1.010 0.05925642 -0.00005665 0.00000856 0.00000000 VJTIM 1 Mu1.0021 In1.011 In1.010 0.06045470 0.00023165 -0.00007027 -0.00000002 VJTIM 1 Mu1.0001 In1.012 In1.007 -0.03699417 -0.00010166 -0.00002252 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.007 0.00059920 -0.00014754 0.00000055 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.007 0.03295414 0.00020176 -0.00002887 -0.00000001 VJTIM 1 Mu1.0004 In1.012 In1.007 0.05773947 -0.00001182 0.00000441 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.007 0.05960582 -0.00010683 0.00005073 -0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.007 0.06241823 0.00009360 -0.00004332 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.007 0.07042360 -0.00032742 0.00010246 -0.00000003 VJTIM 1 Mu1.0008 In1.012 In1.007 0.27450824 -0.00003738 0.00004145 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.007 0.29030982 0.00003555 -0.00003921 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.007 0.29090470 -0.00002750 0.00002797 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.007 0.29399518 0.00006210 -0.00006852 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.008 -0.05510124 -0.00001611 -0.00000057 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.008 -0.01750787 -0.00001281 0.00000093 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.008 0.01484707 -0.00010322 0.00001585 0.00000000 VJTIM 1 Mu1.0004 In1.012 In1.008 0.03963240 -0.00006811 0.00001628 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.008 0.04149874 0.00001085 0.00000241 0.00000000 VJTIM 1 Mu1.0006 In1.012 In1.008 0.04431116 0.00066637 -0.00017250 -0.00000011 VJTIM 1 Mu1.0007 In1.012 In1.008 0.05231653 0.00014094 -0.00007888 -0.00000001 VJTIM 1 Mu1.0008 In1.012 In1.008 0.25640117 -0.00000337 -0.00000765 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.008 0.27220275 0.00000435 0.00000135 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.008 0.27279763 -0.00000299 0.00000894 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.008 0.27588811 0.00001983 -0.00000424 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.009 -0.61702385 0.00030945 0.00030011 0.00000009 VJTIM 1 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0.00007229 0.00000000 VJTIM 1 Mu1.0015 In1.012 In1.009 -0.23896647 -0.00001425 -0.00001657 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.009 -0.22108175 -0.00019047 -0.00019354 0.00000004 VJTIM 1 Mu1.0017 In1.012 In1.009 -0.21911754 -0.00012824 -0.00011963 0.00000002 VJTIM 1 Mu1.0018 In1.012 In1.009 -0.17183442 -0.00004580 -0.00004333 0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.009 -0.17109660 -0.00024844 -0.00021686 0.00000005 VJTIM 1 Mu1.0020 In1.012 In1.009 0.05758034 -0.00010965 0.00002689 0.00000000 VJTIM 1 Mu1.0021 In1.012 In1.009 0.05877862 0.00021291 -0.00006669 -0.00000001 VJTIM 1 Mu1.0001 In1.012 In1.010 -0.68056780 0.00007044 0.00005193 0.00000000 VJTIM 1 Mu1.0002 In1.012 In1.010 -0.64297442 0.00006583 0.00003552 0.00000000 VJTIM 1 Mu1.0003 In1.012 In1.010 -0.61061949 0.00014327 0.00026890 0.00000004 VJTIM 1 Mu1.0004 In1.012 In1.010 -0.58583416 0.00044269 0.00046134 0.00000020 VJTIM 1 Mu1.0005 In1.012 In1.010 -0.58396781 0.00029050 0.00033720 0.00000010 VJTIM 1 Mu1.0006 In1.012 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0.00000000 VJTIM 1 Mu1.0019 In1.012 In1.010 -0.23464055 0.00011534 0.00030402 0.00000004 VJTIM 1 Mu1.0020 In1.012 In1.010 -0.00596361 -0.00057921 -0.00002021 0.00000001 VJTIM 1 Mu1.0021 In1.012 In1.010 -0.00476533 0.00020589 0.00000494 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.70034901 0.00036388 0.00031799 0.00000012 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.66275564 0.00055087 0.00049010 0.00000027 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.63040070 -0.00123737 -0.00117206 0.00000145 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.60561537 0.00004102 0.00005858 0.00000000 VJTIM 1 Mu1.0005 In1.012 In1.011 -0.60374903 -0.00011478 -0.00008542 0.00000001 VJTIM 1 Mu1.0006 In1.012 In1.011 -0.60093661 -0.00019018 -0.00022445 0.00000004 VJTIM 1 Mu1.0007 In1.012 In1.011 -0.59293124 0.00204266 0.00196986 0.00000402 VJTIM 1 Mu1.0008 In1.012 In1.011 -0.38884660 -0.00004860 -0.00003959 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.011 -0.37304502 -0.00003730 -0.00007528 0.00000000 VJTIM 1 Mu1.0010 In1.012 In1.011 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0.00000000 VJTIM 1 Mu1.0004 In1.013 In1.008 0.02398630 -0.00004013 0.00000618 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.008 0.02585264 0.00007417 -0.00000376 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.008 0.02866506 0.00006826 -0.00001810 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.008 0.03667043 -0.00071449 0.00014479 -0.00000010 VJTIM 1 Mu1.0008 In1.013 In1.008 0.24075507 0.00007451 -0.00005751 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.008 0.25655665 -0.00008757 0.00007724 -0.00000001 VJTIM 1 Mu1.0010 In1.013 In1.008 0.25715153 0.00006698 -0.00006448 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.008 0.26024201 -0.00013551 0.00011144 -0.00000002 VJTIM 1 Mu1.0001 In1.013 In1.009 -0.63266995 0.00000547 0.00001596 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.009 -0.59507657 -0.00000490 0.00001099 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.009 -0.56272164 -0.00009033 -0.00011800 0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.009 -0.53793631 0.00002868 0.00004557 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.009 -0.53606996 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0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.33951423 -0.00009827 -0.00010575 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.33793773 0.00003292 0.00003950 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.32005302 -0.00024209 -0.00026693 0.00000006 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.31808881 0.00021302 0.00022947 0.00000005 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.27080568 -0.00048080 -0.00054134 0.00000026 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.27006787 -0.00038744 -0.00043061 0.00000017 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.04139092 0.00006252 0.00001666 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.04019265 0.00001619 0.00000442 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.78121514 -0.00010300 -0.00011506 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.74362177 -0.00014315 -0.00016643 0.00000002 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.71126683 0.00130924 0.00130542 0.00000171 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.68648150 -0.00000027 0.00000108 0.00000000 VJTIM 1 Mu1.0005 In1.013 In1.012 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0.00000514 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.69742052 0.00070055 0.00077220 0.00000054 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.49333589 0.00016928 0.00015506 0.00000003 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.47753431 0.00004286 0.00006300 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.47693943 -0.00000220 0.00002088 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.47384895 -0.00018657 -0.00019165 0.00000004 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.43152450 -0.00009612 -0.00009354 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.42888032 0.00003666 0.00001237 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.42835741 -0.00004853 -0.00008541 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.42678092 0.00003383 0.00004720 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.40889620 -0.00013872 -0.00016135 0.00000002 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.40693199 0.00033177 0.00044326 0.00000015 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.35964887 -0.00005137 -0.00007254 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 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1 Mu1.0011 In1.014 In1.013 -0.48949505 0.00006960 0.00014521 0.00000001 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.44717060 -0.00000334 -0.00006255 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.44452642 -0.00007573 -0.00005937 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44400351 0.00014728 0.00015860 0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.44242702 -0.00004048 -0.00004279 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42454230 0.00023027 0.00026149 0.00000006 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42257809 0.00015910 0.00015057 0.00000002 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.37529497 0.00046110 0.00056435 0.00000026 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.37455715 -0.00018003 -0.00019341 0.00000003 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.14588021 -0.00022440 -0.00015921 0.00000004 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.14468193 -0.00020446 -0.00014289 0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.09724269 -0.00019192 -0.00009718 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.05964931 -0.00028012 -0.00009317 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.007 -0.02729438 -0.00025305 -0.00003723 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 -0.00250905 -0.00000386 0.00000009 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.007 -0.00064270 -0.00041315 -0.00000144 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 0.00216972 0.00031263 -0.00000347 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 0.01017509 0.00042023 -0.00002329 -0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.007 0.21425972 -0.00013323 0.00012780 -0.00000002 VJTIM 1 Mu1.0009 In1.015 In1.007 0.23006130 0.00006798 -0.00006056 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.23065619 -0.00005862 0.00005112 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.23374666 0.00023393 -0.00023361 -0.00000005 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27607111 -0.00031104 0.00033035 -0.00000010 VJTIM 1 Mu1.0013 In1.015 In1.007 0.27871529 0.00033580 -0.00033652 -0.00000011 VJTIM 1 Mu1.0014 In1.015 In1.007 0.27923820 -0.00018548 0.00017817 -0.00000003 VJTIM 1 Mu1.0015 In1.015 In1.007 0.28081469 0.00016106 -0.00017013 -0.00000003 VJTIM 1 Mu1.0016 In1.015 In1.007 0.29869941 0.00016537 -0.00016598 -0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.11534976 0.00000128 0.00003231 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.07775639 0.00001739 0.00004289 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.04540145 0.00015032 0.00004974 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.02061612 -0.00014803 -0.00002173 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.01874977 -0.00043797 -0.00004729 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.008 -0.01593736 0.00131077 0.00013709 0.00000018 VJTIM 1 Mu1.0007 In1.015 In1.008 -0.00793199 -0.00028203 -0.00001539 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.19615265 0.00002686 -0.00006798 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.21195423 0.00003888 -0.00003026 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.21254911 0.00001923 -0.00001196 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.21563959 0.00000677 0.00005816 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.25796404 0.00001335 -0.00009064 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.008 0.26060821 -0.00005885 0.00005936 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.008 0.26113113 -0.00026429 0.00026543 -0.00000007 VJTIM 1 Mu1.0015 In1.015 In1.008 0.26270762 0.00008246 -0.00005070 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.008 0.28059234 0.00017046 -0.00018076 -0.00000003 VJTIM 1 Mu1.0017 In1.015 In1.008 0.28255654 0.00012516 -0.00017103 -0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.67727236 0.00110852 0.00101855 0.00000113 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.63967899 0.00175463 0.00166872 0.00000293 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.60732405 0.00112969 0.00110128 0.00000124 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.58253872 -0.00002507 -0.00000712 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.58067238 0.00124751 0.00127316 0.00000159 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.57785996 -0.00108001 -0.00114697 0.00000124 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.56985459 -0.00183627 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In1.009 -0.00266817 0.00004547 0.00000114 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 -0.00146990 0.00034614 0.00000288 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.74081631 0.00007686 -0.00002164 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.70322294 0.00007215 -0.00011150 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.67086800 -0.00066759 -0.00071022 0.00000047 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.64608267 0.00056198 0.00058723 0.00000033 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.64421633 0.00117341 0.00115531 0.00000136 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.64140391 -0.00488905 -0.00497369 0.00002432 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.63339854 0.00122039 0.00138196 0.00000169 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.42931391 -0.00039477 -0.00040946 0.00000016 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.41351233 -0.00002533 -0.00002602 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.41291744 0.00007638 0.00001295 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.40982697 0.00033173 0.00044374 0.00000015 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.36750252 0.00012717 0.00004642 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.36485834 0.00001841 0.00012344 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.36433543 0.00032445 0.00038552 0.00000013 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.36275894 -0.00016536 -0.00018374 0.00000003 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.34487422 -0.00035804 -0.00039328 0.00000014 VJTIM 1 Mu1.0017 In1.015 In1.010 -0.34291001 -0.00000271 0.00022571 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.010 -0.29562689 0.00027699 0.00030746 0.00000009 VJTIM 1 Mu1.0019 In1.015 In1.010 -0.29488907 0.00045071 0.00021850 0.00000010 VJTIM 1 Mu1.0020 In1.015 In1.010 -0.06621213 -0.00282237 -0.00100588 0.00000284 VJTIM 1 Mu1.0021 In1.015 In1.010 -0.06501385 0.00022679 0.00007918 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.76059753 0.00099205 0.00088348 0.00000088 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.72300416 0.00155760 0.00143152 0.00000223 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.69064922 0.00045332 0.00044024 0.00000020 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.66586389 -0.00009455 -0.00008239 0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.66399754 -0.00016547 -0.00014653 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.66118513 -0.00015364 -0.00017044 0.00000003 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.65317976 -0.00070452 -0.00069156 0.00000049 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.44909512 -0.00000269 0.00003079 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.43329354 -0.00021590 -0.00024649 0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.43269866 0.00022326 0.00023658 0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.42960818 -0.00005308 -0.00012166 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.38728373 0.00022101 0.00029420 0.00000007 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.38463956 -0.00037120 -0.00041342 0.00000015 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.38411664 0.00024830 0.00027303 0.00000007 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.38254015 -0.00015896 -0.00018114 0.00000003 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.36465543 0.00000479 0.00001085 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.36269123 0.00006654 0.00009172 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.31540810 -0.00012363 -0.00014167 0.00000002 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.31467028 0.00000544 -0.00001528 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.08599334 -0.00034397 -0.00015604 0.00000005 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08479506 0.00051947 0.00022635 0.00000012 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.82581756 0.00007232 0.00001760 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.78822419 0.00019812 0.00010012 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.75586925 0.00024072 0.00024411 0.00000006 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.73108392 -0.00064632 -0.00061638 0.00000040 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.72921758 -0.00013992 -0.00010066 0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.72640516 0.00612136 0.00562326 0.00003442 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.71839979 -0.00053012 -0.00056600 0.00000030 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.51431515 -0.00017755 -0.00015766 0.00000003 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.49851357 -0.00011374 -0.00010409 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.49791869 -0.00005805 -0.00006888 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.49482821 0.00019328 0.00018958 0.00000004 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.45250376 0.00005624 0.00004980 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.44985959 -0.00004027 0.00000644 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.44933668 0.00005316 0.00008411 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.44776018 -0.00004143 -0.00005365 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.42987547 -0.00004569 -0.00006919 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.42791126 -0.00000569 -0.00033407 0.00000000 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.38062814 -0.00000226 0.00000195 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.37989032 -0.00014711 0.00007640 -0.00000001 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.15121337 -0.00070856 -0.00054172 0.00000038 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.15001510 0.00016372 0.00010771 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.84146366 0.00112203 0.00088869 0.00000100 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.80387029 0.00180267 0.00146920 0.00000265 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.77151535 0.00030700 0.00030917 0.00000009 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.74673002 -0.00025826 -0.00023134 0.00000006 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.74486368 -0.00123966 -0.00109197 0.00000135 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.74205126 0.00130013 0.00119373 0.00000155 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.73404589 -0.00046254 -0.00047697 0.00000022 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.52996125 -0.00013998 -0.00008620 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.51415967 -0.00021040 -0.00023283 0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.51356479 0.00016666 0.00015986 0.00000003 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.51047431 0.00013405 0.00005632 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.46814986 0.00008356 0.00014747 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.46550569 -0.00012744 -0.00012882 0.00000002 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46498278 0.00008828 0.00010793 0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.46340628 -0.00006305 -0.00007680 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.44552157 0.00037023 0.00041235 0.00000015 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.44355736 0.00027435 0.00030742 0.00000008 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.39627423 -0.00042130 -0.00048340 0.00000020 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.39553642 0.00028203 0.00028877 0.00000008 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.16685947 -0.00045793 -0.00038265 0.00000018 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.16566120 0.00042201 0.00031337 0.00000013 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.86508681 -0.00003184 -0.00012526 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.82749344 0.00003429 -0.00016005 -0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.79513850 0.00010114 0.00008321 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.77035317 -0.00056948 -0.00054239 0.00000031 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.76848683 -0.00102664 -0.00092871 0.00000095 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.76567441 0.00531246 0.00485197 0.00002578 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.75766904 -0.00032549 -0.00029722 0.00000010 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.55358440 -0.00049207 -0.00049617 0.00000024 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.53778283 -0.00028369 -0.00030913 0.00000009 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.53718794 -0.00016429 -0.00027346 0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.53409746 0.00058326 0.00061563 0.00000036 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.49177301 -0.00001556 -0.00000937 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.48912884 0.00004325 0.00017608 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.48860593 0.00043791 0.00047859 0.00000021 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.48702944 -0.00018503 -0.00021751 0.00000004 VJTIM 1 Mu1.0016 In1.015 In1.014 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Mu1.0008 In1.016 In1.007 0.19169014 -0.00002111 0.00001697 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.20749172 0.00003285 -0.00003201 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.20808660 0.00002515 -0.00002633 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.21117708 0.00002043 -0.00001879 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.25350153 -0.00016077 0.00018193 -0.00000003 VJTIM 1 Mu1.0013 In1.016 In1.007 0.25614570 0.00009341 -0.00007832 -0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.007 0.25666861 0.00015131 -0.00013870 -0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.007 0.25824511 0.00001370 -0.00002990 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.27612982 0.00018199 -0.00017725 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.007 0.27809403 -0.00039625 0.00039233 -0.00000016 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.13791934 0.00007728 0.00004543 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.10032597 0.00012143 0.00005098 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.06797104 0.00090601 0.00036411 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In1.011 -0.10856293 0.00021128 0.00010682 0.00000002 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.10736465 0.00006397 0.00003894 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.84838715 -0.00036235 -0.00031679 0.00000011 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.81079378 -0.00052857 -0.00047700 0.00000025 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.77843884 0.00302866 0.00277125 0.00000839 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.75365351 0.00003605 0.00000673 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.75178716 0.00042108 0.00046629 0.00000020 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.74897474 -0.00129151 -0.00123522 0.00000160 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.74096938 -0.00496692 -0.00466196 0.00002316 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.53688474 0.00006592 0.00004170 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.52108316 0.00008025 0.00011088 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.52048828 -0.00011910 -0.00015021 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.51739780 -0.00008668 -0.00001590 0.00000000 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0.00028168 0.00024674 0.00000007 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.76929961 0.00001083 -0.00000563 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.76743326 0.00026397 0.00023219 0.00000006 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.76462084 -0.00008937 -0.00004846 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.75661547 -0.00041753 -0.00037032 0.00000015 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.55253084 0.00007435 0.00009665 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.53672926 -0.00002712 -0.00001140 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.53613438 -0.00008915 -0.00003783 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.53304390 -0.00009427 -0.00012503 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.49071945 0.00002793 0.00012964 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.48807528 0.00007366 0.00007593 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.48755236 0.00008579 0.00009248 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.48597587 -0.00003761 -0.00005630 0.00000000 VJTIM 1 Mu1.0016 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0.00000953 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.57615399 0.00033208 0.00031404 0.00000010 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.56035241 0.00007673 0.00008440 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.55975753 -0.00010152 -0.00009458 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.55666705 -0.00050656 -0.00049415 0.00000025 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.51434260 0.00008822 0.00030023 0.00000003 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.51169843 0.00022602 0.00025914 0.00000006 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.51117551 -0.00020462 -0.00023385 0.00000005 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.50959902 0.00001842 -0.00003088 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.49171430 -0.00001829 -0.00004288 0.00000000 VJTIM 1 Mu1.0017 In1.016 In1.014 -0.48975010 0.00013993 0.00009288 0.00000001 VJTIM 1 Mu1.0018 In1.016 In1.014 -0.44246697 -0.00004621 -0.00004375 0.00000000 VJTIM 1 Mu1.0019 In1.016 In1.014 -0.44172916 -0.00006445 0.00002582 0.00000000 VJTIM 1 Mu1.0020 In1.016 In1.014 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0.00000423 0.00000410 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.04682682 -0.00000832 -0.00000111 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.04496048 -0.00010571 -0.00002449 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.04214806 0.00013542 0.00002703 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 -0.03414269 0.00000542 -0.00000052 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.16994194 -0.00000686 0.00000588 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.18574352 0.00005714 -0.00004551 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.18633841 -0.00003582 0.00002461 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.18942888 0.00001205 -0.00001153 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.23175333 0.00013626 -0.00015266 -0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.007 0.23439751 0.00013368 -0.00011734 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.007 0.23492042 -0.00007269 0.00008115 -0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.007 0.23649691 -0.00000037 0.00001470 0.00000000 VJTIM 1 Mu1.0016 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0.00033813 0.00032374 0.00000011 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.62217774 -0.00044806 -0.00044269 0.00000020 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.61417237 0.00012730 0.00016714 0.00000002 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.41008773 -0.00001070 -0.00002273 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.39428615 -0.00004868 -0.00005561 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.39369127 0.00005381 0.00005206 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.39060079 0.00001080 0.00000852 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.34827634 -0.00001996 -0.00015180 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.34563217 -0.00021932 -0.00024358 0.00000005 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.34510926 0.00011886 0.00014364 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.34353276 -0.00008348 -0.00006420 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.32564805 -0.00039559 -0.00039553 0.00000016 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.32368384 -0.00020566 -0.00018416 0.00000004 VJTIM 1 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0.00026448 0.00022821 0.00000006 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.83097145 -0.00184732 -0.00161097 0.00000298 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.82296608 0.00018678 0.00013050 0.00000002 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.61888145 0.00040381 0.00029906 0.00000012 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.60307987 0.00020295 0.00015585 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.60248499 0.00004588 0.00012721 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.59939451 -0.00033016 -0.00030666 0.00000010 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.55707006 -0.00029741 -0.00035980 0.00000011 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.55442589 0.00015577 -0.00007984 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.55390297 -0.00006909 -0.00009423 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.55232648 0.00007437 0.00008878 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.53444176 -0.00001802 -0.00003149 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.53247755 0.00007687 0.00007647 0.00000001 VJTIM 1 Mu1.0018 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0.00000787 -0.00000108 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.06775585 0.00001519 -0.00000490 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.10011078 0.00006582 -0.00003582 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.12489611 -0.00000011 -0.00000382 0.00000000 VJTIM 1 Mu1.0005 In2.004 In2.003 0.12676246 0.00049064 -0.00035257 -0.00000017 VJTIM 1 Mu1.0006 In2.004 In2.003 0.12957488 0.00004174 -0.00002722 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.13758024 -0.00011652 0.00008465 -0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.04610335 -0.00001278 -0.00000273 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 -0.00850997 -0.00001553 -0.00000062 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 0.02384496 -0.00007323 0.00001022 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.04863029 -0.00000263 -0.00000074 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.05049664 -0.00062298 0.00019123 -0.00000012 VJTIM 1 Mu1.0006 In2.005 In2.003 0.05330906 -0.00004409 0.00001106 0.00000000 VJTIM 1 Mu1.0007 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0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.20541742 0.00002709 -0.00002306 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.003 0.20806160 -0.00039014 0.00033539 -0.00000013 VJTIM 1 Mu1.0014 In2.009 In2.003 0.20858451 0.00028674 -0.00024556 -0.00000007 VJTIM 1 Mu1.0015 In2.009 In2.003 0.21016100 -0.00011942 0.00010321 -0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.003 0.22804572 -0.00028359 0.00025911 -0.00000007 VJTIM 1 Mu1.0017 In2.009 In2.003 0.23000993 -0.00026424 0.00024047 -0.00000006 VJTIM 1 Mu1.0018 In2.009 In2.003 0.27729305 0.00007266 -0.00006933 -0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27803087 -0.00008652 0.00008516 -0.00000001 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.78984344 -0.00042727 -0.00032151 0.00000014 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.75225007 -0.00062748 -0.00047607 0.00000030 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.71989513 -0.00003256 -0.00002844 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.69510981 -0.00016708 -0.00016016 0.00000003 VJTIM 1 Mu1.0005 In2.009 In2.004 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0.00000050 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.54070417 -0.00054315 -0.00057909 0.00000031 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.53912768 0.00025319 0.00026345 0.00000007 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.52124296 -0.00079793 -0.00082089 0.00000066 VJTIM 1 Mu1.0017 In2.009 In2.006 -0.51927875 -0.00076680 -0.00079505 0.00000061 VJTIM 1 Mu1.0018 In2.009 In2.006 -0.47199563 0.00010307 0.00008335 0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.006 -0.47125781 -0.00015690 -0.00015288 0.00000002 VJTIM 1 Mu1.0020 In2.009 In2.006 -0.24258087 0.00083083 0.00077939 0.00000065 VJTIM 1 Mu1.0021 In2.009 In2.006 -0.24138259 -0.00095937 -0.00089339 0.00000086 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.93266849 -0.00043680 -0.00028895 0.00000013 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.89507512 -0.00065974 -0.00045321 0.00000030 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.86272018 0.00002256 0.00001732 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.83793485 0.00005719 0.00004683 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 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VJTIM 1 Mu1.0018 In2.009 In2.007 -0.48747907 0.00000495 -0.00000556 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.007 -0.48674125 -0.00000128 0.00000139 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.007 -0.25806430 0.00042202 0.00040093 0.00000017 VJTIM 1 Mu1.0021 In2.009 In2.007 -0.25686603 -0.00058299 -0.00055378 0.00000032 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.96725568 0.00003481 0.00002916 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.92966231 0.00006473 0.00006341 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.89730737 -0.00001149 -0.00000887 0.00000000 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.87252204 -0.00004521 -0.00003991 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.87065569 -0.00041426 -0.00033530 0.00000014 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.86784327 0.00033137 0.00026502 0.00000009 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.85983791 0.00001617 0.00001518 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.65575327 -0.00000354 -0.00000777 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.63995169 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In2.001 In1.003 4.20578840 0.10568353 -0.02522860 -0.00266625 VJTIM 2 Mu2.0007 In2.001 In1.003 4.21355980 -0.10639584 0.02536331 -0.00269855 VJTIM 2 Mu2.0005 In2.001 In1.004 4.20130899 0.13663950 -0.03264977 -0.00446125 VJTIM 2 Mu2.0006 In2.001 In1.004 4.20280515 0.13712570 -0.03276332 -0.00449269 VJTIM 2 Mu2.0021 In2.002 In1.005 4.15815693 0.12057941 -0.02920319 -0.00352130 VJTIM 2 Mu2.0023 In2.002 In1.005 4.20750380 -0.13334883 0.03189814 -0.00425358 VJTIM 2 Mu2.0022 In2.002 In1.006 4.20435168 -0.12948422 0.03106150 -0.00402197 VJTIM 2 Mu2.0001 In2.003 In1.009 0.09256333 -0.00011555 0.00006214 -0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.009 0.12054856 -0.00001208 0.00000798 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.12869902 -0.00018235 0.00013261 -0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.009 0.16094993 0.00044308 -0.00041336 -0.00000018 VJTIM 2 Mu2.0005 In2.003 In1.009 0.18905098 -0.00013789 0.00015290 -0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.009 0.19054713 0.00019160 -0.00020396 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-0.00015840 0.00004607 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.011 0.07762477 0.00045484 -0.00022122 -0.00000010 VJTIM 2 Mu2.0005 In2.003 In1.011 0.10572581 -0.00027128 0.00017786 -0.00000005 VJTIM 2 Mu2.0006 In2.003 In1.011 0.10722196 0.00016479 -0.00011474 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.011 0.11349722 0.00070451 -0.00047852 -0.00000034 VJTIM 2 Mu2.0008 In2.003 In1.011 0.17572411 -0.00013732 0.00012914 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.05598187 -0.00002079 -0.00000633 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.02799664 0.00004690 0.00000878 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.01984617 -0.00002659 -0.00000277 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 0.01240474 0.00010871 -0.00000717 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 0.04050578 -0.00068367 0.00017843 -0.00000012 VJTIM 2 Mu2.0006 In2.003 In1.012 0.04200193 0.00005521 -0.00000389 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.012 0.04827718 0.00021522 -0.00005627 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.012 0.11050408 0.00249684 -0.00163498 -0.00000408 VJTIM 2 Mu2.0009 In2.003 In1.012 0.25457471 -0.00003323 0.00002873 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.012 0.27053293 -0.00003368 0.00003746 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.27120963 -0.00010328 0.00010494 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.012 0.27506071 -0.00005929 0.00005493 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.07162797 0.00001046 0.00000236 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.04364273 -0.00001486 -0.00000472 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.03549227 0.00000566 0.00000008 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 -0.00324136 0.00049623 0.00000914 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.013 0.02485968 -0.00001701 -0.00000628 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 0.02635583 0.00008523 -0.00000745 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 0.03263108 0.00076591 -0.00013929 -0.00000011 VJTIM 2 Mu2.0008 In2.003 In1.013 0.09485798 0.00008678 -0.00004919 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.013 0.23892862 -0.00008891 0.00007758 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.013 0.25488683 0.00012364 -0.00011379 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.25556354 -0.00010300 0.00009217 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.013 0.25941461 -0.00013329 0.00012359 -0.00000002 VJTIM 2 Mu2.0013 In2.003 In1.013 0.28866463 0.00017096 -0.00018321 -0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.09525112 0.00004030 0.00002185 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.06726589 -0.00013841 -0.00005839 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.05911542 0.00004368 0.00001575 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 -0.02686451 0.00011858 0.00001197 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 0.00123653 -0.00112890 0.00000820 -0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.014 0.00273268 0.00034906 -0.00000647 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.014 0.00900793 0.00019439 -0.00000729 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.07123483 0.00151454 -0.00066799 -0.00000101 VJTIM 2 Mu2.0009 In2.003 In1.014 0.21530546 -0.00010760 0.00008812 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.014 0.23126368 0.00008904 -0.00006999 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.014 0.23194038 -0.00016280 0.00014523 -0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.014 0.23579146 -0.00016979 0.00015089 -0.00000003 VJTIM 2 Mu2.0013 In2.003 In1.014 0.26504147 0.00033022 -0.00033311 -0.00000011 VJTIM 2 Mu2.0014 In2.003 In1.014 0.27930067 0.00006941 -0.00007349 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.014 0.28130123 -0.00017586 0.00018305 -0.00000003 VJTIM 2 Mu2.0016 In2.003 In1.014 0.28470775 -0.00042206 0.00040001 -0.00000017 VJTIM 2 Mu2.0017 In2.003 In1.014 0.29975224 -0.00008804 0.00010535 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.11623039 -0.00009079 -0.00005291 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.08824515 -0.00007297 -0.00003020 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.08009469 -0.00011312 -0.00004766 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.04784378 0.00001269 0.00000983 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.01974274 -0.00204104 -0.00024202 0.00000049 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.01824659 -0.00046093 -0.00004732 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.015 -0.01197133 0.00002947 0.00000416 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.015 0.05025556 -0.00088658 0.00028005 -0.00000025 VJTIM 2 Mu2.0009 In2.003 In1.015 0.19432620 0.00002899 -0.00002536 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.015 0.21028441 -0.00018528 0.00017161 -0.00000003 VJTIM 2 Mu2.0011 In2.003 In1.015 0.21096112 -0.00016362 0.00015950 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.015 0.21481219 0.00001748 -0.00001819 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.24406221 -0.00021342 0.00021343 -0.00000005 VJTIM 2 Mu2.0014 In2.003 In1.015 0.25832140 -0.00025389 0.00024948 -0.00000006 VJTIM 2 Mu2.0015 In2.003 In1.015 0.26032196 -0.00032209 0.00030304 -0.00000010 VJTIM 2 Mu2.0016 In2.003 In1.015 0.26372848 0.00023641 -0.00020980 -0.00000005 VJTIM 2 Mu2.0017 In2.003 In1.015 0.27877298 0.00025623 -0.00028846 -0.00000007 VJTIM 2 Mu2.0018 In2.003 In1.015 0.28094653 0.00013213 -0.00012320 -0.00000002 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.13879997 -0.00008993 -0.00007175 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.11081474 0.00001779 0.00000978 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.10266428 -0.00014697 -0.00009019 0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.07041337 0.00088355 0.00036881 0.00000033 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.04231232 0.00021617 0.00006269 0.00000001 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.04081617 0.00010371 0.00001503 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.03454092 0.00137333 0.00028320 0.00000039 VJTIM 2 Mu2.0008 In2.003 In1.016 0.02768598 -0.00023346 0.00004118 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.016 0.17175661 -0.00004698 0.00003931 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.016 0.18771483 0.00008071 -0.00007015 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.016 0.18839153 -0.00004439 0.00003616 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.19224261 -0.00006738 0.00006094 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.22149262 0.00000906 0.00001066 0.00000000 VJTIM 2 Mu2.0014 In2.003 In1.016 0.23575182 0.00010892 -0.00009819 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.016 0.23775238 -0.00006820 0.00006601 0.00000000 VJTIM 2 Mu2.0016 In2.003 In1.016 0.24115890 -0.00004567 0.00004356 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.016 0.25620339 -0.00030519 0.00029527 -0.00000009 VJTIM 2 Mu2.0018 In2.003 In1.016 0.25837694 0.00019338 -0.00019101 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.16054817 -0.00001869 -0.00001591 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.13256293 -0.00005954 -0.00003917 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.12441247 -0.00003651 -0.00002374 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.09216156 0.00009287 0.00004458 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.06406052 -0.00123905 -0.00046397 0.00000057 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.06256436 -0.00010241 -0.00003287 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.05628911 0.00016725 0.00004963 0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.017 0.00593779 0.00013710 -0.00000501 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.017 0.15000842 -0.00002332 0.00002094 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.16596664 0.00000186 0.00000076 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.16664334 -0.00011532 0.00009932 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.17049441 -0.00003076 0.00002831 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.19974443 0.00016162 -0.00015310 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.017 0.21400362 0.00004196 -0.00005003 0.00000000 VJTIM 2 Mu2.0015 In2.003 In1.017 0.21600419 -0.00020595 0.00018079 -0.00000004 VJTIM 2 Mu2.0016 In2.003 In1.017 0.21941071 -0.00014496 0.00011533 -0.00000002 VJTIM 2 Mu2.0017 In2.003 In1.017 0.23445520 0.00015156 -0.00013572 -0.00000002 VJTIM 2 Mu2.0018 In2.003 In1.017 0.23662875 0.00013258 -0.00011881 -0.00000002 VJTIM 2 Mu2.0019 In2.003 In1.017 0.28250143 0.00003924 -0.00008746 0.00000000 VJTIM 2 Mu2.0020 In2.003 In1.017 0.28599030 0.00008684 -0.00009267 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.007 0.05064594 -0.00012180 0.00003566 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 0.07863117 -0.00001825 0.00000866 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.08678163 -0.00018906 0.00009312 -0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.007 0.11903254 0.00023983 -0.00015714 -0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.007 0.14713359 -0.00009348 0.00008329 -0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.007 0.14862974 0.00021806 -0.00019424 -0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.007 0.15490499 0.00038299 -0.00031986 -0.00000012 VJTIM 2 Mu2.0008 In2.004 In1.007 0.21713189 0.00027862 -0.00030189 -0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.008 0.03253886 0.00001295 -0.00000740 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.06052410 0.00002688 -0.00001967 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.06867456 0.00003453 -0.00002915 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.10092547 -0.00014894 0.00014172 -0.00000002 VJTIM 2 Mu2.0005 In2.004 In1.008 0.12902651 -0.00033959 0.00021750 -0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.008 0.13052266 -0.00087207 0.00069136 -0.00000060 VJTIM 2 Mu2.0007 In2.004 In1.008 0.13679792 -0.00026604 0.00031254 -0.00000008 VJTIM 2 Mu2.0008 In2.004 In1.008 0.19902481 -0.00220758 0.00235161 -0.00000519 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.52938374 0.00060627 0.00063056 0.00000038 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.50139851 -0.00000228 -0.00001592 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.49324805 0.00095897 0.00101491 0.00000097 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.46099714 -0.00164092 -0.00174386 0.00000286 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43289609 0.00019944 0.00021042 0.00000004 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43139994 -0.00052126 -0.00061264 0.00000032 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.42512469 -0.00266981 -0.00289001 0.00000772 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.36289779 -0.00052951 -0.00054381 0.00000029 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.21882716 -0.00000301 0.00001753 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.20286894 -0.00000332 -0.00000525 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.20219224 0.00000690 0.00001019 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.19834116 -0.00005301 -0.00001552 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.16909115 0.00016840 0.00014726 0.00000002 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.15483195 -0.00004820 -0.00004305 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.15283139 0.00003662 0.00003356 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.14942487 -0.00017858 -0.00016624 0.00000003 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.13438038 -0.00000669 -0.00001458 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13220683 0.00003227 0.00003837 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.08633415 -0.00000491 -0.00000511 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08284527 0.00010052 0.00004612 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.09628287 0.00003593 -0.00002137 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.14450636 0.00035315 -0.00027532 -0.00000010 VJTIM 2 Mu2.0023 In2.004 In1.009 0.14562975 0.00033079 -0.00026513 -0.00000009 VJTIM 2 Mu2.0024 In2.004 In1.009 0.19380821 -0.00031047 0.00029322 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.59292769 -0.00004979 -0.00008437 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.56494246 0.00046049 0.00045042 0.00000021 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.55679200 -0.00010678 -0.00017688 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.52454109 0.00032171 0.00047999 0.00000015 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.49644004 0.00303703 0.00336171 0.00001021 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.49494389 0.00349219 0.00399081 0.00001394 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.48866864 0.00058143 0.00089121 0.00000052 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.42644174 0.00982181 0.01115239 0.00010954 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.28237111 -0.00003291 -0.00003678 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.26641289 -0.00003449 -0.00001744 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.26573619 -0.00002747 -0.00000351 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.26188512 0.00000768 0.00000795 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.23263510 -0.00025380 -0.00025353 0.00000006 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.21837590 0.00003892 0.00000973 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.21637534 0.00009414 0.00006516 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.21296882 0.00018745 0.00023690 0.00000004 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.19792433 -0.00007402 -0.00005968 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.19575078 -0.00004330 -0.00000223 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.14987810 0.00055938 0.00050115 0.00000028 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.14638922 -0.00052460 -0.00046214 0.00000024 VJTIM 2 Mu2.0021 In2.004 In1.010 0.03273892 -0.00015255 0.00003546 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.010 0.08096241 -0.00069740 0.00031311 -0.00000022 VJTIM 2 Mu2.0023 In2.004 In1.010 0.08208580 0.00050923 -0.00020841 -0.00000011 VJTIM 2 Mu2.0024 In2.004 In1.010 0.13026426 0.00228360 -0.00166852 -0.00000381 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.61270891 0.00052853 0.00053364 0.00000028 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.58472367 0.00008027 0.00007904 0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.57657321 0.00083207 0.00085866 0.00000071 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.54432230 -0.00177141 -0.00191084 0.00000338 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.51622126 0.00082104 0.00091291 0.00000075 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.51472511 -0.00029532 -0.00035499 0.00000010 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.50844985 -0.00282154 -0.00309922 0.00000874 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.44622296 0.00057094 0.00062938 0.00000036 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.30215232 -0.00003953 -0.00002430 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28619411 0.00001745 -0.00000653 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28551740 -0.00001800 0.00000850 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.28166633 -0.00005810 -0.00003955 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.25241631 0.00007481 0.00007366 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23815712 -0.00005745 -0.00008011 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23615656 0.00006064 0.00007641 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.23275004 -0.00014876 -0.00014290 0.00000002 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21770555 0.00020457 0.00019930 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21553200 -0.00020228 -0.00019423 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.16965931 -0.00055125 -0.00047320 0.00000026 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16617044 -0.00051999 -0.00045220 0.00000024 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01295771 0.00001019 -0.00000064 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.06118119 -0.00016244 0.00004674 -0.00000001 VJTIM 2 Mu2.0023 In2.004 In1.011 0.06230458 -0.00017044 0.00004953 -0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.011 0.11048304 -0.00001327 -0.00000139 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.67792894 0.00017173 0.00016219 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.64994371 0.00044535 0.00046073 0.00000021 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.64179324 0.00029892 0.00028872 0.00000009 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.60954233 -0.00026320 -0.00024631 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.58144129 0.00243603 0.00263907 0.00000643 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.57994514 -0.00262385 -0.00261992 0.00000687 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.57366989 -0.00062833 -0.00062686 0.00000039 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.51144299 -0.01062668 -0.01131133 0.00012020 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.36737236 -0.00004816 -0.00004436 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35141414 -0.00003781 -0.00002738 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.35073744 -0.00000524 0.00001987 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.34688636 -0.00005395 -0.00004373 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.31763635 -0.00008264 -0.00007806 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30337715 0.00007287 0.00008909 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.30137659 0.00014697 0.00017844 0.00000003 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.29797007 0.00009637 0.00008334 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28292558 -0.00019874 -0.00019175 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.28075203 -0.00015696 -0.00023449 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23487934 -0.00009851 -0.00006797 0.00000001 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.23139047 -0.00016852 -0.00000781 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05226233 -0.00002630 -0.00001507 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.00403884 -0.00028429 -0.00000602 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00291545 0.00089147 0.00001554 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04526301 0.00033522 -0.00008584 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.69357504 0.00037589 0.00037956 0.00000014 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.66558981 0.00004557 0.00005415 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.65743934 0.00059553 0.00060750 0.00000036 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.62518843 -0.00214716 -0.00213648 0.00000459 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.59708739 0.00047037 0.00041270 0.00000019 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.59559124 -0.00066358 -0.00063785 0.00000042 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.58931599 -0.00342256 -0.00345913 0.00001184 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.52708909 -0.00039986 -0.00048064 0.00000019 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.38301845 -0.00004453 -0.00004515 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.36706024 0.00001943 -0.00001742 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.36638354 -0.00001140 0.00000741 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.36253246 -0.00003820 -0.00003932 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.33328244 -0.00017750 -0.00017833 0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.31902325 -0.00012333 -0.00014099 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.31702269 0.00007867 0.00006678 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.31361617 0.00013537 0.00015796 0.00000002 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.29857168 0.00016470 0.00019713 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.29639813 -0.00015971 -0.00022612 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25052544 -0.00080323 -0.00080450 0.00000065 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.24703657 -0.00073159 -0.00077187 0.00000056 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.06790843 -0.00003840 -0.00001098 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.01968494 -0.00050403 -0.00005530 0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.01856155 -0.00091340 -0.00009624 0.00000009 VJTIM 2 Mu2.0024 In2.004 In1.013 0.02961691 0.00059199 -0.00010761 -0.00000006 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.71719819 -0.00006245 -0.00008412 0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.68921296 0.00125500 0.00117450 0.00000147 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.68106250 -0.00005881 -0.00010187 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.64881159 -0.00037148 -0.00027886 0.00000010 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.62071054 0.00471118 0.00465625 0.00002194 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.61921439 -0.00256452 -0.00269551 0.00000691 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.61293914 -0.00075349 -0.00057662 0.00000043 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.55071224 -0.00656786 -0.00704338 0.00004626 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.40664161 -0.00012331 -0.00012404 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.39068339 -0.00002806 -0.00003953 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.39000669 -0.00000901 0.00001494 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.38615561 -0.00008722 -0.00006279 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.35690560 -0.00054749 -0.00060105 0.00000033 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.34264640 0.00011868 0.00005227 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.34064584 0.00004719 0.00005852 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.33723932 0.00054927 0.00063165 0.00000035 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.32219483 -0.00027130 -0.00031148 0.00000008 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.32002128 -0.00018946 -0.00026333 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.27414860 -0.00048022 -0.00035981 0.00000017 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.27065972 -0.00044301 -0.00039857 0.00000018 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09153158 -0.00042108 -0.00020218 0.00000009 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04330809 -0.00119373 -0.00028935 0.00000035 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04218470 -0.00107563 -0.00025553 0.00000027 VJTIM 2 Mu2.0024 In2.004 In1.014 0.00599376 0.00172904 -0.00006341 -0.00000011 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.73817746 0.00046608 0.00041530 0.00000019 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.71019222 0.00164147 0.00148928 0.00000244 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.70204176 0.00070440 0.00065856 0.00000046 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.66979085 -0.00021772 -0.00026002 0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.64168981 0.00791543 0.00787371 0.00006232 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.64019366 0.00220771 0.00216155 0.00000477 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.63391840 -0.00039718 -0.00054700 0.00000022 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.57169151 0.00388593 0.00403325 0.00001567 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.42762087 -0.00005211 -0.00004267 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41166266 -0.00007861 0.00003672 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.41098595 -0.00001519 0.00005089 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.40713488 -0.00011635 -0.00011367 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.37788486 0.00039457 0.00040980 0.00000016 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36362567 0.00036365 0.00045401 0.00000017 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.36162511 0.00057306 0.00057998 0.00000033 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.35821859 -0.00033990 -0.00041446 0.00000014 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34317410 -0.00046715 -0.00023903 0.00000011 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34100055 -0.00034935 -0.00034879 0.00000012 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.29512786 -0.00024482 -0.00042874 0.00000010 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29163899 0.00028111 0.00018943 0.00000005 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.11251084 0.00019551 0.00005958 0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06428736 0.00030568 0.00011404 0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06316397 0.00385749 0.00134985 0.00000521 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01498551 -0.00160430 -0.00014657 0.00000024 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.76074704 0.00093155 0.00087850 0.00000082 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.73276181 -0.00030735 -0.00026683 0.00000008 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.72461135 0.00145272 0.00140744 0.00000204 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.69236044 -0.00386486 -0.00372584 0.00001440 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.66425939 -0.00063354 -0.00064496 0.00000041 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.66276324 -0.00040036 -0.00035026 0.00000014 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.65648799 -0.00614744 -0.00611517 0.00003759 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.59426109 0.00101703 0.00101854 0.00000104 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.45019046 -0.00003501 -0.00000709 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.43423224 0.00006226 0.00002193 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.43355554 -0.00003477 -0.00001383 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.42970447 -0.00008956 -0.00006522 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.40045445 0.00026649 0.00033195 0.00000009 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.38619525 -0.00020648 -0.00017600 0.00000004 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.38419469 0.00000064 0.00001838 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.38078817 -0.00032159 -0.00046102 0.00000015 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.36574368 0.00056948 0.00062879 0.00000036 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.36357013 -0.00031304 -0.00037485 0.00000012 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.31769745 -0.00098373 -0.00131706 0.00000130 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.31420858 -0.00106050 -0.00125461 0.00000133 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.13508043 0.00004727 0.00003315 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.08685694 0.00017975 0.00009321 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.08573355 -0.00030321 -0.00010228 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.03755509 -0.00163160 -0.00034880 0.00000057 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.78249524 0.00025590 0.00022320 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.75451000 0.00107754 0.00096517 0.00000104 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.74635954 0.00040812 0.00033574 0.00000014 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.71410863 -0.00044188 -0.00044427 0.00000020 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.68600759 0.00505624 0.00491828 0.00002487 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.68451143 0.00012414 0.00009016 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.67823618 -0.00076243 -0.00067205 0.00000051 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.61600929 -0.00063329 -0.00067712 0.00000043 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.47193865 -0.00013766 -0.00011434 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.45598044 -0.00004210 -0.00004070 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.45530373 -0.00002343 0.00003330 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.45145266 -0.00013915 -0.00011329 0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.42220264 -0.00037557 -0.00032550 0.00000012 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.40794345 0.00019787 0.00008572 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.40594289 0.00033102 0.00029367 0.00000010 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.40253636 0.00025240 0.00027838 0.00000007 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.38749187 -0.00028649 -0.00030144 0.00000009 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.38531832 -0.00033028 -0.00033122 0.00000011 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.33944564 -0.00048147 -0.00018917 0.00000009 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.33595677 -0.00007437 -0.00010625 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.15682862 0.00001769 -0.00000059 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.10860514 -0.00090821 -0.00046219 0.00000042 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.10748174 0.00011402 0.00002569 0.00000000 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.05930329 0.00331866 0.00109141 0.00000362 VJTIM 2 Mu2.0001 In2.005 In1.007 -0.02561988 0.00008779 0.00001375 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.00236535 0.00001918 -0.00000028 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.01051581 0.00014920 -0.00000964 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.04276672 0.00017219 -0.00003151 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 0.07086777 0.00011076 -0.00006361 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.007 0.07236392 -0.00020059 0.00010435 -0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.007 0.07863917 0.00028092 -0.00009589 -0.00000003 VJTIM 2 Mu2.0008 In2.005 In1.007 0.14086607 0.00030260 -0.00023985 -0.00000007 VJTIM 2 Mu2.0009 In2.005 In1.007 0.28493670 0.00004515 -0.00004958 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.04372696 0.00000859 0.00000152 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.01574172 -0.00007266 -0.00000855 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 -0.00759126 -0.00000574 -0.00000040 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.02465965 0.00003411 0.00000568 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.05276069 0.00003688 -0.00004526 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.05425685 0.00053368 -0.00019379 -0.00000010 VJTIM 2 Mu2.0007 In2.005 In1.008 0.06053210 0.00003218 0.00002800 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.12275899 -0.00240804 0.00177085 -0.00000426 VJTIM 2 Mu2.0009 In2.005 In1.008 0.26682963 -0.00003931 0.00004856 0.00000000 VJTIM 2 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0.00002600 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.27845806 -0.00002509 -0.00002957 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.27460698 0.00004902 0.00002462 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.24535697 -0.00003030 -0.00004048 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.23109777 0.00006798 0.00009819 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.22909721 -0.00004274 -0.00006123 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.22569069 0.00003085 0.00004466 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21064620 0.00013734 0.00013475 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.20847265 -0.00015207 -0.00014554 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.16259996 0.00008665 0.00007631 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.15911109 0.00009497 0.00007646 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.009 0.02001705 -0.00003000 0.00000428 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.06824054 -0.00030424 0.00011684 -0.00000004 VJTIM 2 Mu2.0023 In2.005 In1.009 0.06936393 -0.00017774 0.00006453 -0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.009 0.11754239 0.00003951 -0.00002676 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.66919351 0.00010298 0.00010403 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.64120828 -0.00022990 -0.00024103 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.63305782 0.00020005 0.00021481 0.00000004 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.60080691 0.00001376 0.00011047 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.57270586 0.00211243 0.00202729 0.00000428 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.57120971 -0.00195859 -0.00218670 0.00000428 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.56493446 0.00015732 0.00032301 0.00000005 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.50270756 0.01053430 0.01133492 0.00011941 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.35863693 0.00005131 0.00005798 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.34267871 0.00000132 -0.00001365 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.34200201 0.00003389 0.00002538 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.33815093 -0.00000083 0.00002701 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.30890092 -0.00001594 -0.00000613 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.29464172 -0.00007706 -0.00009462 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.29264116 -0.00006738 -0.00008610 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.28923464 0.00005073 0.00003086 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.27419015 0.00013563 0.00019178 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.010 -0.27201660 0.00018945 0.00018928 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.010 -0.22614392 -0.00000318 0.00014591 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 -0.22265504 0.00003113 0.00006360 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.010 -0.04352690 -0.00004531 -0.00000918 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.010 0.00469659 0.00077675 -0.00002145 -0.00000002 VJTIM 2 Mu2.0023 In2.005 In1.010 0.00581998 -0.00016779 0.00000463 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.010 0.05399844 -0.00029606 0.00008616 -0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.68897473 -0.00030395 -0.00025958 0.00000008 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.66098949 -0.00004965 -0.00004013 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.65283903 -0.00050142 -0.00044393 0.00000022 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.62058812 -0.00115420 -0.00110044 0.00000127 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.59248708 0.00028138 0.00023505 0.00000007 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.59099092 -0.00015403 -0.00011530 0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.58471567 -0.00188618 -0.00183354 0.00000346 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.52248878 0.00061520 0.00063963 0.00000039 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.37841814 0.00003510 0.00002781 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.36245993 0.00003130 0.00006477 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.36178322 -0.00002921 -0.00006368 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.35793215 0.00005892 0.00004567 0.00000000 VJTIM 2 Mu2.0013 In2.005 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0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.72620952 0.00003605 -0.00010116 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.71805906 -0.00002818 -0.00001761 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.68580815 -0.00003044 -0.00003234 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.65770711 0.00138769 0.00128101 0.00000178 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.65621096 0.00113115 0.00100017 0.00000113 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.64993571 -0.00024499 -0.00024939 0.00000006 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.58770881 -0.01161159 -0.01152682 0.00013384 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.44363817 0.00001892 0.00001717 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.42767996 -0.00001757 -0.00002794 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.42700325 -0.00002414 -0.00004358 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.42315218 0.00001884 0.00001699 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.39390216 0.00000197 0.00000247 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.012 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VJTIM 2 Mu2.0003 In2.005 In1.013 -0.73370516 -0.00001469 -0.00005270 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.70145425 -0.00119494 -0.00119134 0.00000142 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.67335321 0.00043013 0.00057102 0.00000025 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.67185706 -0.00007731 -0.00014075 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.66558181 -0.00194588 -0.00197140 0.00000384 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.60335491 -0.00038537 -0.00044029 0.00000017 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.45928427 0.00007905 0.00005928 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.44332606 0.00003201 0.00005945 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.44264935 -0.00001579 -0.00003834 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.43879828 0.00009173 0.00006953 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.40954826 0.00001685 0.00001539 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.39528907 0.00003517 0.00004889 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.39328851 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In2.005 In1.014 -0.72507740 0.00066977 0.00067888 0.00000045 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.69697636 0.00392035 0.00377354 0.00001479 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.69548021 0.00177119 0.00185529 0.00000329 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.68920496 0.00091432 0.00097191 0.00000089 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.62697806 -0.00704851 -0.00704340 0.00004965 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.48290742 0.00005316 0.00003907 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.46694921 -0.00003036 -0.00004789 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.46627251 0.00000221 -0.00002239 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.46242143 -0.00002045 -0.00002142 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.43317141 -0.00000996 -0.00000410 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.41891222 -0.00016800 -0.00018371 0.00000003 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.41691166 -0.00008040 -0.00010953 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.41350514 0.00005601 0.00004470 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.39846065 -0.00031689 -0.00037150 0.00000012 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.39628710 -0.00021185 -0.00020414 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.35041441 0.00001104 0.00024139 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.34692554 0.00017802 0.00018322 0.00000003 VJTIM 2 Mu2.0021 In2.005 In1.014 -0.16779740 0.00051220 0.00036931 0.00000019 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.11957391 0.00079262 0.00050605 0.00000040 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.11845052 -0.00001255 -0.00000595 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.07027206 -0.00029174 -0.00010945 0.00000003 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.81444328 0.00000214 0.00001651 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.78645804 -0.00085598 -0.00073847 0.00000063 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.77830758 -0.00001581 -0.00000076 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.74605667 -0.00043377 -0.00046155 0.00000020 VJTIM 2 Mu2.0005 In2.005 In1.015 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2 Mu2.0018 In2.005 In1.015 -0.41726636 0.00007638 0.00007779 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.37139368 0.00023660 0.00002849 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.36790481 -0.00006687 -0.00005942 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.18877666 -0.00055561 -0.00049121 0.00000027 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.14055318 -0.00060769 -0.00044018 0.00000027 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.13942978 -0.00023661 -0.00016409 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.09125133 0.00018848 0.00008905 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.83701286 -0.00026018 -0.00024046 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.80902763 0.00027136 0.00022278 0.00000006 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.80087717 -0.00043577 -0.00041488 0.00000018 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.76862626 -0.00286717 -0.00262510 0.00000753 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.74052521 -0.00069236 -0.00052774 0.00000037 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.73902906 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In2.005 In1.016 -0.39396327 0.00026299 0.00011522 0.00000003 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.39047439 0.00008214 0.00011405 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.21134625 -0.00004466 -0.00003055 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.16312276 -0.00053575 -0.00041222 0.00000022 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.16199937 -0.00016734 -0.00012768 0.00000002 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.11382091 0.00012716 0.00006968 0.00000001 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.85876105 0.00004234 0.00004864 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.83077582 -0.00063796 -0.00054935 0.00000035 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.82262536 0.00003559 0.00005348 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.79037445 -0.00025750 -0.00023829 0.00000006 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.76227340 0.00372803 0.00340408 0.00001269 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.76077725 0.00017616 0.00017825 0.00000003 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.75450200 -0.00043260 -0.00035008 0.00000015 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.69227510 -0.00058353 -0.00058940 0.00000034 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.54820447 0.00010787 0.00006446 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.53224625 -0.00000620 -0.00000323 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53156955 -0.00005648 -0.00008948 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.52771848 0.00010920 0.00008595 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.49846846 0.00003379 0.00002206 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.48420926 0.00010965 0.00018499 0.00000002 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48220870 -0.00002111 -0.00001051 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.47880218 -0.00003175 -0.00003042 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.46375769 0.00019248 0.00015767 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46158414 0.00005713 0.00006123 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.41571146 -0.00045221 -0.00008188 0.00000004 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41222259 0.00000208 0.00000419 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.23309444 0.00002326 0.00002805 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.18487095 0.00055590 0.00049809 0.00000028 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.18374756 -0.00001962 -0.00001223 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.13556910 -0.00020089 -0.00012877 0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.07669568 -0.00005300 -0.00001629 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.04871044 0.00001402 0.00000526 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.04055998 -0.00008293 -0.00001491 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 -0.00830907 -0.00060751 -0.00002900 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.007 0.01979197 0.00021580 -0.00002700 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.007 0.02128813 0.00000105 0.00000348 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 0.02756338 -0.00091240 0.00014491 -0.00000013 VJTIM 2 Mu2.0008 In2.006 In1.007 0.08979027 -0.00023159 0.00012443 -0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.007 0.23386091 0.00010127 -0.00008435 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 0.24981912 -0.00007100 0.00004505 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.25049583 0.00009204 -0.00006546 -0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.007 0.25434690 0.00015971 -0.00014207 -0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.007 0.28359692 -0.00032041 0.00035326 -0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.007 0.29785611 0.00002430 -0.00003703 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.007 0.29985667 0.00004324 -0.00003661 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.09480275 0.00001814 0.00002609 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.06681751 -0.00011856 -0.00004040 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.05866705 0.00006333 0.00003570 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 -0.02641614 -0.00028092 -0.00002963 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.008 0.00168490 0.00037633 -0.00000370 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.008 0.00318105 -0.00124944 0.00002408 -0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.008 0.00945630 -0.00037652 0.00001324 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 0.07168320 0.00173213 -0.00078755 -0.00000136 VJTIM 2 Mu2.0009 In2.006 In1.008 0.21575384 0.00008582 -0.00004924 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.008 0.23171205 -0.00015055 0.00013099 -0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.008 0.23238875 0.00008230 -0.00004883 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 0.23623983 0.00013220 -0.00007933 -0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.008 0.26548985 -0.00017415 0.00012583 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.008 0.27974904 -0.00012750 0.00013284 -0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.008 0.28174960 0.00008561 -0.00007726 -0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.008 0.28515612 0.00030378 -0.00024104 -0.00000007 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.65672535 0.00057352 0.00052966 0.00000030 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.62874012 -0.00011464 -0.00013130 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.62058966 0.00094334 0.00089546 0.00000084 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.58833875 0.00240335 0.00244982 0.00000589 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.56023770 -0.00052641 -0.00054041 0.00000028 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.55874155 0.00018325 0.00025333 0.00000005 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.55246630 0.00376534 0.00391916 0.00001476 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.49023940 0.00045442 0.00046040 0.00000021 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.34616877 -0.00005919 -0.00003859 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.33021055 -0.00010550 -0.00007962 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.32953385 0.00010789 0.00009146 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.32568278 -0.00011673 -0.00010792 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.29643276 0.00025871 0.00035288 0.00000009 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.28217356 -0.00007385 -0.00007545 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.28017300 0.00003850 0.00003271 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.27676648 -0.00030745 -0.00046488 0.00000014 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.26172199 -0.00041448 -0.00046987 0.00000019 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.25954844 0.00040279 0.00044605 0.00000018 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.21367576 0.00112498 0.00115842 0.00000130 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21018689 0.00107530 0.00109186 0.00000117 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.03105874 0.00001315 0.00000259 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.01716475 0.00058549 -0.00005549 -0.00000003 VJTIM 2 Mu2.0023 In2.006 In1.009 0.01828814 0.00068951 -0.00007040 -0.00000005 VJTIM 2 Mu2.0024 In2.006 In1.009 0.06646660 -0.00018176 0.00008377 -0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.72026931 -0.00022492 -0.00023310 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.69228407 0.00121334 0.00111983 0.00000136 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.68413361 -0.00039733 -0.00043288 0.00000017 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.65188270 0.00101737 0.00088311 0.00000090 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.62378166 -0.00280084 -0.00287621 0.00000806 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.62228550 0.00539550 0.00539517 0.00002911 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.61601025 0.00150369 0.00130431 0.00000196 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.55378335 -0.00770047 -0.00830220 0.00006393 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.40971272 0.00014816 0.00014310 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.39375450 -0.00002083 0.00000038 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.39307780 0.00002651 0.00002688 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.38922673 0.00019940 0.00021961 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.35997671 -0.00004695 -0.00004150 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.34571752 -0.00001625 -0.00001744 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.34371696 0.00015682 0.00009608 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.34031043 -0.00004984 -0.00001887 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.32526594 -0.00031902 -0.00040762 0.00000013 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.32309239 -0.00032354 -0.00037004 0.00000012 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.27721971 0.00056763 0.00054805 0.00000031 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.27373084 0.00058769 0.00043962 0.00000026 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.09460269 -0.00048169 -0.00023938 0.00000012 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.04637921 0.00048193 0.00010575 0.00000005 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.04525581 0.00087792 0.00020335 0.00000018 VJTIM 2 Mu2.0024 In2.006 In1.010 0.00292264 0.00186489 -0.00003205 -0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.74005052 0.00042270 0.00038810 0.00000016 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.71206528 0.00005689 0.00005116 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.70391482 0.00069068 0.00065145 0.00000045 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.67166391 0.00131863 0.00134072 0.00000177 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.64356287 -0.00057077 -0.00062323 0.00000036 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.64206672 0.00057057 0.00062583 0.00000036 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.63579147 0.00208910 0.00217233 0.00000454 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.57356457 -0.00046025 -0.00047941 0.00000022 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.42949393 -0.00011579 -0.00011628 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41353572 -0.00003789 -0.00005945 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41285902 0.00002563 0.00004519 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.40900794 -0.00018912 -0.00020260 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.37975792 0.00015837 0.00021699 0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36549873 -0.00007735 -0.00009230 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36349817 0.00005978 0.00006628 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.36009165 -0.00025187 -0.00035355 0.00000009 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34504716 -0.00012876 -0.00014292 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.34287361 0.00010943 0.00012013 0.00000001 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29700092 0.00041249 0.00047036 0.00000019 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29351205 0.00039428 0.00043730 0.00000017 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.11438391 0.00000240 -0.00000011 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.06616042 0.00020000 0.00007230 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.06503703 0.00020644 0.00007108 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.01685857 0.00003423 0.00000361 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.80527055 0.00017058 0.00015276 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.77728532 0.00150040 0.00125783 0.00000189 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.76913486 0.00035801 0.00032887 0.00000012 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.73688395 0.00007594 0.00004211 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.70878290 -0.00234240 -0.00236766 0.00000555 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.70728675 -0.00472359 -0.00454017 0.00002145 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.70101150 0.00025919 0.00020938 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.63878460 0.00838456 0.00831608 0.00006973 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.49471397 -0.00007194 -0.00007901 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47875575 -0.00000359 0.00002533 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47807905 0.00005137 0.00007180 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.47422797 -0.00009428 -0.00010725 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.44497796 -0.00006643 -0.00006407 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.43071876 0.00007469 0.00009487 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42871820 0.00024029 0.00025810 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.42531168 0.00007615 0.00006231 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.41026719 0.00025578 0.00024646 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40809364 0.00034323 0.00040908 0.00000014 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.36222096 0.00013668 0.00012907 0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35873208 -0.00006517 0.00019694 -0.00000001 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.17960394 -0.00062252 -0.00047584 0.00000030 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.13138045 -0.00009148 -0.00006476 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13025706 0.00086565 0.00059630 0.00000052 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.08207860 0.00032446 0.00014590 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.82091665 0.00062024 0.00051076 0.00000032 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.79293142 -0.00002674 -0.00000598 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.78478096 0.00102450 0.00085974 0.00000088 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.75253005 0.00068644 0.00060978 0.00000042 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.72442900 -0.00009831 -0.00000931 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.72293285 0.00002538 -0.00006024 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.71665760 0.00118317 0.00106468 0.00000126 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.65443070 0.00028472 0.00031692 0.00000009 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.51036007 0.00000693 -0.00002398 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.49440185 -0.00015789 -0.00015593 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49372515 0.00008607 0.00005866 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.48987407 -0.00000797 -0.00005397 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.46062406 -0.00012010 -0.00010332 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.44636486 -0.00014829 -0.00017138 0.00000003 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44436430 0.00006204 0.00004760 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.44095778 0.00009355 0.00007202 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.42591329 0.00028255 0.00035347 0.00000010 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42373974 -0.00018397 -0.00020351 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.37786706 -0.00037120 -0.00051256 0.00000019 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.37437818 -0.00027414 -0.00032378 0.00000009 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.19525004 0.00019796 0.00015537 0.00000003 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.14702655 0.00000077 -0.00000252 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.14590316 -0.00055140 -0.00041680 0.00000023 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.09772470 0.00045873 0.00026046 0.00000012 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.84453980 -0.00031127 -0.00027100 0.00000008 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.81655457 0.00210523 0.00174786 0.00000368 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.80840411 -0.00041067 -0.00037631 0.00000015 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.77615320 -0.00046359 -0.00047069 0.00000022 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.74805215 -0.00400820 -0.00359577 0.00001441 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.74655600 -0.00398721 -0.00360208 0.00001436 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.74028075 -0.00055824 -0.00061223 0.00000034 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.67805385 0.00514608 0.00505183 0.00002600 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.53398322 0.00014232 0.00013438 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.51802500 -0.00008837 -0.00011187 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.51734830 -0.00002697 -0.00004354 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.51349722 0.00020058 0.00021449 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.48424721 -0.00028445 -0.00030605 0.00000009 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.46998801 0.00012561 0.00006052 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.46798745 0.00017340 0.00011225 0.00000002 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.46458093 0.00023891 0.00028130 0.00000007 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.44953644 0.00056052 0.00069950 0.00000039 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.44736289 0.00061665 0.00075833 0.00000047 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.40149021 -0.00031864 -0.00057901 0.00000018 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.39800133 0.00056115 0.00087108 0.00000049 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.21887319 -0.00050726 -0.00042140 0.00000021 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17064970 -0.00012679 -0.00015690 0.00000002 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.16952631 -0.00037024 -0.00029651 0.00000011 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12134785 0.00146041 0.00095533 0.00000140 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.86551907 0.00064834 0.00046683 0.00000030 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.83753383 0.00314259 0.00257073 0.00000808 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.82938337 0.00100897 0.00076766 0.00000077 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.79713246 0.00001551 0.00005923 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.76903142 -0.00697520 -0.00629004 0.00004387 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.76753527 0.00032681 0.00034413 0.00000011 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.76126002 0.00005839 0.00016031 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.69903312 -0.00305395 -0.00293774 0.00000897 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.55496248 -0.00039506 -0.00038632 0.00000015 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.53900427 0.00031528 0.00040214 0.00000013 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.53832757 0.00023632 0.00023688 0.00000006 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.53447649 -0.00049320 -0.00051792 0.00000026 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.50522647 0.00019931 0.00020697 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.49096728 0.00044404 0.00054991 0.00000024 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.48896672 0.00077734 0.00075431 0.00000059 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.48556020 -0.00013895 -0.00020038 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.47051571 0.00063000 0.00043760 0.00000028 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.46834216 0.00018471 0.00018259 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42246947 0.00013791 0.00030445 0.00000004 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.41898060 -0.00039730 -0.00058820 0.00000023 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23985246 -0.00171894 -0.00152828 0.00000263 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.19162897 -0.00056292 -0.00047835 0.00000027 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.19050558 0.00308079 0.00270651 0.00000834 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.14232712 -0.00112325 -0.00083917 0.00000094 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.88808866 0.00126992 0.00101844 0.00000129 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.86010342 -0.00065506 -0.00052328 0.00000034 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.85195296 0.00203969 0.00168377 0.00000343 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.81970205 0.00230744 0.00203444 0.00000469 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.79160101 0.00089046 0.00082694 0.00000074 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.79010485 0.00122125 0.00100819 0.00000123 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.78382960 0.00370766 0.00336152 0.00001246 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.72160271 -0.00082676 -0.00075313 0.00000062 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.57753207 -0.00025169 -0.00025555 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.56157386 -0.00006823 -0.00007416 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.56089715 0.00001615 0.00001994 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.55704608 -0.00036754 -0.00041056 0.00000015 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.52779606 0.00035212 0.00046929 0.00000017 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.51353687 -0.00015197 -0.00010693 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.51153631 -0.00002159 -0.00001511 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.50812978 -0.00045841 -0.00070281 0.00000032 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.49308529 -0.00026117 -0.00023081 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.49091174 -0.00011261 -0.00015472 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.44503906 0.00011856 0.00030234 0.00000004 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.44155019 0.00005502 0.00005015 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26242204 0.00014695 0.00012774 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.21419856 -0.00010121 -0.00004898 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21307516 0.00000438 0.00006243 0.00000000 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.16489671 -0.00122545 -0.00094948 0.00000116 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.90983685 0.00025802 0.00017484 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.88185161 0.00203667 0.00164478 0.00000335 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.87370115 0.00046175 0.00029811 0.00000014 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.84145024 0.00011314 0.00010469 0.00000001 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.81334920 -0.00440588 -0.00388371 0.00001711 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.81185305 -0.00096479 -0.00083437 0.00000080 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.80557779 0.00023302 0.00016182 0.00000004 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.74335090 0.00050304 0.00048109 0.00000024 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.59928026 -0.00012937 -0.00009453 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.58332205 -0.00000181 -0.00000389 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.58264534 0.00007305 0.00007634 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.57879427 -0.00023471 -0.00016726 0.00000004 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.54954425 -0.00030349 -0.00024930 0.00000008 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.53528506 -0.00004356 -0.00012486 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.53328450 0.00043027 0.00035551 0.00000015 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.52987798 0.00021211 0.00021760 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.51483349 0.00047018 0.00049263 0.00000023 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.51265994 0.00036197 0.00034612 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.46678725 0.00013817 -0.00016144 -0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.46329838 -0.00003548 -0.00001266 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.28417023 -0.00027827 -0.00023399 0.00000007 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23594675 0.00057144 0.00055914 0.00000032 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23482336 0.00034862 0.00025779 0.00000009 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18664490 0.00259770 0.00221917 0.00000576 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.09217911 0.00017176 0.00008433 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.06419388 0.00001586 0.00000565 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.05604341 0.00030767 0.00009551 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.007 -0.02379250 -0.00025607 -0.00003336 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.007 0.00430854 0.00045017 -0.00001067 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.007 0.00580469 -0.00075539 0.00002493 -0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.007 0.01207994 -0.00039190 0.00002585 -0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.07430684 -0.00011242 0.00005122 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.007 0.21837747 0.00017747 -0.00016893 -0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.007 0.23433569 -0.00009435 0.00008603 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.007 0.23501239 0.00007673 -0.00007008 -0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.007 0.23886347 0.00023594 -0.00023397 -0.00000006 VJTIM 2 Mu2.0013 In2.007 In1.007 0.26811348 -0.00016560 0.00018298 -0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.007 0.28237268 -0.00037636 0.00037990 -0.00000014 VJTIM 2 Mu2.0015 In2.007 In1.007 0.28437324 0.00029192 -0.00029582 -0.00000009 VJTIM 2 Mu2.0016 In2.007 In1.007 0.28777976 0.00027232 -0.00029259 -0.00000008 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.11028618 -0.00004004 -0.00004120 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.08230095 -0.00000916 -0.00002694 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.07415049 -0.00010995 -0.00006190 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.04189958 -0.00006482 -0.00000573 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.01379853 0.00052472 0.00003999 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.01230238 0.00187108 0.00014226 0.00000027 VJTIM 2 Mu2.0007 In2.007 In1.008 -0.00602713 -0.00008127 -0.00000059 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.05619977 0.00092462 -0.00033431 -0.00000031 VJTIM 2 Mu2.0009 In2.007 In1.008 0.20027040 -0.00005939 0.00009721 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21622862 0.00014297 -0.00014879 -0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21690532 0.00019064 -0.00015995 -0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.008 0.22075639 -0.00001412 0.00008575 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.25000641 -0.00005992 0.00001172 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.008 0.26426561 0.00027754 -0.00023703 -0.00000007 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26626617 0.00029893 -0.00027875 -0.00000008 VJTIM 2 Mu2.0016 In2.007 In1.008 0.26967269 0.00013334 -0.00005797 -0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.008 0.28471718 -0.00007498 0.00007327 -0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28689073 -0.00028561 0.00032587 -0.00000009 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.67220879 -0.00109373 -0.00101338 0.00000111 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.64422355 0.00009228 0.00011147 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.63607309 -0.00181417 -0.00171806 0.00000312 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.60382218 0.00112987 0.00110950 0.00000125 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.57572114 -0.00129610 -0.00131969 0.00000171 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.57422499 0.00181421 0.00183011 0.00000332 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.56794974 0.00181828 0.00182604 0.00000332 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.50572284 0.00021149 0.00020786 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.36165220 -0.00006958 -0.00010671 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.34569399 0.00005409 0.00006830 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.34501728 -0.00006894 -0.00006984 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.34116621 0.00004043 -0.00006522 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.31191619 0.00016732 0.00020105 0.00000003 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.29765700 0.00046190 0.00054722 0.00000025 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.29565644 -0.00031743 -0.00035638 0.00000011 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.29224992 -0.00022143 -0.00031389 0.00000007 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.27720543 0.00025570 0.00026018 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27503188 -0.00035814 -0.00035135 0.00000013 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.22915919 0.00045727 0.00046967 0.00000021 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22567032 0.00048823 0.00049345 0.00000024 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.04654218 -0.00010364 -0.00003550 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 0.00168131 -0.00070173 0.00000731 -0.00000001 VJTIM 2 Mu2.0023 In2.007 In1.009 0.00280470 -0.00009362 0.00000119 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.05098316 -0.00021720 0.00007531 -0.00000002 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.73575274 0.00029912 0.00029970 0.00000009 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.70776751 -0.00118702 -0.00104135 0.00000124 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.69961704 0.00061410 0.00061520 0.00000038 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.66736613 0.00016356 0.00009621 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.63926509 -0.00243552 -0.00238962 0.00000582 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.63776894 -0.00749699 -0.00749843 0.00005622 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.63149369 0.00018966 0.00008839 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.56926679 -0.00417295 -0.00440511 0.00001838 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.42519616 0.00026406 0.00028868 0.00000008 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.40923794 0.00000821 -0.00004252 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.40856124 0.00011441 0.00002345 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.40471016 0.00010606 0.00022991 0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.37546014 -0.00019111 -0.00019043 0.00000004 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.36120095 -0.00043843 -0.00041827 0.00000018 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.35920039 -0.00031798 -0.00040468 0.00000013 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.35579387 0.00013333 0.00020192 0.00000003 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.34074938 0.00027601 0.00027323 0.00000008 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.33857583 0.00048343 0.00026315 0.00000013 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29270314 0.00040153 0.00034224 0.00000014 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.28921427 -0.00010955 -0.00031327 0.00000003 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.11008613 -0.00051111 -0.00026751 0.00000014 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.06186264 0.00300433 0.00098108 0.00000295 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.06073925 0.00015706 0.00004216 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.01256079 0.00183630 0.00013601 0.00000025 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.75553395 -0.00092753 -0.00083020 0.00000077 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.72754872 -0.00010118 -0.00009276 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.71939826 -0.00151998 -0.00138834 0.00000211 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.68714735 0.00051042 0.00050506 0.00000026 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.65904630 -0.00001715 -0.00004042 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.65755015 -0.00047531 -0.00043310 0.00000021 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.65127490 0.00082772 0.00083486 0.00000069 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.58904800 -0.00024328 -0.00024775 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.44497737 -0.00004238 -0.00006902 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.42901915 0.00020422 0.00023300 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42834245 -0.00020777 -0.00024215 0.00000005 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.42449138 -0.00001904 -0.00008809 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.39524136 0.00009183 0.00012635 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.38098216 0.00036158 0.00040736 0.00000015 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37898160 -0.00031721 -0.00036280 0.00000012 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.37557508 -0.00019294 -0.00027376 0.00000005 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.36053059 -0.00003951 -0.00004851 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.35835704 0.00005839 0.00005311 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.31248436 0.00000733 0.00000905 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.30899549 -0.00001085 -0.00002294 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.12986734 -0.00002714 -0.00001475 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.08164385 -0.00043984 -0.00017993 0.00000008 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.08052046 -0.00038196 -0.00015873 0.00000006 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.03234200 0.00005193 0.00001067 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.82075399 -0.00005342 -0.00005654 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.79276875 -0.00085375 -0.00074743 0.00000064 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.78461829 -0.00015938 -0.00016060 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.75236738 0.00012966 0.00014055 0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.72426634 -0.00062407 -0.00060204 0.00000038 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.72277019 0.00499456 0.00459150 0.00002293 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.71649493 0.00030083 0.00032033 0.00000010 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.65426804 0.00472582 0.00453321 0.00002142 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.51019740 -0.00001945 -0.00001166 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.49423919 -0.00006358 -0.00009173 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.49356248 -0.00013923 -0.00019408 0.00000003 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.48971141 -0.00004955 -0.00004843 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.46046139 -0.00006289 -0.00005763 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.44620220 0.00005267 0.00008403 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.44420164 0.00003387 0.00001769 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.44079512 0.00007183 0.00005799 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.42575063 0.00002933 0.00001366 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.42357708 0.00015537 0.00048574 0.00000008 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37770439 0.00001553 0.00000288 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.37421552 -0.00035960 -0.00010792 0.00000004 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.19508737 -0.00067502 -0.00060674 0.00000041 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.14686389 0.00010220 0.00008326 0.00000001 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.14574050 0.00069268 0.00052139 0.00000036 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.09756204 0.00023222 0.00012333 0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.83640009 -0.00097402 -0.00077615 0.00000076 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.80841485 -0.00020789 -0.00018004 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.80026439 -0.00156066 -0.00126380 0.00000197 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.76801348 0.00027001 0.00027109 0.00000007 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.73991244 0.00116264 0.00102888 0.00000120 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.73841628 -0.00052858 -0.00043388 0.00000023 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.73214103 0.00046785 0.00046550 0.00000022 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.66991414 0.00015508 0.00017415 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.52584350 0.00015272 0.00009772 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.50988529 0.00013932 0.00018916 0.00000003 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.50920858 -0.00014376 -0.00016800 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.50535751 0.00014803 0.00006972 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.47610749 -0.00010193 -0.00007584 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46184830 0.00005212 0.00007841 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.45984774 -0.00015219 -0.00018992 0.00000003 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.45644122 0.00002619 -0.00000560 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44139672 -0.00026673 -0.00027923 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.43922317 0.00021573 0.00025731 0.00000006 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39335049 -0.00033017 -0.00041455 0.00000014 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.38986162 -0.00029802 -0.00033019 0.00000010 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.21073347 0.00051931 0.00047396 0.00000025 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.16250999 0.00039763 0.00036102 0.00000014 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.16138659 -0.00079419 -0.00061800 0.00000049 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.11320814 0.00062667 0.00039645 0.00000025 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.86002324 0.00074566 0.00057808 0.00000043 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.83203800 -0.00250047 -0.00204071 0.00000510 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.82388754 0.00115784 0.00092208 0.00000107 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.79163663 -0.00027773 -0.00026493 0.00000007 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.76353559 -0.00048871 -0.00047758 0.00000023 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.76203944 0.00601678 0.00542859 0.00003266 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.75576419 -0.00034037 -0.00034559 0.00000012 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.69353729 0.00275718 0.00268191 0.00000739 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.54946665 0.00027597 0.00026293 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53350844 -0.00026340 -0.00027110 0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53283173 -0.00021757 -0.00029404 0.00000006 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.52898066 0.00005071 0.00009361 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.49973064 -0.00043440 -0.00042820 0.00000019 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48547145 -0.00070813 -0.00068158 0.00000048 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48347089 -0.00048711 -0.00059594 0.00000029 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.48006437 0.00046193 0.00049762 0.00000023 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.46501988 -0.00005729 -0.00005162 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46284633 -0.00056978 -0.00039316 0.00000022 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.41697364 -0.00029895 -0.00046508 0.00000014 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41348477 0.00031831 0.00053255 0.00000017 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.23435662 0.00159423 0.00138505 0.00000221 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.18613314 0.00243543 0.00204732 0.00000499 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.18500975 -0.00110938 -0.00097473 0.00000108 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.13683129 0.00118989 0.00087150 0.00000104 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.88100250 -0.00021809 -0.00019418 0.00000004 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.85301727 -0.00135147 -0.00125904 0.00000170 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.84486681 -0.00040306 -0.00037466 0.00000015 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.81261590 0.00007149 0.00008222 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.78451485 -0.00245244 -0.00220402 0.00000541 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.78301870 -0.00235696 -0.00208060 0.00000490 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.77674345 0.00012167 0.00015778 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.71451655 -0.00173202 -0.00159485 0.00000276 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.57044592 -0.00040005 -0.00035539 0.00000014 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55448770 -0.00024742 -0.00034856 0.00000009 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55381100 -0.00038525 -0.00049592 0.00000019 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.54995993 -0.00027946 -0.00034515 0.00000010 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.52070991 0.00032563 0.00029652 0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50645071 0.00057433 0.00051028 0.00000029 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50445015 0.00062402 0.00054136 0.00000034 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.50104363 -0.00027572 -0.00032463 0.00000009 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48599914 0.00004698 -0.00010519 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48382559 0.00012019 -0.00002606 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43795291 -0.00011167 -0.00000897 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43446404 0.00003703 -0.00010070 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25533589 -0.00320011 -0.00309697 0.00000991 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20711240 -0.00257804 -0.00227554 0.00000587 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20598901 0.00338346 0.00305670 0.00001034 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15781055 -0.00153131 -0.00120126 0.00000184 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.90357209 -0.00208305 -0.00163229 0.00000340 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.87558686 0.00040959 0.00033326 0.00000014 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.86743639 -0.00334118 -0.00267079 0.00000892 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.83518548 0.00105402 0.00094319 0.00000099 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.80708444 0.00122947 0.00103646 0.00000127 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.80558829 -0.00186939 -0.00156295 0.00000292 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.79931304 0.00171722 0.00157027 0.00000270 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.73708614 -0.00042354 -0.00038068 0.00000016 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.59301551 -0.00021072 -0.00026383 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.57705729 0.00050815 0.00046374 0.00000024 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.57638059 -0.00032589 -0.00029462 0.00000010 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.57252951 -0.00012717 -0.00034369 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.54327950 0.00024853 0.00031231 0.00000008 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.52902030 0.00042768 0.00039176 0.00000017 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.52701974 -0.00044371 -0.00048678 0.00000022 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.52361322 -0.00032416 -0.00052839 0.00000017 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.50856873 -0.00026181 -0.00028626 0.00000007 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.50639518 0.00039497 0.00038273 0.00000015 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.46052249 -0.00034169 -0.00028115 0.00000010 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.45703362 -0.00037397 -0.00044071 0.00000016 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.27790548 -0.00008719 -0.00005163 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.22968199 -0.00216039 -0.00190884 0.00000412 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.22855860 -0.00056361 -0.00049402 0.00000028 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.18038014 -0.00149628 -0.00122288 0.00000183 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.92532028 -0.00012926 -0.00009407 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.89733505 -0.00131178 -0.00113321 0.00000149 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.88918459 -0.00027172 -0.00018101 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.85693368 0.00007044 0.00006610 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.82883263 -0.00139619 -0.00122379 0.00000171 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.82733648 0.00047500 0.00042315 0.00000020 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.82106123 0.00013814 0.00010211 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.75883433 0.00023970 0.00023559 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.61476370 0.00026017 0.00017820 0.00000005 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.59880548 -0.00011397 -0.00006587 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.59812878 -0.00032894 -0.00037042 0.00000012 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.59427770 0.00014073 0.00015726 0.00000002 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.56502769 -0.00034191 -0.00025796 0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.55076849 0.00044931 0.00062282 0.00000028 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.54876793 0.00022756 0.00011807 0.00000003 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.54536141 0.00019854 0.00020586 0.00000004 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.53031692 -0.00008832 -0.00007503 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.52814337 0.00000933 0.00003069 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.48227069 0.00014042 -0.00005830 -0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.47878181 0.00000660 0.00001830 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.29965367 -0.00005767 -0.00000587 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.25143018 0.00258137 0.00250664 0.00000647 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.25030679 -0.00010638 -0.00014360 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.20212833 0.00333451 0.00293402 0.00000978 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.12676630 0.00010220 0.00006479 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.09878106 0.00000022 -0.00000061 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.09063060 0.00017436 0.00008250 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.05837969 0.00004250 0.00001469 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.03027865 0.00014383 0.00002338 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.02878250 -0.00038880 -0.00006278 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.02250724 0.00006159 0.00000840 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.03971965 0.00003701 -0.00000883 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.18379029 0.00001188 -0.00001096 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.19974850 -0.00006186 0.00005085 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.20042521 0.00004296 -0.00003458 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.20427628 -0.00000034 -0.00000438 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.23352630 0.00012640 -0.00014260 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.007 0.24778549 -0.00014834 0.00014154 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.007 0.24978605 0.00006462 -0.00005776 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.007 0.25319257 -0.00017221 0.00019830 -0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.007 0.26823706 -0.00011501 0.00010889 -0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.007 0.27041061 0.00018527 -0.00017720 -0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.14487337 -0.00002596 -0.00003724 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.11688814 0.00002387 -0.00000361 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.10873767 -0.00007136 -0.00006033 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.07648676 0.00003212 0.00001002 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.04838572 0.00013065 0.00003576 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.04688957 0.00127736 0.00036328 0.00000046 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.04061432 0.00004425 0.00000691 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 0.02161258 -0.00022355 0.00003083 -0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.008 0.16568321 -0.00001910 0.00002528 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.18164143 0.00008756 -0.00008213 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.18231813 0.00003947 -0.00003375 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.18616921 0.00000011 0.00001530 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.21541922 -0.00005040 0.00010253 -0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.008 0.22967842 0.00015233 -0.00012530 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.008 0.23167898 -0.00000999 0.00001984 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.23508550 -0.00000109 -0.00009057 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.25012999 -0.00011251 0.00010816 -0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.008 0.25230354 -0.00019622 0.00018281 -0.00000004 VJTIM 2 Mu2.0019 In2.008 In1.008 0.29817622 -0.00001707 0.00002316 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.70679598 -0.00073043 -0.00066543 0.00000049 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.67881074 0.00009077 0.00010409 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.67066028 -0.00120810 -0.00112165 0.00000136 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.63840937 -0.00022320 -0.00023192 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.61030833 -0.00045341 -0.00044991 0.00000020 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.60881217 0.00089412 0.00086348 0.00000077 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.60253692 -0.00034692 -0.00038188 0.00000013 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.54031003 -0.00007499 -0.00007552 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.39623939 0.00001341 0.00000410 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.38028118 0.00005717 0.00006023 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.37960447 -0.00007233 -0.00007160 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.37575340 0.00009062 0.00009050 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.34650338 -0.00009722 -0.00014955 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.33224419 0.00025483 0.00029196 0.00000007 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.33024363 -0.00012957 -0.00014369 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.32683710 0.00000628 0.00014233 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.31179261 0.00031668 0.00030690 0.00000010 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.30961906 -0.00041333 -0.00039907 0.00000016 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.26374638 0.00008108 0.00007880 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26025751 0.00012626 0.00010773 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.08112936 -0.00001378 -0.00000644 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.03290588 -0.00052919 -0.00008355 0.00000004 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.03178248 -0.00043124 -0.00006978 0.00000003 VJTIM 2 Mu2.0024 In2.008 In1.009 0.01639597 0.00048485 -0.00005166 -0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.77033993 0.00022394 0.00021978 0.00000005 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.74235469 -0.00093607 -0.00082459 0.00000077 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.73420423 0.00043189 0.00043812 0.00000019 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.70195332 -0.00016116 -0.00015310 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.67385228 -0.00017895 -0.00014803 0.00000003 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.67235613 -0.00536060 -0.00529903 0.00002841 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.66608087 -0.00026057 -0.00026172 0.00000007 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.60385398 0.00102801 0.00107763 0.00000111 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.45978334 0.00000434 0.00002964 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.44382513 0.00001301 -0.00003295 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.44314842 0.00004179 0.00002844 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.43929735 -0.00009388 -0.00006551 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.41004733 0.00031083 0.00032779 0.00000010 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.39578814 -0.00024334 -0.00019950 0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.39378758 -0.00024871 -0.00013962 0.00000003 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.39038106 -0.00016595 -0.00028783 0.00000005 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.37533656 0.00029966 0.00029251 0.00000009 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.37316301 0.00043475 0.00043598 0.00000019 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.32729033 0.00018722 0.00021069 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.32380146 -0.00026839 0.00012202 -0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.14467331 -0.00004711 -0.00001544 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.09644983 0.00092088 0.00049783 0.00000046 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.09532643 -0.00052736 -0.00017984 0.00000009 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.04714798 -0.00329617 -0.00084844 0.00000280 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.79012114 -0.00058975 -0.00052251 0.00000031 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.76213591 -0.00005094 -0.00004645 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.75398544 -0.00096223 -0.00086810 0.00000084 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.72173453 -0.00020696 -0.00019568 0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.69363349 0.00014069 0.00013094 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.69213734 -0.00040314 -0.00037950 0.00000015 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.68586209 -0.00032406 -0.00031448 0.00000010 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.62363519 0.00006016 0.00005958 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.47956456 0.00004159 0.00003771 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.46360634 0.00013997 0.00013823 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.46292964 -0.00012990 -0.00012748 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.45907856 0.00009489 0.00010385 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.42982855 -0.00006405 -0.00012685 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.41556935 0.00016134 0.00017946 0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.41356879 -0.00010102 -0.00009795 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.41016227 0.00010001 0.00022339 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.39511778 -0.00000834 -0.00000603 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39294423 0.00002222 0.00002182 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.34707154 -0.00008465 -0.00009957 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.34358267 -0.00011824 -0.00011181 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.16445453 -0.00000556 -0.00000376 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.11623104 -0.00028710 -0.00014186 0.00000004 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.11510765 -0.00021333 -0.00010335 0.00000002 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.06692919 -0.00002714 -0.00001525 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.85534117 -0.00006910 -0.00006607 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.82735594 -0.00082390 -0.00071257 0.00000059 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.81920548 -0.00017491 -0.00016817 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.78695457 0.00005084 0.00006335 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.75885352 0.00043290 0.00042146 0.00000018 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.75735737 0.00402544 0.00368455 0.00001483 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.75108212 0.00007018 0.00009277 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.68885522 -0.00100829 -0.00097599 0.00000098 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.54478459 -0.00000993 0.00000263 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.52882637 -0.00004529 -0.00007197 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.52814967 -0.00005614 -0.00006121 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.52429860 -0.00002863 -0.00000598 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.49504858 0.00002316 0.00003265 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48078938 0.00001342 0.00003581 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.47878882 0.00010012 0.00017518 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.47538230 -0.00000399 -0.00000456 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46033781 -0.00003674 -0.00003404 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.45816426 0.00024386 0.00023982 0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41229158 -0.00000274 0.00000150 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.40880271 0.00056088 0.00013420 0.00000008 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.22967456 0.00002993 0.00002936 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18145107 0.00005577 0.00004667 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18032768 -0.00071025 -0.00061498 0.00000044 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13214922 -0.00022325 -0.00015255 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.87098727 -0.00064337 -0.00051650 0.00000033 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.84300204 -0.00007638 -0.00007357 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.83485158 -0.00103572 -0.00084257 0.00000087 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.80260067 -0.00016843 -0.00012856 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.77449962 0.00054456 0.00045441 0.00000025 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.77300347 -0.00027850 -0.00019789 0.00000006 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.76672822 -0.00026595 -0.00020086 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.70450132 -0.00003364 -0.00003539 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.56043069 0.00005962 0.00003701 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.54447247 0.00013425 0.00012936 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.54379577 -0.00011181 -0.00008752 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.53994469 0.00008005 0.00006427 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.51069468 0.00011546 0.00005674 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.49643548 -0.00000042 0.00002357 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.49443492 -0.00005548 -0.00006625 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.49102840 -0.00000498 0.00006314 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.47598391 -0.00029886 -0.00028212 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.47381036 0.00024293 0.00022496 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.42793768 -0.00022346 -0.00024847 0.00000006 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.42444880 -0.00025392 -0.00030876 0.00000008 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24532066 0.00009857 0.00007803 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.19709717 0.00012828 0.00012635 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19597378 0.00064042 0.00056115 0.00000036 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.14779532 -0.00101690 -0.00078233 0.00000080 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.89461042 0.00047968 0.00037333 0.00000018 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.86662519 -0.00187782 -0.00152921 0.00000287 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.85847473 0.00071306 0.00057208 0.00000041 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.82622382 0.00006386 0.00007122 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.79812278 0.00111518 0.00095339 0.00000106 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.79662662 0.00419582 0.00374102 0.00001570 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.79035137 0.00008767 0.00011192 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.72812447 -0.00070792 -0.00066490 0.00000047 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.58405384 -0.00007864 -0.00003665 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.56809562 -0.00006669 -0.00006630 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.56741892 -0.00001348 -0.00002010 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.56356785 -0.00026983 -0.00021101 0.00000006 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.53431783 0.00045484 0.00043219 0.00000020 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.52005864 -0.00039954 -0.00033815 0.00000014 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.51805807 -0.00005417 0.00002695 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.51465155 -0.00030561 -0.00032622 0.00000010 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.49960706 -0.00027565 -0.00027470 0.00000008 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.49743351 -0.00061430 -0.00061176 0.00000038 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.45156083 -0.00014660 -0.00014383 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.44807196 -0.00001504 -0.00034400 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.26894381 0.00030845 0.00027076 0.00000008 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22072033 0.00129837 0.00120800 0.00000157 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.21959693 0.00130602 0.00130275 0.00000170 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.17141848 -0.00260068 -0.00208841 0.00000543 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.91558969 -0.00027285 -0.00021160 0.00000006 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.88760446 -0.00163641 -0.00141081 0.00000231 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.87945399 -0.00045957 -0.00038706 0.00000018 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.84720308 -0.00002978 -0.00003257 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.81910204 0.00109481 0.00094464 0.00000103 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.81760589 -0.00140999 -0.00123585 0.00000174 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.81133064 -0.00004899 -0.00005699 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.74910374 0.00037700 0.00035507 0.00000013 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.60503311 0.00002774 0.00001250 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.58907489 -0.00027001 -0.00031721 0.00000009 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.58839819 -0.00026601 -0.00021538 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.58454711 0.00011419 0.00010324 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.55529710 -0.00043052 -0.00037327 0.00000016 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.54103790 0.00031963 0.00023629 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.53903734 0.00033109 0.00051675 0.00000017 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.53563082 0.00027185 0.00031528 0.00000009 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.52058633 -0.00012787 -0.00009419 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.51841278 -0.00006426 -0.00006277 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.47254010 -0.00009371 -0.00011884 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.46905122 -0.00024443 -0.00003790 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.28992308 -0.00008193 -0.00006017 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24169959 -0.00088717 -0.00089222 0.00000079 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24057620 -0.00378304 -0.00365299 0.00001382 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19239774 0.00308006 0.00261128 0.00000804 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.93815928 -0.00140445 -0.00109706 0.00000154 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.91017404 0.00043525 0.00034526 0.00000015 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.90202358 -0.00224893 -0.00179378 0.00000403 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.86977267 -0.00037540 -0.00030252 0.00000011 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.84167163 0.00022644 0.00016586 0.00000004 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.84017548 -0.00129411 -0.00105631 0.00000137 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.83390022 -0.00058909 -0.00048558 0.00000029 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.77167333 0.00012657 0.00011080 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.62760269 0.00005239 0.00001970 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.61164448 0.00034621 0.00027424 0.00000009 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.61096777 -0.00019008 -0.00015247 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.60711670 0.00013805 0.00011912 0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.57786668 -0.00023788 -0.00034022 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.56360749 0.00021836 0.00017148 0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.56160693 -0.00012967 -0.00018895 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.55820041 0.00016551 0.00045469 0.00000008 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.54315592 -0.00017516 -0.00015473 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.54098237 0.00037266 0.00034364 0.00000013 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.49510968 -0.00026369 -0.00031170 0.00000008 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.49162081 -0.00030525 -0.00029023 0.00000009 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.31249266 -0.00022081 -0.00019112 0.00000004 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.26426918 -0.00059967 -0.00061279 0.00000037 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.26314579 -0.00053702 -0.00052228 0.00000028 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.21496733 0.00223775 0.00194560 0.00000435 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.95990747 -0.00012223 -0.00008662 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.93192223 -0.00128100 -0.00106412 0.00000136 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.92377177 -0.00024878 -0.00015852 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.89152086 -0.00002146 -0.00001454 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.86341982 0.00079616 0.00067206 0.00000054 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.86192367 0.00049038 0.00042752 0.00000021 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.85564842 -0.00003707 -0.00001996 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.79342152 -0.00007459 -0.00006704 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.64935088 0.00005172 0.00003463 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.63339267 -0.00012369 -0.00007715 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.63271596 -0.00025662 -0.00019055 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.62886489 0.00007178 0.00005704 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.59961487 0.00048914 0.00034912 0.00000017 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.58535568 0.00017295 0.00031305 0.00000005 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.58335512 0.00000658 0.00015863 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.57994860 -0.00030235 -0.00028423 0.00000009 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.56490411 -0.00012861 -0.00012198 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.56273056 -0.00007567 -0.00006801 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.51685787 -0.00005217 -0.00002489 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.51336900 -0.00006004 -0.00009143 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33424086 0.00038557 0.00032888 0.00000013 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28601737 0.00019711 0.00028111 0.00000006 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28489398 0.00067309 0.00069919 0.00000047 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23671552 -0.00454883 -0.00423950 0.00001928 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.14741291 -0.00002746 -0.00001891 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.11942768 -0.00016841 -0.00010744 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.11127721 0.00000164 -0.00000082 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.07902630 -0.00001939 -0.00000811 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.05092526 -0.00071554 -0.00019572 0.00000014 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.04942911 -0.00077248 -0.00020331 0.00000016 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.04315386 -0.00001850 -0.00000451 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 0.01907304 0.00013949 -0.00001504 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.16314367 0.00001903 -0.00001307 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.17910189 -0.00008613 0.00005462 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17977859 -0.00009225 0.00005878 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.007 0.18362967 -0.00001297 0.00001203 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.21287968 -0.00001088 0.00001052 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.007 0.22713888 -0.00050877 0.00046872 -0.00000024 VJTIM 2 Mu2.0015 In2.009 In1.007 0.22913944 -0.00047000 0.00043717 -0.00000021 VJTIM 2 Mu2.0016 In2.009 In1.007 0.23254596 0.00001798 -0.00001769 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.007 0.24759045 0.00037832 -0.00035940 -0.00000014 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24976400 0.00043749 -0.00041692 -0.00000018 VJTIM 2 Mu2.0019 In2.009 In1.007 0.29563669 0.00005115 -0.00005140 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29912556 -0.00006384 0.00006171 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.16551998 0.00000624 0.00002255 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.13753475 -0.00002921 -0.00001564 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.12938429 -0.00001012 0.00002044 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.09713338 -0.00002023 -0.00001020 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.06903233 -0.00065482 -0.00024675 0.00000016 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.06753618 0.00025540 0.00007860 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.06126093 -0.00002713 -0.00000869 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 0.00096597 -0.00001661 0.00000010 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.14503660 -0.00003331 0.00002290 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.16099482 0.00004286 -0.00003416 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.16167152 -0.00007962 0.00004027 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.008 0.16552259 -0.00003862 0.00003409 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.19477261 -0.00002140 0.00001835 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.008 0.20903181 0.00024037 -0.00019154 -0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.008 0.21103237 -0.00040176 0.00033590 -0.00000013 VJTIM 2 Mu2.0016 In2.009 In1.008 0.21443889 0.00001228 -0.00001304 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22948338 0.00033429 -0.00031980 -0.00000011 VJTIM 2 Mu2.0018 In2.009 In1.008 0.23165693 -0.00018839 0.00016706 -0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.008 0.27752961 0.00009323 -0.00009225 -0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.008 0.28101848 0.00007479 -0.00007309 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.72744259 0.00003881 0.00002737 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.69945735 0.00055330 0.00051561 0.00000029 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.69130689 -0.00003841 -0.00003438 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.65905598 0.00003332 0.00003236 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.63095494 0.00194572 0.00190510 0.00000371 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.62945879 0.00191088 0.00184815 0.00000353 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.62318354 0.00002385 0.00002628 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.56095664 -0.00020686 -0.00021423 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.41688600 -0.00000956 -0.00000447 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.40092779 -0.00009954 -0.00009078 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.40025108 -0.00012753 -0.00013929 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.39640001 0.00007954 0.00009247 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.36714999 0.00002059 0.00002579 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.35289080 0.00079112 0.00091737 0.00000073 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.35089024 0.00070713 0.00080177 0.00000057 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.34748372 -0.00004381 -0.00005014 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.33243923 -0.00085297 -0.00091790 0.00000078 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33026568 -0.00088961 -0.00094899 0.00000084 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.28439299 -0.00017612 -0.00015815 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28090412 0.00017779 0.00015293 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.10177598 -0.00003298 -0.00002132 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.05355249 -0.00081503 -0.00023353 0.00000019 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.05242910 0.00070481 0.00019176 0.00000014 VJTIM 2 Mu2.0024 In2.009 In1.009 -0.00425064 0.00039241 0.00000858 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.79098654 0.00024579 0.00016300 0.00000004 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.76300131 0.00023486 0.00018734 0.00000004 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.75485084 0.00046749 0.00032292 0.00000015 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.72259993 0.00008751 0.00008209 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.69449889 0.00198233 0.00182505 0.00000362 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.69300274 -0.00085488 -0.00072985 0.00000062 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.68672749 0.00011380 0.00011022 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.62450059 0.00013954 0.00013903 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.48042996 -0.00012053 -0.00009960 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.46447174 -0.00009705 -0.00010348 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.46379504 -0.00002388 -0.00001806 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.45994396 -0.00024443 -0.00020605 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.43069394 -0.00001354 -0.00000233 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.41643475 -0.00037092 -0.00041332 0.00000015 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.41443419 0.00066548 0.00072247 0.00000048 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.41102767 0.00005375 0.00003979 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.39598318 -0.00085717 -0.00091840 0.00000079 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.39380963 0.00060315 0.00064738 0.00000039 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.34793694 -0.00024015 -0.00024135 0.00000006 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.34444807 -0.00018590 -0.00019780 0.00000004 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.16531993 0.00002798 0.00002668 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.11709644 0.00028194 0.00015025 0.00000004 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.11597305 0.00070896 0.00038831 0.00000028 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.06779459 0.00011113 0.00003636 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.81076775 0.00006672 0.00005625 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.78278252 0.00074099 0.00060051 0.00000044 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.77463206 0.00004524 0.00004578 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.74238115 -0.00003409 -0.00003153 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.71428010 -0.00047514 -0.00039794 0.00000019 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.71278395 -0.00048813 -0.00041127 0.00000020 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.70650870 -0.00005910 -0.00005477 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.64428180 -0.00003639 -0.00006319 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.50021117 -0.00004494 -0.00004288 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48425295 0.00011819 0.00010005 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48357625 0.00013694 0.00012456 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.47972518 0.00002342 0.00002659 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.45047516 0.00001085 0.00001590 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43621596 0.00061773 0.00070509 0.00000044 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43421540 0.00066336 0.00075671 0.00000050 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.43080888 -0.00003374 -0.00004059 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41576439 0.00010074 0.00011761 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41359084 0.00012307 0.00014093 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36771816 0.00007245 0.00008506 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36422929 -0.00006733 -0.00008026 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.18510114 -0.00062339 -0.00045218 0.00000028 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.13687765 -0.00061297 -0.00040058 0.00000025 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.13575426 0.00064202 0.00041587 0.00000027 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.08757580 0.00035313 0.00015197 0.00000005 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.87598779 0.00013049 0.00008049 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.84800255 0.00021731 0.00015850 0.00000003 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.83985209 0.00021814 0.00014113 0.00000003 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.80760118 0.00003531 0.00001875 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.77950014 -0.00003370 -0.00000714 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.77800399 -0.00079550 -0.00070880 0.00000056 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.77172873 0.00005065 0.00002695 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.70950184 -0.00012600 -0.00011659 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.56543120 -0.00006934 -0.00004960 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.54947299 -0.00008749 -0.00004921 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54879628 0.00010006 0.00008188 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.54494521 -0.00010070 -0.00007094 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.51569519 -0.00000212 -0.00000148 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.50143600 0.00005240 0.00004614 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49943544 0.00009165 0.00010345 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.49602892 -0.00000065 -0.00000205 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.48098443 -0.00000114 -0.00000598 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47881088 0.00015170 0.00014917 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43293819 0.00000590 0.00000655 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42944932 -0.00005316 -0.00004677 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.25032117 -0.00006266 -0.00005009 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.20209769 -0.00003546 -0.00003029 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20097430 0.00011549 0.00009889 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.15279584 0.00003985 0.00002746 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.89163389 0.00014091 0.00011025 0.00000002 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.86364865 0.00085041 0.00053291 0.00000045 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.85549819 0.00021374 0.00017663 0.00000004 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.82324728 -0.00008028 -0.00007015 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.79514624 -0.00206173 -0.00174322 0.00000359 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.79365008 -0.00152573 -0.00128594 0.00000196 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.78737483 -0.00011145 -0.00009813 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.72514794 0.00027847 0.00025701 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.58107730 -0.00007225 -0.00007274 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.56511909 -0.00008834 -0.00002205 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56444238 0.00005269 0.00012603 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.56059131 -0.00005887 -0.00006216 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.53134129 -0.00000686 -0.00000518 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.51708210 0.00028364 0.00028720 0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.51508154 0.00039575 0.00042318 0.00000017 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.51167501 -0.00000846 -0.00001178 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.49663052 0.00086439 0.00090539 0.00000078 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.49445697 0.00064823 0.00067914 0.00000044 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.44858429 0.00022520 0.00022817 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.44509542 -0.00015048 -0.00014638 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.26596727 -0.00056925 -0.00050361 0.00000029 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.21774379 -0.00027007 -0.00023595 0.00000006 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.21662039 0.00038664 0.00034566 0.00000013 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.16844194 0.00022941 0.00017178 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.91525704 0.00079828 0.00053666 0.00000043 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.88727180 0.00043329 0.00031879 0.00000014 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.87912134 0.00133218 0.00091900 0.00000122 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.84687043 0.00002326 0.00001437 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.81876939 -0.00149730 -0.00123726 0.00000185 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.81727324 0.00127893 0.00103432 0.00000132 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.81099799 0.00004035 0.00002573 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.74877109 -0.00013651 -0.00012456 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.60470045 -0.00038430 -0.00034209 0.00000013 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.58874224 -0.00044300 -0.00047446 0.00000021 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.58806553 0.00035118 0.00038781 0.00000014 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.58421446 -0.00064450 -0.00057878 0.00000037 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.55496444 -0.00006765 -0.00005079 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.54070525 -0.00052987 -0.00056776 0.00000030 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.53870469 0.00077868 0.00083079 0.00000065 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.53529817 0.00012195 0.00009876 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.52025368 0.00066141 0.00069163 0.00000046 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.51808013 -0.00073906 -0.00077870 0.00000058 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.47220744 0.00012693 0.00013036 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.46871857 0.00011920 0.00011635 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.28959042 -0.00011290 -0.00010438 0.00000001 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.24136694 0.00059850 0.00053098 0.00000032 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24024355 0.00090133 0.00082966 0.00000075 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19206509 0.00007331 0.00006029 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.93623630 -0.00029817 -0.00019190 0.00000006 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.90825107 0.00012521 0.00010744 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.90010061 -0.00050767 -0.00033248 0.00000017 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.86784970 -0.00003896 -0.00003013 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.83974865 -0.00026189 -0.00021099 0.00000006 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.83825250 -0.00009037 -0.00006138 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.83197725 -0.00005296 -0.00004253 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.76975035 0.00010675 0.00009366 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.62567972 0.00015662 0.00013435 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.60972150 0.00030439 0.00027243 0.00000008 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.60904480 -0.00014170 -0.00009803 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.60519373 0.00026318 0.00022673 0.00000006 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.57594371 0.00003239 0.00002383 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.56168451 0.00021708 0.00023708 0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.55968395 -0.00032812 -0.00034112 0.00000011 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.55627743 -0.00005919 -0.00004714 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54123294 0.00014172 0.00015201 0.00000002 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.53905939 0.00012324 0.00012762 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49318671 0.00004677 0.00004348 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.48969784 0.00000223 0.00000235 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.31056969 0.00006509 0.00007333 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26234620 -0.00018473 -0.00016327 0.00000003 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.26122281 -0.00035369 -0.00033398 0.00000012 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21304435 -0.00005282 -0.00004480 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.95880589 0.00004373 0.00004166 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.93082066 0.00105389 0.00066622 0.00000070 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.92267019 0.00000178 0.00003987 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.89041928 -0.00010496 -0.00008726 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.86231824 -0.00168549 -0.00134650 0.00000227 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.86082209 -0.00193115 -0.00153264 0.00000296 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.85454684 -0.00015876 -0.00013139 0.00000002 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.79231994 0.00028741 0.00024966 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.64824931 -0.00000884 -0.00000473 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.63229109 0.00035824 0.00031138 0.00000011 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.63161439 0.00024885 0.00024849 0.00000006 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.62776331 0.00009661 0.00008621 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.59851330 0.00002706 0.00003036 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.58425410 0.00082592 0.00086202 0.00000071 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.58225354 0.00083444 0.00088906 0.00000074 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.57884702 -0.00005686 -0.00005815 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.56380253 0.00065787 0.00067257 0.00000044 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.56162898 0.00084436 0.00084871 0.00000072 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.51575629 0.00022722 0.00022877 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.51226742 -0.00022460 -0.00022454 0.00000005 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.33313928 -0.00103816 -0.00096188 0.00000100 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.28491579 -0.00065807 -0.00064950 0.00000043 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.28379240 0.00065512 0.00068570 0.00000045 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.23561394 0.00032572 0.00028965 0.00000009 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.98055408 0.00002453 0.00003432 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.95256885 0.00042893 0.00029552 0.00000013 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.94441839 0.00000185 0.00001681 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.91216748 -0.00001925 -0.00001427 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.88406643 -0.00046314 -0.00037048 0.00000017 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.88257028 -0.00006029 -0.00005145 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.87629503 -0.00003052 -0.00002300 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.81406813 0.00002507 0.00002175 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.66999750 -0.00003552 -0.00004575 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.65403928 -0.00003324 0.00000429 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.65336258 0.00015536 0.00010082 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.64951150 0.00000739 -0.00000536 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.62026149 -0.00000444 -0.00000546 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.60600229 0.00038983 0.00038010 0.00000015 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.60400173 0.00012557 0.00013110 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.60059521 -0.00001088 -0.00001001 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.58555072 0.00022192 0.00021581 0.00000005 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.58337717 -0.00002072 -0.00000923 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.53750449 0.00008241 0.00009132 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.53401561 -0.00000719 -0.00000867 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.35488747 -0.00025212 -0.00023926 0.00000006 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30666398 -0.00046299 -0.00048388 0.00000022 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30554059 0.00011355 0.00011445 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.25736213 0.00015375 0.00013987 0.00000002 ATVX 1 Mu1.0001 Se1.024 -0.17566805 -0.00000600 -0.00000624 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.16723732 0.00000252 0.00000207 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.12600214 0.00000213 0.00000109 0.00000000 ATVX 1 Mu1.0004 Se1.024 -0.12054720 -0.00000329 -0.00000275 0.00000000 ATVX 1 Mu1.0005 Se1.024 -0.10187299 -0.00000182 -0.00000146 0.00000000 ATVX 1 Mu1.0006 Se1.024 -0.10103691 -0.00000136 -0.00000097 0.00000000 ATVX 1 Mu1.0007 Se1.024 -0.05490358 0.00000616 0.00000223 0.00000000 ATVX 1 Mu1.0008 Se1.024 -0.05184643 0.00000100 0.00000054 0.00000000 ATVX 1 Mu1.0009 Se1.024 -0.01783023 0.00000118 0.00000013 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.01193993 0.00000211 -0.00000023 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.05495996 -0.00000157 0.00000055 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.05981243 -0.00000101 0.00000070 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.07704488 0.00000050 -0.00000066 0.00000000 ATVX 1 Mu1.0014 Se1.024 0.09831089 0.00000261 -0.00000201 0.00000000 ATVX 1 Mu1.0015 Se1.024 0.10456742 -0.00000577 0.00000410 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.11136930 0.00000613 -0.00000362 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.11722767 -0.00000600 0.00000395 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.12587577 0.00000560 -0.00000484 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.13624398 -0.00004562 0.00003868 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.13700291 0.00012929 -0.00010797 -0.00000001 ATVX 1 Mu1.0021 Se1.024 0.13814573 -0.00001486 0.00000735 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.14271008 0.00001414 -0.00001217 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.14544060 -0.00000646 0.00000338 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.15097915 0.00000186 -0.00000142 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.15577346 -0.00000151 0.00000207 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.16704228 0.00000098 -0.00000026 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.16781514 -0.00000504 0.00000570 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.17885625 0.00000203 0.00000081 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.18492114 0.00000146 -0.00000233 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.19527971 0.00000183 -0.00000088 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.20086182 -0.00000037 0.00000293 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.20431607 -0.00000322 0.00000132 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.20761706 -0.00000424 0.00000662 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.20948466 -0.00002131 0.00000871 0.00000000 ATVX 1 Mu1.0035 Se1.024 0.21274003 -0.00000144 -0.00000464 0.00000000 ATVX 1 Mu1.0036 Se1.024 0.21700125 -0.00001757 0.00001728 0.00000000 ATVX 1 Mu1.0037 Se1.024 0.22149726 -0.00001978 0.00002465 0.00000000 ATVX 1 Mu1.0038 Se1.024 0.22549208 0.00002942 -0.00004149 0.00000000 ATVX 1 Mu1.0039 Se1.024 0.22713525 -0.00001372 0.00000578 0.00000000 ATVX 1 Mu1.0040 Se1.024 0.23084394 0.00005194 -0.00007688 0.00000000 ATVX 1 Mu1.0041 Se1.024 0.23173071 0.00006359 -0.00008868 -0.00000001 ATVX 1 Mu1.0042 Se1.024 0.23313323 0.00001698 -0.00001896 0.00000000 ATVX 1 Mu1.0043 Se1.024 0.23894053 -0.00001803 0.00002374 0.00000000 ATVX 1 Mu1.0044 Se1.024 0.23978407 0.00002482 -0.00002818 0.00000000 ATVX 1 Mu1.0045 Se1.024 0.24103599 -0.00001780 0.00002275 0.00000000 ATVX 1 Mu1.0046 Se1.024 0.24335763 0.00000656 -0.00000890 0.00000000 ATVX 1 Mu1.0047 Se1.024 0.24559914 -0.00001048 0.00001131 0.00000000 ATVX 1 Mu1.0048 Se1.024 0.25533120 0.00000543 -0.00000643 0.00000000 ATVX 1 Mu1.0049 Se1.024 0.25696658 0.00000732 -0.00000734 0.00000000 ATVX 1 Mu1.0050 Se1.024 0.25837711 -0.00001753 0.00002522 0.00000000 ATVX 1 Mu1.0051 Se1.024 0.26193682 0.00000387 -0.00000891 0.00000000 ATVX 1 Mu1.0052 Se1.024 0.26389025 -0.00000426 0.00000255 0.00000000 ATVX 1 Mu1.0053 Se1.024 0.26602271 0.00000615 -0.00001020 0.00000000 ATVX 1 Mu1.0054 Se1.024 0.26888728 0.00000498 -0.00000588 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.27061395 0.00000819 -0.00000968 0.00000000 ATVX 1 Mu1.0056 Se1.024 0.27180779 0.00002276 -0.00003584 0.00000000 ATVX 1 Mu1.0057 Se1.024 0.27344310 0.00001928 -0.00003006 0.00000000 ATVX 1 Mu1.0058 Se1.024 0.27380532 0.00000054 -0.00000262 0.00000000 ATVX 1 Mu1.0059 Se1.024 0.27406228 -0.00000254 0.00001405 0.00000000 ATVX 1 Mu1.0060 Se1.024 0.27812858 0.00000263 -0.00000730 0.00000000 ATVX 1 Mu1.0061 Se1.024 0.28029772 -0.00000342 0.00000500 0.00000000 ATVX 1 Mu1.0062 Se1.024 0.28144407 0.00000218 -0.00000504 0.00000000 ATVX 1 Mu1.0063 Se1.024 0.28564904 -0.00001351 0.00001590 0.00000000 ATVX 1 Mu1.0064 Se1.024 0.28719142 -0.00000170 0.00000073 0.00000000 ATVX 1 Mu1.0065 Se1.024 0.28809510 0.00000715 -0.00000860 0.00000000 ATVX 1 Mu1.0066 Se1.024 0.29016295 0.00000127 -0.00000043 0.00000000 ATVX 1 Mu1.0067 Se1.024 0.29240342 -0.00000067 0.00000203 0.00000000 ATVX 1 Mu1.0068 Se1.024 0.29316586 0.00000255 -0.00000804 0.00000000 ATVX 1 Mu1.0069 Se1.024 0.29535369 0.00000252 -0.00000303 0.00000000 ATVX 1 Mu1.0070 Se1.024 0.29821770 -0.00000295 0.00000560 0.00000000 ATVX 1 Mu1.0001 Se1.025 -0.15190675 -0.00002727 -0.00002709 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Mu1.0001 Se2.015 In2.006 In1.012 0.26645000 -0.00003270 0.00004738 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.012 0.28539821 0.00035751 -0.00043469 -0.00000016 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.012 0.29080349 -0.00004052 0.00006495 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.013 0.22261056 -0.00050681 0.00059122 -0.00000030 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.013 0.24155878 0.00017329 -0.00020694 -0.00000004 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.013 0.24696406 -0.00072345 0.00090689 -0.00000066 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.013 0.25080390 -0.00051226 0.00062425 -0.00000032 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.013 0.26975211 0.00011116 -0.00014611 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.013 0.27515739 -0.00070240 0.00090871 -0.00000064 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.014 0.19898741 -0.00057836 0.00062725 -0.00000036 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.014 0.21793563 0.00071945 -0.00083860 -0.00000060 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.014 0.22334091 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Mu1.0002 Se2.015 In2.006 In1.015 0.22514970 0.00077154 -0.00088312 -0.00000068 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.015 0.23055498 0.00041941 -0.00051349 -0.00000022 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.015 0.29514539 -0.00010838 0.00012347 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.015 0.25782151 0.00037454 -0.00044490 -0.00000017 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.015 0.27676973 0.00029454 -0.00052627 -0.00000016 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.015 0.28217501 0.00050356 -0.00063163 -0.00000032 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.015 0.28454873 -0.00005264 0.00006308 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.15543856 -0.00052502 0.00048287 -0.00000025 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.016 0.17438678 0.00013836 -0.00014361 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.016 0.17979206 -0.00071931 0.00075815 -0.00000055 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.016 0.24438247 0.00072210 -0.00087311 -0.00000063 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.18363189 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Mu1.0001 Se2.020 In2.006 In1.016 0.29978015 0.00006697 -0.00007083 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.13369037 -0.00016489 0.00014107 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.017 0.15263858 0.00067042 -0.00061414 -0.00000041 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.017 0.15804386 -0.00024989 0.00024701 -0.00000006 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.017 0.22263428 0.00037878 -0.00042844 -0.00000016 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.16188370 -0.00012895 0.00012116 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.017 0.18083192 0.00047759 -0.00048452 -0.00000023 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.017 0.18623720 -0.00019320 0.00021794 -0.00000004 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.017 0.25082761 0.00023604 -0.00027721 -0.00000007 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.21350374 0.00017402 -0.00018474 -0.00000003 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.017 0.23245195 0.00016323 -0.00029297 -0.00000005 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.017 0.23785723 0.00019066 -0.00020520 -0.00000004 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.017 0.24023095 -0.00009974 0.00011538 -0.00000001 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.017 0.25917917 0.00016775 -0.00021374 -0.00000004 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.017 0.26458445 -0.00012503 0.00017610 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.017 0.26868511 0.00029477 -0.00038858 -0.00000011 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.017 0.28763332 -0.00090265 0.00119055 -0.00000107 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.017 0.29303860 0.00043858 -0.00058770 -0.00000026 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.017 0.27643829 0.00019228 -0.00025033 -0.00000005 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.017 0.29538650 -0.00024866 0.00032101 -0.00000008 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.017 0.27803196 -0.00023287 0.00027822 -0.00000006 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.017 0.29698018 -0.00012967 0.00014504 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.011 0.28799326 -0.00033324 0.00042216 -0.00000014 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.012 0.22277323 -0.00014152 0.00016557 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.012 0.24172144 0.00057279 -0.00068316 -0.00000039 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.012 0.24712672 -0.00020065 0.00025574 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.012 0.25096656 -0.00001728 0.00002342 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.012 0.26991478 0.00006739 -0.00008012 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.012 0.27532006 -0.00002485 0.00003528 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.20712713 -0.00026318 0.00028867 -0.00000008 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.013 0.22607534 0.00038161 -0.00045266 -0.00000017 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.013 0.23148063 -0.00038611 0.00046060 -0.00000018 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.013 0.29607104 0.00020312 -0.00027307 -0.00000006 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.013 0.23532046 -0.00006988 0.00006957 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.013 0.25426868 0.00038420 -0.00047448 -0.00000018 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.013 0.25967396 -0.00008276 0.00009587 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.013 0.28694050 0.00011609 -0.00016532 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.18350398 -0.00005926 0.00006026 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.014 0.20245219 0.00091537 -0.00100631 -0.00000092 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.014 0.20785747 -0.00001804 0.00004696 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.014 0.27244789 0.00124009 -0.00147848 -0.00000183 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.21169731 -0.00029046 0.00033854 -0.00000010 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.014 0.23064553 0.00024226 -0.00026149 -0.00000006 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.014 0.23605081 -0.00046216 0.00057131 -0.00000026 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.014 0.26331734 -0.00041447 0.00051633 -0.00000021 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.014 0.28226556 -0.00035292 0.00043590 -0.00000015 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.014 0.28767084 -0.00071077 0.00092636 -0.00000066 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.014 0.29004456 0.00002169 -0.00004854 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.16252471 -0.00012293 0.00011969 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.015 0.18147293 0.00066786 -0.00066792 -0.00000045 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.015 0.18687821 -0.00021455 0.00022272 -0.00000005 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.015 0.25146862 0.00032008 -0.00041684 -0.00000013 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.19071804 0.00012435 -0.00014023 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.015 0.20966626 -0.00000720 0.00004967 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.015 0.21507154 0.00020984 -0.00025585 -0.00000005 VJAIP 1 Mu1.0004 Se2.015 In2.007 In1.015 0.27966195 0.00007820 -0.00013856 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.015 0.24233808 0.00032861 -0.00040031 -0.00000013 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.015 0.26128630 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Mu1.0003 Se2.015 In2.007 In1.016 0.19250196 -0.00010951 0.00009512 -0.00000001 VJAIP 1 Mu1.0004 Se2.015 In2.007 In1.016 0.25709237 0.00054079 -0.00065781 -0.00000036 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.016 0.21976849 0.00017501 -0.00021506 -0.00000004 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.016 0.23871671 0.00039228 -0.00047538 -0.00000019 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.016 0.24412199 0.00030063 -0.00033189 -0.00000010 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.016 0.24649571 -0.00035363 0.00050058 -0.00000018 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.016 0.26544392 -0.00012597 0.00015286 -0.00000002 VJAIP 1 Mu1.0003 Se2.017 In2.007 In1.016 0.27084920 -0.00054579 0.00082447 -0.00000045 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.016 0.27494986 0.00058660 -0.00074105 -0.00000043 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.016 0.29389808 -0.00010949 0.00016350 -0.00000002 VJAIP 1 Mu1.0003 Se2.018 In2.007 In1.016 0.29930336 0.00090598 -0.00115077 -0.00000104 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.016 0.28270304 0.00000556 -0.00000181 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.016 0.28429672 0.00002531 -0.00002907 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.11820693 -0.00011400 0.00008296 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.017 0.13715515 0.00042968 -0.00035808 -0.00000015 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.017 0.14256043 -0.00019178 0.00017386 -0.00000003 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.017 0.20715084 0.00029693 -0.00032597 -0.00000010 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.14640027 -0.00000432 0.00000531 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.017 0.16534848 0.00019915 -0.00016779 -0.00000003 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.017 0.17075376 -0.00000750 0.00001466 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.007 In1.017 0.23534418 0.00002327 -0.00001986 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.19802030 0.00010824 -0.00012104 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.017 0.21696852 -0.00016136 0.00017859 -0.00000003 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.017 0.22237380 0.00021496 -0.00023371 -0.00000005 VJAIP 1 Mu1.0004 Se2.016 In2.007 In1.017 0.28696421 -0.00008570 0.00010100 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.017 0.22474751 -0.00006874 0.00008344 -0.00000001 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.017 0.24369573 0.00038852 -0.00055181 -0.00000021 VJAIP 1 Mu1.0003 Se2.017 In2.007 In1.017 0.24910101 -0.00013700 0.00019186 -0.00000003 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.017 0.25320167 0.00018696 -0.00023324 -0.00000004 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.017 0.27214989 -0.00062318 0.00077729 -0.00000048 VJAIP 1 Mu1.0003 Se2.018 In2.007 In1.017 0.27755517 0.00032118 -0.00040781 -0.00000013 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.017 0.26095485 0.00004944 -0.00007080 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.017 0.27990307 -0.00061095 0.00078444 -0.00000048 VJAIP 1 Mu1.0003 Se2.019 In2.007 In1.017 0.28530835 0.00004078 -0.00007608 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.017 0.26254853 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0.00051248 -0.00059141 -0.00000030 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.28632308 0.00038723 -0.00047702 -0.00000018 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.23083322 0.00007357 -0.00009328 -0.00000001 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.014 0.29933332 -0.00081634 0.00098804 -0.00000081 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.25210367 0.00018815 -0.00022856 -0.00000004 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.26722055 0.00112694 -0.00140493 -0.00000158 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.27858526 0.00024012 -0.00031922 -0.00000008 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.28249730 -0.00203837 0.00260255 -0.00000530 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.28752646 0.00027883 -0.00034262 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.08868806 0.00000755 -0.00000647 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.15718815 -0.00032278 0.00030353 -0.00000010 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.11244936 -0.00050920 0.00035263 -0.00000018 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.18094946 -0.00029356 0.00031640 -0.00000009 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.12601503 -0.00083783 0.00064079 -0.00000054 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.19451512 -0.00000376 -0.00000924 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.14426191 0.00010529 -0.00008532 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.21276201 0.00030761 -0.00035051 -0.00000011 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.15433892 0.00081055 -0.00073947 -0.00000060 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.22283901 0.00014254 -0.00014375 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.18211590 0.00016339 -0.00016212 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.25061600 0.00021441 -0.00026827 -0.00000006 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.19684372 0.00072857 -0.00076011 -0.00000055 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.26534382 0.00073415 -0.00093838 -0.00000069 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.20985395 -0.00184533 0.00203022 -0.00000375 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.27835405 -0.00011974 0.00014265 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.23112440 -0.00004431 0.00006404 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.015 0.29962450 -0.00005095 0.00006036 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.24624128 -0.00032195 0.00039058 -0.00000013 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.25760600 0.00138496 -0.00166814 -0.00000231 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.26151804 -0.00081033 0.00099811 -0.00000081 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.26654720 -0.00032724 0.00047139 -0.00000015 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.28180772 -0.00127120 0.00156526 -0.00000199 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.29384386 -0.00119494 0.00152627 -0.00000182 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.29833595 -0.00013362 0.00018071 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.06611847 0.00004290 -0.00001914 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.13461857 0.00007150 -0.00006164 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.08987977 0.00010143 -0.00006014 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.15837987 -0.00007513 0.00006217 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.10344544 0.00088314 -0.00058813 -0.00000052 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.17194554 -0.00070831 0.00066980 -0.00000047 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.12169233 -0.00011731 0.00008162 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.19019242 -0.00000250 0.00000679 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.13176933 0.00051167 -0.00040578 -0.00000021 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.20026943 0.00037345 -0.00038881 -0.00000015 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.15954632 0.00003897 -0.00003727 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.22804641 -0.00003067 0.00004087 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.17427414 -0.00026073 0.00026013 -0.00000007 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.24277423 0.00012082 -0.00012347 -0.00000001 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.18728437 0.00040915 -0.00041776 -0.00000017 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.25578446 -0.00086889 0.00100461 -0.00000087 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.20855482 -0.00022326 0.00022550 -0.00000005 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.27705491 0.00008527 -0.00010156 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.22367170 -0.00011104 0.00011348 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.29217179 -0.00008078 0.00009500 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.23503641 -0.00146454 0.00172615 -0.00000253 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.23894845 0.00075709 -0.00090952 -0.00000069 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.24397761 -0.00048497 0.00053860 -0.00000026 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.25923813 0.00005305 -0.00006698 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.27127427 -0.00005946 0.00004108 0.00000000 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.27576636 0.00032498 -0.00041813 -0.00000014 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.016 0.29840200 -0.00013494 0.00019244 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.04437028 -0.00004494 0.00001317 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.11287038 -0.00016379 0.00011840 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.06813158 -0.00010876 0.00004756 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.13663168 -0.00018407 0.00015896 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.08169725 -0.00030456 0.00015773 -0.00000005 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.15019734 -0.00011690 0.00008922 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.09994413 0.00018090 -0.00011646 -0.00000002 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.16844423 0.00015519 -0.00015133 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.11002114 0.00039780 -0.00027482 -0.00000011 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.17852124 0.00013634 -0.00012144 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.13779812 0.00007444 -0.00006231 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.20629822 0.00012081 -0.00013683 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.15252594 0.00036216 -0.00031932 -0.00000012 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.22102604 0.00041345 -0.00047982 -0.00000020 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.16553618 -0.00085613 0.00080901 -0.00000069 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.23403627 -0.00020772 0.00022282 -0.00000005 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.18680663 0.00016352 -0.00017007 -0.00000003 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.25530672 -0.00003312 0.00003839 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.20192350 0.00009620 -0.00010857 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.27042360 0.00012322 -0.00014605 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.21328822 0.00048410 -0.00052252 -0.00000025 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.28178832 0.00006957 -0.00007285 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.21720026 -0.00060535 0.00069261 -0.00000042 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.28570035 -0.00022035 0.00024246 -0.00000005 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.22222942 0.00003229 -0.00000174 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.29072951 0.00000476 0.00000820 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.23748994 -0.00043123 0.00049513 -0.00000021 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.24952608 -0.00041253 0.00048949 -0.00000020 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.25401817 -0.00024564 0.00029746 -0.00000007 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.27665381 0.00047936 -0.00058970 -0.00000028 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.29150279 -0.00017247 0.00022905 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.29701799 -0.00017282 0.00029018 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.28137189 -0.00010457 0.00016636 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.26572579 -0.00026638 0.00035914 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.29391912 -0.00021088 0.00028708 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.25774874 0.00015670 -0.00020410 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.28594207 0.00013413 -0.00017415 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.24210264 -0.00018085 0.00020842 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.27029597 -0.00012036 0.00015074 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.21847949 -0.00003307 0.00004751 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.28697958 0.00064398 -0.00079796 -0.00000051 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.24667282 -0.00015053 0.00018605 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.014 In1.014 0.29829286 -0.00029205 0.00040602 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23676947 0.00042691 -0.00053319 -0.00000023 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26496281 -0.00000980 -0.00001173 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.22112337 0.00028632 -0.00032751 -0.00000009 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.28962347 0.00016706 -0.00018314 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.24931671 0.00040584 -0.00049691 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.19750022 0.00026447 -0.00028639 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.26600032 0.00028488 -0.00034759 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.22569356 0.00033625 -0.00039185 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.29419365 -0.00019782 0.00024524 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.27731359 0.00010558 -0.00014380 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.17652095 0.00032493 -0.00032287 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.24502105 0.00013985 -0.00016503 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.20471429 -0.00041597 0.00047163 -0.00000020 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.27321438 0.00004748 -0.00003313 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.25633432 -0.00088802 0.00109533 -0.00000097 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.28306154 0.00029874 -0.00039877 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.010 0.29920113 -0.00015647 0.00020139 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.27941992 -0.00000686 -0.00000429 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.21419989 -0.00003807 0.00004816 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.28269998 0.00045269 -0.00059474 -0.00000027 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.24239322 0.00004991 -0.00004061 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.29401325 -0.00002111 0.00004978 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.19855379 -0.00025355 0.00028651 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.26705388 0.00060695 -0.00072621 -0.00000044 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.22674712 -0.00037021 0.00045480 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.29524722 0.00102664 -0.00126075 -0.00000129 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.27836716 -0.00023611 0.00031591 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.17493063 -0.00033719 0.00033809 -0.00000011 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.24343073 0.00068461 -0.00081849 -0.00000056 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.20312397 -0.00019354 0.00021281 -0.00000004 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.27162406 0.00079529 -0.00095990 -0.00000076 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.25474400 0.00008339 -0.00010311 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.28147122 -0.00026829 0.00036769 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.15395137 0.00012163 -0.00011694 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.22245146 0.00010837 -0.00010561 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.18214470 0.00056390 -0.00058352 -0.00000033 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.25064480 -0.00023926 0.00028738 -0.00000007 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.23376474 0.00043200 -0.00052158 -0.00000023 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.26049195 -0.00008051 0.00008150 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.28894611 -0.00024827 0.00032859 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.015 0.29669929 0.00044236 -0.00058258 -0.00000026 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.015 0.29829296 -0.00002816 0.00004259 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.13138178 -0.00011443 0.00010207 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.19988188 0.00032605 -0.00035123 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.15957512 -0.00038797 0.00037126 -0.00000014 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.22807521 0.00072175 -0.00080271 -0.00000058 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.21119515 -0.00032084 0.00037816 -0.00000012 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.27969525 0.00027078 -0.00036392 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.23792236 0.00006324 -0.00008313 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.26637652 0.00016814 -0.00022162 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.27412970 -0.00002440 0.00003421 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.27572338 -0.00005513 0.00007488 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In1.016 In1.016 0.29812624 -0.00041642 0.00054102 -0.00000023 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.27745294 0.00009657 -0.00011951 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.25767173 -0.00002651 0.00003673 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.28586506 -0.00003217 0.00004266 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.19245169 0.00019714 -0.00021645 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.26095179 0.00026813 -0.00033364 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.22064503 0.00001276 -0.00001616 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.28914512 0.00006394 -0.00008325 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.27226506 0.00002395 -0.00004390 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.29899228 0.00001584 -0.00001755 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.17680559 0.00004569 -0.00004112 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.24530569 0.00025121 -0.00029472 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.20499893 0.00007993 -0.00008182 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.27349902 0.00020597 -0.00024331 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.25661896 0.00012824 -0.00016118 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.28334618 -0.00005399 0.00006492 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.15318244 0.00005804 -0.00004905 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.22168254 0.00030761 -0.00034753 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.18137578 0.00006860 -0.00006599 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.24987587 0.00019102 -0.00021892 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.23299581 0.00002166 -0.00002387 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.25972302 0.00005224 -0.00006810 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.28817718 -0.00002442 0.00001940 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.29593036 -0.00002793 0.00003371 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.29752404 0.00001325 -0.00001536 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.13220318 0.00026043 -0.00021238 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.20070327 0.00011719 -0.00012497 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.16039651 -0.00006840 0.00006769 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.22889661 0.00003635 -0.00003045 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.21201655 -0.00049047 0.00054123 -0.00000027 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.28051664 -0.00014653 0.00015349 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.23874376 0.00019268 -0.00023957 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.26719792 -0.00043055 0.00052826 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.27495110 -0.00042923 0.00054451 -0.00000023 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.27654477 0.00039500 -0.00047378 -0.00000019 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.29894764 -0.00038590 0.00048885 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.10963359 0.00000134 -0.00000083 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.17813369 0.00017658 -0.00017398 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.13782692 0.00009459 -0.00007588 -0.00000001 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.20632702 0.00020231 -0.00021419 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.18944696 0.00017549 -0.00018542 -0.00000003 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.25794706 -0.00027265 0.00031292 -0.00000009 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.21617417 -0.00003191 0.00003090 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.28467427 0.00005707 -0.00008218 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.24462833 0.00003848 -0.00004944 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.25238151 0.00011933 -0.00015067 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.25397518 -0.00017929 0.00021148 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.27637805 0.00017564 -0.00021701 -0.00000004 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.016 0.29759712 -0.00030670 0.00039429 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.08788540 0.00007879 -0.00004429 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.15638549 0.00009779 -0.00008929 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.11607873 0.00001336 -0.00000914 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.18457883 0.00003838 -0.00003233 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.16769877 -0.00015131 0.00014393 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.23619886 -0.00005262 0.00004524 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.19442598 0.00005632 -0.00006293 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.26292608 0.00003876 -0.00005176 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.22288014 -0.00014756 0.00016374 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.29138023 -0.00014936 0.00018484 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.23063332 -0.00010074 0.00011760 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.29913341 -0.00008098 0.00010346 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.23222699 0.00016150 -0.00018199 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.25462986 -0.00004994 0.00005506 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.27584892 0.00026636 -0.00033061 -0.00000009 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.28432662 -0.00015911 0.00020392 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.26719501 -0.00043269 0.00059120 -0.00000026 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.29538834 -0.00007868 0.00016897 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.21611921 -0.00092017 0.00107728 -0.00000099 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.28461931 0.00227388 -0.00283450 -0.00000645 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.24431255 -0.00076905 0.00093912 -0.00000072 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.29593258 -0.00087947 0.00135004 -0.00000119 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.25171157 0.00114675 -0.00143282 -0.00000164 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27990490 0.00006325 -0.00014783 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.20063578 -0.00029939 0.00033379 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.26913587 0.00106758 -0.00127196 -0.00000136 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.22882911 0.00016568 -0.00020690 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.29732921 0.00032968 -0.00033019 -0.00000011 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.28044915 0.00081424 -0.00113886 -0.00000093 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.18515234 0.00097070 -0.00097563 -0.00000095 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.25365244 -0.00022985 0.00032229 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.21334568 -0.00064172 0.00078969 -0.00000051 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.28184577 0.00011600 -0.00006763 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.26496571 -0.00154165 0.00190322 -0.00000293 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.29169292 0.00095503 -0.00138163 -0.00000132 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.29339020 -0.00015960 0.00013812 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.21712438 0.00071243 -0.00083316 -0.00000059 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.28562448 0.00037402 -0.00054851 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.24531772 -0.00000313 -0.00004758 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.29693775 -0.00034177 0.00054454 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.16604859 0.00006061 -0.00007373 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.23454869 -0.00013312 0.00020038 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.19424192 0.00041878 -0.00047434 -0.00000020 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.26274202 -0.00064678 0.00081451 -0.00000053 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.24586196 0.00062804 -0.00092403 -0.00000058 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.27258917 -0.00026854 0.00037403 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.15056516 0.00079437 -0.00068719 -0.00000055 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.21906525 -0.00034089 0.00041371 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17875849 -0.00051632 0.00058079 -0.00000030 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.24725859 0.00007700 -0.00006542 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.23037852 -0.00122138 0.00148174 -0.00000181 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.29887862 0.00013463 -0.00010635 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25710574 0.00075697 -0.00103518 -0.00000078 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.28555989 -0.00160135 0.00197968 -0.00000317 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.29331308 0.00075319 -0.00092890 -0.00000070 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.29490675 0.00000975 0.00006380 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.11597797 0.00023688 -0.00015232 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.18447806 -0.00004843 0.00004050 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.14417130 -0.00025314 0.00024267 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.21267140 0.00012560 -0.00013736 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.19579134 -0.00063230 0.00075209 -0.00000048 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.26429143 0.00011568 -0.00017161 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.22251855 0.00020145 -0.00025265 -0.00000005 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.29101865 -0.00005621 0.00007205 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.25097271 -0.00057487 0.00066342 -0.00000038 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.25872589 0.00034211 -0.00039658 -0.00000014 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.26031956 0.00015076 -0.00013791 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.28272243 -0.00007542 0.00008629 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.27274359 -0.00039919 0.00048875 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.19647777 0.00031543 -0.00032585 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.26497787 -0.00033543 0.00040117 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.22467110 -0.00014075 0.00014364 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.29317120 0.00002464 -0.00001423 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.27629114 -0.00027634 0.00033939 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.14540198 -0.00061146 0.00054629 -0.00000033 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.21390207 -0.00085968 0.00089880 -0.00000077 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.17359531 -0.00055183 0.00054940 -0.00000030 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.24209541 0.00057460 -0.00066211 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.22521535 -0.00001728 0.00005399 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.29371544 0.00091022 -0.00111333 -0.00000101 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.25194256 -0.00020181 0.00024917 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.28039672 0.00102259 -0.00131554 -0.00000135 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.28814990 -0.00077230 0.00100833 -0.00000078 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.28974357 0.00030438 -0.00041235 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.12991854 0.00095484 -0.00075234 -0.00000072 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.19841864 -0.00016941 0.00017754 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.15811188 -0.00090967 0.00083693 -0.00000076 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.22661197 -0.00002463 0.00000903 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.20973191 -0.00183016 0.00201525 -0.00000369 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.27823201 0.00004633 -0.00004327 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.23645912 0.00066913 -0.00076641 -0.00000051 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.26491328 -0.00186049 0.00228052 -0.00000424 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.27266646 0.00168661 -0.00207183 -0.00000349 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.27426014 -0.00036999 0.00052607 -0.00000019 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.29666300 -0.00144524 0.00185875 -0.00000269 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.09533136 0.00060145 -0.00036648 -0.00000022 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.16383145 0.00010328 -0.00008593 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.12352469 -0.00027355 0.00020410 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.19202479 -0.00014149 0.00013552 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.17514472 -0.00099412 0.00096619 -0.00000096 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.24364482 -0.00018340 0.00021042 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.20187194 0.00037178 -0.00039031 -0.00000015 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.27037203 0.00009826 -0.00010935 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.23032609 -0.00128484 0.00148559 -0.00000191 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.29882619 -0.00002553 0.00001779 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23807928 0.00108625 -0.00127382 -0.00000138 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23967295 0.00006711 -0.00002997 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.26207582 -0.00049998 0.00061330 -0.00000031 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.28329488 -0.00100437 0.00127579 -0.00000128 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.29177257 -0.00096359 0.00123872 -0.00000119 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.07468474 0.00153516 -0.00074015 -0.00000114 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.14318484 0.00009368 -0.00008158 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.10287808 -0.00096719 0.00062882 -0.00000061 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.17137817 0.00020364 -0.00018128 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.15449811 -0.00193007 0.00173057 -0.00000334 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.22299821 0.00029367 -0.00035900 -0.00000011 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.18122532 0.00112048 -0.00112452 -0.00000126 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.24972542 -0.00002341 0.00001733 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.20967948 -0.00212078 0.00230590 -0.00000489 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.27817958 -0.00017996 0.00020914 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.21743266 0.00000058 0.00003199 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.28593276 -0.00008617 0.00010229 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.21902634 0.00057217 -0.00057618 -0.00000033 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.28752643 -0.00015109 0.00019021 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.24142920 -0.00198035 0.00234008 -0.00000463 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.26264827 0.00011858 -0.00013540 -0.00000002 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.27112596 -0.00239543 0.00299251 -0.00000717 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.011 0.29136519 0.00035758 -0.00048991 -0.00000018 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.22614516 0.00000950 -0.00001155 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.24509338 0.00011334 -0.00014334 -0.00000002 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.012 0.25049866 0.00002084 -0.00002646 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.24990646 0.00006831 -0.00008611 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.26885468 0.00008281 -0.00006425 -0.00000001 VJAIM 1 Mu1.0003 Se1.025 In1.013 In1.012 0.27425996 0.00008943 -0.00011978 -0.00000001 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.26347213 0.00033953 -0.00045304 -0.00000015 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.28242035 -0.00017591 0.00021363 -0.00000004 VJAIM 1 Mu1.0003 Se1.026 In1.013 In1.012 0.28782563 0.00050398 -0.00068604 -0.00000035 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.012 0.28171901 -0.00002962 0.00003942 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.013 In1.012 0.29179602 0.00009216 -0.00015276 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.010 0.28752326 -0.00003712 0.00005544 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.26774204 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Mu1.0002 Se1.026 In1.014 In1.012 0.25879719 -0.00085392 0.00104464 -0.00000089 VJAIM 1 Mu1.0003 Se1.026 In1.014 In1.012 0.26420247 0.00008016 -0.00008097 -0.00000001 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.012 0.25809586 -0.00008248 0.00009069 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.012 0.27704408 -0.00005852 0.00003666 0.00000000 VJAIM 1 Mu1.0003 Se1.027 In1.014 In1.012 0.28244936 -0.00012234 0.00014107 -0.00000002 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.012 0.26817287 -0.00016288 0.00021084 -0.00000003 VJAIM 1 Mu1.0002 Se1.028 In1.014 In1.012 0.28712109 -0.00034243 0.00046269 -0.00000016 VJAIM 1 Mu1.0003 Se1.028 In1.014 In1.012 0.29252637 -0.00022291 0.00030607 -0.00000007 VJAIM 1 Mu1.0001 Se1.029 In1.014 In1.012 0.29594985 -0.00000116 0.00000811 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.18687591 0.00001149 -0.00001241 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.013 0.20582413 0.00009222 -0.00011224 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.013 0.21122941 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0.00028772 -0.00000007 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.011 0.28159941 0.00013670 -0.00016045 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.012 0.18818604 -0.00003471 0.00003791 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.012 0.20713426 -0.00009170 0.00011227 -0.00000001 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.012 0.21253954 -0.00004747 0.00006135 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.008 In1.012 0.27712995 -0.00029940 0.00035820 -0.00000011 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.012 0.21637937 0.00001786 -0.00002381 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.012 0.23532759 -0.00019605 0.00022173 -0.00000004 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.012 0.24073287 0.00002799 -0.00004009 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.012 0.26799941 -0.00001617 0.00002160 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.012 0.28694763 -0.00016047 0.00022822 -0.00000004 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.012 0.29235291 -0.00003229 0.00004451 0.00000000 VJAIM 1 Mu1.0001 Se2.017 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Se2.018 In2.008 In1.015 0.26293226 0.00020646 -0.00026112 -0.00000005 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.015 0.28188048 0.00037419 -0.00048581 -0.00000018 VJAIM 1 Mu1.0003 Se2.018 In2.008 In1.015 0.28728576 0.00031076 -0.00040782 -0.00000013 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.015 0.27068544 -0.00009489 0.00011845 -0.00000001 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.015 0.28963366 -0.00008849 0.00011868 -0.00000001 VJAIM 1 Mu1.0003 Se2.019 In2.008 In1.015 0.29503894 -0.00015812 0.00018363 -0.00000003 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.015 0.27227912 -0.00002172 0.00002004 0.00000000 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.015 0.29122733 -0.00015225 0.00019192 -0.00000003 VJAIM 1 Mu1.0003 Se2.020 In2.008 In1.015 0.29663261 -0.00003353 0.00003432 0.00000000 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.015 0.29468198 -0.00000976 0.00000584 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 0.10536794 -0.00016872 0.00010846 -0.00000002 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.016 0.12431615 -0.00019133 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0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.20192350 -0.00019874 0.00022368 -0.00000004 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.017 0.27042360 0.00001822 -0.00002645 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.21328822 0.00016301 -0.00016467 -0.00000003 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.017 0.28178832 0.00038098 -0.00045570 -0.00000017 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.21720026 0.00024563 -0.00030374 -0.00000007 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.017 0.28570035 -0.00033891 0.00041423 -0.00000014 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.22222942 -0.00013625 0.00017241 -0.00000002 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.29072951 0.00002868 -0.00004020 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.23748994 0.00008010 -0.00008838 -0.00000001 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.24952608 0.00014978 -0.00018017 -0.00000003 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.25401817 0.00005452 -0.00008726 0.00000000 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.27665381 0.00010173 -0.00011474 -0.00000001 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.29150279 -0.00030705 0.00036639 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.28137189 0.00014685 -0.00016606 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.25774874 0.00028714 -0.00034447 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.28594207 0.00008301 -0.00008680 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.24210264 -0.00018748 0.00023717 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.27029597 -0.00015192 0.00020418 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23676947 -0.00031564 0.00037651 -0.00000012 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26496281 -0.00008635 0.00010028 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.22112337 -0.00062184 0.00069767 -0.00000043 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.28962347 0.00021340 -0.00026293 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.24931671 -0.00033642 0.00039171 -0.00000013 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.19750022 -0.00063609 0.00067581 -0.00000043 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.26600032 0.00029560 -0.00034134 -0.00000010 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.22569356 -0.00036380 0.00040446 -0.00000015 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.29419365 -0.00040266 0.00049405 -0.00000020 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.27731359 0.00014696 -0.00017064 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.010 0.29920113 0.00025265 -0.00032790 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.27941992 0.00005079 -0.00005405 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.21419989 0.00019003 -0.00020782 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.28269998 -0.00034361 0.00041674 -0.00000014 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.24239322 0.00008401 -0.00007947 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.29401325 0.00009790 -0.00014031 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.19855379 0.00017884 -0.00019171 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.26705388 -0.00024212 0.00028483 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.22674712 -0.00011344 0.00014329 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.29524722 0.00040707 -0.00049700 -0.00000020 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.27836716 -0.00003575 0.00005490 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.17493063 0.00026221 -0.00025587 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.24343073 -0.00031055 0.00036337 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.20312397 0.00015427 -0.00017077 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.27162406 0.00024511 -0.00027926 -0.00000007 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.25474400 -0.00001717 0.00002253 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.28147122 0.00015789 -0.00019030 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.15395137 0.00038649 -0.00034336 -0.00000013 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.22245146 -0.00028250 0.00031282 -0.00000009 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.18214470 0.00054215 -0.00054338 -0.00000029 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.25064480 0.00050066 -0.00058445 -0.00000029 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.23376474 -0.00012537 0.00014540 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.26049195 0.00005296 -0.00007042 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.28894611 -0.00065100 0.00082752 -0.00000054 VJAIM 2 Mu2.0001 Se2.019 In1.016 In1.015 0.29669929 -0.00040466 0.00052943 -0.00000021 VJAIM 2 Mu2.0001 Se2.020 In1.016 In1.015 0.29829296 0.00022739 -0.00029543 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.27745294 -0.00015388 0.00017987 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.25767173 -0.00008055 0.00009595 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.28586506 -0.00006885 0.00008446 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.19245169 -0.00003690 0.00003374 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.26095179 0.00007477 -0.00008542 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.22064503 -0.00000146 0.00000594 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.28914512 -0.00002380 0.00002993 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.27226506 -0.00011062 0.00012796 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.29899228 0.00008075 -0.00010761 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.17680559 -0.00025966 0.00025205 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.24530569 0.00003228 -0.00004132 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.20499893 -0.00020474 0.00022219 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.27349902 -0.00000500 -0.00000566 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.25661896 0.00006334 -0.00007947 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.28334618 -0.00000539 0.00000735 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.15318244 -0.00024721 0.00022137 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.22168254 0.00007851 -0.00008563 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.18137578 -0.00014278 0.00013585 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.24987587 -0.00000268 -0.00000131 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.23299581 0.00007239 -0.00008076 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.25972302 -0.00017128 0.00021010 -0.00000004 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.28817718 0.00031374 -0.00040111 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.29593036 0.00014310 -0.00018757 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.29752404 -0.00013210 0.00016513 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.13220318 0.00012849 -0.00010458 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.20070327 -0.00011677 0.00011942 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.16039651 0.00022263 -0.00020696 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.22889661 0.00013359 -0.00014919 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.21201655 -0.00012483 0.00014622 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.28051664 0.00017662 -0.00020811 -0.00000004 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.23874376 0.00005958 -0.00007345 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.26719792 -0.00033795 0.00043125 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.27495110 0.00000109 0.00000860 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.27654477 0.00041910 -0.00052711 -0.00000022 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.29894764 0.00020058 -0.00025449 -0.00000005 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.10963359 -0.00019069 0.00012714 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.17813369 0.00012571 -0.00012278 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.13782692 -0.00029115 0.00023876 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.20632702 -0.00008207 0.00007630 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.18944696 0.00009707 -0.00010149 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.25794706 -0.00055469 0.00065295 -0.00000036 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.21617417 -0.00004187 0.00004711 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.28467427 0.00020232 -0.00025432 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.24462833 0.00039019 -0.00046248 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.25238151 0.00011029 -0.00013573 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.25397518 -0.00034582 0.00042209 -0.00000015 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.27637805 -0.00025759 0.00031704 -0.00000008 VJAIM 2 Mu2.0001 Se2.022 In1.017 In1.016 0.29759712 -0.00043112 0.00056311 -0.00000024 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.26719501 0.00087582 -0.00109276 -0.00000096 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.29538834 0.00050751 -0.00068185 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.25171157 -0.00062336 0.00078375 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27990490 -0.00036018 0.00048834 -0.00000018 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.20063578 -0.00089144 0.00093428 -0.00000083 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.26913587 0.00088038 -0.00101844 -0.00000090 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.22882911 -0.00022004 0.00019391 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.29732921 0.00038257 -0.00045415 -0.00000017 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.28044915 -0.00042447 0.00058736 -0.00000025 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.29339020 0.00002899 0.00000258 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.21712438 -0.00055063 0.00064914 -0.00000036 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.28562448 0.00073405 -0.00088919 -0.00000065 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.24531772 -0.00043197 0.00054383 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.29693775 -0.00010100 0.00003687 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.16604859 -0.00057439 0.00054494 -0.00000031 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.23454869 0.00066204 -0.00072542 -0.00000048 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.19424192 0.00018393 -0.00022145 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.26274202 -0.00022542 0.00027054 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.24586196 -0.00021626 0.00029004 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.27258917 -0.00006647 0.00010313 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.15056516 -0.00010141 0.00008373 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.21906525 0.00009880 -0.00009953 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17875849 -0.00009378 0.00005716 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.24725859 0.00019612 -0.00024510 -0.00000005 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.23037852 -0.00022915 0.00027663 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.29887862 0.00014678 -0.00017270 -0.00000003 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25710574 -0.00023053 0.00027689 -0.00000006 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.28555989 0.00000088 -0.00002060 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.29331308 0.00034638 -0.00044745 -0.00000015 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.29490675 0.00057357 -0.00072799 -0.00000042 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.27274359 0.00083408 -0.00105640 -0.00000088 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.19647777 -0.00024052 0.00028676 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.26497787 -0.00046105 0.00053172 -0.00000025 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.22467110 0.00001296 -0.00002986 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.29317120 0.00016224 -0.00019369 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.27629114 -0.00030988 0.00036637 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.14540198 0.00104653 -0.00088482 -0.00000093 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.21390207 -0.00146709 0.00154132 -0.00000226 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.17359531 0.00074998 -0.00072573 -0.00000054 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.24209541 0.00069298 -0.00077181 -0.00000053 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.22521535 -0.00025937 0.00028074 -0.00000007 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.29371544 0.00145468 -0.00178049 -0.00000259 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.25194256 0.00053235 -0.00063811 -0.00000034 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.28039672 -0.00141247 0.00177000 -0.00000250 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.28814990 -0.00088795 0.00116356 -0.00000103 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.28974357 0.00031583 -0.00040767 -0.00000013 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.12991854 0.00072155 -0.00055698 -0.00000040 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.19841864 -0.00012559 0.00012769 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.15811188 0.00010411 -0.00010234 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.22661197 0.00006035 -0.00006344 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.20973191 0.00010532 -0.00010753 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.27823201 0.00024264 -0.00029500 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.23645912 0.00047604 -0.00054575 -0.00000026 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.26491328 -0.00055956 0.00068737 -0.00000038 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.27266646 -0.00034697 0.00043278 -0.00000015 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.27426014 0.00054680 -0.00067959 -0.00000037 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.29666300 -0.00001633 0.00000609 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.09533136 0.00018597 -0.00010612 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.16383145 0.00023660 -0.00020829 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.12352469 -0.00024297 0.00018163 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.19202479 -0.00010688 0.00010319 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.17514472 0.00022089 -0.00021871 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.24364482 -0.00024001 0.00027214 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.20187194 0.00017072 -0.00017021 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.27037203 0.00015732 -0.00019161 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.23032609 0.00024608 -0.00029944 -0.00000007 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.29882619 -0.00027851 0.00033660 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23807928 -0.00021030 0.00023360 -0.00000005 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23967295 -0.00031032 0.00037920 -0.00000012 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.26207582 -0.00034568 0.00041591 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.28329488 0.00074213 -0.00092494 -0.00000069 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.29177257 -0.00018844 0.00021958 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9925 1.9913 1.9901 1.9898 1.9890 1.9889 1.9876 1.9873 1 FE1 1s 0.0348 0.4124 -0.0324 0.0201 0.0603 -0.0639 -0.0342 0.0127 0.0019 0.0597 2 FE1 1s 0.0613 0.7242 -0.0542 0.0346 0.1127 -0.1188 -0.0612 0.0230 0.0032 0.1108 3 FE1 1s 0.0387 0.4866 -0.0267 0.0437 0.0969 -0.0923 -0.0620 0.0103 -0.0033 0.1069 4 FE1 1s 0.0161 0.0187 -0.0416 0.0355 -0.0413 0.0008 0.0521 0.0224 0.0144 0.0789 5 FE1 1s -0.0243 0.0068 -0.0641 -0.1113 -0.0298 0.1185 -0.1178 0.0040 -0.0251 -0.2063 6 FE1 1s 0.0059 -0.0102 -0.0184 0.0109 0.0339 -0.0155 0.0214 0.0038 -0.0083 0.0684 7 FE1 2px 0.0000 -0.0015 -0.0280 -0.0050 0.0392 0.0259 0.0100 -0.0536 -0.0520 -0.0285 8 FE1 2px 0.0000 -0.0102 -0.1840 -0.0326 0.2573 0.1703 0.0660 -0.3533 -0.3449 -0.1894 9 FE1 2px 0.0000 -0.0045 -0.0853 -0.0136 0.1371 0.0934 0.0351 -0.1927 -0.1793 -0.1063 10 FE1 2px -0.0003 0.0029 0.0080 -0.0009 0.0235 0.0232 0.0018 -0.0065 -0.0026 0.0028 11 FE1 2px -0.0009 -0.0067 -0.1263 -0.0354 0.0429 0.0000 0.0126 -0.0390 -0.0081 0.0439 12 FE1 2pz -0.0006 0.0019 0.0167 -0.0957 -0.0087 0.0068 -0.0045 -0.0039 -0.0045 0.0430 13 FE1 2pz -0.0038 0.0121 0.1109 -0.6322 -0.0577 0.0451 -0.0300 -0.0262 -0.0301 0.2876 14 FE1 2pz -0.0025 0.0012 0.0653 -0.3347 -0.0145 0.0105 -0.0218 -0.0137 -0.0187 0.1905 15 FE1 2pz -0.0112 0.0330 -0.0094 -0.1044 -0.0807 0.0735 -0.0238 -0.0133 0.0133 -0.2520 16 FE1 2pz 0.0005 0.0332 0.0250 -0.0452 -0.0931 0.0391 0.0269 0.0023 0.0263 -0.1706 17 FE1 3d0 0.0057 -0.0929 -0.5994 -0.0673 -0.1494 -0.1362 -0.0643 0.2574 0.1979 -0.0411 18 FE1 3d0 0.0038 -0.0334 -0.2398 -0.0254 -0.0554 -0.0559 -0.0232 0.1027 0.0773 -0.0057 19 FE1 3d0 0.0195 -0.0147 0.0235 0.0408 0.0102 -0.0595 0.0830 0.0345 0.0164 0.1092 20 FE1 3d1+ -0.0004 0.0030 0.0103 -0.0012 0.0092 -0.0001 0.0049 -0.0142 -0.0251 0.0115 21 FE1 3d1+ -0.0002 -0.0010 -0.0216 -0.0063 0.0113 -0.0016 0.0039 -0.0093 -0.0171 0.0145 22 FE1 3d1+ 0.0002 -0.0167 -0.1577 -0.0277 0.0620 -0.0139 0.0044 -0.0453 -0.0007 0.0860 23 FE1 3d2+ 0.0002 0.0016 0.0176 0.0033 -0.0050 0.0036 -0.0005 -0.0007 0.0111 -0.0100 24 FE1 3d2+ -0.0002 0.0024 0.0262 0.0048 -0.0093 0.0025 -0.0015 0.0030 0.0086 -0.0142 25 FE1 3d2+ 0.0012 -0.0023 0.0205 0.0137 -0.0026 -0.0211 0.0004 -0.0338 0.0221 0.0163 26 FE1 4f0 -0.0001 -0.0001 0.0006 -0.0022 -0.0001 0.0003 0.0002 -0.0002 -0.0002 0.0016 27 FE1 4f1+ 0.0000 0.0000 0.0015 0.0009 -0.0013 -0.0009 -0.0005 0.0023 0.0025 0.0011 28 FE1 4f2+ 0.0000 0.0000 0.0001 -0.0002 -0.0008 -0.0003 0.0000 0.0004 -0.0004 -0.0006 29 FE1 4f3+ 0.0000 0.0000 -0.0001 0.0006 -0.0001 0.0002 0.0002 -0.0001 -0.0001 0.0005 30 FE2 1s 0.4213 -0.0385 0.0168 -0.0149 0.0221 -0.0181 -0.0706 -0.0104 0.0006 -0.0419 31 FE2 1s 0.7497 -0.0681 0.0335 -0.0296 0.0428 -0.0344 -0.1343 -0.0199 0.0009 -0.0860 32 FE2 1s 0.4769 -0.0463 0.0186 -0.0163 0.0308 -0.0277 -0.1174 -0.0176 0.0018 -0.0503 33 FE2 1s 0.0327 0.0054 -0.0405 0.0081 -0.0669 0.0728 0.0578 0.0054 -0.0048 0.0052 34 FE2 1s 0.0138 -0.0056 0.0889 0.0922 0.0233 -0.1153 0.1202 -0.0081 0.0268 0.1535 35 FE2 1s -0.0008 0.0126 0.0108 -0.0209 -0.0347 0.0194 -0.0002 -0.0013 0.0084 -0.0732 36 FE2 2px 0.0000 0.0004 0.0051 0.0006 0.0272 0.0453 -0.0126 0.0712 -0.0320 -0.0014 37 FE2 2px 0.0002 0.0029 0.0341 0.0042 0.1795 0.2993 -0.0835 0.4712 -0.2130 -0.0091 38 FE2 2px 0.0000 0.0016 0.0196 0.0027 0.0918 0.1536 -0.0422 0.2364 -0.0980 -0.0060 39 FE2 2px -0.0003 -0.0046 -0.0425 -0.0085 0.0311 0.0299 -0.0072 0.0290 0.0027 0.0152 40 FE2 2px 0.0007 0.0030 0.0303 0.0046 0.0173 0.0478 -0.0121 0.0866 -0.0533 -0.0140 41 FE2 2pz -0.0007 0.0009 -0.0031 0.0083 -0.0300 0.0311 -0.0760 -0.0244 -0.0064 0.0201 42 FE2 2pz -0.0046 0.0057 -0.0192 0.0549 -0.1978 0.2058 -0.5029 -0.1617 -0.0428 0.1339 43 FE2 2pz 0.0011 0.0015 -0.0158 0.0323 -0.1026 0.1054 -0.2407 -0.0784 -0.0216 0.0844 44 FE2 2pz -0.0290 0.0172 -0.0324 -0.0262 -0.0789 0.0644 -0.1401 -0.0330 0.0122 -0.1686 45 FE2 2pz -0.0174 0.0091 0.0144 -0.0020 -0.0247 0.0036 -0.0690 -0.0193 0.0100 -0.0641 46 FE2 3d0 0.0017 -0.0019 -0.0261 0.0034 -0.0060 -0.0055 0.0031 0.0111 0.0073 0.0061 47 FE2 3d0 0.0021 0.0012 -0.0124 0.0016 -0.0093 0.0023 0.0075 0.0049 0.0045 -0.0103 48 FE2 3d0 -0.0216 0.0170 -0.0480 -0.0559 -0.0449 0.0512 -0.0540 0.0028 0.0031 -0.1462 49 FE2 3d1+ 0.0000 -0.0003 -0.0027 -0.0006 0.0013 -0.0015 0.0033 -0.0220 0.0331 -0.0007 50 FE2 3d1+ 0.0002 -0.0004 -0.0051 -0.0013 -0.0024 -0.0081 0.0052 -0.0286 0.0324 0.0000 51 FE2 3d1+ -0.0008 -0.0073 -0.0687 -0.0118 0.0016 -0.0406 0.0058 -0.0810 0.0436 0.0308 52 FE2 3d2+ 0.0000 -0.0014 -0.0089 -0.0009 -0.0029 -0.0054 0.0014 -0.0083 0.0207 0.0011 53 FE2 3d2+ -0.0002 -0.0013 -0.0099 -0.0014 -0.0032 -0.0085 0.0017 -0.0158 0.0196 0.0020 54 FE2 3d2+ 0.0025 0.0064 0.0638 0.0118 -0.0368 -0.0073 0.0124 0.0058 0.0219 -0.0358 55 FE2 4f0 0.0002 -0.0001 -0.0008 0.0000 0.0000 -0.0007 0.0000 0.0001 0.0005 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0003 0.0000 0.0006 0.0009 0.0001 0.0005 0.0000 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0001 0.0000 0.0006 0.0008 0.0002 0.0007 0.0003 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0000 0.0002 -0.0005 0.0005 -0.0004 -0.0002 -0.0001 0.0002 59 H1 1s 0.0003 -0.0029 -0.0189 0.0028 -0.0053 0.0538 0.0297 -0.0080 0.0825 0.0214 60 H1 1s 0.0007 -0.0039 -0.0508 -0.0224 0.0205 0.0180 0.0170 0.0224 -0.0077 0.0070 61 H23 1s 0.0003 0.0000 -0.0131 0.0076 -0.0793 0.0226 0.0574 0.0054 -0.0900 0.0409 62 H23 1s 0.0029 0.0059 0.0393 -0.0158 -0.0411 -0.0055 0.0384 -0.0063 0.0143 -0.0508 63 O1 1s -0.0159 -0.0196 -0.0036 -0.0574 -0.0136 -0.3015 -0.0916 0.0675 -0.2575 -0.0933 64 O1 1s 0.0181 0.0228 -0.0082 0.0605 0.0459 0.3775 0.1052 -0.0754 0.2811 0.1260 65 O1 2px -0.0082 -0.0135 -0.0271 -0.0212 -0.0107 -0.0244 0.0199 0.0090 0.0477 0.0037 66 O1 2px -0.0092 -0.0127 -0.0177 -0.0113 -0.0236 -0.0450 0.0048 0.0056 0.0391 -0.0016 67 O1 2px -0.0008 0.0007 0.0324 0.0212 -0.0441 -0.0191 -0.0041 -0.0186 0.0478 -0.0096 68 O1 2pz -0.0079 0.0203 0.0489 0.0140 0.0191 0.0187 0.0265 -0.0744 -0.0037 -0.0048 69 O1 2pz -0.0058 0.0151 0.0240 0.0068 0.0166 0.0119 0.0250 -0.0713 0.0002 -0.0009 70 O1 2pz 0.0224 -0.0118 0.1338 0.0911 0.0356 -0.0446 0.0875 0.0695 -0.0202 0.1444 71 O1 3d0 0.0001 0.0003 0.0013 -0.0006 0.0009 -0.0018 -0.0010 0.0007 -0.0047 -0.0011 72 O1 3d1+ 0.0006 -0.0004 0.0022 0.0005 -0.0001 0.0014 -0.0005 0.0028 0.0001 0.0023 73 O1 3d2+ 0.0006 0.0002 -0.0030 0.0021 -0.0001 0.0109 0.0033 -0.0014 0.0109 0.0035 74 O23 1s -0.0308 -0.0239 0.0782 -0.1137 0.3971 -0.0900 -0.1721 0.0095 0.3167 -0.1809 75 O23 1s 0.0371 0.0336 -0.0298 0.1410 -0.4916 0.0973 0.2052 -0.0355 -0.3648 0.1925 76 O23 2px 0.0079 0.0048 -0.0226 0.0157 0.0213 0.0312 -0.0225 0.0043 0.0289 0.0017 77 O23 2px 0.0089 0.0066 -0.0008 0.0136 -0.0002 0.0217 -0.0053 -0.0067 0.0201 -0.0073 78 O23 2px 0.0038 0.0095 0.1379 0.0243 -0.0688 -0.0463 0.0102 -0.0522 0.0771 -0.0672 79 O23 2py 0.0138 0.0075 -0.0287 0.0326 -0.0428 -0.0258 -0.0340 -0.0088 0.0392 -0.0042 80 O23 2py 0.0156 0.0118 -0.0045 0.0202 -0.0586 -0.0142 -0.0083 -0.0168 0.0235 -0.0232 81 O23 2py -0.0015 -0.0007 -0.0116 -0.0213 0.0304 0.0006 -0.0034 -0.0083 -0.0013 -0.0121 82 O23 2pz -0.0161 0.0108 -0.0495 0.0183 -0.0283 -0.0006 0.0199 0.0672 -0.0077 -0.0175 83 O23 2pz -0.0126 0.0093 -0.0273 0.0159 -0.0302 0.0060 0.0139 0.0700 -0.0061 -0.0290 84 O23 2pz 0.0443 -0.0612 -0.0501 0.1355 0.1570 -0.1893 0.1937 -0.0379 0.0106 0.4714 85 O23 3d2- 0.0011 0.0004 -0.0045 0.0041 -0.0130 0.0033 0.0056 0.0003 -0.0106 0.0062 86 O23 3d1- -0.0012 0.0014 0.0034 0.0003 0.0000 0.0016 -0.0005 0.0030 0.0004 -0.0056 87 O23 3d0 0.0003 0.0006 0.0034 -0.0010 0.0036 -0.0011 -0.0017 -0.0016 0.0042 -0.0022 88 O23 3d1+ -0.0007 0.0006 0.0002 0.0001 0.0003 0.0003 0.0000 0.0000 -0.0001 -0.0022 89 O23 3d2+ -0.0006 -0.0003 0.0020 -0.0024 0.0090 -0.0006 -0.0033 0.0000 0.0056 -0.0033 90 N12 1s 0.0018 0.0121 -0.0527 -0.0467 -0.0172 0.0306 0.0215 -0.0052 0.0006 -0.0595 91 N12 2px -0.0036 -0.0243 0.1320 0.1108 0.0410 -0.0716 -0.0486 0.0088 -0.0032 0.1429 92 N12 2px -0.0010 -0.0185 0.2036 0.1250 -0.0036 -0.0778 -0.0397 0.0405 0.0020 0.1003 93 N12 2py -0.0062 -0.0422 0.2319 0.1933 0.0677 -0.1256 -0.0850 0.0184 -0.0052 0.2456 94 N12 2py -0.0007 -0.0423 0.2135 0.1836 0.0583 -0.1292 -0.0582 0.0172 0.0078 0.2404 95 N12 2pz -0.0049 -0.0361 0.1754 0.1544 0.0507 -0.1053 -0.0703 0.0211 0.0007 0.1965 96 N12 2pz -0.0081 -0.0444 0.2164 0.1952 0.0816 -0.1182 -0.0922 0.0149 -0.0150 0.2592 97 N3 1s 0.0011 0.0116 0.0438 -0.0075 -0.0394 0.0120 0.0071 0.0093 0.0100 -0.0621 98 N3 2px 0.0026 0.0287 0.1094 -0.0217 -0.1073 0.0309 0.0181 0.0270 0.0287 -0.1698 99 N3 2px -0.0008 0.0249 0.1435 -0.0010 -0.1008 0.0229 -0.0027 0.0219 0.0246 -0.1561 100 N3 2pz -0.0047 -0.0573 -0.2358 0.0353 0.2067 -0.0608 -0.0346 -0.0475 -0.0515 0.3289 101 N3 2pz -0.0070 -0.0718 -0.2845 0.0483 0.2566 -0.0762 -0.0471 -0.0689 -0.0632 0.4082 102 N45 1s 0.0132 -0.0008 0.0032 0.0010 0.0143 0.0105 0.0530 0.0355 -0.0186 0.0269 103 N45 2px -0.0283 0.0018 -0.0094 -0.0031 -0.0366 -0.0245 -0.1274 -0.0839 0.0457 -0.0695 104 N45 2px -0.0279 0.0010 -0.0377 -0.0125 -0.0484 -0.0516 -0.1053 -0.1332 0.0693 -0.0615 105 N45 2py -0.0489 0.0034 -0.0144 -0.0052 -0.0649 -0.0454 -0.2190 -0.1522 0.0817 -0.1203 106 N45 2py -0.0429 0.0073 -0.0084 -0.0122 -0.0711 -0.0307 -0.1755 -0.1206 0.0752 -0.1289 107 N45 2pz 0.0396 -0.0027 0.0125 0.0042 0.0529 0.0386 0.1752 0.1239 -0.0674 0.0968 108 N45 2pz 0.0440 -0.0015 0.0155 0.0021 0.0600 0.0350 0.2155 0.1483 -0.0743 0.1037 109 N6 1s 0.0064 -0.0007 -0.0019 0.0001 -0.0062 -0.0174 0.0326 -0.0206 0.0171 0.0134 110 N6 2px 0.0277 -0.0034 -0.0063 0.0016 -0.0308 -0.0867 0.1568 -0.1024 0.0836 0.0673 111 N6 2px 0.0253 -0.0049 0.0014 0.0084 -0.0371 -0.1028 0.1403 -0.1242 0.0947 0.0689 112 N6 2pz 0.0192 -0.0023 -0.0038 0.0011 -0.0229 -0.0617 0.1087 -0.0744 0.0597 0.0463 113 N6 2pz 0.0212 -0.0039 -0.0218 -0.0030 -0.0177 -0.0716 0.1268 -0.0818 0.0658 0.0583 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9869 1.9850 1.9849 1.9733 1.9725 1.9713 1.9686 1.9668 1.0212 1.0123 1 FE1 1s -0.0368 0.0076 -0.0017 0.0050 -0.0502 0.0075 -0.0236 -0.0031 -0.0017 0.0005 2 FE1 1s -0.0685 0.0084 -0.0025 0.0099 -0.1027 0.0153 -0.0458 -0.0057 -0.0039 0.0013 3 FE1 1s -0.0523 0.0356 -0.0050 0.0087 -0.0746 0.0148 -0.0545 -0.0077 -0.0037 0.0010 4 FE1 1s -0.0967 -0.0279 0.0155 -0.0279 0.0896 -0.0406 0.1663 0.0253 0.0132 0.0062 5 FE1 1s 0.2236 0.0678 -0.1383 0.0377 -0.1709 0.0957 -0.3713 -0.0626 -0.0118 -0.0500 6 FE1 1s 0.0032 -0.0431 -0.0046 0.0064 0.0002 -0.0033 0.0159 -0.0021 0.0034 -0.0063 7 FE1 2px -0.0522 0.0006 -0.0004 0.0085 0.0001 -0.0124 -0.0031 -0.0048 0.0005 -0.0003 8 FE1 2px -0.3481 0.0042 -0.0025 0.0581 0.0004 -0.0858 -0.0215 -0.0334 0.0041 -0.0020 9 FE1 2px -0.2027 0.0031 0.0014 0.0216 -0.0006 -0.0420 -0.0111 -0.0124 -0.0030 0.0042 10 FE1 2px 0.0177 -0.0025 -0.0278 -0.0041 0.0070 0.0595 0.0159 0.0661 -0.0246 -0.0140 11 FE1 2px 0.1647 -0.0041 0.0598 0.0199 0.0015 0.0102 0.0014 -0.0089 0.0215 -0.0143 12 FE1 2pz -0.0188 0.0137 -0.0010 -0.0011 0.0159 -0.0024 0.0036 0.0001 -0.0004 0.0002 13 FE1 2pz -0.1261 0.0924 -0.0069 -0.0079 0.1096 -0.0164 0.0250 0.0009 -0.0028 0.0014 14 FE1 2pz -0.0832 0.0546 -0.0049 -0.0040 0.0583 -0.0110 0.0234 0.0014 -0.0002 -0.0002 15 FE1 2pz 0.1311 0.0397 0.0002 0.0138 -0.0405 0.0398 -0.1518 -0.0173 -0.0025 0.0010 16 FE1 2pz -0.0042 -0.0075 0.0307 -0.0115 0.0222 -0.0055 0.0272 0.0119 -0.0033 0.0180 17 FE1 3d0 -0.3577 0.0168 -0.0285 -0.0513 -0.0211 0.1254 0.1020 0.0740 -0.0263 0.0050 18 FE1 3d0 -0.1425 -0.0029 -0.0119 -0.0201 -0.0078 0.0470 0.0472 0.0295 -0.0052 -0.0019 19 FE1 3d0 -0.1561 -0.1203 0.0266 -0.0163 0.0127 -0.0257 0.1402 0.0264 -0.0048 0.0154 20 FE1 3d1+ 0.0509 -0.0016 0.0045 0.0389 0.0026 -0.0511 -0.0207 -0.0145 -0.6127 0.1119 21 FE1 3d1+ 0.0509 -0.0020 0.0045 0.0259 0.0015 -0.0245 -0.0093 -0.0168 -0.1957 0.0332 22 FE1 3d1+ 0.1723 0.0109 0.0805 0.0039 -0.0027 -0.0267 -0.0208 -0.0474 0.0662 -0.0240 23 FE1 3d2+ -0.0252 -0.0001 -0.0017 0.0127 0.0035 0.0481 0.0113 0.0188 -0.0998 -0.6170 24 FE1 3d2+ -0.0328 -0.0001 -0.0060 0.0137 0.0022 0.0289 0.0076 0.0145 -0.0362 -0.1869 25 FE1 3d2+ -0.0283 0.0123 0.0902 -0.0345 -0.0014 0.0104 -0.0064 0.0001 -0.0052 0.0401 26 FE1 4f0 0.0008 0.0006 0.0000 0.0001 0.0005 -0.0006 0.0014 0.0000 0.0002 -0.0001 27 FE1 4f1+ 0.0019 0.0000 0.0000 -0.0010 -0.0001 0.0011 0.0004 -0.0009 0.0001 0.0003 28 FE1 4f2+ -0.0004 -0.0001 0.0000 -0.0009 -0.0002 -0.0020 -0.0005 -0.0001 0.0002 -0.0004 29 FE1 4f3+ 0.0000 0.0004 0.0000 0.0000 0.0008 -0.0004 0.0013 0.0001 0.0000 -0.0001 30 FE2 1s 0.0220 0.0670 -0.0022 0.0061 -0.0347 -0.0145 0.0572 0.0038 0.0005 -0.0001 31 FE2 1s 0.0456 0.1288 -0.0049 0.0129 -0.0738 -0.0308 0.1211 0.0080 0.0008 -0.0002 32 FE2 1s 0.0258 0.1251 -0.0010 0.0087 -0.0474 -0.0226 0.0947 0.0067 0.0023 0.0000 33 FE2 1s 0.0182 -0.0284 -0.0213 -0.0145 0.0791 0.0839 -0.3484 -0.0280 -0.0125 -0.0022 34 FE2 1s -0.2075 -0.0692 0.1420 -0.0255 0.1237 -0.1076 0.4305 0.0667 0.0082 0.0503 35 FE2 1s 0.0086 0.0079 0.0071 -0.0083 0.0024 0.0032 -0.0209 0.0012 -0.0008 0.0051 36 FE2 2px -0.0036 0.0026 0.0594 0.0079 0.0008 0.0015 -0.0012 0.0169 -0.0006 -0.0009 37 FE2 2px -0.0240 0.0174 0.3997 0.0546 0.0055 0.0108 -0.0082 0.1180 -0.0046 -0.0068 38 FE2 2px -0.0180 0.0096 0.2145 0.0175 0.0015 0.0006 -0.0024 0.0407 0.0034 0.0067 39 FE2 2px 0.0356 -0.0002 -0.0719 -0.0377 -0.0083 -0.0413 -0.0086 -0.1285 0.0254 -0.0056 40 FE2 2px -0.0187 -0.0145 -0.2339 0.0234 0.0039 0.0242 0.0078 0.0109 -0.0225 -0.0359 41 FE2 2pz -0.0006 -0.0614 0.0029 0.0021 -0.0136 -0.0043 0.0133 0.0006 -0.0001 0.0000 42 FE2 2pz -0.0038 -0.4128 0.0198 0.0146 -0.0943 -0.0293 0.0921 0.0041 -0.0004 0.0004 43 FE2 2pz -0.0109 -0.2316 0.0104 0.0057 -0.0369 -0.0147 0.0475 0.0027 0.0012 -0.0012 44 FE2 2pz 0.0853 0.2603 -0.0036 0.0047 0.0404 0.0513 -0.1928 -0.0177 -0.0063 0.0064 45 FE2 2pz 0.0030 0.1313 0.0209 -0.0156 0.0188 -0.0112 0.0261 0.0095 0.0025 0.0096 46 FE2 3d0 -0.0173 -0.0018 -0.0013 -0.0034 0.0398 -0.0089 0.0547 0.0073 -0.1911 0.1520 47 FE2 3d0 -0.0034 -0.0044 0.0022 -0.0036 0.0244 -0.0043 0.0192 0.0031 -0.0463 0.0376 48 FE2 3d0 0.0953 0.0822 -0.0456 0.0407 -0.0057 0.0259 -0.0378 -0.0111 -0.0039 -0.0190 49 FE2 3d1+ -0.0073 0.0033 0.0670 -0.0596 -0.0059 0.0000 0.0105 -0.0976 -0.5371 -0.3521 50 FE2 3d1+ -0.0047 0.0032 0.0805 -0.0410 -0.0044 -0.0067 0.0046 -0.0566 -0.1193 -0.0705 51 FE2 3d1+ 0.0615 0.0220 0.2038 -0.0447 -0.0079 -0.0295 -0.0223 -0.0537 0.0596 0.0409 52 FE2 3d2+ -0.0047 0.0022 0.0416 0.0413 0.0039 0.0007 0.0096 -0.0971 0.3036 -0.5203 53 FE2 3d2+ 0.0005 0.0042 0.0521 0.0291 0.0025 -0.0004 0.0042 -0.0587 0.0759 -0.1109 54 FE2 3d2+ -0.0910 -0.0181 0.0277 -0.0055 0.0003 -0.0114 0.0187 -0.0489 -0.0129 0.0480 55 FE2 4f0 -0.0005 -0.0007 0.0008 -0.0001 0.0002 -0.0005 0.0022 0.0001 0.0002 0.0000 56 FE2 4f1+ 0.0000 -0.0003 -0.0008 -0.0008 0.0000 0.0015 0.0005 -0.0002 0.0005 0.0004 57 FE2 4f2+ -0.0001 -0.0006 -0.0010 0.0014 0.0002 0.0010 0.0005 -0.0023 -0.0004 0.0009 58 FE2 4f3+ 0.0000 0.0006 0.0000 -0.0001 0.0000 0.0005 -0.0020 -0.0002 0.0000 0.0000 59 H1 1s -0.0246 0.0222 0.0008 0.0758 -0.1283 -0.1394 -0.0129 0.1024 0.0010 -0.0194 60 H1 1s 0.0565 -0.0292 -0.0634 0.0386 -0.0529 -0.0514 0.0043 0.0472 0.0071 -0.0407 61 H23 1s 0.0063 0.0417 -0.0030 -0.0409 -0.2468 0.1415 0.1115 -0.0914 -0.0080 0.0250 62 H23 1s -0.0463 -0.0453 0.0624 -0.0226 -0.1060 0.0507 0.0507 -0.0416 -0.0090 0.0410 63 O1 1s 0.0432 -0.0912 0.0204 -0.0100 -0.0016 -0.0406 -0.0109 0.0376 0.0068 -0.0484 64 O1 1s 0.0076 0.1026 -0.0733 0.0430 0.0160 0.0929 0.0232 -0.0605 -0.0180 0.0719 65 O1 2px -0.0191 0.0055 0.0073 0.1595 -0.2687 -0.2974 -0.0277 0.2223 -0.0010 -0.0550 66 O1 2px -0.0485 0.0195 0.0371 0.1272 -0.2140 -0.2502 -0.0228 0.1875 0.0043 -0.0575 67 O1 2px -0.0958 0.0327 0.0848 0.0123 -0.0168 -0.0483 -0.0177 0.0325 0.0044 0.0041 68 O1 2pz 0.0417 0.0134 0.0204 -0.0349 0.0990 0.1680 0.3282 0.3991 -0.0240 -0.0296 69 O1 2pz 0.0510 0.0105 0.0393 -0.0367 0.0821 0.1374 0.2597 0.3220 -0.0239 -0.0191 70 O1 2pz -0.2312 -0.1346 -0.1068 -0.0115 0.0587 0.0000 0.2089 0.0787 -0.0415 0.0067 71 O1 3d0 0.0020 -0.0013 -0.0008 -0.0025 0.0053 0.0063 -0.0015 -0.0082 -0.0001 0.0004 72 O1 3d1+ -0.0029 -0.0012 -0.0031 -0.0007 0.0014 0.0025 -0.0007 -0.0014 -0.0024 -0.0002 73 O1 3d2+ -0.0029 0.0035 -0.0013 0.0058 -0.0075 -0.0082 -0.0009 0.0060 0.0001 -0.0020 74 O23 1s -0.0166 -0.1847 -0.0113 0.0059 0.0054 0.0409 0.0236 -0.0338 -0.0099 0.0508 75 O23 1s -0.0124 0.2125 0.0635 -0.0325 0.0067 -0.1018 -0.0464 0.0491 0.0248 -0.0788 76 O23 2px 0.0024 -0.0022 -0.0150 -0.6040 0.1844 -0.3921 -0.1733 0.2102 0.0296 -0.0949 77 O23 2px -0.0075 -0.0125 0.0208 -0.5000 0.1433 -0.3365 -0.1445 0.1767 0.0275 -0.0884 78 O23 2px -0.1683 -0.0113 0.2029 -0.1368 -0.0057 -0.0939 -0.0349 0.0161 -0.0023 0.0605 79 O23 2py -0.0178 -0.0042 0.0175 0.4456 0.4911 -0.1135 -0.1749 0.1117 -0.0033 -0.0207 80 O23 2py -0.0067 -0.0216 0.0372 0.3667 0.3893 -0.0980 -0.1535 0.0884 0.0080 -0.0289 81 O23 2py 0.0662 -0.0274 -0.0099 0.0829 0.0299 -0.0177 -0.0151 0.0191 0.0160 -0.0357 82 O23 2pz -0.0030 0.0305 -0.0195 0.0375 0.1580 -0.4177 0.5620 -0.3223 0.0453 0.0092 83 O23 2pz -0.0233 0.0234 -0.0407 0.0312 0.1346 -0.3386 0.4496 -0.2595 0.0397 0.0028 84 O23 2pz -0.1431 -0.2239 0.2397 -0.0242 0.1103 -0.1475 0.3589 -0.0012 0.0522 0.0306 85 O23 3d2- -0.0002 0.0061 0.0006 -0.0023 -0.0121 0.0093 0.0059 -0.0053 -0.0003 0.0030 86 O23 3d1- 0.0007 0.0015 -0.0032 -0.0023 -0.0027 0.0004 0.0031 -0.0005 -0.0030 -0.0006 87 O23 3d0 0.0007 -0.0025 0.0011 0.0014 0.0099 -0.0048 -0.0099 0.0069 0.0006 -0.0007 88 O23 3d1+ 0.0017 0.0014 -0.0008 0.0038 -0.0007 0.0018 0.0027 -0.0017 0.0000 0.0009 89 O23 3d2+ 0.0004 -0.0036 -0.0006 0.0024 0.0077 -0.0023 -0.0025 0.0011 0.0010 0.0003 90 N12 1s 0.0858 -0.0267 0.0062 0.0057 -0.0064 0.0026 -0.0130 -0.0045 0.0045 -0.0035 91 N12 2px -0.2072 0.0617 -0.0124 -0.0126 0.0172 -0.0044 0.0327 0.0133 -0.0193 0.0089 92 N12 2px -0.3169 0.0411 -0.0383 -0.0129 0.0205 -0.0206 0.0508 0.0180 -0.0409 0.0325 93 N12 2py -0.3670 0.1072 -0.0222 -0.0238 0.0291 -0.0155 0.0559 0.0162 -0.0210 0.0261 94 N12 2py -0.3717 0.0751 0.0082 -0.0309 0.0347 -0.0101 0.0758 0.0231 -0.0382 0.0448 95 N12 2pz -0.3070 0.0866 -0.0184 -0.0173 0.0207 -0.0074 0.0450 0.0145 -0.0218 0.0172 96 N12 2pz -0.3340 0.1201 -0.0370 -0.0195 0.0431 -0.0155 0.0646 0.0230 -0.0399 0.0302 97 N3 1s -0.0420 -0.0122 -0.0032 -0.0064 -0.0041 0.0022 -0.0045 0.0036 -0.0056 0.0051 98 N3 2px -0.1162 -0.0323 -0.0075 -0.0180 -0.0119 0.0068 -0.0113 0.0103 -0.0109 0.0146 99 N3 2px -0.1448 -0.0049 -0.0099 -0.0181 -0.0143 0.0066 -0.0246 0.0084 -0.0329 0.0328 100 N3 2pz 0.2320 0.0610 0.0146 0.0331 0.0223 -0.0111 0.0249 -0.0182 0.0365 -0.0363 101 N3 2pz 0.2900 0.0854 0.0323 0.0431 0.0343 -0.0194 0.0309 -0.0324 0.0662 -0.0609 102 N45 1s -0.0094 -0.0849 -0.0648 0.0079 0.0037 0.0001 0.0154 0.0097 -0.0048 -0.0096 103 N45 2px 0.0230 0.2108 0.1602 -0.0158 -0.0072 -0.0016 -0.0399 -0.0291 0.0173 0.0267 104 N45 2px 0.0492 0.1939 0.2889 -0.0301 -0.0085 -0.0004 -0.0487 -0.0106 0.0344 0.0471 105 N45 2py 0.0397 0.3648 0.2913 -0.0341 -0.0128 0.0025 -0.0689 -0.0369 0.0216 0.0504 106 N45 2py 0.0239 0.2883 0.2407 -0.0155 -0.0085 0.0001 -0.0596 -0.0529 0.0207 0.0571 107 N45 2pz -0.0311 -0.2930 -0.2400 0.0231 0.0092 -0.0010 0.0483 0.0314 -0.0196 -0.0419 108 N45 2pz -0.0463 -0.3578 -0.2769 0.0632 0.0190 -0.0014 0.1422 0.0439 -0.0348 -0.0614 109 N6 1s -0.0095 -0.0372 0.0713 -0.0076 0.0004 -0.0059 0.0072 -0.0078 0.0060 0.0091 110 N6 2px -0.0503 -0.1837 0.3602 -0.0364 0.0004 -0.0290 0.0376 -0.0359 0.0319 0.0542 111 N6 2px -0.0619 -0.1505 0.4124 -0.0411 -0.0012 -0.0359 0.0402 -0.0391 0.0447 0.0815 112 N6 2pz -0.0352 -0.1263 0.2578 -0.0225 0.0002 -0.0173 0.0225 -0.0247 0.0247 0.0381 113 N6 2pz -0.0239 -0.1482 0.2868 -0.0277 0.0003 -0.0332 0.0530 -0.0295 0.0362 0.0523 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0028 0.9930 0.9841 0.0252 0.0218 0.0212 0.0191 0.0181 0.0172 0.0129 1 FE1 1s 0.0022 -0.0002 0.0007 -0.0179 -0.1135 -0.0131 0.0018 0.0016 -0.0395 0.0547 2 FE1 1s 0.0037 -0.0001 0.0024 -0.0473 -0.3015 -0.0353 0.0041 0.0033 -0.0947 0.1710 3 FE1 1s 0.0106 -0.0025 -0.0022 -0.0221 -0.0946 -0.0096 0.0048 0.0049 -0.0746 -0.0369 4 FE1 1s -0.0364 0.0059 0.0139 0.1554 0.6716 0.1128 -0.0255 -0.0139 0.3909 -0.2296 5 FE1 1s -0.0213 0.0129 -0.0378 -1.0104 -0.9619 -0.1824 0.0067 -0.0708 -0.4236 -0.2471 6 FE1 1s -0.0062 -0.0024 -0.0047 -0.0113 -0.0317 -0.0106 -0.0018 -0.0095 -0.0044 -0.0084 7 FE1 2px -0.0003 -0.0007 -0.0013 0.0004 0.0007 -0.0083 -0.0070 -0.0175 -0.0018 -0.0010 8 FE1 2px -0.0020 -0.0050 -0.0097 0.0033 0.0056 -0.0671 -0.0582 -0.1441 -0.0149 -0.0091 9 FE1 2px -0.0010 0.0017 0.0021 -0.0023 -0.0010 0.0226 0.0032 0.0332 0.0063 0.0051 10 FE1 2px 0.0072 0.0345 0.0084 0.0079 0.0029 0.0143 0.1724 0.3852 0.0338 0.0193 11 FE1 2px 0.0024 -0.0283 -0.0188 0.0123 0.0059 -0.0574 -0.0097 -0.0073 -0.0067 -0.0052 12 FE1 2pz 0.0002 0.0001 0.0003 -0.0047 0.0135 0.0010 0.0001 -0.0003 0.0052 -0.0077 13 FE1 2pz 0.0014 0.0009 0.0020 -0.0377 0.1109 0.0084 0.0009 -0.0023 0.0433 -0.0659 14 FE1 2pz -0.0016 0.0007 0.0005 0.0163 0.0015 0.0012 -0.0012 0.0001 -0.0010 0.0337 15 FE1 2pz 0.0429 -0.0104 -0.0197 -0.0888 -0.2140 -0.0537 0.0136 0.0112 -0.1788 0.0131 16 FE1 2pz 0.0179 0.0013 0.0096 0.1792 0.1702 0.0308 0.0022 0.0203 0.0859 0.0939 17 FE1 3d0 -0.0640 0.0269 0.0556 0.1604 -0.0535 0.0188 0.0256 0.0350 -0.4182 -0.4034 18 FE1 3d0 -0.0332 0.0094 0.0196 -0.1265 0.0531 -0.0164 -0.0353 -0.0449 0.5651 0.6415 19 FE1 3d0 -0.0143 0.0106 0.0249 0.1808 0.1263 0.0420 -0.0052 0.0169 0.2135 0.1568 20 FE1 3d1+ 0.0008 0.1131 0.6130 -0.0068 0.0012 0.0635 -0.0426 0.0212 0.0255 0.0285 21 FE1 3d1+ -0.0006 0.0294 0.1917 0.0095 -0.0026 -0.0280 0.0621 -0.0067 -0.0338 -0.0476 22 FE1 3d1+ -0.0049 -0.0802 -0.0402 -0.0250 -0.0057 0.0122 -0.0992 -0.1920 -0.0163 -0.0090 23 FE1 3d2+ 0.0019 -0.6171 0.1010 -0.0023 -0.0059 0.0801 -0.0187 -0.0328 -0.0060 -0.0071 24 FE1 3d2+ 0.0008 -0.1801 0.0328 0.0025 0.0048 -0.0601 -0.0049 0.0102 0.0079 0.0144 25 FE1 3d2+ -0.0014 -0.0067 0.0371 -0.0188 -0.0022 0.0313 0.0313 0.0524 -0.0083 -0.0292 26 FE1 4f0 -0.0005 0.0000 0.0000 0.0072 -0.0073 -0.0002 -0.0004 -0.0002 -0.0023 0.0056 27 FE1 4f1+ 0.0000 0.0000 -0.0001 -0.0004 -0.0001 0.0025 -0.0019 -0.0058 -0.0004 -0.0002 28 FE1 4f2+ 0.0000 -0.0003 -0.0002 -0.0001 -0.0003 0.0049 -0.0006 0.0011 0.0002 -0.0001 29 FE1 4f3+ -0.0002 0.0000 0.0001 0.0019 0.0003 0.0002 -0.0001 -0.0001 0.0008 -0.0019 30 FE2 1s -0.0019 0.0000 0.0005 0.1398 -0.0166 0.0074 -0.0019 0.0002 -0.0033 0.0730 31 FE2 1s -0.0035 0.0000 0.0007 0.3759 -0.0429 0.0212 -0.0051 0.0012 -0.0139 0.2038 32 FE2 1s -0.0073 0.0001 0.0026 0.1255 -0.0161 0.0032 -0.0028 -0.0034 0.0231 0.0633 33 FE2 1s 0.0525 -0.0064 -0.0219 -1.3151 0.0469 -0.0846 0.0241 0.0113 -0.1489 -0.8512 34 FE2 1s 0.0200 -0.0088 0.0425 1.3151 0.8800 0.1761 -0.0053 0.0710 0.4118 0.5289 35 FE2 1s 0.0046 0.0003 0.0033 -0.0001 0.0225 0.0147 0.0006 0.0093 -0.0071 -0.0102 36 FE2 2px 0.0001 0.0016 -0.0012 0.0007 0.0017 -0.0171 0.0049 0.0208 0.0014 -0.0004 37 FE2 2px 0.0006 0.0117 -0.0088 0.0059 0.0133 -0.1377 0.0396 0.1698 0.0115 -0.0030 38 FE2 2px -0.0003 -0.0042 0.0033 -0.0001 -0.0031 0.0380 -0.0164 -0.0437 -0.0030 0.0019 39 FE2 2px -0.0053 -0.0431 -0.0005 -0.0280 -0.0404 0.3401 -0.0931 -0.5249 -0.0358 0.0082 40 FE2 2px 0.0074 0.0460 -0.0178 0.0043 0.0044 -0.0430 0.0204 0.0088 0.0048 0.0052 41 FE2 2pz 0.0004 -0.0001 -0.0002 0.0096 -0.0119 -0.0001 0.0005 0.0012 -0.0146 -0.0128 42 FE2 2pz 0.0031 -0.0007 -0.0012 0.0777 -0.0955 -0.0009 0.0043 0.0093 -0.1182 -0.1051 43 FE2 2pz -0.0058 0.0008 0.0012 0.0153 0.0240 0.0022 -0.0034 -0.0049 0.0621 0.0824 44 FE2 2pz 0.0495 -0.0104 -0.0162 -0.3780 0.1741 -0.0423 0.0092 -0.0077 0.0766 -0.0429 45 FE2 2pz 0.0077 -0.0033 0.0070 0.1740 0.1693 0.0536 -0.0024 0.0245 0.0382 0.0341 46 FE2 3d0 0.8377 -0.1489 -0.1889 -0.0301 -0.1030 -0.0061 0.0055 0.0073 -0.1231 -0.0404 47 FE2 3d0 0.2012 -0.0363 -0.0439 0.0126 0.0740 0.0078 -0.0029 -0.0036 0.0820 -0.0097 48 FE2 3d0 0.0037 0.0115 -0.0234 -0.0940 0.0521 -0.0963 0.0066 -0.0264 0.0790 0.0111 49 FE2 3d1+ -0.1176 0.3474 -0.5338 0.0055 0.0070 -0.0723 0.0181 -0.0109 -0.0018 -0.0017 50 FE2 3d1+ -0.0284 0.0646 -0.1143 -0.0040 -0.0059 0.0594 -0.0240 0.0146 0.0019 0.0024 51 FE2 3d1+ -0.0023 -0.0865 0.0240 -0.0386 -0.0288 0.1845 -0.0452 -0.1666 -0.0179 -0.0103 52 FE2 3d2+ 0.3232 0.5217 0.2987 -0.0067 -0.0087 0.0753 0.0122 0.1020 0.0090 0.0017 53 FE2 3d2+ 0.0721 0.1052 0.0681 0.0050 0.0075 -0.0762 -0.0110 -0.0929 -0.0093 -0.0030 54 FE2 3d2+ -0.0133 -0.0167 0.0242 0.0248 0.0102 0.0001 -0.0130 -0.1782 -0.0049 0.0101 55 FE2 4f0 -0.0009 0.0000 0.0004 0.0003 0.0047 0.0005 -0.0004 -0.0005 0.0066 0.0068 56 FE2 4f1+ 0.0001 0.0000 0.0004 0.0002 -0.0001 0.0010 0.0012 0.0046 0.0006 0.0007 57 FE2 4f2+ -0.0005 -0.0008 -0.0002 0.0004 0.0005 -0.0049 0.0003 -0.0022 -0.0003 -0.0001 58 FE2 4f3+ 0.0003 0.0000 -0.0001 -0.0012 -0.0026 -0.0003 0.0001 0.0001 -0.0008 -0.0020 59 H1 1s 0.0085 0.0053 -0.0252 0.0062 -0.0598 -0.0358 -0.3280 0.0898 0.2093 -0.1252 60 H1 1s 0.0053 0.0082 -0.0353 0.1010 -0.1372 -0.0873 -0.3956 0.1143 0.1503 -0.0707 61 H23 1s 0.0161 -0.0098 0.0212 0.0203 -0.1317 0.0112 0.2931 -0.1286 0.4547 -0.2521 62 H23 1s -0.0024 -0.0080 0.0343 0.1783 -0.3179 0.0538 0.3644 -0.1437 0.3358 -0.1403 63 O1 1s 0.0073 0.0073 -0.0377 -0.1287 0.1162 0.1109 -0.2166 0.0467 0.2072 -0.3207 64 O1 1s -0.0148 0.0000 0.0505 0.0587 0.0009 -0.0714 0.1596 0.0045 -0.0948 -0.0692 65 O1 2px 0.0190 0.0159 -0.0560 -0.2280 0.3675 0.2454 0.6277 -0.1809 -0.1799 0.1631 66 O1 2px 0.0209 0.0108 -0.0605 -0.0226 -0.0243 -0.0541 -0.1257 0.0234 0.0749 -0.0564 67 O1 2px 0.0000 -0.0040 -0.0031 -0.0772 0.0326 -0.0180 -0.0145 0.0112 0.0619 -0.0188 68 O1 2pz -0.0218 0.1106 0.0220 -0.3643 -0.2688 0.0579 -0.2184 -0.6417 -0.1032 0.0440 69 O1 2pz -0.0174 0.0985 0.0243 0.0942 0.1189 -0.0054 0.1281 0.3523 0.0572 -0.0438 70 O1 2pz -0.0098 0.0624 0.0276 0.3767 0.2727 0.0440 0.0906 0.1517 0.1494 0.0972 71 O1 3d0 -0.0003 -0.0013 0.0019 0.0055 -0.0120 -0.0038 0.0248 -0.0183 -0.0435 -0.0238 72 O1 3d1+ -0.0002 0.0033 0.0010 -0.0095 -0.0002 0.0011 0.0049 0.0069 0.0063 0.0062 73 O1 3d2+ 0.0007 0.0006 -0.0025 -0.0149 0.0153 -0.0033 -0.0438 0.0081 0.0571 -0.0133 74 O23 1s 0.0039 -0.0079 0.0360 -0.2388 0.2587 -0.0917 0.1971 -0.0773 0.4352 -0.6776 75 O23 1s -0.0099 0.0022 -0.0475 0.0925 -0.0141 0.0755 -0.1382 0.0158 -0.1997 -0.1279 76 O23 2px 0.0245 0.0015 0.0748 0.2826 -0.3110 -0.8839 0.4550 -0.3562 0.1987 -0.1478 77 O23 2px 0.0167 -0.0064 0.0668 -0.0042 -0.0200 0.5539 -0.1856 0.1906 -0.0642 0.0548 78 O23 2px -0.0141 -0.0253 0.0611 0.0196 -0.0766 0.3038 -0.0830 0.0571 -0.0621 0.0115 79 O23 2py -0.0482 0.0265 -0.0976 0.3516 -0.7516 0.6978 0.4074 -0.0385 0.4028 -0.2473 80 O23 2py -0.0491 0.0213 -0.0974 0.0446 0.0779 -0.3584 -0.0250 -0.0734 -0.1507 0.1033 81 O23 2py -0.0054 0.0016 -0.0390 0.1184 -0.0515 -0.1584 0.0311 -0.0144 -0.1026 0.0492 82 O23 2pz -0.0979 -0.0912 0.0083 -0.7202 -0.5139 -0.2007 0.2345 0.6343 -0.0494 0.1166 83 O23 2pz -0.0812 -0.0836 0.0027 0.1934 0.2397 0.0776 -0.1373 -0.3448 0.0379 -0.0841 84 O23 2pz -0.0210 -0.0667 0.0294 0.7061 0.5464 0.1422 -0.1032 -0.0937 0.2373 0.1297 85 O23 3d2- 0.0008 -0.0006 0.0009 -0.0261 0.0250 0.0111 0.0381 -0.0191 0.1033 -0.0247 86 O23 3d1- 0.0009 0.0019 0.0010 0.0159 -0.0025 0.0128 0.0015 0.0002 -0.0105 -0.0129 87 O23 3d0 -0.0006 0.0015 -0.0021 0.0086 -0.0250 0.0025 -0.0186 0.0268 -0.0845 -0.0455 88 O23 3d1+ 0.0006 0.0026 -0.0006 0.0118 0.0019 -0.0121 0.0084 0.0150 -0.0045 -0.0056 89 O23 3d2+ -0.0011 0.0011 -0.0027 0.0137 -0.0154 0.0194 -0.0076 0.0052 -0.0578 0.0187 90 N12 1s 0.0021 -0.0064 -0.0064 -0.0127 -0.0327 -0.0143 -0.0005 -0.0129 -0.0159 0.0237 91 N12 2px -0.0047 0.0157 0.0238 0.0302 0.0758 0.0262 0.0125 0.0436 0.0281 -0.0610 92 N12 2px -0.0036 0.0550 0.0385 0.0523 0.0727 0.0190 0.0049 0.0221 0.0463 0.0093 93 N12 2py -0.0085 0.0354 0.0298 0.0517 0.1311 0.0556 0.0045 0.0447 0.0491 -0.1028 94 N12 2py -0.0081 0.0392 0.0587 0.0669 0.1161 0.0430 0.0377 0.0541 0.0718 0.0018 95 N12 2pz -0.0082 0.0250 0.0289 0.0286 0.1008 0.0329 0.0032 0.0318 0.0841 -0.0293 96 N12 2pz -0.0109 0.0490 0.0421 0.0603 0.1307 0.0434 0.0367 0.0662 0.0181 -0.0631 97 N3 1s 0.0019 0.0067 0.0064 -0.0072 -0.0179 0.0093 0.0019 0.0151 -0.0036 0.0182 98 N3 2px 0.0041 0.0184 0.0134 -0.0194 -0.0412 0.0219 0.0024 0.0347 0.0094 0.0605 99 N3 2px 0.0035 0.0374 0.0363 -0.0384 -0.0507 0.0106 0.0275 0.0370 -0.0271 -0.0090 100 N3 2pz -0.0095 -0.0431 -0.0406 0.0322 0.0888 -0.0408 -0.0171 -0.0755 0.0262 -0.0749 101 N3 2pz -0.0118 -0.0782 -0.0659 0.0390 0.0899 -0.0389 -0.0512 -0.0972 -0.0073 -0.0437 102 N45 1s -0.0024 0.0113 -0.0050 0.0520 0.0146 -0.0138 0.0052 0.0130 0.0183 0.0625 103 N45 2px 0.0052 -0.0317 0.0164 -0.1166 -0.0254 0.0269 -0.0152 -0.0553 -0.0351 -0.1239 104 N45 2px 0.0010 -0.0651 0.0198 -0.1043 -0.0244 0.0341 0.0011 0.0383 -0.0101 -0.0435 105 N45 2py 0.0054 -0.0553 0.0237 -0.2030 -0.0449 0.0512 -0.0143 -0.0405 -0.0565 -0.2153 106 N45 2py 0.0032 -0.0565 0.0280 -0.1470 -0.0233 0.0010 -0.0094 -0.1070 -0.0227 -0.0669 107 N45 2pz -0.0115 0.0455 -0.0202 0.1497 0.0282 -0.0302 0.0113 0.0415 0.0390 0.1739 108 N45 2pz -0.0026 0.0743 -0.0344 0.2803 0.1145 -0.1211 0.0201 0.0484 0.1064 0.1366 109 N6 1s -0.0027 -0.0109 0.0064 0.0243 0.0044 0.0200 -0.0077 -0.0161 0.0072 0.0313 110 N6 2px -0.0136 -0.0610 0.0342 0.1094 0.0141 0.0860 -0.0302 -0.0714 0.0252 0.1236 111 N6 2px -0.0188 -0.0876 0.0504 0.0951 0.0125 0.0677 -0.0139 -0.0692 0.0086 0.0441 112 N6 2pz -0.0117 -0.0417 0.0258 0.0698 0.0071 0.0479 -0.0176 -0.0474 0.0137 0.0872 113 N6 2pz -0.0118 -0.0638 0.0291 0.1107 0.0342 0.0762 -0.0190 -0.0662 0.0400 0.0614 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0082 0.0068 0.0062 0.0059 0.0056 0.0055 0.0048 0.0041 1 FE1 1s -0.0461 0.0580 0.0909 0.0000 -0.0018 -0.0021 -0.1418 -0.0108 0.0007 0.0848 2 FE1 1s -0.1458 0.1826 0.2834 0.0011 -0.0082 -0.0074 -0.4847 -0.0379 -0.0004 0.3329 3 FE1 1s 0.0191 -0.0199 -0.0200 -0.0031 0.0094 0.0032 0.1368 0.0153 0.0104 -0.2399 4 FE1 1s 0.4733 -0.6531 -0.7661 -0.0390 0.0050 0.0045 1.5025 0.1153 -0.0519 -0.4218 5 FE1 1s -0.0024 0.0538 1.5611 0.1209 -0.4778 -0.0696 1.9306 -0.0793 -0.0595 1.2170 6 FE1 1s 0.0478 -0.0557 0.0829 0.0034 -0.0246 -0.0091 0.2112 0.0052 -0.0061 0.0833 7 FE1 2px -0.0274 -0.0202 -0.0002 0.0062 -0.0373 0.0298 -0.0023 -0.0016 -0.0454 -0.0042 8 FE1 2px -0.2428 -0.1792 -0.0028 0.0565 -0.3492 0.2795 -0.0215 -0.0181 -0.4412 -0.0437 9 FE1 2px 0.1437 0.1031 -0.0021 -0.0465 0.2706 -0.2350 0.0191 0.0100 0.4210 0.0433 10 FE1 2px 0.2756 0.1996 0.0306 0.0269 0.6784 -0.3638 0.0247 -0.0712 0.5458 0.1246 11 FE1 2px 0.0412 0.0255 0.0130 0.1032 -0.0432 -0.1883 -0.0005 -0.0951 0.1224 -0.0503 12 FE1 2pz -0.0235 0.0312 0.0458 -0.0004 -0.0051 -0.0034 0.0376 0.0003 -0.0003 0.0310 13 FE1 2pz -0.2072 0.2751 0.4104 -0.0036 -0.0479 -0.0321 0.3559 0.0021 -0.0031 0.3252 14 FE1 2pz 0.1435 -0.1930 -0.3046 0.0043 0.0378 0.0273 -0.3152 -0.0032 -0.0025 -0.2780 15 FE1 2pz 0.1234 -0.1217 -0.5029 -0.0063 0.1562 0.0551 -1.2279 -0.0350 0.0783 -0.7019 16 FE1 2pz -0.1146 0.1447 -0.3637 -0.0086 0.1003 0.0150 -0.5627 0.0076 0.0187 -0.3314 17 FE1 3d0 -0.0919 0.1501 -0.0183 0.0210 -0.0005 -0.0173 -0.0441 -0.0062 0.0134 -0.2250 18 FE1 3d0 0.1866 -0.2974 0.0079 -0.0317 -0.0113 0.0301 0.1448 0.0168 -0.0424 0.6648 19 FE1 3d0 -0.0199 -0.0077 0.0606 -0.0732 0.1086 0.0272 0.2592 0.0769 0.0322 0.1287 20 FE1 3d1+ 0.1011 0.0337 0.0034 0.3832 -0.2599 -0.2667 -0.0209 0.0352 -0.1457 -0.0174 21 FE1 3d1+ -0.1486 -0.0411 -0.0088 -0.6844 0.5440 0.5796 0.0372 0.0412 0.2713 0.0489 22 FE1 3d1+ -0.0244 -0.0636 -0.0551 -0.0466 -0.3438 0.0086 0.0052 -0.0553 -0.1092 -0.0690 23 FE1 3d2+ -0.1453 -0.0992 0.0182 0.1928 0.3236 -0.0113 0.0034 0.3265 -0.0812 -0.0025 24 FE1 3d2+ 0.1951 0.1268 -0.0254 -0.2638 -0.6147 -0.0586 -0.0078 -0.6731 0.1507 -0.0069 25 FE1 3d2+ 0.0551 0.0275 -0.0261 -0.1188 -0.0440 -0.0393 0.0200 -0.0935 0.0469 -0.0506 26 FE1 4f0 0.0162 -0.0232 -0.0312 0.0017 0.0015 0.0006 -0.0129 0.0008 -0.0083 0.0887 27 FE1 4f1+ -0.0010 0.0032 0.0045 0.0130 -0.0066 0.0227 0.0023 0.0038 0.0239 0.0054 28 FE1 4f2+ -0.0039 -0.0044 -0.0013 -0.0028 0.0021 0.0008 0.0005 -0.0125 -0.0030 -0.0021 29 FE1 4f3+ 0.0024 -0.0033 -0.0002 -0.0004 0.0003 -0.0002 -0.0060 -0.0004 -0.0009 0.0158 30 FE2 1s -0.0474 0.0607 -0.0498 0.0044 -0.0070 -0.0007 0.1288 0.0017 -0.0011 0.0383 31 FE2 1s -0.1586 0.2046 -0.1524 0.0151 -0.0234 -0.0023 0.4451 0.0051 -0.0026 0.1320 32 FE2 1s 0.0483 -0.0672 -0.0084 -0.0044 0.0049 0.0002 -0.1352 0.0023 -0.0049 -0.0288 33 FE2 1s 0.4785 -0.6031 0.5336 -0.0293 0.0541 0.0108 -1.3957 -0.0498 0.0190 -0.5702 34 FE2 1s -0.4211 0.5113 -1.5214 -0.0836 0.4425 0.0669 -1.9273 0.0396 0.0666 -0.7476 35 FE2 1s 0.0027 -0.0140 -0.0895 -0.0080 0.0228 0.0070 -0.2086 -0.0024 0.0038 -0.1011 36 FE2 2px -0.0246 -0.0202 0.0004 0.0240 0.0138 -0.0144 0.0028 -0.0414 0.0238 0.0022 37 FE2 2px -0.2136 -0.1752 0.0038 0.2166 0.1264 -0.1318 0.0259 -0.3853 0.2221 0.0216 38 FE2 2px 0.1305 0.1076 -0.0017 -0.1643 -0.0946 0.1104 -0.0224 0.3349 -0.2217 -0.0219 39 FE2 2px 0.3254 0.2795 -0.0383 -0.3926 -0.4172 0.2424 -0.0369 0.5343 -0.3197 -0.0251 40 FE2 2px 0.0878 0.0602 0.0178 0.0418 -0.0138 0.2277 -0.0049 0.0892 -0.1343 -0.0059 41 FE2 2pz 0.0245 -0.0333 0.0300 -0.0026 -0.0032 -0.0010 0.0332 0.0028 -0.0018 0.0225 42 FE2 2pz 0.2114 -0.2875 0.2625 -0.0237 -0.0290 -0.0095 0.3045 0.0253 -0.0170 0.2199 43 FE2 2pz -0.1296 0.1749 -0.1825 0.0181 0.0209 0.0086 -0.2582 -0.0226 0.0132 -0.1959 44 FE2 2pz -0.3601 0.5288 -0.4846 0.0427 0.1100 0.0142 -1.2301 -0.0571 0.0635 -0.5604 45 FE2 2pz -0.0172 -0.0009 -0.3898 -0.0262 0.1078 0.0233 -0.5705 -0.0037 0.0158 -0.2528 46 FE2 3d0 -0.0187 0.0366 -0.2500 0.0245 -0.0027 -0.0067 -0.0139 -0.0030 -0.0230 0.2856 47 FE2 3d0 0.0096 -0.0285 0.3888 -0.0444 0.0099 0.0096 -0.0207 0.0049 0.0521 -0.6956 48 FE2 3d0 -0.0128 0.0905 0.1554 0.0770 0.0083 0.0151 -0.4528 -0.0589 0.0264 -0.1508 49 FE2 3d1+ -0.0808 -0.0510 -0.0216 -0.2506 -0.0282 -0.3541 -0.0140 0.1407 -0.1383 0.0004 50 FE2 3d1+ 0.1386 0.0879 0.0419 0.4934 0.0813 0.7694 0.0322 -0.3421 0.2044 -0.0071 51 FE2 3d1+ 0.0318 0.0082 -0.0333 -0.0673 -0.2825 0.0481 0.0065 0.1080 0.0247 -0.0502 52 FE2 3d2+ -0.1093 -0.0789 -0.0142 -0.0631 -0.2105 -0.0051 -0.0193 0.2169 0.2781 -0.0002 53 FE2 3d2+ 0.1690 0.1181 0.0267 0.1532 0.3801 0.0990 0.0422 -0.4698 -0.5992 -0.0075 54 FE2 3d2+ 0.0924 0.0905 0.0212 -0.1092 0.1335 -0.0580 -0.0219 0.0351 -0.0927 0.0392 55 FE2 4f0 0.0028 -0.0048 0.0074 -0.0009 -0.0006 0.0005 0.0196 0.0002 -0.0023 0.0388 56 FE2 4f1+ 0.0056 0.0046 0.0000 0.0118 -0.0052 0.0003 -0.0012 0.0192 -0.0120 -0.0001 57 FE2 4f2+ 0.0072 0.0055 0.0005 0.0001 0.0035 0.0071 -0.0001 0.0108 -0.0034 0.0003 58 FE2 4f3+ -0.0008 0.0012 -0.0064 0.0008 0.0000 -0.0001 0.0002 0.0000 0.0005 -0.0145 59 H1 1s 0.0416 0.1116 0.0307 0.0539 -0.0003 0.0475 -0.0221 0.0972 0.0494 -0.1101 60 H1 1s 0.0411 0.0830 -0.0040 0.0267 -0.0211 0.0185 -0.0163 0.0665 0.0036 0.0496 61 H23 1s -0.1446 0.0407 0.0499 -0.0607 0.0117 -0.0509 -0.0383 -0.0991 -0.0301 -0.2309 62 H23 1s -0.1181 0.0322 -0.0200 -0.0204 0.0201 -0.0137 -0.0093 -0.0686 -0.0031 0.1376 63 O1 1s 0.4145 0.5335 -0.0943 0.0574 0.0353 0.0240 0.0103 -0.0402 -0.0308 0.2933 64 O1 1s 0.0835 0.1328 -0.0849 -0.0307 0.0646 0.0160 -0.0002 0.0147 -0.0423 0.2824 65 O1 2px 0.1441 0.1537 0.0232 0.1539 -0.0556 0.0361 0.0054 -0.0165 0.0154 -0.0152 66 O1 2px -0.0649 -0.1605 -0.0001 -0.0135 -0.0192 -0.0408 0.0217 -0.2050 -0.0819 0.0459 67 O1 2px -0.1325 -0.1879 -0.0015 -0.0416 0.0269 -0.0299 -0.0061 -0.0765 -0.0170 -0.0644 68 O1 2pz -0.0965 0.0126 -0.1303 0.0680 0.1497 -0.0052 0.1698 -0.1221 0.2104 -0.1458 69 O1 2pz 0.1013 -0.0038 0.1660 -0.0930 -0.0685 0.2750 -0.3536 0.1977 -0.3938 0.2307 70 O1 2pz 0.0662 0.0609 -0.1033 -0.1669 0.0669 0.4046 -0.4266 0.3439 -0.4633 0.0479 71 O1 3d0 0.0679 0.0110 -0.0547 -0.1129 0.0315 -0.0550 0.0032 -0.1190 -0.0982 0.0799 72 O1 3d1+ 0.0172 0.0130 -0.0073 -0.0302 0.0267 0.2704 -0.3004 0.0905 -0.2845 0.0135 73 O1 3d2+ 0.0339 0.0577 0.0384 0.0808 -0.0240 0.0500 -0.0164 0.0419 0.0363 -0.2225 74 O23 1s -0.6921 -0.0995 -0.2529 -0.0012 -0.0323 -0.0602 0.0131 0.0275 -0.0096 0.4911 75 O23 1s -0.1467 -0.0028 -0.1778 0.0693 -0.0373 -0.0406 -0.0098 -0.0130 0.0139 0.4834 76 O23 2px 0.3630 0.2157 -0.0057 0.1399 -0.0195 0.0283 -0.0120 0.2625 0.1410 0.0278 77 O23 2px -0.4093 -0.2175 -0.0134 -0.1857 -0.0346 -0.0447 -0.0050 -0.5987 -0.2899 -0.0820 78 O23 2px -0.3738 -0.1761 -0.0557 -0.2443 0.0360 -0.0793 0.0425 -0.3301 -0.1552 0.1411 79 O23 2py 0.0624 -0.0708 -0.0170 0.1003 -0.0524 0.0235 -0.0146 -0.1681 -0.0690 0.0277 80 O23 2py -0.0156 0.1761 0.0030 0.0941 -0.0007 -0.0260 -0.0200 0.1023 0.0905 -0.0963 81 O23 2py -0.0982 0.0847 -0.0349 0.0978 -0.0583 0.0016 0.0254 0.0684 0.0514 0.1691 82 O23 2pz -0.0252 0.1646 -0.2833 -0.0382 -0.1503 0.0082 0.3019 0.1380 -0.1919 -0.3196 83 O23 2pz 0.0254 -0.1857 0.3443 0.0423 0.1061 -0.2700 -0.6866 -0.2285 0.3820 0.5231 84 O23 2pz -0.0567 -0.1679 -0.2658 0.0043 0.2273 -0.3706 -0.7643 -0.2658 0.4668 -0.0071 85 O23 3d2- -0.0287 0.0361 0.0610 0.0074 0.0254 -0.0214 -0.0300 0.1387 0.1265 -0.3862 86 O23 3d1- 0.0051 0.0212 0.0128 -0.0957 -0.1475 0.3382 0.5198 0.1161 -0.1103 -0.0765 87 O23 3d0 -0.0019 -0.0891 -0.1009 0.1347 -0.0377 0.0442 -0.0059 0.1231 0.0735 0.1619 88 O23 3d1+ 0.0095 0.0123 0.0192 0.1051 0.2252 -0.0798 0.3093 0.0622 -0.3892 -0.0585 89 O23 3d2+ 0.1107 0.0477 -0.0263 0.2003 -0.0370 0.0560 0.0014 0.3188 0.2310 0.2124 90 N12 1s -0.0744 0.0616 0.1046 0.0064 -0.0326 0.0266 -0.0122 0.0120 -0.0089 0.0315 91 N12 2px 0.1417 -0.0935 -0.1972 -0.0607 0.0880 -0.0177 0.0353 -0.0315 0.0429 -0.0670 92 N12 2px -0.0773 -0.0863 -0.0297 -0.0246 0.2117 0.1308 -0.0373 0.1120 0.0706 -0.0199 93 N12 2py 0.2116 -0.1915 -0.3382 -0.0150 0.1627 -0.0728 0.0572 0.0083 0.0319 -0.1181 94 N12 2py 0.0402 -0.0346 -0.0805 -0.1622 0.2090 0.1630 -0.0518 0.1443 0.0696 -0.0899 95 N12 2pz 0.2044 -0.1837 -0.2939 -0.0454 0.1214 -0.0401 0.0534 -0.0173 0.0436 -0.0555 96 N12 2pz 0.0300 -0.0638 -0.0704 -0.0542 0.2184 0.1240 -0.0952 0.1129 0.0591 0.0371 97 N3 1s -0.0064 0.0403 0.0447 -0.0080 0.0274 -0.0376 -0.0010 -0.0190 -0.0017 -0.0156 98 N3 2px 0.0026 0.0566 0.0768 -0.0038 0.0611 -0.0837 -0.0079 -0.0301 -0.0146 -0.0201 99 N3 2px -0.0413 0.0092 0.0479 -0.0707 0.1282 0.1207 0.0203 0.1041 0.0587 0.1731 100 N3 2pz 0.0319 -0.1588 -0.1890 0.0677 -0.1986 0.1151 0.0157 0.0384 -0.0265 0.0420 101 N3 2pz 0.0665 -0.0285 -0.0493 0.0847 -0.2860 -0.2098 -0.0593 -0.2121 -0.1287 -0.2139 102 N45 1s -0.0814 0.0767 -0.0670 0.0415 0.0186 0.0005 -0.0032 -0.0347 0.0220 -0.0303 103 N45 2px 0.1506 -0.1243 0.1179 -0.1032 -0.0330 -0.0513 -0.0048 0.0772 -0.0607 0.0524 104 N45 2px -0.0645 -0.1157 0.0516 -0.0160 -0.1343 -0.0621 -0.0015 0.0607 0.0663 -0.0569 105 N45 2py 0.2358 -0.2364 0.2055 -0.1552 -0.0905 -0.0259 -0.0090 0.1530 -0.0366 0.0915 106 N45 2py 0.0818 -0.0462 0.1297 -0.1059 0.0062 -0.1600 -0.0197 0.0728 0.0511 -0.0550 107 N45 2pz -0.2103 0.2039 -0.2090 0.1331 0.0582 0.0425 0.0117 -0.1213 0.0542 -0.0339 108 N45 2pz -0.0018 0.0825 0.0492 0.1135 0.1329 0.1107 -0.1608 -0.1130 -0.0555 0.0368 109 N6 1s -0.0195 0.0574 -0.0350 -0.0346 -0.0175 0.0014 -0.0060 0.0314 -0.0191 -0.0199 110 N6 2px -0.0715 0.1946 -0.1258 -0.1625 -0.0908 -0.0375 -0.0181 0.1588 -0.0516 -0.0708 111 N6 2px -0.0724 0.0227 -0.0894 -0.1202 -0.0409 -0.1829 -0.0121 0.1135 0.0826 0.0769 112 N6 2pz -0.0548 0.1498 -0.1114 -0.1125 -0.0556 -0.0363 -0.0091 0.1143 -0.0548 -0.0301 113 N6 2pz -0.0386 0.0182 -0.0109 -0.0696 -0.0984 -0.1062 -0.0779 0.0962 0.0673 0.0148 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s -0.0004 -0.0073 -0.0938 0.0098 -0.0719 -0.0046 -0.0136 0.0028 -0.0104 -0.1495 2 FE1 1s 0.0007 -0.0317 -0.3552 0.0350 -0.2522 -0.0174 -0.0544 0.0108 -0.0474 -0.5997 3 FE1 1s -0.0086 0.0340 0.1960 -0.0095 0.0497 0.0085 0.0461 -0.0058 0.0635 0.4121 4 FE1 1s 0.0411 -0.0604 1.2212 -0.2077 1.2726 0.0949 -0.1807 -0.0250 -0.6019 0.2490 5 FE1 1s 0.2339 -0.4087 -0.1096 0.5895 -1.3996 -0.4558 1.7416 0.0240 0.1919 -1.2530 6 FE1 1s 0.0233 -0.0429 0.0415 0.0177 0.0432 -0.0198 0.0803 -0.0082 0.0463 -0.0931 7 FE1 2px 0.0291 0.0105 -0.0001 -0.0154 -0.0032 0.0000 0.0012 -0.0311 0.0004 0.0017 8 FE1 2px 0.2918 0.1028 -0.0008 -0.1543 -0.0313 0.0070 0.0124 -0.3387 0.0035 0.0213 9 FE1 2px -0.3227 -0.1193 0.0014 0.1812 0.0417 0.0018 -0.0150 0.4144 -0.0063 -0.0233 10 FE1 2px -0.0002 0.5877 0.1061 0.1892 0.0516 0.1585 -0.0050 -0.4145 0.0052 -0.0101 11 FE1 2px 0.1103 -0.1951 -0.0571 -0.0583 -0.0547 -0.0034 0.0090 -0.0222 0.0000 -0.0068 12 FE1 2pz 0.0027 -0.0121 0.0326 0.0032 -0.0382 -0.0004 -0.0115 0.0015 -0.0102 0.0377 13 FE1 2pz 0.0284 -0.1247 0.3260 0.0348 -0.4028 -0.0051 -0.1150 0.0163 -0.1007 0.4043 14 FE1 2pz -0.0235 0.1227 -0.3667 -0.0376 0.4763 0.0027 0.1663 -0.0198 0.1519 -0.5026 15 FE1 2pz -0.0393 0.0614 -0.1109 -0.0856 0.4989 0.0450 -0.4549 -0.0215 -0.3603 0.4635 16 FE1 2pz -0.0664 0.1219 0.0089 -0.0981 -0.0560 0.1015 -0.5006 0.0145 -0.0154 0.3336 17 FE1 3d0 -0.0096 0.0166 -0.0449 -0.0007 -0.0180 0.0011 0.0104 0.0032 0.0336 0.0147 18 FE1 3d0 0.0331 -0.0589 0.1898 0.0060 0.0636 -0.0052 0.0108 -0.0077 -0.0353 -0.0253 19 FE1 3d0 -0.1096 0.1976 -0.0415 -0.0317 -0.1911 0.0681 0.1017 -0.0207 0.4046 -0.0786 20 FE1 3d1+ 0.0190 0.0650 0.0053 0.0438 0.0066 0.0175 -0.0030 0.1027 0.0042 0.0009 21 FE1 3d1+ -0.1211 -0.0412 0.0122 -0.1631 0.0141 -0.0953 -0.0010 -0.2205 -0.0140 0.0078 22 FE1 3d1+ -0.0892 -0.2660 -0.0166 -0.0428 0.0603 0.0841 0.0140 0.4029 -0.0370 0.0325 23 FE1 3d2+ 0.0578 0.0010 -0.0051 0.0389 0.0075 -0.0196 -0.0084 0.1862 0.0041 0.0041 24 FE1 3d2+ -0.0753 -0.0611 -0.0044 -0.0505 -0.0364 0.0747 0.0225 -0.4462 -0.0045 -0.0156 25 FE1 3d2+ 0.0969 -0.0887 -0.0077 -0.0054 0.1064 0.0126 -0.0019 0.3453 -0.0371 0.0218 26 FE1 4f0 0.0149 -0.0234 0.0450 -0.0077 0.1106 -0.0004 0.1070 -0.0191 0.4414 -0.6577 27 FE1 4f1+ -0.0570 -0.0148 0.0012 -0.0407 -0.0221 -0.0441 -0.0034 -0.0480 -0.0248 0.0552 28 FE1 4f2+ 0.0298 0.0049 -0.0015 0.0156 -0.0038 0.0344 0.0040 -0.0625 0.0009 -0.0096 29 FE1 4f3+ 0.0038 -0.0104 0.0304 -0.0033 0.0109 0.0006 -0.0099 -0.0042 0.0099 -0.0990 30 FE2 1s -0.0008 0.0059 -0.0807 -0.0069 0.0189 0.0080 -0.1132 -0.0023 0.0224 0.0281 31 FE2 1s -0.0047 0.0253 -0.3214 -0.0239 0.0713 0.0293 -0.4327 -0.0081 0.0647 0.1217 32 FE2 1s 0.0078 -0.0249 0.2323 0.0038 -0.0324 -0.0100 0.2321 0.0002 0.0662 -0.1234 33 FE2 1s 0.0313 -0.1020 0.9794 0.1196 -0.1875 -0.1253 0.9813 0.0664 -1.4254 -0.0297 34 FE2 1s -0.2624 0.4682 -0.9032 -0.5531 0.9606 0.4668 -2.1449 -0.0333 0.5302 1.3190 35 FE2 1s -0.0211 0.0402 -0.0408 -0.0234 0.0087 0.0179 -0.0246 0.0085 -0.0708 0.0832 36 FE2 2px 0.0195 0.0196 0.0024 0.0106 0.0022 -0.0130 -0.0006 0.0103 -0.0002 0.0008 37 FE2 2px 0.1888 0.1905 0.0241 0.1130 0.0220 -0.1261 -0.0056 0.1121 -0.0021 0.0086 38 FE2 2px -0.2166 -0.2050 -0.0259 -0.1282 -0.0257 0.1619 0.0074 -0.1288 0.0027 -0.0112 39 FE2 2px 0.2840 -0.0799 -0.0338 -0.3550 -0.0757 0.3733 0.0677 0.3265 -0.0173 -0.0016 40 FE2 2px 0.0325 0.0241 0.0017 0.3040 0.0199 -0.1701 -0.0422 -0.1016 0.0130 0.0053 41 FE2 2pz 0.0010 -0.0018 -0.0049 0.0014 0.0109 -0.0033 0.0482 0.0009 -0.0102 0.0127 42 FE2 2pz 0.0103 -0.0192 -0.0360 0.0153 0.1075 -0.0348 0.5092 0.0095 -0.1072 0.1398 43 FE2 2pz -0.0061 0.0097 0.0885 -0.0159 -0.1263 0.0384 -0.5790 -0.0119 0.1443 -0.1791 44 FE2 2pz -0.0311 0.0560 -0.3298 -0.0709 0.1040 0.0624 -0.6215 0.0048 -0.0884 0.7015 45 FE2 2pz -0.0654 0.1225 -0.2537 -0.1080 0.3196 0.0753 -0.1778 0.0004 -0.1351 0.2679 46 FE2 3d0 0.0322 -0.0723 0.2078 0.0025 0.0457 -0.0061 0.1352 -0.0064 0.2150 0.1480 47 FE2 3d0 -0.0774 0.1678 -0.4686 -0.0112 -0.1178 0.0184 -0.3200 0.0185 -0.5459 -0.3066 48 FE2 3d0 0.0616 -0.0881 -0.1246 0.1129 0.0377 -0.0830 -0.0926 -0.0205 0.1749 0.3400 49 FE2 3d1+ -0.0723 0.0395 0.0034 -0.0456 -0.0059 -0.0133 0.0010 0.0352 -0.0006 0.0009 50 FE2 3d1+ 0.2115 -0.0947 -0.0105 0.3021 0.0255 0.0239 -0.0148 -0.0900 0.0082 -0.0026 51 FE2 3d1+ 0.2788 -0.0508 -0.0242 -0.1885 -0.0036 -0.0074 0.0380 0.2790 -0.0419 0.0057 52 FE2 3d2+ 0.0783 -0.0488 -0.0067 -0.0360 -0.0001 0.0200 0.0002 -0.0761 -0.0001 0.0004 53 FE2 3d2+ -0.1333 0.0994 0.0130 0.2031 0.0091 -0.0556 -0.0069 0.1746 0.0009 -0.0015 54 FE2 3d2+ 0.0133 0.0508 0.0035 0.0072 -0.0198 0.0568 -0.0329 -0.1746 0.0448 0.0101 55 FE2 4f0 0.0026 -0.0043 0.0209 0.0002 0.0107 -0.0008 0.0387 -0.0007 0.0431 0.0212 56 FE2 4f1+ -0.0426 -0.0081 0.0009 -0.0210 -0.0002 -0.0272 -0.0014 -0.0102 0.0008 0.0018 57 FE2 4f2+ -0.0330 -0.0165 -0.0007 -0.0376 -0.0003 -0.0194 -0.0012 -0.0202 0.0003 0.0000 58 FE2 4f3+ 0.0001 -0.0007 0.0200 -0.0012 -0.0117 0.0018 -0.0371 0.0011 -0.0488 -0.0308 59 H1 1s -0.2113 -0.0755 0.0666 -0.0435 0.0102 -0.0164 0.0855 -0.0340 0.1002 0.0341 60 H1 1s -0.1149 -0.0785 -0.1100 -0.0080 0.0401 -0.0514 -0.0243 -0.0336 0.0202 -0.0459 61 H23 1s 0.2104 0.0772 0.1315 0.0385 0.0083 0.0132 0.1599 0.0303 0.2043 0.0701 62 H23 1s 0.1174 0.0776 -0.2005 0.0147 0.0527 0.0411 -0.0077 0.0209 0.0601 -0.1369 63 O1 1s 0.1879 0.2864 -0.1232 -0.3787 0.0944 -0.3039 -0.0866 0.0781 -0.1325 -0.2359 64 O1 1s 0.0183 0.1906 -0.0393 -0.4357 0.0589 -0.4020 -0.1609 0.1254 -0.1193 -0.3167 65 O1 2px -0.1550 -0.0142 -0.0033 -0.0943 0.0117 -0.0939 0.0113 -0.0154 0.0559 -0.0430 66 O1 2px 0.4511 0.1064 -0.0397 0.2947 -0.0208 0.2274 -0.0373 0.0418 -0.1977 0.0995 67 O1 2px 0.0008 0.1133 0.3184 -0.0712 -0.0987 0.0769 -0.0405 0.0806 -0.0676 0.0358 68 O1 2pz -0.0137 -0.0050 -0.0614 -0.0272 -0.0052 0.0076 -0.0571 -0.0457 -0.0446 0.0361 69 O1 2pz 0.0457 -0.0328 0.0901 0.0663 -0.0221 -0.0294 0.1289 0.1769 0.0613 -0.0579 70 O1 2pz -0.0936 0.1263 -0.0134 -0.1164 0.0880 0.1180 -0.3021 -0.1665 0.1594 0.1192 71 O1 3d0 0.1581 0.0132 0.2716 0.2591 -0.0664 0.5473 -0.2404 0.1338 -0.2426 -0.1969 72 O1 3d1+ 0.0571 -0.1184 -0.0236 -0.0904 -0.0843 0.0574 0.0118 0.0762 -0.0654 0.1503 73 O1 3d2+ -0.4521 -0.2086 0.2905 0.1165 -0.0536 0.2795 0.0312 -0.0310 0.1573 -0.0172 74 O23 1s -0.1403 -0.3754 -0.3576 0.3574 0.1999 0.2963 -0.1385 -0.0997 -0.2637 -0.5078 75 O23 1s 0.0243 -0.2835 -0.1852 0.4140 0.1089 0.4097 -0.2619 -0.1601 -0.2353 -0.6842 76 O23 2px 0.0288 -0.0272 0.0098 -0.1029 0.0076 -0.1283 -0.0105 0.0312 -0.0591 0.0454 77 O23 2px -0.0371 0.0200 0.0261 0.2328 -0.0102 0.2505 0.0357 -0.0572 0.2096 -0.1132 78 O23 2px -0.1846 0.1288 -0.2431 -0.2193 0.1232 0.0076 0.0823 0.2372 0.0693 -0.0400 79 O23 2py -0.1896 -0.0107 0.0287 -0.0446 -0.0077 -0.0365 -0.0264 -0.0280 -0.0995 0.0897 80 O23 2py 0.5410 0.1004 0.0296 0.1888 -0.0201 0.1255 0.0893 0.0549 0.3673 -0.2297 81 O23 2py 0.1161 0.0562 -0.4966 0.0224 0.1247 0.0552 0.1394 -0.0506 0.1062 -0.0990 82 O23 2pz -0.0254 0.1009 -0.1164 0.0206 -0.0010 0.0061 -0.1285 0.0497 -0.0853 0.0864 83 O23 2pz 0.0011 -0.0996 0.1906 -0.0384 -0.0780 0.0002 0.2895 -0.1811 0.1237 -0.1578 84 O23 2pz -0.0911 0.1415 -0.0203 -0.2807 0.4181 0.2095 -0.5802 0.1476 0.1931 0.2793 85 O23 3d2- 0.6242 0.1689 0.5000 0.0243 -0.1622 0.0105 0.0329 -0.1771 0.2627 -0.0255 86 O23 3d1- 0.0720 -0.0808 -0.0176 0.0138 0.0802 0.0051 -0.0154 0.6041 0.1292 -0.2860 87 O23 3d0 -0.1050 -0.1538 0.5455 -0.2671 -0.1803 -0.5094 -0.5301 -0.1328 -0.4708 -0.4108 88 O23 3d1+ -0.0175 -0.0455 -0.0308 -0.2233 -0.0369 0.1268 0.0382 -0.9422 0.0228 -0.1574 89 O23 3d2+ 0.1772 -0.0788 -0.3241 0.2887 0.0776 0.5318 0.0315 -0.3588 -0.1903 0.0199 90 N12 1s -0.0268 0.0954 0.0641 -0.0169 0.1936 0.0134 -0.0170 -0.0074 -0.0235 0.0084 91 N12 2px 0.0448 -0.1558 -0.1029 0.0168 -0.2801 -0.0285 0.0239 -0.0231 0.0274 0.0059 92 N12 2px -0.1399 0.3458 0.2171 -0.0756 0.5828 0.0135 -0.1053 -0.1945 -0.0897 0.0961 93 N12 2py 0.0842 -0.2570 -0.1758 0.0391 -0.4752 -0.0522 0.0373 0.0470 0.0486 0.0112 94 N12 2py -0.1677 0.4628 0.3615 -0.1075 1.0701 0.1684 -0.1678 0.0678 -0.1815 0.1830 95 N12 2pz 0.0664 -0.2296 -0.1313 0.0270 -0.4080 -0.0423 0.0291 0.0091 0.0310 0.0094 96 N12 2pz -0.0887 0.3614 0.2918 -0.0913 1.0095 0.0518 -0.1925 -0.1589 -0.2910 0.1441 97 N3 1s 0.0489 -0.1395 -0.0034 -0.0171 0.0714 -0.0049 -0.0033 0.0008 -0.0092 0.0020 98 N3 2px 0.1074 -0.2612 -0.0012 -0.0283 0.1209 -0.0171 -0.0084 0.0092 -0.0187 0.0029 99 N3 2px -0.1379 0.3978 -0.0117 0.0798 -0.2659 0.0288 0.0540 0.0373 0.0365 -0.0688 100 N3 2pz -0.1801 0.4936 0.0136 0.0631 -0.2301 0.0382 0.0114 -0.0027 0.0198 0.0127 101 N3 2pz 0.3265 -0.8775 -0.0160 -0.1254 0.5915 -0.0486 -0.0902 0.1343 -0.1798 0.0831 102 N45 1s 0.0070 0.0058 0.0200 -0.1158 -0.0293 0.0535 0.1529 0.0346 -0.1200 -0.0417 103 N45 2px -0.0130 -0.0087 -0.0236 0.1704 0.0416 -0.0931 -0.1982 -0.0429 0.1672 0.0659 104 N45 2px 0.0275 -0.0417 0.1191 -0.3814 -0.0907 0.1071 0.5154 0.1801 -0.3505 -0.1474 105 N45 2py -0.0037 -0.0264 -0.0447 0.2738 0.0715 -0.1445 -0.3511 -0.0941 0.2943 0.1153 106 N45 2py -0.0052 0.0015 0.2125 -0.4667 -0.1501 0.2903 0.8183 0.0961 -0.5404 -0.2405 107 N45 2pz 0.0197 0.0067 0.0641 -0.2140 -0.0516 0.1113 0.3241 0.0655 -0.2053 -0.0615 108 N45 2pz -0.0256 -0.0156 -0.1447 0.5287 0.1525 -0.2304 -0.8562 -0.2346 0.6822 0.3846 109 N6 1s -0.0090 -0.0019 0.0129 0.1332 0.0081 -0.0735 0.0549 -0.0254 -0.0534 -0.0177 110 N6 2px -0.0184 -0.0086 0.0318 0.3736 0.0238 -0.2276 0.1396 -0.0786 -0.1522 -0.0567 111 N6 2px -0.0230 0.0351 -0.1361 -0.8008 -0.0455 0.4968 -0.3779 0.1374 0.3052 0.1277 112 N6 2pz -0.0209 -0.0065 0.0384 0.2637 0.0174 -0.1611 0.1268 -0.0512 -0.0960 -0.0261 113 N6 2pz 0.0544 -0.0244 -0.0889 -0.5701 -0.0150 0.3025 -0.3083 0.1772 0.2876 0.1766 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0021 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0030 0.0180 -0.1830 -0.0714 -0.0081 -0.0628 0.3731 -0.0068 0.0215 -0.0275 2 FE1 1s -0.0131 0.0743 -0.7815 -0.3038 -0.0341 -0.2566 1.6204 -0.0298 0.0952 -0.1169 3 FE1 1s 0.0136 -0.0564 0.6937 0.2651 0.0279 0.1656 -1.4788 0.0273 -0.0922 0.0937 4 FE1 1s -0.0244 -0.0312 -0.1178 -0.0252 0.0057 0.5043 0.2866 -0.0069 0.0119 0.1987 5 FE1 1s 0.0785 -0.1116 -1.2327 -0.3422 -0.0315 -0.0645 -1.3007 0.0376 -0.1287 0.8514 6 FE1 1s 0.0015 0.0081 -0.0757 -0.0325 -0.0042 0.0327 -0.0838 0.0016 -0.0163 0.0776 7 FE1 2px -0.0015 0.0621 0.0192 -0.0388 -0.0125 -0.0022 -0.0009 -0.0023 -0.0058 -0.0011 8 FE1 2px -0.0135 0.7065 0.2308 -0.4729 -0.1475 -0.0268 -0.0087 -0.0356 -0.0661 -0.0125 9 FE1 2px 0.0241 -0.8691 -0.2985 0.6143 0.2053 0.0357 0.0119 0.0392 0.0976 0.0187 10 FE1 2px 0.0403 0.1892 0.2703 -0.5715 -0.1005 -0.0170 0.0243 0.1800 -0.3257 -0.0739 11 FE1 2px -0.0840 0.0380 0.0131 -0.0411 0.0345 -0.0052 -0.0131 0.0546 -0.0269 -0.0041 12 FE1 2pz -0.0001 0.0002 0.0344 0.0107 0.0007 0.0437 0.0309 -0.0009 0.0013 -0.0029 13 FE1 2pz -0.0012 0.0008 0.4244 0.1334 0.0085 0.5295 0.3653 -0.0113 0.0183 -0.0394 14 FE1 2pz 0.0022 -0.0061 -0.5541 -0.1740 -0.0111 -0.7005 -0.5337 0.0163 -0.0260 0.0637 15 FE1 2pz -0.0267 0.0658 0.6524 0.2264 0.0163 0.4387 1.3587 -0.0374 0.1034 -0.4790 16 FE1 2pz -0.0105 -0.0023 0.2401 0.0725 0.0057 -0.1281 0.2450 -0.0063 0.0438 -0.2504 17 FE1 3d0 0.0007 0.0037 0.0374 0.0111 0.0009 0.0382 0.0259 -0.0008 0.0017 -0.0131 18 FE1 3d0 -0.0007 -0.0204 -0.1547 -0.0441 -0.0021 -0.0778 -0.1035 0.0042 -0.0155 0.0959 19 FE1 3d0 0.0053 0.0686 -0.0431 -0.1043 -0.0116 -0.0264 -0.3598 0.0036 -0.0330 0.0339 20 FE1 3d1+ 0.0507 -0.0690 -0.0125 0.0350 0.0112 0.0088 0.0097 0.0062 -0.0186 -0.0065 21 FE1 3d1+ -0.1152 0.2873 0.0429 -0.0961 -0.0698 -0.0187 -0.0176 -0.0439 0.0832 0.0238 22 FE1 3d1+ 0.0325 0.1048 -0.0217 0.1272 0.0529 0.0620 0.0917 -0.0896 0.0648 -0.0012 23 FE1 3d2+ 0.1119 0.0965 0.0169 -0.0351 0.0075 -0.0019 0.0033 0.0022 0.0019 -0.0005 24 FE1 3d2+ -0.2778 -0.3120 -0.0505 0.0942 0.0052 0.0012 -0.0170 0.0106 -0.0280 -0.0028 25 FE1 3d2+ 0.1211 0.0888 0.0163 0.0132 -0.0176 0.0300 0.0531 0.0758 -0.0454 -0.0188 26 FE1 4f0 -0.0010 0.0340 0.4216 0.2205 0.0329 0.2300 -0.0312 -0.0006 0.0241 -0.0803 27 FE1 4f1+ -0.0247 0.5509 -0.3104 0.6584 0.3164 0.0242 -0.0238 0.0908 -0.1101 -0.0316 28 FE1 4f2+ -0.0794 -0.2357 -0.0130 0.0441 0.0063 0.0168 0.0237 0.2453 -0.3564 -0.0978 29 FE1 4f3+ -0.0028 0.0211 -0.0917 -0.0302 -0.0002 -0.0301 0.2243 0.0052 -0.0721 0.1183 30 FE2 1s -0.0030 -0.0038 0.1092 0.0574 0.0053 -0.2028 -0.0934 0.0001 0.0114 -0.0692 31 FE2 1s -0.0116 -0.0155 0.4513 0.2356 0.0219 -0.8449 -0.4019 0.0003 0.0507 -0.3070 32 FE2 1s 0.0065 0.0113 -0.3519 -0.1757 -0.0161 0.6517 0.3638 0.0011 -0.0512 0.3089 33 FE2 1s 0.0321 -0.0137 -0.0735 -0.0805 -0.0041 0.6563 0.0211 -0.0017 0.0149 -0.0925 34 FE2 1s -0.0868 0.1052 1.1806 0.3406 0.0308 -0.4028 1.1334 -0.0327 0.1526 -0.9839 35 FE2 1s -0.0019 -0.0037 0.1097 0.0447 0.0045 0.0275 0.1294 -0.0037 0.0137 -0.0664 36 FE2 2px -0.0238 0.0166 -0.0075 0.0250 -0.0625 0.0006 -0.0004 -0.0314 0.0291 0.0062 37 FE2 2px -0.2625 0.1796 -0.0864 0.2886 -0.7361 0.0067 -0.0046 -0.3733 0.3464 0.0743 38 FE2 2px 0.3261 -0.2296 0.1069 -0.3573 0.9054 -0.0084 0.0061 0.4951 -0.4581 -0.0982 39 FE2 2px -0.3326 -0.0085 -0.1120 0.2855 -0.2148 0.0159 -0.0022 -0.5426 0.4595 0.0981 40 FE2 2px -0.0634 -0.0184 -0.0246 0.0613 -0.0150 0.0016 0.0008 -0.0142 0.0095 0.0004 41 FE2 2pz 0.0007 -0.0008 0.0140 0.0080 0.0003 -0.0590 0.0099 -0.0002 0.0050 -0.0227 42 FE2 2pz 0.0077 -0.0097 0.1642 0.0949 0.0034 -0.6897 0.1136 -0.0015 0.0582 -0.2640 43 FE2 2pz -0.0093 0.0100 -0.1968 -0.1109 -0.0034 0.8582 -0.1628 0.0029 -0.0802 0.3672 44 FE2 2pz -0.0176 -0.0001 0.2016 0.0456 -0.0100 -0.2092 0.6740 -0.0254 0.1470 -0.6832 45 FE2 2pz -0.0126 0.0295 0.3905 0.1235 0.0134 0.0779 0.4158 -0.0118 0.0375 -0.2462 46 FE2 3d0 0.0000 -0.0061 -0.0804 -0.0318 -0.0015 -0.0102 0.0224 0.0018 -0.0121 0.0515 47 FE2 3d0 -0.0011 0.0171 0.2382 0.0893 0.0033 0.0705 -0.0092 -0.0068 0.0355 -0.1559 48 FE2 3d0 0.0157 -0.0251 -0.0406 -0.0123 0.0083 0.0575 0.2621 0.0022 0.0341 -0.1450 49 FE2 3d1+ -0.1436 0.0325 -0.0051 0.0219 -0.0652 0.0027 -0.0004 -0.0120 -0.0157 -0.0020 50 FE2 3d1+ 0.3289 -0.1387 0.0138 -0.0734 0.2806 -0.0103 -0.0014 0.0420 0.0178 0.0001 51 FE2 3d1+ -0.3065 0.0136 -0.0171 0.0824 0.1124 0.0338 0.0413 -0.1008 0.0227 0.0000 52 FE2 3d2+ 0.2508 -0.0168 -0.0200 0.0483 -0.0796 0.0013 -0.0010 -0.0227 0.0711 0.0140 53 FE2 3d2+ -0.6090 -0.0005 0.0522 -0.1311 0.2759 -0.0024 0.0061 0.0687 -0.2005 -0.0408 54 FE2 3d2+ 0.3058 0.0412 -0.0564 0.0761 -0.0805 -0.0283 -0.0434 -0.0829 0.1991 0.0467 55 FE2 4f0 -0.0025 -0.0039 -0.2913 -0.1436 -0.0148 0.2214 -0.4700 0.0066 -0.0124 0.2172 56 FE2 4f1+ -0.0480 0.0654 0.0097 0.0037 -0.2654 0.0013 0.0078 0.8759 0.3558 0.0526 57 FE2 4f2+ 0.1511 0.0304 -0.0232 0.0935 -0.5109 0.0096 -0.0067 0.1017 -0.7253 -0.1352 58 FE2 4f3+ 0.0007 -0.0032 0.2210 0.1176 0.0167 -0.2286 0.1274 0.0220 -0.1716 0.8909 59 H1 1s -0.0737 0.0447 0.0091 -0.0244 -0.0483 -0.0325 0.0158 -0.0336 0.0115 0.0105 60 H1 1s -0.0408 0.0827 0.0371 0.1342 0.0049 0.0644 0.0939 0.1071 -0.0084 0.0100 61 H23 1s 0.0710 -0.0468 -0.0252 0.0286 0.0483 -0.0566 0.0383 0.0340 -0.0174 0.0098 62 H23 1s 0.0383 -0.0531 0.1887 -0.0328 0.0080 0.0707 0.1197 -0.1109 -0.0076 0.0357 63 O1 1s 0.2199 0.3385 0.0384 -0.0074 -0.2720 -0.2636 0.0171 -0.0837 0.1009 0.0040 64 O1 1s 0.3546 0.4349 0.0876 0.0344 -0.3272 -0.2797 0.0614 -0.0737 0.0913 0.0547 65 O1 2px -0.0135 0.1066 0.0133 0.0038 -0.0926 -0.1099 0.0372 -0.0247 0.0295 -0.0009 66 O1 2px 0.0448 -0.3669 -0.0756 -0.0679 0.2834 0.1967 -0.1456 0.0427 -0.0802 -0.0557 67 O1 2px 0.1069 -0.1268 -0.0681 -0.0721 0.0695 0.0153 -0.0968 0.0005 -0.0554 0.0053 68 O1 2pz 0.0316 -0.0582 0.1065 0.0644 -0.0610 -0.0131 0.0058 0.0248 -0.0013 -0.0359 69 O1 2pz -0.0941 0.1619 -0.1930 -0.1033 0.1747 0.0281 -0.0067 -0.1062 0.0795 0.0492 70 O1 2pz 0.0233 -0.0700 0.0761 0.1754 -0.1152 -0.0968 -0.0611 -0.1252 0.1283 -0.0194 71 O1 3d0 0.3204 0.1083 -0.0431 0.0521 -0.0417 -0.1038 -0.0786 0.0442 0.0537 -0.0592 72 O1 3d1+ -0.0528 -0.3046 0.1546 0.4120 -0.2444 -0.0568 -0.1275 -0.0796 0.1177 -0.0312 73 O1 3d2+ -0.0438 0.1813 -0.0002 -0.0760 -0.1813 -0.2094 0.0302 -0.1138 0.0710 -0.0255 74 O23 1s -0.2134 -0.2742 -0.0049 0.0339 0.2725 -0.5220 0.0303 0.0889 -0.1081 -0.0610 75 O23 1s -0.3464 -0.3345 0.1105 0.0527 0.3328 -0.5612 0.1102 0.0810 -0.1459 0.0324 76 O23 2px 0.1373 0.0852 0.0172 -0.0444 -0.0997 0.1058 -0.0424 -0.0616 0.0533 0.0187 77 O23 2px -0.2744 -0.2303 0.0146 0.1258 0.2636 -0.1874 0.1583 0.1440 -0.1391 0.0068 78 O23 2px 0.4553 -0.0081 0.0467 0.1009 -0.0021 -0.0223 0.0894 0.0073 0.0351 -0.0073 79 O23 2py -0.0922 0.0610 -0.0062 -0.0014 -0.0523 0.1986 -0.0512 0.0063 0.0024 0.0120 80 O23 2py 0.1995 -0.2412 0.1246 0.0063 0.1903 -0.3681 0.2138 -0.0333 -0.0587 0.0550 81 O23 2py -0.1593 -0.1228 0.1506 0.0226 0.0958 -0.0289 0.1649 -0.0160 -0.0639 -0.0391 82 O23 2pz -0.0309 0.0394 0.2300 0.0903 0.0798 -0.0220 0.0235 -0.0243 0.0290 -0.0657 83 O23 2pz 0.0949 -0.1099 -0.3885 -0.1895 -0.2147 0.0468 -0.0431 0.1005 -0.1213 0.0402 84 O23 2pz -0.0818 0.1715 0.4182 -0.0890 0.1249 -0.0900 0.0796 0.1232 -0.1379 -0.1534 85 O23 3d2- -0.4233 -0.1629 -0.1212 0.0846 0.1581 -0.3303 0.0807 0.1215 -0.1021 -0.0959 86 O23 3d1- -0.2380 -0.1021 -0.5346 -0.0726 -0.2095 0.1415 0.2330 -0.0110 -0.0402 0.0865 87 O23 3d0 -0.3231 -0.0986 -0.0188 -0.0728 0.0363 -0.2155 -0.1638 -0.0442 -0.0119 -0.1371 88 O23 3d1+ 0.3020 -0.3431 -0.4163 0.2196 -0.1843 0.0998 0.1492 -0.1432 0.2368 0.1014 89 O23 3d2+ -0.7976 0.0968 0.0477 0.0033 -0.0808 0.1936 -0.0592 -0.0092 -0.1014 0.0312 90 N12 1s -0.0040 -0.0291 -0.0150 0.0170 0.0050 -0.0003 -0.0111 0.0047 0.0001 0.0030 91 N12 2px -0.0132 0.0693 0.0377 -0.0472 -0.0179 0.0117 0.0425 -0.0043 -0.0056 -0.0095 92 N12 2px -0.0679 -0.0452 0.0546 0.0067 0.0294 0.0959 0.1494 0.0092 0.0024 -0.0373 93 N12 2py 0.0315 0.1052 0.0548 -0.0581 -0.0168 0.0235 0.0775 -0.0097 0.0054 -0.0140 94 N12 2py 0.0309 0.0447 0.1322 0.0002 -0.0136 0.2045 0.3206 -0.0022 -0.0022 -0.0773 95 N12 2pz 0.0059 0.0902 0.0468 -0.0429 -0.0157 0.0390 0.1020 -0.0091 0.0064 -0.0153 96 N12 2pz -0.0174 -0.0225 0.0991 0.0352 -0.0013 0.1200 0.3124 0.0108 -0.0028 -0.0267 97 N3 1s -0.0015 0.0244 0.0001 -0.0131 -0.0030 -0.0053 -0.0139 -0.0037 0.0000 0.0025 98 N3 2px 0.0049 0.0417 0.0096 -0.0345 -0.0088 -0.0014 -0.0093 -0.0014 -0.0080 0.0006 99 N3 2px 0.0297 -0.0055 -0.0152 -0.0623 -0.0137 -0.0665 -0.0874 0.0170 -0.0374 0.0254 100 N3 2pz -0.0045 -0.1384 -0.0169 0.0875 0.0241 0.0398 0.0829 0.0078 0.0087 -0.0115 101 N3 2pz -0.0325 0.0181 0.0135 0.0764 0.0160 0.0624 0.1365 -0.0165 0.0334 -0.0038 102 N45 1s -0.0055 -0.0015 0.0097 -0.0044 0.0218 0.0159 0.0009 0.0073 -0.0045 -0.0081 103 N45 2px -0.0396 0.0142 -0.0278 0.0148 -0.0597 -0.0137 -0.0100 -0.0365 0.0268 0.0176 104 N45 2px -0.1670 -0.0311 -0.0038 0.0031 0.0449 0.1400 -0.0392 0.0216 -0.0537 0.0353 105 N45 2py 0.0547 0.0085 -0.0481 0.0234 -0.0855 -0.0237 -0.0156 -0.0360 0.0318 0.0266 106 N45 2py 0.0889 0.0161 -0.0246 0.0049 -0.0508 0.2098 -0.1068 -0.0656 0.0650 0.0954 107 N45 2pz -0.0009 -0.0146 0.0148 -0.0238 0.0668 0.0024 0.0226 0.0246 -0.0192 -0.0236 108 N45 2pz 0.1071 -0.0199 -0.0364 -0.0364 0.0014 -0.1750 0.1042 0.0394 -0.0191 -0.0853 109 N6 1s 0.0119 0.0031 0.0033 0.0064 -0.0195 0.0062 0.0007 -0.0069 0.0063 -0.0027 110 N6 2px 0.0450 0.0193 0.0091 0.0477 -0.0970 0.0128 0.0091 -0.0473 0.0466 -0.0017 111 N6 2px -0.0570 -0.0014 -0.0080 0.0235 -0.0366 -0.1222 0.0461 -0.0613 0.0635 -0.0288 112 N6 2pz 0.0132 0.0174 -0.0018 0.0243 -0.0651 0.0005 0.0103 -0.0239 0.0247 -0.0052 113 N6 2pz -0.1328 0.0022 -0.0248 0.0206 -0.0057 -0.0669 0.0647 -0.0404 0.0469 -0.0324 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0013 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2465 0.0430 -0.1531 -0.1003 -0.0058 0.0062 0.0334 0.0005 0.1365 -0.0628 2 FE1 1s -1.0981 0.1902 -0.6757 -0.4534 -0.0366 0.0348 0.1978 0.0021 0.7430 -0.3414 3 FE1 1s 1.0987 -0.1832 0.6421 0.4651 0.0842 -0.0622 -0.4006 0.0016 -1.0725 0.4714 4 FE1 1s -0.6143 0.0907 -0.3334 -0.5124 -0.1707 0.1406 1.4882 0.1594 1.4912 -0.9737 5 FE1 1s 0.2414 -0.2662 1.1988 -1.8047 -1.3022 0.4429 2.3818 -0.5749 2.2861 -0.0974 6 FE1 1s 0.0119 -0.0043 0.0783 -0.1625 0.0342 -0.0188 0.0239 -0.0023 -0.0131 -0.0541 7 FE1 2px 0.0017 0.0185 0.0026 -0.0003 0.0114 0.0063 0.0032 -0.0061 0.0026 0.0032 8 FE1 2px 0.0202 0.2235 0.0300 -0.0044 0.1486 0.0827 0.0728 -0.1040 0.0720 0.0903 9 FE1 2px -0.0305 -0.3130 -0.0433 0.0054 -0.2935 -0.1498 -0.1454 0.1845 -0.1510 -0.1559 10 FE1 2px 0.0431 0.3806 0.0530 0.0047 1.4280 0.3642 0.6403 -0.0272 0.8645 0.2985 11 FE1 2px -0.0128 -0.0322 -0.0010 0.0050 -0.1238 0.1479 0.0679 -0.1513 0.0987 0.2175 12 FE1 2pz -0.0049 0.0018 -0.0171 0.0034 0.0010 -0.0004 -0.0003 0.0009 -0.0063 0.0015 13 FE1 2pz -0.0695 0.0230 -0.2135 0.0439 0.0115 -0.0044 -0.0082 0.0212 -0.1101 0.0146 14 FE1 2pz 0.0879 -0.0343 0.3151 -0.0802 -0.0356 0.0150 0.0600 -0.0409 0.2743 -0.0532 15 FE1 2pz -0.1060 0.1153 -0.8260 0.6856 0.3935 -0.1967 -1.5846 0.0963 -1.9193 0.8064 16 FE1 2pz -0.0247 0.0476 -0.2883 0.6372 0.1334 -0.0382 -0.3331 0.1187 -0.4018 0.1574 17 FE1 3d0 -0.0029 0.0092 -0.0446 0.0294 0.0505 -0.0205 -0.1119 0.0064 -0.0970 0.0189 18 FE1 3d0 0.0082 -0.0367 0.1775 -0.1687 -0.1958 0.0851 0.5262 -0.0250 0.4567 -0.1366 19 FE1 3d0 0.0277 0.0214 0.2200 -0.0517 0.4306 -0.1432 -0.6135 0.0283 -0.3165 -0.0744 20 FE1 3d1+ 0.0045 0.0216 -0.0024 0.0013 0.2016 -0.0213 0.0483 0.0145 0.0537 0.0235 21 FE1 3d1+ -0.0176 -0.0558 -0.0001 -0.0059 -0.8072 0.1165 -0.2283 -0.1922 -0.2777 -0.0299 22 FE1 3d1+ -0.0425 -0.0179 -0.0661 -0.0256 0.2371 -0.2082 -0.0876 0.0603 -0.2029 0.1763 23 FE1 3d2+ -0.0014 0.0385 -0.0007 -0.0051 -0.1545 0.0135 -0.0124 0.0110 0.0019 0.0480 24 FE1 3d2+ 0.0110 -0.1008 0.0093 0.0185 0.6120 -0.0935 0.0767 0.0277 0.0388 -0.2211 25 FE1 3d2+ -0.0589 0.0642 -0.0505 -0.0426 -0.7350 0.7683 0.1631 -0.0768 0.3661 0.8252 26 FE1 4f0 -0.0731 0.0107 -0.0947 0.1158 -0.0179 0.0071 0.0287 0.0023 0.0089 0.0220 27 FE1 4f1+ -0.0001 0.0666 0.0180 0.0052 0.0865 -0.0091 0.0197 0.0703 0.0323 -0.0451 28 FE1 4f2+ 0.0847 0.8218 0.0849 -0.0183 -0.1417 -0.0159 -0.0327 -0.0379 -0.0557 -0.0084 29 FE1 4f3+ 0.8195 -0.0588 -0.4610 0.0458 -0.0315 0.0112 0.0428 -0.0056 0.0744 -0.0129 30 FE2 1s -0.0235 0.0170 -0.1890 -0.4033 0.0270 -0.0127 -0.1470 -0.0021 -0.0730 0.0905 31 FE2 1s -0.0990 0.0741 -0.8238 -1.7775 0.1300 -0.0636 -0.7599 -0.0081 -0.4089 0.4967 32 FE2 1s 0.0773 -0.0681 0.7648 1.6907 -0.1531 0.0786 0.9300 -0.0072 0.6671 -0.7205 33 FE2 1s 0.1067 0.0025 -0.3314 -0.8287 0.0706 -0.0577 -0.9106 0.1421 -1.5577 1.3623 34 FE2 1s -0.2073 0.2411 -1.0363 2.2954 1.1435 -0.3921 -2.0112 0.4404 -2.2274 0.2394 35 FE2 1s -0.0137 0.0065 -0.0913 0.0857 0.0020 0.0049 -0.1184 0.0121 0.0008 0.0007 36 FE2 2px 0.0047 0.0202 0.0028 -0.0006 -0.0094 -0.0105 -0.0016 -0.0027 -0.0027 -0.0008 37 FE2 2px 0.0579 0.2474 0.0350 -0.0079 -0.1196 -0.1928 -0.0191 -0.0518 -0.0318 -0.0169 38 FE2 2px -0.0751 -0.3209 -0.0449 0.0113 0.2056 0.3682 0.0409 0.0514 0.0653 0.0607 39 FE2 2px 0.0612 0.1670 0.0254 -0.0132 -0.4404 -1.7391 -0.2667 0.9511 -0.2962 -0.7568 40 FE2 2px 0.0033 -0.0136 0.0006 0.0062 -0.0112 -0.0573 -0.0759 -0.1140 -0.0778 -0.0572 41 FE2 2pz -0.0101 0.0044 -0.0193 0.0438 0.0018 -0.0007 -0.0069 -0.0002 -0.0018 0.0023 42 FE2 2pz -0.1212 0.0529 -0.2337 0.5419 0.0202 -0.0080 -0.1249 -0.0051 -0.0253 0.0450 43 FE2 2pz 0.1591 -0.0718 0.3127 -0.7666 -0.0427 0.0184 0.2525 0.0042 0.1084 -0.1264 44 FE2 2pz -0.0933 0.1083 -0.5562 1.7038 0.2199 -0.1254 -0.9134 0.1604 -1.9032 1.1805 45 FE2 2pz -0.0503 0.0529 -0.2981 0.3281 0.3031 -0.1020 -0.6449 0.0999 -0.4933 -0.0360 46 FE2 3d0 0.0079 -0.0117 0.0703 -0.0933 -0.0131 0.0068 0.0117 -0.0137 0.1100 -0.0498 47 FE2 3d0 -0.0103 0.0359 -0.2348 0.2828 0.0638 -0.0314 -0.0837 0.0627 -0.5285 0.2224 48 FE2 3d0 -0.0577 -0.0089 0.0811 0.3041 -0.1169 0.0189 -0.2313 -0.1680 0.5761 0.1480 49 FE2 3d1+ -0.0020 0.0021 -0.0003 -0.0017 0.0214 0.2499 -0.0166 -0.0558 -0.0211 -0.0029 50 FE2 3d1+ 0.0031 -0.0374 -0.0020 0.0078 -0.0458 -1.0094 0.0624 0.4004 0.1029 -0.0790 51 FE2 3d1+ -0.0375 -0.0630 -0.0496 -0.0238 -0.1832 0.4782 -0.2265 0.3676 -0.3297 -0.6655 52 FE2 3d2+ 0.0136 0.0568 0.0080 -0.0024 0.0470 0.1243 -0.0105 0.0139 -0.0075 0.0383 53 FE2 3d2+ -0.0399 -0.1717 -0.0267 0.0072 -0.1328 -0.5349 0.0435 0.0571 0.0445 -0.1938 54 FE2 3d2+ 0.0437 0.0638 0.0418 0.0120 -0.1996 0.2739 -0.2463 0.4114 -0.1911 0.3607 55 FE2 4f0 -0.2876 0.1330 -0.6516 0.1763 0.0221 -0.0077 -0.0420 -0.0039 -0.0014 -0.0105 56 FE2 4f1+ 0.0079 -0.0778 -0.0047 -0.0026 0.0020 -0.0609 -0.0013 0.0836 0.0063 -0.0525 57 FE2 4f2+ -0.0922 -0.3276 -0.0451 0.0114 -0.0401 -0.1021 -0.0082 0.0878 0.0029 -0.0224 58 FE2 4f3+ -0.1275 0.0304 0.0644 0.0488 0.0081 -0.0043 -0.0179 0.0035 -0.0489 0.0357 59 H1 1s 0.0058 0.0260 0.0015 -0.0116 -0.0405 -0.0202 -0.4892 -0.8388 0.2548 -0.4839 60 H1 1s 0.0037 -0.0950 -0.0058 -0.0328 0.1233 -0.3203 -0.2012 -0.7858 -0.0140 1.1224 61 H23 1s 0.0036 -0.0261 -0.0068 -0.0168 0.0868 -0.0150 -1.0180 0.6514 0.9120 0.4887 62 H23 1s 0.0803 0.0752 0.0507 -0.0829 -0.0632 0.2648 -0.6796 0.6687 -0.0083 -1.3074 63 O1 1s 0.0137 0.1055 -0.0333 -0.0207 -0.3332 0.6016 -0.1020 -0.0369 -0.3949 -0.2018 64 O1 1s 0.0631 0.0452 -0.0397 -0.0402 -0.4820 0.9694 -0.2102 -0.0882 -0.7341 -0.5145 65 O1 2px -0.0045 0.0301 -0.0301 -0.0274 -0.0078 0.0083 -0.1704 -0.3694 -0.0112 0.1839 66 O1 2px -0.0344 -0.0338 0.0573 0.0941 0.2423 -0.2888 0.7669 1.4801 0.0736 -0.4685 67 O1 2px 0.0290 -0.0413 0.0384 0.1174 0.3786 -0.2589 0.0051 0.3755 -0.0809 -0.4097 68 O1 2pz -0.0205 0.0330 -0.0626 0.0597 0.1234 0.1618 0.0999 -0.1266 0.2317 -0.0132 69 O1 2pz 0.0696 -0.1104 0.0787 -0.1056 -0.5513 -0.6918 -0.4850 0.4265 -0.9114 0.0559 70 O1 2pz 0.0388 0.0575 -0.0072 0.2245 0.1287 -0.6870 -0.6739 0.1117 -0.5622 -0.3353 71 O1 3d0 -0.0194 0.0095 0.0143 0.0857 -0.0644 0.0458 -0.1721 -0.3555 0.0403 -0.0878 72 O1 3d1+ 0.0255 0.0535 -0.1226 -0.0199 0.3878 0.3343 0.1587 -0.0473 0.1796 -0.0344 73 O1 3d2+ -0.0393 0.1242 -0.0555 -0.0823 -0.1354 0.2465 0.2374 0.4679 -0.1799 0.0900 74 O23 1s 0.0102 -0.0606 -0.0835 -0.0168 0.5695 -0.6747 0.4034 0.1095 -0.1464 -0.1272 75 O23 1s 0.1487 -0.0099 -0.0648 -0.0544 0.8838 -1.0978 0.6940 0.2253 -0.2139 -0.1527 76 O23 2px 0.0280 0.1015 0.0460 0.0152 0.0838 -0.1023 0.2104 -0.0785 -0.1095 -0.1162 77 O23 2px -0.0057 -0.2331 -0.0871 -0.0639 -0.1140 0.1518 -0.7717 0.3529 0.4284 0.2824 78 O23 2px -0.0251 -0.0431 -0.0543 -0.1424 -0.2252 0.4131 -0.0884 0.3753 -0.1255 0.0038 79 O23 2py -0.0012 -0.0398 0.0459 0.0481 -0.1256 0.1070 0.2755 -0.3223 -0.1253 0.3950 80 O23 2py 0.1178 0.0986 -0.0631 -0.1499 0.5922 -0.5645 -1.0926 1.2550 0.6420 -1.2452 81 O23 2py -0.0226 -0.0298 -0.0578 -0.1845 0.4493 -0.5041 0.0207 0.0943 0.0892 -0.6038 82 O23 2pz -0.0620 -0.0084 -0.1490 0.1169 -0.1907 -0.1249 0.0038 0.0865 0.2235 -0.1295 83 O23 2pz 0.2058 0.0684 0.2347 -0.1973 0.8163 0.5518 -0.1968 -0.2965 -0.8678 0.6515 84 O23 2pz -0.1039 0.0519 -0.1876 0.3727 0.7347 0.4109 -0.8000 0.1317 -0.5091 0.3504 85 O23 3d2- -0.1420 -0.2252 -0.1598 -0.1230 0.0378 -0.1122 0.5212 -0.3746 -0.4204 -0.1033 86 O23 3d1- 0.0160 0.0396 0.2435 0.0469 0.5043 0.3409 -0.1172 -0.0522 -0.1529 0.2123 87 O23 3d0 -0.0400 0.0023 0.0360 0.1757 0.0612 -0.0528 -0.2938 0.2798 0.3371 0.1421 88 O23 3d1+ 0.0071 -0.0329 0.1194 0.0175 0.0080 0.0165 -0.1106 0.0098 -0.1313 0.0853 89 O23 3d2+ 0.0233 -0.2082 0.0551 0.0768 -0.1355 0.2498 -0.3589 0.0921 0.1431 0.0949 90 N12 1s -0.0055 -0.0094 0.0053 -0.0086 -0.0221 0.0182 0.0173 0.0000 0.0026 0.0125 91 N12 2px -0.0189 0.0351 -0.0295 0.0058 0.0475 0.0248 0.1562 -0.0136 0.2475 0.1643 92 N12 2px -0.0755 -0.0130 -0.0845 0.0224 0.0499 -0.1174 -0.1327 0.0500 -0.1324 -0.1349 93 N12 2py -0.0347 0.0416 -0.0551 0.0108 0.0366 -0.0327 0.1007 -0.0081 0.0901 -0.1748 94 N12 2py -0.1668 0.0881 -0.1854 0.0058 0.0801 0.1315 -0.1200 0.0484 -0.0893 0.1776 95 N12 2pz -0.0299 0.0314 -0.0497 0.0076 0.0496 -0.0337 -0.2045 -0.0395 -0.2347 0.1031 96 N12 2pz -0.1133 0.0514 -0.1623 -0.0354 0.0293 0.0734 0.0738 0.0299 0.0087 -0.0844 97 N3 1s 0.0008 0.0068 0.0075 -0.0041 0.0048 -0.0107 0.0254 -0.0078 0.0144 0.0013 98 N3 2px 0.0080 0.0217 0.0160 -0.0034 0.1295 -0.0593 -0.0746 0.0713 -0.1004 -0.1596 99 N3 2px 0.0565 0.0089 0.0714 -0.0269 -0.0510 0.0892 0.0838 0.0442 0.1336 -0.0466 100 N3 2pz -0.0381 -0.0397 -0.0534 0.0066 -0.0766 0.0305 -0.0529 0.0604 -0.0144 -0.0520 101 N3 2pz -0.0786 -0.0119 -0.0870 -0.0299 -0.0869 -0.0660 0.0923 -0.0133 0.0079 -0.0447 102 N45 1s -0.0038 -0.0069 -0.0077 -0.0100 -0.0118 0.0167 -0.0051 0.0064 -0.0078 0.0181 103 N45 2px 0.0106 0.0211 0.0093 -0.0380 -0.0037 -0.1022 -0.0177 0.1296 -0.0711 0.0717 104 N45 2px -0.0078 -0.0506 0.0186 -0.2987 0.0182 0.1968 -0.0138 -0.0018 0.0824 -0.2224 105 N45 2py 0.0163 0.0322 0.0148 -0.0669 0.0150 -0.0426 0.0246 -0.0721 -0.0690 -0.0178 106 N45 2py 0.0370 0.0256 0.0843 -0.5048 -0.1179 -0.0533 -0.0412 0.1098 0.2639 0.1005 107 N45 2pz -0.0129 -0.0217 -0.0104 0.0704 -0.0056 0.0322 -0.0116 0.1105 -0.1633 0.0033 108 N45 2pz -0.0367 0.0007 0.0650 0.5070 0.1053 -0.0079 -0.0217 -0.1271 0.2644 0.0922 109 N6 1s 0.0011 0.0079 -0.0025 -0.0035 0.0130 -0.0130 0.0042 -0.0057 -0.0041 -0.0099 110 N6 2px 0.0041 0.0423 -0.0011 0.0378 0.0082 -0.0761 0.0132 -0.0134 0.0620 -0.1002 111 N6 2px 0.0025 0.0372 -0.0196 0.2922 0.0044 0.0087 -0.0721 0.1888 -0.2086 -0.0414 112 N6 2pz 0.0016 0.0257 -0.0015 0.0344 0.0056 -0.0347 0.0223 -0.0908 -0.0530 0.1557 113 N6 2pz -0.0257 0.0138 0.0193 0.2287 -0.1303 -0.0054 -0.0552 0.0511 0.0676 -0.0267 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0337 -0.0191 0.0667 0.1672 -0.0139 -0.0353 0.0217 -0.0582 -0.1391 -0.0103 2 FE1 1s 0.1840 -0.1028 0.3775 0.9266 -0.0820 -0.2133 0.1274 -0.3500 -0.8510 -0.0624 3 FE1 1s -0.2600 0.1296 -0.5947 -1.2468 0.1272 0.3777 -0.1834 0.5391 1.2914 0.1021 4 FE1 1s 0.3437 -0.3598 1.4366 3.1929 -0.4213 -1.1342 0.7298 -1.5367 -4.5581 -0.1945 5 FE1 1s 0.9810 0.4191 -0.0949 2.3653 2.0592 -0.1543 -1.6252 1.0193 -0.2298 -0.1118 6 FE1 1s 0.0991 0.0129 -0.0896 0.5214 0.1162 -0.1490 -0.0642 -0.0480 -0.1073 0.0108 7 FE1 2px -0.0005 -0.0012 -0.0002 0.0001 -0.0013 0.0002 0.0032 0.0004 0.0006 -0.0049 8 FE1 2px -0.0181 0.0454 0.0082 -0.0063 0.0246 0.0338 0.0245 -0.0003 0.0069 0.1089 9 FE1 2px 0.0764 -0.0700 0.0054 0.0124 -0.0435 -0.0674 -0.0504 -0.0200 -0.0148 -0.2050 10 FE1 2px -1.1169 -0.0783 -0.5052 -0.0182 -0.1938 0.2292 -0.2450 0.3684 0.0189 1.0039 11 FE1 2px 0.0760 0.1578 0.0715 -0.0423 0.0454 0.0980 -0.2612 -0.0155 -0.0283 0.4949 12 FE1 2pz -0.0019 0.0001 -0.0008 -0.0033 0.0000 0.0011 -0.0006 -0.0001 -0.0034 -0.0007 13 FE1 2pz -0.0378 -0.0089 -0.0131 -0.1245 -0.0413 -0.0240 0.0195 0.0272 0.0397 0.0090 14 FE1 2pz 0.0911 0.0145 0.0600 0.2696 0.0719 -0.0016 -0.0332 -0.0760 -0.1161 -0.0239 15 FE1 2pz -0.9488 -0.0470 -0.5356 -1.9763 -0.1459 0.9722 -0.0237 0.6969 1.4173 0.1525 16 FE1 2pz -0.4960 -0.1524 0.4416 -0.8300 -0.4958 0.4366 0.3801 -0.2147 -0.0549 0.0059 17 FE1 3d0 -0.0137 -0.0013 -0.0597 -0.0097 -0.0033 0.0103 0.0053 -0.0010 -0.0010 0.0045 18 FE1 3d0 0.1359 0.0145 0.1845 0.1247 0.0097 -0.0738 -0.0121 -0.0108 -0.0257 -0.0121 19 FE1 3d0 0.3016 0.0568 -0.3479 0.8414 0.1184 -0.7282 -0.0380 -0.3275 -0.1535 -0.0878 20 FE1 3d1+ -0.0753 0.0268 -0.0395 -0.0094 0.0765 -0.0029 -0.0451 0.0254 -0.0184 -0.0350 21 FE1 3d1+ 0.4313 -0.1073 0.2046 0.0437 -0.2832 0.0079 0.2973 -0.1153 0.0776 0.1935 22 FE1 3d1+ 0.3159 0.2540 -0.0154 -0.0740 1.1006 -0.2318 -0.2822 -0.5322 -0.1276 -0.5210 23 FE1 3d2+ -0.0224 -0.0082 -0.0460 0.0070 0.0379 -0.0154 0.0506 -0.0031 -0.0042 0.0275 24 FE1 3d2+ -0.0089 0.0373 0.1386 -0.0328 -0.1702 0.0614 -0.2543 0.0329 0.0127 -0.1481 25 FE1 3d2+ -0.6061 -0.0190 -0.6443 0.0683 0.7994 -0.0922 0.3610 -0.0585 -0.0428 0.1451 26 FE1 4f0 -0.0500 -0.0103 0.0834 -0.0413 -0.0130 0.0177 0.0081 -0.0148 -0.0436 -0.0066 27 FE1 4f1+ -0.0642 0.0004 -0.0131 -0.0021 -0.0222 0.0098 -0.0086 0.0162 0.0059 0.0106 28 FE1 4f2+ 0.0988 -0.0164 0.0512 -0.0042 0.0106 -0.0016 -0.0033 -0.0037 -0.0052 0.0192 29 FE1 4f3+ 0.0097 0.0004 0.0413 0.0031 -0.0023 -0.0141 -0.0021 -0.0120 -0.0080 -0.0063 30 FE2 1s -0.1410 -0.0201 0.1156 -0.1657 -0.0284 0.0793 0.0174 -0.0148 -0.1172 -0.0109 31 FE2 1s -0.7781 -0.1129 0.6487 -0.9256 -0.1581 0.4356 0.1001 -0.0891 -0.7215 -0.0676 32 FE2 1s 1.1429 0.1733 -0.9891 1.3009 0.2138 -0.5238 -0.1406 0.1337 1.0667 0.1036 33 FE2 1s -2.4449 -0.4202 2.2687 -3.1180 -0.8562 1.0995 0.6693 -0.6250 -3.8889 -0.1660 34 FE2 1s -0.5810 -0.1409 -0.4556 -2.6006 -1.4344 -0.2239 0.9232 -0.2476 3.5128 0.1438 35 FE2 1s -0.0480 -0.0213 -0.0164 -0.5070 -0.1496 0.1475 0.1037 0.0645 0.1180 -0.0005 36 FE2 2px 0.0037 0.0010 0.0020 -0.0002 0.0022 0.0000 0.0023 0.0029 -0.0009 0.0082 37 FE2 2px 0.0237 0.0337 0.0067 -0.0015 0.0328 -0.0145 0.0681 -0.0922 0.0205 -0.1542 38 FE2 2px -0.0520 -0.0923 -0.0304 0.0084 -0.0907 0.0258 -0.1400 0.1682 -0.0364 0.3068 39 FE2 2px 0.1527 0.8309 0.2799 -0.0942 0.5393 -0.1305 0.1225 -0.5922 0.0529 -1.3223 40 FE2 2px -0.0192 -0.0616 -0.0962 0.0216 -0.1866 -0.0844 -0.0318 -0.4427 0.1149 -0.7497 41 FE2 2pz -0.0031 -0.0004 0.0018 -0.0032 -0.0001 -0.0004 -0.0002 0.0008 0.0018 0.0000 42 FE2 2pz -0.0625 -0.0079 0.0282 -0.1078 -0.0107 0.0905 0.0026 0.0011 0.0080 -0.0065 43 FE2 2pz 0.1858 0.0272 -0.1199 0.2603 0.0255 -0.1538 -0.0082 -0.0015 0.0058 0.0185 44 FE2 2pz -1.9039 -0.3101 1.3474 -2.2687 -0.3824 0.3952 0.2289 0.0544 -0.4763 -0.0589 45 FE2 2pz -0.0015 -0.0306 -0.4121 -1.1558 -0.4428 -0.1234 0.2900 0.1170 0.9755 0.0617 46 FE2 3d0 0.0825 0.0175 -0.0691 -0.0053 -0.0088 0.0145 0.0014 -0.0066 -0.0172 -0.0012 47 FE2 3d0 -0.3575 -0.0716 0.2467 -0.0640 0.0227 -0.0395 0.0060 0.0492 0.0716 0.0067 48 FE2 3d0 -0.0455 0.1331 -0.0270 -1.6807 -0.2659 0.2979 -0.0797 -0.0255 -0.0039 0.0407 49 FE2 3d1+ 0.0200 -0.0507 -0.0052 -0.0089 0.0377 -0.0047 0.0193 -0.0368 0.0060 -0.0360 50 FE2 3d1+ -0.1411 0.2536 0.0119 0.0201 -0.1286 0.0187 -0.1839 0.1560 -0.0438 0.2074 51 FE2 3d1+ 0.1476 0.0455 0.1231 -0.2162 1.4376 -0.1266 0.4223 -0.0990 -0.0860 -1.1314 52 FE2 3d2+ 0.0338 0.0716 0.0258 0.0183 -0.0557 0.0031 0.0359 0.0160 0.0083 -0.0095 53 FE2 3d2+ -0.1656 -0.2219 -0.0992 -0.0776 0.2375 -0.0114 -0.1910 -0.0239 -0.0483 0.0452 54 FE2 3d2+ 0.5546 1.1440 0.4183 0.2101 -0.7156 0.0279 0.4979 -0.3324 0.1626 0.1815 55 FE2 4f0 0.0323 0.0111 -0.0717 -0.0479 -0.0078 0.0125 -0.0013 0.0140 0.0431 0.0065 56 FE2 4f1+ -0.0299 0.0204 -0.0016 -0.0102 0.0360 0.0003 -0.0107 -0.0015 -0.0026 -0.0095 57 FE2 4f2+ -0.0078 0.0842 0.0122 -0.0018 0.0251 0.0003 0.0052 -0.0035 -0.0030 -0.0030 58 FE2 4f3+ -0.0565 -0.0108 0.0574 -0.0131 0.0061 -0.0066 -0.0045 0.0005 0.0038 -0.0032 59 H1 1s -0.3504 0.4172 0.2519 0.0948 0.1819 -0.2533 0.2200 0.1192 0.1753 0.1144 60 H1 1s 1.2614 -0.5758 -0.4382 0.3864 0.2989 1.2564 0.3966 -0.0738 0.8433 -0.3181 61 H23 1s 0.1512 -0.5470 0.3423 0.1548 0.0176 -0.5574 -0.2914 0.1279 0.3241 -0.0621 62 H23 1s -0.4920 0.7854 -1.4979 0.7752 0.2565 2.3974 -0.8862 0.6535 1.3576 0.2912 63 O1 1s 0.3877 -0.1258 -0.4659 -0.1205 -0.4487 -0.3770 -0.3811 -0.1005 -0.0102 0.2895 64 O1 1s 0.6798 -0.2494 -0.9109 -0.1796 -0.9183 -0.7650 -0.9392 -0.1441 -0.0037 0.6957 65 O1 2px 0.3368 -0.1091 -0.0938 0.1248 0.0780 0.2483 0.1781 -0.0070 0.1512 0.0031 66 O1 2px -1.2019 0.2239 0.4874 -0.5034 -0.2557 -0.7921 -0.6445 -0.0401 -0.8836 -0.0923 67 O1 2px -0.3031 -0.3714 0.4139 -0.1227 -0.2603 -0.1023 -0.0858 -0.0847 -1.5002 0.2136 68 O1 2pz -0.1041 -0.1285 -0.1539 -0.0909 -0.1519 0.0133 0.0021 -0.0240 0.0376 -0.2132 69 O1 2pz 0.2568 0.3901 0.5112 0.0359 0.4647 0.0034 0.0360 0.0461 -0.0855 0.5564 70 O1 2pz -0.0256 -0.0423 -0.1510 -0.3330 -1.4755 -0.1660 0.3776 -0.6250 0.6446 -1.9854 71 O1 3d0 -0.0076 0.0032 0.1223 0.0179 0.0610 -0.0433 0.0718 0.0879 0.1079 -0.0008 72 O1 3d1+ 0.0900 0.0308 -0.0181 0.2294 0.0469 -0.0509 -0.0441 0.0152 -0.0471 0.1050 73 O1 3d2+ 0.1671 -0.1704 -0.1670 -0.0633 -0.0659 0.0154 -0.0494 0.0328 0.0702 -0.0238 74 O23 1s 0.3587 0.3670 -0.8768 -0.3681 0.1863 -0.5365 0.5278 0.1181 0.0595 -0.0681 75 O23 1s 0.7610 0.6854 -1.6782 -0.6054 0.4508 -1.0617 1.2247 0.2841 0.2381 -0.2180 76 O23 2px 0.0556 -0.3451 0.2953 -0.1706 0.1492 -0.2010 0.2453 0.3005 -0.1651 -0.0283 77 O23 2px 0.0168 0.8583 -1.0911 0.5833 -0.3097 0.6802 -0.8325 -0.6883 0.8809 0.1711 78 O23 2px 0.3998 -0.2987 -0.2990 0.1747 0.4984 0.0243 0.2969 1.7528 1.1026 0.6858 79 O23 2py 0.0842 0.0312 0.3347 -0.1659 -0.1361 -0.4288 0.1466 -0.3455 -0.1694 -0.0139 80 O23 2py -0.1453 -0.0238 -1.4749 0.6464 0.5367 1.3975 -0.6770 1.3363 1.1692 0.0386 81 O23 2py 0.1611 0.0250 -0.6525 0.0346 0.2199 0.1547 -1.0545 0.2414 2.4349 -0.0406 82 O23 2pz 0.3315 0.2032 0.0726 -0.2347 0.0196 0.0456 0.0346 -0.0409 -0.0221 0.2071 83 O23 2pz -1.2746 -0.6236 -0.1901 0.2279 -0.1099 0.0403 -0.1505 0.2798 0.1109 -0.5431 84 O23 2pz 0.0812 0.1447 -0.2811 -1.1217 0.4633 -0.0380 0.3149 -0.0758 0.3895 1.9163 85 O23 3d2- 0.1128 0.1467 -0.2224 -0.0883 -0.0183 0.0366 -0.0047 -0.0008 0.1174 0.0846 86 O23 3d1- -0.1938 0.0379 0.0748 -0.4112 -0.0940 0.1634 -0.0299 0.0941 0.0588 0.1221 87 O23 3d0 -0.0857 -0.0320 0.1110 0.0332 0.0529 -0.0919 -0.1544 0.0032 0.2281 -0.0061 88 O23 3d1+ -0.1131 -0.0173 0.0106 -0.2523 0.1063 0.0640 -0.0047 0.0302 0.0155 -0.0028 89 O23 3d2+ 0.1046 -0.2806 0.1714 0.0614 -0.0721 -0.0367 -0.0833 -0.0030 -0.0816 0.0655 90 N12 1s 0.0085 0.0049 0.0006 0.0186 0.0135 -0.0029 -0.0098 0.0057 0.0396 -0.0240 91 N12 2px -0.2986 -0.0143 -0.1191 0.0041 0.1289 0.0517 0.4513 0.0794 0.0353 0.2364 92 N12 2px -0.0518 -0.1712 0.0573 0.1520 -0.3025 0.0049 0.5109 0.2117 -0.0876 0.5114 93 N12 2py 0.1507 -0.0398 0.3844 -0.0820 -0.1680 0.2080 -0.2342 -0.1089 0.1788 -0.1362 94 N12 2py -0.2375 -0.0604 -0.1080 0.2299 0.1134 -0.0738 0.0510 -0.3795 -0.0951 -0.1933 95 N12 2pz 0.0742 0.0909 -0.2447 -0.0074 0.1776 -0.2171 -0.1821 0.0943 -0.1850 -0.0323 96 N12 2pz -0.0023 0.0017 -0.1830 -0.1191 -0.2726 -0.0633 0.1497 0.2176 -0.1170 0.0465 97 N3 1s -0.0096 0.0078 0.0060 0.0018 0.0228 0.0100 -0.0223 0.0171 0.0135 0.0169 98 N3 2px -0.0125 -0.1127 -0.0519 0.0548 -0.2852 -0.0415 0.3178 -0.2037 0.1638 0.1642 99 N3 2px -0.0845 -0.1432 -0.1549 -0.0711 -0.1321 0.0183 0.3278 -0.1089 0.2121 0.1551 100 N3 2pz -0.0623 -0.0751 -0.0399 0.0191 -0.1545 -0.0044 0.2102 -0.0444 0.1000 0.0907 101 N3 2pz 0.0979 0.0353 0.0228 -0.0912 0.0826 -0.0158 -0.0213 -0.2796 -0.0157 -0.0079 102 N45 1s 0.0015 0.0118 0.0004 -0.0269 -0.0028 0.0143 -0.0021 -0.0056 0.0629 0.0324 103 N45 2px 0.0362 0.3193 0.2229 0.1204 0.0561 0.0442 0.3391 0.1869 0.1372 -0.2649 104 N45 2px 0.0207 -0.0804 0.0744 -0.2642 0.4081 0.0930 0.3251 0.2169 -0.1133 -0.6984 105 N45 2py -0.1961 -0.3144 0.0684 0.0833 0.1781 0.0101 -0.2288 -0.3729 0.1756 0.2525 106 N45 2py 0.1805 0.3815 0.1697 -0.3312 -0.2218 0.2070 -0.0011 -0.5206 -0.1025 0.3709 107 N45 2pz -0.1478 -0.0263 0.2524 0.0448 0.3233 0.0743 0.0801 -0.3259 0.2234 0.0500 108 N45 2pz -0.0044 0.0049 0.0747 -0.2613 -0.2898 0.1312 -0.1275 -0.3903 0.3788 0.2230 109 N6 1s -0.0076 -0.0072 -0.0007 -0.0151 0.0040 0.0064 -0.0052 0.0002 0.0301 -0.0260 110 N6 2px 0.0594 -0.0668 -0.0983 -0.1453 0.1302 0.0038 0.0235 -0.1773 -0.0632 0.0394 111 N6 2px 0.1296 0.2160 0.1079 0.1733 0.1338 -0.0749 0.1991 -0.1791 0.1740 -0.0628 112 N6 2pz -0.1239 -0.0307 0.0600 0.1314 -0.2741 0.0071 -0.1361 0.2550 0.0326 0.0108 113 N6 2pz -0.0160 0.0729 0.0425 -0.1106 0.1206 0.0111 0.0629 0.2005 0.0801 -0.1515 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1086 0.0255 -0.0271 0.0496 0.0092 0.0051 0.0497 -0.0265 0.0087 0.0043 2 FE1 1s -0.6799 0.1614 -0.1705 0.3162 0.0649 0.0325 0.3621 -0.2351 0.0588 -0.0668 3 FE1 1s 1.1357 -0.2927 0.3225 -0.5649 -0.0832 -0.0665 -0.5764 0.3488 -0.1657 0.0940 4 FE1 1s -1.8753 0.1134 0.2495 0.0249 -0.0572 -0.3473 0.5034 -1.6827 1.3737 0.4380 5 FE1 1s 4.1037 -0.0425 -0.8023 1.5956 -2.6769 3.1273 -5.8336 15.8240 -0.4370 0.8220 6 FE1 1s -0.1068 0.0221 0.0486 0.0040 -0.1509 0.1855 -0.1215 0.7814 0.7672 -0.3801 7 FE1 2px -0.0013 0.0007 -0.0069 -0.0062 0.0063 -0.0005 -0.0026 0.0037 -0.0018 -0.0012 8 FE1 2px 0.0300 -0.0173 0.1785 0.1394 -0.0463 0.0138 0.0197 -0.0122 0.0079 0.0011 9 FE1 2px -0.0612 0.0428 -0.4101 -0.3156 0.0965 -0.0264 -0.0544 0.0257 -0.0228 -0.0041 10 FE1 2px 0.1524 -0.7017 1.8117 1.5158 -0.4277 0.4206 0.3281 -0.1922 0.1972 -0.0904 11 FE1 2px 0.1507 -0.0638 0.5550 0.3800 -0.0018 0.5906 0.0070 -0.1727 0.0890 0.0114 12 FE1 2pz -0.0010 0.0010 -0.0012 0.0014 -0.0050 0.0036 -0.0064 0.0231 0.0253 0.0609 13 FE1 2pz 0.1019 -0.0502 0.0668 -0.0892 0.0414 -0.0344 0.0175 -0.1020 -0.0737 -0.0436 14 FE1 2pz -0.2854 0.1332 -0.1798 0.2474 -0.0906 0.0904 -0.0041 0.2613 0.2167 0.1505 15 FE1 2pz 2.1687 -0.6278 0.5660 -0.8189 0.6601 -0.3231 0.0770 -1.4802 -2.9753 -0.8712 16 FE1 2pz -0.4365 -0.0928 0.2440 -0.5099 0.6001 -0.8473 0.8195 -3.9910 -1.0138 1.2234 17 FE1 3d0 -0.0049 -0.0004 -0.0024 0.0097 0.0089 0.0139 0.0716 0.0037 0.0282 0.0056 18 FE1 3d0 -0.0402 0.0019 0.0565 -0.0685 -0.0780 -0.0781 -0.4322 0.0078 -0.0939 -0.0477 19 FE1 3d0 -1.5505 0.3469 -0.5639 0.3546 0.3217 0.4408 3.4606 -0.2669 3.3002 0.7316 20 FE1 3d1+ -0.0038 -0.0054 -0.0133 -0.0131 -0.0345 -0.0186 0.0094 -0.0075 -0.0048 0.0002 21 FE1 3d1+ 0.0138 0.0529 0.0565 0.0381 0.2216 0.0574 -0.0217 0.0491 0.0277 -0.0138 22 FE1 3d1+ 0.1399 0.7155 -1.7632 -1.1881 -1.8755 -0.0888 -0.0959 -0.4032 -0.2455 -0.1818 23 FE1 3d2+ -0.0020 0.0034 -0.0284 -0.0085 -0.0686 -0.0283 0.0155 -0.0052 -0.0058 -0.0028 24 FE1 3d2+ -0.0102 -0.0302 0.1414 0.0487 0.3850 0.1777 -0.1129 0.0263 0.0307 0.0301 25 FE1 3d2+ 0.2875 -0.0090 0.0656 0.2517 -2.5317 -0.8980 0.8432 -0.2919 -0.1574 -0.2532 26 FE1 4f0 -0.0270 0.0173 -0.0305 0.0441 0.0003 -0.0045 -0.0186 -0.0122 -0.0219 0.0150 27 FE1 4f1+ 0.0044 -0.0084 0.0437 0.0314 0.0065 -0.0053 0.0108 0.0035 0.0037 -0.0054 28 FE1 4f2+ -0.0056 0.0038 -0.0594 -0.0404 0.0025 0.0037 -0.0130 -0.0019 -0.0041 -0.0006 29 FE1 4f3+ -0.0598 0.0267 -0.0398 0.0530 -0.0024 0.0112 0.0185 0.0220 0.0139 0.0036 30 FE2 1s 0.0385 0.0075 -0.0406 0.0522 -0.0008 0.0147 0.0059 0.0384 -0.0199 0.0084 31 FE2 1s 0.2434 0.0473 -0.2592 0.3350 -0.0117 0.1056 0.0314 0.3463 -0.1681 -0.0568 32 FE2 1s -0.3967 -0.0931 0.4725 -0.6249 -0.0147 -0.1740 -0.0963 -0.5357 0.3494 0.0772 33 FE2 1s 1.2985 -0.2482 0.0105 0.1596 -0.3197 -0.0439 -1.3756 0.6991 -1.3980 0.2704 34 FE2 1s -4.3303 0.4550 -0.0610 -0.6327 2.9088 -2.8904 6.3581 -15.5816 0.5015 0.8170 35 FE2 1s 0.1499 -0.0373 -0.0261 -0.0180 0.1634 -0.1896 0.1339 -0.7057 -0.7704 -0.4161 36 FE2 2px -0.0012 -0.0077 0.0006 0.0034 -0.0034 0.0087 0.0007 -0.0028 0.0015 -0.0004 37 FE2 2px 0.0298 0.1679 -0.0017 -0.0514 0.0354 -0.0441 -0.0082 0.0104 -0.0039 -0.0009 38 FE2 2px -0.0647 -0.3869 -0.0053 0.1128 -0.0840 0.0979 0.0181 -0.0272 0.0117 0.0003 39 FE2 2px 0.1953 1.8227 -0.4554 -0.8711 0.5387 -0.2721 -0.2885 0.1448 -0.1095 -0.0019 40 FE2 2px 0.0308 0.3625 -0.0818 -0.1944 0.4631 0.1893 -0.2186 0.0450 0.0163 0.0514 41 FE2 2pz 0.0000 -0.0003 0.0020 -0.0024 -0.0042 0.0023 -0.0081 0.0279 0.0370 -0.0633 42 FE2 2pz 0.0212 0.0198 -0.0702 0.0853 0.0408 -0.0050 0.0618 -0.0837 -0.0909 0.0382 43 FE2 2pz -0.0606 -0.0566 0.1981 -0.2498 -0.1029 0.0001 -0.1716 0.1954 0.2649 -0.1432 44 FE2 2pz 1.3231 0.0350 -0.7930 1.1244 0.6420 -0.1683 0.3110 -1.6031 -2.9414 0.8115 45 FE2 2pz -0.4976 0.0775 -0.2394 0.1671 0.8082 -0.6108 1.6204 -3.3125 -1.2281 -1.3232 46 FE2 3d0 -0.0218 0.0103 -0.0109 0.0123 -0.0061 0.0219 0.0174 0.0403 -0.0492 0.0022 47 FE2 3d0 0.2053 -0.0748 0.0602 -0.0731 0.0493 -0.1346 -0.1051 -0.2670 0.2295 -0.0233 48 FE2 3d0 0.1220 0.3129 -0.5730 0.8779 -0.0351 1.0881 0.4554 2.1168 -4.3291 0.3139 49 FE2 3d1+ 0.0049 0.0122 0.0027 -0.0025 -0.0136 0.0324 -0.0045 -0.0092 -0.0028 -0.0034 50 FE2 3d1+ -0.0219 -0.0183 -0.0336 -0.0131 0.1010 -0.1437 0.0044 0.0432 0.0137 0.0222 51 FE2 3d1+ 0.3669 1.8399 -0.1583 -0.5717 -0.8749 1.1257 -0.2154 -0.4749 -0.0352 -0.1110 52 FE2 3d2+ -0.0112 -0.0264 -0.0157 -0.0047 0.0181 -0.0714 0.0113 0.0265 -0.0066 0.0034 53 FE2 3d2+ 0.0558 0.1491 0.0659 0.0116 -0.0968 0.4115 -0.0711 -0.1500 0.0363 -0.0162 54 FE2 3d2+ -0.1733 0.0196 -0.1899 -0.2064 1.0874 -2.5462 0.3554 0.8944 -0.1778 0.1425 55 FE2 4f0 0.0128 -0.0129 0.0307 -0.0426 -0.0009 -0.0001 -0.0005 0.0001 -0.0238 -0.0122 56 FE2 4f1+ 0.0042 0.0317 0.0020 -0.0075 -0.0032 -0.0040 0.0007 -0.0008 -0.0022 -0.0017 57 FE2 4f2+ 0.0120 0.0571 0.0152 -0.0056 0.0104 -0.0040 -0.0003 0.0026 -0.0001 0.0016 58 FE2 4f3+ 0.0064 0.0149 -0.0434 0.0581 0.0137 0.0075 0.0282 -0.0016 -0.0174 0.0041 59 H1 1s 0.1618 -0.0024 0.1704 -0.0669 -0.1425 -0.4066 -0.1196 -0.0507 0.0321 -0.0316 60 H1 1s 0.0915 0.1844 0.1982 0.0670 0.2552 0.2817 -0.1297 0.0135 0.0668 -0.3289 61 H23 1s 0.2751 -0.2020 0.1360 -0.2794 0.0854 0.0959 -0.6115 -0.2696 0.1681 0.0985 62 H23 1s -0.0969 -0.0451 -0.3465 -0.1162 -0.0646 -0.2657 0.0864 0.1911 -0.1091 -1.2549 63 O1 1s 0.0472 -0.7573 -0.2326 -0.9713 -0.0733 0.3831 -0.1133 -0.0289 -0.0531 0.1134 64 O1 1s 0.1365 -1.8004 -0.6233 -2.2425 -0.2186 0.7514 -0.4757 -0.1778 -0.0825 0.2296 65 O1 2px 0.0840 -0.0313 0.1157 -0.1248 -0.0352 -0.1022 -0.0740 -0.0230 0.0065 -0.0393 66 O1 2px -0.4652 0.3092 -0.5116 0.7982 0.1895 0.5232 0.4684 0.1441 -0.0678 0.2560 67 O1 2px -0.3000 -0.3218 -0.3037 -0.3254 -0.1981 0.2150 0.1305 -0.0663 -0.1728 0.6805 68 O1 2pz -0.2037 -0.1258 0.0890 0.0365 -0.0246 -0.0397 0.0126 -0.0311 0.0626 -0.0061 69 O1 2pz 0.8142 0.5601 -0.4595 -0.2804 0.1561 0.1050 -0.0795 0.1553 -0.2929 0.0292 70 O1 2pz -2.2850 -0.2490 -0.0496 -0.7909 2.2263 -1.8488 1.3961 -2.4347 2.7672 0.2819 71 O1 3d0 -0.0257 0.0213 -0.0589 0.0717 0.0421 0.0543 0.0023 0.0127 0.0008 -0.0047 72 O1 3d1+ -0.0676 -0.0483 0.0702 0.0693 -0.0390 0.0419 0.0160 0.0307 0.0471 0.0013 73 O1 3d2+ -0.0132 0.0090 0.0141 -0.0032 0.0550 0.0991 0.0057 0.0122 0.0060 -0.0285 74 O23 1s 0.5446 0.1037 1.6619 -1.0272 -0.1349 -0.2748 0.3525 0.1897 -0.1021 0.2587 75 O23 1s 1.3655 0.2769 3.8857 -2.2795 -0.2636 -0.7765 0.4085 0.2272 -0.0920 0.6281 76 O23 2px -0.1150 0.0976 -0.0133 0.1652 0.0085 -0.0656 0.1369 0.0711 -0.0189 0.0531 77 O23 2px 0.5533 -0.5037 0.2217 -0.9111 -0.1399 -0.0363 -0.6607 -0.3086 0.1101 -0.3305 78 O23 2px -0.3288 -0.7289 -1.2974 -0.3379 -1.2365 -2.9913 0.6562 0.6107 -0.2905 -0.9440 79 O23 2py -0.0766 0.0629 -0.1832 0.2380 -0.0039 0.0515 0.1654 0.0446 -0.0305 0.0310 80 O23 2py 0.6475 -0.2992 1.2105 -1.3087 0.0887 -0.1570 -1.0151 -0.3331 0.2227 -0.3188 81 O23 2py 0.3614 0.2130 -0.0443 0.3178 0.8562 1.6916 -0.9985 -0.3488 0.3330 -1.7871 82 O23 2pz -0.3355 0.2032 -0.0116 -0.1425 -0.0261 -0.0010 -0.0287 -0.1053 0.1125 -0.0177 83 O23 2pz 1.3797 -0.8954 0.1743 0.6157 0.0771 0.0280 0.1502 0.4190 -0.5080 0.0737 84 O23 2pz -3.4393 0.8004 0.6036 -0.7019 -1.0960 -0.2133 3.4261 -7.1733 5.6941 -0.0994 85 O23 3d2- -0.0322 -0.1035 -0.1434 -0.0646 -0.0818 -0.1220 0.0766 0.0423 -0.0228 -0.0652 86 O23 3d1- 0.1058 -0.1234 0.0837 0.0758 0.0985 -0.0470 -0.0068 -0.0533 -0.0706 0.0084 87 O23 3d0 -0.0105 0.0566 -0.1200 0.1540 -0.0091 -0.0377 0.0381 0.0290 -0.0077 -0.0216 88 O23 3d1+ 0.1013 0.0562 -0.0390 -0.0351 -0.1686 0.0774 0.0129 -0.1098 -0.0497 -0.0179 89 O23 3d2+ -0.0491 -0.1777 -0.2206 -0.0925 -0.0645 -0.0859 -0.0233 -0.0054 -0.0180 0.0289 90 N12 1s 0.0050 0.0258 -0.0624 0.0039 -0.0224 0.0426 -0.0687 0.1947 0.0798 0.5859 91 N12 2px 0.0912 0.0591 -0.4145 -0.4399 0.4434 0.2266 -0.0187 0.0499 0.0305 -0.0048 92 N12 2px -0.2324 -0.0146 0.0673 -0.0299 1.1884 0.4070 0.3677 -0.1818 0.3570 0.1182 93 N12 2py 0.3715 -0.0681 0.0899 -0.0797 -0.2885 0.0330 0.3011 0.0367 0.0368 0.1052 94 N12 2py 0.0078 0.0275 -0.0184 0.0599 -0.8241 -0.2464 1.2702 -0.6474 0.3661 -0.1971 95 N12 2pz -0.3565 0.0268 0.0866 0.2875 0.0104 -0.1158 -0.5269 0.0642 -0.2031 0.1437 96 N12 2pz -0.4621 -0.1157 0.5604 0.3245 0.3977 -0.4351 -0.8122 -0.5331 -0.3361 -0.7152 97 N3 1s 0.0118 -0.0129 0.0355 0.0436 0.0044 -0.0057 -0.0051 0.0852 0.0423 0.2487 98 N3 2px -0.0334 0.1127 -0.1030 0.1303 -0.2918 0.0513 -0.2262 0.0550 0.0256 0.1649 99 N3 2px 0.1659 0.0501 0.0598 0.1281 -0.5205 -0.0470 -0.4105 0.2011 -0.2126 -0.2810 100 N3 2pz 0.0321 0.0222 0.0400 0.0998 -0.1094 -0.0265 -0.0707 0.1189 -0.0113 0.1825 101 N3 2pz -0.0561 0.1912 -0.3399 -0.2677 -0.4401 0.0341 -0.4788 -0.5660 -0.2518 -0.5839 102 N45 1s -0.0433 -0.0192 -0.0138 0.0466 0.0411 0.0148 0.0686 -0.1943 -0.1212 0.5192 103 N45 2px -0.2709 -0.6155 0.0414 0.0032 -0.2198 0.4077 -0.0125 -0.0879 -0.0608 -0.0092 104 N45 2px -0.1182 -0.0538 -0.0217 0.0073 -0.4924 1.0659 -0.1579 0.2979 -0.3719 -0.0594 105 N45 2py -0.2731 0.0799 0.2041 -0.2069 0.1461 -0.1537 0.0421 0.1702 -0.0534 0.0701 106 N45 2py -0.2161 0.1033 0.0125 0.0082 0.3340 -0.5695 0.0920 1.1969 -0.8031 -0.1021 107 N45 2pz -0.3879 -0.2392 0.2416 -0.2057 -0.0013 0.0484 0.0121 0.3694 -0.2505 -0.1545 108 N45 2pz -0.9040 -0.3700 0.1108 0.0047 0.3044 0.0840 0.4811 -0.0742 -0.7089 0.6496 109 N6 1s -0.0101 0.0427 -0.0215 -0.0015 0.0129 -0.0360 0.0327 -0.1013 -0.0530 0.2874 110 N6 2px 0.1440 -0.2626 -0.0867 0.1892 0.1184 -0.0198 -0.0423 -0.0117 0.0655 -0.0064 111 N6 2px 0.0777 -0.0500 0.0009 -0.0483 0.2866 -0.5189 0.0491 -0.4009 0.3668 0.0457 112 N6 2pz -0.1543 0.2639 0.0839 -0.2037 -0.1561 0.1220 0.0157 0.0872 -0.1437 -0.1131 113 N6 2pz -0.3127 0.6053 0.0362 -0.1947 -0.2996 0.3145 0.2467 -0.1389 -0.3733 0.3263 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0003 0.0004 -0.0004 0.0074 0.0100 0.0021 0.0039 0.0013 -0.0047 -0.0146 2 FE1 1s 0.0349 -0.0256 -0.0268 -0.1476 -0.0079 -0.0014 -0.0233 -0.0157 0.0430 0.0504 3 FE1 1s -0.0646 0.0478 0.0524 0.2779 0.0066 -0.0051 0.0609 0.0382 -0.0970 -0.1253 4 FE1 1s 0.2011 -0.0960 -0.1609 -0.5865 0.6126 0.1374 -0.5480 -0.1878 1.0964 0.5039 5 FE1 1s -1.2163 0.3482 0.7620 5.9215 -0.9507 1.7340 -0.8700 -0.8087 -4.7755 -0.9285 6 FE1 1s -0.0242 -0.0925 -0.0359 0.0480 -0.4272 0.0871 -0.0210 -0.1351 -0.3230 0.0935 7 FE1 2px -0.0201 0.0166 -0.0214 -0.0073 -0.0017 0.0507 0.0167 -0.0325 -0.0099 -0.0931 8 FE1 2px -0.0003 -0.0044 0.0137 0.0015 0.0016 0.0009 0.0012 -0.0032 -0.0031 -0.0223 9 FE1 2px -0.0161 0.0228 -0.0638 -0.0121 -0.0078 0.0589 0.0255 -0.0354 0.0001 -0.0625 10 FE1 2px -0.2278 -0.1684 0.6563 0.0785 0.1127 0.0132 -0.1353 0.2035 -0.0410 0.3019 11 FE1 2px 0.4547 -0.1304 -0.2627 0.0712 -0.0494 -0.2501 -0.0199 0.1179 0.1493 0.1144 12 FE1 2pz -0.0078 0.0007 -0.0011 0.0309 0.0576 0.0162 -0.0028 -0.0072 -0.0432 0.0057 13 FE1 2pz 0.0046 0.0062 0.0001 0.0045 0.0004 -0.0076 0.0124 0.0015 -0.0091 -0.0016 14 FE1 2pz -0.0213 -0.0170 0.0005 0.0192 0.0648 0.0447 -0.0469 -0.0147 -0.0300 0.0122 15 FE1 2pz 0.2591 0.2370 -0.0971 -0.2331 -0.6148 -0.3430 0.4829 0.0524 -0.1825 0.1529 16 FE1 2pz 0.0707 0.2082 -0.0242 -0.6031 1.1120 -0.5512 0.6545 0.5343 0.8462 -0.3335 17 FE1 3d0 -0.0008 0.0014 0.0035 0.0106 0.0040 -0.0027 -0.0018 0.0021 0.0065 -0.0018 18 FE1 3d0 0.0002 -0.0021 -0.0175 -0.0435 -0.0170 0.0404 -0.0199 -0.0239 -0.0621 0.0265 19 FE1 3d0 0.1048 -0.4246 0.0256 -0.4966 0.1728 -1.1261 1.0193 0.5338 1.7202 -0.6349 20 FE1 3d1+ 0.0202 -0.0067 -0.0102 0.0004 -0.0016 0.0012 0.0042 0.0033 0.0023 0.0060 21 FE1 3d1+ -0.1419 0.0412 0.0570 -0.0003 0.0160 0.0016 -0.0524 -0.0523 -0.0331 -0.0685 22 FE1 3d1+ 0.2278 -0.3849 -0.4469 0.0057 -0.1447 0.3800 -0.0369 0.9672 -0.0226 -0.4862 23 FE1 3d2+ -0.0141 0.0118 0.0006 -0.0067 -0.0019 0.0081 -0.0007 -0.0004 -0.0020 -0.0073 24 FE1 3d2+ 0.1032 -0.0533 -0.0161 0.0316 0.0075 -0.0456 0.0432 -0.0270 0.0299 0.0740 25 FE1 3d2+ -0.3435 -0.0470 0.2992 -0.0505 -0.1067 -0.1920 -0.6409 1.3072 -0.1686 -0.2368 26 FE1 4f0 -0.0019 0.0016 -0.0001 0.0047 0.0087 0.0067 -0.0052 -0.0012 -0.0045 -0.0009 27 FE1 4f1+ -0.0158 -0.0101 0.0181 0.0047 0.0018 -0.0018 -0.0063 0.0093 -0.0023 -0.0081 28 FE1 4f2+ -0.0005 -0.0096 -0.0064 0.0021 -0.0010 0.0025 0.0074 0.0054 0.0034 0.0034 29 FE1 4f3+ -0.0010 -0.0033 0.0010 0.0013 -0.0025 -0.0028 0.0037 0.0030 0.0036 -0.0052 30 FE2 1s -0.0013 0.0017 0.0001 0.0021 0.0209 -0.0011 0.0064 0.0063 0.0002 -0.0039 31 FE2 1s 0.0009 0.0063 0.0147 0.0851 -0.0502 0.0289 -0.0504 -0.0216 -0.0021 0.0042 32 FE2 1s -0.0014 -0.0138 -0.0292 -0.1682 0.0927 -0.0673 0.1207 0.0504 -0.0080 -0.0160 33 FE2 1s -0.0956 0.1570 0.0557 0.7142 0.3831 0.8121 -1.0439 -0.3910 -0.5294 0.3474 34 FE2 1s 0.9079 -0.1588 -0.6106 -5.0062 2.7640 -1.7387 1.1643 1.1574 4.3594 0.2725 35 FE2 1s 0.1345 0.0562 0.0036 -0.3335 -0.1721 -0.1512 0.0124 0.0665 0.4153 0.0564 36 FE2 2px -0.0183 0.0265 -0.0030 -0.0115 -0.0037 0.0318 0.0204 0.0150 0.0019 0.0427 37 FE2 2px -0.0010 -0.0091 -0.0080 0.0026 0.0000 0.0042 0.0056 0.0019 0.0000 0.0137 38 FE2 2px -0.0181 0.0464 0.0259 -0.0191 -0.0040 0.0311 0.0132 0.0153 0.0047 0.0213 39 FE2 2px -0.0069 -0.3317 -0.3444 0.1354 0.0202 0.0402 0.1975 -0.1133 0.0521 -0.0752 40 FE2 2px 0.2345 0.1768 0.3063 -0.0833 -0.0133 0.1066 -0.0199 -0.2003 -0.1593 -0.0626 41 FE2 2pz 0.0036 -0.0055 -0.0021 -0.0179 -0.0723 -0.0029 0.0043 -0.0174 -0.0507 0.0240 42 FE2 2pz -0.0001 0.0025 0.0014 0.0067 -0.0107 0.0061 -0.0096 -0.0056 -0.0059 0.0098 43 FE2 2pz 0.0022 -0.0128 -0.0070 -0.0382 -0.0562 -0.0223 0.0384 -0.0051 -0.0574 0.0031 44 FE2 2pz -0.0011 0.2388 0.0121 0.2947 0.6104 0.3851 -0.4531 -0.0268 -0.0366 0.1197 45 FE2 2pz 0.4375 0.0082 -0.1272 -1.3779 -0.3016 -0.2091 -0.3538 -0.0076 1.4498 0.4789 46 FE2 3d0 0.0018 0.0000 -0.0011 -0.0051 0.0084 0.0015 -0.0004 -0.0001 -0.0069 0.0014 47 FE2 3d0 -0.0036 0.0028 0.0044 0.0167 -0.0359 -0.0101 -0.0047 0.0003 0.0831 -0.0040 48 FE2 3d0 -0.1027 0.2757 0.0291 0.6579 -0.0753 0.2616 0.2217 -0.0553 -2.5482 0.0240 49 FE2 3d1+ -0.0160 0.0000 -0.0150 0.0001 -0.0011 -0.0010 -0.0018 0.0051 -0.0019 0.0002 50 FE2 3d1+ 0.1036 -0.0175 0.0808 0.0050 0.0110 -0.0042 0.0207 -0.0640 0.0137 0.0083 51 FE2 3d1+ -0.0087 0.2463 -0.6833 -0.1640 -0.1903 0.4444 -0.0392 0.9055 0.0238 -0.5028 52 FE2 3d2+ -0.0122 0.0078 -0.0111 0.0015 0.0010 -0.0016 0.0016 -0.0005 -0.0012 0.0058 53 FE2 3d2+ 0.0801 -0.0363 0.0579 -0.0135 -0.0076 0.0308 0.0053 0.0170 0.0120 -0.0401 54 FE2 3d2+ -0.2819 -0.2653 -0.1373 0.2880 0.1882 -0.8945 -0.2789 -1.0456 -0.1755 0.3190 55 FE2 4f0 0.0014 0.0012 0.0009 -0.0003 -0.0049 -0.0009 0.0007 -0.0003 -0.0028 0.0003 56 FE2 4f1+ -0.0076 -0.0129 -0.0037 0.0052 0.0012 -0.0063 0.0020 -0.0061 0.0003 0.0040 57 FE2 4f2+ 0.0060 0.0069 -0.0102 -0.0013 -0.0018 -0.0005 -0.0036 0.0062 -0.0001 -0.0011 58 FE2 4f3+ 0.0002 -0.0002 -0.0001 -0.0013 -0.0007 -0.0024 0.0041 0.0006 -0.0065 -0.0006 59 H1 1s -0.4315 -0.0166 0.0314 0.0665 0.1526 0.2977 0.1121 -0.0611 0.0777 0.0971 60 H1 1s 1.7808 0.1449 -0.1638 -0.3342 -0.8207 -1.5606 -0.7390 0.2918 -0.4534 -0.5802 61 H23 1s 0.3899 0.0517 -0.0145 0.0926 0.2538 -0.0619 -0.4584 -0.0140 -0.0553 -0.0477 62 H23 1s -1.5836 -0.1984 0.0581 -0.5158 -1.3692 0.4829 2.4071 0.0091 0.4272 0.3531 63 O1 1s -0.0001 -0.0104 -0.0087 -0.0007 0.0041 0.1087 0.2864 0.0099 -0.0396 -0.0753 64 O1 1s -0.2302 -0.0667 -0.0007 0.0320 0.1108 0.5736 0.8761 -0.0465 -0.0046 -0.1161 65 O1 2px -0.0372 -0.0005 -0.0025 -0.0014 -0.0088 -0.0158 0.0061 0.0048 -0.0113 -0.0129 66 O1 2px 0.0558 -0.0336 0.0353 0.0455 0.1319 0.1880 0.0109 -0.0445 0.0982 0.1257 67 O1 2px -1.9628 -0.2131 0.1441 0.3672 0.9238 1.7032 1.1725 -0.2187 0.4082 0.4581 68 O1 2pz -0.0102 0.0038 0.0181 -0.0179 0.0037 0.0049 -0.0040 0.0262 -0.0076 0.0307 69 O1 2pz 0.0505 -0.0242 -0.1156 0.1314 -0.0354 -0.0306 0.0316 -0.1679 0.1097 -0.2495 70 O1 2pz 0.0814 -0.2608 -0.1629 -1.1907 0.5116 -0.7412 0.5583 -0.2565 1.4065 0.8707 71 O1 3d0 -0.0139 0.0351 -0.0157 -0.0147 -0.0076 0.0351 0.0194 -0.0082 0.0072 -0.0032 72 O1 3d1+ 0.0071 -0.0047 -0.0032 -0.0008 -0.0024 -0.0097 -0.0020 -0.0066 -0.0038 0.0055 73 O1 3d2+ 0.0006 0.0202 -0.0080 -0.0142 -0.0235 -0.0031 0.0052 0.0006 -0.0020 -0.0037 74 O23 1s -0.0144 0.0159 0.0178 0.0739 0.0385 -0.3636 0.1042 0.1261 -0.2223 -0.0736 75 O23 1s 0.1646 0.0974 0.0292 0.2426 0.2802 -1.0093 -0.1876 0.3175 -0.6220 -0.2211 76 O23 2px 0.0240 0.0286 -0.0125 -0.0009 0.0094 -0.0073 -0.0235 -0.0015 0.0009 0.0083 77 O23 2px -0.1437 -0.1897 0.0839 0.0053 -0.1174 -0.0104 0.2104 0.0138 0.0045 -0.0176 78 O23 2px -1.3433 -0.0053 -0.0604 -0.2681 -0.6887 0.1238 0.7869 0.0771 0.2289 0.4376 79 O23 2py -0.0592 -0.0315 0.0093 0.0091 0.0129 0.0174 -0.0360 -0.0045 0.0083 -0.0037 80 O23 2py 0.1764 0.1451 -0.0420 -0.0977 -0.1985 -0.0556 0.3656 0.0241 -0.0042 0.0525 81 O23 2py -1.1740 -0.2783 0.0714 -0.5716 -1.3716 1.0551 2.0829 -0.2468 0.7683 0.4009 82 O23 2pz 0.0099 -0.0132 -0.0284 -0.0403 0.0052 0.0117 -0.0060 -0.0292 -0.0166 -0.0153 83 O23 2pz -0.0570 0.0739 0.1961 0.2736 -0.0535 -0.0735 0.0173 0.2103 0.2018 0.0906 84 O23 2pz 0.5190 -0.5645 -0.3378 -2.8773 0.6399 -0.8609 0.4628 1.0039 3.0002 -0.7544 85 O23 3d2- -0.0093 -0.0384 0.0106 -0.0073 -0.0390 -0.0133 0.0205 0.0015 0.0018 0.0027 86 O23 3d1- 0.0130 0.0056 -0.0046 0.0072 0.0089 -0.0289 0.0054 -0.0345 0.0180 0.0145 87 O23 3d0 0.0163 -0.0408 0.0159 0.0101 -0.0056 -0.0315 -0.0274 0.0056 -0.0021 0.0029 88 O23 3d1+ 0.0011 0.0026 0.0024 -0.0131 -0.0068 0.0244 -0.0112 0.0613 0.0024 -0.0238 89 O23 3d2+ -0.0320 -0.0183 0.0036 0.0139 0.0258 0.0127 -0.0013 0.0007 -0.0025 -0.0040 90 N12 1s -0.5311 0.0746 0.3207 -1.0186 -0.1371 -0.1697 -0.4198 -0.1132 0.0204 0.0894 91 N12 2px -0.1198 -0.2234 0.1511 0.0662 0.0455 -0.0891 -0.1877 0.4652 -0.0659 0.5101 92 N12 2px 0.2292 0.4229 -0.1880 -0.3172 -0.0521 -0.0552 0.5235 -1.3492 0.3716 -1.1018 93 N12 2py 0.0836 0.2713 -0.1298 -0.2153 0.0144 0.1561 -0.1075 -0.4337 -0.0886 0.1148 94 N12 2py -0.2414 -0.5286 0.3011 -0.0148 -0.1187 -0.5219 0.2737 1.3469 0.5467 -0.3412 95 N12 2pz -0.1415 -0.1917 0.1348 -0.0933 -0.1526 -0.2545 0.2340 0.2312 0.1746 -0.4688 96 N12 2pz 0.1388 0.4190 -0.1814 -0.2436 0.1476 0.7843 -0.9078 -0.8691 -0.6571 1.4654 97 N3 1s 0.3533 -0.7069 -0.3714 -0.2380 0.0029 0.3912 0.0358 0.0642 0.0000 0.0216 98 N3 2px 0.1668 0.1587 -0.0906 0.0171 -0.0227 -0.2456 0.2441 -0.0235 0.1650 0.2930 99 N3 2px -0.4334 -0.1851 0.2871 0.1367 0.0836 0.6491 -0.7105 0.1402 -0.6142 -0.6281 100 N3 2pz 0.1161 -0.0488 -0.1052 -0.0221 -0.0080 -0.0643 0.1650 -0.0083 0.0711 0.1223 101 N3 2pz 0.0148 -0.0811 -0.0364 -0.1774 -0.1075 0.4054 -0.5480 0.0933 -0.2520 -0.1367 102 N45 1s -0.4403 0.0935 -0.6157 0.5550 -0.7990 0.0402 -0.4362 0.0095 0.0934 -0.0085 103 N45 2px -0.0786 -0.2859 0.1040 0.1462 0.0259 -0.2221 -0.1498 -0.4102 0.1616 -0.1221 104 N45 2px 0.1331 0.5694 -0.3567 -0.1895 -0.2401 0.6561 0.2916 1.2343 -0.5999 0.1765 105 N45 2py 0.0940 0.3212 -0.1415 -0.0263 -0.1340 0.2573 -0.1486 0.2897 0.3029 -0.0354 106 N45 2py -0.3190 -0.5619 0.1788 0.3739 0.0991 -0.6354 0.2355 -0.9606 -1.1655 0.1852 107 N45 2pz 0.1857 0.1900 0.0758 -0.0764 0.1753 0.1916 -0.2303 0.0790 0.5220 -0.1035 108 N45 2pz -0.2515 -0.2617 0.0310 0.0636 0.0539 -0.4777 0.7662 -0.2175 -1.8431 0.2352 109 N6 1s 0.3450 -0.0825 0.7285 0.2131 -0.3573 0.2881 0.0431 -0.1543 0.0483 0.0732 110 N6 2px 0.0274 0.1387 -0.1055 -0.0867 0.0231 -0.0003 0.0433 0.0850 -0.1463 -0.1162 111 N6 2px -0.1336 -0.2758 -0.0074 0.0668 0.0926 -0.1552 -0.1162 -0.1939 0.5958 0.2688 112 N6 2pz -0.1270 -0.1846 -0.0471 0.0748 0.1255 -0.0826 -0.1173 -0.1214 0.2381 0.1325 113 N6 2pz 0.1135 0.3282 -0.1401 -0.1839 -0.0898 0.1648 0.3788 0.4702 -0.8511 -0.3992 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0016 -0.0461 -0.0040 0.0002 -0.0068 -0.0059 -0.0126 0.0203 0.2491 0.7282 2 FE1 1s 0.0027 0.0494 -0.0049 -0.0102 -0.0393 0.0094 -0.0118 0.0169 0.2466 0.7394 3 FE1 1s -0.0041 -0.1593 0.0050 0.0220 0.0726 -0.0194 0.0032 -0.0060 -0.1506 -0.4528 4 FE1 1s -0.1802 1.4330 -0.0345 -0.1136 -0.2209 0.0193 0.0377 -0.1313 -0.2766 0.3525 5 FE1 1s -0.2791 -0.2242 0.5126 0.2306 -1.4063 -0.3897 0.5724 1.0860 8.3635 0.3434 6 FE1 1s 0.0352 -0.0925 0.0641 0.0528 -0.0862 -0.1089 0.1287 0.1255 0.8948 0.0515 7 FE1 2px -0.0012 -0.0119 -0.6986 -0.2855 0.0766 0.3688 0.9050 0.1230 -0.0211 0.0014 8 FE1 2px 0.0047 -0.0062 -0.4745 -0.1968 0.0531 0.2543 0.6272 0.0962 -0.0170 0.0010 9 FE1 2px -0.0173 0.0030 0.2743 0.1203 -0.0328 -0.1522 -0.3798 -0.0832 0.0142 -0.0005 10 FE1 2px 0.1227 -0.1406 0.3685 0.0282 -0.0144 0.1951 0.7547 0.2210 -0.0913 -0.0039 11 FE1 2px -0.0465 0.3709 -0.8933 0.2715 0.0716 -0.2051 -0.7982 3.3356 -0.1485 -0.0420 12 FE1 2pz 0.0001 0.0269 -0.0319 0.2463 1.1193 -0.4537 0.1478 -0.0491 -0.0640 -0.0094 13 FE1 2pz 0.0005 0.0074 -0.0226 0.1694 0.7753 -0.3177 0.1037 -0.0372 -0.0522 -0.0135 14 FE1 2pz -0.0015 0.0174 0.0149 -0.1026 -0.4785 0.1953 -0.0637 0.0290 0.0499 0.0231 15 FE1 2pz 0.1212 -0.2824 0.0141 0.1831 0.7638 0.0161 0.0210 -0.0633 -0.2045 0.0112 16 FE1 2pz 0.0787 -0.7974 -0.2265 -0.1569 0.2532 0.2742 -0.4154 -0.3470 -3.9816 -0.2366 17 FE1 3d0 -0.0018 0.0033 0.0007 0.0011 0.0045 0.0003 0.0009 -0.0011 -0.0008 0.0025 18 FE1 3d0 0.0186 -0.0567 -0.0074 -0.0105 -0.0343 -0.0321 0.0030 0.0122 0.0096 -0.0307 19 FE1 3d0 -0.3432 1.1384 -0.0099 -0.0871 -0.1747 0.1175 0.0021 -0.2332 -0.1688 0.0122 20 FE1 3d1+ 0.0024 0.0030 -0.0014 -0.0033 0.0011 -0.0005 -0.0029 0.0042 -0.0001 0.0001 21 FE1 3d1+ -0.0319 -0.0326 -0.0076 0.0187 -0.0068 0.0020 0.0101 -0.0270 0.0028 -0.0011 22 FE1 3d1+ 0.3561 0.0886 0.0775 0.0372 -0.0141 -0.0237 -0.0675 -0.6304 0.0459 0.0076 23 FE1 3d2+ 0.0033 -0.0015 -0.0006 -0.0012 0.0004 0.0000 -0.0003 -0.0037 0.0011 0.0000 24 FE1 3d2+ -0.0258 0.0165 0.0134 0.0013 -0.0018 0.0007 0.0046 0.0128 -0.0080 0.0006 25 FE1 3d2+ 0.4955 0.1153 -0.3715 0.0166 0.0587 -0.0331 -0.1846 0.8081 0.0313 -0.0111 26 FE1 4f0 -0.0003 0.0014 0.0005 0.0018 0.0049 0.0033 -0.0018 0.0006 -0.0018 0.0051 27 FE1 4f1+ -0.0011 -0.0012 0.0041 -0.0012 0.0000 0.0004 0.0018 -0.0004 0.0002 -0.0001 28 FE1 4f2+ 0.0008 0.0030 -0.0009 0.0024 -0.0003 -0.0006 -0.0020 0.0039 -0.0002 0.0000 29 FE1 4f3+ -0.0007 -0.0018 -0.0005 -0.0008 -0.0031 0.0011 -0.0012 0.0002 -0.0021 0.0021 30 FE2 1s 0.0054 -0.0464 -0.0051 0.0010 0.0111 0.0066 -0.0109 0.0180 -0.1588 1.5565 31 FE2 1s -0.0153 0.0361 0.0035 0.0085 0.0217 0.0424 -0.0161 0.0137 -0.1554 1.6088 32 FE2 1s 0.0382 -0.1286 -0.0132 -0.0172 -0.0367 -0.0744 0.0174 -0.0025 0.0945 -1.0227 33 FE2 1s -0.1671 1.2202 0.0900 0.0986 0.1489 0.1810 0.0293 0.0262 0.3009 0.9606 34 FE2 1s 0.0887 0.5876 -0.4848 -0.2246 1.2453 0.7628 -0.7549 -0.9955 -8.6342 -0.8125 35 FE2 1s 0.0348 -0.1158 -0.0348 -0.0449 0.1215 0.0069 -0.0390 -0.2193 -0.6675 0.0188 36 FE2 2px -0.0930 -0.0175 -0.5653 1.0416 -0.2660 -0.0354 -0.0355 -0.2624 -0.0010 0.0017 37 FE2 2px -0.0273 -0.0057 -0.3885 0.7132 -0.1831 -0.0258 -0.0301 -0.1986 -0.0005 0.0014 38 FE2 2px -0.0589 -0.0101 0.2346 -0.4172 0.1091 0.0194 0.0339 0.1535 -0.0007 -0.0014 39 FE2 2px 0.5328 0.0745 0.3051 0.4871 -0.1596 -0.0020 0.1867 -0.6284 -0.0342 0.0104 40 FE2 2px -0.0895 0.0057 -1.7558 -1.4000 0.2902 -0.2037 -1.5235 -2.3058 0.3610 0.0214 41 FE2 2pz 0.0138 -0.0196 0.1011 0.1912 0.4462 1.0869 -0.3411 -0.0113 -0.0480 0.0041 42 FE2 2pz 0.0045 -0.0022 0.0698 0.1318 0.3074 0.7582 -0.2386 -0.0088 -0.0406 0.0152 43 FE2 2pz 0.0067 -0.0236 -0.0425 -0.0806 -0.1908 -0.4728 0.1494 0.0086 0.0425 -0.0428 44 FE2 2pz -0.0202 0.3104 0.0714 0.1772 0.5255 0.5651 -0.1604 -0.0250 -0.1984 0.3016 45 FE2 2pz -0.0459 0.7667 -0.1797 -0.1482 0.3695 0.0108 -0.1749 -0.4966 -4.0057 -0.0592 46 FE2 3d0 0.0002 0.0026 -0.0004 -0.0009 -0.0028 -0.0030 0.0006 0.0006 0.0011 -0.0042 47 FE2 3d0 0.0004 -0.0425 -0.0030 0.0086 0.0451 0.0029 -0.0021 -0.0041 -0.0052 0.0096 48 FE2 3d0 0.0139 0.6862 0.1492 0.1097 0.0079 0.1981 0.0116 0.0682 0.0129 0.2472 49 FE2 3d1+ -0.0047 -0.0004 -0.0001 0.0010 -0.0001 0.0012 0.0041 0.0011 -0.0001 0.0000 50 FE2 3d1+ 0.0363 0.0026 0.0124 -0.0106 0.0008 -0.0073 -0.0234 -0.0200 -0.0001 0.0001 51 FE2 3d1+ 0.3893 0.1883 -0.3458 -0.1149 0.0335 -0.0792 -0.3969 -0.4856 0.0647 0.0050 52 FE2 3d2+ -0.0024 -0.0005 0.0018 0.0022 -0.0007 0.0003 0.0015 0.0027 0.0005 0.0000 53 FE2 3d2+ 0.0165 0.0087 -0.0012 -0.0128 0.0043 -0.0028 -0.0111 -0.0107 -0.0034 0.0000 54 FE2 3d2+ 0.1910 -0.1026 -0.4883 -0.2430 0.0210 -0.0522 -0.3625 -0.6264 0.1028 0.0067 55 FE2 4f0 0.0011 -0.0020 0.0002 0.0011 0.0044 -0.0011 0.0005 -0.0004 -0.0022 -0.0031 56 FE2 4f1+ -0.0016 0.0000 0.0023 0.0019 -0.0007 -0.0005 -0.0003 -0.0014 -0.0003 0.0001 57 FE2 4f2+ 0.0030 0.0012 0.0007 0.0029 -0.0007 -0.0005 -0.0009 0.0021 -0.0006 0.0000 58 FE2 4f3+ 0.0007 -0.0010 0.0002 0.0005 0.0009 0.0030 -0.0010 0.0002 0.0018 0.0038 59 H1 1s 0.1002 0.2472 0.0321 0.0303 -0.0205 0.0300 0.0423 -0.0145 -0.0081 0.0031 60 H1 1s -0.5832 -1.5606 -0.8466 -0.2867 0.1781 -0.2489 -0.5807 0.2853 0.1191 -0.1487 61 H23 1s -0.2122 0.4053 -0.0031 -0.0265 -0.0134 0.0347 -0.0323 -0.0161 -0.0091 0.0051 62 H23 1s 1.2975 -2.7173 0.6484 0.2635 0.0560 -0.2333 0.5206 -0.0693 0.0063 -0.2784 63 O1 1s -0.1429 0.0745 0.1721 0.0439 -0.0144 0.0128 0.1065 -0.0445 -0.0185 -0.0466 64 O1 1s -0.3563 0.3842 0.6411 0.1415 -0.0384 0.0124 0.3689 -0.1560 -0.0695 -0.1291 65 O1 2px -0.0094 -0.0242 -0.0253 0.0121 -0.0035 0.0080 0.0091 0.0018 0.0009 -0.0143 66 O1 2px 0.1070 0.3081 0.1513 -0.0105 -0.0308 0.0567 0.0142 -0.0353 -0.0161 0.1455 67 O1 2px 0.5017 1.4965 2.2294 0.8586 -0.3859 0.5098 1.7416 -0.7908 -0.2835 0.2054 68 O1 2pz -0.0119 -0.0035 0.0040 0.0033 0.0045 0.0021 0.0048 0.0061 0.0016 -0.0031 69 O1 2pz 0.0955 0.0306 -0.0105 0.0552 0.0067 -0.0083 -0.0708 -0.0557 -0.0407 0.0349 70 O1 2pz -0.4816 0.0181 -0.2440 -0.3928 0.1468 0.0390 -0.2251 -1.6964 -0.3169 -0.1065 71 O1 3d0 -0.0098 0.0088 -0.0006 -0.0007 -0.0038 0.0087 -0.0047 0.0023 0.0000 0.0022 72 O1 3d1+ -0.0004 0.0008 0.0029 0.0066 -0.0059 -0.0026 0.0038 0.0279 0.0019 -0.0077 73 O1 3d2+ 0.0028 -0.0247 -0.0014 0.0037 0.0000 -0.0010 0.0055 -0.0015 0.0004 -0.0092 74 O23 1s 0.0925 0.2053 -0.1505 -0.0380 0.0104 -0.0180 -0.0829 0.0037 0.0087 -0.0948 75 O23 1s 0.1383 0.8640 -0.5763 -0.1199 0.0560 -0.1063 -0.2604 0.0238 0.0156 -0.2659 76 O23 2px 0.0055 0.0194 0.0023 0.0125 -0.0029 0.0026 0.0225 -0.0092 0.0011 0.0144 77 O23 2px 0.0254 -0.2508 -0.0741 -0.0714 0.0507 -0.0924 -0.1202 0.0663 -0.0001 -0.1453 78 O23 2px 1.3902 -1.7102 2.0223 0.8649 -0.1859 0.0919 1.7696 -0.7322 -0.0358 -0.1715 79 O23 2py -0.0265 0.0301 -0.0299 0.0070 0.0019 -0.0036 0.0047 0.0047 0.0032 0.0246 80 O23 2py 0.2674 -0.4387 0.1676 0.0292 0.0303 -0.0937 0.1045 -0.0420 -0.0222 -0.2487 81 O23 2py 0.6785 -2.5863 1.1609 0.4654 0.0155 -0.2084 0.9969 -0.2444 -0.0314 -0.3166 82 O23 2pz 0.0245 0.0020 -0.0038 0.0015 0.0098 0.0009 -0.0060 -0.0026 0.0038 -0.0060 83 O23 2pz -0.1880 -0.0308 0.0108 -0.0460 0.0569 0.0508 0.0516 0.0191 -0.0823 0.0687 84 O23 2pz 0.4943 0.6535 0.0235 0.2712 0.2698 0.1092 0.1219 1.2631 -0.9941 -0.2705 85 O23 3d2- 0.0049 -0.0437 0.0190 -0.0002 0.0027 -0.0050 0.0040 -0.0003 0.0025 -0.0156 86 O23 3d1- -0.0058 0.0042 0.0049 0.0021 0.0087 0.0072 0.0091 0.0155 -0.0095 0.0130 87 O23 3d0 0.0065 0.0139 0.0054 0.0007 -0.0084 0.0186 -0.0013 -0.0042 -0.0011 0.0047 88 O23 3d1+ 0.0092 0.0067 0.0003 0.0179 0.0035 -0.0019 -0.0104 0.0201 -0.0039 0.0072 89 O23 3d2+ -0.0101 0.0158 0.0344 0.0074 -0.0033 0.0048 0.0171 -0.0076 0.0012 0.0092 90 N12 1s -0.0231 0.0426 -0.0272 -0.0014 -0.0351 0.0012 -0.0412 0.1539 -0.1515 -0.0059 91 N12 2px 0.2465 -0.0090 -0.1068 -0.0166 0.0104 -0.0055 -0.0276 0.1164 -0.0104 -0.0002 92 N12 2px -0.7114 0.0693 0.5197 0.0785 -0.0026 0.0567 0.2628 -0.6593 0.0207 0.0273 93 N12 2py -0.0300 -0.0959 0.0222 0.0038 0.0030 -0.0095 0.0123 0.0215 -0.0193 0.0021 94 N12 2py 0.1537 0.4560 -0.0808 -0.0169 0.0999 0.0579 0.0368 -0.1692 0.0763 0.0354 95 N12 2pz -0.1395 0.1241 -0.0149 0.0090 0.0170 0.0036 -0.0304 0.0146 -0.0930 0.0018 96 N12 2pz 0.3630 -0.4712 0.1383 -0.0149 0.0397 -0.0320 0.2586 -0.1870 0.5479 0.0238 97 N3 1s 0.0437 -0.0248 0.0138 -0.0245 -0.0295 0.0166 0.0161 -0.1560 -0.0909 -0.0032 98 N3 2px 0.0563 0.1187 -0.0345 -0.0155 -0.0070 0.0157 0.0121 0.0315 -0.0010 0.0003 99 N3 2px -0.0374 -0.4357 0.1883 0.0242 -0.0623 -0.0059 0.1133 -0.2737 -0.0135 -0.0253 100 N3 2pz 0.0404 0.0154 0.0092 -0.0133 -0.0048 0.0110 0.0155 -0.0686 -0.0581 0.0000 101 N3 2pz 0.0297 -0.0191 -0.1145 0.0747 0.0587 -0.0914 -0.1463 0.4082 0.2968 0.0088 102 N45 1s 0.0405 0.0752 -0.0548 -0.0533 0.0328 0.0203 -0.0697 -0.1125 0.1670 0.0177 103 N45 2px 0.5236 0.0313 -0.1205 -0.0220 0.0030 -0.0179 -0.0764 -0.0901 0.0275 0.0031 104 N45 2px -1.1698 0.0250 0.6073 0.2052 -0.0825 0.0422 0.4333 0.3956 -0.1457 0.0499 105 N45 2py -0.0256 -0.0357 0.0155 0.0042 0.0094 -0.0070 0.0043 -0.0010 0.0314 0.0034 106 N45 2py 0.1096 0.1785 0.0151 0.0777 -0.1316 -0.0372 0.0730 0.0416 -0.1432 0.0930 107 N45 2pz 0.2833 -0.0222 0.0131 0.0309 0.0175 0.0159 0.0007 0.0124 -0.0724 -0.0046 108 N45 2pz -0.6438 0.1238 -0.1109 -0.1807 -0.0004 0.0553 -0.1045 -0.1078 0.4832 -0.0261 109 N6 1s -0.0369 0.0286 0.0832 0.0802 -0.0077 0.0276 0.0831 0.1153 0.0601 0.0075 110 N6 2px 0.2432 0.0727 -0.0422 -0.0060 -0.0022 -0.0034 -0.0412 -0.0383 -0.0127 -0.0019 111 N6 2px -0.4932 -0.2487 0.2711 0.1750 0.0088 0.0645 0.2438 0.1813 0.0319 -0.0540 112 N6 2pz -0.3152 -0.0951 -0.0330 -0.0381 0.0200 0.0088 -0.0229 -0.0315 -0.0275 -0.0022 113 N6 2pz 0.7723 0.2897 0.2355 0.2666 -0.0764 0.0390 0.1553 0.2094 0.1831 -0.0145 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5408 0.0180 0.0692 2 FE1 1s -1.6091 0.0236 0.0893 3 FE1 1s 1.0458 -0.0275 -0.0824 4 FE1 1s -1.1243 0.0346 0.4257 5 FE1 1s 2.4313 3.6261 -6.9144 6 FE1 1s -0.0597 0.2523 -5.0737 7 FE1 2px -0.0071 -0.0026 0.0023 8 FE1 2px -0.0059 -0.0025 0.0019 9 FE1 2px 0.0053 0.0031 -0.0016 10 FE1 2px -0.0191 -0.0014 0.0249 11 FE1 2px -0.0119 -0.2329 0.0125 12 FE1 2pz -0.0069 -0.0298 0.0029 13 FE1 2pz 0.0054 -0.0248 0.0029 14 FE1 2pz -0.0355 0.0238 -0.0050 15 FE1 2pz 0.4596 -0.0400 0.1302 16 FE1 2pz -0.6860 -1.4158 3.8895 17 FE1 3d0 0.0098 0.0005 -0.0008 18 FE1 3d0 -0.0521 -0.0105 0.0012 19 FE1 3d0 -0.3998 0.1410 0.2294 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0027 0.0016 0.0011 22 FE1 3d1+ 0.0061 0.0570 -0.0134 23 FE1 3d2+ 0.0001 0.0004 -0.0006 24 FE1 3d2+ -0.0018 -0.0025 0.0034 25 FE1 3d2+ 0.0054 -0.0225 -0.0293 26 FE1 4f0 0.0010 -0.0014 -0.0003 27 FE1 4f1+ 0.0003 0.0004 0.0002 28 FE1 4f2+ -0.0001 -0.0002 -0.0001 29 FE1 4f3+ -0.0039 -0.0015 0.0006 30 FE2 1s 0.7234 0.0228 -0.0252 31 FE2 1s 0.7686 0.0299 -0.0378 32 FE2 1s -0.5159 -0.0318 0.0410 33 FE2 1s 0.6377 0.2492 -0.3477 34 FE2 1s -2.2915 -1.6573 7.3499 35 FE2 1s 0.0616 -2.1636 4.6380 36 FE2 2px 0.0006 0.0049 0.0022 37 FE2 2px 0.0006 0.0044 0.0018 38 FE2 2px -0.0007 -0.0047 -0.0011 39 FE2 2px -0.0065 0.0487 0.0095 40 FE2 2px 0.0546 0.0725 -0.0488 41 FE2 2pz -0.0108 0.0087 0.0087 42 FE2 2pz -0.0042 0.0062 0.0081 43 FE2 2pz -0.0119 -0.0021 -0.0117 44 FE2 2pz 0.3524 -0.1133 0.1263 45 FE2 2pz -0.7560 -1.3242 3.9167 46 FE2 3d0 -0.0089 -0.0002 0.0019 47 FE2 3d0 0.0593 -0.0082 -0.0113 48 FE2 3d0 0.2878 0.2180 -0.1046 49 FE2 3d1+ 0.0000 0.0008 -0.0004 50 FE2 3d1+ 0.0000 -0.0037 0.0022 51 FE2 3d1+ 0.0067 0.0354 -0.0115 52 FE2 3d2+ 0.0002 0.0002 -0.0005 53 FE2 3d2+ -0.0015 -0.0010 0.0029 54 FE2 3d2+ 0.0216 0.0075 -0.0213 55 FE2 4f0 0.0038 0.0003 0.0003 56 FE2 4f1+ 0.0000 0.0001 0.0001 57 FE2 4f2+ -0.0001 0.0000 0.0000 58 FE2 4f3+ 0.0015 -0.0008 -0.0007 59 H1 1s -0.0031 0.0073 0.0005 60 H1 1s 0.0796 -0.1412 -0.0498 61 H23 1s -0.0034 0.0129 -0.0024 62 H23 1s 0.0981 -0.2056 -0.0330 63 O1 1s 0.0156 -0.0232 -0.0015 64 O1 1s 0.0389 -0.0406 0.0017 65 O1 2px 0.0058 0.0043 -0.0004 66 O1 2px -0.0589 -0.0074 0.0100 67 O1 2px -0.1263 0.4369 0.1352 68 O1 2pz -0.0085 0.0006 0.0024 69 O1 2pz 0.0938 -0.0057 -0.0138 70 O1 2pz -0.3810 -0.1057 0.5669 71 O1 3d0 -0.0009 -0.0014 -0.0005 72 O1 3d1+ -0.0210 0.0008 -0.0021 73 O1 3d2+ 0.0036 -0.0013 -0.0007 74 O23 1s 0.0380 -0.0601 -0.0173 75 O23 1s 0.1036 -0.1302 -0.0444 76 O23 2px -0.0054 -0.0028 -0.0010 77 O23 2px 0.0550 -0.0015 0.0003 78 O23 2px 0.0507 -0.2091 -0.0879 79 O23 2py -0.0086 -0.0071 -0.0004 80 O23 2py 0.0866 0.0167 -0.0030 81 O23 2py 0.1025 -0.5374 -0.0890 82 O23 2pz -0.0166 0.0011 0.0051 83 O23 2pz 0.1828 -0.0115 -0.0315 84 O23 2pz -0.8084 -0.4177 1.1743 85 O23 3d2- 0.0066 -0.0024 -0.0018 86 O23 3d1- 0.0351 -0.0051 0.0045 87 O23 3d0 -0.0019 -0.0017 -0.0005 88 O23 3d1+ 0.0202 -0.0017 0.0016 89 O23 3d2+ -0.0030 0.0037 -0.0007 90 N12 1s -0.0469 -0.1063 -0.0058 91 N12 2px -0.0058 -0.0259 -0.0182 92 N12 2px -0.0508 0.1543 0.1238 93 N12 2py -0.0058 -0.0380 -0.0276 94 N12 2py -0.0968 0.2298 0.1752 95 N12 2pz -0.0147 -0.0401 0.0101 96 N12 2pz 0.0323 0.1978 -0.1618 97 N3 1s -0.0245 -0.0483 0.0059 98 N3 2px -0.0035 0.0150 0.0112 99 N3 2px 0.0748 -0.0877 -0.0942 100 N3 2pz -0.0118 -0.0237 0.0067 101 N3 2pz 0.0276 0.0929 -0.0916 102 N45 1s 0.0438 -0.0594 -0.0240 103 N45 2px 0.0043 -0.0246 0.0051 104 N45 2px 0.0120 0.1551 -0.0307 105 N45 2py 0.0039 -0.0378 0.0104 106 N45 2py 0.0472 0.2375 -0.0664 107 N45 2pz -0.0119 0.0076 0.0142 108 N45 2pz 0.0526 0.0213 -0.1726 109 N6 1s 0.0186 -0.0323 -0.0117 110 N6 2px -0.0023 0.0244 -0.0076 111 N6 2px -0.0307 -0.1453 0.0471 112 N6 2pz -0.0038 -0.0003 0.0099 113 N6 2pz 0.0142 0.0236 -0.0889 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9902 1.9893 1.9879 1.9871 1.9852 1.9734 1.9705 1.9704 1.9665 1.0198 1 FE1 2py 0.0672 0.0347 -0.0067 0.0802 -0.0005 -0.0076 0.0045 0.0127 0.0062 0.0003 2 FE1 2py 0.4417 0.2285 -0.0442 0.5339 -0.0031 -0.0519 0.0306 0.0877 0.0429 0.0021 3 FE1 2py 0.2284 0.1171 -0.0070 0.3040 -0.0047 -0.0195 0.0144 0.0418 0.0167 -0.0033 4 FE1 2py 0.0301 -0.0113 -0.0020 -0.0085 0.0336 0.0069 -0.0187 -0.0545 -0.0746 -0.0243 5 FE1 2py 0.1303 0.0966 -0.0915 -0.1869 -0.0554 -0.0060 0.0027 0.0026 0.0186 0.0238 6 FE1 3d2- 0.0104 0.0088 -0.0216 -0.0196 -0.0018 0.0174 0.0142 0.0440 0.0225 0.1716 7 FE1 3d2- 0.0191 0.0134 -0.0227 -0.0286 -0.0045 0.0180 0.0086 0.0261 0.0172 0.0593 8 FE1 3d2- 0.0367 -0.0075 -0.0527 -0.0402 0.0707 -0.0486 0.0020 0.0049 -0.0064 0.0090 9 FE1 3d1- 0.0116 0.0157 -0.0301 -0.0280 -0.0026 -0.0314 0.0160 0.0469 0.0141 -0.5966 10 FE1 3d1- 0.0258 0.0232 -0.0345 -0.0425 -0.0050 -0.0230 0.0085 0.0238 0.0169 -0.1898 11 FE1 3d1- 0.1135 0.0870 -0.0739 -0.1679 -0.0649 0.0037 0.0132 0.0381 0.0613 0.0616 12 FE1 4f3- 0.0003 0.0002 -0.0002 -0.0003 -0.0001 0.0000 0.0015 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0011 0.0002 0.0004 -0.0003 0.0000 -0.0011 -0.0005 -0.0019 -0.0003 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0007 -0.0033 0.0001 0.0009 -0.0004 -0.0013 0.0008 0.0002 15 FE2 2py 0.0258 -0.0799 -0.0371 0.0099 -0.0638 -0.0080 -0.0001 0.0009 -0.0173 -0.0007 16 FE2 2py 0.1698 -0.5285 -0.2466 0.0658 -0.4292 -0.0550 -0.0009 0.0065 -0.1209 -0.0053 17 FE2 2py 0.0857 -0.2690 -0.1126 0.0348 -0.2286 -0.0177 0.0011 0.0041 -0.0423 0.0036 18 FE2 2py 0.0466 -0.0198 -0.0176 -0.0433 0.0471 0.0389 0.0035 0.0318 0.1421 0.0277 19 FE2 2py 0.0109 -0.1188 -0.0658 0.0447 0.2469 -0.0340 -0.0108 -0.0266 -0.0128 -0.0233 20 FE2 3d2- 0.0018 -0.0103 -0.0200 0.0071 0.0389 0.0429 -0.0024 0.0087 -0.0955 -0.2804 21 FE2 3d2- 0.0003 -0.0163 -0.0181 0.0098 0.0451 0.0296 -0.0020 0.0028 -0.0596 -0.0716 22 FE2 3d2- 0.0638 0.0018 -0.0628 -0.0706 0.0539 0.0087 -0.0024 0.0127 -0.0276 0.0102 23 FE2 3d1- 0.0029 0.0168 0.0377 -0.0077 -0.0625 0.0564 -0.0033 -0.0172 0.0983 -0.5830 24 FE2 3d1- 0.0001 0.0269 0.0361 -0.0099 -0.0747 0.0370 0.0000 -0.0049 0.0569 -0.1285 25 FE2 3d1- 0.0275 0.0985 0.0238 -0.0784 -0.1813 0.0581 0.0042 0.0385 0.0781 0.0640 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0019 -0.0006 0.0000 0.0001 27 FE2 4f2- -0.0007 0.0012 -0.0002 0.0001 -0.0011 0.0015 0.0003 0.0011 -0.0021 0.0003 28 FE2 4f1- 0.0006 -0.0007 0.0003 0.0000 0.0002 0.0008 -0.0005 -0.0016 0.0002 0.0006 29 H23 1s -0.0446 0.0332 -0.1468 0.0386 -0.0007 0.0856 -0.0801 -0.2690 0.1474 -0.0020 30 H23 1s -0.0848 0.0118 0.0738 0.0942 -0.1152 0.0394 -0.0346 -0.1007 0.0658 -0.0035 31 O1 2py 0.0271 -0.0164 0.0033 -0.0051 0.0100 0.4540 0.3706 0.0221 -0.0672 0.0129 32 O1 2py 0.0135 -0.0120 0.0097 0.0054 -0.0022 0.3754 0.3148 0.0191 -0.0605 0.0077 33 O1 2py -0.0825 0.0090 0.0938 0.0872 -0.1115 0.0931 0.0888 0.0051 -0.0100 -0.0059 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0009 0.0038 0.0007 -0.0010 -0.0005 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0003 -0.0022 -0.0020 -0.0001 0.0005 0.0009 36 O23 1s 0.2712 -0.1782 0.5153 -0.1320 0.0422 -0.0210 -0.0244 -0.0822 0.0529 -0.0056 37 O23 1s -0.3914 0.2238 -0.5385 0.2222 -0.1357 0.0883 0.0487 0.1772 -0.0726 0.0204 38 O23 2px -0.0355 0.0191 0.0320 -0.0100 -0.0128 -0.4641 0.6500 -0.0100 -0.1367 -0.0143 39 O23 2px -0.0434 0.0214 0.0234 0.0024 -0.0271 -0.3792 0.5457 -0.0059 -0.1089 -0.0038 40 O23 2px 0.0138 0.0074 -0.0031 -0.0237 0.0035 -0.0914 0.1376 -0.0210 -0.0233 0.0132 41 O23 2py -0.0105 0.0035 0.0537 -0.0253 -0.0036 0.0640 -0.1784 0.6681 -0.2918 0.0027 42 O23 2py -0.0506 0.0181 0.0570 0.0159 -0.0565 0.0569 -0.1513 0.5658 -0.2430 0.0099 43 O23 2py -0.1375 0.0165 0.1729 0.1363 -0.1939 0.0286 -0.0510 0.1279 -0.0438 0.0103 44 O23 2pz -0.0383 -0.0726 -0.0446 0.0060 0.0232 -0.0323 0.1419 0.3656 0.6925 0.0556 45 O23 2pz -0.0500 -0.0936 -0.0290 0.0401 0.0605 -0.0380 0.1170 0.2943 0.5551 0.0496 46 O23 2pz 0.1033 0.1453 -0.0419 -0.1898 -0.2143 0.0527 0.0390 0.1085 0.1302 0.0704 47 O23 3d2- -0.0097 0.0061 -0.0173 0.0049 -0.0021 0.0069 -0.0076 -0.0116 0.0069 -0.0004 48 O23 3d1- -0.0014 -0.0054 0.0008 0.0019 0.0043 -0.0005 0.0009 -0.0050 0.0015 -0.0035 49 O23 3d0 0.0007 -0.0005 0.0083 -0.0016 -0.0012 -0.0023 0.0029 0.0117 -0.0128 0.0003 50 O23 3d1+ -0.0016 -0.0042 0.0002 0.0017 0.0028 0.0025 -0.0039 0.0001 0.0014 -0.0030 51 O23 3d2+ 0.0045 -0.0031 0.0102 -0.0030 0.0011 -0.0034 -0.0025 0.0115 -0.0049 -0.0003 52 N12 1s 0.0729 0.0413 -0.0558 -0.0963 -0.0059 -0.0101 0.0022 0.0050 0.0079 0.0089 53 N12 2px -0.1820 -0.1016 0.1398 0.2446 0.0120 0.0251 -0.0026 -0.0108 -0.0169 -0.0227 54 N12 2px -0.1807 -0.0978 0.1457 0.2429 -0.0009 0.0331 -0.0091 -0.0125 -0.0154 -0.0408 55 N12 2py -0.3099 -0.1730 0.2393 0.4172 0.0205 0.0418 -0.0104 -0.0210 -0.0335 -0.0468 56 N12 2py -0.3925 -0.2185 0.2960 0.5255 0.0281 0.0472 -0.0074 -0.0199 -0.0384 -0.0892 57 N12 2pz -0.2592 -0.1443 0.1991 0.3480 0.0168 0.0301 -0.0070 -0.0165 -0.0239 -0.0412 58 N12 2pz -0.3041 -0.1769 0.2290 0.4135 0.0388 0.0348 -0.0115 -0.0280 -0.0526 -0.0756 59 N3 2py 0.0024 0.0013 -0.0012 -0.0028 -0.0002 -0.0007 0.0005 -0.0021 -0.0021 -0.0036 60 N3 2py -0.0399 -0.0256 0.0212 0.0529 0.0163 -0.0041 -0.0008 0.0038 -0.0046 -0.0089 61 N45 1s 0.0159 -0.0535 -0.0405 0.0079 0.1186 -0.0130 -0.0015 -0.0043 -0.0152 -0.0110 62 N45 2px -0.0407 0.1313 0.1002 -0.0174 -0.2987 0.0319 0.0058 0.0077 0.0309 0.0275 63 N45 2px -0.0545 0.1230 0.1095 0.0012 -0.2916 0.0188 0.0069 0.0064 0.0384 0.0308 64 N45 2py -0.0696 0.2240 0.1713 -0.0302 -0.5112 0.0517 0.0049 0.0180 0.0619 0.0527 65 N45 2py -0.0920 0.2929 0.2153 -0.0392 -0.6545 0.0612 0.0060 0.0250 0.0626 0.0784 66 N45 2pz 0.0577 -0.1842 -0.1403 0.0243 0.4184 -0.0362 -0.0043 -0.0107 -0.0460 -0.0440 67 N45 2pz 0.0436 -0.2074 -0.1419 0.0512 0.4610 -0.0770 -0.0074 -0.0384 -0.0727 -0.0674 68 N6 2py 0.0005 -0.0021 -0.0013 0.0001 0.0039 -0.0018 0.0021 0.0007 0.0039 0.0024 69 N6 2py 0.0023 0.0351 0.0099 -0.0194 -0.0652 0.0138 0.0008 0.0054 -0.0042 0.0116 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0107 0.9947 0.9855 0.0216 0.0191 0.0182 0.0135 0.0092 0.0068 0.0062 1 FE1 2py 0.0003 -0.0009 0.0011 0.0076 0.0086 0.0175 -0.0001 0.0341 0.0087 0.0350 2 FE1 2py 0.0023 -0.0064 0.0080 0.0609 0.0708 0.1440 -0.0009 0.3019 0.0796 0.3279 3 FE1 2py -0.0051 0.0019 -0.0027 -0.0200 -0.0072 -0.0345 0.0006 -0.1777 -0.0664 -0.2612 4 FE1 2py 0.0104 0.0404 -0.0028 -0.0069 -0.1979 -0.3805 0.0068 -0.3334 -0.0138 -0.6207 5 FE1 2py 0.0256 -0.0372 0.0273 0.0122 0.0265 0.0161 0.0032 -0.0449 0.1293 0.0737 6 FE1 3d2- -0.6007 0.6011 0.1712 0.0814 -0.0153 -0.0247 -0.0037 -0.1706 -0.1931 0.3393 7 FE1 3d2- -0.1812 0.1753 0.0553 -0.0625 -0.0088 0.0045 0.0033 0.2256 0.2542 -0.6568 8 FE1 3d2- 0.0442 0.0001 0.0378 0.0807 0.0230 0.0426 -0.0049 0.0541 0.1369 0.0171 9 FE1 3d1- -0.1857 0.1864 -0.5982 -0.0632 0.0345 -0.0289 0.0027 -0.1093 0.4046 0.2575 10 FE1 3d1- -0.0542 0.0505 -0.1869 0.0291 -0.0576 0.0118 -0.0034 0.1571 -0.7335 -0.5667 11 FE1 3d1- 0.0279 -0.0874 0.0310 -0.0495 0.1224 0.2064 -0.0027 0.0591 -0.0633 0.2916 12 FE1 4f3- 0.0000 -0.0001 0.0001 0.0001 0.0001 0.0002 0.0098 0.0001 -0.0001 0.0003 13 FE1 4f2- -0.0004 0.0003 -0.0001 0.0048 -0.0002 0.0013 -0.0001 -0.0055 0.0034 0.0027 14 FE1 4f1- -0.0001 -0.0002 0.0002 -0.0026 0.0022 0.0058 0.0002 -0.0018 0.0131 0.0077 15 FE2 2py 0.0010 0.0016 0.0014 0.0178 -0.0055 -0.0200 0.0001 0.0315 0.0228 -0.0132 16 FE2 2py 0.0070 0.0115 0.0100 0.1429 -0.0439 -0.1632 0.0010 0.2736 0.2059 -0.1210 17 FE2 2py -0.0060 -0.0032 -0.0032 -0.0377 0.0164 0.0401 0.0017 -0.1676 -0.1556 0.0913 18 FE2 2py 0.0033 -0.0508 -0.0078 -0.3522 0.1136 0.5246 -0.0323 -0.4212 -0.3671 0.4078 19 FE2 2py 0.0328 0.0451 0.0181 0.0666 -0.0287 0.0016 -0.0096 -0.1193 0.0317 -0.0116 20 FE2 3d2- -0.5812 -0.5798 0.2761 0.0743 0.0208 0.1013 0.0010 -0.1338 0.0435 -0.2212 21 FE2 3d2- -0.1251 -0.1183 0.0647 -0.0708 -0.0205 -0.0972 -0.0006 0.2064 -0.1121 0.4110 22 FE2 3d2- 0.0458 0.0069 0.0227 -0.0556 -0.0038 -0.1303 -0.0157 0.1248 0.0875 0.1044 23 FE2 3d1- 0.2832 0.2810 0.5782 0.0703 -0.0135 0.0109 -0.0031 0.1037 -0.2309 0.0705 24 FE2 3d1- 0.0553 0.0508 0.1229 -0.0520 0.0182 -0.0129 0.0049 -0.1799 0.4521 -0.1691 25 FE2 3d1- -0.0376 -0.0927 -0.0344 -0.2451 0.0659 0.2015 -0.0264 -0.0294 -0.0772 0.2561 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0103 0.0000 -0.0001 0.0001 27 FE2 4f2- 0.0010 0.0008 -0.0002 -0.0048 -0.0001 -0.0022 0.0001 0.0090 0.0001 0.0043 28 FE2 4f1- -0.0004 -0.0001 -0.0005 -0.0007 -0.0017 -0.0047 0.0002 -0.0074 0.0129 0.0038 29 H23 1s -0.0376 -0.0074 -0.0425 -0.0371 -0.5356 0.2122 -0.0057 0.1751 -0.1001 0.0114 30 H23 1s -0.0768 -0.0093 -0.0671 -0.0957 -0.6547 0.2608 -0.0171 0.1465 -0.0565 -0.0083 31 O1 2py 0.0459 0.0022 -0.0676 0.6355 -0.0683 0.1958 -0.5520 -0.2019 0.0428 -0.0047 32 O1 2py 0.0393 0.0010 -0.0639 -0.3663 0.0563 -0.1416 0.5226 0.2510 -0.1251 0.0098 33 O1 2py -0.0401 -0.0052 -0.0427 -0.1775 0.0364 -0.0577 0.3435 0.1985 -0.1537 -0.0345 34 O1 3d2- 0.0010 -0.0003 -0.0012 0.0130 0.0080 -0.0031 0.0422 0.0599 -0.1062 -0.0029 35 O1 3d1- -0.0006 0.0008 0.0006 0.0099 -0.0044 -0.0083 -0.0045 -0.0027 0.0769 -0.1523 36 O23 1s -0.0871 -0.0061 -0.0643 0.1917 -0.3492 0.1294 -0.0016 1.1075 -0.0337 0.0765 37 O23 1s 0.1324 -0.0075 0.0853 -0.1544 0.2585 -0.0182 -0.0078 0.2362 0.1068 0.1104 38 O23 2px 0.0113 0.0087 0.1067 -0.7482 -0.4596 0.0192 -0.9119 -0.0020 0.1046 0.0297 39 O23 2px 0.0193 0.0032 0.1053 0.3683 0.0536 0.1049 0.8517 -0.0969 0.0839 0.0408 40 O23 2px 0.0290 -0.0005 0.0333 0.2066 -0.0294 0.0417 0.5407 0.0123 0.0847 0.0333 41 O23 2py 0.1124 0.0208 0.0482 0.0292 -0.9519 0.4328 0.5263 -0.4261 0.2388 0.0631 42 O23 2py 0.1132 0.0093 0.0532 -0.1268 0.2174 -0.1114 -0.5023 0.3556 -0.0673 0.0604 43 O23 2py -0.0316 -0.0150 -0.0278 -0.0659 0.0483 -0.0429 -0.3322 0.4476 -0.1668 0.0042 44 O23 2pz -0.0363 -0.1829 0.0042 0.2326 -0.4520 -1.0760 -0.0100 -0.1230 -0.0820 0.2597 45 O23 2pz -0.0213 -0.1624 0.0107 -0.0673 0.2593 0.5799 0.0140 0.1405 0.1309 -0.0816 46 O23 2pz -0.0020 -0.1166 0.0107 -0.1964 0.2226 0.2600 0.0137 0.2072 0.1580 -0.0675 47 O23 3d2- -0.0028 -0.0007 -0.0043 0.0030 -0.0557 0.0197 -0.0436 0.1273 -0.1811 -0.0292 48 O23 3d1- -0.0005 0.0055 -0.0005 0.0029 -0.0114 -0.0138 0.0046 -0.0342 -0.0105 -0.1288 49 O23 3d0 0.0010 0.0021 0.0036 -0.0071 0.0365 -0.0398 0.0002 0.0976 0.2164 0.0406 50 O23 3d1+ 0.0004 0.0021 -0.0010 -0.0110 -0.0006 0.0027 -0.0104 -0.0170 -0.0955 0.1023 51 O23 3d2+ 0.0028 0.0002 0.0012 0.0125 0.0434 -0.0155 -0.0694 -0.0011 -0.0172 0.0115 52 N12 1s 0.0090 -0.0122 0.0105 0.0155 0.0054 0.0234 -0.0002 0.0356 0.0167 0.0380 53 N12 2px -0.0324 0.0387 -0.0267 -0.0353 -0.0133 -0.0473 0.0088 -0.0479 -0.0297 -0.1374 54 N12 2px -0.0519 0.0461 -0.0531 -0.0400 -0.0408 -0.0448 -0.0140 -0.0079 -0.1622 -0.1957 55 N12 2py -0.0504 0.0626 -0.0531 -0.0549 -0.0332 -0.0984 -0.0039 -0.1080 -0.1055 -0.2286 56 N12 2py -0.0986 0.1155 -0.0965 -0.0365 -0.0639 -0.0833 0.0080 0.1045 -0.2023 -0.4148 57 N12 2pz -0.0404 0.0487 -0.0458 -0.0343 -0.0223 -0.0644 0.0004 -0.0853 -0.0987 -0.1730 58 N12 2pz -0.0753 0.1035 -0.0732 -0.0226 -0.0902 -0.1374 0.0011 0.0349 -0.1289 -0.4113 59 N3 2py 0.0028 -0.0021 -0.0033 0.0032 -0.0049 -0.0080 0.0045 -0.0125 -0.0250 0.0049 60 N3 2py -0.0047 0.0173 -0.0021 0.0122 0.0057 -0.0005 -0.0080 0.0595 0.0388 -0.0351 61 N45 1s 0.0149 0.0178 0.0118 0.0314 -0.0121 -0.0242 0.0003 0.0314 0.0589 -0.0320 62 N45 2px -0.0452 -0.0497 -0.0306 -0.0668 0.0194 0.0406 0.0105 -0.0423 -0.1286 0.0930 63 N45 2px -0.0584 -0.0536 -0.0414 -0.0131 0.0116 0.0817 0.0100 -0.0209 -0.1014 0.0157 64 N45 2py -0.0754 -0.0857 -0.0561 -0.1150 0.0430 0.1018 -0.0073 -0.0906 -0.2360 0.1445 65 N45 2py -0.1166 -0.1314 -0.0808 -0.0869 0.0179 0.0718 -0.0100 0.1045 -0.1340 0.1448 66 N45 2pz 0.0609 0.0668 0.0461 0.0719 -0.0277 -0.0722 0.0008 0.0766 0.1891 -0.1072 67 N45 2pz 0.0872 0.1137 0.0609 0.2026 -0.0488 -0.1215 0.0160 -0.0562 0.1412 -0.2100 68 N6 2py 0.0016 0.0004 -0.0014 0.0010 0.0044 0.0155 0.0061 -0.0091 -0.0071 -0.0082 69 N6 2py -0.0069 -0.0180 -0.0039 -0.0320 -0.0015 -0.0368 -0.0021 0.0700 0.0178 0.0611 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0054 0.0048 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py -0.0353 -0.0017 -0.0448 -0.0307 0.0046 -0.0135 0.0000 0.0039 0.0002 0.0309 2 FE1 2py -0.3320 -0.0186 -0.4339 -0.3058 0.0480 -0.1353 -0.0006 0.0323 0.0026 0.3368 3 FE1 2py 0.2807 0.0128 0.4139 0.3419 -0.0557 0.1562 0.0005 -0.0506 -0.0026 -0.4110 4 FE1 2py 0.4370 -0.0919 0.5001 -0.2457 -0.5440 0.2116 -0.0042 -0.1893 0.0092 0.4239 5 FE1 2py 0.1853 -0.1246 0.1510 -0.0265 0.2889 -0.0659 -0.0002 0.0359 -0.0007 0.0184 6 FE1 3d2- -0.0280 -0.3215 0.0660 0.0546 -0.0247 -0.0347 -0.0015 -0.0047 0.0004 0.1866 7 FE1 3d2- -0.0255 0.6663 -0.1150 -0.0997 -0.0472 0.0551 0.0039 0.0403 -0.0024 -0.4410 8 FE1 3d2- -0.0373 0.0561 -0.0933 0.0667 0.0013 -0.0335 -0.0023 0.0327 0.0004 0.3242 9 FE1 3d1- 0.2316 0.0309 -0.1528 -0.0387 -0.0268 0.0353 -0.0001 -0.0295 0.0006 -0.1061 10 FE1 3d1- -0.5163 0.0508 0.2865 0.1126 -0.1065 -0.1210 0.0010 0.1223 -0.0036 0.2359 11 FE1 3d1- -0.0425 -0.0230 -0.0403 0.2026 0.1260 -0.0626 -0.0018 -0.0929 0.0017 -0.3879 12 FE1 4f3- 0.0001 0.0000 0.0005 -0.0002 0.0010 -0.0006 0.0054 -0.0015 -0.0552 0.0000 13 FE1 4f2- 0.0016 0.0121 0.0016 0.0250 -0.0163 -0.0083 0.0007 0.0297 -0.0013 -0.0657 14 FE1 4f1- -0.0229 -0.0021 0.0223 0.0548 -0.0053 -0.0307 0.0005 0.0517 -0.0018 0.0643 15 FE2 2py 0.0164 -0.0433 0.0229 -0.0258 -0.0099 0.0134 0.0004 0.0097 -0.0004 -0.0108 16 FE2 2py 0.1501 -0.4039 0.2135 -0.2501 -0.0963 0.1380 0.0044 0.0918 -0.0037 -0.1181 17 FE2 2py -0.1274 0.3538 -0.2131 0.2806 0.1024 -0.1573 -0.0056 -0.1214 0.0048 0.1364 18 FE2 2py -0.2813 0.5444 -0.2816 -0.2264 0.1905 -0.4916 -0.0114 -0.3106 0.0088 -0.3136 19 FE2 2py -0.2219 0.0929 -0.1412 -0.0223 0.0121 0.3591 0.0087 0.1247 -0.0030 0.0941 20 FE2 3d2- 0.0180 -0.2164 -0.2830 0.0513 -0.0414 0.0266 0.0014 0.0100 -0.0007 -0.0771 21 FE2 3d2- 0.0530 0.4717 0.6003 -0.0851 0.0592 -0.1781 -0.0046 -0.0098 0.0010 0.1816 22 FE2 3d2- -0.0375 -0.0326 0.1641 0.0354 0.0081 0.0081 0.0024 0.0615 -0.0029 -0.1627 23 FE2 3d1- 0.3494 0.1605 -0.1482 0.0485 -0.0484 -0.0450 0.0005 0.0216 -0.0005 -0.0331 24 FE2 3d1- -0.7614 -0.3839 0.2218 -0.1452 0.1603 0.2917 0.0013 -0.0809 0.0027 0.0761 25 FE2 3d1- -0.0502 0.1201 0.0979 -0.2331 0.1118 -0.1758 0.0027 0.0494 -0.0023 -0.2608 26 FE2 4f3- 0.0004 0.0000 0.0003 -0.0004 0.0001 0.0001 -0.0603 0.0011 -0.0135 -0.0008 27 FE2 4f2- 0.0079 -0.0108 0.0024 -0.0355 0.0049 0.0302 0.0003 -0.0274 0.0013 -0.0207 28 FE2 4f1- -0.0022 0.0180 -0.0118 0.0414 -0.0124 -0.0128 0.0003 0.0318 -0.0013 0.0102 29 H23 1s 0.0911 -0.1674 -0.0784 -0.3804 0.0548 0.0683 -0.0011 -0.0380 -0.0002 -0.0598 30 H23 1s 0.0583 -0.1107 -0.0319 -0.2349 -0.0310 -0.0169 -0.0019 -0.0922 0.0016 -0.0584 31 O1 2py -0.0097 0.1701 0.1019 -0.0595 0.0049 -0.0282 0.0447 0.0598 0.0665 -0.0261 32 O1 2py 0.0168 -0.3071 -0.1886 0.1682 -0.0138 0.0459 -0.0807 -0.1019 -0.1176 0.0501 33 O1 2py 0.0354 -0.1722 -0.1200 0.0871 -0.1206 -0.1059 0.1057 0.0194 0.1383 -0.1299 34 O1 3d2- 0.0252 -0.1944 -0.1590 0.2478 -0.1125 -0.1122 0.3323 0.2873 0.4504 -0.2417 35 O1 3d1- 0.1478 0.0006 -0.1616 0.0234 0.0257 -0.1271 0.4656 -0.0397 -0.3269 0.6518 36 O23 1s 0.0412 0.0674 0.0594 0.5187 0.4556 0.4797 -0.0040 -0.6114 0.0229 0.1303 37 O23 1s 0.0214 -0.0397 0.0768 0.1820 0.4664 0.5450 -0.0050 -0.7946 0.0306 0.2186 38 O23 2px -0.0262 -0.1795 -0.0788 0.1849 -0.0657 -0.0327 0.0753 0.0443 0.1175 0.0357 39 O23 2px 0.0276 0.1016 0.0929 -0.5405 0.1615 0.1532 -0.1358 -0.1512 -0.2057 -0.0833 40 O23 2px 0.0109 0.0755 0.0744 -0.1132 0.0046 -0.0288 0.1808 -0.0746 0.2447 0.0408 41 O23 2py -0.0688 0.0568 0.0707 0.1812 -0.1002 -0.1198 -0.0412 0.1892 -0.0773 0.0076 42 O23 2py 0.0856 -0.4775 -0.2200 -0.5691 0.2470 0.3622 0.0726 -0.4548 0.1394 -0.0410 43 O23 2py 0.0970 -0.1941 -0.1186 -0.0240 -0.2313 -0.2204 -0.1129 -0.0957 -0.1412 -0.1852 44 O23 2pz -0.0478 0.2243 -0.3433 -0.0274 -0.0301 0.0277 0.0016 -0.0116 -0.0005 -0.0855 45 O23 2pz 0.5068 -0.3566 0.6272 0.0559 -0.0290 -0.0596 -0.0050 0.0103 0.0021 0.3147 46 O23 2pz 0.7115 -0.5411 0.9033 -0.0377 -0.0827 0.0617 0.0014 0.0139 -0.0011 -0.2447 47 O23 3d2- 0.0977 -0.1529 -0.1239 -0.6177 -0.0393 -0.1226 -0.3124 0.5707 -0.4818 -0.1727 48 O23 3d1- -0.3392 0.1595 -0.4743 0.0000 0.2470 -0.2394 -0.4728 -0.0319 0.3290 0.2115 49 O23 3d0 -0.1063 0.1955 0.1672 0.2583 -0.0718 -0.2559 0.0211 1.0076 -0.0375 0.2014 50 O23 3d1+ -0.3660 0.0914 -0.0842 -0.0302 0.1122 -0.0103 0.8104 -0.0539 -0.5732 -0.6230 51 O23 3d2+ -0.0249 -0.1386 -0.1146 0.6425 -0.1049 -0.0387 -0.5628 -0.0272 -0.8019 -0.1744 52 N12 1s -0.0579 0.0235 -0.0237 -0.0272 -0.2414 0.0215 -0.0005 -0.0253 0.0006 0.0108 53 N12 2px 0.0970 0.0037 0.0504 0.0316 0.3740 -0.0289 0.0021 0.0549 -0.0023 -0.0425 54 N12 2px -0.1383 0.1405 0.0554 -0.0490 -0.6673 0.0607 0.0280 -0.1577 -0.0729 -0.0719 55 N12 2py 0.1462 -0.0304 0.1108 0.0612 0.6573 -0.0555 0.0020 0.0973 -0.0023 -0.0230 56 N12 2py -0.2722 0.2544 0.0967 -0.0727 -1.2051 0.0973 -0.0217 -0.1711 0.0497 0.0972 57 N12 2pz 0.1063 -0.0363 0.1067 0.0617 0.5360 -0.0516 0.0016 0.0786 -0.0020 -0.0077 58 N12 2pz -0.1947 0.2158 0.0716 -0.1112 -1.0045 0.0920 -0.0029 -0.0943 0.0040 0.2611 59 N3 2py -0.0101 -0.0167 0.0099 0.0013 0.0041 -0.0023 0.0005 0.0011 -0.0003 0.0234 60 N3 2py -0.0144 0.0075 -0.0001 0.0023 -0.0262 -0.0034 0.0180 0.0454 -0.0454 0.1110 61 N45 1s 0.0040 -0.0584 0.0394 -0.0226 -0.0080 -0.2357 -0.0051 -0.0683 0.0018 -0.0371 62 N45 2px 0.0101 0.1520 -0.0382 0.0254 0.0174 0.3399 0.0065 0.1152 -0.0030 0.0645 63 N45 2px 0.1567 0.0890 0.0368 -0.0114 -0.0521 -0.6753 -0.1069 -0.2850 0.0122 -0.0515 64 N45 2py 0.0562 0.2529 -0.1077 0.0519 0.0254 0.5938 0.0137 0.2036 -0.0054 0.0986 65 N45 2py 0.2482 0.1676 0.1513 -0.0316 -0.0644 -1.3019 0.0224 -0.4259 0.0094 -0.2099 66 N45 2pz -0.0535 -0.2110 0.1112 -0.0531 -0.0148 -0.5006 -0.0110 -0.1712 0.0045 -0.0799 67 N45 2pz -0.1803 -0.1890 -0.1542 0.0894 0.0038 0.9918 0.0200 0.2640 -0.0066 0.2757 68 N6 2py 0.0191 -0.0047 -0.0215 0.0038 -0.0026 0.0070 -0.0003 0.0036 0.0000 -0.0058 69 N6 2py -0.0131 0.0130 0.0386 -0.0057 0.0125 -0.0443 -0.0505 0.0448 0.0005 -0.0572 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0024 0.0022 0.0021 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py -0.0047 -0.0602 -0.0432 -0.0109 0.0006 0.0006 0.0076 -0.0014 0.0215 -0.0155 2 FE1 2py -0.0484 -0.6868 -0.5283 -0.1291 0.0151 0.0071 0.0894 -0.0164 0.2629 -0.2282 3 FE1 2py 0.0665 0.8467 0.6805 0.1801 -0.0112 -0.0102 -0.1277 0.0221 -0.3645 0.4229 4 FE1 2py 0.0216 -0.1705 -0.5262 -0.0569 -0.2199 0.0289 0.3386 -0.0137 0.3967 -1.6228 5 FE1 2py -0.0703 -0.0442 -0.0701 0.0257 -0.0479 -0.0007 0.0308 0.0049 -0.0199 -0.0519 6 FE1 3d2- -0.1081 0.1136 0.0436 -0.0093 0.0038 0.0000 -0.0034 0.0036 -0.0481 -0.1252 7 FE1 3d2- 0.2635 -0.3591 -0.1301 -0.0034 0.0082 -0.0022 -0.0106 -0.0104 0.1340 0.5000 8 FE1 3d2- -0.1413 0.1608 0.0582 0.0390 0.0681 -0.0025 -0.0712 0.0036 -0.1194 -0.1730 9 FE1 3d1- 0.0526 0.0663 0.0496 0.0124 -0.0072 0.0011 0.0150 -0.0004 0.0145 -0.2151 10 FE1 3d1- -0.1281 -0.2841 -0.1478 -0.0729 0.0476 -0.0056 -0.0693 -0.0007 -0.0289 0.8495 11 FE1 3d1- 0.0355 -0.1466 0.0830 0.0224 0.1075 -0.0093 -0.0713 0.0007 -0.0139 -0.5036 12 FE1 4f3- -0.0003 -0.0099 0.0099 0.0058 0.0070 0.0492 -0.0147 0.9940 0.0634 0.0001 13 FE1 4f2- 0.0738 -0.2014 -0.1630 -0.0553 0.2928 -0.0296 -0.3663 0.0458 -0.8123 -0.1160 14 FE1 4f1- -0.0610 -0.5786 0.7270 0.3044 -0.0517 0.0039 0.0502 -0.0110 -0.0456 -0.0548 15 FE2 2py -0.0249 -0.0155 0.0229 -0.0627 0.0316 -0.0027 -0.0286 -0.0020 0.0228 0.0110 16 FE2 2py -0.2736 -0.1677 0.2654 -0.7391 0.3760 -0.0318 -0.3414 -0.0242 0.2796 0.1568 17 FE2 2py 0.3403 0.2148 -0.3263 0.9102 -0.4988 0.0423 0.4514 0.0318 -0.3634 -0.2819 18 FE2 2py -0.3434 0.0307 0.2743 -0.2249 0.5425 -0.0434 -0.4587 -0.0216 0.1776 0.9198 19 FE2 2py -0.0688 0.0198 0.0719 -0.0255 0.0216 0.0005 -0.0177 -0.0031 -0.0118 0.0797 20 FE2 3d2- -0.2519 -0.0049 -0.0546 0.0777 -0.0229 0.0071 0.0725 0.0050 -0.0575 0.0591 21 FE2 3d2- 0.6086 -0.0294 0.1447 -0.2677 0.0667 -0.0190 -0.2018 -0.0155 0.1755 -0.1990 22 FE2 3d2- -0.2959 0.0247 -0.0944 0.0403 -0.0658 0.0129 0.1890 0.0133 -0.0447 -0.3931 23 FE2 3d1- -0.1458 -0.0289 0.0189 -0.0688 0.0134 0.0017 0.0147 -0.0004 0.0054 -0.0796 24 FE2 3d1- 0.3373 0.1366 -0.0578 0.2904 -0.0449 -0.0025 -0.0177 0.0039 -0.0533 0.2951 25 FE2 3d1- -0.3002 -0.0338 0.0435 0.0675 0.1241 -0.0075 -0.0300 0.0051 -0.0430 -0.0715 26 FE2 4f3- -0.0018 -0.0008 -0.0005 -0.0017 -0.0036 -0.9920 0.0894 0.0502 -0.0023 0.0003 27 FE2 4f2- -0.1494 0.0463 -0.0985 0.5127 0.1106 -0.0696 -0.7353 -0.0312 0.3343 -0.0595 28 FE2 4f1- -0.0496 -0.0685 -0.0053 -0.2680 -0.8632 -0.0300 -0.3812 0.0094 -0.1002 0.0219 29 H23 1s 0.1311 0.0722 0.0577 0.0817 -0.0548 0.0014 0.0168 0.0041 -0.0569 -0.0623 30 H23 1s 0.0666 0.1466 -0.1518 0.0135 0.1634 0.0005 0.0106 -0.0069 0.1699 0.3370 31 O1 2py 0.0924 -0.0256 -0.0147 -0.0321 0.0298 -0.0122 -0.0256 0.0053 0.0626 -0.0337 32 O1 2py -0.1880 0.0433 0.0410 0.0710 -0.0748 0.0182 0.0536 -0.0017 -0.1453 0.1012 33 O1 2py 0.2717 -0.0454 0.0364 -0.0179 -0.0146 0.0230 -0.0287 -0.0317 -0.0186 0.1932 34 O1 3d2- 0.5196 -0.0318 -0.0072 0.0024 0.0251 -0.0368 -0.0756 0.0164 0.1773 -0.0445 35 O1 3d1- 0.2283 0.1285 0.1189 -0.0473 0.0780 -0.0411 -0.1308 -0.0217 -0.0238 0.1399 36 O23 1s -0.3495 0.5839 0.0912 0.4697 -0.1467 0.0136 0.1585 0.0186 -0.2070 -0.5267 37 O23 1s -0.5741 0.7501 0.0773 0.5755 -0.1383 0.0124 0.1698 0.0137 -0.1122 -0.8215 38 O23 2px -0.0944 -0.0680 -0.0032 -0.0515 -0.0067 -0.0149 0.0028 0.0176 -0.0261 0.0133 39 O23 2px 0.2117 0.2790 -0.0104 0.1879 0.0282 0.0195 0.0211 -0.0214 0.0772 -0.1857 40 O23 2px -0.1568 0.1567 -0.0310 0.0911 0.0007 0.0485 0.0616 -0.0442 -0.0499 -0.3303 41 O23 2py 0.0192 -0.1672 -0.0325 -0.1577 0.0540 0.0038 -0.0548 -0.0158 0.0788 -0.0371 42 O23 2py -0.0076 0.5671 0.0578 0.4768 -0.1127 0.0027 0.1577 0.0267 -0.1573 -0.1355 43 O23 2py 0.2788 0.1847 0.0375 0.1034 -0.0101 -0.0179 0.0471 0.0416 -0.1085 -0.1488 44 O23 2pz -0.0616 -0.0874 -0.0371 0.1109 0.0479 -0.0025 -0.0174 0.0021 -0.0405 0.2910 45 O23 2pz 0.1785 0.2500 0.0715 -0.3058 -0.1985 0.0166 0.1551 -0.0061 0.1550 -1.3248 46 O23 2pz -0.0415 -0.2506 -0.3523 0.1534 -0.1888 0.0092 0.2368 0.0184 0.0140 -1.2248 47 O23 3d2- 0.3395 0.2457 0.1306 0.2673 -0.1487 0.0313 0.0348 -0.0209 -0.1141 -0.1780 48 O23 3d1- 0.0540 0.4952 0.5431 -0.4137 0.1700 0.0037 -0.2499 0.0188 0.0324 -0.6284 49 O23 3d0 -0.5363 0.2118 -0.1045 0.0747 0.0684 0.0074 0.0747 0.0026 -0.0069 -0.0718 50 O23 3d1+ -0.2330 0.1362 0.1745 -0.1850 0.0062 -0.0461 0.0171 -0.0408 0.0403 -0.5267 51 O23 3d2+ 0.4045 -0.1809 -0.0887 -0.1491 0.1135 0.0352 -0.1141 -0.0680 0.2656 0.0501 52 N12 1s -0.0022 0.0489 0.0340 0.0069 -0.0063 -0.0001 -0.0012 0.0011 -0.0161 0.0210 53 N12 2px 0.0242 -0.1088 -0.0749 -0.0147 0.0051 0.0013 0.0035 0.0000 0.0381 -0.0553 54 N12 2px 0.0474 -0.0353 -0.0338 -0.0220 -0.0052 0.0025 0.0278 0.0379 0.0621 -0.0804 55 N12 2py 0.0100 -0.1961 -0.1463 -0.0333 0.0065 0.0006 0.0164 -0.0070 0.0790 -0.1674 56 N12 2py -0.0089 0.0373 -0.0240 0.0126 -0.0231 0.0025 0.0367 -0.0192 0.0110 0.1112 57 N12 2pz -0.0007 -0.1541 -0.0997 -0.0246 0.0087 0.0000 0.0032 -0.0037 0.0486 -0.0980 58 N12 2pz -0.0131 0.0476 -0.0122 0.0009 -0.0395 0.0052 0.0361 -0.0036 0.0429 -0.0179 59 N3 2py -0.0144 -0.0025 -0.0067 -0.0037 -0.0013 0.0011 0.0047 0.0014 0.0069 -0.0212 60 N3 2py -0.0446 0.0513 0.0208 0.0242 -0.0062 0.0012 -0.0069 0.0243 -0.0418 0.1407 61 N45 1s -0.0169 0.0033 -0.0111 0.0355 -0.0151 0.0009 0.0114 0.0009 -0.0146 0.0141 62 N45 2px 0.0649 -0.0138 0.0358 -0.0829 0.0379 -0.0056 -0.0370 -0.0041 0.0382 -0.0081 63 N45 2px 0.0536 -0.0086 0.0213 -0.0390 0.0566 -0.0360 -0.0709 -0.0052 0.0419 0.1613 64 N45 2py 0.0398 -0.0283 0.0612 -0.1529 0.0809 -0.0057 -0.0720 -0.0048 0.0689 0.0172 65 N45 2py -0.1235 0.0175 0.0227 -0.0116 0.0495 0.0162 -0.0448 -0.0037 0.0112 0.0395 66 N45 2pz -0.0156 0.0283 -0.0433 0.1195 -0.0486 0.0043 0.0441 0.0039 -0.0491 -0.0026 67 N45 2pz 0.2113 0.0292 -0.0245 0.0364 -0.0757 0.0091 0.0638 0.0012 -0.0335 -0.1178 68 N6 2py -0.0363 -0.0025 -0.0001 -0.0054 0.0081 -0.0015 -0.0042 -0.0009 0.0017 0.0171 69 N6 2py -0.1068 0.0159 -0.0046 0.0238 -0.0218 -0.0158 0.0421 0.0050 -0.0295 -0.1147 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py 0.0022 -0.0042 -0.0033 -0.0034 -0.0003 0.0012 -0.0017 -0.0017 0.0019 0.0008 2 FE1 2py 0.0117 -0.0563 -0.0480 -0.0376 -0.0400 0.0422 -0.0489 -0.0510 0.0551 -0.0123 3 FE1 2py -0.0236 0.0901 0.1506 0.0600 0.0692 -0.0846 0.0956 0.1042 -0.1122 0.0098 4 FE1 2py -0.0162 0.3709 -1.6674 -0.0299 -0.1934 0.4679 -0.0046 -0.1580 0.1229 0.2002 5 FE1 2py 0.0558 -0.0921 0.1080 -0.0579 -0.0219 0.1376 0.0413 0.0244 -0.0363 -0.0315 6 FE1 3d2- -0.0307 -0.0111 0.0083 0.0384 0.0215 0.0870 0.0170 0.0135 -0.0211 -0.0192 7 FE1 3d2- 0.1627 -0.0396 0.0706 -0.2048 -0.0748 -0.3543 -0.1073 -0.0838 0.1233 0.0564 8 FE1 3d2- -0.6502 -0.1428 0.5380 0.4331 0.2636 1.0553 0.2604 0.2311 -0.3365 -0.0176 9 FE1 3d1- -0.0749 0.0479 -0.0620 0.0389 -0.0080 -0.0601 0.0113 0.0141 -0.0145 0.0219 10 FE1 3d1- 0.3215 -0.3372 0.3808 -0.2476 0.0225 0.2163 -0.1200 -0.1188 0.1363 -0.0949 11 FE1 3d1- -0.4118 0.0504 1.0127 0.2490 0.1564 -1.2523 0.1425 0.3537 -0.3234 -0.2504 12 FE1 4f3- 0.0001 -0.0012 0.0012 0.0004 -0.0015 -0.0016 0.0189 0.0050 0.0182 -0.0024 13 FE1 4f2- -0.0039 0.0587 -0.1172 0.0204 -0.0440 -0.0080 0.0007 -0.0075 0.0047 -0.0011 14 FE1 4f1- -0.0091 0.0772 -0.0786 0.0510 0.0085 0.0392 0.0066 -0.0020 0.0003 0.0063 15 FE2 2py -0.0083 -0.0035 0.0053 0.0006 0.0006 -0.0012 -0.0018 -0.0011 0.0017 0.0034 16 FE2 2py -0.1638 -0.0563 0.0503 0.0286 -0.0198 -0.0730 -0.0428 -0.0263 0.0287 -0.0944 17 FE2 2py 0.3131 0.0643 -0.1250 -0.1005 0.0285 0.1438 0.0915 0.0554 -0.0637 0.1675 18 FE2 2py -1.4808 0.7960 0.8538 1.2042 -0.1136 -0.5586 -0.0951 0.0827 -0.0754 -0.4822 19 FE2 2py 0.0117 -0.1681 -0.0486 -0.0410 -0.1293 -0.1516 0.0694 0.0895 -0.1550 -0.4191 20 FE2 3d2- -0.1112 -0.0112 -0.0455 0.0206 0.0930 -0.0562 0.0138 0.0233 -0.0230 -0.0101 21 FE2 3d2- 0.4893 -0.0709 0.1693 -0.1764 -0.3588 0.2200 -0.0802 -0.1156 0.1205 -0.0013 22 FE2 3d2- -0.3559 -0.3170 -0.7530 0.1024 1.2883 -0.6363 0.2650 0.3027 -0.3089 0.4145 23 FE2 3d1- 0.2380 -0.0663 0.0165 -0.0267 0.0355 -0.0474 -0.0141 -0.0042 0.0089 -0.0324 24 FE2 3d1- -0.9595 0.4392 -0.0808 0.2484 -0.1234 0.1842 0.1104 0.0737 -0.1032 0.1377 25 FE2 3d1- 0.5275 0.2257 0.8052 0.9214 0.7436 -1.2243 -0.3200 -0.0813 0.2015 0.1272 26 FE2 4f3- 0.0003 0.0001 -0.0011 -0.0004 -0.0008 0.0001 -0.0090 -0.0088 -0.0141 -0.0018 27 FE2 4f2- 0.0892 -0.0864 -0.0368 -0.0757 0.0400 0.0119 0.0091 0.0054 -0.0062 0.0007 28 FE2 4f1- -0.0481 0.0811 -0.0059 0.0749 0.0191 -0.0198 0.0021 0.0071 -0.0056 0.0003 29 H23 1s 0.0367 1.3881 0.2370 -1.1121 0.3664 0.0538 0.3400 0.2862 -0.3338 -0.0956 30 H23 1s 0.7836 1.0890 -1.1105 2.5981 -0.4750 0.1707 0.6239 0.5854 -0.7233 0.5665 31 O1 2py -0.0619 0.0457 -0.0420 0.0811 0.2783 0.0423 -0.1167 0.0673 0.1080 0.2304 32 O1 2py 0.1876 -0.1676 0.1556 -0.2944 -0.7160 -0.1089 0.2925 -0.1408 -0.2828 -0.6748 33 O1 2py 0.3803 0.1380 0.1228 -0.2987 0.0360 -0.0231 -0.4392 0.2612 0.4838 0.7453 34 O1 3d2- -0.1030 0.0850 -0.0587 0.1008 -0.0551 -0.0263 -0.0188 -0.0733 0.0282 0.0040 35 O1 3d1- -0.0641 0.0106 0.0377 0.0275 0.0467 -0.0995 0.0217 0.0245 0.0288 -0.0002 36 O23 1s -1.2254 0.3660 -0.2862 0.2729 -0.0259 -0.1945 -0.6386 -0.5901 0.7046 0.0750 37 O23 1s -1.9967 0.7406 -0.4707 0.3348 -0.0945 -0.4456 -1.4647 -1.3639 1.6325 0.0842 38 O23 2px 0.0539 -0.3387 0.1727 -0.3565 -0.2358 -0.0333 -0.1931 0.1282 0.1267 -0.2743 39 O23 2px -0.4124 1.3829 -0.6393 1.1155 0.6786 0.1210 0.5817 -0.1978 -0.4309 0.8539 40 O23 2px -0.4773 0.1243 -0.3036 0.4343 0.1331 0.1851 -0.1092 1.1517 -0.1848 -0.5382 41 O23 2py -0.0445 -0.4865 0.2652 -0.4276 0.2379 -0.0231 -0.1645 -0.3122 0.2175 0.0409 42 O23 2py -0.3095 2.0441 -0.9164 1.2781 -0.4708 0.0976 0.6392 0.9623 -0.7867 -0.0205 43 O23 2py -0.1135 0.5142 -0.0756 0.2632 0.7226 0.1730 0.4599 -0.2327 -0.3839 0.9696 44 O23 2pz -0.2121 0.1421 0.5350 0.1872 0.0167 -0.0390 -0.0610 -0.0108 0.0321 0.0570 45 O23 2pz 0.8642 -0.4285 -1.8072 -0.6562 -0.0956 0.2484 0.1777 -0.0015 -0.0710 -0.1057 46 O23 2pz 0.5317 0.2246 0.6002 0.1965 0.8423 -0.9851 -0.2266 -0.0830 0.2828 1.0053 47 O23 3d2- -0.4880 -0.5797 -0.1072 0.3482 -0.2062 -0.0452 -0.1272 -0.0559 0.1102 -0.0373 48 O23 3d1- 0.3057 -0.0108 -0.0321 -0.0076 -0.0084 0.0276 -0.0319 -0.0238 -0.0203 0.0468 49 O23 3d0 -0.0880 0.6138 -0.0511 -0.1141 -0.0511 -0.0022 0.1063 0.0915 -0.1133 -0.1164 50 O23 3d1+ 0.2487 -0.0241 -0.0552 -0.0345 -0.0607 0.1268 0.0480 0.0125 0.0663 0.0236 51 O23 3d2+ 0.1653 0.4300 -0.0153 -0.0874 0.0363 -0.0005 -0.0157 0.0657 0.0129 0.0088 52 N12 1s 0.0307 0.0036 0.0029 -0.0210 -0.0181 -0.0172 -0.0104 -0.0018 0.0002 -0.0007 53 N12 2px -0.0548 -0.0198 0.1373 0.0809 0.1564 0.4672 -0.4923 0.2615 -0.4237 -0.2191 54 N12 2px 0.1351 0.0985 -0.2400 -0.0897 -0.0483 -0.1332 -0.5330 0.0524 -0.2536 -0.2665 55 N12 2py -0.0864 0.0244 -0.1147 0.0334 0.0695 0.1430 0.2397 -0.2538 0.3608 -0.1897 56 N12 2py 0.1670 0.0698 -0.4038 -0.1355 0.0105 0.0485 0.0507 -0.3397 0.5165 -0.0940 57 N12 2pz -0.0778 -0.0941 0.2910 -0.0119 -0.1144 -0.4912 0.1385 0.2483 -0.2852 0.3504 58 N12 2pz 0.1437 0.0000 -0.2414 -0.0919 -0.2035 0.1076 -0.0076 -0.0406 0.0217 0.4446 59 N3 2py 0.0120 0.0508 -0.2464 -0.0839 -0.1190 -0.2062 -0.4619 -0.0242 -0.0153 0.1639 60 N3 2py -0.0254 -0.0174 -0.0764 -0.0236 0.0372 0.2277 -0.3530 -0.0632 -0.0378 0.2562 61 N45 1s 0.0296 0.0036 0.0111 -0.0218 -0.0314 0.0081 0.0034 0.0027 0.0029 0.0125 62 N45 2px -0.0355 -0.0756 -0.1589 -0.0265 0.2737 -0.1543 0.0794 0.6309 0.2998 -0.3110 63 N45 2px -0.0470 0.1381 0.1918 -0.0141 -0.3647 0.1839 -0.0042 0.3611 0.3879 -0.4228 64 N45 2py -0.1348 0.0473 0.0477 0.1072 0.1162 -0.1276 -0.1315 -0.3735 -0.1266 -0.2298 65 N45 2py 0.1409 0.1705 0.3639 0.2356 -0.0980 -0.1062 -0.2869 -0.4122 0.0579 -0.2265 66 N45 2pz 0.0833 0.1504 0.1667 0.2418 0.2115 -0.3129 -0.2182 -0.1049 0.1850 -0.4681 67 N45 2pz -0.0131 -0.0857 -0.1938 -0.1880 -0.0904 0.2348 0.0141 0.0181 -0.0529 -0.5969 68 N6 2py -0.0407 0.0860 0.1543 0.0676 -0.2053 0.1141 -0.1139 0.1487 0.4135 0.1819 69 N6 2py 0.1005 -0.0428 0.0140 0.1219 0.2529 -0.1702 -0.0439 0.1604 0.2998 0.2851 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py -0.0007 -0.0049 0.0015 -0.0093 -0.0068 0.0033 0.0051 0.0070 -0.0321 -0.0166 2 FE1 2py 0.0120 0.1053 -0.0157 0.2174 0.0690 -0.0123 -0.0002 -0.0060 0.0065 0.0108 3 FE1 2py -0.0199 -0.1946 0.0264 -0.4943 -0.1564 0.0291 0.0066 0.0163 -0.0436 -0.0488 4 FE1 2py 0.1215 0.8106 -0.5979 2.2559 0.9885 0.1235 0.0532 -0.2250 0.1254 0.4720 5 FE1 2py 0.0989 0.6247 -0.0626 0.5768 0.4553 0.4971 -0.2110 0.2911 0.3820 -0.2920 6 FE1 3d2- -0.0091 -0.0304 0.0079 0.0266 -0.0498 0.0609 -0.0010 -0.0021 0.0182 -0.0026 7 FE1 3d2- 0.0490 0.1763 -0.0197 -0.1497 0.2798 -0.3671 0.0084 0.0003 -0.1024 0.0148 8 FE1 3d2- -0.1308 -0.4626 -0.1652 0.0382 -2.1878 2.1479 0.0087 0.1626 0.0712 -0.1795 9 FE1 3d1- -0.0031 -0.0245 0.0019 -0.0170 0.0278 -0.0349 -0.0079 0.0116 0.0168 -0.0088 10 FE1 3d1- 0.0208 0.1543 0.0037 0.0680 -0.1857 0.1497 0.0431 -0.0603 -0.1098 0.0387 11 FE1 3d1- 0.0230 -0.0179 0.6034 -2.1634 1.1928 -0.9267 -0.0561 -0.0863 0.3730 -0.3998 12 FE1 4f3- 0.0229 -0.0058 0.0014 0.0017 -0.0018 0.0007 -0.0205 -0.0059 -0.0024 0.0015 13 FE1 4f2- -0.0083 -0.0172 0.0135 0.0636 0.0163 -0.0042 -0.0035 0.0113 -0.0060 0.0058 14 FE1 4f1- 0.0004 0.0023 -0.0023 0.0472 -0.0010 -0.0043 0.0057 -0.0189 0.0032 0.0109 15 FE2 2py 0.0012 0.0059 -0.0096 0.0030 0.0091 0.0050 0.0012 0.0132 -0.0334 0.0005 16 FE2 2py -0.0358 -0.0958 0.1940 -0.0431 -0.0767 -0.0171 0.0001 -0.0073 0.0042 -0.0099 17 FE2 2py 0.0700 0.1774 -0.4372 0.0868 0.1801 0.0364 0.0034 0.0263 -0.0414 0.0334 18 FE2 2py -0.2841 -0.7333 1.9515 -0.9178 -1.0474 0.0883 0.0367 -0.2652 0.1694 -0.3727 19 FE2 2py -0.1972 -0.5464 0.5159 -0.1817 -0.3493 0.4838 -0.0140 0.3222 -0.0612 0.3500 20 FE2 3d2- 0.0015 0.0312 0.0289 0.0087 0.0522 0.0596 -0.0011 0.0005 0.0134 0.0115 21 FE2 3d2- -0.0114 -0.1594 -0.1588 -0.0220 -0.2766 -0.3454 0.0074 -0.0133 -0.0750 -0.0644 22 FE2 3d2- 0.0109 0.2702 0.2369 -0.0503 2.2279 1.8697 -0.0470 0.3619 -0.0669 0.2821 23 FE2 3d1- -0.0082 -0.0169 0.0231 -0.0063 0.0302 0.0215 0.0023 -0.0078 -0.0092 -0.0161 24 FE2 3d1- 0.0485 0.1284 -0.0965 0.0131 -0.1881 -0.0772 -0.0137 0.0372 0.0771 0.0854 25 FE2 3d1- -0.1910 -0.1802 2.1069 -0.7977 1.0247 0.6551 -0.0669 0.2588 -0.3529 -0.5631 26 FE2 4f3- 0.0245 -0.0053 0.0009 0.0002 -0.0011 0.0003 0.0179 0.0062 0.0042 -0.0017 27 FE2 4f2- 0.0015 -0.0172 -0.0559 -0.0069 0.0175 -0.0009 0.0038 -0.0106 0.0037 0.0080 28 FE2 4f1- -0.0016 -0.0001 0.0318 -0.0046 -0.0050 -0.0053 0.0029 -0.0146 0.0059 -0.0063 29 H23 1s -0.0140 -0.1589 -0.0578 -0.1428 0.0297 0.6750 -0.2153 0.4558 0.4152 0.0648 30 H23 1s 0.0940 0.3771 -0.5380 -0.3050 -0.0094 -0.8363 0.9893 -2.0110 -1.7044 -0.2103 31 O1 2py 0.2051 -0.0912 0.0427 0.0413 -0.0481 -0.0338 -0.0098 0.0334 -0.0034 -0.0023 32 O1 2py -0.5378 0.2688 -0.2219 -0.2147 0.1575 -0.0457 0.0451 -0.1751 0.0504 0.0161 33 O1 2py 1.5173 -0.3643 -0.5349 -0.4966 -0.1925 -2.2630 0.0407 -0.1188 -0.2176 -0.1003 34 O1 3d2- -0.1209 0.0150 0.1442 0.1364 -0.0032 0.0975 -0.0113 0.0277 -0.0085 -0.0007 35 O1 3d1- -0.0035 0.0126 0.0755 -0.0771 0.1224 -0.0057 -0.0467 -0.0125 -0.0115 0.0078 36 O23 1s -0.1220 -0.1035 1.1950 1.1487 -0.1544 -0.5610 -0.0624 0.0425 -0.0047 -0.0292 37 O23 1s -0.2942 -0.2563 2.8881 2.7555 -0.3546 -1.1713 -0.2981 0.4079 0.1703 -0.0623 38 O23 2px 0.3205 -0.0162 0.0194 -0.0113 0.0405 -0.0161 0.0203 -0.0518 -0.0125 -0.0037 39 O23 2px -0.8875 0.0172 0.1106 0.2044 -0.1432 0.2868 -0.0576 0.1696 -0.0204 0.0106 40 O23 2px 2.1864 -0.2773 0.3714 0.1933 0.1490 2.0986 0.5777 -1.0622 -0.6448 -0.0353 41 O23 2py -0.1964 0.0005 0.0312 0.0459 -0.0255 -0.1366 0.0063 -0.0247 -0.0261 -0.0094 42 O23 2py 0.5204 -0.0092 -0.0012 -0.0222 0.0676 0.5268 0.0289 -0.0397 0.0699 0.0408 43 O23 2py -1.1809 0.2857 -1.1076 -0.8311 -0.1281 -1.2269 1.0124 -2.1927 -1.6766 -0.1970 44 O23 2pz 0.0853 0.4314 0.1139 -0.1291 -0.0807 0.0231 -0.0013 -0.0003 0.0118 -0.0293 45 O23 2pz -0.2329 -1.2451 -0.6610 0.8066 0.4920 -0.0954 0.0118 0.0144 -0.0565 0.2020 46 O23 2pz 0.8350 4.1097 0.0095 0.3228 3.7054 -0.0036 -0.1607 0.1231 0.2031 0.0440 47 O23 3d2- 0.0939 0.0207 0.0594 0.0639 0.0072 -0.1068 -0.0013 -0.0068 0.0281 0.0056 48 O23 3d1- 0.0344 0.1407 -0.0758 0.0977 0.1306 -0.0006 0.0387 0.0220 0.0208 -0.0067 49 O23 3d0 0.0002 0.0101 0.0107 0.0081 0.0091 -0.0981 -0.0042 -0.0371 0.0774 0.0136 50 O23 3d1+ 0.0099 0.0669 -0.1328 0.1480 -0.0688 0.0080 -0.0843 -0.0258 -0.0021 0.0008 51 O23 3d2+ 0.1468 -0.0581 0.1614 0.1279 -0.0079 0.1880 -0.0077 0.0406 -0.0217 -0.0065 52 N12 1s -0.0067 -0.0197 0.0277 -0.0885 -0.0053 0.0291 0.2666 -0.2015 -1.0245 0.7360 53 N12 2px -0.2379 -0.0506 0.0906 -0.0089 0.3097 -0.1552 -0.5863 0.1511 -0.2615 0.0044 54 N12 2px -0.2952 0.0673 0.1706 -0.0641 0.9235 -0.7877 0.8815 -0.3157 0.3029 0.0831 55 N12 2py 0.1539 0.1307 0.0559 -0.4849 -0.0359 0.1599 0.2866 0.1867 -0.0838 -0.0030 56 N12 2py 0.2206 0.3053 0.0100 0.1055 0.2013 -0.0438 -0.3441 -0.3619 -0.0776 0.2210 57 N12 2pz -0.0252 -0.1563 -0.1310 0.3832 -0.1920 0.0403 0.1403 -0.3978 0.0392 0.2048 58 N12 2pz -0.0472 -0.2672 -0.2525 0.9697 -0.6539 0.1380 -0.1209 0.5176 -0.3070 -0.1002 59 N3 2py -0.0973 0.1845 -0.0839 -0.2996 -0.2697 0.2142 -0.2722 -0.2659 0.1047 0.0396 60 N3 2py -0.1293 0.1992 -0.1771 0.0680 -0.6774 0.6311 0.3828 0.4617 -0.1794 -0.0403 61 N45 1s 0.0065 0.0351 -0.0615 0.0345 0.0329 0.0412 0.0701 -0.2426 -0.6206 -1.2017 62 N45 2px -0.3055 0.2730 -0.0621 0.1026 -0.2979 -0.1181 0.4024 0.5020 -0.1288 -0.1276 63 N45 2px -0.3065 0.2424 -0.1461 0.1363 -0.8830 -0.6416 -0.5637 -0.9298 0.2060 0.0752 64 N45 2py 0.1873 -0.1970 -0.5191 0.1063 0.1094 0.1865 -0.2959 -0.0168 -0.1647 -0.0648 65 N45 2py 0.1142 -0.3726 0.0656 -0.0420 -0.2118 -0.0761 0.4453 -0.0634 0.1678 -0.1856 66 N45 2pz -0.0194 -0.1021 -0.4562 0.1639 -0.1316 -0.0013 -0.1117 0.4390 -0.1548 0.1683 67 N45 2pz 0.0185 -0.1197 -0.9966 0.3178 -0.4971 -0.0344 0.1727 -0.6364 0.3719 0.0432 68 N6 2py -0.2211 -0.2330 -0.2312 -0.0442 0.3224 0.1733 0.3145 -0.1411 0.2271 -0.0044 69 N6 2py -0.2637 -0.3001 0.1264 -0.1475 0.6554 0.5132 -0.4809 0.3166 -0.3948 -0.0246 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0179 0.0404 0.0230 0.0914 -0.0556 0.1301 -0.2144 1.1438 -0.4168 2 FE1 2py -0.0003 0.0040 0.0041 0.0235 -0.0088 0.0864 -0.1464 0.7822 -0.3051 3 FE1 2py -0.0230 0.0423 0.0191 0.0618 -0.0578 -0.0509 0.0867 -0.4573 0.2186 4 FE1 2py 0.0318 0.0432 -0.0639 -0.4768 0.3941 -0.6646 -0.0732 0.3376 -0.5569 5 FE1 2py 0.0648 -0.1741 -0.0778 -0.0478 -0.0143 1.9376 0.9334 -0.9148 -2.7362 6 FE1 3d2- -0.0008 -0.0013 0.0000 -0.0058 0.0002 0.0016 0.0014 -0.0014 -0.0030 7 FE1 3d2- 0.0145 -0.0184 -0.0252 0.0478 0.0046 -0.0021 -0.0017 0.0133 0.0147 8 FE1 3d2- -0.2610 0.6344 1.3180 -0.3002 -0.4681 -0.5357 -0.1959 0.0946 0.6647 9 FE1 3d1- -0.0024 0.0007 -0.0040 -0.0015 0.0027 0.0033 -0.0023 -0.0025 -0.0027 10 FE1 3d1- 0.0212 -0.0161 0.0627 0.0071 -0.0284 -0.0056 0.0142 0.0231 0.0245 11 FE1 3d1- -0.1420 0.0264 -1.1349 0.7756 -0.0831 -0.2834 -0.0606 0.0608 0.6682 12 FE1 4f3- 0.0168 0.0085 -0.0004 -0.0003 0.0002 0.0003 -0.0006 0.0004 0.0012 13 FE1 4f2- 0.0039 -0.0065 0.0088 -0.0038 0.0026 -0.0018 -0.0035 0.0025 0.0023 14 FE1 4f1- 0.0019 -0.0014 -0.0094 0.0032 -0.0005 -0.0024 -0.0021 -0.0009 -0.0008 15 FE2 2py -0.0108 0.0300 -0.0140 -0.0857 -0.0507 0.1408 1.1200 0.3398 0.3974 16 FE2 2py -0.0039 0.0078 -0.0036 -0.0227 -0.0096 0.0957 0.7653 0.2330 0.2926 17 FE2 2py -0.0049 0.0219 -0.0102 -0.0574 -0.0485 -0.0609 -0.4458 -0.1358 -0.2135 18 FE2 2py -0.1326 0.1977 0.0301 0.4917 0.3513 -0.6037 0.3400 0.0771 0.5514 19 FE2 2py -0.0874 0.0699 0.1091 0.1071 0.0487 1.9277 -1.2373 0.4628 2.7408 20 FE2 3d2- -0.0020 0.0011 -0.0021 0.0063 -0.0001 0.0008 -0.0025 0.0009 0.0041 21 FE2 3d2- 0.0202 -0.0262 0.0265 -0.0456 0.0104 0.0029 0.0157 0.0036 -0.0204 22 FE2 3d2- -0.3164 0.6113 -1.1598 0.2674 -0.5560 -0.5663 0.2022 -0.1654 -0.7114 23 FE2 3d1- 0.0030 -0.0051 -0.0059 -0.0026 -0.0053 -0.0014 0.0022 0.0022 -0.0057 24 FE2 3d1- -0.0162 0.0275 0.0703 0.0115 0.0380 -0.0007 -0.0185 -0.0189 0.0372 25 FE2 3d1- -0.1312 0.0965 -1.0546 0.7826 -0.0252 0.2845 -0.0767 0.0162 0.6462 26 FE2 4f3- 0.0168 0.0075 -0.0001 0.0001 0.0005 -0.0002 -0.0003 0.0002 0.0008 27 FE2 4f2- -0.0014 0.0043 0.0063 -0.0027 -0.0015 0.0006 -0.0030 0.0018 0.0014 28 FE2 4f1- 0.0003 -0.0001 0.0051 -0.0024 0.0006 -0.0012 0.0012 -0.0015 0.0019 29 H23 1s 0.2195 -0.5873 -0.0290 -0.0409 -0.2293 0.0856 -0.0484 -0.0206 0.0373 30 H23 1s -1.2685 3.2339 0.1615 0.1960 1.2668 -1.8296 0.1625 -0.0409 -0.1806 31 O1 2py 0.0016 -0.0082 0.0048 -0.0022 0.0101 -0.0180 0.0003 0.0035 0.0029 32 O1 2py -0.0389 -0.0016 -0.0232 0.0077 -0.0600 0.1538 -0.0122 -0.0313 -0.0119 33 O1 2py 0.5664 -0.1048 -0.0483 0.0193 0.5550 -1.0233 0.0720 0.1402 0.0338 34 O1 3d2- -0.0202 -0.0153 0.0039 -0.0014 0.0064 0.0244 0.0028 0.0044 -0.0010 35 O1 3d1- -0.0065 0.0035 -0.0445 0.0140 -0.0033 -0.0006 0.0085 -0.0054 0.0015 36 O23 1s 0.1673 -0.3566 -0.0179 0.0041 0.3309 0.3580 -0.0008 0.0280 0.0206 37 O23 1s 0.6594 -1.4921 -0.0783 -0.0163 0.8404 1.2749 0.0267 0.1697 0.0776 38 O23 2px 0.0004 -0.0007 -0.0073 0.0010 -0.0182 0.0254 0.0136 0.0178 -0.0039 39 O23 2px -0.1277 0.1154 0.0428 -0.0009 0.1755 -0.2463 -0.0220 -0.0311 0.0072 40 O23 2px -0.1753 2.5206 0.0779 0.1026 0.0045 -1.7351 0.1423 0.0343 -0.1069 41 O23 2py 0.0148 -0.0217 -0.0019 -0.0027 -0.0126 0.0081 0.0240 0.0384 -0.0011 42 O23 2py -0.1108 0.3227 0.0153 0.0254 0.1932 -0.1160 -0.0636 -0.1180 -0.0050 43 O23 2py -1.5897 2.8879 0.1451 0.1021 1.0579 -5.0776 0.4054 0.3383 -0.1720 44 O23 2pz -0.0021 -0.0072 0.0451 0.0562 -0.0018 0.0027 -0.0035 0.0013 0.0167 45 O23 2pz 0.0183 0.0251 -0.2858 -0.4621 0.0165 -0.0059 -0.0861 0.0555 -0.1542 46 O23 2pz 0.0832 -0.3508 -0.9160 1.5923 -0.1208 -0.0718 0.8569 -0.5436 -2.5574 47 O23 3d2- 0.0211 0.0100 -0.0021 0.0024 0.0074 0.0193 -0.0041 -0.0054 0.0013 48 O23 3d1- 0.0106 -0.0181 -0.0096 -0.0018 -0.0011 -0.0020 0.0218 -0.0125 -0.0418 49 O23 3d0 0.0236 -0.0578 -0.0099 -0.0012 0.0261 -0.0029 -0.0010 0.0025 0.0028 50 O23 3d1+ 0.0024 -0.0130 0.0454 -0.0188 0.0003 0.0001 0.0015 -0.0004 -0.0244 51 O23 3d2+ 0.0411 0.0166 0.0022 0.0006 0.0051 0.0180 0.0051 0.0082 -0.0003 52 N12 1s 0.3533 -0.5063 0.1516 -0.1200 0.0352 0.1484 0.0734 -0.0896 -0.2497 53 N12 2px 0.4420 0.2407 0.3735 -0.0307 -0.0754 -0.0323 -0.0073 -0.0039 -0.0030 54 N12 2px -0.7386 -0.5506 -1.1406 0.1530 0.2694 0.0216 -0.0128 0.0910 0.0486 55 N12 2py -0.2251 -0.1657 -0.0162 -0.3818 0.3908 0.0918 0.0191 0.0036 -0.1199 56 N12 2py 0.4657 0.2013 0.0860 0.7922 -0.8218 -0.6619 -0.1577 0.1554 0.5734 57 N12 2pz 0.0603 -0.1237 -0.2685 0.4123 -0.3773 0.0803 0.0386 -0.0402 -0.0476 58 N12 2pz -0.0489 0.2287 0.8664 -1.1206 0.8325 -0.5116 -0.2389 0.2851 0.3473 59 N3 2py 0.2676 0.0806 -0.3562 -0.1395 0.2578 0.0763 0.0088 0.0095 -0.0429 60 N3 2py -0.4672 -0.1027 1.0897 0.2221 -0.6456 -0.3610 -0.0512 -0.0100 0.2106 61 N45 1s 0.2043 -0.4075 -0.1658 0.0673 -0.0017 0.1345 -0.1140 0.0225 0.2288 62 N45 2px 0.4390 0.2512 -0.3337 0.0532 -0.0781 -0.0328 0.0056 -0.0123 -0.0076 63 N45 2px -0.6884 -0.6029 1.0341 -0.1849 0.3046 0.0431 0.0742 0.0400 -0.0280 64 N45 2py -0.2543 -0.1960 0.0410 0.3820 0.3404 0.0740 0.0031 0.0142 0.0944 65 N45 2py 0.4935 0.2763 -0.1505 -0.8177 -0.7320 -0.6048 0.1919 -0.0700 -0.5245 66 N45 2pz -0.0699 0.0652 -0.2139 0.4688 0.3419 -0.0884 0.0639 -0.0244 -0.0644 67 N45 2pz 0.1396 -0.1191 0.7510 -1.2116 -0.7037 0.5255 -0.3817 0.1106 0.3820 68 N6 2py 0.3132 0.0279 0.2868 0.1778 0.2593 0.0670 -0.0020 0.0179 0.0578 69 N6 2py -0.6067 0.0339 -0.9269 -0.3126 -0.6718 -0.3415 0.0296 -0.0704 -0.2486 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1153 2.3481 0.4644 0.9281 1.8288 3.6561 0.0627 0.0314 0.0628 0.0313 2px 2.0933 2.1980 0.0000 0.0000 1.5317 3.6183 0.6062 0.3500 0.5713 1.1778 2pz 2.2665 2.4514 0.0000 0.0000 1.6480 3.2726 1.2609 1.5704 1.1570 0.5878 3d0 1.9654 1.0587 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1184 1.2413 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0471 1.1144 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0942 2.1804 0.0000 0.0000 1.9037 3.2387 1.8270 -0.0150 1.7449 -0.0174 3d2- 1.0355 1.1142 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1303 1.2311 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8812 14.9521 0.4644 0.9281 6.9346 13.8304 3.7568 1.9368 3.5360 1.7795 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18106001 0.00000000 -1.87219329 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.17992618 0.00000000 -1.87219329 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.55610355 0.00000000 0.94651680 -214.53627283 0.00000000 -454.32417875 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.50997455 0.00000000 0.94651680 -30.49850124 0.00000000 2.47361962 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.87412224 0.00000000 1.41977520 119.90386832 0.00000000 -239.77799056 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.49753374 0.00000000 1.41977520 -16.48032378 0.00000000 32.97785752 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations17065.5035037.27 Properties 781.78 1025.76 Gradients 0.00 0.00 Total time20883.4544720.47 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 154.38 4.00 308.75 2.00 154.38 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 258.52 27.00 232.14 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18698.0025339500.42 8864.0011677222.03 60 LUSCR2 22974.69 3952.00 855614.61 126.00 21523.95 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37355.0028754175.02 13784.0011963424.88 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1677.92 0.08 SIGMA1 14163 84.96 0.00 CNTRCT 390 973.17 0.05 SBDIAG 1 7411.91 0.35 PCG 1 426.60 0.02 SIGMA 13 8939.75 0.43 DIADNS 26 459.51 0.02 TRDNS2O 1 225.88 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 20883.46 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Mon Dec 30 04:14:00 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Mon Dec 30 04:14:02 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe32/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe52 Taches=automolcas CurrDir=/home/yannick/calculs/Fe52 WorkDir=/work1/yannick/Fe52/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe52/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe52/molcas/Fe52.returncode --- Start Module: automolcas at Sat Dec 28 12:08:28 CET 2002 Input File: /home/yannick/calculs/Fe52/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link RELAX /work1/yannick/Fe52/molcas/Fe52.Relax Making symbolic link ONEREL /work1/yannick/Fe52/molcas/Fe52.OneRel Making symbolic link COMREL /work1/yannick/Fe52/molcas/Fe52.ComRel Making symbolic link BASINT /work1/yannick/Fe52/molcas/Fe52.BasInt Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link SYMINFO /work1/yannick/Fe52/molcas/Fe52.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe52/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe52/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe52/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe52/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe52/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe52/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe52/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe52/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe52/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe52/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe52/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe52/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Making symbolic link returncode /work1/yannick/Fe52/molcas/Fe52.returncode --- Start Module: seward at Sat Dec 28 12:08:28 CET 2002 Input File: yannick.temp_interpret.1750 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 12:08:28 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H23 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H23 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H23 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H23 5.444795 5.444795 8.487148 0.000000 5 H23 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N12 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N3 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 12 N45 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 13 N45 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 14 N6 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.960609 5.765740 0.000000 10 N12 5.765740 7.960609 5.847568 0.000000 11 N3 5.765651 5.765651 5.847684 5.847684 0.000000 12 N45 7.960609 5.765740 9.599808 11.240568 11.240628 0.000000 13 N45 5.765740 7.960609 11.240568 9.599808 11.240628 5.847568 14 N6 5.765651 5.765651 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H23 2.881262 2.881262 4.491206 0.000000 5 H23 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N12 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N3 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 12 N45 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 13 N45 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 14 N6 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.212573 3.051098 0.000000 10 N12 3.051098 4.212573 3.094400 0.000000 11 N3 3.051051 3.051051 3.094461 3.094461 0.000000 12 N45 4.212573 3.051098 5.080000 5.948253 5.948285 0.000000 13 N45 3.051098 4.212573 5.948253 5.080000 5.948285 3.094400 14 N6 3.051051 3.051051 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992974 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.02 0.02 ONEEL_ 11 134.44 0.04 M1INT 336 0.21 0.00 DRV2EL 1 2582.36 0.75 SORT2 1 647.92 0.19 - - - - - - - - - - - - - - - - - - - - - - - - Total 3427.80 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 58.00 2.98 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 0.00 0.00 2.00 4.04 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 0.00 0.00 4.00 1.73 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025613.87 357586.00 5718476.36 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2582.34 k2 3.49 Seward 3427.80 Communication 0.00 Elapsed times: 1 k4 3433.70 k2 3.76 Seward 14905.85 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Sat Dec 28 12:33:20 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link RELAX /work1/yannick/Fe52/molcas/Fe52.Relax Making symbolic link EXTRACT /work1/yannick/Fe52/molcas/Fe52.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe52/molcas/Fe52.JobIph Making symbolic link VBWFN /work1/yannick/Fe52/molcas/Fe52.VbWfn Making symbolic link TRAINT /work1/yannick/Fe52/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe52/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe52/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe52/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe52/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe52/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe52/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe52/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe52/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe52/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe52/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe52/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe52/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe52/molcas/Fe52.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe52/molcas/Fe52.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe52/molcas/Fe52.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe52/molcas/Fe52.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe52/molcas/Fe52.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe52/molcas/Fe52.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe52/molcas/Fe52.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe52/molcas/Fe52.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe52/molcas/Fe52.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe52/molcas/Fe52.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe52/molcas/Fe52.GV.off Making symbolic link GV1.off /work1/yannick/Fe52/molcas/Fe52.GV1.off Existing file returncode --- Start Module: rasscf at Sat Dec 28 12:33:23 CET 2002 Input File: yannick.temp_interpret.17886 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 12:33:23 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 12:08:34 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2490 Number of determinants 2712 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 10 1 -303.54587320 0.00E+00 9 113 1 -0.41E+00 0.32E-01 0.87 0.00 SX NO 14.43 No convergence in the CI section: MAXJT will be increased to 52 2 50 9 1 -303.60635205 -0.60E-01 19 56 1 0.31E-01 0.25E-01 0.88 1.64 QN YES 6.91 3 1 9 1 -303.62468481 -0.18E-01 9 113 1 0.55E-01 0.47E-02 0.88 1.10 QN YES 6.98 4 4 9 1 -303.62638971 -0.17E-02 9 113 1 0.17E-01 -0.47E-02 0.88 1.48 QN YES 6.89 5 6 7 1 -303.62702662 -0.64E-03 9 113 1 -0.52E-02 -0.33E-02 0.88 1.07 QN YES 6.74 6 5 11 1 -303.62709079 -0.64E-04 9 113 1 -0.34E-02 -0.17E-02 0.88 1.51 LS YES 7.92 7 7 7 1 -303.62710632 -0.16E-04 9 113 1 -0.24E-02 -0.27E-02 0.88 1.44 QN YES 8.36 8 10 12 1 -303.62713278 -0.26E-04 11 23 1 0.71E-03 -0.22E-02 0.88 1.34 QN YES 8.47 9 8 6 1 -303.62714461 -0.12E-04 9 113 1 0.11E-02 -0.20E-02 0.88 1.28 QN YES 8.43 10 8 9 1 -303.62714912 -0.45E-05 9 113 1 0.51E-03 -0.87E-03 0.88 1.44 LS YES 8.39 11 7 5 1 -303.62715002 -0.91E-06 5 102 1 0.69E-03 -0.35E-03 0.88 1.41 LS YES 8.39 12 6 5 1 -303.62715021 -0.19E-06 5 102 1 0.83E-03 -0.17E-02 0.88 1.48 QN YES 8.34 13 19 11 1 -303.62715219 -0.20E-05 16 76 1 -0.25E-03 -0.93E-03 0.88 1.54 LS YES 8.52 14 7 4 1 -303.62715269 -0.50E-06 10 113 1 -0.43E-03 0.11E-02 0.88 1.34 QN YES 8.36 15 9 5 1 -303.62715375 -0.11E-05 9 113 1 -0.25E-03 0.63E-03 0.88 1.57 LS YES 8.33 16 6 5 1 -303.62715396 -0.21E-06 17 77 1 -0.15E-03 0.15E-02 0.88 1.19 QN YES 8.49 17 12 5 1 -303.62715463 -0.67E-06 16 76 1 0.14E-03 0.16E-02 0.88 2.11 LS YES 8.39 18 8 4 1 -303.62715515 -0.51E-06 10 113 1 0.27E-03 0.11E-02 0.88 1.69 LS YES 7.80 19 8 5 1 -303.62715535 -0.21E-06 10 113 1 0.40E-03 0.53E-03 0.89 1.47 LS YES 8.80 20 6 5 1 -303.62715541 -0.55E-07 10 113 1 0.47E-03 0.27E-03 0.89 1.51 LS YES 8.55 21 7 11 1 -303.62715542 -0.18E-07 10 113 1 0.50E-03 0.26E-02 0.89 1.51 QN YES 8.27 22 23 6 1 -303.62715617 -0.74E-06 9 113 1 0.40E-03 0.25E-02 0.89 1.99 LS YES 8.98 23 8 5 1 -303.62715655 -0.39E-06 9 113 1 0.31E-03 -0.31E-02 0.89 1.32 QN YES 8.55 24 11 9 1 -303.62715715 -0.60E-06 10 113 1 -0.30E-03 -0.21E-02 0.89 1.66 LS YES 8.00 25 8 7 1 -303.62715730 -0.14E-06 10 113 1 -0.66E-03 -0.30E-02 0.89 1.13 QN YES 8.99 26 13 8 1 -303.62715776 -0.47E-06 9 113 1 -0.32E-03 -0.14E-02 0.89 1.48 LS YES 8.57 27 7 7 1 -303.62715789 -0.13E-06 5 102 1 -0.32E-03 -0.63E-03 0.89 1.44 LS YES 8.28 28 7 6 1 -303.62715792 -0.35E-07 5 102 1 -0.34E-03 -0.38E-02 0.89 1.51 QN YES 7.88 29 16 9 1 -303.62715837 -0.44E-06 5 102 1 -0.24E-03 -0.48E-02 0.89 2.28 LS YES 8.81 30 8 8 1 -303.62715862 -0.26E-06 9 113 1 0.51E-03 -0.41E-02 0.89 1.18 QN YES 8.55 31 12 7 1 -303.62715919 -0.57E-06 9 113 1 0.45E-03 -0.61E-02 0.89 2.50 LS YES 8.34 32 12 7 1 -303.62715974 -0.55E-06 5 102 1 0.40E-03 -0.26E-02 0.89 1.43 LS YES 8.09 33 8 10 1 -303.62715987 -0.12E-06 5 102 1 0.45E-03 -0.18E-01 0.89 1.37 QN YES 8.41 34 27 6 1 -303.62716131 -0.14E-05 19 26 1 -0.24E-03 -0.17E-01 0.89 1.95 LS YES 8.25 35 12 9 1 -303.62716179 -0.48E-06 9 113 1 -0.34E-03 -0.17E-01 0.89 1.00 QN YES 7.36 36 28 10 1 -303.62716273 -0.94E-06 5 102 1 0.60E-03 -0.52E-02 0.89 0.87 QN YES 8.13 37 9 4 1 -303.62716377 -0.10E-05 5 102 1 -0.55E-03 -0.61E-02 0.89 1.27 QN YES 7.90 38 4 9 1 -303.62716421 -0.44E-06 5 101 1 0.23E-03 -0.30E-02 0.89 1.49 LS YES 7.96 39 7 8 1 -303.62716426 -0.55E-07 10 113 1 0.32E-03 -0.47E-02 0.89 0.99 QN YES 7.00 40 20 10 1 -303.62716451 -0.25E-06 10 113 1 0.19E-03 -0.73E-02 0.89 1.38 QN YES 6.48 41 16 8 1 -303.62716485 -0.34E-06 5 101 1 -0.15E-03 -0.62E-02 0.89 1.86 LS YES 6.44 42 12 4 1 -303.62716499 -0.13E-06 10 113 1 -0.34E-03 0.44E-02 0.89 1.25 QN YES 6.80 43 20 4 1 -303.62716536 -0.37E-06 9 113 1 -0.30E-03 0.67E-02 0.89 2.50 LS YES 6.98 44 15 8 1 -303.62716575 -0.39E-06 9 113 1 -0.27E-03 0.74E-02 0.88 2.10 LS YES 7.93 45 19 11 1 -303.62716596 -0.21E-06 10 113 1 0.24E-03 -0.76E-02 0.88 1.25 QN YES 7.90 46 23 6 1 -303.62716650 -0.54E-06 16 113 1 -0.18E-03 -0.86E-02 0.88 2.12 LS YES 7.91 47 23 9 1 -303.62716674 -0.24E-06 9 113 1 0.27E-03 -0.85E-02 0.88 1.03 QN YES 7.89 48 9 9 1 -303.62716703 -0.28E-06 9 113 1 0.19E-03 -0.36E-02 0.88 1.42 LS YES 7.82 49 7 6 1 -303.62716706 -0.29E-07 9 113 1 0.15E-03 -0.13E-02 0.88 1.00 QN YES 7.85 50 43 7 1 -303.62716719 -0.13E-06 16 113 1 0.11E-03 -0.65E-03 0.89 0.97 QN YES 8.07 51 1 9 1 -303.62716724 -0.46E-07 5 102 1 0.11E-03 -0.97E-03 0.89 2.50 LS YES 7.78 52 5 4 1 -303.62716725 -0.97E-08 6 104 1 -0.17E-03 -0.41E-03 0.89 0.64 QN YES 7.75 53 27 6 1 -303.62716728 -0.31E-07 6 104 1 -0.55E-04 -0.12E-02 0.89 1.58 QN YES 7.92 54 19 8 1 -303.62716731 -0.30E-07 5 101 1 0.33E-04 -0.21E-02 0.89 1.55 QN YES 7.94 55 29 5 1 -303.62716735 -0.43E-07 6 104 1 0.11E-03 -0.35E-02 0.89 1.53 QN YES 7.88 56 32 4 1 -303.62716742 -0.63E-07 6 104 1 0.17E-03 -0.22E-02 0.89 1.63 LS YES 7.94 57 20 5 1 -303.62716744 -0.21E-07 6 104 1 0.19E-03 -0.36E-02 0.89 1.41 QN YES 7.88 58 17 9 1 -303.62716751 -0.75E-07 6 104 1 0.17E-03 -0.55E-02 0.89 2.50 LS YES 7.84 59 5 8 1 -303.62716758 -0.68E-07 6 104 1 0.16E-03 -0.43E-02 0.89 1.79 LS YES 7.83 60 9 8 1 -303.62716760 -0.17E-07 6 104 1 0.15E-03 0.15E-02 0.89 1.03 QN YES 7.91 61 35 4 1 -303.62716769 -0.91E-07 13 24 1 -0.40E-04 0.12E-02 0.89 1.79 LS YES 7.84 62 13 5 1 -303.62716772 -0.32E-07 6 104 1 -0.13E-03 -0.14E-02 0.89 1.15 QN YES 6.54 63 9 8 1 -303.62716775 -0.28E-07 6 104 1 -0.62E-04 -0.22E-02 0.89 1.99 QN YES 7.35 64 20 8 1 -303.62716777 -0.20E-07 16 113 1 -0.17E-04 -0.11E-02 0.89 1.25 QN YES 6.51 65 5 3 1 -303.62716777 -0.68E-08 6 104 1 0.34E-04 -0.26E-03 0.89 2.50 QN YES 7.07 66 9 8 1 -303.62716778 -0.41E-08 6 104 1 0.20E-04 -0.23E-03 0.89 2.50 QN YES 8.25 67 12 7 1 -303.62716778 -0.41E-08 6 104 1 0.20E-04 -0.23E-03 0.89 2.50 QN YES 8.35 68 9 6 1 -303.62716779 -0.38E-08 6 104 1 0.19E-04 -0.23E-03 0.89 2.50 QN YES 8.44 69 7 3 1 -303.62716779 -0.37E-08 6 104 1 0.17E-04 -0.24E-03 0.89 2.50 QN YES 8.28 70 5 3 1 -303.62716779 -0.33E-08 6 104 1 0.16E-04 -0.23E-03 0.89 2.50 QN YES 8.41 71 5 6 1 -303.62716780 -0.31E-08 6 104 1 0.13E-04 0.21E-03 0.89 2.50 QN YES 8.41 72 5 6 1 -303.62716780 -0.34E-08 6 104 1 0.14E-04 0.22E-03 0.89 2.50 QN YES 8.33 73 5 5 1 -303.62716780 -0.33E-08 6 104 1 0.15E-04 0.22E-03 0.89 2.50 QN YES 8.29 74 5 4 1 -303.62716781 -0.32E-08 6 104 1 0.14E-04 0.22E-03 0.89 2.50 QN YES 8.34 75 4 5 1 -303.62716781 -0.30E-08 6 104 1 0.16E-04 0.21E-03 0.89 2.50 QN YES 8.34 76 2 7 1 -303.62716781 -0.30E-08 6 104 1 0.14E-04 0.19E-03 0.89 2.50 QN YES 8.45 77 4 6 1 -303.62716782 -0.29E-08 6 104 1 0.14E-04 -0.23E-03 0.89 2.50 QN YES 8.26 78 4 5 1 -303.62716782 -0.29E-08 6 104 1 0.13E-04 0.20E-03 0.89 2.50 QN YES 7.93 79 1 6 1 -303.62716782 -0.28E-08 6 104 1 0.13E-04 0.18E-03 0.89 2.50 QN YES 8.96 80 4 5 1 -303.62716782 -0.27E-08 6 104 1 0.13E-04 0.24E-03 0.89 2.50 QN YES 8.37 81 4 4 1 -303.62716783 -0.27E-08 6 104 1 0.13E-04 0.20E-03 0.89 2.50 QN YES 8.52 82 4 5 1 -303.62716783 -0.26E-08 6 104 1 0.14E-04 0.19E-03 0.89 2.50 QN YES 8.06 83 3 7 1 -303.62716783 -0.26E-08 6 104 1 0.13E-04 0.19E-03 0.89 2.50 QN YES 8.91 84 4 5 1 -303.62716783 -0.25E-08 6 104 1 0.12E-04 0.19E-03 0.89 2.50 QN YES 8.49 85 4 6 1 -303.62716784 -0.24E-08 6 104 1 0.12E-04 0.19E-03 0.89 2.50 QN YES 8.36 86 4 3 1 -303.62716784 -0.24E-08 6 104 1 0.12E-04 0.20E-03 0.89 2.50 QN YES 7.90 87 3 5 1 -303.62716784 -0.22E-08 6 104 1 0.12E-04 0.16E-03 0.89 2.50 QN YES 8.85 88 4 7 1 -303.62716784 -0.23E-08 6 104 1 0.12E-04 0.19E-03 0.89 2.50 QN YES 8.42 89 3 3 1 -303.62716785 -0.23E-08 6 104 1 0.12E-04 0.19E-03 0.89 2.50 QN YES 8.39 90 4 3 1 -303.62716785 -0.21E-08 6 104 1 0.12E-04 -0.18E-03 0.89 2.50 QN YES 8.22 91 3 5 1 -303.62716785 -0.20E-08 6 104 1 0.10E-04 0.15E-03 0.89 2.50 QN YES 8.47 92 4 5 1 -303.62716785 -0.22E-08 6 104 1 0.11E-04 0.18E-03 0.89 2.50 QN YES 8.53 93 3 4 1 -303.62716785 -0.21E-08 6 104 1 0.11E-04 0.17E-03 0.89 2.50 QN YES 8.11 94 4 4 1 -303.62716786 -0.20E-08 6 104 1 0.12E-04 0.18E-03 0.89 2.50 QN YES 7.23 95 3 4 1 -303.62716786 -0.20E-08 6 104 1 0.12E-04 0.16E-03 0.89 2.50 QN YES 8.07 96 4 4 1 -303.62716786 -0.20E-08 6 104 1 0.12E-04 0.18E-03 0.89 2.50 QN YES 7.98 97 3 5 1 -303.62716786 -0.19E-08 6 104 1 0.12E-04 0.16E-03 0.89 2.50 QN YES 7.98 98 4 3 1 -303.62716786 -0.19E-08 6 104 1 0.11E-04 -0.18E-03 0.89 2.50 QN YES 7.49 99 3 3 1 -303.62716787 -0.18E-08 6 104 1 0.10E-04 0.15E-03 0.89 2.50 QN YES 6.38 100 4 3 1 -303.62716787 -0.18E-08 6 104 1 0.93E-05 -0.17E-03 0.89 2.50 QN YES 6.67 No convergence after100 iterations 101 3 3 1 -303.62716787 -0.17E-08 6 104 1 0.93E-05 -0.17E-03 0.89 2.50 QN YES 6.60 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.627168 conf/sym 111111 2222 Coeff Weight 62 22u200 uuuu 0.16959 0.02876 66 22udu0 uuuu -0.12084 0.01460 75 22uud0 uuuu 0.06966 0.00485 81 22u020 uuuu -0.17569 0.03087 107 u2d20u uuuu 0.11761 0.01383 121 u2uddu uuuu -0.09875 0.00975 133 u2d02u uuuu -0.12175 0.01482 154 22uuu0 2uu0 -0.17368 0.03017 160 22uuu0 u20u -0.17552 0.03081 167 22uuu0 u02u 0.16985 0.02885 172 22uuu0 0uu2 0.17101 0.02924 439 u2u20u 2uu0 -0.16933 0.02867 443 u2u20u u20u -0.17112 0.02928 445 u2u20d uuuu 0.06803 0.00463 450 u2u20u u02u 0.16567 0.02745 455 u2u20u 0uu2 0.16681 0.02783 558 u2duuu 2uu0 0.12048 0.01452 562 u2duuu u20u 0.12162 0.01479 564 u2duud uuuu 0.09856 0.00971 569 u2duuu u02u -0.11779 0.01387 574 u2duuu 0uu2 -0.11868 0.01409 643 u2uduu 2uu0 0.06980 0.00487 647 u2uduu u20u 0.07048 0.00497 649 u2udud uuuu -0.11396 0.01299 654 u2uduu u02u -0.06822 0.00465 659 u2uduu 0uu2 -0.06875 0.00473 836 u2uudd uuuu 0.08066 0.00651 898 u2u02u 2uu0 0.17541 0.03077 902 u2u02u u20u 0.17726 0.03142 904 u2u02d uuuu -0.07044 0.00496 909 u2u02u u02u -0.17153 0.02942 914 u2u02u 0uu2 -0.17271 0.02983 1152 02u202 uuuu 0.16656 0.02774 1166 02udu2 uuuu -0.11866 0.01408 1183 02uud2 uuuu 0.06842 0.00468 1195 02u022 uuuu -0.17244 0.02973 1263 u2uuuu 2200 0.17527 0.03072 1270 u2uuuu 2020 -0.16961 0.02877 1287 u2uuuu uddu -0.16410 0.02693 1297 u2uuuu duud -0.16360 0.02677 1307 u2uuuu 0202 -0.17257 0.02978 1314 u2uuuu 0022 0.16708 0.02792 1713 02uuu2 2uu0 -0.17048 0.02906 1717 02uuu2 u20u -0.17228 0.02968 1724 02uuu2 u02u 0.16681 0.02782 1731 02uuu2 0uu2 0.16794 0.02821 Natural orbitals and occupation numbers for root 1 sym 1: 1.007341 1.999762 1.000206 0.985984 1.014036 0.992670 sym 2: 1.006104 1.013059 0.986942 0.993897 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 2490 Number of determinants 2712 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.62716787 RASSCF energy -303.62716787 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.137E-03 Max non-diagonal density matrix element -0.168E-03 Maximum BLB matrix element 0.934E-05 (orbital pair 6, 104 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.62716787 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8396 -4.5245 -3.2662 -3.2617 -2.9761 -2.9744 -1.5553 -1.5384 -0.9727 -0.9160 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0005 0.4296 -0.0006 0.0000 0.0003 -0.0013 0.0183 0.0026 -0.0299 -0.0017 2 FE1 1s -0.0009 0.7562 -0.0007 0.0000 0.0004 -0.0035 0.0383 0.0054 -0.0633 -0.0035 3 FE1 1s -0.0008 0.5144 -0.0025 -0.0002 0.0005 0.0024 0.0271 0.0039 -0.0500 -0.0027 4 FE1 1s 0.0028 0.0318 0.0081 -0.0011 0.0004 -0.0097 -0.0614 -0.0088 0.0505 -0.0028 5 FE1 1s -0.0069 -0.0227 0.0364 0.0042 -0.0008 0.0085 0.0103 0.0124 -0.0662 0.0008 6 FE1 1s 0.0000 0.0003 0.0042 0.0003 -0.0003 -0.0017 0.0040 0.0015 0.0062 0.0012 7 FE1 2px 0.0000 0.0002 0.0000 -0.0001 -0.1108 0.0019 0.0006 -0.0044 -0.0004 0.0055 8 FE1 2px 0.0000 0.0010 0.0001 -0.0007 -0.7332 0.0127 0.0045 -0.0306 -0.0028 0.0391 9 FE1 2px 0.0001 0.0003 0.0000 0.0001 -0.3966 0.0075 0.0016 -0.0108 -0.0012 0.0168 10 FE1 2px -0.0003 -0.0006 0.0000 -0.0043 -0.0061 0.0003 -0.0018 0.0150 0.0020 -0.0038 11 FE1 2px -0.0005 0.0008 0.0000 -0.0009 0.0000 -0.0004 0.0017 -0.0039 -0.0014 -0.0056 12 FE1 2pz 0.0000 -0.0004 -0.0008 0.0000 -0.0020 -0.1099 -0.0050 -0.0007 0.0072 0.0003 13 FE1 2pz -0.0002 -0.0025 -0.0054 -0.0002 -0.0134 -0.7279 -0.0346 -0.0048 0.0508 0.0023 14 FE1 2pz -0.0001 -0.0006 -0.0032 0.0000 -0.0068 -0.4014 -0.0143 -0.0018 0.0214 0.0005 15 FE1 2pz -0.0009 -0.0083 -0.0133 0.0000 -0.0004 -0.0004 0.0135 0.0009 -0.0025 0.0037 16 FE1 2pz 0.0008 0.0040 -0.0112 -0.0009 0.0006 0.0019 -0.0069 -0.0039 0.0184 0.0007 17 FE1 3d0 0.0022 0.0370 0.0009 -0.0001 0.0047 -0.0163 0.0057 0.0126 0.0118 -0.0275 18 FE1 3d0 0.0010 0.0197 0.0039 0.0001 0.0022 -0.0077 0.0033 0.0053 0.0054 -0.0106 19 FE1 3d0 0.0019 0.0072 -0.0013 -0.0006 0.0006 -0.0096 0.0028 -0.0012 0.0096 -0.0018 20 FE1 3d1+ -0.0001 -0.0024 -0.0001 0.0000 -0.0005 0.0013 0.0014 -0.0134 -0.0023 0.0412 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0009 -0.0012 0.0009 0.0014 -0.0102 -0.0013 0.0178 22 FE1 3d1+ 0.0010 0.0011 -0.0005 0.0010 -0.0001 -0.0007 -0.0015 0.0024 -0.0007 -0.0092 23 FE1 3d2+ 0.0001 0.0001 0.0000 0.0001 0.0003 -0.0002 -0.0012 0.0084 0.0014 -0.0137 24 FE1 3d2+ -0.0002 -0.0001 0.0001 0.0000 0.0004 -0.0002 -0.0005 0.0063 0.0000 -0.0034 25 FE1 3d2+ 0.0013 -0.0006 -0.0009 -0.0028 -0.0007 0.0006 -0.0023 0.0032 0.0037 -0.0246 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0004 -0.0026 -0.0004 -0.0001 -0.0003 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0046 0.0005 -0.0001 0.0007 0.0001 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0008 0.0000 0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0002 0.0000 30 FE2 1s 0.4364 0.0004 0.0016 0.0001 0.0000 -0.0007 0.0218 0.0032 -0.0529 -0.0034 31 FE2 1s 0.7794 0.0005 0.0024 0.0002 0.0000 -0.0003 0.0472 0.0069 -0.1156 -0.0072 32 FE2 1s 0.5039 0.0012 0.0045 -0.0001 0.0001 -0.0046 0.0336 0.0049 -0.0946 -0.0071 33 FE2 1s 0.0071 -0.0045 -0.0095 0.0004 -0.0005 0.0137 -0.1084 -0.0160 0.2175 0.0176 34 FE2 1s 0.0026 0.0144 -0.0393 -0.0035 0.0010 -0.0081 0.0084 -0.0098 -0.0017 -0.0035 35 FE2 1s 0.0007 0.0001 -0.0038 -0.0005 0.0002 0.0008 -0.0017 -0.0010 0.0085 -0.0003 36 FE2 2px 0.0000 0.0000 0.0035 -0.1127 0.0001 0.0000 0.0007 -0.0047 -0.0002 0.0069 37 FE2 2px 0.0000 -0.0001 0.0231 -0.7491 0.0010 0.0000 0.0047 -0.0334 -0.0017 0.0500 38 FE2 2px 0.0000 0.0000 0.0118 -0.3819 0.0006 0.0000 0.0013 -0.0080 -0.0006 0.0115 39 FE2 2px 0.0000 0.0006 0.0006 0.0045 -0.0002 -0.0004 -0.0058 0.0317 0.0020 -0.0660 40 FE2 2px 0.0002 -0.0001 -0.0005 0.0018 -0.0001 0.0001 0.0007 -0.0004 0.0004 0.0086 41 FE2 2pz -0.0003 -0.0001 0.1125 0.0035 0.0000 -0.0013 0.0050 0.0007 -0.0069 -0.0002 42 FE2 2pz -0.0017 -0.0005 0.7475 0.0232 -0.0002 -0.0087 0.0355 0.0049 -0.0494 -0.0014 43 FE2 2pz -0.0018 0.0000 0.3842 0.0118 0.0000 -0.0045 0.0108 0.0016 -0.0074 0.0003 44 FE2 2pz -0.0013 -0.0044 -0.0167 -0.0002 -0.0003 0.0111 -0.0423 -0.0073 0.0274 0.0019 45 FE2 2pz 0.0004 0.0023 -0.0111 -0.0011 0.0001 -0.0018 0.0000 -0.0023 -0.0298 -0.0051 46 FE2 3d0 0.0010 0.0029 -0.0004 0.0001 0.0003 -0.0010 -0.0008 0.0006 0.0209 0.0000 47 FE2 3d0 0.0009 0.0008 -0.0023 -0.0003 0.0001 0.0042 -0.0031 -0.0004 0.0192 0.0006 48 FE2 3d0 -0.0070 -0.0016 -0.0034 0.0037 -0.0001 0.0034 0.0026 0.0023 -0.0221 0.0056 49 FE2 3d1+ 0.0000 0.0001 0.0000 0.0030 -0.0001 0.0000 -0.0029 0.0213 0.0037 -0.0921 50 FE2 3d1+ 0.0002 0.0001 -0.0002 0.0019 -0.0005 -0.0001 -0.0022 0.0169 0.0024 -0.0537 51 FE2 3d1+ 0.0006 0.0003 -0.0004 0.0030 0.0003 -0.0001 -0.0021 0.0022 0.0016 -0.0375 52 FE2 3d2+ 0.0000 0.0003 0.0000 0.0009 0.0002 -0.0001 -0.0017 0.0141 0.0007 -0.0410 53 FE2 3d2+ 0.0001 0.0002 -0.0002 0.0005 -0.0001 -0.0001 -0.0013 0.0105 0.0000 -0.0227 54 FE2 3d2+ 0.0000 0.0001 0.0001 0.0014 -0.0007 0.0000 -0.0007 0.0067 0.0046 -0.0274 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0007 0.0001 -0.0003 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0016 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0013 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0006 0.0000 59 H1 1s 0.0003 0.0012 -0.0001 0.0002 0.0002 -0.0003 -0.0744 0.0838 -0.1318 0.1766 60 H1 1s -0.0002 0.0000 0.0012 0.0011 0.0006 -0.0005 -0.0011 0.0097 -0.0521 0.0762 61 H23 1s 0.0004 0.0012 -0.0002 -0.0005 0.0001 -0.0002 -0.1096 -0.1098 -0.2335 -0.1963 62 H23 1s 0.0006 -0.0015 0.0026 -0.0011 -0.0002 -0.0007 -0.0020 -0.0093 -0.0863 -0.0829 63 O1 1s -0.0003 0.0001 -0.0017 0.0023 0.0032 -0.0031 0.2985 -0.3208 -0.0080 0.0529 64 O1 1s 0.0002 -0.0026 0.0044 -0.0049 -0.0040 0.0027 -0.3498 0.3825 0.0165 -0.0864 65 O1 2px -0.0002 0.0011 -0.0022 0.0026 0.0030 -0.0031 -0.0153 0.0270 -0.2818 0.3809 66 O1 2px -0.0009 0.0027 -0.0030 0.0011 0.0019 -0.0032 -0.0041 0.0056 -0.2288 0.3180 67 O1 2px 0.0001 0.0029 -0.0006 -0.0008 0.0006 0.0003 -0.0227 0.0114 -0.0184 0.0571 68 O1 2pz -0.0004 0.0014 -0.0015 0.0026 -0.0026 0.0015 0.0035 -0.0034 -0.0239 0.0357 69 O1 2pz 0.0000 0.0005 -0.0019 0.0033 -0.0026 0.0013 0.0023 -0.0042 -0.0141 0.0240 70 O1 2pz 0.0026 0.0042 -0.0037 0.0020 0.0009 -0.0048 0.0016 0.0010 0.0292 0.0027 71 O1 3d0 0.0000 0.0000 -0.0003 -0.0004 -0.0005 -0.0002 0.0034 -0.0038 0.0063 -0.0092 72 O1 3d1+ 0.0004 -0.0003 0.0009 -0.0011 0.0012 -0.0010 -0.0008 0.0008 0.0022 -0.0022 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0005 0.0008 -0.0119 0.0127 -0.0075 0.0110 74 O23 1s -0.0006 -0.0018 -0.0032 -0.0023 -0.0033 -0.0051 0.4438 0.4270 -0.0055 -0.0535 75 O23 1s 0.0010 -0.0027 0.0079 0.0056 0.0042 0.0037 -0.5190 -0.5072 0.0222 0.0903 76 O23 2px 0.0003 0.0001 0.0021 0.0006 0.0006 0.0026 0.0085 0.0210 0.2534 0.1160 77 O23 2px 0.0009 -0.0016 0.0031 -0.0015 -0.0009 0.0024 0.0020 0.0043 0.2046 0.1035 78 O23 2px 0.0018 -0.0037 0.0006 -0.0035 0.0006 -0.0001 0.0133 0.0132 0.0217 0.0034 79 O23 2py 0.0005 0.0009 0.0036 0.0030 0.0030 0.0041 0.0178 0.0246 0.4284 0.4199 80 O23 2py 0.0019 -0.0020 0.0051 0.0016 0.0026 0.0035 0.0051 0.0050 0.3478 0.3466 81 O23 2py -0.0006 -0.0050 0.0024 -0.0001 -0.0001 -0.0009 0.0332 0.0158 0.0196 0.0654 82 O23 2pz -0.0004 0.0092 -0.0027 -0.0027 0.0037 0.0001 0.0074 0.0072 -0.0620 -0.0424 83 O23 2pz -0.0001 0.0062 -0.0034 -0.0042 0.0036 0.0001 0.0061 0.0082 -0.0418 -0.0296 84 O23 2pz 0.0075 0.0100 -0.0098 -0.0055 -0.0001 -0.0098 0.0030 -0.0086 0.0559 -0.0011 85 O23 3d2- 0.0004 0.0005 0.0011 -0.0001 0.0001 0.0013 -0.0156 -0.0144 -0.0110 -0.0115 86 O23 3d1- -0.0007 0.0004 -0.0014 -0.0014 0.0014 0.0016 0.0012 0.0010 -0.0037 -0.0026 87 O23 3d0 0.0001 0.0000 -0.0006 0.0004 0.0004 -0.0005 0.0050 0.0049 0.0110 0.0103 88 O23 3d1+ -0.0004 0.0003 -0.0009 0.0000 0.0001 0.0010 0.0004 0.0004 -0.0022 -0.0009 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0010 -0.0010 -0.0007 0.0089 0.0091 0.0069 0.0040 90 N12 1s 0.0000 0.0016 0.0000 -0.0001 -0.0012 -0.0016 -0.0015 -0.0004 0.0056 0.0015 91 N12 2px 0.0000 -0.0005 0.0000 0.0000 0.0007 0.0016 0.0022 0.0006 -0.0115 -0.0033 92 N12 2px -0.0001 -0.0005 -0.0007 0.0004 0.0021 0.0008 0.0038 -0.0067 -0.0067 0.0089 93 N12 2py -0.0001 -0.0008 0.0000 0.0000 0.0014 0.0027 0.0040 0.0002 -0.0203 -0.0055 94 N12 2py 0.0010 -0.0002 -0.0020 -0.0009 0.0011 0.0008 0.0029 0.0021 -0.0084 -0.0112 95 N12 2pz 0.0000 0.0004 0.0000 0.0000 0.0013 0.0015 0.0039 0.0005 -0.0176 -0.0046 96 N12 2pz -0.0002 -0.0024 0.0009 -0.0003 0.0012 0.0048 0.0016 0.0000 -0.0164 -0.0019 97 N3 1s 0.0000 0.0002 0.0000 0.0001 0.0010 -0.0004 -0.0010 -0.0002 0.0034 -0.0001 98 N3 2px 0.0000 -0.0005 0.0000 0.0000 0.0012 -0.0008 -0.0017 -0.0004 0.0084 -0.0006 99 N3 2px -0.0002 -0.0031 0.0009 -0.0002 -0.0003 0.0022 -0.0008 -0.0009 0.0013 -0.0002 100 N3 2pz 0.0001 0.0021 0.0000 0.0000 -0.0012 0.0001 0.0034 0.0012 -0.0162 0.0005 101 N3 2pz 0.0002 0.0004 0.0003 0.0003 -0.0028 0.0019 0.0033 0.0021 -0.0178 -0.0017 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0002 -0.0021 -0.0007 0.0230 0.0106 103 N45 2px 0.0001 -0.0004 0.0012 0.0006 -0.0001 0.0001 0.0033 0.0015 -0.0541 -0.0259 104 N45 2px -0.0023 -0.0004 0.0025 0.0020 0.0006 0.0005 0.0042 -0.0065 -0.0446 -0.0238 105 N45 2py 0.0001 -0.0008 0.0021 0.0013 -0.0001 0.0002 0.0058 0.0013 -0.0933 -0.0439 106 N45 2py -0.0035 -0.0005 0.0037 0.0026 -0.0005 0.0008 0.0054 0.0049 -0.0704 -0.0401 107 N45 2pz 0.0000 0.0005 -0.0016 -0.0012 0.0001 -0.0001 -0.0055 -0.0012 0.0766 0.0353 108 N45 2pz -0.0011 0.0021 -0.0029 0.0004 0.0001 -0.0010 0.0063 0.0003 0.0691 0.0441 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0012 0.0003 0.0121 -0.0070 110 N6 2px 0.0000 0.0006 -0.0013 0.0014 0.0001 -0.0002 -0.0035 0.0006 0.0568 -0.0337 111 N6 2px 0.0017 0.0006 -0.0018 0.0014 0.0000 -0.0006 -0.0030 -0.0016 0.0453 -0.0367 112 N6 2pz 0.0000 0.0003 -0.0009 0.0010 0.0000 -0.0001 -0.0028 0.0001 0.0402 -0.0230 113 N6 2pz -0.0001 0.0011 -0.0016 0.0022 0.0002 -0.0005 0.0012 0.0010 0.0371 -0.0260 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8918 -0.8269 -0.8113 -0.7891 -0.7684 -0.7482 -0.7210 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0073 1.9998 1.0002 1 FE1 1s -0.0329 -0.0044 -0.0435 -0.0014 -0.0016 0.0060 0.0064 0.0006 0.0297 -0.0027 2 FE1 1s -0.0717 -0.0082 -0.0827 -0.0030 -0.0032 0.0099 0.0108 0.0015 0.0541 -0.0048 3 FE1 1s -0.0503 -0.0122 -0.1152 -0.0018 -0.0051 0.0177 0.0217 0.0010 0.0525 -0.0120 4 FE1 1s -0.0076 0.0258 0.0713 -0.0006 0.0302 0.1917 0.0133 0.0062 -0.1143 0.0402 5 FE1 1s 0.0747 -0.1674 -0.0874 0.0227 -0.0791 -0.5239 -0.0365 -0.0495 0.1214 0.0192 6 FE1 1s -0.0649 -0.0107 0.0037 -0.0026 -0.0044 0.0391 0.0582 -0.0063 -0.0081 0.0063 7 FE1 2px -0.0002 0.0018 -0.0013 0.0092 0.0027 0.0016 -0.0051 -0.0002 -0.0015 0.0003 8 FE1 2px -0.0018 0.0130 -0.0096 0.0654 0.0192 0.0114 -0.0360 -0.0018 -0.0105 0.0021 9 FE1 2px -0.0019 0.0100 -0.0096 0.0295 0.0141 0.0157 -0.0403 0.0044 -0.0022 0.0010 10 FE1 2px 0.0063 -0.0382 0.0103 -0.0856 0.0323 0.0000 0.0104 -0.0146 0.0132 -0.0066 11 FE1 2px 0.0084 0.0418 0.0415 -0.0483 -0.0942 -0.0795 0.1812 -0.0148 -0.0104 -0.0025 12 FE1 2pz 0.0028 0.0000 -0.0042 0.0002 0.0010 0.0082 0.0032 0.0002 0.0014 -0.0002 13 FE1 2pz 0.0198 -0.0002 -0.0296 0.0017 0.0072 0.0585 0.0224 0.0014 0.0090 -0.0011 14 FE1 2pz -0.0034 -0.0024 -0.0397 0.0005 0.0071 0.0649 0.0274 -0.0002 0.0027 0.0018 15 FE1 2pz 0.1317 0.0046 0.0673 0.0001 -0.0353 -0.3096 -0.1053 0.0008 0.0633 -0.0471 16 FE1 2pz 0.0892 0.0504 0.1213 0.0039 0.0213 -0.0646 -0.1285 0.0180 -0.0091 -0.0183 17 FE1 3d0 -0.0440 -0.0139 -0.0722 -0.0620 0.0219 -0.0661 -0.0761 0.0060 -0.8112 0.0687 18 FE1 3d0 -0.0273 -0.0069 -0.0244 -0.0246 0.0086 -0.0171 -0.0230 -0.0018 -0.3284 0.0369 19 FE1 3d0 -0.1548 0.0366 0.0564 0.0019 0.0595 0.2185 -0.0231 0.0155 -0.0875 0.0164 20 FE1 3d1+ 0.0035 0.0069 0.0088 0.0366 -0.0196 -0.0147 0.0468 0.1244 0.0469 0.0019 21 FE1 3d1+ 0.0017 0.0041 0.0102 0.0196 -0.0223 -0.0221 0.0582 0.0374 0.0163 0.0013 22 FE1 3d1+ -0.0054 0.0558 0.0036 -0.0125 -0.1517 -0.0706 0.2173 -0.0254 -0.0209 0.0037 23 FE1 3d2+ -0.0007 0.0066 -0.0054 -0.0320 0.0494 0.0010 -0.0218 -0.6140 -0.0046 -0.0040 24 FE1 3d2+ 0.0003 0.0037 -0.0055 -0.0148 0.0467 0.0063 -0.0325 -0.1874 -0.0005 -0.0014 25 FE1 3d2+ -0.0135 0.0871 -0.0344 -0.0274 -0.0329 0.0315 -0.0290 0.0414 0.0101 0.0005 26 FE1 4f0 0.0006 0.0001 0.0007 0.0000 -0.0002 0.0010 0.0013 -0.0001 0.0005 0.0005 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0000 -0.0001 0.0003 0.0000 0.0003 0.0002 0.0000 28 FE1 4f2+ 0.0001 -0.0003 0.0003 0.0012 -0.0014 0.0002 -0.0013 -0.0004 -0.0001 0.0000 29 FE1 4f3+ 0.0006 0.0001 0.0004 0.0000 0.0002 0.0014 0.0006 -0.0001 -0.0002 0.0002 30 FE2 1s 0.0509 0.0023 0.0015 0.0002 0.0020 0.0124 0.0043 -0.0001 -0.0008 0.0021 31 FE2 1s 0.1071 0.0046 0.0106 0.0008 0.0049 0.0259 0.0084 -0.0002 -0.0009 0.0040 32 FE2 1s 0.1098 0.0068 -0.0219 -0.0013 0.0026 0.0325 0.0136 0.0001 -0.0099 0.0080 33 FE2 1s -0.1078 -0.0445 -0.1224 -0.0027 -0.0466 -0.2433 -0.0547 -0.0026 0.0601 -0.0571 34 FE2 1s -0.0436 0.1804 0.1476 -0.0195 0.0949 0.5236 0.0170 0.0500 -0.1123 -0.0173 35 FE2 1s 0.0394 0.0108 0.0281 0.0014 -0.0021 -0.0526 -0.0549 0.0051 0.0093 -0.0048 36 FE2 2px -0.0002 0.0092 -0.0006 -0.0085 0.0004 0.0002 -0.0005 -0.0009 0.0003 0.0000 37 FE2 2px -0.0014 0.0666 -0.0043 -0.0615 0.0028 0.0011 -0.0033 -0.0068 0.0021 -0.0004 38 FE2 2px -0.0012 0.0471 -0.0032 -0.0183 -0.0086 0.0048 -0.0081 0.0068 0.0005 0.0001 39 FE2 2px 0.0012 -0.0802 0.0054 0.1177 -0.0556 -0.0239 0.0504 -0.0061 -0.0116 0.0045 40 FE2 2px 0.0064 -0.2363 0.0145 0.0378 0.1134 -0.0063 -0.0114 -0.0363 0.0017 -0.0060 41 FE2 2pz -0.0079 0.0005 0.0085 0.0003 0.0011 0.0042 0.0011 0.0000 0.0017 -0.0004 42 FE2 2pz -0.0569 0.0037 0.0612 0.0019 0.0081 0.0304 0.0078 0.0004 0.0119 -0.0032 43 FE2 2pz -0.0537 0.0013 0.0397 0.0009 0.0061 0.0272 0.0085 -0.0011 -0.0019 0.0059 44 FE2 2pz 0.2813 0.0008 -0.1696 -0.0066 -0.0433 -0.2510 -0.0681 0.0061 0.0360 -0.0530 45 FE2 2pz 0.1561 0.0282 -0.0466 -0.0069 -0.0096 0.0025 -0.0377 0.0094 -0.0027 -0.0075 46 FE2 3d0 0.0201 0.0036 0.0252 -0.0003 0.0105 0.0462 0.0147 0.1387 -0.0508 -0.8468 47 FE2 3d0 0.0128 0.0046 0.0214 0.0000 0.0027 0.0114 -0.0008 0.0345 -0.0213 -0.2047 48 FE2 3d0 0.1559 -0.0320 0.0274 0.0068 0.0090 -0.1740 -0.0069 -0.0192 -0.0050 -0.0016 49 FE2 3d1+ -0.0039 0.0720 -0.0032 0.0489 -0.0591 0.0096 -0.0114 -0.3401 -0.0018 0.1233 50 FE2 3d1+ -0.0043 0.0836 -0.0031 0.0213 -0.0552 0.0086 -0.0102 -0.0672 -0.0020 0.0295 51 FE2 3d1+ -0.0029 0.1957 -0.0198 -0.0119 -0.1541 -0.0201 0.0584 0.0408 -0.0063 -0.0004 52 FE2 3d2+ -0.0028 0.0701 -0.0053 0.0756 0.0162 -0.0165 0.0318 -0.5324 -0.0063 -0.2948 53 FE2 3d2+ -0.0013 0.0711 -0.0060 0.0406 0.0016 -0.0125 0.0240 -0.1135 -0.0041 -0.0662 54 FE2 3d2+ -0.0159 0.0510 0.0071 0.0608 0.0416 0.0404 -0.0954 0.0508 0.0001 0.0132 55 FE2 4f0 0.0001 0.0010 0.0013 -0.0001 0.0000 0.0015 0.0003 0.0000 -0.0016 0.0009 56 FE2 4f1+ -0.0002 -0.0012 0.0003 -0.0007 0.0006 0.0001 0.0000 0.0004 0.0001 -0.0001 57 FE2 4f2+ -0.0005 -0.0005 0.0003 0.0017 0.0018 -0.0005 0.0011 0.0009 -0.0001 0.0004 58 FE2 4f3+ -0.0001 -0.0001 -0.0014 0.0000 -0.0003 -0.0014 -0.0004 0.0000 0.0005 -0.0003 59 H1 1s -0.0323 0.0115 0.0092 0.0080 -0.0371 0.0040 -0.0244 -0.0201 -0.0224 -0.0079 60 H1 1s -0.0224 -0.0724 0.0535 -0.0018 -0.0188 -0.0340 0.0542 -0.0419 -0.0176 -0.0045 61 H23 1s -0.0643 -0.0117 0.0271 -0.0164 0.0393 -0.0278 0.0089 0.0252 -0.0226 -0.0163 62 H23 1s -0.0571 0.0738 0.0598 0.0013 0.0261 -0.0107 -0.0843 0.0423 -0.0066 0.0015 63 O1 1s -0.0181 -0.0143 0.0173 0.0125 -0.0279 -0.0128 -0.0035 -0.0467 -0.0134 -0.0062 64 O1 1s 0.0301 -0.0329 -0.0067 -0.0249 0.0676 -0.0162 0.0797 0.0729 0.0373 0.0135 65 O1 2px -0.0731 0.0154 0.0287 0.0217 -0.0795 0.0003 -0.0420 -0.0545 -0.0333 -0.0171 66 O1 2px -0.0522 0.0473 -0.0002 0.0188 -0.0658 0.0187 -0.0605 -0.0594 -0.0428 -0.0199 67 O1 2px -0.0017 0.1026 -0.0496 0.0077 -0.0037 0.0412 -0.0940 0.0037 -0.0200 -0.0002 68 O1 2pz 0.1414 0.0017 0.1764 -0.4390 0.1407 0.2264 0.0262 -0.0280 -0.0200 0.0238 69 O1 2pz 0.1139 0.0207 0.1452 -0.3657 0.0905 0.1730 0.0344 -0.0196 -0.0174 0.0204 70 O1 2pz -0.1616 -0.0922 0.0536 -0.0132 0.1877 0.3476 -0.0599 0.0074 -0.0458 0.0129 71 O1 3d0 0.0005 -0.0012 -0.0009 0.0027 0.0018 -0.0025 0.0020 0.0006 0.0028 0.0001 72 O1 3d1+ -0.0022 -0.0035 -0.0018 0.0010 0.0031 0.0014 -0.0014 -0.0001 -0.0001 0.0003 73 O1 3d2+ -0.0013 0.0001 -0.0002 0.0005 -0.0014 0.0000 -0.0008 -0.0019 -0.0028 -0.0005 74 O23 1s -0.0388 0.0136 0.0281 -0.0147 0.0262 -0.0296 -0.0263 0.0487 0.0083 -0.0048 75 O23 1s 0.0492 0.0363 -0.0331 0.0347 -0.0600 0.0712 -0.0419 -0.0792 0.0333 0.0104 76 O23 2px 0.0776 -0.2122 0.0025 -0.0745 -0.6082 0.2227 -0.2741 -0.0934 0.0107 -0.0208 77 O23 2px 0.0527 -0.1405 0.0147 -0.0595 -0.5088 0.1897 -0.2505 -0.0918 0.0217 -0.0154 78 O23 2px -0.0260 0.2007 -0.0287 0.0124 -0.1001 0.1142 -0.2670 0.0618 0.0349 0.0122 79 O23 2py 0.1278 0.1418 -0.0814 0.0851 0.2537 -0.0573 0.1563 -0.0197 0.0048 0.0465 80 O23 2py 0.0928 0.1404 -0.0398 0.0737 0.2036 -0.0649 0.1053 -0.0283 0.0279 0.0500 81 O23 2py 0.0097 0.0023 0.0324 0.0014 0.0229 -0.0461 0.0707 -0.0369 0.0292 0.0056 82 O23 2pz 0.2628 0.0661 0.3382 0.4593 -0.0190 0.4104 0.1752 0.0101 -0.1599 0.0940 83 O23 2pz 0.2163 0.0307 0.2728 0.3829 0.0042 0.3321 0.1150 0.0042 -0.1330 0.0831 84 O23 2pz -0.3442 0.2356 0.0792 -0.0073 -0.0595 0.5924 0.2926 0.0300 -0.1279 0.0233 85 O23 3d2- -0.0024 -0.0001 -0.0003 -0.0010 0.0027 -0.0013 0.0018 0.0027 -0.0039 -0.0007 86 O23 3d1- 0.0038 -0.0037 0.0031 0.0009 0.0014 -0.0003 -0.0044 -0.0005 0.0012 -0.0009 87 O23 3d0 0.0008 0.0009 -0.0026 -0.0024 -0.0025 -0.0016 -0.0027 -0.0008 0.0051 0.0001 88 O23 3d1+ 0.0025 0.0007 0.0015 0.0009 0.0038 -0.0016 0.0022 0.0010 0.0004 -0.0004 89 O23 3d2+ 0.0014 -0.0002 0.0001 0.0006 0.0007 -0.0001 0.0011 0.0003 0.0022 0.0008 90 N12 1s 0.0215 0.0017 0.0818 -0.0097 -0.0356 -0.0972 0.0271 -0.0037 -0.0020 -0.0023 91 N12 2px -0.0529 -0.0009 -0.1931 0.0200 0.0889 0.2355 -0.0671 0.0094 0.0109 0.0051 92 N12 2px -0.0662 -0.0088 -0.1839 0.0599 0.1573 0.2871 -0.1870 0.0336 -0.0004 0.0048 93 N12 2py -0.0922 -0.0013 -0.3363 0.0461 0.1529 0.4121 -0.1241 0.0268 0.0171 0.0092 94 N12 2py -0.1147 0.0298 -0.2979 0.0309 0.1467 0.4166 -0.1269 0.0463 -0.0074 0.0091 95 N12 2pz -0.0777 -0.0001 -0.2754 0.0362 0.1275 0.3287 -0.1042 0.0179 -0.0047 0.0089 96 N12 2pz -0.0719 -0.0208 -0.3356 0.0355 0.1460 0.4120 -0.0836 0.0316 0.0217 0.0122 97 N3 1s 0.0091 0.0068 0.0255 0.0123 0.0308 -0.0112 -0.0885 0.0053 0.0071 -0.0019 98 N3 2px 0.0253 0.0194 0.0683 0.0322 0.0817 -0.0330 -0.2392 0.0149 0.0090 -0.0042 99 N3 2px 0.0311 0.0189 0.0186 0.0394 0.0941 -0.0090 -0.2581 0.0340 0.0295 -0.0038 100 N3 2pz -0.0485 -0.0393 -0.1262 -0.0673 -0.1663 0.0543 0.4738 -0.0373 -0.0377 0.0099 101 N3 2pz -0.0498 -0.0317 -0.1636 -0.0760 -0.2100 0.0724 0.5899 -0.0629 -0.0358 0.0122 102 N45 1s -0.0808 -0.0698 0.0593 0.0083 0.0343 0.0221 0.0131 -0.0096 -0.0039 0.0029 103 N45 2px 0.1999 0.1733 -0.1449 -0.0141 -0.0828 -0.0587 -0.0322 0.0268 0.0082 -0.0065 104 N45 2px 0.1773 0.2981 -0.1310 -0.0648 -0.1472 -0.0685 -0.0187 0.0471 0.0058 -0.0035 105 N45 2py 0.3450 0.3118 -0.2510 -0.0420 -0.1489 -0.0985 -0.0614 0.0507 0.0156 -0.0079 106 N45 2py 0.2868 0.2677 -0.1874 -0.0080 -0.1076 -0.1020 -0.0707 0.0582 0.0087 -0.0050 107 N45 2pz -0.2787 -0.2589 0.1983 0.0324 0.1171 0.0755 0.0463 -0.0420 -0.0098 0.0133 108 N45 2pz -0.3109 -0.2796 0.2850 0.0377 0.1866 0.1316 0.0732 -0.0618 -0.0381 0.0070 109 N6 1s -0.0441 0.0743 0.0227 -0.0062 -0.0231 0.0177 -0.0024 0.0091 -0.0025 0.0025 110 N6 2px -0.2176 0.3741 0.1094 -0.0335 -0.1132 0.0914 -0.0142 0.0547 -0.0115 0.0121 111 N6 2px -0.1951 0.4296 0.0793 -0.0374 -0.1299 0.1066 -0.0239 0.0827 -0.0095 0.0163 112 N6 2pz -0.1516 0.2686 0.0727 -0.0256 -0.0782 0.0601 -0.0105 0.0385 -0.0064 0.0106 113 N6 2pz -0.1662 0.2968 0.1048 -0.0260 -0.0994 0.0808 0.0128 0.0527 -0.0199 0.0106 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1981 -0.1744 -0.1608 -0.1426 -0.1325 -0.1047 -0.0900 Occ. No. 1.0073 1.0002 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0007 -0.0018 -0.0002 0.0065 0.0175 -0.0006 -0.0003 0.0002 -0.0004 -0.0245 2 FE1 1s -0.0023 -0.0041 0.0000 0.0176 0.0375 -0.0003 0.0027 0.0002 -0.0028 -0.0542 3 FE1 1s 0.0022 -0.0039 -0.0025 0.0006 0.0405 -0.0055 -0.0124 0.0014 0.0067 -0.0523 4 FE1 1s -0.0144 0.0139 0.0061 -0.0254 -0.3577 0.0555 0.1112 -0.0669 -0.1315 0.6303 5 FE1 1s 0.0391 -0.0130 0.0117 -1.7419 2.0063 -0.4128 0.5495 0.2829 3.3341 -0.2311 6 FE1 1s 0.0048 0.0033 -0.0028 -0.0872 -0.6387 0.0093 -0.7353 -0.0782 3.5419 -1.9641 7 FE1 2px 0.0014 0.0005 -0.0008 0.0001 0.0000 0.0018 -0.0002 -0.0021 -0.0005 0.0006 8 FE1 2px 0.0099 0.0041 -0.0056 0.0007 -0.0003 0.0130 -0.0012 -0.0150 -0.0033 0.0042 9 FE1 2px -0.0021 -0.0030 0.0017 0.0010 -0.0039 -0.0105 -0.0021 -0.0004 -0.0037 0.0069 10 FE1 2px -0.0078 -0.0250 0.0362 -0.0063 0.0340 0.2733 0.0014 -0.0572 0.0125 -0.0678 11 FE1 2px 0.0186 0.0216 -0.0291 -0.0421 -0.0017 0.1256 -0.3015 2.2028 -0.0042 -0.0749 12 FE1 2pz -0.0003 -0.0004 0.0001 -0.0012 0.0008 -0.0003 0.0034 0.0003 0.0026 0.0006 13 FE1 2pz -0.0021 -0.0027 0.0010 -0.0084 0.0055 -0.0019 0.0244 0.0022 0.0190 0.0039 14 FE1 2pz -0.0006 -0.0002 0.0008 -0.0114 -0.0171 0.0017 -0.0102 -0.0021 -0.0006 0.0270 15 FE1 2pz 0.0202 -0.0029 -0.0106 0.0482 0.2032 -0.0332 0.1831 0.0639 0.1228 -0.3343 16 FE1 2pz -0.0099 -0.0030 0.0020 0.6004 -0.8641 0.1966 -1.2813 -0.2340 -2.5166 1.2038 17 FE1 3d0 -0.0540 -0.0250 0.0279 0.0010 0.0203 -0.0041 0.0231 0.0034 0.0193 -0.0278 18 FE1 3d0 -0.0195 -0.0045 0.0099 0.0150 0.0025 -0.0045 0.0120 0.0015 -0.0071 -0.0181 19 FE1 3d0 -0.0252 -0.0043 0.0112 0.0946 -0.1455 0.0682 0.0230 -0.0278 -0.0019 0.1156 20 FE1 3d1+ -0.6102 -0.6098 0.1245 -0.0003 -0.0031 -0.0089 -0.0074 -0.0206 -0.0067 0.0056 21 FE1 3d1+ -0.1931 -0.1962 0.0332 -0.0004 -0.0018 -0.0163 -0.0061 0.0025 -0.0038 0.0028 22 FE1 3d1+ 0.0392 0.0671 -0.0831 0.0079 -0.0246 -0.0406 0.1047 -0.3767 0.0242 0.0878 23 FE1 3d2+ -0.1123 -0.1120 -0.6148 -0.0005 0.0025 0.0152 0.0061 -0.0014 0.0049 -0.0013 24 FE1 3d2+ -0.0364 -0.0404 -0.1810 -0.0012 0.0057 0.0058 0.0000 -0.0104 0.0022 -0.0116 25 FE1 3d2+ -0.0384 -0.0042 -0.0061 0.0039 -0.0481 0.0735 0.0161 0.2089 0.0019 0.1523 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0001 0.0000 -0.0001 -0.0004 -0.0006 27 FE1 4f1+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0002 0.0002 -0.0003 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0002 0.0000 30 FE2 1s -0.0005 0.0005 0.0000 0.0177 0.0130 0.0004 -0.0122 0.0008 -0.0147 -0.0331 31 FE2 1s -0.0008 0.0008 0.0000 0.0438 0.0292 0.0004 -0.0231 0.0023 -0.0331 -0.0782 32 FE2 1s -0.0026 0.0023 0.0001 0.0251 0.0289 0.0034 -0.0449 0.0004 -0.0345 -0.0637 33 FE2 1s 0.0222 -0.0129 -0.0060 -0.2819 -0.1636 0.0077 0.1595 -0.0208 0.2904 0.5116 34 FE2 1s -0.0438 0.0094 -0.0074 1.4765 -1.6546 0.4415 -1.4053 -0.3200 -2.7556 2.5563 35 FE2 1s -0.0034 -0.0007 0.0005 -0.5159 -0.1491 0.0141 1.0797 0.0825 -3.9435 0.3149 36 FE2 2px 0.0013 -0.0007 0.0017 -0.0001 0.0004 0.0036 -0.0001 0.0000 0.0003 0.0000 37 FE2 2px 0.0093 -0.0049 0.0122 -0.0009 0.0031 0.0262 -0.0010 0.0002 0.0025 -0.0002 38 FE2 2px -0.0034 0.0035 -0.0043 -0.0018 0.0013 -0.0046 -0.0048 0.0115 0.0008 0.0005 39 FE2 2px -0.0007 0.0258 -0.0451 0.0363 -0.0236 0.1422 0.0955 -0.2248 -0.0170 -0.0324 40 FE2 2px 0.0189 -0.0236 0.0470 -0.0512 0.0252 -1.7151 -0.0181 -1.3679 -0.0078 0.0296 41 FE2 2pz 0.0002 -0.0001 -0.0001 -0.0020 0.0022 -0.0001 -0.0012 -0.0003 0.0007 -0.0007 42 FE2 2pz 0.0012 -0.0004 -0.0007 -0.0144 0.0158 -0.0011 -0.0086 -0.0023 0.0049 -0.0051 43 FE2 2pz -0.0012 0.0012 0.0007 0.0322 -0.0013 -0.0024 0.0136 0.0004 -0.0186 -0.0301 44 FE2 2pz 0.0164 -0.0064 -0.0101 -0.3592 0.0991 0.0369 -0.2775 0.0048 0.1641 0.2739 45 FE2 2pz -0.0074 0.0028 -0.0030 1.3031 -1.3201 0.0313 0.7938 0.0181 -1.9325 0.6153 46 FE2 3d0 0.1775 -0.1827 -0.1315 0.0187 -0.0145 -0.0007 0.0155 0.0005 -0.0200 0.0019 47 FE2 3d0 0.0416 -0.0444 -0.0324 -0.0005 0.0034 0.0011 0.0127 -0.0030 0.0000 0.0049 48 FE2 3d0 0.0238 -0.0039 0.0114 -0.1513 0.1198 -0.0726 0.0489 0.1147 0.2387 -0.0969 49 FE2 3d1+ 0.5407 -0.5441 0.3351 0.0014 -0.0021 -0.0181 0.0021 -0.0212 -0.0031 0.0019 50 FE2 3d1+ 0.1163 -0.1204 0.0615 0.0001 0.0010 0.0140 0.0005 -0.0041 0.0005 -0.0036 51 FE2 3d1+ -0.0276 0.0627 -0.0885 -0.0184 0.0146 -0.2470 0.0386 -0.2446 0.0336 -0.0173 52 FE2 3d2+ -0.2930 0.2962 0.5335 0.0009 0.0000 0.0097 0.0015 -0.0061 0.0002 0.0047 53 FE2 3d2+ -0.0678 0.0749 0.1080 -0.0030 0.0047 0.0109 -0.0001 0.0073 0.0043 -0.0058 54 FE2 3d2+ -0.0240 -0.0133 -0.0184 0.0251 -0.0420 -0.1466 0.0005 -0.1753 -0.0427 0.0926 55 FE2 4f0 -0.0004 0.0003 0.0000 -0.0002 -0.0006 -0.0001 0.0007 -0.0001 -0.0002 0.0009 56 FE2 4f1+ -0.0004 0.0005 0.0000 0.0000 0.0000 -0.0003 -0.0001 -0.0001 -0.0001 -0.0003 57 FE2 4f2+ 0.0002 -0.0003 -0.0008 -0.0001 0.0000 0.0004 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ 0.0001 0.0000 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0005 59 H1 1s 0.0250 0.0006 0.0055 -0.0076 -0.0180 -0.0041 0.0194 0.0083 0.0174 0.0349 60 H1 1s 0.0360 0.0063 0.0084 0.0371 0.0601 -0.0627 -0.0436 0.0039 -0.0687 -0.1528 61 H23 1s -0.0215 -0.0071 -0.0093 -0.0165 -0.0321 0.0034 0.0362 -0.0049 0.0318 0.0753 62 H23 1s -0.0349 -0.0082 -0.0080 0.1006 0.0682 0.0368 -0.0119 -0.0042 -0.1309 -0.3159 63 O1 1s 0.0361 0.0060 0.0060 -0.0237 -0.0411 -0.0340 0.0307 0.0237 0.0228 0.0515 64 O1 1s -0.0497 -0.0174 0.0012 0.0818 0.1329 0.1818 -0.0836 -0.1054 -0.0835 -0.2107 65 O1 2px 0.0540 -0.0019 0.0154 0.0180 0.0239 0.0505 -0.0070 -0.0397 -0.0145 -0.0108 66 O1 2px 0.0610 0.0031 0.0108 -0.0113 0.0254 0.1036 -0.0342 -0.0739 -0.0074 0.0122 67 O1 2px 0.0034 0.0047 -0.0040 -0.1462 -0.1981 0.3730 0.1485 -0.0746 0.2326 0.5107 68 O1 2pz -0.0190 -0.0249 0.1082 -0.0195 0.0055 -0.0397 0.0295 -0.0480 0.0035 0.0210 69 O1 2pz -0.0228 -0.0250 0.1019 -0.0248 -0.0006 -0.0525 0.0577 -0.0623 0.0132 0.0434 70 O1 2pz -0.0266 -0.0426 0.0647 0.1860 -0.1535 -0.1457 -0.1756 -0.5333 -0.2727 0.0305 71 O1 3d0 -0.0018 -0.0002 -0.0014 -0.0008 -0.0004 -0.0037 -0.0019 0.0018 -0.0006 0.0001 72 O1 3d1+ -0.0009 -0.0022 0.0030 0.0011 -0.0012 0.0006 -0.0007 0.0014 -0.0008 0.0001 73 O1 3d2+ 0.0022 0.0001 0.0005 0.0013 0.0020 0.0032 -0.0010 -0.0021 -0.0005 -0.0008 74 O23 1s -0.0347 -0.0089 -0.0063 -0.0448 -0.0766 0.0318 0.0638 -0.0170 0.0411 0.1143 75 O23 1s 0.0474 0.0236 -0.0001 0.1547 0.2304 -0.1719 -0.2236 0.0859 -0.1805 -0.4157 76 O23 2px -0.0726 0.0266 0.0030 -0.0141 -0.0062 0.0878 0.0126 -0.0573 0.0103 -0.0092 77 O23 2px -0.0704 0.0269 -0.0048 0.0138 0.0012 0.0489 0.0326 -0.0405 0.0003 -0.0566 78 O23 2px -0.0631 -0.0015 -0.0256 0.2566 0.0162 0.6047 0.1941 -0.2505 -0.2127 -0.2866 79 O23 2py 0.0952 -0.0038 0.0231 -0.0258 -0.0426 0.0104 0.0337 -0.0058 0.0232 0.0576 80 O23 2py 0.1009 0.0062 0.0187 0.0309 -0.0396 0.0736 0.1136 -0.0450 0.0132 0.0107 81 O23 2py 0.0404 0.0156 0.0011 0.2858 0.3563 0.0002 -0.0692 0.0507 -0.3127 -1.3379 82 O23 2pz -0.0090 0.0445 -0.0914 -0.0398 0.0137 0.0319 0.0579 0.0491 0.0195 0.0400 83 O23 2pz -0.0040 0.0407 -0.0883 -0.0553 0.0098 0.0315 0.0909 0.0617 0.0349 0.0766 84 O23 2pz -0.0317 0.0544 -0.0681 0.2907 -0.2483 0.4964 -0.4301 0.3348 -0.3997 0.0799 85 O23 3d2- -0.0009 -0.0001 -0.0004 0.0019 0.0028 -0.0039 -0.0027 0.0022 -0.0007 -0.0018 86 O23 3d1- -0.0011 -0.0027 0.0017 -0.0018 0.0019 -0.0003 -0.0002 0.0004 0.0003 0.0002 87 O23 3d0 0.0020 0.0005 0.0014 -0.0013 -0.0003 0.0040 -0.0028 -0.0023 -0.0010 0.0009 88 O23 3d1+ 0.0007 -0.0002 0.0023 -0.0012 0.0011 0.0010 0.0004 0.0029 0.0008 0.0000 89 O23 3d2+ 0.0023 0.0011 0.0009 -0.0012 -0.0017 -0.0006 0.0014 0.0005 0.0006 -0.0002 90 N12 1s 0.0063 0.0044 -0.0065 0.0089 0.0310 0.0044 0.0248 -0.0050 0.0129 -0.0356 91 N12 2px -0.0237 -0.0192 0.0163 -0.0105 -0.0190 -0.0226 0.0049 0.0643 0.0073 0.0277 92 N12 2px -0.0381 -0.0408 0.0568 0.0034 0.0115 -0.0021 0.0524 -0.0065 0.0430 -0.0151 93 N12 2py -0.0293 -0.0206 0.0361 -0.0172 -0.0302 -0.0005 0.0254 -0.0403 0.0127 0.0723 94 N12 2py -0.0591 -0.0376 0.0410 0.0094 -0.0182 0.0294 0.1476 -0.1410 0.0864 0.1543 95 N12 2pz -0.0286 -0.0216 0.0256 -0.0053 -0.0453 0.0069 -0.0735 -0.0234 -0.0783 0.0919 96 N12 2pz -0.0419 -0.0398 0.0506 -0.0134 -0.0129 0.0034 -0.0332 -0.0761 -0.0774 0.0834 97 N3 1s -0.0063 -0.0056 0.0069 0.0045 0.0132 -0.0079 0.0065 0.0096 0.0036 -0.0160 98 N3 2px -0.0132 -0.0107 0.0190 0.0071 -0.0030 -0.0079 -0.0377 0.0012 -0.0326 0.0147 99 N3 2px -0.0364 -0.0328 0.0389 -0.0068 -0.0360 0.0158 -0.0859 -0.1461 -0.0917 0.0641 100 N3 2pz 0.0403 0.0362 -0.0446 -0.0108 -0.0200 0.0138 0.0038 0.0072 -0.0087 0.0538 101 N3 2pz 0.0658 0.0661 -0.0814 -0.0243 -0.0023 0.0088 0.0498 0.0720 0.0265 0.0681 102 N45 1s 0.0053 -0.0050 0.0113 0.0455 0.0002 0.0140 0.0081 0.0052 -0.0240 -0.0404 103 N45 2px -0.0172 0.0180 -0.0321 -0.0171 -0.0262 -0.1011 0.0211 -0.0363 0.0082 0.0297 104 N45 2px -0.0220 0.0365 -0.0659 0.0317 -0.0554 -0.1097 0.1176 -0.0364 -0.0044 -0.0240 105 N45 2py -0.0251 0.0231 -0.0557 -0.0286 -0.0383 0.0457 0.0400 0.0447 0.0347 0.0993 106 N45 2py -0.0294 0.0220 -0.0578 0.0702 -0.1081 0.1301 0.1786 0.1455 0.0158 0.1722 107 N45 2pz 0.0215 -0.0208 0.0457 0.0959 -0.0416 -0.0056 0.0751 0.0169 -0.1108 -0.0617 108 N45 2pz 0.0367 -0.0366 0.0755 0.0390 0.0593 -0.0400 -0.0413 0.0694 -0.1715 -0.2363 109 N6 1s -0.0066 0.0063 -0.0110 0.0230 -0.0016 -0.0153 0.0040 -0.0002 -0.0137 -0.0194 110 N6 2px -0.0358 0.0334 -0.0618 0.0176 0.0204 -0.0062 -0.0237 0.0174 -0.0200 -0.0481 111 N6 2px -0.0529 0.0469 -0.0894 -0.0178 0.0439 0.1126 -0.1002 0.0565 -0.0315 -0.0568 112 N6 2pz -0.0269 0.0257 -0.0422 0.0491 -0.0231 0.0001 0.0441 0.0007 -0.0550 -0.0398 113 N6 2pz -0.0312 0.0381 -0.0650 0.0282 0.0091 0.0401 0.0316 0.0147 -0.0765 -0.1154 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0770 -0.0557 -0.0406 -0.0292 -0.0253 -0.0204 -0.0051 0.0069 0.0115 0.0341 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0025 -0.0017 -0.0019 -0.0030 -0.0050 -0.0081 -0.0026 0.0172 0.0166 -0.0015 2 FE1 1s -0.0051 -0.0033 -0.0007 -0.0040 -0.0114 -0.0174 -0.0012 0.0403 0.0161 0.0052 3 FE1 1s -0.0067 -0.0056 -0.0180 -0.0171 -0.0086 -0.0189 -0.0218 0.0327 0.1189 -0.0372 4 FE1 1s 0.1286 -0.0020 0.3953 0.0367 -0.5958 -0.0885 -0.3796 0.6658 -2.0711 0.5748 5 FE1 1s 0.1762 0.2719 3.7875 0.2332 2.6326 0.3378 0.2352 -5.0004 -1.0793 -2.6159 6 FE1 1s -0.2266 0.2953 1.9052 0.3190 0.5676 0.2160 0.5383 -1.7161 -0.9090 -0.5677 7 FE1 2px -0.0024 0.0001 0.0006 -0.0008 0.0012 0.0028 0.0014 0.0007 -0.0002 -0.0015 8 FE1 2px -0.0170 0.0007 0.0042 -0.0055 0.0087 0.0200 0.0102 0.0048 -0.0014 -0.0111 9 FE1 2px -0.0196 -0.0033 0.0022 -0.0158 -0.0011 0.0082 -0.0030 -0.0113 -0.0076 0.0066 10 FE1 2px 0.5045 -0.1284 -0.0244 0.4007 -0.0406 0.1178 0.0927 0.0477 0.0239 -0.0452 11 FE1 2px -0.1258 1.1414 0.0432 0.2524 0.4454 0.5028 0.3455 1.0777 0.2994 -1.0286 12 FE1 2pz 0.0008 -0.0008 0.0000 -0.0005 0.0007 -0.0031 -0.0039 0.0082 -0.0039 -0.0008 13 FE1 2pz 0.0057 -0.0054 0.0002 -0.0036 0.0053 -0.0226 -0.0283 0.0598 -0.0284 -0.0057 14 FE1 2pz 0.0090 -0.0050 0.0064 0.0070 0.0398 -0.0189 -0.0171 -0.0157 0.0052 -0.0142 15 FE1 2pz -0.0835 0.0210 -0.3320 -0.1531 -0.1941 0.2581 0.5715 0.3246 0.6478 0.1544 16 FE1 2pz 0.1978 -0.3141 -1.2763 -0.2960 -1.1631 -0.4550 -1.2635 3.5194 0.7331 1.4431 17 FE1 3d0 -0.0038 0.0003 0.0037 -0.0021 -0.0317 -0.0098 -0.0731 0.0279 0.0851 0.0163 18 FE1 3d0 -0.0030 0.0013 0.0211 -0.0014 -0.0274 -0.0084 -0.0861 0.0068 -0.0028 -0.0160 19 FE1 3d0 -0.0148 0.0325 -0.3225 0.3020 0.4797 -0.1067 0.4359 -0.9722 0.0549 0.1007 20 FE1 3d1+ 0.0151 -0.0242 0.0025 0.0208 0.0111 0.0631 0.0041 -0.0072 -0.0080 0.0073 21 FE1 3d1+ -0.0148 0.0035 0.0018 0.0086 0.0202 0.0409 0.0024 0.0036 0.0025 0.0039 22 FE1 3d1+ -0.1508 -0.0231 -0.0222 0.0023 -0.3229 -0.2074 -0.1571 -0.2626 -0.1866 0.2212 23 FE1 3d2+ -0.0139 0.0157 -0.0018 0.0042 0.0210 0.0391 -0.0116 0.0244 0.0113 -0.0113 24 FE1 3d2+ 0.0164 -0.0237 0.0021 -0.0027 0.0307 0.0305 0.0039 0.0241 0.0204 -0.0133 25 FE1 3d2+ -0.3252 0.5210 -0.0377 0.3073 -0.3489 -0.1178 -0.1369 -0.1192 -0.2203 0.1361 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0010 0.0021 -0.0007 0.0007 0.0006 27 FE1 4f1+ 0.0004 -0.0006 0.0000 -0.0003 -0.0002 -0.0003 0.0004 0.0003 -0.0001 -0.0010 28 FE1 4f2+ 0.0003 0.0002 -0.0001 -0.0007 -0.0002 -0.0014 -0.0001 -0.0008 0.0002 0.0008 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0002 -0.0005 -0.0002 0.0008 0.0000 -0.0012 0.0002 30 FE2 1s -0.0002 -0.0014 0.0083 0.0095 0.0359 -0.0032 0.0402 0.0132 0.0485 0.0940 31 FE2 1s -0.0019 -0.0036 0.0118 0.0210 0.0825 -0.0085 0.0802 0.0287 0.0894 0.1966 32 FE2 1s 0.0060 -0.0018 0.0479 0.0257 0.0848 -0.0044 0.1413 0.0362 0.2002 0.2975 33 FE2 1s 0.0400 -0.0334 -0.2428 0.0620 0.0840 -0.3356 -1.5642 -0.1463 -2.5044 -2.2122 34 FE2 1s 0.3020 -0.4009 -3.3815 -0.1692 -1.6488 -0.5792 0.3744 5.1010 4.2558 3.8810 35 FE2 1s -0.0740 -0.2212 -2.1121 -0.3675 -0.9745 0.0102 -0.4272 1.4996 0.5095 0.3249 36 FE2 2px -0.0020 -0.0001 0.0000 -0.0028 0.0043 0.0038 0.0011 0.0035 0.0022 -0.0050 37 FE2 2px -0.0149 -0.0005 -0.0003 -0.0203 0.0320 0.0282 0.0084 0.0257 0.0163 -0.0367 38 FE2 2px -0.0067 0.0057 -0.0010 0.0109 0.0171 0.0191 0.0076 0.0195 0.0082 -0.0242 39 FE2 2px 0.3500 -0.3383 0.0123 -0.1371 -0.3717 -0.3355 -0.1882 -0.4812 -0.1986 0.5794 40 FE2 2px -1.0988 -0.4402 0.1149 -1.5061 0.7127 -0.3097 0.1813 0.0199 0.2682 -0.1746 41 FE2 2pz -0.0014 0.0007 -0.0023 -0.0028 -0.0103 0.0038 0.0005 -0.0030 0.0027 -0.0052 42 FE2 2pz -0.0100 0.0048 -0.0168 -0.0203 -0.0761 0.0277 0.0040 -0.0220 0.0202 -0.0384 43 FE2 2pz -0.0085 0.0038 -0.0034 0.0006 -0.0129 0.0064 -0.0112 -0.0435 -0.0286 -0.0185 44 FE2 2pz 0.1769 -0.1005 0.1205 0.0929 0.6595 -0.2861 0.0797 1.1736 0.2018 0.7806 45 FE2 2pz -0.1331 -0.1704 -2.9360 -0.6825 -2.0478 0.4106 0.7157 2.1387 1.4287 0.9155 46 FE2 3d0 0.0021 0.0039 0.0682 0.0058 -0.0103 0.0003 -0.0221 -0.0262 0.0242 -0.0006 47 FE2 3d0 -0.0025 0.0056 0.0344 -0.0012 -0.0686 -0.0009 -0.0491 0.0103 -0.0473 -0.0155 48 FE2 3d0 0.0617 -0.1281 -0.4927 -0.2809 0.8127 0.1777 1.1110 0.9866 0.8457 0.3525 49 FE2 3d1+ -0.0011 0.0495 -0.0018 0.0060 -0.0061 -0.0125 -0.0043 -0.0048 -0.0058 0.0130 50 FE2 3d1+ 0.0338 0.0026 -0.0041 0.0101 0.0019 0.0046 0.0011 0.0013 0.0039 -0.0118 51 FE2 3d1+ -0.0326 -0.3135 0.0579 -0.2676 -0.0193 -0.0168 0.0917 0.0473 0.0636 -0.1054 52 FE2 3d2+ -0.0441 -0.0302 0.0060 -0.0105 0.0001 -0.0072 0.0064 0.0033 -0.0004 -0.0032 53 FE2 3d2+ 0.0175 -0.0290 0.0052 -0.0038 0.0015 0.0109 0.0102 0.0106 0.0084 -0.0100 54 FE2 3d2+ -0.3937 0.3229 -0.0712 0.0659 -0.0081 -0.2471 -0.1490 -0.2180 -0.0747 0.2153 55 FE2 4f0 0.0008 0.0004 0.0021 0.0004 -0.0007 -0.0003 -0.0013 0.0003 -0.0015 -0.0007 56 FE2 4f1+ 0.0012 0.0005 0.0002 -0.0017 0.0014 0.0010 -0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ -0.0012 -0.0014 0.0006 -0.0013 0.0008 0.0007 -0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 0.0001 0.0000 -0.0009 0.0007 59 H1 1s 0.0307 -0.0490 -0.0142 0.0067 0.0121 0.0137 -0.0231 0.0117 -0.0804 -0.0110 60 H1 1s -0.3006 0.2833 0.0452 -0.1426 0.1421 -0.0942 -0.0881 0.1618 -0.2319 -0.2159 61 H23 1s -0.0082 0.0398 -0.0243 -0.0003 0.0467 -0.0512 -0.0050 0.0489 -0.1290 -0.0515 62 H23 1s 0.2206 -0.2672 0.0529 0.1218 -0.1201 0.0417 -0.3056 0.0529 -0.5825 -0.2943 63 O1 1s 0.0465 -0.0391 0.0007 0.0277 -0.0154 -0.0120 -0.0470 -0.0179 -0.0436 -0.0037 64 O1 1s -0.0516 0.0371 0.0150 -0.0424 0.0529 0.0553 0.1229 0.0698 0.1406 0.0241 65 O1 2px -0.0779 0.1171 0.0253 -0.0204 -0.0416 -0.0463 -0.0144 -0.0208 0.0616 -0.0637 66 O1 2px -0.0312 0.1281 0.0297 -0.0103 -0.0382 -0.0807 0.0334 -0.0539 0.1821 -0.0601 67 O1 2px 1.5504 -1.5937 -0.1703 0.7609 -0.0733 0.2525 -0.2927 -0.2008 -0.8650 0.8697 68 O1 2pz 0.0164 0.0185 0.0546 0.0503 -0.0926 0.0300 0.0213 0.0502 -0.0416 -0.0553 69 O1 2pz 0.0156 0.0184 0.0834 0.0446 -0.2204 0.0468 0.0160 0.0832 -0.0923 -0.0523 70 O1 2pz -0.2287 -0.3205 -0.4078 -0.3339 0.6898 -0.7243 -0.5199 -1.1858 0.1581 0.3377 71 O1 3d0 0.0020 0.0016 0.0002 0.0014 -0.0023 -0.0029 -0.0005 -0.0033 0.0013 0.0027 72 O1 3d1+ -0.0003 -0.0010 -0.0014 -0.0003 0.0025 -0.0024 -0.0040 -0.0063 -0.0026 -0.0051 73 O1 3d2+ -0.0016 0.0017 -0.0014 -0.0028 0.0028 -0.0005 -0.0003 0.0035 -0.0090 -0.0052 74 O23 1s -0.0174 0.0350 0.0119 -0.0238 0.0427 -0.0139 -0.0444 0.0317 -0.0532 -0.0981 75 O23 1s -0.0486 -0.0213 0.0151 0.0575 -0.1249 0.0264 0.0921 -0.0849 0.1282 0.4054 76 O23 2px 0.0843 0.0386 -0.0178 -0.0910 0.1248 -0.0453 0.1043 0.0945 0.0030 -0.0491 77 O23 2px 0.1150 0.0460 -0.0146 -0.1391 0.1738 -0.0785 0.1331 0.1727 -0.0575 -0.1308 78 O23 2px 0.1047 -0.1739 -0.1333 1.2990 -1.9652 0.2495 -1.0541 -1.6419 -0.3889 1.1376 79 O23 2py -0.1089 0.0916 -0.0392 0.0493 0.0571 -0.0863 0.0493 0.0543 -0.0823 0.1232 80 O23 2py -0.0932 0.1107 -0.0361 0.0746 -0.0423 -0.1282 -0.0039 0.0772 -0.2803 0.1670 81 O23 2py 1.1744 -1.4781 0.2148 -0.2125 -0.8069 0.9532 0.0170 -0.5954 1.0944 -0.7181 82 O23 2pz -0.0128 -0.0101 0.1079 -0.1189 -0.1387 0.0072 -0.0117 0.0394 -0.0657 -0.0475 83 O23 2pz -0.0128 0.0003 0.1671 -0.1886 -0.3032 0.0547 -0.0097 0.1064 -0.1258 -0.0363 84 O23 2pz 0.1576 0.3782 -0.8643 1.6254 0.8954 -0.3278 -0.5146 -0.9016 0.2647 -0.8744 85 O23 3d2- 0.0032 -0.0037 -0.0029 0.0028 0.0000 -0.0024 -0.0018 0.0020 -0.0163 -0.0037 86 O23 3d1- -0.0016 -0.0035 0.0036 -0.0020 -0.0057 -0.0010 0.0085 0.0059 0.0025 0.0142 87 O23 3d0 -0.0022 -0.0012 0.0015 -0.0011 0.0011 0.0049 0.0005 -0.0011 0.0041 -0.0009 88 O23 3d1+ 0.0027 0.0045 0.0009 -0.0033 -0.0009 0.0067 0.0000 0.0037 0.0022 0.0105 89 O23 3d2+ 0.0033 -0.0022 0.0017 -0.0016 -0.0003 -0.0011 0.0022 -0.0011 0.0107 0.0020 90 N12 1s -0.0060 -0.0026 0.0040 -0.0008 -0.0142 -0.0021 0.0016 0.0661 -0.0311 0.0108 91 N12 2px 0.0562 -0.0164 -0.0162 -0.0749 -0.0373 -0.2196 -0.0295 -0.1582 0.0265 0.0978 92 N12 2px 0.2987 -0.2134 -0.0969 -0.1938 -0.0142 -0.6036 0.0320 -0.4714 0.1495 0.3524 93 N12 2py -0.0189 0.0029 -0.0254 0.0861 0.0597 0.1475 -0.1104 -0.0656 0.0525 0.0382 94 N12 2py -0.1448 0.1347 -0.1833 0.3652 0.0926 0.4015 -0.2750 -0.2522 0.1109 0.2857 95 N12 2pz 0.0333 -0.0209 0.0435 -0.0350 -0.0129 -0.0120 0.2346 -0.1667 -0.0896 -0.0999 96 N12 2pz 0.0820 -0.0585 0.1438 -0.1245 -0.0770 0.0019 0.6197 -0.4451 -0.2165 -0.4463 97 N3 1s -0.0003 0.0017 0.0016 -0.0050 -0.0113 -0.0084 -0.0033 0.0244 -0.0184 0.0153 98 N3 2px -0.0151 0.0152 0.0165 0.0205 -0.0080 0.0875 0.0410 -0.0821 -0.0606 0.1056 99 N3 2px -0.0004 0.0232 0.0895 0.0841 -0.1032 0.2307 0.0212 -0.2708 -0.2159 0.3395 100 N3 2pz -0.0147 0.0311 0.0054 0.0161 0.0392 0.0735 0.0594 -0.0857 -0.0076 -0.0212 101 N3 2pz -0.0738 0.1016 0.0356 0.0270 0.0270 0.2102 0.1115 -0.2222 -0.0291 -0.0730 102 N45 1s -0.0017 -0.0111 -0.0009 0.0135 0.0747 -0.0111 0.0068 0.0042 -0.0162 0.0251 103 N45 2px 0.1911 0.1705 0.0309 0.2002 -0.1076 -0.0588 0.0301 0.0223 0.0297 -0.0968 104 N45 2px 0.7122 0.3796 0.0809 0.5688 -0.2804 -0.1350 0.1806 0.0573 0.0984 -0.3485 105 N45 2py -0.1093 -0.1370 0.0923 0.0195 -0.0916 -0.0078 -0.0187 0.0055 0.0119 -0.1301 106 N45 2py -0.4425 -0.3234 0.1848 0.0106 -0.1291 -0.0668 -0.0207 -0.0996 -0.0359 -0.3892 107 N45 2pz -0.0689 -0.0764 0.2646 0.1440 0.1741 -0.1061 0.0390 0.0233 0.0738 0.0407 108 N45 2pz -0.1301 -0.2790 0.6848 0.5320 1.3249 -0.3967 0.5259 0.4297 0.6589 0.1993 109 N6 1s 0.0025 0.0062 0.0002 0.0138 0.0228 -0.0150 -0.0026 -0.0078 -0.0199 0.0311 110 N6 2px -0.0099 -0.0371 -0.0416 0.1625 -0.0003 -0.0705 0.0579 0.0048 0.0067 0.0577 111 N6 2px -0.0213 -0.0847 -0.0943 0.5214 -0.1343 -0.3097 0.0738 -0.0468 -0.0193 0.3671 112 N6 2pz 0.0958 0.0774 0.1199 -0.0731 0.0910 0.0406 -0.0622 -0.0305 -0.0111 0.0812 113 N6 2pz 0.2929 0.1922 0.3143 -0.2437 0.5091 0.0801 -0.0753 -0.0112 0.0643 0.4448 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0489 0.0756 0.0876 0.1145 0.1206 0.1554 0.1590 0.1947 0.2037 0.2178 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0343 -0.0098 0.0659 0.0005 -0.0804 -0.0177 0.0346 -0.0063 -0.0103 -0.0074 2 FE1 1s -0.0675 -0.0190 0.1262 0.0100 -0.1581 -0.0163 0.0478 0.0028 -0.0138 -0.0124 3 FE1 1s -0.1104 -0.0370 0.2377 -0.0404 -0.2672 -0.1451 0.2115 -0.0850 -0.0621 -0.0352 4 FE1 1s 0.7460 0.7910 -1.8499 1.2407 0.2555 2.0965 -2.5768 0.2291 0.4257 0.1798 5 FE1 1s -1.5030 4.5911 -5.0555 4.8660 -6.7440 -3.3791 5.9539 3.8858 -2.9929 -2.3270 6 FE1 1s -0.1806 0.5310 -0.5294 0.5004 -0.4153 -0.2471 0.4945 0.3303 -0.0518 -0.1050 7 FE1 2px 0.0020 0.0046 0.0028 0.0029 -0.0005 -0.0134 -0.0098 -0.0025 0.0057 -0.0005 8 FE1 2px 0.0147 0.0331 0.0206 0.0209 -0.0034 -0.0977 -0.0713 -0.0179 0.0415 -0.0039 9 FE1 2px 0.0124 0.0321 0.0295 0.0273 0.0051 -0.0742 -0.0549 -0.0122 0.0440 -0.0198 10 FE1 2px -0.1908 -0.8063 -0.6468 -0.3876 -0.2067 0.9749 0.7807 0.0936 -0.6990 0.3168 11 FE1 2px -0.4072 0.3658 -0.6777 -0.6430 -0.4163 -0.7188 -0.6031 0.1712 -0.0128 -0.4916 12 FE1 2pz -0.0007 -0.0004 0.0025 -0.0021 0.0005 -0.0079 0.0120 0.0004 0.0005 -0.0005 13 FE1 2pz -0.0048 -0.0028 0.0185 -0.0156 0.0041 -0.0574 0.0872 0.0028 0.0039 -0.0034 14 FE1 2pz -0.0210 0.0150 -0.0014 0.0101 -0.0247 -0.0577 0.0882 0.0406 0.0125 -0.0065 15 FE1 2pz 0.3360 -0.6536 0.1063 -0.8534 1.7278 0.5146 -1.1619 -0.7420 -0.3848 0.2131 16 FE1 2pz 0.6590 -1.5414 1.5886 -1.4586 1.5230 0.7992 -1.5256 -1.2541 0.5583 0.4994 17 FE1 3d0 -0.0077 0.0187 -0.0206 0.0268 -0.0519 0.0339 -0.0367 -0.0931 -0.0267 -0.0061 18 FE1 3d0 0.0098 0.0557 -0.0707 0.0507 -0.0545 0.0259 -0.0233 -0.1249 -0.0303 -0.0056 19 FE1 3d0 -0.4777 -0.2442 0.9547 -0.0402 -0.2546 -0.2190 0.5484 3.1787 1.3868 0.1144 20 FE1 3d1+ 0.0188 -0.0004 0.0014 -0.0053 -0.0042 -0.0478 -0.0265 -0.0045 -0.0053 -0.0306 21 FE1 3d1+ 0.0205 0.0093 0.0000 -0.0297 -0.0081 0.0208 0.0262 -0.0019 -0.0484 -0.0241 22 FE1 3d1+ -0.2881 -0.0693 -0.0129 0.0852 0.0923 0.1499 -0.0430 -0.0324 0.2741 -0.3321 23 FE1 3d2+ 0.0077 0.0157 0.0023 0.0016 0.0011 0.0216 0.0238 0.0051 -0.0499 -0.0031 24 FE1 3d2+ 0.0270 0.0111 0.0056 0.0207 -0.0008 -0.0212 0.0083 0.0052 -0.0468 0.0466 25 FE1 3d2+ -0.5385 -0.1573 -0.1286 -0.1594 0.0333 -0.1120 -0.3725 0.0955 0.7267 -0.1313 26 FE1 4f0 -0.0013 0.0009 0.0003 0.0010 -0.0017 0.0010 0.0001 0.0017 0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0004 -0.0002 0.0004 0.0012 -0.0001 -0.0004 -0.0005 -0.0001 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 -0.0001 -0.0003 -0.0003 0.0008 0.0007 0.0005 -0.0013 0.0017 29 FE1 4f3+ -0.0002 -0.0004 0.0005 0.0007 -0.0014 0.0011 -0.0018 -0.0010 -0.0005 0.0000 30 FE2 1s -0.0282 0.0225 -0.0241 0.0260 -0.0077 0.0097 -0.0100 -0.0166 0.0129 0.0053 31 FE2 1s -0.0612 0.0462 -0.0515 0.0606 -0.0257 0.0303 -0.0365 -0.0428 0.0213 0.0122 32 FE2 1s -0.0809 0.0764 -0.0734 0.0569 0.0203 -0.0166 0.0421 -0.0190 0.0710 0.0137 33 FE2 1s 0.5440 -0.3510 0.4145 0.1613 -1.1915 1.3240 -1.9635 -1.1423 -1.1402 -0.1324 34 FE2 1s 0.3778 -4.8178 6.1000 -5.3012 6.3831 2.1311 -4.3084 -3.2544 3.1892 2.2657 35 FE2 1s 0.4143 -0.5098 0.3429 -0.5728 0.7266 0.1335 -0.3399 -0.5312 0.1051 0.1314 36 FE2 2px 0.0020 -0.0101 0.0000 0.0164 0.0023 -0.0011 0.0011 -0.0024 0.0042 -0.0017 37 FE2 2px 0.0145 -0.0749 -0.0001 0.1213 0.0173 -0.0079 0.0082 -0.0179 0.0310 -0.0125 38 FE2 2px -0.0070 -0.0527 0.0005 0.0684 0.0181 -0.0090 -0.0035 -0.0092 0.0171 -0.0382 39 FE2 2px 0.1705 1.2534 0.2565 -1.3335 -0.2306 0.1419 -0.0484 0.1571 -0.2857 0.7156 40 FE2 2px 1.0092 0.1261 0.4081 0.5229 0.0769 0.7710 0.5773 -0.0696 0.1129 -0.1474 41 FE2 2pz 0.0001 -0.0005 0.0019 0.0040 -0.0107 0.0072 -0.0093 0.0032 -0.0042 -0.0022 42 FE2 2pz 0.0008 -0.0041 0.0141 0.0296 -0.0789 0.0532 -0.0687 0.0240 -0.0309 -0.0167 43 FE2 2pz -0.0086 0.0379 -0.0329 0.0540 -0.0701 0.0234 -0.0169 0.0184 -0.0001 -0.0084 44 FE2 2pz 0.1612 -0.5724 0.3210 -0.8439 1.3265 0.0674 -0.4804 -1.5792 -0.3154 0.2622 45 FE2 2pz 0.5494 -1.5238 1.5791 -1.6725 2.0742 0.5825 -1.2405 -1.0722 0.6613 0.5598 46 FE2 3d0 -0.0113 0.0201 -0.0022 0.0199 -0.0434 0.0116 -0.0028 -0.0439 0.0138 0.0031 47 FE2 3d0 0.0197 0.0267 -0.0192 0.0172 -0.0123 0.0321 -0.0278 -0.0506 0.0113 0.0036 48 FE2 3d0 0.1026 -1.1073 0.3765 -0.9373 1.2508 -0.3288 -0.3084 0.3376 -1.3320 -0.1811 49 FE2 3d1+ -0.0157 0.0124 -0.0142 -0.0455 -0.0166 -0.0009 -0.0096 -0.0033 0.0446 0.0365 50 FE2 3d1+ 0.0038 -0.0341 0.0126 0.0451 0.0097 0.0009 -0.0055 -0.0095 0.0534 0.0112 51 FE2 3d1+ 0.3644 0.2494 -0.0832 0.1599 -0.1006 -0.2479 0.0754 0.2211 -1.4464 0.3070 52 FE2 3d2+ 0.0022 0.0223 -0.0119 -0.0145 -0.0081 -0.0269 -0.0086 0.0062 -0.0857 -0.0223 53 FE2 3d2+ 0.0235 0.0082 0.0062 0.0327 0.0090 -0.0337 -0.0100 0.0119 -0.0640 0.0342 54 FE2 3d2+ -0.1775 -0.3629 0.1914 -0.1000 0.0416 0.8561 0.3387 -0.2235 2.0588 0.4590 55 FE2 4f0 0.0007 0.0006 -0.0010 0.0010 0.0003 -0.0003 0.0011 0.0009 0.0010 0.0002 56 FE2 4f1+ -0.0003 -0.0001 0.0007 0.0015 0.0010 0.0000 0.0000 -0.0004 -0.0001 -0.0038 57 FE2 4f2+ -0.0002 -0.0008 0.0009 0.0015 0.0009 0.0000 -0.0005 -0.0003 0.0012 -0.0028 58 FE2 4f3+ -0.0001 0.0011 -0.0006 0.0019 -0.0020 0.0014 -0.0020 -0.0004 -0.0010 -0.0004 59 H1 1s -0.0068 0.0012 -0.0019 -0.0295 0.0842 -0.0181 0.0419 0.0290 -0.0046 -0.1604 60 H1 1s 0.0974 0.0151 -0.0854 -0.3207 0.7832 -0.1287 0.5745 0.0985 0.1665 -2.2053 61 H23 1s 0.0744 -0.0184 -0.0326 -0.0421 0.1034 -0.0728 0.0673 0.0716 0.0332 0.1711 62 H23 1s 0.4973 -0.0610 -0.3556 -0.3185 0.8537 -0.9538 0.8456 0.3421 0.1459 2.2166 63 O1 1s 0.0097 0.0039 -0.0235 -0.0512 0.0715 0.0011 0.0603 -0.0116 -0.0173 -0.0257 64 O1 1s -0.0018 -0.0851 0.1380 0.5400 -0.3723 -0.0543 -0.6076 -0.0326 0.0310 0.2094 65 O1 2px 0.0660 0.0153 -0.0396 -0.0415 -0.0012 -0.0116 0.0112 -0.0016 -0.0471 0.2204 66 O1 2px 0.1142 -0.0091 -0.0308 -0.1220 -0.0742 -0.0149 0.0325 0.0917 -0.1886 0.7176 67 O1 2px -0.4407 -0.2839 0.3860 0.5783 -0.5978 0.2178 -1.0001 0.1960 -0.6041 1.8070 68 O1 2pz -0.0479 -0.0121 -0.0293 -0.0740 -0.0908 -0.0854 0.0022 0.0350 0.0162 -0.0011 69 O1 2pz -0.0870 0.0011 -0.1621 -0.1373 -0.2055 -0.1996 0.0058 0.0917 0.0444 0.0164 70 O1 2pz 0.7262 0.7620 3.0110 -0.3306 1.1124 1.2903 -0.2633 -0.2334 1.7904 0.8252 71 O1 3d0 -0.0003 -0.0005 -0.0007 -0.0018 -0.0073 0.0129 -0.0077 -0.0020 0.0079 0.0071 72 O1 3d1+ 0.0008 0.0061 0.0151 -0.0040 -0.0026 -0.0030 -0.0004 -0.0018 0.0000 -0.0012 73 O1 3d2+ 0.0026 -0.0008 -0.0010 -0.0022 0.0077 0.0003 -0.0022 0.0065 0.0038 -0.0162 74 O23 1s 0.0784 0.0047 -0.0619 -0.0129 0.1106 -0.0918 0.0574 -0.0533 0.0468 0.0372 75 O23 1s -0.3147 0.0437 0.1634 -0.0668 -0.7458 0.9281 -0.5682 0.2064 -0.2785 -0.2847 76 O23 2px 0.0760 0.0082 -0.0178 -0.0055 -0.1111 0.0150 -0.0396 -0.0036 0.1954 0.0669 77 O23 2px 0.2085 0.0550 -0.1214 -0.0785 -0.2135 0.0937 -0.0418 -0.0634 0.4815 0.2061 78 O23 2px -1.6125 -0.8388 0.3295 0.6689 1.4695 -0.8401 0.5867 -0.4882 1.4714 1.4799 79 O23 2py -0.0379 0.0236 0.0283 0.0133 -0.0754 0.0062 0.0157 0.0674 -0.1725 0.1986 80 O23 2py 0.0351 0.1452 -0.0855 0.0498 -0.1248 -0.0317 0.0808 0.0306 -0.5014 0.6735 81 O23 2py 0.9058 0.5316 -0.5889 -0.6564 0.7435 -1.4034 1.4888 -0.3489 -0.9230 1.3254 82 O23 2pz 0.0543 0.0009 0.1288 0.0845 -0.0583 0.0203 0.1418 0.0775 -0.0053 -0.0298 83 O23 2pz 0.1459 0.1038 0.1548 0.2368 -0.0791 0.0610 0.3061 0.1987 0.0109 -0.0788 84 O23 2pz -1.5512 -2.6444 1.2163 -1.7965 0.4504 0.0546 -1.7417 -0.0998 1.3558 0.6143 85 O23 3d2- 0.0083 -0.0018 -0.0032 -0.0113 0.0092 0.0041 0.0023 0.0178 -0.0138 0.0144 86 O23 3d1- 0.0049 0.0148 -0.0089 0.0004 0.0108 -0.0032 -0.0105 0.0036 0.0003 -0.0031 87 O23 3d0 -0.0003 0.0014 0.0001 0.0110 -0.0109 0.0079 -0.0207 -0.0057 -0.0139 -0.0090 88 O23 3d1+ 0.0048 0.0010 -0.0039 0.0079 0.0080 0.0105 0.0043 0.0022 0.0057 0.0018 89 O23 3d2+ 0.0002 0.0073 -0.0020 -0.0101 -0.0107 0.0077 0.0071 -0.0044 -0.0170 -0.0096 90 N12 1s -0.0022 -0.0147 0.0567 -0.0186 -0.0272 -0.0560 -0.0133 -0.0244 0.0183 0.0053 91 N12 2px 0.1369 -0.1804 -0.1206 0.0483 -0.0076 -0.0740 -0.0512 0.0292 -0.0246 -0.0399 92 N12 2px 0.5547 -0.8383 -0.4562 0.1482 0.0548 -0.1540 -0.2200 0.4810 -0.3393 -0.1421 93 N12 2py 0.0927 0.0695 -0.0609 -0.0152 0.0573 0.0681 -0.0453 0.0872 0.0579 0.0368 94 N12 2py 0.1471 0.0678 -0.1461 -0.2340 0.4651 0.8803 -0.2715 1.0586 0.4771 0.0567 95 N12 2pz -0.1095 0.0561 -0.0181 0.0383 0.1316 0.0502 -0.0181 -0.1613 -0.0094 0.0856 96 N12 2pz -0.2564 0.1943 -0.2909 0.0587 0.7878 0.7909 -0.2263 -1.6468 -0.5923 0.3457 97 N3 1s -0.0071 -0.0205 0.0275 -0.0055 -0.0051 0.0393 0.0434 -0.0088 -0.0100 0.0008 98 N3 2px 0.1368 -0.0857 0.0427 -0.0359 -0.0719 -0.0437 0.0236 -0.0560 -0.0135 -0.0084 99 N3 2px 0.4207 -0.3755 0.0126 -0.1849 -0.4784 0.0128 0.5041 -0.6531 -0.3220 -0.1590 100 N3 2pz 0.0812 0.0055 -0.0717 -0.0423 -0.0001 -0.0179 -0.0544 -0.0949 -0.0013 -0.0583 101 N3 2pz 0.2916 0.0475 -0.2985 -0.1196 0.1091 -0.2845 -0.6341 -0.7042 0.0146 -0.1259 102 N45 1s 0.0061 0.0090 -0.0306 0.0621 -0.0010 -0.0010 0.0419 -0.0145 0.0081 0.0134 103 N45 2px 0.1135 0.0467 0.1365 0.0324 0.0530 -0.0181 -0.0461 0.0333 -0.1080 -0.0538 104 N45 2px 0.4967 0.3870 0.5966 0.2389 0.2078 -0.3114 -0.3365 0.3842 -1.3182 -0.4168 105 N45 2py 0.0343 -0.1004 0.0284 -0.1307 -0.0161 0.0459 -0.0415 0.0386 -0.0118 0.0212 106 N45 2py -0.1091 -0.4402 0.0774 -0.8980 -0.2503 0.4116 -0.3047 0.3992 0.4555 0.0596 107 N45 2pz 0.0339 -0.0140 0.0491 -0.0060 0.0311 0.0437 -0.0287 0.0327 0.0342 -0.0386 108 N45 2pz 0.2194 -0.7752 0.6084 -0.2356 0.7810 0.2299 -0.1807 0.1027 0.0978 -0.0908 109 N6 1s -0.0244 0.0362 -0.0243 -0.0312 -0.0074 -0.0209 -0.0034 -0.0042 -0.0026 -0.0121 110 N6 2px 0.0150 0.0746 -0.0320 0.0045 -0.0188 -0.0025 0.0270 -0.0129 0.0441 0.0241 111 N6 2px 0.0052 0.5272 -0.1444 -0.3374 -0.0742 0.0106 0.1467 -0.2739 0.4503 0.0368 112 N6 2pz -0.1083 -0.0446 0.0059 -0.0215 0.0318 -0.0283 -0.0401 0.0334 -0.0420 0.0621 113 N6 2pz -0.4640 -0.2147 0.0955 -0.5875 0.3292 -0.2973 -0.3241 0.1842 -0.6835 0.1383 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2616 0.2819 0.3136 0.3434 0.3647 0.3854 0.6466 0.7186 0.7869 0.8004 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0042 0.0022 0.0190 -0.0157 0.0905 0.0308 0.0308 -0.0031 -0.0045 0.0051 2 FE1 1s 0.0024 -0.0006 0.0389 -0.0281 0.1648 0.0545 0.0908 -0.0069 0.0039 -0.0021 3 FE1 1s 0.0408 0.0293 0.0650 -0.0710 0.3963 0.1421 -0.0019 -0.0097 -0.0783 0.0711 4 FE1 1s -0.5523 -0.3838 -0.1247 0.4313 -2.5496 -1.7257 0.3564 0.0633 0.8526 0.5143 5 FE1 1s 2.7226 3.1074 1.0828 2.0594 -3.1034 12.7462 1.7701 -0.3424 -3.0253 -3.3309 6 FE1 1s 0.0965 0.1887 -0.2930 0.1991 -0.2824 0.7802 -0.0745 -0.0388 -0.0628 -0.0331 7 FE1 2px -0.0013 -0.0019 0.0000 -0.0176 -0.0034 0.0043 0.0022 0.0043 0.0145 -0.0033 8 FE1 2px -0.0091 -0.0139 0.0003 -0.1289 -0.0250 0.0318 0.0161 0.0319 0.1086 -0.0250 9 FE1 2px -0.0340 -0.0059 0.0011 -0.1340 -0.0281 0.0240 -0.0081 -0.0180 -0.0680 0.0184 10 FE1 2px 0.9478 -0.6453 -0.0519 2.1884 0.4789 -0.3949 0.0753 0.3691 0.2749 -0.0787 11 FE1 2px -0.0366 0.4915 -0.0565 1.0501 0.2249 -0.5662 -0.1084 -0.3495 -0.4164 0.0972 12 FE1 2pz 0.0019 0.0015 -0.0029 0.0034 -0.0167 0.0066 0.0128 -0.0006 0.0074 0.0046 13 FE1 2pz 0.0141 0.0106 -0.0215 0.0251 -0.1219 0.0489 0.0949 -0.0043 0.0553 0.0349 14 FE1 2pz 0.0126 0.0100 -0.0399 0.0385 -0.1716 0.0022 -0.0662 0.0073 -0.0221 -0.0842 15 FE1 2pz -0.0458 -0.0757 1.4779 -0.7599 3.2899 0.1329 0.4625 -0.0969 -0.4198 0.1338 16 FE1 2pz -0.5206 -0.7131 0.0715 -0.5857 0.7895 -3.0463 -0.4851 0.1204 0.5184 0.7971 17 FE1 3d0 0.0083 0.0201 -0.0613 0.0270 -0.0504 0.0620 -0.1503 0.0160 -0.0453 -0.3402 18 FE1 3d0 0.0024 0.0181 -0.0834 0.0023 0.0256 0.0258 0.2032 -0.0215 0.0592 0.5008 19 FE1 3d0 -0.5099 -0.8483 -0.7218 -0.1336 -1.2377 -2.8606 -1.2310 0.2555 1.0284 -0.0975 20 FE1 3d1+ -0.0819 0.0161 0.0044 0.0144 -0.0007 0.0034 -0.0111 -0.0277 -0.1633 0.0688 21 FE1 3d1+ -0.0835 0.0015 0.0008 0.0548 0.0169 -0.0193 0.0553 0.0981 0.5012 -0.1621 22 FE1 3d1+ 1.6842 0.7246 -0.1111 -2.3293 -0.3714 -0.0880 -0.1323 -0.5209 -0.7882 0.1932 23 FE1 3d2+ -0.0730 -0.0683 -0.0034 -0.0039 -0.0103 0.0004 0.0016 0.0558 0.0240 0.0090 24 FE1 3d2+ -0.1049 -0.0762 0.0060 -0.0038 -0.0075 0.0383 -0.0260 -0.1167 -0.1800 0.0045 25 FE1 3d2+ 2.3052 1.8530 -0.0362 0.4994 0.2965 -0.5767 0.0396 -0.2884 0.1640 0.0530 26 FE1 4f0 -0.0004 -0.0006 -0.0029 -0.0007 0.0019 -0.0014 -0.0037 0.0005 -0.0003 -0.0047 27 FE1 4f1+ 0.0003 0.0002 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 -0.0019 0.0012 28 FE1 4f2+ 0.0003 0.0014 0.0001 0.0036 0.0010 -0.0006 0.0003 0.0007 0.0008 0.0000 29 FE1 4f3+ -0.0010 -0.0006 0.0006 -0.0005 0.0031 -0.0003 0.0004 -0.0001 0.0001 0.0011 30 FE2 1s -0.0057 0.0010 -0.0977 0.0005 -0.0027 -0.0201 0.0121 0.0015 0.0051 -0.0015 31 FE2 1s -0.0105 0.0040 -0.2044 -0.0011 -0.0041 -0.0558 0.0767 0.0025 -0.0104 -0.0426 32 FE2 1s -0.0257 -0.0051 -0.3474 0.0110 -0.0171 -0.0169 -0.1815 0.0097 0.1168 0.1642 33 FE2 1s 0.1564 0.2368 2.7012 0.1014 -0.1337 0.7072 1.8183 -0.1877 -0.8942 -0.4210 34 FE2 1s -2.4657 -3.0604 -0.9594 -2.1407 2.9755 -12.5979 -2.1662 0.3902 3.0978 3.3161 35 FE2 1s -0.1168 -0.1836 0.0715 -0.2084 0.5164 -0.7551 -0.1316 0.0390 0.0426 0.0414 36 FE2 2px 0.0090 -0.0114 -0.0003 0.0129 0.0032 -0.0015 0.0000 -0.0187 0.0049 -0.0007 37 FE2 2px 0.0666 -0.0846 -0.0020 0.0963 0.0240 -0.0111 -0.0004 -0.1415 0.0373 -0.0056 38 FE2 2px 0.0468 -0.0420 0.0004 0.0682 0.0138 -0.0064 0.0020 0.0942 -0.0237 0.0051 39 FE2 2px -0.7487 0.3034 0.0013 -1.9722 -0.4668 0.3992 -0.0644 -0.4155 -0.2174 0.0307 40 FE2 2px -0.7278 0.8364 0.0221 -0.7077 -0.1389 -0.0418 0.0373 0.6617 0.0878 -0.0616 41 FE2 2pz 0.0004 0.0022 -0.0117 0.0028 -0.0017 0.0148 -0.0240 0.0010 0.0072 0.0025 42 FE2 2pz 0.0028 0.0162 -0.0872 0.0206 -0.0128 0.1103 -0.1813 0.0079 0.0551 0.0188 43 FE2 2pz -0.0055 0.0071 -0.1452 0.0136 -0.0311 0.0107 0.0916 -0.0048 -0.0157 0.0270 44 FE2 2pz 0.0968 -0.0568 3.1804 -0.4692 1.4189 -0.5074 0.4749 -0.0815 -0.3826 0.0915 45 FE2 2pz -0.5897 -0.7372 -0.1154 -0.5729 1.0779 -2.9953 -0.0224 0.0660 0.2747 0.1586 46 FE2 3d0 -0.0154 -0.0170 0.0654 -0.0234 0.1005 -0.1068 -0.1291 0.0239 -0.0781 -0.3731 47 FE2 3d0 -0.0139 -0.0045 -0.0704 0.0039 0.0036 0.0708 0.2545 -0.0492 0.1762 0.8404 48 FE2 3d0 0.8311 0.7592 1.9523 0.0856 0.0135 3.0193 0.4227 -0.1105 -1.2563 -1.8872 49 FE2 3d1+ -0.0174 -0.0467 0.0054 -0.0133 -0.0067 0.0400 -0.0043 -0.1884 0.1088 -0.0971 50 FE2 3d1+ 0.0164 -0.0301 0.0032 0.0417 0.0073 0.0136 0.0177 0.6374 -0.3026 0.2219 51 FE2 3d1+ 0.5344 1.5629 -0.1894 -1.8371 -0.2446 -0.7297 -0.0907 -1.0543 0.1718 -0.1808 52 FE2 3d2+ 0.0414 -0.0196 -0.0144 -0.0118 0.0034 -0.0710 -0.0093 -0.0467 -0.1102 0.1361 53 FE2 3d2+ 0.0465 0.0012 0.0041 0.0071 -0.0020 0.0664 0.0205 0.2458 0.2032 -0.3008 54 FE2 3d2+ -1.8019 0.4351 0.2617 -0.0532 -0.1154 0.8790 0.0339 -0.0667 0.0038 0.2741 55 FE2 4f0 -0.0004 0.0000 0.0001 0.0004 -0.0042 -0.0025 0.0010 -0.0002 0.0023 0.0046 56 FE2 4f1+ -0.0002 -0.0017 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0019 -0.0011 0.0006 57 FE2 4f2+ 0.0022 -0.0029 -0.0002 0.0020 0.0004 0.0001 0.0000 0.0013 0.0004 -0.0003 58 FE2 4f3+ 0.0003 0.0003 -0.0030 0.0002 -0.0001 0.0009 0.0002 -0.0002 -0.0001 0.0001 59 H1 1s -0.0453 0.0248 -0.0354 -0.0113 0.0090 -0.0128 0.0844 0.0706 -0.1176 0.1260 60 H1 1s -0.6508 0.7824 -1.0151 -0.0118 1.0272 0.0850 -0.3444 -0.0815 0.1291 -0.2494 61 H23 1s 0.0519 -0.0302 -0.0635 -0.0083 0.0285 0.0760 0.1849 -0.0956 0.1535 0.1052 62 H23 1s 0.5870 -0.7405 -2.0997 -0.4597 1.9628 0.7894 -0.7097 0.1477 -0.2009 -0.1788 63 O1 1s -0.0332 0.0622 0.0117 0.0356 -0.0213 -0.0282 -0.0187 0.0153 -0.0102 -0.0063 64 O1 1s 0.4176 -0.9682 0.0656 -0.3469 -0.0984 0.1781 -0.0274 0.1362 -0.1782 0.1561 65 O1 2px 0.0422 -0.0605 0.1542 0.0162 -0.1815 -0.0531 0.0767 0.0469 -0.0526 0.0564 66 O1 2px 0.1116 -0.0912 0.4785 0.1222 -0.4951 -0.1018 0.0124 0.0835 -0.0878 -0.0723 67 O1 2px 0.9622 -2.0320 0.9968 -0.3806 -1.1413 0.2244 0.2542 0.0386 -0.0427 -0.1091 68 O1 2pz -0.0841 0.0271 0.1119 -0.1653 0.0608 0.0304 0.0042 0.0535 0.0275 -0.0273 69 O1 2pz -0.2292 0.0789 0.2473 -0.5289 0.1256 0.0088 0.0572 0.0385 -0.0622 -0.0171 70 O1 2pz -2.4737 -1.3690 -0.8548 -0.7280 -0.2061 -2.4518 -0.7582 0.6555 1.3723 1.0966 71 O1 3d0 0.0036 0.0073 0.0018 0.0029 0.0052 0.0044 -0.0243 -0.0011 0.0013 -0.0484 72 O1 3d1+ 0.0004 0.0020 0.0104 -0.0099 0.0132 -0.0026 0.0084 0.0225 0.0036 -0.0065 73 O1 3d2+ 0.0011 -0.0053 0.0034 -0.0046 -0.0093 0.0000 0.0235 0.0159 -0.0263 0.0422 74 O23 1s 0.0368 -0.0647 0.0130 -0.0193 -0.0604 -0.0255 -0.0375 -0.0085 0.0130 -0.0223 75 O23 1s -0.4532 0.9677 0.2106 0.3416 0.0630 -0.1837 0.0016 -0.1380 0.2524 0.1931 76 O23 2px 0.1006 -0.0351 -0.1576 -0.0566 0.1758 0.0985 -0.0663 -0.0939 0.1737 -0.1198 77 O23 2px 0.2118 0.0316 -0.4748 -0.1004 0.5080 0.2030 -0.0269 0.1516 -0.2720 0.1953 78 O23 2px 1.2125 -0.7621 -0.8928 -0.5153 0.9195 1.2027 -0.2065 -0.2740 0.2548 0.2609 79 O23 2py -0.0350 -0.0349 -0.2822 -0.0364 0.3034 0.0778 -0.1615 0.1231 -0.1846 0.0399 80 O23 2py -0.1010 -0.0895 -0.8595 -0.0641 0.8822 0.2070 -0.0283 -0.0041 0.0882 0.1038 81 O23 2py 0.3678 -1.8216 -1.9576 -0.5963 1.6210 0.4757 -0.4604 0.2016 -0.1972 0.1213 82 O23 2pz 0.0851 -0.0506 0.2238 0.1089 0.2201 -0.0088 0.0061 -0.0507 -0.0394 -0.0008 83 O23 2pz 0.2322 -0.1531 0.5070 0.3593 0.5440 -0.1388 0.1137 -0.0444 -0.1252 -0.0365 84 O23 2pz 0.2525 -1.1572 -2.2923 -0.2910 0.3626 -7.7264 -1.6761 -0.2644 2.2175 2.2349 85 O23 3d2- -0.0071 0.0117 0.0056 0.0098 -0.0112 -0.0058 0.0424 -0.0089 0.0148 0.0593 86 O23 3d1- 0.0094 0.0111 -0.0175 -0.0073 -0.0281 0.0079 -0.0083 0.0378 0.0286 0.0035 87 O23 3d0 -0.0066 -0.0070 -0.0007 -0.0028 0.0077 -0.0092 -0.0500 0.0090 -0.0212 -0.0644 88 O23 3d1+ -0.0136 -0.0078 -0.0072 0.0151 -0.0145 0.0174 -0.0076 -0.0154 0.0072 -0.0100 89 O23 3d2+ -0.0124 0.0125 -0.0058 0.0066 0.0091 -0.0169 -0.0271 0.0301 -0.0573 0.0064 90 N12 1s -0.0103 0.0219 -0.0055 0.0492 -0.0092 -0.0166 0.0534 0.0207 0.0994 -0.0099 91 N12 2px -0.0874 -0.0554 -0.0205 0.0573 -0.0514 -0.0729 -0.2123 0.0009 -0.1308 -0.0232 92 N12 2px -1.2401 -1.0980 0.1078 -0.0826 0.1592 -0.2420 0.1702 0.3088 0.7552 -0.0825 93 N12 2py 0.0484 0.0478 -0.0412 0.0426 -0.1081 -0.1460 -0.4316 -0.1110 -0.5576 0.0501 94 N12 2py 1.0816 0.2461 0.1107 -0.3256 0.3963 -0.9620 0.1810 0.1086 0.8098 0.0317 95 N12 2pz -0.0706 0.0289 -0.0279 0.0871 -0.0613 -0.0388 -0.2190 -0.1030 -0.3535 0.0723 96 N12 2pz -0.3919 -0.1918 0.0293 0.4103 0.4484 0.7164 0.7756 0.1596 0.5795 0.0513 97 N3 1s 0.0057 -0.0261 -0.0054 -0.0438 -0.0234 0.0048 0.0069 -0.0246 -0.0628 0.0162 98 N3 2px 0.0284 0.0348 0.0216 0.0162 0.0559 0.0682 0.1287 -0.0804 -0.1661 0.0661 99 N3 2px 0.6794 0.1989 -0.1068 0.0592 -0.1114 0.3873 0.1157 0.1344 0.2705 -0.1636 100 N3 2pz 0.0571 -0.0237 -0.0385 -0.0723 -0.0565 -0.0832 -0.0984 0.1646 0.3389 -0.0796 101 N3 2pz 0.3528 0.5173 0.0039 -0.2861 0.2140 0.2315 0.3230 -0.3799 -0.6564 0.2466 102 N45 1s -0.0138 0.0433 0.0211 -0.0303 -0.0035 -0.0205 0.0767 -0.0889 -0.0183 -0.0408 103 N45 2px 0.0366 0.0272 0.0882 -0.0431 -0.0084 0.1297 -0.3154 0.0197 0.1198 0.0955 104 N45 2px 0.8340 -0.0472 -0.2336 -0.1611 -0.2027 0.1750 0.3579 -0.7286 -0.1886 -0.5209 105 N45 2py -0.0213 0.0546 0.1723 0.0224 0.0080 0.2642 -0.5374 0.4934 0.0964 0.2591 106 N45 2py -0.4953 -0.0855 -0.0938 0.2753 -0.3616 1.3605 0.6825 -0.5430 -0.4930 -0.6830 107 N45 2pz 0.0008 -0.0826 -0.1027 0.0086 -0.0165 -0.0221 0.2960 -0.3216 -0.1156 -0.1926 108 N45 2pz -0.0435 0.0369 0.5868 0.3301 -0.0511 1.0028 -0.6747 0.6715 0.0397 0.0403 109 N6 1s 0.0182 -0.0401 0.0114 0.0275 0.0038 0.0027 0.0420 0.0825 -0.0343 -0.0180 110 N6 2px -0.0489 0.0175 -0.0896 -0.0261 -0.0143 -0.0801 0.3374 0.4047 -0.2171 -0.1197 111 N6 2px -0.3478 -0.4779 0.1405 -0.0543 0.1502 -0.3459 -0.4164 -0.7363 0.3931 0.4383 112 N6 2pz 0.0097 0.0881 -0.0514 -0.0342 -0.0099 -0.0312 0.1568 0.2991 -0.0869 -0.1033 113 N6 2pz 0.4158 0.2643 0.2136 -0.3457 -0.0895 0.2199 -0.3987 -0.6592 0.1419 -0.0199 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8316 0.8917 0.9924 1.0984 1.1526 1.1741 1.2119 1.2155 1.2454 1.2726 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0001 -0.0013 0.0019 -0.0020 0.0154 -0.0014 -0.0112 -0.0403 0.0013 0.0234 2 FE1 1s 0.0563 0.0285 0.0115 -0.0061 0.0379 -0.0014 -0.0253 -0.1005 0.0000 0.0554 3 FE1 1s -0.2511 -0.1462 -0.0250 -0.0002 0.0486 -0.0085 -0.0399 -0.1023 0.0178 0.0742 4 FE1 1s 1.4373 1.1817 0.1562 0.0351 -1.0002 -0.1798 0.3547 0.8859 -0.0350 -0.1818 5 FE1 1s -3.2258 -3.9497 -0.4718 0.0178 -0.6594 0.0488 0.1401 1.9486 0.1876 -1.7676 6 FE1 1s 0.1083 0.0436 -0.0072 -0.0206 0.1617 -0.1177 -0.0300 -0.1729 -0.0370 -0.1613 7 FE1 2px 0.0017 -0.0120 -0.0011 0.0030 0.0017 -0.0009 0.0054 -0.0018 -0.0001 -0.0044 8 FE1 2px 0.0128 -0.0903 -0.0082 0.0230 0.0128 -0.0068 0.0407 -0.0139 -0.0009 -0.0334 9 FE1 2px 0.0062 0.0424 0.0012 -0.0106 -0.0030 -0.0080 -0.0254 0.0125 0.0044 0.0281 10 FE1 2px -0.1535 0.1192 0.2087 0.1342 -0.1075 0.2449 -0.1767 -0.0680 0.1613 0.0113 11 FE1 2px -0.0930 0.4312 -0.1315 -0.0258 0.0705 -0.2171 0.2003 0.0980 -0.2666 -0.0229 12 FE1 2pz 0.0159 0.0111 0.0021 0.0000 -0.0014 0.0037 0.0021 0.0038 -0.0020 -0.0012 13 FE1 2pz 0.1190 0.0830 0.0159 -0.0001 -0.0099 0.0281 0.0162 0.0289 -0.0151 -0.0088 14 FE1 2pz 0.0000 -0.0253 -0.0063 0.0018 -0.0127 -0.0095 0.0093 0.0505 0.0065 -0.0377 15 FE1 2pz -0.7585 -0.4428 -0.0670 -0.0508 0.7862 -0.0831 -0.4109 -1.4093 0.0641 0.6998 16 FE1 2pz -0.1183 0.2916 0.0426 0.0305 0.0091 0.1827 -0.0618 -0.2672 -0.0572 0.3599 17 FE1 3d0 0.1904 0.0087 0.0027 -0.0062 0.0076 -0.0702 -0.0953 -0.3501 0.0022 0.1674 18 FE1 3d0 -0.3078 -0.0233 -0.0054 0.0172 -0.1171 0.1346 0.2380 0.8696 -0.0067 -0.4274 19 FE1 3d0 1.5188 1.0074 0.1670 0.0334 0.0630 0.3392 -0.0645 -0.4298 -0.1735 0.3715 20 FE1 3d1+ 0.0593 -0.0367 0.3061 -0.0505 -0.1172 0.2867 -0.0616 -0.0508 -0.1241 0.0064 21 FE1 3d1+ -0.0998 -0.0341 -0.6312 0.0757 0.2590 -0.6330 0.0953 0.1160 0.2858 0.0264 22 FE1 3d1+ 0.1344 0.3737 0.7790 -0.2555 0.0207 -0.0438 0.2310 0.0415 0.0305 0.2674 23 FE1 3d2+ 0.0340 -0.1230 0.4151 -0.2231 0.0974 -0.2360 0.0380 0.0595 0.1286 0.0643 24 FE1 3d2+ -0.0799 0.3158 -0.8728 0.5063 -0.2144 0.5201 -0.0638 -0.1279 -0.3274 -0.1969 25 FE1 3d2+ 0.2083 -0.2466 1.1625 -0.6243 0.1220 -0.3055 0.1106 0.0741 0.5163 0.5334 26 FE1 4f0 0.0034 0.0015 0.0003 0.0002 -0.0024 0.0005 0.0021 0.0065 -0.0002 -0.0025 27 FE1 4f1+ 0.0012 -0.0009 0.0006 0.0012 0.0006 -0.0012 0.0002 0.0000 -0.0006 0.0005 28 FE1 4f2+ 0.0003 -0.0014 0.0018 0.0010 -0.0008 0.0022 0.0015 -0.0011 -0.0009 -0.0011 29 FE1 4f3+ -0.0001 0.0005 -0.0002 0.0000 0.0003 -0.0012 -0.0005 -0.0030 0.0004 0.0029 30 FE2 1s 0.0148 0.0142 0.0035 0.0014 -0.0099 0.0095 0.0169 0.0545 -0.0013 -0.0218 31 FE2 1s 0.0302 0.0248 0.0087 0.0038 -0.0259 0.0281 0.0490 0.1607 0.0029 -0.0481 32 FE2 1s 0.0732 0.0872 0.0095 0.0017 -0.0151 0.0126 0.0189 0.0487 -0.0337 -0.0990 33 FE2 1s -1.0099 -0.7483 -0.1299 -0.0277 -0.4127 -0.5981 -0.2195 -0.7251 0.2262 0.6072 34 FE2 1s 3.0664 3.7421 0.4769 0.0068 0.2100 -0.1582 -0.2077 -2.1754 -0.3165 1.6197 35 FE2 1s -0.1162 -0.0284 0.0011 0.0132 0.0490 0.1781 0.0401 0.2331 0.0798 0.2010 36 FE2 2px 0.0015 -0.0071 0.0058 0.0046 0.0004 0.0011 0.0071 -0.0013 -0.0044 -0.0036 37 FE2 2px 0.0112 -0.0543 0.0444 0.0357 0.0028 0.0085 0.0550 -0.0098 -0.0340 -0.0283 38 FE2 2px -0.0087 0.0404 -0.0232 -0.0549 -0.0075 0.0024 -0.0484 0.0040 0.0399 0.0175 39 FE2 2px 0.0952 -0.0607 -0.1087 0.5617 -0.0045 0.0531 -0.0348 -0.0289 0.1323 0.0200 40 FE2 2px -0.1706 0.2289 -0.1500 -0.2997 0.0051 -0.0459 -0.1789 0.1173 -0.4819 0.1094 41 FE2 2pz 0.0102 0.0055 0.0006 0.0002 -0.0032 -0.0004 0.0005 0.0013 0.0002 0.0011 42 FE2 2pz 0.0774 0.0419 0.0049 0.0012 -0.0247 -0.0031 0.0038 0.0099 0.0017 0.0089 43 FE2 2pz -0.0455 -0.0130 -0.0018 0.0012 -0.0073 0.0108 0.0214 0.0731 -0.0086 -0.0604 44 FE2 2pz -0.6660 -0.3967 -0.0614 -0.0355 0.0938 -0.4741 -0.4128 -1.4866 0.1267 0.8799 45 FE2 2pz 0.3735 0.4994 0.0590 0.0040 0.0702 0.0906 0.0195 -0.0541 0.1692 0.7121 46 FE2 3d0 0.1219 -0.0122 0.0044 0.0087 -0.1410 0.0065 0.0635 0.2173 -0.0157 -0.1292 47 FE2 3d0 -0.2653 0.0449 -0.0093 -0.0238 0.3318 -0.0651 -0.1952 -0.6908 0.0402 0.4055 48 FE2 3d0 -0.9395 -1.3746 -0.1619 -0.0093 0.1012 -0.0324 -0.1071 -0.0159 -0.0821 -0.7451 49 FE2 3d1+ -0.1590 0.1880 -0.0457 -0.3903 -0.0693 0.1235 -0.0207 -0.0405 0.0947 0.0395 50 FE2 3d1+ 0.3363 -0.3931 0.0763 0.9700 0.1680 -0.2970 0.0400 0.1103 -0.2731 -0.0989 51 FE2 3d1+ -0.3348 0.7049 0.3218 -0.2600 -0.0320 0.0492 0.5524 -0.1423 0.2948 0.3085 52 FE2 3d2+ 0.2585 -0.2817 -0.2266 -0.2378 -0.0233 0.0339 -0.0940 0.0050 0.0553 -0.0077 53 FE2 3d2+ -0.6131 0.7355 0.5315 0.5805 0.0591 -0.0893 0.2417 -0.0013 -0.1918 0.0275 54 FE2 3d2+ 0.7397 -1.4386 -0.5111 -0.1389 -0.0348 0.0728 -0.8389 0.1072 0.0225 -0.0780 55 FE2 4f0 0.0003 0.0018 0.0004 0.0006 -0.0022 0.0011 0.0029 0.0081 -0.0001 -0.0036 56 FE2 4f1+ 0.0002 0.0007 0.0017 -0.0036 -0.0011 0.0022 0.0002 -0.0008 -0.0015 0.0026 57 FE2 4f2+ -0.0008 0.0019 -0.0015 -0.0037 0.0001 -0.0012 -0.0031 0.0011 0.0004 0.0007 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0005 0.0016 0.0044 0.0003 -0.0026 59 H1 1s -0.0177 0.1074 0.0863 0.3146 -0.7904 0.0078 -0.3018 -0.1827 0.7160 0.2278 60 H1 1s -0.1298 0.0862 -0.3306 -0.9008 1.4823 -0.1786 0.6250 0.3978 -1.5425 -0.5437 61 H23 1s -0.0785 -0.1514 -0.0730 -0.2699 -1.1246 -0.8893 0.3368 0.0553 -0.6939 -0.0520 62 H23 1s 0.1683 -0.1578 0.3096 0.8314 1.9512 1.8891 -0.7053 -0.2212 1.3715 -0.0103 63 O1 1s 0.0065 0.0147 0.0288 0.1313 -0.0267 0.0563 -0.0132 -0.0268 0.0157 0.0011 64 O1 1s -0.0770 0.1118 -0.0105 0.0338 -0.2212 -0.0258 -0.0567 -0.0681 0.2590 -0.0190 65 O1 2px 0.0367 -0.0051 0.0549 0.0122 0.2347 0.0726 0.0224 0.0726 -0.2981 -0.0479 66 O1 2px 0.0354 0.0055 0.0862 0.4113 -0.2237 0.0940 0.0217 -0.1086 0.1271 0.0152 67 O1 2px 0.1128 -0.0749 0.2355 0.8473 -0.9051 0.3277 -0.3604 -0.3916 1.0473 0.2020 68 O1 2pz -0.0209 0.0026 0.0861 0.0656 0.0251 -0.0810 0.0883 0.1196 0.0209 -0.2109 69 O1 2pz -0.1244 -0.1214 -0.0234 0.1919 0.1454 -0.2050 -0.0728 -0.1896 -0.0015 0.4529 70 O1 2pz 1.5935 0.8515 -0.4630 0.1167 -0.0300 0.2025 -0.3623 -0.5126 -0.2160 -0.2221 71 O1 3d0 -0.0040 0.0190 -0.0204 0.0045 0.0392 0.0005 0.0195 0.0044 -0.0767 -0.0246 72 O1 3d1+ -0.0190 -0.0147 0.0112 0.0472 0.0391 -0.0765 0.0106 -0.0199 0.0161 0.0253 73 O1 3d2+ -0.0049 0.0138 0.0235 0.0613 -0.1115 0.0109 -0.0533 -0.0194 0.0884 0.0303 74 O23 1s 0.0166 0.0040 -0.0286 -0.1305 0.0164 -0.0819 0.0130 0.0196 -0.0076 0.0223 75 O23 1s -0.1558 -0.1691 0.0036 -0.0155 -0.3430 -0.2339 0.0578 -0.0024 -0.2906 0.0174 76 O23 2px -0.1091 0.0436 -0.1394 0.0949 -0.1753 -0.1933 -0.0286 0.0250 -0.0551 0.0407 77 O23 2px 0.0533 -0.0030 0.1992 0.0433 0.1055 0.2330 -0.0150 -0.0107 -0.0763 -0.1008 78 O23 2px 0.5851 -1.4401 0.6187 0.2465 0.4932 0.7354 -0.4911 -0.1554 1.1661 0.3542 79 O23 2py 0.0957 -0.0951 0.1424 -0.0235 -0.3562 -0.1966 0.0299 -0.0229 -0.2541 0.0724 80 O23 2py -0.1623 0.0063 -0.0144 0.4414 0.2170 0.3409 0.0608 -0.0272 0.0629 -0.1869 81 O23 2py -0.4273 0.7636 -0.1008 0.7787 0.9273 0.9549 -0.1324 -0.0690 0.5804 -0.1203 82 O23 2pz 0.0327 -0.0073 -0.0803 -0.0649 -0.0834 0.1263 -0.0026 0.2144 -0.0946 -0.2284 83 O23 2pz -0.3015 -0.1759 -0.0223 -0.1962 0.0338 0.1508 -0.1638 -0.5775 0.1794 0.5116 84 O23 2pz 2.7869 3.6747 1.0377 -0.1212 0.2069 -0.3053 0.4440 -0.8578 -0.2630 1.0034 85 O23 3d2- -0.0014 -0.0465 0.0130 -0.0492 -0.1292 -0.1154 0.0471 0.0180 -0.0850 -0.0104 86 O23 3d1- 0.0353 -0.0032 -0.0284 0.0553 0.0106 -0.0433 0.0288 0.0733 0.0028 -0.0421 87 O23 3d0 0.0451 -0.0227 0.0189 -0.0060 0.0544 0.0422 -0.0290 -0.0239 0.0695 0.0137 88 O23 3d1+ -0.0097 0.0280 0.0823 0.0027 0.0056 -0.0250 0.0278 0.0441 0.0077 -0.0158 89 O23 3d2+ 0.0639 -0.0457 0.0673 0.0246 0.0783 0.0594 -0.0431 0.0018 0.0274 0.0085 90 N12 1s 0.0782 0.0117 0.0112 -0.0020 -0.0050 0.0110 -0.0006 0.0010 0.0054 0.0029 91 N12 2px -0.2964 -0.1061 -0.1804 0.0651 0.1194 -0.2500 -0.2854 0.0453 0.0601 0.0992 92 N12 2px 0.4123 0.1549 -0.2102 0.1020 0.0597 0.1121 0.1225 -0.1797 -0.1403 -0.0787 93 N12 2py -0.5039 -0.1138 0.0690 -0.0889 0.0711 -0.0907 0.2065 -0.2397 -0.0860 -0.0962 94 N12 2py 0.8533 0.3972 0.4244 -0.1353 0.1557 0.0139 -0.1346 -0.1234 0.2869 0.4070 95 N12 2pz -0.2845 -0.0493 -0.1161 0.0170 -0.0711 -0.0833 -0.0072 0.3394 0.1154 0.0225 96 N12 2pz 0.4812 0.0903 -0.0354 0.0104 -0.0130 -0.1200 -0.0217 -0.1561 0.0381 -0.1663 97 N3 1s 0.0357 0.0676 -0.0024 0.0005 0.0069 -0.0194 0.0087 0.0095 -0.0039 -0.0044 98 N3 2px 0.1655 0.2557 0.0979 -0.0170 -0.1249 0.2092 0.1041 0.0291 -0.2263 -0.0983 99 N3 2px -0.3403 -0.4349 0.0971 -0.0818 0.0426 -0.2948 -0.0056 0.1575 0.3544 0.0544 100 N3 2pz -0.2522 -0.4101 0.0637 0.0392 -0.1931 0.4044 -0.0335 -0.0798 -0.1617 -0.0459 101 N3 2pz 0.3941 0.7341 0.0970 -0.0889 0.1355 -0.4512 0.1675 0.1378 0.0568 0.0258 102 N45 1s -0.0175 -0.0528 0.0075 0.0167 0.0065 0.0007 0.0019 -0.0059 0.0182 0.0050 103 N45 2px 0.0255 0.1743 0.0095 -0.0480 -0.0054 -0.0374 -0.7045 0.4739 -0.5235 0.6913 104 N45 2px -0.3512 -0.0419 0.0687 -0.0704 0.0247 0.1087 0.8359 -0.2780 0.5629 -0.7499 105 N45 2py 0.1465 0.1693 -0.1721 -0.2246 -0.0879 0.2280 0.7005 0.1079 0.3005 0.2797 106 N45 2py -0.1353 -1.0178 -0.1547 0.1282 0.0811 0.0196 -0.7212 0.1838 -0.0905 -0.5008 107 N45 2pz -0.0422 -0.2622 -0.0023 0.2198 0.0401 0.2143 0.4803 0.4569 0.1479 0.8584 108 N45 2pz 0.1312 0.0433 -0.0761 -0.1055 0.0499 -0.1871 -0.4906 -0.4152 -0.4204 -1.1196 109 N6 1s -0.0244 0.0111 -0.0125 -0.0172 0.0017 0.0005 -0.0080 0.0034 -0.0097 0.0082 110 N6 2px -0.1265 0.0324 -0.1737 -0.2311 -0.0103 0.0190 0.1355 -0.1945 -0.2133 0.2175 111 N6 2px 0.3771 -0.0323 0.0122 0.0824 -0.0637 0.0181 -0.1684 -0.0596 0.3282 -0.1272 112 N6 2pz -0.1037 0.0584 -0.0145 -0.2123 0.0034 0.0710 -0.3394 0.3202 0.2623 -0.1698 113 N6 2pz 0.0972 -0.0003 0.0912 0.0991 0.0174 -0.0279 0.3438 -0.3494 -0.0982 0.0095 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2776 1.2945 1.3205 1.3254 1.3771 1.4156 1.4455 1.4566 1.6331 2.1118 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0284 -0.0038 0.0039 -0.0046 -0.0068 -0.0003 -0.0012 0.0005 0.0238 -0.0338 2 FE1 1s -0.0724 -0.0064 -0.0031 0.0040 -0.0259 -0.0041 -0.0323 0.0080 0.0218 -0.1420 3 FE1 1s -0.0661 -0.0247 0.0706 -0.0860 0.0233 0.0178 0.1525 -0.0331 0.2655 0.1546 4 FE1 1s 0.0815 0.0908 -0.4165 0.4766 -0.0684 -0.0512 -0.8618 0.1742 -1.6102 -0.5871 5 FE1 1s 2.0273 0.3577 -0.1743 0.4140 0.5820 0.2542 4.7294 -1.0003 0.0690 -3.1438 6 FE1 1s 0.2235 0.0415 -0.1870 0.2005 0.0616 0.0103 0.1908 -0.0382 0.1106 -0.3699 7 FE1 2px -0.0008 0.0004 -0.0063 -0.0036 0.0073 0.0370 -0.0045 0.0013 0.0004 -0.0004 8 FE1 2px -0.0060 0.0033 -0.0480 -0.0273 0.0559 0.2847 -0.0350 0.0092 0.0033 -0.0034 9 FE1 2px 0.0043 0.0143 0.0609 0.0343 -0.0297 -0.2445 0.0402 0.0429 -0.0032 0.0042 10 FE1 2px 0.1072 -0.0756 -0.2593 -0.1259 -0.1090 0.4292 -0.2830 -1.1550 0.0173 -0.0113 11 FE1 2px -0.1573 -0.3968 0.1884 0.1056 -0.2676 0.1099 0.0105 0.1902 -0.0098 0.0024 12 FE1 2pz -0.0009 0.0004 0.0018 -0.0020 -0.0041 0.0017 0.0167 -0.0025 0.0165 -0.0110 13 FE1 2pz -0.0073 0.0032 0.0139 -0.0155 -0.0313 0.0128 0.1290 -0.0195 0.1283 -0.0867 14 FE1 2pz 0.0534 0.0079 -0.0284 0.0337 0.0284 -0.0087 -0.0832 0.0119 -0.1985 0.0734 15 FE1 2pz -0.7016 -0.1627 0.2575 -0.3442 -0.0066 0.0434 0.2922 -0.0618 1.0470 0.9298 16 FE1 2pz -0.4341 -0.1214 0.4983 -0.5662 -0.1685 -0.0564 -0.9198 0.1897 -0.1563 1.0755 17 FE1 3d0 -0.1887 -0.0375 0.0700 -0.0817 -0.0305 -0.0195 -0.2107 0.0421 0.0917 0.0275 18 FE1 3d0 0.4772 0.0976 -0.1710 0.2045 0.0705 0.0461 0.5391 -0.1071 -0.1894 -0.1626 19 FE1 3d0 -0.5183 -0.1307 0.6039 -0.6818 -0.2824 -0.0276 -0.8608 0.1904 -0.9008 -0.2401 20 FE1 3d1+ 0.0274 -0.2042 -0.1500 -0.0650 0.2164 0.0668 -0.0233 0.0074 0.0038 0.0000 21 FE1 3d1+ -0.0354 0.4987 0.4206 0.2331 -0.4104 -0.4601 0.1202 0.1223 -0.0105 0.0009 22 FE1 3d1+ 0.3184 -0.6749 0.1250 -0.1010 0.3606 0.1021 0.0549 0.7041 -0.0070 0.0128 23 FE1 3d2+ 0.0737 0.0381 0.0154 -0.0640 -0.1347 -0.0195 0.0178 0.0534 -0.0033 0.0001 24 FE1 3d2+ -0.2154 -0.1231 -0.0545 0.1263 0.2670 0.2509 -0.0878 -0.2324 0.0089 -0.0007 25 FE1 3d2+ 0.6773 -0.6457 0.3747 0.1464 -0.1384 -0.3444 -0.0299 -0.2466 -0.0029 0.0027 26 FE1 4f0 0.0027 0.0002 -0.0008 0.0005 0.0001 0.0016 0.0135 -0.0024 0.0077 -0.0081 27 FE1 4f1+ -0.0005 -0.0005 0.0029 0.0039 -0.0025 -0.0128 0.0014 -0.0013 0.0000 0.0002 28 FE1 4f2+ -0.0008 0.0007 0.0030 0.0030 0.0014 0.0111 -0.0034 -0.0098 0.0004 -0.0001 29 FE1 4f3+ -0.0031 -0.0001 -0.0002 -0.0005 0.0010 0.0011 0.0088 -0.0018 0.0064 -0.0039 30 FE2 1s 0.0240 0.0062 -0.0137 0.0156 -0.0020 -0.0007 -0.0024 0.0019 0.0359 -0.1616 31 FE2 1s 0.0538 0.0161 -0.0444 0.0491 -0.0021 0.0016 0.0141 0.0008 0.0729 -0.6298 32 FE2 1s 0.1036 0.0163 0.0063 0.0005 -0.0227 -0.0203 -0.1180 0.0283 0.2209 0.4730 33 FE2 1s -0.6184 -0.0997 -0.2188 0.2010 0.2541 0.1035 0.6172 -0.1740 -1.6361 0.1004 34 FE2 1s -1.8439 -0.3751 0.5028 -0.7633 -0.6508 -0.2651 -4.6731 1.0020 0.0935 3.6473 35 FE2 1s -0.2577 -0.0380 0.1084 -0.1197 -0.0362 -0.0101 -0.1940 0.0359 0.0542 0.2631 36 FE2 2px -0.0041 0.0052 -0.0063 -0.0063 0.0042 0.0468 -0.0055 0.0038 0.0011 0.0019 37 FE2 2px -0.0314 0.0407 -0.0488 -0.0492 0.0330 0.3651 -0.0425 0.0300 0.0087 0.0153 38 FE2 2px 0.0254 -0.0486 0.0606 0.0625 -0.0336 -0.3564 0.0321 -0.0830 -0.0086 -0.0190 39 FE2 2px 0.0896 0.1613 -0.1713 -0.1828 0.1098 0.5308 0.1754 1.2238 -0.0083 0.0164 40 FE2 2px -0.0970 0.1098 0.0657 0.1001 0.1300 0.1803 -0.0612 -0.1214 0.0104 0.0099 41 FE2 2pz -0.0014 -0.0002 0.0002 -0.0004 0.0013 0.0024 0.0191 -0.0041 -0.0274 0.1237 42 FE2 2pz -0.0112 -0.0017 0.0012 -0.0032 0.0100 0.0185 0.1496 -0.0324 -0.2158 0.9929 43 FE2 2pz 0.0657 0.0124 -0.0152 0.0209 -0.0093 -0.0167 -0.1152 0.0273 0.3030 -1.2500 44 FE2 2pz -0.8615 -0.1862 0.1122 -0.2022 0.1222 0.0699 0.2127 -0.0773 -1.1668 1.6245 45 FE2 2pz -0.8417 -0.1177 -0.0001 -0.0482 -0.0824 -0.0428 -0.9567 0.1894 0.0722 0.9478 46 FE2 3d0 0.1396 0.0252 -0.0250 0.0317 0.0081 0.0132 0.1675 -0.0305 0.0542 -0.0081 47 FE2 3d0 -0.4395 -0.0820 0.0813 -0.1050 -0.0257 -0.0377 -0.5099 0.0927 -0.1165 0.0618 48 FE2 3d0 0.9294 0.1249 0.0427 0.0187 0.1321 0.0056 0.8778 -0.1763 -1.0162 0.1887 49 FE2 3d1+ 0.0677 -0.0219 0.0383 0.0444 0.0130 -0.0365 0.0042 -0.0001 -0.0007 -0.0005 50 FE2 3d1+ -0.1812 0.1299 -0.1789 -0.1964 -0.0119 0.3794 -0.0095 0.1899 0.0034 0.0021 51 FE2 3d1+ 0.3359 -0.3669 -0.0412 -0.2247 0.2010 0.0327 0.0501 0.7037 -0.0120 0.0175 52 FE2 3d2+ 0.0232 0.0411 -0.0350 -0.0126 -0.0587 -0.0149 0.0062 -0.0367 -0.0011 -0.0026 53 FE2 3d2+ -0.0734 -0.0775 0.0734 -0.0013 0.2007 0.2302 -0.0213 0.2328 0.0041 0.0087 54 FE2 3d2+ -0.0335 0.6064 0.2214 0.4672 -0.3145 -0.4151 0.2287 0.2094 0.0035 -0.0121 55 FE2 4f0 0.0040 0.0005 -0.0008 0.0009 0.0013 0.0017 0.0159 -0.0031 -0.0105 0.0016 56 FE2 4f1+ 0.0017 -0.0024 0.0029 0.0033 0.0021 -0.0146 0.0012 -0.0010 -0.0001 0.0001 57 FE2 4f2+ 0.0013 -0.0014 -0.0039 -0.0035 -0.0035 -0.0130 -0.0009 -0.0134 -0.0001 -0.0006 58 FE2 4f3+ 0.0022 0.0004 -0.0016 0.0021 -0.0007 -0.0015 -0.0107 0.0022 0.0085 -0.0112 59 H1 1s 0.2811 0.1957 0.0319 0.1158 -0.1578 -0.2569 0.0349 -0.0263 0.2916 0.0477 60 H1 1s -0.6270 -0.4807 0.3789 -0.1195 0.3361 -0.6810 0.1137 -0.0197 1.0434 0.1325 61 H23 1s -0.4797 -0.2325 -0.1158 -0.0429 0.1850 0.2606 -0.0811 0.0376 0.5889 0.0957 62 H23 1s 1.2187 0.5538 0.1103 -0.3766 -0.5928 0.6304 0.1793 0.0127 2.0884 0.2438 63 O1 1s 0.0050 -0.0106 -0.1135 -0.0606 0.0421 0.0641 -0.0443 -0.0087 -0.2858 -0.2724 64 O1 1s 0.0706 0.1079 -0.0054 -0.0580 -0.0283 0.1810 -0.0655 -0.0092 -0.1941 -0.4944 65 O1 2px -0.0524 -0.1836 0.1050 0.0472 0.1034 -0.7165 0.0984 -0.0496 0.5231 0.0737 66 O1 2px -0.0336 0.1311 -0.4495 -0.2143 0.0344 1.5775 -0.2416 0.1066 -1.6134 -0.1247 67 O1 2px 0.4845 0.3381 -0.2644 -0.1153 -0.0966 0.1162 -0.0377 -0.0306 -0.7911 -0.0482 68 O1 2pz 0.1235 -0.0724 -0.0531 0.0945 -0.2233 -0.0323 -0.6579 -0.6732 0.0133 0.0413 69 O1 2pz -0.3228 0.2672 0.2138 -0.2293 0.2747 0.0505 1.1645 1.3561 -0.0302 -0.0153 70 O1 2pz -0.6750 0.1086 -0.1512 0.1753 -0.4783 -0.0425 -1.5438 -0.1744 0.0725 0.3323 71 O1 3d0 -0.0351 -0.0275 0.0132 -0.0032 0.0318 0.0573 -0.0171 0.0035 -0.0066 -0.2444 72 O1 3d1+ -0.0263 0.0269 0.0285 -0.0104 -0.0233 -0.0125 0.0689 0.1135 0.0055 -0.1484 73 O1 3d2+ 0.0419 0.0103 0.0123 0.0279 -0.0049 -0.0749 0.0097 -0.0072 0.0566 -0.1170 74 O23 1s -0.0231 0.0071 0.0799 0.1006 -0.0083 -0.0600 -0.0439 0.0176 -0.5634 -0.5408 75 O23 1s -0.0622 -0.1233 0.0405 0.0245 0.0538 -0.1798 -0.0649 0.0307 -0.3700 -0.9723 76 O23 2px -0.0575 -0.0899 -0.8422 -0.6853 -0.0623 -0.6306 0.0234 -0.0137 -0.5343 -0.0716 77 O23 2px 0.0441 0.0207 1.2444 0.9620 0.1662 1.0668 -0.0386 0.0301 1.6398 0.1215 78 O23 2px 0.9112 0.3461 -0.4117 -0.1414 -0.4685 -0.8447 0.2481 -0.0820 0.7801 0.0192 79 O23 2py -0.1708 -0.1785 0.4792 0.5867 0.2555 -0.4519 -0.0139 -0.0524 -0.9068 -0.1235 80 O23 2py 0.1777 0.1571 -0.9458 -1.1215 -0.2862 1.1666 -0.0196 0.1241 2.8085 0.2105 81 O23 2py 0.2118 0.2393 -0.0659 -0.0472 0.0793 0.5914 -0.0055 -0.0017 1.3733 0.0690 82 O23 2pz 0.3171 0.1850 -0.1110 0.1614 0.0987 -0.1760 -0.8608 0.9932 0.0167 0.0849 83 O23 2pz -0.6807 -0.5072 0.1908 -0.3396 -0.0664 0.3051 1.4203 -1.9116 -0.0320 -0.0488 84 O23 2pz -0.3029 -0.2713 0.1183 -0.2972 -0.1734 -0.2440 -3.0596 1.1816 0.1298 0.6830 85 O23 3d2- -0.0532 -0.0244 -0.0698 -0.0590 0.0050 0.0691 -0.0134 0.0131 0.0967 -0.1924 86 O23 3d1- 0.0290 0.0476 0.0127 0.0203 -0.0328 -0.0253 -0.0422 0.1405 -0.0194 0.2513 87 O23 3d0 0.0461 0.0270 0.0074 -0.0183 -0.0367 -0.0596 -0.0018 0.0007 -0.0175 -0.4768 88 O23 3d1+ 0.0273 0.0071 0.0040 0.0003 -0.0326 -0.0198 -0.0297 0.0379 -0.0115 0.1340 89 O23 3d2+ 0.0331 -0.0141 -0.0716 -0.0684 -0.0062 -0.0318 0.0037 0.0049 -0.0557 0.1171 90 N12 1s 0.0085 0.0102 -0.0053 0.0191 0.0123 -0.0109 -0.0002 -0.0073 -0.0103 -0.0006 91 N12 2px 0.2149 -0.9639 -0.2039 0.3595 -0.5048 0.1440 0.0785 0.2319 0.0570 0.0093 92 N12 2px -0.4448 1.1264 0.1020 -0.4158 0.4976 -0.2090 -0.1260 -0.0240 -0.1601 0.0172 93 N12 2py -0.2031 0.6421 -0.3713 0.3098 -0.0761 -0.0739 0.0416 -0.0601 0.1097 0.0144 94 N12 2py 0.1804 -0.6298 0.5398 -0.2307 -0.0267 -0.0338 -0.2489 -0.0989 -0.2921 0.0372 95 N12 2pz 0.0449 -0.1136 0.7376 -0.8401 0.1113 -0.0025 -0.1761 0.0011 -0.0368 0.0066 96 N12 2pz 0.0966 0.3584 -1.0272 1.0394 -0.1455 -0.0804 -0.0279 -0.1662 0.2906 0.0936 97 N3 1s -0.0039 -0.0084 -0.0127 -0.0017 -0.0030 0.0124 -0.0007 0.0063 -0.0041 -0.0001 98 N3 2px -0.2038 0.0660 0.1220 -0.0952 -0.7294 -0.0092 0.0709 0.1110 -0.0900 -0.0113 99 N3 2px 0.3574 0.1026 -0.0010 0.1639 0.5517 -0.1327 0.0534 -0.1941 0.1864 -0.0181 100 N3 2pz -0.0800 0.0302 0.1181 -0.0479 -0.2424 -0.0371 -0.0038 0.0284 -0.0114 0.0009 101 N3 2pz 0.1477 -0.2031 -0.2199 0.2737 0.3396 0.0763 -0.0657 0.1917 0.1410 0.0557 102 N45 1s -0.0090 -0.0031 0.0079 0.0109 -0.0003 -0.0126 0.0034 0.0034 -0.0129 -0.0022 103 N45 2px 0.1300 0.3634 -0.0550 0.0607 -0.0680 0.1056 -0.0553 -0.1391 0.0712 -0.0647 104 N45 2px 0.0444 -0.5843 -0.0604 -0.1611 0.1335 -0.1360 0.0910 -0.0736 -0.1910 -0.0843 105 N45 2py -0.1457 -0.1968 -0.1136 -0.0050 0.0094 -0.0108 -0.0323 0.0448 0.1134 -0.1121 106 N45 2py 0.3613 0.4288 0.2077 0.2703 -0.0571 -0.1283 0.3147 0.0855 -0.3092 -0.1517 107 N45 2pz -0.2681 -0.0390 -0.0994 0.1584 -0.0244 -0.0257 -0.1554 0.0004 0.0102 0.0841 108 N45 2pz 0.5597 0.1581 0.1787 -0.0657 -0.0181 0.0094 -0.0155 -0.1536 -0.2408 -0.0521 109 N6 1s -0.0078 0.0023 -0.0091 -0.0075 0.0029 0.0120 -0.0032 -0.0041 -0.0055 -0.0006 110 N6 2px 0.3909 0.0405 -0.0125 -0.0858 -0.0337 0.0355 -0.0061 -0.0380 -0.0678 0.0673 111 N6 2px -0.4413 -0.0305 0.0987 0.1407 -0.0287 -0.1576 -0.0506 0.1083 0.1762 0.0764 112 N6 2pz -0.5751 -0.0221 -0.0973 0.0499 0.0594 0.0181 -0.0618 0.0257 0.0079 0.0416 113 N6 2pz 0.8063 -0.0200 0.0463 -0.1483 -0.0608 -0.0661 0.0178 0.1935 -0.1328 -0.0216 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2019 2.2426 2.2559 2.3158 2.4481 2.4703 2.5061 2.5662 2.6767 2.6906 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0012 0.0059 -0.1331 -0.0034 -0.0044 -0.2206 -0.0052 0.0044 -0.0028 -0.0615 2 FE1 1s 0.0045 0.0211 -0.4831 -0.0128 -0.0177 -0.8755 -0.0269 0.0179 -0.0099 -0.2135 3 FE1 1s -0.0037 -0.0102 0.2458 0.0082 0.0146 0.6943 0.0261 -0.0158 0.0021 0.0329 4 FE1 1s -0.0088 -0.0577 0.9241 0.0032 -0.0148 -0.6239 -0.2438 0.0232 0.0284 0.5749 5 FE1 1s 0.1064 -0.1700 4.0441 0.0785 -0.0220 0.9144 1.3452 -0.0706 -0.0996 -1.0835 6 FE1 1s 0.0065 -0.0175 0.3703 0.0060 -0.0017 0.0353 0.1300 -0.0040 -0.0042 -0.0078 7 FE1 2px -0.0418 -0.0125 0.0000 -0.0825 -0.0409 0.0020 0.0002 0.0989 0.0354 -0.0050 8 FE1 2px -0.3321 -0.0991 -0.0001 -0.6580 -0.3281 0.0164 0.0012 0.7971 0.2880 -0.0407 9 FE1 2px 0.4138 0.1138 -0.0003 0.8024 0.4325 -0.0216 -0.0011 -1.0363 -0.3220 0.0464 10 FE1 2px -1.0171 0.0038 0.0008 -0.6032 -0.9298 0.0318 -0.0005 1.0935 0.0092 0.0158 11 FE1 2px -0.2961 0.0003 -0.0002 -0.1916 -0.1879 0.0088 0.0028 0.2911 0.0859 0.0028 12 FE1 2pz 0.0011 0.0052 -0.1029 -0.0018 -0.0007 -0.0409 -0.0639 0.0003 0.0041 0.0901 13 FE1 2pz 0.0089 0.0414 -0.8170 -0.0140 -0.0057 -0.3279 -0.5140 0.0023 0.0333 0.7296 14 FE1 2pz -0.0097 -0.0515 1.0278 0.0181 0.0075 0.4479 0.6177 -0.0038 -0.0403 -0.8773 15 FE1 2pz 0.0001 0.1006 -1.9964 -0.0320 -0.0064 -0.8116 -0.7032 0.0078 0.0135 0.1221 16 FE1 2pz -0.0234 0.0536 -1.1766 -0.0204 0.0061 -0.2529 -0.4448 0.0153 0.0194 0.1383 17 FE1 3d0 -0.0012 -0.0004 -0.0056 -0.0001 0.0000 -0.0277 -0.0024 0.0005 0.0031 0.0579 18 FE1 3d0 0.0052 -0.0030 0.0975 0.0023 -0.0005 0.0683 0.0622 -0.0024 -0.0074 -0.1046 19 FE1 3d0 -0.0173 -0.0263 0.3932 0.0018 0.0081 0.2226 0.1788 0.0138 0.0110 0.0108 20 FE1 3d1+ -0.0521 -0.0455 -0.0026 0.0113 -0.0443 0.0024 -0.0005 0.0481 -0.0756 0.0077 21 FE1 3d1+ 0.2521 0.0824 0.0069 -0.0145 0.1870 -0.0064 0.0018 -0.0955 0.2267 -0.0348 22 FE1 3d1+ 0.3270 -0.1738 -0.0130 0.0299 0.4327 -0.0087 0.0019 -0.5556 -0.1387 0.0037 23 FE1 3d2+ 0.0241 -0.0096 -0.0020 0.0950 -0.0013 -0.0001 0.0003 0.0225 0.0458 -0.0062 24 FE1 3d2+ -0.1192 0.0515 0.0067 -0.2419 -0.0466 0.0012 -0.0011 -0.0563 -0.1492 0.0260 25 FE1 3d2+ -0.1737 0.1142 0.0065 -0.3765 -0.0013 0.0096 0.0010 0.2849 0.0187 -0.0080 26 FE1 4f0 0.0002 0.0000 -0.0040 -0.0001 -0.0003 -0.0088 0.0107 0.0003 -0.0008 -0.0192 27 FE1 4f1+ 0.0120 -0.0036 -0.0005 -0.0017 0.0086 -0.0003 -0.0001 -0.0015 0.0039 -0.0008 28 FE1 4f2+ -0.0119 0.0088 0.0004 -0.0137 -0.0070 0.0001 -0.0003 0.0041 -0.0121 0.0024 29 FE1 4f3+ 0.0001 0.0006 -0.0143 -0.0001 -0.0003 -0.0135 0.0064 0.0001 -0.0009 -0.0194 30 FE2 1s 0.0014 -0.0049 0.0664 -0.0004 -0.0017 -0.1358 -0.2565 0.0011 0.0023 -0.0398 31 FE2 1s 0.0060 -0.0191 0.2555 -0.0017 -0.0073 -0.5830 -1.0439 0.0050 0.0110 -0.1371 32 FE2 1s -0.0064 0.0130 -0.1700 0.0023 0.0072 0.5933 0.8899 -0.0061 -0.0164 -0.0016 33 FE2 1s 0.0151 0.0193 -0.3926 -0.0121 -0.0166 -1.3750 -0.4376 0.0182 0.0322 0.4914 34 FE2 1s -0.1092 0.1798 -4.0423 -0.0687 0.0439 0.1829 -0.9629 0.0528 0.0768 0.6306 35 FE2 1s -0.0061 0.0195 -0.4283 -0.0076 -0.0008 -0.0795 -0.1255 0.0042 0.0088 0.1346 36 FE2 2px 0.1226 0.0057 0.0016 -0.0233 0.0712 -0.0001 -0.0006 0.0465 -0.0330 0.0010 37 FE2 2px 0.9887 0.0464 0.0131 -0.1892 0.5805 -0.0008 -0.0049 0.3818 -0.2733 0.0084 38 FE2 2px -1.2493 -0.0656 -0.0169 0.2319 -0.7751 0.0021 0.0057 -0.4706 0.2766 -0.0067 39 FE2 2px 1.3044 0.2283 0.0218 0.1691 1.1125 -0.0202 0.0008 -0.2104 0.5778 -0.0201 40 FE2 2px 0.3913 0.0773 0.0053 0.0575 0.2607 -0.0036 0.0005 -0.0006 0.1212 0.0010 41 FE2 2pz -0.0017 0.0022 -0.0394 -0.0002 0.0009 0.0453 -0.0644 -0.0006 -0.0010 -0.0376 42 FE2 2pz -0.0135 0.0181 -0.3180 -0.0012 0.0070 0.3710 -0.5273 -0.0048 -0.0084 -0.3092 43 FE2 2pz 0.0168 -0.0251 0.4386 0.0021 -0.0093 -0.4640 0.6323 0.0057 0.0097 0.3795 44 FE2 2pz -0.0066 0.0879 -1.5431 -0.0190 0.0105 -0.0229 -0.3793 0.0023 0.0267 0.3554 45 FE2 2pz -0.0250 0.0597 -1.3096 -0.0222 0.0047 -0.0370 -0.3305 0.0132 0.0256 0.3513 46 FE2 3d0 0.0009 -0.0015 0.0329 0.0007 -0.0005 -0.0112 0.0165 -0.0002 0.0015 0.0472 47 FE2 3d0 -0.0042 0.0081 -0.1849 -0.0039 0.0005 -0.0084 -0.0669 0.0019 -0.0003 -0.0564 48 FE2 3d0 0.0434 0.0382 -0.3213 0.0060 0.0103 -0.0231 -0.1962 -0.0193 0.0002 0.0731 49 FE2 3d1+ -0.0187 0.0313 0.0021 -0.0341 -0.0398 0.0012 -0.0012 0.0467 -0.1036 0.0060 50 FE2 3d1+ 0.0504 -0.0386 -0.0039 0.1454 0.0960 -0.0054 0.0050 -0.2680 0.4833 -0.0203 51 FE2 3d1+ 0.3467 0.2037 0.0043 0.0814 0.6572 -0.0062 0.0018 0.0401 0.1851 0.0028 52 FE2 3d2+ -0.0541 -0.0198 -0.0011 0.0245 0.0526 -0.0002 -0.0009 0.0473 -0.0709 0.0030 53 FE2 3d2+ 0.1326 0.0835 0.0033 -0.0423 -0.1341 -0.0004 0.0041 -0.2053 0.3307 -0.0110 54 FE2 3d2+ 0.5156 0.2066 0.0282 -0.0529 0.0914 -0.0037 -0.0053 0.1224 0.0157 -0.0132 55 FE2 4f0 -0.0001 -0.0002 0.0082 0.0003 -0.0003 0.0004 0.0257 -0.0001 0.0005 0.0111 56 FE2 4f1+ -0.0016 -0.0059 -0.0004 -0.0081 -0.0056 0.0003 -0.0003 0.0143 -0.0205 0.0003 57 FE2 4f2+ -0.0116 -0.0135 -0.0006 -0.0004 0.0025 0.0000 -0.0002 0.0181 -0.0402 0.0017 58 FE2 4f3+ -0.0002 -0.0002 0.0016 0.0001 0.0000 0.0015 -0.0233 -0.0003 -0.0006 -0.0141 59 H1 1s 0.1078 0.0101 0.0195 -0.1118 0.0229 -0.1503 -0.1083 0.0233 -0.3702 -0.3835 60 H1 1s 0.1999 0.2828 -0.0147 -0.2597 0.1169 0.3172 0.1551 0.4352 0.2716 0.1309 61 H23 1s -0.1169 -0.0200 0.0296 0.1089 -0.0288 -0.2972 -0.2109 -0.0207 0.3204 -0.7136 62 H23 1s -0.2105 -0.2740 -0.0948 0.2670 -0.1115 0.6204 0.3080 -0.4532 -0.2637 0.2613 63 O1 1s -0.0768 -0.7816 -0.1827 0.2561 -0.0821 -0.4462 -0.3250 -0.3867 -0.4657 -0.4662 64 O1 1s -0.2851 -1.1976 -0.3169 0.5683 -0.2334 -0.8223 -0.5139 -0.9888 -0.8379 -0.6915 65 O1 2px 0.1572 -0.0313 0.0058 -0.1456 0.0600 -0.0202 -0.0632 0.1878 -0.0847 -0.1873 66 O1 2px -0.3880 -0.0059 0.0345 0.3510 -0.1508 0.1693 0.1871 -0.4080 0.4148 0.6211 67 O1 2px -0.2025 -0.2525 0.0888 0.2691 -0.1378 -0.4100 -0.2090 -0.5321 -0.3575 -0.1393 68 O1 2pz -0.0206 0.0035 -0.0147 -0.0146 -0.0298 0.0411 -0.1061 0.0566 -0.1342 0.0423 69 O1 2pz 0.3106 0.0294 -0.0664 0.1371 0.2670 -0.1230 0.1776 -0.2936 0.4792 -0.0988 70 O1 2pz 0.6516 0.0920 -0.3119 0.2644 0.2940 0.0103 -0.0393 -0.2035 0.0128 0.0943 71 O1 3d0 -0.2079 0.3849 -0.2527 0.3983 0.1783 0.2531 -0.0196 0.1350 -0.3027 -0.3414 72 O1 3d1+ -0.2518 -0.0484 0.2785 -0.1574 -0.0415 0.2147 -0.3991 0.2496 -0.6489 0.1371 73 O1 3d2+ -0.0826 0.2882 -0.1324 0.1845 0.1474 0.3075 0.0910 0.3144 0.3153 0.2149 74 O23 1s 0.0915 0.7918 -0.2147 -0.2738 0.0680 -0.8831 -0.6486 0.4017 0.4153 -0.9304 75 O23 1s 0.3106 1.2138 -0.3907 -0.5997 0.2058 -1.6158 -1.0270 1.0161 0.7616 -1.3977 76 O23 2px 0.0711 0.0006 -0.0037 -0.0144 0.0800 0.0236 0.0615 0.1936 0.0134 0.1750 77 O23 2px -0.1707 -0.0835 -0.0493 0.0223 -0.2150 -0.1742 -0.1807 -0.5204 0.0013 -0.5782 78 O23 2px -0.0961 0.0303 -0.1064 0.1360 -0.1172 0.3957 0.2012 -0.4858 -0.4164 0.1261 79 O23 2py 0.1513 -0.0307 -0.0050 -0.1594 0.0264 0.0400 0.1070 0.1063 -0.0791 0.3055 80 O23 2py -0.3792 0.0278 -0.0838 0.3855 -0.0663 -0.2999 -0.3145 -0.1718 0.3846 -1.0067 81 O23 2py -0.1910 -0.2859 -0.2139 0.2357 -0.0848 0.6941 0.3606 -0.3582 -0.1671 0.2483 82 O23 2pz 0.0187 -0.0013 -0.0319 0.0149 0.0336 0.0775 -0.2088 -0.0595 0.1414 0.0537 83 O23 2pz -0.3079 -0.0193 -0.1331 -0.1426 -0.2781 -0.2179 0.3421 0.3013 -0.4905 -0.0889 84 O23 2pz -0.7450 -0.0767 -0.6708 -0.2940 -0.2662 0.0613 -0.0648 0.2552 0.0380 0.1951 85 O23 3d2- 0.1356 0.2328 -0.2314 -0.4862 -0.2909 0.5279 0.1593 -0.5946 -0.3638 0.3543 86 O23 3d1- 0.0653 0.0474 -0.4807 0.1221 -0.6103 -0.3458 0.6752 0.4030 -0.6502 -0.1048 87 O23 3d0 0.2248 -0.3368 -0.5397 -0.4073 -0.1683 0.5254 -0.0302 -0.1478 0.2585 -0.6445 88 O23 3d1+ -0.6124 -0.0901 -0.2810 -0.5529 0.9644 -0.2184 0.3941 -0.1712 -0.2079 -0.0680 89 O23 3d2+ 0.0546 0.9222 0.2016 -0.4690 -0.2276 -0.3121 -0.0933 -0.3849 -0.0598 -0.1994 90 N12 1s 0.0013 -0.0005 -0.0023 0.0004 -0.0005 -0.0074 -0.0060 0.0011 0.0018 0.0108 91 N12 2px 0.0350 -0.0112 -0.0583 -0.0206 0.0094 -0.0308 -0.0259 0.0142 0.0219 0.0290 92 N12 2px -0.0137 0.0011 -0.0534 0.2745 -0.0236 -0.0658 -0.0357 -0.1321 0.0152 0.0157 93 N12 2py -0.0182 0.0013 -0.1010 -0.0134 -0.0320 -0.0532 -0.0453 0.0430 0.0233 0.0514 94 N12 2py 0.0040 0.0295 -0.0834 -0.1653 0.0604 -0.1021 -0.0602 0.0583 0.0149 0.0280 95 N12 2pz 0.0024 -0.0160 -0.0588 -0.0244 -0.0187 -0.0444 -0.0473 0.0285 0.0214 0.0397 96 N12 2pz -0.0545 0.0684 0.0083 0.0468 -0.0805 0.0410 0.0400 0.1204 0.0277 0.0801 97 N3 1s -0.0011 0.0004 -0.0015 -0.0006 0.0008 -0.0036 -0.0029 -0.0019 -0.0014 0.0061 98 N3 2px 0.0005 -0.0130 0.0649 -0.0214 -0.0234 0.0339 0.0283 0.0507 0.0319 -0.0378 99 N3 2px 0.0060 0.0232 0.0470 0.0005 0.0406 0.0590 0.0346 -0.0298 0.0086 -0.0195 100 N3 2pz -0.0008 0.0206 -0.0282 0.0212 0.0167 -0.0239 -0.0239 -0.0254 -0.0164 0.0230 101 N3 2pz 0.0505 -0.0686 -0.0032 -0.0456 0.0811 0.0189 0.0216 -0.1241 -0.0268 0.0435 102 N45 1s -0.0002 -0.0014 0.0030 -0.0012 0.0002 -0.0085 0.0021 0.0018 -0.0025 0.0052 103 N45 2px 0.0102 -0.0175 0.0332 -0.0296 -0.0029 -0.0207 0.0160 0.0323 -0.0184 0.0133 104 N45 2px -0.2376 -0.0389 0.0555 0.1322 0.0339 -0.0619 -0.0345 -0.0772 -0.1088 -0.0006 105 N45 2py 0.0438 -0.0046 0.0583 -0.0037 0.0506 -0.0381 0.0276 0.0199 -0.0245 0.0230 106 N45 2py 0.1636 0.0506 0.1218 -0.0607 -0.0537 -0.1034 -0.0621 0.0603 -0.0052 -0.0218 107 N45 2pz -0.0422 0.0163 -0.0430 0.0174 -0.0286 0.0453 -0.0208 -0.0179 0.0216 -0.0147 108 N45 2pz -0.0036 -0.0537 -0.0489 -0.0313 -0.1403 -0.0290 -0.0465 -0.0303 -0.0415 -0.0619 109 N6 1s 0.0009 0.0013 0.0013 0.0010 -0.0009 -0.0039 0.0013 -0.0014 0.0027 0.0025 110 N6 2px 0.0433 -0.0055 -0.0343 -0.0177 0.0447 0.0221 -0.0165 0.0313 -0.0319 -0.0108 111 N6 2px -0.0022 0.0257 -0.0587 0.0067 -0.0293 0.0582 0.0326 0.0215 -0.0545 0.0099 112 N6 2pz 0.0372 -0.0144 -0.0208 -0.0188 0.0272 0.0224 -0.0109 0.0182 -0.0229 -0.0059 113 N6 2pz 0.0281 0.0693 -0.0238 0.0364 0.1552 -0.0163 -0.0230 0.0213 0.0399 -0.0310 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7120 2.8499 3.0670 3.2737 3.5299 4.9460 4.9552 4.9971 5.0066 5.2171 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0050 -0.2669 -0.0016 0.4564 0.4267 0.0000 -0.0253 -0.0003 0.0320 0.0160 2 FE1 1s -0.0182 -1.1053 -0.0070 2.0252 1.9674 0.0000 -0.1241 -0.0013 0.1605 0.0797 3 FE1 1s 0.0072 1.0163 0.0076 -2.2605 -2.4231 0.0000 0.1671 0.0017 -0.2291 -0.1097 4 FE1 1s 0.0259 -0.2862 -0.0038 3.1288 3.1347 -0.0008 -0.3573 -0.0025 0.3216 0.1690 5 FE1 1s -0.0096 -0.1849 0.0216 -1.5250 -0.8346 0.0084 -0.2091 -0.0007 0.1715 0.2938 6 FE1 1s 0.0017 -0.0101 0.0012 0.1860 0.0273 0.0007 -0.0361 0.0002 0.0097 0.0391 7 FE1 2px 0.0655 0.0002 0.0195 -0.0002 0.0000 -0.0013 0.0000 0.0032 0.0000 -0.0001 8 FE1 2px 0.5327 0.0013 0.1618 -0.0013 0.0000 -0.0118 -0.0001 0.0298 0.0001 -0.0005 9 FE1 2px -0.6173 -0.0024 -0.1257 0.0018 0.0002 0.0170 0.0001 -0.0445 -0.0003 0.0011 10 FE1 2px -0.2680 0.0110 -0.7067 -0.0019 -0.0037 0.0078 -0.0009 0.0517 0.0008 0.0035 11 FE1 2px -0.0645 0.0043 -0.1045 0.0017 0.0057 -0.0126 -0.0008 -0.0048 0.0010 0.0025 12 FE1 2pz 0.0047 0.0482 0.0001 -0.0117 -0.0074 0.0000 0.0013 0.0000 -0.0016 -0.0007 13 FE1 2pz 0.0382 0.3945 0.0006 -0.0963 -0.0614 -0.0001 0.0120 0.0000 -0.0142 -0.0087 14 FE1 2pz -0.0454 -0.4687 -0.0007 0.2033 0.2312 0.0002 -0.0298 -0.0001 0.0433 0.0259 15 FE1 2pz -0.0008 -0.1391 -0.0044 -2.1359 -1.7891 -0.0011 0.2944 0.0024 -0.2211 -0.2254 16 FE1 2pz -0.0023 0.0683 -0.0049 -0.0057 -0.0113 -0.0023 0.0801 0.0005 -0.0492 -0.1150 17 FE1 3d0 0.0022 -0.0447 -0.0003 -0.0614 -0.0556 -0.0001 0.0184 0.0002 -0.0173 -0.0083 18 FE1 3d0 -0.0026 0.1791 0.0023 0.3391 0.1398 0.0003 -0.0680 -0.0006 0.0414 0.0356 19 FE1 3d0 -0.0063 -0.1924 -0.0044 1.0229 0.6906 -0.0010 -0.0622 -0.0004 0.1064 0.0941 20 FE1 3d1+ -0.0802 0.0010 -0.1129 -0.0004 -0.0006 -0.0016 0.0000 -0.0033 -0.0001 0.0005 21 FE1 3d1+ 0.4357 -0.0040 0.5176 -0.0005 0.0014 -0.0077 0.0001 0.0376 0.0004 -0.0029 22 FE1 3d1+ 0.0722 -0.0022 0.2272 0.0058 0.0040 0.0039 -0.0008 -0.0349 -0.0016 -0.0019 23 FE1 3d2+ 0.0739 0.0000 0.0299 -0.0001 -0.0004 -0.0005 0.0000 0.0016 0.0000 0.0003 24 FE1 3d2+ -0.3386 0.0010 -0.2039 0.0001 0.0011 0.0062 0.0000 -0.0206 0.0002 -0.0004 25 FE1 3d2+ 0.1290 0.0044 -0.2497 0.0040 -0.0021 -0.0027 -0.0006 0.0302 -0.0016 0.0019 26 FE1 4f0 -0.0010 -0.0013 0.0004 0.0333 -0.0702 0.0002 -0.0160 -0.0004 -0.1069 -0.6787 27 FE1 4f1+ 0.0183 -0.0002 0.0363 0.0004 0.0009 -0.0130 0.0000 0.0747 0.0003 0.1522 28 FE1 4f2+ -0.0307 0.0003 -0.0516 0.0002 0.0000 0.0110 0.0000 -0.0703 0.0001 0.0830 29 FE1 4f3+ -0.0012 -0.0076 0.0004 -0.0126 -0.0761 -0.0001 0.0266 0.0005 -0.1029 0.7089 30 FE2 1s -0.0030 -0.3768 -0.0036 -0.4756 0.1869 0.0003 0.0154 0.0000 0.0336 -0.0186 31 FE2 1s -0.0113 -1.6331 -0.0160 -2.1880 0.8935 0.0012 0.0769 -0.0001 0.1751 -0.0929 32 FE2 1s 0.0042 1.7053 0.0185 2.6569 -1.1893 -0.0013 -0.1057 0.0002 -0.2705 0.1267 33 FE2 1s 0.0189 -1.5021 -0.0219 -3.9594 1.4115 0.0013 0.1693 0.0000 0.4464 -0.2832 34 FE2 1s -0.0079 0.8461 -0.0180 1.5479 0.1371 -0.0093 0.2603 0.0015 -0.2336 -0.2559 35 FE2 1s 0.0046 -0.0246 -0.0006 -0.1726 -0.0424 -0.0004 0.0402 -0.0002 -0.0218 -0.0355 36 FE2 2px 0.0066 -0.0002 0.0133 0.0000 0.0001 -0.0001 0.0000 0.0009 0.0000 -0.0002 37 FE2 2px 0.0535 -0.0018 0.1121 0.0003 0.0006 -0.0014 0.0003 0.0088 0.0000 -0.0021 38 FE2 2px -0.0860 0.0020 -0.0739 -0.0009 -0.0007 0.0022 -0.0005 0.0056 0.0000 0.0030 39 FE2 2px -0.1058 -0.0003 -0.6728 0.0061 -0.0004 0.0069 0.0012 -0.2960 -0.0005 0.0027 40 FE2 2px -0.0962 0.0021 -0.1105 0.0021 0.0030 -0.0023 0.0023 -0.0126 -0.0003 -0.0022 41 FE2 2pz -0.0020 -0.0302 -0.0002 -0.0060 0.0038 0.0000 0.0013 0.0001 -0.0009 -0.0006 42 FE2 2pz -0.0162 -0.2516 -0.0018 -0.0490 0.0323 -0.0004 0.0119 0.0005 -0.0084 -0.0057 43 FE2 2pz 0.0201 0.3460 0.0034 0.2118 -0.1404 0.0008 -0.0282 -0.0010 -0.0111 0.0175 44 FE2 2pz 0.0146 -0.5599 -0.0177 -2.7645 0.6429 -0.0029 0.2455 0.0046 0.2684 -0.2287 45 FE2 2pz 0.0082 0.0722 -0.0035 -0.0328 0.0610 -0.0017 0.1114 -0.0013 -0.0563 -0.0884 46 FE2 3d0 0.0027 -0.0133 0.0005 0.0850 -0.0214 0.0001 -0.0077 -0.0001 0.0003 0.0151 47 FE2 3d0 -0.0044 0.0541 -0.0016 -0.3962 -0.0249 -0.0004 0.0403 0.0006 -0.0113 -0.0582 48 FE2 3d0 0.0126 -0.5432 -0.0084 -1.1752 0.1397 0.0014 0.1112 0.0002 0.1014 -0.0380 49 FE2 3d1+ -0.0288 -0.0007 0.0949 -0.0006 0.0003 -0.0014 0.0001 0.0231 -0.0002 0.0000 50 FE2 3d1+ -0.0072 0.0036 -0.4643 0.0028 -0.0013 0.0092 -0.0001 -0.1266 0.0005 0.0026 51 FE2 3d1+ -0.1271 0.0038 -0.2272 0.0099 0.0079 0.0039 -0.0002 -0.1144 -0.0028 0.0012 52 FE2 3d2+ -0.0034 -0.0006 0.0222 -0.0006 -0.0004 0.0016 0.0002 0.0127 -0.0001 -0.0002 53 FE2 3d2+ -0.0339 0.0031 -0.1740 0.0030 0.0021 -0.0050 -0.0007 -0.0753 0.0002 0.0019 54 FE2 3d2+ 0.0982 -0.0044 -0.2438 -0.0086 -0.0128 -0.0121 0.0045 -0.0362 0.0005 -0.0009 55 FE2 4f0 0.0007 0.0010 -0.0004 -0.0010 0.0969 -0.0009 0.7220 0.0037 -0.6767 -0.0194 56 FE2 4f1+ 0.0070 0.0000 0.0408 0.0003 -0.0002 0.8489 0.0043 -0.5228 0.0003 0.0044 57 FE2 4f2+ 0.0033 -0.0005 0.0580 -0.0005 0.0004 -0.5283 -0.0006 -0.8435 -0.0049 0.0050 58 FE2 4f3+ -0.0008 0.0047 0.0006 0.0539 -0.0734 -0.0049 0.6893 -0.0014 0.7119 -0.0175 59 H1 1s 0.5889 0.3107 -0.4022 -0.0584 0.1132 -0.0057 -0.0028 0.0058 -0.0044 -0.0037 60 H1 1s -0.1815 0.0416 -0.1174 0.0710 -0.3507 -0.0361 0.0213 0.0442 -0.0768 0.0052 61 H23 1s -0.6457 0.6288 0.4045 -0.1179 0.2370 0.0055 -0.0065 -0.0055 -0.0082 -0.0047 62 H23 1s 0.2080 0.0713 0.1265 0.1404 -0.7155 0.0376 0.0429 -0.0457 -0.1550 0.0299 63 O1 1s 0.3494 -0.2023 1.4391 0.3039 -0.9345 0.0033 0.0063 0.1656 -0.1658 -0.0062 64 O1 1s 0.5179 -0.1490 2.5620 0.5557 -1.8544 0.0142 0.0109 0.2983 -0.3378 -0.0135 65 O1 2px 0.1885 -0.0340 0.0832 0.0561 -0.1713 -0.0133 0.0023 0.0468 -0.0426 -0.0036 66 O1 2px -0.7614 -0.2239 -0.3298 -0.2344 0.9329 0.0402 -0.0150 -0.1756 0.2199 0.0111 67 O1 2px 0.2445 -0.2376 0.3545 -0.0556 0.4001 0.0280 -0.0269 0.0183 0.0719 -0.0132 68 O1 2pz -0.0827 0.0245 -0.0096 0.0568 0.0150 0.0113 -0.0027 0.0300 -0.0272 0.0017 69 O1 2pz 0.2829 -0.1114 0.0352 -0.4871 -0.1207 -0.0240 0.0346 -0.1226 0.0703 -0.0281 70 O1 2pz -0.0550 0.1596 -0.0105 0.7851 0.2074 0.0056 -0.0128 -0.0080 -0.0480 -0.0058 71 O1 3d0 0.4627 0.1633 -0.0375 -0.0664 0.1654 0.0034 -0.0020 0.0147 0.0113 -0.0004 72 O1 3d1+ -0.3928 0.0894 -0.0317 0.2400 0.0534 0.0032 -0.0149 0.0495 -0.0228 0.0133 73 O1 3d2+ -0.3900 -0.3756 0.5260 0.0975 -0.2308 -0.0001 0.0029 0.0282 -0.0280 0.0003 74 O23 1s -0.4330 -0.3759 -1.4331 0.6204 -1.8835 -0.0034 0.0151 -0.1643 -0.3333 -0.0025 75 O23 1s -0.6446 -0.2448 -2.5460 1.1332 -3.7331 -0.0145 0.0279 -0.2956 -0.6789 -0.0113 76 O23 2px 0.0897 0.0332 -0.0850 -0.0563 0.1706 0.0084 -0.0024 0.0239 0.0427 0.0014 77 O23 2px -0.3324 0.2290 0.2762 0.2356 -0.9302 -0.0121 0.0151 -0.0569 -0.2198 -0.0019 78 O23 2px 0.4197 0.2214 0.2378 0.0486 -0.4232 0.0230 0.0254 0.0625 -0.0737 0.0166 79 O23 2py 0.1999 0.0558 0.1419 -0.0994 0.2967 -0.0203 -0.0041 0.0400 0.0741 -0.0031 80 O23 2py -0.7987 0.4044 -0.5200 0.4142 -1.6144 0.0538 0.0257 -0.1693 -0.3813 0.0097 81 O23 2py 0.0735 0.3974 0.2874 0.0950 -0.6970 0.0207 0.0421 -0.0172 -0.1246 0.0279 82 O23 2pz 0.0883 0.0491 0.0096 0.1152 0.0310 -0.0115 -0.0052 -0.0298 -0.0545 0.0085 83 O23 2pz -0.2950 -0.2212 -0.0375 -0.9825 -0.2453 0.0241 0.0682 0.1230 0.1405 -0.0666 84 O23 2pz 0.0352 0.3399 -0.0007 1.5911 0.4345 -0.0108 -0.0314 0.0086 -0.0966 -0.0041 85 O23 3d2- 0.4096 -0.6562 -0.2166 0.1709 -0.4047 -0.0047 0.0051 -0.0127 -0.0486 0.0010 86 O23 3d1- -0.3859 -0.1552 -0.0338 -0.4207 -0.0939 -0.0017 0.0260 0.0467 0.0397 -0.0236 87 O23 3d0 -0.5116 0.3341 0.0360 -0.1331 0.3331 -0.0035 -0.0040 -0.0147 0.0228 -0.0016 88 O23 3d1+ -0.1588 -0.0903 -0.0108 -0.2405 -0.0524 0.0091 0.0150 0.0184 0.0227 -0.0151 89 O23 3d2+ -0.1310 0.3734 0.6783 -0.1003 0.2344 -0.0085 -0.0031 0.0340 0.0281 -0.0030 90 N12 1s 0.0036 -0.0015 0.0067 -0.0059 -0.0086 0.0061 0.0319 -0.0077 -0.0491 -0.0367 91 N12 2px 0.0257 0.0029 0.0059 -0.0064 0.0026 0.0005 0.0037 -0.0027 -0.0055 -0.0033 92 N12 2px 0.0252 -0.0712 0.2072 0.1246 0.0978 -0.0035 -0.0028 0.0107 0.0188 0.0004 93 N12 2py 0.0378 0.0049 0.0282 -0.0115 0.0045 0.0005 0.0065 0.0019 -0.0094 -0.0075 94 N12 2py 0.0409 -0.1183 -0.0866 0.2209 0.1685 0.0006 -0.0054 0.0105 0.0305 0.0085 95 N12 2pz 0.0312 -0.0125 0.0220 0.0056 0.0178 0.0012 0.0039 0.0011 -0.0052 -0.0027 96 N12 2pz -0.0083 0.0857 -0.0751 0.1164 0.1665 -0.0011 -0.0136 0.0083 -0.0078 -0.0117 97 N3 1s -0.0029 -0.0005 -0.0061 -0.0028 -0.0042 -0.0059 0.0156 0.0095 -0.0245 -0.0269 98 N3 2px 0.0470 -0.0031 0.0294 0.0049 -0.0048 0.0002 -0.0027 0.0008 0.0040 0.0030 99 N3 2px 0.0492 0.0691 0.0321 -0.1254 -0.0971 -0.0003 0.0027 0.0145 -0.0184 -0.0044 100 N3 2pz -0.0253 -0.0059 -0.0217 0.0009 0.0062 -0.0015 0.0029 -0.0004 -0.0039 -0.0035 101 N3 2pz 0.0138 0.0427 0.0749 0.0619 0.0885 0.0013 -0.0074 -0.0089 -0.0041 -0.0044 102 N45 1s 0.0006 -0.0047 0.0060 0.0114 -0.0031 0.0009 -0.0242 0.0312 -0.0303 0.0754 103 N45 2px -0.0001 0.0004 0.0033 0.0074 0.0051 0.0027 -0.0033 0.0090 -0.0012 0.0058 104 N45 2px -0.0438 -0.1216 0.1974 -0.1300 0.0336 0.0004 0.0008 0.0198 0.0096 -0.0034 105 N45 2py -0.0009 -0.0003 0.0237 0.0127 0.0096 -0.0024 -0.0066 0.0072 -0.0024 0.0101 106 N45 2py 0.0404 -0.2100 -0.0804 -0.2314 0.0450 0.0033 0.0100 -0.0256 0.0195 -0.0056 107 N45 2pz 0.0007 0.0227 -0.0180 0.0076 -0.0124 -0.0026 0.0027 -0.0064 -0.0064 -0.0068 108 N45 2pz 0.0176 -0.0261 0.0696 0.1893 -0.0975 0.0044 0.0127 0.0367 -0.0139 0.0118 109 N6 1s -0.0001 -0.0016 -0.0063 0.0064 -0.0021 -0.0014 -0.0189 -0.0168 -0.0092 0.0354 110 N6 2px -0.0024 0.0000 0.0220 -0.0068 -0.0048 -0.0010 0.0042 0.0099 0.0010 -0.0056 111 N6 2px 0.0102 0.1169 0.0309 0.1274 -0.0315 0.0007 -0.0047 -0.0097 -0.0104 0.0026 112 N6 2pz -0.0020 0.0108 0.0191 0.0031 -0.0062 0.0024 0.0018 0.0056 -0.0034 -0.0032 113 N6 2pz -0.0196 -0.0119 -0.0752 0.0994 -0.0468 -0.0042 0.0054 -0.0342 -0.0077 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2217 5.2719 5.2763 5.4537 5.5427 5.5824 5.6709 40.1082 40.1255 40.4524 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0035 0.0406 0.0057 -0.0072 -0.0167 -0.0009 -0.0007 0.0000 -0.0006 0.0001 2 FE1 1s -0.0174 0.2087 0.0297 -0.0295 -0.0954 -0.0054 -0.0042 0.0000 -0.0016 -0.0004 3 FE1 1s 0.0234 -0.3137 -0.0451 0.0175 0.1741 0.0098 0.0087 0.0000 0.0099 0.0007 4 FE1 1s -0.0343 0.5027 0.0762 -0.0118 -0.6117 -0.0380 -0.0361 -0.0002 -0.1327 -0.0010 5 FE1 1s -0.0442 -0.2324 -0.0464 0.4812 1.2472 0.0925 0.0852 -0.0007 -0.5613 -0.0088 6 FE1 1s -0.0068 -0.0208 -0.0039 0.0157 0.0349 0.0026 0.0027 -0.0001 -0.0756 -0.0007 7 FE1 2px 0.0000 0.0002 -0.0011 0.0000 0.0001 0.0011 -0.0032 0.0503 0.0001 1.2423 8 FE1 2px -0.0009 0.0019 -0.0112 -0.0004 0.0009 0.0098 -0.0307 0.0300 0.0001 0.7948 9 FE1 2px 0.0071 -0.0005 0.0036 0.0006 -0.0008 -0.0222 0.0441 -0.0095 -0.0001 -0.4201 10 FE1 2px 0.0132 -0.0373 0.2646 0.0026 -0.0125 0.3037 -0.0375 -0.1202 0.0002 0.2408 11 FE1 2px -0.0001 -0.0023 0.0092 0.0038 -0.0206 0.1584 0.1586 -0.0353 0.0001 0.0622 12 FE1 2pz 0.0001 0.0005 0.0000 -0.0034 0.0107 0.0006 0.0007 0.0002 0.0840 0.0179 13 FE1 2pz 0.0010 0.0080 0.0001 -0.0321 0.1017 0.0055 0.0067 0.0001 0.0510 0.0115 14 FE1 2pz -0.0033 0.0116 0.0039 0.0589 -0.1907 -0.0103 -0.0122 -0.0001 -0.0261 -0.0062 15 FE1 2pz 0.0386 -0.2976 -0.0514 -0.0444 0.9112 0.0494 0.0541 0.0003 0.2240 0.0051 16 FE1 2pz 0.0195 0.0527 0.0121 -0.0817 -0.2863 -0.0205 -0.0195 0.0003 0.2055 0.0023 17 FE1 3d0 0.0015 -0.0032 -0.0006 0.0039 0.0214 0.0012 0.0014 0.0000 0.0004 0.0001 18 FE1 3d0 -0.0061 0.0033 0.0011 -0.0393 -0.0915 -0.0046 -0.0053 0.0000 -0.0230 -0.0002 19 FE1 3d0 -0.0164 0.1303 0.0238 -0.1035 -0.4349 -0.0287 -0.0312 0.0000 -0.0335 -0.0015 20 FE1 3d1+ 0.0034 -0.0030 0.0232 0.0002 0.0005 0.0042 -0.0095 -0.0033 0.0000 -0.0011 21 FE1 3d1+ -0.0157 0.0167 -0.1261 -0.0004 -0.0052 -0.0208 0.0861 0.0246 0.0000 0.0122 22 FE1 3d1+ -0.0120 0.0180 -0.0960 -0.0036 0.0451 -0.3073 -0.4300 0.0551 0.0000 -0.0925 23 FE1 3d2+ 0.0010 0.0016 -0.0134 0.0001 -0.0002 -0.0055 0.0061 0.0004 0.0000 0.0010 24 FE1 3d2+ 0.0009 -0.0100 0.0760 -0.0006 0.0025 0.0271 -0.0583 -0.0067 0.0000 -0.0086 25 FE1 3d2+ -0.0141 -0.0040 0.0241 0.0062 -0.0138 -0.0896 0.3408 -0.0200 0.0001 0.0590 26 FE1 4f0 0.1176 0.6908 0.0985 0.1484 0.0241 0.0028 0.0092 0.0000 0.0018 0.0000 27 FE1 4f1+ 0.8573 -0.0648 0.4803 -0.0013 0.0056 0.0272 0.0033 -0.0018 0.0000 -0.0002 28 FE1 4f2+ 0.4836 0.1218 -0.8583 0.0026 -0.0071 -0.0195 -0.0294 0.0014 0.0000 0.0002 29 FE1 4f3+ -0.1266 0.6694 0.0929 0.0753 -0.0545 -0.0031 -0.0023 0.0000 0.0002 0.0000 30 FE2 1s 0.0032 0.0333 0.0046 0.0095 0.0168 0.0014 0.0011 0.0000 -0.0031 0.0000 31 FE2 1s 0.0158 0.1706 0.0234 0.0608 0.0881 0.0071 0.0059 0.0000 0.0269 0.0000 32 FE2 1s -0.0214 -0.2508 -0.0345 -0.1310 -0.1342 -0.0100 -0.0087 -0.0001 -0.0526 0.0000 33 FE2 1s 0.0486 0.3515 0.0468 0.4676 0.4258 0.0288 0.0250 0.0001 0.0956 0.0017 34 FE2 1s 0.0392 0.1695 0.0376 -0.5482 -1.2183 -0.0908 -0.0825 0.0008 0.6486 0.0073 35 FE2 1s 0.0059 0.0047 0.0016 -0.0094 -0.0376 -0.0035 -0.0028 0.0001 0.0544 0.0010 36 FE2 2px -0.0012 0.0004 -0.0027 0.0000 0.0000 0.0021 -0.0021 1.2426 -0.0015 -0.0514 37 FE2 2px -0.0116 0.0039 -0.0263 -0.0002 -0.0002 0.0215 -0.0204 0.7958 -0.0009 -0.0350 38 FE2 2px 0.0165 -0.0056 0.0377 0.0004 -0.0004 -0.0274 0.0368 -0.4207 0.0005 0.0249 39 FE2 2px 0.0192 0.0019 0.0059 -0.0049 0.0228 -0.0974 -0.2818 0.2313 -0.0003 -0.1388 40 FE2 2px -0.0077 -0.0007 0.0119 -0.0010 0.0157 -0.2155 -0.0706 0.0594 -0.0001 -0.0401 41 FE2 2pz 0.0001 0.0001 0.0000 0.0100 0.0037 0.0001 0.0001 0.0015 1.2414 -0.0014 42 FE2 2pz 0.0009 0.0005 -0.0001 0.0966 0.0359 0.0009 0.0011 0.0009 0.7978 -0.0010 43 FE2 2pz -0.0028 -0.0228 -0.0029 -0.1850 -0.0708 -0.0019 -0.0024 -0.0005 -0.4301 0.0005 44 FE2 2pz 0.0380 0.1919 0.0233 0.7524 0.5528 0.0221 0.0286 0.0005 0.3820 0.0024 45 FE2 2pz 0.0139 0.0470 0.0097 -0.1451 -0.2577 -0.0177 -0.0175 0.0002 0.1795 0.0027 46 FE2 3d0 -0.0025 -0.0144 -0.0019 -0.0165 -0.0156 -0.0005 -0.0009 0.0000 -0.0041 0.0000 47 FE2 3d0 0.0099 0.0321 0.0040 0.0562 0.0860 0.0030 0.0051 0.0000 0.0180 0.0003 48 FE2 3d0 0.0066 0.0982 0.0097 0.2439 0.3655 0.0323 0.0225 0.0003 0.1196 0.0000 49 FE2 3d1+ 0.0001 0.0010 -0.0069 -0.0001 -0.0002 -0.0068 0.0074 0.0013 0.0000 0.0032 50 FE2 3d1+ 0.0145 -0.0078 0.0557 0.0009 0.0004 0.0699 -0.0542 -0.0142 0.0000 -0.0233 51 FE2 3d1+ 0.0027 0.0029 -0.0045 0.0010 0.0338 -0.5294 -0.0807 0.0882 0.0000 -0.0621 52 FE2 3d2+ -0.0011 0.0005 -0.0037 -0.0004 -0.0003 -0.0033 0.0071 0.0010 0.0000 0.0003 53 FE2 3d2+ 0.0098 -0.0042 0.0319 0.0020 0.0011 0.0412 -0.0475 -0.0092 0.0000 -0.0059 54 FE2 3d2+ 0.0017 0.0019 -0.0223 -0.0093 -0.0003 -0.2642 0.2222 0.0575 -0.0002 -0.0247 55 FE2 4f0 0.0035 -0.0925 -0.0142 -0.0296 0.0525 0.0098 0.0012 0.0000 0.0010 0.0000 56 FE2 4f1+ 0.0208 -0.0095 0.0640 0.0038 0.0033 -0.0132 -0.0096 -0.0004 0.0000 -0.0017 57 FE2 4f2+ 0.0226 -0.0116 0.0725 0.0058 0.0036 -0.0222 -0.0001 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0026 0.0870 0.0124 0.0527 -0.0009 -0.0001 0.0000 0.0000 0.0006 0.0000 59 H1 1s -0.0056 -0.0049 -0.0086 -0.0047 0.0012 -0.0259 0.0406 0.0152 0.0035 0.0138 60 H1 1s -0.0388 -0.0694 -0.0633 -0.1471 0.0650 -0.0074 0.0224 0.0331 -0.0111 0.0305 61 H23 1s 0.0072 -0.0125 0.0062 -0.0083 0.0057 0.0252 -0.0396 -0.0152 0.0070 -0.0140 62 H23 1s 0.0324 -0.1603 0.0270 -0.2962 0.1352 0.0210 -0.0064 -0.0332 -0.0221 -0.0300 63 O1 1s -0.0115 -0.1587 -0.2053 -0.0803 0.0306 0.0435 -0.0668 0.0013 -0.0003 0.0011 64 O1 1s -0.0134 -0.3278 -0.3778 -0.1917 0.0798 0.1388 -0.2119 -0.0420 -0.0259 -0.0381 65 O1 2px -0.0166 -0.0392 -0.0587 -0.0347 0.0133 -0.0121 0.0202 0.0180 0.0053 0.0164 66 O1 2px 0.0530 0.2118 0.2319 0.2002 -0.0811 0.0616 -0.1074 -0.0582 0.0054 -0.0534 67 O1 2px 0.0232 0.0730 -0.0085 0.1480 -0.0622 0.1254 -0.2091 -0.0464 0.0201 -0.0430 68 O1 2pz -0.0114 0.0159 0.0261 0.0012 -0.0023 0.0107 0.0067 0.0009 0.0043 -0.0009 69 O1 2pz 0.0288 -0.0405 -0.1034 0.0296 0.0766 -0.0569 -0.0331 0.0259 0.0051 -0.0279 70 O1 2pz -0.0046 0.0537 0.0088 -0.1916 -0.4274 -0.0881 -0.0667 0.0879 0.0314 -0.0944 71 O1 3d0 0.0021 0.0120 -0.0145 0.0180 -0.0086 -0.0098 0.0132 0.0027 0.0048 0.0024 72 O1 3d1+ -0.0050 0.0119 0.0403 -0.0093 -0.0209 -0.0006 -0.0013 0.0026 0.0006 -0.0028 73 O1 3d2+ -0.0026 -0.0261 -0.0342 -0.0147 0.0051 -0.0054 0.0088 0.0048 0.0015 0.0043 74 O23 1s 0.0167 -0.3936 0.1267 -0.1576 0.0595 -0.0357 0.0691 -0.0013 -0.0005 -0.0011 75 O23 1s 0.0251 -0.7941 0.2179 -0.3772 0.1467 -0.1205 0.2202 0.0419 -0.0520 0.0394 76 O23 2px 0.0052 0.0502 -0.0206 0.0346 -0.0145 0.0044 -0.0107 0.0092 -0.0054 0.0085 77 O23 2px -0.0045 -0.2474 0.0308 -0.1997 0.0867 0.0065 0.0082 -0.0362 -0.0053 -0.0331 78 O23 2px 0.0066 -0.0606 -0.0867 -0.1526 0.0693 -0.0775 0.1341 -0.0560 -0.0200 -0.0510 79 O23 2py -0.0232 0.0866 -0.0326 0.0590 -0.0261 -0.0196 0.0262 0.0154 -0.0093 0.0143 80 O23 2py 0.0684 -0.4398 0.1292 -0.3422 0.1534 0.0857 -0.1084 -0.0463 -0.0091 -0.0422 81 O23 2py 0.0127 -0.1221 0.0009 -0.2600 0.1283 0.2019 -0.2974 -0.0215 -0.0347 -0.0189 82 O23 2pz 0.0090 0.0419 -0.0181 0.0021 -0.0024 -0.0104 -0.0066 -0.0009 0.0086 0.0011 83 O23 2pz -0.0103 -0.1217 0.0795 0.0616 0.1393 0.0663 0.0441 -0.0260 0.0102 0.0282 84 O23 2pz 0.0027 0.1066 0.0268 -0.3660 -0.8703 -0.0039 -0.0194 -0.0878 0.0635 0.0961 85 O23 3d2- -0.0033 -0.0541 0.0062 -0.0255 0.0104 0.0044 -0.0045 -0.0064 0.0026 -0.0059 86 O23 3d1- 0.0062 -0.0344 0.0309 0.0146 0.0370 -0.0019 -0.0013 -0.0012 -0.0010 0.0012 87 O23 3d0 -0.0018 0.0177 0.0190 0.0357 -0.0156 0.0079 -0.0149 -0.0026 0.0095 -0.0026 88 O23 3d1+ -0.0055 -0.0189 0.0120 0.0092 0.0207 0.0083 0.0061 0.0073 -0.0006 -0.0079 89 O23 3d2+ -0.0109 0.0352 -0.0317 0.0144 -0.0060 -0.0059 0.0080 -0.0016 -0.0015 -0.0015 90 N12 1s 0.0156 -0.0966 -0.0242 0.3941 -1.1846 0.1250 0.7689 -0.0025 -0.0014 -0.0036 91 N12 2px 0.0025 -0.0049 -0.0086 0.0244 -0.0584 -0.0013 0.0240 0.0021 0.0008 0.0028 92 N12 2px 0.0006 0.0213 -0.0177 -0.0409 0.0236 0.0856 0.0397 -0.0124 0.0104 -0.0246 93 N12 2py -0.0013 -0.0098 -0.0078 0.0424 -0.1033 0.0157 0.0650 -0.0008 0.0014 0.0058 94 N12 2py -0.0029 0.0322 0.0239 -0.0691 0.0585 -0.0587 0.0046 0.0041 0.0181 0.0171 95 N12 2pz 0.0027 0.0013 -0.0053 0.0309 -0.0810 0.0138 0.0457 0.0005 0.0016 0.0045 96 N12 2pz -0.0023 0.0075 0.0300 -0.0091 0.0280 0.0267 0.0395 -0.0110 -0.0037 0.0169 97 N3 1s -0.0015 -0.0426 0.0278 0.1807 -0.4975 -0.2193 -0.8815 0.0025 -0.0007 0.0032 98 N3 2px -0.0020 0.0040 -0.0092 -0.0134 0.0244 0.0112 0.0360 0.0004 -0.0008 0.0062 99 N3 2px 0.0016 -0.0200 0.0052 0.0415 -0.0320 -0.0107 0.0179 -0.0027 -0.0104 0.0021 100 N3 2pz -0.0017 -0.0026 0.0080 0.0223 -0.0559 -0.0295 -0.0904 -0.0005 0.0008 -0.0044 101 N3 2pz 0.0029 0.0113 -0.0308 -0.0032 0.0185 -0.0242 -0.0350 0.0110 -0.0018 -0.0165 102 N45 1s -0.0014 -0.1724 -0.0108 1.1018 0.4365 -0.8336 0.2080 -0.0035 0.0187 -0.0022 103 N45 2px -0.0005 -0.0122 -0.0003 0.0589 0.0175 -0.0263 0.0105 0.0029 -0.0058 0.0019 104 N45 2px -0.0043 0.0277 -0.0080 -0.0547 0.0212 -0.0685 -0.0554 -0.0258 -0.0082 -0.0105 105 N45 2py -0.0012 -0.0205 -0.0047 0.1031 0.0326 -0.0755 0.0131 0.0056 -0.0100 -0.0012 106 N45 2py 0.0035 0.0451 -0.0017 -0.1051 0.0169 0.0390 0.0542 0.0173 -0.0144 0.0023 107 N45 2pz -0.0001 0.0115 0.0028 -0.0764 -0.0275 0.0528 -0.0064 -0.0045 0.0062 -0.0001 108 N45 2pz -0.0018 0.0028 0.0019 0.0214 0.0092 0.0489 0.0052 -0.0157 0.0178 0.0120 109 N6 1s -0.0189 -0.0831 -0.0282 0.5602 0.1693 0.8491 -0.1903 0.0035 0.0094 0.0022 110 N6 2px 0.0018 0.0121 0.0009 -0.0594 -0.0136 -0.0781 0.0154 0.0063 0.0058 -0.0001 111 N6 2px -0.0012 -0.0236 -0.0150 0.0533 -0.0142 -0.0168 0.0145 0.0020 0.0082 -0.0027 112 N6 2pz 0.0019 0.0061 -0.0001 -0.0393 -0.0101 -0.0540 0.0055 0.0045 0.0031 0.0002 113 N6 2pz -0.0016 0.0023 -0.0022 0.0127 0.0090 -0.0428 -0.0048 0.0158 0.0089 -0.0123 Orbital 111 112 113 Energy 40.5013 56.1627 56.5437 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3060 -1.6705 2 FE1 1s -0.0269 0.2814 -1.6329 3 FE1 1s 0.0516 -0.1434 0.9754 4 FE1 1s -0.0783 0.0139 -0.8206 5 FE1 1s -0.5743 0.1757 0.4967 6 FE1 1s -0.0443 -0.0082 -0.0191 7 FE1 2px -0.0179 0.0000 0.0000 8 FE1 2px -0.0115 0.0000 0.0000 9 FE1 2px 0.0060 0.0000 0.0000 10 FE1 2px -0.0034 0.0000 0.0000 11 FE1 2px -0.0009 0.0000 -0.0001 12 FE1 2pz 1.2412 -0.0037 0.0112 13 FE1 2pz 0.7974 -0.0058 0.0202 14 FE1 2pz -0.4293 0.0079 -0.0454 15 FE1 2pz 0.3533 0.1206 0.3973 16 FE1 2pz 0.1521 -0.0288 -0.0446 17 FE1 3d0 0.0041 0.0041 0.0088 18 FE1 3d0 -0.0150 -0.0357 -0.0426 19 FE1 3d0 -0.1158 -0.0564 -0.2251 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0013 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0001 0.0000 0.0000 25 FE1 3d2+ -0.0009 0.0000 0.0000 26 FE1 4f0 0.0010 0.0036 -0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0028 30 FE2 1s 0.0011 1.6692 0.3154 31 FE2 1s -0.0019 1.6264 0.3250 32 FE2 1s -0.0029 -0.9636 -0.2172 33 FE2 1s 0.1205 0.7734 0.2821 34 FE2 1s 0.4749 -0.4023 -0.3416 35 FE2 1s 0.0685 0.0149 0.0144 36 FE2 2px 0.0006 0.0000 0.0000 37 FE2 2px 0.0004 0.0000 0.0000 38 FE2 2px -0.0003 0.0000 0.0000 39 FE2 2px 0.0020 0.0000 0.0000 40 FE2 2px 0.0006 0.0000 0.0000 41 FE2 2pz -0.0855 0.0120 0.0007 42 FE2 2pz -0.0579 0.0211 0.0019 43 FE2 2pz 0.0326 -0.0454 -0.0090 44 FE2 2pz 0.1730 0.3287 0.2550 45 FE2 2pz 0.1818 -0.0315 -0.0428 46 FE2 3d0 0.0001 -0.0067 -0.0069 47 FE2 3d0 0.0207 0.0271 0.0484 48 FE2 3d0 0.0173 0.1908 0.1336 49 FE2 3d1+ 0.0000 0.0000 0.0000 50 FE2 3d1+ 0.0003 0.0000 0.0000 51 FE2 3d1+ 0.0009 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0014 0.0032 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0029 0.0001 59 H1 1s -0.0042 -0.0017 0.0012 60 H1 1s 0.0122 -0.0611 0.0418 61 H23 1s -0.0077 -0.0034 0.0023 62 H23 1s 0.0256 -0.1223 0.0836 63 O1 1s 0.0002 -0.0339 0.0232 64 O1 1s 0.0301 -0.1015 0.0694 65 O1 2px -0.0063 -0.0086 0.0059 66 O1 2px -0.0053 0.0900 -0.0615 67 O1 2px -0.0223 0.0929 -0.0634 68 O1 2pz 0.0038 -0.0035 -0.0051 69 O1 2pz 0.0048 0.0449 0.0652 70 O1 2pz 0.0287 -0.1017 -0.1475 71 O1 3d0 -0.0055 0.0020 -0.0014 72 O1 3d1+ 0.0006 -0.0097 -0.0141 73 O1 3d2+ -0.0018 -0.0055 0.0038 74 O23 1s 0.0005 -0.0678 0.0464 75 O23 1s 0.0586 -0.2029 0.1388 76 O23 2px 0.0060 0.0086 -0.0059 77 O23 2px 0.0066 -0.0900 0.0615 78 O23 2px 0.0236 -0.0928 0.0636 79 O23 2py 0.0104 0.0149 -0.0102 80 O23 2py 0.0112 -0.1559 0.1065 81 O23 2py 0.0400 -0.1608 0.1098 82 O23 2pz 0.0075 -0.0070 -0.0102 83 O23 2pz 0.0085 0.0898 0.1303 84 O23 2pz 0.0534 -0.2036 -0.2952 85 O23 3d2- -0.0029 -0.0096 0.0065 86 O23 3d1- -0.0009 0.0168 0.0244 87 O23 3d0 -0.0108 0.0040 -0.0027 88 O23 3d1+ -0.0004 0.0097 0.0141 89 O23 3d2+ 0.0017 0.0055 -0.0038 90 N12 1s -0.0185 -0.0045 -0.0027 91 N12 2px 0.0057 0.0011 -0.0005 92 N12 2px 0.0072 0.0032 -0.0402 93 N12 2py 0.0098 0.0020 -0.0009 94 N12 2py 0.0116 0.0056 -0.0696 95 N12 2pz 0.0060 0.0021 -0.0026 96 N12 2pz 0.0182 -0.0083 -0.0297 97 N3 1s -0.0093 -0.0022 -0.0014 98 N3 2px -0.0058 -0.0011 0.0005 99 N3 2px -0.0069 -0.0032 0.0402 100 N3 2pz 0.0030 0.0011 -0.0013 101 N3 2pz 0.0095 -0.0042 -0.0149 102 N45 1s -0.0011 0.0009 0.0051 103 N45 2px -0.0001 0.0009 -0.0009 104 N45 2px -0.0092 0.0389 0.0114 105 N45 2py 0.0000 0.0015 -0.0015 106 N45 2py -0.0162 0.0674 0.0200 107 N45 2pz 0.0007 -0.0032 0.0010 108 N45 2pz -0.0063 -0.0248 -0.0183 109 N6 1s -0.0006 0.0005 0.0026 110 N6 2px 0.0000 -0.0009 0.0009 111 N6 2px 0.0094 -0.0388 -0.0114 112 N6 2pz 0.0004 -0.0016 0.0005 113 N6 2pz -0.0029 -0.0124 -0.0092 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2616 -2.9766 -1.5358 -0.9139 -0.8375 -0.7866 -0.7711 -0.7366 -0.7158 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0061 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 0.0096 -0.0018 0.0056 -0.0002 0.0003 2 FE1 2py -0.0006 0.7332 -0.0310 0.0392 -0.0110 0.0680 -0.0127 0.0398 -0.0013 0.0020 3 FE1 2py 0.0000 0.3968 -0.0109 0.0168 -0.0103 0.0320 -0.0140 0.0478 -0.0015 -0.0053 4 FE1 2py -0.0043 0.0064 0.0156 -0.0049 0.0449 -0.0866 -0.0354 -0.0083 0.0033 0.0112 5 FE1 2py 0.0000 0.0004 -0.0018 -0.0109 -0.0364 -0.0579 0.1196 -0.2322 0.0064 0.0261 6 FE1 3d2- -0.0001 0.0003 -0.0085 0.0136 0.0060 0.0257 0.0524 -0.0184 -0.0015 -0.5982 7 FE1 3d2- -0.0001 0.0006 -0.0061 0.0025 0.0043 0.0097 0.0480 -0.0296 -0.0006 -0.1817 8 FE1 3d2- 0.0036 -0.0006 -0.0057 0.0304 0.0719 0.0079 -0.0223 -0.0805 0.0037 0.0451 9 FE1 3d1- -0.0001 0.0000 -0.0128 0.0399 -0.0051 0.0307 0.0236 -0.0488 0.0011 -0.1928 10 FE1 3d1- 0.0011 0.0010 -0.0105 0.0180 -0.0049 0.0146 0.0263 -0.0662 0.0016 -0.0569 11 FE1 3d1- -0.0006 0.0001 0.0043 -0.0105 -0.0494 -0.0041 0.1410 -0.2030 0.0022 0.0290 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 -0.0004 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0008 -0.0003 -0.0010 -0.0016 -0.0012 0.0001 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0048 0.0069 -0.0095 -0.0081 -0.0017 0.0004 0.0002 0.0010 16 FE2 2py -0.7495 -0.0010 -0.0339 0.0497 -0.0685 -0.0586 -0.0123 0.0032 0.0014 0.0071 17 FE2 2py -0.3820 -0.0006 -0.0083 0.0115 -0.0471 -0.0179 0.0042 0.0094 0.0007 -0.0061 18 FE2 2py 0.0044 0.0001 0.0328 -0.0684 0.0566 0.1131 0.0751 -0.0545 -0.0120 0.0034 19 FE2 2py 0.0006 0.0000 -0.0010 0.0121 0.2614 0.0443 -0.1143 0.0016 0.0008 0.0332 20 FE2 3d2- -0.0012 0.0001 -0.0141 0.0407 0.0644 -0.0799 0.0116 0.0337 -0.0022 -0.5840 21 FE2 3d2- 0.0000 -0.0001 -0.0110 0.0232 0.0628 -0.0463 0.0011 0.0252 -0.0010 -0.1257 22 FE2 3d2- -0.0045 -0.0008 -0.0015 0.0201 0.0779 -0.0367 0.0392 -0.0868 -0.0028 0.0486 23 FE2 3d1- 0.0032 0.0001 0.0217 -0.0931 -0.0684 0.0462 0.0597 0.0120 -0.0034 0.2777 24 FE2 3d1- 0.0017 0.0005 0.0168 -0.0540 -0.0805 0.0190 0.0506 0.0095 -0.0022 0.0536 25 FE2 3d1- 0.0005 -0.0004 0.0070 -0.0480 -0.1811 0.0051 0.1511 -0.0518 -0.0125 -0.0374 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0002 0.0001 0.0020 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0013 -0.0008 -0.0019 0.0016 0.0012 -0.0001 0.0010 28 FE2 4f1- -0.0005 0.0000 0.0006 -0.0017 0.0005 -0.0007 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0006 0.0001 -0.1613 -0.3177 0.0261 -0.0117 -0.0670 -0.0406 0.0028 -0.0382 30 H23 1s -0.0034 0.0007 -0.0177 -0.1331 -0.1338 0.0113 -0.0480 0.1167 -0.0077 -0.0786 31 O1 2py -0.0006 0.0006 0.0039 -0.0665 0.1328 -0.1110 0.3904 0.2241 0.3346 0.0446 32 O1 2py -0.0010 0.0011 0.0009 -0.0503 0.0975 -0.0927 0.3211 0.1992 0.2843 0.0408 33 O1 2py -0.0007 -0.0003 0.0007 -0.0157 -0.1134 -0.0049 0.0538 0.1745 0.0770 -0.0409 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0015 -0.0001 -0.0001 0.0015 0.0012 0.0034 0.0009 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0010 0.0003 -0.0015 -0.0019 -0.0018 -0.0006 36 O23 1s -0.0039 0.0055 0.6237 -0.0915 -0.0240 -0.0180 -0.0531 0.0056 0.0038 -0.0835 37 O23 1s 0.0095 -0.0068 -0.7405 0.1440 -0.0620 0.0398 0.1274 0.1306 -0.0156 0.1331 38 O23 2px 0.0030 -0.0029 0.0208 0.3971 -0.1308 0.1162 -0.2298 -0.1236 0.6341 0.0113 39 O23 2px 0.0009 -0.0025 0.0027 0.3269 -0.1244 0.1015 -0.1849 -0.0894 0.5309 0.0190 40 O23 2px 0.0000 -0.0002 0.0102 0.0646 -0.0169 0.0131 -0.0413 -0.0533 0.1415 0.0299 41 O23 2py 0.0038 -0.0040 0.0448 0.5597 0.0331 -0.0308 0.3041 0.1457 -0.3738 0.1099 42 O23 2py 0.0004 -0.0020 0.0099 0.4689 -0.0315 -0.0197 0.2525 0.1675 -0.3187 0.1158 43 O23 2py -0.0047 -0.0010 0.0210 0.0846 -0.2268 0.0150 0.0223 0.2414 -0.0952 -0.0313 44 O23 2pz -0.0045 -0.0047 0.0076 -0.0639 -0.0183 0.7532 0.2561 -0.0671 -0.0106 -0.0352 45 O23 2pz -0.0063 -0.0047 0.0090 -0.0417 0.0248 0.6280 0.1682 -0.0191 -0.0062 -0.0229 46 O23 2pz -0.0079 0.0012 0.0024 -0.0196 -0.2005 0.0376 0.2656 -0.1897 -0.0008 -0.0008 47 O23 3d2- 0.0009 -0.0011 -0.0217 -0.0160 0.0005 -0.0009 -0.0015 -0.0004 -0.0041 -0.0025 48 O23 3d1- -0.0015 -0.0017 0.0015 -0.0036 0.0046 0.0016 -0.0051 0.0023 0.0023 -0.0008 49 O23 3d0 0.0007 -0.0008 0.0073 0.0165 -0.0023 -0.0051 0.0029 0.0046 -0.0005 0.0013 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0024 0.0039 0.0014 -0.0008 0.0033 -0.0038 0.0003 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0115 -0.0005 0.0004 0.0022 0.0011 -0.0058 0.0025 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0053 -0.0243 0.0546 -0.1265 0.0033 0.0091 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0164 0.0643 -0.1351 0.3182 -0.0064 -0.0328 54 N12 2px -0.0014 -0.0011 0.0031 -0.0121 -0.0282 0.0589 -0.1280 0.3207 -0.0124 -0.0531 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0281 0.1041 -0.2340 0.5424 -0.0155 -0.0511 56 N12 2py -0.0005 -0.0037 -0.0038 -0.0038 -0.0335 0.1397 -0.2940 0.6798 -0.0163 -0.1008 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0056 -0.0251 0.0921 -0.1972 0.4500 -0.0117 -0.0410 58 N12 2pz 0.0000 -0.0023 -0.0021 0.0006 -0.0075 0.0890 -0.2461 0.5333 -0.0131 -0.0770 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0034 0.0000 -0.0037 0.0013 0.0028 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0096 0.0205 -0.0354 0.0627 -0.0032 -0.0048 61 N45 1s -0.0020 0.0000 -0.0008 0.0157 0.1304 0.0122 -0.0410 -0.0123 0.0018 0.0149 62 N45 2px 0.0012 0.0000 0.0005 -0.0370 -0.3264 -0.0364 0.0992 0.0334 -0.0014 -0.0455 63 N45 2px 0.0034 0.0004 0.0012 -0.0353 -0.3259 -0.0190 0.0782 0.0488 -0.0003 -0.0597 64 N45 2py 0.0019 0.0000 0.0016 -0.0647 -0.5598 -0.0531 0.1705 0.0545 -0.0090 -0.0760 65 N45 2py 0.0053 -0.0002 -0.0044 -0.0702 -0.7168 -0.0801 0.2144 0.0686 -0.0117 -0.1182 66 N45 2pz -0.0019 0.0000 -0.0006 0.0506 0.4597 0.0471 -0.1324 -0.0427 0.0055 0.0615 67 N45 2pz -0.0010 0.0002 -0.0044 0.0645 0.4929 0.0417 -0.2024 -0.0330 0.0132 0.0876 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 0.0050 -0.0009 -0.0016 0.0017 0.0015 69 N6 2py -0.0008 -0.0005 -0.0032 -0.0031 -0.0654 -0.0232 0.0363 -0.0078 -0.0012 -0.0065 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1612 -0.1331 -0.0814 -0.0547 -0.0262 -0.0185 -0.0169 Occ. No. 1.0131 0.9869 0.9939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0011 -0.0009 -0.0020 0.0018 -0.0025 -0.0002 0.0014 0.0004 0.0008 2 FE1 2py 0.0021 0.0082 -0.0068 -0.0143 0.0127 -0.0177 -0.0016 0.0099 0.0031 0.0057 3 FE1 2py -0.0033 -0.0027 0.0019 0.0075 0.0009 -0.0150 0.0035 0.0132 0.0031 -0.0020 4 FE1 2py -0.0246 -0.0022 0.0421 -0.2760 0.0476 0.5119 0.1526 -0.2670 -0.0071 0.1360 5 FE1 2py 0.0242 0.0271 -0.0382 0.2840 -2.2799 -0.3503 -1.1341 -0.3464 0.0633 0.4580 6 FE1 3d2- 0.1778 0.1771 0.5989 0.0137 0.0014 0.0167 0.0161 0.0086 -0.0228 -0.0466 7 FE1 3d2- 0.0619 0.0575 0.1761 0.0144 -0.0108 -0.0232 -0.0136 -0.0095 -0.0160 -0.0295 8 FE1 3d2- 0.0080 0.0391 -0.0003 -0.0872 0.2679 0.4806 0.3245 0.4532 0.0659 0.0033 9 FE1 3d1- -0.5942 -0.5956 0.1920 0.0051 0.0224 0.0227 0.0263 0.0004 0.0198 0.0429 10 FE1 3d1- -0.1904 -0.1881 0.0526 0.0169 -0.0002 -0.0105 0.0015 0.0000 0.0155 0.0301 11 FE1 3d1- 0.0628 0.0304 -0.0900 0.0486 0.3224 -0.2286 0.0466 -0.0851 -0.0685 -0.1201 12 FE1 4f3- 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0001 0.0005 13 FE1 4f2- -0.0001 -0.0001 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0007 0.0016 14 FE1 4f1- 0.0002 0.0001 -0.0002 0.0000 0.0000 0.0003 0.0002 0.0008 -0.0002 -0.0003 15 FE2 2py -0.0008 0.0014 0.0017 -0.0035 -0.0005 -0.0021 -0.0017 0.0036 0.0022 0.0033 16 FE2 2py -0.0057 0.0105 0.0121 -0.0256 -0.0037 -0.0154 -0.0125 0.0266 0.0163 0.0241 17 FE2 2py 0.0037 -0.0033 -0.0032 0.0078 -0.0100 -0.0036 -0.0032 -0.0007 0.0108 0.0175 18 FE2 2py 0.0284 -0.0091 -0.0529 -0.2551 0.2273 0.3906 0.3075 0.0202 -0.1675 -0.3312 19 FE2 2py -0.0243 0.0191 0.0461 1.5483 1.4963 -1.0232 0.0480 1.6653 0.0230 -0.3990 20 FE2 3d2- -0.2743 0.2713 -0.5821 0.0070 -0.0011 0.0457 -0.0312 -0.0224 0.0037 0.0072 21 FE2 3d2- -0.0708 0.0645 -0.1190 0.0110 0.0172 -0.0103 -0.0041 -0.0038 0.0005 -0.0108 22 FE2 3d2- 0.0111 0.0223 0.0085 -0.0910 -0.3004 0.2331 0.0253 0.1415 0.0061 0.2227 23 FE2 3d1- -0.5856 0.5806 0.2754 0.0206 0.0244 -0.0073 -0.0330 -0.0217 -0.0063 -0.0083 24 FE2 3d1- -0.1287 0.1241 0.0493 -0.0242 0.0079 0.0446 -0.0070 -0.0152 0.0016 0.0011 25 FE2 3d1- 0.0671 -0.0377 -0.0947 0.2564 0.1612 -0.1681 0.0513 0.2888 -0.0518 -0.0100 26 FE2 4f3- 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0005 -0.0002 0.0019 -0.0008 27 FE2 4f2- 0.0003 -0.0002 0.0008 0.0004 0.0006 0.0010 -0.0010 -0.0023 -0.0010 -0.0008 28 FE2 4f1- 0.0006 -0.0004 0.0000 0.0000 0.0001 0.0009 -0.0005 0.0016 0.0006 0.0007 29 H23 1s -0.0011 -0.0424 -0.0077 0.0002 0.0089 -0.0584 -0.0727 -0.0235 -0.0233 -0.0396 30 H23 1s -0.0026 -0.0682 -0.0096 -0.2543 0.0221 0.7117 0.5335 -0.2575 0.0443 0.1010 31 O1 2py 0.0117 -0.0653 0.0026 -0.0487 0.0290 0.0705 -0.0309 0.0828 -0.0492 -0.0030 32 O1 2py 0.0079 -0.0663 0.0019 -0.0075 0.0242 0.0972 -0.0317 0.1543 -0.0896 -0.0053 33 O1 2py -0.0057 -0.0440 -0.0052 -0.3158 0.1392 -0.2479 0.1265 -1.0522 0.3579 -0.1051 34 O1 3d2- -0.0006 -0.0010 -0.0003 -0.0014 0.0005 -0.0029 -0.0018 -0.0012 0.0024 0.0004 35 O1 3d1- 0.0007 0.0007 0.0006 -0.0002 -0.0016 0.0012 -0.0040 -0.0006 0.0003 0.0060 36 O23 1s -0.0050 -0.0614 -0.0045 -0.0532 0.0274 -0.0831 -0.0764 0.0301 -0.0027 -0.0046 37 O23 1s 0.0201 0.0840 -0.0095 0.3586 -0.1417 0.0151 0.0761 -0.0359 -0.0281 -0.0131 38 O23 2px -0.0139 0.1031 0.0081 0.0081 -0.0013 -0.1377 -0.0491 -0.0800 -0.0893 0.0013 39 O23 2px -0.0050 0.1080 0.0025 -0.0778 0.0226 -0.1158 -0.0558 -0.1524 -0.1804 0.0103 40 O23 2px 0.0130 0.0347 -0.0005 -0.2967 -0.0245 1.6643 1.1083 0.3630 0.7108 0.1383 41 O23 2py 0.0009 0.0466 0.0204 -0.0952 0.0592 -0.1078 -0.1632 -0.0209 -0.0080 -0.1031 42 O23 2py 0.0083 0.0530 0.0099 -0.1735 0.0896 -0.0421 -0.2035 -0.0734 -0.0157 -0.1810 43 O23 2py 0.0104 -0.0280 -0.0150 -1.0462 0.2416 2.5939 2.3976 -0.8880 0.0129 0.7718 44 O23 2pz 0.0558 0.0019 -0.1793 -0.0655 -0.0877 -0.0184 -0.0153 0.1066 0.0133 -0.0206 45 O23 2pz 0.0513 0.0090 -0.1682 -0.0883 -0.1032 -0.0035 -0.0285 0.1402 0.0290 -0.0290 46 O23 2pz 0.0735 0.0083 -0.1199 -0.0202 -1.0339 -0.0624 -0.4434 -1.0890 0.0363 0.8724 47 O23 3d2- -0.0004 -0.0038 -0.0006 0.0039 -0.0021 0.0021 0.0031 -0.0041 -0.0014 0.0015 48 O23 3d1- -0.0032 -0.0005 0.0049 -0.0004 -0.0029 0.0009 -0.0002 0.0021 0.0028 -0.0014 49 O23 3d0 0.0004 0.0033 0.0022 -0.0069 0.0024 -0.0038 0.0008 0.0039 0.0024 0.0048 50 O23 3d1+ -0.0026 -0.0011 0.0019 0.0000 0.0001 -0.0012 0.0045 0.0020 -0.0060 -0.0028 51 O23 3d2+ -0.0004 0.0012 0.0001 -0.0038 0.0018 -0.0043 -0.0036 0.0023 -0.0022 0.0019 52 N12 1s 0.0089 0.0104 -0.0125 -0.0114 0.0135 -0.0066 0.0036 0.0000 0.0029 0.0095 53 N12 2px -0.0226 -0.0265 0.0393 -0.0025 0.0426 -0.0219 0.0216 -0.0683 0.0929 0.1662 54 N12 2px -0.0406 -0.0537 0.0476 0.0017 0.1326 -0.1727 -0.0104 -0.3076 0.2302 0.5242 55 N12 2py -0.0466 -0.0528 0.0638 0.0210 -0.0073 0.0378 0.0296 -0.0088 -0.0108 -0.0253 56 N12 2py -0.0894 -0.0970 0.1189 -0.0507 0.2001 0.1759 0.1371 -0.0980 -0.0088 -0.0546 57 N12 2pz -0.0412 -0.0457 0.0497 -0.0057 0.0241 0.0428 0.0216 0.0701 -0.0782 -0.1594 58 N12 2pz -0.0761 -0.0733 0.1064 -0.0823 0.1618 0.2147 0.1089 0.1903 -0.2094 -0.4753 59 N3 2py -0.0037 -0.0034 -0.0021 0.0113 -0.0358 0.0310 -0.0054 0.0352 -0.0489 -0.1265 60 N3 2py -0.0092 -0.0019 0.0177 -0.0277 0.0028 0.2215 0.0800 0.1724 -0.1521 -0.3542 61 N45 1s -0.0113 0.0121 0.0180 -0.0258 -0.0059 -0.0046 0.0041 0.0140 0.0071 0.0075 62 N45 2px 0.0286 -0.0316 -0.0502 -0.0471 -0.0479 -0.0806 0.1570 0.0003 0.2585 -0.1579 63 N45 2px 0.0316 -0.0425 -0.0550 -0.1636 -0.0862 -0.2680 0.5179 -0.0192 0.7893 -0.5852 64 N45 2py 0.0544 -0.0578 -0.0867 0.0399 -0.0013 0.0599 0.0710 -0.2512 -0.2252 -0.0103 65 N45 2py 0.0813 -0.0841 -0.1340 -0.1058 -0.0605 0.2038 0.3109 -0.8061 -0.7425 -0.1206 66 N45 2pz -0.0453 0.0474 0.0676 0.0051 -0.0116 -0.1284 0.2210 -0.1101 -0.0662 -0.1123 67 N45 2pz -0.0701 0.0641 0.1156 0.0273 0.0369 -0.2549 0.6532 -0.3393 -0.1710 -0.3662 68 N6 2py 0.0023 -0.0014 0.0003 0.0583 0.0436 0.1142 -0.1002 -0.1555 0.1199 -0.1105 69 N6 2py 0.0123 -0.0045 -0.0181 0.0833 0.0566 0.3978 -0.2840 -0.4630 0.3715 -0.3197 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0055 0.0267 0.0352 0.0712 0.0791 0.1091 0.1434 0.1926 0.2276 0.2483 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0034 0.0010 0.0014 -0.0042 -0.0014 -0.0021 0.0157 -0.0082 -0.0037 0.0018 2 FE1 2py 0.0248 0.0075 0.0098 -0.0302 -0.0105 -0.0154 0.1140 -0.0600 -0.0271 0.0129 3 FE1 2py -0.0139 -0.0002 0.0124 -0.0382 -0.0198 -0.0058 0.0927 -0.0478 -0.0486 0.0236 4 FE1 2py 0.2770 0.0042 -0.4152 0.8150 0.3601 0.2683 -1.4004 0.5200 0.7627 -0.5081 5 FE1 2py 1.6927 0.3765 -0.1022 0.3676 0.6524 -0.7913 0.5201 -0.2197 -0.5751 0.1529 6 FE1 3d2- -0.0133 -0.0106 -0.0321 0.0077 0.0011 -0.0005 0.0326 -0.0282 -0.0288 -0.0904 7 FE1 3d2- -0.0170 -0.0093 -0.0585 0.0087 0.0059 -0.0211 -0.0084 0.0259 -0.0599 -0.1260 8 FE1 3d2- 0.0654 0.0344 0.9678 -0.2915 -0.2655 0.3265 -0.4016 -0.1056 0.5751 2.7194 9 FE1 3d1- 0.0183 0.0073 0.0027 -0.0010 0.0033 -0.0127 0.0451 0.0006 -0.0246 0.0819 10 FE1 3d1- 0.0104 0.0077 0.0312 -0.0166 -0.0036 -0.0128 -0.0454 0.0366 0.0084 0.0979 11 FE1 3d1- -0.2972 -0.0778 -0.7077 0.1509 0.1508 -0.0721 0.0794 0.3731 -0.5826 -1.9090 12 FE1 4f3- 0.0006 -0.0016 -0.0004 0.0003 0.0016 0.0001 0.0006 0.0000 -0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0006 -0.0008 0.0004 -0.0002 0.0000 0.0012 -0.0008 -0.0023 0.0000 14 FE1 4f1- 0.0012 0.0000 -0.0010 -0.0002 -0.0002 0.0001 0.0011 0.0014 -0.0025 0.0006 15 FE2 2py 0.0044 0.0000 0.0056 0.0062 -0.0050 0.0172 0.0057 0.0010 -0.0006 -0.0069 16 FE2 2py 0.0325 0.0000 0.0416 0.0456 -0.0366 0.1269 0.0422 0.0072 -0.0041 -0.0512 17 FE2 2py 0.0271 -0.0015 0.0118 0.0266 -0.0300 0.0739 0.0320 0.0168 -0.0229 -0.0296 18 FE2 2py -0.6990 -0.0171 -0.1523 -0.8598 0.3684 -1.5737 -0.5065 -0.4091 0.5116 0.5603 19 FE2 2py -0.2096 -0.1080 1.4574 -0.1948 -0.3393 0.4168 -0.4507 0.6057 0.0112 0.1962 20 FE2 3d2- -0.0166 -0.0057 0.0192 -0.0095 -0.0333 0.0384 -0.0271 -0.0723 -0.0384 0.0028 21 FE2 3d2- -0.0325 -0.0100 0.0183 -0.0318 -0.0370 0.0056 -0.0522 -0.0408 -0.0509 0.0376 22 FE2 3d2- 0.7274 0.2120 -0.6157 0.6173 0.9922 -0.7568 1.1232 1.9011 0.8456 -0.9105 23 FE2 3d1- -0.0151 0.0001 -0.0139 -0.0131 0.0069 -0.0297 -0.0234 -0.0771 0.0053 0.0150 24 FE2 3d1- -0.0062 -0.0062 0.0300 -0.0045 -0.0438 0.0646 0.0045 -0.0604 -0.0255 -0.0136 25 FE2 3d1- 0.3178 0.1199 -0.2422 0.4921 0.7568 -0.4111 0.4814 1.4033 0.8863 -0.7154 26 FE2 4f3- 0.0004 0.0008 -0.0010 0.0005 0.0012 -0.0001 0.0001 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 -0.0001 0.0003 0.0011 -0.0018 -0.0011 -0.0007 0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0002 0.0007 -0.0007 -0.0015 0.0013 0.0006 0.0018 -0.0023 0.0011 29 H23 1s 0.0082 0.0051 0.0466 0.0345 0.0297 0.0134 0.0039 -0.1615 0.2281 -0.0981 30 H23 1s -0.2064 0.0197 -0.0541 0.0990 0.1302 0.2353 0.0925 -2.1644 3.3517 -0.9734 31 O1 2py 0.0590 0.0548 0.0786 -0.0174 0.0462 0.0307 0.0003 -0.0968 -0.1022 -0.0914 32 O1 2py 0.0856 0.1159 0.1937 -0.0806 0.1201 0.0710 -0.0509 -0.2271 -0.2843 -0.2254 33 O1 2py -1.0294 -0.8653 -1.1593 0.2223 -1.7694 0.3029 0.1808 -0.8076 -0.2153 -0.7386 34 O1 3d2- 0.0000 -0.0033 -0.0013 0.0017 -0.0097 0.0054 0.0080 -0.0103 -0.0054 -0.0083 35 O1 3d1- -0.0024 -0.0038 0.0031 0.0013 -0.0012 0.0062 -0.0062 -0.0014 0.0003 0.0072 36 O23 1s 0.0612 0.0137 0.0522 0.0135 -0.0019 0.0385 0.0657 -0.0785 0.0297 -0.0430 37 O23 1s -0.1495 -0.0243 -0.2693 -0.0621 0.1659 -0.4792 -0.7358 0.6502 -0.3934 0.3059 38 O23 2px -0.0799 0.0921 -0.0390 -0.0515 0.1220 0.0315 -0.0293 -0.0043 0.2544 0.0513 39 O23 2px -0.1432 0.2317 -0.1382 -0.1264 0.4011 0.1011 -0.0529 -0.0579 0.7981 0.1256 40 O23 2px 0.7179 -0.9180 0.4215 1.3671 -1.0596 -1.4599 0.1507 0.0767 2.0807 0.3626 41 O23 2py 0.0495 -0.0360 0.1032 0.0704 0.0193 -0.0701 -0.0374 -0.1818 0.2743 -0.0809 42 O23 2py 0.0860 -0.0815 0.1836 0.2153 0.0650 -0.2010 -0.1686 -0.5081 0.8966 -0.2183 43 O23 2py -1.6179 0.3272 -1.7806 -1.0104 0.2886 1.4476 0.4610 -1.8041 2.5682 -0.9798 44 O23 2pz -0.1155 -0.0265 0.1260 -0.0472 -0.0734 0.0859 -0.0206 0.1547 0.0654 -0.1410 45 O23 2pz -0.1611 -0.0451 0.3058 -0.1705 -0.2218 0.1791 -0.0570 0.3607 0.1620 -0.3357 46 O23 2pz 2.2180 0.3620 -3.1492 3.5613 2.2773 0.0720 0.6888 0.5894 -0.4062 -2.1789 47 O23 3d2- -0.0045 0.0025 -0.0022 -0.0017 0.0037 0.0077 0.0026 -0.0122 0.0196 -0.0063 48 O23 3d1- -0.0060 0.0029 0.0050 -0.0110 -0.0049 -0.0074 0.0042 0.0040 0.0012 0.0005 49 O23 3d0 0.0067 0.0018 0.0000 0.0001 -0.0004 0.0034 0.0129 0.0155 0.0002 0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0000 -0.0094 0.0004 -0.0110 0.0098 0.0040 0.0006 -0.0076 51 O23 3d2+ 0.0005 0.0054 -0.0006 -0.0075 0.0025 0.0123 0.0070 -0.0062 -0.0200 -0.0065 52 N12 1s 0.0212 0.0066 0.0044 -0.0015 0.0095 -0.0273 0.0859 -0.0360 -0.0069 0.0124 53 N12 2px 0.0100 -0.2311 0.0621 -0.1272 0.1669 0.0055 -0.0271 0.0042 0.0090 -0.0964 54 N12 2px -0.0037 -0.7331 -0.0710 -0.4211 0.7366 -0.0148 -0.4701 0.3091 -0.1112 -1.4183 55 N12 2py -0.2557 0.1063 0.0743 0.2285 0.0140 -0.0281 0.0373 0.0187 0.0001 0.0031 56 N12 2py -0.7799 0.3330 0.1173 0.9870 0.0666 -0.0275 -0.4745 0.3817 0.0202 -0.1234 57 N12 2pz 0.1075 -0.0157 -0.1455 -0.1415 -0.1388 0.0928 -0.0229 -0.0112 0.1088 0.0544 58 N12 2pz 0.2862 -0.0600 -0.2526 -0.6570 -0.7126 0.5815 -0.8794 0.1153 0.6489 0.8115 59 N3 2py -0.0696 -0.1769 -0.0043 0.0500 0.1294 0.0934 0.0426 -0.0030 -0.0204 0.0841 60 N3 2py -0.1888 -0.5431 0.1527 0.1588 0.4668 0.4737 0.1681 -0.1111 0.0514 1.1680 61 N45 1s 0.0140 -0.0002 0.0493 0.0243 -0.0196 0.0746 0.0010 0.0241 0.0153 -0.0124 62 N45 2px 0.0133 0.0802 -0.0193 -0.0243 0.1115 0.0303 -0.0755 -0.0949 -0.0264 0.0236 63 N45 2px -0.2134 0.2709 0.0042 -0.4079 0.2685 -0.0145 -0.7311 -1.1261 -0.4513 0.5287 64 N45 2py 0.0443 -0.0299 0.0730 -0.0086 -0.0417 -0.0699 0.0176 0.0158 0.0038 0.0189 65 N45 2py -0.0041 -0.1368 0.1832 -0.2668 -0.1026 -0.7564 -0.0364 -0.0106 -0.0418 0.2617 66 N45 2pz 0.0895 0.0137 0.1987 -0.0085 -0.0050 0.0000 -0.0381 0.0171 -0.0811 0.0223 67 N45 2pz 0.2945 -0.0084 1.2722 -0.1054 -0.5248 0.7380 -0.3084 -0.3480 -0.4775 0.2645 68 N6 2py 0.0181 0.0571 0.0379 -0.0697 0.0410 0.0205 0.0679 0.0828 0.0035 -0.0163 69 N6 2py 0.1735 0.2725 0.0352 -0.1737 0.3754 -0.0215 0.5945 0.9428 0.3043 -0.3424 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2723 0.3498 0.7170 0.7845 0.8551 0.9914 1.1004 1.1981 1.2174 1.2319 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0016 -0.0182 0.0050 -0.0165 0.0099 0.0019 0.0027 0.0046 0.0054 0.0002 2 FE1 2py 0.0116 -0.1336 0.0376 -0.1234 0.0743 0.0144 0.0203 0.0346 0.0412 0.0017 3 FE1 2py -0.0035 -0.1371 -0.0176 0.0726 -0.0259 -0.0099 -0.0083 -0.0156 -0.0334 -0.0019 4 FE1 2py 0.8883 2.2609 0.3455 -0.2761 -0.1495 0.1693 0.1312 -0.3842 0.1220 0.0116 5 FE1 2py -0.3187 1.2149 -0.3805 0.5149 -0.3154 -0.2221 -0.0426 0.3926 -0.2061 -0.0170 6 FE1 3d2- -0.0426 0.0125 -0.0531 0.0092 -0.0778 -0.4543 0.2123 -0.1305 0.0871 0.0118 7 FE1 3d2- -0.0370 0.0177 0.1205 -0.1682 0.2321 0.9673 -0.4816 0.2479 -0.1761 -0.0241 8 FE1 3d2- 0.9939 -0.7588 0.2231 0.1991 -0.3994 -1.2116 0.5805 0.1292 -0.2040 -0.0417 9 FE1 3d1- -0.0346 0.0130 -0.0348 0.1987 0.0427 0.2789 -0.0489 -0.2450 0.1523 0.0263 10 FE1 3d1- -0.0191 0.0508 0.1186 -0.5859 0.0207 -0.5504 0.0742 0.5003 -0.3463 -0.0568 11 FE1 3d1- -0.1533 -2.2760 -0.4503 0.7746 -0.2073 0.7188 -0.2040 -0.0400 0.2724 0.0556 12 FE1 4f3- 0.0002 -0.0002 -0.0003 0.0003 -0.0003 0.0002 0.0001 -0.0001 0.0002 0.0001 13 FE1 4f2- 0.0017 -0.0038 -0.0009 0.0009 -0.0014 -0.0015 -0.0009 0.0004 -0.0023 -0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 0.0026 0.0012 0.0003 0.0014 0.0016 -0.0011 -0.0001 15 FE2 2py 0.0138 0.0133 -0.0191 -0.0047 0.0068 0.0063 0.0034 0.0062 0.0041 -0.0003 16 FE2 2py 0.1023 0.0993 -0.1447 -0.0360 0.0520 0.0483 0.0261 0.0480 0.0315 -0.0020 17 FE2 2py 0.0617 0.0693 0.0962 0.0245 -0.0382 -0.0272 -0.0463 -0.0535 -0.0188 0.0020 18 FE2 2py -0.6693 -2.1002 -0.4002 0.1986 0.0812 -0.1102 0.5556 -0.0669 0.0858 0.0141 19 FE2 2py -1.0299 -0.7931 0.6630 -0.1078 -0.3467 -0.1377 -0.2674 0.0516 -0.3030 -0.0110 20 FE2 3d2- -0.0421 0.0195 0.0231 -0.1433 -0.4115 0.2023 0.2496 0.0854 0.0412 0.0048 21 FE2 3d2- -0.0111 -0.0156 -0.1994 0.2783 1.0224 -0.4647 -0.6127 -0.2293 -0.0879 -0.0112 22 FE2 3d2- 1.2161 0.0174 0.1075 -0.1086 -1.5280 0.3489 0.2065 0.3944 0.6310 0.0562 23 FE2 3d1- 0.0298 -0.0191 -0.1953 -0.1352 -0.2491 -0.0614 -0.3864 -0.1546 0.1067 0.0100 24 FE2 3d1- 0.0323 0.0563 0.6442 0.3600 0.5056 0.1136 0.9560 0.3933 -0.2845 -0.0286 25 FE2 3d1- -1.2824 -1.8875 -0.9851 -0.2487 -0.6776 0.2443 -0.2072 0.0515 0.6526 0.0631 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0000 -0.0002 0.0002 -0.0002 0.0001 0.0007 -0.0047 27 FE2 4f2- -0.0036 -0.0019 -0.0015 0.0006 0.0018 0.0014 0.0034 0.0017 0.0030 0.0004 28 FE2 4f1- 0.0021 0.0024 0.0019 0.0015 -0.0002 0.0015 -0.0032 -0.0023 0.0016 0.0004 29 H23 1s 0.0194 -0.0062 -0.1361 -0.2541 0.0968 -0.0624 -0.5486 1.1910 -0.4697 -0.0391 30 H23 1s 1.0394 -0.4228 0.1731 0.3467 0.3205 0.4585 1.5415 -2.5344 1.1798 0.1034 31 O1 2py 0.0212 -0.0052 -0.0859 -0.1700 -0.0794 -0.1012 0.0412 0.0158 -0.0434 0.0611 32 O1 2py -0.0044 -0.0078 0.0826 0.1758 0.0440 0.0920 -0.0858 -0.0471 -0.0062 -0.0931 33 O1 2py -0.1045 -0.0349 -0.1982 -0.1537 0.9566 0.4491 -0.1325 -0.2972 0.1091 0.2024 34 O1 3d2- 0.0110 -0.0061 -0.0137 -0.0322 -0.0470 -0.0398 0.0019 0.0014 0.0104 0.0032 35 O1 3d1- 0.0027 0.0089 -0.0217 0.0048 -0.0275 0.0477 -0.0139 0.0010 0.0045 0.0179 36 O23 1s 0.1106 -0.0557 -0.0207 -0.0248 0.0065 -0.0331 -0.2280 0.1152 -0.0903 -0.0091 37 O23 1s -1.7723 0.7036 -0.2505 -0.3447 0.2001 0.0449 -0.0648 0.3095 -0.1650 -0.0052 38 O23 2px 0.0078 -0.0065 0.1199 0.2076 0.0961 0.1350 -0.0196 0.1024 -0.0829 0.1269 39 O23 2px 0.0154 0.0396 -0.0131 -0.0666 -0.0626 -0.0254 0.4183 -0.0783 0.2169 -0.1704 40 O23 2px 1.7364 -0.6767 0.2047 0.1502 -0.7957 -0.2251 0.8407 -0.6074 0.4288 0.3704 41 O23 2py 0.0650 -0.0444 0.0370 0.0238 -0.0026 0.0295 0.0607 0.1866 -0.1569 -0.0654 42 O23 2py 0.0181 0.0274 0.1383 0.2288 -0.0157 0.1398 0.5395 -0.2003 0.2680 0.1138 43 O23 2py 2.7782 -1.0064 -0.0270 -0.0322 0.5603 0.5188 1.1956 -1.6863 1.0396 -0.0963 44 O23 2pz 0.1076 0.2482 -0.0895 0.0587 0.0433 -0.1519 -0.1208 -0.1700 0.0418 0.0095 45 O23 2pz 0.3079 0.8160 -0.0800 0.0220 -0.0493 -0.0252 -0.3342 -0.2768 0.2245 0.0234 46 O23 2pz 0.3986 1.0522 -0.8048 0.2409 -0.7473 0.9618 -0.1417 0.2584 0.3957 0.0472 47 O23 3d2- -0.0058 0.0035 -0.0338 -0.0678 -0.0173 -0.0428 -0.0923 0.1640 -0.0462 -0.0095 48 O23 3d1- -0.0028 -0.0071 0.0243 -0.0189 -0.0166 0.0521 0.0682 0.0965 -0.0443 -0.0231 49 O23 3d0 0.0131 -0.0066 0.0084 0.0214 0.0482 0.0359 -0.0066 -0.0866 0.0385 0.0022 50 O23 3d1+ -0.0044 -0.0144 0.0390 -0.0164 0.0219 -0.0247 0.0553 0.0551 -0.0346 0.0255 51 O23 3d2+ 0.0159 -0.0075 0.0039 0.0022 -0.0434 -0.0205 0.0552 -0.0927 0.0378 -0.0015 52 N12 1s -0.0407 0.0856 0.0419 -0.1370 0.0644 0.0184 -0.0028 -0.0309 0.0198 0.0018 53 N12 2px -0.0480 0.0291 -0.1441 0.4483 -0.2024 0.0780 -0.0912 0.2565 0.1090 -0.2910 54 N12 2px -0.1130 -0.0394 0.1231 -0.4834 0.2287 0.3872 -0.1053 -0.2544 0.0546 0.1767 55 N12 2py -0.0192 0.0668 -0.1728 0.5373 -0.2976 -0.0486 -0.0370 0.2764 -0.2107 0.1347 56 N12 2py 0.4768 -0.1372 0.4384 -1.1538 0.3805 0.2334 -0.0292 -0.1823 0.1583 -0.0794 57 N12 2pz -0.0929 0.1010 -0.2079 0.4986 -0.2018 -0.1938 0.0164 0.1258 -0.2648 -0.0126 58 N12 2pz 0.3269 0.5782 0.4271 -0.9681 0.4019 -0.0316 0.0458 -0.1820 0.1168 -0.0104 59 N3 2py 0.0308 0.0156 0.0385 -0.1170 0.0283 -0.0843 0.0537 -0.0790 -0.1533 -0.1384 60 N3 2py 0.3366 -0.0124 0.1152 -0.1623 -0.0054 -0.2228 0.0812 0.1227 0.0013 0.0536 61 N45 1s -0.0835 -0.0516 -0.1423 -0.0282 0.0483 0.0215 0.0286 0.0026 0.0170 -0.0001 62 N45 2px -0.0612 0.0217 0.4767 0.1159 -0.0716 -0.1800 -0.2565 0.2962 0.5886 0.9798 63 N45 2px -0.0259 0.1771 -0.4979 -0.0066 0.5583 -0.0498 0.1157 -0.3892 -0.5413 -0.7642 64 N45 2py -0.0602 -0.0452 0.5614 0.1152 -0.2102 -0.2227 -0.3285 0.0169 0.0300 -0.5155 65 N45 2py 0.4934 -0.1154 -1.2354 -0.1615 0.4135 0.0143 0.0716 -0.1445 0.1637 0.4024 66 N45 2pz 0.1461 0.0323 -0.5373 -0.0348 0.2269 0.0345 0.3345 0.4687 0.5835 0.0664 67 N45 2pz 0.0724 0.5955 1.1173 0.1632 -0.1191 -0.1339 -0.1625 -0.2662 -0.7423 -0.0774 68 N6 2py 0.0171 -0.0311 -0.1292 -0.0408 -0.0422 0.0466 0.0469 -0.2123 -0.5957 0.5247 69 N6 2py 0.2581 -0.1872 -0.1854 -0.0744 -0.2761 0.0503 -0.0583 0.2386 0.6242 -0.3850 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2579 1.2658 1.2818 1.2950 1.3089 1.3214 1.3327 1.4193 1.4582 2.2019 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0001 -0.0003 -0.0067 -0.0010 0.0003 0.0060 0.0049 -0.0379 0.0023 -0.0417 2 FE1 2py -0.0006 -0.0023 -0.0514 -0.0077 0.0025 0.0463 0.0370 -0.2914 0.0170 -0.3312 3 FE1 2py 0.0063 0.0022 0.0495 0.0185 -0.0036 -0.0618 -0.0116 0.2533 0.0377 0.4122 4 FE1 2py -0.0166 -0.0043 -0.0427 -0.0328 -0.0101 0.2632 -0.1497 -0.4690 -1.1736 -1.0069 5 FE1 2py -0.0114 0.0271 -0.0156 -0.3336 0.0982 -0.2462 -0.1890 -0.0856 0.1449 -0.2923 6 FE1 3d2- -0.1187 -0.0078 -0.2416 -0.0286 0.0124 -0.0506 0.0602 -0.0165 -0.0431 -0.0239 7 FE1 3d2- 0.2538 0.0178 0.6003 0.1106 -0.0413 0.0911 -0.1339 0.2508 0.2131 0.1171 8 FE1 3d2- 0.0795 -0.0733 -0.9736 0.4833 -0.1951 0.3975 0.3582 -0.3629 0.2954 0.1726 9 FE1 3d1- -0.2576 -0.0039 -0.1996 -0.1794 0.0720 0.1114 0.0679 -0.0597 0.0177 -0.0515 10 FE1 3d1- 0.5513 0.0093 0.4709 0.4534 -0.1729 -0.3658 -0.1314 0.4560 0.1090 0.2488 11 FE1 3d1- -0.3538 0.0364 0.3482 -0.6393 0.2987 -0.1080 0.1450 -0.0613 0.6901 0.3269 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 -0.0015 0.0002 0.0007 0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 -0.0002 0.0032 -0.0005 0.0005 0.0047 -0.0013 0.0111 0.0100 0.0111 14 FE1 4f1- 0.0005 0.0000 0.0000 0.0004 -0.0004 -0.0044 -0.0024 0.0126 -0.0015 0.0117 15 FE2 2py -0.0014 0.0001 -0.0076 0.0023 -0.0008 0.0071 0.0088 -0.0465 0.0037 0.1223 16 FE2 2py -0.0107 0.0006 -0.0591 0.0183 -0.0066 0.0550 0.0684 -0.3633 0.0295 0.9859 17 FE2 2py 0.0189 0.0001 0.0483 -0.0262 0.0093 -0.0739 -0.0684 0.3544 -0.0838 -1.2454 18 FE2 2py 0.0226 -0.0129 0.0950 0.1059 -0.0364 0.2602 0.1058 -0.5229 1.2625 1.3012 19 FE2 2py -0.3819 0.0038 -0.1869 0.1333 -0.0350 -0.1289 0.1300 -0.1858 -0.1119 0.3925 20 FE2 3d2- -0.0416 0.0009 -0.0279 -0.0420 0.0243 -0.0433 0.0502 -0.0111 0.0344 0.0563 21 FE2 3d2- 0.1477 -0.0020 0.0937 0.0943 -0.0639 0.0864 -0.1959 0.2161 -0.2279 -0.1401 22 FE2 3d2- -0.1504 -0.0049 0.0461 -0.6387 0.3047 0.3794 0.2951 -0.4108 -0.2709 -0.4951 23 FE2 3d1- 0.0053 0.0025 0.0516 -0.0056 0.0014 -0.0622 -0.0227 0.0402 0.0004 -0.0170 24 FE2 3d1- -0.0440 -0.0081 -0.1504 0.0642 -0.0215 0.2685 0.1179 -0.3874 0.1939 0.0465 25 FE2 3d1- -0.0934 0.0105 0.4303 -0.3263 0.1561 0.1418 0.0609 -0.0139 0.6794 0.3621 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0002 0.0006 0.0002 0.0001 0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0005 0.0001 -0.0023 0.0007 0.0000 -0.0058 0.0034 -0.0124 0.0137 0.0116 28 FE2 4f1- -0.0035 0.0001 0.0003 -0.0007 0.0004 -0.0045 -0.0010 0.0150 -0.0010 -0.0015 29 H23 1s -0.5238 0.0034 -0.8088 -0.4318 0.1912 0.0757 0.3993 -0.4170 0.0389 -0.1924 30 H23 1s 0.9270 -0.0191 1.6112 1.0042 -0.4904 0.5299 -0.8952 -1.2691 0.0763 -0.3488 31 O1 2py 0.0021 -0.5954 0.0535 -0.0693 -0.0859 0.7519 -0.0590 0.1575 0.0041 -0.0067 32 O1 2py 0.0047 0.8018 -0.0414 0.0641 0.1170 -1.1976 0.0933 -0.1511 -0.0144 0.0198 33 O1 2py 0.0690 -0.5481 0.4174 0.2242 0.0049 0.2239 -0.4079 0.5632 -0.0216 0.0010 34 O1 3d2- 0.0157 0.0114 0.0045 0.0193 0.0040 -0.0742 0.0007 0.0058 -0.0054 -0.0777 35 O1 3d1- -0.0027 0.0032 0.0097 -0.0135 -0.0055 0.0048 -0.0007 0.0021 -0.0226 -0.3413 36 O23 1s 0.0397 0.0132 0.0638 0.0157 -0.0022 -0.2037 -0.0130 0.1192 0.0165 0.1622 37 O23 1s -0.3163 0.0155 -0.2307 -0.1408 0.0469 -0.0987 -0.0173 0.3351 0.0268 0.5361 38 O23 2px -0.1972 -0.9718 -0.1308 -0.1974 -0.0684 -0.8049 0.0951 0.4808 -0.0457 0.1436 39 O23 2px 0.0305 1.2779 -0.1186 0.1613 0.0916 1.4889 -0.0352 -1.2289 0.1113 -0.3572 40 O23 2px 0.2693 -0.9870 0.1007 0.2273 0.1704 0.0882 0.0702 -0.6563 0.0314 -0.1707 41 O23 2py -0.2878 0.5586 -0.2720 -0.1982 0.1819 0.2208 -0.0083 1.1767 -0.0709 0.2323 42 O23 2py 0.0011 -0.7556 -0.0893 0.0681 -0.1533 0.0410 0.1845 -2.4754 0.1680 -0.5737 43 O23 2py 0.5979 0.5094 0.9430 0.6018 -0.4298 0.6588 -0.5428 0.0588 -0.0209 -0.3065 44 O23 2pz -0.1902 -0.0029 -0.0200 0.1574 -0.0368 -0.0035 0.2307 0.1105 1.3916 0.0342 45 O23 2pz 0.0818 0.0004 -0.2605 -0.4856 0.1313 0.0393 -0.4309 -0.1994 -2.7269 -0.5340 46 O23 2pz -0.4826 0.0543 1.0170 -0.2747 0.2431 -0.0531 0.4701 0.1877 0.7981 -1.1591 47 O23 3d2- -0.0304 -0.0096 -0.0794 -0.0264 0.0015 -0.0063 0.0469 -0.1085 0.0049 0.0761 48 O23 3d1- 0.0543 -0.0010 0.0701 0.0358 -0.0018 -0.0082 -0.0064 0.0284 0.1737 -0.5322 49 O23 3d0 0.0641 -0.0013 0.1025 0.0546 -0.0263 0.0268 -0.0581 0.0956 -0.0037 0.3543 50 O23 3d1+ 0.0374 0.0035 0.0303 0.0246 -0.0276 -0.0102 0.0034 0.0142 0.1246 0.0628 51 O23 3d2+ 0.0340 -0.0155 0.0541 0.0238 -0.0265 -0.0836 -0.0210 0.0693 -0.0099 -0.1461 52 N12 1s -0.0081 -0.0002 -0.0013 0.0165 -0.0043 -0.0170 0.0096 0.0211 -0.0113 0.0023 53 N12 2px 0.1701 -0.2173 -0.3238 0.9283 0.6002 0.0949 -0.1092 0.0572 -0.0478 -0.0192 54 N12 2px -0.0696 0.2321 0.5847 -0.7691 -0.4294 -0.2776 0.0043 0.0556 -0.1665 0.0100 55 N12 2py 0.1234 0.1118 -0.0951 -0.2427 -0.6393 0.0025 -0.7591 -0.0771 0.1552 0.0125 56 N12 2py 0.0616 -0.1127 0.3024 0.4399 0.4283 -0.0918 0.7197 0.2749 -0.1971 0.0008 57 N12 2pz 0.1306 0.0288 0.7092 -0.3736 0.3263 0.0698 0.7203 -0.0206 -0.0631 0.0033 58 N12 2pz 0.1111 -0.0398 -0.5295 0.6182 -0.3973 0.1298 -0.6467 0.0856 -0.2830 -0.0925 59 N3 2py -0.0951 -0.0725 0.1578 -0.3341 0.6467 -0.0770 -0.5546 -0.1090 0.1363 0.0229 60 N3 2py 0.0943 0.0630 -0.2987 0.4312 -0.5516 0.1909 0.5613 0.1081 0.0310 -0.0085 61 N45 1s 0.0164 0.0005 0.0086 -0.0027 -0.0002 -0.0181 -0.0085 0.0202 0.0065 -0.0012 62 N45 2px 0.0781 0.0657 0.0769 -0.0348 0.2985 0.0855 -0.0765 0.0107 0.0348 0.0453 63 N45 2px 0.0674 0.0089 -0.0526 0.2381 -0.3718 -0.2764 -0.0054 0.1257 0.1557 0.1391 64 N45 2py -0.7561 -0.0193 0.3904 0.2171 -0.2488 0.0734 -0.0739 -0.0896 -0.1056 0.0615 65 N45 2py 0.8380 -0.0233 -0.2995 -0.2413 0.2347 -0.1553 -0.0203 0.2644 0.1135 -0.0766 66 N45 2pz -0.6364 0.0248 0.5013 0.1605 -0.0649 -0.0705 -0.1675 0.0324 -0.0457 -0.0646 67 N45 2pz 0.4095 -0.0182 -0.6628 -0.0258 0.0091 -0.1137 0.1830 -0.0846 -0.2863 -0.0442 68 N6 2py -0.3647 0.0464 0.0738 0.3562 0.0446 -0.0167 -0.0321 -0.0613 -0.0798 -0.0072 69 N6 2py 0.2959 -0.0050 -0.0608 -0.5186 0.0432 0.1452 0.0552 0.0329 -0.0827 -0.1615 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2385 2.2435 2.2768 2.3163 2.4471 2.5649 2.6792 2.7142 3.0696 4.9476 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0023 -0.0095 0.0009 0.0817 0.0426 -0.0997 0.0338 -0.0654 -0.0199 0.0013 2 FE1 2py 0.0177 -0.0752 0.0075 0.6518 0.3417 -0.8040 0.2752 -0.5314 -0.1649 0.0115 3 FE1 2py -0.0197 0.0851 -0.0085 -0.7939 -0.4497 1.0444 -0.3039 0.6161 0.1304 -0.0166 4 FE1 2py -0.0147 0.0390 -0.0109 0.5812 0.9505 -1.1023 -0.0261 0.2673 0.6972 -0.0071 5 FE1 2py -0.0030 0.0096 -0.0011 0.1866 0.2079 -0.2884 0.0650 0.0612 0.0949 0.0115 6 FE1 3d2- -0.0050 0.0117 0.0022 0.0943 -0.0001 0.0223 -0.0462 0.0737 0.0302 -0.0005 7 FE1 3d2- 0.0212 -0.0570 -0.0040 -0.2371 -0.0491 -0.0561 0.1521 -0.3391 -0.2055 0.0057 8 FE1 3d2- 0.0382 -0.1175 -0.0059 -0.3760 -0.0259 0.2865 -0.0037 0.1334 -0.2410 0.0005 9 FE1 3d1- 0.0136 -0.0425 -0.0013 -0.0127 0.0447 -0.0467 -0.0777 0.0793 0.1121 0.0016 10 FE1 3d1- -0.0238 0.0728 0.0053 0.0211 -0.1897 0.0926 0.2349 -0.4341 -0.5160 0.0075 11 FE1 3d1- 0.0525 -0.1732 0.0105 -0.0217 -0.4269 0.5667 -0.1271 -0.0755 -0.2255 -0.0060 12 FE1 4f3- -0.0046 -0.0016 0.0051 -0.0001 0.0001 0.0002 -0.0001 -0.0002 -0.0004 0.0001 13 FE1 4f2- 0.0029 -0.0090 0.0000 -0.0130 -0.0070 0.0040 0.0126 -0.0309 -0.0517 0.0105 14 FE1 4f1- 0.0011 -0.0037 0.0003 0.0020 -0.0087 0.0016 0.0040 -0.0178 -0.0360 0.0123 15 FE2 2py -0.0013 0.0026 0.0028 0.0243 -0.0724 -0.0455 -0.0330 -0.0068 -0.0131 0.0001 16 FE2 2py -0.0106 0.0212 0.0227 0.1972 -0.5902 -0.3739 -0.2732 -0.0556 -0.1110 0.0014 17 FE2 2py 0.0151 -0.0330 -0.0290 -0.2427 0.7875 0.4618 0.2755 0.0881 0.0720 -0.0023 18 FE2 2py -0.0564 0.1796 0.0251 -0.1556 -1.1359 0.2030 0.5996 0.1145 0.6842 -0.0040 19 FE2 2py -0.0194 0.0625 0.0062 -0.0592 -0.2727 0.0039 0.1273 0.0981 0.1154 0.0008 20 FE2 3d2- -0.0068 0.0187 0.0007 0.0226 0.0526 0.0468 0.0716 -0.0028 0.0225 0.0016 21 FE2 3d2- 0.0268 -0.0793 -0.0013 -0.0354 -0.1344 -0.2029 -0.3338 -0.0366 -0.1751 -0.0053 22 FE2 3d2- 0.0582 -0.1842 -0.0079 -0.0666 0.1035 0.1453 -0.0227 0.0933 -0.2489 -0.0145 23 FE2 3d1- -0.0106 0.0311 -0.0002 0.0325 0.0406 -0.0450 -0.1053 0.0278 -0.0954 0.0011 24 FE2 3d1- 0.0158 -0.0408 -0.0005 -0.1422 -0.0991 0.2592 0.4905 0.0124 0.4667 -0.0075 25 FE2 3d1- -0.0552 0.1807 0.0090 -0.0868 -0.6587 -0.0252 0.1859 0.1256 0.2275 -0.0082 26 FE2 4f3- -0.0060 -0.0019 -0.0047 0.0003 0.0000 -0.0004 0.0001 0.0001 0.0002 -0.0145 27 FE2 4f2- -0.0040 0.0126 0.0000 -0.0006 0.0025 0.0171 0.0406 0.0038 0.0581 -0.5350 28 FE2 4f1- 0.0016 -0.0055 0.0001 0.0081 0.0058 -0.0137 -0.0209 -0.0074 -0.0410 -0.8445 29 H23 1s 0.0107 -0.0219 -0.0059 -0.1944 0.0476 0.0332 0.5996 1.0572 -0.7003 -0.0100 30 H23 1s 0.1430 -0.4545 -0.0154 -0.4482 0.1741 0.7711 -0.4313 -0.3257 -0.1944 -0.0601 31 O1 2py 0.0082 0.0102 -0.0017 -0.0395 -0.0338 -0.0655 0.0288 0.0130 0.0831 -0.0102 32 O1 2py 0.0116 -0.0431 0.0052 0.1033 0.0931 0.2092 -0.1077 -0.0651 -0.2876 0.0217 33 O1 2py -0.1408 0.0585 0.0065 0.0038 0.0301 0.1315 -0.1519 -0.1876 -0.0333 -0.0050 34 O1 3d2- 0.7179 -0.3409 -0.0504 -0.3531 -0.1971 -0.3624 0.1280 0.0524 0.2739 -0.0056 35 O1 3d1- 0.0576 -0.0291 0.5870 0.3110 -0.6414 0.2003 0.0867 -0.0303 -0.0034 -0.0051 36 O23 1s -0.4049 1.2976 0.0063 0.4255 -0.1324 -0.7099 0.7586 0.6631 2.4889 0.0070 37 O23 1s -0.6197 1.9813 0.0222 0.9604 -0.3800 -1.7801 1.3637 0.9849 4.4234 0.0258 38 O23 2px 0.0240 -0.0265 0.0045 0.1630 -0.0230 -0.1052 -0.0928 -0.1839 -0.1432 0.0197 39 O23 2px -0.0019 0.0321 -0.0085 -0.3977 0.0537 0.1688 0.4284 0.7475 0.5302 -0.0517 40 O23 2px -0.1079 -0.3364 0.0051 -0.2422 0.0654 0.3565 -0.1498 -0.0530 -0.2681 -0.0175 41 O23 2py 0.0015 -0.0455 0.0095 0.2033 -0.1050 -0.3142 -0.1042 -0.2935 -0.0841 0.0144 42 O23 2py 0.0142 -0.0265 -0.0229 -0.4847 0.2709 0.7113 0.5304 1.1676 0.3479 -0.0474 43 O23 2py 0.2041 -0.2634 -0.0224 -0.3941 0.1993 0.8802 -0.5755 -0.4734 -0.5432 -0.0410 44 O23 2pz 0.0021 -0.0061 0.0011 -0.0231 -0.0533 0.0964 0.2406 -0.1450 -0.0161 0.0200 45 O23 2pz 0.0059 -0.0253 -0.0092 0.2294 0.4733 -0.5032 -0.8564 0.4911 0.0580 -0.0429 46 O23 2pz 0.0334 -0.1069 -0.0077 0.4592 0.5514 -0.3663 -0.0326 -0.0972 -0.0344 0.0078 47 O23 3d2- -0.3503 -0.8223 0.0516 0.0949 0.1216 0.2988 -0.3811 -0.5775 0.9284 -0.0024 48 O23 3d1- -0.0254 -0.0757 -0.5694 0.4118 -0.2615 -0.2646 -0.9553 0.5781 0.0445 -0.0078 49 O23 3d0 0.1764 -0.6058 0.0240 0.7046 0.3196 0.2302 0.4922 0.8360 -0.0634 0.0062 50 O23 3d1+ 0.0653 0.0485 0.9863 -0.1698 0.6121 -0.3870 -0.6534 0.3671 0.0292 0.0012 51 O23 3d2+ -0.8765 -0.5130 0.0689 -0.4901 -0.3065 -0.5962 0.3705 0.3934 -0.2179 -0.0049 52 N12 1s 0.0003 -0.0010 0.0000 -0.0009 0.0004 -0.0016 0.0025 -0.0051 -0.0112 -0.0103 53 N12 2px -0.0103 -0.0063 0.0311 0.0102 0.0306 -0.0430 0.0207 -0.0347 -0.0282 -0.0004 54 N12 2px 0.0239 0.0388 -0.0535 0.1649 -0.0516 -0.0522 0.0061 -0.0441 0.0819 -0.0023 55 N12 2py 0.0116 -0.0158 -0.0175 0.0334 0.0257 -0.0634 0.0441 -0.0640 -0.0388 -0.0010 56 N12 2py -0.0278 0.0236 0.0315 -0.0887 -0.0465 0.0751 0.0264 -0.0762 -0.1109 0.0018 57 N12 2pz 0.0090 -0.0305 0.0007 0.0400 0.0336 -0.0478 0.0318 -0.0506 -0.0393 -0.0021 58 N12 2pz -0.0339 0.1135 -0.0060 -0.0820 0.1288 -0.2194 0.0468 0.0252 0.1329 0.0035 59 N3 2py -0.0048 -0.0081 0.0191 0.0062 -0.0140 0.0057 0.0044 -0.0018 0.0053 -0.0002 60 N3 2py 0.0248 -0.0044 -0.0385 -0.1833 0.0230 0.0824 0.0071 -0.0004 -0.1273 0.0028 61 N45 1s 0.0007 -0.0023 0.0002 0.0020 -0.0016 -0.0025 -0.0039 -0.0003 -0.0104 -0.0107 62 N45 2px -0.0147 -0.0066 -0.0265 0.0035 -0.0531 -0.0164 -0.0252 0.0015 -0.0236 0.0022 63 N45 2px 0.0263 0.0600 0.0534 0.0711 0.0530 -0.0770 -0.0015 -0.0371 0.0808 0.0010 64 N45 2py 0.0134 -0.0131 0.0184 0.0339 -0.0574 -0.0510 -0.0485 0.0020 -0.0303 -0.0001 65 N45 2py -0.0305 0.0124 -0.0323 -0.0529 0.0250 -0.0027 -0.1094 0.0002 -0.1063 -0.0001 66 N45 2pz -0.0078 0.0262 -0.0023 -0.0340 0.0492 0.0317 0.0386 -0.0027 0.0321 0.0042 67 N45 2pz 0.0309 -0.1022 -0.0012 0.0634 0.2569 0.0352 -0.0683 -0.0313 -0.1258 -0.0052 68 N6 2py -0.0068 -0.0093 -0.0159 0.0140 0.0159 -0.0108 -0.0022 -0.0002 0.0053 -0.0020 69 N6 2py 0.0348 -0.0227 0.0255 -0.0876 -0.0297 0.0643 -0.0543 0.0316 -0.1238 -0.0010 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9496 4.9985 5.2092 5.2216 5.2793 5.5809 5.6583 40.1082 40.4531 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0033 0.0000 -0.0001 0.0013 0.0009 0.0031 0.0503 1.2425 2 FE1 2py 0.0004 0.0298 -0.0001 -0.0001 0.0122 0.0087 0.0304 0.0300 0.7949 3 FE1 2py -0.0006 -0.0446 0.0001 -0.0064 -0.0045 -0.0208 -0.0437 -0.0095 -0.4201 4 FE1 2py 0.0027 0.0517 0.0005 -0.0086 -0.2650 0.3048 0.0458 -0.1202 0.2408 5 FE1 2py 0.0042 -0.0060 -0.0038 0.0002 -0.0074 0.1659 -0.1551 -0.0354 0.0622 6 FE1 3d2- -0.0001 -0.0017 0.0000 0.0015 -0.0134 0.0052 0.0064 -0.0004 -0.0010 7 FE1 3d2- 0.0003 0.0211 -0.0007 -0.0021 0.0763 -0.0247 -0.0591 0.0067 0.0086 8 FE1 3d2- -0.0040 -0.0311 0.0046 -0.0110 0.0236 0.0726 0.3427 0.0201 -0.0590 9 FE1 3d1- 0.0001 -0.0033 0.0000 -0.0028 -0.0233 0.0041 0.0095 -0.0033 -0.0011 10 FE1 3d1- -0.0005 0.0379 -0.0002 0.0126 0.1267 -0.0188 -0.0862 0.0246 0.0122 11 FE1 3d1- 0.0017 -0.0345 -0.0018 0.0071 0.0977 -0.3231 0.4236 0.0551 -0.0925 12 FE1 4f3- 0.0082 0.0003 1.0000 0.0100 0.0018 0.0009 -0.0042 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0701 -0.0037 0.5106 -0.8554 0.0204 -0.0277 -0.0013 -0.0002 14 FE1 4f1- -0.0002 0.0736 0.0094 -0.8592 -0.5050 0.0274 -0.0023 -0.0018 -0.0002 15 FE2 2py 0.0000 0.0009 0.0000 0.0012 0.0028 0.0021 0.0022 1.2426 -0.0514 16 FE2 2py -0.0001 0.0088 0.0002 0.0113 0.0264 0.0206 0.0215 0.7958 -0.0350 17 FE2 2py 0.0002 0.0055 -0.0004 -0.0161 -0.0379 -0.0259 -0.0384 -0.4207 0.0249 18 FE2 2py -0.0014 -0.2962 0.0027 -0.0184 -0.0078 -0.1132 0.2798 0.2313 -0.1389 19 FE2 2py -0.0035 -0.0137 0.0037 0.0107 -0.0140 -0.2111 0.0663 0.0595 -0.0402 20 FE2 3d2- 0.0001 -0.0127 -0.0001 -0.0010 -0.0036 0.0035 0.0075 -0.0010 -0.0003 21 FE2 3d2- -0.0002 0.0755 0.0002 0.0092 0.0317 -0.0419 -0.0503 0.0092 0.0060 22 FE2 3d2- 0.0046 0.0338 -0.0039 0.0005 -0.0186 0.2628 0.2360 -0.0574 0.0245 23 FE2 3d1- 0.0001 0.0229 -0.0001 -0.0004 0.0070 -0.0069 -0.0078 0.0013 0.0032 24 FE2 3d1- -0.0005 -0.1262 0.0008 -0.0129 -0.0564 0.0697 0.0577 -0.0142 -0.0234 25 FE2 3d1- 0.0019 -0.1167 -0.0018 -0.0041 0.0053 -0.5291 0.0654 0.0882 -0.0623 26 FE2 4f3- -0.9999 0.0017 0.0083 0.0002 0.0002 0.0027 0.0009 0.0000 0.0000 27 FE2 4f2- 0.0093 0.8393 -0.0006 0.0207 0.0733 0.0234 0.0007 0.0003 0.0013 28 FE2 4f1- 0.0114 -0.5299 0.0005 -0.0191 -0.0646 -0.0081 0.0109 -0.0004 -0.0017 29 H23 1s 0.0005 -0.0106 0.0004 -0.0097 -0.0136 0.0430 0.0719 -0.0263 -0.0241 30 H23 1s -0.0016 -0.0753 -0.0004 -0.0657 -0.0903 0.0162 0.0303 -0.0573 -0.0526 31 O1 2py -0.0100 0.0003 0.0100 -0.0094 0.0007 0.0077 0.0132 0.0002 0.0002 32 O1 2py 0.0194 0.0209 -0.0199 0.0217 0.0225 -0.0212 -0.0359 -0.0048 -0.0043 33 O1 2py -0.0142 0.0382 0.0129 -0.0028 0.0425 -0.0944 -0.1575 -0.0218 -0.0200 34 O1 3d2- -0.0040 -0.0135 0.0041 -0.0060 -0.0143 0.0019 0.0026 0.0027 0.0025 35 O1 3d1- -0.0036 -0.0043 -0.0036 0.0045 0.0030 0.0051 -0.0028 0.0040 -0.0043 36 O23 1s 0.0003 -0.2868 0.0019 -0.0148 -0.3137 -0.0643 -0.1206 -0.0022 -0.0020 37 O23 1s 0.0010 -0.5166 0.0036 -0.0147 -0.5687 -0.2109 -0.3830 0.0727 0.0667 38 O23 2px -0.0180 0.0403 0.0165 0.0221 0.0450 -0.0175 -0.0286 0.0154 0.0141 39 O23 2px 0.0353 -0.1702 -0.0315 -0.0625 -0.1920 0.0746 0.1215 -0.0463 -0.0424 40 O23 2px -0.0243 -0.0182 0.0224 -0.0182 -0.0186 0.1812 0.3169 -0.0212 -0.0197 41 O23 2py 0.0102 0.0706 -0.0102 0.0189 0.0793 -0.0152 -0.0233 0.0270 0.0248 42 O23 2py -0.0198 -0.2540 0.0207 -0.0639 -0.2876 0.0870 0.1389 -0.0896 -0.0822 43 O23 2py 0.0117 0.0496 -0.0137 -0.0366 0.0520 0.1273 0.2326 -0.0805 -0.0739 44 O23 2pz 0.0000 -0.0516 -0.0003 -0.0196 0.0408 -0.0191 0.0110 -0.0016 0.0017 45 O23 2pz 0.0001 0.2117 0.0010 0.0439 -0.1663 0.1074 -0.0616 -0.0450 0.0485 46 O23 2pz 0.0130 0.0144 -0.0124 -0.0130 0.0034 0.1103 -0.0602 -0.1523 0.1644 47 O23 3d2- 0.0042 -0.0489 -0.0037 -0.0059 -0.0523 0.0094 0.0144 -0.0058 -0.0053 48 O23 3d1- 0.0044 0.0719 0.0032 0.0075 -0.0553 0.0027 -0.0019 0.0059 -0.0064 49 O23 3d0 0.0000 -0.0254 0.0002 0.0043 -0.0278 0.0151 0.0246 -0.0046 -0.0042 50 O23 3d1+ -0.0064 0.0466 -0.0059 -0.0010 -0.0354 -0.0041 0.0023 -0.0012 0.0013 51 O23 3d2+ 0.0075 0.0125 -0.0067 -0.0037 0.0137 -0.0034 -0.0052 0.0064 0.0059 52 N12 1s -0.0001 -0.0160 -0.0065 -0.0123 0.0445 0.3849 -1.4516 -0.0043 -0.0057 53 N12 2px 0.0002 0.0017 0.0047 0.0022 0.0076 0.0241 -0.0712 -0.0008 0.0056 54 N12 2px 0.0020 0.0111 -0.0175 -0.0004 -0.0204 -0.0587 -0.0031 0.0041 0.0169 55 N12 2py -0.0001 -0.0008 -0.0031 0.0003 0.0166 0.0309 -0.1101 0.0012 0.0092 56 N12 2py -0.0005 0.0230 0.0096 -0.0007 -0.0011 0.0170 -0.0393 -0.0077 -0.0053 57 N12 2pz 0.0004 0.0016 -0.0006 -0.0041 0.0116 0.0350 -0.0872 0.0009 0.0077 58 N12 2pz -0.0023 0.0157 0.0038 0.0064 -0.0564 0.0440 -0.0618 -0.0190 0.0288 59 N3 2py 0.0001 -0.0019 0.0029 -0.0019 0.0020 -0.0055 0.0067 0.0013 -0.0003 60 N3 2py -0.0005 0.0024 -0.0090 0.0003 0.0162 0.0596 -0.0171 -0.0074 -0.0173 61 N45 1s -0.0041 0.0342 -0.0001 -0.0209 -0.0282 -1.4493 -0.3942 -0.0061 -0.0038 62 N45 2px -0.0052 0.0064 -0.0001 -0.0007 0.0017 -0.0741 -0.0149 0.0056 -0.0012 63 N45 2px 0.0163 -0.0220 0.0001 -0.0018 0.0064 0.0254 -0.0534 0.0172 0.0027 64 N45 2py 0.0030 0.0166 0.0001 -0.0012 0.0005 -0.1091 -0.0279 0.0093 0.0005 65 N45 2py -0.0100 -0.0080 0.0006 0.0016 0.0193 -0.0535 -0.0077 -0.0059 -0.0072 66 N45 2pz 0.0004 -0.0100 -0.0003 0.0022 -0.0015 0.0932 0.0137 -0.0077 -0.0003 67 N45 2pz -0.0033 0.0608 0.0021 0.0009 -0.0047 0.0767 -0.0070 -0.0273 0.0212 68 N6 2py -0.0030 0.0025 0.0000 0.0000 -0.0012 0.0087 -0.0012 -0.0002 0.0013 69 N6 2py 0.0109 0.0160 -0.0016 0.0025 0.0042 -0.0459 0.0429 -0.0179 -0.0060 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1136 2.3486 0.4611 0.9216 1.8342 3.6671 0.0627 0.0314 0.0628 0.0313 2px 2.0964 2.2044 0.0000 0.0000 1.5413 3.6355 0.6075 0.3514 0.5721 1.1802 2pz 2.2669 2.4583 0.0000 0.0000 1.6538 3.2840 1.2646 1.5739 1.1591 0.5889 3d0 1.9600 1.0535 0.0000 0.0000 0.0018 0.0035 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1119 1.2399 0.0000 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0393 1.1099 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0973 2.1868 0.0000 0.0000 1.9118 3.2576 1.8320 -0.0153 1.7484 -0.0177 3d2- 1.0280 1.1095 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1237 1.2294 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8376 14.9408 0.4611 0.9216 6.9479 13.8578 3.7667 1.9414 3.5425 1.7826 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18376406 0.00000000 -1.82305084 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.18263023 0.00000000 -1.82305084 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.32579796 0.00000000 0.94362680 -214.30340130 0.00000000 -453.85520063 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.27966896 0.00000000 0.94362680 -30.26562972 0.00000000 2.94259773 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.75350301 0.00000000 1.41544021 119.78709799 0.00000000 -239.54060100 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.61815297 0.00000000 1.41544021 -16.59709411 0.00000000 33.21524707 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.54288400 0.00164074 -0.00006830 -0.00196089 -0.00941702 0.66264368 0.00006597 0.00181688 -0.00061577 0.54160648 -0.00049587 -0.00221194 0.00210499 -0.11392134 0.54169164 -0.11330607 -0.00133590 -0.00013524 -0.00028857 0.00052798 0.54277251 symmetry species 2 0.54278941 0.00017603 0.54138218 -0.00013098 -0.11361894 0.54146708 0.11318108 0.00011464 -0.00014185 0.54283132 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0006 -0.0002 0.0031 0.0066 0.0033 0.0067 0.0001 0.0001 0.0005 0.0003 2px 0.0007 0.0005 0.0000 0.0000 0.0053 0.0132 0.0023 -0.0005 0.0054 0.0110 2pz -0.0008 -0.0011 0.0000 0.0000 0.0161 0.0338 0.0033 0.0061 0.0100 0.0054 3d0 0.0057 0.6519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3d1+ 0.4131 0.6165 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.4213 0.6310 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0005 0.0008 0.0000 0.0000 0.0070 0.0119 0.0060 0.0001 0.0158 0.0002 3d2- 0.4217 0.6318 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1- 0.4148 0.6176 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 1.6776 3.1488 0.0031 0.0066 0.0320 0.0661 0.0117 0.0057 0.0316 0.0170 Total electronic charge= 5.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.82 0.00 - Input processing : 0.71 0.00 - Create GUGA tables : 0.01 0.00 - Create determinant tables : 0.10 0.00 2) Wave function optimization : 49183.54 1.00 - transformation section : 48100.64 0.98 . AO=>MO integral transformation : 15805.76 0.32 . Fock-matrix generation : 17607.18 0.36 - CI optimization : 661.53 0.01 . construct Hdiag : 1.54 0.00 . construct Hsel : 258.05 0.01 . Davidson diagonalization : 351.72 0.01 .. sigma vector generation : 307.53 0.01 .. HCSCE : 1.61 0.00 .. page_in/page_out : 22.09 0.00 . density matrix generation : 42.69 0.00 - orbital optimization : 421.12 0.01 3) Output section : 3.76 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 3.76 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 49188.12 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 101.00 39735.61 103.00 40522.45 15 JOBIPH 837.66 220.00 4597.09 954.00 27388.10 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 2824.59 8305.00 193869.84 418.00 9757.69 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 389547.0099723792.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 398219.0099965079.07 1496.00 77962.97 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Sat Dec 28 16:04:25 CET 2002 /rc= 16 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe52.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe52/molcas/Fe52.OneInt Making symbolic link JOBIPH /work1/yannick/Fe52/molcas/Fe52.JobIph Making symbolic link JOBMIX /work1/yannick/Fe52/molcas/Fe52.JobMix Making symbolic link PT2ORB /work1/yannick/Fe52/molcas/Fe52.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe52/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe52/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe52/molcas/Fe52.ComFile Making symbolic link ORDINT /work1/yannick/Fe52/molcas/Fe52.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe52/molcas/Fe52.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe52/molcas/Fe52.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe52/molcas/Fe52.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe52/molcas/Fe52.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe52/molcas/Fe52.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe52/molcas/Fe52.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe52/molcas/Fe52.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe52/molcas/Fe52.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe52/molcas/Fe52.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe52/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe52/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe52/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe52/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe52/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe52/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe52/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe52/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe52/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe52/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe52/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe52/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe52/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe52/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe52/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe52/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe52/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe52/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe52/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe52/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe52/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe52/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe52/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe52/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe52/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe52/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe52/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe52/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe52/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe52/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe52/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe52/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe52/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe52/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe52/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe52/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe52/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe52/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe52/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe52/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe52/molcas/Fe52.molcas_info Existing file returncode --- Start Module: caspt2 at Sat Dec 28 16:04:27 CET 2002 Input File: yannick.temp_interpret.5565 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 16:04:27 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 12:08:34 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 2.5 State symmetry 1 Number of configuration state fnc. 2490 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33527545 Approximate needs (provisional guess only): Needed for POLY3: 760680 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8396 -4.5245 -3.2662 -3.2617 -2.9761 -2.9744 -1.5553 -1.5384 -0.9727 -0.9160 1 FE1 1s -0.0005 0.4296 -0.0006 0.0000 0.0003 -0.0013 0.0183 0.0026 -0.0299 -0.0017 2 FE1 1s -0.0009 0.7562 -0.0007 0.0000 0.0004 -0.0035 0.0383 0.0054 -0.0633 -0.0035 3 FE1 1s -0.0008 0.5144 -0.0025 -0.0002 0.0005 0.0024 0.0271 0.0039 -0.0500 -0.0027 4 FE1 1s 0.0028 0.0318 0.0081 -0.0011 0.0004 -0.0097 -0.0614 -0.0088 0.0505 -0.0028 5 FE1 1s -0.0069 -0.0227 0.0364 0.0042 -0.0008 0.0085 0.0103 0.0124 -0.0662 0.0008 6 FE1 1s 0.0000 0.0003 0.0042 0.0003 -0.0003 -0.0017 0.0040 0.0015 0.0062 0.0012 7 FE1 2px 0.0000 0.0002 0.0000 -0.0001 -0.1108 0.0019 0.0006 -0.0044 -0.0004 0.0055 8 FE1 2px 0.0000 0.0010 0.0001 -0.0007 -0.7332 0.0127 0.0045 -0.0306 -0.0028 0.0391 9 FE1 2px 0.0001 0.0003 0.0000 0.0001 -0.3966 0.0075 0.0016 -0.0108 -0.0012 0.0168 10 FE1 2px -0.0003 -0.0006 0.0000 -0.0043 -0.0061 0.0003 -0.0018 0.0150 0.0020 -0.0038 11 FE1 2px -0.0005 0.0008 0.0000 -0.0009 0.0000 -0.0004 0.0017 -0.0039 -0.0014 -0.0056 12 FE1 2pz 0.0000 -0.0004 -0.0008 0.0000 -0.0020 -0.1099 -0.0050 -0.0007 0.0072 0.0003 13 FE1 2pz -0.0002 -0.0025 -0.0054 -0.0002 -0.0134 -0.7279 -0.0346 -0.0048 0.0508 0.0023 14 FE1 2pz -0.0001 -0.0006 -0.0032 0.0000 -0.0068 -0.4014 -0.0143 -0.0018 0.0214 0.0005 15 FE1 2pz -0.0009 -0.0083 -0.0133 0.0000 -0.0004 -0.0004 0.0135 0.0009 -0.0025 0.0037 16 FE1 2pz 0.0008 0.0040 -0.0112 -0.0009 0.0006 0.0019 -0.0069 -0.0039 0.0184 0.0007 17 FE1 3d0 0.0022 0.0370 0.0009 -0.0001 0.0047 -0.0163 0.0057 0.0126 0.0118 -0.0275 18 FE1 3d0 0.0010 0.0197 0.0039 0.0001 0.0022 -0.0077 0.0033 0.0053 0.0054 -0.0106 19 FE1 3d0 0.0019 0.0072 -0.0013 -0.0006 0.0006 -0.0096 0.0028 -0.0012 0.0096 -0.0018 20 FE1 3d1+ -0.0001 -0.0024 -0.0001 0.0000 -0.0005 0.0013 0.0014 -0.0134 -0.0023 0.0412 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0009 -0.0012 0.0009 0.0014 -0.0102 -0.0013 0.0178 22 FE1 3d1+ 0.0010 0.0011 -0.0005 0.0010 -0.0001 -0.0007 -0.0015 0.0024 -0.0007 -0.0092 23 FE1 3d2+ 0.0001 0.0001 0.0000 0.0001 0.0003 -0.0002 -0.0012 0.0084 0.0014 -0.0137 24 FE1 3d2+ -0.0002 -0.0001 0.0001 0.0000 0.0004 -0.0002 -0.0005 0.0063 0.0000 -0.0034 25 FE1 3d2+ 0.0013 -0.0006 -0.0009 -0.0028 -0.0007 0.0006 -0.0023 0.0032 0.0037 -0.0246 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0004 -0.0026 -0.0004 -0.0001 -0.0003 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0046 0.0005 -0.0001 0.0007 0.0001 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0008 0.0000 0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0002 0.0000 30 FE2 1s 0.4364 0.0004 0.0016 0.0001 0.0000 -0.0007 0.0218 0.0032 -0.0529 -0.0034 31 FE2 1s 0.7794 0.0005 0.0024 0.0002 0.0000 -0.0003 0.0472 0.0069 -0.1156 -0.0072 32 FE2 1s 0.5039 0.0012 0.0045 -0.0001 0.0001 -0.0046 0.0336 0.0049 -0.0946 -0.0071 33 FE2 1s 0.0071 -0.0045 -0.0095 0.0004 -0.0005 0.0137 -0.1084 -0.0160 0.2175 0.0176 34 FE2 1s 0.0026 0.0144 -0.0393 -0.0035 0.0010 -0.0081 0.0084 -0.0098 -0.0017 -0.0035 35 FE2 1s 0.0007 0.0001 -0.0038 -0.0005 0.0002 0.0008 -0.0017 -0.0010 0.0085 -0.0003 36 FE2 2px 0.0000 0.0000 0.0035 -0.1127 0.0001 0.0000 0.0007 -0.0047 -0.0002 0.0069 37 FE2 2px 0.0000 -0.0001 0.0231 -0.7491 0.0010 0.0000 0.0047 -0.0334 -0.0017 0.0500 38 FE2 2px 0.0000 0.0000 0.0118 -0.3819 0.0006 0.0000 0.0013 -0.0080 -0.0006 0.0115 39 FE2 2px 0.0000 0.0006 0.0006 0.0045 -0.0002 -0.0004 -0.0058 0.0317 0.0020 -0.0660 40 FE2 2px 0.0002 -0.0001 -0.0005 0.0018 -0.0001 0.0001 0.0007 -0.0004 0.0004 0.0086 41 FE2 2pz -0.0003 -0.0001 0.1125 0.0035 0.0000 -0.0013 0.0050 0.0007 -0.0069 -0.0002 42 FE2 2pz -0.0017 -0.0005 0.7475 0.0232 -0.0002 -0.0087 0.0355 0.0049 -0.0494 -0.0014 43 FE2 2pz -0.0018 0.0000 0.3842 0.0118 0.0000 -0.0045 0.0108 0.0016 -0.0074 0.0003 44 FE2 2pz -0.0013 -0.0044 -0.0167 -0.0002 -0.0003 0.0111 -0.0423 -0.0073 0.0274 0.0019 45 FE2 2pz 0.0004 0.0023 -0.0111 -0.0011 0.0001 -0.0018 0.0000 -0.0023 -0.0298 -0.0051 46 FE2 3d0 0.0010 0.0029 -0.0004 0.0001 0.0003 -0.0010 -0.0008 0.0006 0.0209 0.0000 47 FE2 3d0 0.0009 0.0008 -0.0023 -0.0003 0.0001 0.0042 -0.0031 -0.0004 0.0192 0.0006 48 FE2 3d0 -0.0070 -0.0016 -0.0034 0.0037 -0.0001 0.0034 0.0026 0.0023 -0.0221 0.0056 49 FE2 3d1+ 0.0000 0.0001 0.0000 0.0030 -0.0001 0.0000 -0.0029 0.0213 0.0037 -0.0921 50 FE2 3d1+ 0.0002 0.0001 -0.0002 0.0019 -0.0005 -0.0001 -0.0022 0.0169 0.0024 -0.0537 51 FE2 3d1+ 0.0006 0.0003 -0.0004 0.0030 0.0003 -0.0001 -0.0021 0.0022 0.0016 -0.0375 52 FE2 3d2+ 0.0000 0.0003 0.0000 0.0009 0.0002 -0.0001 -0.0017 0.0141 0.0007 -0.0410 53 FE2 3d2+ 0.0001 0.0002 -0.0002 0.0005 -0.0001 -0.0001 -0.0013 0.0105 0.0000 -0.0227 54 FE2 3d2+ 0.0000 0.0001 0.0001 0.0014 -0.0007 0.0000 -0.0007 0.0067 0.0046 -0.0274 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0007 0.0001 -0.0003 -0.0002 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0006 0.0002 -0.0016 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0013 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0006 0.0000 59 H1 1s 0.0003 0.0012 -0.0001 0.0002 0.0002 -0.0003 -0.0744 0.0838 -0.1318 0.1766 60 H1 1s -0.0002 0.0000 0.0012 0.0011 0.0006 -0.0005 -0.0011 0.0097 -0.0521 0.0762 61 H23 1s 0.0004 0.0012 -0.0002 -0.0005 0.0001 -0.0002 -0.1096 -0.1098 -0.2335 -0.1963 62 H23 1s 0.0006 -0.0015 0.0026 -0.0011 -0.0002 -0.0007 -0.0020 -0.0093 -0.0863 -0.0829 63 O1 1s -0.0003 0.0001 -0.0017 0.0023 0.0032 -0.0031 0.2985 -0.3208 -0.0080 0.0529 64 O1 1s 0.0002 -0.0026 0.0044 -0.0049 -0.0040 0.0027 -0.3498 0.3825 0.0165 -0.0864 65 O1 2px -0.0002 0.0011 -0.0022 0.0026 0.0030 -0.0031 -0.0153 0.0270 -0.2818 0.3809 66 O1 2px -0.0009 0.0027 -0.0030 0.0011 0.0019 -0.0032 -0.0041 0.0056 -0.2288 0.3180 67 O1 2px 0.0001 0.0029 -0.0006 -0.0008 0.0006 0.0003 -0.0227 0.0114 -0.0184 0.0571 68 O1 2pz -0.0004 0.0014 -0.0015 0.0026 -0.0026 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2.6326 0.3378 0.2352 -5.0004 -1.0793 -2.6159 6 FE1 1s -0.2266 0.2953 1.9052 0.3190 0.5676 0.2160 0.5383 -1.7161 -0.9090 -0.5677 7 FE1 2px -0.0024 0.0001 0.0006 -0.0008 0.0012 0.0028 0.0014 0.0007 -0.0002 -0.0015 8 FE1 2px -0.0170 0.0007 0.0042 -0.0055 0.0087 0.0200 0.0102 0.0048 -0.0014 -0.0111 9 FE1 2px -0.0196 -0.0033 0.0022 -0.0158 -0.0011 0.0082 -0.0030 -0.0113 -0.0076 0.0066 10 FE1 2px 0.5045 -0.1284 -0.0244 0.4007 -0.0406 0.1178 0.0927 0.0477 0.0239 -0.0452 11 FE1 2px -0.1258 1.1414 0.0432 0.2524 0.4454 0.5028 0.3455 1.0777 0.2994 -1.0286 12 FE1 2pz 0.0008 -0.0008 0.0000 -0.0005 0.0007 -0.0031 -0.0039 0.0082 -0.0039 -0.0008 13 FE1 2pz 0.0057 -0.0054 0.0002 -0.0036 0.0053 -0.0226 -0.0283 0.0598 -0.0284 -0.0057 14 FE1 2pz 0.0090 -0.0050 0.0064 0.0070 0.0398 -0.0189 -0.0171 -0.0157 0.0052 -0.0142 15 FE1 2pz -0.0835 0.0210 -0.3320 -0.1531 -0.1941 0.2581 0.5715 0.3246 0.6478 0.1544 16 FE1 2pz 0.1978 -0.3141 -1.2763 -0.2960 -1.1631 -0.4550 -1.2635 3.5194 0.7331 1.4431 17 FE1 3d0 -0.0038 0.0003 0.0037 -0.0021 -0.0317 -0.0098 -0.0731 0.0279 0.0851 0.0163 18 FE1 3d0 -0.0030 0.0013 0.0211 -0.0014 -0.0274 -0.0084 -0.0861 0.0068 -0.0028 -0.0160 19 FE1 3d0 -0.0148 0.0325 -0.3225 0.3020 0.4797 -0.1067 0.4359 -0.9722 0.0549 0.1007 20 FE1 3d1+ 0.0151 -0.0242 0.0025 0.0208 0.0111 0.0631 0.0041 -0.0072 -0.0080 0.0073 21 FE1 3d1+ -0.0148 0.0035 0.0018 0.0086 0.0202 0.0409 0.0024 0.0036 0.0025 0.0039 22 FE1 3d1+ -0.1508 -0.0231 -0.0222 0.0023 -0.3229 -0.2074 -0.1571 -0.2626 -0.1866 0.2212 23 FE1 3d2+ -0.0139 0.0157 -0.0018 0.0042 0.0210 0.0391 -0.0116 0.0244 0.0113 -0.0113 24 FE1 3d2+ 0.0164 -0.0237 0.0021 -0.0027 0.0307 0.0305 0.0039 0.0241 0.0204 -0.0133 25 FE1 3d2+ -0.3252 0.5210 -0.0377 0.3073 -0.3489 -0.1178 -0.1369 -0.1192 -0.2203 0.1361 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0010 0.0021 -0.0007 0.0007 0.0006 27 FE1 4f1+ 0.0004 -0.0006 0.0000 -0.0003 -0.0002 -0.0003 0.0004 0.0003 -0.0001 -0.0010 28 FE1 4f2+ 0.0003 0.0002 -0.0001 -0.0007 -0.0002 -0.0014 -0.0001 -0.0008 0.0002 0.0008 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0002 -0.0005 -0.0002 0.0008 0.0000 -0.0012 0.0002 30 FE2 1s -0.0002 -0.0014 0.0083 0.0095 0.0359 -0.0032 0.0402 0.0132 0.0485 0.0940 31 FE2 1s -0.0019 -0.0036 0.0118 0.0210 0.0825 -0.0085 0.0802 0.0287 0.0894 0.1966 32 FE2 1s 0.0060 -0.0018 0.0479 0.0257 0.0848 -0.0044 0.1413 0.0362 0.2002 0.2975 33 FE2 1s 0.0400 -0.0334 -0.2428 0.0620 0.0840 -0.3356 -1.5642 -0.1463 -2.5044 -2.2122 34 FE2 1s 0.3020 -0.4009 -3.3815 -0.1692 -1.6488 -0.5792 0.3744 5.1010 4.2558 3.8810 35 FE2 1s -0.0740 -0.2212 -2.1121 -0.3675 -0.9745 0.0102 -0.4272 1.4996 0.5095 0.3249 36 FE2 2px -0.0020 -0.0001 0.0000 -0.0028 0.0043 0.0038 0.0011 0.0035 0.0022 -0.0050 37 FE2 2px -0.0149 -0.0005 -0.0003 -0.0203 0.0320 0.0282 0.0084 0.0257 0.0163 -0.0367 38 FE2 2px -0.0067 0.0057 -0.0010 0.0109 0.0171 0.0191 0.0076 0.0195 0.0082 -0.0242 39 FE2 2px 0.3500 -0.3383 0.0123 -0.1371 -0.3717 -0.3355 -0.1882 -0.4812 -0.1986 0.5794 40 FE2 2px -1.0988 -0.4402 0.1149 -1.5061 0.7127 -0.3097 0.1813 0.0199 0.2682 -0.1746 41 FE2 2pz -0.0014 0.0007 -0.0023 -0.0028 -0.0103 0.0038 0.0005 -0.0030 0.0027 -0.0052 42 FE2 2pz -0.0100 0.0048 -0.0168 -0.0203 -0.0761 0.0277 0.0040 -0.0220 0.0202 -0.0384 43 FE2 2pz -0.0085 0.0038 -0.0034 0.0006 -0.0129 0.0064 -0.0112 -0.0435 -0.0286 -0.0185 44 FE2 2pz 0.1769 -0.1005 0.1205 0.0929 0.6595 -0.2861 0.0797 1.1736 0.2018 0.7806 45 FE2 2pz -0.1331 -0.1704 -2.9360 -0.6825 -2.0478 0.4106 0.7157 2.1387 1.4287 0.9155 46 FE2 3d0 0.0021 0.0039 0.0682 0.0058 -0.0103 0.0003 -0.0221 -0.0262 0.0242 -0.0006 47 FE2 3d0 -0.0025 0.0056 0.0344 -0.0012 -0.0686 -0.0009 -0.0491 0.0103 -0.0473 -0.0155 48 FE2 3d0 0.0617 -0.1281 -0.4927 -0.2809 0.8127 0.1777 1.1110 0.9866 0.8457 0.3525 49 FE2 3d1+ -0.0011 0.0495 -0.0018 0.0060 -0.0061 -0.0125 -0.0043 -0.0048 -0.0058 0.0130 50 FE2 3d1+ 0.0338 0.0026 -0.0041 0.0101 0.0019 0.0046 0.0011 0.0013 0.0039 -0.0118 51 FE2 3d1+ -0.0326 -0.3135 0.0579 -0.2676 -0.0193 -0.0168 0.0917 0.0473 0.0636 -0.1054 52 FE2 3d2+ -0.0441 -0.0302 0.0060 -0.0105 0.0001 -0.0072 0.0064 0.0033 -0.0004 -0.0032 53 FE2 3d2+ 0.0175 -0.0290 0.0052 -0.0038 0.0015 0.0109 0.0102 0.0106 0.0084 -0.0100 54 FE2 3d2+ -0.3937 0.3229 -0.0712 0.0659 -0.0081 -0.2471 -0.1490 -0.2180 -0.0747 0.2153 55 FE2 4f0 0.0008 0.0004 0.0021 0.0004 -0.0007 -0.0003 -0.0013 0.0003 -0.0015 -0.0007 56 FE2 4f1+ 0.0012 0.0005 0.0002 -0.0017 0.0014 0.0010 -0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ -0.0012 -0.0014 0.0006 -0.0013 0.0008 0.0007 -0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 0.0001 0.0000 -0.0009 0.0007 59 H1 1s 0.0307 -0.0490 -0.0142 0.0067 0.0121 0.0137 -0.0231 0.0117 -0.0804 -0.0110 60 H1 1s -0.3006 0.2833 0.0452 -0.1426 0.1421 -0.0942 -0.0881 0.1618 -0.2319 -0.2159 61 H23 1s -0.0082 0.0398 -0.0243 -0.0003 0.0467 -0.0512 -0.0050 0.0489 -0.1290 -0.0515 62 H23 1s 0.2206 -0.2672 0.0529 0.1218 -0.1201 0.0417 -0.3056 0.0529 -0.5825 -0.2943 63 O1 1s 0.0465 -0.0391 0.0007 0.0277 -0.0154 -0.0120 -0.0470 -0.0179 -0.0436 -0.0037 64 O1 1s -0.0516 0.0371 0.0150 -0.0424 0.0529 0.0553 0.1229 0.0698 0.1406 0.0241 65 O1 2px -0.0779 0.1171 0.0253 -0.0204 -0.0416 -0.0463 -0.0144 -0.0208 0.0616 -0.0637 66 O1 2px -0.0312 0.1281 0.0297 -0.0103 -0.0382 -0.0807 0.0334 -0.0539 0.1821 -0.0601 67 O1 2px 1.5504 -1.5937 -0.1703 0.7609 -0.0733 0.2525 -0.2927 -0.2008 -0.8650 0.8697 68 O1 2pz 0.0164 0.0185 0.0546 0.0503 -0.0926 0.0300 0.0213 0.0502 -0.0416 -0.0553 69 O1 2pz 0.0156 0.0184 0.0834 0.0446 -0.2204 0.0468 0.0160 0.0832 -0.0923 -0.0523 70 O1 2pz -0.2287 -0.3205 -0.4078 -0.3339 0.6898 -0.7243 -0.5199 -1.1858 0.1581 0.3377 71 O1 3d0 0.0020 0.0016 0.0002 0.0014 -0.0023 -0.0029 -0.0005 -0.0033 0.0013 0.0027 72 O1 3d1+ -0.0003 -0.0010 -0.0014 -0.0003 0.0025 -0.0024 -0.0040 -0.0063 -0.0026 -0.0051 73 O1 3d2+ -0.0016 0.0017 -0.0014 -0.0028 0.0028 -0.0005 -0.0003 0.0035 -0.0090 -0.0052 74 O23 1s -0.0174 0.0350 0.0119 -0.0238 0.0427 -0.0139 -0.0444 0.0317 -0.0532 -0.0981 75 O23 1s -0.0486 -0.0213 0.0151 0.0575 -0.1249 0.0264 0.0921 -0.0849 0.1282 0.4054 76 O23 2px 0.0843 0.0386 -0.0178 -0.0910 0.1248 -0.0453 0.1043 0.0945 0.0030 -0.0491 77 O23 2px 0.1150 0.0460 -0.0146 -0.1391 0.1738 -0.0785 0.1331 0.1727 -0.0575 -0.1308 78 O23 2px 0.1047 -0.1739 -0.1333 1.2990 -1.9652 0.2495 -1.0541 -1.6419 -0.3889 1.1376 79 O23 2py -0.1089 0.0916 -0.0392 0.0493 0.0571 -0.0863 0.0493 0.0543 -0.0823 0.1232 80 O23 2py -0.0932 0.1107 -0.0361 0.0746 -0.0423 -0.1282 -0.0039 0.0772 -0.2803 0.1670 81 O23 2py 1.1744 -1.4781 0.2148 -0.2125 -0.8069 0.9532 0.0170 -0.5954 1.0944 -0.7181 82 O23 2pz -0.0128 -0.0101 0.1079 -0.1189 -0.1387 0.0072 -0.0117 0.0394 -0.0657 -0.0475 83 O23 2pz -0.0128 0.0003 0.1671 -0.1886 -0.3032 0.0547 -0.0097 0.1064 -0.1258 -0.0363 84 O23 2pz 0.1576 0.3782 -0.8643 1.6254 0.8954 -0.3278 -0.5146 -0.9016 0.2647 -0.8744 85 O23 3d2- 0.0032 -0.0037 -0.0029 0.0028 0.0000 -0.0024 -0.0018 0.0020 -0.0163 -0.0037 86 O23 3d1- -0.0016 -0.0035 0.0036 -0.0020 -0.0057 -0.0010 0.0085 0.0059 0.0025 0.0142 87 O23 3d0 -0.0022 -0.0012 0.0015 -0.0011 0.0011 0.0049 0.0005 -0.0011 0.0041 -0.0009 88 O23 3d1+ 0.0027 0.0045 0.0009 -0.0033 -0.0009 0.0067 0.0000 0.0037 0.0022 0.0105 89 O23 3d2+ 0.0033 -0.0022 0.0017 -0.0016 -0.0003 -0.0011 0.0022 -0.0011 0.0107 0.0020 90 N12 1s -0.0060 -0.0026 0.0040 -0.0008 -0.0142 -0.0021 0.0016 0.0661 -0.0311 0.0108 91 N12 2px 0.0562 -0.0164 -0.0162 -0.0749 -0.0373 -0.2196 -0.0295 -0.1582 0.0265 0.0978 92 N12 2px 0.2987 -0.2134 -0.0969 -0.1938 -0.0142 -0.6036 0.0320 -0.4714 0.1495 0.3524 93 N12 2py -0.0189 0.0029 -0.0254 0.0861 0.0597 0.1475 -0.1104 -0.0656 0.0525 0.0382 94 N12 2py -0.1448 0.1347 -0.1833 0.3652 0.0926 0.4015 -0.2750 -0.2522 0.1109 0.2857 95 N12 2pz 0.0333 -0.0209 0.0435 -0.0350 -0.0129 -0.0120 0.2346 -0.1667 -0.0896 -0.0999 96 N12 2pz 0.0820 -0.0585 0.1438 -0.1245 -0.0770 0.0019 0.6197 -0.4451 -0.2165 -0.4463 97 N3 1s -0.0003 0.0017 0.0016 -0.0050 -0.0113 -0.0084 -0.0033 0.0244 -0.0184 0.0153 98 N3 2px -0.0151 0.0152 0.0165 0.0205 -0.0080 0.0875 0.0410 -0.0821 -0.0606 0.1056 99 N3 2px -0.0004 0.0232 0.0895 0.0841 -0.1032 0.2307 0.0212 -0.2708 -0.2159 0.3395 100 N3 2pz -0.0147 0.0311 0.0054 0.0161 0.0392 0.0735 0.0594 -0.0857 -0.0076 -0.0212 101 N3 2pz -0.0738 0.1016 0.0356 0.0270 0.0270 0.2102 0.1115 -0.2222 -0.0291 -0.0730 102 N45 1s -0.0017 -0.0111 -0.0009 0.0135 0.0747 -0.0111 0.0068 0.0042 -0.0162 0.0251 103 N45 2px 0.1911 0.1705 0.0309 0.2002 -0.1076 -0.0588 0.0301 0.0223 0.0297 -0.0968 104 N45 2px 0.7122 0.3796 0.0809 0.5688 -0.2804 -0.1350 0.1806 0.0573 0.0984 -0.3485 105 N45 2py -0.1093 -0.1370 0.0923 0.0195 -0.0916 -0.0078 -0.0187 0.0055 0.0119 -0.1301 106 N45 2py -0.4425 -0.3234 0.1848 0.0106 -0.1291 -0.0668 -0.0207 -0.0996 -0.0359 -0.3892 107 N45 2pz -0.0689 -0.0764 0.2646 0.1440 0.1741 -0.1061 0.0390 0.0233 0.0738 0.0407 108 N45 2pz -0.1301 -0.2790 0.6848 0.5320 1.3249 -0.3967 0.5259 0.4297 0.6589 0.1993 109 N6 1s 0.0025 0.0062 0.0002 0.0138 0.0228 -0.0150 -0.0026 -0.0078 -0.0199 0.0311 110 N6 2px -0.0099 -0.0371 -0.0416 0.1625 -0.0003 -0.0705 0.0579 0.0048 0.0067 0.0577 111 N6 2px -0.0213 -0.0847 -0.0943 0.5214 -0.1343 -0.3097 0.0738 -0.0468 -0.0193 0.3671 112 N6 2pz 0.0958 0.0774 0.1199 -0.0731 0.0910 0.0406 -0.0622 -0.0305 -0.0111 0.0812 113 N6 2pz 0.2929 0.1922 0.3143 -0.2437 0.5091 0.0801 -0.0753 -0.0112 0.0643 0.4448 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0489 0.0756 0.0876 0.1145 0.1206 0.1554 0.1590 0.1947 0.2037 0.2178 1 FE1 1s -0.0343 -0.0098 0.0659 0.0005 -0.0804 -0.0177 0.0346 -0.0063 -0.0103 -0.0074 2 FE1 1s -0.0675 -0.0190 0.1262 0.0100 -0.1581 -0.0163 0.0478 0.0028 -0.0138 -0.0124 3 FE1 1s -0.1104 -0.0370 0.2377 -0.0404 -0.2672 -0.1451 0.2115 -0.0850 -0.0621 -0.0352 4 FE1 1s 0.7460 0.7910 -1.8499 1.2407 0.2555 2.0965 -2.5768 0.2291 0.4257 0.1798 5 FE1 1s -1.5030 4.5911 -5.0555 4.8660 -6.7440 -3.3791 5.9539 3.8858 -2.9929 -2.3270 6 FE1 1s -0.1806 0.5310 -0.5294 0.5004 -0.4153 -0.2471 0.4945 0.3303 -0.0518 -0.1050 7 FE1 2px 0.0020 0.0046 0.0028 0.0029 -0.0005 -0.0134 -0.0098 -0.0025 0.0057 -0.0005 8 FE1 2px 0.0147 0.0331 0.0206 0.0209 -0.0034 -0.0977 -0.0713 -0.0179 0.0415 -0.0039 9 FE1 2px 0.0124 0.0321 0.0295 0.0273 0.0051 -0.0742 -0.0549 -0.0122 0.0440 -0.0198 10 FE1 2px -0.1908 -0.8063 -0.6468 -0.3876 -0.2067 0.9749 0.7807 0.0936 -0.6990 0.3168 11 FE1 2px -0.4072 0.3658 -0.6777 -0.6430 -0.4163 -0.7188 -0.6031 0.1712 -0.0128 -0.4916 12 FE1 2pz -0.0007 -0.0004 0.0025 -0.0021 0.0005 -0.0079 0.0120 0.0004 0.0005 -0.0005 13 FE1 2pz -0.0048 -0.0028 0.0185 -0.0156 0.0041 -0.0574 0.0872 0.0028 0.0039 -0.0034 14 FE1 2pz -0.0210 0.0150 -0.0014 0.0101 -0.0247 -0.0577 0.0882 0.0406 0.0125 -0.0065 15 FE1 2pz 0.3360 -0.6536 0.1063 -0.8534 1.7278 0.5146 -1.1619 -0.7420 -0.3848 0.2131 16 FE1 2pz 0.6590 -1.5414 1.5886 -1.4586 1.5230 0.7992 -1.5256 -1.2541 0.5583 0.4994 17 FE1 3d0 -0.0077 0.0187 -0.0206 0.0268 -0.0519 0.0339 -0.0367 -0.0931 -0.0267 -0.0061 18 FE1 3d0 0.0098 0.0557 -0.0707 0.0507 -0.0545 0.0259 -0.0233 -0.1249 -0.0303 -0.0056 19 FE1 3d0 -0.4777 -0.2442 0.9547 -0.0402 -0.2546 -0.2190 0.5484 3.1787 1.3868 0.1144 20 FE1 3d1+ 0.0188 -0.0004 0.0014 -0.0053 -0.0042 -0.0478 -0.0265 -0.0045 -0.0053 -0.0306 21 FE1 3d1+ 0.0205 0.0093 0.0000 -0.0297 -0.0081 0.0208 0.0262 -0.0019 -0.0484 -0.0241 22 FE1 3d1+ -0.2881 -0.0693 -0.0129 0.0852 0.0923 0.1499 -0.0430 -0.0324 0.2741 -0.3321 23 FE1 3d2+ 0.0077 0.0157 0.0023 0.0016 0.0011 0.0216 0.0238 0.0051 -0.0499 -0.0031 24 FE1 3d2+ 0.0270 0.0111 0.0056 0.0207 -0.0008 -0.0212 0.0083 0.0052 -0.0468 0.0466 25 FE1 3d2+ -0.5385 -0.1573 -0.1286 -0.1594 0.0333 -0.1120 -0.3725 0.0955 0.7267 -0.1313 26 FE1 4f0 -0.0013 0.0009 0.0003 0.0010 -0.0017 0.0010 0.0001 0.0017 0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0004 -0.0002 0.0004 0.0012 -0.0001 -0.0004 -0.0005 -0.0001 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 -0.0001 -0.0003 -0.0003 0.0008 0.0007 0.0005 -0.0013 0.0017 29 FE1 4f3+ -0.0002 -0.0004 0.0005 0.0007 -0.0014 0.0011 -0.0018 -0.0010 -0.0005 0.0000 30 FE2 1s -0.0282 0.0225 -0.0241 0.0260 -0.0077 0.0097 -0.0100 -0.0166 0.0129 0.0053 31 FE2 1s -0.0612 0.0462 -0.0515 0.0606 -0.0257 0.0303 -0.0365 -0.0428 0.0213 0.0122 32 FE2 1s -0.0809 0.0764 -0.0734 0.0569 0.0203 -0.0166 0.0421 -0.0190 0.0710 0.0137 33 FE2 1s 0.5440 -0.3510 0.4145 0.1613 -1.1915 1.3240 -1.9635 -1.1423 -1.1402 -0.1324 34 FE2 1s 0.3778 -4.8178 6.1000 -5.3012 6.3831 2.1311 -4.3084 -3.2544 3.1892 2.2657 35 FE2 1s 0.4143 -0.5098 0.3429 -0.5728 0.7266 0.1335 -0.3399 -0.5312 0.1051 0.1314 36 FE2 2px 0.0020 -0.0101 0.0000 0.0164 0.0023 -0.0011 0.0011 -0.0024 0.0042 -0.0017 37 FE2 2px 0.0145 -0.0749 -0.0001 0.1213 0.0173 -0.0079 0.0082 -0.0179 0.0310 -0.0125 38 FE2 2px -0.0070 -0.0527 0.0005 0.0684 0.0181 -0.0090 -0.0035 -0.0092 0.0171 -0.0382 39 FE2 2px 0.1705 1.2534 0.2565 -1.3335 -0.2306 0.1419 -0.0484 0.1571 -0.2857 0.7156 40 FE2 2px 1.0092 0.1261 0.4081 0.5229 0.0769 0.7710 0.5773 -0.0696 0.1129 -0.1474 41 FE2 2pz 0.0001 -0.0005 0.0019 0.0040 -0.0107 0.0072 -0.0093 0.0032 -0.0042 -0.0022 42 FE2 2pz 0.0008 -0.0041 0.0141 0.0296 -0.0789 0.0532 -0.0687 0.0240 -0.0309 -0.0167 43 FE2 2pz -0.0086 0.0379 -0.0329 0.0540 -0.0701 0.0234 -0.0169 0.0184 -0.0001 -0.0084 44 FE2 2pz 0.1612 -0.5724 0.3210 -0.8439 1.3265 0.0674 -0.4804 -1.5792 -0.3154 0.2622 45 FE2 2pz 0.5494 -1.5238 1.5791 -1.6725 2.0742 0.5825 -1.2405 -1.0722 0.6613 0.5598 46 FE2 3d0 -0.0113 0.0201 -0.0022 0.0199 -0.0434 0.0116 -0.0028 -0.0439 0.0138 0.0031 47 FE2 3d0 0.0197 0.0267 -0.0192 0.0172 -0.0123 0.0321 -0.0278 -0.0506 0.0113 0.0036 48 FE2 3d0 0.1026 -1.1073 0.3765 -0.9373 1.2508 -0.3288 -0.3084 0.3376 -1.3320 -0.1811 49 FE2 3d1+ -0.0157 0.0124 -0.0142 -0.0455 -0.0166 -0.0009 -0.0096 -0.0033 0.0446 0.0365 50 FE2 3d1+ 0.0038 -0.0341 0.0126 0.0451 0.0097 0.0009 -0.0055 -0.0095 0.0534 0.0112 51 FE2 3d1+ 0.3644 0.2494 -0.0832 0.1599 -0.1006 -0.2479 0.0754 0.2211 -1.4464 0.3070 52 FE2 3d2+ 0.0022 0.0223 -0.0119 -0.0145 -0.0081 -0.0269 -0.0086 0.0062 -0.0857 -0.0223 53 FE2 3d2+ 0.0235 0.0082 0.0062 0.0327 0.0090 -0.0337 -0.0100 0.0119 -0.0640 0.0342 54 FE2 3d2+ -0.1775 -0.3629 0.1914 -0.1000 0.0416 0.8561 0.3387 -0.2235 2.0588 0.4590 55 FE2 4f0 0.0007 0.0006 -0.0010 0.0010 0.0003 -0.0003 0.0011 0.0009 0.0010 0.0002 56 FE2 4f1+ -0.0003 -0.0001 0.0007 0.0015 0.0010 0.0000 0.0000 -0.0004 -0.0001 -0.0038 57 FE2 4f2+ -0.0002 -0.0008 0.0009 0.0015 0.0009 0.0000 -0.0005 -0.0003 0.0012 -0.0028 58 FE2 4f3+ -0.0001 0.0011 -0.0006 0.0019 -0.0020 0.0014 -0.0020 -0.0004 -0.0010 -0.0004 59 H1 1s -0.0068 0.0012 -0.0019 -0.0295 0.0842 -0.0181 0.0419 0.0290 -0.0046 -0.1604 60 H1 1s 0.0974 0.0151 -0.0854 -0.3207 0.7832 -0.1287 0.5745 0.0985 0.1665 -2.2053 61 H23 1s 0.0744 -0.0184 -0.0326 -0.0421 0.1034 -0.0728 0.0673 0.0716 0.0332 0.1711 62 H23 1s 0.4973 -0.0610 -0.3556 -0.3185 0.8537 -0.9538 0.8456 0.3421 0.1459 2.2166 63 O1 1s 0.0097 0.0039 -0.0235 -0.0512 0.0715 0.0011 0.0603 -0.0116 -0.0173 -0.0257 64 O1 1s -0.0018 -0.0851 0.1380 0.5400 -0.3723 -0.0543 -0.6076 -0.0326 0.0310 0.2094 65 O1 2px 0.0660 0.0153 -0.0396 -0.0415 -0.0012 -0.0116 0.0112 -0.0016 -0.0471 0.2204 66 O1 2px 0.1142 -0.0091 -0.0308 -0.1220 -0.0742 -0.0149 0.0325 0.0917 -0.1886 0.7176 67 O1 2px -0.4407 -0.2839 0.3860 0.5783 -0.5978 0.2178 -1.0001 0.1960 -0.6041 1.8070 68 O1 2pz -0.0479 -0.0121 -0.0293 -0.0740 -0.0908 -0.0854 0.0022 0.0350 0.0162 -0.0011 69 O1 2pz -0.0870 0.0011 -0.1621 -0.1373 -0.2055 -0.1996 0.0058 0.0917 0.0444 0.0164 70 O1 2pz 0.7262 0.7620 3.0110 -0.3306 1.1124 1.2903 -0.2633 -0.2334 1.7904 0.8252 71 O1 3d0 -0.0003 -0.0005 -0.0007 -0.0018 -0.0073 0.0129 -0.0077 -0.0020 0.0079 0.0071 72 O1 3d1+ 0.0008 0.0061 0.0151 -0.0040 -0.0026 -0.0030 -0.0004 -0.0018 0.0000 -0.0012 73 O1 3d2+ 0.0026 -0.0008 -0.0010 -0.0022 0.0077 0.0003 -0.0022 0.0065 0.0038 -0.0162 74 O23 1s 0.0784 0.0047 -0.0619 -0.0129 0.1106 -0.0918 0.0574 -0.0533 0.0468 0.0372 75 O23 1s -0.3147 0.0437 0.1634 -0.0668 -0.7458 0.9281 -0.5682 0.2064 -0.2785 -0.2847 76 O23 2px 0.0760 0.0082 -0.0178 -0.0055 -0.1111 0.0150 -0.0396 -0.0036 0.1954 0.0669 77 O23 2px 0.2085 0.0550 -0.1214 -0.0785 -0.2135 0.0937 -0.0418 -0.0634 0.4815 0.2061 78 O23 2px -1.6125 -0.8388 0.3295 0.6689 1.4695 -0.8401 0.5867 -0.4882 1.4714 1.4799 79 O23 2py -0.0379 0.0236 0.0283 0.0133 -0.0754 0.0062 0.0157 0.0674 -0.1725 0.1986 80 O23 2py 0.0351 0.1452 -0.0855 0.0498 -0.1248 -0.0317 0.0808 0.0306 -0.5014 0.6735 81 O23 2py 0.9058 0.5316 -0.5889 -0.6564 0.7435 -1.4034 1.4888 -0.3489 -0.9230 1.3254 82 O23 2pz 0.0543 0.0009 0.1288 0.0845 -0.0583 0.0203 0.1418 0.0775 -0.0053 -0.0298 83 O23 2pz 0.1459 0.1038 0.1548 0.2368 -0.0791 0.0610 0.3061 0.1987 0.0109 -0.0788 84 O23 2pz -1.5512 -2.6444 1.2163 -1.7965 0.4504 0.0546 -1.7417 -0.0998 1.3558 0.6143 85 O23 3d2- 0.0083 -0.0018 -0.0032 -0.0113 0.0092 0.0041 0.0023 0.0178 -0.0138 0.0144 86 O23 3d1- 0.0049 0.0148 -0.0089 0.0004 0.0108 -0.0032 -0.0105 0.0036 0.0003 -0.0031 87 O23 3d0 -0.0003 0.0014 0.0001 0.0110 -0.0109 0.0079 -0.0207 -0.0057 -0.0139 -0.0090 88 O23 3d1+ 0.0048 0.0010 -0.0039 0.0079 0.0080 0.0105 0.0043 0.0022 0.0057 0.0018 89 O23 3d2+ 0.0002 0.0073 -0.0020 -0.0101 -0.0107 0.0077 0.0071 -0.0044 -0.0170 -0.0096 90 N12 1s -0.0022 -0.0147 0.0567 -0.0186 -0.0272 -0.0560 -0.0133 -0.0244 0.0183 0.0053 91 N12 2px 0.1369 -0.1804 -0.1206 0.0483 -0.0076 -0.0740 -0.0512 0.0292 -0.0246 -0.0399 92 N12 2px 0.5547 -0.8383 -0.4562 0.1482 0.0548 -0.1540 -0.2200 0.4810 -0.3393 -0.1421 93 N12 2py 0.0927 0.0695 -0.0609 -0.0152 0.0573 0.0681 -0.0453 0.0872 0.0579 0.0368 94 N12 2py 0.1471 0.0678 -0.1461 -0.2340 0.4651 0.8803 -0.2715 1.0586 0.4771 0.0567 95 N12 2pz -0.1095 0.0561 -0.0181 0.0383 0.1316 0.0502 -0.0181 -0.1613 -0.0094 0.0856 96 N12 2pz -0.2564 0.1943 -0.2909 0.0587 0.7878 0.7909 -0.2263 -1.6468 -0.5923 0.3457 97 N3 1s -0.0071 -0.0205 0.0275 -0.0055 -0.0051 0.0393 0.0434 -0.0088 -0.0100 0.0008 98 N3 2px 0.1368 -0.0857 0.0427 -0.0359 -0.0719 -0.0437 0.0236 -0.0560 -0.0135 -0.0084 99 N3 2px 0.4207 -0.3755 0.0126 -0.1849 -0.4784 0.0128 0.5041 -0.6531 -0.3220 -0.1590 100 N3 2pz 0.0812 0.0055 -0.0717 -0.0423 -0.0001 -0.0179 -0.0544 -0.0949 -0.0013 -0.0583 101 N3 2pz 0.2916 0.0475 -0.2985 -0.1196 0.1091 -0.2845 -0.6341 -0.7042 0.0146 -0.1259 102 N45 1s 0.0061 0.0090 -0.0306 0.0621 -0.0010 -0.0010 0.0419 -0.0145 0.0081 0.0134 103 N45 2px 0.1135 0.0467 0.1365 0.0324 0.0530 -0.0181 -0.0461 0.0333 -0.1080 -0.0538 104 N45 2px 0.4967 0.3870 0.5966 0.2389 0.2078 -0.3114 -0.3365 0.3842 -1.3182 -0.4168 105 N45 2py 0.0343 -0.1004 0.0284 -0.1307 -0.0161 0.0459 -0.0415 0.0386 -0.0118 0.0212 106 N45 2py -0.1091 -0.4402 0.0774 -0.8980 -0.2503 0.4116 -0.3047 0.3992 0.4555 0.0596 107 N45 2pz 0.0339 -0.0140 0.0491 -0.0060 0.0311 0.0437 -0.0287 0.0327 0.0342 -0.0386 108 N45 2pz 0.2194 -0.7752 0.6084 -0.2356 0.7810 0.2299 -0.1807 0.1027 0.0978 -0.0908 109 N6 1s -0.0244 0.0362 -0.0243 -0.0312 -0.0074 -0.0209 -0.0034 -0.0042 -0.0026 -0.0121 110 N6 2px 0.0150 0.0746 -0.0320 0.0045 -0.0188 -0.0025 0.0270 -0.0129 0.0441 0.0241 111 N6 2px 0.0052 0.5272 -0.1444 -0.3374 -0.0742 0.0106 0.1467 -0.2739 0.4503 0.0368 112 N6 2pz -0.1083 -0.0446 0.0059 -0.0215 0.0318 -0.0283 -0.0401 0.0334 -0.0420 0.0621 113 N6 2pz -0.4640 -0.2147 0.0955 -0.5875 0.3292 -0.2973 -0.3241 0.1842 -0.6835 0.1383 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2616 0.2819 0.3136 0.3434 0.3647 0.3854 0.6466 0.7186 0.7869 0.8004 1 FE1 1s 0.0042 0.0022 0.0190 -0.0157 0.0905 0.0308 0.0308 -0.0031 -0.0045 0.0051 2 FE1 1s 0.0024 -0.0006 0.0389 -0.0281 0.1648 0.0545 0.0908 -0.0069 0.0039 -0.0021 3 FE1 1s 0.0408 0.0293 0.0650 -0.0710 0.3963 0.1421 -0.0019 -0.0097 -0.0783 0.0711 4 FE1 1s -0.5523 -0.3838 -0.1247 0.4313 -2.5496 -1.7257 0.3564 0.0633 0.8526 0.5143 5 FE1 1s 2.7226 3.1074 1.0828 2.0594 -3.1034 12.7462 1.7701 -0.3424 -3.0253 -3.3309 6 FE1 1s 0.0965 0.1887 -0.2930 0.1991 -0.2824 0.7802 -0.0745 -0.0388 -0.0628 -0.0331 7 FE1 2px -0.0013 -0.0019 0.0000 -0.0176 -0.0034 0.0043 0.0022 0.0043 0.0145 -0.0033 8 FE1 2px -0.0091 -0.0139 0.0003 -0.1289 -0.0250 0.0318 0.0161 0.0319 0.1086 -0.0250 9 FE1 2px -0.0340 -0.0059 0.0011 -0.1340 -0.0281 0.0240 -0.0081 -0.0180 -0.0680 0.0184 10 FE1 2px 0.9478 -0.6453 -0.0519 2.1884 0.4789 -0.3949 0.0753 0.3691 0.2749 -0.0787 11 FE1 2px -0.0366 0.4915 -0.0565 1.0501 0.2249 -0.5662 -0.1084 -0.3495 -0.4164 0.0972 12 FE1 2pz 0.0019 0.0015 -0.0029 0.0034 -0.0167 0.0066 0.0128 -0.0006 0.0074 0.0046 13 FE1 2pz 0.0141 0.0106 -0.0215 0.0251 -0.1219 0.0489 0.0949 -0.0043 0.0553 0.0349 14 FE1 2pz 0.0126 0.0100 -0.0399 0.0385 -0.1716 0.0022 -0.0662 0.0073 -0.0221 -0.0842 15 FE1 2pz -0.0458 -0.0757 1.4779 -0.7599 3.2899 0.1329 0.4625 -0.0969 -0.4198 0.1338 16 FE1 2pz -0.5206 -0.7131 0.0715 -0.5857 0.7895 -3.0463 -0.4851 0.1204 0.5184 0.7971 17 FE1 3d0 0.0083 0.0201 -0.0613 0.0270 -0.0504 0.0620 -0.1503 0.0160 -0.0453 -0.3402 18 FE1 3d0 0.0024 0.0181 -0.0834 0.0023 0.0256 0.0258 0.2032 -0.0215 0.0592 0.5008 19 FE1 3d0 -0.5099 -0.8483 -0.7218 -0.1336 -1.2377 -2.8606 -1.2310 0.2555 1.0284 -0.0975 20 FE1 3d1+ -0.0819 0.0161 0.0044 0.0144 -0.0007 0.0034 -0.0111 -0.0277 -0.1633 0.0688 21 FE1 3d1+ -0.0835 0.0015 0.0008 0.0548 0.0169 -0.0193 0.0553 0.0981 0.5012 -0.1621 22 FE1 3d1+ 1.6842 0.7246 -0.1111 -2.3293 -0.3714 -0.0880 -0.1323 -0.5209 -0.7882 0.1932 23 FE1 3d2+ -0.0730 -0.0683 -0.0034 -0.0039 -0.0103 0.0004 0.0016 0.0558 0.0240 0.0090 24 FE1 3d2+ -0.1049 -0.0762 0.0060 -0.0038 -0.0075 0.0383 -0.0260 -0.1167 -0.1800 0.0045 25 FE1 3d2+ 2.3052 1.8530 -0.0362 0.4994 0.2965 -0.5767 0.0396 -0.2884 0.1640 0.0530 26 FE1 4f0 -0.0004 -0.0006 -0.0029 -0.0007 0.0019 -0.0014 -0.0037 0.0005 -0.0003 -0.0047 27 FE1 4f1+ 0.0003 0.0002 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 -0.0019 0.0012 28 FE1 4f2+ 0.0003 0.0014 0.0001 0.0036 0.0010 -0.0006 0.0003 0.0007 0.0008 0.0000 29 FE1 4f3+ -0.0010 -0.0006 0.0006 -0.0005 0.0031 -0.0003 0.0004 -0.0001 0.0001 0.0011 30 FE2 1s -0.0057 0.0010 -0.0977 0.0005 -0.0027 -0.0201 0.0121 0.0015 0.0051 -0.0015 31 FE2 1s -0.0105 0.0040 -0.2044 -0.0011 -0.0041 -0.0558 0.0767 0.0025 -0.0104 -0.0426 32 FE2 1s -0.0257 -0.0051 -0.3474 0.0110 -0.0171 -0.0169 -0.1815 0.0097 0.1168 0.1642 33 FE2 1s 0.1564 0.2368 2.7012 0.1014 -0.1337 0.7072 1.8183 -0.1877 -0.8942 -0.4210 34 FE2 1s -2.4657 -3.0604 -0.9594 -2.1407 2.9754 -12.5979 -2.1662 0.3902 3.0978 3.3161 35 FE2 1s -0.1168 -0.1836 0.0715 -0.2084 0.5164 -0.7551 -0.1316 0.0390 0.0426 0.0414 36 FE2 2px 0.0090 -0.0114 -0.0003 0.0129 0.0032 -0.0015 0.0000 -0.0187 0.0049 -0.0007 37 FE2 2px 0.0666 -0.0846 -0.0020 0.0963 0.0240 -0.0111 -0.0004 -0.1415 0.0373 -0.0056 38 FE2 2px 0.0468 -0.0420 0.0004 0.0682 0.0138 -0.0064 0.0020 0.0942 -0.0237 0.0051 39 FE2 2px -0.7487 0.3034 0.0013 -1.9722 -0.4668 0.3992 -0.0644 -0.4155 -0.2174 0.0307 40 FE2 2px -0.7278 0.8364 0.0221 -0.7077 -0.1389 -0.0418 0.0373 0.6617 0.0878 -0.0616 41 FE2 2pz 0.0004 0.0022 -0.0117 0.0028 -0.0017 0.0148 -0.0240 0.0010 0.0072 0.0025 42 FE2 2pz 0.0028 0.0162 -0.0872 0.0206 -0.0128 0.1103 -0.1813 0.0079 0.0551 0.0188 43 FE2 2pz -0.0055 0.0071 -0.1452 0.0136 -0.0311 0.0107 0.0916 -0.0048 -0.0157 0.0270 44 FE2 2pz 0.0968 -0.0568 3.1804 -0.4692 1.4189 -0.5074 0.4749 -0.0815 -0.3826 0.0915 45 FE2 2pz -0.5897 -0.7372 -0.1154 -0.5729 1.0779 -2.9953 -0.0224 0.0660 0.2747 0.1586 46 FE2 3d0 -0.0154 -0.0170 0.0654 -0.0234 0.1005 -0.1068 -0.1291 0.0239 -0.0781 -0.3731 47 FE2 3d0 -0.0139 -0.0045 -0.0704 0.0039 0.0036 0.0708 0.2545 -0.0492 0.1762 0.8404 48 FE2 3d0 0.8311 0.7592 1.9523 0.0856 0.0135 3.0193 0.4227 -0.1105 -1.2563 -1.8872 49 FE2 3d1+ -0.0174 -0.0467 0.0054 -0.0133 -0.0067 0.0400 -0.0043 -0.1884 0.1088 -0.0971 50 FE2 3d1+ 0.0164 -0.0301 0.0032 0.0417 0.0073 0.0136 0.0177 0.6374 -0.3026 0.2219 51 FE2 3d1+ 0.5344 1.5629 -0.1894 -1.8371 -0.2446 -0.7297 -0.0907 -1.0543 0.1718 -0.1808 52 FE2 3d2+ 0.0414 -0.0196 -0.0144 -0.0118 0.0034 -0.0710 -0.0093 -0.0467 -0.1102 0.1361 53 FE2 3d2+ 0.0465 0.0012 0.0041 0.0071 -0.0020 0.0664 0.0205 0.2458 0.2032 -0.3008 54 FE2 3d2+ -1.8019 0.4351 0.2617 -0.0532 -0.1154 0.8790 0.0339 -0.0667 0.0038 0.2741 55 FE2 4f0 -0.0004 0.0000 0.0001 0.0004 -0.0042 -0.0025 0.0010 -0.0002 0.0023 0.0046 56 FE2 4f1+ -0.0002 -0.0017 0.0001 0.0025 0.0004 -0.0009 0.0000 0.0019 -0.0011 0.0006 57 FE2 4f2+ 0.0022 -0.0029 -0.0002 0.0020 0.0004 0.0001 0.0000 0.0013 0.0004 -0.0003 58 FE2 4f3+ 0.0003 0.0003 -0.0030 0.0002 -0.0001 0.0009 0.0002 -0.0002 -0.0001 0.0001 59 H1 1s -0.0453 0.0248 -0.0354 -0.0113 0.0090 -0.0128 0.0844 0.0706 -0.1176 0.1260 60 H1 1s -0.6508 0.7824 -1.0151 -0.0118 1.0272 0.0850 -0.3444 -0.0815 0.1291 -0.2494 61 H23 1s 0.0519 -0.0302 -0.0635 -0.0083 0.0285 0.0760 0.1849 -0.0956 0.1535 0.1052 62 H23 1s 0.5870 -0.7405 -2.0997 -0.4597 1.9628 0.7894 -0.7097 0.1477 -0.2009 -0.1788 63 O1 1s -0.0332 0.0622 0.0117 0.0356 -0.0213 -0.0282 -0.0187 0.0153 -0.0102 -0.0063 64 O1 1s 0.4176 -0.9682 0.0656 -0.3469 -0.0984 0.1781 -0.0274 0.1362 -0.1782 0.1561 65 O1 2px 0.0422 -0.0605 0.1542 0.0162 -0.1815 -0.0531 0.0767 0.0469 -0.0526 0.0564 66 O1 2px 0.1116 -0.0912 0.4785 0.1222 -0.4951 -0.1018 0.0124 0.0835 -0.0878 -0.0723 67 O1 2px 0.9622 -2.0320 0.9968 -0.3806 -1.1413 0.2244 0.2542 0.0386 -0.0427 -0.1091 68 O1 2pz -0.0841 0.0271 0.1119 -0.1653 0.0608 0.0304 0.0042 0.0535 0.0275 -0.0273 69 O1 2pz -0.2292 0.0789 0.2473 -0.5289 0.1256 0.0088 0.0572 0.0385 -0.0622 -0.0171 70 O1 2pz -2.4737 -1.3690 -0.8548 -0.7280 -0.2061 -2.4518 -0.7582 0.6555 1.3723 1.0966 71 O1 3d0 0.0036 0.0073 0.0018 0.0029 0.0052 0.0044 -0.0243 -0.0011 0.0013 -0.0484 72 O1 3d1+ 0.0004 0.0020 0.0104 -0.0099 0.0132 -0.0026 0.0084 0.0225 0.0036 -0.0065 73 O1 3d2+ 0.0011 -0.0053 0.0034 -0.0046 -0.0093 0.0000 0.0235 0.0159 -0.0263 0.0422 74 O23 1s 0.0368 -0.0647 0.0130 -0.0193 -0.0604 -0.0255 -0.0375 -0.0085 0.0130 -0.0223 75 O23 1s -0.4532 0.9677 0.2106 0.3416 0.0630 -0.1837 0.0016 -0.1380 0.2524 0.1931 76 O23 2px 0.1006 -0.0351 -0.1576 -0.0566 0.1758 0.0985 -0.0663 -0.0939 0.1737 -0.1198 77 O23 2px 0.2118 0.0316 -0.4748 -0.1004 0.5080 0.2030 -0.0269 0.1516 -0.2720 0.1953 78 O23 2px 1.2125 -0.7621 -0.8928 -0.5153 0.9195 1.2027 -0.2065 -0.2740 0.2548 0.2609 79 O23 2py -0.0350 -0.0349 -0.2822 -0.0364 0.3034 0.0778 -0.1615 0.1231 -0.1846 0.0399 80 O23 2py -0.1010 -0.0895 -0.8595 -0.0641 0.8822 0.2070 -0.0283 -0.0041 0.0882 0.1038 81 O23 2py 0.3678 -1.8216 -1.9576 -0.5963 1.6210 0.4757 -0.4604 0.2016 -0.1972 0.1213 82 O23 2pz 0.0851 -0.0506 0.2238 0.1089 0.2201 -0.0088 0.0061 -0.0507 -0.0394 -0.0008 83 O23 2pz 0.2322 -0.1531 0.5070 0.3593 0.5440 -0.1388 0.1137 -0.0444 -0.1252 -0.0365 84 O23 2pz 0.2525 -1.1572 -2.2923 -0.2910 0.3626 -7.7264 -1.6761 -0.2644 2.2175 2.2349 85 O23 3d2- -0.0071 0.0117 0.0056 0.0098 -0.0112 -0.0058 0.0424 -0.0089 0.0148 0.0593 86 O23 3d1- 0.0094 0.0111 -0.0175 -0.0073 -0.0281 0.0079 -0.0083 0.0378 0.0286 0.0035 87 O23 3d0 -0.0066 -0.0070 -0.0007 -0.0028 0.0077 -0.0092 -0.0500 0.0090 -0.0212 -0.0644 88 O23 3d1+ -0.0136 -0.0078 -0.0072 0.0151 -0.0145 0.0174 -0.0076 -0.0154 0.0072 -0.0100 89 O23 3d2+ -0.0124 0.0125 -0.0058 0.0066 0.0091 -0.0169 -0.0271 0.0301 -0.0573 0.0064 90 N12 1s -0.0103 0.0219 -0.0055 0.0492 -0.0092 -0.0166 0.0534 0.0207 0.0994 -0.0099 91 N12 2px -0.0874 -0.0554 -0.0205 0.0573 -0.0514 -0.0729 -0.2123 0.0009 -0.1308 -0.0232 92 N12 2px -1.2401 -1.0980 0.1078 -0.0826 0.1592 -0.2420 0.1702 0.3088 0.7552 -0.0825 93 N12 2py 0.0484 0.0478 -0.0412 0.0426 -0.1081 -0.1460 -0.4316 -0.1110 -0.5576 0.0501 94 N12 2py 1.0816 0.2461 0.1107 -0.3256 0.3963 -0.9620 0.1810 0.1086 0.8098 0.0317 95 N12 2pz -0.0706 0.0289 -0.0279 0.0871 -0.0613 -0.0388 -0.2190 -0.1030 -0.3535 0.0723 96 N12 2pz -0.3919 -0.1918 0.0293 0.4103 0.4484 0.7164 0.7756 0.1596 0.5795 0.0513 97 N3 1s 0.0057 -0.0261 -0.0054 -0.0438 -0.0234 0.0048 0.0069 -0.0246 -0.0628 0.0162 98 N3 2px 0.0284 0.0348 0.0216 0.0162 0.0559 0.0682 0.1287 -0.0804 -0.1661 0.0661 99 N3 2px 0.6794 0.1989 -0.1068 0.0592 -0.1114 0.3873 0.1157 0.1344 0.2705 -0.1636 100 N3 2pz 0.0571 -0.0237 -0.0385 -0.0723 -0.0565 -0.0832 -0.0984 0.1646 0.3389 -0.0796 101 N3 2pz 0.3528 0.5173 0.0039 -0.2861 0.2140 0.2315 0.3230 -0.3799 -0.6564 0.2466 102 N45 1s -0.0138 0.0433 0.0211 -0.0303 -0.0035 -0.0205 0.0767 -0.0889 -0.0183 -0.0408 103 N45 2px 0.0366 0.0272 0.0882 -0.0431 -0.0084 0.1297 -0.3154 0.0197 0.1198 0.0955 104 N45 2px 0.8340 -0.0472 -0.2336 -0.1611 -0.2027 0.1750 0.3579 -0.7286 -0.1886 -0.5209 105 N45 2py -0.0213 0.0546 0.1723 0.0224 0.0080 0.2642 -0.5374 0.4934 0.0964 0.2591 106 N45 2py -0.4953 -0.0855 -0.0938 0.2753 -0.3616 1.3605 0.6825 -0.5430 -0.4930 -0.6830 107 N45 2pz 0.0008 -0.0826 -0.1027 0.0086 -0.0165 -0.0221 0.2960 -0.3216 -0.1156 -0.1926 108 N45 2pz -0.0435 0.0369 0.5868 0.3301 -0.0511 1.0028 -0.6747 0.6715 0.0397 0.0403 109 N6 1s 0.0182 -0.0401 0.0114 0.0275 0.0038 0.0027 0.0420 0.0825 -0.0343 -0.0180 110 N6 2px -0.0489 0.0175 -0.0896 -0.0261 -0.0143 -0.0801 0.3374 0.4047 -0.2171 -0.1197 111 N6 2px -0.3478 -0.4779 0.1405 -0.0543 0.1502 -0.3459 -0.4164 -0.7363 0.3931 0.4383 112 N6 2pz 0.0097 0.0881 -0.0514 -0.0342 -0.0099 -0.0312 0.1568 0.2991 -0.0869 -0.1033 113 N6 2pz 0.4158 0.2643 0.2136 -0.3457 -0.0895 0.2199 -0.3987 -0.6592 0.1419 -0.0199 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8316 0.8917 0.9924 1.0984 1.1526 1.1741 1.2119 1.2155 1.2454 1.2726 1 FE1 1s -0.0001 -0.0013 0.0019 -0.0020 0.0154 -0.0014 -0.0112 -0.0403 0.0013 0.0234 2 FE1 1s 0.0563 0.0285 0.0115 -0.0061 0.0379 -0.0014 -0.0253 -0.1005 0.0000 0.0554 3 FE1 1s -0.2511 -0.1462 -0.0250 -0.0002 0.0486 -0.0085 -0.0399 -0.1023 0.0178 0.0742 4 FE1 1s 1.4373 1.1817 0.1562 0.0351 -1.0002 -0.1798 0.3547 0.8859 -0.0350 -0.1818 5 FE1 1s -3.2258 -3.9497 -0.4718 0.0178 -0.6594 0.0488 0.1401 1.9486 0.1876 -1.7676 6 FE1 1s 0.1083 0.0436 -0.0072 -0.0206 0.1617 -0.1177 -0.0300 -0.1729 -0.0370 -0.1613 7 FE1 2px 0.0017 -0.0120 -0.0011 0.0030 0.0017 -0.0009 0.0054 -0.0018 -0.0001 -0.0044 8 FE1 2px 0.0128 -0.0903 -0.0082 0.0230 0.0128 -0.0068 0.0407 -0.0139 -0.0009 -0.0334 9 FE1 2px 0.0062 0.0424 0.0012 -0.0106 -0.0030 -0.0080 -0.0254 0.0125 0.0044 0.0281 10 FE1 2px -0.1535 0.1192 0.2087 0.1342 -0.1075 0.2449 -0.1767 -0.0680 0.1613 0.0113 11 FE1 2px -0.0930 0.4312 -0.1315 -0.0258 0.0705 -0.2171 0.2003 0.0980 -0.2666 -0.0229 12 FE1 2pz 0.0159 0.0111 0.0021 0.0000 -0.0014 0.0037 0.0021 0.0038 -0.0020 -0.0012 13 FE1 2pz 0.1190 0.0830 0.0159 -0.0001 -0.0099 0.0281 0.0162 0.0289 -0.0151 -0.0088 14 FE1 2pz 0.0000 -0.0253 -0.0063 0.0018 -0.0127 -0.0095 0.0093 0.0505 0.0065 -0.0377 15 FE1 2pz -0.7585 -0.4428 -0.0670 -0.0508 0.7862 -0.0831 -0.4110 -1.4093 0.0641 0.6998 16 FE1 2pz -0.1183 0.2916 0.0426 0.0305 0.0091 0.1827 -0.0618 -0.2672 -0.0572 0.3599 17 FE1 3d0 0.1904 0.0087 0.0027 -0.0062 0.0076 -0.0702 -0.0953 -0.3501 0.0022 0.1674 18 FE1 3d0 -0.3078 -0.0233 -0.0054 0.0172 -0.1171 0.1346 0.2380 0.8696 -0.0067 -0.4274 19 FE1 3d0 1.5188 1.0074 0.1670 0.0334 0.0630 0.3392 -0.0645 -0.4298 -0.1735 0.3715 20 FE1 3d1+ 0.0593 -0.0367 0.3061 -0.0505 -0.1172 0.2867 -0.0616 -0.0508 -0.1241 0.0064 21 FE1 3d1+ -0.0998 -0.0341 -0.6312 0.0757 0.2590 -0.6330 0.0953 0.1160 0.2858 0.0264 22 FE1 3d1+ 0.1344 0.3737 0.7790 -0.2555 0.0207 -0.0438 0.2310 0.0415 0.0305 0.2674 23 FE1 3d2+ 0.0340 -0.1230 0.4151 -0.2231 0.0974 -0.2360 0.0380 0.0595 0.1286 0.0643 24 FE1 3d2+ -0.0799 0.3158 -0.8728 0.5063 -0.2144 0.5201 -0.0638 -0.1279 -0.3274 -0.1969 25 FE1 3d2+ 0.2083 -0.2466 1.1625 -0.6243 0.1220 -0.3055 0.1106 0.0741 0.5163 0.5334 26 FE1 4f0 0.0034 0.0015 0.0003 0.0002 -0.0024 0.0005 0.0021 0.0065 -0.0002 -0.0025 27 FE1 4f1+ 0.0012 -0.0009 0.0006 0.0012 0.0006 -0.0012 0.0002 0.0000 -0.0006 0.0005 28 FE1 4f2+ 0.0003 -0.0014 0.0018 0.0010 -0.0008 0.0022 0.0015 -0.0011 -0.0009 -0.0011 29 FE1 4f3+ -0.0001 0.0005 -0.0002 0.0000 0.0003 -0.0012 -0.0005 -0.0030 0.0004 0.0029 30 FE2 1s 0.0148 0.0142 0.0035 0.0014 -0.0099 0.0095 0.0169 0.0545 -0.0013 -0.0218 31 FE2 1s 0.0302 0.0248 0.0087 0.0038 -0.0259 0.0281 0.0490 0.1607 0.0029 -0.0481 32 FE2 1s 0.0732 0.0872 0.0095 0.0017 -0.0151 0.0126 0.0189 0.0487 -0.0337 -0.0990 33 FE2 1s -1.0099 -0.7483 -0.1299 -0.0277 -0.4127 -0.5981 -0.2195 -0.7251 0.2262 0.6072 34 FE2 1s 3.0664 3.7421 0.4769 0.0068 0.2100 -0.1582 -0.2077 -2.1754 -0.3165 1.6197 35 FE2 1s -0.1162 -0.0284 0.0011 0.0132 0.0490 0.1781 0.0401 0.2331 0.0798 0.2010 36 FE2 2px 0.0015 -0.0071 0.0058 0.0046 0.0004 0.0011 0.0071 -0.0013 -0.0044 -0.0036 37 FE2 2px 0.0112 -0.0543 0.0444 0.0357 0.0028 0.0085 0.0550 -0.0098 -0.0340 -0.0283 38 FE2 2px -0.0087 0.0404 -0.0232 -0.0549 -0.0075 0.0024 -0.0484 0.0040 0.0399 0.0175 39 FE2 2px 0.0952 -0.0607 -0.1087 0.5617 -0.0045 0.0531 -0.0348 -0.0289 0.1323 0.0200 40 FE2 2px -0.1706 0.2289 -0.1500 -0.2997 0.0051 -0.0459 -0.1789 0.1173 -0.4819 0.1094 41 FE2 2pz 0.0102 0.0055 0.0006 0.0002 -0.0032 -0.0004 0.0005 0.0013 0.0002 0.0011 42 FE2 2pz 0.0774 0.0419 0.0049 0.0012 -0.0247 -0.0031 0.0038 0.0099 0.0017 0.0089 43 FE2 2pz -0.0455 -0.0130 -0.0018 0.0012 -0.0073 0.0108 0.0214 0.0731 -0.0086 -0.0604 44 FE2 2pz -0.6660 -0.3967 -0.0614 -0.0355 0.0938 -0.4741 -0.4128 -1.4866 0.1267 0.8799 45 FE2 2pz 0.3735 0.4994 0.0590 0.0040 0.0702 0.0906 0.0195 -0.0541 0.1692 0.7121 46 FE2 3d0 0.1219 -0.0122 0.0044 0.0087 -0.1410 0.0065 0.0635 0.2173 -0.0157 -0.1292 47 FE2 3d0 -0.2653 0.0449 -0.0093 -0.0238 0.3318 -0.0651 -0.1952 -0.6908 0.0402 0.4055 48 FE2 3d0 -0.9395 -1.3746 -0.1619 -0.0093 0.1012 -0.0324 -0.1071 -0.0159 -0.0821 -0.7451 49 FE2 3d1+ -0.1590 0.1880 -0.0457 -0.3903 -0.0693 0.1235 -0.0207 -0.0405 0.0947 0.0395 50 FE2 3d1+ 0.3363 -0.3931 0.0763 0.9700 0.1680 -0.2970 0.0400 0.1103 -0.2731 -0.0989 51 FE2 3d1+ -0.3348 0.7049 0.3218 -0.2600 -0.0320 0.0492 0.5524 -0.1423 0.2948 0.3085 52 FE2 3d2+ 0.2585 -0.2817 -0.2266 -0.2378 -0.0233 0.0339 -0.0940 0.0050 0.0553 -0.0077 53 FE2 3d2+ -0.6131 0.7355 0.5315 0.5805 0.0591 -0.0893 0.2417 -0.0013 -0.1918 0.0275 54 FE2 3d2+ 0.7397 -1.4386 -0.5111 -0.1389 -0.0348 0.0728 -0.8389 0.1072 0.0225 -0.0780 55 FE2 4f0 0.0003 0.0018 0.0004 0.0006 -0.0022 0.0011 0.0029 0.0081 -0.0001 -0.0036 56 FE2 4f1+ 0.0002 0.0007 0.0017 -0.0036 -0.0011 0.0022 0.0002 -0.0008 -0.0015 0.0026 57 FE2 4f2+ -0.0008 0.0019 -0.0015 -0.0037 0.0001 -0.0012 -0.0031 0.0011 0.0004 0.0007 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0005 0.0016 0.0044 0.0003 -0.0026 59 H1 1s -0.0177 0.1074 0.0863 0.3146 -0.7904 0.0078 -0.3018 -0.1827 0.7160 0.2278 60 H1 1s -0.1298 0.0862 -0.3306 -0.9008 1.4823 -0.1786 0.6250 0.3978 -1.5425 -0.5437 61 H23 1s -0.0785 -0.1514 -0.0730 -0.2699 -1.1246 -0.8893 0.3368 0.0553 -0.6939 -0.0520 62 H23 1s 0.1683 -0.1578 0.3096 0.8314 1.9512 1.8891 -0.7053 -0.2212 1.3715 -0.0103 63 O1 1s 0.0065 0.0147 0.0288 0.1313 -0.0267 0.0563 -0.0132 -0.0268 0.0157 0.0011 64 O1 1s -0.0770 0.1118 -0.0105 0.0338 -0.2212 -0.0258 -0.0567 -0.0681 0.2590 -0.0190 65 O1 2px 0.0367 -0.0051 0.0549 0.0122 0.2347 0.0726 0.0224 0.0726 -0.2981 -0.0479 66 O1 2px 0.0354 0.0055 0.0862 0.4113 -0.2237 0.0940 0.0217 -0.1086 0.1271 0.0152 67 O1 2px 0.1128 -0.0749 0.2355 0.8473 -0.9051 0.3277 -0.3604 -0.3916 1.0473 0.2020 68 O1 2pz -0.0209 0.0026 0.0861 0.0656 0.0251 -0.0810 0.0883 0.1196 0.0209 -0.2109 69 O1 2pz -0.1244 -0.1214 -0.0234 0.1919 0.1454 -0.2050 -0.0728 -0.1896 -0.0015 0.4529 70 O1 2pz 1.5935 0.8515 -0.4630 0.1167 -0.0300 0.2025 -0.3623 -0.5126 -0.2160 -0.2221 71 O1 3d0 -0.0040 0.0190 -0.0204 0.0045 0.0392 0.0005 0.0195 0.0044 -0.0767 -0.0246 72 O1 3d1+ -0.0190 -0.0147 0.0112 0.0472 0.0391 -0.0765 0.0106 -0.0199 0.0161 0.0253 73 O1 3d2+ -0.0049 0.0138 0.0235 0.0613 -0.1115 0.0109 -0.0533 -0.0194 0.0884 0.0303 74 O23 1s 0.0166 0.0040 -0.0286 -0.1305 0.0164 -0.0819 0.0130 0.0196 -0.0076 0.0223 75 O23 1s -0.1558 -0.1691 0.0036 -0.0155 -0.3430 -0.2339 0.0578 -0.0024 -0.2906 0.0174 76 O23 2px -0.1091 0.0436 -0.1394 0.0949 -0.1753 -0.1933 -0.0286 0.0250 -0.0551 0.0407 77 O23 2px 0.0533 -0.0030 0.1992 0.0433 0.1055 0.2330 -0.0150 -0.0107 -0.0763 -0.1008 78 O23 2px 0.5851 -1.4401 0.6187 0.2465 0.4932 0.7354 -0.4911 -0.1554 1.1661 0.3542 79 O23 2py 0.0957 -0.0951 0.1424 -0.0235 -0.3562 -0.1966 0.0299 -0.0229 -0.2541 0.0724 80 O23 2py -0.1623 0.0063 -0.0144 0.4414 0.2170 0.3409 0.0608 -0.0272 0.0629 -0.1869 81 O23 2py -0.4273 0.7636 -0.1008 0.7787 0.9273 0.9549 -0.1324 -0.0690 0.5804 -0.1203 82 O23 2pz 0.0327 -0.0073 -0.0803 -0.0649 -0.0834 0.1263 -0.0026 0.2144 -0.0946 -0.2284 83 O23 2pz -0.3015 -0.1759 -0.0223 -0.1962 0.0338 0.1508 -0.1638 -0.5775 0.1794 0.5116 84 O23 2pz 2.7869 3.6747 1.0377 -0.1212 0.2069 -0.3053 0.4440 -0.8578 -0.2630 1.0034 85 O23 3d2- -0.0014 -0.0465 0.0130 -0.0492 -0.1292 -0.1154 0.0471 0.0180 -0.0850 -0.0104 86 O23 3d1- 0.0353 -0.0032 -0.0284 0.0553 0.0106 -0.0433 0.0288 0.0733 0.0028 -0.0421 87 O23 3d0 0.0451 -0.0227 0.0189 -0.0060 0.0544 0.0422 -0.0290 -0.0239 0.0695 0.0137 88 O23 3d1+ -0.0097 0.0280 0.0823 0.0027 0.0056 -0.0250 0.0278 0.0441 0.0077 -0.0158 89 O23 3d2+ 0.0639 -0.0457 0.0673 0.0246 0.0783 0.0594 -0.0431 0.0018 0.0274 0.0085 90 N12 1s 0.0782 0.0117 0.0112 -0.0020 -0.0050 0.0110 -0.0006 0.0010 0.0054 0.0029 91 N12 2px -0.2964 -0.1061 -0.1804 0.0651 0.1194 -0.2500 -0.2854 0.0453 0.0601 0.0992 92 N12 2px 0.4123 0.1549 -0.2102 0.1020 0.0597 0.1121 0.1225 -0.1797 -0.1403 -0.0787 93 N12 2py -0.5039 -0.1138 0.0690 -0.0889 0.0711 -0.0907 0.2065 -0.2397 -0.0860 -0.0962 94 N12 2py 0.8533 0.3972 0.4244 -0.1353 0.1557 0.0139 -0.1346 -0.1234 0.2869 0.4070 95 N12 2pz -0.2845 -0.0493 -0.1161 0.0170 -0.0711 -0.0833 -0.0072 0.3394 0.1154 0.0225 96 N12 2pz 0.4812 0.0903 -0.0354 0.0104 -0.0130 -0.1200 -0.0217 -0.1561 0.0381 -0.1663 97 N3 1s 0.0357 0.0676 -0.0024 0.0005 0.0069 -0.0194 0.0087 0.0095 -0.0039 -0.0044 98 N3 2px 0.1655 0.2557 0.0979 -0.0170 -0.1249 0.2092 0.1041 0.0291 -0.2263 -0.0983 99 N3 2px -0.3403 -0.4349 0.0971 -0.0818 0.0426 -0.2948 -0.0056 0.1575 0.3544 0.0544 100 N3 2pz -0.2522 -0.4101 0.0637 0.0392 -0.1931 0.4044 -0.0335 -0.0798 -0.1617 -0.0459 101 N3 2pz 0.3941 0.7341 0.0970 -0.0889 0.1355 -0.4512 0.1675 0.1378 0.0568 0.0258 102 N45 1s -0.0175 -0.0528 0.0075 0.0167 0.0065 0.0007 0.0019 -0.0059 0.0182 0.0050 103 N45 2px 0.0255 0.1743 0.0095 -0.0480 -0.0054 -0.0374 -0.7045 0.4739 -0.5235 0.6913 104 N45 2px -0.3512 -0.0419 0.0687 -0.0704 0.0247 0.1087 0.8359 -0.2780 0.5629 -0.7499 105 N45 2py 0.1465 0.1693 -0.1721 -0.2246 -0.0879 0.2280 0.7005 0.1079 0.3005 0.2797 106 N45 2py -0.1353 -1.0178 -0.1547 0.1282 0.0811 0.0196 -0.7212 0.1838 -0.0905 -0.5008 107 N45 2pz -0.0422 -0.2622 -0.0023 0.2198 0.0401 0.2143 0.4803 0.4569 0.1479 0.8584 108 N45 2pz 0.1312 0.0433 -0.0761 -0.1055 0.0499 -0.1871 -0.4906 -0.4152 -0.4204 -1.1196 109 N6 1s -0.0244 0.0111 -0.0125 -0.0172 0.0017 0.0005 -0.0080 0.0034 -0.0097 0.0082 110 N6 2px -0.1265 0.0324 -0.1737 -0.2311 -0.0103 0.0190 0.1355 -0.1945 -0.2133 0.2175 111 N6 2px 0.3771 -0.0323 0.0122 0.0824 -0.0637 0.0181 -0.1684 -0.0596 0.3282 -0.1272 112 N6 2pz -0.1037 0.0584 -0.0145 -0.2123 0.0034 0.0710 -0.3394 0.3202 0.2623 -0.1698 113 N6 2pz 0.0972 -0.0003 0.0912 0.0991 0.0174 -0.0279 0.3438 -0.3494 -0.0982 0.0095 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2776 1.2945 1.3205 1.3254 1.3771 1.4156 1.4455 1.4566 1.6331 2.1118 1 FE1 1s -0.0284 -0.0038 0.0039 -0.0046 -0.0068 -0.0003 -0.0012 0.0005 0.0238 -0.0338 2 FE1 1s -0.0724 -0.0064 -0.0031 0.0040 -0.0259 -0.0041 -0.0323 0.0080 0.0218 -0.1420 3 FE1 1s -0.0661 -0.0247 0.0706 -0.0860 0.0233 0.0178 0.1525 -0.0331 0.2655 0.1546 4 FE1 1s 0.0815 0.0908 -0.4165 0.4766 -0.0684 -0.0512 -0.8618 0.1742 -1.6102 -0.5871 5 FE1 1s 2.0273 0.3577 -0.1743 0.4140 0.5820 0.2542 4.7294 -1.0003 0.0690 -3.1438 6 FE1 1s 0.2235 0.0415 -0.1870 0.2005 0.0616 0.0103 0.1908 -0.0382 0.1106 -0.3699 7 FE1 2px -0.0008 0.0004 -0.0063 -0.0036 0.0073 0.0370 -0.0045 0.0013 0.0004 -0.0004 8 FE1 2px -0.0060 0.0033 -0.0480 -0.0273 0.0559 0.2847 -0.0350 0.0092 0.0033 -0.0034 9 FE1 2px 0.0043 0.0143 0.0609 0.0343 -0.0297 -0.2445 0.0402 0.0429 -0.0032 0.0042 10 FE1 2px 0.1072 -0.0756 -0.2593 -0.1259 -0.1090 0.4292 -0.2830 -1.1550 0.0173 -0.0113 11 FE1 2px -0.1573 -0.3968 0.1884 0.1056 -0.2676 0.1099 0.0105 0.1902 -0.0098 0.0024 12 FE1 2pz -0.0009 0.0004 0.0018 -0.0020 -0.0041 0.0017 0.0167 -0.0025 0.0165 -0.0110 13 FE1 2pz -0.0073 0.0032 0.0139 -0.0155 -0.0313 0.0128 0.1290 -0.0195 0.1283 -0.0867 14 FE1 2pz 0.0534 0.0079 -0.0284 0.0337 0.0284 -0.0087 -0.0832 0.0119 -0.1985 0.0734 15 FE1 2pz -0.7016 -0.1627 0.2575 -0.3442 -0.0066 0.0434 0.2922 -0.0618 1.0470 0.9298 16 FE1 2pz -0.4341 -0.1214 0.4983 -0.5662 -0.1685 -0.0564 -0.9198 0.1897 -0.1563 1.0755 17 FE1 3d0 -0.1887 -0.0375 0.0700 -0.0817 -0.0305 -0.0195 -0.2107 0.0421 0.0917 0.0275 18 FE1 3d0 0.4772 0.0976 -0.1710 0.2045 0.0705 0.0461 0.5391 -0.1071 -0.1894 -0.1626 19 FE1 3d0 -0.5183 -0.1307 0.6039 -0.6818 -0.2824 -0.0276 -0.8608 0.1904 -0.9008 -0.2401 20 FE1 3d1+ 0.0274 -0.2042 -0.1500 -0.0650 0.2164 0.0668 -0.0233 0.0074 0.0038 0.0000 21 FE1 3d1+ -0.0354 0.4987 0.4206 0.2331 -0.4104 -0.4601 0.1202 0.1223 -0.0105 0.0009 22 FE1 3d1+ 0.3184 -0.6749 0.1250 -0.1010 0.3606 0.1021 0.0549 0.7041 -0.0070 0.0128 23 FE1 3d2+ 0.0737 0.0381 0.0154 -0.0640 -0.1347 -0.0195 0.0178 0.0534 -0.0033 0.0001 24 FE1 3d2+ -0.2154 -0.1231 -0.0545 0.1263 0.2670 0.2509 -0.0878 -0.2324 0.0089 -0.0007 25 FE1 3d2+ 0.6773 -0.6457 0.3747 0.1464 -0.1384 -0.3444 -0.0299 -0.2466 -0.0029 0.0027 26 FE1 4f0 0.0027 0.0002 -0.0008 0.0005 0.0001 0.0016 0.0135 -0.0024 0.0077 -0.0081 27 FE1 4f1+ -0.0005 -0.0005 0.0029 0.0039 -0.0025 -0.0128 0.0014 -0.0013 0.0000 0.0002 28 FE1 4f2+ -0.0008 0.0007 0.0030 0.0030 0.0014 0.0111 -0.0034 -0.0098 0.0004 -0.0001 29 FE1 4f3+ -0.0031 -0.0001 -0.0002 -0.0005 0.0010 0.0011 0.0088 -0.0018 0.0064 -0.0039 30 FE2 1s 0.0240 0.0062 -0.0137 0.0156 -0.0020 -0.0007 -0.0024 0.0019 0.0359 -0.1616 31 FE2 1s 0.0538 0.0161 -0.0444 0.0491 -0.0021 0.0016 0.0141 0.0008 0.0729 -0.6298 32 FE2 1s 0.1036 0.0163 0.0063 0.0005 -0.0227 -0.0203 -0.1180 0.0283 0.2209 0.4730 33 FE2 1s -0.6184 -0.0997 -0.2188 0.2010 0.2541 0.1035 0.6172 -0.1740 -1.6361 0.1004 34 FE2 1s -1.8439 -0.3751 0.5028 -0.7633 -0.6508 -0.2651 -4.6731 1.0020 0.0935 3.6473 35 FE2 1s -0.2577 -0.0380 0.1084 -0.1197 -0.0362 -0.0101 -0.1940 0.0359 0.0542 0.2631 36 FE2 2px -0.0041 0.0052 -0.0063 -0.0063 0.0042 0.0468 -0.0055 0.0038 0.0011 0.0019 37 FE2 2px -0.0314 0.0407 -0.0488 -0.0492 0.0330 0.3651 -0.0425 0.0300 0.0087 0.0153 38 FE2 2px 0.0254 -0.0486 0.0606 0.0625 -0.0336 -0.3564 0.0321 -0.0830 -0.0086 -0.0190 39 FE2 2px 0.0896 0.1613 -0.1713 -0.1828 0.1098 0.5308 0.1754 1.2238 -0.0083 0.0164 40 FE2 2px -0.0970 0.1098 0.0657 0.1001 0.1300 0.1803 -0.0612 -0.1214 0.0104 0.0099 41 FE2 2pz -0.0014 -0.0002 0.0002 -0.0004 0.0013 0.0024 0.0191 -0.0041 -0.0274 0.1237 42 FE2 2pz -0.0112 -0.0017 0.0012 -0.0032 0.0100 0.0185 0.1496 -0.0324 -0.2158 0.9929 43 FE2 2pz 0.0657 0.0124 -0.0152 0.0209 -0.0093 -0.0167 -0.1152 0.0273 0.3030 -1.2500 44 FE2 2pz -0.8615 -0.1862 0.1122 -0.2022 0.1222 0.0699 0.2127 -0.0773 -1.1668 1.6245 45 FE2 2pz -0.8417 -0.1177 -0.0001 -0.0482 -0.0824 -0.0428 -0.9567 0.1894 0.0722 0.9478 46 FE2 3d0 0.1396 0.0252 -0.0250 0.0317 0.0081 0.0132 0.1675 -0.0305 0.0542 -0.0081 47 FE2 3d0 -0.4395 -0.0820 0.0813 -0.1050 -0.0257 -0.0377 -0.5099 0.0927 -0.1165 0.0618 48 FE2 3d0 0.9294 0.1249 0.0427 0.0187 0.1321 0.0056 0.8778 -0.1763 -1.0162 0.1887 49 FE2 3d1+ 0.0677 -0.0219 0.0383 0.0444 0.0130 -0.0365 0.0042 -0.0001 -0.0007 -0.0005 50 FE2 3d1+ -0.1812 0.1299 -0.1789 -0.1964 -0.0119 0.3794 -0.0095 0.1899 0.0034 0.0021 51 FE2 3d1+ 0.3359 -0.3669 -0.0412 -0.2247 0.2010 0.0327 0.0501 0.7037 -0.0120 0.0175 52 FE2 3d2+ 0.0232 0.0411 -0.0350 -0.0126 -0.0587 -0.0149 0.0062 -0.0367 -0.0011 -0.0026 53 FE2 3d2+ -0.0734 -0.0775 0.0734 -0.0013 0.2007 0.2302 -0.0213 0.2328 0.0041 0.0087 54 FE2 3d2+ -0.0335 0.6064 0.2214 0.4672 -0.3145 -0.4151 0.2287 0.2094 0.0035 -0.0121 55 FE2 4f0 0.0040 0.0005 -0.0008 0.0009 0.0013 0.0017 0.0159 -0.0031 -0.0105 0.0016 56 FE2 4f1+ 0.0017 -0.0024 0.0029 0.0033 0.0021 -0.0146 0.0012 -0.0010 -0.0001 0.0001 57 FE2 4f2+ 0.0013 -0.0014 -0.0039 -0.0035 -0.0035 -0.0130 -0.0009 -0.0134 -0.0001 -0.0006 58 FE2 4f3+ 0.0022 0.0004 -0.0016 0.0021 -0.0007 -0.0015 -0.0107 0.0022 0.0085 -0.0112 59 H1 1s 0.2811 0.1957 0.0319 0.1158 -0.1578 -0.2569 0.0349 -0.0263 0.2916 0.0477 60 H1 1s -0.6270 -0.4807 0.3789 -0.1195 0.3361 -0.6810 0.1137 -0.0197 1.0434 0.1325 61 H23 1s -0.4797 -0.2325 -0.1158 -0.0429 0.1850 0.2606 -0.0811 0.0376 0.5889 0.0957 62 H23 1s 1.2187 0.5538 0.1103 -0.3766 -0.5928 0.6304 0.1793 0.0127 2.0884 0.2438 63 O1 1s 0.0050 -0.0106 -0.1135 -0.0606 0.0421 0.0641 -0.0443 -0.0087 -0.2858 -0.2724 64 O1 1s 0.0706 0.1079 -0.0054 -0.0580 -0.0283 0.1810 -0.0655 -0.0092 -0.1941 -0.4944 65 O1 2px -0.0524 -0.1836 0.1050 0.0472 0.1034 -0.7165 0.0984 -0.0496 0.5231 0.0737 66 O1 2px -0.0336 0.1311 -0.4495 -0.2143 0.0344 1.5775 -0.2416 0.1066 -1.6134 -0.1247 67 O1 2px 0.4845 0.3381 -0.2644 -0.1153 -0.0966 0.1162 -0.0377 -0.0306 -0.7911 -0.0482 68 O1 2pz 0.1235 -0.0724 -0.0531 0.0945 -0.2233 -0.0323 -0.6579 -0.6732 0.0133 0.0413 69 O1 2pz -0.3228 0.2672 0.2138 -0.2293 0.2747 0.0505 1.1645 1.3561 -0.0302 -0.0153 70 O1 2pz -0.6750 0.1086 -0.1512 0.1753 -0.4783 -0.0425 -1.5438 -0.1744 0.0725 0.3323 71 O1 3d0 -0.0351 -0.0275 0.0132 -0.0032 0.0318 0.0573 -0.0171 0.0035 -0.0066 -0.2444 72 O1 3d1+ -0.0263 0.0269 0.0285 -0.0104 -0.0233 -0.0125 0.0689 0.1135 0.0055 -0.1484 73 O1 3d2+ 0.0419 0.0103 0.0123 0.0279 -0.0049 -0.0749 0.0097 -0.0072 0.0566 -0.1170 74 O23 1s -0.0231 0.0071 0.0799 0.1006 -0.0083 -0.0600 -0.0439 0.0176 -0.5634 -0.5408 75 O23 1s -0.0622 -0.1233 0.0405 0.0245 0.0538 -0.1798 -0.0649 0.0307 -0.3700 -0.9723 76 O23 2px -0.0575 -0.0899 -0.8422 -0.6853 -0.0623 -0.6306 0.0234 -0.0137 -0.5343 -0.0716 77 O23 2px 0.0441 0.0207 1.2444 0.9620 0.1662 1.0668 -0.0386 0.0301 1.6398 0.1215 78 O23 2px 0.9112 0.3461 -0.4117 -0.1414 -0.4685 -0.8447 0.2481 -0.0820 0.7801 0.0192 79 O23 2py -0.1708 -0.1785 0.4792 0.5867 0.2555 -0.4519 -0.0139 -0.0524 -0.9068 -0.1235 80 O23 2py 0.1777 0.1571 -0.9458 -1.1215 -0.2862 1.1666 -0.0196 0.1241 2.8085 0.2105 81 O23 2py 0.2118 0.2393 -0.0659 -0.0472 0.0793 0.5914 -0.0055 -0.0017 1.3733 0.0690 82 O23 2pz 0.3171 0.1850 -0.1110 0.1614 0.0987 -0.1760 -0.8608 0.9932 0.0167 0.0849 83 O23 2pz -0.6807 -0.5072 0.1908 -0.3396 -0.0664 0.3051 1.4203 -1.9116 -0.0320 -0.0488 84 O23 2pz -0.3029 -0.2713 0.1183 -0.2972 -0.1734 -0.2440 -3.0596 1.1816 0.1298 0.6830 85 O23 3d2- -0.0532 -0.0244 -0.0698 -0.0590 0.0050 0.0691 -0.0134 0.0131 0.0967 -0.1924 86 O23 3d1- 0.0290 0.0476 0.0127 0.0203 -0.0328 -0.0253 -0.0422 0.1405 -0.0194 0.2513 87 O23 3d0 0.0461 0.0270 0.0074 -0.0183 -0.0367 -0.0596 -0.0018 0.0007 -0.0175 -0.4768 88 O23 3d1+ 0.0273 0.0071 0.0040 0.0003 -0.0326 -0.0198 -0.0297 0.0379 -0.0115 0.1340 89 O23 3d2+ 0.0331 -0.0141 -0.0716 -0.0684 -0.0062 -0.0318 0.0037 0.0049 -0.0557 0.1171 90 N12 1s 0.0085 0.0102 -0.0053 0.0191 0.0123 -0.0109 -0.0002 -0.0073 -0.0103 -0.0006 91 N12 2px 0.2149 -0.9639 -0.2039 0.3595 -0.5048 0.1440 0.0785 0.2319 0.0570 0.0093 92 N12 2px -0.4448 1.1264 0.1020 -0.4158 0.4976 -0.2090 -0.1260 -0.0240 -0.1601 0.0172 93 N12 2py -0.2031 0.6421 -0.3713 0.3098 -0.0761 -0.0739 0.0416 -0.0601 0.1097 0.0144 94 N12 2py 0.1804 -0.6298 0.5398 -0.2307 -0.0267 -0.0338 -0.2489 -0.0989 -0.2921 0.0372 95 N12 2pz 0.0449 -0.1136 0.7376 -0.8401 0.1113 -0.0025 -0.1761 0.0011 -0.0368 0.0066 96 N12 2pz 0.0966 0.3584 -1.0272 1.0394 -0.1455 -0.0804 -0.0279 -0.1662 0.2906 0.0936 97 N3 1s -0.0039 -0.0084 -0.0127 -0.0017 -0.0030 0.0124 -0.0007 0.0063 -0.0041 -0.0001 98 N3 2px -0.2038 0.0660 0.1220 -0.0952 -0.7294 -0.0092 0.0709 0.1110 -0.0900 -0.0113 99 N3 2px 0.3574 0.1026 -0.0010 0.1639 0.5517 -0.1327 0.0534 -0.1941 0.1864 -0.0181 100 N3 2pz -0.0800 0.0302 0.1181 -0.0479 -0.2424 -0.0371 -0.0038 0.0284 -0.0114 0.0009 101 N3 2pz 0.1477 -0.2031 -0.2199 0.2737 0.3396 0.0763 -0.0657 0.1917 0.1410 0.0557 102 N45 1s -0.0090 -0.0031 0.0079 0.0109 -0.0003 -0.0126 0.0034 0.0034 -0.0129 -0.0022 103 N45 2px 0.1300 0.3634 -0.0550 0.0607 -0.0680 0.1056 -0.0553 -0.1391 0.0712 -0.0647 104 N45 2px 0.0444 -0.5843 -0.0604 -0.1611 0.1335 -0.1360 0.0910 -0.0736 -0.1910 -0.0843 105 N45 2py -0.1457 -0.1968 -0.1136 -0.0050 0.0094 -0.0108 -0.0323 0.0448 0.1134 -0.1121 106 N45 2py 0.3613 0.4288 0.2077 0.2703 -0.0571 -0.1283 0.3147 0.0855 -0.3092 -0.1517 107 N45 2pz -0.2681 -0.0390 -0.0994 0.1584 -0.0244 -0.0257 -0.1554 0.0004 0.0102 0.0841 108 N45 2pz 0.5597 0.1581 0.1787 -0.0657 -0.0181 0.0094 -0.0155 -0.1536 -0.2408 -0.0521 109 N6 1s -0.0078 0.0023 -0.0091 -0.0075 0.0029 0.0120 -0.0032 -0.0041 -0.0055 -0.0006 110 N6 2px 0.3909 0.0405 -0.0125 -0.0858 -0.0337 0.0355 -0.0061 -0.0380 -0.0678 0.0673 111 N6 2px -0.4413 -0.0305 0.0987 0.1407 -0.0287 -0.1576 -0.0506 0.1083 0.1762 0.0764 112 N6 2pz -0.5751 -0.0221 -0.0973 0.0499 0.0594 0.0181 -0.0618 0.0257 0.0079 0.0416 113 N6 2pz 0.8063 -0.0200 0.0463 -0.1483 -0.0608 -0.0661 0.0178 0.1935 -0.1328 -0.0216 Orbital 81 82 83 Energy 2.2019 2.2426 2.2559 1 FE1 1s 0.0012 0.0059 -0.1331 2 FE1 1s 0.0045 0.0211 -0.4831 3 FE1 1s -0.0037 -0.0102 0.2458 4 FE1 1s -0.0088 -0.0577 0.9241 5 FE1 1s 0.1064 -0.1700 4.0441 6 FE1 1s 0.0065 -0.0175 0.3703 7 FE1 2px -0.0418 -0.0125 0.0000 8 FE1 2px -0.3321 -0.0991 -0.0001 9 FE1 2px 0.4138 0.1138 -0.0003 10 FE1 2px -1.0171 0.0038 0.0008 11 FE1 2px -0.2961 0.0003 -0.0002 12 FE1 2pz 0.0011 0.0052 -0.1029 13 FE1 2pz 0.0089 0.0414 -0.8170 14 FE1 2pz -0.0097 -0.0515 1.0278 15 FE1 2pz 0.0001 0.1006 -1.9964 16 FE1 2pz -0.0234 0.0536 -1.1766 17 FE1 3d0 -0.0012 -0.0004 -0.0056 18 FE1 3d0 0.0052 -0.0030 0.0975 19 FE1 3d0 -0.0173 -0.0263 0.3932 20 FE1 3d1+ -0.0521 -0.0455 -0.0026 21 FE1 3d1+ 0.2521 0.0824 0.0069 22 FE1 3d1+ 0.3270 -0.1738 -0.0130 23 FE1 3d2+ 0.0241 -0.0096 -0.0020 24 FE1 3d2+ -0.1192 0.0515 0.0067 25 FE1 3d2+ -0.1737 0.1142 0.0065 26 FE1 4f0 0.0002 0.0000 -0.0040 27 FE1 4f1+ 0.0120 -0.0036 -0.0005 28 FE1 4f2+ -0.0119 0.0088 0.0004 29 FE1 4f3+ 0.0001 0.0006 -0.0143 30 FE2 1s 0.0014 -0.0049 0.0664 31 FE2 1s 0.0060 -0.0191 0.2555 32 FE2 1s -0.0064 0.0130 -0.1700 33 FE2 1s 0.0151 0.0193 -0.3926 34 FE2 1s -0.1092 0.1798 -4.0423 35 FE2 1s -0.0061 0.0195 -0.4283 36 FE2 2px 0.1226 0.0057 0.0016 37 FE2 2px 0.9887 0.0464 0.0131 38 FE2 2px -1.2493 -0.0656 -0.0169 39 FE2 2px 1.3044 0.2283 0.0218 40 FE2 2px 0.3913 0.0773 0.0053 41 FE2 2pz -0.0017 0.0022 -0.0394 42 FE2 2pz -0.0135 0.0181 -0.3180 43 FE2 2pz 0.0168 -0.0251 0.4386 44 FE2 2pz -0.0066 0.0879 -1.5431 45 FE2 2pz -0.0250 0.0597 -1.3096 46 FE2 3d0 0.0009 -0.0015 0.0329 47 FE2 3d0 -0.0042 0.0081 -0.1849 48 FE2 3d0 0.0434 0.0382 -0.3213 49 FE2 3d1+ -0.0187 0.0313 0.0021 50 FE2 3d1+ 0.0504 -0.0386 -0.0039 51 FE2 3d1+ 0.3467 0.2037 0.0043 52 FE2 3d2+ -0.0541 -0.0198 -0.0011 53 FE2 3d2+ 0.1326 0.0835 0.0033 54 FE2 3d2+ 0.5156 0.2066 0.0282 55 FE2 4f0 -0.0001 -0.0002 0.0082 56 FE2 4f1+ -0.0016 -0.0059 -0.0004 57 FE2 4f2+ -0.0116 -0.0135 -0.0006 58 FE2 4f3+ -0.0002 -0.0002 0.0016 59 H1 1s 0.1078 0.0101 0.0195 60 H1 1s 0.1999 0.2828 -0.0147 61 H23 1s -0.1169 -0.0200 0.0296 62 H23 1s -0.2105 -0.2740 -0.0948 63 O1 1s -0.0768 -0.7816 -0.1827 64 O1 1s -0.2851 -1.1976 -0.3169 65 O1 2px 0.1572 -0.0313 0.0058 66 O1 2px -0.3880 -0.0059 0.0345 67 O1 2px -0.2025 -0.2525 0.0888 68 O1 2pz -0.0206 0.0035 -0.0147 69 O1 2pz 0.3106 0.0294 -0.0664 70 O1 2pz 0.6516 0.0920 -0.3119 71 O1 3d0 -0.2079 0.3849 -0.2527 72 O1 3d1+ -0.2518 -0.0484 0.2785 73 O1 3d2+ -0.0826 0.2882 -0.1324 74 O23 1s 0.0915 0.7918 -0.2147 75 O23 1s 0.3106 1.2138 -0.3907 76 O23 2px 0.0711 0.0006 -0.0037 77 O23 2px -0.1707 -0.0835 -0.0493 78 O23 2px -0.0961 0.0303 -0.1064 79 O23 2py 0.1513 -0.0307 -0.0050 80 O23 2py -0.3792 0.0278 -0.0838 81 O23 2py -0.1910 -0.2859 -0.2139 82 O23 2pz 0.0187 -0.0013 -0.0319 83 O23 2pz -0.3079 -0.0193 -0.1331 84 O23 2pz -0.7450 -0.0767 -0.6708 85 O23 3d2- 0.1356 0.2328 -0.2314 86 O23 3d1- 0.0653 0.0474 -0.4807 87 O23 3d0 0.2248 -0.3368 -0.5397 88 O23 3d1+ -0.6124 -0.0901 -0.2810 89 O23 3d2+ 0.0546 0.9222 0.2016 90 N12 1s 0.0013 -0.0005 -0.0023 91 N12 2px 0.0350 -0.0112 -0.0583 92 N12 2px -0.0137 0.0011 -0.0534 93 N12 2py -0.0182 0.0013 -0.1010 94 N12 2py 0.0040 0.0295 -0.0834 95 N12 2pz 0.0024 -0.0160 -0.0588 96 N12 2pz -0.0545 0.0684 0.0083 97 N3 1s -0.0011 0.0004 -0.0015 98 N3 2px 0.0005 -0.0130 0.0649 99 N3 2px 0.0060 0.0232 0.0470 100 N3 2pz -0.0008 0.0206 -0.0282 101 N3 2pz 0.0505 -0.0686 -0.0032 102 N45 1s -0.0002 -0.0014 0.0030 103 N45 2px 0.0102 -0.0175 0.0332 104 N45 2px -0.2376 -0.0389 0.0555 105 N45 2py 0.0438 -0.0046 0.0583 106 N45 2py 0.1636 0.0506 0.1218 107 N45 2pz -0.0422 0.0163 -0.0430 108 N45 2pz -0.0036 -0.0537 -0.0489 109 N6 1s 0.0009 0.0013 0.0013 110 N6 2px 0.0433 -0.0055 -0.0343 111 N6 2px -0.0022 0.0257 -0.0587 112 N6 2pz 0.0372 -0.0144 -0.0208 113 N6 2pz 0.0281 0.0693 -0.0238 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2616 -2.9766 -1.5358 -0.9139 -0.8375 -0.7866 -0.7711 -0.7366 -0.7158 -1.1273 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 0.0096 -0.0018 0.0056 -0.0002 -0.0001 2 FE1 2py -0.0006 0.7332 -0.0310 0.0392 -0.0110 0.0680 -0.0127 0.0398 -0.0013 -0.0010 3 FE1 2py 0.0000 0.3968 -0.0109 0.0168 -0.0103 0.0320 -0.0140 0.0478 -0.0015 -0.0020 4 FE1 2py -0.0043 0.0064 0.0156 -0.0049 0.0449 -0.0866 -0.0354 -0.0083 0.0033 0.0406 5 FE1 2py 0.0000 0.0004 -0.0018 -0.0109 -0.0364 -0.0579 0.1196 -0.2322 0.0064 -0.0063 6 FE1 3d2- -0.0001 0.0003 -0.0085 0.0136 0.0060 0.0257 0.0524 -0.0184 -0.0015 -0.0247 7 FE1 3d2- -0.0001 0.0006 -0.0061 0.0025 0.0043 0.0097 0.0480 -0.0296 -0.0006 -0.0126 8 FE1 3d2- 0.0036 -0.0006 -0.0057 0.0304 0.0719 0.0079 -0.0223 -0.0805 0.0037 0.0383 9 FE1 3d1- -0.0001 0.0000 -0.0128 0.0399 -0.0051 0.0307 0.0236 -0.0488 0.0011 0.0095 10 FE1 3d1- 0.0011 0.0010 -0.0105 0.0180 -0.0049 0.0146 0.0263 -0.0662 0.0016 0.0016 11 FE1 3d1- -0.0006 0.0001 0.0043 -0.0105 -0.0494 -0.0041 0.1410 -0.2030 0.0022 -0.0482 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 -0.0004 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0008 -0.0003 -0.0010 -0.0016 -0.0012 0.0001 -0.0001 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0002 15 FE2 2py -0.1127 -0.0001 -0.0048 0.0069 -0.0095 -0.0081 -0.0017 0.0004 0.0002 0.0023 16 FE2 2py -0.7495 -0.0010 -0.0339 0.0497 -0.0685 -0.0586 -0.0123 0.0032 0.0014 0.0172 17 FE2 2py -0.3820 -0.0006 -0.0083 0.0115 -0.0471 -0.0179 0.0042 0.0094 0.0007 -0.0082 18 FE2 2py 0.0044 0.0001 0.0328 -0.0684 0.0566 0.1131 0.0751 -0.0545 -0.0120 -0.0426 19 FE2 2py 0.0006 0.0000 -0.0010 0.0121 0.2614 0.0443 -0.1143 0.0016 0.0008 0.0637 20 FE2 3d2- -0.0012 0.0001 -0.0141 0.0407 0.0644 -0.0799 0.0116 0.0337 -0.0022 -0.5499 21 FE2 3d2- 0.0000 -0.0001 -0.0110 0.0232 0.0628 -0.0463 0.0011 0.0252 -0.0010 -0.1086 22 FE2 3d2- -0.0045 -0.0008 -0.0015 0.0201 0.0779 -0.0367 0.0392 -0.0868 -0.0028 0.0396 23 FE2 3d1- 0.0032 0.0001 0.0217 -0.0931 -0.0684 0.0462 0.0597 0.0120 -0.0034 0.7297 24 FE2 3d1- 0.0017 0.0005 0.0168 -0.0540 -0.0805 0.0190 0.0506 0.0095 -0.0022 0.1476 25 FE2 3d1- 0.0005 -0.0004 0.0070 -0.0480 -0.1811 0.0051 0.1511 -0.0518 -0.0125 -0.1166 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0002 0.0001 0.0020 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0013 -0.0008 -0.0019 0.0016 0.0012 -0.0001 0.0010 28 FE2 4f1- -0.0005 0.0000 0.0006 -0.0017 0.0005 -0.0007 -0.0004 0.0001 0.0000 -0.0006 29 H23 1s -0.0006 0.0001 -0.1613 -0.3177 0.0261 -0.0117 -0.0670 -0.0406 0.0028 -0.0422 30 H23 1s -0.0034 0.0007 -0.0177 -0.1331 -0.1338 0.0113 -0.0480 0.1167 -0.0077 -0.0769 31 O1 2py -0.0006 0.0006 0.0039 -0.0665 0.1328 -0.1110 0.3904 0.2241 0.3346 0.0056 32 O1 2py -0.0010 0.0011 0.0009 -0.0503 0.0975 -0.0927 0.3211 0.1992 0.2843 0.0037 33 O1 2py -0.0007 -0.0003 0.0007 -0.0157 -0.1134 -0.0049 0.0538 0.1745 0.0770 -0.0414 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0015 -0.0001 -0.0001 0.0015 0.0012 0.0034 0.0003 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0010 0.0003 -0.0015 -0.0019 -0.0018 -0.0001 36 O23 1s -0.0039 0.0055 0.6237 -0.0915 -0.0240 -0.0180 -0.0531 0.0056 0.0038 -0.0740 37 O23 1s 0.0095 -0.0068 -0.7405 0.1440 -0.0620 0.0398 0.1274 0.1306 -0.0156 0.0992 38 O23 2px 0.0030 -0.0029 0.0208 0.3971 -0.1308 0.1162 -0.2298 -0.1236 0.6341 0.0494 39 O23 2px 0.0009 -0.0025 0.0027 0.3269 -0.1244 0.1015 -0.1849 -0.0894 0.5309 0.0494 40 O23 2px 0.0000 -0.0002 0.0102 0.0646 -0.0169 0.0131 -0.0413 -0.0533 0.1415 0.0254 41 O23 2py 0.0038 -0.0040 0.0448 0.5597 0.0331 -0.0308 0.3041 0.1457 -0.3738 0.0973 42 O23 2py 0.0004 -0.0020 0.0099 0.4689 -0.0315 -0.0197 0.2525 0.1675 -0.3187 0.0942 43 O23 2py -0.0047 -0.0010 0.0210 0.0846 -0.2268 0.0150 0.0223 0.2414 -0.0952 -0.0416 44 O23 2pz -0.0045 -0.0047 0.0076 -0.0639 -0.0183 0.7532 0.2561 -0.0671 -0.0106 -0.1503 45 O23 2pz -0.0063 -0.0047 0.0090 -0.0417 0.0248 0.6280 0.1682 -0.0191 -0.0062 -0.1319 46 O23 2pz -0.0079 0.0012 0.0024 -0.0196 -0.2005 0.0376 0.2656 -0.1897 -0.0008 -0.0961 47 O23 3d2- 0.0009 -0.0011 -0.0217 -0.0160 0.0005 -0.0009 -0.0015 -0.0004 -0.0041 -0.0031 48 O23 3d1- -0.0015 -0.0017 0.0015 -0.0036 0.0046 0.0016 -0.0051 0.0023 0.0023 0.0035 49 O23 3d0 0.0007 -0.0008 0.0073 0.0165 -0.0023 -0.0051 0.0029 0.0046 -0.0005 0.0031 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0024 0.0039 0.0014 -0.0008 0.0033 -0.0038 0.0019 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0115 -0.0005 0.0004 0.0022 0.0011 -0.0058 0.0022 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0053 -0.0243 0.0546 -0.1265 0.0033 -0.0015 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0164 0.0643 -0.1351 0.3182 -0.0064 0.0023 54 N12 2px -0.0014 -0.0011 0.0031 -0.0121 -0.0282 0.0589 -0.1280 0.3207 -0.0124 -0.0080 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0281 0.1041 -0.2340 0.5424 -0.0155 0.0054 56 N12 2py -0.0005 -0.0037 -0.0038 -0.0038 -0.0335 0.1397 -0.2940 0.6798 -0.0163 0.0078 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0056 -0.0251 0.0921 -0.1972 0.4500 -0.0117 0.0037 58 N12 2pz 0.0000 -0.0023 -0.0021 0.0006 -0.0075 0.0890 -0.2461 0.5333 -0.0131 0.0184 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0034 0.0000 -0.0037 0.0013 0.0007 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0096 0.0205 -0.0354 0.0627 -0.0032 0.0103 61 N45 1s -0.0020 0.0000 -0.0008 0.0157 0.1304 0.0122 -0.0410 -0.0123 0.0018 0.0282 62 N45 2px 0.0012 0.0000 0.0005 -0.0370 -0.3264 -0.0364 0.0992 0.0334 -0.0014 -0.0796 63 N45 2px 0.0034 0.0004 0.0012 -0.0353 -0.3259 -0.0190 0.0782 0.0488 -0.0003 -0.0961 64 N45 2py 0.0019 0.0000 0.0016 -0.0647 -0.5598 -0.0531 0.1705 0.0545 -0.0090 -0.1385 65 N45 2py 0.0053 -0.0002 -0.0044 -0.0702 -0.7168 -0.0801 0.2144 0.0686 -0.0117 -0.2119 66 N45 2pz -0.0019 0.0000 -0.0006 0.0506 0.4597 0.0471 -0.1324 -0.0427 0.0055 0.1111 67 N45 2pz -0.0010 0.0002 -0.0044 0.0645 0.4929 0.0417 -0.2024 -0.0330 0.0132 0.1709 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 0.0050 -0.0009 -0.0016 0.0017 0.0000 69 N6 2py -0.0008 -0.0005 -0.0032 -0.0031 -0.0654 -0.0232 0.0363 -0.0078 -0.0012 -0.0208 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1962 -0.8476 -0.8969 -0.1612 -0.1331 -0.0814 -0.0547 -0.0262 -0.0185 -0.0169 1 FE1 2py -0.0007 0.0013 -0.0001 -0.0020 0.0018 -0.0025 -0.0002 0.0014 0.0004 0.0008 2 FE1 2py -0.0051 0.0097 -0.0004 -0.0143 0.0127 -0.0177 -0.0016 0.0099 0.0031 0.0057 3 FE1 2py -0.0017 -0.0065 0.0013 0.0075 0.0009 -0.0150 0.0035 0.0132 0.0031 -0.0020 4 FE1 2py 0.0028 -0.0284 0.0066 -0.2760 0.0476 0.5119 0.1526 -0.2670 -0.0071 0.1360 5 FE1 2py -0.0044 0.0568 -0.0134 0.2840 -2.2799 -0.3503 -1.1341 -0.3464 0.0633 0.4580 6 FE1 3d2- 0.0056 -0.3264 0.8199 0.0137 0.0014 0.0167 0.0161 0.0086 -0.0228 -0.0466 7 FE1 3d2- 0.0027 -0.0901 0.2508 0.0144 -0.0108 -0.0232 -0.0136 -0.0095 -0.0160 -0.0295 8 FE1 3d2- -0.0035 0.0462 -0.0034 -0.0872 0.2679 0.4806 0.3245 0.4532 0.0659 0.0033 9 FE1 3d1- -0.0277 -0.8290 -0.3061 0.0051 0.0224 0.0227 0.0263 0.0004 0.0198 0.0429 10 FE1 3d1- -0.0118 -0.2580 -0.1046 0.0169 -0.0002 -0.0105 0.0015 0.0000 0.0155 0.0301 11 FE1 3d1- 0.0026 0.1037 -0.0269 0.0486 0.3224 -0.2286 0.0466 -0.0851 -0.0685 -0.1201 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0001 0.0005 13 FE1 4f2- -0.0001 -0.0004 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0007 0.0016 14 FE1 4f1- -0.0001 0.0002 0.0001 0.0000 0.0000 0.0003 0.0002 0.0008 -0.0002 -0.0003 15 FE2 2py -0.0005 0.0001 0.0008 -0.0035 -0.0005 -0.0021 -0.0017 0.0036 0.0022 0.0033 16 FE2 2py -0.0037 0.0006 0.0055 -0.0256 -0.0037 -0.0154 -0.0125 0.0266 0.0163 0.0241 17 FE2 2py 0.0013 -0.0011 0.0015 0.0078 -0.0100 -0.0036 -0.0032 -0.0007 0.0108 0.0175 18 FE2 2py 0.0077 0.0351 -0.0243 -0.2551 0.2273 0.3906 0.3075 0.0202 -0.1675 -0.3312 19 FE2 2py -0.0012 -0.0084 0.0069 1.5483 1.4963 -1.0232 0.0480 1.6653 0.0230 -0.3990 20 FE2 3d2- -0.7252 0.0170 -0.0048 0.0070 -0.0011 0.0457 -0.0312 -0.0224 0.0037 0.0072 21 FE2 3d2- -0.1654 -0.0019 0.0004 0.0110 0.0172 -0.0103 -0.0041 -0.0038 0.0005 -0.0108 22 FE2 3d2- 0.0126 0.0358 -0.0066 -0.0910 -0.3004 0.2331 0.0253 0.1415 0.0061 0.2227 23 FE2 3d1- -0.5473 0.0143 0.0284 0.0206 0.0244 -0.0073 -0.0330 -0.0217 -0.0063 -0.0083 24 FE2 3d1- -0.1243 0.0029 0.0022 -0.0242 0.0079 0.0446 -0.0070 -0.0152 0.0016 0.0011 25 FE2 3d1- 0.0229 0.0406 -0.0229 0.2564 0.1612 -0.1681 0.0513 0.2888 -0.0518 -0.0100 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0005 -0.0002 0.0019 -0.0008 27 FE2 4f2- 0.0009 0.0001 0.0000 0.0004 0.0006 0.0010 -0.0010 -0.0023 -0.0010 -0.0008 28 FE2 4f1- 0.0005 -0.0001 0.0002 0.0000 0.0001 0.0009 -0.0005 0.0016 0.0006 0.0007 29 H23 1s 0.0096 -0.0378 -0.0036 0.0002 0.0089 -0.0584 -0.0727 -0.0235 -0.0233 -0.0396 30 H23 1s 0.0102 -0.0698 0.0048 -0.2543 0.0221 0.7117 0.5335 -0.2575 0.0443 0.1010 31 O1 2py 0.0626 -0.0131 -0.0477 -0.0487 0.0290 0.0705 -0.0309 0.0828 -0.0492 -0.0030 32 O1 2py 0.0592 -0.0171 -0.0481 -0.0075 0.0242 0.0972 -0.0317 0.1543 -0.0896 -0.0053 33 O1 2py 0.0075 -0.0435 -0.0033 -0.3158 0.1392 -0.2479 0.1265 -1.0522 0.3579 -0.1051 34 O1 3d2- 0.0004 -0.0004 -0.0013 -0.0014 0.0005 -0.0029 -0.0018 -0.0012 0.0024 0.0004 35 O1 3d1- 0.0001 0.0002 0.0013 -0.0002 -0.0016 0.0012 -0.0040 -0.0006 0.0003 0.0060 36 O23 1s 0.0045 -0.0717 0.0125 -0.0532 0.0274 -0.0831 -0.0764 0.0301 -0.0027 -0.0046 37 O23 1s 0.0035 0.1203 -0.0307 0.3586 -0.1417 0.0151 0.0761 -0.0359 -0.0281 -0.0131 38 O23 2px -0.0647 0.0528 0.0399 0.0081 -0.0013 -0.1377 -0.0491 -0.0800 -0.0893 0.0013 39 O23 2px -0.0612 0.0662 0.0385 -0.0778 0.0226 -0.1158 -0.0558 -0.1524 -0.1804 0.0103 40 O23 2px -0.0027 0.0399 0.0049 -0.2967 -0.0245 1.6643 1.1083 0.3630 0.7108 0.1383 41 O23 2py 0.0156 0.0652 -0.0262 -0.0952 0.0592 -0.1078 -0.1632 -0.0209 -0.0080 -0.1031 42 O23 2py 0.0151 0.0801 -0.0294 -0.1735 0.0896 -0.0421 -0.2035 -0.0734 -0.0157 -0.1810 43 O23 2py 0.0083 -0.0172 -0.0001 -1.0462 0.2416 2.5939 2.3976 -0.8880 0.0129 0.7718 44 O23 2pz -0.0352 0.0959 -0.0589 -0.0655 -0.0877 -0.0184 -0.0153 0.1066 0.0133 -0.0206 45 O23 2pz -0.0346 0.0979 -0.0578 -0.0883 -0.1032 -0.0035 -0.0285 0.1402 0.0290 -0.0290 46 O23 2pz 0.0032 0.0974 -0.0334 -0.0202 -1.0339 -0.0624 -0.4434 -1.0890 0.0363 0.8724 47 O23 3d2- 0.0010 -0.0032 -0.0009 0.0039 -0.0021 0.0021 0.0031 -0.0041 -0.0014 0.0015 48 O23 3d1- -0.0005 -0.0045 0.0016 -0.0004 -0.0029 0.0009 -0.0002 0.0021 0.0028 -0.0014 49 O23 3d0 -0.0006 0.0017 0.0022 -0.0069 0.0024 -0.0038 0.0008 0.0039 0.0024 0.0048 50 O23 3d1+ -0.0003 -0.0027 -0.0006 0.0000 0.0001 -0.0012 0.0045 0.0020 -0.0060 -0.0028 51 O23 3d2+ -0.0001 0.0015 -0.0009 -0.0038 0.0018 -0.0043 -0.0036 0.0023 -0.0022 0.0019 52 N12 1s -0.0016 0.0202 -0.0035 -0.0114 0.0135 -0.0066 0.0036 0.0000 0.0029 0.0095 53 N12 2px 0.0033 -0.0589 0.0186 -0.0025 0.0426 -0.0219 0.0216 -0.0683 0.0929 0.1662 54 N12 2px 0.0039 -0.0966 0.0144 0.0017 0.1326 -0.1727 -0.0104 -0.3076 0.2302 0.5242 55 N12 2py 0.0055 -0.1057 0.0204 0.0210 -0.0073 0.0378 0.0296 -0.0088 -0.0108 -0.0253 56 N12 2py 0.0059 -0.1999 0.0406 -0.0507 0.2001 0.1759 0.1371 -0.0980 -0.0088 -0.0546 57 N12 2pz 0.0035 -0.0880 0.0125 -0.0057 0.0241 0.0428 0.0216 0.0701 -0.0782 -0.1594 58 N12 2pz 0.0040 -0.1633 0.0371 -0.0823 0.1618 0.2147 0.1089 0.1903 -0.2095 -0.4753 59 N3 2py -0.0001 -0.0018 -0.0057 0.0113 -0.0358 0.0310 -0.0054 0.0352 -0.0489 -0.1265 60 N3 2py -0.0007 -0.0159 0.0079 -0.0277 0.0028 0.2215 0.0800 0.1724 -0.1521 -0.3542 61 N45 1s -0.0038 -0.0007 0.0030 -0.0258 -0.0059 -0.0046 0.0041 0.0140 0.0071 0.0075 62 N45 2px 0.0061 0.0001 -0.0065 -0.0471 -0.0479 -0.0806 0.1570 0.0003 0.2585 -0.1579 63 N45 2px 0.0083 -0.0085 -0.0052 -0.1636 -0.0862 -0.2680 0.5179 -0.0192 0.7893 -0.5852 64 N45 2py 0.0166 0.0022 -0.0120 0.0399 -0.0013 0.0599 0.0710 -0.2512 -0.2252 -0.0103 65 N45 2py 0.0204 0.0046 -0.0169 -0.1058 -0.0605 0.2038 0.3109 -0.8061 -0.7425 -0.1206 66 N45 2pz -0.0154 -0.0009 0.0080 0.0051 -0.0116 -0.1284 0.2210 -0.1101 -0.0662 -0.1123 67 N45 2pz -0.0172 -0.0149 0.0185 0.0273 0.0369 -0.2549 0.6532 -0.3393 -0.1710 -0.3662 68 N6 2py 0.0030 0.0009 -0.0003 0.0583 0.0436 0.1142 -0.1002 -0.1555 0.1199 -0.1105 69 N6 2py 0.0026 0.0093 -0.0037 0.0833 0.0566 0.3978 -0.2840 -0.4630 0.3715 -0.3197 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0055 0.0267 0.0352 0.0712 0.0791 0.1091 0.1434 0.1926 0.2276 0.2483 1 FE1 2py 0.0034 0.0010 0.0014 -0.0042 -0.0014 -0.0021 0.0157 -0.0082 -0.0037 0.0018 2 FE1 2py 0.0248 0.0075 0.0098 -0.0302 -0.0105 -0.0154 0.1140 -0.0600 -0.0271 0.0129 3 FE1 2py -0.0139 -0.0002 0.0124 -0.0382 -0.0198 -0.0058 0.0927 -0.0478 -0.0486 0.0236 4 FE1 2py 0.2770 0.0042 -0.4152 0.8150 0.3601 0.2683 -1.4004 0.5200 0.7627 -0.5081 5 FE1 2py 1.6927 0.3765 -0.1022 0.3676 0.6524 -0.7913 0.5201 -0.2197 -0.5751 0.1529 6 FE1 3d2- -0.0133 -0.0106 -0.0321 0.0077 0.0011 -0.0005 0.0326 -0.0282 -0.0288 -0.0904 7 FE1 3d2- -0.0170 -0.0093 -0.0585 0.0087 0.0059 -0.0211 -0.0084 0.0259 -0.0599 -0.1260 8 FE1 3d2- 0.0654 0.0344 0.9678 -0.2915 -0.2655 0.3265 -0.4016 -0.1056 0.5751 2.7194 9 FE1 3d1- 0.0183 0.0073 0.0027 -0.0010 0.0033 -0.0127 0.0451 0.0006 -0.0246 0.0819 10 FE1 3d1- 0.0104 0.0077 0.0312 -0.0166 -0.0036 -0.0128 -0.0454 0.0366 0.0084 0.0979 11 FE1 3d1- -0.2972 -0.0778 -0.7077 0.1509 0.1508 -0.0721 0.0794 0.3731 -0.5826 -1.9090 12 FE1 4f3- 0.0006 -0.0016 -0.0004 0.0003 0.0016 0.0001 0.0006 0.0000 -0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0006 -0.0008 0.0004 -0.0002 0.0000 0.0012 -0.0008 -0.0023 0.0000 14 FE1 4f1- 0.0012 0.0000 -0.0010 -0.0002 -0.0002 0.0001 0.0011 0.0014 -0.0025 0.0006 15 FE2 2py 0.0044 0.0000 0.0056 0.0062 -0.0050 0.0172 0.0057 0.0010 -0.0006 -0.0069 16 FE2 2py 0.0325 0.0000 0.0416 0.0456 -0.0366 0.1269 0.0422 0.0072 -0.0041 -0.0512 17 FE2 2py 0.0271 -0.0015 0.0118 0.0266 -0.0300 0.0739 0.0320 0.0168 -0.0229 -0.0296 18 FE2 2py -0.6990 -0.0171 -0.1523 -0.8598 0.3684 -1.5737 -0.5065 -0.4091 0.5116 0.5603 19 FE2 2py -0.2096 -0.1080 1.4574 -0.1948 -0.3393 0.4168 -0.4507 0.6057 0.0112 0.1962 20 FE2 3d2- -0.0166 -0.0057 0.0192 -0.0095 -0.0333 0.0384 -0.0271 -0.0723 -0.0384 0.0028 21 FE2 3d2- -0.0325 -0.0100 0.0183 -0.0318 -0.0370 0.0056 -0.0522 -0.0408 -0.0509 0.0376 22 FE2 3d2- 0.7274 0.2120 -0.6157 0.6173 0.9922 -0.7568 1.1232 1.9011 0.8456 -0.9105 23 FE2 3d1- -0.0151 0.0001 -0.0139 -0.0131 0.0069 -0.0297 -0.0234 -0.0771 0.0053 0.0150 24 FE2 3d1- -0.0062 -0.0062 0.0300 -0.0045 -0.0438 0.0646 0.0045 -0.0604 -0.0255 -0.0136 25 FE2 3d1- 0.3178 0.1199 -0.2422 0.4921 0.7568 -0.4111 0.4814 1.4033 0.8863 -0.7154 26 FE2 4f3- 0.0004 0.0008 -0.0010 0.0005 0.0012 -0.0001 0.0001 0.0002 -0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 -0.0001 0.0003 0.0011 -0.0018 -0.0011 -0.0007 0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0002 0.0007 -0.0007 -0.0015 0.0013 0.0006 0.0018 -0.0023 0.0011 29 H23 1s 0.0082 0.0051 0.0466 0.0345 0.0297 0.0134 0.0039 -0.1615 0.2281 -0.0981 30 H23 1s -0.2064 0.0197 -0.0541 0.0990 0.1302 0.2353 0.0925 -2.1644 3.3517 -0.9734 31 O1 2py 0.0590 0.0548 0.0786 -0.0174 0.0462 0.0307 0.0003 -0.0968 -0.1022 -0.0914 32 O1 2py 0.0856 0.1159 0.1937 -0.0806 0.1201 0.0710 -0.0509 -0.2271 -0.2843 -0.2254 33 O1 2py -1.0294 -0.8653 -1.1593 0.2223 -1.7694 0.3029 0.1808 -0.8076 -0.2153 -0.7386 34 O1 3d2- 0.0000 -0.0033 -0.0013 0.0017 -0.0097 0.0054 0.0080 -0.0103 -0.0054 -0.0083 35 O1 3d1- -0.0024 -0.0038 0.0031 0.0013 -0.0012 0.0062 -0.0062 -0.0014 0.0003 0.0072 36 O23 1s 0.0612 0.0137 0.0522 0.0135 -0.0019 0.0385 0.0657 -0.0785 0.0297 -0.0430 37 O23 1s -0.1495 -0.0243 -0.2693 -0.0621 0.1659 -0.4792 -0.7358 0.6502 -0.3934 0.3059 38 O23 2px -0.0799 0.0921 -0.0390 -0.0515 0.1220 0.0315 -0.0293 -0.0043 0.2544 0.0513 39 O23 2px -0.1432 0.2317 -0.1382 -0.1264 0.4011 0.1011 -0.0529 -0.0579 0.7981 0.1256 40 O23 2px 0.7179 -0.9180 0.4215 1.3671 -1.0596 -1.4599 0.1507 0.0767 2.0807 0.3626 41 O23 2py 0.0495 -0.0360 0.1032 0.0704 0.0193 -0.0701 -0.0374 -0.1818 0.2743 -0.0809 42 O23 2py 0.0860 -0.0815 0.1836 0.2153 0.0650 -0.2010 -0.1686 -0.5081 0.8966 -0.2183 43 O23 2py -1.6179 0.3272 -1.7806 -1.0104 0.2886 1.4476 0.4610 -1.8041 2.5682 -0.9798 44 O23 2pz -0.1155 -0.0265 0.1260 -0.0472 -0.0734 0.0859 -0.0206 0.1547 0.0654 -0.1410 45 O23 2pz -0.1611 -0.0451 0.3058 -0.1705 -0.2218 0.1791 -0.0570 0.3607 0.1620 -0.3357 46 O23 2pz 2.2180 0.3620 -3.1492 3.5613 2.2773 0.0720 0.6888 0.5894 -0.4062 -2.1789 47 O23 3d2- -0.0045 0.0025 -0.0022 -0.0017 0.0037 0.0077 0.0026 -0.0122 0.0196 -0.0063 48 O23 3d1- -0.0060 0.0029 0.0050 -0.0110 -0.0049 -0.0074 0.0042 0.0040 0.0012 0.0005 49 O23 3d0 0.0067 0.0018 0.0000 0.0001 -0.0004 0.0034 0.0129 0.0155 0.0002 0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0000 -0.0094 0.0004 -0.0110 0.0098 0.0040 0.0006 -0.0076 51 O23 3d2+ 0.0005 0.0054 -0.0006 -0.0075 0.0025 0.0123 0.0070 -0.0062 -0.0200 -0.0065 52 N12 1s 0.0212 0.0066 0.0044 -0.0015 0.0095 -0.0273 0.0859 -0.0360 -0.0069 0.0124 53 N12 2px 0.0100 -0.2311 0.0621 -0.1272 0.1669 0.0055 -0.0271 0.0042 0.0090 -0.0964 54 N12 2px -0.0037 -0.7331 -0.0710 -0.4211 0.7366 -0.0148 -0.4701 0.3091 -0.1112 -1.4183 55 N12 2py -0.2557 0.1063 0.0743 0.2285 0.0140 -0.0281 0.0373 0.0187 0.0001 0.0031 56 N12 2py -0.7799 0.3330 0.1173 0.9870 0.0666 -0.0275 -0.4745 0.3817 0.0202 -0.1234 57 N12 2pz 0.1075 -0.0157 -0.1455 -0.1415 -0.1388 0.0928 -0.0229 -0.0112 0.1088 0.0544 58 N12 2pz 0.2862 -0.0600 -0.2526 -0.6570 -0.7126 0.5815 -0.8794 0.1153 0.6489 0.8115 59 N3 2py -0.0696 -0.1769 -0.0043 0.0500 0.1294 0.0934 0.0426 -0.0030 -0.0204 0.0841 60 N3 2py -0.1888 -0.5431 0.1527 0.1588 0.4668 0.4737 0.1681 -0.1111 0.0514 1.1680 61 N45 1s 0.0140 -0.0002 0.0493 0.0243 -0.0196 0.0746 0.0010 0.0241 0.0153 -0.0124 62 N45 2px 0.0133 0.0802 -0.0193 -0.0243 0.1115 0.0303 -0.0755 -0.0949 -0.0264 0.0236 63 N45 2px -0.2134 0.2709 0.0042 -0.4079 0.2685 -0.0145 -0.7311 -1.1261 -0.4513 0.5287 64 N45 2py 0.0443 -0.0299 0.0730 -0.0086 -0.0417 -0.0699 0.0176 0.0158 0.0038 0.0189 65 N45 2py -0.0041 -0.1368 0.1832 -0.2668 -0.1026 -0.7564 -0.0364 -0.0106 -0.0418 0.2617 66 N45 2pz 0.0895 0.0137 0.1987 -0.0085 -0.0050 0.0000 -0.0381 0.0171 -0.0811 0.0223 67 N45 2pz 0.2945 -0.0084 1.2722 -0.1054 -0.5248 0.7380 -0.3084 -0.3480 -0.4775 0.2645 68 N6 2py 0.0181 0.0571 0.0379 -0.0697 0.0410 0.0205 0.0679 0.0828 0.0035 -0.0163 69 N6 2py 0.1735 0.2725 0.0352 -0.1737 0.3754 -0.0215 0.5945 0.9428 0.3043 -0.3424 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2723 0.3498 0.7170 0.7845 0.8551 0.9914 1.1004 1.1981 1.2174 1.2319 1 FE1 2py 0.0016 -0.0182 0.0050 -0.0165 0.0099 0.0019 0.0027 0.0046 0.0054 0.0002 2 FE1 2py 0.0116 -0.1336 0.0376 -0.1234 0.0743 0.0144 0.0203 0.0346 0.0412 0.0017 3 FE1 2py -0.0035 -0.1371 -0.0176 0.0726 -0.0259 -0.0099 -0.0083 -0.0156 -0.0334 -0.0019 4 FE1 2py 0.8883 2.2609 0.3455 -0.2761 -0.1495 0.1693 0.1312 -0.3842 0.1220 0.0116 5 FE1 2py -0.3187 1.2149 -0.3805 0.5149 -0.3154 -0.2221 -0.0426 0.3926 -0.2061 -0.0170 6 FE1 3d2- -0.0426 0.0125 -0.0531 0.0092 -0.0778 -0.4543 0.2123 -0.1305 0.0871 0.0118 7 FE1 3d2- -0.0370 0.0177 0.1205 -0.1682 0.2321 0.9673 -0.4816 0.2479 -0.1761 -0.0241 8 FE1 3d2- 0.9939 -0.7588 0.2231 0.1991 -0.3994 -1.2116 0.5805 0.1292 -0.2040 -0.0417 9 FE1 3d1- -0.0346 0.0130 -0.0348 0.1987 0.0427 0.2789 -0.0489 -0.2450 0.1523 0.0263 10 FE1 3d1- -0.0191 0.0508 0.1186 -0.5859 0.0207 -0.5504 0.0742 0.5003 -0.3463 -0.0568 11 FE1 3d1- -0.1533 -2.2760 -0.4503 0.7746 -0.2073 0.7188 -0.2040 -0.0400 0.2724 0.0556 12 FE1 4f3- 0.0002 -0.0002 -0.0003 0.0003 -0.0003 0.0002 0.0001 -0.0001 0.0002 0.0001 13 FE1 4f2- 0.0017 -0.0038 -0.0009 0.0009 -0.0014 -0.0015 -0.0009 0.0004 -0.0023 -0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 0.0026 0.0012 0.0003 0.0014 0.0016 -0.0011 -0.0001 15 FE2 2py 0.0138 0.0133 -0.0191 -0.0047 0.0068 0.0063 0.0034 0.0062 0.0041 -0.0003 16 FE2 2py 0.1023 0.0993 -0.1447 -0.0360 0.0520 0.0483 0.0261 0.0480 0.0315 -0.0020 17 FE2 2py 0.0617 0.0693 0.0962 0.0245 -0.0382 -0.0272 -0.0463 -0.0535 -0.0188 0.0020 18 FE2 2py -0.6693 -2.1002 -0.4002 0.1986 0.0812 -0.1102 0.5556 -0.0669 0.0858 0.0141 19 FE2 2py -1.0299 -0.7931 0.6630 -0.1078 -0.3467 -0.1377 -0.2674 0.0516 -0.3030 -0.0110 20 FE2 3d2- -0.0421 0.0195 0.0231 -0.1433 -0.4115 0.2023 0.2496 0.0854 0.0412 0.0048 21 FE2 3d2- -0.0111 -0.0156 -0.1994 0.2783 1.0224 -0.4647 -0.6127 -0.2293 -0.0879 -0.0112 22 FE2 3d2- 1.2161 0.0174 0.1075 -0.1086 -1.5280 0.3489 0.2065 0.3944 0.6310 0.0562 23 FE2 3d1- 0.0298 -0.0191 -0.1953 -0.1352 -0.2491 -0.0614 -0.3864 -0.1546 0.1067 0.0100 24 FE2 3d1- 0.0323 0.0563 0.6442 0.3600 0.5056 0.1136 0.9560 0.3933 -0.2845 -0.0286 25 FE2 3d1- -1.2824 -1.8875 -0.9851 -0.2487 -0.6776 0.2443 -0.2072 0.0515 0.6526 0.0631 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0000 -0.0002 0.0002 -0.0002 0.0001 0.0007 -0.0047 27 FE2 4f2- -0.0036 -0.0019 -0.0015 0.0006 0.0018 0.0014 0.0034 0.0017 0.0030 0.0004 28 FE2 4f1- 0.0021 0.0024 0.0019 0.0015 -0.0002 0.0015 -0.0032 -0.0023 0.0016 0.0004 29 H23 1s 0.0194 -0.0062 -0.1361 -0.2541 0.0968 -0.0624 -0.5486 1.1910 -0.4697 -0.0391 30 H23 1s 1.0394 -0.4228 0.1731 0.3467 0.3205 0.4585 1.5415 -2.5344 1.1798 0.1034 31 O1 2py 0.0212 -0.0052 -0.0859 -0.1700 -0.0794 -0.1012 0.0412 0.0158 -0.0434 0.0611 32 O1 2py -0.0044 -0.0078 0.0826 0.1758 0.0440 0.0920 -0.0858 -0.0471 -0.0062 -0.0931 33 O1 2py -0.1045 -0.0349 -0.1982 -0.1537 0.9566 0.4491 -0.1325 -0.2972 0.1091 0.2024 34 O1 3d2- 0.0110 -0.0061 -0.0137 -0.0322 -0.0470 -0.0398 0.0019 0.0014 0.0104 0.0032 35 O1 3d1- 0.0027 0.0089 -0.0217 0.0048 -0.0275 0.0477 -0.0139 0.0010 0.0045 0.0179 36 O23 1s 0.1106 -0.0557 -0.0207 -0.0248 0.0065 -0.0331 -0.2280 0.1152 -0.0903 -0.0091 37 O23 1s -1.7723 0.7036 -0.2505 -0.3447 0.2001 0.0449 -0.0648 0.3095 -0.1650 -0.0052 38 O23 2px 0.0078 -0.0065 0.1199 0.2076 0.0961 0.1350 -0.0196 0.1024 -0.0829 0.1269 39 O23 2px 0.0154 0.0396 -0.0131 -0.0666 -0.0626 -0.0254 0.4183 -0.0783 0.2169 -0.1704 40 O23 2px 1.7364 -0.6767 0.2047 0.1502 -0.7957 -0.2251 0.8407 -0.6074 0.4288 0.3704 41 O23 2py 0.0650 -0.0444 0.0370 0.0238 -0.0026 0.0295 0.0607 0.1866 -0.1569 -0.0654 42 O23 2py 0.0181 0.0274 0.1383 0.2288 -0.0157 0.1398 0.5395 -0.2003 0.2680 0.1138 43 O23 2py 2.7782 -1.0064 -0.0270 -0.0322 0.5603 0.5188 1.1956 -1.6863 1.0396 -0.0963 44 O23 2pz 0.1076 0.2482 -0.0895 0.0587 0.0433 -0.1519 -0.1208 -0.1700 0.0418 0.0095 45 O23 2pz 0.3079 0.8160 -0.0800 0.0220 -0.0493 -0.0252 -0.3342 -0.2768 0.2245 0.0234 46 O23 2pz 0.3986 1.0522 -0.8048 0.2409 -0.7473 0.9618 -0.1417 0.2584 0.3957 0.0472 47 O23 3d2- -0.0058 0.0035 -0.0338 -0.0678 -0.0173 -0.0428 -0.0923 0.1640 -0.0462 -0.0095 48 O23 3d1- -0.0028 -0.0071 0.0243 -0.0189 -0.0166 0.0521 0.0682 0.0965 -0.0443 -0.0231 49 O23 3d0 0.0131 -0.0066 0.0084 0.0214 0.0482 0.0359 -0.0066 -0.0866 0.0385 0.0022 50 O23 3d1+ -0.0044 -0.0144 0.0390 -0.0164 0.0219 -0.0247 0.0553 0.0551 -0.0346 0.0255 51 O23 3d2+ 0.0159 -0.0075 0.0039 0.0022 -0.0434 -0.0205 0.0552 -0.0927 0.0378 -0.0015 52 N12 1s -0.0407 0.0856 0.0419 -0.1370 0.0644 0.0184 -0.0028 -0.0309 0.0198 0.0018 53 N12 2px -0.0480 0.0291 -0.1441 0.4483 -0.2024 0.0780 -0.0912 0.2565 0.1090 -0.2910 54 N12 2px -0.1130 -0.0394 0.1231 -0.4834 0.2287 0.3872 -0.1053 -0.2544 0.0546 0.1767 55 N12 2py -0.0192 0.0668 -0.1728 0.5373 -0.2976 -0.0486 -0.0370 0.2764 -0.2107 0.1347 56 N12 2py 0.4768 -0.1372 0.4384 -1.1538 0.3805 0.2334 -0.0292 -0.1823 0.1583 -0.0794 57 N12 2pz -0.0929 0.1010 -0.2079 0.4986 -0.2018 -0.1938 0.0164 0.1258 -0.2648 -0.0126 58 N12 2pz 0.3269 0.5782 0.4271 -0.9681 0.4019 -0.0316 0.0458 -0.1820 0.1168 -0.0104 59 N3 2py 0.0308 0.0156 0.0385 -0.1170 0.0283 -0.0843 0.0537 -0.0790 -0.1533 -0.1384 60 N3 2py 0.3366 -0.0124 0.1152 -0.1623 -0.0054 -0.2228 0.0812 0.1227 0.0013 0.0536 61 N45 1s -0.0835 -0.0516 -0.1423 -0.0282 0.0483 0.0215 0.0286 0.0026 0.0170 -0.0001 62 N45 2px -0.0612 0.0217 0.4767 0.1159 -0.0716 -0.1800 -0.2565 0.2962 0.5886 0.9798 63 N45 2px -0.0259 0.1771 -0.4979 -0.0066 0.5583 -0.0498 0.1157 -0.3892 -0.5413 -0.7642 64 N45 2py -0.0602 -0.0452 0.5614 0.1152 -0.2102 -0.2227 -0.3285 0.0169 0.0300 -0.5155 65 N45 2py 0.4934 -0.1154 -1.2354 -0.1615 0.4135 0.0143 0.0716 -0.1445 0.1637 0.4024 66 N45 2pz 0.1461 0.0323 -0.5373 -0.0348 0.2269 0.0345 0.3345 0.4687 0.5835 0.0664 67 N45 2pz 0.0724 0.5955 1.1173 0.1632 -0.1191 -0.1339 -0.1625 -0.2662 -0.7423 -0.0774 68 N6 2py 0.0171 -0.0311 -0.1292 -0.0408 -0.0422 0.0466 0.0469 -0.2123 -0.5957 0.5247 69 N6 2py 0.2581 -0.1872 -0.1854 -0.0744 -0.2761 0.0503 -0.0583 0.2386 0.6242 -0.3850 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2579 1.2658 1.2818 1.2950 1.3089 1.3214 1.3327 1.4193 1.4582 2.2019 1 FE1 2py -0.0001 -0.0003 -0.0067 -0.0010 0.0003 0.0060 0.0049 -0.0379 0.0023 -0.0417 2 FE1 2py -0.0006 -0.0023 -0.0514 -0.0077 0.0025 0.0463 0.0370 -0.2914 0.0170 -0.3312 3 FE1 2py 0.0063 0.0022 0.0495 0.0185 -0.0036 -0.0618 -0.0116 0.2533 0.0377 0.4122 4 FE1 2py -0.0166 -0.0043 -0.0427 -0.0328 -0.0101 0.2632 -0.1497 -0.4690 -1.1736 -1.0069 5 FE1 2py -0.0114 0.0271 -0.0156 -0.3336 0.0982 -0.2462 -0.1890 -0.0856 0.1449 -0.2923 6 FE1 3d2- -0.1187 -0.0078 -0.2416 -0.0286 0.0124 -0.0506 0.0602 -0.0165 -0.0431 -0.0239 7 FE1 3d2- 0.2538 0.0178 0.6003 0.1106 -0.0413 0.0911 -0.1339 0.2508 0.2131 0.1171 8 FE1 3d2- 0.0795 -0.0733 -0.9736 0.4833 -0.1951 0.3975 0.3582 -0.3629 0.2954 0.1726 9 FE1 3d1- -0.2576 -0.0039 -0.1996 -0.1794 0.0720 0.1114 0.0679 -0.0597 0.0177 -0.0515 10 FE1 3d1- 0.5513 0.0093 0.4709 0.4534 -0.1729 -0.3658 -0.1314 0.4560 0.1090 0.2488 11 FE1 3d1- -0.3538 0.0364 0.3482 -0.6393 0.2987 -0.1080 0.1450 -0.0613 0.6901 0.3269 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 -0.0015 0.0002 0.0007 0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 -0.0002 0.0032 -0.0005 0.0005 0.0047 -0.0013 0.0111 0.0100 0.0111 14 FE1 4f1- 0.0005 0.0000 0.0000 0.0004 -0.0004 -0.0044 -0.0024 0.0126 -0.0015 0.0117 15 FE2 2py -0.0014 0.0001 -0.0076 0.0023 -0.0008 0.0071 0.0088 -0.0465 0.0037 0.1223 16 FE2 2py -0.0107 0.0006 -0.0591 0.0183 -0.0066 0.0550 0.0684 -0.3633 0.0295 0.9859 17 FE2 2py 0.0189 0.0001 0.0483 -0.0262 0.0093 -0.0739 -0.0684 0.3544 -0.0838 -1.2454 18 FE2 2py 0.0226 -0.0129 0.0950 0.1059 -0.0364 0.2602 0.1058 -0.5229 1.2625 1.3012 19 FE2 2py -0.3819 0.0038 -0.1869 0.1333 -0.0350 -0.1289 0.1300 -0.1858 -0.1119 0.3925 20 FE2 3d2- -0.0416 0.0009 -0.0279 -0.0420 0.0243 -0.0433 0.0502 -0.0111 0.0344 0.0563 21 FE2 3d2- 0.1477 -0.0020 0.0937 0.0943 -0.0639 0.0864 -0.1959 0.2161 -0.2279 -0.1401 22 FE2 3d2- -0.1504 -0.0049 0.0461 -0.6387 0.3047 0.3794 0.2951 -0.4108 -0.2709 -0.4951 23 FE2 3d1- 0.0053 0.0025 0.0516 -0.0056 0.0014 -0.0622 -0.0227 0.0402 0.0004 -0.0170 24 FE2 3d1- -0.0440 -0.0081 -0.1504 0.0642 -0.0215 0.2685 0.1179 -0.3874 0.1939 0.0465 25 FE2 3d1- -0.0934 0.0105 0.4303 -0.3263 0.1561 0.1418 0.0609 -0.0139 0.6794 0.3621 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0002 0.0006 0.0002 0.0001 0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0005 0.0001 -0.0023 0.0007 0.0000 -0.0058 0.0034 -0.0124 0.0137 0.0116 28 FE2 4f1- -0.0035 0.0001 0.0003 -0.0007 0.0004 -0.0045 -0.0010 0.0150 -0.0010 -0.0015 29 H23 1s -0.5238 0.0034 -0.8088 -0.4318 0.1912 0.0757 0.3993 -0.4170 0.0389 -0.1924 30 H23 1s 0.9270 -0.0191 1.6112 1.0042 -0.4904 0.5299 -0.8952 -1.2691 0.0763 -0.3488 31 O1 2py 0.0021 -0.5954 0.0535 -0.0693 -0.0859 0.7519 -0.0590 0.1575 0.0041 -0.0067 32 O1 2py 0.0047 0.8018 -0.0414 0.0641 0.1170 -1.1976 0.0933 -0.1511 -0.0144 0.0198 33 O1 2py 0.0690 -0.5481 0.4174 0.2242 0.0049 0.2239 -0.4079 0.5632 -0.0216 0.0010 34 O1 3d2- 0.0157 0.0114 0.0045 0.0193 0.0040 -0.0742 0.0007 0.0058 -0.0054 -0.0777 35 O1 3d1- -0.0027 0.0032 0.0097 -0.0135 -0.0055 0.0048 -0.0007 0.0021 -0.0226 -0.3413 36 O23 1s 0.0397 0.0132 0.0638 0.0157 -0.0022 -0.2037 -0.0130 0.1192 0.0165 0.1622 37 O23 1s -0.3163 0.0155 -0.2307 -0.1408 0.0469 -0.0987 -0.0173 0.3351 0.0268 0.5361 38 O23 2px -0.1972 -0.9718 -0.1308 -0.1974 -0.0684 -0.8049 0.0951 0.4808 -0.0457 0.1436 39 O23 2px 0.0305 1.2779 -0.1186 0.1613 0.0916 1.4889 -0.0352 -1.2289 0.1113 -0.3572 40 O23 2px 0.2693 -0.9870 0.1007 0.2273 0.1704 0.0882 0.0702 -0.6563 0.0314 -0.1707 41 O23 2py -0.2878 0.5586 -0.2720 -0.1982 0.1819 0.2208 -0.0083 1.1767 -0.0709 0.2323 42 O23 2py 0.0011 -0.7556 -0.0893 0.0681 -0.1533 0.0410 0.1845 -2.4754 0.1680 -0.5737 43 O23 2py 0.5979 0.5094 0.9430 0.6018 -0.4298 0.6588 -0.5428 0.0588 -0.0209 -0.3065 44 O23 2pz -0.1902 -0.0029 -0.0200 0.1574 -0.0368 -0.0035 0.2307 0.1105 1.3916 0.0342 45 O23 2pz 0.0818 0.0004 -0.2605 -0.4856 0.1313 0.0393 -0.4309 -0.1994 -2.7269 -0.5340 46 O23 2pz -0.4826 0.0543 1.0170 -0.2747 0.2431 -0.0531 0.4701 0.1877 0.7981 -1.1591 47 O23 3d2- -0.0304 -0.0096 -0.0794 -0.0264 0.0015 -0.0063 0.0469 -0.1085 0.0049 0.0761 48 O23 3d1- 0.0543 -0.0010 0.0701 0.0358 -0.0018 -0.0082 -0.0064 0.0284 0.1737 -0.5322 49 O23 3d0 0.0641 -0.0013 0.1025 0.0546 -0.0263 0.0268 -0.0581 0.0956 -0.0037 0.3543 50 O23 3d1+ 0.0374 0.0035 0.0303 0.0246 -0.0276 -0.0102 0.0034 0.0142 0.1246 0.0628 51 O23 3d2+ 0.0340 -0.0155 0.0541 0.0238 -0.0265 -0.0836 -0.0210 0.0693 -0.0099 -0.1461 52 N12 1s -0.0081 -0.0002 -0.0013 0.0165 -0.0043 -0.0170 0.0096 0.0211 -0.0113 0.0023 53 N12 2px 0.1701 -0.2173 -0.3238 0.9283 0.6002 0.0949 -0.1092 0.0572 -0.0478 -0.0192 54 N12 2px -0.0696 0.2321 0.5847 -0.7691 -0.4294 -0.2776 0.0043 0.0556 -0.1665 0.0100 55 N12 2py 0.1234 0.1118 -0.0951 -0.2427 -0.6393 0.0025 -0.7591 -0.0771 0.1552 0.0125 56 N12 2py 0.0616 -0.1127 0.3024 0.4399 0.4283 -0.0918 0.7197 0.2749 -0.1971 0.0008 57 N12 2pz 0.1306 0.0288 0.7092 -0.3736 0.3263 0.0698 0.7203 -0.0206 -0.0631 0.0033 58 N12 2pz 0.1111 -0.0398 -0.5295 0.6182 -0.3973 0.1298 -0.6467 0.0856 -0.2830 -0.0925 59 N3 2py -0.0951 -0.0725 0.1578 -0.3341 0.6467 -0.0770 -0.5546 -0.1090 0.1363 0.0229 60 N3 2py 0.0943 0.0630 -0.2987 0.4312 -0.5516 0.1909 0.5613 0.1081 0.0310 -0.0085 61 N45 1s 0.0164 0.0005 0.0086 -0.0027 -0.0002 -0.0181 -0.0085 0.0202 0.0065 -0.0012 62 N45 2px 0.0781 0.0657 0.0769 -0.0348 0.2985 0.0855 -0.0765 0.0107 0.0348 0.0453 63 N45 2px 0.0674 0.0089 -0.0526 0.2381 -0.3718 -0.2764 -0.0054 0.1257 0.1557 0.1391 64 N45 2py -0.7561 -0.0193 0.3904 0.2171 -0.2488 0.0734 -0.0739 -0.0896 -0.1056 0.0615 65 N45 2py 0.8380 -0.0233 -0.2995 -0.2413 0.2347 -0.1553 -0.0203 0.2644 0.1135 -0.0766 66 N45 2pz -0.6364 0.0248 0.5013 0.1605 -0.0649 -0.0705 -0.1675 0.0324 -0.0457 -0.0646 67 N45 2pz 0.4095 -0.0182 -0.6628 -0.0258 0.0091 -0.1137 0.1830 -0.0846 -0.2863 -0.0442 68 N6 2py -0.3647 0.0464 0.0738 0.3562 0.0446 -0.0167 -0.0321 -0.0613 -0.0798 -0.0072 69 N6 2py 0.2959 -0.0050 -0.0608 -0.5186 0.0432 0.1452 0.0552 0.0329 -0.0827 -0.1615 Orbital 51 52 Energy 2.2385 2.2435 1 FE1 2py 0.0023 -0.0095 2 FE1 2py 0.0177 -0.0752 3 FE1 2py -0.0197 0.0851 4 FE1 2py -0.0147 0.0390 5 FE1 2py -0.0030 0.0096 6 FE1 3d2- -0.0050 0.0117 7 FE1 3d2- 0.0212 -0.0570 8 FE1 3d2- 0.0382 -0.1175 9 FE1 3d1- 0.0136 -0.0425 10 FE1 3d1- -0.0238 0.0728 11 FE1 3d1- 0.0525 -0.1732 12 FE1 4f3- -0.0046 -0.0016 13 FE1 4f2- 0.0029 -0.0090 14 FE1 4f1- 0.0011 -0.0037 15 FE2 2py -0.0013 0.0026 16 FE2 2py -0.0106 0.0212 17 FE2 2py 0.0151 -0.0330 18 FE2 2py -0.0564 0.1796 19 FE2 2py -0.0194 0.0625 20 FE2 3d2- -0.0068 0.0187 21 FE2 3d2- 0.0268 -0.0793 22 FE2 3d2- 0.0582 -0.1842 23 FE2 3d1- -0.0106 0.0311 24 FE2 3d1- 0.0158 -0.0408 25 FE2 3d1- -0.0552 0.1807 26 FE2 4f3- -0.0060 -0.0019 27 FE2 4f2- -0.0040 0.0126 28 FE2 4f1- 0.0016 -0.0055 29 H23 1s 0.0107 -0.0219 30 H23 1s 0.1430 -0.4545 31 O1 2py 0.0082 0.0102 32 O1 2py 0.0116 -0.0431 33 O1 2py -0.1408 0.0585 34 O1 3d2- 0.7179 -0.3409 35 O1 3d1- 0.0576 -0.0291 36 O23 1s -0.4049 1.2976 37 O23 1s -0.6197 1.9813 38 O23 2px 0.0240 -0.0265 39 O23 2px -0.0019 0.0321 40 O23 2px -0.1079 -0.3364 41 O23 2py 0.0015 -0.0455 42 O23 2py 0.0142 -0.0265 43 O23 2py 0.2041 -0.2634 44 O23 2pz 0.0021 -0.0061 45 O23 2pz 0.0059 -0.0253 46 O23 2pz 0.0334 -0.1069 47 O23 3d2- -0.3503 -0.8223 48 O23 3d1- -0.0254 -0.0757 49 O23 3d0 0.1764 -0.6058 50 O23 3d1+ 0.0653 0.0485 51 O23 3d2+ -0.8765 -0.5130 52 N12 1s 0.0003 -0.0010 53 N12 2px -0.0103 -0.0063 54 N12 2px 0.0239 0.0388 55 N12 2py 0.0116 -0.0158 56 N12 2py -0.0278 0.0236 57 N12 2pz 0.0090 -0.0305 58 N12 2pz -0.0339 0.1135 59 N3 2py -0.0048 -0.0081 60 N3 2py 0.0248 -0.0044 61 N45 1s 0.0007 -0.0023 62 N45 2px -0.0147 -0.0066 63 N45 2px 0.0263 0.0600 64 N45 2py 0.0134 -0.0131 65 N45 2py -0.0305 0.0124 66 N45 2pz -0.0078 0.0262 67 N45 2pz 0.0309 -0.1022 68 N6 2py -0.0068 -0.0093 69 N6 2py 0.0348 -0.0227 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 649 u2udud uuuu -0.450693 0.203124 650 u2uduu duuu -0.159635 0.025483 651 u2uduu uduu 0.123619 0.015282 653 u2uduu uudu 0.403331 0.162676 656 u2uduu uuud -0.340570 0.115988 836 u2uudd uuuu -0.159500 0.025440 837 u2uudu duuu -0.057059 0.003256 840 u2uudu uudu 0.143089 0.020474 843 u2uudu uuud -0.120830 0.014600 1280 u2uuud duuu -0.131214 0.017217 1281 u2uuud uduu 0.101617 0.010326 1282 u2uuuu dduu 0.055581 0.003089 1285 u2uuud uudu 0.331147 0.109659 1286 u2uuuu dudu 0.180900 0.032725 1287 u2uuuu uddu -0.153189 0.023467 1296 u2uuud uuud -0.279620 0.078187 1297 u2uuuu duud -0.153216 0.023475 1298 u2uuuu udud 0.129092 0.016665 1300 u2uuuu uudd 0.279032 0.077859 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.20 2.14 Integral section 0.00 0.00 Orbital transfm. 1.48 2.03 3-part. density 234.81 235.07 Integral section 1.19 2.32 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 504 496 Cond nr: .31E+09 .45E+07 CPU sec: 1814.5 1753.7 3568.2 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .24E+06 .68E+06 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .63E+06 .10E+05 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 504 496 Cond nr: .41E+08 .19E+08 CPU sec: 1840.8 1627.4 3468.2 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .21E+07 .22E+07 CPU sec: 3.2 2.3 5.5 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .42E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .42E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .17E+07 .15E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 2.4 1.5 CPU sec: 0.0 0.1 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3658.8 3383.5 7042.3 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7917518 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000516-0.049496-0.003268-0.184245-0.137742-0.106141-0.190364-0.772493-1.443234 0.013271 2 0.000501-0.049810-0.003336-0.183861-0.138094-0.106537-0.190556-0.772816-1.444509 0.003126 3 0.000498-0.049794-0.003339-0.183874-0.138039-0.106547-0.190555-0.772758-1.444410 0.001015 4 0.000496-0.049816-0.003340-0.183848-0.138045-0.106547-0.190565-0.772771-1.444435 0.001827 5 0.000498-0.049782-0.003338-0.183889-0.138037-0.106548-0.190549-0.772751-1.444396 0.000560 6 0.000499-0.049767-0.003337-0.183907-0.138033-0.106548-0.190542-0.772742-1.444378 0.000022 7 0.000499-0.049767-0.003337-0.183907-0.138033-0.106548-0.190542-0.772743-1.444378 0.000009 8 0.000499-0.049767-0.003337-0.183908-0.138033-0.106548-0.190542-0.772743-1.444378 0.000001 9 0.000499-0.049767-0.003337-0.183908-0.138033-0.106548-0.190542-0.772743-1.444378 0.000000 10 0.000499-0.049767-0.003337-0.183908-0.138033-0.106548-0.190542-0.772743-1.444378 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00024465 0.00025449 0.00049914 VJTIP 0.00002979 0.00002034 0.00005013 VJTIM -0.01473753 -0.03507981 -0.04981734 ATVX -0.00263612 -0.00070092 -0.00333705 AIVX -0.10442778 -0.07947983 -0.18390760 VJAIP -0.04115668 -0.03387245 -0.07502913 VJAIM -0.03444593 -0.02855826 -0.06300419 BVATP -0.01547992 -0.00560392 -0.02108385 BVATM -0.03381559 -0.05164826 -0.08546385 BJATP -0.05743171 -0.03132497 -0.08875667 BJATM -0.06650961 -0.03527528 -0.10178489 BJAIP -0.31590673 -0.18662168 -0.50252841 BJAIM -0.12547728 -0.14473693 -0.27021421 Summed: -0.81175044 -0.63262748 -1.44437791 Reference energy: -303.6271678691 E2 (Non-variational): -1.4443779142 Shift correction: -0.0247106970 E2 (Variational): -1.4690886112 Total energy: -305.0962564803 Residual norm: 0.0000000125 Reference weight: 0.73362 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1098847404 One Inactive Excited: -0.3739500206 Two Inactive Excited: -0.9605431532 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.19360668 -0.00000080 -0.00000080 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.18731764 -0.00000003 0.00000089 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.15480441 0.00000779 0.00000711 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.14426675 0.00000108 0.00000159 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.13513166 -0.00001085 -0.00001045 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.13312771 0.00000307 0.00000320 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.12227661 0.00000384 0.00000329 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.10816800 -0.00000103 -0.00000069 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.10274639 -0.00000057 -0.00000021 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.09914888 0.00000078 0.00000016 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.09253977 0.00000435 0.00000233 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.08741229 0.00002246 0.00001392 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.08495841 0.00000813 0.00000338 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.07763023 0.00001388 0.00000705 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.07501490 0.00001829 0.00000815 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.07453148 0.00006354 0.00003016 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.07226673 0.00000042 0.00000122 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.07078260 0.00001088 0.00000455 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.06677224 0.00000391 0.00000095 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.06260033 -0.00000189 -0.00000089 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.05738000 0.00000612 0.00000229 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.05585790 0.00000036 0.00000043 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.05408156 -0.00000185 -0.00000087 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.05039340 -0.00000722 -0.00000195 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.04972662 -0.00000725 -0.00000235 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.04761625 -0.00000097 -0.00000017 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.04726570 -0.00000978 -0.00000281 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.04540179 0.00000178 0.00000031 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.04268261 0.00000710 0.00000214 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.03765069 0.00000282 0.00000076 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.03497513 0.00001052 0.00000258 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.02892813 -0.00001916 -0.00000262 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.02787476 -0.00000514 -0.00000016 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.02353091 0.00000534 0.00000049 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.01807235 0.00000319 0.00000033 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.01736006 -0.00000411 -0.00000026 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.01519989 -0.00000370 -0.00000034 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.01188034 -0.00001405 -0.00000070 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.00760051 -0.00000649 -0.00000010 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.00661247 -0.00002040 -0.00000083 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.00525779 -0.00002774 -0.00000086 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.00451415 0.00000311 -0.00000005 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.00402796 0.00001286 0.00000031 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.00355700 -0.00006921 -0.00000111 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.00244246 -0.00003731 -0.00000042 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.00189974 0.00003485 0.00000043 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.00184223 0.00001935 0.00000019 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.00058110 -0.00002356 -0.00000009 0.00000000 VJTU 1 Mu1.0049 In1.007 0.00049925 -0.00001582 0.00000004 0.00000000 VJTU 1 Mu1.0050 In1.007 0.00131851 -0.00000574 0.00000004 0.00000000 VJTU 1 Mu1.0051 In1.007 0.00380090 0.00001222 -0.00000017 0.00000000 VJTU 1 Mu1.0052 In1.007 0.00603954 -0.00002389 0.00000072 0.00000000 VJTU 1 Mu1.0053 In1.007 0.00709404 -0.00001153 0.00000038 0.00000000 VJTU 1 Mu1.0054 In1.007 0.00963130 0.00001502 -0.00000087 0.00000000 VJTU 1 Mu1.0055 In1.007 0.01110797 -0.00001881 0.00000134 0.00000000 VJTU 1 Mu1.0056 In1.007 0.01186347 0.00002672 -0.00000162 0.00000000 VJTU 1 Mu1.0057 In1.007 0.01243383 0.00001511 -0.00000117 0.00000000 VJTU 1 Mu1.0058 In1.007 0.01297499 -0.00001972 0.00000119 0.00000000 VJTU 1 Mu1.0059 In1.007 0.01323860 0.00000992 -0.00000067 0.00000000 VJTU 1 Mu1.0060 In1.007 0.01466299 0.00000816 -0.00000085 0.00000000 VJTU 1 Mu1.0061 In1.007 0.01579268 0.00000243 0.00000003 0.00000000 VJTU 1 Mu1.0062 In1.007 0.01737343 -0.00001867 0.00000164 0.00000000 VJTU 1 Mu1.0063 In1.007 0.02011073 -0.00001552 0.00000186 0.00000000 VJTU 1 Mu1.0064 In1.007 0.02334221 -0.00000001 -0.00000036 0.00000000 VJTU 1 Mu1.0065 In1.007 0.02593910 -0.00000220 0.00000037 0.00000000 VJTU 1 Mu1.0066 In1.007 0.03052561 0.00000120 -0.00000028 0.00000000 VJTU 1 Mu1.0067 In1.007 0.03456047 -0.00000155 0.00000019 0.00000000 VJTU 1 Mu1.0068 In1.007 0.03866967 -0.00000488 0.00000132 0.00000000 VJTU 1 Mu1.0069 In1.007 0.04409571 0.00000119 -0.00000018 0.00000000 VJTU 1 Mu1.0070 In1.007 0.04649097 -0.00000346 0.00000135 0.00000000 VJTU 1 Mu1.0071 In1.007 0.04920974 0.00000040 -0.00000020 0.00000000 VJTU 1 Mu1.0072 In1.007 0.05292745 0.00000544 -0.00000173 0.00000000 VJTU 1 Mu1.0073 In1.007 0.05718484 0.00000536 -0.00000141 0.00000000 VJTU 1 Mu1.0074 In1.007 0.05800095 -0.00000548 0.00000158 0.00000000 VJTU 1 Mu1.0075 In1.007 0.06008043 -0.00002693 0.00001031 0.00000000 VJTU 1 Mu1.0076 In1.007 0.06084425 0.00001168 -0.00000509 0.00000000 VJTU 1 Mu1.0077 In1.007 0.06104394 0.00001668 -0.00000671 0.00000000 VJTU 1 Mu1.0078 In1.007 0.06133022 0.00002187 -0.00000881 0.00000000 VJTU 1 Mu1.0079 In1.007 0.06156429 -0.00000472 0.00000148 0.00000000 VJTU 1 Mu1.0080 In1.007 0.06471391 -0.00000329 0.00000258 0.00000000 VJTU 1 Mu1.0081 In1.007 0.06651673 -0.00000208 -0.00000070 0.00000000 VJTU 1 Mu1.0082 In1.007 0.07081126 0.00001099 -0.00000612 0.00000000 VJTU 1 Mu1.0083 In1.007 0.07223305 0.00000628 -0.00000403 0.00000000 VJTU 1 Mu1.0084 In1.007 0.07627949 -0.00002112 0.00001155 0.00000000 VJTU 1 Mu1.0085 In1.007 0.07848957 0.00001025 -0.00000544 0.00000000 VJTU 1 Mu1.0086 In1.007 0.07982979 0.00002094 -0.00001216 0.00000000 VJTU 1 Mu1.0087 In1.007 0.08038216 -0.00005475 0.00003682 0.00000000 VJTU 1 Mu1.0088 In1.007 0.08132992 0.00000247 -0.00000724 0.00000000 VJTU 1 Mu1.0089 In1.007 0.08210235 -0.00004928 0.00002285 0.00000000 VJTU 1 Mu1.0090 In1.007 0.08462228 0.00003987 -0.00002789 0.00000000 VJTU 1 Mu1.0091 In1.007 0.08469941 -0.00007351 0.00004359 0.00000000 VJTU 1 Mu1.0092 In1.007 0.08658428 0.00004030 -0.00002462 0.00000000 VJTU 1 Mu1.0093 In1.007 0.08884527 0.00001420 -0.00000676 0.00000000 VJTU 1 Mu1.0094 In1.007 0.09000468 -0.00000630 0.00000225 0.00000000 VJTU 1 Mu1.0095 In1.007 0.09606218 0.00002658 -0.00001225 0.00000000 VJTU 1 Mu1.0096 In1.007 0.09758172 0.00000983 -0.00000572 0.00000000 VJTU 1 Mu1.0097 In1.007 0.10173022 0.00002229 -0.00001568 0.00000000 VJTU 1 Mu1.0098 In1.007 0.10676967 -0.00001277 0.00000911 0.00000000 VJTU 1 Mu1.0099 In1.007 0.11381475 0.00000947 -0.00000397 0.00000000 VJTU 1 Mu1.0100 In1.007 0.12398073 0.00003520 -0.00002376 0.00000000 VJTU 1 Mu1.0101 In1.007 0.12661829 -0.00002431 0.00001698 0.00000000 VJTU 1 Mu1.0102 In1.007 0.12863823 0.00002444 -0.00001957 0.00000000 VJTU 1 Mu1.0103 In1.007 0.12969586 0.00000367 -0.00000237 0.00000000 VJTU 1 Mu1.0104 In1.007 0.12986566 0.00004860 -0.00003518 0.00000000 VJTU 1 Mu1.0105 In1.007 0.13042167 0.00001582 -0.00001665 0.00000000 VJTU 1 Mu1.0106 In1.007 0.13092744 0.00004674 -0.00003659 0.00000000 VJTU 1 Mu1.0107 In1.007 0.13168341 0.00002180 -0.00001742 0.00000000 VJTU 1 Mu1.0108 In1.007 0.13221263 0.00006321 -0.00004553 0.00000000 VJTU 1 Mu1.0109 In1.007 0.13455265 0.00003253 -0.00002119 0.00000000 VJTU 1 Mu1.0110 In1.007 0.13984278 0.00001744 -0.00001190 0.00000000 VJTU 1 Mu1.0111 In1.007 0.14142553 0.00000270 -0.00000121 0.00000000 VJTU 1 Mu1.0112 In1.007 0.14300108 -0.00003104 0.00002355 0.00000000 VJTU 1 Mu1.0113 In1.007 0.14363857 -0.00002316 0.00002222 0.00000000 VJTU 1 Mu1.0114 In1.007 0.14575325 -0.00002758 0.00002374 0.00000000 VJTU 1 Mu1.0115 In1.007 0.14932404 -0.00000093 -0.00000017 0.00000000 VJTU 1 Mu1.0116 In1.007 0.15255967 0.00001060 -0.00001006 0.00000000 VJTU 1 Mu1.0117 In1.007 0.15768843 -0.00000507 0.00000509 0.00000000 VJTU 1 Mu1.0118 In1.007 0.15843781 -0.00000186 0.00000421 0.00000000 VJTU 1 Mu1.0119 In1.007 0.16423494 0.00000829 -0.00000922 0.00000000 VJTU 1 Mu1.0120 In1.007 0.16886520 0.00000369 -0.00000307 0.00000000 VJTU 1 Mu1.0121 In1.007 0.17229128 -0.00000144 0.00000216 0.00000000 VJTU 1 Mu1.0122 In1.007 0.17664052 0.00000141 -0.00000009 0.00000000 VJTU 1 Mu1.0123 In1.007 0.18526158 0.00000192 -0.00000262 0.00000000 VJTU 1 Mu1.0124 In1.007 0.18915023 -0.00000291 0.00000417 0.00000000 VJTU 1 Mu1.0125 In1.007 0.19668366 0.00001594 -0.00000758 0.00000000 VJTU 1 Mu1.0126 In1.007 0.19955559 0.00000102 0.00000440 0.00000000 VJTU 1 Mu1.0127 In1.007 0.20336678 0.00000569 -0.00000479 0.00000000 VJTU 1 Mu1.0128 In1.007 0.20532930 -0.00000678 0.00000522 0.00000000 VJTU 1 Mu1.0129 In1.007 0.20750116 -0.00000027 0.00000304 0.00000000 VJTU 1 Mu1.0130 In1.007 0.20827203 -0.00000965 0.00000980 0.00000000 VJTU 1 Mu1.0131 In1.007 0.21018492 0.00000277 0.00000149 0.00000000 VJTU 1 Mu1.0132 In1.007 0.21277874 -0.00000178 0.00000429 0.00000000 VJTU 1 Mu1.0133 In1.007 0.21486102 -0.00000257 0.00000239 0.00000000 VJTU 1 Mu1.0134 In1.007 0.21843494 -0.00002096 0.00002445 0.00000000 VJTU 1 Mu1.0135 In1.007 0.22226508 0.00001573 -0.00002059 0.00000000 VJTU 1 Mu1.0136 In1.007 0.22419263 -0.00003191 0.00004222 0.00000000 VJTU 1 Mu1.0137 In1.007 0.22432866 -0.00004413 0.00005674 0.00000000 VJTU 1 Mu1.0138 In1.007 0.22544988 0.00002222 -0.00001731 0.00000000 VJTU 1 Mu1.0139 In1.007 0.22583092 -0.00000968 0.00001341 0.00000000 VJTU 1 Mu1.0140 In1.007 0.22643546 -0.00000174 0.00001153 0.00000000 VJTU 1 Mu1.0141 In1.007 0.22679119 0.00000339 -0.00001307 0.00000000 VJTU 1 Mu1.0142 In1.007 0.22751765 -0.00000996 0.00001382 0.00000000 VJTU 1 Mu1.0143 In1.007 0.22867065 -0.00000356 0.00000255 0.00000000 VJTU 1 Mu1.0144 In1.007 0.22892482 0.00001041 -0.00001412 0.00000000 VJTU 1 Mu1.0145 In1.007 0.23012440 0.00000814 -0.00000554 0.00000000 VJTU 1 Mu1.0146 In1.007 0.23141054 -0.00000708 0.00000833 0.00000000 VJTU 1 Mu1.0147 In1.007 0.23196370 0.00001969 -0.00002148 0.00000000 VJTU 1 Mu1.0148 In1.007 0.23303538 0.00000430 -0.00000296 0.00000000 VJTU 1 Mu1.0149 In1.007 0.23600886 0.00000642 -0.00000844 0.00000000 VJTU 1 Mu1.0150 In1.007 0.23801988 0.00000172 -0.00000274 0.00000000 VJTU 1 Mu1.0151 In1.007 0.23967967 -0.00000594 0.00000844 0.00000000 VJTU 1 Mu1.0152 In1.007 0.24173903 0.00000003 0.00000095 0.00000000 VJTU 1 Mu1.0153 In1.007 0.24269898 0.00001002 -0.00001068 0.00000000 VJTU 1 Mu1.0154 In1.007 0.24414555 -0.00000189 0.00000163 0.00000000 VJTU 1 Mu1.0155 In1.007 0.24565309 -0.00000417 0.00000547 0.00000000 VJTU 1 Mu1.0156 In1.007 0.24833153 -0.00000303 0.00000621 0.00000000 VJTU 1 Mu1.0157 In1.007 0.25119748 0.00000434 -0.00000734 0.00000000 VJTU 1 Mu1.0158 In1.007 0.25497342 -0.00000713 0.00000972 0.00000000 VJTU 1 Mu1.0159 In1.007 0.25618444 0.00000282 -0.00000376 0.00000000 VJTU 1 Mu1.0160 In1.007 0.25830662 0.00002253 -0.00003359 0.00000000 VJTU 1 Mu1.0161 In1.007 0.26164135 0.00000793 -0.00000921 0.00000000 VJTU 1 Mu1.0162 In1.007 0.26313336 -0.00000167 0.00000154 0.00000000 VJTU 1 Mu1.0163 In1.007 0.26402694 -0.00001157 0.00001429 0.00000000 VJTU 1 Mu1.0164 In1.007 0.26550315 0.00003105 -0.00004278 0.00000000 VJTU 1 Mu1.0165 In1.007 0.26646698 -0.00002898 0.00003662 0.00000000 VJTU 1 Mu1.0166 In1.007 0.26817767 -0.00000318 0.00000788 0.00000000 VJTU 1 Mu1.0167 In1.007 0.27102496 -0.00007750 0.00010694 -0.00000001 VJTU 1 Mu1.0168 In1.007 0.27126312 -0.00019471 0.00027253 -0.00000005 VJTU 1 Mu1.0169 In1.007 0.27157518 -0.00022369 0.00031090 -0.00000007 VJTU 1 Mu1.0170 In1.007 0.27176554 -0.00004274 0.00005548 0.00000000 VJTU 1 Mu1.0171 In1.007 0.27330545 -0.00000603 0.00001052 0.00000000 VJTU 1 Mu1.0172 In1.007 0.27412277 0.00004131 -0.00002187 0.00000000 VJTU 1 Mu1.0173 In1.007 0.27417876 0.00003227 -0.00006029 0.00000000 VJTU 1 Mu1.0174 In1.007 0.27481394 0.00002139 -0.00003402 0.00000000 VJTU 1 Mu1.0175 In1.007 0.27512990 0.00005414 -0.00007983 0.00000000 VJTU 1 Mu1.0176 In1.007 0.27595557 0.00002763 -0.00001694 0.00000000 VJTU 1 Mu1.0177 In1.007 0.27690182 0.00000917 0.00000046 0.00000000 VJTU 1 Mu1.0178 In1.007 0.27896718 -0.00000012 -0.00000048 0.00000000 VJTU 1 Mu1.0179 In1.007 0.27941110 -0.00001545 0.00002125 0.00000000 VJTU 1 Mu1.0180 In1.007 0.28013896 0.00000905 -0.00001738 0.00000000 VJTU 1 Mu1.0181 In1.007 0.28074815 -0.00000516 0.00000495 0.00000000 VJTU 1 Mu1.0182 In1.007 0.28174082 -0.00001592 0.00002659 0.00000000 VJTU 1 Mu1.0183 In1.007 0.28243660 -0.00001453 0.00001926 0.00000000 VJTU 1 Mu1.0184 In1.007 0.28338714 0.00000991 -0.00000920 0.00000000 VJTU 1 Mu1.0185 In1.007 0.28431552 -0.00000697 0.00001463 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0.00000242 0.00000000 VJTIP 1 Mu1.0031 In2.009 In2.009 -0.32661712 -0.00000108 -0.00000140 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.009 0.01978244 -0.00002749 0.00000413 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.009 0.04247753 -0.00001573 0.00000501 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.009 0.05543273 0.00003333 -0.00001346 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.009 0.06483859 0.00002542 -0.00001106 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.009 0.10860799 0.00004014 -0.00002795 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.009 0.11836895 -0.00001060 0.00000779 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.009 0.14725846 0.00003029 -0.00002522 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.009 0.18644777 0.00002554 -0.00003237 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.010 -0.03697367 -0.00001372 0.00000136 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.010 -0.01427858 -0.00000084 0.00000357 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.010 -0.00132338 0.00001802 0.00000019 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.010 0.00808248 0.00002421 -0.00000062 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.010 0.05185188 0.00002114 -0.00001225 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.010 0.06161284 -0.00000814 0.00000533 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.010 0.09050235 0.00003098 -0.00003406 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.010 0.12969165 0.00001278 -0.00001483 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.010 0.27818562 -0.00000606 0.00000254 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.011 -0.06109738 -0.00000896 -0.00000363 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.011 -0.03840229 -0.00000259 -0.00000027 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.011 -0.02544709 0.00001030 0.00000196 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.011 -0.01604122 -0.00001313 -0.00000171 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.011 0.02772817 -0.00000271 0.00000057 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.011 0.03748914 -0.00001145 0.00000307 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.011 0.06637865 0.00000559 -0.00000257 0.00000000 VJTIP 2 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0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.012 0.27000211 0.00000291 -0.00000067 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.012 0.27133140 -0.00000748 0.00001207 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.012 0.27248835 0.00012791 -0.00017110 -0.00000002 VJTIP 2 Mu2.0001 In2.003 In1.013 -0.14159684 -0.00000506 -0.00000660 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.013 -0.11890175 0.00000139 0.00000276 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.013 -0.10594655 -0.00000091 0.00000059 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.013 -0.09654069 -0.00003195 -0.00002145 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.013 -0.05277129 -0.00002523 -0.00000898 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.013 -0.04301033 -0.00000209 -0.00000086 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.013 -0.01412082 -0.00002151 -0.00000177 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.013 0.02506848 0.00001046 -0.00000162 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.013 0.17356245 0.00000220 0.00000231 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.013 0.20242293 0.00001994 -0.00002443 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.013 0.25443622 0.00003447 -0.00004423 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.013 0.25576551 -0.00006681 0.00009134 -0.00000001 VJTIP 2 Mu2.0013 In2.003 In1.013 0.25692246 -0.00005594 0.00007662 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.014 -0.16386590 -0.00000515 -0.00001417 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.014 -0.14117081 -0.00000070 -0.00002595 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.014 -0.12821561 0.00000006 0.00002254 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.014 -0.11880975 -0.00001781 0.00000198 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.014 -0.07504035 -0.00003019 -0.00000118 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.014 -0.06527939 -0.00000745 -0.00000772 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.014 -0.03638988 -0.00001397 -0.00000289 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.014 0.00279942 0.00001722 -0.00000028 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.014 0.15129339 -0.00000432 0.00000362 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.014 0.18015387 0.00002763 -0.00002644 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.014 0.23216716 0.00010526 -0.00012096 -0.00000001 VJTIP 2 Mu2.0012 In2.003 In1.014 0.23349645 -0.00002129 0.00002740 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.014 0.23465340 0.00011758 -0.00014379 -0.00000002 VJTIP 2 Mu2.0014 In2.003 In1.014 0.28101010 0.00059379 -0.00083126 -0.00000049 VJTIP 2 Mu2.0015 In2.003 In1.014 0.28192328 0.00022686 -0.00031745 -0.00000007 VJTIP 2 Mu2.0016 In2.003 In1.014 0.28351037 0.00032344 -0.00046375 -0.00000015 VJTIP 2 Mu2.0017 In2.003 In1.014 0.29676730 0.00009234 -0.00012727 -0.00000001 VJTIP 2 Mu2.0001 In2.003 In1.015 -0.18457321 -0.00000451 0.00002310 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.015 -0.16187812 0.00005757 0.00006676 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.015 -0.14892292 -0.00002562 -0.00003356 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.015 -0.13951706 0.00002011 0.00002050 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.015 -0.09574766 -0.00004195 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0.28120578 -0.00082187 0.00111150 -0.00000091 VJTIP 2 Mu2.0019 In2.003 In1.015 0.28420521 -0.00008829 0.00012033 -0.00000001 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.20474074 -0.00000457 -0.00000966 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.18204566 -0.00001567 -0.00001894 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.16909046 0.00001003 0.00000621 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.15968459 -0.00003392 -0.00004243 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.11591520 -0.00000107 -0.00001051 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.10615423 -0.00001708 -0.00000948 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.07726472 -0.00001520 -0.00000971 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.03807542 0.00001558 0.00000412 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 0.11041854 -0.00000343 0.00001064 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 0.13927902 0.00002945 -0.00002844 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 0.19129232 0.00017450 -0.00019570 -0.00000003 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0.23388033 -0.00044803 0.00058345 -0.00000026 VJTIP 2 Mu2.0019 In2.003 In1.017 0.23687976 -0.00000860 0.00000542 0.00000000 VJTIP 2 Mu2.0020 In2.003 In1.017 0.28263214 -0.00010265 0.00018648 -0.00000002 VJTIP 2 Mu2.0021 In2.003 In1.017 0.28457456 0.00011166 -0.00016425 -0.00000002 VJTIP 2 Mu2.0001 In2.004 In1.007 -0.01954546 -0.00002469 -0.00000400 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 0.00314963 -0.00001524 0.00000025 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 0.01610483 0.00003593 -0.00000452 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 0.02551069 0.00003019 -0.00000502 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.06928009 0.00004255 -0.00002403 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.07904105 -0.00001369 0.00001084 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.10793056 0.00003675 -0.00003489 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.14711987 0.00002282 -0.00003189 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.29561383 -0.00000870 0.00001358 0.00000000 VJTIP 2 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0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.010 -0.39022204 -0.00020546 -0.00025773 0.00000005 VJTIP 2 Mu2.0012 In2.006 In1.010 -0.38889275 0.00000548 0.00001452 0.00000000 VJTIP 2 Mu2.0013 In2.006 In1.010 -0.38773580 -0.00002770 -0.00004570 0.00000000 VJTIP 2 Mu2.0014 In2.006 In1.010 -0.34137911 -0.00074148 -0.00094810 0.00000070 VJTIP 2 Mu2.0015 In2.006 In1.010 -0.34046593 -0.00022688 -0.00030718 0.00000007 VJTIP 2 Mu2.0016 In2.006 In1.010 -0.33887883 -0.00028514 -0.00042754 0.00000012 VJTIP 2 Mu2.0017 In2.006 In1.010 -0.32562191 -0.00026287 -0.00031361 0.00000008 VJTIP 2 Mu2.0018 In2.006 In1.010 -0.32047612 -0.00061973 -0.00081643 0.00000051 VJTIP 2 Mu2.0019 In2.006 In1.010 -0.31747668 0.00005531 0.00003322 0.00000000 VJTIP 2 Mu2.0020 In2.006 In1.010 -0.27172430 -0.00039273 -0.00035095 0.00000014 VJTIP 2 Mu2.0021 In2.006 In1.010 -0.26978188 -0.00040797 -0.00032823 0.00000013 VJTIP 2 Mu2.0022 In2.006 In1.010 -0.24053364 -0.00003214 -0.00001123 0.00000000 VJTIP 2 Mu2.0023 In2.006 In1.010 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0.00000001 VJTIP 2 Mu2.0019 In2.007 In1.017 -0.52785665 0.00004001 0.00007782 0.00000000 VJTIP 2 Mu2.0020 In2.007 In1.017 -0.48210427 0.00033748 0.00060997 0.00000021 VJTIP 2 Mu2.0021 In2.007 In1.017 -0.48016185 -0.00001836 -0.00001312 0.00000000 VJTIP 2 Mu2.0022 In2.007 In1.017 -0.45091360 0.00000398 0.00001233 0.00000000 VJTIP 2 Mu2.0023 In2.007 In1.017 -0.43694969 0.00000489 0.00000313 0.00000000 VJTIP 2 Mu2.0024 In2.007 In1.017 -0.39594278 -0.00000803 -0.00002309 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.007 -0.19686380 -0.00002116 -0.00002329 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.007 -0.17416871 0.00000092 -0.00000184 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.007 -0.16121351 -0.00004558 -0.00004235 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.007 -0.15180765 0.00000865 0.00001374 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.007 -0.10803825 0.00000732 0.00000483 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.007 -0.09827729 -0.00001109 -0.00000387 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.007 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Mu2.0001 In2.008 In1.008 -0.21384690 -0.00000047 -0.00000014 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.008 -0.19115181 0.00001501 0.00003600 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.008 -0.17819661 0.00003462 0.00001809 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.008 -0.16879075 0.00001519 -0.00001762 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.008 -0.12502135 -0.00001514 -0.00001376 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.008 -0.11526039 0.00001628 0.00001449 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.008 -0.08637088 0.00001383 0.00001038 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.008 -0.04718158 0.00000154 0.00000149 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.008 0.10131239 -0.00000319 0.00000351 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.008 0.13017287 -0.00000762 0.00000718 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.008 0.18218616 -0.00004040 0.00005616 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.008 0.18351545 -0.00016007 0.00018111 -0.00000003 VJTIP 2 Mu2.0013 In2.008 In1.008 0.18467240 0.00007901 -0.00008312 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Mu2.0020 In2.008 In1.009 -0.26496269 -0.00029792 -0.00035587 0.00000011 VJTIP 2 Mu2.0021 In2.008 In1.009 -0.26302026 0.00029992 0.00036682 0.00000011 VJTIP 2 Mu2.0022 In2.008 In1.009 -0.23377202 0.00003425 0.00003691 0.00000000 VJTIP 2 Mu2.0023 In2.008 In1.009 -0.21980811 0.00002307 0.00002986 0.00000000 VJTIP 2 Mu2.0024 In2.008 In1.009 -0.17880120 0.00000637 0.00000599 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.010 -0.83624961 -0.00001557 -0.00005032 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.010 -0.81355452 -0.00002925 -0.00006141 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.010 -0.80059932 -0.00002062 -0.00003761 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.010 -0.79119346 -0.00000638 0.00000280 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.010 -0.74742406 0.00000203 0.00000021 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.010 -0.73766310 -0.00000924 -0.00000744 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.010 -0.70877359 -0.00001746 -0.00003363 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.010 -0.66958428 -0.00000182 0.00000304 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.010 -0.52109032 -0.00000406 -0.00000807 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.010 -0.49222984 0.00000984 0.00000616 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.010 -0.44021654 0.00012708 0.00020653 0.00000003 VJTIP 2 Mu2.0012 In2.008 In1.010 -0.43888725 -0.00000936 -0.00003387 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.010 -0.43773030 -0.00008302 -0.00010740 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.010 -0.39137361 0.00011193 0.00012288 0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.010 -0.39046043 -0.00032144 -0.00043269 0.00000014 VJTIP 2 Mu2.0016 In2.008 In1.010 -0.38887333 -0.00003336 0.00009160 0.00000000 VJTIP 2 Mu2.0017 In2.008 In1.010 -0.37561641 0.00009480 0.00010093 0.00000001 VJTIP 2 Mu2.0018 In2.008 In1.010 -0.37047062 0.00047024 0.00067455 0.00000032 VJTIP 2 Mu2.0019 In2.008 In1.010 -0.36747118 -0.00031707 -0.00043150 0.00000014 VJTIP 2 Mu2.0020 In2.008 In1.010 -0.32171880 -0.00019195 -0.00025507 0.00000005 VJTIP 2 Mu2.0021 In2.008 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0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.011 -0.51635354 -0.00000081 -0.00000399 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.011 -0.46434024 -0.00009914 -0.00013183 0.00000001 VJTIP 2 Mu2.0012 In2.008 In1.011 -0.46301095 -0.00002072 -0.00002086 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.011 -0.46185400 -0.00000673 -0.00000251 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.011 -0.41549731 -0.00011595 -0.00008587 0.00000001 VJTIP 2 Mu2.0015 In2.008 In1.011 -0.41458413 0.00017873 0.00026823 0.00000005 VJTIP 2 Mu2.0016 In2.008 In1.011 -0.41299703 -0.00028286 -0.00037519 0.00000011 VJTIP 2 Mu2.0017 In2.008 In1.011 -0.39974011 -0.00002360 -0.00002012 0.00000000 VJTIP 2 Mu2.0018 In2.008 In1.011 -0.39459432 -0.00004079 -0.00006355 0.00000000 VJTIP 2 Mu2.0019 In2.008 In1.011 -0.39159489 -0.00016939 -0.00025414 0.00000004 VJTIP 2 Mu2.0020 In2.008 In1.011 -0.34584251 -0.00008551 -0.00009968 0.00000001 VJTIP 2 Mu2.0021 In2.008 In1.011 -0.34390008 0.00005447 0.00003989 0.00000000 VJTIP 2 Mu2.0022 In2.008 In1.011 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Mu2.0011 In2.008 In1.012 -0.52927382 0.00003946 0.00007045 0.00000000 VJTIP 2 Mu2.0012 In2.008 In1.012 -0.52794453 -0.00004782 -0.00008300 0.00000000 VJTIP 2 Mu2.0013 In2.008 In1.012 -0.52678758 -0.00008146 -0.00011606 0.00000001 VJTIP 2 Mu2.0014 In2.008 In1.012 -0.48043089 -0.00002119 -0.00004191 0.00000000 VJTIP 2 Mu2.0015 In2.008 In1.012 -0.47951771 -0.00005368 -0.00005576 0.00000000 VJTIP 2 Mu2.0016 In2.008 In1.012 -0.47793061 -0.00013124 -0.00012885 0.00000002 VJTIP 2 Mu2.0017 In2.008 In1.012 -0.46467369 0.00006345 0.00012523 0.00000001 VJTIP 2 Mu2.0018 In2.008 In1.012 -0.45952790 0.00016735 0.00023034 0.00000004 VJTIP 2 Mu2.0019 In2.008 In1.012 -0.45652846 -0.00021975 -0.00032259 0.00000007 VJTIP 2 Mu2.0020 In2.008 In1.012 -0.41077608 -0.00007513 -0.00011943 0.00000001 VJTIP 2 Mu2.0021 In2.008 In1.012 -0.40883366 0.00053779 0.00116096 0.00000062 VJTIP 2 Mu2.0022 In2.008 In1.012 -0.37958542 0.00008418 0.00016113 0.00000001 VJTIP 2 Mu2.0023 In2.008 In1.012 -0.36562150 0.00005288 0.00011226 0.00000001 VJTIP 2 Mu2.0024 In2.008 In1.012 -0.32461460 -0.00000345 0.00000961 0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.013 -0.94087277 0.00000702 0.00000828 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.013 -0.91817769 0.00000153 -0.00000161 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.013 -0.90522249 -0.00003647 -0.00004235 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.013 -0.89581662 0.00004717 0.00005707 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.013 -0.85204723 0.00000742 0.00001303 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.013 -0.84228626 -0.00000071 0.00000655 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.013 -0.81339675 0.00000513 0.00000877 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.013 -0.77420745 -0.00000144 -0.00000505 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.013 -0.62571349 0.00000301 0.00004065 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.013 -0.59685301 -0.00001436 -0.00002308 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.013 -0.54483971 -0.00015775 -0.00021963 0.00000003 VJTIP 2 Mu2.0012 In2.008 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0.00000000 VJTIP 2 Mu2.0001 In2.008 In1.014 -0.96314184 -0.00000341 -0.00000051 0.00000000 VJTIP 2 Mu2.0002 In2.008 In1.014 -0.94044675 0.00004288 0.00009050 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.014 -0.92749155 0.00000169 -0.00001877 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.014 -0.91808568 -0.00003744 -0.00008236 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.014 -0.87431629 0.00004058 0.00003441 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.014 -0.86455532 -0.00001031 -0.00000222 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.014 -0.83566582 0.00000525 0.00002013 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.014 -0.79647651 -0.00001598 -0.00002271 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.014 -0.64798255 -0.00002381 -0.00005059 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.014 -0.61912207 0.00001359 0.00000715 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.014 -0.56710877 0.00038811 0.00056369 0.00000022 VJTIP 2 Mu2.0012 In2.008 In1.014 -0.56577948 0.00012014 0.00017117 0.00000002 VJTIP 2 Mu2.0013 In2.008 In1.014 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Mu2.0002 In2.008 In1.015 -0.96115406 -0.00003321 -0.00005347 0.00000000 VJTIP 2 Mu2.0003 In2.008 In1.015 -0.94819886 0.00001246 0.00001700 0.00000000 VJTIP 2 Mu2.0004 In2.008 In1.015 -0.93879299 0.00002085 0.00004327 0.00000000 VJTIP 2 Mu2.0005 In2.008 In1.015 -0.89502360 -0.00000082 -0.00001805 0.00000000 VJTIP 2 Mu2.0006 In2.008 In1.015 -0.88526263 0.00000206 0.00000839 0.00000000 VJTIP 2 Mu2.0007 In2.008 In1.015 -0.85637313 -0.00001188 -0.00001468 0.00000000 VJTIP 2 Mu2.0008 In2.008 In1.015 -0.81718382 0.00000390 0.00000343 0.00000000 VJTIP 2 Mu2.0009 In2.008 In1.015 -0.66868986 0.00001621 0.00004912 0.00000000 VJTIP 2 Mu2.0010 In2.008 In1.015 -0.63982938 0.00000805 0.00001839 0.00000000 VJTIP 2 Mu2.0011 In2.008 In1.015 -0.58781608 -0.00016495 -0.00026924 0.00000004 VJTIP 2 Mu2.0012 In2.008 In1.015 -0.58648679 -0.00028628 -0.00050732 0.00000015 VJTIP 2 Mu2.0013 In2.008 In1.015 -0.58532984 0.00000590 0.00005497 0.00000000 VJTIP 2 Mu2.0014 In2.008 In1.015 -0.53897315 0.00001436 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0.00004635 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.007 -0.11900370 -0.00003856 -0.00003076 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.007 -0.09011419 -0.00003974 -0.00002492 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.007 -0.05092489 -0.00000933 -0.00000328 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.007 0.09756908 0.00000946 -0.00000661 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.007 0.12642956 0.00001547 -0.00001270 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.007 0.17844286 0.00006717 -0.00007214 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.007 0.17977215 0.00021798 -0.00024200 -0.00000005 VJTIP 2 Mu2.0013 In2.009 In1.007 0.18092910 -0.00029914 0.00033446 -0.00000010 VJTIP 2 Mu2.0014 In2.009 In1.007 0.22728579 0.00047209 -0.00059682 -0.00000028 VJTIP 2 Mu2.0015 In2.009 In1.007 0.22819897 -0.00122288 0.00155026 -0.00000190 VJTIP 2 Mu2.0016 In2.009 In1.007 0.22978607 -0.00062976 0.00080182 -0.00000050 VJTIP 2 Mu2.0017 In2.009 In1.007 0.24304299 0.00013806 -0.00017879 -0.00000002 VJTIP 2 Mu2.0018 In2.009 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VJTIP 2 Mu2.0010 In2.009 In1.008 0.10944646 0.00001410 -0.00001059 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.008 0.16145975 0.00003887 -0.00004478 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.008 0.16278904 -0.00020322 0.00020272 -0.00000004 VJTIP 2 Mu2.0013 In2.009 In1.008 0.16394599 -0.00023897 0.00024799 -0.00000006 VJTIP 2 Mu2.0014 In2.009 In1.008 0.21030269 -0.00004176 0.00005065 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.008 0.21121587 0.00023804 -0.00029256 -0.00000007 VJTIP 2 Mu2.0016 In2.009 In1.008 0.21280296 -0.00099557 0.00122895 -0.00000122 VJTIP 2 Mu2.0017 In2.009 In1.008 0.22605989 -0.00008925 0.00011382 -0.00000001 VJTIP 2 Mu2.0018 In2.009 In1.008 0.23120568 0.00049325 -0.00062482 -0.00000031 VJTIP 2 Mu2.0019 In2.009 In1.008 0.23420511 0.00068370 -0.00088984 -0.00000061 VJTIP 2 Mu2.0020 In2.009 In1.008 0.27995749 -0.00014474 0.00019372 -0.00000003 VJTIP 2 Mu2.0021 In2.009 In1.008 0.28189992 0.00005416 -0.00007298 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.009 -0.80021990 0.00000470 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0.00000012 VJTIP 2 Mu2.0022 In2.009 In1.015 -0.45885408 -0.00007906 -0.00013068 0.00000001 VJTIP 2 Mu2.0023 In2.009 In1.015 -0.44489017 -0.00002668 -0.00005167 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.015 -0.40388326 0.00000035 0.00000134 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.016 -1.02474309 -0.00005444 -0.00005806 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.016 -1.00204800 -0.00009150 -0.00010181 0.00000001 VJTIP 2 Mu2.0003 In2.009 In1.016 -0.98909280 0.00001185 0.00001117 0.00000000 VJTIP 2 Mu2.0004 In2.009 In1.016 -0.97968694 0.00002771 0.00002526 0.00000000 VJTIP 2 Mu2.0005 In2.009 In1.016 -0.93591754 -0.00007768 -0.00008470 0.00000001 VJTIP 2 Mu2.0006 In2.009 In1.016 -0.92615658 0.00004732 0.00004759 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.016 -0.89726707 0.00001176 0.00001041 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.016 -0.85807777 -0.00000016 -0.00000118 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.016 -0.70958380 0.00000365 -0.00000088 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.016 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0.00004274 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.017 -0.65453865 0.00061301 0.00087517 0.00000054 VJTIP 2 Mu2.0013 In2.009 In1.017 -0.65338170 0.00090592 0.00126144 0.00000114 VJTIP 2 Mu2.0014 In2.009 In1.017 -0.60702501 -0.00010324 -0.00012519 0.00000001 VJTIP 2 Mu2.0015 In2.009 In1.017 -0.60611183 0.00052070 0.00068364 0.00000036 VJTIP 2 Mu2.0016 In2.009 In1.017 -0.60452473 -0.00003474 -0.00008651 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.017 -0.59126781 0.00015193 0.00021408 0.00000003 VJTIP 2 Mu2.0018 In2.009 In1.017 -0.58612202 0.00032922 0.00043824 0.00000014 VJTIP 2 Mu2.0019 In2.009 In1.017 -0.58312258 0.00002329 0.00002701 0.00000000 VJTIP 2 Mu2.0020 In2.009 In1.017 -0.53737020 0.00007143 0.00012200 0.00000001 VJTIP 2 Mu2.0021 In2.009 In1.017 -0.53542778 -0.00011700 -0.00019116 0.00000002 VJTIP 2 Mu2.0022 In2.009 In1.017 -0.50617954 -0.00003886 -0.00006239 0.00000000 VJTIP 2 Mu2.0023 In2.009 In1.017 -0.49221562 -0.00002180 -0.00003896 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.017 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0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.36623959 0.00011726 0.00012154 0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.36553189 0.00001327 -0.00001270 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.010 -0.36485091 -0.00002706 -0.00004955 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.35192381 -0.00004272 -0.00004855 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.010 -0.31864710 0.00019181 0.00017623 0.00000003 VJTIM 1 Mu1.0013 In1.013 In1.010 -0.31715190 0.00003675 0.00003201 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.010 -0.31611095 0.00013817 0.00013957 0.00000002 VJTIM 1 Mu1.0015 In1.013 In1.010 -0.30601667 0.00003002 0.00003056 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.010 -0.29684731 0.00017278 0.00024747 0.00000004 VJTIM 1 Mu1.0017 In1.013 In1.010 -0.29479728 0.00015459 0.00024824 0.00000004 VJTIM 1 Mu1.0018 In1.013 In1.010 -0.24754364 -0.00084332 -0.00089747 0.00000076 VJTIM 1 Mu1.0019 In1.013 In1.010 -0.24718989 -0.00077780 -0.00083745 0.00000065 VJTIM 1 Mu1.0020 In1.013 In1.010 -0.01939829 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Mu1.0012 In1.013 In1.011 -0.34277080 -0.00002280 -0.00001452 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.34127560 -0.00006137 -0.00006379 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.34023465 0.00011370 0.00012512 0.00000001 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.33014037 0.00000083 -0.00000139 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.32097101 0.00025236 0.00027580 0.00000007 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.31892098 -0.00026079 -0.00028201 0.00000007 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.27166734 -0.00052111 -0.00058702 0.00000031 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.27131359 0.00052797 0.00059232 0.00000031 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.04352199 0.00011481 0.00003124 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.04176304 -0.00004333 -0.00001102 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.75352388 -0.00015450 -0.00018422 0.00000003 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.72698677 0.00003481 0.00004162 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.68454858 0.00034512 0.00042942 0.00000015 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.68346802 0.00265627 0.00272428 0.00000724 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.68175111 0.00018918 0.00013483 0.00000003 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.65791813 -0.00041631 -0.00042753 0.00000018 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.63641808 0.00003921 0.00004018 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.45529687 0.00011514 0.00006996 0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.45458917 -0.00005282 -0.00007816 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.45390819 -0.00008533 -0.00009758 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.44098109 0.00001588 0.00002283 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.40770438 0.00002805 0.00003234 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.40620918 0.00002552 0.00003231 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.40516823 0.00005173 0.00006260 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.39507395 0.00000323 0.00000201 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.012 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0.00000489 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.23389405 -0.00016270 0.00017493 -0.00000003 VJTIM 1 Mu1.0009 In1.014 In1.008 0.23460176 -0.00004400 0.00002477 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.008 0.23528273 -0.00007477 0.00006631 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.24820984 0.00000591 -0.00000509 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.28148654 0.00031818 -0.00035488 -0.00000011 VJTIM 1 Mu1.0013 In1.014 In1.008 0.28298174 0.00022369 -0.00022786 -0.00000005 VJTIM 1 Mu1.0014 In1.014 In1.008 0.28402269 -0.00013540 0.00013487 -0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.008 0.29411698 -0.00004413 0.00004899 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.62997955 0.00067113 0.00057566 0.00000039 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.60344244 -0.00012123 -0.00011772 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.56100424 -0.00066852 -0.00072865 0.00000049 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.55992368 -0.00461833 -0.00468384 0.00002163 VJTIM 1 Mu1.0005 In1.014 In1.009 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0.00000003 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.36250371 -0.00004393 -0.00005695 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.35240943 -0.00004416 -0.00006540 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.34324007 0.00015882 0.00017661 0.00000003 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.34119005 0.00013483 0.00015264 0.00000002 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.29393640 -0.00045684 -0.00052592 0.00000024 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.29358265 -0.00044553 -0.00053383 0.00000024 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.06579106 -0.00011050 -0.00003477 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.06403210 -0.00006843 -0.00002045 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.77579295 -0.00017482 -0.00017034 0.00000003 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.74925584 0.00002157 0.00002106 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.70681764 0.00009793 0.00011118 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.70573708 -0.00068708 -0.00064637 0.00000044 VJTIM 1 Mu1.0005 In1.014 In1.012 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Mu1.0018 In1.014 In1.012 -0.35886998 -0.00005732 -0.00008377 0.00000000 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.35851623 0.00015095 0.00050476 0.00000008 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.13072463 0.00074780 0.00051721 0.00000039 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.12896568 0.00018902 0.00011781 0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.79135883 0.00114754 0.00097166 0.00000112 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.76482172 -0.00018801 -0.00016320 0.00000003 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.72238353 -0.00015549 -0.00006845 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.72130296 -0.00147713 -0.00132321 0.00000195 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.71958606 -0.00016548 -0.00022982 0.00000004 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.69575308 0.00025118 0.00022448 0.00000006 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.67425303 -0.00004362 -0.00003791 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.49313182 0.00000247 -0.00010649 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.49242412 0.00012069 0.00010069 0.00000001 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.49174314 0.00009899 0.00010555 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.47881604 0.00000132 0.00001311 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.44553933 -0.00012331 -0.00005388 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.44404413 -0.00005279 -0.00005197 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44300318 -0.00013420 -0.00013597 0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.43290890 -0.00001859 -0.00002811 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42373954 -0.00023960 -0.00027548 0.00000007 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42168951 -0.00017946 -0.00017312 0.00000003 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.37443586 0.00045998 0.00056434 0.00000026 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.37408212 0.00036312 0.00040117 0.00000015 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.14629052 0.00007879 0.00006304 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.14453157 0.00021739 0.00016016 0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.06805717 -0.00028196 -0.00008669 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.04152006 0.00003565 0.00000790 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 0.00091814 -0.00037305 0.00000187 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.007 0.00199870 -0.00049992 0.00000500 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.007 0.00371561 0.00022481 -0.00000452 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 0.02754858 0.00006679 -0.00000928 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 0.04904864 -0.00000370 -0.00000009 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.23016984 -0.00026275 0.00021841 -0.00000006 VJTIM 1 Mu1.0009 In1.015 In1.007 0.23087755 -0.00007264 0.00006155 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.007 0.23155853 0.00001258 -0.00000857 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.007 0.24448563 0.00002370 -0.00002700 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27776233 0.00041549 -0.00039564 -0.00000016 VJTIM 1 Mu1.0013 In1.015 In1.007 0.27925754 0.00029678 -0.00030168 -0.00000009 VJTIM 1 Mu1.0014 In1.015 In1.007 0.28029849 0.00027751 -0.00027971 -0.00000008 VJTIM 1 Mu1.0015 In1.015 In1.007 0.29039277 -0.00004994 0.00004974 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.29956213 -0.00020270 0.00020955 -0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.08504027 -0.00005893 0.00000091 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.05850316 0.00000474 0.00000076 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.01606496 -0.00041430 -0.00003773 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.01498440 0.00004046 0.00000328 0.00000000 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.01326749 0.00130078 0.00011007 0.00000014 VJTIM 1 Mu1.0006 In1.015 In1.008 0.01056548 -0.00004842 0.00000268 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 0.03206554 0.00001370 -0.00000082 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.21318674 0.00002698 -0.00006952 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.21389445 -0.00002388 0.00002387 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.008 0.21457542 0.00006392 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In1.011 -0.70502957 -0.00026145 -0.00024564 0.00000006 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.66259137 -0.00014395 -0.00012865 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.66151081 0.00078762 0.00076061 0.00000060 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.65979390 0.00003417 0.00000705 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.63596093 -0.00012426 -0.00012347 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.61446087 -0.00001707 -0.00001435 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.43333967 -0.00001643 0.00003693 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.43263196 0.00022700 0.00026067 0.00000006 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.43195098 0.00025427 0.00025684 0.00000007 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.41902388 0.00000008 -0.00001226 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.38574718 -0.00024732 -0.00031349 0.00000008 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.38425197 -0.00036315 -0.00038917 0.00000014 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.38321102 -0.00036091 -0.00040649 0.00000015 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.37311674 0.00004863 0.00006809 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.36394738 0.00001134 0.00000884 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.36189736 -0.00007013 -0.00009733 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.31464371 -0.00014386 -0.00016527 0.00000002 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.31428996 0.00001295 0.00003996 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.08649837 -0.00044010 -0.00020485 0.00000009 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08473941 -0.00050423 -0.00022622 0.00000011 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.79650026 0.00019105 0.00009925 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.76996315 -0.00004139 -0.00002442 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.72752495 -0.00013430 -0.00009283 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.72644439 -0.00071848 -0.00063494 0.00000046 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.72472748 0.00608649 0.00558524 0.00003399 VJTIM 1 Mu1.0006 In1.015 In1.012 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1 Mu1.0019 In1.015 In1.012 -0.37922354 0.00017245 -0.00011457 -0.00000002 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.15143194 -0.00077098 -0.00058553 0.00000045 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.14967299 -0.00014123 -0.00009622 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.81206614 0.00213114 0.00175097 0.00000373 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.78552903 -0.00032401 -0.00027058 0.00000009 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.74309084 -0.00104991 -0.00091891 0.00000096 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.74201027 0.00034038 0.00038748 0.00000013 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.74029337 0.00080265 0.00072671 0.00000058 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.71646039 -0.00007383 -0.00007227 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.69496034 -0.00002617 -0.00002049 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.51383913 -0.00014847 -0.00003671 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.51313143 0.00021047 0.00022899 0.00000005 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.51245045 0.00026611 0.00025536 0.00000007 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.49952335 -0.00000019 -0.00001261 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.46624664 -0.00004052 -0.00011493 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.46475144 -0.00013319 -0.00013523 0.00000002 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46371049 -0.00011738 -0.00014200 0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.45361621 0.00004098 0.00005236 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.44444685 -0.00040302 -0.00044744 0.00000018 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.44239682 -0.00028243 -0.00035323 0.00000010 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.39514317 -0.00028898 -0.00032182 0.00000009 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.39478943 -0.00045302 -0.00048533 0.00000022 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.16699783 -0.00043924 -0.00035289 0.00000016 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.16523888 -0.00032967 -0.00025008 0.00000008 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.83433520 0.00043551 0.00022243 0.00000010 VJTIM 1 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In1.007 0.00738105 0.00004757 -0.00000210 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.007 0.02888110 -0.00001245 0.00000113 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.21000231 0.00003017 -0.00002367 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.21071002 -0.00002144 0.00002784 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.21139099 0.00003932 -0.00003967 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.22431809 -0.00000921 0.00001018 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.25759480 0.00011893 -0.00011127 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.007 0.25909000 0.00002366 -0.00001102 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.26013095 -0.00017409 0.00015058 -0.00000003 VJTIM 1 Mu1.0015 In1.016 In1.007 0.27022524 -0.00001326 0.00001539 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.27939460 -0.00016353 0.00015839 -0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.007 0.28144462 0.00041652 -0.00041214 -0.00000017 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.10520780 0.00015585 0.00008354 0.00000001 VJTIM 1 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0.00022512 -0.00000005 VJTIM 1 Mu1.0015 In1.016 In1.008 0.25324213 0.00001345 -0.00001513 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.008 0.26241149 -0.00021633 0.00021167 -0.00000005 VJTIM 1 Mu1.0017 In1.016 In1.008 0.26446152 -0.00016868 0.00016621 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.67085439 -0.00055611 -0.00046935 0.00000026 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.64431728 0.00008923 0.00008158 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.60187909 -0.00094804 -0.00096120 0.00000091 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.60079853 0.00043642 0.00043811 0.00000019 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.59908162 -0.00030114 -0.00030577 0.00000009 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.57524864 -0.00008157 -0.00009135 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.55374859 0.00001918 0.00003059 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.37262738 0.00001306 -0.00000679 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.37191968 -0.00000562 0.00003829 0.00000000 VJTIM 1 Mu1.0010 In1.016 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0.00000274 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.70107340 0.00023346 0.00022254 0.00000005 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.65863520 -0.00102110 -0.00095894 0.00000098 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.65755464 -0.00700106 -0.00690338 0.00004833 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.65583773 0.00104229 0.00099914 0.00000104 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.63200476 0.00107581 0.00108431 0.00000117 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.61050470 -0.00003400 -0.00002423 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.42938350 0.00034025 0.00027709 0.00000009 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.42867579 0.00002787 -0.00001064 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.42799481 -0.00006545 -0.00007816 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.41506771 -0.00009764 -0.00010108 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.38179101 0.00009268 -0.00002074 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.38029580 0.00003779 0.00010505 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.010 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1 Mu1.0006 In1.016 In1.011 -0.65612846 0.00001313 0.00001236 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.63462841 0.00001222 0.00001202 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.45350720 0.00003075 0.00001824 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.45279949 -0.00007981 -0.00005755 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.45211852 -0.00011967 -0.00014106 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.43919142 -0.00000105 0.00000304 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.40591471 0.00005239 0.00002643 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.40441951 0.00007996 0.00012505 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.40337856 0.00012249 0.00010889 0.00000001 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.39328427 0.00000417 0.00001283 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.38411491 0.00017326 0.00019852 0.00000003 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.38206489 -0.00016276 -0.00018921 0.00000003 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.33481124 -0.00037525 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0.00001916 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.18017707 -0.00000118 0.00000319 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.008 0.21345378 -0.00006890 0.00001613 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.008 0.21494898 0.00005326 -0.00003226 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.008 0.21598993 0.00005748 -0.00005420 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.008 0.22608422 -0.00000185 0.00001053 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.008 0.23525358 -0.00020826 0.00019413 -0.00000004 VJTIM 1 Mu1.0017 In1.017 In1.008 0.23730360 -0.00007446 0.00006917 -0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.008 0.28455725 0.00019174 -0.00021175 -0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.008 0.28491099 0.00019243 -0.00015209 -0.00000003 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.69801231 0.00111925 0.00096762 0.00000108 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.67147520 -0.00017412 -0.00016060 0.00000003 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.62903701 0.00025989 0.00024681 0.00000006 VJTIM 1 Mu1.0004 In1.017 In1.009 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1 Mu1.0017 In1.017 In1.009 -0.32834299 0.00018679 0.00016305 0.00000003 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.28108934 -0.00034630 -0.00042300 0.00000015 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28073560 0.00054362 0.00063202 0.00000034 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.05294400 -0.00009591 0.00000964 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.05118505 -0.00029983 -0.00005075 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.75476843 -0.00011618 -0.00015139 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.72823132 0.00001506 0.00001577 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.68579312 0.00029179 0.00029118 0.00000008 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.68471256 -0.00049176 -0.00039843 0.00000020 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.68299565 -0.00429539 -0.00421738 0.00001812 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.65916268 0.00022464 0.00019120 0.00000004 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.63766262 -0.00003934 -0.00004225 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.45654142 -0.00004516 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VJTIM 1 Mu1.0013 In1.017 In1.011 -0.43157743 -0.00013806 -0.00017183 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.43053648 -0.00013303 -0.00015433 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.42044219 -0.00001971 -0.00004424 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.41127283 0.00003113 0.00004210 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.40922281 -0.00006534 -0.00006937 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.36196916 -0.00018880 -0.00022723 0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.36161542 0.00005320 0.00003642 0.00000000 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13382382 -0.00010984 -0.00003228 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.13206486 -0.00013054 -0.00004600 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.84382571 -0.00006631 -0.00008393 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.81728860 0.00000570 0.00000914 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.77485040 0.00001379 0.00003700 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.77376984 0.00036246 0.00030826 0.00000011 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.77205293 0.00370211 0.00327039 0.00001211 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.74821996 -0.00017011 -0.00013804 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.72671990 0.00004471 0.00004331 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.54559870 0.00004046 0.00004454 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.54489099 0.00000595 -0.00001675 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.54421001 0.00004005 0.00006168 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.53128291 0.00002448 0.00001331 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.49800620 -0.00010758 -0.00009763 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.49651100 -0.00003933 -0.00006777 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.49547005 0.00000825 0.00001081 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.48537577 0.00000587 0.00000249 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.47620641 0.00010812 0.00012175 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.012 -0.47415638 0.00019708 0.00015779 0.00000003 VJTIM 1 Mu1.0018 In1.017 In1.012 -0.42690274 -0.00000459 -0.00001204 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.012 -0.42654899 -0.00075525 -0.00032694 0.00000025 VJTIM 1 Mu1.0020 In1.017 In1.012 -0.19875739 0.00073957 0.00066515 0.00000049 VJTIM 1 Mu1.0021 In1.017 In1.012 -0.19699844 0.00006903 0.00005809 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.85939159 0.00127855 0.00103975 0.00000133 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.83285448 -0.00020003 -0.00016460 0.00000003 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.79041629 -0.00044175 -0.00036486 0.00000016 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.78933573 -0.00046548 -0.00037411 0.00000017 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.78761882 0.00029168 0.00024683 0.00000007 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.76378584 0.00007396 0.00005814 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.74228579 -0.00003050 -0.00002881 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.56116458 -0.00009562 -0.00008553 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.56045688 0.00016514 0.00012643 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.55977590 0.00014409 0.00012131 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.54684880 0.00000639 0.00000325 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.51357209 -0.00001807 0.00006847 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.51207689 0.00000464 -0.00001413 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.51103594 -0.00008227 -0.00009409 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.50094166 -0.00004189 -0.00005163 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.49177230 -0.00043554 -0.00041143 0.00000018 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.48972227 -0.00017586 -0.00015423 0.00000003 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.44246863 0.00000983 0.00003234 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.44211488 -0.00037969 -0.00048504 0.00000018 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21432328 -0.00022041 -0.00020466 0.00000005 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21256433 0.00005922 0.00004656 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.88166066 -0.00014175 -0.00016438 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.85512355 0.00002092 0.00002492 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.81268535 -0.00040618 -0.00036221 0.00000015 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.81160479 0.00046657 0.00034742 0.00000016 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.80988788 0.00271524 0.00244220 0.00000663 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.78605490 -0.00017891 -0.00013751 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.76455485 0.00002863 0.00002169 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.58343365 -0.00031315 -0.00022642 0.00000007 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.58272594 0.00015115 0.00015067 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.58204496 0.00001959 -0.00004619 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.56911786 0.00002011 0.00001644 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.53584115 -0.00042223 -0.00051180 0.00000022 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.53434595 0.00002390 0.00005961 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.53330500 -0.00016393 -0.00018010 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.52321072 0.00003732 0.00005299 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.51404136 -0.00033445 -0.00029871 0.00000010 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.51199133 -0.00002443 -0.00006794 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.46473769 -0.00016059 -0.00017685 0.00000003 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.46438394 0.00046011 0.00088332 0.00000041 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.23659234 -0.00105251 -0.00096397 0.00000101 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.23483339 -0.00024276 -0.00020192 0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.90236797 -0.00073681 -0.00052396 0.00000039 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.87583086 0.00011172 0.00007333 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.83339266 0.00035478 0.00029901 0.00000011 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.83231210 -0.00000826 0.00000115 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.83059519 -0.00216448 -0.00186668 0.00000404 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.80676221 0.00007763 0.00005730 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.78526216 -0.00001877 -0.00000367 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.60414096 0.00032359 0.00026415 0.00000009 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.60343325 -0.00024578 -0.00019334 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.60275227 0.00001031 0.00010570 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.58982517 0.00002102 0.00000721 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.55654846 0.00009603 0.00013394 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.55505326 0.00013989 -0.00015700 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.55401231 0.00012604 0.00015027 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.54391803 -0.00003561 -0.00005450 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.53474867 0.00005959 0.00007591 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.53269864 -0.00004532 -0.00005157 0.00000000 VJTIM 1 Mu1.0018 In1.017 In1.015 -0.48544500 0.00011513 0.00013265 0.00000002 VJTIM 1 Mu1.0019 In1.017 In1.015 -0.48509125 0.00024649 0.00005619 0.00000001 VJTIM 1 Mu1.0020 In1.017 In1.015 -0.25729965 0.00315138 0.00304270 0.00000959 VJTIM 1 Mu1.0021 In1.017 In1.015 -0.25554070 0.00037798 0.00035006 0.00000013 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.92253550 0.00242129 0.00189530 0.00000459 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.89599839 -0.00037905 -0.00029909 0.00000011 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.85356019 -0.00051307 -0.00040864 0.00000021 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.85247963 -0.00074520 -0.00060170 0.00000045 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.85076272 0.00050757 0.00041360 0.00000021 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.82692975 0.00011095 0.00008957 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.80542969 -0.00004635 -0.00003885 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.62430849 -0.00011954 -0.00011914 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.62360078 0.00031651 0.00024797 0.00000008 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.62291981 0.00033584 0.00025277 0.00000008 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.60999270 -0.00000265 -0.00000565 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.57671600 -0.00029375 0.00002308 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.57522080 -0.00011103 -0.00021234 0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.57417984 -0.00021259 -0.00023282 0.00000005 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.56408556 -0.00002571 -0.00006317 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.55491620 -0.00030877 -0.00028024 0.00000009 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.55286618 -0.00021875 -0.00018907 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.50561253 -0.00021869 -0.00024220 0.00000005 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.50525879 -0.00038370 -0.00041722 0.00000016 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.27746719 -0.00065930 -0.00066030 0.00000044 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.27570823 -0.00014037 -0.00013207 0.00000002 VJTIM 1 Mu1.0001 In2.004 In2.003 0.05796063 0.00001549 -0.00000416 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.08449774 -0.00000384 0.00000181 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.12693594 0.00048783 -0.00035474 -0.00000017 VJTIM 1 Mu1.0004 In2.004 In2.003 0.12801650 0.00011631 -0.00008056 -0.00000001 VJTIM 1 Mu1.0005 In2.004 In2.003 0.12973341 0.00006893 -0.00004599 0.00000000 VJTIM 1 Mu1.0006 In2.004 In2.003 0.15356638 -0.00002381 0.00001745 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.17506644 0.00000586 -0.00000412 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.01838014 -0.00002164 -0.00000190 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 0.00815697 0.00000065 0.00000002 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 0.05059517 -0.00062871 0.00019274 -0.00000012 VJTIM 1 Mu1.0004 In2.005 In2.003 0.05167573 -0.00012614 0.00003660 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.05339264 -0.00007384 0.00002013 0.00000000 VJTIM 1 Mu1.0006 In2.005 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1 Mu1.0008 In2.005 In2.004 -0.34211072 -0.00005078 -0.00003945 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.34140301 -0.00002618 -0.00002839 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.34072204 0.00003215 0.00002742 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.32779494 0.00001089 0.00001002 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.29451823 -0.00009305 -0.00008516 0.00000001 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.29302303 -0.00002711 -0.00006382 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.29198208 0.00001987 0.00004152 0.00000000 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.28188779 0.00001266 0.00000891 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.27271843 -0.00001644 -0.00008502 0.00000000 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.27066841 0.00013354 0.00013717 0.00000002 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.22341476 -0.00003019 -0.00025383 0.00000001 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.22306102 0.00011325 0.00010840 0.00000001 VJTIM 1 Mu1.0020 In2.005 In2.004 0.00473058 -0.00012817 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0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.53944777 0.00009906 0.00006277 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.53876679 0.00013274 0.00008648 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.52583969 0.00001615 0.00000982 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.49256298 -0.00001594 -0.00001700 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.49106778 -0.00001628 -0.00002616 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.49002683 -0.00001912 -0.00002633 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.47993255 0.00000407 0.00000388 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.47076319 0.00013711 0.00016895 0.00000002 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.46871316 0.00012748 0.00014147 0.00000002 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.42145952 0.00000340 0.00000869 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.42110577 0.00003277 0.00003440 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.19331417 -0.00004028 -0.00003470 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.19155522 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0.00000000 VJTIM 2 Mu2.0005 In2.001 In1.003 4.20570347 -0.12531885 0.02991662 -0.00374912 VJTIM 2 Mu2.0005 In2.001 In1.004 4.20114708 -0.13514049 0.03229359 -0.00436417 VJTIM 2 Mu2.0006 In2.001 In1.004 4.20254941 -0.13426611 0.03207428 -0.00430649 VJTIM 2 Mu2.0021 In2.002 In1.005 4.15842472 0.14799678 -0.03583180 -0.00530299 VJTIM 2 Mu2.0001 In2.003 In1.009 0.11613363 0.00018582 -0.00012097 -0.00000002 VJTIM 2 Mu2.0002 In2.003 In1.009 0.11784622 0.00005308 -0.00003507 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.009 0.14270815 -0.00002807 0.00002169 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 0.18481170 -0.00071069 0.00071778 -0.00000051 VJTIM 2 Mu2.0005 In2.003 In1.009 0.18647315 0.00033013 -0.00034554 -0.00000011 VJTIM 2 Mu2.0006 In2.003 In1.009 0.18787547 -0.00018616 0.00019581 -0.00000004 VJTIM 2 Mu2.0007 In2.003 In1.009 0.21089453 0.00011584 -0.00012347 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.009 0.25649691 -0.00008977 0.00010763 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.010 0.05937752 0.00001603 -0.00000565 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.06109011 -0.00000377 0.00000562 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.08595204 -0.00000364 0.00000170 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.12805558 0.00010189 -0.00008702 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.010 0.12971703 0.00085997 -0.00065489 -0.00000056 VJTIM 2 Mu2.0006 In2.003 In1.010 0.13111936 0.00041443 -0.00032517 -0.00000013 VJTIM 2 Mu2.0007 In2.003 In1.010 0.15413841 0.00001061 -0.00000696 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.19974079 0.00215294 -0.00224621 -0.00000484 VJTIM 2 Mu2.0001 In2.003 In1.011 0.03525381 0.00016439 -0.00003733 -0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.011 0.03696640 0.00004674 -0.00001123 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.011 0.06182833 -0.00002921 0.00001113 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.10393188 -0.00073743 0.00046215 -0.00000034 VJTIM 2 Mu2.0005 In2.003 In1.011 0.10559333 0.00043260 -0.00027975 -0.00000012 VJTIM 2 Mu2.0006 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0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.012 0.27062680 0.00012072 -0.00012136 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.012 0.28409344 -0.00000668 0.00000621 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.04524565 -0.00000096 0.00000145 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.04353306 0.00000032 0.00000073 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 -0.01867113 -0.00000201 -0.00000027 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.013 0.02343241 -0.00088750 0.00011951 -0.00000011 VJTIM 2 Mu2.0005 In2.003 In1.013 0.02509386 0.00017259 -0.00001606 0.00000000 VJTIM 2 Mu2.0006 In2.003 In1.013 0.02649619 -0.00002450 -0.00000319 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.013 0.04951525 0.00012123 -0.00003340 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.013 0.09511762 0.00013737 -0.00007955 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.013 0.25364103 0.00011683 -0.00010614 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.013 0.25431994 -0.00012154 0.00011389 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.013 0.25506091 0.00014187 -0.00012968 -0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.013 0.26852755 -0.00001007 0.00000877 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.06751471 -0.00006482 -0.00002617 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.06580212 0.00013511 0.00005608 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.04094019 -0.00000103 -0.00000011 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 0.00116335 -0.00017813 0.00000089 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.014 0.00282480 0.00110591 -0.00001811 -0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.014 0.00422713 -0.00040996 0.00001144 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.014 0.02724618 0.00004537 -0.00000631 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.07284856 -0.00171002 0.00077082 -0.00000132 VJTIM 2 Mu2.0009 In2.003 In1.014 0.23137197 0.00014899 -0.00013273 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.014 0.23205088 -0.00011032 0.00008741 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.014 0.23279185 0.00019520 -0.00017086 -0.00000003 VJTIM 2 Mu2.0012 In2.003 In1.014 0.24625849 -0.00001581 0.00001452 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.014 0.27971590 0.00010206 -0.00010625 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.014 0.28062889 -0.00043545 0.00043361 -0.00000019 VJTIM 2 Mu2.0015 In2.003 In1.014 0.28216768 -0.00024779 0.00025649 -0.00000006 VJTIM 2 Mu2.0016 In2.003 In1.014 0.29407809 -0.00004758 0.00003147 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.08822202 0.00010775 0.00004984 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.08650943 0.00009683 0.00004046 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.06164750 -0.00001097 -0.00000374 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.01954396 0.00036146 0.00004068 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.01788251 0.00200832 0.00021603 0.00000043 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.01648018 0.00043989 0.00004079 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.015 0.00653887 0.00000461 -0.00000026 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.015 0.05214125 0.00086632 -0.00028463 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In2.003 In1.016 0.25320325 -0.00001807 0.00002104 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.016 0.25977173 0.00038342 -0.00037911 -0.00000015 VJTIM 2 Mu2.0018 In2.003 In1.016 0.26190952 0.00018529 -0.00018734 -0.00000003 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.13554748 0.00005693 0.00004102 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.13383488 0.00008043 0.00005390 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.10897295 -0.00001289 -0.00000744 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.06686941 -0.00013053 -0.00004716 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.06520796 0.00131231 0.00049869 0.00000065 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.06380563 0.00007048 0.00002301 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.04078658 0.00005526 0.00001281 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 0.00481580 -0.00021405 0.00000639 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.017 0.16333921 0.00000217 -0.00000762 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.16401812 -0.00000640 0.00000244 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.017 0.16475909 0.00011765 -0.00010186 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.17822573 0.00000289 -0.00000345 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.21168314 0.00007144 -0.00007783 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.017 0.21259613 -0.00013425 0.00012234 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.017 0.21413492 -0.00024747 0.00021938 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.017 0.22604533 0.00000124 -0.00001491 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.017 0.23261382 -0.00013804 0.00012002 -0.00000002 VJTIM 2 Mu2.0018 In2.003 In1.017 0.23475160 0.00017908 -0.00016273 -0.00000003 VJTIM 2 Mu2.0019 In2.003 In1.017 0.28027868 -0.00008998 0.00015456 -0.00000001 VJTIM 2 Mu2.0020 In2.003 In1.017 0.28414192 0.00014356 -0.00015282 -0.00000002 VJTIM 2 Mu2.0001 In2.004 In1.007 0.07680573 0.00019197 -0.00007180 -0.00000001 VJTIM 2 Mu2.0002 In2.004 In1.007 0.07851832 0.00005624 -0.00002122 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.007 0.10338025 -0.00002432 0.00001374 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.14548380 -0.00033335 0.00018961 -0.00000006 VJTIM 2 Mu2.0005 In2.004 In1.007 0.14714525 0.00014236 -0.00008989 -0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.007 0.14854757 -0.00022158 0.00019140 -0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.007 0.17156663 0.00004577 -0.00003861 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.21716901 -0.00029427 0.00031282 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.008 0.05982263 -0.00000588 0.00000935 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.06153522 -0.00001110 0.00001107 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.08639715 0.00000490 -0.00000270 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.12850070 0.00027798 -0.00026442 -0.00000007 VJTIM 2 Mu2.0005 In2.004 In1.008 0.13016214 0.00035857 -0.00025476 -0.00000009 VJTIM 2 Mu2.0006 In2.004 In1.008 0.13156447 0.00085317 -0.00066244 -0.00000057 VJTIM 2 Mu2.0007 In2.004 In1.008 0.15458353 -0.00003575 0.00003078 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 0.20018590 0.00215752 -0.00225989 -0.00000488 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.50582396 -0.00097783 -0.00097617 0.00000095 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.50411137 -0.00023911 -0.00023076 0.00000006 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.47924944 0.00014776 0.00015813 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43714589 0.00259569 0.00261595 0.00000679 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43548445 -0.00090264 -0.00093556 0.00000084 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43408212 0.00046482 0.00055036 0.00000026 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.41106306 -0.00040722 -0.00044297 0.00000018 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.36546069 0.00036947 0.00038838 0.00000014 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.20693728 0.00007806 0.00003661 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.20625837 -0.00000050 0.00000361 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.20551739 0.00001793 0.00000135 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.19205076 -0.00004421 -0.00002607 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.15859334 -0.00005076 -0.00004812 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.15768035 -0.00012181 -0.00008440 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.15614157 0.00001948 0.00002495 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.14423116 0.00000583 -0.00000999 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.13766267 0.00002966 0.00003954 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13552488 0.00005510 0.00005984 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.08999781 -0.00003844 -0.00002357 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08613456 0.00008897 0.00004548 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.09228369 0.00001367 -0.00000758 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.13992843 -0.00021136 0.00015164 -0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.009 0.14162825 0.00020191 -0.00014910 -0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.009 0.18926752 -0.00009656 0.00008946 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.56258008 0.00013315 0.00015240 0.00000002 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.56086748 -0.00051366 -0.00051858 0.00000027 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.53600555 -0.00000982 -0.00001483 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49390201 -0.00092278 -0.00110772 0.00000102 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.49224056 -0.00314823 -0.00353636 0.00001113 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.49083823 -0.00332585 -0.00376258 0.00001251 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.46781918 0.00005315 0.00007368 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.42221680 -0.00935160 -0.01055740 0.00009873 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.26369339 -0.00000897 -0.00000374 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.26301448 0.00006610 0.00004758 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.26227351 0.00005858 0.00003956 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.24880687 0.00001085 0.00000975 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.21534946 0.00001887 -0.00001605 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.21443647 0.00008990 0.00010457 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.21289768 0.00005544 0.00002221 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.20098727 -0.00002545 -0.00000766 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.19441878 0.00018438 0.00015327 0.00000003 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.19228100 -0.00017748 -0.00014167 0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.14675392 -0.00061371 -0.00055505 0.00000034 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.14289068 -0.00059917 -0.00052966 0.00000032 VJTIM 2 Mu2.0021 In2.004 In1.010 0.03552757 -0.00017231 0.00004235 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.010 0.08317231 0.00059049 -0.00026149 -0.00000015 VJTIM 2 Mu2.0023 In2.004 In1.010 0.08487213 0.00054881 -0.00024264 -0.00000013 VJTIM 2 Mu2.0024 In2.004 In1.010 0.13251140 0.00263990 -0.00193636 -0.00000511 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.58670378 -0.00090574 -0.00090950 0.00000082 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.58499119 -0.00027197 -0.00026992 0.00000007 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.56012926 0.00013432 0.00014028 0.00000002 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.51802571 0.00293313 0.00314313 0.00000922 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.51636426 -0.00144444 -0.00157017 0.00000227 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.51496194 0.00032444 0.00038403 0.00000012 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.49194288 -0.00046359 -0.00051260 0.00000024 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.44634050 -0.00050873 -0.00056064 0.00000029 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.28781710 0.00010869 0.00009567 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28713819 -0.00001967 0.00000722 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28639721 0.00005312 0.00001885 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.27293057 -0.00003477 -0.00003212 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.23947316 -0.00006839 -0.00009381 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23856017 -0.00007562 -0.00005647 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23702138 0.00006359 0.00008851 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.22511097 -0.00004684 -0.00004819 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21854249 -0.00021478 -0.00020870 0.00000004 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21640470 -0.00022363 -0.00021339 0.00000005 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.17087763 0.00061810 0.00053203 0.00000033 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16701438 -0.00058373 -0.00050854 0.00000030 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01140387 0.00000820 -0.00000045 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.05904861 0.00022534 -0.00006915 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.011 0.06074843 -0.00024127 0.00007573 -0.00000002 VJTIM 2 Mu2.0024 In2.004 In1.011 0.10838770 -0.00003056 0.00001159 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.65163736 -0.00024242 -0.00022929 0.00000006 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.64992476 -0.00050720 -0.00051697 0.00000026 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.62506284 0.00005445 0.00005430 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.58295929 0.00010622 0.00006587 0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.58129784 -0.00251174 -0.00271154 0.00000681 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.57989552 0.00263518 0.00262394 0.00000691 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.55687646 -0.00011977 -0.00012125 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.51127408 0.01063802 0.01131807 0.00012040 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.35275067 0.00007623 0.00006973 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35207176 0.00000785 -0.00001013 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.35133079 0.00004726 0.00002161 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.33786415 -0.00001756 -0.00001728 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.30440674 0.00008368 0.00010168 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30349375 0.00007816 0.00005097 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.30195496 0.00017669 0.00020247 0.00000004 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.29004455 0.00000723 0.00000290 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28347606 0.00013403 0.00010973 0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.28133828 -0.00006859 -0.00013862 0.00000001 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23581120 0.00011601 0.00008151 0.00000001 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.23194796 -0.00021484 -0.00001112 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05352971 -0.00002049 -0.00001278 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.00588497 0.00026671 0.00000826 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00418515 0.00092649 0.00002283 0.00000002 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04345412 0.00034283 -0.00008297 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.66720324 -0.00074397 -0.00076054 0.00000057 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.66549065 -0.00012980 -0.00014100 0.00000002 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.64062872 0.00010393 0.00010818 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.59852518 0.00383209 0.00391064 0.00001499 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.59686373 -0.00112038 -0.00107292 0.00000120 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.59546140 0.00026764 0.00020772 0.00000006 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.57244234 -0.00058209 -0.00059706 0.00000035 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.52683997 -0.00057350 -0.00059625 0.00000034 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.36831656 0.00009406 0.00010995 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.36763765 -0.00001842 0.00001551 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.36689668 0.00003633 0.00001678 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.35343004 -0.00003167 -0.00003692 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.31997263 -0.00014529 -0.00015260 0.00000002 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.31905964 0.00015742 0.00015636 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.31752085 0.00015370 0.00014327 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.30561044 -0.00003099 -0.00002851 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.29904195 -0.00020115 -0.00025994 0.00000005 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.29690417 -0.00018001 -0.00024746 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25137709 0.00084550 0.00087790 0.00000074 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.24751385 -0.00078282 -0.00084447 0.00000066 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.06909559 0.00001168 0.00000619 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.02145086 0.00037997 0.00004508 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.01975104 -0.00063497 -0.00007072 0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.013 0.02788823 0.00026315 -0.00004532 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.68947230 0.00018827 0.00018738 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.68775971 -0.00120952 -0.00113526 0.00000137 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.66289778 0.00000931 0.00000559 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.62079424 0.00065524 0.00059727 0.00000039 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.61913279 -0.00469861 -0.00465149 0.00002186 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.61773046 0.00296404 0.00310525 0.00000920 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.59471141 -0.00024574 -0.00022894 0.00000006 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.54910903 0.00741776 0.00796547 0.00005909 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.39058562 0.00012965 0.00010697 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.38990671 0.00001724 0.00003652 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.38916574 0.00008249 0.00006126 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.37569910 -0.00001965 -0.00001243 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.34224169 0.00009053 0.00000035 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.34132870 0.00048029 0.00056516 0.00000027 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.33978991 0.00006942 0.00008413 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.32787950 -0.00000153 0.00000823 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.32131101 0.00022521 0.00028096 0.00000006 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.31917323 -0.00015113 -0.00023375 0.00000004 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.27364615 0.00058308 0.00040281 0.00000023 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.26978291 -0.00054828 -0.00046924 0.00000026 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09136466 -0.00044778 -0.00021147 0.00000009 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04371992 0.00098276 0.00023325 0.00000023 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04202010 -0.00117940 -0.00027232 0.00000032 VJTIM 2 Mu2.0024 In2.004 In1.014 0.00561917 0.00225532 -0.00007651 -0.00000017 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.71017961 -0.00045766 -0.00041080 0.00000019 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.70846702 -0.00176343 -0.00159288 0.00000281 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.68360509 0.00011497 0.00010905 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.64150155 -0.00112804 -0.00105045 0.00000118 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.63984010 -0.00783644 -0.00779255 0.00006107 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.63843777 -0.00210354 -0.00206657 0.00000435 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.61541872 -0.00007105 -0.00008761 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.56981634 -0.00381426 -0.00396784 0.00001513 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.41129293 0.00015147 0.00015827 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41061402 0.00006888 -0.00005396 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.40987305 0.00013933 0.00007573 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.39640641 -0.00004332 -0.00005066 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.36294900 0.00042423 0.00052738 0.00000022 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36203601 -0.00034674 -0.00041612 0.00000014 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.36049722 0.00062015 0.00060164 0.00000037 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.34858681 0.00001023 -0.00000982 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34201832 0.00055965 0.00031087 0.00000017 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.33988054 -0.00044600 -0.00045931 0.00000020 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.29435346 0.00045807 0.00071781 0.00000033 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29049022 0.00013226 0.00000321 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.11207197 0.00019490 0.00006393 0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06442723 -0.00001299 -0.00000268 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06272741 0.00356518 0.00123208 0.00000439 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01508814 -0.00188737 -0.00017018 0.00000032 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.73034715 -0.00145204 -0.00139853 0.00000203 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.72863456 0.00022503 0.00017603 0.00000004 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.70377263 0.00019031 0.00018824 0.00000004 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.66166908 0.00665544 0.00655358 0.00004362 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.66000763 0.00038793 0.00042174 0.00000016 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.65860531 0.00083101 0.00076204 0.00000063 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.63558625 -0.00094490 -0.00094649 0.00000089 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.58998387 -0.00016930 -0.00017300 0.00000003 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.43146047 0.00014750 0.00013057 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.43078156 -0.00007759 -0.00001437 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.43004058 0.00005341 0.00003374 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.41657394 -0.00006180 -0.00006623 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.38311653 -0.00027881 -0.00026138 0.00000007 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.38220354 -0.00002163 -0.00016832 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.38066475 -0.00007519 -0.00008251 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.36875434 -0.00005734 -0.00008966 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.36218586 -0.00068575 -0.00070781 0.00000049 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.36004807 -0.00025616 -0.00032358 0.00000008 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.31452100 0.00098686 0.00132170 0.00000130 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.31065775 -0.00122298 -0.00141436 0.00000173 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.13223950 -0.00002404 -0.00000424 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.08459476 0.00005893 0.00002592 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.08289494 -0.00109263 -0.00045770 0.00000050 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.03525567 -0.00147558 -0.00029119 0.00000043 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.75750507 -0.00046243 -0.00040435 0.00000019 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.75579247 -0.00122279 -0.00108739 0.00000133 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.73093055 0.00010214 0.00008663 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.68882700 0.00070594 0.00066029 0.00000047 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.68716555 -0.00542672 -0.00524780 0.00002848 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.68576322 0.00008187 0.00009964 0.00000001 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.66274417 -0.00026672 -0.00024493 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.61714179 0.00095943 0.00099577 0.00000096 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.45861838 0.00021372 0.00018371 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.45793947 0.00004195 0.00004467 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.45719850 0.00013056 0.00006526 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.44373186 -0.00003577 -0.00003397 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.41027445 0.00017310 0.00004157 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.40936146 0.00018895 0.00018409 0.00000003 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.40782267 0.00035880 0.00031566 0.00000011 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.39591226 -0.00004441 -0.00003243 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.38934377 0.00028795 0.00030235 0.00000009 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.38720599 -0.00040955 -0.00041782 0.00000017 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.34167891 0.00065622 0.00033375 0.00000022 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.33781567 -0.00019962 -0.00024297 0.00000005 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.15939742 0.00000941 -0.00000334 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.11175268 0.00080600 0.00040556 0.00000033 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.11005286 0.00014042 0.00005457 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.06241359 0.00348048 0.00119687 0.00000417 VJTIM 2 Mu2.0001 In2.005 In1.007 0.00046496 -0.00015736 0.00000043 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.00217755 -0.00005263 0.00000067 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.02703948 0.00002453 -0.00000400 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.06914303 -0.00026862 0.00005105 -0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.007 0.07080447 -0.00007098 0.00006663 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.07220680 0.00020500 -0.00010711 -0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.007 0.09522586 0.00003776 -0.00001305 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.14082823 -0.00032113 0.00024970 -0.00000008 VJTIM 2 Mu2.0009 In2.005 In1.007 0.29935164 -0.00007070 0.00006484 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.01651814 -0.00001568 -0.00000161 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 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In2.005 In1.009 -0.55559021 -0.00008152 -0.00008439 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.51348667 0.00285065 0.00267565 0.00000763 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.51182522 -0.00037707 -0.00020422 0.00000008 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.51042289 -0.00036252 -0.00045090 0.00000016 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.48740383 -0.00043158 -0.00043493 0.00000019 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.44180146 0.00038922 0.00039362 0.00000015 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28327805 -0.00004670 -0.00002949 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.28259914 -0.00001673 -0.00001889 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.28185817 0.00000612 0.00001253 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.26839153 -0.00000448 -0.00000793 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.23493412 0.00006706 0.00009876 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.23402113 0.00005214 0.00007025 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.23248234 -0.00004215 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0.00044427 0.00000027 VJTIM 2 Mu2.0022 In2.005 In1.014 -0.12006069 -0.00090898 -0.00057836 0.00000053 VJTIM 2 Mu2.0023 In2.005 In1.014 -0.11836087 -0.00001764 -0.00001333 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.014 -0.07072160 -0.00034488 -0.00013102 0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.78652039 -0.00018086 -0.00017982 0.00000003 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.78480780 0.00083929 0.00071522 0.00000060 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.75994587 -0.00000773 -0.00000666 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.71784232 -0.00032667 -0.00020940 0.00000007 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.71618087 -0.00541574 -0.00506052 0.00002741 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.71477855 0.00056164 0.00053217 0.00000030 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.69175949 -0.00011175 -0.00012937 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.64615711 -0.00428374 -0.00409603 0.00001755 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.48763370 -0.00013482 -0.00012814 0.00000002 VJTIM 2 Mu2.0010 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0.00000029 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.13906818 -0.00023015 -0.00015708 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.09142891 0.00020310 0.00009651 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.80668792 0.00048275 0.00045502 0.00000022 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.80497533 -0.00025438 -0.00020739 0.00000005 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.78011340 -0.00007941 -0.00008045 0.00000001 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.73800985 0.00485192 0.00449742 0.00002182 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.73634841 0.00043205 0.00029523 0.00000013 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.73494608 0.00037964 0.00044512 0.00000017 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.71192702 -0.00069718 -0.00066267 0.00000046 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.66632465 -0.00015453 -0.00014993 0.00000002 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.50780124 -0.00010159 -0.00004683 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.50712233 -0.00009148 -0.00013946 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.016 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Mu2.0024 In2.005 In1.016 -0.11159644 0.00009051 0.00004906 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.83384584 -0.00015035 -0.00014518 0.00000002 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.83213325 0.00064240 0.00054353 0.00000035 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.80727132 -0.00000859 -0.00000393 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.76516777 0.00033303 0.00029745 0.00000010 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.76350632 -0.00399686 -0.00364127 0.00001455 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.76210400 -0.00019976 -0.00019195 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.73908494 -0.00016544 -0.00014124 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.69348256 0.00091933 0.00089457 0.00000082 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.53495915 -0.00014586 -0.00010930 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.53428025 -0.00000019 -0.00000657 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53353927 0.00007504 0.00012960 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.52007263 -0.00000801 -0.00000764 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.48661522 0.00011995 0.00020367 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.48570223 -0.00002180 -0.00001504 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48416344 -0.00003802 -0.00002828 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.47225303 -0.00000081 -0.00000227 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.46568455 -0.00016800 -0.00011893 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46354676 0.00009057 0.00010194 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.41801969 0.00055819 0.00011811 0.00000007 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41415644 0.00001339 0.00001703 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.23573819 0.00005641 0.00005783 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.18809345 -0.00057409 -0.00050682 0.00000029 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.18639363 -0.00004637 -0.00003682 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.13875436 -0.00022078 -0.00014492 0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.05051811 0.00007117 0.00000469 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.04880552 -0.00000611 -0.00000803 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.02394359 -0.00000564 -0.00000023 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 0.01815995 0.00096307 -0.00009379 -0.00000009 VJTIM 2 Mu2.0005 In2.006 In1.007 0.01982140 -0.00040765 0.00004557 -0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.007 0.02122373 -0.00001284 -0.00000207 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 0.04424279 -0.00012247 0.00003054 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.08984516 0.00024520 -0.00012963 -0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.007 0.24836857 -0.00014724 0.00010702 -0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.007 0.24904748 0.00007932 -0.00005010 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.24978846 -0.00014203 0.00009835 -0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.007 0.26325509 0.00001240 -0.00000978 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.29671251 0.00003406 -0.00004714 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.007 0.29762549 0.00058644 -0.00060933 -0.00000036 VJTIM 2 Mu2.0015 In2.006 In1.007 0.29916428 0.00018164 -0.00017635 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.06750121 -0.00006158 -0.00003748 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.06578862 0.00013702 0.00005106 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.04092669 0.00001335 0.00000334 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 0.00117685 0.00044923 -0.00000231 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 0.00283830 -0.00053951 0.00000920 0.00000000 VJTIM 2 Mu2.0006 In2.006 In1.008 0.00424063 0.00122861 -0.00003105 -0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.008 0.02725969 -0.00005485 0.00000781 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 0.07286206 -0.00169983 0.00076921 -0.00000131 VJTIM 2 Mu2.0009 In2.006 In1.008 0.23138547 -0.00015506 0.00011851 -0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.008 0.23206438 0.00015669 -0.00013412 -0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.008 0.23280535 -0.00014468 0.00010369 -0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.008 0.24627199 0.00001530 -0.00000969 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.27972940 -0.00013009 0.00013812 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.008 0.28064239 0.00039403 -0.00035497 -0.00000014 VJTIM 2 Mu2.0015 In2.006 In1.008 0.28218118 0.00020486 -0.00019406 -0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.008 0.29409159 0.00006823 -0.00005813 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.63314780 -0.00089882 -0.00078697 0.00000071 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.63143521 -0.00015190 -0.00011440 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.60657328 0.00015888 0.00015472 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.56446974 -0.00402301 -0.00404251 0.00001626 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.56280829 0.00153580 0.00156315 0.00000240 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.56140596 -0.00027817 -0.00033526 0.00000009 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.53838690 0.00059310 0.00062829 0.00000037 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.49278453 -0.00033245 -0.00034283 0.00000011 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.33426112 0.00005595 -0.00000335 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.33358221 0.00012430 0.00010091 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.33284124 -0.00011472 -0.00011205 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.31937460 0.00001425 0.00001879 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.28591719 -0.00009114 -0.00009574 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.28500420 -0.00035772 -0.00049391 0.00000018 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.28346541 -0.00003164 -0.00007076 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.27155500 -0.00000329 -0.00003790 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.26498651 0.00046020 0.00051831 0.00000024 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26284873 0.00044620 0.00050234 0.00000022 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.21732165 -0.00126526 -0.00130647 0.00000165 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21345841 0.00125138 0.00128594 0.00000161 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.03504015 0.00000633 0.00000109 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.01260458 -0.00058527 0.00003958 -0.00000002 VJTIM 2 Mu2.0023 In2.006 In1.009 0.01430440 0.00063848 -0.00004903 -0.00000003 VJTIM 2 Mu2.0024 In2.006 In1.009 0.06194367 -0.00001270 0.00001231 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.68990392 0.00061791 0.00058942 0.00000036 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.68819133 -0.00122111 -0.00114465 0.00000140 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.66332940 -0.00005581 -0.00005980 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.62122585 -0.00127711 -0.00115395 0.00000147 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.61956440 0.00330783 0.00341263 0.00001129 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.61816208 -0.00514477 -0.00512824 0.00002638 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.59514302 0.00025154 0.00024340 0.00000006 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.54954064 0.00735987 0.00790329 0.00005817 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.39101724 -0.00018616 -0.00016446 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.39033833 0.00006927 0.00005068 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.38959735 -0.00004482 -0.00003122 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.37613071 0.00003844 0.00004259 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.34267330 -0.00003057 -0.00004195 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.34176031 -0.00022712 -0.00025688 0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.34022152 0.00006879 -0.00002334 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.32831111 -0.00004500 -0.00003410 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.32174263 0.00025056 0.00033168 0.00000008 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.31960484 -0.00029765 -0.00032989 0.00000010 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.27407777 -0.00054799 -0.00048190 0.00000026 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.27021452 0.00065787 0.00049974 0.00000033 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.09179627 -0.00045270 -0.00022114 0.00000010 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.04415153 -0.00064149 -0.00015067 0.00000010 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.04245171 0.00089648 0.00020282 0.00000018 VJTIM 2 Mu2.0024 In2.006 In1.010 0.00518756 0.00214072 -0.00006634 -0.00000014 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.71402762 -0.00071710 -0.00065272 0.00000047 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.71231503 -0.00020221 -0.00018142 0.00000004 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.68745310 0.00012647 0.00012381 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.64534956 -0.00220981 -0.00223867 0.00000495 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.64368811 0.00104623 0.00109919 0.00000115 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.64228578 -0.00054990 -0.00060434 0.00000033 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.61926672 0.00034038 0.00035942 0.00000012 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.57366435 0.00041192 0.00042881 0.00000018 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41514094 0.00019246 0.00019464 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41446203 0.00005110 0.00007656 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41372105 0.00000742 -0.00001769 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.40025442 -0.00001450 -0.00001510 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.36679700 -0.00009366 -0.00011342 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36588402 -0.00026278 -0.00036191 0.00000010 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36434523 0.00001648 0.00000484 0.00000000 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.35243482 -0.00004629 -0.00006847 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34586633 0.00013901 0.00015462 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.34372854 0.00012911 0.00014086 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29820147 -0.00047881 -0.00054742 0.00000026 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29433822 0.00046608 0.00052020 0.00000024 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.11591997 0.00000482 0.00000138 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.06827523 -0.00017274 -0.00006087 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.06657542 0.00017819 0.00005928 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.01893615 0.00002141 0.00000217 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.77896120 -0.00006247 -0.00008515 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.77724861 -0.00154424 -0.00129836 0.00000200 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.75238668 0.00006987 0.00006606 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.71028313 0.00022823 0.00028351 0.00000006 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.70862168 0.00234937 0.00236279 0.00000555 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.70721936 0.00472585 0.00453302 0.00002142 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.68420030 0.00005049 0.00004265 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.63859792 -0.00841601 -0.00834088 0.00007020 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.48007452 0.00015921 0.00018049 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47939561 -0.00004718 -0.00009131 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47865463 -0.00002529 -0.00004657 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.46518800 -0.00001584 -0.00001721 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.43173058 0.00009677 0.00011885 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.43081759 0.00003271 0.00000833 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42927880 0.00028238 0.00029467 0.00000008 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.41736840 0.00000616 0.00000130 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.41079991 -0.00021223 -0.00018311 0.00000004 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40866212 0.00032748 0.00039947 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.36313505 -0.00017004 -0.00016355 0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35927180 -0.00011979 0.00018028 -0.00000002 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.18085355 -0.00063221 -0.00048555 0.00000031 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.13320881 0.00008232 0.00006084 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13150899 0.00089038 0.00061339 0.00000055 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.08386972 0.00033152 0.00014920 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.79452709 -0.00128958 -0.00108436 0.00000140 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.79281450 -0.00015073 -0.00013783 0.00000002 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.76795257 0.00021586 0.00018580 0.00000004 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.72584902 -0.00145415 -0.00134906 0.00000196 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.72418757 0.00026924 0.00016709 0.00000004 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.72278525 -0.00055948 -0.00043956 0.00000025 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.69976619 0.00024073 0.00022046 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.65416381 0.00048088 0.00046230 0.00000022 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.49564040 0.00007389 0.00013461 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.49496150 0.00015798 0.00014474 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49422052 -0.00010244 -0.00005827 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.48075388 -0.00000716 -0.00001516 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.44729647 -0.00016633 -0.00017996 0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.44638348 0.00012684 0.00008402 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44484469 0.00012154 0.00010525 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.43293428 -0.00001463 -0.00002100 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.42636579 -0.00026800 -0.00031268 0.00000008 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42422801 -0.00028385 -0.00032732 0.00000009 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.37870093 0.00036608 0.00047890 0.00000018 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.37483769 -0.00037689 -0.00048382 0.00000018 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.19641944 0.00016469 0.00012928 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.14877470 0.00003433 0.00002524 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.14707488 -0.00036500 -0.00028026 0.00000010 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.09943561 0.00019887 0.00011327 0.00000002 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.81679615 0.00071269 0.00058864 0.00000042 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.81508356 -0.00189721 -0.00158288 0.00000300 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.79022163 -0.00003569 -0.00003467 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.74811808 0.00113899 0.00105039 0.00000120 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.74645663 0.00357230 0.00321028 0.00001147 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.74505431 0.00434169 0.00393525 0.00001709 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.72203525 -0.00002773 -0.00003563 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.67643287 -0.00583759 -0.00574475 0.00003354 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.51790946 -0.00014713 -0.00014899 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.51723056 0.00010021 0.00012928 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.51648958 0.00003098 0.00005183 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.50302294 0.00001204 0.00001539 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.46956553 0.00010361 0.00000793 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.46865254 0.00010551 0.00014228 0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.46711375 0.00011886 0.00004689 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.45520334 -0.00002813 -0.00002336 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.44863486 -0.00062613 -0.00080682 0.00000051 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.44649707 0.00066255 0.00082611 0.00000055 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.40097000 0.00049822 0.00086966 0.00000043 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.39710675 0.00053596 0.00089814 0.00000048 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.21868850 -0.00036670 -0.00030456 0.00000011 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17104376 -0.00014981 -0.00008984 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.16934394 -0.00050558 -0.00038405 0.00000019 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12170467 0.00185418 0.00121460 0.00000225 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.83750346 -0.00046939 -0.00028879 0.00000014 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.83579087 -0.00326469 -0.00264323 0.00000863 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.81092894 0.00016064 0.00012640 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.76882539 0.00138052 0.00119015 0.00000164 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.76716394 0.00682974 0.00615565 0.00004204 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.76576162 -0.00037171 -0.00038148 0.00000014 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.74274256 -0.00000591 0.00000545 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.69714018 0.00300020 0.00289397 0.00000868 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.53861677 0.00064544 0.00066149 0.00000043 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.53793787 -0.00034365 -0.00043941 0.00000015 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.53719689 -0.00017977 -0.00017419 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.52373025 -0.00005785 -0.00006570 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.49027284 0.00052767 0.00065337 0.00000034 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.48935985 -0.00024149 -0.00029594 0.00000007 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.48782106 0.00088973 0.00083946 0.00000075 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.47591065 0.00000573 -0.00001341 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.46934217 -0.00072328 -0.00051835 0.00000037 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.46720438 0.00021578 0.00021751 0.00000005 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42167731 -0.00029625 -0.00053345 0.00000016 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.41781406 -0.00037130 -0.00056543 0.00000021 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.23939581 -0.00175626 -0.00156654 0.00000275 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.19175107 0.00077735 0.00068449 0.00000053 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.19005125 0.00295413 0.00258203 0.00000763 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.14241198 -0.00132269 -0.00097780 0.00000129 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.85767099 -0.00205029 -0.00170177 0.00000349 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.85595840 0.00065568 0.00051940 0.00000034 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.83109647 0.00031145 0.00026805 0.00000008 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.78899293 -0.00415014 -0.00372050 0.00001544 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.78733148 -0.00102240 -0.00095553 0.00000098 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.78592915 -0.00101774 -0.00083636 0.00000085 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.76291009 0.00057553 0.00052334 0.00000030 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.71730772 0.00016466 0.00014526 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.55878431 0.00019001 0.00024057 0.00000005 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.55810540 0.00015008 0.00016918 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.55736442 0.00006373 0.00007458 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.54389779 -0.00001334 -0.00001974 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.51044037 -0.00023609 -0.00020769 0.00000005 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.50952739 -0.00033692 -0.00059731 0.00000020 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.50798860 -0.00021447 -0.00026163 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.49607819 -0.00005929 -0.00011018 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.48950970 0.00039099 0.00032223 0.00000013 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.48737191 -0.00013747 -0.00017656 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.44184484 -0.00009055 -0.00026682 0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.43798159 0.00022434 0.00026747 0.00000006 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.25956334 0.00036940 0.00033319 0.00000012 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.21191860 0.00015372 0.00011745 0.00000002 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21021879 -0.00056719 -0.00047065 0.00000027 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.16257952 -0.00111522 -0.00085808 0.00000096 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.88482891 -0.00036718 -0.00023169 0.00000009 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.88311632 -0.00217767 -0.00173374 0.00000378 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.85825439 0.00013522 0.00009383 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.81615084 0.00014725 0.00013887 0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.81448939 0.00452075 0.00396380 0.00001792 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.81308707 0.00106325 0.00091819 0.00000098 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.79006801 0.00011137 0.00009410 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.74446563 -0.00076407 -0.00071496 0.00000055 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.58594223 0.00042740 0.00033805 0.00000014 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.58526332 0.00000123 0.00000527 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.58452234 0.00003208 0.00000047 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.57105570 -0.00005894 -0.00004501 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.53759829 -0.00007201 -0.00017102 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.53668530 0.00011060 0.00007532 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.53514651 0.00047141 0.00037821 0.00000018 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.52323611 -0.00003799 -0.00002618 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.51666762 -0.00054571 -0.00058000 0.00000032 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.51452983 0.00041947 0.00039893 0.00000017 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.46900276 -0.00012562 0.00023167 -0.00000003 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.46513951 -0.00005711 -0.00002272 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.28672126 -0.00025784 -0.00021548 0.00000006 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.23907652 -0.00070719 -0.00070566 0.00000050 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23737670 0.00037841 0.00030668 0.00000012 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.18973743 0.00272716 0.00234364 0.00000639 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.06597309 -0.00029298 -0.00009095 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.06426050 -0.00007240 -0.00001984 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.03939857 0.00005042 0.00001076 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 0.00270498 0.00032979 -0.00000437 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.007 0.00436643 -0.00052064 0.00001230 -0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.007 0.00576875 0.00077071 -0.00002530 -0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.007 0.02878781 -0.00005009 0.00000735 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.07439019 0.00011753 -0.00005271 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.007 0.23291360 -0.00026184 0.00021409 -0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.007 0.23359250 0.00009558 -0.00008295 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.007 0.23433348 -0.00013946 0.00011127 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.007 0.24780012 0.00002044 -0.00002251 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.28125753 -0.00042146 0.00043043 -0.00000018 VJTIM 2 Mu2.0014 In2.007 In1.007 0.28217052 0.00024842 -0.00023057 -0.00000006 VJTIM 2 Mu2.0015 In2.007 In1.007 0.28370931 0.00038855 -0.00038380 -0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.007 0.29561972 0.00005482 -0.00005423 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.08295619 0.00009209 0.00005384 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.08124360 -0.00000928 0.00000689 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.05638167 -0.00001897 -0.00000608 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.01427812 0.00002913 -0.00000157 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.01261667 -0.00056809 -0.00003961 0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.01121435 -0.00183145 -0.00012470 0.00000023 VJTIM 2 Mu2.0007 In2.007 In1.008 0.01180471 -0.00001227 0.00000058 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.05740709 -0.00089495 0.00032457 -0.00000029 VJTIM 2 Mu2.0009 In2.007 In1.008 0.21593049 0.00006682 -0.00009922 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21660940 -0.00014482 0.00015084 -0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21735038 -0.00021830 0.00018563 -0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.008 0.23081701 0.00001254 -0.00000843 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.26427443 0.00033160 -0.00031847 -0.00000011 VJTIM 2 Mu2.0014 In2.007 In1.008 0.26518742 0.00010463 -0.00005589 -0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26672621 0.00039058 -0.00037148 -0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.008 0.27863661 0.00003886 -0.00002447 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.008 0.28520510 0.00010105 -0.00009890 -0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28734289 -0.00033936 0.00038908 -0.00000013 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.64860278 0.00179742 0.00161367 0.00000290 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.64689019 0.00039537 0.00033935 0.00000013 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.62202826 -0.00029300 -0.00028475 0.00000008 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.57992471 -0.00165158 -0.00157385 0.00000260 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.57826326 0.00178280 0.00179171 0.00000319 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.57686094 -0.00171639 -0.00174540 0.00000300 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.55384188 0.00028849 0.00029828 0.00000009 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.50823950 -0.00014312 -0.00014376 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.34971610 -0.00014690 -0.00010380 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.34903719 -0.00001726 -0.00002028 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.34829621 -0.00000537 -0.00000071 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.33482958 0.00007415 0.00005503 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.30137216 0.00046310 0.00054394 0.00000025 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30045917 -0.00011218 -0.00013584 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.29892038 -0.00041691 -0.00047103 0.00000020 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.28700998 -0.00002384 -0.00004867 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28044149 -0.00030736 -0.00031890 0.00000010 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27830370 -0.00042013 -0.00042166 0.00000018 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.23277663 -0.00054800 -0.00056067 0.00000031 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22891338 0.00057404 0.00058699 0.00000034 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.05049513 -0.00003314 -0.00001435 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 -0.00285039 0.00045124 0.00000807 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 -0.00115057 -0.00019739 -0.00000138 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.04648870 -0.00003892 0.00001606 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.70535890 -0.00088199 -0.00079017 0.00000070 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.70364630 0.00120049 0.00108715 0.00000131 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.67878437 0.00012533 0.00011559 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.63668083 0.00015219 0.00020643 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.63501938 0.00243339 0.00239442 0.00000583 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.63361705 0.00720469 0.00718863 0.00005179 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.61059800 0.00002715 0.00002557 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.56499562 0.00395256 0.00415208 0.00001641 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.40647221 0.00004514 -0.00001464 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.40579330 -0.00008711 -0.00003242 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.40505233 -0.00005677 0.00005650 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.39158569 -0.00006683 -0.00005269 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.35812828 -0.00062437 -0.00062868 0.00000039 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.35721529 0.00014202 0.00015236 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.35567650 -0.00040862 -0.00052874 0.00000022 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.34376609 -0.00002319 -0.00000702 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.33719760 -0.00033510 -0.00033056 0.00000011 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.33505982 0.00060277 0.00036764 0.00000022 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.28953274 -0.00039952 -0.00031407 0.00000013 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.28566950 -0.00018748 -0.00042257 0.00000008 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.10725125 -0.00031706 -0.00013448 0.00000004 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.05960651 -0.00359694 -0.00117833 0.00000424 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.05790669 0.00015257 0.00003982 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.01026742 0.00215142 0.00013198 0.00000028 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.72948260 0.00165090 0.00147332 0.00000243 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.72777001 0.00045182 0.00040370 0.00000018 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.70290808 -0.00026912 -0.00025152 0.00000007 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.66080453 -0.00089697 -0.00087485 0.00000078 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.65914308 0.00021984 0.00023761 0.00000005 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.65774076 0.00040035 0.00035946 0.00000014 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.63472170 0.00014168 0.00014378 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.58911932 0.00021725 0.00022101 0.00000005 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.43059591 -0.00013821 -0.00010169 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.42991701 -0.00021937 -0.00024759 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42917603 0.00018815 0.00023028 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.41570939 0.00002015 0.00000859 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.38225198 0.00041696 0.00046863 0.00000020 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.38133899 -0.00007550 -0.00012916 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37980020 -0.00038774 -0.00044838 0.00000017 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.36788979 -0.00005620 -0.00007958 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.36132131 0.00003800 0.00004700 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.35918352 0.00005856 0.00005235 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.31365645 -0.00001854 -0.00002204 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.30979320 0.00000170 -0.00000898 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.13137495 -0.00002617 -0.00001553 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.08373021 0.00050286 0.00022010 0.00000011 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.08203039 -0.00043159 -0.00018772 0.00000008 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.03439112 0.00003749 0.00000748 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.79441618 -0.00002957 0.00000170 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.79270358 0.00087087 0.00077034 0.00000067 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.76784165 -0.00002992 -0.00003033 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.72573811 -0.00016006 -0.00019185 0.00000003 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.72407666 0.00067922 0.00066156 0.00000045 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.72267433 -0.00503021 -0.00462464 0.00002326 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.69965528 0.00005520 0.00005902 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.65405290 -0.00473183 -0.00453294 0.00002145 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.49552949 0.00004721 0.00003018 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.49485058 0.00011474 0.00015547 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.49410961 0.00017230 0.00023066 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.48064297 -0.00001567 -0.00001552 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.44718556 0.00004592 0.00008009 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.44627257 0.00007382 0.00005554 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.44473378 0.00004193 0.00001491 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.43282337 0.00000033 -0.00000217 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.42625488 0.00001489 0.00003871 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.42411710 0.00009977 0.00047987 0.00000005 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37859002 -0.00002311 -0.00000854 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.37472678 -0.00037517 -0.00006642 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.19630853 -0.00068180 -0.00060919 0.00000042 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.14866379 -0.00012073 -0.00008799 0.00000001 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.14696397 0.00072166 0.00053955 0.00000039 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.09932470 0.00023837 0.00012429 0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.80998206 0.00197737 0.00160932 0.00000318 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.80826947 0.00041983 0.00034611 0.00000015 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.78340754 -0.00031106 -0.00025748 0.00000008 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.74130400 -0.00081799 -0.00079995 0.00000065 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.73964255 -0.00094832 -0.00082555 0.00000078 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.73824022 0.00139473 0.00124278 0.00000173 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.71522116 0.00010677 0.00010073 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.66961879 0.00025585 0.00023810 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.51109538 -0.00029112 -0.00018446 0.00000005 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.51041647 -0.00019177 -0.00024153 0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.50967550 0.00008989 0.00014110 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.49620886 0.00001581 0.00000161 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.46275145 0.00017250 0.00020502 0.00000004 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46183846 0.00004541 -0.00001002 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46029967 -0.00009218 -0.00013284 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.44838926 -0.00004834 -0.00005809 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44182077 0.00028878 0.00031445 0.00000009 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.43968299 0.00035206 0.00037092 0.00000013 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39415591 0.00035496 0.00042511 0.00000015 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.39029267 -0.00038915 -0.00046545 0.00000018 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.21187441 0.00017568 0.00016878 0.00000003 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.16422968 0.00005839 0.00001788 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.16252986 -0.00053353 -0.00040902 0.00000022 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.11489059 0.00035575 0.00022267 0.00000008 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.83225112 -0.00163380 -0.00124051 0.00000203 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.83053853 0.00226440 0.00186917 0.00000423 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.80567660 0.00016915 0.00013358 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.76357306 0.00032131 0.00029050 0.00000009 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.76191161 0.00016481 0.00019826 0.00000003 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.76050928 -0.00652819 -0.00591563 0.00003862 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.73749023 -0.00002538 -0.00002925 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.69188785 -0.00310193 -0.00301724 0.00000936 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53336444 0.00016945 0.00014450 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53268553 0.00032901 0.00031967 0.00000011 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53194456 0.00035299 0.00044139 0.00000016 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.51847792 -0.00010556 -0.00010253 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.48502051 -0.00097358 -0.00093877 0.00000091 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48410752 0.00051163 0.00054384 0.00000028 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48256873 -0.00052876 -0.00065140 0.00000034 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.47065832 -0.00000375 0.00000341 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.46408983 0.00012697 0.00011124 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46195205 -0.00067626 -0.00044328 0.00000030 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.41642497 0.00041253 0.00063822 0.00000026 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41256173 0.00039312 0.00067874 0.00000027 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.23414348 0.00203073 0.00180061 0.00000366 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.18649874 -0.00330375 -0.00281755 0.00000931 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.18479892 -0.00125879 -0.00107866 0.00000136 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.13715965 0.00168102 0.00121643 0.00000204 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.85295843 0.00019486 0.00013916 0.00000003 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.85124584 0.00147052 0.00134874 0.00000198 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.82638391 -0.00008424 -0.00007597 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.78428037 0.00037410 0.00031137 0.00000012 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.78261892 0.00236717 0.00212643 0.00000503 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.78121659 0.00232759 0.00206256 0.00000480 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.75819754 0.00001488 0.00001954 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.71259516 0.00170975 0.00157684 0.00000270 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.55407175 0.00002772 0.00003807 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55339284 0.00020775 0.00033426 0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55265187 0.00039873 0.00053481 0.00000021 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.53918523 0.00003928 0.00002006 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.50572782 0.00069608 0.00061903 0.00000043 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50481483 -0.00028906 -0.00030035 0.00000009 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50327604 0.00055113 0.00042773 0.00000024 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.49136563 0.00000537 -0.00001554 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48479714 -0.00004226 0.00013062 -0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48265936 0.00011481 -0.00004526 -0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43713228 0.00010701 -0.00002133 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43326904 -0.00002039 -0.00018215 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25485079 -0.00319346 -0.00309706 0.00000989 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20720605 0.00307766 0.00274002 0.00000843 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20550623 0.00315226 0.00282416 0.00000890 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15786696 -0.00182955 -0.00141971 0.00000260 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.87312597 0.00342572 0.00273515 0.00000937 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.87141338 0.00019991 0.00011106 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.84655145 -0.00051990 -0.00042676 0.00000022 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.80444790 -0.00200685 -0.00180619 0.00000362 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.80278645 -0.00114411 -0.00096340 0.00000110 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.80138413 0.00115015 0.00096652 0.00000111 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.77836507 0.00027234 0.00024553 0.00000007 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.73276269 0.00004833 0.00004725 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.57423928 -0.00020595 0.00002479 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.57356038 -0.00055997 -0.00053133 0.00000030 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.57281940 0.00019861 0.00020952 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.55935276 0.00003962 0.00000522 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.52589535 0.00032060 0.00029458 0.00000009 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.52498236 0.00000018 -0.00020953 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.52344357 -0.00062337 -0.00069921 0.00000044 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.51153316 -0.00005637 -0.00010686 0.00000001 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.50496468 0.00027534 0.00027749 0.00000008 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.50282689 0.00037487 0.00039676 0.00000015 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.45729982 0.00036604 0.00032046 0.00000012 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.45343657 -0.00036873 -0.00041083 0.00000015 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.27501832 0.00045815 0.00045848 0.00000021 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.22737358 0.00184890 0.00166612 0.00000308 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.22567376 -0.00121766 -0.00111033 0.00000135 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.17803449 -0.00139984 -0.00113467 0.00000159 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.90028389 0.00037356 0.00027159 0.00000010 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.89857129 0.00153430 0.00129256 0.00000198 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.87370936 -0.00011205 -0.00008206 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.83160582 -0.00012567 -0.00011206 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.82994437 0.00134801 0.00118503 0.00000160 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.82854204 -0.00061071 -0.00054065 0.00000033 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.80552299 0.00006316 0.00005056 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.75992061 -0.00037259 -0.00035210 0.00000013 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.60139720 -0.00016047 -0.00013925 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.60071829 0.00009030 0.00003882 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.59997732 0.00042337 0.00046649 0.00000020 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.58651068 -0.00004585 -0.00003802 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.55305327 0.00043505 0.00064374 0.00000028 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.55214028 0.00017052 0.00013581 0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.55060149 0.00016724 0.00003304 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.53869108 -0.00006030 -0.00003950 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.53212259 0.00013587 0.00011726 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.52998481 0.00003218 0.00006865 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.48445773 -0.00009292 0.00014357 -0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.48059449 -0.00002006 0.00000249 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.30217624 0.00009804 0.00013967 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.25453150 -0.00286509 -0.00277743 0.00000796 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.25283168 -0.00014288 -0.00016195 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.20519241 0.00349059 0.00307703 0.00001074 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.10051261 -0.00016602 -0.00007003 0.00000001 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.09880002 -0.00003051 -0.00000854 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.07393809 0.00002517 0.00000920 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.03183455 -0.00009728 -0.00001673 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.03017310 -0.00012874 -0.00002159 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.02877077 0.00040027 0.00006463 0.00000003 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.00575171 0.00000719 0.00000023 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.03985066 -0.00004031 0.00000950 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.19837407 0.00000783 -0.00000746 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.19905298 0.00006300 -0.00004921 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.19979396 -0.00004268 0.00003095 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.21326059 -0.00000200 -0.00000179 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.24671801 -0.00016768 0.00015870 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.007 0.24763099 -0.00020172 0.00017439 -0.00000004 VJTIM 2 Mu2.0015 In2.008 In1.007 0.24916978 0.00003447 -0.00003565 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.007 0.26108019 -0.00002209 0.00002628 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.007 0.26764868 0.00012860 -0.00012477 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26978647 0.00021449 -0.00020791 -0.00000004 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.11749571 0.00006129 0.00005245 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.11578312 -0.00004060 -0.00001670 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.09092119 -0.00001366 -0.00000677 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.04881765 -0.00008416 -0.00002028 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.04715620 -0.00010657 -0.00002631 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.04575387 -0.00125122 -0.00034171 0.00000043 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.02273481 0.00000730 0.00000087 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 0.02286756 0.00022622 -0.00003222 -0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.008 0.18139097 0.00001244 -0.00002393 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.18206988 -0.00008348 0.00007878 -0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.008 0.18281085 -0.00004491 0.00003579 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.19627749 0.00000809 -0.00000818 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.22973490 0.00016380 -0.00014861 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.008 0.23064789 -0.00001269 -0.00004294 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.23218668 -0.00002983 0.00002766 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.24409709 -0.00002160 0.00000871 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.25066558 0.00012738 -0.00011881 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.008 0.25280336 -0.00022053 0.00020535 -0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.008 0.29833044 0.00001562 -0.00002094 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.68314230 0.00118705 0.00103868 0.00000123 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.68142971 0.00023626 0.00019260 0.00000005 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.65656778 -0.00019875 -0.00018565 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.61446424 0.00047999 0.00049290 0.00000024 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.61280279 0.00035932 0.00035251 0.00000013 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.61140046 -0.00081602 -0.00079822 0.00000065 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.58838140 -0.00005325 -0.00006691 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.54277903 0.00006077 0.00006205 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.38425562 -0.00010188 -0.00010125 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.38357671 -0.00004386 -0.00004312 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.38283574 0.00003677 0.00003439 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.36936910 0.00003067 0.00002189 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.33591169 0.00025112 0.00028824 0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.33499870 -0.00005832 0.00000547 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.33345991 -0.00019142 -0.00019616 0.00000004 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.32154950 -0.00006116 -0.00002418 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.31498101 -0.00036865 -0.00035888 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31284323 -0.00047348 -0.00046448 0.00000022 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.26731615 -0.00011362 -0.00011266 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26345291 0.00014983 0.00013257 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.08503465 0.00000494 0.00000288 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.03738992 0.00032901 0.00004147 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.03569010 -0.00024562 -0.00002728 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.009 0.01194917 0.00016720 -0.00001375 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.73989842 -0.00062989 -0.00056347 0.00000035 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.73818583 0.00094293 0.00085117 0.00000080 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.71332390 0.00008093 0.00007704 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.67122035 0.00031928 0.00031830 0.00000010 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.66955890 0.00003745 0.00000141 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.66815658 0.00512727 0.00504349 0.00002586 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.64513752 -0.00004833 -0.00005571 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.59953514 -0.00100460 -0.00104887 0.00000105 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.44101174 0.00015986 0.00011477 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.44033283 -0.00006429 -0.00002006 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.43959185 -0.00000727 0.00000017 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.42612521 -0.00004765 -0.00004550 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.39266780 -0.00029205 -0.00025396 0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.39175481 0.00003671 -0.00001213 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.39021602 -0.00020925 -0.00008807 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.37830562 0.00006128 0.00004132 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.37173713 -0.00030264 -0.00028941 0.00000009 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.36959934 0.00049718 0.00049889 0.00000025 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.32407227 -0.00019659 -0.00022350 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.32020902 -0.00032493 0.00009305 -0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.14179077 -0.00003714 -0.00001085 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.09414603 -0.00075468 -0.00036536 0.00000028 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.09244621 -0.00062617 -0.00024783 0.00000016 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.04480694 -0.00383839 -0.00096313 0.00000370 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.76402212 0.00103764 0.00091120 0.00000095 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.76230953 0.00026876 0.00023605 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.73744760 -0.00017230 -0.00015744 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.69534406 0.00033667 0.00032141 0.00000011 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.69368261 -0.00020779 -0.00019441 0.00000004 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.69228028 0.00035859 0.00033661 0.00000012 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.66926122 -0.00005003 -0.00004999 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.62365885 -0.00005396 -0.00005332 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.46513544 -0.00017007 -0.00017482 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.46445653 -0.00015615 -0.00015356 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.46371555 0.00010581 0.00010117 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.45024892 0.00001802 0.00001644 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.41679150 0.00018707 0.00021029 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.41587852 0.00001566 0.00012410 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.41433973 -0.00012594 -0.00010257 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.40242932 0.00002043 0.00005016 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.39586083 0.00000621 0.00000264 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39372304 0.00001603 0.00001471 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.34819597 0.00009193 0.00010892 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.34433272 -0.00013011 -0.00012557 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.16591447 -0.00000229 -0.00000084 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.11826973 0.00020850 0.00008229 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.11656992 -0.00013070 -0.00004103 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.06893065 0.00000060 -0.00000163 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.82895570 0.00000064 0.00002031 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.82724311 0.00084404 0.00073104 0.00000062 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.80238118 -0.00003326 -0.00003368 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.76027763 -0.00016006 -0.00018139 0.00000003 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.75861618 -0.00040778 -0.00039162 0.00000016 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.75721386 -0.00402123 -0.00366911 0.00001475 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.73419480 0.00000950 0.00001446 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.68859242 0.00101658 0.00098456 0.00000100 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.53006902 0.00002005 -0.00000909 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.52939011 0.00009686 0.00013177 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.52864913 0.00006937 0.00006778 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.51518250 -0.00000806 -0.00000156 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.48172508 0.00001093 0.00003631 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48081209 -0.00001246 -0.00003092 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.47927330 0.00011908 0.00020242 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.46736290 0.00001539 0.00001793 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46079441 0.00003013 0.00002449 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.45865662 0.00026151 0.00025306 0.00000007 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41312955 0.00000473 0.00000026 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.40926630 0.00067169 0.00017974 0.00000012 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23084805 0.00002364 0.00002316 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18320331 -0.00002821 -0.00002372 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18150349 -0.00074348 -0.00063650 0.00000047 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13386422 -0.00023049 -0.00014938 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.84452159 0.00131894 0.00107436 0.00000142 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.84280900 0.00022250 0.00018866 0.00000004 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.81794707 -0.00021080 -0.00017419 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.77584352 0.00023290 0.00018223 0.00000004 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.77418207 -0.00052245 -0.00043154 0.00000023 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.77277975 0.00087333 0.00074837 0.00000065 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.74976069 -0.00004554 -0.00003355 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.70415831 -0.00007232 -0.00006809 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.54563490 -0.00019828 -0.00015595 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.54495600 -0.00016433 -0.00015197 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.54421502 0.00009463 0.00007498 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.53074838 0.00001703 0.00001325 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.49729097 0.00007211 0.00009420 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.49637798 -0.00006381 0.00004430 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.49483919 -0.00006134 -0.00005121 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.48292878 0.00004979 0.00006274 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.47636029 0.00030555 0.00028371 0.00000009 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.47422251 0.00037307 0.00035369 0.00000013 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.42869544 0.00024276 0.00027345 0.00000007 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.42483219 -0.00031044 -0.00031686 0.00000010 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24641394 0.00004882 0.00003602 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.19876920 0.00002687 0.00001795 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19706938 0.00030452 0.00025279 0.00000008 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.14943011 -0.00049586 -0.00038320 0.00000019 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.86679065 -0.00104788 -0.00079497 0.00000083 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.86507806 0.00169418 0.00138851 0.00000235 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.84021613 0.00009892 0.00007722 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.79811258 -0.00028596 -0.00027032 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.79645113 -0.00112176 -0.00095566 0.00000107 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.79504881 -0.00455868 -0.00407086 0.00001856 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.77202975 0.00000042 0.00001110 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.72642737 0.00081846 0.00077092 0.00000063 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.56790396 0.00037897 0.00028134 0.00000011 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.56722506 0.00007409 0.00006773 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.56648408 0.00011504 0.00010199 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.55301744 -0.00007931 -0.00006738 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.51956003 -0.00049257 -0.00041388 0.00000020 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.51864704 -0.00000275 -0.00001380 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.51710825 -0.00001132 0.00007365 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.50519784 0.00007705 0.00008094 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.49862936 0.00035669 0.00035441 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.49649157 -0.00069069 -0.00069475 0.00000048 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.45096450 0.00019976 0.00019309 0.00000004 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.44710125 0.00001518 -0.00040724 -0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.26868300 0.00036253 0.00031650 0.00000011 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22103826 -0.00095220 -0.00083153 0.00000079 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.21933844 0.00129905 0.00123201 0.00000160 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.17169917 -0.00344098 -0.00276978 0.00000953 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.88749796 0.00018051 0.00011123 0.00000002 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.88578537 0.00171289 0.00145510 0.00000249 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.86092344 -0.00008348 -0.00007323 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.81881989 -0.00017409 -0.00014315 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.81715844 -0.00110518 -0.00095475 0.00000106 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.81575612 0.00139812 0.00122542 0.00000171 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.79273706 -0.00000397 -0.00000494 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.74713468 -0.00037061 -0.00035101 0.00000013 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.58861127 -0.00024757 -0.00019813 0.00000005 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.58793237 0.00029233 0.00034788 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.58719139 0.00025280 0.00020170 0.00000005 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.57372475 0.00003397 0.00003628 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.54026734 0.00032378 0.00023397 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.53935435 -0.00002219 -0.00002423 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.53781556 0.00027726 0.00049830 0.00000014 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.52590515 -0.00004693 -0.00003397 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.51933667 0.00016431 0.00012669 0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.51719888 -0.00007419 -0.00007055 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.47167181 0.00013598 0.00017339 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.46780856 -0.00027499 -0.00005142 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.28939031 -0.00010678 -0.00008222 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24174557 0.00051451 0.00049453 0.00000025 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24004575 -0.00346709 -0.00329008 0.00001141 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19240648 0.00348833 0.00295636 0.00001031 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.90766549 0.00230139 0.00183266 0.00000422 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.90595290 -0.00013872 -0.00013066 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.88109097 -0.00035220 -0.00028533 0.00000010 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.83898743 0.00059268 0.00048984 0.00000029 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.83732598 -0.00018778 -0.00013023 0.00000002 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.83592365 0.00085226 0.00069658 0.00000059 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.81290459 -0.00008606 -0.00007039 0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.76730222 -0.00004319 -0.00003648 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.60877881 -0.00019779 -0.00015567 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.60809990 -0.00042363 -0.00035061 0.00000015 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.60735892 0.00010152 0.00008443 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.59389229 0.00001816 0.00001393 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.56043487 0.00013329 0.00010693 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.55952189 -0.00009358 0.00024642 -0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.55798310 -0.00028081 -0.00029705 0.00000008 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.54607269 -0.00000167 0.00005695 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.53950420 0.00016749 0.00015168 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.53736641 0.00037436 0.00034761 0.00000013 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.49183934 0.00026883 0.00031928 0.00000009 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.48797609 -0.00029759 -0.00033153 0.00000010 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.30955784 -0.00020313 -0.00017535 0.00000004 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.26191310 0.00014250 0.00014683 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.26021329 0.00028061 0.00030017 0.00000008 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.21257402 0.00188444 0.00165321 0.00000312 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.93482341 0.00025645 0.00017358 0.00000004 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.93311082 0.00142034 0.00115449 0.00000164 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.90824889 -0.00009369 -0.00006571 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.86614534 -0.00005444 -0.00005613 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.86448389 -0.00086962 -0.00072608 0.00000063 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.86308157 -0.00058896 -0.00050984 0.00000030 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.84006251 -0.00001665 -0.00001163 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.79446013 0.00011060 0.00009819 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.63593673 -0.00014382 -0.00011169 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.63525782 0.00010187 0.00005450 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.63451684 0.00027330 0.00020342 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.62105020 0.00000407 0.00000267 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.58759279 0.00022115 0.00038045 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.58667980 -0.00032358 -0.00025976 0.00000008 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.58514101 -0.00001625 0.00015932 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.57323061 0.00006106 0.00005130 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.56666212 0.00017886 0.00016824 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.56452433 -0.00005972 -0.00005657 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.51899726 0.00009353 0.00006337 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.51513401 -0.00009081 -0.00014598 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33671576 0.00039100 0.00033188 0.00000013 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.28907102 0.00002369 -0.00003212 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28737120 0.00052951 0.00052466 0.00000028 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.23973193 -0.00479854 -0.00446263 0.00002141 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.12123902 -0.00002106 -0.00001611 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.11952643 0.00015557 0.00009826 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.09466450 0.00000723 0.00000369 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.05256095 0.00017511 0.00005080 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.05089951 0.00069287 0.00019248 0.00000013 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.04949718 0.00077883 0.00020775 0.00000016 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.02647812 -0.00000487 -0.00000076 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 0.01912425 -0.00015606 0.00001691 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.17764766 -0.00002464 0.00001183 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.17832657 0.00008835 -0.00004925 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17906755 0.00008678 -0.00004589 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.19253418 -0.00000692 0.00000699 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.22599160 -0.00057691 0.00053169 -0.00000031 VJTIM 2 Mu2.0014 In2.009 In1.007 0.22690459 0.00014185 -0.00013142 -0.00000002 VJTIM 2 Mu2.0015 In2.009 In1.007 0.22844337 -0.00049302 0.00045537 -0.00000022 VJTIM 2 Mu2.0016 In2.009 In1.007 0.24035378 0.00000324 -0.00000339 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.007 0.24692227 -0.00043400 0.00042018 -0.00000018 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24906006 0.00049990 -0.00048214 -0.00000024 VJTIM 2 Mu2.0019 In2.009 In1.007 0.29458713 -0.00005466 0.00005635 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29845038 -0.00007103 0.00006989 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.13822212 0.00002624 0.00000123 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.13650953 0.00003813 0.00001987 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.11164760 -0.00000779 -0.00000304 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.06954406 0.00017162 0.00006312 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.06788261 0.00062803 0.00022749 0.00000014 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.06648028 -0.00024697 -0.00007533 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.04346122 -0.00000792 -0.00000178 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 0.00214115 0.00001202 -0.00000018 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.16066456 0.00002124 -0.00001376 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.16134347 -0.00004319 0.00003876 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.16208444 0.00010346 -0.00006938 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.008 0.17555108 -0.00000110 -0.00000090 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.20900849 0.00027570 -0.00023663 -0.00000007 VJTIM 2 Mu2.0014 In2.009 In1.008 0.20992148 0.00012404 -0.00010793 -0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.008 0.21146027 -0.00045361 0.00039206 -0.00000018 VJTIM 2 Mu2.0016 In2.009 In1.008 0.22337068 -0.00000308 0.00000271 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22993917 -0.00037744 0.00035130 -0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.008 0.23207695 -0.00020989 0.00018557 -0.00000004 VJTIM 2 Mu2.0019 In2.009 In1.008 0.27760403 -0.00011397 0.00011330 -0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.008 0.28146728 0.00009062 -0.00008824 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.70386871 0.00005521 0.00005790 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.70215612 -0.00053516 -0.00049318 0.00000026 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.67729419 -0.00000715 -0.00000699 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.63519065 -0.00047461 -0.00047021 0.00000022 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.63352920 -0.00197178 -0.00193323 0.00000381 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.63212687 -0.00193664 -0.00188635 0.00000365 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.60910781 0.00001094 0.00001169 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.56350544 0.00024599 0.00025521 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.40498203 -0.00006217 -0.00007149 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.40430312 0.00017014 0.00017843 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.40356215 0.00015161 0.00016686 0.00000003 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.39009551 0.00001661 0.00001994 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.35663810 0.00084078 0.00096165 0.00000081 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.35572511 -0.00023376 -0.00026615 0.00000006 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.35418632 0.00078891 0.00089310 0.00000070 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.34227591 -0.00000448 -0.00000536 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.33570742 0.00101871 0.00110182 0.00000112 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33356964 -0.00101580 -0.00109587 0.00000111 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.28804256 0.00021374 0.00019669 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28417931 0.00019843 0.00017353 0.00000003 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.10576106 0.00001639 0.00000844 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.05811632 0.00079578 0.00024558 0.00000020 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.05641651 0.00075343 0.00022091 0.00000017 VJTIM 2 Mu2.0024 In2.009 In1.009 -0.00877724 0.00040288 0.00001822 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.76062483 -0.00058942 -0.00043068 0.00000025 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.75891224 -0.00032880 -0.00026160 0.00000009 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.73405031 0.00012115 0.00009561 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.69194676 -0.00053030 -0.00048642 0.00000026 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.69028531 -0.00173635 -0.00158836 0.00000276 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.68888299 0.00089829 0.00077815 0.00000070 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.66586393 0.00001926 0.00001904 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.62026155 -0.00013688 -0.00013583 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.46173814 0.00035081 0.00031640 0.00000011 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.46105924 0.00009315 0.00010697 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.46031826 0.00005817 0.00002030 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.44685162 -0.00007152 -0.00007331 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.41339421 -0.00053035 -0.00060741 0.00000032 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.41248122 -0.00009169 -0.00012733 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.41094243 0.00074586 0.00081795 0.00000061 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.39903202 0.00002914 0.00002792 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.39246354 0.00088424 0.00093241 0.00000082 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.39032575 0.00070324 0.00075115 0.00000053 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.34479868 0.00028333 0.00028544 0.00000008 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.34093543 -0.00022490 -0.00023632 0.00000005 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.16251718 0.00001170 0.00000707 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.11487244 -0.00040164 -0.00022394 0.00000009 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.11317262 0.00072687 0.00039993 0.00000029 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.06553335 0.00009540 0.00003120 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.78474853 0.00008531 0.00006047 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.78303594 -0.00073586 -0.00059445 0.00000044 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.75817401 -0.00000118 -0.00000045 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.71607046 0.00015626 0.00013400 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.71440902 0.00042329 0.00034823 0.00000015 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.71300669 0.00044655 0.00037093 0.00000017 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.68998763 -0.00001165 -0.00001079 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.64438526 0.00003693 0.00006402 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48586185 0.00004310 0.00003676 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48518294 -0.00012652 -0.00010370 0.00000001 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48444196 -0.00013649 -0.00012091 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.47097533 0.00001322 0.00001462 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.43751791 0.00072023 0.00081821 0.00000059 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43660492 -0.00021021 -0.00024218 0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43506614 0.00072325 0.00082010 0.00000059 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.42315573 -0.00001017 -0.00001166 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41658724 -0.00009519 -0.00011148 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41444945 0.00010942 0.00012604 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36892238 -0.00009474 -0.00010944 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36505913 -0.00008655 -0.00010157 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.18664088 -0.00062270 -0.00045252 0.00000028 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.13899614 0.00064481 0.00042795 0.00000028 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.13729632 0.00065831 0.00042978 0.00000028 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.08965706 0.00036989 0.00016333 0.00000006 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.84968211 -0.00020339 -0.00012658 0.00000003 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.84796952 -0.00025036 -0.00017912 0.00000004 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.82310759 0.00004029 0.00002703 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.78100404 -0.00006107 -0.00003650 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.77934259 0.00003784 0.00000814 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.77794027 0.00078526 0.00070032 0.00000055 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.75492121 0.00000659 0.00000406 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.70931883 0.00012335 0.00011356 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.55079543 0.00016195 0.00011625 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.55011652 0.00008462 0.00003949 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54937554 -0.00007985 -0.00006599 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.53590890 -0.00001949 -0.00001253 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.50245149 0.00004990 0.00004216 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.50153850 -0.00001914 -0.00002380 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49999971 0.00009236 0.00010551 0.00000001 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.48808930 0.00000097 -0.00000002 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.48152082 0.00000269 0.00000868 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47938303 0.00017137 0.00017048 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43385596 -0.00000485 -0.00000544 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.42999271 -0.00006502 -0.00005976 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.25157446 -0.00005992 -0.00004816 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.20392972 0.00002492 0.00002264 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20222990 0.00010887 0.00009307 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.15459063 0.00003688 0.00002580 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.86524800 0.00010515 0.00003661 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.86353540 -0.00080961 -0.00050828 0.00000041 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.83867348 0.00000439 0.00000662 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.79656993 0.00053623 0.00045671 0.00000024 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.79490848 0.00182417 0.00154193 0.00000281 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.79350616 0.00172107 0.00145096 0.00000250 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.77048710 -0.00002544 -0.00002232 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.72488472 -0.00033501 -0.00030898 0.00000010 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.56636131 0.00000403 0.00002930 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.56568240 0.00001050 -0.00007277 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56494143 -0.00002462 -0.00009820 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.55147479 0.00001050 0.00000872 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.51801738 0.00040597 0.00042195 0.00000017 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.51710439 -0.00010522 -0.00011084 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.51556560 0.00034517 0.00036263 0.00000013 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.50365519 -0.00001163 -0.00001218 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.49708670 -0.00089986 -0.00094200 0.00000085 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.49494892 0.00085052 0.00089547 0.00000076 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.44942184 -0.00026024 -0.00026493 0.00000007 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.44555860 -0.00020896 -0.00020611 0.00000004 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.26714035 -0.00058557 -0.00052362 0.00000031 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.21949561 0.00034979 0.00031091 0.00000011 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.21779579 0.00029638 0.00026510 0.00000008 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.17015652 0.00022868 0.00017356 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.88751706 -0.00158637 -0.00109644 0.00000174 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.88580447 -0.00075954 -0.00054502 0.00000041 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.86094254 0.00026301 0.00018789 0.00000005 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.81883899 0.00033225 0.00028867 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.81717754 0.00175380 0.00145160 0.00000255 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.81577522 -0.00114942 -0.00092775 0.00000107 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.79275616 -0.00001757 -0.00001511 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.74715378 0.00011781 0.00010779 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.58863037 0.00101723 0.00093542 0.00000095 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.58795147 0.00051478 0.00053892 0.00000028 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.58721049 -0.00024986 -0.00031494 0.00000008 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.57374385 -0.00013379 -0.00012716 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.54028644 -0.00071913 -0.00077469 0.00000056 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.53937345 -0.00000394 -0.00005038 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.53783466 0.00087726 0.00093133 0.00000082 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.52592425 0.00000912 0.00000267 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.51935576 -0.00090221 -0.00093925 0.00000085 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.51721798 -0.00080590 -0.00085143 0.00000069 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.47169091 -0.00016201 -0.00016684 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.46782766 0.00012778 0.00012615 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.28940941 -0.00014897 -0.00014216 0.00000002 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.24176467 -0.00073745 -0.00066442 0.00000049 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24006485 0.00091834 0.00085046 0.00000078 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19242558 0.00006774 0.00005816 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.90822437 0.00059472 0.00039581 0.00000024 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.90651178 -0.00015515 -0.00012460 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.88164985 -0.00009054 -0.00006608 0.00000001 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.83954630 0.00014727 0.00011715 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.83788485 0.00032912 0.00026802 0.00000009 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.83648253 0.00012038 0.00008978 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.81346347 -0.00000513 -0.00000548 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.76786109 -0.00011858 -0.00010452 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.60933768 -0.00034320 -0.00028594 0.00000010 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.60865878 -0.00032495 -0.00028378 0.00000009 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.60791780 0.00008160 0.00004100 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.59445116 0.00005106 0.00005189 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.56099375 0.00036701 0.00039935 0.00000015 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.56008076 -0.00003937 -0.00002385 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.55854197 -0.00019074 -0.00019583 0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.54663156 -0.00001335 -0.00001163 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54006307 -0.00019049 -0.00020794 0.00000004 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.53792529 0.00014482 0.00015201 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49239822 -0.00008488 -0.00008288 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.48853497 -0.00001350 -0.00001487 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.31011672 -0.00002578 -0.00000999 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26247198 0.00028795 0.00026822 0.00000008 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.26077216 -0.00021003 -0.00019598 0.00000004 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21313289 -0.00000480 -0.00000465 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.92839190 0.00002477 -0.00001879 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.92667931 -0.00101231 -0.00064095 0.00000065 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.90181738 0.00001799 0.00001449 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.85971383 0.00047773 0.00038889 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.85805239 0.00149314 0.00119827 0.00000179 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.85665006 0.00170938 0.00137146 0.00000234 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.83363100 -0.00002771 -0.00002325 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.78802863 -0.00027066 -0.00023644 0.00000006 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.62950522 0.00009699 0.00008442 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.62882631 -0.00030422 -0.00026355 0.00000008 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.62808533 -0.00026549 -0.00026907 0.00000007 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.61461870 0.00000908 0.00001264 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.58116128 0.00083135 0.00087211 0.00000073 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.58024829 -0.00027765 -0.00029873 0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.57870951 0.00099319 0.00104506 0.00000104 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.56679910 -0.00001210 -0.00001325 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.56023061 -0.00067756 -0.00069787 0.00000047 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.55809282 0.00081211 0.00082348 0.00000067 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.51256575 -0.00025961 -0.00026388 0.00000007 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.50870250 -0.00026029 -0.00026375 0.00000007 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.33028425 -0.00100441 -0.00093954 0.00000094 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.28263951 0.00058238 0.00058683 0.00000034 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.28093969 0.00076330 0.00078384 0.00000060 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.23330042 0.00033638 0.00030139 0.00000010 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.95554982 -0.00002587 -0.00003617 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.95383723 -0.00050524 -0.00034774 0.00000018 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.92897530 0.00001011 0.00001183 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.88687175 0.00019967 0.00015739 0.00000003 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.88521030 0.00067555 0.00053353 0.00000036 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.88380798 0.00022057 0.00017527 0.00000004 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.86078892 -0.00001122 -0.00000860 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.81518654 -0.00005622 -0.00004796 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.65666314 0.00011553 0.00010139 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.65598423 0.00001112 -0.00002893 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.65524325 -0.00024124 -0.00016820 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.64177661 0.00000404 -0.00000281 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.60831920 0.00043454 0.00042803 0.00000019 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.60740621 -0.00005563 -0.00005907 0.00000000 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.60586742 0.00021054 0.00021715 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.59395701 -0.00000701 -0.00000694 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.58738853 -0.00036730 -0.00035577 0.00000013 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.58525074 0.00004002 0.00005052 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.53972367 -0.00012885 -0.00013916 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.53586042 -0.00002779 -0.00002896 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.35744217 -0.00035449 -0.00033534 0.00000012 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.30979743 0.00043991 0.00047010 0.00000021 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30809761 0.00018324 0.00018493 0.00000003 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.26045834 0.00017805 0.00016499 0.00000003 ATVX 1 Mu1.0001 Se1.024 -0.04303087 0.00000857 0.00000243 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.02196499 -0.00000100 -0.00000019 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.01509431 0.00000991 0.00000103 0.00000000 ATVX 1 Mu1.0004 Se1.024 0.01033173 -0.00000103 0.00000007 0.00000000 ATVX 1 Mu1.0005 Se1.024 0.02420654 0.00000100 -0.00000020 0.00000000 ATVX 1 Mu1.0006 Se1.024 0.04764192 -0.00000848 0.00000276 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.06263923 0.00002386 -0.00000986 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.08352389 -0.00000950 0.00000530 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.09431502 -0.00001448 0.00000879 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.10333445 0.00002787 -0.00001850 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.11525620 0.00001619 -0.00001231 0.00000000 ATVX 1 Mu1.0012 Se1.024 0.12270983 -0.00001497 0.00000983 0.00000000 ATVX 1 Mu1.0013 Se1.024 0.12573736 -0.00010741 0.00008430 -0.00000001 ATVX 1 Mu1.0014 Se1.024 0.12942174 0.00020558 -0.00016434 -0.00000003 ATVX 1 Mu1.0015 Se1.024 0.13125166 -0.00007257 0.00006195 0.00000000 ATVX 1 Mu1.0016 Se1.024 0.13163891 0.00007685 -0.00006172 0.00000000 ATVX 1 Mu1.0017 Se1.024 0.13687164 -0.00005606 0.00004888 0.00000000 ATVX 1 Mu1.0018 Se1.024 0.14037811 -0.00001378 0.00001068 0.00000000 ATVX 1 Mu1.0019 Se1.024 0.14115570 0.00001208 -0.00000991 0.00000000 ATVX 1 Mu1.0020 Se1.024 0.15838867 0.00000191 -0.00000211 0.00000000 ATVX 1 Mu1.0021 Se1.024 0.16306094 0.00002064 -0.00002109 0.00000000 ATVX 1 Mu1.0022 Se1.024 0.17222471 0.00000379 -0.00000407 0.00000000 ATVX 1 Mu1.0023 Se1.024 0.17592060 0.00000351 -0.00000364 0.00000000 ATVX 1 Mu1.0024 Se1.024 0.18806314 -0.00000365 0.00000417 0.00000000 ATVX 1 Mu1.0025 Se1.024 0.19948168 0.00000107 -0.00000849 0.00000000 ATVX 1 Mu1.0026 Se1.024 0.20220721 -0.00000683 0.00001801 0.00000000 ATVX 1 Mu1.0027 Se1.024 0.20705857 0.00000266 -0.00000346 0.00000000 ATVX 1 Mu1.0028 Se1.024 0.20848396 -0.00000104 0.00000072 0.00000000 ATVX 1 Mu1.0029 Se1.024 0.21509695 -0.00002058 0.00002628 0.00000000 ATVX 1 Mu1.0030 Se1.024 0.21688931 -0.00000504 0.00001057 0.00000000 ATVX 1 Mu1.0031 Se1.024 0.21719335 0.00001933 -0.00001533 0.00000000 ATVX 1 Mu1.0032 Se1.024 0.21763660 -0.00000250 -0.00000206 0.00000000 ATVX 1 Mu1.0033 Se1.024 0.21845117 -0.00003243 0.00004268 0.00000000 ATVX 1 Mu1.0034 Se1.024 0.21993066 0.00000632 -0.00000418 0.00000000 ATVX 1 Mu1.0035 Se1.024 0.22040501 -0.00001533 0.00001072 0.00000000 ATVX 1 Mu1.0036 Se1.024 0.22430965 -0.00000164 0.00000176 0.00000000 ATVX 1 Mu1.0037 Se1.024 0.22595025 0.00000343 -0.00000157 0.00000000 ATVX 1 Mu1.0038 Se1.024 0.23356264 0.00000270 -0.00000361 0.00000000 ATVX 1 Mu1.0039 Se1.024 0.23993649 0.00000580 -0.00000802 0.00000000 ATVX 1 Mu1.0040 Se1.024 0.24115475 -0.00002191 0.00002631 0.00000000 ATVX 1 Mu1.0041 Se1.024 0.24633358 0.00001279 -0.00001601 0.00000000 ATVX 1 Mu1.0042 Se1.024 0.24698950 0.00000330 -0.00000432 0.00000000 ATVX 1 Mu1.0043 Se1.024 0.25121291 -0.00000900 0.00001055 0.00000000 ATVX 1 Mu1.0044 Se1.024 0.25353998 -0.00001069 0.00001377 0.00000000 ATVX 1 Mu1.0045 Se1.024 0.25927354 0.00000042 -0.00000089 0.00000000 ATVX 1 Mu1.0046 Se1.024 0.26196782 0.00001259 -0.00001744 0.00000000 ATVX 1 Mu1.0047 Se1.024 0.26393705 0.00001000 -0.00001247 0.00000000 ATVX 1 Mu1.0048 Se1.024 0.26474797 -0.00002263 0.00002957 0.00000000 ATVX 1 Mu1.0049 Se1.024 0.26528236 -0.00000352 -0.00000336 0.00000000 ATVX 1 Mu1.0050 Se1.024 0.26642466 0.00000337 -0.00000903 0.00000000 ATVX 1 Mu1.0051 Se1.024 0.26663911 0.00000195 -0.00000134 0.00000000 ATVX 1 Mu1.0052 Se1.024 0.26704672 0.00000873 -0.00001797 0.00000000 ATVX 1 Mu1.0053 Se1.024 0.27024417 -0.00000195 -0.00000154 0.00000000 ATVX 1 Mu1.0054 Se1.024 0.27495463 -0.00000504 0.00000605 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.27704622 -0.00000700 0.00000956 0.00000000 ATVX 1 Mu1.0056 Se1.024 0.27993564 0.00000016 -0.00000118 0.00000000 ATVX 1 Mu1.0057 Se1.024 0.28149147 -0.00000131 0.00000051 0.00000000 ATVX 1 Mu1.0058 Se1.024 0.28245429 0.00000668 -0.00000845 0.00000000 ATVX 1 Mu1.0059 Se1.024 0.28588129 0.00001798 -0.00002164 0.00000000 ATVX 1 Mu1.0060 Se1.024 0.28638151 0.00000774 -0.00001451 0.00000000 ATVX 1 Mu1.0061 Se1.024 0.28915779 0.00000427 -0.00000601 0.00000000 ATVX 1 Mu1.0062 Se1.024 0.29037479 -0.00001736 0.00002281 0.00000000 ATVX 1 Mu1.0063 Se1.024 0.29093180 0.00000882 -0.00001846 0.00000000 ATVX 1 Mu1.0064 Se1.024 0.29436313 0.00000036 -0.00000131 0.00000000 ATVX 1 Mu1.0065 Se1.024 0.29513995 0.00000142 -0.00000208 0.00000000 ATVX 1 Mu1.0066 Se1.024 0.29898625 0.00000931 -0.00001148 0.00000000 ATVX 1 Mu1.0001 Se1.025 -0.01932787 0.00002609 0.00000367 0.00000000 ATVX 1 Mu1.0002 Se1.025 0.00173801 -0.00000664 0.00000009 0.00000000 ATVX 1 Mu1.0003 Se1.025 0.00860868 0.00003217 -0.00000205 0.00000000 ATVX 1 Mu1.0004 Se1.025 0.03403473 -0.00000852 0.00000220 0.00000000 ATVX 1 Mu1.0005 Se1.025 0.04790953 0.00000178 -0.00000048 0.00000000 ATVX 1 Mu1.0006 Se1.025 0.07134491 -0.00002603 0.00001335 0.00000000 ATVX 1 Mu1.0007 Se1.025 0.08634223 0.00008645 -0.00005313 0.00000000 ATVX 1 Mu1.0008 Se1.025 0.10722689 -0.00002584 0.00001957 0.00000000 ATVX 1 Mu1.0009 Se1.025 0.11801802 -0.00005165 0.00004204 0.00000000 ATVX 1 Mu1.0010 Se1.025 0.12703744 0.00007980 -0.00007038 -0.00000001 ATVX 1 Mu1.0011 Se1.025 0.13895919 0.00004815 -0.00004281 0.00000000 ATVX 1 Mu1.0012 Se1.025 0.14641282 -0.00010262 0.00008332 -0.00000001 ATVX 1 Mu1.0013 Se1.025 0.14944036 -0.00032503 0.00031564 -0.00000010 ATVX 1 Mu1.0014 Se1.025 0.15312474 0.00062174 -0.00060611 -0.00000038 ATVX 1 Mu1.0015 Se1.025 0.15495465 -0.00019258 0.00019876 -0.00000004 ATVX 1 Mu1.0016 Se1.025 0.15534191 0.00019252 -0.00019718 -0.00000004 ATVX 1 Mu1.0017 Se1.025 0.16057463 -0.00010457 0.00011924 -0.00000001 ATVX 1 Mu1.0018 Se1.025 0.16408110 -0.00005572 0.00005365 0.00000000 ATVX 1 Mu1.0019 Se1.025 0.16485869 0.00005604 -0.00005616 0.00000000 ATVX 1 Mu1.0020 Se1.025 0.18209166 0.00000558 -0.00000559 0.00000000 ATVX 1 Mu1.0021 Se1.025 0.18676393 0.00003434 -0.00004212 0.00000000 ATVX 1 Mu1.0022 Se1.025 0.19592770 0.00001010 -0.00001233 0.00000000 ATVX 1 Mu1.0023 Se1.025 0.19962359 0.00000421 -0.00000587 0.00000000 ATVX 1 Mu1.0024 Se1.025 0.21176613 -0.00000055 0.00000144 0.00000000 ATVX 1 Mu1.0025 Se1.025 0.22318468 0.00001188 -0.00001474 0.00000000 ATVX 1 Mu1.0026 Se1.025 0.22591021 0.00001212 -0.00000787 0.00000000 ATVX 1 Mu1.0027 Se1.025 0.23076156 -0.00000036 -0.00000102 0.00000000 ATVX 1 Mu1.0028 Se1.025 0.23218696 0.00000412 -0.00000376 0.00000000 ATVX 1 Mu1.0029 Se1.025 0.23879994 -0.00010018 0.00012694 -0.00000001 ATVX 1 Mu1.0030 Se1.025 0.24059230 0.00005350 -0.00006583 0.00000000 ATVX 1 Mu1.0031 Se1.025 0.24089634 0.00004282 -0.00005337 0.00000000 ATVX 1 Mu1.0032 Se1.025 0.24133960 0.00006427 -0.00007616 0.00000000 ATVX 1 Mu1.0033 Se1.025 0.24215417 -0.00004308 0.00007132 0.00000000 ATVX 1 Mu1.0034 Se1.025 0.24363365 0.00007345 -0.00009369 -0.00000001 ATVX 1 Mu1.0035 Se1.025 0.24410801 -0.00001678 0.00002153 0.00000000 ATVX 1 Mu1.0036 Se1.025 0.24801264 -0.00000102 0.00000298 0.00000000 ATVX 1 Mu1.0037 Se1.025 0.24965324 0.00000767 -0.00001124 0.00000000 ATVX 1 Mu1.0038 Se1.025 0.25726563 0.00000500 -0.00000584 0.00000000 ATVX 1 Mu1.0039 Se1.025 0.26363948 0.00000243 -0.00000461 0.00000000 ATVX 1 Mu1.0040 Se1.025 0.26485775 -0.00005185 0.00006258 0.00000000 ATVX 1 Mu1.0041 Se1.025 0.27003657 0.00002869 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Mu1.0002 Se2.015 In2.009 In1.011 0.27960081 0.00009203 -0.00012797 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.011 0.28999391 -0.00000514 0.00000610 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.18493487 0.00005001 -0.00007157 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.012 0.18651897 0.00068603 -0.00070530 -0.00000048 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.012 0.19691208 -0.00003863 0.00004629 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.012 0.25653691 -0.00026150 0.00029827 -0.00000008 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.21308313 -0.00000379 0.00001590 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.012 0.21466723 -0.00013316 0.00012963 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.012 0.22506033 0.00000787 -0.00000956 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.012 0.28468517 0.00002813 -0.00004076 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.012 0.26474482 0.00007158 -0.00009023 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.012 0.26632892 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Mu1.0001 Se2.016 In2.009 In1.013 0.24917894 0.00000276 -0.00000034 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.013 0.25076304 0.00003024 -0.00003285 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.013 0.26115614 -0.00000937 0.00000944 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.013 0.27592695 0.00001734 -0.00002304 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.013 0.27751105 0.00005293 -0.00009074 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.013 0.28790416 -0.00000134 0.00000379 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.14709992 0.00069687 -0.00059761 -0.00000042 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.014 0.14868402 0.00093773 -0.00083960 -0.00000079 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.014 0.15907713 -0.00016991 0.00016063 -0.00000003 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.014 0.21870197 0.00063893 -0.00067867 -0.00000043 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.17524818 -0.00065196 0.00064179 -0.00000042 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.014 0.17683228 0.00044396 -0.00044471 -0.00000020 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.014 0.18722538 0.00010654 -0.00011412 -0.00000001 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.014 0.24685022 -0.00050147 0.00057205 -0.00000029 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.22690988 -0.00111766 0.00130075 -0.00000145 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.014 0.22849398 -0.00015794 0.00016817 -0.00000003 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.014 0.23888708 0.00021959 -0.00026436 -0.00000006 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.014 0.29851192 -0.00087399 0.00106443 -0.00000093 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.014 0.25365789 0.00057425 -0.00069795 -0.00000040 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.014 0.25524199 0.00051428 -0.00064137 -0.00000033 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.014 0.26563509 -0.00013161 0.00017028 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.014 0.28211021 -0.00099623 0.00124275 -0.00000124 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.014 0.28369431 -0.00106312 0.00135735 -0.00000144 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.014 0.29408742 0.00023241 -0.00029803 -0.00000007 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.014 0.28986579 0.00024616 -0.00030605 -0.00000008 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.014 0.29144989 -0.00080860 0.00107958 -0.00000087 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.014 0.29138855 0.00016893 -0.00017782 -0.00000003 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.014 0.29297265 0.00046073 -0.00058685 -0.00000027 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.12639261 -0.00054515 0.00042255 -0.00000023 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.015 0.12797671 0.00126058 -0.00098110 -0.00000124 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.015 0.13836982 0.00005768 -0.00005027 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.015 0.19799466 -0.00033951 0.00036601 -0.00000012 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.15454087 0.00046468 -0.00042563 -0.00000020 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.015 0.15612497 -0.00067702 0.00062263 -0.00000042 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.015 0.16651807 -0.00006028 0.00006283 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.015 0.22614291 0.00001712 -0.00002899 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.20620257 0.00086119 -0.00094015 -0.00000081 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.015 0.20778667 -0.00158081 0.00172991 -0.00000273 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.015 0.21817977 -0.00010906 0.00013185 -0.00000001 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.015 0.27780461 0.00010959 -0.00011123 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.015 0.23295058 -0.00040608 0.00047949 -0.00000019 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.015 0.23453468 0.00093021 -0.00109500 -0.00000102 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.015 0.24492778 0.00004177 -0.00005125 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.015 0.26140290 0.00075104 -0.00092014 -0.00000069 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.015 0.26298700 -0.00149107 0.00181651 -0.00000271 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.015 0.27338011 -0.00009271 0.00012259 -0.00000001 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.015 0.26915848 0.00036538 -0.00045499 -0.00000017 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.015 0.27074258 -0.00171455 0.00216485 -0.00000371 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.015 0.28113568 0.00000209 -0.00000086 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.015 0.27068124 -0.00026370 0.00030366 -0.00000008 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.015 0.27226534 0.00101178 -0.00121511 -0.00000123 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.015 0.28265844 0.00001221 -0.00000852 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.015 0.29307972 0.00101474 -0.00130084 -0.00000132 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.015 0.29466382 -0.00187482 0.00239108 -0.00000448 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.10622508 -0.00007258 0.00005200 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.016 0.10780918 0.00029746 -0.00021259 -0.00000006 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.016 0.11820228 0.00001279 -0.00001018 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.016 0.17782712 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Mu1.0004 Se2.017 In2.009 In1.016 0.28438509 -0.00048331 0.00057781 -0.00000028 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.24123537 0.00022403 -0.00027640 -0.00000006 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.016 0.24281947 -0.00048562 0.00059181 -0.00000029 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.016 0.25321257 -0.00003451 0.00004359 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.24899094 -0.00073351 0.00091641 -0.00000067 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.016 0.25057504 0.00034214 -0.00040567 -0.00000014 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.016 0.26096815 0.00012074 -0.00015112 -0.00000002 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.016 0.25051370 0.00026076 -0.00033078 -0.00000009 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.016 0.25209780 0.00001413 -0.00002400 0.00000000 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.016 0.26249091 -0.00004581 0.00005612 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.016 0.27291219 -0.00048536 0.00060547 -0.00000029 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.016 0.27449629 0.00110244 -0.00136482 -0.00000150 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.016 0.28488939 0.00003002 -0.00003659 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.016 0.29411187 0.00050903 -0.00066548 -0.00000034 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.016 0.29569597 -0.00029384 0.00036796 -0.00000011 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.07906716 -0.00010802 0.00005438 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.08065126 0.00079842 -0.00041898 -0.00000033 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.017 0.09104437 -0.00000230 0.00000431 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.017 0.15066920 -0.00017924 0.00016011 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.10721542 0.00002598 -0.00001672 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.10879952 -0.00002106 0.00001325 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.11919262 -0.00000819 0.00000445 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.017 0.17881746 -0.00001830 0.00001331 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.15887711 0.00020982 -0.00018248 -0.00000004 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.16046121 -0.00085552 0.00079023 -0.00000068 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.17085432 -0.00001354 0.00000848 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.017 0.23047916 0.00001737 -0.00000953 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.18562513 -0.00005362 0.00005204 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.18720923 0.00052020 -0.00054611 -0.00000028 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.19760233 -0.00000489 0.00001155 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.017 0.25722717 -0.00008179 0.00010592 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.21407745 0.00023149 -0.00024969 -0.00000006 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.21566155 -0.00113505 0.00127065 -0.00000144 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.22605466 -0.00000941 0.00000321 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.017 0.28567949 0.00021118 -0.00026304 -0.00000006 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.22183303 0.00003775 -0.00003911 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.22341713 -0.00079613 0.00094472 -0.00000075 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.23381023 0.00003140 -0.00003671 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.017 0.29343507 0.00027514 -0.00034803 -0.00000010 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.22335578 -0.00012599 0.00013072 -0.00000002 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.22493988 0.00090762 -0.00101409 -0.00000092 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.23533299 -0.00001448 0.00001631 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.29495783 -0.00013607 0.00016511 -0.00000002 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.24575427 0.00013713 -0.00015813 -0.00000002 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.24733837 -0.00053833 0.00064393 -0.00000035 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.25773147 -0.00001098 0.00000581 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.26695395 -0.00017891 0.00021231 -0.00000004 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.26853805 0.00124678 -0.00154950 -0.00000193 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.27893116 -0.00001954 0.00002477 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.27550113 0.00020160 -0.00024544 -0.00000005 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.27708523 -0.00133552 0.00170253 -0.00000227 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.28747833 0.00000369 -0.00001746 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.28841657 0.00004637 -0.00006998 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.26824904 0.00004382 -0.00002665 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.29195203 0.00006706 -0.00009021 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.24109112 0.00005065 -0.00005697 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.26479411 0.00005021 -0.00007002 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.27840322 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Mu2.0001 Se1.024 In2.005 In1.015 0.21207580 -0.00013243 0.00015310 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.28069541 0.00125551 -0.00164138 -0.00000206 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.23577879 -0.00003554 0.00005076 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.24938790 -0.00036546 0.00043647 -0.00000016 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.26759166 0.00000692 -0.00001239 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.27766001 0.00001812 -0.00002473 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.19190826 -0.00027193 0.00029465 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.26052788 0.00074496 -0.00100426 -0.00000075 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.21561126 -0.00004989 0.00005788 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.28423087 -0.00037355 0.00052831 -0.00000020 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.22922036 0.00000018 -0.00000354 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.29783997 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Mu2.0001 Se1.031 In2.009 In1.013 0.25450139 -0.00011900 0.00015163 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.27577666 0.00035637 -0.00042767 -0.00000015 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.29090962 -0.00006436 0.00008665 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.11107913 0.00049865 -0.00034664 -0.00000017 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.17969874 -0.00002729 0.00002793 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.13478212 -0.00011033 0.00008210 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.20340173 -0.00020553 0.00021716 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.14839122 0.00048148 -0.00044015 -0.00000021 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.21701084 -0.00065302 0.00068821 -0.00000045 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.16659499 -0.00078243 0.00075085 -0.00000059 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.23521460 0.00007077 -0.00007690 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.17666334 0.00053328 -0.00053294 -0.00000028 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.014 0.24528296 0.00052525 -0.00060189 -0.00000032 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.014 0.20446365 -0.00016003 0.00017226 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.014 0.27308327 0.00005232 -0.00006687 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.21918673 -0.00048720 0.00056552 -0.00000028 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.28780634 0.00038887 -0.00047665 -0.00000019 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.23223233 -0.00022040 0.00026515 -0.00000006 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.25350760 -0.00013374 0.00016726 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.26864056 -0.00122796 0.00154080 -0.00000189 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.27999250 -0.00014629 0.00020034 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.28390167 0.00207856 -0.00266521 -0.00000554 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.28884918 -0.00042295 0.00053541 -0.00000023 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.09037182 0.00000403 0.00000001 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.15899143 -0.00031585 0.00029945 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.11407481 0.00049088 -0.00034458 -0.00000017 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.18269442 -0.00029094 0.00031435 -0.00000009 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.12768391 0.00074102 -0.00057072 -0.00000042 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.19630353 -0.00003312 0.00001758 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.14588768 -0.00012310 0.00010105 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.21450729 0.00030233 -0.00034612 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.15595603 -0.00081888 0.00075223 -0.00000062 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.22457565 0.00015117 -0.00015251 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.18375634 -0.00017200 0.00017272 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.25237596 0.00020737 -0.00026052 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.19847942 -0.00070765 0.00074198 -0.00000053 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.26709903 0.00072579 -0.00092772 -0.00000067 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.21152502 0.00178641 -0.00197362 -0.00000353 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.28014463 -0.00013081 0.00015228 -0.00000002 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.23280029 0.00002696 -0.00004423 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.24793325 0.00029720 -0.00036599 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.25928519 -0.00122043 0.00147368 -0.00000180 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.26319436 0.00079904 -0.00097447 -0.00000078 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.26814187 0.00042037 -0.00057478 -0.00000024 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.28342487 0.00123269 -0.00152726 -0.00000188 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.29544067 0.00115981 -0.00148328 -0.00000172 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.015 0.29999052 0.00012414 -0.00016190 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.07020428 -0.00001500 0.00000741 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.13882390 0.00012127 -0.00010549 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.09390728 -0.00017863 0.00010705 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.16252689 -0.00002451 0.00001253 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.10751638 -0.00095862 0.00065630 -0.00000063 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.17613599 -0.00067750 0.00065177 -0.00000044 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.12572014 0.00009122 -0.00006542 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.19433976 -0.00005272 0.00006096 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.13578850 -0.00031786 0.00025766 -0.00000008 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.20440811 0.00032973 -0.00034731 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.16358881 -0.00002106 0.00002110 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.23220842 -0.00006498 0.00008226 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.17831189 0.00034816 -0.00034790 -0.00000012 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.24693150 -0.00000424 0.00003008 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.19135748 -0.00071050 0.00073758 -0.00000052 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.25997710 -0.00080176 0.00093182 -0.00000075 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.21263276 0.00019784 -0.00020078 -0.00000004 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.28125237 0.00009290 -0.00011011 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.22776572 0.00000418 0.00000337 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.29638533 -0.00012757 0.00015419 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.23911766 0.00161705 -0.00191751 -0.00000310 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.24302683 -0.00076783 0.00093263 -0.00000072 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.24797433 0.00041682 -0.00046567 -0.00000019 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.26325734 -0.00027311 0.00032614 -0.00000009 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.27527313 -0.00019080 0.00025673 -0.00000005 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.27982299 -0.00029285 0.00038379 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.04304637 0.00006256 -0.00001752 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.11166598 -0.00015565 0.00011145 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.06674936 0.00008689 -0.00003685 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.13536897 -0.00019776 0.00016807 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.08035846 0.00026943 -0.00013659 -0.00000004 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.14897808 -0.00021263 0.00016843 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.09856223 -0.00020140 0.00012681 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.16718184 0.00015483 -0.00014985 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.10863058 -0.00041490 0.00028113 -0.00000012 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.17725019 0.00019223 -0.00017381 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.13643089 -0.00007871 0.00006384 -0.00000001 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.20505051 0.00011801 -0.00013298 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.15115397 -0.00034775 0.00030323 -0.00000011 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.21977358 0.00043648 -0.00050158 -0.00000022 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.16419957 0.00078268 -0.00073614 -0.00000058 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.23281918 -0.00033849 0.00036555 -0.00000012 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.18547484 -0.00012572 0.00013065 -0.00000002 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.25409445 -0.00002193 0.00002535 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.20060780 -0.00014455 0.00016067 -0.00000002 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.26922741 0.00010896 -0.00012882 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.21195974 -0.00037539 0.00040206 -0.00000015 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.28057936 0.00020276 -0.00023090 -0.00000005 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.21586891 0.00062853 -0.00071249 -0.00000045 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.28448852 -0.00030438 0.00034241 -0.00000010 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.22081641 -0.00005173 0.00003502 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.28943603 0.00000530 0.00001138 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.23609942 0.00039683 -0.00045456 -0.00000018 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.24811522 0.00036900 -0.00043870 -0.00000016 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.25266507 0.00026220 -0.00031171 -0.00000008 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.27532101 -0.00042229 0.00051839 -0.00000022 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.29010987 0.00013352 -0.00017564 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.29687488 0.00017073 -0.00028689 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.28130899 0.00010321 -0.00016542 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.26574310 0.00022931 -0.00031348 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.29389136 0.00017975 -0.00024840 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.25903993 -0.00013487 0.00017443 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.28718819 -0.00014029 0.00017865 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.24347404 0.00020139 -0.00023450 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.27162230 0.00012737 -0.00015957 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.22120498 0.00004699 -0.00006485 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.28982459 0.00077252 -0.00096979 -0.00000075 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.24935324 0.00019945 -0.00024861 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23833262 -0.00041873 0.00052407 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26648088 0.00000210 0.00002021 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.22276673 -0.00024987 0.00028571 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.29138635 0.00020817 -0.00022958 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.25091499 -0.00031528 0.00038319 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.20049767 -0.00019673 0.00021467 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.26911728 0.00039386 -0.00047944 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.22864593 -0.00037674 0.00044397 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.29726554 -0.00017956 0.00022794 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.28030762 -0.00016204 0.00021833 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.17979036 -0.00035416 0.00035567 -0.00000013 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.24840997 0.00014075 -0.00016474 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.20793862 0.00033232 -0.00038228 -0.00000013 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.27655823 0.00003701 -0.00002292 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.25960031 0.00078035 -0.00096654 -0.00000075 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.28634833 -0.00032160 0.00043166 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.28309866 0.00004901 -0.00005022 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.21816509 0.00009926 -0.00012226 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.28678470 0.00037057 -0.00048700 -0.00000018 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.24631334 -0.00005755 0.00004719 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.29797504 0.00000472 -0.00003291 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.20259920 0.00026753 -0.00030211 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.27121881 0.00053216 -0.00063303 -0.00000034 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.23074745 0.00037333 -0.00045857 -0.00000017 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.29936707 0.00093703 -0.00115314 -0.00000108 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.28240915 0.00029328 -0.00039234 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.18033014 0.00038469 -0.00039510 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.24894975 0.00068656 -0.00082683 -0.00000057 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.20847839 0.00031266 -0.00035069 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.27709801 0.00095702 -0.00116504 -0.00000111 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.26014009 -0.00002333 0.00002927 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.28688810 0.00024445 -0.00033510 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.15962283 -0.00001671 0.00001948 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.22824244 0.00013428 -0.00013494 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.18777108 -0.00056548 0.00059627 -0.00000034 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.25639070 -0.00017021 0.00020715 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.23943278 -0.00056943 0.00068346 -0.00000039 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.26618079 0.00014988 -0.00017930 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.29463312 0.00009208 -0.00013374 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.13945529 0.00015645 -0.00014051 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.20807491 0.00032025 -0.00035154 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.16760355 0.00050236 -0.00049403 -0.00000025 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.23622316 0.00071681 -0.00080779 -0.00000058 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.21926525 0.00042782 -0.00050692 -0.00000022 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.28788486 0.00041336 -0.00053536 -0.00000022 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.24601326 -0.00004582 0.00006175 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.27446558 -0.00022703 0.00029630 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.28222116 0.00015241 -0.00019737 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.28374392 0.00002976 -0.00004104 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.28006445 -0.00007571 0.00009336 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.25594075 0.00004041 -0.00005359 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.28408900 0.00005135 -0.00006602 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.19100717 -0.00019664 0.00021443 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.25962678 0.00032153 -0.00039872 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.21915542 -0.00002370 0.00002652 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.28777504 0.00006818 -0.00009162 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.27081712 -0.00002683 0.00004612 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.29756514 -0.00002086 0.00002618 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.17544128 -0.00002827 0.00002391 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.24406089 0.00030161 -0.00034779 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.20358954 -0.00003494 0.00003122 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.27220915 0.00031594 -0.00037263 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.25525123 -0.00009459 0.00011822 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.28199925 0.00003822 -0.00004264 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.15317222 -0.00001105 0.00000518 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.22179183 0.00044220 -0.00049947 -0.00000022 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.18132048 -0.00005485 0.00005203 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.24994009 0.00034860 -0.00040264 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.23298217 -0.00003110 0.00003384 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.25973019 -0.00001459 0.00002001 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.28818251 -0.00003300 0.00005571 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.29593808 -0.00000292 0.00000772 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.29746084 0.00001279 -0.00001565 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.13246491 -0.00026663 0.00021732 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.20108452 0.00016390 -0.00017143 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.16061317 -0.00000337 -0.00000078 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.22923278 0.00002902 -0.00002221 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.21227486 0.00041920 -0.00046234 -0.00000019 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.28089447 -0.00023792 0.00026022 -0.00000006 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.23902288 -0.00018194 0.00022804 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.26747520 0.00043519 -0.00053532 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.27523077 0.00036305 -0.00045966 -0.00000017 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.27675353 -0.00037357 0.00045182 -0.00000017 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.29915202 0.00025940 -0.00032924 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.11229738 0.00006330 -0.00004606 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.18091699 0.00021644 -0.00021377 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.14044563 -0.00003419 0.00002497 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.20906524 0.00032962 -0.00034999 -0.00000012 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.19210733 -0.00022366 0.00023362 -0.00000005 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.26072694 -0.00017943 0.00020547 -0.00000004 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.21885534 0.00004945 -0.00005317 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.28747496 0.00004654 -0.00007027 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.24730767 -0.00015830 0.00019396 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.25506324 -0.00016312 0.00020409 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.25658600 0.00024216 -0.00028848 -0.00000007 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.27898448 -0.00014171 0.00017325 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.08513946 -0.00007351 0.00003996 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.15375907 0.00014814 -0.00013257 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.11328771 -0.00002827 0.00001868 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.18190733 0.00008782 -0.00007946 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.16494941 0.00012730 -0.00012012 -0.00000002 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.23356902 -0.00010652 0.00010234 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.19169743 -0.00004706 0.00005330 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.26031704 0.00005532 -0.00007330 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.22014975 0.00013624 -0.00014969 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.28876936 -0.00023879 0.00029363 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.22790532 0.00008353 -0.00009666 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.29652494 -0.00011113 0.00014244 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.22942808 -0.00013436 0.00015026 -0.00000002 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.29804769 0.00013333 -0.00014504 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.25182657 0.00001809 -0.00001823 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.27302625 -0.00022475 0.00027692 -0.00000006 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.28157343 0.00015309 -0.00019456 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.26717130 0.00043231 -0.00058993 -0.00000026 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.29531956 0.00008047 -0.00017178 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.21618823 0.00091419 -0.00106804 -0.00000098 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.28480784 0.00227133 -0.00282436 -0.00000642 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.24433649 0.00075625 -0.00092017 -0.00000070 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.29599818 0.00087731 -0.00134107 -0.00000118 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.25171632 -0.00114775 0.00143320 -0.00000164 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27986458 -0.00006672 0.00015344 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.20073325 0.00029202 -0.00032439 -0.00000009 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.26935287 0.00107195 -0.00126840 -0.00000136 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.22888151 -0.00016621 0.00020654 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.29750112 0.00032657 -0.00031568 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.28054320 -0.00080967 0.00113854 -0.00000092 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.18527828 -0.00096526 0.00096493 -0.00000093 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.25389789 -0.00023865 0.00034036 -0.00000008 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.21342653 0.00063558 -0.00078710 -0.00000050 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.28204615 0.00012226 -0.00006869 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.26508823 0.00152786 -0.00189898 -0.00000290 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.29183624 -0.00095236 0.00136721 -0.00000130 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.29351757 0.00015735 -0.00014031 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.21717680 -0.00071139 0.00083044 -0.00000059 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.28579641 0.00037313 -0.00052958 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.24532506 0.00000419 0.00004705 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.29698675 0.00034411 -0.00054466 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.16619373 -0.00006477 0.00007359 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.23481334 -0.00012938 0.00018811 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.19434199 -0.00041923 0.00046680 -0.00000020 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.26296160 -0.00065136 0.00080897 -0.00000053 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.24600368 -0.00063389 0.00092109 -0.00000058 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.27275170 0.00026700 -0.00038615 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.15073875 -0.00079214 0.00068626 -0.00000054 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.21935837 -0.00034795 0.00041570 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17888701 0.00051063 -0.00056846 -0.00000029 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.24750662 0.00007891 -0.00007843 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.23054870 0.00122548 -0.00148307 -0.00000182 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.29916832 0.00014621 -0.00013713 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25729672 -0.00075794 0.00104323 -0.00000079 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.28574904 0.00160150 -0.00198350 -0.00000318 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.29350462 -0.00074949 0.00093474 -0.00000070 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.29502738 0.00001010 -0.00006235 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.11619923 -0.00024623 0.00016283 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.18481884 -0.00005211 0.00004550 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.14434749 0.00026252 -0.00024440 -0.00000006 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.21296710 0.00012653 -0.00013705 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.19600918 0.00062516 -0.00073428 -0.00000046 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.26462879 0.00012150 -0.00017678 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.22275720 -0.00020519 0.00026945 -0.00000006 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.29137681 -0.00006034 0.00008088 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.25120952 0.00058057 -0.00066976 -0.00000039 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.25896509 -0.00033991 0.00039860 -0.00000014 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.26048785 -0.00012828 0.00012376 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.28288634 0.00009869 -0.00011074 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.27279116 0.00040157 -0.00049035 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.19645039 -0.00031452 0.00032430 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.26507000 -0.00033860 0.00040414 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.22459865 0.00014013 -0.00014260 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.29321826 0.00002545 -0.00001489 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.27626034 0.00027681 -0.00033968 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.14546732 0.00061391 -0.00054630 -0.00000034 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.21408693 -0.00085236 0.00089026 -0.00000076 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.17361558 0.00054715 -0.00054317 -0.00000030 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.24223519 0.00057645 -0.00066359 -0.00000038 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.22527727 0.00001242 -0.00004476 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.29389688 0.00090502 -0.00110668 -0.00000100 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.25202529 0.00020474 -0.00024772 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.28047761 -0.00102433 0.00131898 -0.00000135 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.28823318 0.00075536 -0.00098819 -0.00000075 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.28975594 -0.00032686 0.00044146 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.13001234 -0.00094917 0.00074731 -0.00000071 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.19863196 -0.00017681 0.00018595 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.15816060 0.00090427 -0.00083020 -0.00000075 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.22678021 -0.00001655 0.00000083 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.20982230 0.00181819 -0.00199824 -0.00000363 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.27844191 0.00006110 -0.00005991 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.23657031 -0.00066692 0.00076630 -0.00000051 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.26502263 0.00185011 -0.00226606 -0.00000419 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.27277821 -0.00166406 0.00205081 -0.00000341 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.27430097 0.00042579 -0.00058580 -0.00000025 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.29669945 0.00143684 -0.00184349 -0.00000265 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.09547282 -0.00059850 0.00036441 -0.00000022 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.16409243 0.00009724 -0.00007965 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.12362108 0.00027148 -0.00020151 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.19224069 -0.00013825 0.00013287 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.17528277 0.00099245 -0.00096549 -0.00000096 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.24390238 -0.00017413 0.00020032 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.20203079 -0.00037054 0.00038955 -0.00000014 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.27065040 0.00009481 -0.00010375 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.23048311 0.00128511 -0.00148744 -0.00000191 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.29910272 -0.00001318 0.00000157 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23823868 -0.00108838 0.00127903 -0.00000139 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23976144 -0.00002964 -0.00000619 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.26215993 0.00049574 -0.00060382 -0.00000030 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.28335961 0.00100724 -0.00127988 -0.00000129 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.29190679 0.00096074 -0.00123164 -0.00000118 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.07474641 -0.00153061 0.00073735 -0.00000113 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.14336602 0.00007963 -0.00007018 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.10289467 0.00096102 -0.00062319 -0.00000060 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.17151428 0.00021143 -0.00018995 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.15455636 0.00192410 -0.00172472 -0.00000332 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.22317598 0.00031071 -0.00038016 -0.00000012 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.18130438 -0.00111838 0.00112342 -0.00000126 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.24992399 -0.00003332 0.00002717 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.20975670 0.00211620 -0.00230065 -0.00000487 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.27837631 -0.00015967 0.00018304 -0.00000003 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.21751228 -0.00001060 -0.00001631 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.28613189 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0.00036989 -0.00046485 -0.00000017 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.014 0.29297265 0.00032728 -0.00044458 -0.00000015 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.12639261 -0.00056808 0.00043693 -0.00000025 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.015 0.12797671 0.00035952 -0.00027213 -0.00000010 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.015 0.13836982 0.00009802 -0.00008653 -0.00000001 VJAIM 1 Mu1.0004 Se2.014 In2.009 In1.015 0.19799466 -0.00026301 0.00027044 -0.00000007 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.15454087 0.00029865 -0.00027042 -0.00000008 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.015 0.15612497 -0.00006672 0.00005216 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.015 0.16651807 -0.00005694 0.00005885 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.009 In1.015 0.22614291 0.00016295 -0.00017981 -0.00000003 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.20620257 0.00046341 -0.00052194 -0.00000024 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.015 0.20778667 0.00014964 -0.00015183 -0.00000002 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.015 0.21817977 -0.00010296 0.00012892 -0.00000001 VJAIM 1 Mu1.0004 Se2.016 In2.009 In1.015 0.27780461 0.00035236 -0.00042905 -0.00000015 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.015 0.23295058 -0.00039033 0.00046357 -0.00000018 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.015 0.23453468 0.00024199 -0.00027352 -0.00000007 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.015 0.24492778 0.00006796 -0.00008958 -0.00000001 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.015 0.26140290 0.00071642 -0.00088111 -0.00000063 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.015 0.26298700 -0.00030797 0.00037224 -0.00000011 VJAIM 1 Mu1.0003 Se2.018 In2.009 In1.015 0.27338011 -0.00013187 0.00017771 -0.00000002 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.015 0.26915848 -0.00031068 0.00039337 -0.00000012 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.015 0.27074258 0.00045266 -0.00054973 -0.00000025 VJAIM 1 Mu1.0003 Se2.019 In2.009 In1.015 0.28113568 0.00004152 -0.00005534 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.015 0.27068124 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Mu1.0004 Se2.015 In2.009 In1.016 0.20597538 0.00080218 -0.00083892 -0.00000067 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.016 0.18603503 0.00020654 -0.00021425 -0.00000004 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.016 0.18761913 -0.00079094 0.00083193 -0.00000066 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.016 0.19801224 -0.00002227 0.00002451 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.009 In1.016 0.25763707 0.00138464 -0.00162951 -0.00000226 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.016 0.21278305 0.00002795 -0.00002975 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.016 0.21436715 0.00011920 -0.00015812 -0.00000002 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.016 0.22476025 0.00000154 -0.00000120 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.009 In1.016 0.28438509 -0.00089265 0.00110302 -0.00000098 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.016 0.24123537 -0.00007794 0.00008504 -0.00000001 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.016 0.24281947 0.00053910 -0.00063421 -0.00000034 VJAIM 1 Mu1.0003 Se2.018 In2.009 In1.016 0.25321257 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Mu1.0001 Se2.014 In2.009 In1.017 0.07906716 0.00006847 -0.00003728 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.017 0.08065126 0.00017833 -0.00008998 -0.00000002 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.017 0.09104437 -0.00000619 0.00000764 0.00000000 VJAIM 1 Mu1.0004 Se2.014 In2.009 In1.017 0.15066920 -0.00016917 0.00014148 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.017 0.10721542 0.00011519 -0.00007409 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.017 0.10879952 -0.00066017 0.00044747 -0.00000030 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.017 0.11919262 -0.00000401 -0.00000068 0.00000000 VJAIM 1 Mu1.0004 Se2.015 In2.009 In1.017 0.17881746 0.00011913 -0.00011620 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.017 0.15887711 -0.00004848 0.00005044 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.017 0.16046121 -0.00000440 0.00001006 0.00000000 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.017 0.17085432 -0.00000024 -0.00000900 0.00000000 VJAIM 1 Mu1.0004 Se2.016 In2.009 In1.017 0.23047916 0.00013630 -0.00015611 -0.00000002 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.017 0.18562513 0.00003464 -0.00004243 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.017 0.18720923 0.00022612 -0.00023318 -0.00000005 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.017 0.19760233 -0.00000568 0.00001327 0.00000000 VJAIM 1 Mu1.0004 Se2.017 In2.009 In1.017 0.25722717 -0.00014102 0.00016790 -0.00000002 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.017 0.21407745 -0.00011635 0.00014111 -0.00000002 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.017 0.21566155 0.00022048 -0.00026176 -0.00000006 VJAIM 1 Mu1.0003 Se2.018 In2.009 In1.017 0.22605466 -0.00000181 -0.00001077 0.00000000 VJAIM 1 Mu1.0004 Se2.018 In2.009 In1.017 0.28567949 0.00011839 -0.00013947 -0.00000002 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.017 0.22183303 -0.00023540 0.00027419 -0.00000006 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.017 0.22341713 -0.00014006 0.00017283 -0.00000002 VJAIM 1 Mu1.0003 Se2.019 In2.009 In1.017 0.23381023 0.00006176 -0.00007197 0.00000000 VJAIM 1 Mu1.0004 Se2.019 In2.009 In1.017 0.29343507 0.00033642 -0.00041347 -0.00000014 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.017 0.22335578 0.00020751 -0.00024030 -0.00000005 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.017 0.22493988 -0.00043373 0.00049199 -0.00000021 VJAIM 1 Mu1.0003 Se2.020 In2.009 In1.017 0.23533299 -0.00002537 0.00003179 0.00000000 VJAIM 1 Mu1.0004 Se2.020 In2.009 In1.017 0.29495783 -0.00012377 0.00015369 -0.00000002 VJAIM 1 Mu1.0001 Se2.021 In2.009 In1.017 0.24575427 0.00004721 -0.00004345 0.00000000 VJAIM 1 Mu1.0002 Se2.021 In2.009 In1.017 0.24733837 -0.00080482 0.00096195 -0.00000077 VJAIM 1 Mu1.0003 Se2.021 In2.009 In1.017 0.25773147 0.00001034 -0.00002687 0.00000000 VJAIM 1 Mu1.0001 Se2.022 In2.009 In1.017 0.26695395 0.00044111 -0.00054432 -0.00000024 VJAIM 1 Mu1.0002 Se2.022 In2.009 In1.017 0.26853805 -0.00106608 0.00131068 -0.00000140 VJAIM 1 Mu1.0003 Se2.022 In2.009 In1.017 0.27893116 -0.00004708 0.00006269 0.00000000 VJAIM 1 Mu1.0001 Se2.023 In2.009 In1.017 0.27550113 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Mu2.0001 Se1.024 In2.005 In1.013 0.25505217 0.00009938 -0.00012772 -0.00000001 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.013 0.27875516 0.00008601 -0.00006827 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.013 0.29236427 0.00007155 -0.00006749 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.014 0.23278311 -0.00013416 0.00015663 -0.00000002 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.014 0.25648610 -0.00004816 0.00006149 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.014 0.27009520 -0.00058733 0.00070716 -0.00000042 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.014 0.28829897 0.00013566 -0.00014371 -0.00000002 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.014 0.29836732 -0.00038140 0.00044407 -0.00000017 VJAIM 2 Mu2.0001 Se1.024 In2.005 In1.015 0.21207580 0.00011368 -0.00014394 -0.00000002 VJAIM 2 Mu2.0002 Se1.024 In2.005 In1.015 0.28069541 -0.00024724 0.00030757 -0.00000008 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.015 0.23577879 0.00012656 -0.00015818 -0.00000002 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.015 0.24938790 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Mu2.0001 Se1.024 In2.005 In1.017 0.16475035 0.00007891 -0.00007884 -0.00000001 VJAIM 2 Mu2.0002 Se1.024 In2.005 In1.017 0.23336996 -0.00013632 0.00015893 -0.00000002 VJAIM 2 Mu2.0001 Se1.025 In2.005 In1.017 0.18845334 0.00002329 -0.00002348 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.005 In1.017 0.25707295 0.00004900 -0.00009549 0.00000000 VJAIM 2 Mu2.0001 Se1.026 In2.005 In1.017 0.20206244 -0.00002996 0.00004494 0.00000000 VJAIM 2 Mu2.0002 Se1.026 In2.005 In1.017 0.27068206 -0.00016511 0.00020523 -0.00000003 VJAIM 2 Mu2.0001 Se1.027 In2.005 In1.017 0.22026621 -0.00011628 0.00012786 -0.00000001 VJAIM 2 Mu2.0002 Se1.027 In2.005 In1.017 0.28888582 0.00044336 -0.00053654 -0.00000024 VJAIM 2 Mu2.0001 Se1.028 In2.005 In1.017 0.23033456 -0.00010394 0.00012063 -0.00000001 VJAIM 2 Mu2.0002 Se1.028 In2.005 In1.017 0.29895417 0.00060076 -0.00076836 -0.00000046 VJAIM 2 Mu2.0001 Se1.029 In2.005 In1.017 0.25813487 -0.00004817 0.00006651 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.017 0.27285795 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Mu2.0002 Se1.029 In2.008 In1.016 0.25293483 -0.00005333 0.00006158 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.008 In1.016 0.19903830 -0.00045713 0.00049200 -0.00000022 VJAIM 2 Mu2.0002 Se1.030 In2.008 In1.016 0.26765791 -0.00002297 0.00003811 0.00000000 VJAIM 2 Mu2.0001 Se1.031 In2.008 In1.016 0.21208389 0.00007353 -0.00006521 0.00000000 VJAIM 2 Mu2.0002 Se1.031 In2.008 In1.016 0.28070351 0.00032385 -0.00038629 -0.00000013 VJAIM 2 Mu2.0001 Se1.032 In2.008 In1.016 0.23335916 -0.00025788 0.00031652 -0.00000008 VJAIM 2 Mu2.0001 Se1.033 In2.008 In1.016 0.24849213 -0.00043162 0.00056284 -0.00000024 VJAIM 2 Mu2.0001 Se1.034 In2.008 In1.016 0.25984407 -0.00052225 0.00063445 -0.00000033 VJAIM 2 Mu2.0001 Se1.035 In2.008 In1.016 0.26375324 0.00044713 -0.00055934 -0.00000025 VJAIM 2 Mu2.0001 Se1.036 In2.008 In1.016 0.26870074 -0.00035786 0.00044461 -0.00000016 VJAIM 2 Mu2.0001 Se1.037 In2.008 In1.016 0.28398375 0.00062107 -0.00081967 -0.00000051 VJAIM 2 Mu2.0001 Se1.038 In2.008 In1.016 0.29599954 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Mu2.0002 Se1.026 In2.009 In1.013 0.23927990 -0.00116799 0.00130149 -0.00000152 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.013 0.18886405 -0.00004446 0.00004496 0.00000000 VJAIM 2 Mu2.0002 Se1.027 In2.009 In1.013 0.25748366 0.00006070 -0.00007119 0.00000000 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.013 0.19893240 0.00064196 -0.00067859 -0.00000044 VJAIM 2 Mu2.0002 Se1.028 In2.009 In1.013 0.26755202 0.00075808 -0.00089031 -0.00000067 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.013 0.22673272 0.00003554 -0.00003786 0.00000000 VJAIM 2 Mu2.0002 Se1.029 In2.009 In1.013 0.29535233 0.00003089 -0.00003864 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.013 0.24145579 0.00014246 -0.00017511 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.013 0.25450139 -0.00073475 0.00092299 -0.00000068 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.013 0.27577666 -0.00062781 0.00077770 -0.00000049 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.013 0.29090962 0.00007623 -0.00010280 -0.00000001 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.014 0.11107913 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Mu2.0002 Se1.031 In2.009 In1.015 0.28014463 -0.00021881 0.00026560 -0.00000006 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.015 0.23280029 -0.00001721 0.00003545 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.015 0.24793325 -0.00035447 0.00044312 -0.00000016 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.015 0.25928519 -0.00059971 0.00072042 -0.00000043 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.015 0.26319436 0.00060599 -0.00075670 -0.00000046 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.015 0.26814187 -0.00050179 0.00062391 -0.00000031 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.015 0.28342487 -0.00037806 0.00047363 -0.00000018 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.015 0.29544067 -0.00050302 0.00064544 -0.00000032 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.015 0.29999052 0.00090857 -0.00114797 -0.00000104 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.016 0.07020428 0.00001971 -0.00000915 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.016 0.13882390 0.00001049 -0.00000712 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.016 0.09390728 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Mu2.0001 Se1.031 In2.009 In1.016 0.19135748 -0.00077864 0.00082764 -0.00000064 VJAIM 2 Mu2.0002 Se1.031 In2.009 In1.016 0.25997710 -0.00133481 0.00158302 -0.00000211 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.016 0.21263276 -0.00039480 0.00044744 -0.00000018 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.016 0.28125237 -0.00007258 0.00012092 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.016 0.22776572 -0.00004832 0.00004539 0.00000000 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.016 0.29638533 -0.00001754 0.00001475 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.016 0.23911766 -0.00077943 0.00091501 -0.00000071 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.016 0.24302683 -0.00021743 0.00026364 -0.00000006 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.24797433 -0.00078080 0.00092795 -0.00000072 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.26325734 -0.00058408 0.00071802 -0.00000042 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.27527313 -0.00058275 0.00072997 -0.00000043 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.27982299 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Mu2.0002 Se1.029 In2.009 In1.017 0.20505051 0.00003980 -0.00004090 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.15115397 0.00029200 -0.00025548 -0.00000007 VJAIM 2 Mu2.0002 Se1.030 In2.009 In1.017 0.21977358 0.00024687 -0.00026446 -0.00000007 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.16419957 -0.00041187 0.00039956 -0.00000016 VJAIM 2 Mu2.0002 Se1.031 In2.009 In1.017 0.23281918 -0.00065108 0.00072843 -0.00000047 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.18547484 0.00020456 -0.00019661 -0.00000004 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.017 0.25409445 0.00003189 -0.00002778 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.20060780 0.00026729 -0.00029517 -0.00000008 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.017 0.26922741 0.00002314 -0.00003354 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.21195974 -0.00019122 0.00019816 -0.00000004 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.017 0.28057936 0.00056888 -0.00067758 -0.00000039 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.21586891 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Mu2.0001 Se2.014 In1.014 In1.013 0.24347404 0.00013698 -0.00017875 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.27162230 0.00012900 -0.00017846 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23833262 0.00026192 -0.00031496 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26648088 0.00007419 -0.00008775 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.22276673 0.00054474 -0.00061050 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.29138635 0.00022036 -0.00027359 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.25091499 0.00030768 -0.00035988 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.20049767 0.00062442 -0.00067038 -0.00000042 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.26911728 0.00040707 -0.00047702 -0.00000019 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.22864593 0.00039466 -0.00044391 -0.00000018 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.29726554 -0.00043207 0.00053623 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.28030762 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Mu2.0002 Se2.014 In1.016 In1.014 0.24894975 -0.00024935 0.00029696 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.20847839 -0.00020906 0.00023184 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.27709801 0.00035759 -0.00041642 -0.00000015 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.26014009 0.00006700 -0.00008111 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.28688810 -0.00017684 0.00021593 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.15962283 -0.00043647 0.00039581 -0.00000017 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.22824244 -0.00031212 0.00034862 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.18777108 -0.00050797 0.00051620 -0.00000026 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.25639070 0.00045004 -0.00052797 -0.00000024 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.23943278 0.00008757 -0.00010480 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.26618079 -0.00012969 0.00015932 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.29463312 0.00064748 -0.00082409 -0.00000053 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.28006445 0.00012691 -0.00014961 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.25594075 0.00007870 -0.00009311 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.28408900 0.00007592 -0.00009056 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.19100717 0.00000821 -0.00000543 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.25962678 0.00002973 -0.00003256 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.21915542 -0.00001194 0.00000616 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.28777504 -0.00002415 0.00002976 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.27081712 0.00010226 -0.00011682 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.29756514 -0.00008896 0.00011868 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.17544128 0.00021664 -0.00020769 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.24406089 -0.00002958 0.00002803 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.20358954 0.00019705 -0.00021532 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.27220915 0.00003713 -0.00005514 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.25525123 -0.00004886 0.00006140 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.28199925 -0.00001518 0.00002153 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.15317222 0.00024115 -0.00021677 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.22179183 0.00007356 -0.00008079 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.18132048 0.00016388 -0.00015724 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.24994009 0.00001447 -0.00002095 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.23298217 -0.00008677 0.00009701 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.25973019 0.00014482 -0.00017964 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.28818251 -0.00033824 0.00043475 -0.00000015 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.29593808 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Mu2.0001 Se2.021 In1.017 In1.015 0.29915202 -0.00023764 0.00030212 -0.00000007 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.11229738 0.00022781 -0.00015507 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.18091699 0.00011470 -0.00011338 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.14044563 0.00033578 -0.00027926 -0.00000009 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.20906524 -0.00012172 0.00011838 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.19210733 -0.00012170 0.00012992 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.26072694 -0.00061910 0.00072779 -0.00000045 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.21885534 0.00006021 -0.00006638 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.28747496 0.00019304 -0.00024677 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.24730767 -0.00046013 0.00054999 -0.00000025 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.25506324 -0.00011154 0.00013855 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.25658600 0.00039996 -0.00048988 -0.00000020 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.27898448 0.00030471 -0.00037636 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.26717130 -0.00087671 0.00109161 -0.00000096 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.29531956 -0.00050823 0.00068157 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.25171632 0.00062431 -0.00078523 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27986458 0.00036083 -0.00048929 -0.00000018 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.20073325 0.00088786 -0.00093443 -0.00000083 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.26935287 0.00087565 -0.00101626 -0.00000089 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.22888151 0.00022205 -0.00020009 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.29750112 0.00038938 -0.00046225 -0.00000018 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.28054320 0.00042298 -0.00059363 -0.00000025 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.29351757 -0.00002179 -0.00000900 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.21717680 0.00054564 -0.00064122 -0.00000035 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.28579641 0.00073783 -0.00090379 -0.00000067 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.24532506 0.00043229 -0.00054269 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.29698675 0.00009931 -0.00003783 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.16619373 0.00057933 -0.00054564 -0.00000032 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.23481334 0.00066402 -0.00072247 -0.00000048 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.19434199 -0.00018087 0.00022082 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.26296160 -0.00022403 0.00027573 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.24600368 0.00022063 -0.00028868 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.27275170 0.00006438 -0.00009871 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.15073875 0.00010850 -0.00009350 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.21935837 0.00010204 -0.00010032 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17888701 0.00009401 -0.00006318 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.24750662 0.00019089 -0.00023378 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.23054870 0.00022392 -0.00028158 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.29916832 0.00014555 -0.00016440 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25729672 0.00023430 -0.00029028 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.28574904 -0.00000710 0.00002374 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.29350462 -0.00035772 0.00045985 -0.00000016 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.29502738 -0.00055560 0.00070340 -0.00000039 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.27279116 -0.00082697 0.00104636 -0.00000087 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.19645039 0.00023996 -0.00028613 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.26507000 -0.00045860 0.00052831 -0.00000024 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.22459865 -0.00001256 0.00002944 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.29321826 0.00016197 -0.00019255 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.27626034 0.00030823 -0.00036357 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.14546732 -0.00103398 0.00087333 -0.00000090 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.21408693 -0.00147148 0.00154671 -0.00000228 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.17361558 -0.00075238 0.00072683 -0.00000055 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.24223519 0.00068172 -0.00075913 -0.00000052 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.22527727 0.00025253 -0.00027411 -0.00000007 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.29389688 0.00145136 -0.00177737 -0.00000258 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.25202529 -0.00052448 0.00062675 -0.00000033 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.28047761 0.00139909 -0.00175248 -0.00000245 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.28823318 0.00087646 -0.00114680 -0.00000101 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.28975594 -0.00032793 0.00042308 -0.00000014 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.13001234 -0.00071748 0.00055314 -0.00000040 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.19863196 -0.00013063 0.00013244 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.15816060 -0.00010618 0.00010415 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.22678021 0.00005860 -0.00006158 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.20982230 -0.00010731 0.00011168 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.27844191 0.00024021 -0.00029194 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.23657031 -0.00047290 0.00054051 -0.00000026 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.26502263 0.00055716 -0.00068160 -0.00000038 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.27277821 0.00033192 -0.00041465 -0.00000014 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.27430097 -0.00055125 0.00068463 -0.00000038 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.29669945 0.00001302 -0.00000153 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.09547282 -0.00018331 0.00010482 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.16409243 0.00023420 -0.00020627 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.12362108 0.00024046 -0.00017997 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.19224069 -0.00010422 0.00010065 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.17528277 -0.00022114 0.00021802 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.24390238 -0.00024035 0.00027299 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.20203079 -0.00016808 0.00016762 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.27065040 0.00015515 -0.00018881 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.23048311 -0.00024636 0.00029899 -0.00000007 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.29910272 -0.00027937 0.00033799 -0.00000009 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23823868 0.00021107 -0.00023896 -0.00000005 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23976144 0.00030474 -0.00037111 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.26215993 0.00034057 -0.00041090 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.28335961 -0.00073283 0.00091543 -0.00000067 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.29190679 0.00018620 -0.00021830 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9917 1.9912 1.9903 1.9896 1.9892 1.9889 1.9878 1.9874 1 FE1 1s 0.0312 0.4139 0.0169 0.0250 0.0317 0.0785 0.0344 0.0211 0.0071 0.0504 2 FE1 1s 0.0549 0.7269 0.0252 0.0466 0.0592 0.1453 0.0631 0.0373 0.0134 0.0934 3 FE1 1s 0.0343 0.4882 0.0132 0.0588 0.0531 0.1112 0.0482 0.0459 0.0067 0.0901 4 FE1 1s 0.0162 0.0166 0.0823 -0.0089 -0.0417 0.0039 0.0102 -0.0620 0.0321 0.0616 5 FE1 1s -0.0244 0.0141 -0.0309 -0.1179 0.0440 -0.1134 -0.0099 0.1273 -0.1051 -0.1541 6 FE1 1s 0.0060 -0.0088 0.0076 0.0118 0.0333 0.0208 -0.0036 -0.0226 -0.0166 0.0645 7 FE1 2px 0.0000 -0.0004 0.0128 -0.0131 0.0583 -0.0094 -0.0381 0.0053 -0.0041 -0.0523 8 FE1 2px 0.0002 -0.0027 0.0842 -0.0862 0.3826 -0.0620 -0.2513 0.0346 -0.0267 -0.3477 9 FE1 2px 0.0001 -0.0014 0.0410 -0.0402 0.1996 -0.0357 -0.1312 0.0192 0.0005 -0.1936 10 FE1 2px -0.0004 0.0014 -0.0026 -0.0013 0.0272 -0.0146 0.0025 0.0003 -0.0017 0.0040 11 FE1 2px -0.0007 0.0012 0.0382 -0.0567 0.0999 0.0159 -0.0799 0.0042 -0.0827 0.0764 12 FE1 2pz -0.0006 0.0018 -0.0577 -0.0783 -0.0085 -0.0032 0.0010 0.0049 0.0019 0.0352 13 FE1 2pz -0.0041 0.0115 -0.3810 -0.5172 -0.0567 -0.0216 0.0068 0.0325 0.0127 0.2358 14 FE1 2pz -0.0026 0.0007 -0.2096 -0.2676 -0.0220 0.0047 0.0105 0.0212 0.0083 0.1569 15 FE1 2pz -0.0116 0.0350 -0.0409 -0.1054 -0.0366 -0.0852 -0.0343 0.0366 -0.0187 -0.2099 16 FE1 2pz 0.0003 0.0305 -0.0107 -0.0545 -0.0843 -0.0545 -0.0094 -0.0239 0.0406 -0.1573 17 FE1 3d0 0.0088 -0.0863 0.5803 -0.4045 -0.1148 0.2910 0.2162 -0.0777 0.1197 -0.0151 18 FE1 3d0 0.0050 -0.0306 0.2311 -0.1591 -0.0420 0.1179 0.0857 -0.0333 0.0456 0.0037 19 FE1 3d0 0.0197 -0.0184 0.0233 0.0373 -0.0335 0.0616 0.0347 -0.1004 0.0602 0.0777 20 FE1 3d1+ -0.0005 0.0051 -0.0305 0.0179 0.0163 -0.0116 -0.0263 0.0052 -0.0365 0.0136 21 FE1 3d1+ -0.0002 0.0016 -0.0045 -0.0025 0.0249 -0.0008 -0.0240 0.0024 -0.0364 0.0203 22 FE1 3d1+ 0.0005 -0.0064 0.0535 -0.0534 0.1243 0.0348 -0.0879 0.0132 -0.0874 0.1208 23 FE1 3d2+ 0.0002 -0.0006 0.0008 0.0015 -0.0123 -0.0013 0.0099 -0.0013 0.0238 -0.0126 24 FE1 3d2+ -0.0003 0.0002 -0.0054 0.0067 -0.0201 -0.0035 0.0140 -0.0011 0.0248 -0.0190 25 FE1 3d2+ 0.0012 -0.0036 -0.0067 0.0201 -0.0110 0.0176 -0.0216 0.0078 0.0387 0.0130 26 FE1 4f0 -0.0001 -0.0001 -0.0018 -0.0015 0.0000 -0.0004 -0.0004 -0.0001 -0.0005 0.0016 27 FE1 4f1+ 0.0000 -0.0001 -0.0003 0.0012 -0.0023 0.0003 0.0019 -0.0002 0.0007 0.0021 28 FE1 4f2+ 0.0000 0.0001 -0.0002 -0.0001 -0.0009 0.0001 0.0001 -0.0001 -0.0004 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0004 0.0004 0.0000 -0.0003 -0.0002 -0.0001 -0.0001 0.0005 30 FE2 1s 0.4215 -0.0347 -0.0273 0.0002 0.0121 0.0246 0.0155 0.0690 -0.0010 -0.0363 31 FE2 1s 0.7502 -0.0614 -0.0543 0.0005 0.0236 0.0465 0.0294 0.1315 -0.0025 -0.0745 32 FE2 1s 0.4772 -0.0421 -0.0302 0.0010 0.0164 0.0393 0.0250 0.1145 0.0002 -0.0437 33 FE2 1s 0.0327 0.0075 0.0446 -0.0242 -0.0244 -0.0859 -0.0352 -0.0485 -0.0209 0.0096 34 FE2 1s 0.0139 -0.0136 0.0020 0.1118 -0.0537 0.1048 0.0070 -0.1269 0.1104 0.1063 35 FE2 1s -0.0009 0.0119 -0.0091 -0.0223 -0.0291 -0.0254 -0.0038 0.0024 0.0113 -0.0663 36 FE2 2px 0.0000 0.0000 0.0003 -0.0012 0.0226 -0.0360 0.0736 -0.0081 -0.0404 -0.0075 37 FE2 2px 0.0002 0.0001 0.0019 -0.0076 0.1491 -0.2379 0.4868 -0.0539 -0.2686 -0.0498 38 FE2 2px 0.0000 0.0001 0.0002 -0.0029 0.0754 -0.1220 0.2477 -0.0271 -0.1242 -0.0257 39 FE2 2px -0.0002 -0.0013 0.0153 -0.0172 0.0454 -0.0186 0.0236 -0.0002 -0.0239 0.0243 40 FE2 2px 0.0007 0.0008 -0.0074 0.0062 0.0026 -0.0417 0.0914 -0.0132 -0.0489 -0.0283 41 FE2 2pz -0.0007 0.0004 0.0171 -0.0052 -0.0162 -0.0305 -0.0032 0.0828 -0.0042 0.0164 42 FE2 2pz -0.0046 0.0028 0.1113 -0.0338 -0.1064 -0.2021 -0.0212 0.5480 -0.0277 0.1096 43 FE2 2pz 0.0011 0.0001 0.0652 -0.0172 -0.0551 -0.1035 -0.0120 0.2629 -0.0135 0.0699 44 FE2 2pz -0.0292 0.0181 0.0270 -0.0552 -0.0382 -0.0644 -0.0125 0.1502 -0.0109 -0.1404 45 FE2 2pz -0.0175 0.0077 -0.0015 -0.0042 -0.0263 -0.0037 0.0050 0.0714 0.0179 -0.0596 46 FE2 3d0 0.0018 -0.0027 0.0342 -0.0159 -0.0055 0.0142 0.0099 -0.0097 0.0057 0.0060 47 FE2 3d0 0.0022 0.0009 0.0169 -0.0086 -0.0066 -0.0002 0.0009 -0.0095 0.0031 -0.0086 48 FE2 3d0 -0.0216 0.0190 0.0147 -0.0780 -0.0086 -0.0463 -0.0056 0.0555 -0.0314 -0.1169 49 FE2 3d1+ -0.0001 0.0000 0.0008 -0.0009 0.0032 0.0027 -0.0148 0.0024 0.0361 0.0047 50 FE2 3d1+ 0.0002 0.0000 0.0014 -0.0018 0.0006 0.0080 -0.0237 0.0026 0.0350 0.0057 51 FE2 3d1+ -0.0006 -0.0025 0.0213 -0.0208 0.0309 0.0416 -0.0952 0.0189 0.0161 0.0522 52 FE2 3d2+ 0.0000 -0.0004 0.0024 -0.0014 -0.0012 0.0042 -0.0080 0.0008 0.0188 0.0049 53 FE2 3d2+ -0.0002 -0.0004 0.0027 -0.0022 0.0000 0.0074 -0.0160 0.0027 0.0175 0.0064 54 FE2 3d2+ 0.0024 0.0026 -0.0219 0.0232 -0.0642 -0.0057 0.0218 -0.0160 0.0635 -0.0493 55 FE2 4f0 0.0002 -0.0001 0.0008 -0.0004 -0.0001 0.0009 0.0002 -0.0002 0.0004 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0006 0.0008 -0.0002 0.0000 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0006 0.0009 -0.0004 0.0003 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0006 -0.0002 0.0005 -0.0001 0.0002 59 H1 1s 0.0003 -0.0011 0.0170 -0.0095 0.0096 -0.0528 -0.0012 -0.0243 0.0807 0.0335 60 H1 1s 0.0009 -0.0002 0.0126 -0.0310 0.0402 -0.0106 0.0009 -0.0206 -0.0405 0.0190 61 H23 1s 0.0003 -0.0011 0.0289 -0.0134 -0.0548 -0.0449 -0.0444 -0.0493 -0.0865 0.0202 62 H23 1s 0.0028 0.0030 -0.0208 -0.0092 -0.0524 -0.0060 -0.0091 -0.0360 0.0407 -0.0554 63 O1 1s -0.0156 -0.0149 -0.0795 0.0049 -0.0794 0.2748 0.0008 0.0598 -0.2756 -0.1276 64 O1 1s 0.0178 0.0184 0.0884 -0.0106 0.1361 -0.3402 -0.0025 -0.0660 0.2825 0.1719 65 O1 2px -0.0080 -0.0077 -0.0161 -0.0096 -0.0111 0.0117 -0.0061 -0.0204 0.0359 0.0130 66 O1 2px -0.0090 -0.0087 -0.0079 -0.0033 -0.0335 0.0325 -0.0026 -0.0076 0.0404 0.0003 67 O1 2px -0.0008 -0.0018 0.0054 0.0192 -0.0631 0.0094 0.0009 0.0056 0.0838 -0.0186 68 O1 2pz -0.0082 0.0110 0.0052 0.0067 0.0205 -0.0043 -0.0500 -0.0061 0.0212 -0.0045 69 O1 2pz -0.0060 0.0085 0.0096 -0.0022 0.0251 0.0009 -0.0566 -0.0047 0.0130 0.0037 70 O1 2pz 0.0224 -0.0220 -0.0195 0.1168 -0.0509 0.0390 0.0987 -0.1157 0.0700 0.0828 71 O1 3d0 0.0001 0.0003 -0.0020 0.0006 0.0004 0.0015 0.0001 0.0008 -0.0047 -0.0017 72 O1 3d1+ 0.0006 -0.0006 -0.0003 0.0006 -0.0012 -0.0012 0.0036 -0.0004 0.0007 0.0016 73 O1 3d2+ 0.0006 0.0002 0.0049 -0.0012 0.0028 -0.0098 0.0005 -0.0025 0.0109 0.0050 74 O23 1s -0.0308 -0.0260 -0.1570 -0.0180 0.2811 0.2137 0.2157 0.1236 0.3150 -0.1056 75 O23 1s 0.0369 0.0342 0.1426 0.0521 -0.3702 -0.2611 -0.2678 -0.1389 -0.3357 0.0967 76 O23 2px 0.0079 0.0067 0.0216 0.0051 0.0298 -0.0211 0.0183 0.0206 0.0213 0.0090 77 O23 2px 0.0088 0.0077 0.0052 0.0114 0.0048 -0.0228 0.0007 0.0086 0.0231 -0.0047 78 O23 2px 0.0035 0.0024 -0.0628 0.0601 -0.1229 0.0164 -0.0080 0.0005 0.1644 -0.0864 79 O23 2py 0.0139 0.0103 0.0342 0.0191 -0.0400 0.0149 -0.0112 0.0355 0.0300 0.0035 80 O23 2py 0.0154 0.0139 0.0098 0.0169 -0.0529 -0.0068 -0.0287 0.0165 0.0208 -0.0175 81 O23 2py -0.0016 0.0018 -0.0232 -0.0084 0.0401 0.0017 -0.0143 0.0084 -0.0242 0.0013 82 O23 2pz -0.0160 0.0156 0.0351 0.0051 -0.0280 -0.0131 0.0368 -0.0360 -0.0257 -0.0159 83 O23 2pz -0.0126 0.0121 0.0268 0.0050 -0.0366 -0.0177 0.0495 -0.0323 -0.0133 -0.0310 84 O23 2pz 0.0450 -0.0586 0.0586 0.1469 0.1081 0.1999 -0.0674 -0.1896 0.0310 0.4227 85 O23 3d2- 0.0011 0.0004 0.0079 -0.0006 -0.0089 -0.0065 -0.0064 -0.0045 -0.0106 0.0037 86 O23 3d1- -0.0012 0.0012 -0.0018 0.0012 -0.0013 -0.0019 0.0036 -0.0004 0.0005 -0.0052 87 O23 3d0 0.0003 0.0006 -0.0042 0.0014 0.0022 0.0015 0.0008 0.0019 0.0045 -0.0012 88 O23 3d1+ -0.0007 0.0006 -0.0003 0.0003 0.0004 -0.0003 -0.0001 0.0001 -0.0004 -0.0018 89 O23 3d2+ -0.0006 -0.0003 -0.0041 0.0000 0.0070 0.0031 0.0042 0.0025 0.0056 -0.0020 90 N12 1s 0.0018 0.0153 0.0092 -0.0604 0.0176 -0.0287 -0.0339 -0.0146 -0.0336 -0.0372 91 N12 2px -0.0036 -0.0322 -0.0272 0.1461 -0.0426 0.0659 0.0785 0.0334 0.0820 0.0881 92 N12 2px -0.0010 -0.0312 -0.0457 0.1691 -0.1221 0.0592 0.1252 0.0122 0.1334 0.0258 93 N12 2py -0.0062 -0.0559 -0.0477 0.2549 -0.0795 0.1147 0.1398 0.0576 0.1449 0.1494 94 N12 2py -0.0006 -0.0558 -0.0340 0.2360 -0.0841 0.1203 0.1288 0.0310 0.1556 0.1477 95 N12 2pz -0.0048 -0.0471 -0.0263 0.1970 -0.0684 0.0998 0.1187 0.0447 0.1212 0.1190 96 N12 2pz -0.0080 -0.0571 -0.0421 0.2545 -0.0566 0.1106 0.1332 0.0671 0.1226 0.1667 97 N3 1s 0.0009 0.0088 -0.0185 -0.0021 -0.0514 -0.0219 0.0156 -0.0097 0.0335 -0.0663 98 N3 2px 0.0022 0.0212 -0.0427 -0.0116 -0.1386 -0.0555 0.0434 -0.0262 0.0910 -0.1807 99 N3 2px -0.0012 0.0160 -0.0574 0.0206 -0.1465 -0.0511 0.0549 -0.0054 0.1037 -0.1762 100 N3 2pz -0.0039 -0.0422 0.0984 0.0062 0.2731 0.1132 -0.0842 0.0480 -0.1811 0.3537 101 N3 2pz -0.0060 -0.0531 0.1158 0.0163 0.3386 0.1386 -0.1114 0.0673 -0.2211 0.4386 102 N45 1s 0.0132 -0.0009 -0.0024 0.0030 0.0104 -0.0107 0.0184 -0.0608 -0.0196 0.0204 103 N45 2px -0.0283 0.0022 0.0068 -0.0086 -0.0266 0.0249 -0.0437 0.1458 0.0474 -0.0531 104 N45 2px -0.0279 0.0031 0.0152 -0.0223 -0.0241 0.0488 -0.1058 0.1393 0.0620 -0.0349 105 N45 2py -0.0490 0.0039 0.0112 -0.0145 -0.0476 0.0455 -0.0819 0.2528 0.0862 -0.0917 106 N45 2py -0.0430 0.0074 0.0083 -0.0219 -0.0565 0.0281 -0.0645 0.2024 0.0823 -0.1036 107 N45 2pz 0.0397 -0.0031 -0.0098 0.0120 0.0391 -0.0386 0.0675 -0.2027 -0.0711 0.0736 108 N45 2pz 0.0441 -0.0027 -0.0089 0.0098 0.0387 -0.0339 0.0817 -0.2501 -0.0748 0.0763 109 N6 1s 0.0064 -0.0005 -0.0010 0.0019 -0.0058 0.0129 -0.0284 -0.0257 0.0211 0.0145 110 N6 2px 0.0277 -0.0024 -0.0062 0.0111 -0.0301 0.0644 -0.1387 -0.1229 0.1052 0.0715 111 N6 2px 0.0254 -0.0041 -0.0088 0.0209 -0.0404 0.0780 -0.1516 -0.1016 0.1238 0.0723 112 N6 2pz 0.0193 -0.0016 -0.0049 0.0080 -0.0223 0.0457 -0.0994 -0.0842 0.0753 0.0494 113 N6 2pz 0.0213 -0.0021 0.0015 0.0013 -0.0122 0.0568 -0.1155 -0.0996 0.0743 0.0651 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9849 1.9732 1.9725 1.9705 1.9690 1.9665 1.0166 1.0099 1 FE1 1s -0.0469 0.0076 -0.0011 0.0044 -0.0513 -0.0030 -0.0219 0.0007 -0.0017 0.0006 2 FE1 1s -0.0875 0.0084 -0.0013 0.0086 -0.1047 -0.0060 -0.0424 0.0011 -0.0039 0.0014 3 FE1 1s -0.0779 0.0355 -0.0042 0.0080 -0.0767 -0.0067 -0.0519 0.0021 -0.0036 0.0009 4 FE1 1s -0.0917 -0.0282 0.0176 -0.0285 0.0953 0.0238 0.1617 -0.0072 0.0133 0.0065 5 FE1 1s 0.2458 0.0693 -0.1409 0.0458 -0.1871 -0.0437 -0.3714 0.0308 -0.0127 -0.0492 6 FE1 1s -0.0200 -0.0428 -0.0048 0.0061 0.0006 0.0028 0.0162 0.0042 0.0032 -0.0062 7 FE1 2px -0.0645 0.0002 -0.0002 0.0073 0.0004 0.0133 -0.0018 0.0063 0.0005 -0.0003 8 FE1 2px -0.4292 0.0013 -0.0013 0.0500 0.0024 0.0917 -0.0123 0.0433 0.0040 -0.0020 9 FE1 2px -0.2415 0.0013 0.0023 0.0175 0.0005 0.0441 -0.0066 0.0167 -0.0029 0.0042 10 FE1 2px 0.0082 -0.0019 -0.0285 0.0015 0.0043 -0.0571 0.0141 -0.0722 -0.0247 -0.0137 11 FE1 2px 0.1271 -0.0017 0.0575 0.0216 0.0003 -0.0049 0.0023 0.0107 0.0213 -0.0148 12 FE1 2pz -0.0318 0.0137 -0.0009 -0.0011 0.0162 0.0007 0.0033 0.0000 -0.0004 0.0002 13 FE1 2pz -0.2129 0.0921 -0.0058 -0.0072 0.1115 0.0045 0.0226 -0.0001 -0.0028 0.0014 14 FE1 2pz -0.1398 0.0544 -0.0041 -0.0041 0.0598 0.0035 0.0223 -0.0001 -0.0002 -0.0002 15 FE1 2pz 0.1920 0.0401 -0.0013 0.0174 -0.0469 -0.0219 -0.1516 0.0027 -0.0024 0.0003 16 FE1 2pz 0.0583 -0.0082 0.0311 -0.0117 0.0234 0.0001 0.0264 -0.0105 -0.0028 0.0177 17 FE1 3d0 -0.0911 0.0180 -0.0103 -0.0073 -0.0530 -0.0197 0.0448 -0.0223 -0.0246 0.0058 18 FE1 3d0 -0.0402 -0.0024 -0.0048 -0.0030 -0.0201 -0.0059 0.0247 -0.0083 -0.0049 -0.0014 19 FE1 3d0 -0.1533 -0.1215 0.0291 -0.0182 0.0170 0.0141 0.1381 -0.0124 -0.0046 0.0157 20 FE1 3d1+ 0.0249 -0.0014 0.0031 0.0323 0.0059 0.0491 -0.0113 0.0163 -0.6106 0.1232 21 FE1 3d1+ 0.0315 -0.0015 0.0035 0.0230 0.0028 0.0247 -0.0053 0.0186 -0.1946 0.0367 22 FE1 3d1+ 0.1270 0.0133 0.0785 0.0027 -0.0025 0.0319 -0.0188 0.0525 0.0656 -0.0251 23 FE1 3d2+ -0.0154 -0.0002 -0.0013 0.0173 0.0003 -0.0462 0.0066 -0.0228 -0.1119 -0.6151 24 FE1 3d2+ -0.0217 -0.0005 -0.0055 0.0164 0.0003 -0.0277 0.0050 -0.0170 -0.0398 -0.1859 25 FE1 3d2+ -0.0238 0.0120 0.0906 -0.0336 -0.0012 -0.0139 -0.0083 -0.0032 -0.0044 0.0402 26 FE1 4f0 0.0000 0.0006 0.0000 0.0000 0.0006 0.0002 0.0014 0.0001 0.0002 -0.0001 27 FE1 4f1+ 0.0025 0.0000 0.0000 -0.0010 -0.0001 -0.0013 0.0002 0.0007 0.0001 0.0003 28 FE1 4f2+ -0.0002 -0.0001 0.0000 -0.0011 -0.0001 0.0020 -0.0003 0.0003 0.0002 -0.0004 29 FE1 4f3+ -0.0003 0.0004 0.0000 -0.0001 0.0008 0.0002 0.0013 0.0000 0.0000 -0.0001 30 FE2 1s 0.0285 0.0672 -0.0026 0.0022 -0.0316 0.0079 0.0608 0.0008 0.0005 0.0000 31 FE2 1s 0.0588 0.1292 -0.0058 0.0047 -0.0672 0.0169 0.1288 0.0017 0.0008 -0.0001 32 FE2 1s 0.0339 0.1254 -0.0014 0.0031 -0.0427 0.0124 0.0996 0.0013 0.0023 0.0001 33 FE2 1s 0.0184 -0.0285 -0.0209 0.0021 0.0624 -0.0436 -0.3604 -0.0018 -0.0123 -0.0029 34 FE2 1s -0.2192 -0.0708 0.1440 -0.0381 0.1431 0.0485 0.4349 -0.0310 0.0091 0.0497 35 FE2 1s 0.0323 0.0077 0.0071 -0.0078 0.0019 -0.0022 -0.0212 -0.0035 -0.0007 0.0051 36 FE2 2px -0.0102 0.0025 0.0593 0.0083 0.0005 0.0008 0.0000 -0.0170 -0.0006 -0.0009 37 FE2 2px -0.0680 0.0167 0.3995 0.0571 0.0035 0.0058 0.0001 -0.1182 -0.0046 -0.0066 38 FE2 2px -0.0351 0.0091 0.2145 0.0180 0.0012 0.0047 0.0007 -0.0406 0.0035 0.0065 39 FE2 2px 0.0319 0.0001 -0.0720 -0.0424 -0.0052 0.0286 -0.0140 0.1320 0.0251 -0.0061 40 FE2 2px -0.0310 -0.0145 -0.2339 0.0254 0.0021 -0.0230 0.0057 -0.0130 -0.0230 -0.0356 41 FE2 2pz -0.0102 -0.0614 0.0028 0.0007 -0.0126 0.0020 0.0145 0.0002 -0.0001 0.0000 42 FE2 2pz -0.0683 -0.4131 0.0187 0.0047 -0.0872 0.0142 0.1007 0.0014 -0.0004 0.0003 43 FE2 2pz -0.0460 -0.2318 0.0100 0.0013 -0.0335 0.0073 0.0509 0.0005 0.0012 -0.0011 44 FE2 2pz 0.1289 0.2606 -0.0037 0.0140 0.0307 -0.0282 -0.1993 0.0009 -0.0059 0.0056 45 FE2 2pz 0.0230 0.1312 0.0211 -0.0166 0.0207 0.0052 0.0265 -0.0077 0.0027 0.0094 46 FE2 3d0 -0.0095 -0.0015 -0.0007 -0.0023 0.0405 0.0059 0.0528 -0.0006 -0.1830 0.1386 47 FE2 3d0 0.0039 -0.0044 0.0024 -0.0029 0.0247 0.0027 0.0181 -0.0006 -0.0442 0.0343 48 FE2 3d0 0.1300 0.0830 -0.0463 0.0438 -0.0098 -0.0152 -0.0398 0.0084 -0.0042 -0.0190 49 FE2 3d1+ 0.0065 0.0030 0.0672 -0.0606 -0.0039 -0.0159 0.0016 0.0961 -0.5440 -0.3402 50 FE2 3d1+ 0.0080 0.0030 0.0808 -0.0421 -0.0028 -0.0028 0.0001 0.0564 -0.1202 -0.0676 51 FE2 3d1+ 0.0611 0.0226 0.2033 -0.0469 -0.0060 0.0261 -0.0226 0.0558 0.0603 0.0398 52 FE2 3d2+ 0.0054 0.0018 0.0419 0.0403 0.0033 -0.0071 0.0030 0.0982 0.2970 -0.5320 53 FE2 3d2+ 0.0083 0.0040 0.0523 0.0285 0.0020 -0.0026 0.0005 0.0596 0.0743 -0.1134 54 FE2 3d2+ -0.0595 -0.0196 0.0291 -0.0079 0.0020 0.0014 0.0148 0.0496 -0.0123 0.0485 55 FE2 4f0 -0.0001 -0.0007 0.0008 -0.0001 0.0003 0.0003 0.0022 0.0001 0.0002 0.0000 56 FE2 4f1+ -0.0001 -0.0003 -0.0008 -0.0007 0.0000 -0.0017 0.0003 0.0001 0.0005 0.0004 57 FE2 4f2+ 0.0000 -0.0006 -0.0009 0.0014 0.0001 -0.0011 0.0003 0.0022 -0.0003 0.0009 58 FE2 4f3+ -0.0001 0.0005 0.0000 0.0000 -0.0001 -0.0003 -0.0021 0.0000 0.0000 0.0000 59 H1 1s 0.0081 0.0208 0.0019 0.0605 -0.1224 0.1643 0.0170 -0.0837 0.0008 -0.0197 60 H1 1s 0.0480 -0.0286 -0.0640 0.0332 -0.0510 0.0637 0.0171 -0.0383 0.0065 -0.0409 61 H23 1s -0.0432 0.0423 -0.0035 -0.0372 -0.2500 -0.1521 0.0954 0.0847 -0.0074 0.0249 62 H23 1s -0.0202 -0.0461 0.0631 -0.0224 -0.1065 -0.0581 0.0440 0.0390 -0.0083 0.0412 63 O1 1s -0.0218 -0.0893 0.0192 -0.0119 -0.0001 0.0491 -0.0026 -0.0314 0.0060 -0.0487 64 O1 1s 0.0590 0.1014 -0.0731 0.0486 0.0121 -0.1054 0.0089 0.0483 -0.0169 0.0726 65 O1 2px 0.0115 0.0035 0.0085 0.1267 -0.2558 0.3499 0.0376 -0.1828 -0.0017 -0.0556 66 O1 2px -0.0152 0.0176 0.0388 0.1007 -0.2036 0.2949 0.0304 -0.1536 0.0035 -0.0581 67 O1 2px -0.0583 0.0311 0.0868 0.0085 -0.0155 0.0566 -0.0108 -0.0270 0.0045 0.0041 68 O1 2pz 0.0116 0.0159 0.0177 -0.0189 0.1003 -0.1842 0.3318 -0.3997 -0.0247 -0.0284 69 O1 2pz 0.0247 0.0128 0.0370 -0.0232 0.0830 -0.1500 0.2623 -0.3229 -0.0242 -0.0181 70 O1 2pz -0.2534 -0.1364 -0.1046 -0.0129 0.0650 -0.0262 0.2067 -0.0681 -0.0415 0.0077 71 O1 3d0 0.0000 -0.0013 -0.0009 -0.0019 0.0050 -0.0075 -0.0030 0.0072 -0.0002 0.0004 72 O1 3d1+ -0.0030 -0.0012 -0.0031 -0.0005 0.0012 -0.0026 -0.0012 0.0010 -0.0024 -0.0002 73 O1 3d2+ 0.0009 0.0034 -0.0012 0.0050 -0.0072 0.0099 0.0007 -0.0048 0.0000 -0.0021 74 O23 1s 0.1602 -0.1850 -0.0097 0.0088 0.0035 -0.0479 0.0154 0.0299 -0.0090 0.0509 75 O23 1s -0.2132 0.2118 0.0615 -0.0419 0.0135 0.1028 -0.0291 -0.0442 0.0233 -0.0791 76 O23 2px 0.0153 -0.0025 -0.0145 -0.6271 0.2149 0.3630 -0.1347 -0.1936 0.0281 -0.0961 77 O23 2px 0.0037 -0.0131 0.0211 -0.5210 0.1697 0.3111 -0.1100 -0.1628 0.0259 -0.0892 78 O23 2px -0.1009 -0.0145 0.2053 -0.1460 0.0029 0.0789 -0.0269 -0.0152 -0.0015 0.0609 79 O23 2py 0.0103 -0.0052 0.0184 0.4522 0.4797 0.1638 -0.1594 -0.1024 -0.0039 -0.0198 80 O23 2py 0.0149 -0.0226 0.0374 0.3704 0.3807 0.1377 -0.1386 -0.0824 0.0072 -0.0281 81 O23 2py 0.0575 -0.0269 -0.0113 0.0812 0.0294 0.0244 -0.0080 -0.0179 0.0153 -0.0358 82 O23 2pz 0.0095 0.0293 -0.0192 -0.0099 0.2002 0.3064 0.5745 0.3990 0.0450 0.0100 83 O23 2pz -0.0045 0.0221 -0.0400 -0.0068 0.1683 0.2493 0.4590 0.3214 0.0393 0.0035 84 O23 2pz -0.2577 -0.2238 0.2407 -0.0386 0.1293 0.0988 0.3653 0.0405 0.0526 0.0300 85 O23 3d2- -0.0059 0.0062 0.0006 -0.0018 -0.0124 -0.0095 0.0046 0.0050 -0.0002 0.0030 86 O23 3d1- 0.0023 0.0015 -0.0032 -0.0025 -0.0024 -0.0012 0.0030 0.0005 -0.0031 -0.0006 87 O23 3d0 0.0025 -0.0025 0.0010 0.0014 0.0099 0.0059 -0.0089 -0.0072 0.0006 -0.0007 88 O23 3d1+ 0.0020 0.0014 -0.0008 0.0038 -0.0008 -0.0020 0.0026 0.0017 0.0000 0.0009 89 O23 3d2+ 0.0032 -0.0036 -0.0007 0.0024 0.0077 0.0023 -0.0023 -0.0012 0.0010 0.0003 90 N12 1s 0.0938 -0.0258 0.0052 0.0062 -0.0071 0.0011 -0.0123 0.0045 0.0045 -0.0037 91 N12 2px -0.2283 0.0595 -0.0100 -0.0139 0.0191 -0.0054 0.0312 -0.0140 -0.0192 0.0094 92 N12 2px -0.3062 0.0374 -0.0343 -0.0160 0.0237 0.0075 0.0490 -0.0164 -0.0402 0.0334 93 N12 2py -0.4012 0.1034 -0.0179 -0.0268 0.0328 -0.0023 0.0534 -0.0165 -0.0206 0.0267 94 N12 2py -0.3958 0.0712 0.0129 -0.0326 0.0381 -0.0076 0.0715 -0.0215 -0.0373 0.0456 95 N12 2pz -0.3276 0.0834 -0.0145 -0.0185 0.0226 -0.0039 0.0416 -0.0139 -0.0215 0.0178 96 N12 2pz -0.3820 0.1167 -0.0334 -0.0224 0.0472 -0.0035 0.0629 -0.0230 -0.0393 0.0312 97 N3 1s -0.0143 -0.0131 -0.0025 -0.0066 -0.0040 -0.0035 -0.0051 -0.0052 -0.0055 0.0052 98 N3 2px -0.0382 -0.0346 -0.0056 -0.0181 -0.0121 -0.0092 -0.0134 -0.0140 -0.0106 0.0148 99 N3 2px -0.0719 -0.0076 -0.0078 -0.0189 -0.0144 -0.0101 -0.0261 -0.0144 -0.0323 0.0333 100 N3 2pz 0.0847 0.0656 0.0111 0.0343 0.0220 0.0182 0.0279 0.0267 0.0358 -0.0369 101 N3 2pz 0.1052 0.0910 0.0278 0.0437 0.0346 0.0256 0.0350 0.0427 0.0649 -0.0619 102 N45 1s -0.0218 -0.0849 -0.0650 0.0078 0.0040 -0.0007 0.0159 -0.0086 -0.0049 -0.0095 103 N45 2px 0.0551 0.2106 0.1606 -0.0156 -0.0080 0.0031 -0.0414 0.0265 0.0178 0.0263 104 N45 2px 0.0838 0.1940 0.2890 -0.0291 -0.0094 0.0049 -0.0488 0.0078 0.0351 0.0464 105 N45 2py 0.0955 0.3644 0.2919 -0.0331 -0.0143 0.0007 -0.0713 0.0317 0.0225 0.0498 106 N45 2py 0.0845 0.2877 0.2415 -0.0150 -0.0101 0.0021 -0.0632 0.0490 0.0216 0.0565 107 N45 2pz -0.0768 -0.2927 -0.2406 0.0225 0.0102 -0.0009 0.0502 -0.0279 -0.0204 -0.0413 108 N45 2pz -0.0935 -0.3575 -0.2775 0.0615 0.0217 -0.0073 0.1443 -0.0333 -0.0357 -0.0606 109 N6 1s -0.0058 -0.0374 0.0714 -0.0083 0.0011 0.0037 0.0070 0.0087 0.0061 0.0090 110 N6 2px -0.0321 -0.1846 0.3608 -0.0397 0.0042 0.0177 0.0370 0.0404 0.0327 0.0539 111 N6 2px -0.0396 -0.1517 0.4133 -0.0452 0.0033 0.0232 0.0401 0.0442 0.0458 0.0809 112 N6 2pz -0.0219 -0.1270 0.2583 -0.0245 0.0025 0.0102 0.0219 0.0274 0.0252 0.0379 113 N6 2pz -0.0125 -0.1487 0.2872 -0.0314 0.0044 0.0222 0.0534 0.0362 0.0370 0.0518 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0029 0.9955 0.9889 0.0252 0.0218 0.0212 0.0191 0.0181 0.0173 0.0129 1 FE1 1s -0.0024 0.0002 -0.0007 -0.0178 -0.1136 -0.0131 0.0021 0.0020 -0.0382 0.0556 2 FE1 1s -0.0042 0.0000 -0.0024 -0.0469 -0.3015 -0.0353 0.0047 0.0042 -0.0911 0.1732 3 FE1 1s -0.0107 0.0023 0.0020 -0.0223 -0.0953 -0.0095 0.0051 0.0053 -0.0745 -0.0359 4 FE1 1s 0.0375 -0.0055 -0.0136 0.1546 0.6739 0.1127 -0.0273 -0.0168 0.3831 -0.2383 5 FE1 1s 0.0217 -0.0116 0.0385 -1.0116 -0.9651 -0.1828 0.0101 -0.0663 -0.4189 -0.2352 6 FE1 1s 0.0062 0.0027 0.0047 -0.0113 -0.0317 -0.0106 -0.0017 -0.0094 -0.0043 -0.0081 7 FE1 2px 0.0003 0.0007 0.0013 0.0004 0.0006 -0.0083 -0.0070 -0.0175 -0.0019 -0.0010 8 FE1 2px 0.0020 0.0053 0.0097 0.0031 0.0052 -0.0670 -0.0582 -0.1438 -0.0163 -0.0093 9 FE1 2px 0.0009 -0.0017 -0.0021 -0.0023 -0.0010 0.0226 0.0032 0.0330 0.0067 0.0052 10 FE1 2px -0.0064 -0.0349 -0.0078 0.0087 0.0040 0.0144 0.1721 0.3852 0.0374 0.0198 11 FE1 2px -0.0027 0.0285 0.0182 0.0123 0.0059 -0.0573 -0.0097 -0.0069 -0.0067 -0.0050 12 FE1 2pz -0.0002 -0.0001 -0.0003 -0.0048 0.0135 0.0010 0.0001 -0.0003 0.0051 -0.0076 13 FE1 2pz -0.0016 -0.0009 -0.0019 -0.0380 0.1109 0.0083 0.0006 -0.0027 0.0427 -0.0651 14 FE1 2pz 0.0015 -0.0007 -0.0005 0.0165 0.0016 0.0012 -0.0011 0.0001 -0.0010 0.0329 15 FE1 2pz -0.0437 0.0099 0.0191 -0.0882 -0.2148 -0.0534 0.0142 0.0125 -0.1767 0.0146 16 FE1 2pz -0.0181 -0.0019 -0.0098 0.1795 0.1707 0.0309 0.0016 0.0194 0.0849 0.0910 17 FE1 3d0 0.0701 -0.0279 -0.0543 0.1603 -0.0555 0.0195 0.0274 0.0371 -0.4213 -0.3997 18 FE1 3d0 0.0347 -0.0094 -0.0189 -0.1263 0.0557 -0.0172 -0.0376 -0.0478 0.5689 0.6354 19 FE1 3d0 0.0145 -0.0108 -0.0246 0.1810 0.1275 0.0417 -0.0065 0.0153 0.2144 0.1552 20 FE1 3d1+ 0.0018 -0.1253 -0.6107 -0.0068 0.0013 0.0642 -0.0425 0.0220 0.0256 0.0279 21 FE1 3d1+ 0.0013 -0.0333 -0.1913 0.0095 -0.0026 -0.0288 0.0619 -0.0080 -0.0338 -0.0465 22 FE1 3d1+ 0.0037 0.0811 0.0386 -0.0256 -0.0063 0.0119 -0.0989 -0.1920 -0.0178 -0.0093 23 FE1 3d2+ -0.0041 0.6150 -0.1126 -0.0023 -0.0061 0.0805 -0.0190 -0.0330 -0.0069 -0.0075 24 FE1 3d2+ -0.0014 0.1795 -0.0362 0.0024 0.0050 -0.0607 -0.0043 0.0105 0.0089 0.0150 25 FE1 3d2+ 0.0007 0.0061 -0.0373 -0.0189 -0.0021 0.0310 0.0315 0.0524 -0.0079 -0.0290 26 FE1 4f0 0.0005 0.0000 0.0000 0.0073 -0.0072 -0.0002 -0.0004 -0.0002 -0.0023 0.0053 27 FE1 4f1+ 0.0000 0.0000 0.0001 -0.0005 -0.0001 0.0026 -0.0018 -0.0058 -0.0005 -0.0002 28 FE1 4f2+ 0.0000 0.0003 0.0002 -0.0001 -0.0003 0.0049 -0.0006 0.0011 0.0002 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 0.0019 0.0004 0.0002 -0.0001 -0.0001 0.0008 -0.0019 30 FE2 1s 0.0019 0.0000 -0.0005 0.1399 -0.0165 0.0075 -0.0020 0.0000 -0.0030 0.0727 31 FE2 1s 0.0036 0.0000 -0.0007 0.3760 -0.0428 0.0213 -0.0052 0.0007 -0.0130 0.2031 32 FE2 1s 0.0075 0.0000 -0.0025 0.1256 -0.0158 0.0032 -0.0029 -0.0035 0.0233 0.0625 33 FE2 1s -0.0534 0.0056 0.0213 -1.3157 0.0452 -0.0849 0.0251 0.0132 -0.1516 -0.8448 34 FE2 1s -0.0204 0.0075 -0.0431 1.3168 0.8832 0.1766 -0.0087 0.0666 0.4085 0.5164 35 FE2 1s -0.0047 -0.0004 -0.0033 -0.0001 0.0224 0.0147 0.0005 0.0093 -0.0072 -0.0102 36 FE2 2px 0.0000 -0.0016 0.0012 0.0008 0.0017 -0.0171 0.0049 0.0208 0.0015 -0.0004 37 FE2 2px -0.0003 -0.0117 0.0090 0.0063 0.0135 -0.1374 0.0392 0.1698 0.0122 -0.0032 38 FE2 2px 0.0001 0.0042 -0.0034 -0.0002 -0.0032 0.0379 -0.0163 -0.0437 -0.0031 0.0020 39 FE2 2px 0.0046 0.0432 -0.0004 -0.0294 -0.0413 0.3393 -0.0919 -0.5249 -0.0384 0.0079 40 FE2 2px -0.0059 -0.0457 0.0187 0.0044 0.0045 -0.0429 0.0203 0.0087 0.0050 0.0052 41 FE2 2pz -0.0004 0.0001 0.0002 0.0095 -0.0119 -0.0001 0.0006 0.0012 -0.0145 -0.0123 42 FE2 2pz -0.0031 0.0006 0.0012 0.0776 -0.0958 -0.0008 0.0047 0.0097 -0.1168 -0.1014 43 FE2 2pz 0.0058 -0.0007 -0.0011 0.0154 0.0242 0.0022 -0.0037 -0.0052 0.0613 0.0799 44 FE2 2pz -0.0505 0.0096 0.0156 -0.3775 0.1738 -0.0424 0.0089 -0.0076 0.0741 -0.0461 45 FE2 2pz -0.0078 0.0030 -0.0072 0.1743 0.1697 0.0537 -0.0028 0.0239 0.0377 0.0323 46 FE2 3d0 -0.8467 0.1314 0.1774 -0.0293 -0.1038 -0.0058 0.0066 0.0087 -0.1265 -0.0436 47 FE2 3d0 -0.2036 0.0322 0.0413 0.0117 0.0744 0.0075 -0.0040 -0.0050 0.0871 -0.0031 48 FE2 3d0 -0.0035 -0.0111 0.0237 -0.0939 0.0521 -0.0965 0.0060 -0.0265 0.0802 0.0122 49 FE2 3d1+ 0.1235 -0.3352 0.5410 0.0055 0.0070 -0.0727 0.0181 -0.0108 -0.0019 -0.0018 50 FE2 3d1+ 0.0294 -0.0621 0.1163 -0.0040 -0.0058 0.0601 -0.0241 0.0143 0.0021 0.0026 51 FE2 3d1+ 0.0002 0.0862 -0.0255 -0.0392 -0.0291 0.1841 -0.0447 -0.1666 -0.0188 -0.0103 52 FE2 3d2+ -0.2948 -0.5340 -0.2920 -0.0065 -0.0086 0.0755 0.0118 0.1021 0.0093 0.0015 53 FE2 3d2+ -0.0660 -0.1082 -0.0671 0.0048 0.0075 -0.0764 -0.0103 -0.0931 -0.0094 -0.0026 54 FE2 3d2+ 0.0121 0.0165 -0.0246 0.0244 0.0100 -0.0001 -0.0127 -0.1782 -0.0057 0.0100 55 FE2 4f0 0.0009 0.0000 -0.0003 0.0003 0.0048 0.0005 -0.0005 -0.0006 0.0066 0.0067 56 FE2 4f1+ -0.0001 0.0000 -0.0004 0.0002 -0.0001 0.0010 0.0013 0.0046 0.0006 0.0007 57 FE2 4f2+ 0.0004 0.0008 0.0002 0.0004 0.0005 -0.0049 0.0003 -0.0022 -0.0003 -0.0001 58 FE2 4f3+ -0.0003 0.0000 0.0000 -0.0012 -0.0026 -0.0003 0.0001 0.0001 -0.0008 -0.0020 59 H1 1s -0.0080 -0.0051 0.0252 0.0062 -0.0594 -0.0355 -0.3287 0.0887 0.2074 -0.1273 60 H1 1s -0.0045 -0.0077 0.0355 0.1012 -0.1370 -0.0866 -0.3962 0.1136 0.1494 -0.0719 61 H23 1s -0.0167 0.0089 -0.0216 0.0204 -0.1299 0.0105 0.2919 -0.1306 0.4532 -0.2559 62 H23 1s 0.0015 0.0074 -0.0345 0.1786 -0.3161 0.0531 0.3636 -0.1452 0.3364 -0.1431 63 O1 1s -0.0065 -0.0067 0.0378 -0.1289 0.1166 0.1111 -0.2167 0.0458 0.2032 -0.3234 64 O1 1s 0.0137 -0.0006 -0.0505 0.0590 0.0006 -0.0715 0.1598 0.0050 -0.0953 -0.0688 65 O1 2px -0.0177 -0.0154 0.0560 -0.2283 0.3673 0.2444 0.6285 -0.1797 -0.1782 0.1650 66 O1 2px -0.0197 -0.0102 0.0604 -0.0228 -0.0240 -0.0538 -0.1259 0.0229 0.0743 -0.0570 67 O1 2px -0.0002 0.0040 0.0031 -0.0772 0.0325 -0.0182 -0.0151 0.0107 0.0616 -0.0193 68 O1 2pz 0.0249 -0.1105 -0.0197 -0.3651 -0.2704 0.0575 -0.2170 -0.6404 -0.1059 0.0446 69 O1 2pz 0.0200 -0.0985 -0.0223 0.0945 0.1195 -0.0052 0.1273 0.3510 0.0585 -0.0441 70 O1 2pz 0.0112 -0.0627 -0.0263 0.3776 0.2743 0.0441 0.0896 0.1506 0.1492 0.0941 71 O1 3d0 0.0002 0.0013 -0.0020 0.0055 -0.0121 -0.0038 0.0250 -0.0181 -0.0435 -0.0236 72 O1 3d1+ 0.0003 -0.0033 -0.0009 -0.0095 -0.0002 0.0010 0.0049 0.0068 0.0062 0.0060 73 O1 3d2+ -0.0007 -0.0006 0.0025 -0.0149 0.0154 -0.0033 -0.0440 0.0078 0.0567 -0.0138 74 O23 1s -0.0049 0.0071 -0.0363 -0.2386 0.2598 -0.0921 0.1954 -0.0790 0.4270 -0.6836 75 O23 1s 0.0111 -0.0009 0.0478 0.0923 -0.0152 0.0760 -0.1372 0.0170 -0.2011 -0.1270 76 O23 2px -0.0215 -0.0033 -0.0752 0.2831 -0.3099 -0.8844 0.4538 -0.3557 0.1978 -0.1499 77 O23 2px -0.0142 0.0048 -0.0672 -0.0043 -0.0203 0.5539 -0.1847 0.1899 -0.0628 0.0558 78 O23 2px 0.0128 0.0245 -0.0616 0.0194 -0.0771 0.3037 -0.0822 0.0567 -0.0618 0.0119 79 O23 2py 0.0483 -0.0234 0.0986 0.3517 -0.7493 0.6973 0.4079 -0.0404 0.4058 -0.2496 80 O23 2py 0.0491 -0.0181 0.0983 0.0448 0.0771 -0.3580 -0.0252 -0.0723 -0.1516 0.1034 81 O23 2py 0.0059 -0.0007 0.0392 0.1187 -0.0518 -0.1581 0.0312 -0.0135 -0.1024 0.0496 82 O23 2pz 0.0970 0.0932 -0.0091 -0.7188 -0.5134 -0.2009 0.2352 0.6368 -0.0425 0.1168 83 O23 2pz 0.0801 0.0853 -0.0036 0.1931 0.2391 0.0777 -0.1377 -0.3458 0.0339 -0.0842 84 O23 2pz 0.0198 0.0665 -0.0306 0.7062 0.5480 0.1424 -0.1051 -0.0966 0.2347 0.1252 85 O23 3d2- -0.0008 0.0005 -0.0009 -0.0261 0.0254 0.0110 0.0377 -0.0196 0.1029 -0.0256 86 O23 3d1- -0.0009 -0.0019 -0.0010 0.0158 -0.0024 0.0128 0.0015 0.0001 -0.0104 -0.0125 87 O23 3d0 0.0006 -0.0014 0.0021 0.0086 -0.0253 0.0027 -0.0182 0.0273 -0.0848 -0.0452 88 O23 3d1+ -0.0005 -0.0026 0.0006 0.0119 0.0019 -0.0121 0.0085 0.0150 -0.0044 -0.0055 89 O23 3d2+ 0.0011 -0.0010 0.0028 0.0137 -0.0155 0.0195 -0.0074 0.0056 -0.0575 0.0191 90 N12 1s -0.0022 0.0065 0.0063 -0.0127 -0.0328 -0.0143 -0.0005 -0.0128 -0.0155 0.0242 91 N12 2px 0.0049 -0.0160 -0.0234 0.0302 0.0761 0.0262 0.0124 0.0433 0.0274 -0.0618 92 N12 2px 0.0043 -0.0556 -0.0373 0.0524 0.0732 0.0191 0.0044 0.0216 0.0462 0.0087 93 N12 2py 0.0089 -0.0357 -0.0289 0.0517 0.1313 0.0557 0.0043 0.0443 0.0475 -0.1044 94 N12 2py 0.0084 -0.0401 -0.0579 0.0670 0.1168 0.0428 0.0372 0.0533 0.0718 0.0009 95 N12 2pz 0.0085 -0.0253 -0.0282 0.0287 0.1012 0.0329 0.0028 0.0313 0.0831 -0.0312 96 N12 2pz 0.0115 -0.0495 -0.0410 0.0605 0.1312 0.0435 0.0364 0.0658 0.0170 -0.0643 97 N3 1s -0.0018 -0.0069 -0.0062 -0.0072 -0.0179 0.0093 0.0019 0.0151 -0.0032 0.0184 98 N3 2px -0.0040 -0.0187 -0.0130 -0.0193 -0.0410 0.0219 0.0025 0.0347 0.0104 0.0607 99 N3 2px -0.0033 -0.0381 -0.0356 -0.0383 -0.0508 0.0106 0.0276 0.0371 -0.0267 -0.0085 100 N3 2pz 0.0093 0.0440 0.0398 0.0321 0.0887 -0.0407 -0.0173 -0.0756 0.0243 -0.0760 101 N3 2pz 0.0112 0.0796 0.0644 0.0387 0.0898 -0.0388 -0.0510 -0.0968 -0.0090 -0.0445 102 N45 1s 0.0028 -0.0111 0.0052 0.0521 0.0147 -0.0138 0.0050 0.0129 0.0183 0.0617 103 N45 2px -0.0063 0.0313 -0.0170 -0.1168 -0.0257 0.0268 -0.0149 -0.0550 -0.0354 -0.1224 104 N45 2px -0.0031 0.0647 -0.0209 -0.1045 -0.0246 0.0340 0.0010 0.0384 -0.0098 -0.0429 105 N45 2py -0.0074 0.0547 -0.0247 -0.2032 -0.0453 0.0511 -0.0138 -0.0399 -0.0568 -0.2127 106 N45 2py -0.0054 0.0559 -0.0292 -0.1475 -0.0237 0.0008 -0.0092 -0.1068 -0.0229 -0.0657 107 N45 2pz 0.0132 -0.0448 0.0212 0.1500 0.0285 -0.0300 0.0110 0.0411 0.0389 0.1713 108 N45 2pz 0.0050 -0.0737 0.0358 0.2808 0.1153 -0.1209 0.0192 0.0477 0.1072 0.1357 109 N6 1s 0.0024 0.0108 -0.0066 0.0243 0.0044 0.0200 -0.0077 -0.0162 0.0071 0.0309 110 N6 2px 0.0117 0.0607 -0.0352 0.1093 0.0142 0.0859 -0.0302 -0.0718 0.0250 0.1223 111 N6 2px 0.0160 0.0871 -0.0520 0.0950 0.0125 0.0676 -0.0139 -0.0693 0.0079 0.0432 112 N6 2pz 0.0104 0.0415 -0.0265 0.0698 0.0071 0.0478 -0.0176 -0.0475 0.0133 0.0859 113 N6 2pz 0.0099 0.0636 -0.0302 0.1106 0.0343 0.0760 -0.0191 -0.0665 0.0398 0.0608 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0082 0.0068 0.0063 0.0059 0.0056 0.0055 0.0048 0.0041 1 FE1 1s -0.0468 0.0560 0.0926 -0.0003 -0.0021 0.0022 -0.1412 0.0119 -0.0006 0.0842 2 FE1 1s -0.1482 0.1763 0.2891 0.0000 -0.0089 0.0076 -0.4825 0.0417 0.0005 0.3304 3 FE1 1s 0.0197 -0.0194 -0.0212 -0.0028 0.0092 -0.0029 0.1354 -0.0164 -0.0103 -0.2373 4 FE1 1s 0.4832 -0.6335 -0.7870 -0.0357 0.0089 -0.0076 1.5010 -0.1277 0.0508 -0.4257 5 FE1 1s 0.0031 0.0414 1.5601 0.1255 -0.4686 0.0621 1.9438 0.0636 0.0587 1.2097 6 FE1 1s 0.0495 -0.0550 0.0814 0.0039 -0.0240 0.0085 0.2126 -0.0071 0.0058 0.0816 7 FE1 2px -0.0270 -0.0209 -0.0002 0.0063 -0.0367 -0.0305 -0.0021 0.0022 0.0454 -0.0045 8 FE1 2px -0.2390 -0.1858 -0.0027 0.0568 -0.3438 -0.2858 -0.0203 0.0240 0.4410 -0.0464 9 FE1 2px 0.1417 0.1072 -0.0022 -0.0467 0.2660 0.2406 0.0181 -0.0148 -0.4208 0.0463 10 FE1 2px 0.2719 0.2075 0.0303 0.0246 0.6733 0.3768 0.0233 0.0633 -0.5459 0.1269 11 FE1 2px 0.0407 0.0264 0.0131 0.1027 -0.0450 0.1911 0.0003 0.0937 -0.1194 -0.0525 12 FE1 2pz -0.0240 0.0302 0.0461 -0.0004 -0.0050 0.0032 0.0380 -0.0006 0.0001 0.0308 13 FE1 2pz -0.2118 0.2666 0.4129 -0.0036 -0.0468 0.0306 0.3591 -0.0057 0.0021 0.3230 14 FE1 2pz 0.1466 -0.1870 -0.3060 0.0042 0.0370 -0.0261 -0.3177 0.0063 0.0035 -0.2763 15 FE1 2pz 0.1261 -0.1168 -0.4984 -0.0079 0.1511 -0.0500 -1.2339 0.0456 -0.0771 -0.7005 16 FE1 2pz -0.1200 0.1447 -0.3610 -0.0100 0.0980 -0.0129 -0.5667 -0.0027 -0.0179 -0.3273 17 FE1 3d0 -0.0938 0.1461 -0.0110 0.0201 -0.0013 0.0177 -0.0447 0.0071 -0.0133 -0.2266 18 FE1 3d0 0.1903 -0.2893 -0.0054 -0.0300 -0.0091 -0.0317 0.1471 -0.0190 0.0421 0.6677 19 FE1 3d0 -0.0194 -0.0074 0.0587 -0.0729 0.1089 -0.0273 0.2604 -0.0790 -0.0347 0.1291 20 FE1 3d1+ 0.0992 0.0359 0.0033 0.3830 -0.2607 0.2639 -0.0205 -0.0344 0.1509 -0.0161 21 FE1 3d1+ -0.1458 -0.0444 -0.0086 -0.6829 0.5460 -0.5760 0.0354 -0.0414 -0.2828 0.0483 22 FE1 3d1+ -0.0231 -0.0639 -0.0555 -0.0468 -0.3439 -0.0123 0.0062 0.0569 0.1109 -0.0689 23 FE1 3d2+ -0.1428 -0.1028 0.0180 0.1934 0.3229 0.0106 -0.0002 -0.3271 0.0800 -0.0039 24 FE1 3d2+ 0.1921 0.1316 -0.0250 -0.2657 -0.6137 0.0611 -0.0006 0.6744 -0.1471 -0.0051 25 FE1 3d2+ 0.0550 0.0295 -0.0259 -0.1203 -0.0444 0.0404 0.0206 0.0927 -0.0456 -0.0529 26 FE1 4f0 0.0165 -0.0224 -0.0313 0.0018 0.0015 -0.0005 -0.0124 -0.0008 0.0083 0.0879 27 FE1 4f1+ -0.0012 0.0030 0.0044 0.0132 -0.0064 -0.0225 0.0022 -0.0035 -0.0240 0.0063 28 FE1 4f2+ -0.0038 -0.0045 -0.0013 -0.0029 0.0023 -0.0006 0.0006 0.0124 0.0032 -0.0025 29 FE1 4f3+ 0.0025 -0.0033 -0.0002 -0.0004 0.0002 0.0002 -0.0058 0.0005 0.0009 0.0155 30 FE2 1s -0.0494 0.0600 -0.0497 0.0045 -0.0068 0.0005 0.1285 -0.0027 0.0009 0.0378 31 FE2 1s -0.1649 0.2019 -0.1518 0.0153 -0.0225 0.0016 0.4443 -0.0085 0.0019 0.1302 32 FE2 1s 0.0493 -0.0653 -0.0099 -0.0041 0.0047 -0.0001 -0.1347 -0.0014 0.0051 -0.0279 33 FE2 1s 0.5002 -0.5982 0.5351 -0.0315 0.0508 -0.0082 -1.3955 0.0610 -0.0158 -0.5669 34 FE2 1s -0.4415 0.5135 -1.5112 -0.0889 0.4338 -0.0593 -1.9400 -0.0234 -0.0664 -0.7394 35 FE2 1s 0.0028 -0.0135 -0.0889 -0.0084 0.0220 -0.0065 -0.2100 0.0042 -0.0035 -0.0996 36 FE2 2px -0.0242 -0.0208 0.0004 0.0236 0.0140 0.0155 0.0030 0.0412 -0.0236 0.0021 37 FE2 2px -0.2099 -0.1810 0.0037 0.2125 0.1284 0.1422 0.0281 0.3841 -0.2201 0.0197 38 FE2 2px 0.1283 0.1112 -0.0016 -0.1613 -0.0962 -0.1193 -0.0243 -0.3338 0.2201 -0.0198 39 FE2 2px 0.3188 0.2882 -0.0377 -0.3849 -0.4190 -0.2608 -0.0400 -0.5316 0.3170 -0.0300 40 FE2 2px 0.0858 0.0617 0.0176 0.0440 -0.0110 -0.2303 -0.0055 -0.0858 0.1322 -0.0063 41 FE2 2pz 0.0256 -0.0330 0.0296 -0.0026 -0.0030 0.0009 0.0334 -0.0031 0.0017 0.0223 42 FE2 2pz 0.2209 -0.2848 0.2588 -0.0232 -0.0278 0.0079 0.3064 -0.0282 0.0162 0.2181 43 FE2 2pz -0.1356 0.1737 -0.1803 0.0178 0.0201 -0.0073 -0.2595 0.0251 -0.0124 -0.1941 44 FE2 2pz -0.3747 0.5222 -0.4719 0.0403 0.1052 -0.0093 -1.2356 0.0681 -0.0613 -0.5569 45 FE2 2pz -0.0185 0.0011 -0.3876 -0.0277 0.1054 -0.0211 -0.5742 0.0084 -0.0156 -0.2507 46 FE2 3d0 -0.0220 0.0391 -0.2495 0.0242 -0.0020 0.0063 -0.0123 0.0030 0.0229 0.2843 47 FE2 3d0 0.0149 -0.0339 0.3900 -0.0440 0.0080 -0.0085 -0.0249 -0.0042 -0.0516 -0.6935 48 FE2 3d0 -0.0138 0.0881 0.1578 0.0773 0.0077 -0.0127 -0.4531 0.0629 -0.0253 -0.1495 49 FE2 3d1+ -0.0785 -0.0521 -0.0213 -0.2532 -0.0334 0.3488 -0.0145 -0.1475 0.1396 0.0024 50 FE2 3d1+ 0.1343 0.0894 0.0415 0.4981 0.0936 -0.7585 0.0338 0.3560 -0.2080 -0.0124 51 FE2 3d1+ 0.0315 0.0091 -0.0333 -0.0650 -0.2839 -0.0531 0.0058 -0.1058 -0.0242 -0.0546 52 FE2 3d2+ -0.1069 -0.0815 -0.0142 -0.0586 -0.2145 0.0019 -0.0211 -0.2156 -0.2774 -0.0018 53 FE2 3d2+ 0.1651 0.1220 0.0268 0.1444 0.3898 -0.0929 0.0462 0.4685 0.5974 -0.0046 54 FE2 3d2+ 0.0907 0.0931 0.0214 -0.1104 0.1321 0.0575 -0.0221 -0.0374 0.0920 0.0390 55 FE2 4f0 0.0028 -0.0046 0.0071 -0.0009 -0.0004 -0.0006 0.0198 -0.0004 0.0022 0.0389 56 FE2 4f1+ 0.0055 0.0047 0.0000 0.0119 -0.0051 -0.0007 -0.0013 -0.0190 0.0120 0.0006 57 FE2 4f2+ 0.0070 0.0057 0.0005 0.0003 0.0035 -0.0073 -0.0002 -0.0107 0.0034 0.0007 58 FE2 4f3+ -0.0008 0.0012 -0.0063 0.0008 0.0000 0.0001 0.0000 0.0000 -0.0005 -0.0146 59 H1 1s 0.0388 0.1125 0.0308 0.0551 -0.0005 -0.0483 -0.0229 -0.0953 -0.0494 -0.1069 60 H1 1s 0.0390 0.0839 -0.0033 0.0279 -0.0216 -0.0195 -0.0168 -0.0660 -0.0043 0.0506 61 H23 1s -0.1459 0.0366 0.0506 -0.0614 0.0113 0.0520 -0.0374 0.0969 0.0301 -0.2337 62 H23 1s -0.1189 0.0295 -0.0180 -0.0217 0.0201 0.0149 -0.0087 0.0685 0.0031 0.1346 63 O1 1s 0.4001 0.5441 -0.0901 0.0586 0.0354 -0.0243 0.0110 0.0419 0.0309 0.2907 64 O1 1s 0.0796 0.1349 -0.0824 -0.0306 0.0637 -0.0169 0.0000 -0.0142 0.0416 0.2818 65 O1 2px 0.1396 0.1565 0.0234 0.1546 -0.0547 -0.0356 0.0054 0.0186 -0.0150 -0.0129 66 O1 2px -0.0609 -0.1616 -0.0011 -0.0149 -0.0173 0.0429 0.0236 0.2036 0.0833 0.0402 67 O1 2px -0.1278 -0.1911 -0.0030 -0.0434 0.0272 0.0315 -0.0056 0.0753 0.0170 -0.0634 68 O1 2pz -0.0970 0.0113 -0.1308 0.0679 0.1490 0.0116 0.1685 0.1207 -0.2103 -0.1464 69 O1 2pz 0.1014 -0.0028 0.1671 -0.0921 -0.0644 -0.2834 -0.3523 -0.1923 0.3908 0.2307 70 O1 2pz 0.0635 0.0640 -0.1026 -0.1647 0.0692 -0.4142 -0.4288 -0.3368 0.4581 0.0495 71 O1 3d0 0.0677 0.0134 -0.0541 -0.1135 0.0312 0.0554 0.0046 0.1170 0.0984 0.0765 72 O1 3d1+ 0.0165 0.0134 -0.0069 -0.0292 0.0290 -0.2736 -0.3010 -0.0848 0.2824 0.0139 73 O1 3d2+ 0.0324 0.0581 0.0379 0.0812 -0.0235 -0.0500 -0.0168 -0.0397 -0.0359 -0.2166 74 O23 1s -0.6909 -0.1157 -0.2442 -0.0042 -0.0322 0.0601 0.0132 -0.0294 0.0087 0.4869 75 O23 1s -0.1471 -0.0059 -0.1721 0.0676 -0.0366 0.0415 -0.0093 0.0124 -0.0142 0.4769 76 O23 2px 0.3567 0.2243 -0.0064 0.1464 -0.0218 -0.0308 -0.0145 -0.2609 -0.1409 0.0275 77 O23 2px -0.4032 -0.2273 -0.0116 -0.1959 -0.0298 0.0502 0.0008 0.5966 0.2904 -0.0824 78 O23 2px -0.3691 -0.1845 -0.0541 -0.2518 0.0372 0.0821 0.0453 0.3258 0.1547 0.1435 79 O23 2py 0.0635 -0.0694 -0.0178 0.0974 -0.0498 -0.0216 -0.0129 0.1698 0.0698 0.0318 80 O23 2py -0.0200 0.1754 0.0055 0.0981 -0.0026 0.0259 -0.0211 -0.1027 -0.0901 -0.1069 81 O23 2py -0.1011 0.0819 -0.0324 0.0999 -0.0588 -0.0027 0.0247 -0.0682 -0.0520 0.1661 82 O23 2pz -0.0311 0.1654 -0.2830 -0.0369 -0.1493 -0.0143 0.2982 -0.1398 0.1917 -0.3187 83 O23 2pz 0.0325 -0.1864 0.3451 0.0393 0.1006 0.2788 -0.6807 0.2304 -0.3785 0.5237 84 O23 2pz -0.0531 -0.1652 -0.2656 -0.0016 0.2209 0.3823 -0.7637 0.2674 -0.4633 -0.0056 85 O23 3d2- -0.0295 0.0350 0.0605 0.0091 0.0237 0.0208 -0.0314 -0.1398 -0.1269 -0.3951 86 O23 3d1- 0.0046 0.0208 0.0123 -0.0922 -0.1426 -0.3442 0.5194 -0.1153 0.1053 -0.0826 87 O23 3d0 -0.0004 -0.0886 -0.1004 0.1345 -0.0371 -0.0448 -0.0067 -0.1205 -0.0733 0.1625 88 O23 3d1+ 0.0091 0.0123 0.0188 0.1029 0.2251 0.0803 0.3086 -0.0675 0.3902 -0.0609 89 O23 3d2+ 0.1091 0.0504 -0.0262 0.2029 -0.0375 -0.0580 -0.0015 -0.3155 -0.2309 0.2094 90 N12 1s -0.0753 0.0587 0.1054 0.0065 -0.0320 -0.0273 -0.0116 -0.0113 0.0087 0.0322 91 N12 2px 0.1428 -0.0882 -0.1985 -0.0609 0.0870 0.0193 0.0342 0.0299 -0.0431 -0.0682 92 N12 2px -0.0751 -0.0881 -0.0310 -0.0240 0.2127 -0.1296 -0.0385 -0.1111 -0.0736 -0.0171 93 N12 2py 0.2142 -0.1831 -0.3406 -0.0152 0.1607 0.0749 0.0546 -0.0109 -0.0318 -0.1201 94 N12 2py 0.0416 -0.0326 -0.0826 -0.1617 0.2097 -0.1633 -0.0532 -0.1432 -0.0732 -0.0873 95 N12 2pz 0.2070 -0.1756 -0.2969 -0.0454 0.1199 0.0421 0.0517 0.0152 -0.0437 -0.0574 96 N12 2pz 0.0316 -0.0624 -0.0719 -0.0537 0.2193 -0.1233 -0.0963 -0.1119 -0.0619 0.0387 97 N3 1s -0.0071 0.0398 0.0450 -0.0083 0.0268 0.0381 -0.0006 0.0180 0.0019 -0.0173 98 N3 2px 0.0015 0.0562 0.0768 -0.0044 0.0597 0.0846 -0.0072 0.0280 0.0149 -0.0238 99 N3 2px -0.0411 0.0081 0.0487 -0.0703 0.1292 -0.1210 0.0192 -0.1034 -0.0614 0.1777 100 N3 2pz 0.0345 -0.1566 -0.1900 0.0688 -0.1961 -0.1174 0.0148 -0.0342 0.0269 0.0488 101 N3 2pz 0.0665 -0.0270 -0.0500 0.0836 -0.2881 0.2094 -0.0566 0.2106 0.1332 -0.2245 102 N45 1s -0.0840 0.0752 -0.0661 0.0410 0.0186 0.0007 -0.0035 0.0351 -0.0217 -0.0305 103 N45 2px 0.1548 -0.1214 0.1165 -0.1028 -0.0338 0.0485 -0.0043 -0.0788 0.0605 0.0528 104 N45 2px -0.0609 -0.1181 0.0512 -0.0157 -0.1362 0.0602 -0.0021 -0.0605 -0.0652 -0.0572 105 N45 2py 0.2437 -0.2322 0.2032 -0.1531 -0.0916 0.0212 -0.0083 -0.1543 0.0360 0.0917 106 N45 2py 0.0850 -0.0451 0.1293 -0.1064 0.0026 0.1588 -0.0203 -0.0753 -0.0500 -0.0548 107 N45 2pz -0.2174 0.2005 -0.2069 0.1319 0.0593 -0.0387 0.0113 0.1228 -0.0539 -0.0346 108 N45 2pz -0.0047 0.0824 0.0490 0.1134 0.1360 -0.1071 -0.1596 0.1153 0.0546 0.0381 109 N6 1s -0.0211 0.0573 -0.0345 -0.0342 -0.0178 -0.0024 -0.0064 -0.0316 0.0189 -0.0198 110 N6 2px -0.0768 0.1942 -0.1243 -0.1606 -0.0927 0.0328 -0.0196 -0.1605 0.0513 -0.0705 111 N6 2px -0.0730 0.0225 -0.0891 -0.1210 -0.0457 0.1808 -0.0132 -0.1155 -0.0815 0.0774 112 N6 2pz -0.0591 0.1497 -0.1102 -0.1114 -0.0569 0.0329 -0.0100 -0.1157 0.0545 -0.0297 113 N6 2pz -0.0389 0.0179 -0.0109 -0.0693 -0.1017 0.1039 -0.0786 -0.0964 -0.0661 0.0146 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s 0.0010 -0.0075 0.0946 0.0099 -0.0716 0.0046 -0.0142 0.0029 -0.0152 0.1495 2 FE1 1s 0.0062 -0.0324 0.3586 0.0352 -0.2514 0.0175 -0.0567 0.0111 -0.0668 0.5998 3 FE1 1s -0.0123 0.0344 -0.1985 -0.0096 0.0493 -0.0084 0.0483 -0.0060 0.0775 -0.4120 4 FE1 1s 0.0324 -0.0596 -1.2238 -0.2074 1.2692 -0.0977 -0.1860 -0.0232 -0.5962 -0.2643 5 FE1 1s 0.2531 -0.4169 0.1095 0.5907 -1.3989 0.4604 1.7441 0.0257 0.1604 1.2572 6 FE1 1s 0.0243 -0.0434 -0.0414 0.0177 0.0432 0.0198 0.0799 -0.0081 0.0435 0.0945 7 FE1 2px 0.0290 0.0105 -0.0001 -0.0155 -0.0031 0.0001 0.0012 -0.0311 0.0005 -0.0018 8 FE1 2px 0.2906 0.1031 -0.0006 -0.1547 -0.0307 -0.0064 0.0126 -0.3392 0.0042 -0.0219 9 FE1 2px -0.3216 -0.1194 0.0001 0.1818 0.0411 -0.0024 -0.0151 0.4152 -0.0070 0.0240 10 FE1 2px 0.0035 0.5860 -0.1068 0.1874 0.0511 -0.1595 -0.0051 -0.4164 0.0043 0.0104 11 FE1 2px 0.1090 -0.1948 0.0571 -0.0582 -0.0544 0.0038 0.0092 -0.0222 0.0001 0.0063 12 FE1 2pz 0.0032 -0.0124 -0.0325 0.0032 -0.0381 0.0004 -0.0114 0.0014 -0.0092 -0.0381 13 FE1 2pz 0.0331 -0.1275 -0.3254 0.0350 -0.4019 0.0051 -0.1141 0.0157 -0.0905 -0.4077 14 FE1 2pz -0.0275 0.1253 0.3660 -0.0379 0.4755 -0.0026 0.1653 -0.0191 0.1392 0.5077 15 FE1 2pz -0.0502 0.0665 0.1123 -0.0860 0.4980 -0.0466 -0.4567 -0.0219 -0.3510 -0.4713 16 FE1 2pz -0.0711 0.1239 -0.0086 -0.0981 -0.0566 -0.1022 -0.4998 0.0140 -0.0057 -0.3347 17 FE1 3d0 -0.0136 0.0188 0.0465 -0.0008 -0.0186 -0.0009 0.0098 0.0030 0.0326 -0.0134 18 FE1 3d0 0.0444 -0.0650 -0.1931 0.0062 0.0649 0.0047 0.0119 -0.0072 -0.0330 0.0240 19 FE1 3d0 -0.1081 0.1975 0.0425 -0.0321 -0.1908 -0.0675 0.1017 -0.0216 0.4003 0.0903 20 FE1 3d1+ 0.0181 0.0658 -0.0058 0.0440 0.0066 -0.0174 -0.0029 0.1033 0.0045 -0.0011 21 FE1 3d1+ -0.1191 -0.0427 -0.0114 -0.1636 0.0139 0.0951 -0.0015 -0.2218 -0.0147 -0.0075 22 FE1 3d1+ -0.0910 -0.2650 0.0170 -0.0419 0.0601 -0.0839 0.0141 0.4037 -0.0355 -0.0337 23 FE1 3d2+ 0.0575 0.0009 0.0053 0.0385 0.0073 0.0193 -0.0084 0.1861 0.0045 -0.0043 24 FE1 3d2+ -0.0751 -0.0610 0.0041 -0.0499 -0.0360 -0.0741 0.0226 -0.4464 -0.0057 0.0161 25 FE1 3d2+ 0.0958 -0.0880 0.0076 -0.0049 0.1062 -0.0126 -0.0020 0.3457 -0.0357 -0.0234 26 FE1 4f0 0.0162 -0.0240 -0.0444 -0.0077 0.1100 0.0003 0.1053 -0.0187 0.4224 0.6704 27 FE1 4f1+ -0.0570 -0.0148 -0.0012 -0.0407 -0.0218 0.0441 -0.0032 -0.0476 -0.0230 -0.0546 28 FE1 4f2+ 0.0297 0.0049 0.0014 0.0155 -0.0038 -0.0345 0.0041 -0.0625 0.0006 0.0099 29 FE1 4f3+ 0.0040 -0.0105 -0.0301 -0.0033 0.0107 -0.0007 -0.0103 -0.0041 0.0071 0.0995 30 FE2 1s -0.0001 0.0060 0.0812 -0.0069 0.0190 -0.0082 -0.1128 -0.0024 0.0237 -0.0276 31 FE2 1s -0.0022 0.0258 0.3233 -0.0240 0.0719 -0.0301 -0.4311 -0.0083 0.0700 -0.1204 32 FE2 1s 0.0071 -0.0256 -0.2336 0.0039 -0.0329 0.0104 0.2310 0.0003 0.0617 0.1255 33 FE2 1s 0.0215 -0.1017 -0.9821 0.1203 -0.1886 0.1259 0.9761 0.0689 -1.4296 -0.0079 34 FE2 1s -0.2727 0.4759 0.9054 -0.5544 0.9617 -0.4707 -2.1427 -0.0367 0.5660 -1.3053 35 FE2 1s -0.0224 0.0408 0.0406 -0.0235 0.0089 -0.0179 -0.0244 0.0085 -0.0684 -0.0852 36 FE2 2px 0.0195 0.0195 -0.0025 0.0106 0.0022 0.0129 -0.0005 0.0102 -0.0002 -0.0008 37 FE2 2px 0.1895 0.1899 -0.0249 0.1126 0.0220 0.1259 -0.0053 0.1114 -0.0019 -0.0087 38 FE2 2px -0.2174 -0.2045 0.0268 -0.1278 -0.0258 -0.1617 0.0071 -0.1281 0.0024 0.0114 39 FE2 2px 0.2828 -0.0796 0.0335 -0.3553 -0.0763 -0.3725 0.0684 0.3284 -0.0173 0.0011 40 FE2 2px 0.0325 0.0243 -0.0016 0.3038 0.0202 0.1694 -0.0423 -0.1026 0.0129 -0.0047 41 FE2 2pz 0.0013 -0.0019 0.0049 0.0014 0.0111 0.0034 0.0481 0.0009 -0.0100 -0.0125 42 FE2 2pz 0.0136 -0.0202 0.0357 0.0148 0.1092 0.0353 0.5084 0.0095 -0.1051 -0.1378 43 FE2 2pz -0.0091 0.0104 -0.0885 -0.0153 -0.1282 -0.0391 -0.5781 -0.0119 0.1417 0.1769 44 FE2 2pz -0.0392 0.0605 0.3310 -0.0709 0.1040 -0.0633 -0.6208 0.0038 -0.0712 -0.7026 45 FE2 2pz -0.0690 0.1247 0.2538 -0.1086 0.3204 -0.0760 -0.1779 0.0000 -0.1287 -0.2710 46 FE2 3d0 0.0363 -0.0747 -0.2085 0.0025 0.0464 0.0062 0.1354 -0.0069 0.2180 -0.1394 47 FE2 3d0 -0.0874 0.1737 0.4709 -0.0112 -0.1195 -0.0186 -0.3209 0.0196 -0.5526 0.2859 48 FE2 3d0 0.0595 -0.0873 0.1232 0.1131 0.0388 0.0830 -0.0906 -0.0215 0.1844 -0.3342 49 FE2 3d1+ -0.0722 0.0398 -0.0036 -0.0454 -0.0058 0.0135 0.0009 0.0356 -0.0006 -0.0011 50 FE2 3d1+ 0.2115 -0.0951 0.0108 0.3017 0.0252 -0.0248 -0.0145 -0.0909 0.0080 0.0032 51 FE2 3d1+ 0.2771 -0.0506 0.0238 -0.1884 -0.0036 0.0080 0.0380 0.2789 -0.0417 -0.0070 52 FE2 3d2+ 0.0781 -0.0486 0.0067 -0.0359 -0.0001 -0.0199 0.0001 -0.0755 0.0000 -0.0003 53 FE2 3d2+ -0.1330 0.0992 -0.0130 0.2028 0.0091 0.0552 -0.0068 0.1732 0.0008 0.0013 54 FE2 3d2+ 0.0145 0.0504 -0.0035 0.0069 -0.0199 -0.0569 -0.0324 -0.1743 0.0449 -0.0085 55 FE2 4f0 0.0032 -0.0047 -0.0211 0.0002 0.0105 0.0008 0.0385 -0.0007 0.0430 -0.0200 56 FE2 4f1+ -0.0428 -0.0080 -0.0009 -0.0209 -0.0002 0.0274 -0.0015 -0.0103 0.0008 -0.0018 57 FE2 4f2+ -0.0330 -0.0165 0.0008 -0.0375 -0.0003 0.0196 -0.0013 -0.0198 0.0004 0.0000 58 FE2 4f3+ -0.0002 -0.0006 -0.0197 -0.0012 -0.0118 -0.0018 -0.0373 0.0012 -0.0493 0.0290 59 H1 1s -0.2138 -0.0747 -0.0667 -0.0436 0.0102 0.0168 0.0857 -0.0344 0.1008 -0.0309 60 H1 1s -0.1144 -0.0783 0.1106 -0.0081 0.0404 0.0512 -0.0244 -0.0336 0.0189 0.0469 61 H23 1s 0.2069 0.0778 -0.1329 0.0381 0.0084 -0.0127 0.1605 0.0300 0.2061 -0.0636 62 H23 1s 0.1200 0.0773 0.2011 0.0146 0.0530 -0.0412 -0.0077 0.0208 0.0562 0.1387 63 O1 1s 0.1931 0.2843 0.1241 -0.3782 0.0947 0.3046 -0.0884 0.0790 -0.1388 0.2327 64 O1 1s 0.0233 0.1885 0.0411 -0.4347 0.0589 0.4027 -0.1633 0.1267 -0.1277 0.3138 65 O1 2px -0.1555 -0.0138 0.0037 -0.0941 0.0117 0.0941 0.0108 -0.0154 0.0544 0.0451 66 O1 2px 0.4526 0.1055 0.0385 0.2944 -0.0207 -0.2280 -0.0362 0.0419 -0.1939 -0.1067 67 O1 2px 0.0004 0.1129 -0.3186 -0.0706 -0.0997 -0.0772 -0.0414 0.0814 -0.0672 -0.0374 68 O1 2pz -0.0157 -0.0041 0.0622 -0.0275 -0.0054 -0.0077 -0.0571 -0.0462 -0.0434 -0.0376 69 O1 2pz 0.0491 -0.0345 -0.0911 0.0666 -0.0220 0.0293 0.1289 0.1775 0.0591 0.0604 70 O1 2pz -0.0929 0.1262 0.0138 -0.1172 0.0885 -0.1186 -0.3023 -0.1670 0.1621 -0.1144 71 O1 3d0 0.1602 0.0120 -0.2693 0.2593 -0.0683 -0.5482 -0.2409 0.1351 -0.2468 0.1897 72 O1 3d1+ 0.0572 -0.1193 0.0225 -0.0903 -0.0834 -0.0570 0.0128 0.0763 -0.0598 -0.1523 73 O1 3d2+ -0.4566 -0.2068 -0.2892 0.1164 -0.0549 -0.2793 0.0313 -0.0316 0.1564 0.0225 74 O23 1s -0.1331 -0.3757 0.3634 0.3572 0.1994 -0.2986 -0.1410 -0.0986 -0.2791 0.5030 75 O23 1s 0.0313 -0.2842 0.1916 0.4135 0.1074 -0.4125 -0.2649 -0.1592 -0.2558 0.6804 76 O23 2px 0.0291 -0.0275 -0.0101 -0.1027 0.0079 0.1284 -0.0108 0.0317 -0.0576 -0.0477 77 O23 2px -0.0383 0.0207 -0.0253 0.2325 -0.0107 -0.2506 0.0364 -0.0583 0.2058 0.1208 78 O23 2px -0.1810 0.1285 0.2433 -0.2188 0.1235 -0.0071 0.0826 0.2386 0.0689 0.0418 79 O23 2py -0.1894 -0.0108 -0.0291 -0.0444 -0.0076 0.0365 -0.0263 -0.0282 -0.0969 -0.0934 80 O23 2py 0.5395 0.1006 -0.0290 0.1881 -0.0205 -0.1256 0.0894 0.0548 0.3603 0.2424 81 O23 2py 0.1194 0.0561 0.4968 0.0217 0.1260 -0.0551 0.1402 -0.0509 0.1037 0.1021 82 O23 2pz -0.0304 0.1040 0.1173 0.0208 -0.0016 -0.0062 -0.1283 0.0500 -0.0826 -0.0895 83 O23 2pz 0.0091 -0.1045 -0.1923 -0.0387 -0.0769 0.0003 0.2890 -0.1814 0.1183 0.1628 84 O23 2pz -0.0917 0.1420 0.0202 -0.2807 0.4184 -0.2108 -0.5812 0.1465 0.2001 -0.2740 85 O23 3d2- 0.6165 0.1694 -0.5010 0.0227 -0.1636 -0.0106 0.0325 -0.1788 0.2605 0.0354 86 O23 3d1- 0.0700 -0.0789 0.0203 0.0144 0.0784 -0.0053 -0.0174 0.6035 0.1197 0.2898 87 O23 3d0 -0.1044 -0.1549 -0.5412 -0.2656 -0.1826 0.5078 -0.5355 -0.1317 -0.4835 0.3984 88 O23 3d1+ -0.0190 -0.0449 0.0325 -0.2248 -0.0379 -0.1264 0.0373 -0.9401 0.0156 0.1603 89 O23 3d2+ 0.1791 -0.0788 0.3240 0.2856 0.0778 -0.5332 0.0329 -0.3609 -0.1904 -0.0259 90 N12 1s -0.0264 0.0952 -0.0648 -0.0170 0.1935 -0.0137 -0.0174 -0.0073 -0.0233 -0.0086 91 N12 2px 0.0440 -0.1555 0.1039 0.0168 -0.2800 0.0290 0.0245 -0.0235 0.0277 -0.0058 92 N12 2px -0.1402 0.3458 -0.2183 -0.0764 0.5821 -0.0149 -0.1070 -0.1946 -0.0886 -0.0968 93 N12 2py 0.0827 -0.2564 0.1775 0.0393 -0.4751 0.0530 0.0383 0.0466 0.0493 -0.0110 94 N12 2py -0.1693 0.4634 -0.3633 -0.1083 1.0687 -0.1706 -0.1705 0.0679 -0.1781 -0.1856 95 N12 2pz 0.0657 -0.2294 0.1328 0.0272 -0.4080 0.0430 0.0299 0.0087 0.0313 -0.0092 96 N12 2pz -0.0882 0.3608 -0.2937 -0.0921 1.0086 -0.0541 -0.1950 -0.1586 -0.2880 -0.1497 97 N3 1s 0.0484 -0.1395 0.0034 -0.0171 0.0716 0.0049 -0.0035 0.0008 -0.0091 -0.0022 98 N3 2px 0.1067 -0.2614 0.0012 -0.0282 0.1211 0.0169 -0.0087 0.0092 -0.0187 -0.0033 99 N3 2px -0.1341 0.3967 0.0118 0.0794 -0.2663 -0.0287 0.0547 0.0368 0.0350 0.0694 100 N3 2pz -0.1788 0.4940 -0.0137 0.0631 -0.2306 -0.0379 0.0120 -0.0027 0.0200 -0.0123 101 N3 2pz 0.3212 -0.8761 0.0158 -0.1244 0.5920 0.0481 -0.0917 0.1353 -0.1771 -0.0875 102 N45 1s 0.0063 0.0058 -0.0200 -0.1160 -0.0294 -0.0531 0.1524 0.0349 -0.1216 0.0388 103 N45 2px -0.0119 -0.0087 0.0234 0.1706 0.0418 0.0925 -0.1977 -0.0434 0.1696 -0.0619 104 N45 2px 0.0257 -0.0420 -0.1197 -0.3816 -0.0908 -0.1056 0.5140 0.1813 -0.3553 0.1385 105 N45 2py -0.0020 -0.0264 0.0444 0.2743 0.0719 0.1435 -0.3501 -0.0948 0.2985 -0.1082 106 N45 2py -0.0066 0.0007 -0.2132 -0.4672 -0.1505 -0.2882 0.8167 0.0986 -0.5482 0.2270 107 N45 2pz 0.0189 0.0063 -0.0639 -0.2144 -0.0518 -0.1105 0.3234 0.0660 -0.2082 0.0574 108 N45 2pz -0.0240 -0.0152 0.1444 0.5292 0.1532 0.2282 -0.8533 -0.2374 0.6944 -0.3668 109 N6 1s -0.0092 -0.0016 -0.0128 0.1333 0.0083 0.0733 0.0547 -0.0254 -0.0541 0.0164 110 N6 2px -0.0191 -0.0077 -0.0316 0.3740 0.0242 0.2271 0.1388 -0.0784 -0.1544 0.0531 111 N6 2px -0.0223 0.0346 0.1364 -0.8013 -0.0464 -0.4958 -0.3765 0.1381 0.3096 -0.1203 112 N6 2pz -0.0211 -0.0061 -0.0383 0.2640 0.0177 0.1608 0.1262 -0.0511 -0.0973 0.0242 113 N6 2pz 0.0539 -0.0245 0.0885 -0.5703 -0.0154 -0.3018 -0.3068 0.1774 0.2935 -0.1694 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0021 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s -0.0027 0.0183 0.1798 -0.0715 -0.0083 -0.0647 0.3747 -0.0067 0.0209 -0.0262 2 FE1 1s -0.0119 0.0757 0.7681 -0.3045 -0.0347 -0.2648 1.6276 -0.0290 0.0922 -0.1118 3 FE1 1s 0.0126 -0.0575 -0.6826 0.2660 0.0284 0.1732 -1.4857 0.0265 -0.0894 0.0898 4 FE1 1s -0.0237 -0.0312 0.1214 -0.0273 0.0060 0.5025 0.2880 -0.0064 0.0108 0.1960 5 FE1 1s 0.0757 -0.1100 1.2385 -0.3568 -0.0322 -0.0611 -1.3072 0.0378 -0.1319 0.8501 6 FE1 1s 0.0014 0.0081 0.0759 -0.0333 -0.0043 0.0331 -0.0845 0.0016 -0.0165 0.0772 7 FE1 2px -0.0016 0.0622 -0.0194 -0.0386 -0.0125 -0.0021 -0.0009 -0.0023 -0.0058 -0.0012 8 FE1 2px -0.0141 0.7074 -0.2336 -0.4700 -0.1471 -0.0261 -0.0088 -0.0353 -0.0658 -0.0130 9 FE1 2px 0.0245 -0.8703 0.3021 0.6106 0.2048 0.0348 0.0120 0.0388 0.0972 0.0193 10 FE1 2px 0.0435 0.1904 -0.2742 -0.5686 -0.1000 -0.0162 0.0246 0.1798 -0.3252 -0.0754 11 FE1 2px -0.0849 0.0382 -0.0131 -0.0412 0.0347 -0.0054 -0.0132 0.0546 -0.0272 -0.0043 12 FE1 2pz -0.0001 0.0002 -0.0342 0.0110 0.0008 0.0437 0.0309 -0.0009 0.0013 -0.0029 13 FE1 2pz -0.0005 0.0005 -0.4226 0.1364 0.0089 0.5291 0.3656 -0.0113 0.0185 -0.0398 14 FE1 2pz 0.0013 -0.0058 0.5521 -0.1781 -0.0117 -0.7000 -0.5341 0.0163 -0.0262 0.0639 15 FE1 2pz -0.0249 0.0650 -0.6578 0.2351 0.0166 0.4351 1.3615 -0.0376 0.1043 -0.4748 16 FE1 2pz -0.0102 -0.0024 -0.2413 0.0755 0.0058 -0.1295 0.2473 -0.0064 0.0446 -0.2498 17 FE1 3d0 0.0005 0.0036 -0.0380 0.0117 0.0010 0.0382 0.0255 -0.0007 0.0018 -0.0135 18 FE1 3d0 -0.0002 -0.0203 0.1567 -0.0462 -0.0023 -0.0778 -0.1025 0.0042 -0.0160 0.0966 19 FE1 3d0 0.0051 0.0681 0.0426 -0.1044 -0.0114 -0.0254 -0.3604 0.0036 -0.0323 0.0313 20 FE1 3d1+ 0.0491 -0.0688 0.0126 0.0344 0.0114 0.0087 0.0099 0.0063 -0.0188 -0.0066 21 FE1 3d1+ -0.1116 0.2869 -0.0432 -0.0945 -0.0702 -0.0186 -0.0182 -0.0439 0.0837 0.0241 22 FE1 3d1+ 0.0307 0.1047 0.0221 0.1266 0.0531 0.0619 0.0919 -0.0895 0.0648 -0.0008 23 FE1 3d2+ 0.1111 0.0966 -0.0172 -0.0352 0.0074 -0.0019 0.0032 0.0022 0.0018 -0.0005 24 FE1 3d2+ -0.2759 -0.3124 0.0514 0.0942 0.0052 0.0012 -0.0167 0.0105 -0.0277 -0.0028 25 FE1 3d2+ 0.1176 0.0897 -0.0163 0.0126 -0.0171 0.0295 0.0530 0.0760 -0.0467 -0.0194 26 FE1 4f0 -0.0011 0.0333 -0.4190 0.2211 0.0328 0.2340 -0.0327 -0.0009 0.0248 -0.0811 27 FE1 4f1+ -0.0240 0.5497 0.3139 0.6573 0.3182 0.0237 -0.0236 0.0893 -0.1100 -0.0323 28 FE1 4f2+ -0.0793 -0.2347 0.0134 0.0448 0.0073 0.0169 0.0242 0.2451 -0.3567 -0.0994 29 FE1 4f3+ -0.0028 0.0214 0.0910 -0.0298 0.0000 -0.0308 0.2250 0.0050 -0.0730 0.1233 30 FE2 1s -0.0029 -0.0039 -0.1095 0.0584 0.0052 -0.2022 -0.0945 0.0000 0.0120 -0.0695 31 FE2 1s -0.0112 -0.0159 -0.4529 0.2399 0.0213 -0.8423 -0.4066 -0.0004 0.0533 -0.3085 32 FE2 1s 0.0062 0.0115 0.3533 -0.1793 -0.0156 0.6499 0.3676 0.0017 -0.0538 0.3106 33 FE2 1s 0.0325 -0.0129 0.0752 -0.0814 -0.0035 0.6546 0.0204 -0.0017 0.0158 -0.0938 34 FE2 1s -0.0847 0.1036 -1.1876 0.3552 0.0312 -0.4063 1.1412 -0.0330 0.1562 -0.9822 35 FE2 1s -0.0017 -0.0038 -0.1099 0.0458 0.0045 0.0272 0.1298 -0.0037 0.0139 -0.0659 36 FE2 2px -0.0239 0.0166 0.0077 0.0251 -0.0624 0.0006 -0.0004 -0.0312 0.0291 0.0064 37 FE2 2px -0.2637 0.1801 0.0885 0.2892 -0.7357 0.0075 -0.0044 -0.3717 0.3461 0.0759 38 FE2 2px 0.3274 -0.2301 -0.1096 -0.3582 0.9051 -0.0093 0.0058 0.4930 -0.4578 -0.1004 39 FE2 2px -0.3327 -0.0089 0.1138 0.2848 -0.2154 0.0163 -0.0019 -0.5408 0.4606 0.1007 40 FE2 2px -0.0635 -0.0187 0.0250 0.0614 -0.0149 0.0016 0.0010 -0.0143 0.0096 0.0005 41 FE2 2pz 0.0007 -0.0008 -0.0143 0.0083 0.0002 -0.0591 0.0100 -0.0002 0.0050 -0.0226 42 FE2 2pz 0.0078 -0.0099 -0.1671 0.0976 0.0031 -0.6910 0.1152 -0.0015 0.0588 -0.2629 43 FE2 2pz -0.0094 0.0102 0.2007 -0.1143 -0.0031 0.8600 -0.1653 0.0028 -0.0810 0.3659 44 FE2 2pz -0.0177 -0.0002 -0.2052 0.0507 -0.0097 -0.2149 0.6818 -0.0254 0.1490 -0.6815 45 FE2 2pz -0.0117 0.0291 -0.3923 0.1278 0.0136 0.0773 0.4170 -0.0119 0.0383 -0.2453 46 FE2 3d0 -0.0002 -0.0063 0.0810 -0.0324 -0.0014 -0.0109 0.0238 0.0018 -0.0124 0.0515 47 FE2 3d0 -0.0005 0.0176 -0.2396 0.0912 0.0031 0.0721 -0.0123 -0.0069 0.0363 -0.1561 48 FE2 3d0 0.0151 -0.0252 0.0403 -0.0121 0.0085 0.0551 0.2656 0.0024 0.0339 -0.1440 49 FE2 3d1+ -0.1433 0.0326 0.0052 0.0218 -0.0650 0.0027 -0.0003 -0.0120 -0.0158 -0.0021 50 FE2 3d1+ 0.3285 -0.1392 -0.0141 -0.0736 0.2802 -0.0104 -0.0015 0.0419 0.0181 0.0004 51 FE2 3d1+ -0.3079 0.0133 0.0174 0.0819 0.1127 0.0335 0.0414 -0.1009 0.0228 0.0002 52 FE2 3d2+ 0.2508 -0.0168 0.0204 0.0482 -0.0800 0.0013 -0.0012 -0.0225 0.0710 0.0144 53 FE2 3d2+ -0.6091 -0.0007 -0.0534 -0.1310 0.2767 -0.0026 0.0065 0.0680 -0.2001 -0.0417 54 FE2 3d2+ 0.3059 0.0412 0.0572 0.0762 -0.0811 -0.0281 -0.0437 -0.0824 0.1992 0.0477 55 FE2 4f0 -0.0027 -0.0037 0.2954 -0.1470 -0.0147 0.2199 -0.4660 0.0069 -0.0116 0.2093 56 FE2 4f1+ -0.0479 0.0660 -0.0094 0.0052 -0.2654 0.0014 0.0079 0.8771 0.3522 0.0533 57 FE2 4f2+ 0.1507 0.0305 0.0238 0.0933 -0.5099 0.0100 -0.0079 0.0988 -0.7260 -0.1390 58 FE2 4f3+ 0.0009 -0.0032 -0.2223 0.1193 0.0164 -0.2247 0.1184 0.0222 -0.1758 0.8912 59 H1 1s -0.0739 0.0448 -0.0094 -0.0241 -0.0482 -0.0327 0.0158 -0.0335 0.0115 0.0107 60 H1 1s -0.0397 0.0823 -0.0371 0.1349 0.0048 0.0648 0.0935 0.1069 -0.0087 0.0104 61 H23 1s 0.0709 -0.0470 0.0249 0.0285 0.0482 -0.0570 0.0386 0.0340 -0.0175 0.0100 62 H23 1s 0.0376 -0.0533 -0.1902 -0.0314 0.0081 0.0717 0.1182 -0.1108 -0.0077 0.0367 63 O1 1s 0.2192 0.3389 -0.0402 -0.0059 -0.2723 -0.2632 0.0160 -0.0834 0.1004 0.0053 64 O1 1s 0.3541 0.4351 -0.0897 0.0364 -0.3277 -0.2789 0.0591 -0.0737 0.0903 0.0567 65 O1 2px -0.0134 0.1066 -0.0142 0.0046 -0.0927 -0.1098 0.0370 -0.0246 0.0294 -0.0003 66 O1 2px 0.0438 -0.3668 0.0775 -0.0703 0.2836 0.1961 -0.1445 0.0425 -0.0796 -0.0574 67 O1 2px 0.1078 -0.1272 0.0683 -0.0731 0.0696 0.0152 -0.0961 0.0003 -0.0550 0.0046 68 O1 2pz 0.0321 -0.0581 -0.1063 0.0651 -0.0610 -0.0127 0.0055 0.0249 -0.0014 -0.0363 69 O1 2pz -0.0948 0.1614 0.1926 -0.1043 0.1745 0.0272 -0.0061 -0.1063 0.0801 0.0503 70 O1 2pz 0.0248 -0.0706 -0.0759 0.1769 -0.1156 -0.0963 -0.0610 -0.1248 0.1291 -0.0195 71 O1 3d0 0.3205 0.1086 0.0430 0.0518 -0.0420 -0.1041 -0.0785 0.0442 0.0537 -0.0592 72 O1 3d1+ -0.0527 -0.3051 -0.1512 0.4125 -0.2445 -0.0555 -0.1281 -0.0792 0.1180 -0.0317 73 O1 3d2+ -0.0439 0.1818 -0.0014 -0.0751 -0.1815 -0.2097 0.0304 -0.1134 0.0712 -0.0249 74 O23 1s -0.2112 -0.2746 0.0008 0.0344 0.2720 -0.5212 0.0294 0.0885 -0.1078 -0.0594 75 O23 1s -0.3437 -0.3350 -0.1158 0.0541 0.3322 -0.5590 0.1080 0.0807 -0.1458 0.0354 76 O23 2px 0.1377 0.0854 -0.0165 -0.0445 -0.0998 0.1060 -0.0423 -0.0613 0.0536 0.0186 77 O23 2px -0.2751 -0.2310 -0.0164 0.1263 0.2638 -0.1875 0.1575 0.1434 -0.1399 0.0077 78 O23 2px 0.4552 -0.0079 -0.0471 0.1009 -0.0025 -0.0219 0.0881 0.0072 0.0347 -0.0066 79 O23 2py -0.0924 0.0611 0.0079 -0.0018 -0.0521 0.1986 -0.0510 0.0063 0.0024 0.0112 80 O23 2py 0.1993 -0.2416 -0.1289 0.0078 0.1898 -0.3673 0.2122 -0.0333 -0.0590 0.0575 81 O23 2py -0.1575 -0.1234 -0.1524 0.0238 0.0955 -0.0279 0.1639 -0.0164 -0.0634 -0.0382 82 O23 2pz -0.0311 0.0393 -0.2298 0.0916 0.0798 -0.0212 0.0226 -0.0243 0.0294 -0.0660 83 O23 2pz 0.0953 -0.1094 0.3877 -0.1914 -0.2146 0.0452 -0.0412 0.1004 -0.1219 0.0407 84 O23 2pz -0.0820 0.1713 -0.4209 -0.0852 0.1256 -0.0893 0.0796 0.1228 -0.1374 -0.1557 85 O23 3d2- -0.4235 -0.1635 0.1194 0.0844 0.1582 -0.3315 0.0814 0.1207 -0.1021 -0.0960 86 O23 3d1- -0.2393 -0.1013 0.5323 -0.0756 -0.2093 0.1397 0.2353 -0.0109 -0.0413 0.0881 87 O23 3d0 -0.3224 -0.0985 0.0173 -0.0730 0.0364 -0.2157 -0.1634 -0.0443 -0.0110 -0.1376 88 O23 3d1+ 0.3040 -0.3435 0.4170 0.2176 -0.1851 0.0986 0.1502 -0.1425 0.2361 0.1036 89 O23 3d2+ -0.7979 0.0966 -0.0463 0.0036 -0.0801 0.1942 -0.0598 -0.0097 -0.1014 0.0303 90 N12 1s -0.0039 -0.0292 0.0153 0.0168 0.0050 -0.0003 -0.0111 0.0047 0.0001 0.0029 91 N12 2px -0.0130 0.0695 -0.0382 -0.0467 -0.0178 0.0117 0.0426 -0.0042 -0.0055 -0.0095 92 N12 2px -0.0656 -0.0458 -0.0548 0.0078 0.0293 0.0954 0.1498 0.0090 0.0028 -0.0373 93 N12 2py 0.0315 0.1054 -0.0556 -0.0575 -0.0168 0.0234 0.0777 -0.0097 0.0054 -0.0138 94 N12 2py 0.0319 0.0444 -0.1329 0.0018 -0.0135 0.2034 0.3213 -0.0021 -0.0021 -0.0775 95 N12 2pz 0.0060 0.0903 -0.0476 -0.0421 -0.0157 0.0388 0.1021 -0.0091 0.0064 -0.0150 96 N12 2pz -0.0152 -0.0229 -0.0994 0.0367 -0.0013 0.1192 0.3126 0.0107 -0.0029 -0.0259 97 N3 1s -0.0016 0.0244 -0.0001 -0.0131 -0.0029 -0.0053 -0.0139 -0.0037 0.0000 0.0025 98 N3 2px 0.0050 0.0418 -0.0097 -0.0343 -0.0089 -0.0014 -0.0093 -0.0014 -0.0079 0.0005 99 N3 2px 0.0306 -0.0053 0.0148 -0.0625 -0.0138 -0.0661 -0.0879 0.0169 -0.0374 0.0254 100 N3 2pz -0.0045 -0.1385 0.0170 0.0873 0.0241 0.0395 0.0830 0.0078 0.0085 -0.0113 101 N3 2pz -0.0344 0.0182 -0.0128 0.0762 0.0161 0.0619 0.1368 -0.0163 0.0330 -0.0034 102 N45 1s -0.0053 -0.0015 -0.0099 -0.0045 0.0218 0.0159 0.0007 0.0073 -0.0045 -0.0082 103 N45 2px -0.0398 0.0142 0.0281 0.0148 -0.0597 -0.0137 -0.0098 -0.0364 0.0269 0.0178 104 N45 2px -0.1666 -0.0310 0.0042 0.0022 0.0451 0.1403 -0.0401 0.0215 -0.0539 0.0348 105 N45 2py 0.0544 0.0084 0.0486 0.0233 -0.0855 -0.0238 -0.0153 -0.0359 0.0317 0.0268 106 N45 2py 0.0900 0.0164 0.0255 0.0039 -0.0510 0.2106 -0.1087 -0.0652 0.0649 0.0953 107 N45 2pz -0.0007 -0.0146 -0.0151 -0.0238 0.0668 0.0021 0.0228 0.0245 -0.0192 -0.0237 108 N45 2pz 0.1063 -0.0202 0.0361 -0.0358 0.0015 -0.1763 0.1073 0.0393 -0.0192 -0.0850 109 N6 1s 0.0119 0.0031 -0.0032 0.0065 -0.0195 0.0062 0.0007 -0.0068 0.0064 -0.0027 110 N6 2px 0.0449 0.0194 -0.0089 0.0479 -0.0970 0.0129 0.0089 -0.0471 0.0466 -0.0015 111 N6 2px -0.0563 -0.0015 0.0076 0.0238 -0.0368 -0.1226 0.0471 -0.0610 0.0638 -0.0282 112 N6 2pz 0.0132 0.0175 0.0019 0.0245 -0.0651 0.0005 0.0104 -0.0237 0.0247 -0.0051 113 N6 2pz -0.1329 0.0021 0.0247 0.0205 -0.0056 -0.0677 0.0662 -0.0401 0.0469 -0.0320 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0013 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2471 -0.0430 -0.1495 -0.1021 0.0059 -0.0063 -0.0324 0.0004 0.1356 0.0627 2 FE1 1s -1.1009 -0.1902 -0.6596 -0.4612 0.0370 -0.0352 -0.1922 0.0030 0.7383 0.3407 3 FE1 1s 1.1017 0.1831 0.6268 0.4725 -0.0847 0.0629 0.3928 -0.0091 -1.0673 -0.4702 4 FE1 1s -0.6177 -0.0911 -0.3282 -0.5149 0.1721 -0.1416 -1.4782 -0.1506 1.4855 0.9736 5 FE1 1s 0.2467 0.2767 1.1935 -1.8044 1.2976 -0.4438 -2.3531 0.5922 2.2782 0.0793 6 FE1 1s 0.0121 0.0050 0.0778 -0.1623 -0.0346 0.0188 -0.0243 0.0029 -0.0135 0.0538 7 FE1 2px 0.0017 -0.0185 0.0027 -0.0003 -0.0114 -0.0063 -0.0032 0.0061 0.0026 -0.0033 8 FE1 2px 0.0197 -0.2230 0.0320 -0.0041 -0.1489 -0.0821 -0.0715 0.1039 0.0709 -0.0915 9 FE1 2px -0.0297 0.3126 -0.0460 0.0050 0.2940 0.1490 0.1434 -0.1847 -0.1499 0.1582 10 FE1 2px 0.0425 -0.3808 0.0562 0.0057 -1.4287 -0.3633 -0.6397 0.0348 0.8836 -0.3052 11 FE1 2px -0.0128 0.0323 -0.0011 0.0047 0.1234 -0.1470 -0.0660 0.1508 0.0957 -0.2195 12 FE1 2pz -0.0050 -0.0019 -0.0171 0.0034 -0.0010 0.0004 0.0002 -0.0010 -0.0062 -0.0015 13 FE1 2pz -0.0712 -0.0247 -0.2134 0.0439 -0.0111 0.0044 0.0076 -0.0220 -0.1095 -0.0141 14 FE1 2pz 0.0901 0.0368 0.3147 -0.0801 0.0349 -0.0151 -0.0583 0.0430 0.2733 0.0520 15 FE1 2pz -0.1086 -0.1220 -0.8210 0.6838 -0.3914 0.1989 1.5715 -0.1136 -1.9206 -0.7979 16 FE1 2pz -0.0259 -0.0505 -0.2870 0.6368 -0.1317 0.0383 0.3277 -0.1238 -0.3995 -0.1523 17 FE1 3d0 -0.0031 -0.0096 -0.0449 0.0298 -0.0505 0.0206 0.1107 -0.0071 -0.0969 -0.0187 18 FE1 3d0 0.0086 0.0383 0.1776 -0.1693 0.1956 -0.0856 -0.5205 0.0285 0.4565 0.1348 19 FE1 3d0 0.0285 -0.0196 0.2176 -0.0500 -0.4325 0.1437 0.6053 -0.0282 -0.3166 0.0745 20 FE1 3d1+ 0.0044 -0.0214 -0.0022 0.0013 -0.2013 0.0212 -0.0483 -0.0143 0.0550 -0.0239 21 FE1 3d1+ -0.0172 0.0556 -0.0005 -0.0061 0.8067 -0.1160 0.2289 0.1900 -0.2861 0.0311 22 FE1 3d1+ -0.0427 0.0178 -0.0659 -0.0258 -0.2370 0.2071 0.0904 -0.0645 -0.2120 -0.1760 23 FE1 3d2+ -0.0015 -0.0383 -0.0002 -0.0050 0.1543 -0.0142 0.0127 -0.0110 0.0021 -0.0482 24 FE1 3d2+ 0.0112 0.1003 0.0080 0.0185 -0.6115 0.0953 -0.0780 -0.0271 0.0405 0.2217 25 FE1 3d2+ -0.0594 -0.0636 -0.0490 -0.0429 0.7338 -0.7708 -0.1600 0.0783 0.3718 -0.8308 26 FE1 4f0 -0.0736 -0.0111 -0.0948 0.1160 0.0184 -0.0072 -0.0292 -0.0025 0.0092 -0.0216 27 FE1 4f1+ -0.0009 -0.0648 0.0189 0.0052 -0.0866 0.0092 -0.0201 -0.0697 0.0340 0.0451 28 FE1 4f2+ 0.0821 -0.8210 0.0935 -0.0187 0.1416 0.0159 0.0330 0.0373 -0.0578 0.0086 29 FE1 4f3+ 0.8163 0.0503 -0.4658 0.0459 0.0317 -0.0114 -0.0423 0.0062 0.0744 0.0128 30 FE2 1s -0.0237 -0.0189 -0.1883 -0.4033 -0.0271 0.0129 0.1456 0.0009 -0.0732 -0.0896 31 FE2 1s -0.0996 -0.0823 -0.8211 -1.7776 -0.1304 0.0646 0.7525 0.0013 -0.4096 -0.4912 32 FE2 1s 0.0778 0.0758 0.7626 1.6908 0.1533 -0.0797 -0.9190 0.0174 0.6672 0.7119 33 FE2 1s 0.1062 -0.0064 -0.3326 -0.8288 -0.0691 0.0590 0.8897 -0.1643 -1.5520 -1.3445 34 FE2 1s -0.2113 -0.2503 -1.0310 2.2955 -1.1394 0.3925 1.9831 -0.4544 -2.2156 -0.2254 35 FE2 1s -0.0139 -0.0073 -0.0908 0.0855 -0.0017 -0.0049 0.1192 -0.0123 0.0006 -0.0005 36 FE2 2px 0.0046 -0.0202 0.0030 -0.0006 0.0094 0.0105 0.0016 0.0027 -0.0027 0.0008 37 FE2 2px 0.0565 -0.2475 0.0374 -0.0078 0.1196 0.1927 0.0188 0.0516 -0.0321 0.0167 38 FE2 2px -0.0733 0.3212 -0.0481 0.0112 -0.2057 -0.3680 -0.0403 -0.0509 0.0660 -0.0604 39 FE2 2px 0.0602 -0.1679 0.0271 -0.0132 0.4419 1.7386 0.2636 -0.9526 -0.2931 0.7596 40 FE2 2px 0.0033 0.0137 0.0004 0.0063 0.0111 0.0570 0.0745 0.1148 -0.0770 0.0584 41 FE2 2pz -0.0101 -0.0046 -0.0191 0.0438 -0.0018 0.0007 0.0068 0.0002 -0.0018 -0.0023 42 FE2 2pz -0.1218 -0.0547 -0.2310 0.5412 -0.0199 0.0081 0.1241 0.0045 -0.0256 -0.0447 43 FE2 2pz 0.1598 0.0743 0.3092 -0.7656 0.0422 -0.0187 -0.2504 -0.0024 0.1089 0.1250 44 FE2 2pz -0.0948 -0.1132 -0.5524 1.7021 -0.2167 0.1270 0.8928 -0.1819 -1.8994 -1.1634 45 FE2 2pz -0.0511 -0.0554 -0.2965 0.3280 -0.3024 0.1023 0.6403 -0.1019 -0.4908 0.0382 46 FE2 3d0 0.0074 0.0123 0.0697 -0.0926 0.0123 -0.0067 -0.0096 0.0147 0.1092 0.0487 47 FE2 3d0 -0.0096 -0.0382 -0.2335 0.2815 -0.0618 0.0312 0.0760 -0.0675 -0.5258 -0.2178 48 FE2 3d0 -0.0573 0.0104 0.0822 0.3033 0.1161 -0.0188 0.2379 0.1724 0.5754 -0.1516 49 FE2 3d1+ -0.0020 -0.0021 -0.0003 -0.0017 -0.0218 -0.2498 0.0165 0.0558 -0.0219 0.0033 50 FE2 3d1+ 0.0035 0.0374 -0.0022 0.0080 0.0473 1.0093 -0.0628 -0.3998 0.1080 0.0782 51 FE2 3d1+ -0.0376 0.0629 -0.0499 -0.0242 0.1826 -0.4783 0.2260 -0.3693 -0.3331 0.6689 52 FE2 3d2+ 0.0134 -0.0568 0.0087 -0.0023 -0.0464 -0.1245 0.0108 -0.0144 -0.0084 -0.0384 53 FE2 3d2+ -0.0392 0.1717 -0.0287 0.0069 0.1314 0.5355 -0.0448 -0.0553 0.0490 0.1942 54 FE2 3d2+ 0.0436 -0.0635 0.0424 0.0122 0.2006 -0.2742 0.2491 -0.4173 -0.2027 -0.3621 55 FE2 4f0 -0.2938 -0.1397 -0.6507 0.1767 -0.0222 0.0077 0.0423 0.0041 -0.0014 0.0102 56 FE2 4f1+ 0.0080 0.0788 -0.0055 -0.0026 -0.0019 0.0608 0.0011 -0.0835 0.0073 0.0528 57 FE2 4f2+ -0.0902 0.3273 -0.0482 0.0113 0.0400 0.1023 0.0083 -0.0879 0.0031 0.0223 58 FE2 4f3+ -0.1323 -0.0299 0.0634 0.0491 -0.0080 0.0044 0.0172 -0.0041 -0.0489 -0.0351 59 H1 1s 0.0056 -0.0260 0.0016 -0.0116 0.0403 0.0205 0.4905 0.8407 0.2443 0.4807 60 H1 1s 0.0041 0.0951 -0.0067 -0.0326 -0.1247 0.3205 0.2103 0.7819 -0.0323 -1.1255 61 H23 1s 0.0034 0.0260 -0.0072 -0.0167 -0.0867 0.0143 1.0267 -0.6463 0.9038 -0.4819 62 H23 1s 0.0805 -0.0748 0.0513 -0.0825 0.0627 -0.2639 0.6769 -0.6642 0.0066 1.3004 63 O1 1s 0.0136 -0.1054 -0.0314 -0.0215 0.3330 -0.6014 0.1002 0.0368 -0.3958 0.2023 64 O1 1s 0.0631 -0.0451 -0.0387 -0.0410 0.4817 -0.9689 0.2069 0.0884 -0.7357 0.5156 65 O1 2px -0.0046 -0.0303 -0.0294 -0.0274 0.0073 -0.0081 0.1732 0.3679 -0.0192 -0.1856 66 O1 2px -0.0339 0.0342 0.0565 0.0939 -0.2402 0.2884 -0.7772 -1.4760 0.1042 0.4751 67 O1 2px 0.0291 0.0412 0.0371 0.1179 -0.3780 0.2591 -0.0089 -0.3772 -0.0759 0.4131 68 O1 2pz -0.0208 -0.0337 -0.0621 0.0598 -0.1234 -0.1626 -0.1001 0.1298 0.2363 0.0121 69 O1 2pz 0.0704 0.1112 0.0771 -0.1058 0.5514 0.6937 0.4833 -0.4376 -0.9246 -0.0514 70 O1 2pz 0.0380 -0.0584 -0.0078 0.2256 -0.1277 0.6852 0.6593 -0.1100 -0.5491 0.3414 71 O1 3d0 -0.0189 -0.0090 0.0149 0.0851 0.0646 -0.0460 0.1725 0.3558 0.0355 0.0877 72 O1 3d1+ 0.0246 -0.0552 -0.1226 -0.0194 -0.3880 -0.3343 -0.1569 0.0486 0.1788 0.0332 73 O1 3d2+ -0.0399 -0.1246 -0.0534 -0.0824 0.1354 -0.2467 -0.2384 -0.4686 -0.1741 -0.0885 74 O23 1s 0.0111 0.0593 -0.0830 -0.0171 -0.5700 0.6749 -0.4030 -0.1081 -0.1405 0.1204 75 O23 1s 0.1492 0.0081 -0.0645 -0.0540 -0.8847 1.0981 -0.6910 -0.2229 -0.2053 0.1396 76 O23 2px 0.0277 -0.1014 0.0466 0.0155 -0.0831 0.1019 -0.2116 0.0777 -0.1093 0.1185 77 O23 2px -0.0052 0.2328 -0.0890 -0.0641 0.1123 -0.1508 0.7776 -0.3496 0.4269 -0.2890 78 O23 2px -0.0246 0.0431 -0.0539 -0.1421 0.2262 -0.4155 0.0911 -0.3772 -0.1276 -0.0027 79 O23 2py -0.0011 0.0403 0.0450 0.0482 0.1256 -0.1072 -0.2756 0.3199 -0.1293 -0.3949 80 O23 2py 0.1173 -0.0998 -0.0620 -0.1493 -0.5922 0.5654 1.0966 -1.2450 0.6547 1.2435 81 O23 2py -0.0220 0.0291 -0.0573 -0.1843 -0.4488 0.5048 -0.0201 -0.0889 0.0961 0.6026 82 O23 2pz -0.0622 0.0071 -0.1485 0.1168 0.1912 0.1248 -0.0007 -0.0850 0.2208 0.1278 83 O23 2pz 0.2062 -0.0670 0.2335 -0.1966 -0.8173 -0.5509 0.1850 0.2897 -0.8586 -0.6452 84 O23 2pz -0.1047 -0.0532 -0.1878 0.3743 -0.7354 -0.4102 0.7920 -0.1364 -0.5089 -0.3516 85 O23 3d2- -0.1414 0.2244 -0.1606 -0.1235 -0.0382 0.1127 -0.5239 0.3724 -0.4186 0.1003 86 O23 3d1- 0.0164 -0.0370 0.2442 0.0467 -0.5051 -0.3405 0.1159 0.0500 -0.1531 -0.2116 87 O23 3d0 -0.0387 -0.0021 0.0367 0.1750 -0.0611 0.0527 0.2956 -0.2778 0.3371 -0.1404 88 O23 3d1+ 0.0072 0.0340 0.1197 0.0173 -0.0077 -0.0163 0.1095 -0.0113 -0.1312 -0.0848 89 O23 3d2+ 0.0242 0.2086 0.0519 0.0767 0.1350 -0.2497 0.3605 -0.0917 0.1389 -0.0920 90 N12 1s -0.0054 0.0095 0.0052 -0.0086 0.0221 -0.0182 -0.0172 0.0000 0.0025 -0.0126 91 N12 2px -0.0191 -0.0354 -0.0289 0.0058 -0.0474 -0.0251 -0.1551 0.0154 0.2512 -0.1654 92 N12 2px -0.0757 0.0124 -0.0841 0.0222 -0.0496 0.1179 0.1304 -0.0503 -0.1316 0.1368 93 N12 2py -0.0350 -0.0420 -0.0542 0.0106 -0.0362 0.0327 -0.0990 0.0082 0.0874 0.1757 94 N12 2py -0.1679 -0.0888 -0.1831 0.0054 -0.0803 -0.1320 0.1181 -0.0495 -0.0880 -0.1776 95 N12 2pz -0.0301 -0.0317 -0.0490 0.0074 -0.0497 0.0340 0.2030 0.0378 -0.2364 -0.1031 96 N12 2pz -0.1141 -0.0524 -0.1601 -0.0360 -0.0289 -0.0735 -0.0744 -0.0286 0.0117 0.0839 97 N3 1s 0.0008 -0.0067 0.0076 -0.0040 -0.0048 0.0108 -0.0253 0.0078 0.0145 -0.0015 98 N3 2px 0.0080 -0.0217 0.0161 -0.0033 -0.1295 0.0593 0.0728 -0.0711 -0.0985 0.1605 99 N3 2px 0.0569 -0.0086 0.0710 -0.0267 0.0507 -0.0900 -0.0836 -0.0419 0.1377 0.0458 100 N3 2pz -0.0382 0.0394 -0.0533 0.0063 0.0767 -0.0306 0.0520 -0.0599 -0.0125 0.0524 101 N3 2pz -0.0792 0.0117 -0.0861 -0.0304 0.0874 0.0658 -0.0909 0.0130 0.0065 0.0444 102 N45 1s -0.0037 0.0068 -0.0078 -0.0100 0.0118 -0.0168 0.0049 -0.0065 -0.0076 -0.0181 103 N45 2px 0.0104 -0.0211 0.0094 -0.0379 0.0037 0.1024 0.0183 -0.1312 -0.0739 -0.0713 104 N45 2px -0.0074 0.0508 0.0179 -0.2987 -0.0188 -0.1970 0.0148 0.0034 0.0821 0.2232 105 N45 2py 0.0160 -0.0322 0.0150 -0.0667 -0.0150 0.0426 -0.0263 0.0719 -0.0669 0.0194 106 N45 2py 0.0375 -0.0251 0.0842 -0.5046 0.1176 0.0530 0.0442 -0.1093 0.2618 -0.1030 107 N45 2pz -0.0128 0.0217 -0.0105 0.0703 0.0056 -0.0322 0.0104 -0.1124 -0.1634 -0.0013 108 N45 2pz -0.0368 0.0003 0.0653 0.5069 -0.1053 0.0079 0.0237 0.1292 0.2643 -0.0934 109 N6 1s 0.0011 -0.0079 -0.0024 -0.0035 -0.0130 0.0130 -0.0044 0.0058 -0.0039 0.0098 110 N6 2px 0.0040 -0.0423 -0.0006 0.0378 -0.0081 0.0760 -0.0129 0.0143 0.0628 0.0996 111 N6 2px 0.0021 -0.0376 -0.0190 0.2921 -0.0039 -0.0087 0.0714 -0.1913 -0.2111 0.0424 112 N6 2pz 0.0015 -0.0257 -0.0012 0.0344 -0.0055 0.0348 -0.0232 0.0903 -0.0527 -0.1551 113 N6 2pz -0.0259 -0.0136 0.0198 0.2284 0.1302 0.0051 0.0561 -0.0505 0.0673 0.0267 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s 0.0349 -0.0167 0.0691 -0.1675 -0.0165 -0.0335 0.0224 0.0585 -0.1375 -0.0189 2 FE1 1s 0.1906 -0.0897 0.3908 -0.9280 -0.0960 -0.2033 0.1314 0.3519 -0.8411 -0.1158 3 FE1 1s -0.2694 0.1096 -0.6135 1.2484 0.1460 0.3638 -0.1897 -0.5419 1.2751 0.1890 4 FE1 1s 0.3576 -0.3144 1.4734 -3.1957 -0.4731 -1.0935 0.7487 1.5490 -4.5290 -0.3774 5 FE1 1s 1.0373 0.4364 -0.0540 -2.4063 2.0314 -0.1459 -1.6244 -1.0250 -0.2551 0.1303 6 FE1 1s 0.1018 0.0112 -0.0861 -0.5246 0.1073 -0.1451 -0.0628 0.0485 -0.1053 0.0005 7 FE1 2px -0.0004 -0.0012 -0.0001 -0.0001 -0.0013 0.0003 0.0032 -0.0004 0.0007 -0.0049 8 FE1 2px -0.0161 0.0462 0.0085 0.0057 0.0254 0.0343 0.0243 0.0003 0.0047 0.1121 9 FE1 2px 0.0724 -0.0712 0.0049 -0.0112 -0.0453 -0.0684 -0.0498 0.0201 -0.0105 -0.2117 10 FE1 2px -1.0944 -0.0783 -0.5061 0.0138 -0.1844 0.2297 -0.2474 -0.3685 -0.0027 1.0268 11 FE1 2px 0.0787 0.1592 0.0717 0.0414 0.0465 0.0961 -0.2617 0.0145 -0.0368 0.5046 12 FE1 2pz -0.0020 0.0000 -0.0009 0.0033 0.0000 0.0011 -0.0007 0.0001 -0.0034 -0.0008 13 FE1 2pz -0.0394 -0.0098 -0.0150 0.1251 -0.0396 -0.0248 0.0195 -0.0272 0.0382 0.0159 14 FE1 2pz 0.0948 0.0173 0.0646 -0.2708 0.0683 0.0004 -0.0328 0.0760 -0.1119 -0.0429 15 FE1 2pz -0.9781 -0.0700 -0.5724 1.9855 -0.1181 0.9519 -0.0352 -0.7001 1.3880 0.3064 16 FE1 2pz -0.5122 -0.1451 0.4297 0.8433 -0.4841 0.4335 0.3770 0.2157 -0.0537 -0.0193 17 FE1 3d0 -0.0145 -0.0032 -0.0607 0.0099 -0.0034 0.0100 0.0052 0.0010 -0.0010 0.0042 18 FE1 3d0 0.1414 0.0213 0.1901 -0.1254 0.0087 -0.0718 -0.0111 0.0110 -0.0252 -0.0151 19 FE1 3d0 0.3022 0.0455 -0.3431 -0.8475 0.1030 -0.7232 -0.0318 0.3275 -0.1331 -0.1839 20 FE1 3d1+ -0.0738 0.0268 -0.0400 0.0075 0.0767 -0.0035 -0.0452 -0.0254 -0.0179 -0.0354 21 FE1 3d1+ 0.4244 -0.1069 0.2083 -0.0362 -0.2846 0.0114 0.2974 0.1152 0.0755 0.1951 22 FE1 3d1+ 0.3125 0.2518 -0.0154 0.0545 1.0982 -0.2375 -0.2805 0.5328 -0.1174 -0.5254 23 FE1 3d2+ -0.0220 -0.0090 -0.0461 -0.0081 0.0380 -0.0151 0.0506 0.0031 -0.0045 0.0270 24 FE1 3d2+ -0.0095 0.0405 0.1372 0.0371 -0.1702 0.0595 -0.2544 -0.0330 0.0147 -0.1470 25 FE1 3d2+ -0.5926 -0.0283 -0.6422 -0.0892 0.8030 -0.0891 0.3605 0.0595 -0.0486 0.1627 26 FE1 4f0 -0.0511 -0.0083 0.0832 0.0417 -0.0124 0.0175 0.0080 0.0149 -0.0432 -0.0087 27 FE1 4f1+ -0.0635 0.0007 -0.0140 0.0024 -0.0219 0.0098 -0.0087 -0.0162 0.0056 0.0113 28 FE1 4f2+ 0.0974 -0.0159 0.0523 0.0045 0.0103 -0.0016 -0.0032 0.0037 -0.0053 0.0181 29 FE1 4f3+ 0.0101 0.0017 0.0420 -0.0031 -0.0022 -0.0140 -0.0020 0.0120 -0.0072 -0.0098 30 FE2 1s -0.1444 -0.0180 0.1129 0.1670 -0.0260 0.0783 0.0168 0.0150 -0.1173 -0.0100 31 FE2 1s -0.7973 -0.1009 0.6340 0.9329 -0.1447 0.4302 0.0971 0.0904 -0.7223 -0.0619 32 FE2 1s 1.1713 0.1551 -0.9678 -1.3101 0.1954 -0.5161 -0.1370 -0.1355 1.0677 0.0926 33 FE2 1s -2.5054 -0.3774 2.2211 3.1410 -0.8120 1.0850 0.6638 0.6344 -3.8981 -0.1400 34 FE2 1s -0.6268 -0.1717 -0.4943 2.6315 -1.4003 -0.2438 0.9201 0.2437 3.5393 -0.0602 35 FE2 1s -0.0501 -0.0222 -0.0197 0.5104 -0.1410 0.1440 0.1023 -0.0649 0.1154 0.0122 36 FE2 2px 0.0036 0.0010 0.0020 0.0002 0.0022 0.0000 0.0023 -0.0029 -0.0010 0.0080 37 FE2 2px 0.0229 0.0333 0.0056 0.0015 0.0325 -0.0140 0.0684 0.0923 0.0230 -0.1520 38 FE2 2px -0.0504 -0.0919 -0.0277 -0.0080 -0.0899 0.0249 -0.1405 -0.1684 -0.0414 0.3022 39 FE2 2px 0.1450 0.8340 0.2536 0.0909 0.5334 -0.1324 0.1247 0.5932 0.0758 -1.3126 40 FE2 2px -0.0209 -0.0652 -0.0969 -0.0176 -0.1878 -0.0848 -0.0310 0.4431 0.1270 -0.7429 41 FE2 2pz -0.0032 -0.0003 0.0018 0.0032 -0.0001 -0.0005 -0.0002 -0.0008 0.0019 0.0000 42 FE2 2pz -0.0640 -0.0075 0.0270 0.1088 -0.0089 0.0896 0.0019 -0.0013 0.0078 -0.0046 43 FE2 2pz 0.1905 0.0252 -0.1163 -0.2622 0.0214 -0.1515 -0.0069 0.0019 0.0060 0.0138 44 FE2 2pz -1.9544 -0.2892 1.3068 2.2803 -0.3512 0.3794 0.2246 -0.0543 -0.4879 0.0221 45 FE2 2pz -0.0103 -0.0453 -0.4228 1.1632 -0.4252 -0.1329 0.2893 -0.1192 0.9757 0.0500 46 FE2 3d0 0.0848 0.0164 -0.0684 0.0057 -0.0083 0.0144 0.0014 0.0066 -0.0168 -0.0025 47 FE2 3d0 -0.3678 -0.0683 0.2415 0.0633 0.0220 -0.0397 0.0058 -0.0490 0.0689 0.0190 48 FE2 3d0 -0.0422 0.1332 -0.0360 1.6864 -0.2356 0.2819 -0.0832 0.0227 -0.0027 0.0585 49 FE2 3d1+ 0.0197 -0.0509 -0.0037 0.0083 0.0377 -0.0045 0.0192 0.0367 0.0065 -0.0353 50 FE2 3d1+ -0.1391 0.2545 0.0037 -0.0184 -0.1287 0.0168 -0.1836 -0.1560 -0.0468 0.2037 51 FE2 3d1+ 0.1413 0.0490 0.1182 0.1955 1.4365 -0.1267 0.4228 0.1005 -0.0695 -1.1095 52 FE2 3d2+ 0.0332 0.0720 0.0246 -0.0171 -0.0561 0.0036 0.0357 -0.0159 0.0085 -0.0103 53 FE2 3d2+ -0.1634 -0.2225 -0.0966 0.0724 0.2393 -0.0136 -0.1904 0.0239 -0.0494 0.0489 54 FE2 3d2+ 0.5486 1.1460 0.3979 -0.1923 -0.7232 0.0336 0.4980 0.3313 0.1639 0.1668 55 FE2 4f0 0.0330 0.0093 -0.0721 0.0480 -0.0070 0.0119 -0.0015 -0.0140 0.0428 0.0079 56 FE2 4f1+ -0.0298 0.0207 -0.0027 0.0096 0.0360 0.0001 -0.0107 0.0016 -0.0024 -0.0093 57 FE2 4f2+ -0.0076 0.0844 0.0100 0.0015 0.0249 0.0002 0.0053 0.0035 -0.0029 -0.0025 58 FE2 4f3+ -0.0579 -0.0097 0.0566 0.0131 0.0061 -0.0067 -0.0045 -0.0005 0.0039 -0.0026 59 H1 1s -0.3496 0.4279 0.2416 -0.1001 0.1805 -0.2482 0.2222 -0.1189 0.1705 0.1272 60 H1 1s 1.2628 -0.5946 -0.4043 -0.3781 0.2942 1.2574 0.3858 0.0700 0.8493 -0.3039 61 H23 1s 0.1459 -0.5415 0.3641 -0.1605 0.0137 -0.5603 -0.2880 -0.1281 0.3210 -0.0418 62 H23 1s -0.4674 0.7629 -1.5303 -0.7642 0.2483 2.3947 -0.9055 -0.6573 1.3506 0.2993 63 O1 1s 0.3878 -0.1391 -0.4630 0.1232 -0.4476 -0.3815 -0.3787 0.1009 -0.0164 0.2885 64 O1 1s 0.6801 -0.2742 -0.9059 0.1847 -0.9171 -0.7745 -0.9339 0.1451 -0.0191 0.6944 65 O1 2px 0.3371 -0.1130 -0.0858 -0.1235 0.0764 0.2504 0.1763 0.0066 0.1502 0.0093 66 O1 2px -1.2040 0.2406 0.4631 0.4992 -0.2488 -0.8002 -0.6378 0.0420 -0.8761 -0.1281 67 O1 2px -0.3099 -0.3600 0.4135 0.1249 -0.2588 -0.1006 -0.0822 0.0892 -1.5010 0.1739 68 O1 2pz -0.1006 -0.1306 -0.1510 0.0926 -0.1492 0.0127 0.0019 0.0243 0.0418 -0.2232 69 O1 2pz 0.2410 0.3955 0.4977 -0.0396 0.4592 0.0031 0.0363 -0.0472 -0.0981 0.5976 70 O1 2pz -0.0426 -0.0560 -0.1639 0.3640 -1.4764 -0.1674 0.3792 0.6280 0.6927 -2.1125 71 O1 3d0 -0.0092 0.0067 0.1230 -0.0189 0.0607 -0.0423 0.0719 -0.0882 0.1081 -0.0007 72 O1 3d1+ 0.0942 0.0319 -0.0142 -0.2311 0.0438 -0.0491 -0.0436 -0.0152 -0.0480 0.1003 73 O1 3d2+ 0.1670 -0.1762 -0.1639 0.0649 -0.0651 0.0137 -0.0499 -0.0330 0.0708 -0.0234 74 O23 1s 0.3704 0.3458 -0.8819 0.3589 0.1920 -0.5365 0.5315 -0.1167 0.0528 -0.0309 75 O23 1s 0.7836 0.6444 -1.6855 0.5863 0.4599 -1.0591 1.2319 -0.2809 0.2225 -0.1246 76 O23 2px 0.0498 -0.3385 0.3024 0.1678 0.1518 -0.1997 0.2467 -0.3001 -0.1640 -0.0371 77 O23 2px 0.0360 0.8340 -1.1059 -0.5770 -0.3182 0.6755 -0.8379 0.6864 0.8724 0.2135 78 O23 2px 0.3988 -0.3050 -0.2872 -0.1834 0.4967 0.0266 0.2936 -1.7552 1.0895 0.6673 79 O23 2py 0.0793 0.0357 0.3368 0.1660 -0.1341 -0.4280 0.1502 0.3458 -0.1668 -0.0195 80 O23 2py -0.1234 -0.0472 -1.4797 -0.6494 0.5286 1.3928 -0.6894 -1.3380 1.1547 0.0894 81 O23 2py 0.1708 0.0117 -0.6527 -0.0369 0.2208 0.1452 -1.0580 -0.2467 2.4287 0.0206 82 O23 2pz 0.3336 0.2044 0.0727 0.2356 0.0234 0.0437 0.0342 0.0408 -0.0220 0.1851 83 O23 2pz -1.2853 -0.6275 -0.1957 -0.2290 -0.1135 0.0417 -0.1517 -0.2796 0.1045 -0.4517 84 O23 2pz 0.0728 0.1328 -0.2862 1.1124 0.4814 -0.0462 0.3132 0.0766 0.3869 1.7063 85 O23 3d2- 0.1151 0.1412 -0.2266 0.0894 -0.0164 0.0361 -0.0050 0.0002 0.1164 0.0834 86 O23 3d1- -0.1979 0.0386 0.0695 0.4139 -0.0876 0.1598 -0.0316 -0.0945 0.0550 0.1303 87 O23 3d0 -0.0857 -0.0294 0.1135 -0.0353 0.0524 -0.0934 -0.1541 -0.0039 0.2285 -0.0031 88 O23 3d1+ -0.1162 -0.0177 0.0076 0.2510 0.1104 0.0617 -0.0055 -0.0302 0.0142 0.0036 89 O23 3d2+ 0.1006 -0.2779 0.1798 -0.0606 -0.0735 -0.0369 -0.0830 0.0031 -0.0822 0.0597 90 N12 1s 0.0086 0.0049 0.0008 -0.0187 0.0133 -0.0028 -0.0098 -0.0058 0.0402 -0.0232 91 N12 2px -0.2934 -0.0141 -0.1190 -0.0087 0.1308 0.0544 0.4505 -0.0819 0.0315 0.2408 92 N12 2px -0.0546 -0.1702 0.0582 -0.1470 -0.3048 0.0102 0.5109 -0.2136 -0.0923 0.4957 93 N12 2py 0.1475 -0.0314 0.3859 0.0880 -0.1671 0.2071 -0.2352 0.1092 0.1773 -0.1094 94 N12 2py -0.2374 -0.0624 -0.1089 -0.2333 0.1103 -0.0710 0.0520 0.3809 -0.0913 -0.1922 95 N12 2pz 0.0731 0.0835 -0.2465 0.0032 0.1765 -0.2199 -0.1809 -0.0931 -0.1816 -0.0582 96 N12 2pz -0.0005 -0.0023 -0.1840 0.1231 -0.2702 -0.0630 0.1498 -0.2161 -0.1161 0.0185 97 N3 1s -0.0092 0.0082 0.0060 -0.0021 0.0229 0.0099 -0.0224 -0.0172 0.0132 0.0181 98 N3 2px -0.0142 -0.1140 -0.0521 -0.0501 -0.2858 -0.0384 0.3180 0.2031 0.1629 0.1652 99 N3 2px -0.0815 -0.1453 -0.1530 0.0722 -0.1288 0.0208 0.3272 0.1084 0.2081 0.1696 100 N3 2pz -0.0627 -0.0758 -0.0402 -0.0166 -0.1544 -0.0024 0.2101 0.0440 0.0988 0.0951 101 N3 2pz 0.0975 0.0357 0.0230 0.0898 0.0837 -0.0169 -0.0210 0.2797 -0.0145 -0.0140 102 N45 1s 0.0013 0.0116 0.0000 0.0271 -0.0023 0.0140 -0.0023 0.0053 0.0628 0.0308 103 N45 2px 0.0341 0.3224 0.2156 -0.1178 0.0518 0.0466 0.3390 -0.1862 0.1440 -0.2812 104 N45 2px 0.0201 -0.0781 0.0748 0.2603 0.4113 0.0919 0.3242 -0.2155 -0.1016 -0.7047 105 N45 2py -0.1986 -0.3116 0.0725 -0.0865 0.1775 0.0105 -0.2290 0.3725 0.1745 0.2384 106 N45 2py 0.1819 0.3843 0.1629 0.3373 -0.2160 0.2050 -0.0024 0.5194 -0.1038 0.3559 107 N45 2pz -0.1526 -0.0210 0.2490 -0.0473 0.3214 0.0759 0.0796 0.3260 0.2269 0.0286 108 N45 2pz -0.0033 0.0065 0.0744 0.2680 -0.2842 0.1282 -0.1287 0.3893 0.3844 0.1760 109 N6 1s -0.0076 -0.0072 -0.0008 0.0152 0.0042 0.0062 -0.0052 -0.0003 0.0306 -0.0259 110 N6 2px 0.0609 -0.0682 -0.0961 0.1424 0.1335 0.0022 0.0235 0.1771 -0.0652 0.0478 111 N6 2px 0.1263 0.2167 0.1037 -0.1742 0.1292 -0.0722 0.1998 0.1790 0.1744 -0.0573 112 N6 2pz -0.1252 -0.0299 0.0594 -0.1268 -0.2766 0.0081 -0.1364 -0.2548 0.0336 0.0016 113 N6 2pz -0.0161 0.0740 0.0400 0.1094 0.1217 0.0104 0.0623 -0.2004 0.0860 -0.1687 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1086 -0.0256 -0.0271 -0.0497 -0.0093 0.0050 -0.0502 0.0264 -0.0087 -0.0044 2 FE1 1s -0.6802 -0.1622 -0.1710 -0.3165 -0.0652 0.0318 -0.3653 0.2342 -0.0590 0.0663 3 FE1 1s 1.1353 0.2939 0.3232 0.5653 0.0838 -0.0659 0.5816 -0.3473 0.1658 -0.0931 4 FE1 1s -1.8956 -0.1191 0.2434 -0.0274 0.0603 -0.3462 -0.5072 1.6791 -1.3696 -0.4379 5 FE1 1s 4.0915 0.0282 -0.7836 -1.6061 2.6737 3.1913 5.8726 -15.7991 0.4604 -0.8128 6 FE1 1s -0.1098 -0.0223 0.0488 -0.0050 0.1507 0.1888 0.1241 -0.7796 -0.7670 0.3817 7 FE1 2px -0.0010 -0.0006 -0.0069 0.0061 -0.0063 -0.0005 0.0026 -0.0038 0.0018 0.0011 8 FE1 2px 0.0236 0.0149 0.1789 -0.1382 0.0464 0.0140 -0.0195 0.0125 -0.0078 -0.0010 9 FE1 2px -0.0493 -0.0374 -0.4112 0.3129 -0.0970 -0.0267 0.0538 -0.0265 0.0223 0.0038 10 FE1 2px 0.0965 0.6777 1.8212 -1.5072 0.4304 0.4215 -0.3262 0.1966 -0.1945 0.0912 11 FE1 2px 0.1182 0.0587 0.5567 -0.3765 -0.0006 0.5897 -0.0076 0.1751 -0.0899 -0.0088 12 FE1 2pz -0.0010 -0.0010 -0.0012 -0.0014 0.0050 0.0037 0.0065 -0.0230 -0.0254 -0.0609 13 FE1 2pz 0.1013 0.0502 0.0667 0.0895 -0.0413 -0.0351 -0.0178 0.1017 0.0735 0.0435 14 FE1 2pz -0.2838 -0.1333 -0.1795 -0.2479 0.0903 0.0921 0.0045 -0.2606 -0.2163 -0.1504 15 FE1 2pz 2.1633 0.6280 0.5661 0.8210 -0.6631 -0.3336 -0.0865 1.4743 2.9709 0.8679 16 FE1 2pz -0.4345 0.0959 0.2401 0.5119 -0.5980 -0.8607 -0.8260 3.9839 1.0110 -1.2279 17 FE1 3d0 -0.0051 0.0004 -0.0024 -0.0097 -0.0090 0.0137 -0.0717 -0.0039 -0.0285 -0.0057 18 FE1 3d0 -0.0398 -0.0019 0.0560 0.0686 0.0786 -0.0762 0.4327 -0.0066 0.0963 0.0484 19 FE1 3d0 -1.5373 -0.3415 -0.5605 -0.3529 -0.3213 0.4274 -3.4596 0.2629 -3.3190 -0.7313 20 FE1 3d1+ -0.0015 0.0056 -0.0133 0.0130 0.0347 -0.0185 -0.0093 0.0076 0.0049 -0.0002 21 FE1 3d1+ 0.0014 -0.0534 0.0561 -0.0373 -0.2219 0.0562 0.0218 -0.0495 -0.0279 0.0133 22 FE1 3d1+ 0.1698 -0.6984 -1.7774 1.1852 1.8697 -0.0770 0.0951 0.4030 0.2468 0.1816 23 FE1 3d2+ -0.0037 -0.0032 -0.0287 0.0085 0.0689 -0.0279 -0.0155 0.0052 0.0057 0.0027 24 FE1 3d2+ -0.0010 0.0296 0.1432 -0.0488 -0.3860 0.1757 0.1121 -0.0260 -0.0303 -0.0299 25 FE1 3d2+ 0.2818 0.0009 0.0625 -0.2486 2.5372 -0.8847 -0.8374 0.2923 0.1578 0.2531 26 FE1 4f0 -0.0268 -0.0174 -0.0306 -0.0442 -0.0004 -0.0044 0.0183 0.0122 0.0221 -0.0151 27 FE1 4f1+ 0.0039 0.0078 0.0440 -0.0312 -0.0063 -0.0053 -0.0108 -0.0035 -0.0037 0.0054 28 FE1 4f2+ -0.0071 -0.0030 -0.0597 0.0401 -0.0026 0.0037 0.0130 0.0019 0.0041 0.0006 29 FE1 4f3+ -0.0591 -0.0267 -0.0397 -0.0530 0.0024 0.0113 -0.0186 -0.0220 -0.0139 -0.0036 30 FE2 1s 0.0382 -0.0078 -0.0407 -0.0524 0.0006 0.0150 -0.0062 -0.0386 0.0198 -0.0085 31 FE2 1s 0.2413 -0.0492 -0.2592 -0.3367 0.0101 0.1077 -0.0333 -0.3473 0.1674 0.0561 32 FE2 1s -0.3941 0.0963 0.4719 0.6275 0.0173 -0.1771 0.0999 0.5375 -0.3482 -0.0759 33 FE2 1s 1.2726 0.2383 0.0044 -0.1659 0.3167 -0.0307 1.3709 -0.7023 1.4046 -0.2723 34 FE2 1s -4.2884 -0.4356 -0.0697 0.6462 -2.9054 -2.9602 -6.3947 15.5582 -0.5283 -0.8259 35 FE2 1s 0.1518 0.0372 -0.0267 0.0191 -0.1638 -0.1927 -0.1374 0.7039 0.7703 0.4143 36 FE2 2px -0.0018 0.0077 0.0007 -0.0034 0.0034 0.0087 -0.0007 0.0029 -0.0015 0.0003 37 FE2 2px 0.0389 -0.1678 -0.0028 0.0522 -0.0355 -0.0442 0.0082 -0.0106 0.0039 0.0009 38 FE2 2px -0.0824 0.3867 -0.0027 -0.1149 0.0842 0.0981 -0.0181 0.0277 -0.0117 -0.0003 39 FE2 2px 0.2695 -1.8142 -0.4684 0.8782 -0.5421 -0.2726 0.2868 -0.1476 0.1090 0.0012 40 FE2 2px 0.0785 -0.3623 -0.0846 0.1956 -0.4671 0.1882 0.2164 -0.0460 -0.0159 -0.0529 41 FE2 2pz 0.0000 0.0003 0.0020 0.0024 0.0042 0.0024 0.0082 -0.0278 -0.0370 0.0635 42 FE2 2pz 0.0219 -0.0199 -0.0701 -0.0854 -0.0411 -0.0055 -0.0624 0.0834 0.0905 -0.0384 43 FE2 2pz -0.0622 0.0569 0.1974 0.2500 0.1037 0.0013 0.1736 -0.1944 -0.2640 0.1440 44 FE2 2pz 1.3222 -0.0405 -0.7890 -1.1252 -0.6474 -0.1742 -0.3269 1.5947 2.9399 -0.8172 45 FE2 2pz -0.4886 -0.0746 -0.2394 -0.1637 -0.8092 -0.6281 -1.6345 3.3050 1.2226 1.3196 46 FE2 3d0 -0.0217 -0.0103 -0.0109 -0.0122 0.0061 0.0219 -0.0180 -0.0405 0.0489 -0.0022 47 FE2 3d0 0.2042 0.0745 0.0604 0.0725 -0.0489 -0.1351 0.1070 0.2671 -0.2288 0.0237 48 FE2 3d0 0.1236 -0.3140 -0.5703 -0.8745 0.0279 1.0902 -0.4704 -2.1211 4.3269 -0.3194 49 FE2 3d1+ 0.0072 -0.0123 0.0028 0.0024 0.0130 0.0327 0.0044 0.0093 0.0029 0.0034 50 FE2 3d1+ -0.0354 0.0193 -0.0342 0.0135 -0.0991 -0.1449 -0.0039 -0.0437 -0.0140 -0.0219 51 FE2 3d1+ 0.4310 -1.8386 -0.1729 0.5840 0.8617 1.1330 0.2097 0.4768 0.0365 0.1101 52 FE2 3d2+ -0.0105 0.0266 -0.0154 0.0042 -0.0175 -0.0715 -0.0112 -0.0266 0.0065 -0.0034 53 FE2 3d2+ 0.0526 -0.1500 0.0644 -0.0092 0.0937 0.4121 0.0697 0.1509 -0.0357 0.0164 54 FE2 3d2+ -0.1864 -0.0148 -0.1899 0.2032 -1.0705 -2.5528 -0.3449 -0.9017 0.1740 -0.1421 55 FE2 4f0 0.0126 0.0130 0.0306 0.0428 0.0009 -0.0002 0.0005 -0.0001 0.0238 0.0123 56 FE2 4f1+ 0.0046 -0.0317 0.0018 0.0078 0.0032 -0.0039 -0.0007 0.0008 0.0022 0.0017 57 FE2 4f2+ 0.0119 -0.0571 0.0148 0.0061 -0.0105 -0.0040 0.0004 -0.0027 0.0000 -0.0016 58 FE2 4f3+ 0.0067 -0.0150 -0.0431 -0.0581 -0.0139 0.0074 -0.0285 0.0015 0.0172 -0.0042 59 H1 1s 0.1555 0.0008 0.1709 0.0675 0.1460 -0.4062 0.1215 0.0506 -0.0310 0.0312 60 H1 1s 0.1148 -0.1845 0.1943 -0.0640 -0.2604 0.2807 0.1320 -0.0116 -0.0680 0.3325 61 H23 1s 0.2799 0.2026 0.1364 0.2784 -0.0863 0.0962 0.6128 0.2709 -0.1653 -0.0965 62 H23 1s -0.1062 0.0527 -0.3463 0.1122 0.0661 -0.2647 -0.0879 -0.1890 0.1058 1.2500 63 O1 1s 0.0296 0.7664 -0.2322 0.9647 0.0719 0.3819 0.1133 0.0290 0.0520 -0.1135 64 O1 1s 0.0943 1.8220 -0.6219 2.2261 0.2164 0.7494 0.4757 0.1785 0.0811 -0.2300 65 O1 2px 0.0842 0.0313 0.1149 0.1251 0.0358 -0.1024 0.0754 0.0233 -0.0062 0.0394 66 O1 2px -0.4624 -0.3109 -0.5083 -0.7982 -0.1925 0.5237 -0.4754 -0.1455 0.0665 -0.2570 67 O1 2px -0.3225 0.3253 -0.3027 0.3202 0.1999 0.2151 -0.1343 0.0646 0.1739 -0.6854 68 O1 2pz -0.1884 0.1250 0.0904 -0.0380 0.0253 -0.0394 -0.0128 0.0316 -0.0622 0.0061 69 O1 2pz 0.7721 -0.5553 -0.4659 0.2850 -0.1592 0.1037 0.0797 -0.1575 0.2909 -0.0293 70 O1 2pz -2.1492 0.2597 -0.0450 0.7790 -2.2157 -1.8696 -1.3970 2.4283 -2.7764 -0.2826 71 O1 3d0 -0.0247 -0.0211 -0.0584 -0.0717 -0.0424 0.0539 -0.0028 -0.0125 -0.0008 0.0046 72 O1 3d1+ -0.0741 0.0474 0.0708 -0.0689 0.0392 0.0420 -0.0155 -0.0303 -0.0468 -0.0011 73 O1 3d2+ -0.0112 -0.0088 0.0143 0.0034 -0.0557 0.0988 -0.0061 -0.0121 -0.0062 0.0285 74 O23 1s 0.5462 -0.1100 1.6572 1.0377 0.1397 -0.2779 -0.3453 -0.1902 0.0995 -0.2578 75 O23 1s 1.3725 -0.2930 3.8748 2.3036 0.2747 -0.7825 -0.3912 -0.2280 0.0885 -0.6248 76 O23 2px -0.1141 -0.0988 -0.0127 -0.1643 -0.0074 -0.0660 -0.1372 -0.0716 0.0187 -0.0533 77 O23 2px 0.5467 0.5088 0.2190 0.9080 0.1386 -0.0352 0.6645 0.3108 -0.1084 0.3314 78 O23 2px -0.3608 0.7418 -1.2933 0.3260 1.2586 -2.9869 -0.6448 -0.6146 0.2878 0.9418 79 O23 2py -0.0757 -0.0638 -0.1825 -0.2379 0.0032 0.0513 -0.1664 -0.0452 0.0304 -0.0313 80 O23 2py 0.6472 0.3019 1.2071 1.3107 -0.0860 -0.1575 1.0211 0.3367 -0.2211 0.3208 81 O23 2py 0.3814 -0.2106 -0.0397 -0.3155 -0.8684 1.6873 0.9895 0.3567 -0.3292 1.7844 82 O23 2pz -0.3483 -0.2011 -0.0151 0.1445 0.0259 -0.0011 0.0292 0.1057 -0.1121 0.0179 83 O23 2pz 1.4139 0.8861 0.1879 -0.6226 -0.0765 0.0283 -0.1512 -0.4203 0.5064 -0.0748 84 O23 2pz -3.5421 -0.7919 0.5817 0.7198 1.0943 -0.2316 -3.4276 7.1751 -5.7081 0.1045 85 O23 3d2- -0.0358 0.1052 -0.1431 0.0635 0.0827 -0.1222 -0.0760 -0.0425 0.0224 0.0652 86 O23 3d1- 0.0990 0.1226 0.0846 -0.0759 -0.0983 -0.0478 0.0066 0.0532 0.0702 -0.0083 87 O23 3d0 -0.0079 -0.0565 -0.1192 -0.1538 0.0090 -0.0376 -0.0381 -0.0290 0.0078 0.0217 88 O23 3d1+ 0.1014 -0.0561 -0.0400 0.0357 0.1677 0.0782 -0.0136 0.1100 0.0496 0.0178 89 O23 3d2+ -0.0535 0.1799 -0.2201 0.0898 0.0650 -0.0853 0.0236 0.0050 0.0181 -0.0291 90 N12 1s 0.0071 -0.0254 -0.0624 -0.0039 0.0222 0.0432 0.0696 -0.1942 -0.0803 -0.5860 91 N12 2px 0.0768 -0.0515 -0.4168 0.4401 -0.4453 0.2236 0.0192 -0.0505 -0.0299 0.0044 92 N12 2px -0.2654 0.0183 0.0680 0.0312 -1.1901 0.3977 -0.3706 0.1802 -0.3615 -0.1181 93 N12 2py 0.3818 0.0671 0.0907 0.0805 0.2887 0.0336 -0.2995 -0.0369 -0.0375 -0.1050 94 N12 2py 0.0225 -0.0305 -0.0191 -0.0580 0.8250 -0.2460 -1.2711 0.6452 -0.3703 0.1957 95 N12 2pz -0.3569 -0.0295 0.0869 -0.2890 -0.0100 -0.1135 0.5246 -0.0631 0.2038 -0.1435 96 N12 2pz -0.4659 0.1097 0.5611 -0.3243 -0.3952 -0.4354 0.8112 0.5338 0.3419 0.7154 97 N3 1s 0.0109 0.0125 0.0359 -0.0435 -0.0040 -0.0057 0.0055 -0.0850 -0.0432 -0.2478 98 N3 2px -0.0425 -0.1132 -0.1045 -0.1304 0.2907 0.0538 0.2256 -0.0541 -0.0260 -0.1640 99 N3 2px 0.1581 -0.0528 0.0585 -0.1270 0.5210 -0.0421 0.4133 -0.1996 0.2172 0.2801 100 N3 2pz 0.0271 -0.0234 0.0399 -0.0997 0.1096 -0.0255 0.0710 -0.1187 0.0106 -0.1821 101 N3 2pz -0.0566 -0.1877 -0.3450 0.2674 0.4373 0.0375 0.4766 0.5670 0.2557 0.5840 102 N45 1s -0.0445 0.0195 -0.0133 -0.0468 -0.0411 0.0139 -0.0689 0.1942 0.1209 -0.5199 103 N45 2px -0.2521 0.6154 0.0474 -0.0088 0.2188 0.4090 0.0104 0.0893 0.0615 0.0096 104 N45 2px -0.0743 0.0525 -0.0199 -0.0087 0.4850 1.0711 0.1526 -0.2959 0.3725 0.0580 105 N45 2py -0.2874 -0.0786 0.2014 0.2089 -0.1449 -0.1548 -0.0414 -0.1708 0.0524 -0.0706 106 N45 2py -0.2405 -0.1015 0.0113 -0.0077 -0.3291 -0.5700 -0.0894 -1.1992 0.8024 0.1022 107 N45 2pz -0.3891 0.2400 0.2421 0.2046 0.0020 0.0488 -0.0128 -0.3695 0.2499 0.1540 108 N45 2pz -0.9096 0.3723 0.1129 -0.0057 -0.3036 0.0795 -0.4844 0.0724 0.7063 -0.6506 109 N6 1s -0.0081 -0.0425 -0.0217 0.0018 -0.0129 -0.0363 -0.0328 0.1009 0.0531 -0.2878 110 N6 2px 0.1419 0.2616 -0.0842 -0.1912 -0.1182 -0.0205 0.0425 0.0117 -0.0655 0.0068 111 N6 2px 0.0817 0.0503 0.0019 0.0472 -0.2838 -0.5214 -0.0469 0.3999 -0.3671 -0.0456 112 N6 2pz -0.1554 -0.2626 0.0813 0.2056 0.1554 0.1231 -0.0163 -0.0869 0.1439 0.1126 113 N6 2pz -0.3028 -0.6035 0.0312 0.1998 0.2967 0.3155 -0.2496 0.1385 0.3716 -0.3265 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0003 -0.0004 -0.0003 0.0074 -0.0100 0.0015 -0.0039 -0.0013 0.0047 -0.0147 2 FE1 1s -0.0345 0.0262 -0.0278 -0.1469 0.0066 0.0009 0.0232 0.0150 -0.0430 0.0506 3 FE1 1s 0.0637 -0.0488 0.0543 0.2764 -0.0037 -0.0092 -0.0608 -0.0369 0.0971 -0.1256 4 FE1 1s -0.1957 0.1001 -0.1624 -0.5794 -0.6243 0.1222 0.5520 0.1790 -1.0984 0.4976 5 FE1 1s 1.2250 -0.3641 0.8143 5.8975 0.9291 1.7018 0.8627 0.8409 4.7576 -0.9331 6 FE1 1s 0.0255 0.0918 -0.0345 0.0471 0.4241 0.1050 0.0191 0.1362 0.3211 0.0949 7 FE1 2px 0.0200 -0.0168 -0.0214 -0.0068 -0.0004 0.0508 -0.0169 0.0324 0.0098 -0.0936 8 FE1 2px 0.0002 0.0044 0.0137 0.0012 -0.0015 0.0007 -0.0012 0.0031 0.0030 -0.0224 9 FE1 2px 0.0163 -0.0229 -0.0638 -0.0107 0.0049 0.0596 -0.0256 0.0355 -0.0002 -0.0627 10 FE1 2px 0.2303 0.1669 0.6568 0.0691 -0.1099 0.0053 0.1375 -0.2086 0.0441 0.3063 11 FE1 2px -0.4544 0.1300 -0.2577 0.0690 0.0583 -0.2419 0.0179 -0.1267 -0.1446 0.1185 12 FE1 2pz 0.0079 -0.0007 -0.0007 0.0311 -0.0580 0.0132 0.0032 0.0074 0.0434 0.0056 13 FE1 2pz -0.0048 -0.0062 0.0002 0.0045 0.0000 -0.0078 -0.0124 -0.0014 0.0092 -0.0017 14 FE1 2pz 0.0221 0.0170 0.0008 0.0195 -0.0665 0.0418 0.0473 0.0144 0.0302 0.0123 15 FE1 2pz -0.2679 -0.2356 -0.1020 -0.2351 0.6265 -0.3148 -0.4892 -0.0463 0.1792 0.1549 16 FE1 2pz -0.0764 -0.2081 -0.0293 -0.6001 -1.0967 -0.5917 -0.6493 -0.5407 -0.8343 -0.3296 17 FE1 3d0 0.0008 -0.0014 0.0037 0.0106 -0.0039 -0.0030 0.0020 -0.0022 -0.0064 -0.0019 18 FE1 3d0 -0.0004 0.0020 -0.0181 -0.0440 0.0157 0.0415 0.0190 0.0238 0.0614 0.0270 19 FE1 3d0 -0.0965 0.4277 0.0252 -0.4942 -0.1371 -1.1255 -1.0117 -0.5352 -1.7135 -0.6413 20 FE1 3d1+ -0.0201 0.0069 -0.0101 0.0006 0.0015 0.0014 -0.0043 -0.0032 -0.0024 0.0060 21 FE1 3d1+ 0.1415 -0.0427 0.0566 -0.0014 -0.0155 0.0003 0.0534 0.0519 0.0334 -0.0692 22 FE1 3d1+ -0.2250 0.3886 -0.4517 0.0175 0.1294 0.3807 0.0291 -0.9663 0.0289 -0.4800 23 FE1 3d2+ 0.0139 -0.0119 0.0005 -0.0067 0.0016 0.0081 0.0007 0.0002 0.0021 -0.0073 24 FE1 3d2+ -0.1022 0.0544 -0.0154 0.0318 -0.0062 -0.0453 -0.0435 0.0278 -0.0308 0.0735 25 FE1 3d2+ 0.3379 0.0427 0.2920 -0.0571 0.1211 -0.1956 0.6370 -1.3150 0.1822 -0.2254 26 FE1 4f0 0.0019 -0.0017 -0.0001 0.0047 -0.0090 0.0063 0.0052 0.0011 0.0045 -0.0009 27 FE1 4f1+ 0.0159 0.0100 0.0180 0.0045 -0.0016 -0.0020 0.0064 -0.0094 0.0024 -0.0081 28 FE1 4f2+ 0.0007 0.0096 -0.0065 0.0023 0.0008 0.0025 -0.0075 -0.0053 -0.0034 0.0033 29 FE1 4f3+ 0.0011 0.0033 0.0011 0.0013 0.0025 -0.0027 -0.0037 -0.0030 -0.0036 -0.0052 30 FE2 1s 0.0013 -0.0017 0.0001 0.0021 -0.0208 -0.0021 -0.0064 -0.0064 -0.0001 -0.0039 31 FE2 1s -0.0008 -0.0063 0.0155 0.0852 0.0491 0.0303 0.0506 0.0217 0.0020 0.0037 32 FE2 1s 0.0013 0.0138 -0.0307 -0.1683 -0.0903 -0.0699 -0.1211 -0.0504 0.0083 -0.0148 33 FE2 1s 0.0973 -0.1570 0.0617 0.7172 -0.4093 0.7883 1.0452 0.3902 0.5247 0.3422 34 FE2 1s -0.9111 0.1724 -0.6522 -4.9810 -2.7348 -1.7949 -1.1500 -1.1877 -4.3355 0.2770 35 FE2 1s -0.1367 -0.0548 -0.0007 -0.3328 0.1749 -0.1392 -0.0127 -0.0674 -0.4144 0.0556 36 FE2 2px 0.0179 -0.0266 -0.0030 -0.0114 0.0025 0.0318 -0.0203 -0.0155 -0.0018 0.0424 37 FE2 2px 0.0010 0.0090 -0.0080 0.0027 -0.0002 0.0041 -0.0056 -0.0020 0.0001 0.0136 38 FE2 2px 0.0178 -0.0464 0.0259 -0.0193 0.0027 0.0312 -0.0131 -0.0156 -0.0047 0.0210 39 FE2 2px 0.0121 0.3315 -0.3432 0.1417 -0.0230 0.0395 -0.1990 0.1166 -0.0537 -0.0720 40 FE2 2px -0.2375 -0.1705 0.3016 -0.0812 0.0085 0.1018 0.0255 0.2107 0.1550 -0.0748 41 FE2 2pz -0.0036 0.0055 -0.0023 -0.0181 0.0723 0.0005 -0.0045 0.0178 0.0502 0.0244 42 FE2 2pz 0.0001 -0.0025 0.0015 0.0068 0.0104 0.0066 0.0096 0.0057 0.0058 0.0099 43 FE2 2pz -0.0022 0.0128 -0.0074 -0.0386 0.0571 -0.0197 -0.0388 0.0057 0.0570 0.0034 44 FE2 2pz -0.0015 -0.2386 0.0133 0.2980 -0.6240 0.3557 0.4538 0.0245 0.0381 0.1174 45 FE2 2pz -0.4391 -0.0037 -0.1388 -1.3734 0.2973 -0.1739 0.3549 -0.0045 -1.4491 0.4786 46 FE2 3d0 -0.0017 0.0001 -0.0012 -0.0051 -0.0085 0.0012 0.0004 0.0002 0.0068 0.0015 47 FE2 3d0 0.0033 -0.0029 0.0046 0.0167 0.0364 -0.0087 0.0049 -0.0007 -0.0830 -0.0045 48 FE2 3d0 0.0980 -0.2768 0.0304 0.6546 0.0713 0.2542 -0.2284 0.0727 2.5445 0.0328 49 FE2 3d1+ 0.0159 -0.0002 -0.0150 0.0003 0.0012 -0.0011 0.0018 -0.0051 0.0019 0.0001 50 FE2 3d1+ -0.1028 0.0187 0.0812 0.0043 -0.0111 -0.0039 -0.0204 0.0641 -0.0141 0.0082 51 FE2 3d1+ 0.0035 -0.2456 -0.6886 -0.1512 0.1711 0.4490 0.0321 -0.9068 -0.0171 -0.4970 52 FE2 3d2+ 0.0120 -0.0079 -0.0111 0.0016 -0.0009 -0.0018 -0.0015 0.0005 0.0012 0.0058 53 FE2 3d2+ -0.0793 0.0373 0.0579 -0.0138 0.0061 0.0316 -0.0056 -0.0175 -0.0118 -0.0399 54 FE2 3d2+ 0.2806 0.2590 -0.1352 0.2818 -0.1479 -0.9028 0.2874 1.0561 0.1666 0.3106 55 FE2 4f0 -0.0015 -0.0012 0.0009 -0.0004 0.0050 -0.0007 -0.0008 0.0003 0.0028 0.0003 56 FE2 4f1+ 0.0078 0.0128 -0.0037 0.0052 -0.0009 -0.0064 -0.0019 0.0062 -0.0004 0.0039 57 FE2 4f2+ -0.0062 -0.0069 -0.0103 -0.0012 0.0018 -0.0003 0.0035 -0.0062 0.0001 -0.0011 58 FE2 4f3+ -0.0002 0.0002 -0.0002 -0.0013 0.0007 -0.0023 -0.0040 -0.0005 0.0066 -0.0005 59 H1 1s 0.4355 0.0130 0.0327 0.0680 -0.1638 0.2893 -0.1102 0.0591 -0.0778 0.0972 60 H1 1s -1.8024 -0.1325 -0.1717 -0.3451 0.8830 -1.5178 0.7298 -0.2827 0.4536 -0.5834 61 H23 1s -0.3904 -0.0478 -0.0132 0.0927 -0.2500 -0.0709 0.4578 0.0141 0.0538 -0.0502 62 H23 1s 1.5867 0.1828 0.0538 -0.5159 1.3422 0.5360 -2.4078 -0.0115 -0.4227 0.3695 63 O1 1s 0.0021 0.0115 -0.0081 0.0013 -0.0096 0.1083 -0.2870 -0.0084 0.0388 -0.0756 64 O1 1s 0.2388 0.0679 0.0020 0.0390 -0.1369 0.5675 -0.8766 0.0487 0.0022 -0.1173 65 O1 2px 0.0370 -0.0001 -0.0028 -0.0018 0.0097 -0.0157 -0.0062 -0.0046 0.0112 -0.0130 66 O1 2px -0.0525 0.0353 0.0374 0.0478 -0.1411 0.1833 -0.0097 0.0431 -0.0978 0.1265 67 O1 2px 1.9870 0.2002 0.1526 0.3798 -0.9929 1.6548 -1.1658 0.2109 -0.4088 0.4646 68 O1 2pz 0.0103 -0.0038 0.0180 -0.0182 -0.0040 0.0048 0.0040 -0.0265 0.0078 0.0311 69 O1 2pz -0.0505 0.0240 -0.1142 0.1326 0.0369 -0.0291 -0.0314 0.1685 -0.1104 -0.2514 70 O1 2pz -0.0760 0.2658 -0.1719 -1.1809 -0.4945 -0.7495 -0.5478 0.2626 -1.4116 0.8586 71 O1 3d0 0.0138 -0.0351 -0.0157 -0.0143 0.0059 0.0356 -0.0195 0.0080 -0.0072 -0.0032 72 O1 3d1+ -0.0072 0.0046 -0.0031 -0.0011 0.0029 -0.0095 0.0020 0.0064 0.0037 0.0056 73 O1 3d2+ -0.0010 -0.0202 -0.0082 -0.0142 0.0236 -0.0020 -0.0053 -0.0007 0.0020 -0.0036 74 O23 1s 0.0116 -0.0167 0.0169 0.0708 -0.0214 -0.3672 -0.1042 -0.1223 0.2226 -0.0727 75 O23 1s -0.1727 -0.0977 0.0274 0.2341 -0.2320 -1.0252 0.1874 -0.3083 0.6222 -0.2204 76 O23 2px -0.0243 -0.0284 -0.0124 -0.0009 -0.0092 -0.0073 0.0234 0.0014 -0.0009 0.0084 77 O23 2px 0.1455 0.1882 0.0832 0.0041 0.1187 -0.0073 -0.2101 -0.0132 -0.0047 -0.0177 78 O23 2px 1.3434 -0.0088 -0.0638 -0.2706 0.6835 0.1505 -0.7900 -0.0806 -0.2263 0.4563 79 O23 2py 0.0598 0.0309 0.0091 0.0091 -0.0134 0.0165 0.0363 0.0043 -0.0081 -0.0042 80 O23 2py -0.1793 -0.1436 -0.0419 -0.0982 0.1995 -0.0457 -0.3681 -0.0233 0.0030 0.0562 81 O23 2py 1.1842 0.2685 0.0692 -0.5675 1.3190 1.1146 -2.0858 0.2402 -0.7687 0.4114 82 O23 2pz -0.0099 0.0132 -0.0287 -0.0400 -0.0058 0.0120 0.0060 0.0291 0.0165 -0.0151 83 O23 2pz 0.0563 -0.0742 0.1982 0.2712 0.0576 -0.0750 -0.0166 -0.2105 -0.2010 0.0889 84 O23 2pz -0.5143 0.5715 -0.3585 -2.8662 -0.6261 -0.8535 -0.4584 -1.0337 -2.9797 -0.7472 85 O23 3d2- 0.0097 0.0383 0.0103 -0.0075 0.0396 -0.0117 -0.0207 -0.0013 -0.0019 0.0028 86 O23 3d1- -0.0133 -0.0056 -0.0044 0.0070 -0.0077 -0.0290 -0.0052 0.0345 -0.0183 0.0142 87 O23 3d0 -0.0159 0.0409 0.0159 0.0097 0.0071 -0.0312 0.0275 -0.0055 0.0021 0.0029 88 O23 3d1+ -0.0014 -0.0025 0.0020 -0.0128 0.0059 0.0244 0.0108 -0.0617 -0.0018 -0.0233 89 O23 3d2+ 0.0324 0.0181 0.0037 0.0141 -0.0262 0.0113 0.0015 -0.0007 0.0026 -0.0041 90 N12 1s 0.5254 -0.0783 0.3066 -1.0270 0.1441 -0.1577 0.4203 0.1079 -0.0199 0.0901 91 N12 2px 0.1220 0.2235 0.1484 0.0657 -0.0400 -0.0955 0.1873 -0.4637 0.0681 0.5137 92 N12 2px -0.2319 -0.4219 -0.1835 -0.3174 0.0480 -0.0398 -0.5199 1.3483 -0.3796 -1.1143 93 N12 2py -0.0869 -0.2708 -0.1300 -0.2140 -0.0224 0.1602 0.1083 0.4330 0.0857 0.1138 94 N12 2py 0.2455 0.5279 0.2958 -0.0171 0.1411 -0.5246 -0.2754 -1.3481 -0.5363 -0.3372 95 N12 2pz 0.1419 0.1904 0.1322 -0.0978 0.1637 -0.2490 -0.2353 -0.2322 -0.1727 -0.4695 96 N12 2pz -0.1417 -0.4172 -0.1819 -0.2377 -0.1799 0.7835 0.9089 0.8699 0.6478 1.4676 97 N3 1s -0.3458 0.7113 -0.3748 -0.2278 -0.0216 0.3927 -0.0376 -0.0634 0.0000 0.0222 98 N3 2px -0.1688 -0.1570 -0.0891 0.0168 0.0312 -0.2433 -0.2445 0.0262 -0.1674 0.2930 99 N3 2px 0.4352 0.1808 0.2844 0.1352 -0.1037 0.6390 0.7106 -0.1461 0.6198 -0.6261 100 N3 2pz -0.1159 0.0501 -0.1050 -0.0207 0.0095 -0.0634 -0.1653 0.0100 -0.0722 0.1224 101 N3 2pz -0.0146 0.0808 -0.0399 -0.1757 0.0926 0.4108 0.5450 -0.0983 0.2540 -0.1349 102 N45 1s 0.4345 -0.1014 -0.6127 0.5576 0.8006 0.0678 0.4346 -0.0076 -0.0943 -0.0104 103 N45 2px 0.0816 0.2835 0.1066 0.1415 -0.0156 -0.2220 0.1526 0.4079 -0.1624 -0.1209 104 N45 2px -0.1391 -0.5651 -0.3618 -0.1783 0.2112 0.6619 -0.3020 -1.2304 0.6038 0.1788 105 N45 2py -0.0976 -0.3197 -0.1416 -0.0228 0.1225 0.2630 0.1462 -0.2934 -0.3008 -0.0350 106 N45 2py 0.3238 0.5561 0.1818 0.3642 -0.0685 -0.6418 -0.2304 0.9737 1.1572 0.1845 107 N45 2pz -0.1862 -0.1877 0.0767 -0.0759 -0.1840 0.1869 0.2297 -0.0868 -0.5197 -0.1020 108 N45 2pz 0.2512 0.2595 0.0277 0.0608 -0.0323 -0.4862 -0.7649 0.2397 1.8379 0.2337 109 N6 1s -0.3412 0.0877 0.7323 0.2066 0.3449 0.3028 -0.0427 0.1513 -0.0487 0.0732 110 N6 2px -0.0293 -0.1383 -0.1062 -0.0855 -0.0235 -0.0005 -0.0446 -0.0850 0.1476 -0.1130 111 N6 2px 0.1369 0.2735 -0.0064 0.0665 -0.0862 -0.1586 0.1194 0.1927 -0.5981 0.2616 112 N6 2pz 0.1290 0.1826 -0.0470 0.0749 -0.1211 -0.0889 0.1194 0.1219 -0.2400 0.1274 113 N6 2pz -0.1177 -0.3260 -0.1420 -0.1815 0.0818 0.1691 -0.3854 -0.4692 0.8569 -0.3845 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0015 -0.0459 -0.0034 0.0004 -0.0068 -0.0057 -0.0122 0.0232 0.2604 0.7295 2 FE1 1s 0.0027 0.0499 -0.0044 -0.0131 -0.0383 0.0097 -0.0115 0.0189 0.2584 0.7407 3 FE1 1s -0.0042 -0.1599 0.0048 0.0283 0.0706 -0.0197 0.0033 -0.0062 -0.1583 -0.4538 4 FE1 1s -0.1718 1.4349 -0.0351 -0.1361 -0.2107 0.0191 0.0326 -0.1402 -0.2677 0.3544 5 FE1 1s -0.2777 -0.2004 0.4761 0.1542 -1.4127 -0.3986 0.6132 1.2423 8.4253 0.3315 6 FE1 1s 0.0321 -0.0895 0.0570 0.0446 -0.0874 -0.1100 0.1321 0.1311 0.9193 0.0516 7 FE1 2px -0.0001 -0.0123 -0.6976 -0.3479 0.1241 0.3603 0.8827 0.1162 -0.0215 0.0014 8 FE1 2px 0.0050 -0.0064 -0.4739 -0.2398 0.0858 0.2485 0.6119 0.0913 -0.0174 0.0011 9 FE1 2px -0.0166 0.0031 0.2742 0.1461 -0.0528 -0.1487 -0.3706 -0.0798 0.0146 -0.0005 10 FE1 2px 0.1151 -0.1402 0.3479 0.0231 -0.0099 0.1887 0.7640 0.2199 -0.0944 -0.0040 11 FE1 2px -0.0502 0.3705 -0.9054 0.1879 0.0689 -0.1943 -0.8251 3.3295 -0.2126 -0.0436 12 FE1 2pz 0.0001 0.0274 -0.0361 0.3274 1.0990 -0.4553 0.1362 -0.0492 -0.0648 -0.0095 13 FE1 2pz 0.0005 0.0076 -0.0255 0.2256 0.7613 -0.3188 0.0955 -0.0372 -0.0529 -0.0135 14 FE1 2pz -0.0016 0.0176 0.0165 -0.1373 -0.4699 0.1960 -0.0586 0.0291 0.0509 0.0232 15 FE1 2pz 0.1178 -0.2842 0.0119 0.2432 0.7469 0.0154 0.0172 -0.0636 -0.2102 0.0104 16 FE1 2pz 0.0755 -0.8049 -0.2062 -0.1468 0.2604 0.2803 -0.4273 -0.4175 -4.0103 -0.2305 17 FE1 3d0 -0.0017 0.0032 0.0007 0.0015 0.0044 0.0003 0.0009 -0.0010 -0.0009 0.0024 18 FE1 3d0 0.0177 -0.0561 -0.0070 -0.0139 -0.0330 -0.0320 0.0028 0.0117 0.0101 -0.0306 19 FE1 3d0 -0.3256 1.1354 -0.0087 -0.0997 -0.1699 0.1168 0.0000 -0.2355 -0.1674 0.0127 20 FE1 3d1+ 0.0023 0.0030 -0.0011 -0.0033 0.0014 -0.0005 -0.0031 0.0041 -0.0002 0.0001 21 FE1 3d1+ -0.0314 -0.0328 -0.0088 0.0180 -0.0081 0.0019 0.0108 -0.0262 0.0030 -0.0011 22 FE1 3d1+ 0.3594 0.0868 0.0796 0.0533 -0.0222 -0.0237 -0.0619 -0.6283 0.0578 0.0079 23 FE1 3d2+ 0.0033 -0.0016 -0.0005 -0.0011 0.0005 0.0000 -0.0004 -0.0037 0.0012 0.0000 24 FE1 3d2+ -0.0261 0.0171 0.0131 0.0016 -0.0020 0.0007 0.0048 0.0129 -0.0083 0.0006 25 FE1 3d2+ 0.4917 0.1104 -0.3701 -0.0108 0.0646 -0.0305 -0.1952 0.8022 0.0184 -0.0115 26 FE1 4f0 -0.0003 0.0015 0.0004 0.0022 0.0047 0.0033 -0.0017 0.0006 -0.0018 0.0051 27 FE1 4f1+ -0.0011 -0.0013 0.0041 -0.0010 0.0001 0.0004 0.0018 -0.0005 0.0002 -0.0001 28 FE1 4f2+ 0.0008 0.0030 -0.0011 0.0023 -0.0005 -0.0006 -0.0020 0.0040 -0.0003 0.0000 29 FE1 4f3+ -0.0006 -0.0018 -0.0005 -0.0011 -0.0030 0.0011 -0.0012 0.0002 -0.0021 0.0021 30 FE2 1s 0.0052 -0.0462 -0.0046 0.0017 0.0110 0.0067 -0.0108 0.0170 -0.1601 1.5561 31 FE2 1s -0.0147 0.0362 0.0036 0.0108 0.0207 0.0426 -0.0156 0.0134 -0.1568 1.6083 32 FE2 1s 0.0366 -0.1285 -0.0127 -0.0214 -0.0347 -0.0745 0.0165 -0.0031 0.0953 -1.0223 33 FE2 1s -0.1602 1.2233 0.0821 0.1143 0.1405 0.1804 0.0321 0.0350 0.3056 0.9596 34 FE2 1s 0.0933 0.5659 -0.4503 -0.1574 1.2508 0.7730 -0.7914 -1.1570 -8.6687 -0.7967 35 FE2 1s 0.0360 -0.1204 -0.0264 -0.0315 0.1206 0.0075 -0.0407 -0.2205 -0.7197 0.0150 36 FE2 2px -0.0942 -0.0168 -0.6315 0.9852 -0.3374 -0.0354 -0.0164 -0.2481 0.0004 0.0017 37 FE2 2px -0.0278 -0.0054 -0.4335 0.6750 -0.2322 -0.0258 -0.0170 -0.1885 0.0007 0.0014 38 FE2 2px -0.0593 -0.0096 0.2602 -0.3957 0.1382 0.0193 0.0261 0.1470 -0.0019 -0.0014 39 FE2 2px 0.5355 0.0718 0.2709 0.4976 -0.2025 -0.0041 0.2110 -0.6141 -0.0269 0.0105 40 FE2 2px -0.0786 -0.0027 -1.6171 -1.3966 0.3943 -0.1946 -1.5973 -2.3354 0.4165 0.0234 41 FE2 2pz 0.0133 -0.0195 0.1006 0.2401 0.4239 1.0899 -0.3291 -0.0122 -0.0473 0.0042 42 FE2 2pz 0.0044 -0.0022 0.0694 0.1656 0.2920 0.7602 -0.2303 -0.0095 -0.0401 0.0153 43 FE2 2pz 0.0062 -0.0235 -0.0423 -0.1016 -0.1812 -0.4741 0.1444 0.0090 0.0424 -0.0428 44 FE2 2pz -0.0180 0.3100 0.0685 0.2260 0.5066 0.5665 -0.1560 -0.0254 -0.2024 0.3012 45 FE2 2pz -0.0420 0.7575 -0.1668 -0.1336 0.3777 0.0138 -0.1924 -0.5673 -4.0313 -0.0534 46 FE2 3d0 0.0002 0.0026 -0.0004 -0.0012 -0.0027 -0.0030 0.0006 0.0006 0.0012 -0.0042 47 FE2 3d0 0.0005 -0.0428 -0.0028 0.0122 0.0442 0.0028 -0.0024 -0.0037 -0.0059 0.0095 48 FE2 3d0 0.0125 0.6910 0.1399 0.1157 -0.0013 0.1986 0.0186 0.0682 0.0164 0.2471 49 FE2 3d1+ -0.0047 -0.0004 -0.0002 0.0009 -0.0002 0.0011 0.0041 0.0011 -0.0001 0.0000 50 FE2 3d1+ 0.0366 0.0023 0.0136 -0.0086 0.0009 -0.0071 -0.0234 -0.0198 0.0001 0.0001 51 FE2 3d1+ 0.3947 0.1846 -0.3260 -0.1136 0.0401 -0.0763 -0.4061 -0.4898 0.0759 0.0054 52 FE2 3d2+ -0.0025 -0.0005 0.0016 0.0022 -0.0008 0.0003 0.0016 0.0027 0.0005 0.0000 53 FE2 3d2+ 0.0170 0.0087 0.0000 -0.0120 0.0051 -0.0027 -0.0115 -0.0111 -0.0031 0.0001 54 FE2 3d2+ 0.1945 -0.1075 -0.4599 -0.2463 0.0388 -0.0503 -0.3777 -0.6254 0.1141 0.0070 55 FE2 4f0 0.0011 -0.0021 0.0002 0.0015 0.0043 -0.0011 0.0005 -0.0004 -0.0022 -0.0031 56 FE2 4f1+ -0.0016 -0.0001 0.0022 0.0020 -0.0009 -0.0005 -0.0002 -0.0013 -0.0003 0.0001 57 FE2 4f2+ 0.0030 0.0012 0.0006 0.0029 -0.0009 -0.0005 -0.0008 0.0022 -0.0007 0.0000 58 FE2 4f3+ 0.0007 -0.0011 0.0003 0.0006 0.0008 0.0030 -0.0009 0.0003 0.0017 0.0038 59 H1 1s 0.1007 0.2454 0.0278 0.0288 -0.0224 0.0293 0.0434 -0.0143 -0.0077 0.0031 60 H1 1s -0.5872 -1.5531 -0.8056 -0.3072 0.2054 -0.2424 -0.6065 0.2783 0.1140 -0.1487 61 H23 1s -0.2083 0.4083 -0.0011 -0.0268 -0.0118 0.0351 -0.0327 -0.0169 -0.0080 0.0052 62 H23 1s 1.2709 -2.7309 0.6236 0.2961 0.0320 -0.2382 0.5420 -0.0595 -0.0008 -0.2793 63 O1 1s -0.1422 0.0762 0.1661 0.0504 -0.0192 0.0118 0.1114 -0.0430 -0.0192 -0.0467 64 O1 1s -0.3542 0.3880 0.6205 0.1674 -0.0549 0.0088 0.3858 -0.1514 -0.0706 -0.1294 65 O1 2px -0.0096 -0.0242 -0.0262 0.0100 -0.0039 0.0078 0.0089 0.0019 0.0010 -0.0143 66 O1 2px 0.1085 0.3075 0.1501 -0.0041 -0.0324 0.0566 0.0175 -0.0350 -0.0153 0.1455 67 O1 2px 0.5034 1.4953 2.1230 0.9197 -0.4648 0.4934 1.8190 -0.7667 -0.2710 0.2057 68 O1 2pz -0.0125 -0.0033 0.0036 0.0034 0.0043 0.0021 0.0049 0.0056 0.0018 -0.0031 69 O1 2pz 0.0999 0.0290 -0.0117 0.0593 0.0008 -0.0080 -0.0693 -0.0520 -0.0422 0.0347 70 O1 2pz -0.4808 0.0156 -0.2071 -0.3640 0.1691 0.0388 -0.2393 -1.7112 -0.2883 -0.1047 71 O1 3d0 -0.0096 0.0089 -0.0005 -0.0010 -0.0038 0.0087 -0.0047 0.0022 -0.0001 0.0022 72 O1 3d1+ -0.0006 0.0010 0.0022 0.0057 -0.0062 -0.0025 0.0040 0.0280 0.0016 -0.0077 73 O1 3d2+ 0.0026 -0.0247 -0.0016 0.0035 -0.0002 -0.0011 0.0057 -0.0014 0.0003 -0.0092 74 O23 1s 0.0943 0.2039 -0.1459 -0.0439 0.0145 -0.0175 -0.0876 0.0025 0.0074 -0.0950 75 O23 1s 0.1462 0.8619 -0.5615 -0.1435 0.0707 -0.1046 -0.2784 0.0190 0.0131 -0.2663 76 O23 2px 0.0056 0.0195 0.0011 0.0119 -0.0037 0.0024 0.0230 -0.0089 0.0012 0.0144 77 O23 2px 0.0233 -0.2522 -0.0663 -0.0690 0.0560 -0.0916 -0.1253 0.0647 -0.0015 -0.1454 78 O23 2px 1.3689 -1.7168 1.9294 0.9357 -0.2640 0.0763 1.8458 -0.7016 -0.0369 -0.1728 79 O23 2py -0.0262 0.0301 -0.0305 0.0051 0.0020 -0.0037 0.0040 0.0048 0.0031 0.0246 80 O23 2py 0.2629 -0.4399 0.1648 0.0401 0.0266 -0.0948 0.1089 -0.0408 -0.0225 -0.2487 81 O23 2py 0.6533 -2.5925 1.1119 0.5138 -0.0262 -0.2173 1.0358 -0.2292 -0.0414 -0.3181 82 O23 2pz 0.0247 0.0020 -0.0036 0.0024 0.0096 0.0009 -0.0061 -0.0024 0.0039 -0.0060 83 O23 2pz -0.1891 -0.0305 0.0127 -0.0432 0.0611 0.0502 0.0498 0.0165 -0.0832 0.0686 84 O23 2pz 0.5043 0.6436 -0.0005 0.2630 0.2526 0.1100 0.1205 1.2493 -1.0341 -0.2701 85 O23 3d2- 0.0045 -0.0438 0.0190 0.0012 0.0024 -0.0051 0.0044 0.0000 0.0023 -0.0156 86 O23 3d1- -0.0057 0.0042 0.0046 0.0026 0.0086 0.0071 0.0091 0.0157 -0.0102 0.0129 87 O23 3d0 0.0066 0.0139 0.0053 0.0005 -0.0085 0.0186 -0.0009 -0.0042 -0.0011 0.0047 88 O23 3d1+ 0.0092 0.0066 -0.0006 0.0180 0.0020 -0.0018 -0.0100 0.0203 -0.0045 0.0071 89 O23 3d2+ -0.0100 0.0159 0.0334 0.0089 -0.0042 0.0047 0.0181 -0.0072 0.0013 0.0092 90 N12 1s -0.0242 0.0423 -0.0275 -0.0083 -0.0342 0.0020 -0.0420 0.1496 -0.1551 -0.0058 91 N12 2px 0.2404 -0.0109 -0.1057 -0.0242 0.0139 -0.0051 -0.0312 0.1138 -0.0115 -0.0002 92 N12 2px -0.6949 0.0747 0.5116 0.1158 -0.0177 0.0536 0.2792 -0.6485 0.0291 0.0274 93 N12 2py -0.0308 -0.0953 0.0218 0.0050 0.0026 -0.0095 0.0129 0.0218 -0.0202 0.0021 94 N12 2py 0.1572 0.4523 -0.0797 -0.0139 0.1019 0.0570 0.0332 -0.1707 0.0817 0.0354 95 N12 2pz -0.1348 0.1247 -0.0148 0.0096 0.0161 0.0039 -0.0309 0.0130 -0.0944 0.0018 96 N12 2pz 0.3472 -0.4709 0.1354 -0.0057 0.0421 -0.0348 0.2621 -0.1784 0.5582 0.0233 97 N3 1s 0.0434 -0.0250 0.0150 -0.0241 -0.0281 0.0163 0.0165 -0.1575 -0.0885 -0.0029 98 N3 2px 0.0553 0.1191 -0.0344 -0.0192 -0.0047 0.0155 0.0105 0.0312 -0.0013 0.0003 99 N3 2px -0.0375 -0.4358 0.1861 0.0329 -0.0667 -0.0068 0.1218 -0.2731 -0.0087 -0.0252 100 N3 2pz 0.0398 0.0154 0.0097 -0.0127 -0.0039 0.0108 0.0154 -0.0696 -0.0572 0.0001 101 N3 2pz 0.0289 -0.0189 -0.1160 0.0705 0.0544 -0.0897 -0.1487 0.4126 0.2919 0.0082 102 N45 1s 0.0434 0.0744 -0.0481 -0.0483 0.0357 0.0206 -0.0715 -0.1090 0.1676 0.0172 103 N45 2px 0.5272 0.0265 -0.1159 -0.0234 0.0046 -0.0175 -0.0789 -0.0874 0.0278 0.0030 104 N45 2px -1.1795 0.0389 0.5788 0.2106 -0.0984 0.0399 0.4510 0.3907 -0.1484 0.0502 105 N45 2py -0.0257 -0.0355 0.0153 0.0056 0.0089 -0.0070 0.0047 -0.0011 0.0310 0.0033 106 N45 2py 0.1095 0.1785 0.0064 0.0659 -0.1362 -0.0377 0.0761 0.0443 -0.1414 0.0936 107 N45 2pz 0.2847 -0.0248 0.0114 0.0330 0.0149 0.0159 0.0019 0.0123 -0.0726 -0.0045 108 N45 2pz -0.6478 0.1309 -0.0970 -0.1822 0.0137 0.0561 -0.1112 -0.1068 0.4879 -0.0267 109 N6 1s -0.0379 0.0293 0.0752 0.0799 -0.0134 0.0269 0.0867 0.1179 0.0570 0.0072 110 N6 2px 0.2442 0.0713 -0.0405 -0.0069 -0.0019 -0.0030 -0.0420 -0.0390 -0.0116 -0.0018 111 N6 2px -0.4960 -0.2455 0.2536 0.1820 -0.0052 0.0625 0.2542 0.1878 0.0240 -0.0546 112 N6 2pz -0.3157 -0.0937 -0.0299 -0.0373 0.0231 0.0089 -0.0249 -0.0325 -0.0265 -0.0021 113 N6 2pz 0.7729 0.2877 0.2137 0.2666 -0.0976 0.0384 0.1691 0.2173 0.1777 -0.0152 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5383 -0.0160 -0.0697 2 FE1 1s -1.6066 -0.0212 -0.0900 3 FE1 1s 1.0442 0.0254 0.0830 4 FE1 1s -1.1257 -0.0366 -0.4251 5 FE1 1s 2.4981 -3.5101 6.8742 6 FE1 1s -0.0504 -0.2458 5.0697 7 FE1 2px -0.0072 0.0024 -0.0022 8 FE1 2px -0.0060 0.0023 -0.0019 9 FE1 2px 0.0054 -0.0029 0.0016 10 FE1 2px -0.0198 -0.0018 -0.0243 11 FE1 2px -0.0186 0.2305 -0.0032 12 FE1 2pz -0.0073 0.0295 -0.0027 13 FE1 2pz 0.0051 0.0246 -0.0027 14 FE1 2pz -0.0351 -0.0235 0.0048 15 FE1 2pz 0.4581 0.0384 -0.1292 16 FE1 2pz -0.7175 1.3569 -3.8700 17 FE1 3d0 0.0098 -0.0005 0.0008 18 FE1 3d0 -0.0521 0.0103 -0.0011 19 FE1 3d0 -0.4010 -0.1395 -0.2303 20 FE1 3d1+ -0.0003 0.0004 0.0000 21 FE1 3d1+ 0.0027 -0.0016 -0.0011 22 FE1 3d1+ 0.0074 -0.0560 0.0118 23 FE1 3d2+ 0.0002 -0.0004 0.0006 24 FE1 3d2+ -0.0019 0.0024 -0.0034 25 FE1 3d2+ 0.0045 0.0228 0.0308 26 FE1 4f0 0.0010 0.0013 0.0003 27 FE1 4f1+ 0.0003 -0.0004 -0.0002 28 FE1 4f2+ -0.0001 0.0002 0.0001 29 FE1 4f3+ -0.0039 0.0015 -0.0006 30 FE2 1s 0.7242 -0.0210 0.0251 31 FE2 1s 0.7695 -0.0278 0.0376 32 FE2 1s -0.5165 0.0302 -0.0408 33 FE2 1s 0.6418 -0.2423 0.3457 34 FE2 1s -2.3565 1.5349 -7.3116 35 FE2 1s 0.0498 2.1606 -4.6322 36 FE2 2px 0.0007 -0.0048 -0.0023 37 FE2 2px 0.0006 -0.0043 -0.0018 38 FE2 2px -0.0008 0.0046 0.0012 39 FE2 2px -0.0061 -0.0496 -0.0099 40 FE2 2px 0.0616 -0.0611 0.0394 41 FE2 2pz -0.0110 -0.0093 -0.0086 42 FE2 2pz -0.0043 -0.0068 -0.0080 43 FE2 2pz -0.0117 0.0026 0.0116 44 FE2 2pz 0.3512 0.1115 -0.1253 45 FE2 2pz -0.7871 1.2679 -3.8982 46 FE2 3d0 -0.0089 0.0002 -0.0019 47 FE2 3d0 0.0593 0.0083 0.0114 48 FE2 3d0 0.2888 -0.2196 0.1036 49 FE2 3d1+ 0.0000 -0.0008 0.0004 50 FE2 3d1+ 0.0000 0.0037 -0.0022 51 FE2 3d1+ 0.0080 -0.0332 0.0097 52 FE2 3d2+ 0.0002 -0.0002 0.0005 53 FE2 3d2+ -0.0015 0.0010 -0.0029 54 FE2 3d2+ 0.0232 -0.0047 0.0197 55 FE2 4f0 0.0038 -0.0004 -0.0003 56 FE2 4f1+ 0.0000 -0.0001 -0.0001 57 FE2 4f2+ -0.0001 0.0000 0.0000 58 FE2 4f3+ 0.0015 0.0009 0.0007 59 H1 1s -0.0031 -0.0077 -0.0006 60 H1 1s 0.0796 0.1446 0.0504 61 H23 1s -0.0033 -0.0130 0.0023 62 H23 1s 0.0972 0.2029 0.0342 63 O1 1s 0.0154 0.0226 0.0016 64 O1 1s 0.0382 0.0383 -0.0016 65 O1 2px 0.0058 -0.0044 0.0005 66 O1 2px -0.0589 0.0077 -0.0102 67 O1 2px -0.1263 -0.4456 -0.1361 68 O1 2pz -0.0085 -0.0006 -0.0024 69 O1 2pz 0.0935 0.0052 0.0143 70 O1 2pz -0.3812 0.1059 -0.5703 71 O1 3d0 -0.0009 0.0014 0.0004 72 O1 3d1+ -0.0210 -0.0009 0.0022 73 O1 3d2+ 0.0035 0.0012 0.0007 74 O23 1s 0.0378 0.0601 0.0173 75 O23 1s 0.1031 0.1306 0.0444 76 O23 2px -0.0054 0.0029 0.0010 77 O23 2px 0.0547 0.0011 0.0000 78 O23 2px 0.0503 0.2030 0.0887 79 O23 2py -0.0086 0.0073 0.0003 80 O23 2py 0.0862 -0.0184 0.0034 81 O23 2py 0.1009 0.5331 0.0905 82 O23 2pz -0.0166 -0.0010 -0.0051 83 O23 2pz 0.1823 0.0106 0.0316 84 O23 2pz -0.8196 0.4070 -1.1660 85 O23 3d2- 0.0066 0.0024 0.0018 86 O23 3d1- 0.0350 0.0051 -0.0044 87 O23 3d0 -0.0019 0.0016 0.0004 88 O23 3d1+ 0.0202 0.0017 -0.0015 89 O23 3d2+ -0.0030 -0.0037 0.0006 90 N12 1s -0.0483 0.1038 0.0069 91 N12 2px -0.0060 0.0256 0.0184 92 N12 2px -0.0499 -0.1532 -0.1252 93 N12 2py -0.0060 0.0374 0.0279 94 N12 2py -0.0957 -0.2266 -0.1770 95 N12 2pz -0.0155 0.0388 -0.0097 96 N12 2pz 0.0372 -0.1904 0.1589 97 N3 1s -0.0250 0.0469 -0.0058 98 N3 2px -0.0036 -0.0147 -0.0112 99 N3 2px 0.0752 0.0854 0.0939 100 N3 2pz -0.0121 0.0229 -0.0066 101 N3 2pz 0.0293 -0.0885 0.0912 102 N45 1s 0.0449 0.0623 0.0232 103 N45 2px 0.0045 0.0253 -0.0051 104 N45 2px 0.0111 -0.1588 0.0313 105 N45 2py 0.0040 0.0385 -0.0105 106 N45 2py 0.0467 -0.2408 0.0671 107 N45 2pz -0.0124 -0.0087 -0.0137 108 N45 2pz 0.0561 -0.0141 0.1694 109 N6 1s 0.0187 0.0330 0.0118 110 N6 2px -0.0023 -0.0246 0.0075 111 N6 2px -0.0313 0.1455 -0.0462 112 N6 2pz -0.0039 0.0000 -0.0099 113 N6 2pz 0.0149 -0.0219 0.0887 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9902 1.9893 1.9879 1.9872 1.9852 1.9734 1.9705 1.9704 1.9665 1.0156 1 FE1 2py 0.0676 0.0346 -0.0071 0.0799 -0.0004 -0.0077 0.0041 0.0128 0.0062 0.0003 2 FE1 2py 0.4441 0.2283 -0.0470 0.5318 -0.0028 -0.0526 0.0284 0.0882 0.0431 0.0020 3 FE1 2py 0.2297 0.1171 -0.0087 0.3030 -0.0046 -0.0198 0.0133 0.0420 0.0167 -0.0033 4 FE1 2py 0.0301 -0.0114 -0.0019 -0.0087 0.0336 0.0070 -0.0175 -0.0548 -0.0747 -0.0242 5 FE1 2py 0.1301 0.0958 -0.0902 -0.1881 -0.0554 -0.0060 0.0026 0.0027 0.0185 0.0235 6 FE1 3d2- 0.0102 0.0088 -0.0214 -0.0197 -0.0018 0.0175 0.0133 0.0442 0.0226 0.1779 7 FE1 3d2- 0.0191 0.0133 -0.0225 -0.0288 -0.0045 0.0181 0.0080 0.0263 0.0172 0.0611 8 FE1 3d2- 0.0365 -0.0076 -0.0523 -0.0407 0.0708 -0.0486 0.0017 0.0050 -0.0063 0.0084 9 FE1 3d1- 0.0115 0.0156 -0.0299 -0.0281 -0.0026 -0.0313 0.0148 0.0471 0.0142 -0.5950 10 FE1 3d1- 0.0258 0.0231 -0.0342 -0.0428 -0.0050 -0.0230 0.0079 0.0239 0.0169 -0.1889 11 FE1 3d1- 0.1134 0.0863 -0.0727 -0.1689 -0.0649 0.0037 0.0124 0.0384 0.0613 0.0613 12 FE1 4f3- 0.0003 0.0002 -0.0002 -0.0003 -0.0001 0.0000 0.0015 -0.0004 0.0000 0.0001 13 FE1 4f2- 0.0010 0.0002 0.0004 -0.0003 0.0000 -0.0011 -0.0005 -0.0019 -0.0003 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0007 -0.0033 0.0001 0.0010 -0.0004 -0.0013 0.0008 0.0002 15 FE2 2py 0.0256 -0.0800 -0.0373 0.0098 -0.0637 -0.0080 -0.0002 0.0010 -0.0174 -0.0007 16 FE2 2py 0.1685 -0.5289 -0.2479 0.0651 -0.4285 -0.0555 -0.0012 0.0067 -0.1212 -0.0053 17 FE2 2py 0.0850 -0.2692 -0.1133 0.0345 -0.2282 -0.0180 0.0009 0.0042 -0.0425 0.0036 18 FE2 2py 0.0464 -0.0200 -0.0173 -0.0435 0.0470 0.0389 0.0030 0.0317 0.1422 0.0275 19 FE2 2py 0.0105 -0.1185 -0.0659 0.0444 0.2471 -0.0340 -0.0103 -0.0267 -0.0127 -0.0236 20 FE2 3d2- 0.0018 -0.0102 -0.0201 0.0069 0.0389 0.0430 -0.0025 0.0089 -0.0955 -0.2752 21 FE2 3d2- 0.0002 -0.0162 -0.0182 0.0097 0.0452 0.0296 -0.0020 0.0029 -0.0595 -0.0702 22 FE2 3d2- 0.0637 0.0016 -0.0623 -0.0713 0.0540 0.0087 -0.0026 0.0128 -0.0275 0.0100 23 FE2 3d1- 0.0030 0.0167 0.0376 -0.0076 -0.0626 0.0562 -0.0027 -0.0174 0.0982 -0.5856 24 FE2 3d1- 0.0002 0.0268 0.0360 -0.0097 -0.0747 0.0369 0.0002 -0.0050 0.0568 -0.1285 25 FE2 3d1- 0.0277 0.0981 0.0242 -0.0785 -0.1815 0.0580 0.0035 0.0385 0.0780 0.0644 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0019 -0.0005 0.0000 0.0001 27 FE2 4f2- -0.0007 0.0012 -0.0002 0.0001 -0.0011 0.0015 0.0002 0.0011 -0.0021 0.0003 28 FE2 4f1- 0.0006 -0.0007 0.0003 0.0000 0.0002 0.0008 -0.0005 -0.0016 0.0002 0.0006 29 H23 1s -0.0443 0.0335 -0.1472 0.0377 -0.0006 0.0857 -0.0736 -0.2709 0.1470 -0.0016 30 H23 1s -0.0845 0.0122 0.0730 0.0949 -0.1153 0.0395 -0.0322 -0.1017 0.0656 -0.0028 31 O1 2py 0.0272 -0.0165 0.0032 -0.0046 0.0098 0.4528 0.3713 0.0304 -0.0673 0.0124 32 O1 2py 0.0136 -0.0120 0.0096 0.0058 -0.0024 0.3745 0.3154 0.0262 -0.0606 0.0073 33 O1 2py -0.0822 0.0093 0.0931 0.0882 -0.1117 0.0928 0.0889 0.0070 -0.0101 -0.0056 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0009 0.0038 0.0008 -0.0010 -0.0005 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0003 -0.0022 -0.0020 -0.0001 0.0005 0.0009 36 O23 1s 0.2699 -0.1799 0.5161 -0.1292 0.0418 -0.0207 -0.0226 -0.0831 0.0528 -0.0048 37 O23 1s -0.3896 0.2260 -0.5400 0.2196 -0.1353 0.0879 0.0451 0.1785 -0.0724 0.0192 38 O23 2px -0.0356 0.0193 0.0323 -0.0101 -0.0126 -0.4661 0.6486 0.0051 -0.1370 -0.0143 39 O23 2px -0.0434 0.0216 0.0235 0.0023 -0.0269 -0.3809 0.5445 0.0067 -0.1091 -0.0039 40 O23 2px 0.0138 0.0073 -0.0029 -0.0239 0.0036 -0.0919 0.1377 -0.0178 -0.0234 0.0129 41 O23 2py -0.0105 0.0035 0.0542 -0.0248 -0.0037 0.0648 -0.1935 0.6643 -0.2907 0.0017 42 O23 2py -0.0504 0.0182 0.0570 0.0165 -0.0566 0.0576 -0.1641 0.5625 -0.2421 0.0087 43 O23 2py -0.1370 0.0170 0.1718 0.1379 -0.1942 0.0287 -0.0539 0.1266 -0.0436 0.0105 44 O23 2pz -0.0382 -0.0725 -0.0446 0.0059 0.0229 -0.0326 0.1338 0.3678 0.6930 0.0559 45 O23 2pz -0.0499 -0.0934 -0.0292 0.0401 0.0603 -0.0383 0.1104 0.2961 0.5555 0.0497 46 O23 2pz 0.1034 0.1445 -0.0407 -0.1907 -0.2145 0.0526 0.0367 0.1091 0.1302 0.0704 47 O23 3d2- -0.0096 0.0062 -0.0173 0.0049 -0.0021 0.0069 -0.0074 -0.0117 0.0068 -0.0003 48 O23 3d1- -0.0014 -0.0054 0.0008 0.0019 0.0043 -0.0005 0.0010 -0.0050 0.0015 -0.0035 49 O23 3d0 0.0007 -0.0005 0.0083 -0.0015 -0.0012 -0.0023 0.0027 0.0118 -0.0127 0.0003 50 O23 3d1+ -0.0016 -0.0041 0.0002 0.0017 0.0028 0.0025 -0.0038 0.0000 0.0014 -0.0030 51 O23 3d2+ 0.0045 -0.0031 0.0102 -0.0029 0.0010 -0.0034 -0.0027 0.0115 -0.0049 -0.0004 52 N12 1s 0.0728 0.0409 -0.0552 -0.0969 -0.0059 -0.0100 0.0020 0.0051 0.0079 0.0088 53 N12 2px -0.1817 -0.1005 0.1381 0.2463 0.0120 0.0250 -0.0023 -0.0110 -0.0168 -0.0224 54 N12 2px -0.1803 -0.0968 0.1439 0.2446 -0.0010 0.0330 -0.0087 -0.0128 -0.0153 -0.0402 55 N12 2py -0.3094 -0.1712 0.2364 0.4201 0.0204 0.0417 -0.0098 -0.0214 -0.0334 -0.0463 56 N12 2py -0.3918 -0.2162 0.2923 0.5291 0.0280 0.0470 -0.0069 -0.0202 -0.0382 -0.0882 57 N12 2pz -0.2588 -0.1428 0.1967 0.3504 0.0167 0.0300 -0.0065 -0.0167 -0.0238 -0.0409 58 N12 2pz -0.3036 -0.1751 0.2261 0.4163 0.0387 0.0347 -0.0108 -0.0283 -0.0525 -0.0748 59 N3 2py 0.0024 0.0013 -0.0012 -0.0028 -0.0002 -0.0007 0.0005 -0.0021 -0.0021 -0.0036 60 N3 2py -0.0398 -0.0254 0.0208 0.0532 0.0163 -0.0041 -0.0009 0.0038 -0.0046 -0.0089 61 N45 1s 0.0158 -0.0534 -0.0404 0.0077 0.1187 -0.0130 -0.0015 -0.0043 -0.0152 -0.0111 62 N45 2px -0.0402 0.1311 0.1001 -0.0168 -0.2989 0.0318 0.0057 0.0077 0.0308 0.0279 63 N45 2px -0.0541 0.1229 0.1092 0.0019 -0.2919 0.0187 0.0068 0.0064 0.0383 0.0312 64 N45 2py -0.0688 0.2237 0.1711 -0.0291 -0.5116 0.0516 0.0047 0.0178 0.0618 0.0533 65 N45 2py -0.0909 0.2925 0.2150 -0.0379 -0.6551 0.0611 0.0056 0.0248 0.0625 0.0793 66 N45 2pz 0.0570 -0.1839 -0.1401 0.0234 0.4187 -0.0361 -0.0041 -0.0106 -0.0458 -0.0445 67 N45 2pz 0.0429 -0.2071 -0.1418 0.0504 0.4614 -0.0769 -0.0068 -0.0383 -0.0726 -0.0680 68 N6 2py 0.0005 -0.0021 -0.0013 0.0001 0.0039 -0.0018 0.0020 0.0008 0.0039 0.0023 69 N6 2py 0.0024 0.0350 0.0100 -0.0194 -0.0652 0.0138 0.0007 0.0054 -0.0042 0.0117 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0087 0.9967 0.9898 0.0216 0.0191 0.0182 0.0135 0.0092 0.0068 0.0062 1 FE1 2py 0.0003 -0.0009 0.0011 0.0076 0.0085 0.0175 -0.0001 0.0342 0.0087 0.0347 2 FE1 2py 0.0022 -0.0065 0.0080 0.0609 0.0702 0.1441 -0.0008 0.3028 0.0796 0.3245 3 FE1 2py -0.0051 0.0020 -0.0028 -0.0199 -0.0070 -0.0344 0.0006 -0.1785 -0.0664 -0.2582 4 FE1 2py 0.0103 0.0405 -0.0023 -0.0075 -0.1960 -0.3816 0.0068 -0.3351 -0.0146 -0.6182 5 FE1 2py 0.0258 -0.0374 0.0269 0.0120 0.0264 0.0160 0.0033 -0.0447 0.1290 0.0745 6 FE1 3d2- -0.5993 0.5991 0.1774 0.0818 -0.0156 -0.0250 -0.0038 -0.1707 -0.1939 0.3383 7 FE1 3d2- -0.1804 0.1746 0.0572 -0.0630 -0.0081 0.0048 0.0033 0.2256 0.2564 -0.6546 8 FE1 3d2- 0.0442 -0.0002 0.0378 0.0805 0.0230 0.0423 -0.0050 0.0549 0.1380 0.0163 9 FE1 3d1- -0.1917 0.1928 -0.5960 -0.0639 0.0342 -0.0295 0.0027 -0.1083 0.4037 0.2573 10 FE1 3d1- -0.0560 0.0525 -0.1864 0.0299 -0.0571 0.0128 -0.0034 0.1555 -0.7309 -0.5663 11 FE1 3d1- 0.0284 -0.0878 0.0300 -0.0490 0.1211 0.2071 -0.0027 0.0591 -0.0640 0.2923 12 FE1 4f3- 0.0000 0.0000 0.0001 0.0001 0.0001 0.0002 0.0098 0.0001 -0.0001 0.0003 13 FE1 4f2- -0.0004 0.0003 -0.0001 0.0048 -0.0002 0.0012 -0.0001 -0.0055 0.0035 0.0029 14 FE1 4f1- -0.0001 -0.0002 0.0002 -0.0026 0.0022 0.0059 0.0002 -0.0017 0.0130 0.0080 15 FE2 2py 0.0009 0.0016 0.0014 0.0177 -0.0053 -0.0200 0.0001 0.0316 0.0225 -0.0134 16 FE2 2py 0.0068 0.0115 0.0102 0.1425 -0.0427 -0.1638 0.0011 0.2744 0.2029 -0.1230 17 FE2 2py -0.0059 -0.0032 -0.0033 -0.0376 0.0162 0.0404 0.0016 -0.1682 -0.1534 0.0929 18 FE2 2py 0.0036 -0.0508 -0.0084 -0.3510 0.1099 0.5257 -0.0325 -0.4219 -0.3617 0.4098 19 FE2 2py 0.0326 0.0449 0.0186 0.0667 -0.0286 0.0013 -0.0096 -0.1187 0.0335 -0.0127 20 FE2 3d2- -0.5837 -0.5825 0.2702 0.0746 0.0199 0.1014 0.0010 -0.1336 0.0400 -0.2242 21 FE2 3d2- -0.1255 -0.1192 0.0638 -0.0711 -0.0194 -0.0974 -0.0006 0.2057 -0.1053 0.4181 22 FE2 3d2- 0.0459 0.0067 0.0230 -0.0559 -0.0029 -0.1301 -0.0157 0.1250 0.0886 0.1044 23 FE2 3d1- 0.2777 0.2754 0.5809 0.0707 -0.0135 0.0105 -0.0031 0.1027 -0.2336 0.0726 24 FE2 3d1- 0.0540 0.0498 0.1240 -0.0525 0.0183 -0.0125 0.0048 -0.1778 0.4572 -0.1747 25 FE2 3d1- -0.0369 -0.0924 -0.0353 -0.2446 0.0644 0.2022 -0.0264 -0.0295 -0.0758 0.2581 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0103 0.0000 -0.0001 0.0001 27 FE2 4f2- 0.0010 0.0008 -0.0002 -0.0048 -0.0001 -0.0022 0.0001 0.0090 0.0000 0.0042 28 FE2 4f1- -0.0004 0.0000 -0.0004 -0.0007 -0.0017 -0.0047 0.0002 -0.0074 0.0129 0.0036 29 H23 1s -0.0376 -0.0070 -0.0426 -0.0358 -0.5369 0.2094 -0.0056 0.1755 -0.1013 0.0107 30 H23 1s -0.0767 -0.0086 -0.0673 -0.0940 -0.6562 0.2575 -0.0170 0.1464 -0.0583 -0.0088 31 O1 2py 0.0461 0.0029 -0.0677 0.6359 -0.0683 0.1941 -0.5517 -0.2017 0.0462 -0.0032 32 O1 2py 0.0393 0.0017 -0.0640 -0.3662 0.0563 -0.1404 0.5222 0.2506 -0.1303 0.0072 33 O1 2py -0.0402 -0.0047 -0.0429 -0.1779 0.0363 -0.0571 0.3438 0.1982 -0.1574 -0.0356 34 O1 3d2- 0.0010 -0.0002 -0.0012 0.0130 0.0080 -0.0030 0.0422 0.0597 -0.1075 -0.0039 35 O1 3d1- -0.0006 0.0008 0.0006 0.0098 -0.0044 -0.0084 -0.0045 -0.0026 0.0752 -0.1514 36 O23 1s -0.0872 -0.0055 -0.0644 0.1924 -0.3489 0.1273 -0.0015 1.1073 -0.0363 0.0757 37 O23 1s 0.1326 -0.0083 0.0854 -0.1552 0.2581 -0.0169 -0.0078 0.2357 0.1059 0.1086 38 O23 2px 0.0111 0.0077 0.1068 -0.7469 -0.4613 0.0182 -0.9121 -0.0013 0.1019 0.0279 39 O23 2px 0.0192 0.0022 0.1053 0.3676 0.0539 0.1042 0.8519 -0.0970 0.0877 0.0419 40 O23 2px 0.0291 -0.0008 0.0334 0.2064 -0.0290 0.0410 0.5409 0.0127 0.0865 0.0338 41 O23 2py 0.1125 0.0205 0.0483 0.0313 -0.9544 0.4272 0.5264 -0.4246 0.2412 0.0634 42 O23 2py 0.1132 0.0089 0.0532 -0.1271 0.2175 -0.1099 -0.5024 0.3551 -0.0714 0.0566 43 O23 2py -0.0316 -0.0148 -0.0280 -0.0657 0.0485 -0.0423 -0.3324 0.4476 -0.1710 0.0031 44 O23 2pz -0.0356 -0.1830 0.0023 0.2314 -0.4460 -1.0791 -0.0100 -0.1222 -0.0819 0.2580 45 O23 2pz -0.0208 -0.1625 0.0090 -0.0667 0.2562 0.5813 0.0139 0.1392 0.1290 -0.0768 46 O23 2pz -0.0013 -0.1166 0.0095 -0.1964 0.2208 0.2612 0.0138 0.2061 0.1537 -0.0644 47 O23 3d2- -0.0028 -0.0007 -0.0044 0.0032 -0.0558 0.0194 -0.0436 0.1270 -0.1818 -0.0294 48 O23 3d1- -0.0006 0.0055 -0.0005 0.0029 -0.0113 -0.0138 0.0046 -0.0339 -0.0095 -0.1301 49 O23 3d0 0.0010 0.0020 0.0036 -0.0073 0.0368 -0.0396 0.0002 0.0982 0.2165 0.0408 50 O23 3d1+ 0.0004 0.0021 -0.0010 -0.0110 -0.0006 0.0029 -0.0104 -0.0169 -0.0929 0.1005 51 O23 3d2+ 0.0028 0.0002 0.0012 0.0124 0.0434 -0.0153 -0.0694 -0.0012 -0.0184 0.0104 52 N12 1s 0.0091 -0.0123 0.0103 0.0155 0.0053 0.0234 -0.0002 0.0357 0.0170 0.0375 53 N12 2px -0.0326 0.0389 -0.0262 -0.0354 -0.0131 -0.0473 0.0088 -0.0480 -0.0299 -0.1361 54 N12 2px -0.0522 0.0465 -0.0526 -0.0399 -0.0405 -0.0446 -0.0139 -0.0088 -0.1615 -0.1957 55 N12 2py -0.0507 0.0630 -0.0523 -0.0550 -0.0328 -0.0985 -0.0039 -0.1083 -0.1058 -0.2264 56 N12 2py -0.0993 0.1164 -0.0951 -0.0365 -0.0632 -0.0830 0.0080 0.1035 -0.2008 -0.4157 57 N12 2pz -0.0407 0.0491 -0.0452 -0.0343 -0.0221 -0.0644 0.0004 -0.0856 -0.0989 -0.1713 58 N12 2pz -0.0759 0.1042 -0.0719 -0.0227 -0.0892 -0.1374 0.0011 0.0341 -0.1277 -0.4122 59 N3 2py 0.0027 -0.0021 -0.0033 0.0032 -0.0049 -0.0080 0.0045 -0.0126 -0.0250 0.0048 60 N3 2py -0.0048 0.0173 -0.0019 0.0121 0.0058 -0.0004 -0.0080 0.0598 0.0390 -0.0355 61 N45 1s 0.0148 0.0177 0.0120 0.0314 -0.0119 -0.0243 0.0003 0.0316 0.0583 -0.0321 62 N45 2px -0.0449 -0.0494 -0.0310 -0.0667 0.0191 0.0408 0.0104 -0.0426 -0.1271 0.0936 63 N45 2px -0.0580 -0.0532 -0.0420 -0.0130 0.0111 0.0817 0.0100 -0.0216 -0.1023 0.0180 64 N45 2py -0.0748 -0.0851 -0.0569 -0.1148 0.0422 0.1022 -0.0074 -0.0912 -0.2341 0.1455 65 N45 2py -0.1157 -0.1307 -0.0822 -0.0867 0.0175 0.0719 -0.0100 0.1036 -0.1353 0.1492 66 N45 2pz 0.0605 0.0663 0.0467 0.0716 -0.0271 -0.0725 0.0009 0.0772 0.1877 -0.1079 67 N45 2pz 0.0864 0.1132 0.0621 0.2022 -0.0479 -0.1220 0.0160 -0.0554 0.1415 -0.2141 68 N6 2py 0.0016 0.0004 -0.0015 0.0010 0.0043 0.0155 0.0061 -0.0092 -0.0074 -0.0083 69 N6 2py -0.0068 -0.0180 -0.0040 -0.0321 -0.0013 -0.0368 -0.0021 0.0702 0.0179 0.0613 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0054 0.0048 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py -0.0357 -0.0023 -0.0447 -0.0307 0.0044 -0.0136 -0.0001 0.0039 0.0002 0.0310 2 FE1 2py -0.3357 -0.0244 -0.4329 -0.3057 0.0466 -0.1354 -0.0006 0.0326 0.0026 0.3373 3 FE1 2py 0.2843 0.0175 0.4129 0.3419 -0.0543 0.1565 0.0005 -0.0510 -0.0026 -0.4118 4 FE1 2py 0.4450 -0.0835 0.4989 -0.2448 -0.5441 0.2099 -0.0040 -0.1896 0.0092 0.4252 5 FE1 2py 0.1889 -0.1233 0.1481 -0.0271 0.2888 -0.0654 -0.0003 0.0360 -0.0007 0.0183 6 FE1 3d2- -0.0254 -0.3226 0.0649 0.0542 -0.0246 -0.0341 -0.0015 -0.0046 0.0004 0.1866 7 FE1 3d2- -0.0315 0.6683 -0.1118 -0.0989 -0.0473 0.0539 0.0038 0.0400 -0.0023 -0.4410 8 FE1 3d2- -0.0387 0.0551 -0.0926 0.0668 0.0015 -0.0337 -0.0023 0.0328 0.0004 0.3243 9 FE1 3d1- 0.2308 0.0306 -0.1572 -0.0383 -0.0274 0.0354 0.0000 -0.0295 0.0006 -0.1067 10 FE1 3d1- -0.5167 0.0501 0.2967 0.1123 -0.1051 -0.1216 0.0009 0.1223 -0.0036 0.2373 11 FE1 3d1- -0.0440 -0.0248 -0.0407 0.2025 0.1263 -0.0618 -0.0017 -0.0930 0.0017 -0.3882 12 FE1 4f3- 0.0001 0.0001 0.0005 -0.0002 0.0010 -0.0006 0.0057 -0.0015 -0.0553 -0.0001 13 FE1 4f2- 0.0014 0.0120 0.0018 0.0250 -0.0162 -0.0083 0.0007 0.0298 -0.0013 -0.0654 14 FE1 4f1- -0.0225 -0.0027 0.0224 0.0551 -0.0052 -0.0310 0.0004 0.0519 -0.0018 0.0649 15 FE2 2py 0.0174 -0.0431 0.0227 -0.0258 -0.0100 0.0133 0.0004 0.0097 -0.0004 -0.0107 16 FE2 2py 0.1594 -0.4023 0.2115 -0.2500 -0.0970 0.1374 0.0042 0.0919 -0.0037 -0.1171 17 FE2 2py -0.1355 0.3524 -0.2115 0.2806 0.1033 -0.1567 -0.0054 -0.1215 0.0048 0.1355 18 FE2 2py -0.2962 0.5410 -0.2782 -0.2264 0.1896 -0.4911 -0.0109 -0.3106 0.0088 -0.3148 19 FE2 2py -0.2244 0.0898 -0.1391 -0.0224 0.0117 0.3587 0.0085 0.1247 -0.0030 0.0951 20 FE2 3d2- 0.0198 -0.2148 -0.2825 0.0512 -0.0410 0.0264 0.0013 0.0101 -0.0007 -0.0766 21 FE2 3d2- 0.0491 0.4699 0.5990 -0.0849 0.0587 -0.1777 -0.0046 -0.0098 0.0010 0.1802 22 FE2 3d2- -0.0354 -0.0344 0.1634 0.0358 0.0077 0.0083 0.0023 0.0616 -0.0029 -0.1625 23 FE2 3d1- 0.3442 0.1664 -0.1497 0.0485 -0.0484 -0.0448 0.0005 0.0217 -0.0005 -0.0334 24 FE2 3d1- -0.7507 -0.3958 0.2256 -0.1457 0.1602 0.2913 0.0013 -0.0812 0.0027 0.0768 25 FE2 3d1- -0.0528 0.1180 0.0981 -0.2328 0.1107 -0.1756 0.0027 0.0497 -0.0023 -0.2602 26 FE2 4f3- 0.0004 0.0000 0.0003 -0.0004 0.0000 0.0001 -0.0603 0.0010 -0.0138 -0.0008 27 FE2 4f2- 0.0081 -0.0108 0.0023 -0.0354 0.0047 0.0301 0.0003 -0.0274 0.0014 -0.0202 28 FE2 4f1- -0.0025 0.0178 -0.0117 0.0416 -0.0125 -0.0128 0.0003 0.0320 -0.0013 0.0103 29 H23 1s 0.0921 -0.1639 -0.0782 -0.3813 0.0542 0.0682 -0.0011 -0.0381 -0.0002 -0.0601 30 H23 1s 0.0592 -0.1096 -0.0326 -0.2351 -0.0313 -0.0167 -0.0018 -0.0922 0.0016 -0.0584 31 O1 2py -0.0111 0.1698 0.1020 -0.0595 0.0047 -0.0283 0.0443 0.0599 0.0667 -0.0265 32 O1 2py 0.0191 -0.3063 -0.1887 0.1682 -0.0132 0.0462 -0.0800 -0.1020 -0.1180 0.0507 33 O1 2py 0.0364 -0.1703 -0.1198 0.0869 -0.1200 -0.1058 0.1049 0.0195 0.1389 -0.1307 34 O1 3d2- 0.0261 -0.1935 -0.1592 0.2469 -0.1108 -0.1107 0.3297 0.2876 0.4521 -0.2436 35 O1 3d1- 0.1486 0.0036 -0.1635 0.0235 0.0264 -0.1279 0.4674 -0.0389 -0.3245 0.6505 36 O23 1s 0.0416 0.0697 0.0601 0.5176 0.4555 0.4799 -0.0035 -0.6125 0.0229 0.1307 37 O23 1s 0.0236 -0.0389 0.0763 0.1808 0.4650 0.5447 -0.0043 -0.7958 0.0306 0.2195 38 O23 2px -0.0237 -0.1807 -0.0794 0.1854 -0.0653 -0.0327 0.0746 0.0445 0.1179 0.0360 39 O23 2px 0.0270 0.1022 0.0924 -0.5414 0.1602 0.1531 -0.1347 -0.1516 -0.2064 -0.0839 40 O23 2px 0.0104 0.0753 0.0744 -0.1130 0.0042 -0.0289 0.1796 -0.0744 0.2458 0.0408 41 O23 2py -0.0683 0.0541 0.0701 0.1818 -0.0999 -0.1199 -0.0411 0.1893 -0.0775 0.0075 42 O23 2py 0.0901 -0.4748 -0.2215 -0.5707 0.2458 0.3625 0.0725 -0.4550 0.1398 -0.0409 43 O23 2py 0.0978 -0.1905 -0.1182 -0.0240 -0.2307 -0.2202 -0.1120 -0.0961 -0.1417 -0.1865 44 O23 2pz -0.0566 0.2235 -0.3427 -0.0274 -0.0308 0.0282 0.0017 -0.0116 -0.0005 -0.0859 45 O23 2pz 0.5197 -0.3513 0.6210 0.0561 -0.0282 -0.0600 -0.0050 0.0104 0.0021 0.3148 46 O23 2pz 0.7288 -0.5332 0.8960 -0.0377 -0.0831 0.0622 0.0013 0.0137 -0.0011 -0.2440 47 O23 3d2- 0.0977 -0.1490 -0.1234 -0.6183 -0.0401 -0.1222 -0.3106 0.5702 -0.4833 -0.1741 48 O23 3d1- -0.3442 0.1563 -0.4711 -0.0003 0.2473 -0.2395 -0.4744 -0.0322 0.3267 0.2105 49 O23 3d0 -0.1062 0.1919 0.1672 0.2605 -0.0724 -0.2564 0.0200 1.0076 -0.0374 0.2021 50 O23 3d1+ -0.3698 0.0861 -0.0800 -0.0304 0.1117 -0.0091 0.8133 -0.0529 -0.5691 -0.6222 51 O23 3d2+ -0.0238 -0.1397 -0.1152 0.6417 -0.1026 -0.0375 -0.5587 -0.0282 -0.8048 -0.1757 52 N12 1s -0.0584 0.0222 -0.0235 -0.0265 -0.2416 0.0212 -0.0005 -0.0253 0.0006 0.0108 53 N12 2px 0.0974 0.0062 0.0507 0.0306 0.3744 -0.0286 0.0020 0.0550 -0.0023 -0.0424 54 N12 2px -0.1398 0.1397 0.0581 -0.0474 -0.6673 0.0598 0.0286 -0.1580 -0.0728 -0.0715 55 N12 2py 0.1473 -0.0260 0.1114 0.0593 0.6580 -0.0550 0.0018 0.0975 -0.0023 -0.0228 56 N12 2py -0.2740 0.2527 0.1018 -0.0697 -1.2050 0.0953 -0.0217 -0.1716 0.0496 0.0980 57 N12 2pz 0.1075 -0.0330 0.1073 0.0602 0.5365 -0.0512 0.0015 0.0787 -0.0020 -0.0075 58 N12 2pz -0.1959 0.2151 0.0757 -0.1086 -1.0046 0.0899 -0.0027 -0.0946 0.0041 0.2618 59 N3 2py -0.0100 -0.0167 0.0100 0.0013 0.0041 -0.0023 0.0005 0.0011 -0.0003 0.0234 60 N3 2py -0.0141 0.0074 0.0000 0.0025 -0.0262 -0.0036 0.0182 0.0455 -0.0454 0.1110 61 N45 1s 0.0057 -0.0587 0.0391 -0.0223 -0.0078 -0.2357 -0.0049 -0.0682 0.0018 -0.0372 62 N45 2px 0.0065 0.1527 -0.0378 0.0249 0.0170 0.3401 0.0063 0.1151 -0.0030 0.0644 63 N45 2px 0.1549 0.0911 0.0360 -0.0109 -0.0515 -0.6753 -0.1064 -0.2850 0.0117 -0.0526 64 N45 2py 0.0497 0.2548 -0.1072 0.0511 0.0248 0.5943 0.0133 0.2035 -0.0054 0.0986 65 N45 2py 0.2455 0.1699 0.1495 -0.0302 -0.0637 -1.3018 0.0233 -0.4254 0.0095 -0.2115 66 N45 2pz -0.0480 -0.2128 0.1109 -0.0525 -0.0143 -0.5009 -0.0107 -0.1711 0.0045 -0.0800 67 N45 2pz -0.1769 -0.1903 -0.1527 0.0882 0.0038 0.9917 0.0194 0.2636 -0.0066 0.2769 68 N6 2py 0.0189 -0.0043 -0.0216 0.0038 -0.0026 0.0070 -0.0003 0.0036 0.0000 -0.0058 69 N6 2py -0.0131 0.0123 0.0385 -0.0055 0.0123 -0.0442 -0.0506 0.0448 0.0002 -0.0571 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0024 0.0022 0.0021 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py -0.0047 -0.0602 0.0433 -0.0109 0.0007 0.0006 0.0076 -0.0013 0.0215 -0.0155 2 FE1 2py -0.0483 -0.6868 0.5284 -0.1285 0.0156 0.0071 0.0887 -0.0159 0.2624 -0.2283 3 FE1 2py 0.0659 0.8468 -0.6806 0.1794 -0.0119 -0.0102 -0.1267 0.0214 -0.3639 0.4230 4 FE1 2py 0.0246 -0.1706 0.5267 -0.0568 -0.2171 0.0299 0.3388 -0.0132 0.3969 -1.6230 5 FE1 2py -0.0712 -0.0441 0.0703 0.0259 -0.0477 -0.0004 0.0313 0.0049 -0.0201 -0.0521 6 FE1 3d2- -0.1072 0.1138 -0.0437 -0.0094 0.0038 0.0000 -0.0035 0.0036 -0.0479 -0.1251 7 FE1 3d2- 0.2619 -0.3597 0.1302 -0.0030 0.0080 -0.0022 -0.0106 -0.0103 0.1335 0.4997 8 FE1 3d2- -0.1384 0.1612 -0.0589 0.0387 0.0676 -0.0029 -0.0722 0.0035 -0.1188 -0.1722 9 FE1 3d1- 0.0510 0.0661 -0.0493 0.0125 -0.0071 0.0012 0.0152 -0.0004 0.0143 -0.2150 10 FE1 3d1- -0.1243 -0.2837 0.1470 -0.0730 0.0472 -0.0059 -0.0701 -0.0007 -0.0287 0.8494 11 FE1 3d1- 0.0342 -0.1471 -0.0829 0.0229 0.1067 -0.0098 -0.0718 0.0006 -0.0139 -0.5036 12 FE1 4f3- -0.0003 -0.0103 -0.0104 0.0062 0.0067 0.0505 -0.0144 0.9940 0.0617 0.0001 13 FE1 4f2- 0.0738 -0.2021 0.1613 -0.0546 0.2899 -0.0311 -0.3674 0.0447 -0.8131 -0.1160 14 FE1 4f1- -0.0603 -0.5778 -0.7272 0.3055 -0.0510 0.0042 0.0520 -0.0119 -0.0441 -0.0546 15 FE2 2py -0.0249 -0.0156 -0.0229 -0.0627 0.0314 -0.0028 -0.0289 -0.0019 0.0228 0.0110 16 FE2 2py -0.2745 -0.1689 -0.2658 -0.7388 0.3730 -0.0335 -0.3440 -0.0233 0.2789 0.1568 17 FE2 2py 0.3412 0.2163 0.3268 0.9099 -0.4947 0.0445 0.4551 0.0306 -0.3627 -0.2820 18 FE2 2py -0.3435 0.0300 -0.2745 -0.2251 0.5380 -0.0459 -0.4632 -0.0209 0.1778 0.9202 19 FE2 2py -0.0689 0.0200 -0.0722 -0.0255 0.0216 0.0004 -0.0178 -0.0031 -0.0118 0.0797 20 FE2 3d2- -0.2518 -0.0051 0.0547 0.0780 -0.0223 0.0073 0.0726 0.0048 -0.0575 0.0587 21 FE2 3d2- 0.6087 -0.0292 -0.1449 -0.2685 0.0650 -0.0194 -0.2021 -0.0151 0.1753 -0.1981 22 FE2 3d2- -0.2962 0.0245 0.0947 0.0408 -0.0641 0.0133 0.1894 0.0131 -0.0445 -0.3939 23 FE2 3d1- -0.1456 -0.0292 -0.0188 -0.0686 0.0135 0.0016 0.0146 -0.0003 0.0054 -0.0799 24 FE2 3d1- 0.3369 0.1374 0.0577 0.2901 -0.0451 -0.0023 -0.0174 0.0038 -0.0532 0.2960 25 FE2 3d1- -0.3014 -0.0340 -0.0434 0.0680 0.1238 -0.0079 -0.0308 0.0050 -0.0431 -0.0724 26 FE2 4f3- -0.0018 -0.0008 0.0005 -0.0017 -0.0066 -0.9918 0.0904 0.0515 -0.0021 0.0003 27 FE2 4f2- -0.1490 0.0464 0.0981 0.5119 0.1035 -0.0707 -0.7374 -0.0302 0.3334 -0.0594 28 FE2 4f1- -0.0494 -0.0692 0.0042 -0.2683 -0.8665 -0.0270 -0.3732 0.0091 -0.1016 0.0219 29 H23 1s 0.1310 0.0723 -0.0578 0.0816 -0.0547 0.0016 0.0173 0.0039 -0.0568 -0.0620 30 H23 1s 0.0650 0.1467 0.1524 0.0135 0.1635 -0.0001 0.0090 -0.0064 0.1692 0.3373 31 O1 2py 0.0926 -0.0256 0.0147 -0.0322 0.0295 -0.0123 -0.0260 0.0055 0.0626 -0.0336 32 O1 2py -0.1881 0.0434 -0.0411 0.0712 -0.0744 0.0185 0.0545 -0.0020 -0.1453 0.1010 33 O1 2py 0.2711 -0.0456 -0.0362 -0.0180 -0.0146 0.0230 -0.0283 -0.0319 -0.0187 0.1934 34 O1 3d2- 0.5199 -0.0317 0.0074 0.0021 0.0242 -0.0369 -0.0759 0.0168 0.1772 -0.0444 35 O1 3d1- 0.2297 0.1291 -0.1192 -0.0478 0.0767 -0.0415 -0.1312 -0.0216 -0.0237 0.1402 36 O23 1s -0.3484 0.5842 -0.0907 0.4694 -0.1454 0.0142 0.1592 0.0180 -0.2057 -0.5270 37 O23 1s -0.5732 0.7503 -0.0765 0.5751 -0.1370 0.0129 0.1699 0.0133 -0.1105 -0.8221 38 O23 2px -0.0944 -0.0681 0.0031 -0.0514 -0.0067 -0.0148 0.0029 0.0176 -0.0262 0.0133 39 O23 2px 0.2107 0.2794 0.0109 0.1876 0.0283 0.0194 0.0206 -0.0213 0.0773 -0.1854 40 O23 2px -0.1557 0.1569 0.0310 0.0911 0.0016 0.0484 0.0612 -0.0444 -0.0494 -0.3300 41 O23 2py 0.0197 -0.1675 0.0324 -0.1577 0.0536 0.0035 -0.0553 -0.0156 0.0787 -0.0369 42 O23 2py -0.0097 0.5679 -0.0572 0.4768 -0.1116 0.0033 0.1586 0.0264 -0.1571 -0.1354 43 O23 2py 0.2798 0.1847 -0.0375 0.1032 -0.0095 -0.0179 0.0472 0.0413 -0.1082 -0.1477 44 O23 2pz -0.0619 -0.0875 0.0372 0.1112 0.0476 -0.0027 -0.0177 0.0020 -0.0404 0.2912 45 O23 2pz 0.1788 0.2500 -0.0712 -0.3063 -0.1968 0.0175 0.1564 -0.0059 0.1548 -1.3251 46 O23 2pz -0.0425 -0.2510 0.3530 0.1544 -0.1871 0.0102 0.2385 0.0182 0.0138 -1.2258 47 O23 3d2- 0.3393 0.2464 -0.1305 0.2672 -0.1483 0.0319 0.0362 -0.0213 -0.1137 -0.1781 48 O23 3d1- 0.0540 0.4948 -0.5434 -0.4144 0.1680 0.0030 -0.2508 0.0190 0.0323 -0.6287 49 O23 3d0 -0.5356 0.2120 0.1049 0.0749 0.0691 0.0072 0.0737 0.0027 -0.0066 -0.0719 50 O23 3d1+ -0.2347 0.1353 -0.1743 -0.1849 0.0062 -0.0461 0.0171 -0.0407 0.0403 -0.5271 51 O23 3d2+ 0.4049 -0.1811 0.0890 -0.1495 0.1127 0.0347 -0.1154 -0.0675 0.2654 0.0503 52 N12 1s -0.0020 0.0490 -0.0340 0.0069 -0.0063 -0.0001 -0.0011 0.0010 -0.0160 0.0211 53 N12 2px 0.0242 -0.1089 0.0749 -0.0146 0.0051 0.0013 0.0034 0.0001 0.0381 -0.0553 54 N12 2px 0.0481 -0.0355 0.0337 -0.0219 -0.0049 0.0025 0.0276 0.0379 0.0620 -0.0805 55 N12 2py 0.0102 -0.1962 0.1462 -0.0331 0.0066 0.0006 0.0161 -0.0068 0.0790 -0.1674 56 N12 2py -0.0063 0.0374 0.0237 0.0125 -0.0226 0.0026 0.0366 -0.0193 0.0113 0.1111 57 N12 2pz -0.0005 -0.1542 0.0996 -0.0245 0.0086 0.0000 0.0029 -0.0037 0.0486 -0.0980 58 N12 2pz -0.0102 0.0478 0.0118 0.0007 -0.0391 0.0053 0.0359 -0.0036 0.0432 -0.0179 59 N3 2py -0.0144 -0.0025 0.0067 -0.0037 -0.0012 0.0011 0.0047 0.0014 0.0069 -0.0212 60 N3 2py -0.0439 0.0515 -0.0209 0.0241 -0.0062 0.0012 -0.0069 0.0243 -0.0417 0.1409 61 N45 1s -0.0169 0.0033 0.0111 0.0355 -0.0150 0.0010 0.0115 0.0008 -0.0145 0.0141 62 N45 2px 0.0649 -0.0138 -0.0358 -0.0829 0.0376 -0.0058 -0.0372 -0.0040 0.0382 -0.0081 63 N45 2px 0.0542 -0.0086 -0.0212 -0.0392 0.0557 -0.0363 -0.0714 -0.0050 0.0420 0.1615 64 N45 2py 0.0397 -0.0285 -0.0613 -0.1529 0.0803 -0.0061 -0.0727 -0.0046 0.0688 0.0174 65 N45 2py -0.1228 0.0173 -0.0225 -0.0118 0.0491 0.0160 -0.0453 -0.0036 0.0114 0.0395 66 N45 2pz -0.0156 0.0285 0.0434 0.1195 -0.0482 0.0045 0.0445 0.0038 -0.0491 -0.0027 67 N45 2pz 0.2112 0.0296 0.0242 0.0364 -0.0749 0.0094 0.0644 0.0011 -0.0336 -0.1175 68 N6 2py -0.0362 -0.0026 0.0001 -0.0054 0.0081 -0.0015 -0.0043 -0.0009 0.0017 0.0171 69 N6 2py -0.1070 0.0158 0.0046 0.0240 -0.0215 -0.0156 0.0424 0.0050 -0.0295 -0.1149 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0022 -0.0042 -0.0033 -0.0034 -0.0003 0.0012 -0.0016 -0.0017 0.0019 -0.0008 2 FE1 2py -0.0112 -0.0561 -0.0479 -0.0381 -0.0392 0.0428 -0.0487 -0.0509 0.0554 0.0126 3 FE1 2py 0.0228 0.0897 0.1506 0.0614 0.0676 -0.0857 0.0952 0.1038 -0.1128 -0.0104 4 FE1 2py 0.0188 0.3753 -1.6674 -0.0461 -0.1903 0.4678 -0.0028 -0.1563 0.1235 -0.1986 5 FE1 2py -0.0549 -0.0921 0.1079 -0.0572 -0.0208 0.1388 0.0414 0.0241 -0.0361 0.0309 6 FE1 3d2- 0.0314 -0.0109 0.0080 0.0385 0.0214 0.0869 0.0175 0.0134 -0.0213 0.0192 7 FE1 3d2- -0.1647 -0.0409 0.0722 -0.2040 -0.0733 -0.3536 -0.1095 -0.0834 0.1243 -0.0565 8 FE1 3d2- 0.6522 -0.1422 0.5334 0.4382 0.2611 1.0541 0.2671 0.2298 -0.3390 0.0183 9 FE1 3d1- 0.0748 0.0484 -0.0618 0.0380 -0.0088 -0.0602 0.0109 0.0140 -0.0145 -0.0221 10 FE1 3d1- -0.3217 -0.3393 0.3805 -0.2427 0.0269 0.2174 -0.1186 -0.1184 0.1368 0.0959 11 FE1 3d1- 0.4093 0.0483 1.0145 0.2575 0.1459 -1.2548 0.1366 0.3506 -0.3265 0.2488 12 FE1 4f3- -0.0001 -0.0012 0.0011 0.0004 -0.0014 -0.0016 0.0187 0.0054 0.0183 0.0023 13 FE1 4f2- 0.0042 0.0590 -0.1172 0.0189 -0.0442 -0.0080 0.0006 -0.0074 0.0049 0.0010 14 FE1 4f1- 0.0092 0.0776 -0.0790 0.0503 0.0081 0.0391 0.0069 -0.0019 0.0003 -0.0063 15 FE2 2py 0.0083 -0.0035 0.0052 0.0007 0.0006 -0.0012 -0.0018 -0.0011 0.0017 -0.0033 16 FE2 2py 0.1639 -0.0561 0.0500 0.0290 -0.0203 -0.0730 -0.0428 -0.0265 0.0288 0.0946 17 FE2 2py -0.3130 0.0640 -0.1243 -0.1015 0.0300 0.1437 0.0914 0.0557 -0.0640 -0.1679 18 FE2 2py 1.4793 0.7976 0.8478 1.2073 -0.1312 -0.5589 -0.0943 0.0808 -0.0764 0.4833 19 FE2 2py -0.0116 -0.1686 -0.0485 -0.0431 -0.1295 -0.1532 0.0687 0.0880 -0.1559 0.4176 20 FE2 3d2- 0.1115 -0.0109 -0.0451 0.0210 0.0927 -0.0565 0.0137 0.0229 -0.0234 0.0103 21 FE2 3d2- -0.4903 -0.0724 0.1687 -0.1778 -0.3562 0.2217 -0.0800 -0.1142 0.1224 0.0004 22 FE2 3d2- 0.3580 -0.3134 -0.7505 0.1095 1.2862 -0.6416 0.2641 0.2997 -0.3142 -0.4103 23 FE2 3d1- -0.2378 -0.0666 0.0166 -0.0257 0.0359 -0.0470 -0.0142 -0.0043 0.0088 0.0325 24 FE2 3d1- 0.9590 0.4408 -0.0817 0.2442 -0.1268 0.1826 0.1109 0.0740 -0.1031 -0.1385 25 FE2 3d1- -0.5283 0.2261 0.8008 0.9365 0.7314 -1.2229 -0.3217 -0.0830 0.2003 -0.1225 26 FE2 4f3- -0.0003 0.0001 -0.0011 -0.0003 -0.0008 0.0001 -0.0089 -0.0090 -0.0140 0.0016 27 FE2 4f2- -0.0892 -0.0866 -0.0364 -0.0753 0.0411 0.0117 0.0091 0.0054 -0.0063 -0.0007 28 FE2 4f1- 0.0480 0.0814 -0.0062 0.0749 0.0181 -0.0199 0.0022 0.0071 -0.0057 -0.0002 29 H23 1s -0.0383 1.3855 0.2497 -1.1106 0.3752 0.0505 0.3378 0.2842 -0.3365 0.0954 30 H23 1s -0.7835 1.0949 -1.1291 2.5808 -0.5071 0.1662 0.6279 0.5863 -0.7263 -0.5697 31 O1 2py 0.0619 0.0466 -0.0425 0.0843 0.2794 0.0427 -0.1175 0.0678 0.1067 -0.2304 32 O1 2py -0.1878 -0.1703 0.1574 -0.3020 -0.7177 -0.1099 0.2942 -0.1423 -0.2800 0.6745 33 O1 2py -0.3822 0.1370 0.1245 -0.2948 0.0449 -0.0197 -0.4483 0.2659 0.4825 -0.7531 34 O1 3d2- 0.1029 0.0855 -0.0594 0.0996 -0.0564 -0.0261 -0.0182 -0.0733 0.0289 -0.0032 35 O1 3d1- 0.0640 0.0106 0.0377 0.0282 0.0461 -0.1000 0.0211 0.0249 0.0286 0.0004 36 O23 1s 1.2260 0.3696 -0.2875 0.2714 -0.0253 -0.1901 -0.6377 -0.5882 0.7090 -0.0716 37 O23 1s 1.9978 0.7470 -0.4722 0.3330 -0.0901 -0.4349 -1.4634 -1.3595 1.6426 -0.0763 38 O23 2px -0.0539 -0.3402 0.1745 -0.3566 -0.2305 -0.0317 -0.1964 0.1281 0.1252 0.2724 39 O23 2px 0.4125 1.3882 -0.6438 1.1131 0.6624 0.1158 0.5902 -0.1979 -0.4282 -0.8484 40 O23 2px 0.4791 0.1264 -0.3059 0.4318 0.1330 0.1841 -0.1176 1.1511 -0.1972 0.5280 41 O23 2py 0.0442 -0.4875 0.2676 -0.4210 0.2438 -0.0219 -0.1629 -0.3120 0.2198 -0.0386 42 O23 2py 0.3099 2.0484 -0.9212 1.2578 -0.4894 0.0923 0.6355 0.9611 -0.7939 0.0143 43 O23 2py 0.1117 0.5152 -0.0748 0.2691 0.7151 0.1679 0.4696 -0.2336 -0.3817 -0.9606 44 O23 2pz 0.2116 0.1413 0.5339 0.1913 0.0140 -0.0379 -0.0608 -0.0109 0.0321 -0.0565 45 O23 2pz -0.8620 -0.4259 -1.8032 -0.6705 -0.0858 0.2457 0.1773 -0.0006 -0.0707 0.1042 46 O23 2pz -0.5318 0.2243 0.6005 0.2108 0.8377 -0.9821 -0.2308 -0.0830 0.2813 -0.9995 47 O23 3d2- 0.4887 -0.5784 -0.1113 0.3462 -0.2089 -0.0442 -0.1274 -0.0553 0.1108 0.0366 48 O23 3d1- -0.3054 -0.0108 -0.0323 -0.0077 -0.0082 0.0282 -0.0316 -0.0242 -0.0203 -0.0468 49 O23 3d0 0.0879 0.6138 -0.0485 -0.1168 -0.0515 -0.0031 0.1058 0.0910 -0.1140 0.1159 50 O23 3d1+ -0.2484 -0.0242 -0.0554 -0.0356 -0.0598 0.1272 0.0478 0.0138 0.0664 -0.0236 51 O23 3d2+ -0.1658 0.4298 -0.0138 -0.0878 0.0374 -0.0004 -0.0166 0.0658 0.0123 -0.0093 52 N12 1s -0.0308 0.0034 0.0029 -0.0211 -0.0178 -0.0172 -0.0105 -0.0018 0.0002 0.0008 53 N12 2px 0.0549 -0.0197 0.1367 0.0844 0.1558 0.4684 -0.4885 0.2523 -0.4304 0.2222 54 N12 2px -0.1358 0.0985 -0.2386 -0.0906 -0.0484 -0.1320 -0.5320 0.0446 -0.2577 0.2692 55 N12 2py 0.0865 0.0248 -0.1152 0.0327 0.0691 0.1415 0.2416 -0.2475 0.3636 0.1896 56 N12 2py -0.1673 0.0700 -0.4036 -0.1384 0.0133 0.0481 0.0516 -0.3334 0.5196 0.0948 57 N12 2pz 0.0776 -0.0949 0.2916 -0.0110 -0.1154 -0.4910 0.1337 0.2461 -0.2851 -0.3528 58 N12 2pz -0.1433 0.0001 -0.2417 -0.0957 -0.2000 0.1090 -0.0088 -0.0399 0.0237 -0.4451 59 N3 2py -0.0120 0.0509 -0.2455 -0.0866 -0.1167 -0.2038 -0.4634 -0.0286 -0.0166 -0.1627 60 N3 2py 0.0258 -0.0174 -0.0767 -0.0230 0.0400 0.2301 -0.3513 -0.0667 -0.0387 -0.2542 61 N45 1s -0.0298 0.0035 0.0112 -0.0219 -0.0311 0.0083 0.0032 0.0028 0.0030 -0.0125 62 N45 2px 0.0358 -0.0750 -0.1587 -0.0249 0.2736 -0.1564 0.0739 0.6336 0.2911 0.3147 63 N45 2px 0.0464 0.1374 0.1909 -0.0167 -0.3646 0.1844 -0.0079 0.3651 0.3836 0.4247 64 N45 2py 0.1348 0.0475 0.0476 0.1092 0.1138 -0.1272 -0.1276 -0.3762 -0.1236 0.2279 65 N45 2py -0.1416 0.1698 0.3624 0.2385 -0.1012 -0.1034 -0.2835 -0.4139 0.0615 0.2255 66 N45 2pz -0.0836 0.1506 0.1657 0.2458 0.2072 -0.3124 -0.2175 -0.1056 0.1837 0.4686 67 N45 2pz 0.0134 -0.0857 -0.1929 -0.1906 -0.0891 0.2337 0.0156 0.0172 -0.0542 0.5950 68 N6 2py 0.0406 0.0856 0.1538 0.0666 -0.2043 0.1159 -0.1170 0.1525 0.4122 -0.1798 69 N6 2py -0.1002 -0.0425 0.0138 0.1247 0.2530 -0.1700 -0.0467 0.1628 0.2976 -0.2818 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 0.0050 -0.0015 0.0092 -0.0068 0.0033 0.0049 0.0068 -0.0322 -0.0166 2 FE1 2py -0.0118 -0.1063 0.0168 -0.2169 0.0692 -0.0119 -0.0001 -0.0060 0.0065 0.0109 3 FE1 2py 0.0194 0.1966 -0.0289 0.4931 -0.1571 0.0282 0.0062 0.0160 -0.0436 -0.0490 4 FE1 2py -0.1180 -0.8202 0.6102 -2.2463 0.9921 0.1271 0.0528 -0.2249 0.1265 0.4729 5 FE1 2py -0.0977 -0.6273 0.0646 -0.5745 0.4535 0.5006 -0.2077 0.2958 0.3776 -0.2907 6 FE1 3d2- 0.0089 0.0303 -0.0076 -0.0268 -0.0499 0.0609 -0.0009 -0.0019 0.0182 -0.0026 7 FE1 3d2- -0.0480 -0.1759 0.0175 0.1503 0.2805 -0.3668 0.0082 -0.0003 -0.1024 0.0149 8 FE1 3d2- 0.1294 0.4621 0.1714 -0.0378 -2.1924 2.1427 0.0066 0.1632 0.0708 -0.1794 9 FE1 3d1- 0.0031 0.0245 -0.0020 0.0169 0.0278 -0.0350 -0.0077 0.0117 0.0167 -0.0088 10 FE1 3d1- -0.0206 -0.1545 -0.0036 -0.0679 -0.1860 0.1497 0.0421 -0.0609 -0.1096 0.0390 11 FE1 3d1- -0.0236 0.0269 -0.6176 2.1595 1.1912 -0.9266 -0.0542 -0.0856 0.3748 -0.4014 12 FE1 4f3- -0.0229 0.0057 -0.0013 -0.0018 -0.0018 0.0007 -0.0206 -0.0058 -0.0023 0.0015 13 FE1 4f2- 0.0082 0.0171 -0.0131 -0.0637 0.0164 -0.0040 -0.0035 0.0113 -0.0060 0.0058 14 FE1 4f1- -0.0003 -0.0025 0.0026 -0.0472 -0.0009 -0.0041 0.0056 -0.0189 0.0032 0.0109 15 FE2 2py -0.0011 -0.0060 0.0096 -0.0029 0.0090 0.0050 0.0011 0.0130 -0.0335 0.0005 16 FE2 2py 0.0350 0.0966 -0.1942 0.0416 -0.0767 -0.0171 0.0000 -0.0073 0.0042 -0.0099 17 FE2 2py -0.0684 -0.1789 0.4375 -0.0834 0.1802 0.0362 0.0033 0.0261 -0.0415 0.0334 18 FE2 2py 0.2791 0.7408 -1.9545 0.9030 -1.0494 0.0889 0.0345 -0.2654 0.1711 -0.3727 19 FE2 2py 0.1922 0.5504 -0.5154 0.1770 -0.3505 0.4844 -0.0124 0.3269 -0.0632 0.3474 20 FE2 3d2- -0.0013 -0.0311 -0.0287 -0.0085 0.0520 0.0597 -0.0010 0.0006 0.0133 0.0115 21 FE2 3d2- 0.0101 0.1594 0.1581 0.0211 -0.2757 -0.3463 0.0071 -0.0140 -0.0748 -0.0644 22 FE2 3d2- -0.0043 -0.2721 -0.2333 0.0563 2.2248 1.8744 -0.0468 0.3634 -0.0673 0.2805 23 FE2 3d1- 0.0080 0.0169 -0.0231 0.0060 0.0299 0.0219 0.0022 -0.0079 -0.0091 -0.0161 24 FE2 3d1- -0.0475 -0.1286 0.0963 -0.0115 -0.1874 -0.0785 -0.0133 0.0377 0.0767 0.0853 25 FE2 3d1- 0.1937 0.1852 -2.1097 0.7871 1.0219 0.6612 -0.0676 0.2590 -0.3536 -0.5648 26 FE2 4f3- -0.0245 0.0053 -0.0009 -0.0002 -0.0011 0.0004 0.0180 0.0061 0.0040 -0.0017 27 FE2 4f2- -0.0015 0.0171 0.0559 0.0071 0.0175 -0.0010 0.0037 -0.0106 0.0037 0.0080 28 FE2 4f1- 0.0017 0.0002 -0.0319 0.0045 -0.0050 -0.0052 0.0028 -0.0146 0.0059 -0.0063 29 H23 1s 0.0130 0.1593 0.0595 0.1435 0.0280 0.6735 -0.2082 0.4596 0.4144 0.0644 30 H23 1s -0.0895 -0.3774 0.5334 0.3105 -0.0067 -0.8331 0.9561 -2.0284 -1.6986 -0.2086 31 O1 2py -0.2033 0.0897 -0.0423 -0.0416 -0.0476 -0.0338 -0.0096 0.0335 -0.0035 -0.0023 32 O1 2py 0.5325 -0.2644 0.2198 0.2158 0.1560 -0.0460 0.0442 -0.1752 0.0509 0.0163 33 O1 2py -1.5127 0.3586 0.5280 0.4960 -0.1867 -2.2653 0.0408 -0.1240 -0.2163 -0.1000 34 O1 3d2- 0.1209 -0.0149 -0.1432 -0.1369 -0.0033 0.0979 -0.0112 0.0279 -0.0086 -0.0007 35 O1 3d1- 0.0037 -0.0123 -0.0760 0.0768 0.1224 -0.0055 -0.0469 -0.0122 -0.0111 0.0078 36 O23 1s 0.1223 0.1013 -1.1892 -1.1560 -0.1516 -0.5577 -0.0608 0.0436 -0.0058 -0.0289 37 O23 1s 0.2938 0.2511 -2.8739 -2.7736 -0.3485 -1.1636 -0.2893 0.4128 0.1669 -0.0617 38 O23 2px -0.3221 0.0156 -0.0196 0.0109 0.0403 -0.0159 0.0200 -0.0521 -0.0125 -0.0036 39 O23 2px 0.8926 -0.0161 -0.1082 -0.2036 -0.1426 0.2868 -0.0574 0.1702 -0.0205 0.0104 40 O23 2px -2.1871 0.2686 -0.3646 -0.1904 0.1458 2.1020 0.5595 -1.0701 -0.6420 -0.0351 41 O23 2py 0.1968 -0.0003 -0.0313 -0.0465 -0.0252 -0.1371 0.0062 -0.0250 -0.0261 -0.0093 42 O23 2py -0.5211 0.0081 0.0029 0.0243 0.0668 0.5283 0.0274 -0.0392 0.0700 0.0407 43 O23 2py 1.1889 -0.2825 1.1012 0.8390 -0.1248 -1.2317 0.9803 -2.2153 -1.6658 -0.1947 44 O23 2pz -0.0833 -0.4315 -0.1153 0.1300 -0.0813 0.0229 -0.0014 -0.0003 0.0117 -0.0291 45 O23 2pz 0.2272 1.2431 0.6677 -0.8071 0.4944 -0.0942 0.0124 0.0144 -0.0562 0.2015 46 O23 2pz -0.8120 -4.1176 -0.0154 -0.3028 3.7047 0.0042 -0.1582 0.1243 0.2014 0.0458 47 O23 3d2- -0.0941 -0.0209 -0.0594 -0.0642 0.0075 -0.1067 -0.0012 -0.0066 0.0280 0.0055 48 O23 3d1- -0.0337 -0.1415 0.0761 -0.0966 0.1307 -0.0004 0.0390 0.0218 0.0204 -0.0067 49 O23 3d0 -0.0012 -0.0098 -0.0108 -0.0083 0.0092 -0.0981 -0.0038 -0.0369 0.0775 0.0137 50 O23 3d1+ -0.0097 -0.0676 0.1335 -0.1471 -0.0687 0.0079 -0.0844 -0.0253 -0.0016 0.0010 51 O23 3d2+ -0.1468 0.0572 -0.1600 -0.1286 -0.0080 0.1886 -0.0076 0.0408 -0.0219 -0.0065 52 N12 1s 0.0068 0.0203 -0.0282 0.0884 -0.0055 0.0293 0.2619 -0.2069 -1.0247 0.7374 53 N12 2px 0.2376 0.0519 -0.0906 0.0087 0.3099 -0.1548 -0.5868 0.1535 -0.2596 0.0046 54 N12 2px 0.2944 -0.0650 -0.1729 0.0633 0.9252 -0.7856 0.8825 -0.3200 0.3008 0.0826 55 N12 2py -0.1544 -0.1292 -0.0582 0.4857 -0.0368 0.1590 0.2875 0.1845 -0.0856 -0.0032 56 N12 2py -0.2195 -0.3062 -0.0097 -0.1033 0.2021 -0.0433 -0.3467 -0.3602 -0.0741 0.2216 57 N12 2pz 0.0258 0.1545 0.1328 -0.3839 -0.1916 0.0409 0.1383 -0.3980 0.0399 0.2054 58 N12 2pz 0.0481 0.2629 0.2590 -0.9693 -0.6522 0.1372 -0.1198 0.5161 -0.3077 -0.1006 59 N3 2py 0.0996 -0.1834 0.0822 0.3006 -0.2703 0.2129 -0.2732 -0.2637 0.1075 0.0397 60 N3 2py 0.1320 -0.1998 0.1787 -0.0659 -0.6786 0.6294 0.3839 0.4583 -0.1836 -0.0401 61 N45 1s -0.0063 -0.0354 0.0617 -0.0339 0.0329 0.0413 0.0663 -0.2477 -0.6202 -1.2010 62 N45 2px 0.3059 -0.2723 0.0629 -0.1018 -0.2977 -0.1191 0.4053 0.4982 -0.1333 -0.1290 63 N45 2px 0.3045 -0.2412 0.1452 -0.1375 -0.8822 -0.6435 -0.5687 -0.9252 0.2131 0.0784 64 N45 2py -0.1897 0.1955 0.5205 -0.1034 0.1093 0.1856 -0.2969 -0.0157 -0.1629 -0.0643 65 N45 2py -0.1171 0.3722 -0.0651 0.0396 -0.2120 -0.0758 0.4459 -0.0668 0.1660 -0.1859 66 N45 2pz 0.0168 0.1012 0.4581 -0.1615 -0.1314 -0.0028 -0.1096 0.4389 -0.1560 0.1677 67 N45 2pz -0.0232 0.1185 0.9984 -0.3136 -0.4968 -0.0368 0.1708 -0.6350 0.3733 0.0442 68 N6 2py 0.2222 0.2327 0.2313 0.0451 0.3220 0.1738 0.3147 -0.1426 0.2260 -0.0041 69 N6 2py 0.2659 0.3004 -0.1255 0.1475 0.6545 0.5146 -0.4811 0.3190 -0.3929 -0.0257 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0175 0.0404 0.0230 0.0916 -0.0551 0.1441 -0.2175 1.1434 -0.4116 2 FE1 2py -0.0003 0.0040 0.0041 0.0235 -0.0087 0.0958 -0.1486 0.7821 -0.3015 3 FE1 2py -0.0224 0.0424 0.0192 0.0620 -0.0575 -0.0560 0.0881 -0.4574 0.2164 4 FE1 2py 0.0309 0.0458 -0.0639 -0.4792 0.3904 -0.6624 -0.0722 0.3500 -0.5510 5 FE1 2py 0.0654 -0.1791 -0.0805 -0.0449 -0.0106 1.9148 0.9143 -0.9305 -2.7529 6 FE1 3d2- -0.0008 -0.0013 0.0000 -0.0058 0.0002 0.0015 0.0014 -0.0014 -0.0030 7 FE1 3d2- 0.0143 -0.0184 -0.0251 0.0478 0.0047 -0.0015 -0.0016 0.0132 0.0146 8 FE1 3d2- -0.2537 0.6366 1.3173 -0.2999 -0.4703 -0.5307 -0.1913 0.0998 0.6690 9 FE1 3d1- -0.0024 0.0008 -0.0040 -0.0015 0.0027 0.0033 -0.0023 -0.0025 -0.0027 10 FE1 3d1- 0.0211 -0.0166 0.0627 0.0072 -0.0283 -0.0052 0.0142 0.0231 0.0246 11 FE1 3d1- -0.1424 0.0283 -1.1330 0.7761 -0.0803 -0.2787 -0.0563 0.0614 0.6689 12 FE1 4f3- 0.0169 0.0083 -0.0005 -0.0003 0.0002 0.0003 -0.0006 0.0004 0.0012 13 FE1 4f2- 0.0038 -0.0065 0.0088 -0.0038 0.0026 -0.0019 -0.0035 0.0026 0.0023 14 FE1 4f1- 0.0018 -0.0014 -0.0094 0.0032 -0.0005 -0.0024 -0.0021 -0.0008 -0.0007 15 FE2 2py -0.0105 0.0300 -0.0142 -0.0855 -0.0510 0.1542 1.1203 0.3368 0.3944 16 FE2 2py -0.0038 0.0078 -0.0037 -0.0227 -0.0097 0.1048 0.7656 0.2308 0.2906 17 FE2 2py -0.0047 0.0219 -0.0102 -0.0572 -0.0488 -0.0661 -0.4461 -0.1343 -0.2123 18 FE2 2py -0.1310 0.2006 0.0312 0.4890 0.3523 -0.5988 0.3451 0.0841 0.5537 19 FE2 2py -0.0852 0.0650 0.1086 0.1080 0.0527 1.9398 -1.2391 0.4207 2.7379 20 FE2 3d2- -0.0019 0.0011 -0.0021 0.0064 -0.0001 0.0008 -0.0026 0.0009 0.0042 21 FE2 3d2- 0.0199 -0.0264 0.0266 -0.0457 0.0102 0.0032 0.0156 0.0035 -0.0207 22 FE2 3d2- -0.3104 0.6143 -1.1602 0.2690 -0.5544 -0.5718 0.2027 -0.1531 -0.7093 23 FE2 3d1- 0.0029 -0.0052 -0.0059 -0.0025 -0.0053 -0.0014 0.0022 0.0023 -0.0057 24 FE2 3d1- -0.0158 0.0280 0.0703 0.0112 0.0379 -0.0007 -0.0184 -0.0191 0.0372 25 FE2 3d1- -0.1298 0.0953 -1.0539 0.7829 -0.0197 0.2837 -0.0758 0.0096 0.6453 26 FE2 4f3- 0.0169 0.0073 -0.0001 0.0001 0.0005 -0.0002 -0.0003 0.0002 0.0008 27 FE2 4f2- -0.0013 0.0043 0.0063 -0.0027 -0.0016 0.0007 -0.0030 0.0018 0.0014 28 FE2 4f1- 0.0003 -0.0001 0.0051 -0.0024 0.0006 -0.0012 0.0012 -0.0015 0.0019 29 H23 1s 0.2145 -0.5905 -0.0290 -0.0388 -0.2289 0.0836 -0.0484 -0.0221 0.0367 30 H23 1s -1.2407 3.2538 0.1625 0.1832 1.2626 -1.8219 0.1701 -0.0127 -0.1708 31 O1 2py 0.0017 -0.0082 0.0048 -0.0023 0.0101 -0.0183 0.0004 0.0038 0.0031 32 O1 2py -0.0393 -0.0014 -0.0232 0.0082 -0.0600 0.1547 -0.0131 -0.0338 -0.0130 33 O1 2py 0.5641 -0.1064 -0.0469 0.0159 0.5526 -1.0210 0.0780 0.1552 0.0386 34 O1 3d2- -0.0204 -0.0152 0.0039 -0.0014 0.0064 0.0243 0.0026 0.0041 -0.0011 35 O1 3d1- -0.0064 0.0034 -0.0445 0.0140 -0.0033 -0.0007 0.0086 -0.0054 0.0014 36 O23 1s 0.1638 -0.3584 -0.0179 0.0033 0.3316 0.3560 -0.0026 0.0229 0.0194 37 O23 1s 0.6456 -1.5005 -0.0785 -0.0170 0.8433 1.2697 0.0204 0.1513 0.0727 38 O23 2px 0.0003 -0.0006 -0.0073 0.0012 -0.0182 0.0260 0.0135 0.0174 -0.0040 39 O23 2px -0.1264 0.1169 0.0428 -0.0022 0.1753 -0.2479 -0.0207 -0.0272 0.0088 40 O23 2px -0.1523 2.5270 0.0773 0.0972 0.0016 -1.7295 0.1498 0.0612 -0.0969 41 O23 2py 0.0146 -0.0218 -0.0018 -0.0026 -0.0127 0.0088 0.0240 0.0383 -0.0011 42 O23 2py -0.1077 0.3244 0.0152 0.0240 0.1930 -0.1179 -0.0631 -0.1162 -0.0043 43 O23 2py -1.5681 2.9186 0.1492 0.0876 1.0472 -5.0614 0.4307 0.4149 -0.1461 44 O23 2pz -0.0021 -0.0072 0.0451 0.0563 -0.0016 0.0027 -0.0035 0.0012 0.0168 45 O23 2pz 0.0180 0.0249 -0.2860 -0.4623 0.0145 -0.0060 -0.0866 0.0561 -0.1536 46 O23 2pz 0.0799 -0.3491 -0.9163 1.5946 -0.1133 -0.0896 0.8494 -0.5300 -2.5623 47 O23 3d2- 0.0211 0.0099 -0.0021 0.0024 0.0074 0.0193 -0.0042 -0.0057 0.0012 48 O23 3d1- 0.0103 -0.0180 -0.0096 -0.0017 -0.0011 -0.0023 0.0217 -0.0123 -0.0419 49 O23 3d0 0.0229 -0.0579 -0.0099 -0.0012 0.0260 -0.0027 -0.0009 0.0025 0.0028 50 O23 3d1+ 0.0023 -0.0131 0.0453 -0.0187 0.0002 0.0001 0.0014 -0.0003 -0.0243 51 O23 3d2+ 0.0414 0.0160 0.0021 0.0005 0.0052 0.0177 0.0050 0.0081 -0.0002 52 N12 1s 0.3477 -0.5094 0.1505 -0.1201 0.0354 0.1441 0.0717 -0.0902 -0.2505 53 N12 2px 0.4452 0.2350 0.3728 -0.0309 -0.0758 -0.0321 -0.0072 -0.0034 -0.0028 54 N12 2px -0.7462 -0.5403 -1.1387 0.1531 0.2703 0.0230 -0.0126 0.0900 0.0485 55 N12 2py -0.2268 -0.1635 -0.0158 -0.3833 0.3895 0.0906 0.0183 0.0028 -0.1205 56 N12 2py 0.4674 0.1979 0.0857 0.7948 -0.8197 -0.6562 -0.1526 0.1626 0.5782 57 N12 2pz 0.0587 -0.1236 -0.2689 0.4143 -0.3752 0.0798 0.0378 -0.0411 -0.0479 58 N12 2pz -0.0463 0.2290 0.8670 -1.1256 0.8263 -0.5079 -0.2350 0.2911 0.3519 59 N3 2py 0.2684 0.0769 -0.3566 -0.1408 0.2573 0.0759 0.0081 0.0087 -0.0430 60 N3 2py -0.4679 -0.0962 1.0901 0.2248 -0.6450 -0.3600 -0.0484 -0.0057 0.2122 61 N45 1s 0.1999 -0.4111 -0.1648 0.0680 -0.0005 0.1334 -0.1136 0.0196 0.2283 62 N45 2px 0.4411 0.2477 -0.3336 0.0535 -0.0775 -0.0334 0.0058 -0.0117 -0.0075 63 N45 2px -0.6939 -0.5965 1.0342 -0.1860 0.3024 0.0458 0.0738 0.0391 -0.0286 64 N45 2py -0.2558 -0.1938 0.0413 0.3805 0.3424 0.0733 0.0031 0.0128 0.0941 65 N45 2py 0.4952 0.2727 -0.1509 -0.8149 -0.7369 -0.6048 0.1934 -0.0588 -0.5227 66 N45 2pz -0.0691 0.0666 -0.2137 0.4670 0.3443 -0.0902 0.0642 -0.0224 -0.0641 67 N45 2pz 0.1384 -0.1223 0.7501 -1.2077 -0.7095 0.5316 -0.3836 0.0998 0.3807 68 N6 2py 0.3133 0.0260 0.2870 0.1766 0.2600 0.0674 -0.0021 0.0166 0.0574 69 N6 2py -0.6061 0.0376 -0.9272 -0.3098 -0.6728 -0.3439 0.0306 -0.0640 -0.2471 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1155 2.3480 0.4644 0.9282 1.8287 3.6560 0.0627 0.0314 0.0628 0.0313 2px 2.0934 2.1980 0.0000 0.0000 1.5314 3.6183 0.6062 0.3500 0.5714 1.1779 2pz 2.2669 2.4513 0.0000 0.0000 1.6477 3.2720 1.2608 1.5699 1.1570 0.5878 3d0 1.9660 1.0600 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1183 1.2412 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0472 1.1143 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0943 2.1804 0.0000 0.0000 1.9037 3.2386 1.8268 -0.0150 1.7449 -0.0174 3d2- 1.0355 1.1142 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1303 1.2310 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8825 14.9527 0.4644 0.9282 6.9338 13.8297 3.7565 1.9364 3.5362 1.7796 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18177927 0.00000000 -1.86852017 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.18064543 0.00000000 -1.86852017 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.54457663 0.00000000 0.94188695 -214.53611136 0.00000000 -454.32022732 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49844763 0.00000000 0.94188695 -30.49833978 0.00000000 2.47757104 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.88359271 0.00000000 1.41283043 119.89629062 0.00000000 -239.77988333 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.48806327 0.00000000 1.41283043 -16.48790148 0.00000000 32.97596475 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations17383.0126790.35 Properties 969.74 1072.60 Gradients 0.00 0.00 Total time20346.8234545.65 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 38.91 4.00 77.81 2.00 38.91 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 200.79 27.00 174.40 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18698.0025339512.23 8864.0011677233.84 60 LUSCR2 22974.69 3952.00 856311.55 126.00 21535.78 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37355.0028754595.09 13784.0011963333.06 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1587.80 0.08 SIGMA1 14163 13.19 0.00 CNTRCT 390 203.30 0.01 SBDIAG 1 7317.80 0.36 PCG 1 449.34 0.02 SIGMA 13 9304.69 0.46 DIADNS 26 579.70 0.03 TRDNS2O 1 287.02 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 20346.82 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sat Dec 28 17:02:02 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sat Dec 28 17:02:03 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe52/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe72 Taches=automolcas CurrDir=/home/yannick/calculs/Fe72 WorkDir=/work1/yannick/Fe72/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe72/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe72/molcas/Fe72.returncode --- Start Module: automolcas at Sat Dec 28 02:33:44 CET 2002 Input File: /home/yannick/calculs/Fe72/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link RELAX /work1/yannick/Fe72/molcas/Fe72.Relax Making symbolic link ONEREL /work1/yannick/Fe72/molcas/Fe72.OneRel Making symbolic link COMREL /work1/yannick/Fe72/molcas/Fe72.ComRel Making symbolic link BASINT /work1/yannick/Fe72/molcas/Fe72.BasInt Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link SYMINFO /work1/yannick/Fe72/molcas/Fe72.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe72/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe72/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe72/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe72/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe72/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe72/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe72/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe72/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe72/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe72/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe72/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe72/molcas/purge.AMFI_INT Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Making symbolic link returncode /work1/yannick/Fe72/molcas/Fe72.returncode --- Start Module: seward at Sat Dec 28 02:33:44 CET 2002 Input File: yannick.temp_interpret.7642 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 02:33:44 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H23 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H23 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H23 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H23 5.444795 5.444795 8.487148 0.000000 5 H23 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N12 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N3 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 12 N45 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 13 N45 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 14 N6 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.960609 5.765740 0.000000 10 N12 5.765740 7.960609 5.847568 0.000000 11 N3 5.765651 5.765651 5.847684 5.847684 0.000000 12 N45 7.960609 5.765740 9.599808 11.240568 11.240628 0.000000 13 N45 5.765740 7.960609 11.240568 9.599808 11.240628 5.847568 14 N6 5.765651 5.765651 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H23 2.881262 2.881262 4.491206 0.000000 5 H23 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N12 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N3 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 12 N45 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 13 N45 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 14 N6 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.212573 3.051098 0.000000 10 N12 3.051098 4.212573 3.094400 0.000000 11 N3 3.051051 3.051051 3.094461 3.094461 0.000000 12 N45 4.212573 3.051098 5.080000 5.948253 5.948285 0.000000 13 N45 3.051098 4.212573 5.948253 5.080000 5.948285 3.094400 14 N6 3.051051 3.051051 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992974 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 56.32 0.02 ONEEL_ 11 128.09 0.04 M1INT 336 0.19 0.00 DRV2EL 1 2253.47 0.72 SORT2 1 690.87 0.22 - - - - - - - - - - - - - - - - - - - - - - - - Total 3135.64 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 58.00 2.98 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 0.00 0.00 2.00 4.04 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 0.00 0.00 4.00 1.73 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025613.87 357586.00 5718476.36 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 2253.46 k2 2.92 Seward 3135.64 Communication 0.00 Elapsed times: 1 k4 2735.06 k2 2.99 Seward 16225.89 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Sat Dec 28 03:00:47 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link RELAX /work1/yannick/Fe72/molcas/Fe72.Relax Making symbolic link EXTRACT /work1/yannick/Fe72/molcas/Fe72.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe72/molcas/Fe72.JobIph Making symbolic link VBWFN /work1/yannick/Fe72/molcas/Fe72.VbWfn Making symbolic link TRAINT /work1/yannick/Fe72/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe72/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe72/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe72/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe72/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe72/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe72/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe72/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe72/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe72/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe72/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe72/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe72/molcas/purge.temp009 Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Making symbolic link MOLDEN /work1/yannick/Fe72/molcas/Fe72.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe72/molcas/Fe72.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe72/molcas/Fe72.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe72/molcas/Fe72.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe72/molcas/Fe72.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe72/molcas/Fe72.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe72/molcas/Fe72.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe72/molcas/Fe72.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe72/molcas/Fe72.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe72/molcas/Fe72.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe72/molcas/Fe72.GV.off Making symbolic link GV1.off /work1/yannick/Fe72/molcas/Fe72.GV1.off Existing file returncode --- Start Module: rasscf at Sat Dec 28 03:00:51 CET 2002 Input File: yannick.temp_interpret.18386 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 03:00:52 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 02:33:50 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 216 Number of determinants 222 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 100 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 19 1 -303.54668735 0.00E+00 9 113 1 -0.41E+00 0.33E-01 0.87 0.00 SX NO 13.83 2 25 15 1 -303.60688451 -0.60E-01 19 56 1 0.31E-01 0.26E-01 0.88 1.66 QN YES 7.62 3 1 9 1 -303.62516445 -0.18E-01 9 113 1 0.55E-01 -0.49E-02 0.88 1.10 QN YES 7.29 4 3 13 1 -303.62686156 -0.17E-02 9 113 1 0.17E-01 -0.43E-02 0.88 1.49 QN YES 7.12 5 5 8 1 -303.62749530 -0.63E-03 9 113 1 -0.54E-02 -0.31E-02 0.88 1.08 QN YES 6.85 6 4 12 1 -303.62755795 -0.63E-04 9 113 1 -0.36E-02 -0.22E-02 0.88 1.72 LS YES 6.84 7 5 12 1 -303.62757520 -0.17E-04 9 113 1 -0.23E-02 -0.19E-02 0.88 1.21 QN YES 6.87 8 6 9 1 -303.62759654 -0.21E-04 19 76 1 -0.67E-03 -0.11E-02 0.88 1.58 LS YES 6.84 9 5 6 1 -303.62760133 -0.48E-05 9 113 1 0.19E-02 0.15E-02 0.88 1.24 QN YES 6.85 10 6 6 1 -303.62760698 -0.56E-05 9 113 1 0.90E-03 0.11E-02 0.88 1.74 LS YES 6.80 11 5 5 1 -303.62760858 -0.16E-05 9 48 2 -0.38E-03 0.15E-02 0.88 1.18 QN YES 6.79 12 7 10 1 -303.62761086 -0.23E-05 9 113 1 -0.34E-03 0.14E-02 0.88 1.97 LS YES 6.74 13 7 9 1 -303.62761175 -0.89E-06 10 113 1 -0.81E-03 -0.16E-02 0.88 1.17 QN YES 6.86 14 7 9 1 -303.62761274 -0.99E-06 9 113 1 -0.32E-03 -0.15E-02 0.88 1.93 LS YES 6.85 15 6 5 1 -303.62761317 -0.43E-06 10 113 1 0.17E-03 0.21E-02 0.88 1.33 QN YES 6.83 16 7 6 1 -303.62761386 -0.69E-06 10 113 1 0.32E-03 0.20E-02 0.88 1.98 LS YES 6.83 17 7 5 1 -303.62761425 -0.39E-06 10 113 1 0.47E-03 0.11E-02 0.88 1.52 LS YES 6.82 18 6 6 1 -303.62761434 -0.92E-07 10 113 1 0.55E-03 -0.34E-02 0.88 1.36 QN YES 6.82 19 9 6 1 -303.62761514 -0.80E-06 5 102 1 -0.39E-03 -0.44E-02 0.88 2.30 LS YES 6.82 20 7 6 1 -303.62761575 -0.61E-06 5 102 1 -0.41E-03 -0.19E-02 0.88 1.42 LS YES 6.86 21 6 6 1 -303.62761586 -0.11E-06 5 102 1 -0.33E-03 -0.43E-02 0.88 1.30 QN YES 6.84 22 8 10 1 -303.62761669 -0.83E-06 10 113 1 -0.34E-03 -0.55E-02 0.88 2.26 LS YES 6.85 23 7 7 1 -303.62761716 -0.47E-06 9 113 1 -0.60E-03 -0.51E-02 0.88 1.17 QN YES 6.83 24 7 10 1 -303.62761789 -0.73E-06 5 102 1 0.26E-03 -0.77E-02 0.88 2.50 LS YES 6.85 25 7 10 1 -303.62761837 -0.48E-06 10 113 1 0.40E-03 -0.52E-02 0.88 1.13 QN YES 6.84 26 6 10 1 -303.62761902 -0.66E-06 10 113 1 0.34E-03 -0.79E-02 0.88 2.50 LS YES 6.76 27 6 10 1 -303.62761962 -0.59E-06 9 113 1 0.35E-03 -0.54E-02 0.88 1.69 LS YES 6.85 28 5 10 1 -303.62761975 -0.13E-06 5 102 1 -0.43E-03 -0.11E-01 0.88 1.06 QN YES 6.84 29 10 9 1 -303.62762083 -0.11E-05 5 102 1 -0.68E-03 -0.13E-01 0.88 2.18 LS YES 6.85 30 7 5 1 -303.62762136 -0.53E-06 5 102 1 -0.79E-03 -0.23E-01 0.89 1.06 QN YES 6.84 31 12 11 1 -303.62762309 -0.17E-05 9 113 1 -0.68E-03 -0.23E-01 0.88 0.95 QN YES 6.80 32 6 9 1 -303.62762465 -0.16E-05 5 101 1 0.55E-03 -0.11E-01 0.88 1.47 LS YES 6.81 33 4 11 1 -303.62762484 -0.18E-06 5 101 1 0.52E-03 -0.13E-01 0.88 0.99 QN YES 6.85 34 14 4 1 -303.62762594 -0.11E-05 10 113 1 0.32E-03 -0.63E-02 0.88 1.19 QN YES 6.84 35 7 7 1 -303.62762639 -0.45E-06 16 95 1 0.98E-04 -0.37E-02 0.88 1.58 LS YES 6.84 36 6 10 1 -303.62762649 -0.10E-06 16 95 1 0.19E-03 0.26E-02 0.88 1.25 QN YES 6.86 37 8 4 1 -303.62762676 -0.27E-06 10 113 1 -0.13E-03 0.32E-02 0.88 2.23 LS YES 6.77 38 8 5 1 -303.62762696 -0.20E-06 9 113 1 -0.16E-03 0.18E-02 0.88 1.56 LS YES 6.82 39 7 4 1 -303.62762701 -0.50E-07 9 113 1 -0.20E-03 -0.40E-02 0.88 1.31 QN YES 6.76 40 10 4 1 -303.62762731 -0.30E-06 16 95 1 -0.13E-03 -0.59E-02 0.88 2.50 LS YES 6.85 41 7 5 1 -303.62762755 -0.24E-06 10 113 1 0.23E-03 -0.29E-02 0.88 1.48 LS YES 6.83 42 6 5 1 -303.62762758 -0.31E-07 10 113 1 0.34E-03 -0.36E-02 0.88 1.02 QN YES 6.83 43 14 7 1 -303.62762791 -0.33E-06 10 113 1 0.15E-03 -0.45E-02 0.88 2.26 LS YES 6.78 44 7 7 1 -303.62762807 -0.16E-06 16 112 1 0.23E-03 -0.11E-01 0.88 1.01 QN YES 6.84 45 12 10 1 -303.62762831 -0.24E-06 10 113 1 -0.24E-03 -0.27E-02 0.88 0.91 QN YES 6.85 46 8 9 1 -303.62762848 -0.17E-06 9 113 1 -0.79E-04 -0.15E-02 0.88 1.54 LS YES 6.85 47 7 5 1 -303.62762852 -0.33E-07 16 112 1 -0.14E-03 -0.94E-03 0.88 1.10 QN YES 6.84 48 8 5 1 -303.62762858 -0.59E-07 2 20 1 -0.54E-04 -0.79E-03 0.88 1.85 LS YES 6.83 49 7 4 1 -303.62762860 -0.27E-07 9 113 1 0.85E-04 0.19E-02 0.88 1.48 QN YES 6.85 50 8 4 1 -303.62762865 -0.44E-07 9 113 1 0.59E-04 0.19E-02 0.88 1.97 LS YES 6.82 51 8 4 1 -303.62762867 -0.20E-07 13 112 1 -0.83E-04 0.18E-02 0.88 1.27 QN YES 6.76 52 8 6 1 -303.62762872 -0.51E-07 19 64 1 -0.50E-04 0.26E-02 0.88 2.50 LS YES 6.84 53 7 5 1 -303.62762877 -0.50E-07 16 95 1 0.89E-04 0.24E-02 0.88 1.89 LS YES 6.80 54 7 5 1 -303.62762879 -0.18E-07 10 113 1 -0.14E-03 -0.29E-02 0.88 1.17 QN YES 6.84 55 5 8 1 -303.62762887 -0.88E-07 16 95 1 0.82E-04 -0.44E-02 0.88 2.50 LS YES 6.84 56 7 6 1 -303.62762895 -0.79E-07 16 112 1 -0.64E-04 -0.31E-02 0.88 1.70 LS YES 6.75 57 6 6 1 -303.62762897 -0.17E-07 10 113 1 0.10E-03 0.35E-02 0.88 1.04 QN YES 6.84 58 7 8 1 -303.62762904 -0.73E-07 5 101 1 0.77E-04 0.35E-02 0.88 2.02 LS YES 6.81 59 5 8 1 -303.62762907 -0.27E-07 2 22 1 0.76E-04 -0.21E-02 0.88 1.06 QN YES 6.82 60 11 8 1 -303.62762910 -0.29E-07 16 112 1 0.35E-04 -0.15E-02 0.88 1.29 QN YES 6.85 61 6 8 1 -303.62762911 -0.12E-07 16 113 1 0.20E-04 0.65E-03 0.88 1.51 QN YES 6.85 62 8 8 1 -303.62762912 -0.79E-08 5 102 1 0.19E-04 0.64E-03 0.88 1.35 QN YES 6.87 63 6 5 1 -303.62762913 -0.70E-08 16 103 1 -0.12E-04 0.15E-02 0.88 2.30 QN YES 6.81 64 8 8 1 -303.62762914 -0.13E-07 16 106 1 0.16E-04 -0.19E-02 0.88 1.74 QN YES 6.84 65 5 5 1 -303.62762915 -0.15E-07 16 95 1 -0.26E-04 -0.29E-02 0.88 2.14 QN YES 6.84 66 5 5 1 -303.62762917 -0.21E-07 16 95 1 -0.24E-04 0.25E-02 0.88 1.70 QN YES 6.83 67 8 7 1 -303.62762919 -0.17E-07 5 102 1 -0.23E-04 0.14E-02 0.88 1.51 QN YES 6.82 68 4 7 1 -303.62762920 -0.96E-08 5 14 2 -0.10E-04 -0.60E-03 0.88 1.53 QN YES 6.83 69 6 5 1 -303.62762921 -0.50E-08 16 95 1 0.81E-05 -0.36E-03 0.88 1.51 QN YES 6.84 70 3 7 1 -303.62762921 -0.36E-08 2 22 1 -0.11E-04 -0.76E-03 0.88 2.06 QN YES 6.84 71 4 5 1 -303.62762921 -0.50E-08 19 27 1 0.92E-05 0.13E-02 0.88 1.92 QN YES 6.84 72 8 7 1 -303.62762922 -0.66E-08 5 14 2 0.14E-04 0.22E-02 0.88 2.07 QN YES 6.83 73 6 7 1 -303.62762923 -0.95E-08 5 14 2 0.18E-04 -0.25E-02 0.88 1.91 QN YES 6.82 74 5 6 1 -303.62762924 -0.10E-07 17 39 1 0.18E-04 -0.17E-02 0.88 1.73 QN YES 6.80 75 5 6 1 -303.62762925 -0.70E-08 17 39 1 0.13E-04 -0.48E-03 0.88 1.52 QN YES 6.84 76 3 5 1 -303.62762925 -0.28E-08 17 39 1 0.63E-05 0.14E-03 0.88 1.41 QN YES 6.84 77 6 4 1 -303.62762925 -0.81E-09 16 26 1 0.31E-05 0.90E-04 0.88 1.37 QN YES 6.84 Convergence after 77 iterations 78 6 4 1 -303.62762925 -0.25E-09 5 102 1 0.23E-05 0.90E-04 0.88 1.37 QN YES 6.85 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.627629 conf/sym 111111 2222 Coeff Weight 1 22uuu0 uuuu -0.33843 0.11453 15 u2u20u uuuu -0.33037 0.10914 22 u2duuu uuuu 0.23366 0.05460 27 u2uduu uuuu 0.13556 0.01838 38 u2uudu uuuu -0.09552 0.00912 42 u2u02u uuuu 0.34178 0.11681 73 u2uuuu 2uu0 -0.33800 0.11425 77 u2uuuu u20u -0.34158 0.11668 79 u2uuud uuuu 0.07415 0.00550 80 u2uuuu duuu -0.06029 0.00364 81 u2uuuu uduu 0.05123 0.00262 84 u2uuuu u02u 0.33092 0.10951 89 u2uuuu 0uu2 0.33299 0.11088 152 02uuu2 uuuu -0.33240 0.11049 Natural orbitals and occupation numbers for root 1 sym 1: 1.004050 1.999761 1.000210 0.992334 1.007685 0.995960 sym 2: 1.003368 1.007179 0.992822 0.996632 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 216 Number of determinants 222 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.62762925 RASSCF energy -303.62762925 Super-CI energy 0.00000000 RASSCF energy change 0.00000000 Max change in MO coefficients 0.740E-04 Max non-diagonal density matrix element 0.902E-04 Maximum BLB matrix element 0.233E-05 (orbital pair 5, 102 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.62762925 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8392 -4.5272 -3.2658 -3.2613 -2.9768 -2.9748 -1.5553 -1.5385 -0.9725 -0.9160 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s -0.0005 0.4298 -0.0006 0.0000 0.0003 -0.0013 0.0183 0.0025 -0.0300 -0.0016 2 FE1 1s -0.0009 0.7566 -0.0008 0.0000 0.0005 -0.0034 0.0383 0.0051 -0.0635 -0.0034 3 FE1 1s -0.0008 0.5147 -0.0025 -0.0002 0.0003 0.0025 0.0271 0.0039 -0.0502 -0.0027 4 FE1 1s 0.0028 0.0313 0.0080 -0.0011 0.0008 -0.0100 -0.0614 -0.0094 0.0501 -0.0023 5 FE1 1s -0.0070 -0.0224 0.0366 0.0042 -0.0011 0.0088 0.0102 0.0133 -0.0644 0.0010 6 FE1 1s 0.0000 0.0002 0.0042 0.0003 -0.0002 -0.0017 0.0040 0.0014 0.0064 0.0010 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1107 -0.0060 0.0006 -0.0044 -0.0004 0.0055 8 FE1 2px 0.0000 0.0006 0.0000 -0.0007 -0.7324 -0.0395 0.0043 -0.0307 -0.0025 0.0392 9 FE1 2px 0.0001 0.0002 0.0000 0.0001 -0.3961 -0.0207 0.0015 -0.0108 -0.0013 0.0168 10 FE1 2px -0.0003 -0.0003 0.0000 -0.0043 -0.0060 -0.0002 -0.0016 0.0152 0.0013 -0.0041 11 FE1 2px -0.0005 0.0003 0.0000 -0.0009 0.0000 -0.0003 0.0016 -0.0041 -0.0002 -0.0053 12 FE1 2pz 0.0000 -0.0004 -0.0008 0.0000 0.0058 -0.1098 -0.0050 -0.0007 0.0072 0.0003 13 FE1 2pz -0.0002 -0.0024 -0.0053 -0.0002 0.0385 -0.7271 -0.0346 -0.0047 0.0506 0.0021 14 FE1 2pz -0.0001 -0.0006 -0.0031 0.0000 0.0218 -0.4008 -0.0143 -0.0018 0.0212 0.0004 15 FE1 2pz -0.0010 -0.0081 -0.0132 -0.0001 -0.0002 -0.0001 0.0135 0.0014 -0.0017 0.0038 16 FE1 2pz 0.0008 0.0040 -0.0112 -0.0009 0.0005 0.0019 -0.0069 -0.0039 0.0182 0.0008 17 FE1 3d0 0.0025 0.0329 -0.0005 -0.0001 0.0036 -0.0179 0.0063 0.0046 0.0084 -0.0199 18 FE1 3d0 0.0011 0.0180 0.0034 0.0001 0.0018 -0.0083 0.0035 0.0021 0.0041 -0.0076 19 FE1 3d0 0.0020 0.0070 -0.0014 -0.0006 0.0011 -0.0099 0.0029 -0.0020 0.0085 -0.0019 20 FE1 3d1+ -0.0001 -0.0023 0.0000 -0.0001 -0.0005 0.0015 0.0012 -0.0131 -0.0013 0.0410 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0009 -0.0012 0.0009 0.0012 -0.0101 -0.0006 0.0178 22 FE1 3d1+ 0.0010 0.0004 -0.0006 0.0010 -0.0002 -0.0005 -0.0016 0.0022 0.0011 -0.0087 23 FE1 3d2+ 0.0001 0.0002 0.0000 0.0000 0.0003 -0.0003 -0.0010 0.0084 0.0007 -0.0138 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0004 -0.0002 -0.0003 0.0063 -0.0006 -0.0035 25 FE1 3d2+ 0.0013 -0.0005 -0.0009 -0.0028 -0.0007 0.0005 -0.0023 0.0033 0.0033 -0.0248 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0006 -0.0026 -0.0004 -0.0001 -0.0003 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0045 0.0008 -0.0001 0.0007 0.0001 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0008 0.0000 0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0002 0.0000 30 FE2 1s 0.4364 0.0003 0.0016 0.0001 0.0000 -0.0007 0.0218 0.0030 -0.0529 -0.0029 31 FE2 1s 0.7793 0.0005 0.0024 0.0002 0.0000 -0.0003 0.0472 0.0065 -0.1156 -0.0062 32 FE2 1s 0.5039 0.0012 0.0045 -0.0001 0.0004 -0.0047 0.0337 0.0046 -0.0947 -0.0062 33 FE2 1s 0.0071 -0.0043 -0.0094 0.0003 -0.0013 0.0138 -0.1084 -0.0148 0.2176 0.0158 34 FE2 1s 0.0027 0.0142 -0.0395 -0.0035 0.0013 -0.0084 0.0086 -0.0108 -0.0034 -0.0034 35 FE2 1s 0.0007 0.0002 -0.0038 -0.0005 0.0001 0.0008 -0.0017 -0.0009 0.0085 -0.0003 36 FE2 2px 0.0000 0.0000 0.0035 -0.1127 0.0001 0.0000 0.0006 -0.0047 -0.0003 0.0069 37 FE2 2px 0.0001 0.0000 0.0233 -0.7491 0.0010 0.0000 0.0045 -0.0334 -0.0019 0.0499 38 FE2 2px 0.0000 0.0000 0.0119 -0.3819 0.0006 0.0000 0.0013 -0.0080 -0.0007 0.0115 39 FE2 2px -0.0001 0.0002 0.0006 0.0044 -0.0003 -0.0003 -0.0057 0.0316 0.0030 -0.0656 40 FE2 2px 0.0002 0.0000 -0.0005 0.0018 -0.0001 0.0000 0.0007 -0.0004 0.0000 0.0085 41 FE2 2pz -0.0003 0.0000 0.1125 0.0035 0.0001 -0.0013 0.0050 0.0007 -0.0069 -0.0002 42 FE2 2pz -0.0017 -0.0002 0.7475 0.0234 0.0004 -0.0085 0.0355 0.0048 -0.0493 -0.0014 43 FE2 2pz -0.0018 0.0001 0.3842 0.0120 0.0003 -0.0044 0.0108 0.0015 -0.0074 0.0001 44 FE2 2pz -0.0013 -0.0043 -0.0166 -0.0003 -0.0010 0.0112 -0.0423 -0.0067 0.0276 0.0027 45 FE2 2pz 0.0004 0.0023 -0.0111 -0.0011 0.0002 -0.0018 0.0000 -0.0024 -0.0300 -0.0044 46 FE2 3d0 0.0011 0.0027 -0.0005 0.0001 0.0002 -0.0011 -0.0007 0.0001 0.0208 0.0003 47 FE2 3d0 0.0010 0.0007 -0.0023 -0.0003 -0.0003 0.0042 -0.0031 -0.0006 0.0191 0.0007 48 FE2 3d0 -0.0070 -0.0017 -0.0034 0.0037 -0.0003 0.0035 0.0026 0.0022 -0.0217 0.0064 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0028 0.0213 0.0038 -0.0919 50 FE2 3d1+ 0.0002 0.0000 -0.0002 0.0019 -0.0005 -0.0001 -0.0021 0.0169 0.0025 -0.0536 51 FE2 3d1+ 0.0006 -0.0001 -0.0004 0.0030 0.0003 0.0000 -0.0022 0.0022 0.0025 -0.0372 52 FE2 3d2+ 0.0000 0.0001 0.0000 0.0009 0.0000 -0.0001 -0.0017 0.0141 0.0011 -0.0409 53 FE2 3d2+ 0.0001 0.0001 -0.0002 0.0005 -0.0002 -0.0001 -0.0013 0.0104 0.0003 -0.0226 54 FE2 3d2+ 0.0000 0.0002 0.0001 0.0014 -0.0007 -0.0001 -0.0006 0.0067 0.0042 -0.0276 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0007 0.0001 -0.0003 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0006 0.0001 -0.0016 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0013 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0006 0.0000 59 H1 1s 0.0003 0.0010 -0.0002 0.0002 0.0001 -0.0003 -0.0738 0.0842 -0.1307 0.1774 60 H1 1s -0.0002 -0.0003 0.0012 0.0011 0.0005 -0.0004 -0.0011 0.0096 -0.0513 0.0766 61 H23 1s 0.0004 0.0012 -0.0003 -0.0005 0.0000 -0.0002 -0.1104 -0.1090 -0.2349 -0.1951 62 H23 1s 0.0006 -0.0013 0.0025 -0.0011 -0.0002 -0.0008 -0.0020 -0.0093 -0.0871 -0.0826 63 O1 1s -0.0004 -0.0003 -0.0017 0.0023 0.0034 -0.0027 0.2960 -0.3232 -0.0077 0.0530 64 O1 1s 0.0002 -0.0021 0.0044 -0.0049 -0.0041 0.0023 -0.3468 0.3855 0.0163 -0.0868 65 O1 2px -0.0002 0.0006 -0.0023 0.0026 0.0031 -0.0028 -0.0153 0.0269 -0.2793 0.3826 66 O1 2px -0.0009 0.0022 -0.0031 0.0011 0.0020 -0.0031 -0.0041 0.0054 -0.2270 0.3196 67 O1 2px 0.0001 0.0030 -0.0007 -0.0008 0.0005 0.0002 -0.0226 0.0114 -0.0186 0.0573 68 O1 2pz -0.0003 0.0024 -0.0016 0.0026 -0.0027 0.0007 0.0038 -0.0034 -0.0275 0.0354 69 O1 2pz 0.0001 0.0012 -0.0020 0.0033 -0.0027 0.0007 0.0025 -0.0042 -0.0170 0.0239 70 O1 2pz 0.0026 0.0046 -0.0038 0.0020 0.0012 -0.0051 0.0019 0.0007 0.0269 0.0019 71 O1 3d0 0.0000 0.0000 -0.0003 -0.0004 -0.0004 -0.0002 0.0033 -0.0038 0.0062 -0.0093 72 O1 3d1+ 0.0004 -0.0003 0.0009 -0.0011 0.0013 -0.0009 -0.0008 0.0008 0.0022 -0.0023 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0075 0.0111 74 O23 1s -0.0006 -0.0014 -0.0032 -0.0023 -0.0028 -0.0055 0.4471 0.4236 -0.0059 -0.0535 75 O23 1s 0.0010 -0.0029 0.0080 0.0056 0.0039 0.0042 -0.5229 -0.5028 0.0229 0.0898 76 O23 2px 0.0003 0.0000 0.0021 0.0006 0.0004 0.0027 0.0086 0.0208 0.2549 0.1149 77 O23 2px 0.0009 -0.0016 0.0031 -0.0015 -0.0011 0.0024 0.0020 0.0044 0.2059 0.1024 78 O23 2px 0.0018 -0.0032 0.0007 -0.0035 0.0008 -0.0001 0.0135 0.0135 0.0210 0.0028 79 O23 2py 0.0005 0.0007 0.0036 0.0030 0.0027 0.0044 0.0179 0.0242 0.4309 0.4179 80 O23 2py 0.0019 -0.0020 0.0051 0.0016 0.0024 0.0038 0.0051 0.0050 0.3500 0.3446 81 O23 2py -0.0006 -0.0050 0.0024 -0.0001 0.0000 -0.0008 0.0333 0.0158 0.0205 0.0651 82 O23 2pz -0.0005 0.0073 -0.0029 -0.0027 0.0032 0.0006 0.0071 0.0057 -0.0584 -0.0400 83 O23 2pz -0.0002 0.0047 -0.0036 -0.0042 0.0032 0.0004 0.0059 0.0069 -0.0390 -0.0277 84 O23 2pz 0.0075 0.0092 -0.0100 -0.0055 0.0002 -0.0100 0.0029 -0.0097 0.0558 -0.0018 85 O23 3d2- 0.0004 0.0005 0.0011 -0.0001 0.0000 0.0013 -0.0157 -0.0143 -0.0111 -0.0115 86 O23 3d1- -0.0007 0.0005 -0.0014 -0.0014 0.0013 0.0017 0.0012 0.0010 -0.0037 -0.0025 87 O23 3d0 0.0001 0.0000 -0.0006 0.0004 0.0005 -0.0004 0.0050 0.0049 0.0111 0.0102 88 O23 3d1+ -0.0004 0.0003 -0.0009 0.0000 0.0000 0.0010 0.0004 0.0004 -0.0022 -0.0009 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0010 -0.0010 -0.0008 0.0090 0.0090 0.0070 0.0039 90 N12 1s 0.0000 0.0014 0.0000 -0.0001 -0.0011 -0.0016 -0.0016 -0.0005 0.0062 0.0016 91 N12 2px 0.0000 0.0000 0.0000 0.0000 0.0006 0.0014 0.0024 0.0008 -0.0132 -0.0037 92 N12 2px -0.0001 0.0002 -0.0008 0.0004 0.0021 0.0006 0.0040 -0.0067 -0.0090 0.0085 93 N12 2py 0.0000 0.0001 0.0000 0.0000 0.0014 0.0024 0.0043 0.0005 -0.0231 -0.0061 94 N12 2py 0.0011 0.0006 -0.0021 -0.0009 0.0011 0.0005 0.0032 0.0021 -0.0114 -0.0118 95 N12 2pz 0.0000 0.0010 -0.0001 0.0000 0.0012 0.0013 0.0042 0.0006 -0.0199 -0.0050 96 N12 2pz -0.0001 -0.0015 0.0009 -0.0003 0.0010 0.0046 0.0018 0.0003 -0.0190 -0.0025 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0003 -0.0010 -0.0001 0.0030 -0.0002 98 N3 2px 0.0000 -0.0001 0.0000 0.0000 0.0013 -0.0009 -0.0016 -0.0003 0.0074 -0.0008 99 N3 2px -0.0002 -0.0024 0.0009 -0.0002 -0.0004 0.0020 -0.0007 -0.0006 0.0001 -0.0005 100 N3 2pz 0.0001 0.0011 0.0000 0.0000 -0.0013 0.0003 0.0031 0.0008 -0.0143 0.0010 101 N3 2pz 0.0002 -0.0008 0.0002 0.0003 -0.0031 0.0021 0.0030 0.0016 -0.0153 -0.0011 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0002 -0.0021 -0.0007 0.0230 0.0101 103 N45 2px 0.0001 -0.0004 0.0012 0.0006 0.0000 0.0001 0.0033 0.0015 -0.0540 -0.0247 104 N45 2px -0.0024 -0.0005 0.0025 0.0020 0.0006 0.0006 0.0041 -0.0065 -0.0444 -0.0227 105 N45 2py 0.0001 -0.0007 0.0021 0.0013 -0.0001 0.0002 0.0058 0.0013 -0.0932 -0.0420 106 N45 2py -0.0035 -0.0006 0.0038 0.0026 -0.0005 0.0008 0.0055 0.0049 -0.0703 -0.0385 107 N45 2pz 0.0000 0.0005 -0.0016 -0.0012 0.0000 -0.0002 -0.0055 -0.0012 0.0765 0.0338 108 N45 2pz -0.0011 0.0020 -0.0030 0.0004 0.0001 -0.0011 0.0064 0.0000 0.0688 0.0426 109 N6 1s 0.0007 0.0001 -0.0010 0.0011 0.0000 0.0001 -0.0012 0.0003 0.0121 -0.0072 110 N6 2px 0.0000 0.0004 -0.0013 0.0014 0.0000 -0.0001 -0.0035 0.0005 0.0569 -0.0346 111 N6 2px 0.0017 0.0005 -0.0018 0.0014 0.0000 -0.0006 -0.0030 -0.0016 0.0454 -0.0374 112 N6 2pz 0.0000 0.0002 -0.0009 0.0010 0.0000 -0.0001 -0.0028 0.0001 0.0403 -0.0236 113 N6 2pz -0.0001 0.0009 -0.0016 0.0022 0.0001 -0.0005 0.0012 0.0008 0.0374 -0.0266 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8918 -0.8268 -0.8112 -0.7889 -0.7687 -0.7487 -0.7208 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0041 1.9998 1.0002 1 FE1 1s -0.0330 -0.0043 -0.0435 -0.0024 -0.0012 0.0059 0.0062 0.0007 0.0271 -0.0030 2 FE1 1s -0.0718 -0.0081 -0.0826 -0.0049 -0.0023 0.0097 0.0104 0.0016 0.0495 -0.0055 3 FE1 1s -0.0505 -0.0120 -0.1154 -0.0051 -0.0033 0.0176 0.0208 0.0011 0.0491 -0.0122 4 FE1 1s -0.0074 0.0259 0.0726 0.0023 0.0316 0.1890 0.0202 0.0059 -0.1168 0.0418 5 FE1 1s 0.0751 -0.1675 -0.0900 0.0238 -0.0891 -0.5185 -0.0489 -0.0490 0.1313 0.0179 6 FE1 1s -0.0649 -0.0107 0.0035 -0.0029 -0.0037 0.0380 0.0591 -0.0063 -0.0067 0.0063 7 FE1 2px -0.0003 0.0018 -0.0015 0.0092 0.0028 0.0017 -0.0050 -0.0002 -0.0010 0.0003 8 FE1 2px -0.0018 0.0130 -0.0105 0.0653 0.0197 0.0123 -0.0354 -0.0018 -0.0072 0.0021 9 FE1 2px -0.0020 0.0100 -0.0099 0.0291 0.0148 0.0164 -0.0399 0.0044 -0.0018 0.0010 10 FE1 2px 0.0061 -0.0382 0.0122 -0.0861 0.0322 -0.0021 0.0098 -0.0144 0.0089 -0.0063 11 FE1 2px 0.0088 0.0416 0.0410 -0.0463 -0.0974 -0.0803 0.1801 -0.0151 -0.0017 -0.0029 12 FE1 2pz 0.0028 0.0000 -0.0042 0.0000 0.0013 0.0082 0.0033 0.0002 0.0016 -0.0002 13 FE1 2pz 0.0197 -0.0002 -0.0298 -0.0001 0.0092 0.0580 0.0231 0.0014 0.0097 -0.0013 14 FE1 2pz -0.0035 -0.0024 -0.0398 -0.0014 0.0092 0.0642 0.0283 -0.0002 0.0028 0.0018 15 FE1 2pz 0.1319 0.0044 0.0670 0.0037 -0.0422 -0.3057 -0.1121 0.0008 0.0662 -0.0480 16 FE1 2pz 0.0892 0.0503 0.1221 0.0080 0.0185 -0.0630 -0.1287 0.0180 -0.0118 -0.0181 17 FE1 3d0 -0.0432 -0.0121 -0.0632 -0.0307 -0.0052 -0.0786 -0.0512 0.0056 -0.8146 0.0772 18 FE1 3d0 -0.0270 -0.0062 -0.0208 -0.0120 -0.0022 -0.0223 -0.0128 -0.0019 -0.3295 0.0393 19 FE1 3d0 -0.1550 0.0367 0.0580 0.0038 0.0621 0.2156 -0.0163 0.0155 -0.0929 0.0171 20 FE1 3d1+ 0.0034 0.0068 0.0072 0.0351 -0.0184 -0.0137 0.0451 0.1324 0.0496 0.0055 21 FE1 3d1+ 0.0018 0.0040 0.0092 0.0193 -0.0224 -0.0219 0.0574 0.0399 0.0197 0.0023 22 FE1 3d1+ -0.0047 0.0555 0.0018 -0.0110 -0.1545 -0.0700 0.2165 -0.0262 -0.0083 0.0029 23 FE1 3d2+ -0.0009 0.0068 -0.0042 -0.0323 0.0494 -0.0007 -0.0217 -0.6126 -0.0088 -0.0074 24 FE1 3d2+ 0.0001 0.0038 -0.0046 -0.0150 0.0469 0.0052 -0.0324 -0.1865 -0.0040 -0.0023 25 FE1 3d2+ -0.0135 0.0871 -0.0339 -0.0287 -0.0317 0.0326 -0.0291 0.0414 0.0080 0.0006 26 FE1 4f0 0.0006 0.0000 0.0007 0.0000 -0.0002 0.0010 0.0013 -0.0001 0.0006 0.0005 27 FE1 4f1+ -0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0003 0.0001 0.0000 28 FE1 4f2+ 0.0001 -0.0003 0.0003 0.0012 -0.0014 0.0003 -0.0013 -0.0004 -0.0001 0.0000 29 FE1 4f3+ 0.0006 0.0001 0.0004 0.0000 0.0002 0.0014 0.0006 -0.0001 -0.0002 0.0002 30 FE2 1s 0.0510 0.0023 0.0015 0.0003 0.0021 0.0121 0.0048 -0.0001 -0.0005 0.0022 31 FE2 1s 0.1072 0.0046 0.0107 0.0013 0.0050 0.0254 0.0094 -0.0002 -0.0004 0.0041 32 FE2 1s 0.1098 0.0069 -0.0219 -0.0015 0.0030 0.0318 0.0146 0.0000 -0.0096 0.0082 33 FE2 1s -0.1079 -0.0445 -0.1231 -0.0053 -0.0495 -0.2397 -0.0621 -0.0025 0.0606 -0.0583 34 FE2 1s -0.0440 0.1804 0.1503 -0.0192 0.1044 0.5183 0.0297 0.0496 -0.1223 -0.0161 35 FE2 1s 0.0394 0.0108 0.0283 0.0025 -0.0034 -0.0514 -0.0560 0.0051 0.0087 -0.0048 36 FE2 2px -0.0002 0.0092 -0.0004 -0.0085 0.0003 0.0000 -0.0005 -0.0009 0.0001 0.0000 37 FE2 2px -0.0017 0.0666 -0.0028 -0.0616 0.0025 0.0003 -0.0036 -0.0066 0.0004 -0.0003 38 FE2 2px -0.0013 0.0471 -0.0027 -0.0183 -0.0086 0.0049 -0.0081 0.0067 0.0000 0.0001 39 FE2 2px 0.0019 -0.0803 0.0020 0.1184 -0.0560 -0.0217 0.0507 -0.0065 -0.0043 0.0042 40 FE2 2px 0.0062 -0.2362 0.0143 0.0376 0.1137 -0.0089 -0.0113 -0.0360 -0.0010 -0.0056 41 FE2 2pz -0.0079 0.0005 0.0085 0.0004 0.0012 0.0042 0.0012 0.0000 0.0015 -0.0004 42 FE2 2pz -0.0567 0.0036 0.0613 0.0029 0.0085 0.0301 0.0086 0.0003 0.0109 -0.0033 43 FE2 2pz -0.0536 0.0013 0.0398 0.0017 0.0063 0.0268 0.0094 -0.0011 -0.0025 0.0059 44 FE2 2pz 0.2810 0.0009 -0.1700 -0.0088 -0.0472 -0.2479 -0.0747 0.0061 0.0365 -0.0541 45 FE2 2pz 0.1559 0.0283 -0.0463 -0.0078 -0.0092 0.0032 -0.0379 0.0093 -0.0043 -0.0074 46 FE2 3d0 0.0202 0.0036 0.0256 0.0012 0.0102 0.0451 0.0171 0.1378 -0.0591 -0.8503 47 FE2 3d0 0.0129 0.0046 0.0215 0.0009 0.0024 0.0112 0.0001 0.0342 -0.0244 -0.2058 48 FE2 3d0 0.1560 -0.0320 0.0271 0.0097 0.0040 -0.1739 -0.0095 -0.0191 -0.0025 -0.0019 49 FE2 3d1+ -0.0034 0.0718 -0.0046 0.0492 -0.0588 0.0119 -0.0108 -0.3323 0.0003 0.1208 50 FE2 3d1+ -0.0039 0.0835 -0.0038 0.0215 -0.0550 0.0105 -0.0098 -0.0652 -0.0005 0.0289 51 FE2 3d1+ -0.0024 0.1955 -0.0208 -0.0114 -0.1550 -0.0168 0.0580 0.0398 0.0001 -0.0010 52 FE2 3d2+ -0.0024 0.0702 -0.0070 0.0759 0.0160 -0.0165 0.0320 -0.5377 -0.0030 -0.2832 53 FE2 3d2+ -0.0011 0.0711 -0.0069 0.0407 0.0013 -0.0124 0.0240 -0.1145 -0.0018 -0.0637 54 FE2 3d2+ -0.0159 0.0511 0.0066 0.0607 0.0429 0.0415 -0.0944 0.0510 -0.0028 0.0130 55 FE2 4f0 0.0001 0.0010 0.0013 0.0000 0.0000 0.0014 0.0003 0.0000 -0.0016 0.0010 56 FE2 4f1+ -0.0002 -0.0012 0.0003 -0.0007 0.0006 0.0001 0.0000 0.0004 0.0001 -0.0001 57 FE2 4f2+ -0.0005 -0.0005 0.0003 0.0017 0.0018 -0.0005 0.0011 0.0010 0.0000 0.0004 58 FE2 4f3+ -0.0001 -0.0001 -0.0014 -0.0001 -0.0003 -0.0013 -0.0005 0.0000 0.0005 -0.0003 59 H1 1s -0.0326 0.0115 0.0095 0.0101 -0.0381 0.0052 -0.0230 -0.0202 -0.0205 -0.0079 60 H1 1s -0.0223 -0.0725 0.0533 0.0006 -0.0209 -0.0346 0.0547 -0.0420 -0.0137 -0.0046 61 H23 1s -0.0635 -0.0115 0.0284 -0.0127 0.0360 -0.0303 0.0104 0.0253 -0.0239 -0.0162 62 H23 1s -0.0568 0.0739 0.0607 0.0042 0.0244 -0.0104 -0.0834 0.0423 -0.0097 0.0015 63 O1 1s -0.0182 -0.0144 0.0171 0.0136 -0.0286 -0.0118 -0.0031 -0.0468 -0.0080 -0.0062 64 O1 1s 0.0302 -0.0328 -0.0066 -0.0269 0.0681 -0.0194 0.0780 0.0732 0.0323 0.0135 65 O1 2px -0.0737 0.0154 0.0292 0.0258 -0.0816 0.0029 -0.0395 -0.0546 -0.0269 -0.0171 66 O1 2px -0.0527 0.0473 0.0005 0.0220 -0.0673 0.0211 -0.0578 -0.0595 -0.0386 -0.0199 67 O1 2px -0.0020 0.1027 -0.0488 0.0074 -0.0028 0.0426 -0.0928 0.0037 -0.0232 -0.0002 68 O1 2pz 0.1401 0.0020 0.1870 -0.4378 0.1429 0.2155 0.0299 -0.0275 -0.0411 0.0256 69 O1 2pz 0.1129 0.0209 0.1539 -0.3645 0.0920 0.1645 0.0372 -0.0191 -0.0335 0.0220 70 O1 2pz -0.1623 -0.0919 0.0561 -0.0152 0.1954 0.3418 -0.0524 0.0079 -0.0593 0.0140 71 O1 3d0 0.0006 -0.0012 -0.0010 0.0025 0.0018 -0.0025 0.0019 0.0006 0.0029 0.0001 72 O1 3d1+ -0.0022 -0.0035 -0.0018 0.0009 0.0032 0.0014 -0.0014 0.0000 -0.0003 0.0003 73 O1 3d2+ -0.0013 0.0001 -0.0002 0.0007 -0.0015 0.0000 -0.0007 -0.0019 -0.0027 -0.0005 74 O23 1s -0.0386 0.0137 0.0289 -0.0131 0.0247 -0.0303 -0.0264 0.0488 0.0024 -0.0048 75 O23 1s 0.0488 0.0361 -0.0346 0.0309 -0.0556 0.0749 -0.0426 -0.0794 0.0396 0.0102 76 O23 2px 0.0773 -0.2133 -0.0002 -0.0770 -0.5992 0.2439 -0.2730 -0.0942 0.0140 -0.0198 77 O23 2px 0.0524 -0.1415 0.0125 -0.0616 -0.5010 0.2080 -0.2499 -0.0923 0.0243 -0.0145 78 O23 2px -0.0264 0.2006 -0.0283 0.0104 -0.0956 0.1219 -0.2664 0.0619 0.0281 0.0122 79 O23 2py 0.1261 0.1418 -0.0827 0.0784 0.2557 -0.0642 0.1532 -0.0194 0.0085 0.0458 80 O23 2py 0.0915 0.1403 -0.0410 0.0684 0.2053 -0.0697 0.1019 -0.0280 0.0314 0.0492 81 O23 2py 0.0095 0.0021 0.0319 0.0010 0.0224 -0.0473 0.0690 -0.0370 0.0327 0.0053 82 O23 2pz 0.2649 0.0652 0.3277 0.4658 -0.0128 0.4125 0.1901 0.0095 -0.1378 0.0945 83 O23 2pz 0.2179 0.0300 0.2643 0.3882 0.0093 0.3338 0.1273 0.0038 -0.1161 0.0833 84 O23 2pz -0.3440 0.2354 0.0792 -0.0093 -0.0483 0.5870 0.3066 0.0292 -0.1250 0.0238 85 O23 3d2- -0.0024 -0.0001 -0.0002 -0.0008 0.0025 -0.0015 0.0020 0.0027 -0.0039 -0.0007 86 O23 3d1- 0.0038 -0.0037 0.0031 0.0009 0.0014 -0.0002 -0.0044 -0.0004 0.0010 -0.0009 87 O23 3d0 0.0008 0.0009 -0.0026 -0.0026 -0.0023 -0.0014 -0.0030 -0.0008 0.0050 0.0001 88 O23 3d1+ 0.0025 0.0007 0.0015 0.0010 0.0037 -0.0017 0.0021 0.0010 0.0004 -0.0004 89 O23 3d2+ 0.0013 -0.0002 0.0000 0.0004 0.0008 -0.0001 0.0010 0.0003 0.0022 0.0008 90 N12 1s 0.0218 0.0015 0.0816 -0.0066 -0.0390 -0.0965 0.0259 -0.0037 0.0019 -0.0024 91 N12 2px -0.0537 -0.0005 -0.1924 0.0123 0.0972 0.2340 -0.0643 0.0097 0.0011 0.0055 92 N12 2px -0.0671 -0.0083 -0.1829 0.0525 0.1669 0.2858 -0.1828 0.0341 -0.0153 0.0056 93 N12 2py -0.0934 -0.0006 -0.3354 0.0328 0.1674 0.4098 -0.1193 0.0271 0.0003 0.0098 94 N12 2py -0.1159 0.0305 -0.2964 0.0193 0.1602 0.4139 -0.1210 0.0467 -0.0246 0.0099 95 N12 2pz -0.0787 0.0004 -0.2744 0.0261 0.1386 0.3264 -0.0997 0.0182 -0.0185 0.0094 96 N12 2pz -0.0731 -0.0202 -0.3348 0.0217 0.1607 0.4092 -0.0790 0.0321 0.0061 0.0129 97 N3 1s 0.0091 0.0068 0.0258 0.0130 0.0306 -0.0104 -0.0887 0.0053 0.0042 -0.0019 98 N3 2px 0.0251 0.0195 0.0694 0.0345 0.0808 -0.0309 -0.2393 0.0151 0.0011 -0.0040 99 N3 2px 0.0308 0.0190 0.0196 0.0396 0.0949 -0.0066 -0.2587 0.0344 0.0200 -0.0035 100 N3 2pz -0.0480 -0.0394 -0.1281 -0.0707 -0.1656 0.0500 0.4746 -0.0378 -0.0216 0.0095 101 N3 2pz -0.0492 -0.0319 -0.1663 -0.0810 -0.2085 0.0674 0.5906 -0.0637 -0.0155 0.0114 102 N45 1s -0.0808 -0.0698 0.0593 0.0092 0.0345 0.0210 0.0140 -0.0095 -0.0041 0.0030 103 N45 2px 0.1999 0.1734 -0.1451 -0.0163 -0.0834 -0.0558 -0.0342 0.0266 0.0091 -0.0068 104 N45 2px 0.1774 0.2981 -0.1305 -0.0662 -0.1486 -0.0647 -0.0209 0.0465 0.0078 -0.0041 105 N45 2py 0.3450 0.3120 -0.2509 -0.0459 -0.1498 -0.0936 -0.0649 0.0503 0.0165 -0.0085 106 N45 2py 0.2869 0.2679 -0.1877 -0.0104 -0.1090 -0.0977 -0.0737 0.0578 0.0097 -0.0056 107 N45 2pz -0.2787 -0.2590 0.1983 0.0354 0.1178 0.0717 0.0489 -0.0416 -0.0105 0.0138 108 N45 2pz -0.3110 -0.2797 0.2854 0.0427 0.1872 0.1250 0.0783 -0.0612 -0.0400 0.0078 109 N6 1s -0.0441 0.0742 0.0228 -0.0057 -0.0230 0.0183 -0.0020 0.0090 -0.0021 0.0024 110 N6 2px -0.2172 0.3738 0.1101 -0.0309 -0.1126 0.0943 -0.0118 0.0542 -0.0100 0.0118 111 N6 2px -0.1948 0.4294 0.0801 -0.0356 -0.1287 0.1101 -0.0216 0.0820 -0.0083 0.0158 112 N6 2pz -0.1514 0.2684 0.0733 -0.0239 -0.0779 0.0621 -0.0090 0.0382 -0.0054 0.0104 113 N6 2pz -0.1658 0.2966 0.1052 -0.0233 -0.0992 0.0829 0.0152 0.0521 -0.0175 0.0103 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1981 -0.1744 -0.1608 -0.1426 -0.1326 -0.1047 -0.0900 Occ. No. 1.0041 1.0002 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0006 -0.0019 -0.0002 0.0065 0.0175 -0.0006 -0.0003 0.0002 -0.0004 -0.0245 2 FE1 1s -0.0022 -0.0042 0.0000 0.0176 0.0375 -0.0003 0.0026 0.0002 -0.0027 -0.0543 3 FE1 1s 0.0021 -0.0039 -0.0024 0.0007 0.0405 -0.0055 -0.0124 0.0014 0.0068 -0.0523 4 FE1 1s -0.0141 0.0142 0.0060 -0.0258 -0.3576 0.0554 0.1114 -0.0667 -0.1327 0.6299 5 FE1 1s 0.0399 -0.0138 0.0107 -1.7408 2.0091 -0.4122 0.5469 0.2823 3.3347 -0.2204 6 FE1 1s 0.0048 0.0032 -0.0029 -0.0874 -0.6394 0.0089 -0.7309 -0.0776 3.5472 -1.9558 7 FE1 2px 0.0014 0.0005 -0.0008 0.0001 0.0000 0.0018 -0.0002 -0.0021 -0.0005 0.0006 8 FE1 2px 0.0100 0.0039 -0.0059 0.0007 -0.0003 0.0130 -0.0012 -0.0150 -0.0033 0.0042 9 FE1 2px -0.0021 -0.0029 0.0017 0.0010 -0.0039 -0.0105 -0.0021 -0.0004 -0.0037 0.0069 10 FE1 2px -0.0073 -0.0251 0.0366 -0.0063 0.0338 0.2734 0.0014 -0.0570 0.0126 -0.0676 11 FE1 2px 0.0181 0.0215 -0.0293 -0.0422 -0.0018 0.1239 -0.3017 2.2030 -0.0040 -0.0747 12 FE1 2pz -0.0003 -0.0004 0.0001 -0.0012 0.0008 -0.0003 0.0034 0.0003 0.0026 0.0006 13 FE1 2pz -0.0020 -0.0027 0.0010 -0.0084 0.0055 -0.0019 0.0244 0.0022 0.0190 0.0040 14 FE1 2pz -0.0006 -0.0002 0.0007 -0.0114 -0.0171 0.0017 -0.0102 -0.0021 -0.0007 0.0270 15 FE1 2pz 0.0196 -0.0029 -0.0104 0.0484 0.2035 -0.0332 0.1830 0.0639 0.1230 -0.3341 16 FE1 2pz -0.0101 -0.0028 0.0024 0.6002 -0.8669 0.1966 -1.2816 -0.2340 -2.5177 1.1958 17 FE1 3d0 -0.0533 -0.0223 0.0293 0.0011 0.0203 -0.0041 0.0232 0.0034 0.0193 -0.0278 18 FE1 3d0 -0.0190 -0.0038 0.0101 0.0150 0.0024 -0.0045 0.0121 0.0015 -0.0071 -0.0181 19 FE1 3d0 -0.0249 -0.0040 0.0114 0.0945 -0.1457 0.0682 0.0232 -0.0277 -0.0024 0.1162 20 FE1 3d1+ -0.6081 -0.6084 0.1336 -0.0004 -0.0031 -0.0087 -0.0074 -0.0205 -0.0066 0.0056 21 FE1 3d1+ -0.1927 -0.1953 0.0361 -0.0004 -0.0018 -0.0163 -0.0061 0.0026 -0.0038 0.0028 22 FE1 3d1+ 0.0379 0.0667 -0.0839 0.0079 -0.0245 -0.0404 0.1047 -0.3766 0.0239 0.0877 23 FE1 3d2+ -0.1212 -0.1204 -0.6130 -0.0005 0.0025 0.0152 0.0061 -0.0013 0.0049 -0.0013 24 FE1 3d2+ -0.0391 -0.0429 -0.1805 -0.0012 0.0057 0.0058 0.0000 -0.0104 0.0022 -0.0116 25 FE1 3d2+ -0.0386 -0.0036 -0.0056 0.0038 -0.0481 0.0733 0.0161 0.2091 0.0016 0.1522 26 FE1 4f0 0.0000 0.0002 0.0000 0.0003 0.0003 0.0001 0.0000 -0.0001 -0.0004 -0.0006 27 FE1 4f1+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0002 0.0002 -0.0003 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0003 0.0000 30 FE2 1s -0.0005 0.0005 0.0000 0.0177 0.0130 0.0004 -0.0123 0.0008 -0.0146 -0.0331 31 FE2 1s -0.0008 0.0008 0.0000 0.0438 0.0291 0.0004 -0.0231 0.0023 -0.0329 -0.0782 32 FE2 1s -0.0026 0.0024 0.0001 0.0251 0.0287 0.0035 -0.0450 0.0004 -0.0343 -0.0636 33 FE2 1s 0.0217 -0.0129 -0.0059 -0.2820 -0.1628 0.0076 0.1597 -0.0207 0.2894 0.5115 34 FE2 1s -0.0445 0.0102 -0.0064 1.4762 -1.6589 0.4413 -1.4035 -0.3197 -2.7604 2.5475 35 FE2 1s -0.0035 -0.0007 0.0006 -0.5166 -0.1472 0.0140 1.0766 0.0821 -3.9456 0.3055 36 FE2 2px 0.0013 -0.0007 0.0017 -0.0001 0.0004 0.0036 -0.0001 0.0000 0.0003 0.0000 37 FE2 2px 0.0096 -0.0049 0.0123 -0.0009 0.0031 0.0262 -0.0010 0.0002 0.0025 -0.0001 38 FE2 2px -0.0035 0.0036 -0.0043 -0.0018 0.0013 -0.0046 -0.0048 0.0115 0.0008 0.0005 39 FE2 2px -0.0014 0.0256 -0.0453 0.0363 -0.0236 0.1425 0.0955 -0.2246 -0.0170 -0.0324 40 FE2 2px 0.0197 -0.0240 0.0468 -0.0511 0.0259 -1.7142 -0.0182 -1.3695 -0.0077 0.0291 41 FE2 2pz 0.0002 -0.0001 -0.0001 -0.0020 0.0022 -0.0001 -0.0012 -0.0003 0.0007 -0.0007 42 FE2 2pz 0.0012 -0.0004 -0.0007 -0.0143 0.0158 -0.0011 -0.0087 -0.0023 0.0049 -0.0051 43 FE2 2pz -0.0011 0.0011 0.0006 0.0322 -0.0013 -0.0024 0.0136 0.0004 -0.0186 -0.0301 44 FE2 2pz 0.0158 -0.0063 -0.0099 -0.3589 0.0991 0.0370 -0.2776 0.0047 0.1640 0.2742 45 FE2 2pz -0.0076 0.0029 -0.0028 1.3021 -1.3203 0.0306 0.7954 0.0183 -1.9359 0.6096 46 FE2 3d0 0.1675 -0.1773 -0.1248 0.0187 -0.0144 -0.0007 0.0156 0.0005 -0.0200 0.0017 47 FE2 3d0 0.0394 -0.0430 -0.0309 -0.0005 0.0034 0.0011 0.0127 -0.0030 0.0000 0.0048 48 FE2 3d0 0.0242 -0.0040 0.0111 -0.1511 0.1201 -0.0727 0.0492 0.1145 0.2385 -0.0960 49 FE2 3d1+ 0.5465 -0.5492 0.3258 0.0014 -0.0021 -0.0181 0.0021 -0.0212 -0.0031 0.0019 50 FE2 3d1+ 0.1182 -0.1208 0.0598 0.0001 0.0010 0.0140 0.0005 -0.0041 0.0005 -0.0036 51 FE2 3d1+ -0.0288 0.0632 -0.0883 -0.0184 0.0148 -0.2469 0.0386 -0.2449 0.0336 -0.0173 52 FE2 3d2+ -0.2874 0.2906 0.5404 0.0009 0.0000 0.0097 0.0015 -0.0061 0.0002 0.0047 53 FE2 3d2+ -0.0671 0.0734 0.1100 -0.0030 0.0047 0.0109 -0.0001 0.0072 0.0043 -0.0058 54 FE2 3d2+ -0.0244 -0.0129 -0.0182 0.0251 -0.0420 -0.1464 0.0005 -0.1753 -0.0428 0.0924 55 FE2 4f0 -0.0003 0.0002 0.0000 -0.0002 -0.0006 -0.0001 0.0007 -0.0001 -0.0002 0.0009 56 FE2 4f1+ -0.0004 0.0005 0.0000 0.0000 0.0000 -0.0003 -0.0001 -0.0001 -0.0001 -0.0003 57 FE2 4f2+ 0.0002 -0.0003 -0.0008 -0.0001 0.0000 0.0004 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ 0.0001 0.0000 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0005 59 H1 1s 0.0251 0.0004 0.0052 -0.0076 -0.0180 -0.0041 0.0195 0.0083 0.0172 0.0349 60 H1 1s 0.0362 0.0059 0.0079 0.0371 0.0601 -0.0627 -0.0437 0.0039 -0.0682 -0.1531 61 H23 1s -0.0218 -0.0067 -0.0087 -0.0165 -0.0320 0.0034 0.0363 -0.0048 0.0316 0.0754 62 H23 1s -0.0351 -0.0077 -0.0076 0.1007 0.0682 0.0368 -0.0120 -0.0042 -0.1302 -0.3163 63 O1 1s 0.0362 0.0055 0.0055 -0.0238 -0.0411 -0.0341 0.0308 0.0237 0.0227 0.0516 64 O1 1s -0.0498 -0.0166 0.0017 0.0819 0.1326 0.1819 -0.0838 -0.1052 -0.0829 -0.2109 65 O1 2px 0.0541 -0.0024 0.0147 0.0180 0.0238 0.0505 -0.0070 -0.0396 -0.0145 -0.0109 66 O1 2px 0.0610 0.0025 0.0102 -0.0112 0.0252 0.1037 -0.0342 -0.0738 -0.0074 0.0122 67 O1 2px 0.0033 0.0047 -0.0040 -0.1463 -0.1980 0.3729 0.1489 -0.0747 0.2312 0.5118 68 O1 2pz -0.0172 -0.0253 0.1085 -0.0195 0.0056 -0.0396 0.0295 -0.0480 0.0034 0.0210 69 O1 2pz -0.0211 -0.0253 0.1022 -0.0247 -0.0004 -0.0524 0.0576 -0.0624 0.0130 0.0433 70 O1 2pz -0.0256 -0.0425 0.0650 0.1859 -0.1541 -0.1453 -0.1753 -0.5334 -0.2724 0.0300 71 O1 3d0 -0.0018 -0.0003 -0.0013 -0.0008 -0.0004 -0.0037 -0.0019 0.0018 -0.0006 0.0001 72 O1 3d1+ -0.0009 -0.0022 0.0030 0.0011 -0.0012 0.0006 -0.0007 0.0014 -0.0008 0.0000 73 O1 3d2+ 0.0022 0.0001 0.0005 0.0013 0.0020 0.0032 -0.0010 -0.0021 -0.0005 -0.0008 74 O23 1s -0.0349 -0.0083 -0.0057 -0.0449 -0.0764 0.0318 0.0640 -0.0170 0.0408 0.1144 75 O23 1s 0.0476 0.0224 -0.0009 0.1548 0.2300 -0.1719 -0.2240 0.0857 -0.1794 -0.4162 76 O23 2px -0.0730 0.0253 0.0042 -0.0141 -0.0063 0.0879 0.0126 -0.0572 0.0104 -0.0091 77 O23 2px -0.0708 0.0256 -0.0036 0.0138 0.0012 0.0489 0.0326 -0.0404 0.0004 -0.0566 78 O23 2px -0.0636 -0.0010 -0.0249 0.2566 0.0159 0.6049 0.1941 -0.2501 -0.2124 -0.2873 79 O23 2py 0.0962 -0.0041 0.0212 -0.0259 -0.0426 0.0104 0.0338 -0.0058 0.0231 0.0576 80 O23 2py 0.1017 0.0057 0.0166 0.0308 -0.0395 0.0736 0.1137 -0.0448 0.0132 0.0108 81 O23 2py 0.0406 0.0150 0.0004 0.2860 0.3559 0.0002 -0.0698 0.0502 -0.3102 -1.3385 82 O23 2pz -0.0096 0.0446 -0.0923 -0.0398 0.0139 0.0318 0.0578 0.0491 0.0193 0.0399 83 O23 2pz -0.0047 0.0406 -0.0891 -0.0553 0.0101 0.0314 0.0908 0.0617 0.0346 0.0764 84 O23 2pz -0.0328 0.0549 -0.0678 0.2906 -0.2496 0.4962 -0.4296 0.3352 -0.3994 0.0796 85 O23 3d2- -0.0009 0.0000 -0.0004 0.0019 0.0028 -0.0039 -0.0027 0.0022 -0.0007 -0.0018 86 O23 3d1- -0.0011 -0.0027 0.0018 -0.0018 0.0019 -0.0003 -0.0003 0.0004 0.0003 0.0002 87 O23 3d0 0.0021 0.0005 0.0014 -0.0013 -0.0003 0.0040 -0.0028 -0.0023 -0.0010 0.0009 88 O23 3d1+ 0.0008 -0.0002 0.0023 -0.0012 0.0011 0.0010 0.0004 0.0029 0.0008 0.0000 89 O23 3d2+ 0.0024 0.0011 0.0009 -0.0012 -0.0017 -0.0006 0.0014 0.0005 0.0006 -0.0001 90 N12 1s 0.0062 0.0044 -0.0066 0.0089 0.0310 0.0044 0.0248 -0.0050 0.0129 -0.0356 91 N12 2px -0.0234 -0.0192 0.0166 -0.0106 -0.0190 -0.0227 0.0049 0.0643 0.0072 0.0278 92 N12 2px -0.0372 -0.0404 0.0574 0.0034 0.0115 -0.0021 0.0524 -0.0063 0.0429 -0.0148 93 N12 2py -0.0286 -0.0204 0.0365 -0.0172 -0.0302 -0.0004 0.0254 -0.0404 0.0125 0.0724 94 N12 2py -0.0584 -0.0369 0.0419 0.0094 -0.0182 0.0296 0.1478 -0.1410 0.0860 0.1548 95 N12 2pz -0.0281 -0.0214 0.0260 -0.0053 -0.0455 0.0070 -0.0736 -0.0234 -0.0785 0.0918 96 N12 2pz -0.0410 -0.0394 0.0512 -0.0134 -0.0130 0.0035 -0.0334 -0.0761 -0.0778 0.0834 97 N3 1s -0.0062 -0.0055 0.0071 0.0045 0.0132 -0.0079 0.0065 0.0096 0.0036 -0.0160 98 N3 2px -0.0129 -0.0106 0.0192 0.0071 -0.0031 -0.0079 -0.0377 0.0012 -0.0326 0.0146 99 N3 2px -0.0358 -0.0323 0.0395 -0.0068 -0.0361 0.0159 -0.0860 -0.1461 -0.0917 0.0639 100 N3 2pz 0.0396 0.0358 -0.0453 -0.0108 -0.0200 0.0137 0.0038 0.0072 -0.0089 0.0538 101 N3 2pz 0.0646 0.0652 -0.0825 -0.0243 -0.0023 0.0087 0.0497 0.0720 0.0262 0.0683 102 N45 1s 0.0055 -0.0052 0.0112 0.0455 0.0001 0.0140 0.0081 0.0052 -0.0239 -0.0404 103 N45 2px -0.0177 0.0183 -0.0317 -0.0171 -0.0261 -0.1010 0.0211 -0.0364 0.0081 0.0298 104 N45 2px -0.0230 0.0371 -0.0657 0.0317 -0.0551 -0.1094 0.1176 -0.0363 -0.0045 -0.0238 105 N45 2py -0.0260 0.0238 -0.0553 -0.0286 -0.0382 0.0456 0.0400 0.0447 0.0344 0.0993 106 N45 2py -0.0304 0.0227 -0.0574 0.0701 -0.1079 0.1299 0.1787 0.1455 0.0153 0.1719 107 N45 2pz 0.0223 -0.0214 0.0452 0.0958 -0.0416 -0.0056 0.0750 0.0168 -0.1106 -0.0619 108 N45 2pz 0.0380 -0.0372 0.0750 0.0389 0.0592 -0.0401 -0.0416 0.0691 -0.1706 -0.2362 109 N6 1s -0.0068 0.0064 -0.0109 0.0230 -0.0016 -0.0152 0.0040 -0.0002 -0.0137 -0.0194 110 N6 2px -0.0366 0.0341 -0.0614 0.0176 0.0203 -0.0061 -0.0237 0.0173 -0.0199 -0.0481 111 N6 2px -0.0543 0.0477 -0.0889 -0.0177 0.0437 0.1127 -0.1002 0.0566 -0.0312 -0.0568 112 N6 2pz -0.0274 0.0261 -0.0419 0.0491 -0.0230 0.0001 0.0441 0.0007 -0.0549 -0.0399 113 N6 2pz -0.0321 0.0387 -0.0647 0.0282 0.0091 0.0402 0.0314 0.0148 -0.0762 -0.1153 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0769 -0.0556 -0.0405 -0.0292 -0.0253 -0.0204 -0.0051 0.0069 0.0115 0.0342 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0024 -0.0017 -0.0019 -0.0030 -0.0050 -0.0081 -0.0027 0.0172 0.0166 -0.0016 2 FE1 1s -0.0051 -0.0033 -0.0008 -0.0041 -0.0114 -0.0174 -0.0014 0.0404 0.0162 0.0051 3 FE1 1s -0.0066 -0.0057 -0.0181 -0.0172 -0.0085 -0.0188 -0.0221 0.0328 0.1190 -0.0373 4 FE1 1s 0.1283 -0.0020 0.3964 0.0352 -0.5963 -0.0859 -0.3787 0.6627 -2.0731 0.5730 5 FE1 1s 0.1764 0.2736 3.7848 0.2463 2.6411 0.3229 0.2625 -4.9943 -1.0701 -2.6307 6 FE1 1s -0.2264 0.2956 1.9042 0.3232 0.5704 0.2117 0.5492 -1.7133 -0.9058 -0.5708 7 FE1 2px -0.0024 0.0001 0.0006 -0.0007 0.0012 0.0028 0.0014 0.0007 -0.0002 -0.0015 8 FE1 2px -0.0170 0.0007 0.0042 -0.0054 0.0089 0.0200 0.0102 0.0049 -0.0014 -0.0110 9 FE1 2px -0.0196 -0.0034 0.0022 -0.0158 -0.0010 0.0084 -0.0029 -0.0113 -0.0077 0.0066 10 FE1 2px 0.5048 -0.1271 -0.0246 0.4016 -0.0414 0.1151 0.0928 0.0482 0.0243 -0.0452 11 FE1 2px -0.1286 1.1411 0.0430 0.2564 0.4468 0.4988 0.3406 1.0806 0.3025 -1.0292 12 FE1 2pz 0.0008 -0.0008 0.0000 -0.0005 0.0007 -0.0031 -0.0039 0.0082 -0.0039 -0.0008 13 FE1 2pz 0.0057 -0.0054 0.0002 -0.0037 0.0052 -0.0226 -0.0285 0.0597 -0.0284 -0.0057 14 FE1 2pz 0.0090 -0.0049 0.0064 0.0070 0.0397 -0.0192 -0.0170 -0.0157 0.0052 -0.0143 15 FE1 2pz -0.0834 0.0210 -0.3313 -0.1529 -0.1936 0.2609 0.5681 0.3260 0.6487 0.1580 16 FE1 2pz 0.1977 -0.3147 -1.2762 -0.3025 -1.1672 -0.4492 -1.2835 3.5117 0.7266 1.4497 17 FE1 3d0 -0.0038 0.0002 0.0039 -0.0022 -0.0317 -0.0097 -0.0736 0.0274 0.0849 0.0163 18 FE1 3d0 -0.0030 0.0013 0.0212 -0.0014 -0.0274 -0.0084 -0.0861 0.0063 -0.0030 -0.0161 19 FE1 3d0 -0.0149 0.0325 -0.3230 0.3022 0.4779 -0.1102 0.4415 -0.9695 0.0556 0.0994 20 FE1 3d1+ 0.0150 -0.0243 0.0024 0.0212 0.0114 0.0629 0.0041 -0.0071 -0.0080 0.0074 21 FE1 3d1+ -0.0149 0.0033 0.0018 0.0089 0.0204 0.0407 0.0024 0.0037 0.0025 0.0040 22 FE1 3d1+ -0.1507 -0.0236 -0.0221 0.0001 -0.3240 -0.2063 -0.1556 -0.2635 -0.1875 0.2192 23 FE1 3d2+ -0.0139 0.0156 -0.0017 0.0045 0.0212 0.0390 -0.0118 0.0244 0.0113 -0.0113 24 FE1 3d2+ 0.0165 -0.0237 0.0021 -0.0024 0.0308 0.0304 0.0038 0.0241 0.0205 -0.0131 25 FE1 3d2+ -0.3264 0.5200 -0.0378 0.3055 -0.3508 -0.1189 -0.1357 -0.1198 -0.2208 0.1331 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0010 0.0021 -0.0006 0.0007 0.0006 27 FE1 4f1+ 0.0004 -0.0006 0.0000 -0.0003 -0.0002 -0.0003 0.0004 0.0003 -0.0001 -0.0011 28 FE1 4f2+ 0.0003 0.0002 -0.0001 -0.0007 -0.0002 -0.0014 -0.0001 -0.0008 0.0002 0.0008 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0002 -0.0005 -0.0002 0.0008 0.0000 -0.0012 0.0002 30 FE2 1s -0.0002 -0.0014 0.0082 0.0096 0.0358 -0.0034 0.0399 0.0133 0.0484 0.0939 31 FE2 1s -0.0019 -0.0035 0.0117 0.0212 0.0822 -0.0089 0.0797 0.0289 0.0894 0.1965 32 FE2 1s 0.0060 -0.0017 0.0477 0.0259 0.0845 -0.0049 0.1404 0.0366 0.2002 0.2976 33 FE2 1s 0.0400 -0.0337 -0.2430 0.0617 0.0846 -0.3374 -1.5545 -0.1515 -2.5056 -2.2140 34 FE2 1s 0.3013 -0.4019 -3.3815 -0.1820 -1.6608 -0.5699 0.3379 5.0984 4.2467 3.8975 35 FE2 1s -0.0738 -0.2220 -2.1101 -0.3715 -0.9757 0.0172 -0.4362 1.4969 0.5068 0.3279 36 FE2 2px -0.0020 -0.0001 0.0000 -0.0027 0.0044 0.0038 0.0011 0.0035 0.0022 -0.0049 37 FE2 2px -0.0149 -0.0005 -0.0003 -0.0200 0.0321 0.0281 0.0082 0.0257 0.0163 -0.0365 38 FE2 2px -0.0067 0.0057 -0.0010 0.0110 0.0171 0.0189 0.0075 0.0196 0.0082 -0.0242 39 FE2 2px 0.3508 -0.3380 0.0125 -0.1399 -0.3722 -0.3317 -0.1860 -0.4822 -0.1999 0.5778 40 FE2 2px -1.0971 -0.4420 0.1152 -1.5067 0.7160 -0.3032 0.1797 0.0199 0.2684 -0.1690 41 FE2 2pz -0.0014 0.0006 -0.0023 -0.0028 -0.0103 0.0038 0.0005 -0.0030 0.0027 -0.0052 42 FE2 2pz -0.0100 0.0048 -0.0167 -0.0204 -0.0759 0.0282 0.0040 -0.0219 0.0203 -0.0384 43 FE2 2pz -0.0085 0.0038 -0.0034 0.0006 -0.0129 0.0065 -0.0109 -0.0435 -0.0286 -0.0188 44 FE2 2pz 0.1769 -0.1000 0.1196 0.0927 0.6564 -0.2896 0.0740 1.1732 0.2009 0.7839 45 FE2 2pz -0.1330 -0.1716 -2.9324 -0.6892 -2.0490 0.4262 0.7006 2.1400 1.4270 0.9223 46 FE2 3d0 0.0021 0.0039 0.0682 0.0058 -0.0103 0.0002 -0.0223 -0.0263 0.0244 -0.0006 47 FE2 3d0 -0.0026 0.0056 0.0345 -0.0013 -0.0686 -0.0006 -0.0492 0.0100 -0.0473 -0.0155 48 FE2 3d0 0.0620 -0.1275 -0.4924 -0.2791 0.8121 0.1768 1.1044 0.9912 0.8480 0.3580 49 FE2 3d1+ -0.0012 0.0495 -0.0018 0.0059 -0.0062 -0.0126 -0.0043 -0.0049 -0.0058 0.0129 50 FE2 3d1+ 0.0338 0.0028 -0.0041 0.0101 0.0019 0.0045 0.0011 0.0013 0.0039 -0.0117 51 FE2 3d1+ -0.0318 -0.3134 0.0582 -0.2679 -0.0183 -0.0147 0.0910 0.0475 0.0640 -0.1039 52 FE2 3d2+ -0.0441 -0.0304 0.0060 -0.0105 0.0001 -0.0071 0.0064 0.0033 -0.0004 -0.0032 53 FE2 3d2+ 0.0176 -0.0290 0.0052 -0.0037 0.0016 0.0109 0.0102 0.0106 0.0084 -0.0099 54 FE2 3d2+ -0.3943 0.3219 -0.0716 0.0641 -0.0097 -0.2477 -0.1476 -0.2188 -0.0757 0.2145 55 FE2 4f0 0.0008 0.0004 0.0021 0.0004 -0.0007 -0.0003 -0.0013 0.0003 -0.0015 -0.0007 56 FE2 4f1+ 0.0012 0.0005 0.0002 -0.0016 0.0014 0.0010 -0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ -0.0012 -0.0014 0.0006 -0.0013 0.0009 0.0007 -0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 0.0001 0.0000 -0.0009 0.0007 59 H1 1s 0.0308 -0.0490 -0.0141 0.0069 0.0122 0.0136 -0.0229 0.0117 -0.0805 -0.0111 60 H1 1s -0.3011 0.2828 0.0453 -0.1429 0.1421 -0.0942 -0.0882 0.1614 -0.2318 -0.2158 61 H23 1s -0.0083 0.0398 -0.0243 -0.0005 0.0464 -0.0513 -0.0048 0.0489 -0.1289 -0.0513 62 H23 1s 0.2212 -0.2668 0.0532 0.1223 -0.1198 0.0417 -0.3043 0.0513 -0.5829 -0.2937 63 O1 1s 0.0465 -0.0390 0.0007 0.0277 -0.0155 -0.0121 -0.0467 -0.0181 -0.0437 -0.0038 64 O1 1s -0.0516 0.0370 0.0149 -0.0421 0.0534 0.0553 0.1222 0.0702 0.1409 0.0247 65 O1 2px -0.0781 0.1169 0.0253 -0.0209 -0.0417 -0.0460 -0.0145 -0.0210 0.0617 -0.0634 66 O1 2px -0.0314 0.1280 0.0296 -0.0110 -0.0385 -0.0805 0.0332 -0.0538 0.1823 -0.0592 67 O1 2px 1.5532 -1.5904 -0.1704 0.7637 -0.0745 0.2490 -0.2892 -0.2017 -0.8671 0.8664 68 O1 2pz 0.0163 0.0186 0.0547 0.0502 -0.0925 0.0301 0.0212 0.0504 -0.0414 -0.0556 69 O1 2pz 0.0155 0.0184 0.0837 0.0443 -0.2203 0.0474 0.0158 0.0833 -0.0920 -0.0529 70 O1 2pz -0.2279 -0.3216 -0.4092 -0.3363 0.6881 -0.7241 -0.5140 -1.1882 0.1547 0.3403 71 O1 3d0 0.0020 0.0016 0.0002 0.0014 -0.0023 -0.0029 -0.0005 -0.0033 0.0013 0.0027 72 O1 3d1+ -0.0003 -0.0010 -0.0014 -0.0003 0.0025 -0.0024 -0.0040 -0.0063 -0.0026 -0.0051 73 O1 3d2+ -0.0016 0.0017 -0.0014 -0.0028 0.0028 -0.0005 -0.0003 0.0035 -0.0090 -0.0052 74 O23 1s -0.0175 0.0350 0.0119 -0.0238 0.0426 -0.0140 -0.0444 0.0316 -0.0532 -0.0979 75 O23 1s -0.0484 -0.0213 0.0149 0.0575 -0.1247 0.0266 0.0919 -0.0846 0.1279 0.4043 76 O23 2px 0.0843 0.0388 -0.0179 -0.0911 0.1248 -0.0452 0.1040 0.0950 0.0033 -0.0485 77 O23 2px 0.1150 0.0462 -0.0146 -0.1393 0.1739 -0.0781 0.1326 0.1732 -0.0570 -0.1297 78 O23 2px 0.1047 -0.1746 -0.1328 1.2965 -1.9680 0.2489 -1.0463 -1.6473 -0.3935 1.1270 79 O23 2py -0.1091 0.0914 -0.0393 0.0488 0.0563 -0.0869 0.0493 0.0545 -0.0824 0.1230 80 O23 2py -0.0935 0.1105 -0.0361 0.0736 -0.0432 -0.1285 -0.0035 0.0771 -0.2806 0.1665 81 O23 2py 1.1780 -1.4752 0.2162 -0.2076 -0.7997 0.9597 0.0158 -0.5958 1.0957 -0.7147 82 O23 2pz -0.0128 -0.0103 0.1083 -0.1191 -0.1383 0.0085 -0.0119 0.0392 -0.0657 -0.0473 83 O23 2pz -0.0127 0.0001 0.1677 -0.1890 -0.3024 0.0573 -0.0104 0.1061 -0.1256 -0.0358 84 O23 2pz 0.1564 0.3788 -0.8673 1.6263 0.8890 -0.3437 -0.5064 -0.9019 0.2633 -0.8788 85 O23 3d2- 0.0032 -0.0037 -0.0029 0.0028 0.0000 -0.0024 -0.0018 0.0020 -0.0163 -0.0037 86 O23 3d1- -0.0016 -0.0035 0.0036 -0.0020 -0.0057 -0.0009 0.0085 0.0059 0.0025 0.0142 87 O23 3d0 -0.0022 -0.0012 0.0015 -0.0011 0.0011 0.0049 0.0005 -0.0011 0.0041 -0.0009 88 O23 3d1+ 0.0027 0.0045 0.0009 -0.0032 -0.0008 0.0067 0.0000 0.0036 0.0022 0.0105 89 O23 3d2+ 0.0033 -0.0022 0.0017 -0.0016 -0.0003 -0.0011 0.0022 -0.0010 0.0107 0.0020 90 N12 1s -0.0060 -0.0026 0.0040 -0.0009 -0.0142 -0.0021 0.0013 0.0661 -0.0311 0.0109 91 N12 2px 0.0564 -0.0164 -0.0163 -0.0763 -0.0381 -0.2189 -0.0288 -0.1588 0.0262 0.0984 92 N12 2px 0.2994 -0.2130 -0.0972 -0.1977 -0.0164 -0.6017 0.0339 -0.4725 0.1487 0.3556 93 N12 2py -0.0190 0.0030 -0.0256 0.0873 0.0602 0.1467 -0.1103 -0.0661 0.0521 0.0384 94 N12 2py -0.1455 0.1346 -0.1837 0.3682 0.0930 0.3986 -0.2741 -0.2538 0.1097 0.2859 95 N12 2pz 0.0333 -0.0208 0.0438 -0.0353 -0.0129 -0.0115 0.2356 -0.1655 -0.0889 -0.1005 96 N12 2pz 0.0822 -0.0583 0.1446 -0.1251 -0.0766 0.0036 0.6223 -0.4417 -0.2145 -0.4482 97 N3 1s -0.0003 0.0017 0.0016 -0.0051 -0.0113 -0.0083 -0.0034 0.0244 -0.0184 0.0153 98 N3 2px -0.0152 0.0152 0.0166 0.0211 -0.0077 0.0875 0.0413 -0.0820 -0.0606 0.1062 99 N3 2px -0.0005 0.0234 0.0898 0.0854 -0.1024 0.2306 0.0222 -0.2710 -0.2163 0.3411 100 N3 2pz -0.0148 0.0311 0.0055 0.0167 0.0395 0.0734 0.0598 -0.0855 -0.0075 -0.0210 101 N3 2pz -0.0741 0.1017 0.0358 0.0284 0.0279 0.2102 0.1123 -0.2219 -0.0288 -0.0721 102 N45 1s -0.0017 -0.0110 -0.0009 0.0137 0.0746 -0.0116 0.0069 0.0042 -0.0163 0.0251 103 N45 2px 0.1907 0.1709 0.0308 0.1995 -0.1084 -0.0597 0.0301 0.0224 0.0299 -0.0962 104 N45 2px 0.7114 0.3812 0.0809 0.5669 -0.2826 -0.1371 0.1805 0.0582 0.0994 -0.3462 105 N45 2py -0.1090 -0.1372 0.0924 0.0193 -0.0914 -0.0076 -0.0188 0.0054 0.0121 -0.1298 106 N45 2py -0.4418 -0.3245 0.1851 0.0100 -0.1289 -0.0664 -0.0199 -0.0992 -0.0352 -0.3894 107 N45 2pz -0.0687 -0.0764 0.2643 0.1439 0.1734 -0.1080 0.0388 0.0234 0.0739 0.0412 108 N45 2pz -0.1295 -0.2785 0.6832 0.5331 1.3215 -0.4064 0.5233 0.4319 0.6602 0.2042 109 N6 1s 0.0025 0.0062 0.0002 0.0138 0.0227 -0.0152 -0.0025 -0.0078 -0.0199 0.0309 110 N6 2px -0.0098 -0.0371 -0.0417 0.1620 -0.0011 -0.0714 0.0581 0.0050 0.0068 0.0577 111 N6 2px -0.0212 -0.0848 -0.0947 0.5189 -0.1374 -0.3118 0.0746 -0.0466 -0.0195 0.3664 112 N6 2pz 0.0956 0.0776 0.1199 -0.0724 0.0915 0.0405 -0.0622 -0.0308 -0.0113 0.0807 113 N6 2pz 0.2925 0.1929 0.3140 -0.2412 0.5102 0.0790 -0.0760 -0.0114 0.0637 0.4435 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0489 0.0756 0.0875 0.1146 0.1206 0.1554 0.1590 0.1947 0.2037 0.2178 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0344 -0.0098 0.0661 0.0003 -0.0804 -0.0173 0.0346 -0.0063 -0.0102 -0.0074 2 FE1 1s -0.0676 -0.0191 0.1265 0.0095 -0.1581 -0.0156 0.0475 0.0027 -0.0138 -0.0124 3 FE1 1s -0.1104 -0.0371 0.2384 -0.0412 -0.2671 -0.1430 0.2118 -0.0852 -0.0618 -0.0352 4 FE1 1s 0.7454 0.7916 -1.8535 1.2413 0.2547 2.0767 -2.5897 0.2313 0.4247 0.1797 5 FE1 1s -1.4985 4.5796 -5.0412 4.8451 -6.7890 -3.3234 5.9803 3.8666 -2.9989 -2.3296 6 FE1 1s -0.1798 0.5300 -0.5283 0.4988 -0.4198 -0.2430 0.4968 0.3294 -0.0525 -0.1050 7 FE1 2px 0.0020 0.0046 0.0028 0.0029 -0.0005 -0.0135 -0.0097 -0.0024 0.0057 -0.0005 8 FE1 2px 0.0147 0.0331 0.0206 0.0209 -0.0035 -0.0983 -0.0707 -0.0178 0.0414 -0.0038 9 FE1 2px 0.0123 0.0321 0.0294 0.0273 0.0050 -0.0746 -0.0544 -0.0121 0.0440 -0.0198 10 FE1 2px -0.1896 -0.8075 -0.6458 -0.3890 -0.2060 0.9817 0.7744 0.0913 -0.6982 0.3169 11 FE1 2px -0.4010 0.3627 -0.6774 -0.6437 -0.4163 -0.7231 -0.5984 0.1718 -0.0136 -0.4912 12 FE1 2pz -0.0007 -0.0004 0.0026 -0.0021 0.0005 -0.0078 0.0121 0.0004 0.0005 -0.0005 13 FE1 2pz -0.0048 -0.0028 0.0186 -0.0156 0.0040 -0.0568 0.0877 0.0028 0.0039 -0.0034 14 FE1 2pz -0.0210 0.0150 -0.0014 0.0100 -0.0250 -0.0570 0.0886 0.0405 0.0125 -0.0064 15 FE1 2pz 0.3367 -0.6522 0.1029 -0.8477 1.7329 0.5038 -1.1642 -0.7418 -0.3835 0.2124 16 FE1 2pz 0.6560 -1.5378 1.5852 -1.4534 1.5362 0.7857 -1.5327 -1.2499 0.5609 0.5000 17 FE1 3d0 -0.0078 0.0187 -0.0206 0.0267 -0.0521 0.0337 -0.0370 -0.0933 -0.0264 -0.0061 18 FE1 3d0 0.0099 0.0556 -0.0706 0.0505 -0.0549 0.0259 -0.0236 -0.1251 -0.0299 -0.0056 19 FE1 3d0 -0.4797 -0.2434 0.9554 -0.0407 -0.2527 -0.2150 0.5495 3.1835 1.3768 0.1154 20 FE1 3d1+ 0.0188 -0.0004 0.0014 -0.0052 -0.0042 -0.0480 -0.0261 -0.0045 -0.0056 -0.0307 21 FE1 3d1+ 0.0204 0.0093 0.0000 -0.0297 -0.0080 0.0210 0.0262 -0.0020 -0.0486 -0.0243 22 FE1 3d1+ -0.2892 -0.0689 -0.0134 0.0852 0.0922 0.1495 -0.0440 -0.0320 0.2759 -0.3323 23 FE1 3d2+ 0.0077 0.0156 0.0023 0.0017 0.0011 0.0218 0.0237 0.0049 -0.0499 -0.0032 24 FE1 3d2+ 0.0271 0.0110 0.0057 0.0208 -0.0009 -0.0211 0.0085 0.0050 -0.0469 0.0465 25 FE1 3d2+ -0.5387 -0.1571 -0.1291 -0.1598 0.0337 -0.1151 -0.3720 0.0977 0.7277 -0.1304 26 FE1 4f0 -0.0013 0.0009 0.0003 0.0010 -0.0017 0.0010 0.0001 0.0017 0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0004 -0.0002 0.0004 0.0012 -0.0001 -0.0004 -0.0005 -0.0001 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 -0.0001 -0.0003 -0.0003 0.0008 0.0007 0.0005 -0.0013 0.0017 29 FE1 4f3+ -0.0002 -0.0004 0.0005 0.0007 -0.0014 0.0011 -0.0019 -0.0010 -0.0005 0.0000 30 FE2 1s -0.0286 0.0225 -0.0241 0.0260 -0.0077 0.0096 -0.0100 -0.0166 0.0130 0.0053 31 FE2 1s -0.0620 0.0463 -0.0517 0.0605 -0.0258 0.0300 -0.0367 -0.0428 0.0214 0.0122 32 FE2 1s -0.0821 0.0766 -0.0737 0.0569 0.0200 -0.0165 0.0423 -0.0190 0.0711 0.0138 33 FE2 1s 0.5530 -0.3528 0.4170 0.1582 -1.1872 1.3128 -1.9749 -1.1444 -1.1367 -0.1338 34 FE2 1s 0.3672 -4.8060 6.0869 -5.2813 6.4283 2.0882 -4.3273 -3.2357 3.1937 2.2689 35 FE2 1s 0.4145 -0.5088 0.3417 -0.5704 0.7303 0.1299 -0.3409 -0.5301 0.1063 0.1315 36 FE2 2px 0.0020 -0.0101 0.0000 0.0164 0.0023 -0.0010 0.0011 -0.0024 0.0042 -0.0017 37 FE2 2px 0.0147 -0.0748 0.0000 0.1214 0.0170 -0.0078 0.0084 -0.0178 0.0310 -0.0124 38 FE2 2px -0.0069 -0.0527 0.0005 0.0685 0.0180 -0.0091 -0.0034 -0.0091 0.0172 -0.0382 39 FE2 2px 0.1670 1.2542 0.2557 -1.3343 -0.2270 0.1414 -0.0503 0.1562 -0.2868 0.7146 40 FE2 2px 1.0089 0.1270 0.4089 0.5229 0.0767 0.7750 0.5716 -0.0699 0.1144 -0.1478 41 FE2 2pz 0.0001 -0.0006 0.0019 0.0040 -0.0107 0.0071 -0.0093 0.0032 -0.0042 -0.0022 42 FE2 2pz 0.0009 -0.0042 0.0143 0.0294 -0.0788 0.0528 -0.0691 0.0239 -0.0309 -0.0167 43 FE2 2pz -0.0085 0.0378 -0.0328 0.0537 -0.0704 0.0234 -0.0171 0.0184 -0.0001 -0.0084 44 FE2 2pz 0.1592 -0.5707 0.3181 -0.8396 1.3308 0.0622 -0.4809 -1.5789 -0.3111 0.2619 45 FE2 2pz 0.5483 -1.5205 1.5753 -1.6658 2.0870 0.5699 -1.2451 -1.0677 0.6630 0.5603 46 FE2 3d0 -0.0114 0.0201 -0.0023 0.0198 -0.0436 0.0118 -0.0032 -0.0441 0.0139 0.0031 47 FE2 3d0 0.0197 0.0268 -0.0193 0.0173 -0.0125 0.0320 -0.0282 -0.0507 0.0114 0.0036 48 FE2 3d0 0.1027 -1.1062 0.3744 -0.9323 1.2549 -0.3321 -0.3036 0.3332 -1.3331 -0.1828 49 FE2 3d1+ -0.0157 0.0124 -0.0142 -0.0455 -0.0165 -0.0010 -0.0096 -0.0031 0.0446 0.0366 50 FE2 3d1+ 0.0038 -0.0340 0.0126 0.0452 0.0096 0.0009 -0.0055 -0.0093 0.0535 0.0113 51 FE2 3d1+ 0.3647 0.2492 -0.0828 0.1599 -0.1021 -0.2458 0.0782 0.2165 -1.4466 0.3048 52 FE2 3d2+ 0.0022 0.0223 -0.0119 -0.0145 -0.0081 -0.0269 -0.0084 0.0059 -0.0857 -0.0224 53 FE2 3d2+ 0.0236 0.0083 0.0062 0.0328 0.0088 -0.0337 -0.0097 0.0117 -0.0642 0.0341 54 FE2 3d2+ -0.1786 -0.3621 0.1917 -0.1001 0.0438 0.8560 0.3301 -0.2175 2.0597 0.4611 55 FE2 4f0 0.0007 0.0006 -0.0010 0.0010 0.0003 -0.0003 0.0011 0.0009 0.0010 0.0002 56 FE2 4f1+ -0.0003 -0.0001 0.0007 0.0015 0.0010 0.0000 0.0000 -0.0004 -0.0001 -0.0038 57 FE2 4f2+ -0.0002 -0.0008 0.0009 0.0015 0.0009 0.0000 -0.0005 -0.0003 0.0012 -0.0027 58 FE2 4f3+ -0.0001 0.0011 -0.0006 0.0019 -0.0020 0.0014 -0.0020 -0.0005 -0.0010 -0.0004 59 H1 1s -0.0068 0.0012 -0.0021 -0.0293 0.0841 -0.0179 0.0422 0.0290 -0.0045 -0.1604 60 H1 1s 0.0984 0.0151 -0.0866 -0.3188 0.7825 -0.1268 0.5764 0.0984 0.1689 -2.2053 61 H23 1s 0.0747 -0.0183 -0.0326 -0.0417 0.1033 -0.0725 0.0680 0.0718 0.0327 0.1711 62 H23 1s 0.4990 -0.0606 -0.3556 -0.3158 0.8513 -0.9489 0.8545 0.3429 0.1418 2.2169 63 O1 1s 0.0097 0.0039 -0.0236 -0.0511 0.0715 0.0014 0.0604 -0.0117 -0.0171 -0.0257 64 O1 1s -0.0019 -0.0851 0.1385 0.5393 -0.3726 -0.0575 -0.6075 -0.0322 0.0302 0.2095 65 O1 2px 0.0663 0.0153 -0.0395 -0.0414 -0.0012 -0.0114 0.0114 -0.0018 -0.0473 0.2204 66 O1 2px 0.1146 -0.0091 -0.0305 -0.1221 -0.0739 -0.0143 0.0326 0.0913 -0.1895 0.7175 67 O1 2px -0.4449 -0.2829 0.3858 0.5770 -0.5964 0.2131 -1.0017 0.1951 -0.6077 1.8063 68 O1 2pz -0.0476 -0.0123 -0.0291 -0.0742 -0.0908 -0.0854 0.0026 0.0351 0.0161 -0.0011 69 O1 2pz -0.0865 0.0006 -0.1617 -0.1377 -0.2059 -0.1995 0.0067 0.0919 0.0440 0.0163 70 O1 2pz 0.7207 0.7669 3.0086 -0.3281 1.1225 1.2857 -0.2747 -0.2265 1.7894 0.8264 71 O1 3d0 -0.0003 -0.0005 -0.0007 -0.0018 -0.0073 0.0129 -0.0078 -0.0019 0.0079 0.0071 72 O1 3d1+ 0.0008 0.0061 0.0151 -0.0040 -0.0026 -0.0030 -0.0004 -0.0018 0.0000 -0.0012 73 O1 3d2+ 0.0026 -0.0008 -0.0010 -0.0022 0.0077 0.0003 -0.0022 0.0065 0.0038 -0.0162 74 O23 1s 0.0789 0.0047 -0.0619 -0.0125 0.1103 -0.0916 0.0582 -0.0531 0.0469 0.0373 75 O23 1s -0.3167 0.0436 0.1636 -0.0691 -0.7431 0.9251 -0.5762 0.2055 -0.2781 -0.2851 76 O23 2px 0.0763 0.0080 -0.0175 -0.0058 -0.1110 0.0147 -0.0400 -0.0029 0.1953 0.0671 77 O23 2px 0.2093 0.0548 -0.1206 -0.0791 -0.2132 0.0932 -0.0430 -0.0619 0.4816 0.2066 78 O23 2px -1.6187 -0.8358 0.3265 0.6725 1.4665 -0.8389 0.5935 -0.4840 1.4709 1.4817 79 O23 2py -0.0384 0.0237 0.0284 0.0130 -0.0753 0.0066 0.0157 0.0669 -0.1729 0.1985 80 O23 2py 0.0343 0.1452 -0.0854 0.0493 -0.1254 -0.0305 0.0814 0.0291 -0.5022 0.6731 81 O23 2py 0.9086 0.5306 -0.5881 -0.6541 0.7392 -1.3927 1.5015 -0.3518 -0.9246 1.3248 82 O23 2pz 0.0543 0.0010 0.1291 0.0843 -0.0586 0.0217 0.1416 0.0775 -0.0054 -0.0298 83 O23 2pz 0.1456 0.1040 0.1552 0.2365 -0.0802 0.0638 0.3056 0.1987 0.0106 -0.0787 84 O23 2pz -1.5456 -2.6456 1.2162 -1.7953 0.4641 0.0405 -1.7447 -0.0916 1.3547 0.6164 85 O23 3d2- 0.0083 -0.0018 -0.0032 -0.0112 0.0093 0.0041 0.0023 0.0178 -0.0139 0.0144 86 O23 3d1- 0.0049 0.0148 -0.0090 0.0004 0.0108 -0.0033 -0.0105 0.0035 0.0002 -0.0031 87 O23 3d0 -0.0003 0.0014 0.0001 0.0109 -0.0109 0.0078 -0.0207 -0.0057 -0.0139 -0.0090 88 O23 3d1+ 0.0047 0.0011 -0.0039 0.0080 0.0079 0.0105 0.0043 0.0022 0.0057 0.0018 89 O23 3d2+ 0.0002 0.0073 -0.0020 -0.0102 -0.0107 0.0078 0.0070 -0.0044 -0.0169 -0.0096 90 N12 1s -0.0023 -0.0147 0.0567 -0.0187 -0.0271 -0.0561 -0.0130 -0.0243 0.0183 0.0053 91 N12 2px 0.1367 -0.1802 -0.1203 0.0484 -0.0079 -0.0743 -0.0506 0.0292 -0.0248 -0.0399 92 N12 2px 0.5541 -0.8376 -0.4552 0.1490 0.0541 -0.1555 -0.2181 0.4804 -0.3417 -0.1424 93 N12 2py 0.0924 0.0695 -0.0610 -0.0150 0.0574 0.0677 -0.0457 0.0875 0.0576 0.0369 94 N12 2py 0.1456 0.0684 -0.1476 -0.2327 0.4672 0.8776 -0.2767 1.0604 0.4748 0.0568 95 N12 2pz -0.1092 0.0561 -0.0185 0.0385 0.1316 0.0498 -0.0183 -0.1613 -0.0091 0.0856 96 N12 2pz -0.2544 0.1941 -0.2930 0.0601 0.7882 0.7880 -0.2311 -1.6487 -0.5876 0.3451 97 N3 1s -0.0072 -0.0205 0.0275 -0.0056 -0.0050 0.0396 0.0431 -0.0089 -0.0099 0.0008 98 N3 2px 0.1363 -0.0855 0.0431 -0.0361 -0.0718 -0.0434 0.0238 -0.0561 -0.0134 -0.0084 99 N3 2px 0.4190 -0.3753 0.0146 -0.1864 -0.4784 0.0175 0.5035 -0.6545 -0.3191 -0.1590 100 N3 2pz 0.0813 0.0054 -0.0717 -0.0423 -0.0001 -0.0183 -0.0542 -0.0949 -0.0009 -0.0583 101 N3 2pz 0.2923 0.0473 -0.2986 -0.1190 0.1090 -0.2895 -0.6319 -0.7040 0.0165 -0.1258 102 N45 1s 0.0060 0.0090 -0.0306 0.0621 -0.0013 -0.0007 0.0419 -0.0145 0.0082 0.0134 103 N45 2px 0.1138 0.0469 0.1364 0.0327 0.0531 -0.0183 -0.0458 0.0330 -0.1081 -0.0539 104 N45 2px 0.4976 0.3878 0.5962 0.2398 0.2077 -0.3123 -0.3325 0.3802 -1.3194 -0.4184 105 N45 2py 0.0350 -0.1005 0.0285 -0.1307 -0.0155 0.0456 -0.0419 0.0386 -0.0119 0.0212 106 N45 2py -0.1068 -0.4409 0.0781 -0.8985 -0.2463 0.4088 -0.3086 0.4006 0.4540 0.0600 107 N45 2pz 0.0337 -0.0138 0.0490 -0.0059 0.0314 0.0434 -0.0290 0.0327 0.0341 -0.0386 108 N45 2pz 0.2191 -0.7738 0.6073 -0.2328 0.7845 0.2274 -0.1817 0.1029 0.0975 -0.0908 109 N6 1s -0.0245 0.0362 -0.0244 -0.0312 -0.0074 -0.0209 -0.0033 -0.0042 -0.0026 -0.0121 110 N6 2px 0.0148 0.0747 -0.0320 0.0045 -0.0190 -0.0023 0.0270 -0.0128 0.0441 0.0242 111 N6 2px 0.0038 0.5275 -0.1447 -0.3380 -0.0740 0.0111 0.1460 -0.2724 0.4509 0.0374 112 N6 2pz -0.1087 -0.0446 0.0057 -0.0214 0.0319 -0.0286 -0.0399 0.0332 -0.0422 0.0621 113 N6 2pz -0.4658 -0.2144 0.0941 -0.5863 0.3313 -0.2997 -0.3213 0.1823 -0.6844 0.1375 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2616 0.2819 0.3137 0.3434 0.3646 0.3854 0.6466 0.7187 0.7868 0.8006 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0042 0.0022 0.0191 -0.0157 0.0905 0.0307 0.0308 -0.0031 -0.0045 0.0051 2 FE1 1s 0.0024 -0.0006 0.0389 -0.0281 0.1649 0.0544 0.0908 -0.0069 0.0039 -0.0022 3 FE1 1s 0.0408 0.0292 0.0650 -0.0711 0.3963 0.1415 -0.0023 -0.0097 -0.0786 0.0710 4 FE1 1s -0.5531 -0.3825 -0.1257 0.4328 -2.5510 -1.7224 0.3581 0.0635 0.8526 0.5157 5 FE1 1s 2.7300 3.1039 1.0817 2.0520 -3.0914 12.7494 1.7662 -0.3441 -3.0202 -3.3305 6 FE1 1s 0.0970 0.1887 -0.2931 0.1987 -0.2816 0.7806 -0.0746 -0.0388 -0.0625 -0.0331 7 FE1 2px -0.0013 -0.0019 0.0000 -0.0176 -0.0034 0.0043 0.0022 0.0043 0.0145 -0.0033 8 FE1 2px -0.0090 -0.0141 0.0003 -0.1289 -0.0250 0.0318 0.0161 0.0320 0.1087 -0.0249 9 FE1 2px -0.0339 -0.0060 0.0011 -0.1339 -0.0281 0.0239 -0.0081 -0.0181 -0.0681 0.0184 10 FE1 2px 0.9453 -0.6450 -0.0512 2.1889 0.4789 -0.3943 0.0754 0.3693 0.2743 -0.0782 11 FE1 2px -0.0352 0.4925 -0.0563 1.0501 0.2244 -0.5659 -0.1085 -0.3499 -0.4168 0.0967 12 FE1 2pz 0.0019 0.0014 -0.0029 0.0034 -0.0167 0.0067 0.0128 -0.0006 0.0074 0.0047 13 FE1 2pz 0.0141 0.0106 -0.0215 0.0251 -0.1219 0.0491 0.0951 -0.0043 0.0553 0.0350 14 FE1 2pz 0.0126 0.0100 -0.0399 0.0385 -0.1716 0.0024 -0.0662 0.0072 -0.0219 -0.0843 15 FE1 2pz -0.0458 -0.0755 1.4785 -0.7605 3.2898 0.1296 0.4612 -0.0971 -0.4208 0.1321 16 FE1 2pz -0.5224 -0.7126 0.0719 -0.5841 0.7868 -3.0475 -0.4848 0.1209 0.5165 0.7970 17 FE1 3d0 0.0083 0.0200 -0.0612 0.0270 -0.0502 0.0618 -0.1504 0.0160 -0.0446 -0.3410 18 FE1 3d0 0.0025 0.0180 -0.0832 0.0022 0.0260 0.0255 0.2031 -0.0214 0.0580 0.5014 19 FE1 3d0 -0.5121 -0.8473 -0.7225 -0.1314 -1.2411 -2.8585 -1.2289 0.2561 1.0297 -0.0971 20 FE1 3d1+ -0.0817 0.0164 0.0043 0.0144 -0.0007 0.0034 -0.0112 -0.0277 -0.1635 0.0688 21 FE1 3d1+ -0.0833 0.0019 0.0008 0.0549 0.0169 -0.0194 0.0555 0.0988 0.5014 -0.1610 22 FE1 3d1+ 1.6864 0.7179 -0.1112 -2.3294 -0.3719 -0.0884 -0.1325 -0.5219 -0.7884 0.1919 23 FE1 3d2+ -0.0732 -0.0680 -0.0034 -0.0039 -0.0103 0.0004 0.0016 0.0559 0.0240 0.0090 24 FE1 3d2+ -0.1050 -0.0758 0.0060 -0.0037 -0.0074 0.0383 -0.0260 -0.1168 -0.1802 0.0043 25 FE1 3d2+ 2.3097 1.8472 -0.0359 0.4985 0.2958 -0.5765 0.0396 -0.2882 0.1645 0.0529 26 FE1 4f0 -0.0004 -0.0006 -0.0029 -0.0007 0.0019 -0.0014 -0.0037 0.0005 -0.0003 -0.0047 27 FE1 4f1+ 0.0003 0.0002 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 -0.0019 0.0012 28 FE1 4f2+ 0.0003 0.0014 0.0001 0.0036 0.0010 -0.0006 0.0003 0.0007 0.0008 0.0000 29 FE1 4f3+ -0.0011 -0.0006 0.0005 -0.0005 0.0031 -0.0003 0.0004 -0.0001 0.0001 0.0011 30 FE2 1s -0.0057 0.0010 -0.0978 0.0005 -0.0027 -0.0201 0.0122 0.0015 0.0051 -0.0015 31 FE2 1s -0.0104 0.0040 -0.2044 -0.0011 -0.0041 -0.0558 0.0767 0.0024 -0.0103 -0.0426 32 FE2 1s -0.0257 -0.0051 -0.3475 0.0111 -0.0170 -0.0170 -0.1814 0.0098 0.1167 0.1645 33 FE2 1s 0.1569 0.2369 2.7014 0.1008 -0.1335 0.7078 1.8169 -0.1883 -0.8947 -0.4221 34 FE2 1s -2.4732 -3.0575 -0.9584 -2.1335 2.9635 -12.6013 -2.1624 0.3920 3.0927 3.3160 35 FE2 1s -0.1173 -0.1836 0.0717 -0.2080 0.5158 -0.7558 -0.1316 0.0390 0.0423 0.0413 36 FE2 2px 0.0089 -0.0114 -0.0003 0.0129 0.0032 -0.0015 -0.0001 -0.0186 0.0049 -0.0007 37 FE2 2px 0.0664 -0.0847 -0.0020 0.0964 0.0240 -0.0111 -0.0004 -0.1414 0.0375 -0.0056 38 FE2 2px 0.0467 -0.0420 0.0004 0.0683 0.0138 -0.0064 0.0020 0.0942 -0.0238 0.0051 39 FE2 2px -0.7478 0.3037 0.0009 -1.9733 -0.4669 0.3988 -0.0645 -0.4157 -0.2168 0.0302 40 FE2 2px -0.7257 0.8377 0.0218 -0.7085 -0.1391 -0.0421 0.0373 0.6618 0.0868 -0.0612 41 FE2 2pz 0.0004 0.0022 -0.0117 0.0028 -0.0017 0.0148 -0.0240 0.0011 0.0073 0.0025 42 FE2 2pz 0.0028 0.0162 -0.0873 0.0206 -0.0127 0.1103 -0.1812 0.0080 0.0552 0.0188 43 FE2 2pz -0.0055 0.0072 -0.1453 0.0137 -0.0310 0.0108 0.0916 -0.0048 -0.0158 0.0271 44 FE2 2pz 0.0964 -0.0571 3.1810 -0.4695 1.4181 -0.5092 0.4739 -0.0817 -0.3836 0.0899 45 FE2 2pz -0.5914 -0.7365 -0.1150 -0.5712 1.0750 -2.9962 -0.0217 0.0660 0.2742 0.1581 46 FE2 3d0 -0.0155 -0.0170 0.0653 -0.0233 0.1003 -0.1069 -0.1293 0.0239 -0.0774 -0.3738 47 FE2 3d0 -0.0139 -0.0045 -0.0705 0.0039 0.0039 0.0707 0.2539 -0.0490 0.1744 0.8403 48 FE2 3d0 0.8332 0.7580 1.9524 0.0835 0.0158 3.0199 0.4218 -0.1112 -1.2532 -1.8883 49 FE2 3d1+ -0.0174 -0.0467 0.0055 -0.0133 -0.0067 0.0400 -0.0043 -0.1883 0.1088 -0.0968 50 FE2 3d1+ 0.0164 -0.0301 0.0032 0.0417 0.0073 0.0137 0.0178 0.6369 -0.3026 0.2211 51 FE2 3d1+ 0.5393 1.5606 -0.1897 -1.8383 -0.2459 -0.7304 -0.0908 -1.0541 0.1717 -0.1801 52 FE2 3d2+ 0.0413 -0.0197 -0.0144 -0.0118 0.0033 -0.0710 -0.0093 -0.0468 -0.1098 0.1356 53 FE2 3d2+ 0.0465 0.0011 0.0041 0.0070 -0.0020 0.0664 0.0204 0.2459 0.2017 -0.2997 54 FE2 3d2+ -1.8019 0.4389 0.2614 -0.0543 -0.1146 0.8793 0.0340 -0.0666 0.0062 0.2729 55 FE2 4f0 -0.0004 0.0000 0.0001 0.0004 -0.0042 -0.0025 0.0010 -0.0002 0.0023 0.0047 56 FE2 4f1+ -0.0002 -0.0017 0.0001 0.0026 0.0004 -0.0009 0.0000 0.0019 -0.0011 0.0006 57 FE2 4f2+ 0.0022 -0.0029 -0.0002 0.0020 0.0004 0.0001 0.0000 0.0013 0.0004 -0.0003 58 FE2 4f3+ 0.0003 0.0003 -0.0030 0.0002 -0.0001 0.0009 0.0002 -0.0002 -0.0001 0.0001 59 H1 1s -0.0452 0.0249 -0.0354 -0.0113 0.0090 -0.0128 0.0844 0.0704 -0.1180 0.1260 60 H1 1s -0.6486 0.7839 -1.0149 -0.0122 1.0276 0.0839 -0.3444 -0.0812 0.1293 -0.2491 61 H23 1s 0.0518 -0.0303 -0.0634 -0.0084 0.0286 0.0760 0.1849 -0.0954 0.1534 0.1056 62 H23 1s 0.5853 -0.7421 -2.0987 -0.4599 1.9642 0.7873 -0.7098 0.1475 -0.2000 -0.1797 63 O1 1s -0.0331 0.0624 0.0117 0.0355 -0.0213 -0.0282 -0.0187 0.0153 -0.0102 -0.0063 64 O1 1s 0.4154 -0.9697 0.0655 -0.3459 -0.0982 0.1780 -0.0275 0.1359 -0.1787 0.1560 65 O1 2px 0.0420 -0.0606 0.1542 0.0162 -0.1815 -0.0529 0.0767 0.0468 -0.0526 0.0562 66 O1 2px 0.1112 -0.0912 0.4784 0.1221 -0.4954 -0.1011 0.0124 0.0834 -0.0877 -0.0726 67 O1 2px 0.9572 -2.0344 0.9966 -0.3791 -1.1412 0.2256 0.2543 0.0384 -0.0424 -0.1092 68 O1 2pz -0.0840 0.0271 0.1119 -0.1654 0.0608 0.0302 0.0042 0.0535 0.0275 -0.0272 69 O1 2pz -0.2288 0.0790 0.2473 -0.5291 0.1255 0.0084 0.0571 0.0385 -0.0623 -0.0173 70 O1 2pz -2.4777 -1.3641 -0.8552 -0.7261 -0.2085 -2.4519 -0.7565 0.6564 1.3717 1.0971 71 O1 3d0 0.0036 0.0073 0.0017 0.0029 0.0052 0.0044 -0.0243 -0.0010 0.0013 -0.0484 72 O1 3d1+ 0.0004 0.0020 0.0104 -0.0099 0.0131 -0.0026 0.0083 0.0225 0.0036 -0.0065 73 O1 3d2+ 0.0011 -0.0054 0.0034 -0.0045 -0.0093 0.0001 0.0234 0.0159 -0.0264 0.0422 74 O23 1s 0.0366 -0.0649 0.0130 -0.0192 -0.0603 -0.0254 -0.0375 -0.0085 0.0131 -0.0222 75 O23 1s -0.4509 0.9694 0.2101 0.3407 0.0625 -0.1835 0.0014 -0.1377 0.2522 0.1935 76 O23 2px 0.1005 -0.0354 -0.1575 -0.0566 0.1759 0.0983 -0.0663 -0.0937 0.1738 -0.1194 77 O23 2px 0.2118 0.0308 -0.4747 -0.1005 0.5084 0.2025 -0.0271 0.1514 -0.2724 0.1949 78 O23 2px 1.2103 -0.7664 -0.8922 -0.5150 0.9213 1.2015 -0.2066 -0.2737 0.2571 0.2600 79 O23 2py -0.0351 -0.0347 -0.2821 -0.0365 0.3035 0.0775 -0.1615 0.1229 -0.1845 0.0395 80 O23 2py -0.1010 -0.0890 -0.8593 -0.0644 0.8826 0.2061 -0.0284 -0.0041 0.0879 0.1040 81 O23 2py 0.3637 -1.8224 -1.9565 -0.5954 1.6223 0.4732 -0.4607 0.2013 -0.1988 0.1214 82 O23 2pz 0.0848 -0.0506 0.2239 0.1090 0.2201 -0.0090 0.0060 -0.0507 -0.0393 -0.0009 83 O23 2pz 0.2315 -0.1531 0.5072 0.3595 0.5439 -0.1392 0.1134 -0.0445 -0.1255 -0.0370 84 O23 2pz 0.2502 -1.1590 -2.2918 -0.2862 0.3552 -7.7266 -1.6730 -0.2634 2.2145 2.2360 85 O23 3d2- -0.0071 0.0118 0.0057 0.0098 -0.0112 -0.0057 0.0424 -0.0089 0.0147 0.0593 86 O23 3d1- 0.0095 0.0110 -0.0175 -0.0073 -0.0281 0.0079 -0.0083 0.0378 0.0286 0.0035 87 O23 3d0 -0.0066 -0.0070 -0.0007 -0.0028 0.0077 -0.0092 -0.0500 0.0090 -0.0210 -0.0645 88 O23 3d1+ -0.0136 -0.0077 -0.0072 0.0151 -0.0145 0.0174 -0.0076 -0.0154 0.0072 -0.0100 89 O23 3d2+ -0.0124 0.0126 -0.0058 0.0066 0.0091 -0.0169 -0.0271 0.0300 -0.0572 0.0062 90 N12 1s -0.0102 0.0219 -0.0055 0.0492 -0.0092 -0.0166 0.0535 0.0208 0.0995 -0.0098 91 N12 2px -0.0875 -0.0552 -0.0205 0.0573 -0.0514 -0.0729 -0.2125 0.0009 -0.1310 -0.0234 92 N12 2px -1.2425 -1.0947 0.1077 -0.0818 0.1589 -0.2420 0.1708 0.3095 0.7554 -0.0816 93 N12 2py 0.0485 0.0477 -0.0412 0.0426 -0.1082 -0.1459 -0.4320 -0.1114 -0.5581 0.0494 94 N12 2py 1.0820 0.2432 0.1108 -0.3253 0.3952 -0.9619 0.1818 0.1092 0.8103 0.0323 95 N12 2pz -0.0706 0.0292 -0.0279 0.0871 -0.0613 -0.0388 -0.2192 -0.1032 -0.3538 0.0719 96 N12 2pz -0.3925 -0.1903 0.0297 0.4099 0.4494 0.7160 0.7758 0.1601 0.5797 0.0522 97 N3 1s 0.0056 -0.0262 -0.0054 -0.0438 -0.0234 0.0048 0.0069 -0.0247 -0.0628 0.0161 98 N3 2px 0.0285 0.0347 0.0217 0.0162 0.0559 0.0682 0.1287 -0.0806 -0.1662 0.0659 99 N3 2px 0.6798 0.1972 -0.1066 0.0589 -0.1109 0.3872 0.1155 0.1348 0.2705 -0.1629 100 N3 2pz 0.0571 -0.0240 -0.0385 -0.0723 -0.0566 -0.0832 -0.0984 0.1650 0.3389 -0.0792 101 N3 2pz 0.3544 0.5160 0.0040 -0.2865 0.2142 0.2312 0.3229 -0.3807 -0.6567 0.2458 102 N45 1s -0.0136 0.0433 0.0211 -0.0303 -0.0035 -0.0205 0.0767 -0.0889 -0.0181 -0.0409 103 N45 2px 0.0367 0.0271 0.0882 -0.0432 -0.0083 0.1296 -0.3154 0.0198 0.1196 0.0957 104 N45 2px 0.8346 -0.0490 -0.2336 -0.1609 -0.2026 0.1753 0.3577 -0.7288 -0.1878 -0.5207 105 N45 2py -0.0212 0.0547 0.1723 0.0222 0.0081 0.2641 -0.5374 0.4935 0.0957 0.2593 106 N45 2py -0.4959 -0.0840 -0.0939 0.2748 -0.3603 1.3615 0.6822 -0.5433 -0.4906 -0.6837 107 N45 2pz 0.0006 -0.0825 -0.1027 0.0087 -0.0164 -0.0220 0.2960 -0.3217 -0.1149 -0.1928 108 N45 2pz -0.0436 0.0374 0.5868 0.3296 -0.0503 1.0031 -0.6746 0.6716 0.0394 0.0404 109 N6 1s 0.0181 -0.0402 0.0114 0.0275 0.0039 0.0027 0.0420 0.0825 -0.0344 -0.0180 110 N6 2px -0.0489 0.0176 -0.0896 -0.0261 -0.0143 -0.0801 0.3374 0.4045 -0.2177 -0.1198 111 N6 2px -0.3493 -0.4772 0.1405 -0.0539 0.1500 -0.3462 -0.4162 -0.7359 0.3938 0.4382 112 N6 2pz 0.0099 0.0881 -0.0514 -0.0342 -0.0100 -0.0312 0.1568 0.2991 -0.0873 -0.1032 113 N6 2pz 0.4168 0.2632 0.2135 -0.3461 -0.0895 0.2199 -0.3987 -0.6590 0.1429 -0.0198 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8317 0.8917 0.9923 1.0985 1.1526 1.1739 1.2120 1.2154 1.2454 1.2726 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0001 -0.0013 0.0020 -0.0020 0.0154 -0.0013 -0.0115 -0.0403 0.0013 0.0234 2 FE1 1s 0.0563 0.0284 0.0115 -0.0061 0.0379 -0.0012 -0.0263 -0.1005 0.0000 0.0555 3 FE1 1s -0.2512 -0.1457 -0.0250 -0.0002 0.0486 -0.0083 -0.0409 -0.1021 0.0178 0.0743 4 FE1 1s 1.4388 1.1790 0.1563 0.0356 -0.9992 -0.1842 0.3629 0.8830 -0.0355 -0.1815 5 FE1 1s -3.2364 -3.9442 -0.4734 0.0181 -0.6576 0.0452 0.1590 1.9527 0.1881 -1.7713 6 FE1 1s 0.1083 0.0433 -0.0072 -0.0208 0.1620 -0.1169 -0.0315 -0.1725 -0.0369 -0.1621 7 FE1 2px 0.0017 -0.0120 -0.0011 0.0030 0.0017 -0.0009 0.0053 -0.0019 -0.0001 -0.0044 8 FE1 2px 0.0124 -0.0902 -0.0083 0.0230 0.0129 -0.0067 0.0406 -0.0143 -0.0010 -0.0334 9 FE1 2px 0.0064 0.0424 0.0012 -0.0107 -0.0029 -0.0081 -0.0253 0.0128 0.0044 0.0281 10 FE1 2px -0.1536 0.1197 0.2089 0.1350 -0.1083 0.2445 -0.1771 -0.0661 0.1617 0.0108 11 FE1 2px -0.0913 0.4310 -0.1314 -0.0265 0.0710 -0.2166 0.2008 0.0956 -0.2673 -0.0218 12 FE1 2pz 0.0159 0.0110 0.0021 0.0000 -0.0014 0.0037 0.0022 0.0038 -0.0020 -0.0012 13 FE1 2pz 0.1190 0.0828 0.0159 -0.0001 -0.0100 0.0280 0.0165 0.0288 -0.0151 -0.0087 14 FE1 2pz -0.0001 -0.0253 -0.0063 0.0018 -0.0127 -0.0096 0.0098 0.0506 0.0065 -0.0378 15 FE1 2pz -0.7582 -0.4415 -0.0669 -0.0513 0.7858 -0.0792 -0.4243 -1.4076 0.0642 0.7005 16 FE1 2pz -0.1170 0.2921 0.0429 0.0306 0.0081 0.1829 -0.0644 -0.2675 -0.0570 0.3613 17 FE1 3d0 0.1906 0.0083 0.0028 -0.0062 0.0074 -0.0698 -0.0985 -0.3493 0.0022 0.1674 18 FE1 3d0 -0.3080 -0.0228 -0.0054 0.0172 -0.1169 0.1334 0.2460 0.8683 -0.0067 -0.4277 19 FE1 3d0 1.5205 1.0052 0.1672 0.0339 0.0611 0.3398 -0.0682 -0.4294 -0.1731 0.3728 20 FE1 3d1+ 0.0599 -0.0375 0.3062 -0.0493 -0.1182 0.2866 -0.0621 -0.0501 -0.1238 0.0067 21 FE1 3d1+ -0.1008 -0.0333 -0.6316 0.0736 0.2615 -0.6331 0.0963 0.1148 0.2851 0.0255 22 FE1 3d1+ 0.1367 0.3722 0.7797 -0.2544 0.0208 -0.0437 0.2304 0.0396 0.0308 0.2677 23 FE1 3d2+ 0.0339 -0.1233 0.4155 -0.2223 0.0982 -0.2358 0.0384 0.0591 0.1283 0.0639 24 FE1 3d2+ -0.0792 0.3164 -0.8735 0.5054 -0.2162 0.5198 -0.0644 -0.1273 -0.3270 -0.1958 25 FE1 3d2+ 0.2080 -0.2478 1.1639 -0.6227 0.1232 -0.3057 0.1099 0.0737 0.5170 0.5321 26 FE1 4f0 0.0034 0.0015 0.0003 0.0002 -0.0024 0.0005 0.0021 0.0065 -0.0002 -0.0025 27 FE1 4f1+ 0.0012 -0.0009 0.0006 0.0012 0.0006 -0.0012 0.0002 0.0000 -0.0006 0.0005 28 FE1 4f2+ 0.0003 -0.0014 0.0018 0.0010 -0.0008 0.0022 0.0015 -0.0012 -0.0009 -0.0011 29 FE1 4f3+ -0.0001 0.0005 -0.0002 0.0000 0.0003 -0.0012 -0.0006 -0.0030 0.0004 0.0029 30 FE2 1s 0.0148 0.0142 0.0035 0.0014 -0.0099 0.0094 0.0174 0.0544 -0.0013 -0.0218 31 FE2 1s 0.0302 0.0247 0.0087 0.0039 -0.0259 0.0278 0.0505 0.1603 0.0028 -0.0480 32 FE2 1s 0.0734 0.0871 0.0096 0.0018 -0.0151 0.0125 0.0194 0.0488 -0.0337 -0.0992 33 FE2 1s -1.0112 -0.7469 -0.1301 -0.0281 -0.4109 -0.5991 -0.2267 -0.7248 0.2256 0.6076 34 FE2 1s 3.0765 3.7370 0.4785 0.0068 0.2084 -0.1557 -0.2285 -2.1783 -0.3166 1.6230 35 FE2 1s -0.1161 -0.0281 0.0011 0.0133 0.0484 0.1779 0.0421 0.2324 0.0796 0.2019 36 FE2 2px 0.0014 -0.0071 0.0058 0.0046 0.0004 0.0011 0.0071 -0.0013 -0.0044 -0.0036 37 FE2 2px 0.0110 -0.0543 0.0443 0.0358 0.0028 0.0086 0.0549 -0.0104 -0.0340 -0.0282 38 FE2 2px -0.0085 0.0404 -0.0230 -0.0549 -0.0075 0.0024 -0.0484 0.0045 0.0399 0.0174 39 FE2 2px 0.0952 -0.0608 -0.1100 0.5615 -0.0042 0.0524 -0.0350 -0.0283 0.1326 0.0196 40 FE2 2px -0.1701 0.2295 -0.1493 -0.3000 0.0048 -0.0449 -0.1777 0.1182 -0.4820 0.1099 41 FE2 2pz 0.0102 0.0055 0.0006 0.0002 -0.0032 -0.0004 0.0005 0.0013 0.0002 0.0011 42 FE2 2pz 0.0775 0.0418 0.0049 0.0012 -0.0247 -0.0032 0.0039 0.0099 0.0017 0.0090 43 FE2 2pz -0.0455 -0.0130 -0.0018 0.0012 -0.0073 0.0107 0.0221 0.0730 -0.0086 -0.0605 44 FE2 2pz -0.6659 -0.3957 -0.0613 -0.0359 0.0946 -0.4726 -0.4270 -1.4851 0.1264 0.8806 45 FE2 2pz 0.3751 0.4988 0.0592 0.0040 0.0696 0.0905 0.0186 -0.0559 0.1686 0.7139 46 FE2 3d0 0.1220 -0.0123 0.0043 0.0088 -0.1410 0.0057 0.0656 0.2170 -0.0157 -0.1293 47 FE2 3d0 -0.2647 0.0453 -0.0091 -0.0240 0.3316 -0.0634 -0.2018 -0.6903 0.0401 0.4061 48 FE2 3d0 -0.9429 -1.3729 -0.1625 -0.0094 0.1015 -0.0318 -0.1068 -0.0129 -0.0814 -0.7473 49 FE2 3d1+ -0.1589 0.1885 -0.0450 -0.3903 -0.0699 0.1235 -0.0211 -0.0401 0.0951 0.0392 50 FE2 3d1+ 0.3360 -0.3939 0.0740 0.9699 0.1695 -0.2972 0.0413 0.1094 -0.2740 -0.0983 51 FE2 3d1+ -0.3335 0.7055 0.3229 -0.2599 -0.0322 0.0487 0.5504 -0.1469 0.2959 0.3083 52 FE2 3d2+ 0.2582 -0.2825 -0.2263 -0.2381 -0.0236 0.0343 -0.0940 0.0058 0.0553 -0.0079 53 FE2 3d2+ -0.6118 0.7371 0.5309 0.5811 0.0597 -0.0896 0.2418 -0.0038 -0.1921 0.0281 54 FE2 3d2+ 0.7362 -1.4401 -0.5118 -0.1391 -0.0351 0.0729 -0.8373 0.1149 0.0224 -0.0791 55 FE2 4f0 0.0002 0.0018 0.0004 0.0006 -0.0022 0.0011 0.0030 0.0081 -0.0001 -0.0036 56 FE2 4f1+ 0.0002 0.0007 0.0017 -0.0036 -0.0012 0.0022 0.0002 -0.0008 -0.0014 0.0026 57 FE2 4f2+ -0.0008 0.0019 -0.0015 -0.0037 0.0001 -0.0012 -0.0031 0.0011 0.0004 0.0007 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0005 0.0016 0.0043 0.0003 -0.0026 59 H1 1s -0.0173 0.1073 0.0860 0.3154 -0.7898 0.0038 -0.3035 -0.1789 0.7172 0.2261 60 H1 1s -0.1297 0.0868 -0.3294 -0.9028 1.4815 -0.1707 0.6285 0.3899 -1.5452 -0.5397 61 H23 1s -0.0791 -0.1512 -0.0726 -0.2703 -1.1222 -0.8917 0.3369 0.0507 -0.6955 -0.0502 62 H23 1s 0.1685 -0.1581 0.3083 0.8329 1.9462 1.8929 -0.7065 -0.2113 1.3753 -0.0146 63 O1 1s 0.0066 0.0148 0.0286 0.1314 -0.0268 0.0561 -0.0134 -0.0266 0.0158 0.0011 64 O1 1s -0.0763 0.1117 -0.0104 0.0339 -0.2209 -0.0269 -0.0573 -0.0672 0.2593 -0.0196 65 O1 2px 0.0368 -0.0052 0.0548 0.0122 0.2343 0.0737 0.0231 0.0721 -0.2984 -0.0471 66 O1 2px 0.0354 0.0055 0.0856 0.4118 -0.2238 0.0929 0.0209 -0.1086 0.1273 0.0149 67 O1 2px 0.1123 -0.0751 0.2342 0.8488 -0.9051 0.3225 -0.3636 -0.3863 1.0494 0.1993 68 O1 2pz -0.0209 0.0027 0.0859 0.0657 0.0255 -0.0812 0.0894 0.1190 0.0207 -0.2110 69 O1 2pz -0.1245 -0.1212 -0.0239 0.1914 0.1461 -0.2047 -0.0746 -0.1896 -0.0016 0.4532 70 O1 2pz 1.5949 0.8494 -0.4633 0.1163 -0.0314 0.2033 -0.3665 -0.5102 -0.2166 -0.2212 71 O1 3d0 -0.0040 0.0191 -0.0204 0.0045 0.0391 0.0007 0.0196 0.0041 -0.0768 -0.0245 72 O1 3d1+ -0.0190 -0.0147 0.0111 0.0471 0.0394 -0.0764 0.0104 -0.0201 0.0159 0.0253 73 O1 3d2+ -0.0048 0.0137 0.0235 0.0615 -0.1114 0.0103 -0.0535 -0.0188 0.0886 0.0300 74 O23 1s 0.0167 0.0040 -0.0284 -0.1307 0.0165 -0.0817 0.0131 0.0194 -0.0077 0.0223 75 O23 1s -0.1564 -0.1686 0.0036 -0.0155 -0.3424 -0.2346 0.0577 -0.0033 -0.2909 0.0179 76 O23 2px -0.1094 0.0442 -0.1394 0.0944 -0.1747 -0.1937 -0.0286 0.0250 -0.0554 0.0410 77 O23 2px 0.0539 -0.0035 0.1989 0.0441 0.1049 0.2332 -0.0149 -0.0103 -0.0760 -0.1008 78 O23 2px 0.5817 -1.4414 0.6180 0.2484 0.4918 0.7349 -0.4925 -0.1488 1.1686 0.3506 79 O23 2py 0.0959 -0.0955 0.1422 -0.0231 -0.3557 -0.1975 0.0296 -0.0235 -0.2545 0.0730 80 O23 2py -0.1625 0.0070 -0.0149 0.4413 0.2162 0.3414 0.0608 -0.0275 0.0634 -0.1871 81 O23 2py -0.4249 0.7647 -0.1019 0.7788 0.9249 0.9566 -0.1325 -0.0667 0.5816 -0.1212 82 O23 2pz 0.0327 -0.0074 -0.0801 -0.0649 -0.0839 0.1260 -0.0004 0.2149 -0.0943 -0.2290 83 O23 2pz -0.3016 -0.1754 -0.0218 -0.1959 0.0329 0.1517 -0.1694 -0.5766 0.1793 0.5130 84 O23 2pz 2.7959 3.6692 1.0394 -0.1206 0.2070 -0.3042 0.4352 -0.8640 -0.2624 1.0041 85 O23 3d2- -0.0015 -0.0465 0.0131 -0.0493 -0.1289 -0.1156 0.0472 0.0173 -0.0852 -0.0102 86 O23 3d1- 0.0352 -0.0032 -0.0286 0.0552 0.0108 -0.0434 0.0295 0.0730 0.0027 -0.0421 87 O23 3d0 0.0451 -0.0228 0.0188 -0.0060 0.0543 0.0423 -0.0292 -0.0234 0.0696 0.0134 88 O23 3d1+ -0.0096 0.0280 0.0822 0.0029 0.0057 -0.0251 0.0282 0.0438 0.0076 -0.0159 89 O23 3d2+ 0.0639 -0.0459 0.0673 0.0248 0.0782 0.0596 -0.0431 0.0023 0.0275 0.0084 90 N12 1s 0.0780 0.0116 0.0112 -0.0020 -0.0050 0.0109 -0.0006 0.0011 0.0054 0.0028 91 N12 2px -0.2964 -0.1055 -0.1805 0.0644 0.1202 -0.2494 -0.2859 0.0477 0.0594 0.0996 92 N12 2px 0.4116 0.1549 -0.2105 0.1017 0.0592 0.1124 0.1220 -0.1812 -0.1401 -0.0788 93 N12 2py -0.5030 -0.1133 0.0691 -0.0889 0.0714 -0.0904 0.2049 -0.2420 -0.0861 -0.0967 94 N12 2py 0.8534 0.3958 0.4250 -0.1347 0.1555 0.0142 -0.1366 -0.1219 0.2873 0.4070 95 N12 2pz -0.2839 -0.0490 -0.1162 0.0166 -0.0707 -0.0840 -0.0044 0.3398 0.1153 0.0232 96 N12 2pz 0.4802 0.0897 -0.0355 0.0103 -0.0124 -0.1200 -0.0228 -0.1562 0.0379 -0.1677 97 N3 1s 0.0359 0.0675 -0.0024 0.0005 0.0070 -0.0194 0.0088 0.0094 -0.0040 -0.0044 98 N3 2px 0.1663 0.2551 0.0980 -0.0166 -0.1257 0.2088 0.1048 0.0282 -0.2262 -0.0976 99 N3 2px -0.3418 -0.4340 0.0972 -0.0819 0.0438 -0.2952 -0.0046 0.1578 0.3545 0.0531 100 N3 2pz -0.2536 -0.4091 0.0637 0.0400 -0.1946 0.4040 -0.0338 -0.0792 -0.1611 -0.0455 101 N3 2pz 0.3966 0.7323 0.0972 -0.0895 0.1371 -0.4508 0.1681 0.1359 0.0562 0.0256 102 N45 1s -0.0177 -0.0527 0.0075 0.0168 0.0065 0.0007 0.0018 -0.0059 0.0182 0.0050 103 N45 2px 0.0259 0.1743 0.0097 -0.0480 -0.0054 -0.0371 -0.7001 0.4794 -0.5231 0.6911 104 N45 2px -0.3516 -0.0413 0.0689 -0.0703 0.0245 0.1084 0.8330 -0.2843 0.5626 -0.7496 105 N45 2py 0.1472 0.1691 -0.1714 -0.2248 -0.0886 0.2271 0.7012 0.1016 0.3010 0.2805 106 N45 2py -0.1382 -1.0177 -0.1556 0.1283 0.0813 0.0200 -0.7188 0.1912 -0.0906 -0.5022 107 N45 2pz -0.0429 -0.2621 -0.0028 0.2198 0.0398 0.2131 0.4842 0.4519 0.1483 0.8595 108 N45 2pz 0.1314 0.0432 -0.0760 -0.1055 0.0501 -0.1853 -0.4937 -0.4097 -0.4205 -1.1211 109 N6 1s -0.0243 0.0112 -0.0125 -0.0172 0.0017 0.0006 -0.0080 0.0034 -0.0097 0.0082 110 N6 2px -0.1262 0.0325 -0.1731 -0.2314 -0.0107 0.0195 0.1336 -0.1956 -0.2123 0.2167 111 N6 2px 0.3768 -0.0329 0.0119 0.0826 -0.0636 0.0176 -0.1689 -0.0582 0.3274 -0.1266 112 N6 2pz -0.1035 0.0586 -0.0141 -0.2122 0.0031 0.0710 -0.3365 0.3229 0.2609 -0.1688 113 N6 2pz 0.0970 -0.0005 0.0911 0.0991 0.0176 -0.0279 0.3405 -0.3516 -0.0966 0.0078 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2777 1.2943 1.3204 1.3253 1.3769 1.4156 1.4455 1.4566 1.6331 2.1120 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0283 -0.0038 0.0039 -0.0046 -0.0068 -0.0002 -0.0012 0.0005 0.0238 -0.0338 2 FE1 1s -0.0722 -0.0065 -0.0031 0.0039 -0.0259 -0.0041 -0.0323 0.0080 0.0219 -0.1423 3 FE1 1s -0.0659 -0.0247 0.0714 -0.0853 0.0233 0.0178 0.1525 -0.0330 0.2654 0.1547 4 FE1 1s 0.0806 0.0904 -0.4211 0.4726 -0.0683 -0.0511 -0.8619 0.1738 -1.6102 -0.5864 5 FE1 1s 2.0214 0.3597 -0.1789 0.4125 0.5808 0.2531 4.7300 -0.9978 0.0679 -3.1400 6 FE1 1s 0.2234 0.0417 -0.1889 0.1986 0.0615 0.0102 0.1908 -0.0381 0.1105 -0.3696 7 FE1 2px -0.0008 0.0004 -0.0063 -0.0036 0.0073 0.0370 -0.0045 0.0013 0.0004 -0.0004 8 FE1 2px -0.0060 0.0031 -0.0479 -0.0278 0.0561 0.2848 -0.0350 0.0092 0.0033 -0.0034 9 FE1 2px 0.0043 0.0145 0.0606 0.0349 -0.0298 -0.2447 0.0402 0.0429 -0.0032 0.0042 10 FE1 2px 0.1072 -0.0755 -0.2580 -0.1283 -0.1084 0.4295 -0.2825 -1.1553 0.0173 -0.0113 11 FE1 2px -0.1564 -0.3970 0.1877 0.1075 -0.2674 0.1102 0.0103 0.1901 -0.0098 0.0024 12 FE1 2pz -0.0009 0.0004 0.0018 -0.0020 -0.0041 0.0017 0.0167 -0.0025 0.0165 -0.0110 13 FE1 2pz -0.0074 0.0032 0.0141 -0.0154 -0.0313 0.0128 0.1290 -0.0195 0.1284 -0.0873 14 FE1 2pz 0.0533 0.0079 -0.0287 0.0334 0.0284 -0.0087 -0.0833 0.0118 -0.1987 0.0742 15 FE1 2pz -0.6990 -0.1631 0.2608 -0.3416 -0.0065 0.0433 0.2923 -0.0617 1.0472 0.9282 16 FE1 2pz -0.4332 -0.1215 0.5038 -0.5615 -0.1682 -0.0561 -0.9199 0.1893 -0.1560 1.0744 17 FE1 3d0 -0.1878 -0.0376 0.0708 -0.0809 -0.0305 -0.0195 -0.2105 0.0420 0.0917 0.0275 18 FE1 3d0 0.4753 0.0978 -0.1730 0.2029 0.0703 0.0460 0.5390 -0.1068 -0.1893 -0.1625 19 FE1 3d0 -0.5168 -0.1307 0.6106 -0.6759 -0.2821 -0.0272 -0.8606 0.1898 -0.9009 -0.2398 20 FE1 3d1+ 0.0281 -0.2041 -0.1493 -0.0664 0.2161 0.0665 -0.0232 0.0073 0.0038 0.0000 21 FE1 3d1+ -0.0373 0.4987 0.4181 0.2369 -0.4100 -0.4595 0.1198 0.1225 -0.0104 0.0009 22 FE1 3d1+ 0.3203 -0.6743 0.1264 -0.0996 0.3602 0.1015 0.0548 0.7041 -0.0070 0.0128 23 FE1 3d2+ 0.0733 0.0382 0.0160 -0.0638 -0.1346 -0.0193 0.0177 0.0534 -0.0033 0.0001 24 FE1 3d2+ -0.2145 -0.1235 -0.0557 0.1256 0.2670 0.2507 -0.0876 -0.2323 0.0089 -0.0007 25 FE1 3d2+ 0.6785 -0.6436 0.3740 0.1503 -0.1385 -0.3443 -0.0299 -0.2468 -0.0029 0.0027 26 FE1 4f0 0.0027 0.0002 -0.0008 0.0005 0.0001 0.0016 0.0135 -0.0024 0.0077 -0.0081 27 FE1 4f1+ -0.0005 -0.0005 0.0029 0.0039 -0.0025 -0.0128 0.0014 -0.0013 0.0000 0.0002 28 FE1 4f2+ -0.0008 0.0007 0.0029 0.0031 0.0014 0.0111 -0.0034 -0.0098 0.0004 -0.0001 29 FE1 4f3+ -0.0031 -0.0001 -0.0002 -0.0005 0.0010 0.0011 0.0088 -0.0018 0.0064 -0.0040 30 FE2 1s 0.0239 0.0062 -0.0139 0.0154 -0.0020 -0.0007 -0.0024 0.0019 0.0359 -0.1616 31 FE2 1s 0.0535 0.0161 -0.0449 0.0486 -0.0021 0.0016 0.0141 0.0008 0.0728 -0.6296 32 FE2 1s 0.1034 0.0164 0.0064 0.0005 -0.0227 -0.0203 -0.1180 0.0283 0.2210 0.4728 33 FE2 1s -0.6166 -0.1005 -0.2211 0.1992 0.2540 0.1032 0.6174 -0.1737 -1.6362 0.1008 34 FE2 1s -1.8379 -0.3765 0.5109 -0.7588 -0.6496 -0.2639 -4.6737 0.9996 0.0946 3.6434 35 FE2 1s -0.2577 -0.0383 0.1094 -0.1186 -0.0361 -0.0100 -0.1941 0.0359 0.0543 0.2628 36 FE2 2px -0.0041 0.0052 -0.0062 -0.0064 0.0043 0.0468 -0.0054 0.0038 0.0011 0.0019 37 FE2 2px -0.0314 0.0404 -0.0484 -0.0497 0.0332 0.3650 -0.0424 0.0299 0.0087 0.0153 38 FE2 2px 0.0254 -0.0483 0.0600 0.0631 -0.0338 -0.3562 0.0321 -0.0830 -0.0086 -0.0190 39 FE2 2px 0.0893 0.1610 -0.1698 -0.1845 0.1095 0.5305 0.1750 1.2238 -0.0083 0.0163 40 FE2 2px -0.0963 0.1101 0.0646 0.1007 0.1303 0.1801 -0.0611 -0.1214 0.0104 0.0099 41 FE2 2pz -0.0014 -0.0002 0.0002 -0.0004 0.0013 0.0024 0.0191 -0.0041 -0.0274 0.1236 42 FE2 2pz -0.0112 -0.0017 0.0012 -0.0032 0.0100 0.0185 0.1496 -0.0324 -0.2156 0.9925 43 FE2 2pz 0.0655 0.0124 -0.0154 0.0207 -0.0093 -0.0167 -0.1151 0.0272 0.3028 -1.2494 44 FE2 2pz -0.8583 -0.1868 0.1139 -0.2009 0.1222 0.0698 0.2129 -0.0772 -1.1666 1.6235 45 FE2 2pz -0.8402 -0.1187 0.0001 -0.0480 -0.0821 -0.0426 -0.9569 0.1889 0.0726 0.9466 46 FE2 3d0 0.1392 0.0253 -0.0253 0.0314 0.0080 0.0132 0.1674 -0.0304 0.0543 -0.0081 47 FE2 3d0 -0.4381 -0.0824 0.0823 -0.1043 -0.0255 -0.0376 -0.5100 0.0925 -0.1165 0.0616 48 FE2 3d0 0.9279 0.1261 0.0429 0.0188 0.1317 0.0053 0.8780 -0.1758 -1.0161 0.1886 49 FE2 3d1+ 0.0678 -0.0216 0.0380 0.0449 0.0129 -0.0365 0.0042 -0.0001 -0.0007 -0.0005 50 FE2 3d1+ -0.1814 0.1291 -0.1773 -0.1983 -0.0117 0.3794 -0.0095 0.1898 0.0034 0.0021 51 FE2 3d1+ 0.3372 -0.3666 -0.0388 -0.2249 0.2005 0.0324 0.0499 0.7038 -0.0120 0.0175 52 FE2 3d2+ 0.0230 0.0411 -0.0349 -0.0129 -0.0586 -0.0148 0.0062 -0.0367 -0.0011 -0.0026 53 FE2 3d2+ -0.0729 -0.0779 0.0733 -0.0006 0.2009 0.2301 -0.0213 0.2328 0.0041 0.0087 54 FE2 3d2+ -0.0353 0.6074 0.2167 0.4693 -0.3147 -0.4148 0.2284 0.2096 0.0035 -0.0121 55 FE2 4f0 0.0040 0.0005 -0.0008 0.0009 0.0013 0.0017 0.0159 -0.0031 -0.0105 0.0016 56 FE2 4f1+ 0.0017 -0.0024 0.0029 0.0034 0.0021 -0.0146 0.0012 -0.0010 -0.0001 0.0001 57 FE2 4f2+ 0.0013 -0.0014 -0.0039 -0.0036 -0.0035 -0.0130 -0.0009 -0.0134 -0.0001 -0.0006 58 FE2 4f3+ 0.0022 0.0004 -0.0017 0.0021 -0.0007 -0.0015 -0.0107 0.0022 0.0085 -0.0112 59 H1 1s 0.2803 0.1967 0.0308 0.1163 -0.1580 -0.2568 0.0349 -0.0262 0.2916 0.0477 60 H1 1s -0.6255 -0.4823 0.3802 -0.1162 0.3362 -0.6813 0.1136 -0.0195 1.0434 0.1324 61 H23 1s -0.4781 -0.2338 -0.1156 -0.0440 0.1853 0.2605 -0.0809 0.0375 0.5889 0.0956 62 H23 1s 1.2152 0.5565 0.1143 -0.3756 -0.5929 0.6308 0.1790 0.0128 2.0884 0.2435 63 O1 1s 0.0051 -0.0107 -0.1129 -0.0617 0.0420 0.0640 -0.0442 -0.0087 -0.2858 -0.2725 64 O1 1s 0.0700 0.1079 -0.0048 -0.0581 -0.0282 0.1810 -0.0653 -0.0092 -0.1941 -0.4946 65 O1 2px -0.0518 -0.1833 0.1047 0.0482 0.1030 -0.7167 0.0983 -0.0495 0.5231 0.0737 66 O1 2px -0.0335 0.1301 -0.4477 -0.2185 0.0351 1.5775 -0.2414 0.1062 -1.6135 -0.1244 67 O1 2px 0.4832 0.3392 -0.2633 -0.1177 -0.0970 0.1163 -0.0376 -0.0306 -0.7912 -0.0480 68 O1 2pz 0.1230 -0.0724 -0.0536 0.0939 -0.2229 -0.0322 -0.6577 -0.6736 0.0133 0.0412 69 O1 2pz -0.3223 0.2670 0.2151 -0.2271 0.2741 0.0504 1.1641 1.3567 -0.0302 -0.0152 70 O1 2pz -0.6749 0.1075 -0.1524 0.1736 -0.4779 -0.0423 -1.5438 -0.1752 0.0726 0.3319 71 O1 3d0 -0.0349 -0.0276 0.0132 -0.0031 0.0318 0.0573 -0.0171 0.0035 -0.0066 -0.2447 72 O1 3d1+ -0.0263 0.0269 0.0285 -0.0101 -0.0232 -0.0124 0.0688 0.1135 0.0055 -0.1483 73 O1 3d2+ 0.0418 0.0105 0.0120 0.0281 -0.0050 -0.0750 0.0097 -0.0072 0.0566 -0.1172 74 O23 1s -0.0231 0.0071 0.0789 0.1014 -0.0082 -0.0600 -0.0438 0.0175 -0.5635 -0.5410 75 O23 1s -0.0615 -0.1233 0.0404 0.0248 0.0537 -0.1799 -0.0647 0.0306 -0.3700 -0.9727 76 O23 2px -0.0569 -0.0906 -0.8355 -0.6932 -0.0634 -0.6307 0.0234 -0.0138 -0.5343 -0.0715 77 O23 2px 0.0437 0.0215 1.2351 0.9737 0.1681 1.0668 -0.0385 0.0301 1.6398 0.1212 78 O23 2px 0.9094 0.3485 -0.4100 -0.1450 -0.4698 -0.8445 0.2477 -0.0818 0.7801 0.0191 79 O23 2py -0.1698 -0.1781 0.4736 0.5913 0.2556 -0.4520 -0.0138 -0.0522 -0.9068 -0.1234 80 O23 2py 0.1770 0.1559 -0.9351 -1.1305 -0.2863 1.1668 -0.0196 0.1238 2.8085 0.2101 81 O23 2py 0.2103 0.2392 -0.0657 -0.0480 0.0796 0.5913 -0.0056 -0.0016 1.3733 0.0687 82 O23 2pz 0.3163 0.1853 -0.1125 0.1599 0.0985 -0.1758 -0.8613 0.9929 0.0167 0.0848 83 O23 2pz -0.6784 -0.5076 0.1940 -0.3370 -0.0661 0.3047 1.4214 -1.9110 -0.0321 -0.0486 84 O23 2pz -0.2992 -0.2712 0.1217 -0.2964 -0.1728 -0.2430 -3.0602 1.1800 0.1300 0.6821 85 O23 3d2- -0.0531 -0.0246 -0.0693 -0.0597 0.0051 0.0691 -0.0134 0.0131 0.0967 -0.1926 86 O23 3d1- 0.0287 0.0475 0.0124 0.0203 -0.0328 -0.0252 -0.0423 0.1405 -0.0193 0.2512 87 O23 3d0 0.0460 0.0271 0.0076 -0.0182 -0.0368 -0.0595 -0.0018 0.0007 -0.0175 -0.4773 88 O23 3d1+ 0.0271 0.0071 0.0040 0.0003 -0.0326 -0.0197 -0.0297 0.0379 -0.0115 0.1340 89 O23 3d2+ 0.0331 -0.0140 -0.0709 -0.0690 -0.0063 -0.0318 0.0037 0.0049 -0.0557 0.1172 90 N12 1s 0.0085 0.0102 -0.0055 0.0191 0.0123 -0.0109 -0.0002 -0.0073 -0.0103 -0.0006 91 N12 2px 0.2169 -0.9633 -0.2063 0.3578 -0.5052 0.1440 0.0782 0.2317 0.0570 0.0093 92 N12 2px -0.4468 1.1253 0.1047 -0.4152 0.4979 -0.2090 -0.1258 -0.0238 -0.1601 0.0171 93 N12 2py -0.2041 0.6412 -0.3746 0.3061 -0.0761 -0.0737 0.0415 -0.0600 0.1098 0.0143 94 N12 2py 0.1819 -0.6287 0.5425 -0.2254 -0.0265 -0.0338 -0.2487 -0.0992 -0.2921 0.0371 95 N12 2pz 0.0441 -0.1133 0.7454 -0.8330 0.1117 -0.0024 -0.1759 0.0011 -0.0368 0.0065 96 N12 2pz 0.0962 0.3579 -1.0371 1.0295 -0.1458 -0.0803 -0.0282 -0.1662 0.2906 0.0936 97 N3 1s -0.0039 -0.0085 -0.0127 -0.0018 -0.0030 0.0124 -0.0007 0.0063 -0.0041 -0.0001 98 N3 2px -0.2040 0.0659 0.1234 -0.0939 -0.7294 -0.0087 0.0706 0.1108 -0.0900 -0.0112 99 N3 2px 0.3566 0.1030 -0.0030 0.1637 0.5518 -0.1331 0.0535 -0.1938 0.1863 -0.0180 100 N3 2pz -0.0799 0.0305 0.1188 -0.0467 -0.2425 -0.0369 -0.0038 0.0283 -0.0114 0.0009 101 N3 2pz 0.1482 -0.2034 -0.2227 0.2716 0.3396 0.0761 -0.0658 0.1917 0.1410 0.0557 102 N45 1s -0.0090 -0.0031 0.0078 0.0110 -0.0003 -0.0126 0.0034 0.0034 -0.0129 -0.0022 103 N45 2px 0.1309 0.3654 -0.0559 0.0604 -0.0679 0.1058 -0.0553 -0.1392 0.0712 -0.0647 104 N45 2px 0.0437 -0.5862 -0.0583 -0.1618 0.1333 -0.1363 0.0912 -0.0735 -0.1910 -0.0842 105 N45 2py -0.1451 -0.1976 -0.1137 -0.0058 0.0093 -0.0109 -0.0324 0.0448 0.1134 -0.1121 106 N45 2py 0.3592 0.4299 0.2051 0.2721 -0.0572 -0.1282 0.3147 0.0857 -0.3092 -0.1515 107 N45 2pz -0.2667 -0.0389 -0.1013 0.1578 -0.0244 -0.0256 -0.1556 0.0003 0.0103 0.0841 108 N45 2pz 0.5580 0.1586 0.1799 -0.0647 -0.0180 0.0094 -0.0153 -0.1536 -0.2408 -0.0521 109 N6 1s -0.0078 0.0023 -0.0091 -0.0076 0.0029 0.0120 -0.0032 -0.0041 -0.0055 -0.0006 110 N6 2px 0.3919 0.0416 -0.0115 -0.0860 -0.0338 0.0355 -0.0061 -0.0380 -0.0678 0.0673 111 N6 2px -0.4420 -0.0314 0.0972 0.1418 -0.0287 -0.1576 -0.0507 0.1084 0.1762 0.0763 112 N6 2pz -0.5761 -0.0234 -0.0982 0.0491 0.0596 0.0180 -0.0618 0.0257 0.0080 0.0416 113 N6 2pz 0.8069 -0.0186 0.0483 -0.1481 -0.0612 -0.0661 0.0178 0.1934 -0.1328 -0.0216 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2021 2.2426 2.2557 2.3157 2.4482 2.4702 2.5062 2.5660 2.6768 2.6905 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0012 0.0060 -0.1332 -0.0034 -0.0044 -0.2207 -0.0045 0.0044 -0.0028 -0.0617 2 FE1 1s 0.0046 0.0216 -0.4837 -0.0128 -0.0176 -0.8757 -0.0243 0.0180 -0.0099 -0.2145 3 FE1 1s -0.0038 -0.0104 0.2464 0.0083 0.0144 0.6949 0.0243 -0.0159 0.0021 0.0337 4 FE1 1s -0.0091 -0.0584 0.9231 0.0034 -0.0147 -0.6263 -0.2435 0.0232 0.0283 0.5746 5 FE1 1s 0.1053 -0.1737 4.0483 0.0788 -0.0221 0.9145 1.3433 -0.0708 -0.0992 -1.0804 6 FE1 1s 0.0064 -0.0178 0.3707 0.0060 -0.0017 0.0352 0.1298 -0.0040 -0.0042 -0.0076 7 FE1 2px -0.0419 -0.0126 0.0000 -0.0826 -0.0410 0.0020 0.0002 0.0988 0.0354 -0.0050 8 FE1 2px -0.3329 -0.0994 -0.0002 -0.6583 -0.3286 0.0164 0.0013 0.7969 0.2881 -0.0406 9 FE1 2px 0.4148 0.1141 -0.0003 0.8029 0.4333 -0.0215 -0.0011 -1.0360 -0.3220 0.0462 10 FE1 2px -1.0177 0.0034 0.0007 -0.6034 -0.9307 0.0317 -0.0005 1.0917 0.0078 0.0161 11 FE1 2px -0.2963 0.0002 -0.0002 -0.1916 -0.1882 0.0087 0.0028 0.2907 0.0856 0.0029 12 FE1 2pz 0.0011 0.0053 -0.1029 -0.0018 -0.0007 -0.0409 -0.0638 0.0003 0.0041 0.0900 13 FE1 2pz 0.0091 0.0421 -0.8176 -0.0141 -0.0056 -0.3285 -0.5137 0.0023 0.0331 0.7289 14 FE1 2pz -0.0099 -0.0524 1.0286 0.0181 0.0074 0.4486 0.6173 -0.0039 -0.0401 -0.8765 15 FE1 2pz 0.0007 0.1024 -1.9976 -0.0322 -0.0062 -0.8109 -0.7006 0.0080 0.0134 0.1208 16 FE1 2pz -0.0231 0.0547 -1.1779 -0.0205 0.0061 -0.2528 -0.4442 0.0154 0.0193 0.1375 17 FE1 3d0 -0.0012 -0.0004 -0.0056 -0.0001 0.0000 -0.0277 -0.0023 0.0005 0.0031 0.0579 18 FE1 3d0 0.0052 -0.0031 0.0977 0.0023 -0.0005 0.0682 0.0620 -0.0024 -0.0074 -0.1045 19 FE1 3d0 -0.0174 -0.0267 0.3934 0.0019 0.0081 0.2224 0.1781 0.0138 0.0110 0.0110 20 FE1 3d1+ -0.0520 -0.0455 -0.0027 0.0114 -0.0442 0.0024 -0.0005 0.0479 -0.0757 0.0077 21 FE1 3d1+ 0.2519 0.0824 0.0071 -0.0147 0.1871 -0.0063 0.0019 -0.0946 0.2276 -0.0349 22 FE1 3d1+ 0.3272 -0.1737 -0.0132 0.0302 0.4334 -0.0086 0.0018 -0.5551 -0.1381 0.0035 23 FE1 3d2+ 0.0242 -0.0096 -0.0020 0.0949 -0.0014 -0.0001 0.0003 0.0226 0.0459 -0.0062 24 FE1 3d2+ -0.1193 0.0515 0.0067 -0.2416 -0.0464 0.0012 -0.0012 -0.0569 -0.1498 0.0261 25 FE1 3d2+ -0.1742 0.1140 0.0066 -0.3767 -0.0015 0.0096 0.0010 0.2848 0.0186 -0.0079 26 FE1 4f0 0.0002 0.0000 -0.0040 -0.0001 -0.0003 -0.0088 0.0108 0.0003 -0.0008 -0.0192 27 FE1 4f1+ 0.0120 -0.0036 -0.0005 -0.0017 0.0086 -0.0003 -0.0001 -0.0014 0.0039 -0.0008 28 FE1 4f2+ -0.0119 0.0088 0.0004 -0.0137 -0.0070 0.0001 -0.0003 0.0041 -0.0121 0.0024 29 FE1 4f3+ 0.0001 0.0007 -0.0142 -0.0001 -0.0002 -0.0135 0.0064 0.0001 -0.0009 -0.0194 30 FE2 1s 0.0014 -0.0050 0.0664 -0.0004 -0.0017 -0.1364 -0.2560 0.0012 0.0023 -0.0401 31 FE2 1s 0.0059 -0.0193 0.2552 -0.0017 -0.0072 -0.5853 -1.0416 0.0052 0.0110 -0.1384 32 FE2 1s -0.0063 0.0131 -0.1697 0.0023 0.0071 0.5951 0.8877 -0.0063 -0.0164 -0.0004 33 FE2 1s 0.0152 0.0197 -0.3941 -0.0121 -0.0163 -1.3752 -0.4338 0.0183 0.0321 0.4905 34 FE2 1s -0.1080 0.1834 -4.0457 -0.0690 0.0438 0.1839 -0.9634 0.0529 0.0765 0.6283 35 FE2 1s -0.0060 0.0199 -0.4287 -0.0076 -0.0008 -0.0794 -0.1253 0.0042 0.0088 0.1343 36 FE2 2px 0.1226 0.0057 0.0017 -0.0234 0.0712 -0.0001 -0.0006 0.0466 -0.0331 0.0010 37 FE2 2px 0.9883 0.0463 0.0134 -0.1899 0.5805 -0.0007 -0.0049 0.3825 -0.2736 0.0084 38 FE2 2px -1.2487 -0.0656 -0.0173 0.2328 -0.7750 0.0019 0.0056 -0.4715 0.2769 -0.0067 39 FE2 2px 1.3044 0.2285 0.0223 0.1686 1.1130 -0.0200 0.0009 -0.2083 0.5777 -0.0200 40 FE2 2px 0.3913 0.0773 0.0055 0.0573 0.2608 -0.0035 0.0005 -0.0001 0.1210 0.0010 41 FE2 2pz -0.0017 0.0023 -0.0394 -0.0002 0.0009 0.0453 -0.0645 -0.0006 -0.0010 -0.0376 42 FE2 2pz -0.0134 0.0184 -0.3185 -0.0013 0.0070 0.3704 -0.5278 -0.0047 -0.0083 -0.3099 43 FE2 2pz 0.0167 -0.0255 0.4393 0.0021 -0.0092 -0.4633 0.6329 0.0056 0.0097 0.3803 44 FE2 2pz -0.0062 0.0892 -1.5445 -0.0192 0.0105 -0.0219 -0.3787 0.0024 0.0266 0.3544 45 FE2 2pz -0.0246 0.0609 -1.3106 -0.0223 0.0047 -0.0367 -0.3304 0.0133 0.0255 0.3505 46 FE2 3d0 0.0009 -0.0015 0.0329 0.0007 -0.0005 -0.0112 0.0164 -0.0003 0.0015 0.0472 47 FE2 3d0 -0.0041 0.0083 -0.1849 -0.0039 0.0005 -0.0083 -0.0668 0.0019 -0.0003 -0.0565 48 FE2 3d0 0.0435 0.0385 -0.3215 0.0059 0.0103 -0.0230 -0.1958 -0.0192 0.0002 0.0727 49 FE2 3d1+ -0.0187 0.0313 0.0021 -0.0341 -0.0399 0.0012 -0.0012 0.0465 -0.1037 0.0060 50 FE2 3d1+ 0.0507 -0.0386 -0.0039 0.1455 0.0962 -0.0054 0.0049 -0.2675 0.4835 -0.0202 51 FE2 3d1+ 0.3466 0.2038 0.0045 0.0814 0.6572 -0.0061 0.0018 0.0409 0.1848 0.0028 52 FE2 3d2+ -0.0542 -0.0198 -0.0011 0.0245 0.0525 -0.0002 -0.0009 0.0474 -0.0709 0.0029 53 FE2 3d2+ 0.1327 0.0835 0.0034 -0.0424 -0.1338 -0.0005 0.0040 -0.2052 0.3308 -0.0110 54 FE2 3d2+ 0.5154 0.2065 0.0286 -0.0535 0.0914 -0.0037 -0.0053 0.1227 0.0157 -0.0133 55 FE2 4f0 -0.0001 -0.0002 0.0082 0.0003 -0.0003 0.0005 0.0257 -0.0001 0.0005 0.0111 56 FE2 4f1+ -0.0016 -0.0059 -0.0004 -0.0081 -0.0056 0.0003 -0.0003 0.0143 -0.0205 0.0003 57 FE2 4f2+ -0.0116 -0.0135 -0.0007 -0.0004 0.0024 0.0000 -0.0002 0.0181 -0.0402 0.0017 58 FE2 4f3+ -0.0002 -0.0002 0.0016 0.0001 0.0000 0.0014 -0.0233 -0.0003 -0.0006 -0.0141 59 H1 1s 0.1076 0.0100 0.0196 -0.1120 0.0229 -0.1504 -0.1078 0.0236 -0.3692 -0.3837 60 H1 1s 0.1994 0.2827 -0.0141 -0.2601 0.1165 0.3176 0.1543 0.4353 0.2708 0.1313 61 H23 1s -0.1166 -0.0200 0.0295 0.1091 -0.0287 -0.2975 -0.2099 -0.0208 0.3196 -0.7134 62 H23 1s -0.2100 -0.2738 -0.0945 0.2674 -0.1114 0.6211 0.3063 -0.4535 -0.2630 0.2614 63 O1 1s -0.0765 -0.7813 -0.1835 0.2565 -0.0819 -0.4468 -0.3235 -0.3867 -0.4645 -0.4670 64 O1 1s -0.2842 -1.1972 -0.3183 0.5693 -0.2327 -0.8233 -0.5114 -0.9890 -0.8356 -0.6928 65 O1 2px 0.1569 -0.0314 0.0059 -0.1458 0.0599 -0.0203 -0.0630 0.1879 -0.0845 -0.1874 66 O1 2px -0.3872 -0.0058 0.0341 0.3517 -0.1505 0.1695 0.1863 -0.4086 0.4137 0.6216 67 O1 2px -0.2021 -0.2524 0.0881 0.2696 -0.1374 -0.4106 -0.2079 -0.5322 -0.3566 -0.1398 68 O1 2pz -0.0206 0.0035 -0.0148 -0.0145 -0.0299 0.0409 -0.1063 0.0564 -0.1344 0.0422 69 O1 2pz 0.3108 0.0295 -0.0662 0.1369 0.2673 -0.1224 0.1780 -0.2926 0.4799 -0.0988 70 O1 2pz 0.6519 0.0924 -0.3121 0.2641 0.2942 0.0104 -0.0395 -0.2029 0.0128 0.0941 71 O1 3d0 -0.2076 0.3851 -0.2520 0.3983 0.1777 0.2533 -0.0198 0.1355 -0.3019 -0.3416 72 O1 3d1+ -0.2521 -0.0487 0.2784 -0.1571 -0.0417 0.2135 -0.3998 0.2485 -0.6499 0.1370 73 O1 3d2+ -0.0825 0.2883 -0.1319 0.1844 0.1469 0.3078 0.0905 0.3145 0.3145 0.2150 74 O23 1s 0.0912 0.7919 -0.2141 -0.2742 0.0680 -0.8842 -0.6456 0.4020 0.4142 -0.9311 75 O23 1s 0.3099 1.2139 -0.3898 -0.6006 0.2056 -1.6174 -1.0219 1.0169 0.7596 -1.3986 76 O23 2px 0.0709 0.0006 -0.0037 -0.0146 0.0798 0.0237 0.0613 0.1937 0.0134 0.1751 77 O23 2px -0.1703 -0.0834 -0.0493 0.0227 -0.2144 -0.1744 -0.1800 -0.5208 0.0014 -0.5784 78 O23 2px -0.0959 0.0304 -0.1060 0.1362 -0.1170 0.3962 0.2002 -0.4860 -0.4153 0.1260 79 O23 2py 0.1510 -0.0308 -0.0051 -0.1596 0.0264 0.0402 0.1066 0.1063 -0.0790 0.3056 80 O23 2py -0.3784 0.0280 -0.0837 0.3860 -0.0662 -0.3002 -0.3132 -0.1720 0.3837 -1.0067 81 O23 2py -0.1905 -0.2857 -0.2135 0.2361 -0.0847 0.6950 0.3588 -0.3585 -0.1666 0.2487 82 O23 2pz 0.0187 -0.0012 -0.0321 0.0148 0.0337 0.0770 -0.2091 -0.0593 0.1415 0.0535 83 O23 2pz -0.3080 -0.0193 -0.1329 -0.1424 -0.2783 -0.2168 0.3430 0.3002 -0.4912 -0.0887 84 O23 2pz -0.7450 -0.0762 -0.6718 -0.2938 -0.2665 0.0612 -0.0653 0.2546 0.0378 0.1947 85 O23 3d2- 0.1355 0.2328 -0.2306 -0.4863 -0.2902 0.5281 0.1582 -0.5952 -0.3628 0.3539 86 O23 3d1- 0.0655 0.0477 -0.4807 0.1216 -0.6107 -0.3439 0.6763 0.4017 -0.6511 -0.1045 87 O23 3d0 0.2247 -0.3365 -0.5389 -0.4075 -0.1679 0.5257 -0.0307 -0.1482 0.2578 -0.6443 88 O23 3d1+ -0.6129 -0.0900 -0.2812 -0.5517 0.9648 -0.2172 0.3948 -0.1710 -0.2081 -0.0678 89 O23 3d2+ 0.0543 0.9219 0.2021 -0.4692 -0.2269 -0.3124 -0.0927 -0.3853 -0.0596 -0.1994 90 N12 1s 0.0013 -0.0005 -0.0023 0.0004 -0.0005 -0.0074 -0.0060 0.0011 0.0018 0.0108 91 N12 2px 0.0350 -0.0112 -0.0583 -0.0207 0.0094 -0.0308 -0.0259 0.0142 0.0219 0.0290 92 N12 2px -0.0134 0.0012 -0.0536 0.2746 -0.0236 -0.0659 -0.0355 -0.1320 0.0154 0.0156 93 N12 2py -0.0182 0.0014 -0.1011 -0.0134 -0.0320 -0.0533 -0.0452 0.0431 0.0233 0.0513 94 N12 2py 0.0038 0.0295 -0.0836 -0.1654 0.0604 -0.1022 -0.0600 0.0584 0.0149 0.0279 95 N12 2pz 0.0023 -0.0159 -0.0589 -0.0244 -0.0188 -0.0444 -0.0472 0.0285 0.0214 0.0396 96 N12 2pz -0.0545 0.0684 0.0083 0.0467 -0.0807 0.0410 0.0398 0.1204 0.0276 0.0802 97 N3 1s -0.0011 0.0004 -0.0015 -0.0006 0.0008 -0.0036 -0.0029 -0.0019 -0.0014 0.0061 98 N3 2px 0.0004 -0.0131 0.0649 -0.0215 -0.0235 0.0340 0.0282 0.0507 0.0319 -0.0377 99 N3 2px 0.0059 0.0231 0.0471 0.0006 0.0406 0.0591 0.0344 -0.0297 0.0087 -0.0195 100 N3 2pz -0.0008 0.0206 -0.0283 0.0213 0.0167 -0.0239 -0.0238 -0.0254 -0.0164 0.0229 101 N3 2pz 0.0505 -0.0686 -0.0033 -0.0456 0.0813 0.0190 0.0215 -0.1241 -0.0267 0.0435 102 N45 1s -0.0002 -0.0014 0.0030 -0.0012 0.0002 -0.0085 0.0021 0.0018 -0.0025 0.0052 103 N45 2px 0.0102 -0.0175 0.0332 -0.0296 -0.0029 -0.0207 0.0160 0.0323 -0.0184 0.0133 104 N45 2px -0.2375 -0.0389 0.0553 0.1326 0.0338 -0.0620 -0.0343 -0.0773 -0.1088 -0.0007 105 N45 2py 0.0438 -0.0046 0.0584 -0.0037 0.0506 -0.0381 0.0277 0.0199 -0.0245 0.0230 106 N45 2py 0.1635 0.0504 0.1219 -0.0609 -0.0537 -0.1036 -0.0617 0.0603 -0.0052 -0.0219 107 N45 2pz -0.0422 0.0163 -0.0431 0.0174 -0.0286 0.0453 -0.0209 -0.0179 0.0216 -0.0147 108 N45 2pz -0.0035 -0.0537 -0.0490 -0.0314 -0.1402 -0.0291 -0.0464 -0.0304 -0.0414 -0.0620 109 N6 1s 0.0009 0.0013 0.0013 0.0010 -0.0009 -0.0039 0.0013 -0.0014 0.0027 0.0025 110 N6 2px 0.0433 -0.0055 -0.0343 -0.0178 0.0447 0.0221 -0.0165 0.0313 -0.0319 -0.0109 111 N6 2px -0.0022 0.0257 -0.0586 0.0067 -0.0293 0.0583 0.0324 0.0214 -0.0545 0.0099 112 N6 2pz 0.0372 -0.0144 -0.0208 -0.0188 0.0272 0.0224 -0.0110 0.0182 -0.0229 -0.0059 113 N6 2pz 0.0281 0.0694 -0.0238 0.0364 0.1552 -0.0164 -0.0229 0.0215 0.0398 -0.0310 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7119 2.8499 3.0671 3.2737 3.5298 4.9464 4.9556 4.9975 5.0070 5.2165 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0050 -0.2671 -0.0016 0.4566 0.4263 0.0000 -0.0253 -0.0003 0.0320 0.0161 2 FE1 1s -0.0182 -1.1064 -0.0070 2.0262 1.9653 0.0000 -0.1240 -0.0013 0.1604 0.0798 3 FE1 1s 0.0072 1.0177 0.0076 -2.2620 -2.4210 0.0000 0.1670 0.0018 -0.2289 -0.1098 4 FE1 1s 0.0260 -0.2885 -0.0037 3.1316 3.1320 -0.0008 -0.3571 -0.0025 0.3212 0.1693 5 FE1 1s -0.0097 -0.1831 0.0216 -1.5257 -0.8329 0.0084 -0.2091 -0.0007 0.1717 0.2937 6 FE1 1s 0.0017 -0.0102 0.0012 0.1861 0.0272 0.0007 -0.0361 0.0002 0.0097 0.0392 7 FE1 2px 0.0654 0.0002 0.0195 -0.0002 0.0000 -0.0013 0.0000 0.0032 0.0000 -0.0001 8 FE1 2px 0.5314 0.0014 0.1616 -0.0013 0.0000 -0.0118 -0.0001 0.0298 0.0001 -0.0005 9 FE1 2px -0.6157 -0.0025 -0.1256 0.0018 0.0002 0.0170 0.0001 -0.0445 -0.0003 0.0011 10 FE1 2px -0.2693 0.0110 -0.7066 -0.0019 -0.0037 0.0078 -0.0009 0.0518 0.0008 0.0035 11 FE1 2px -0.0649 0.0043 -0.1045 0.0017 0.0057 -0.0126 -0.0008 -0.0048 0.0010 0.0025 12 FE1 2pz 0.0047 0.0481 0.0001 -0.0116 -0.0074 0.0000 0.0013 0.0000 -0.0016 -0.0007 13 FE1 2pz 0.0384 0.3940 0.0006 -0.0962 -0.0614 -0.0001 0.0119 0.0000 -0.0142 -0.0087 14 FE1 2pz -0.0455 -0.4683 -0.0007 0.2034 0.2311 0.0002 -0.0298 -0.0001 0.0433 0.0259 15 FE1 2pz -0.0008 -0.1380 -0.0044 -2.1379 -1.7874 -0.0011 0.2942 0.0025 -0.2209 -0.2256 16 FE1 2pz -0.0023 0.0680 -0.0049 -0.0057 -0.0114 -0.0023 0.0801 0.0005 -0.0493 -0.1151 17 FE1 3d0 0.0022 -0.0447 -0.0003 -0.0614 -0.0556 -0.0001 0.0184 0.0002 -0.0173 -0.0083 18 FE1 3d0 -0.0027 0.1789 0.0023 0.3394 0.1396 0.0003 -0.0679 -0.0006 0.0415 0.0357 19 FE1 3d0 -0.0063 -0.1929 -0.0044 1.0236 0.6897 -0.0010 -0.0622 -0.0005 0.1063 0.0942 20 FE1 3d1+ -0.0801 0.0010 -0.1128 -0.0004 -0.0006 -0.0016 0.0000 -0.0033 -0.0001 0.0005 21 FE1 3d1+ 0.4355 -0.0040 0.5175 -0.0005 0.0014 -0.0077 0.0001 0.0376 0.0004 -0.0029 22 FE1 3d1+ 0.0730 -0.0022 0.2272 0.0058 0.0040 0.0039 -0.0008 -0.0349 -0.0016 -0.0019 23 FE1 3d2+ 0.0738 0.0000 0.0298 -0.0001 -0.0004 -0.0005 0.0000 0.0016 0.0000 0.0003 24 FE1 3d2+ -0.3384 0.0010 -0.2038 0.0001 0.0011 0.0062 0.0000 -0.0206 0.0002 -0.0004 25 FE1 3d2+ 0.1287 0.0044 -0.2497 0.0040 -0.0021 -0.0027 -0.0006 0.0302 -0.0016 0.0019 26 FE1 4f0 -0.0010 -0.0013 0.0004 0.0333 -0.0702 0.0002 -0.0161 -0.0004 -0.1072 -0.6789 27 FE1 4f1+ 0.0183 -0.0002 0.0364 0.0004 0.0009 -0.0130 0.0001 0.0749 0.0003 0.1502 28 FE1 4f2+ -0.0307 0.0003 -0.0516 0.0002 0.0000 0.0111 -0.0001 -0.0705 0.0001 0.0818 29 FE1 4f3+ -0.0012 -0.0076 0.0004 -0.0127 -0.0761 -0.0001 0.0267 0.0006 -0.1033 0.7092 30 FE2 1s -0.0031 -0.3767 -0.0036 -0.4756 0.1873 0.0003 0.0154 0.0000 0.0336 -0.0186 31 FE2 1s -0.0114 -1.6324 -0.0161 -2.1882 0.8953 0.0012 0.0769 -0.0001 0.1750 -0.0929 32 FE2 1s 0.0042 1.7044 0.0185 2.6569 -1.1915 -0.0013 -0.1058 0.0003 -0.2703 0.1268 33 FE2 1s 0.0190 -1.5004 -0.0219 -3.9591 1.4148 0.0013 0.1693 -0.0001 0.4462 -0.2835 34 FE2 1s -0.0080 0.8445 -0.0179 1.5484 0.1355 -0.0093 0.2603 0.0015 -0.2338 -0.2559 35 FE2 1s 0.0046 -0.0246 -0.0006 -0.1727 -0.0423 -0.0004 0.0402 -0.0002 -0.0218 -0.0355 36 FE2 2px 0.0066 -0.0002 0.0133 0.0000 0.0001 -0.0001 0.0000 0.0009 0.0000 -0.0002 37 FE2 2px 0.0538 -0.0018 0.1122 0.0003 0.0006 -0.0014 0.0003 0.0087 0.0000 -0.0021 38 FE2 2px -0.0863 0.0020 -0.0740 -0.0009 -0.0007 0.0022 -0.0005 0.0056 0.0000 0.0029 39 FE2 2px -0.1064 -0.0003 -0.6728 0.0061 -0.0004 0.0069 0.0012 -0.2960 -0.0006 0.0026 40 FE2 2px -0.0964 0.0021 -0.1104 0.0021 0.0030 -0.0023 0.0023 -0.0126 -0.0003 -0.0022 41 FE2 2pz -0.0020 -0.0302 -0.0002 -0.0060 0.0038 0.0000 0.0013 0.0001 -0.0009 -0.0006 42 FE2 2pz -0.0163 -0.2517 -0.0018 -0.0491 0.0323 -0.0004 0.0119 0.0005 -0.0084 -0.0057 43 FE2 2pz 0.0202 0.3460 0.0034 0.2118 -0.1406 0.0008 -0.0282 -0.0010 -0.0110 0.0176 44 FE2 2pz 0.0147 -0.5588 -0.0177 -2.7642 0.6452 -0.0029 0.2455 0.0046 0.2682 -0.2290 45 FE2 2pz 0.0082 0.0719 -0.0035 -0.0327 0.0610 -0.0017 0.1114 -0.0013 -0.0563 -0.0884 46 FE2 3d0 0.0027 -0.0134 0.0005 0.0849 -0.0216 0.0001 -0.0077 -0.0001 0.0003 0.0151 47 FE2 3d0 -0.0044 0.0543 -0.0016 -0.3963 -0.0246 -0.0004 0.0402 0.0006 -0.0113 -0.0582 48 FE2 3d0 0.0126 -0.5427 -0.0084 -1.1754 0.1407 0.0014 0.1112 0.0002 0.1013 -0.0381 49 FE2 3d1+ -0.0287 -0.0007 0.0950 -0.0006 0.0003 -0.0014 0.0001 0.0231 -0.0002 0.0000 50 FE2 3d1+ -0.0078 0.0036 -0.4644 0.0028 -0.0013 0.0092 -0.0001 -0.1266 0.0005 0.0026 51 FE2 3d1+ -0.1273 0.0038 -0.2272 0.0099 0.0079 0.0039 -0.0002 -0.1144 -0.0028 0.0012 52 FE2 3d2+ -0.0032 -0.0006 0.0223 -0.0006 -0.0004 0.0016 0.0002 0.0127 -0.0001 -0.0002 53 FE2 3d2+ -0.0344 0.0031 -0.1741 0.0030 0.0021 -0.0050 -0.0007 -0.0753 0.0002 0.0019 54 FE2 3d2+ 0.0981 -0.0044 -0.2439 -0.0086 -0.0127 -0.0121 0.0045 -0.0362 0.0005 -0.0009 55 FE2 4f0 0.0007 0.0010 -0.0004 -0.0010 0.0969 -0.0008 0.7218 0.0038 -0.6768 -0.0196 56 FE2 4f1+ 0.0070 0.0000 0.0408 0.0003 -0.0002 0.8489 0.0042 -0.5227 0.0003 0.0044 57 FE2 4f2+ 0.0033 -0.0005 0.0580 -0.0005 0.0004 -0.5282 -0.0007 -0.8435 -0.0050 0.0050 58 FE2 4f3+ -0.0008 0.0046 0.0006 0.0538 -0.0734 -0.0049 0.6895 -0.0016 0.7117 -0.0176 59 H1 1s 0.5893 0.3109 -0.4022 -0.0582 0.1133 -0.0057 -0.0028 0.0058 -0.0043 -0.0037 60 H1 1s -0.1823 0.0416 -0.1174 0.0707 -0.3508 -0.0361 0.0212 0.0442 -0.0768 0.0053 61 H23 1s -0.6463 0.6290 0.4045 -0.1175 0.2371 0.0055 -0.0065 -0.0055 -0.0082 -0.0047 62 H23 1s 0.2088 0.0713 0.1265 0.1399 -0.7156 0.0376 0.0428 -0.0457 -0.1549 0.0299 63 O1 1s 0.3505 -0.2023 1.4391 0.3028 -0.9348 0.0033 0.0062 0.1656 -0.1656 -0.0062 64 O1 1s 0.5202 -0.1490 2.5620 0.5536 -1.8550 0.0142 0.0108 0.2982 -0.3375 -0.0135 65 O1 2px 0.1885 -0.0340 0.0831 0.0559 -0.1713 -0.0133 0.0023 0.0468 -0.0426 -0.0036 66 O1 2px -0.7616 -0.2240 -0.3298 -0.2336 0.9331 0.0402 -0.0150 -0.1755 0.2196 0.0110 67 O1 2px 0.2455 -0.2376 0.3545 -0.0555 0.4001 0.0280 -0.0268 0.0183 0.0719 -0.0132 68 O1 2pz -0.0826 0.0244 -0.0096 0.0568 0.0150 0.0113 -0.0027 0.0300 -0.0272 0.0017 69 O1 2pz 0.2824 -0.1110 0.0351 -0.4873 -0.1203 -0.0240 0.0346 -0.1227 0.0703 -0.0282 70 O1 2pz -0.0547 0.1591 -0.0105 0.7854 0.2067 0.0056 -0.0128 -0.0080 -0.0480 -0.0057 71 O1 3d0 0.4631 0.1634 -0.0375 -0.0662 0.1655 0.0034 -0.0020 0.0147 0.0113 -0.0004 72 O1 3d1+ -0.3920 0.0891 -0.0315 0.2402 0.0532 0.0032 -0.0149 0.0495 -0.0228 0.0133 73 O1 3d2+ -0.3905 -0.3757 0.5260 0.0971 -0.2309 -0.0001 0.0029 0.0282 -0.0280 0.0003 74 O23 1s -0.4344 -0.3760 -1.4331 0.6182 -1.8841 -0.0034 0.0150 -0.1642 -0.3331 -0.0025 75 O23 1s -0.6474 -0.2449 -2.5461 1.1291 -3.7342 -0.0145 0.0277 -0.2953 -0.6784 -0.0113 76 O23 2px 0.0896 0.0332 -0.0850 -0.0561 0.1707 0.0084 -0.0024 0.0239 0.0427 0.0013 77 O23 2px -0.3322 0.2291 0.2762 0.2348 -0.9304 -0.0121 0.0151 -0.0568 -0.2196 -0.0019 78 O23 2px 0.4208 0.2214 0.2378 0.0484 -0.4232 0.0230 0.0254 0.0625 -0.0737 0.0166 79 O23 2py 0.2000 0.0558 0.1419 -0.0991 0.2968 -0.0203 -0.0041 0.0400 0.0740 -0.0031 80 O23 2py -0.7996 0.4045 -0.5200 0.4128 -1.6147 0.0538 0.0256 -0.1691 -0.3810 0.0095 81 O23 2py 0.0741 0.3974 0.2874 0.0947 -0.6970 0.0207 0.0420 -0.0171 -0.1245 0.0279 82 O23 2pz 0.0881 0.0489 0.0096 0.1152 0.0308 -0.0114 -0.0052 -0.0298 -0.0545 0.0085 83 O23 2pz -0.2945 -0.2204 -0.0374 -0.9828 -0.2444 0.0241 0.0682 0.1230 0.1405 -0.0666 84 O23 2pz 0.0348 0.3389 -0.0007 1.5917 0.4331 -0.0108 -0.0314 0.0086 -0.0966 -0.0039 85 O23 3d2- 0.4106 -0.6563 -0.2166 0.1704 -0.4048 -0.0047 0.0051 -0.0127 -0.0486 0.0010 86 O23 3d1- -0.3852 -0.1547 -0.0337 -0.4208 -0.0936 -0.0017 0.0260 0.0467 0.0397 -0.0236 87 O23 3d0 -0.5121 0.3343 0.0361 -0.1326 0.3333 -0.0035 -0.0040 -0.0147 0.0228 -0.0016 88 O23 3d1+ -0.1584 -0.0900 -0.0108 -0.2406 -0.0522 0.0091 0.0150 0.0184 0.0227 -0.0151 89 O23 3d2+ -0.1307 0.3735 0.6783 -0.0999 0.2345 -0.0085 -0.0031 0.0340 0.0281 -0.0029 90 N12 1s 0.0036 -0.0015 0.0067 -0.0059 -0.0086 0.0061 0.0319 -0.0077 -0.0491 -0.0367 91 N12 2px 0.0256 0.0028 0.0059 -0.0064 0.0026 0.0005 0.0037 -0.0027 -0.0055 -0.0033 92 N12 2px 0.0253 -0.0713 0.2072 0.1247 0.0977 -0.0035 -0.0028 0.0107 0.0188 0.0004 93 N12 2py 0.0377 0.0049 0.0281 -0.0115 0.0045 0.0005 0.0065 0.0019 -0.0094 -0.0075 94 N12 2py 0.0408 -0.1185 -0.0866 0.2210 0.1683 0.0006 -0.0053 0.0105 0.0305 0.0085 95 N12 2pz 0.0312 -0.0125 0.0220 0.0056 0.0178 0.0012 0.0039 0.0011 -0.0052 -0.0027 96 N12 2pz -0.0085 0.0856 -0.0751 0.1166 0.1664 -0.0011 -0.0136 0.0083 -0.0078 -0.0117 97 N3 1s -0.0028 -0.0005 -0.0061 -0.0028 -0.0042 -0.0059 0.0156 0.0095 -0.0245 -0.0269 98 N3 2px 0.0469 -0.0030 0.0294 0.0049 -0.0048 0.0002 -0.0027 0.0008 0.0040 0.0030 99 N3 2px 0.0492 0.0692 0.0321 -0.1255 -0.0970 -0.0003 0.0027 0.0145 -0.0184 -0.0044 100 N3 2pz -0.0253 -0.0059 -0.0217 0.0009 0.0062 -0.0015 0.0029 -0.0004 -0.0040 -0.0035 101 N3 2pz 0.0140 0.0426 0.0749 0.0620 0.0884 0.0013 -0.0074 -0.0089 -0.0041 -0.0044 102 N45 1s 0.0006 -0.0047 0.0060 0.0114 -0.0031 0.0009 -0.0242 0.0312 -0.0303 0.0752 103 N45 2px 0.0000 0.0004 0.0033 0.0074 0.0051 0.0027 -0.0033 0.0090 -0.0012 0.0058 104 N45 2px -0.0435 -0.1215 0.1974 -0.1301 0.0337 0.0004 0.0008 0.0198 0.0096 -0.0034 105 N45 2py -0.0008 -0.0003 0.0237 0.0127 0.0096 -0.0024 -0.0066 0.0072 -0.0024 0.0101 106 N45 2py 0.0404 -0.2099 -0.0804 -0.2314 0.0452 0.0033 0.0101 -0.0256 0.0195 -0.0056 107 N45 2pz 0.0007 0.0227 -0.0180 0.0076 -0.0124 -0.0026 0.0027 -0.0064 -0.0064 -0.0068 108 N45 2pz 0.0176 -0.0262 0.0696 0.1892 -0.0976 0.0044 0.0127 0.0367 -0.0139 0.0118 109 N6 1s -0.0001 -0.0016 -0.0063 0.0064 -0.0021 -0.0014 -0.0189 -0.0168 -0.0092 0.0353 110 N6 2px -0.0023 0.0000 0.0221 -0.0068 -0.0048 -0.0010 0.0042 0.0099 0.0010 -0.0056 111 N6 2px 0.0103 0.1168 0.0309 0.1275 -0.0316 0.0007 -0.0047 -0.0097 -0.0104 0.0025 112 N6 2pz -0.0019 0.0108 0.0191 0.0031 -0.0062 0.0024 0.0018 0.0056 -0.0034 -0.0032 113 N6 2pz -0.0197 -0.0120 -0.0752 0.0993 -0.0469 -0.0042 0.0054 -0.0341 -0.0077 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2211 5.2714 5.2757 5.4538 5.5426 5.5825 5.6707 40.1086 40.1259 40.4515 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0035 0.0406 0.0055 -0.0072 -0.0167 -0.0009 -0.0007 0.0000 -0.0006 0.0001 2 FE1 1s -0.0172 0.2089 0.0284 -0.0295 -0.0954 -0.0053 -0.0042 0.0000 -0.0016 -0.0004 3 FE1 1s 0.0232 -0.3140 -0.0432 0.0174 0.1741 0.0098 0.0087 0.0000 0.0099 0.0007 4 FE1 1s -0.0341 0.5033 0.0731 -0.0114 -0.6117 -0.0378 -0.0360 -0.0002 -0.1327 -0.0009 5 FE1 1s -0.0434 -0.2324 -0.0449 0.4801 1.2478 0.0922 0.0851 -0.0007 -0.5615 -0.0083 6 FE1 1s -0.0067 -0.0208 -0.0038 0.0157 0.0349 0.0026 0.0027 -0.0001 -0.0757 -0.0006 7 FE1 2px 0.0000 0.0002 -0.0011 0.0000 0.0001 0.0010 -0.0032 0.0505 0.0001 1.2424 8 FE1 2px -0.0009 0.0018 -0.0112 -0.0004 0.0009 0.0098 -0.0307 0.0301 0.0001 0.7948 9 FE1 2px 0.0071 -0.0005 0.0036 0.0006 -0.0008 -0.0222 0.0441 -0.0095 -0.0001 -0.4201 10 FE1 2px 0.0131 -0.0356 0.2648 0.0026 -0.0124 0.3036 -0.0377 -0.1202 0.0002 0.2408 11 FE1 2px -0.0001 -0.0022 0.0092 0.0038 -0.0206 0.1585 0.1584 -0.0353 0.0001 0.0622 12 FE1 2pz 0.0001 0.0005 0.0000 -0.0035 0.0107 0.0006 0.0007 0.0002 0.0843 0.0169 13 FE1 2pz 0.0009 0.0079 0.0001 -0.0322 0.1017 0.0055 0.0067 0.0001 0.0512 0.0109 14 FE1 2pz -0.0032 0.0117 0.0039 0.0591 -0.1907 -0.0103 -0.0122 -0.0001 -0.0262 -0.0059 15 FE1 2pz 0.0382 -0.2981 -0.0496 -0.0453 0.9112 0.0492 0.0540 0.0003 0.2240 0.0048 16 FE1 2pz 0.0192 0.0527 0.0118 -0.0815 -0.2864 -0.0205 -0.0195 0.0003 0.2055 0.0021 17 FE1 3d0 0.0015 -0.0033 -0.0006 0.0039 0.0214 0.0011 0.0014 0.0000 0.0004 0.0001 18 FE1 3d0 -0.0060 0.0033 0.0011 -0.0392 -0.0915 -0.0045 -0.0053 0.0000 -0.0230 -0.0002 19 FE1 3d0 -0.0162 0.1304 0.0230 -0.1031 -0.4350 -0.0286 -0.0311 0.0000 -0.0335 -0.0015 20 FE1 3d1+ 0.0034 -0.0028 0.0232 0.0002 0.0005 0.0042 -0.0095 -0.0033 0.0000 -0.0011 21 FE1 3d1+ -0.0157 0.0159 -0.1262 -0.0004 -0.0052 -0.0208 0.0861 0.0246 0.0000 0.0122 22 FE1 3d1+ -0.0120 0.0174 -0.0961 -0.0036 0.0449 -0.3076 -0.4298 0.0551 0.0000 -0.0925 23 FE1 3d2+ 0.0010 0.0015 -0.0134 0.0001 -0.0002 -0.0055 0.0062 0.0004 0.0000 0.0010 24 FE1 3d2+ 0.0009 -0.0095 0.0760 -0.0006 0.0025 0.0271 -0.0583 -0.0067 0.0000 -0.0086 25 FE1 3d2+ -0.0141 -0.0039 0.0241 0.0062 -0.0138 -0.0894 0.3408 -0.0200 0.0001 0.0590 26 FE1 4f0 0.1159 0.6915 0.0943 0.1479 0.0241 0.0028 0.0092 0.0000 0.0018 0.0000 27 FE1 4f1+ 0.8575 -0.0617 0.4809 -0.0014 0.0056 0.0271 0.0033 -0.0018 0.0000 -0.0002 28 FE1 4f2+ 0.4840 0.1165 -0.8589 0.0027 -0.0071 -0.0195 -0.0293 0.0014 0.0000 0.0002 29 FE1 4f3+ -0.1251 0.6699 0.0886 0.0751 -0.0544 -0.0031 -0.0023 0.0000 0.0002 0.0000 30 FE2 1s 0.0031 0.0333 0.0044 0.0095 0.0168 0.0014 0.0011 0.0000 -0.0031 0.0000 31 FE2 1s 0.0156 0.1710 0.0224 0.0606 0.0881 0.0071 0.0059 0.0000 0.0269 0.0000 32 FE2 1s -0.0211 -0.2514 -0.0330 -0.1308 -0.1343 -0.0099 -0.0086 -0.0001 -0.0526 0.0000 33 FE2 1s 0.0479 0.3525 0.0448 0.4669 0.4262 0.0287 0.0250 0.0001 0.0956 0.0016 34 FE2 1s 0.0386 0.1693 0.0364 -0.5470 -1.2190 -0.0905 -0.0824 0.0008 0.6487 0.0069 35 FE2 1s 0.0058 0.0047 0.0016 -0.0094 -0.0377 -0.0035 -0.0028 0.0001 0.0545 0.0010 36 FE2 2px -0.0012 0.0004 -0.0027 0.0000 0.0000 0.0021 -0.0021 1.2426 -0.0015 -0.0515 37 FE2 2px -0.0116 0.0037 -0.0263 -0.0002 -0.0002 0.0215 -0.0204 0.7958 -0.0010 -0.0351 38 FE2 2px 0.0165 -0.0054 0.0378 0.0004 -0.0004 -0.0274 0.0368 -0.4206 0.0005 0.0249 39 FE2 2px 0.0192 0.0019 0.0060 -0.0050 0.0228 -0.0977 -0.2817 0.2312 -0.0003 -0.1388 40 FE2 2px -0.0077 -0.0006 0.0119 -0.0010 0.0157 -0.2155 -0.0704 0.0594 -0.0001 -0.0401 41 FE2 2pz 0.0001 0.0001 0.0000 0.0100 0.0037 0.0001 0.0001 0.0015 1.2413 -0.0014 42 FE2 2pz 0.0009 0.0006 -0.0001 0.0966 0.0360 0.0009 0.0011 0.0009 0.7978 -0.0009 43 FE2 2pz -0.0027 -0.0229 -0.0028 -0.1849 -0.0710 -0.0019 -0.0024 -0.0005 -0.4301 0.0005 44 FE2 2pz 0.0375 0.1927 0.0223 0.7518 0.5535 0.0220 0.0286 0.0005 0.3820 0.0023 45 FE2 2pz 0.0137 0.0470 0.0094 -0.1448 -0.2578 -0.0177 -0.0175 0.0002 0.1796 0.0026 46 FE2 3d0 -0.0025 -0.0144 -0.0018 -0.0165 -0.0156 -0.0005 -0.0009 0.0000 -0.0041 0.0000 47 FE2 3d0 0.0097 0.0322 0.0038 0.0561 0.0861 0.0030 0.0051 0.0000 0.0180 0.0003 48 FE2 3d0 0.0065 0.0984 0.0092 0.2435 0.3657 0.0323 0.0224 0.0003 0.1196 -0.0001 49 FE2 3d1+ 0.0001 0.0009 -0.0069 -0.0001 -0.0002 -0.0068 0.0074 0.0013 0.0000 0.0032 50 FE2 3d1+ 0.0145 -0.0075 0.0558 0.0009 0.0004 0.0698 -0.0543 -0.0142 0.0000 -0.0233 51 FE2 3d1+ 0.0027 0.0028 -0.0045 0.0010 0.0336 -0.5295 -0.0803 0.0882 0.0000 -0.0622 52 FE2 3d2+ -0.0011 0.0004 -0.0037 -0.0004 -0.0003 -0.0033 0.0071 0.0010 0.0000 0.0003 53 FE2 3d2+ 0.0099 -0.0040 0.0319 0.0020 0.0011 0.0412 -0.0475 -0.0092 0.0000 -0.0059 54 FE2 3d2+ 0.0017 0.0017 -0.0223 -0.0093 -0.0004 -0.2640 0.2224 0.0574 -0.0002 -0.0247 55 FE2 4f0 0.0035 -0.0929 -0.0137 -0.0297 0.0525 0.0098 0.0012 0.0000 0.0010 0.0000 56 FE2 4f1+ 0.0208 -0.0092 0.0642 0.0038 0.0033 -0.0132 -0.0096 -0.0004 0.0000 -0.0017 57 FE2 4f2+ 0.0227 -0.0112 0.0729 0.0058 0.0036 -0.0222 -0.0001 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0026 0.0875 0.0119 0.0527 -0.0009 -0.0001 0.0000 0.0000 0.0006 0.0000 59 H1 1s -0.0056 -0.0050 -0.0086 -0.0047 0.0012 -0.0258 0.0406 0.0152 0.0035 0.0138 60 H1 1s -0.0388 -0.0699 -0.0629 -0.1472 0.0649 -0.0075 0.0224 0.0331 -0.0111 0.0305 61 H23 1s 0.0072 -0.0124 0.0063 -0.0083 0.0057 0.0252 -0.0396 -0.0152 0.0070 -0.0140 62 H23 1s 0.0325 -0.1604 0.0280 -0.2963 0.1349 0.0209 -0.0065 -0.0332 -0.0221 -0.0300 63 O1 1s -0.0115 -0.1602 -0.2044 -0.0802 0.0306 0.0435 -0.0668 0.0013 -0.0003 0.0011 64 O1 1s -0.0133 -0.3305 -0.3760 -0.1916 0.0796 0.1386 -0.2120 -0.0420 -0.0259 -0.0382 65 O1 2px -0.0166 -0.0396 -0.0585 -0.0346 0.0133 -0.0120 0.0202 0.0180 0.0053 0.0164 66 O1 2px 0.0530 0.2134 0.2307 0.2002 -0.0809 0.0615 -0.1074 -0.0582 0.0054 -0.0534 67 O1 2px 0.0231 0.0730 -0.0090 0.1480 -0.0620 0.1252 -0.2092 -0.0464 0.0201 -0.0429 68 O1 2pz -0.0114 0.0161 0.0260 0.0012 -0.0023 0.0107 0.0067 0.0009 0.0043 -0.0009 69 O1 2pz 0.0288 -0.0411 -0.1031 0.0296 0.0766 -0.0569 -0.0330 0.0259 0.0051 -0.0279 70 O1 2pz -0.0046 0.0536 0.0084 -0.1912 -0.4276 -0.0881 -0.0666 0.0879 0.0315 -0.0944 71 O1 3d0 0.0021 0.0120 -0.0146 0.0180 -0.0086 -0.0098 0.0132 0.0027 0.0048 0.0024 72 O1 3d1+ -0.0050 0.0121 0.0402 -0.0093 -0.0209 -0.0006 -0.0012 0.0026 0.0006 -0.0028 73 O1 3d2+ -0.0026 -0.0263 -0.0341 -0.0147 0.0051 -0.0054 0.0088 0.0048 0.0015 0.0043 74 O23 1s 0.0167 -0.3931 0.1292 -0.1575 0.0593 -0.0357 0.0691 -0.0013 -0.0005 -0.0011 75 O23 1s 0.0252 -0.7934 0.2228 -0.3771 0.1464 -0.1204 0.2203 0.0419 -0.0520 0.0394 76 O23 2px 0.0052 0.0501 -0.0209 0.0346 -0.0145 0.0044 -0.0107 0.0092 -0.0054 0.0085 77 O23 2px -0.0045 -0.2474 0.0323 -0.1997 0.0865 0.0065 0.0082 -0.0362 -0.0053 -0.0331 78 O23 2px 0.0066 -0.0612 -0.0863 -0.1526 0.0691 -0.0774 0.1341 -0.0560 -0.0200 -0.0510 79 O23 2py -0.0232 0.0864 -0.0331 0.0590 -0.0261 -0.0196 0.0262 0.0154 -0.0093 0.0142 80 O23 2py 0.0685 -0.4394 0.1320 -0.3422 0.1531 0.0855 -0.1085 -0.0463 -0.0091 -0.0422 81 O23 2py 0.0128 -0.1223 0.0016 -0.2601 0.1281 0.2016 -0.2976 -0.0215 -0.0347 -0.0190 82 O23 2pz 0.0090 0.0418 -0.0184 0.0021 -0.0024 -0.0104 -0.0066 -0.0009 0.0086 0.0011 83 O23 2pz -0.0104 -0.1211 0.0803 0.0615 0.1394 0.0663 0.0441 -0.0260 0.0102 0.0282 84 O23 2pz 0.0026 0.1065 0.0261 -0.3652 -0.8706 -0.0037 -0.0193 -0.0878 0.0635 0.0960 85 O23 3d2- -0.0033 -0.0541 0.0065 -0.0255 0.0104 0.0044 -0.0045 -0.0064 0.0026 -0.0059 86 O23 3d1- 0.0061 -0.0342 0.0311 0.0146 0.0370 -0.0019 -0.0013 -0.0012 -0.0010 0.0012 87 O23 3d0 -0.0018 0.0179 0.0189 0.0357 -0.0155 0.0079 -0.0149 -0.0026 0.0095 -0.0026 88 O23 3d1+ -0.0055 -0.0188 0.0122 0.0092 0.0207 0.0083 0.0061 0.0073 -0.0006 -0.0079 89 O23 3d2+ -0.0109 0.0350 -0.0320 0.0144 -0.0060 -0.0059 0.0080 -0.0016 -0.0015 -0.0015 90 N12 1s 0.0155 -0.0966 -0.0235 0.3953 -1.1842 0.1260 0.7689 -0.0025 -0.0014 -0.0035 91 N12 2px 0.0025 -0.0049 -0.0086 0.0245 -0.0584 -0.0013 0.0240 0.0021 0.0008 0.0028 92 N12 2px 0.0006 0.0212 -0.0178 -0.0409 0.0236 0.0857 0.0396 -0.0124 0.0104 -0.0246 93 N12 2py -0.0013 -0.0098 -0.0077 0.0425 -0.1033 0.0158 0.0650 -0.0008 0.0014 0.0058 94 N12 2py -0.0029 0.0323 0.0237 -0.0691 0.0584 -0.0587 0.0047 0.0041 0.0181 0.0171 95 N12 2pz 0.0027 0.0013 -0.0053 0.0310 -0.0810 0.0138 0.0457 0.0005 0.0016 0.0045 96 N12 2pz -0.0023 0.0076 0.0300 -0.0091 0.0280 0.0268 0.0395 -0.0110 -0.0036 0.0169 97 N3 1s -0.0016 -0.0424 0.0281 0.1813 -0.4974 -0.2198 -0.8813 0.0025 -0.0007 0.0032 98 N3 2px -0.0020 0.0040 -0.0093 -0.0134 0.0244 0.0112 0.0360 0.0004 -0.0008 0.0062 99 N3 2px 0.0016 -0.0200 0.0053 0.0416 -0.0320 -0.0107 0.0179 -0.0027 -0.0104 0.0021 100 N3 2pz -0.0017 -0.0025 0.0080 0.0223 -0.0559 -0.0295 -0.0904 -0.0005 0.0008 -0.0044 101 N3 2pz 0.0029 0.0112 -0.0309 -0.0032 0.0185 -0.0243 -0.0349 0.0110 -0.0018 -0.0165 102 N45 1s -0.0012 -0.1719 -0.0097 1.1015 0.4374 -0.8336 0.2086 -0.0035 0.0187 -0.0022 103 N45 2px -0.0005 -0.0122 -0.0002 0.0589 0.0175 -0.0263 0.0105 0.0029 -0.0058 0.0019 104 N45 2px -0.0044 0.0276 -0.0082 -0.0547 0.0212 -0.0686 -0.0553 -0.0258 -0.0082 -0.0105 105 N45 2py -0.0011 -0.0205 -0.0046 0.1031 0.0327 -0.0755 0.0131 0.0056 -0.0100 -0.0012 106 N45 2py 0.0035 0.0450 -0.0019 -0.1051 0.0168 0.0390 0.0542 0.0173 -0.0144 0.0023 107 N45 2pz -0.0001 0.0115 0.0027 -0.0764 -0.0276 0.0528 -0.0064 -0.0045 0.0062 -0.0001 108 N45 2pz -0.0018 0.0028 0.0019 0.0213 0.0092 0.0489 0.0052 -0.0157 0.0178 0.0120 109 N6 1s -0.0187 -0.0829 -0.0276 0.5601 0.1701 0.8489 -0.1909 0.0035 0.0094 0.0022 110 N6 2px 0.0018 0.0121 0.0008 -0.0594 -0.0137 -0.0781 0.0155 0.0063 0.0058 -0.0001 111 N6 2px -0.0012 -0.0236 -0.0149 0.0533 -0.0141 -0.0168 0.0145 0.0020 0.0082 -0.0027 112 N6 2pz 0.0019 0.0060 -0.0002 -0.0393 -0.0102 -0.0540 0.0056 0.0045 0.0031 0.0002 113 N6 2pz -0.0015 0.0023 -0.0022 0.0127 0.0090 -0.0428 -0.0048 0.0158 0.0089 -0.0123 Orbital 111 112 113 Energy 40.5004 56.1631 56.5429 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3070 -1.6704 2 FE1 1s -0.0269 0.2823 -1.6327 3 FE1 1s 0.0516 -0.1440 0.9753 4 FE1 1s -0.0782 0.0144 -0.8206 5 FE1 1s -0.5742 0.1754 0.4968 6 FE1 1s -0.0443 -0.0081 -0.0191 7 FE1 2px -0.0169 0.0000 0.0000 8 FE1 2px -0.0108 0.0000 0.0000 9 FE1 2px 0.0057 0.0000 0.0000 10 FE1 2px -0.0032 0.0000 0.0000 11 FE1 2px -0.0008 0.0000 -0.0001 12 FE1 2pz 1.2412 -0.0037 0.0112 13 FE1 2pz 0.7974 -0.0058 0.0202 14 FE1 2pz -0.4293 0.0079 -0.0454 15 FE1 2pz 0.3532 0.1204 0.3974 16 FE1 2pz 0.1521 -0.0287 -0.0446 17 FE1 3d0 0.0041 0.0041 0.0088 18 FE1 3d0 -0.0150 -0.0356 -0.0426 19 FE1 3d0 -0.1158 -0.0563 -0.2251 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0012 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0001 0.0000 0.0000 25 FE1 3d2+ -0.0008 0.0000 0.0000 26 FE1 4f0 0.0010 0.0036 -0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0028 30 FE2 1s 0.0011 1.6690 0.3164 31 FE2 1s -0.0019 1.6262 0.3259 32 FE2 1s -0.0028 -0.9635 -0.2177 33 FE2 1s 0.1205 0.7733 0.2826 34 FE2 1s 0.4747 -0.4021 -0.3419 35 FE2 1s 0.0685 0.0149 0.0144 36 FE2 2px 0.0006 0.0000 0.0000 37 FE2 2px 0.0004 0.0000 0.0000 38 FE2 2px -0.0003 0.0000 0.0000 39 FE2 2px 0.0018 0.0000 0.0000 40 FE2 2px 0.0006 0.0000 0.0000 41 FE2 2pz -0.0858 0.0120 0.0007 42 FE2 2pz -0.0581 0.0211 0.0019 43 FE2 2pz 0.0327 -0.0454 -0.0090 44 FE2 2pz 0.1729 0.3286 0.2552 45 FE2 2pz 0.1817 -0.0315 -0.0428 46 FE2 3d0 0.0001 -0.0067 -0.0069 47 FE2 3d0 0.0207 0.0270 0.0484 48 FE2 3d0 0.0173 0.1907 0.1337 49 FE2 3d1+ 0.0000 0.0000 0.0000 50 FE2 3d1+ 0.0003 0.0000 0.0000 51 FE2 3d1+ 0.0009 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0014 0.0032 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0029 0.0001 59 H1 1s -0.0041 -0.0017 0.0012 60 H1 1s 0.0122 -0.0612 0.0417 61 H23 1s -0.0077 -0.0034 0.0023 62 H23 1s 0.0256 -0.1224 0.0836 63 O1 1s 0.0002 -0.0339 0.0232 64 O1 1s 0.0301 -0.1015 0.0693 65 O1 2px -0.0063 -0.0086 0.0059 66 O1 2px -0.0053 0.0900 -0.0615 67 O1 2px -0.0224 0.0929 -0.0633 68 O1 2pz 0.0038 -0.0035 -0.0051 69 O1 2pz 0.0048 0.0449 0.0652 70 O1 2pz 0.0286 -0.1016 -0.1476 71 O1 3d0 -0.0055 0.0020 -0.0014 72 O1 3d1+ 0.0005 -0.0097 -0.0141 73 O1 3d2+ -0.0018 -0.0055 0.0038 74 O23 1s 0.0005 -0.0679 0.0463 75 O23 1s 0.0586 -0.2030 0.1387 76 O23 2px 0.0060 0.0086 -0.0059 77 O23 2px 0.0065 -0.0900 0.0615 78 O23 2px 0.0236 -0.0929 0.0635 79 O23 2py 0.0104 0.0149 -0.0102 80 O23 2py 0.0111 -0.1559 0.1064 81 O23 2py 0.0400 -0.1609 0.1098 82 O23 2pz 0.0075 -0.0070 -0.0102 83 O23 2pz 0.0085 0.0897 0.1304 84 O23 2pz 0.0535 -0.2035 -0.2954 85 O23 3d2- -0.0029 -0.0096 0.0065 86 O23 3d1- -0.0009 0.0168 0.0244 87 O23 3d0 -0.0108 0.0040 -0.0027 88 O23 3d1+ -0.0004 0.0097 0.0141 89 O23 3d2+ 0.0017 0.0055 -0.0038 90 N12 1s -0.0186 -0.0045 -0.0027 91 N12 2px 0.0057 0.0011 -0.0005 92 N12 2px 0.0072 0.0033 -0.0402 93 N12 2py 0.0098 0.0020 -0.0009 94 N12 2py 0.0116 0.0056 -0.0696 95 N12 2pz 0.0060 0.0021 -0.0026 96 N12 2pz 0.0183 -0.0083 -0.0297 97 N3 1s -0.0093 -0.0022 -0.0014 98 N3 2px -0.0058 -0.0011 0.0005 99 N3 2px -0.0069 -0.0033 0.0402 100 N3 2pz 0.0030 0.0011 -0.0013 101 N3 2pz 0.0095 -0.0042 -0.0149 102 N45 1s -0.0011 0.0009 0.0051 103 N45 2px -0.0001 0.0009 -0.0009 104 N45 2px -0.0092 0.0389 0.0115 105 N45 2py 0.0000 0.0015 -0.0015 106 N45 2py -0.0162 0.0674 0.0200 107 N45 2pz 0.0007 -0.0032 0.0010 108 N45 2pz -0.0063 -0.0248 -0.0183 109 N6 1s -0.0006 0.0005 0.0026 110 N6 2px 0.0000 -0.0009 0.0009 111 N6 2px 0.0094 -0.0388 -0.0115 112 N6 2pz 0.0004 -0.0016 0.0005 113 N6 2pz -0.0029 -0.0124 -0.0092 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2612 -2.9773 -1.5358 -0.9139 -0.8374 -0.7866 -0.7711 -0.7367 -0.7158 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0034 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 0.0096 -0.0018 0.0056 -0.0002 0.0003 2 FE1 2py -0.0007 0.7332 -0.0310 0.0392 -0.0110 0.0680 -0.0127 0.0398 -0.0013 0.0019 3 FE1 2py 0.0000 0.3968 -0.0109 0.0168 -0.0103 0.0320 -0.0141 0.0478 -0.0015 -0.0053 4 FE1 2py -0.0043 0.0064 0.0156 -0.0050 0.0450 -0.0867 -0.0355 -0.0084 0.0033 0.0111 5 FE1 2py 0.0000 0.0004 -0.0018 -0.0109 -0.0363 -0.0581 0.1201 -0.2319 0.0064 0.0264 6 FE1 3d2- 0.0000 0.0004 -0.0085 0.0136 0.0061 0.0259 0.0528 -0.0182 -0.0015 -0.5965 7 FE1 3d2- -0.0001 0.0006 -0.0061 0.0025 0.0044 0.0098 0.0482 -0.0295 -0.0006 -0.1808 8 FE1 3d2- 0.0036 -0.0006 -0.0056 0.0304 0.0719 0.0080 -0.0222 -0.0805 0.0037 0.0451 9 FE1 3d1- -0.0001 0.0000 -0.0129 0.0400 -0.0052 0.0308 0.0238 -0.0488 0.0011 -0.1991 10 FE1 3d1- 0.0011 0.0010 -0.0105 0.0181 -0.0050 0.0146 0.0265 -0.0662 0.0016 -0.0588 11 FE1 3d1- -0.0006 0.0001 0.0043 -0.0105 -0.0493 -0.0043 0.1414 -0.2027 0.0022 0.0296 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 -0.0004 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0008 -0.0003 -0.0010 -0.0016 -0.0012 0.0001 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 15 FE2 2py -0.1127 -0.0001 -0.0048 0.0069 -0.0095 -0.0081 -0.0017 0.0004 0.0002 0.0009 16 FE2 2py -0.7495 -0.0010 -0.0339 0.0497 -0.0684 -0.0587 -0.0123 0.0032 0.0014 0.0069 17 FE2 2py -0.3820 -0.0006 -0.0083 0.0115 -0.0471 -0.0179 0.0042 0.0094 0.0007 -0.0060 18 FE2 2py 0.0044 0.0001 0.0327 -0.0683 0.0564 0.1130 0.0752 -0.0544 -0.0120 0.0038 19 FE2 2py 0.0006 0.0000 -0.0010 0.0120 0.2613 0.0445 -0.1144 0.0013 0.0008 0.0329 20 FE2 3d2- -0.0012 0.0000 -0.0141 0.0407 0.0645 -0.0800 0.0117 0.0336 -0.0022 -0.5867 21 FE2 3d2- 0.0000 -0.0002 -0.0110 0.0232 0.0629 -0.0463 0.0011 0.0252 -0.0010 -0.1261 22 FE2 3d2- -0.0045 -0.0008 -0.0015 0.0201 0.0780 -0.0367 0.0393 -0.0868 -0.0028 0.0487 23 FE2 3d1- 0.0031 0.0000 0.0217 -0.0930 -0.0684 0.0462 0.0598 0.0119 -0.0034 0.2718 24 FE2 3d1- 0.0017 0.0005 0.0168 -0.0539 -0.0805 0.0189 0.0506 0.0095 -0.0021 0.0521 25 FE2 3d1- 0.0005 -0.0004 0.0070 -0.0479 -0.1810 0.0049 0.1514 -0.0515 -0.0125 -0.0366 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0002 0.0001 0.0020 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0013 -0.0008 -0.0019 0.0016 0.0012 -0.0001 0.0010 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0017 0.0005 -0.0007 -0.0004 0.0001 0.0000 -0.0004 29 H23 1s -0.0006 0.0001 -0.1613 -0.3177 0.0259 -0.0116 -0.0668 -0.0407 0.0028 -0.0383 30 H23 1s -0.0034 0.0008 -0.0177 -0.1331 -0.1339 0.0113 -0.0481 0.1166 -0.0077 -0.0786 31 O1 2py -0.0006 0.0006 0.0039 -0.0664 0.1331 -0.1111 0.3897 0.2249 0.3347 0.0449 32 O1 2py -0.0010 0.0012 0.0009 -0.0503 0.0978 -0.0928 0.3205 0.1998 0.2844 0.0409 33 O1 2py -0.0007 -0.0003 0.0007 -0.0157 -0.1133 -0.0049 0.0535 0.1747 0.0771 -0.0410 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0015 -0.0001 -0.0001 0.0015 0.0012 0.0034 0.0009 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0010 0.0003 -0.0015 -0.0019 -0.0018 -0.0006 36 O23 1s -0.0039 0.0055 0.6237 -0.0916 -0.0240 -0.0178 -0.0531 0.0055 0.0037 -0.0836 37 O23 1s 0.0095 -0.0068 -0.7404 0.1441 -0.0618 0.0395 0.1270 0.1308 -0.0155 0.1334 38 O23 2px 0.0030 -0.0029 0.0208 0.3971 -0.1310 0.1162 -0.2295 -0.1244 0.6341 0.0111 39 O23 2px 0.0009 -0.0026 0.0027 0.3269 -0.1245 0.1015 -0.1847 -0.0900 0.5308 0.0189 40 O23 2px 0.0001 -0.0002 0.0102 0.0646 -0.0169 0.0131 -0.0412 -0.0534 0.1414 0.0299 41 O23 2py 0.0038 -0.0040 0.0448 0.5598 0.0335 -0.0311 0.3036 0.1464 -0.3738 0.1101 42 O23 2py 0.0004 -0.0020 0.0100 0.4689 -0.0311 -0.0200 0.2520 0.1681 -0.3186 0.1159 43 O23 2py -0.0047 -0.0010 0.0210 0.0846 -0.2267 0.0149 0.0220 0.2416 -0.0951 -0.0313 44 O23 2pz -0.0045 -0.0048 0.0076 -0.0637 -0.0184 0.7530 0.2568 -0.0667 -0.0106 -0.0343 45 O23 2pz -0.0063 -0.0047 0.0090 -0.0416 0.0247 0.6278 0.1687 -0.0189 -0.0062 -0.0221 46 O23 2pz -0.0079 0.0012 0.0024 -0.0196 -0.2003 0.0372 0.2661 -0.1892 -0.0009 0.0001 47 O23 3d2- 0.0009 -0.0011 -0.0217 -0.0160 0.0005 -0.0009 -0.0015 -0.0004 -0.0041 -0.0025 48 O23 3d1- -0.0015 -0.0017 0.0015 -0.0036 0.0046 0.0016 -0.0051 0.0023 0.0023 -0.0008 49 O23 3d0 0.0007 -0.0008 0.0073 0.0165 -0.0023 -0.0051 0.0029 0.0046 -0.0005 0.0013 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0024 0.0039 0.0014 -0.0008 0.0033 -0.0038 0.0003 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0116 -0.0005 0.0004 0.0022 0.0011 -0.0058 0.0025 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0053 -0.0244 0.0548 -0.1264 0.0033 0.0092 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0165 0.0645 -0.1357 0.3179 -0.0063 -0.0330 54 N12 2px -0.0014 -0.0011 0.0031 -0.0121 -0.0282 0.0590 -0.1285 0.3204 -0.0123 -0.0534 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0282 0.1044 -0.2351 0.5419 -0.0154 -0.0516 56 N12 2py -0.0005 -0.0037 -0.0038 -0.0038 -0.0337 0.1402 -0.2953 0.6791 -0.0161 -0.1017 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0056 -0.0253 0.0924 -0.1981 0.4495 -0.0116 -0.0415 58 N12 2pz 0.0000 -0.0023 -0.0021 0.0006 -0.0076 0.0894 -0.2470 0.5327 -0.0130 -0.0778 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0034 0.0000 -0.0037 0.0013 0.0027 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0096 0.0205 -0.0355 0.0626 -0.0031 -0.0049 61 N45 1s -0.0020 0.0000 -0.0008 0.0156 0.1303 0.0123 -0.0411 -0.0124 0.0018 0.0148 62 N45 2px 0.0012 0.0000 0.0005 -0.0369 -0.3264 -0.0366 0.0994 0.0337 -0.0014 -0.0451 63 N45 2px 0.0034 0.0004 0.0012 -0.0351 -0.3259 -0.0192 0.0784 0.0491 -0.0003 -0.0593 64 N45 2py 0.0019 0.0000 0.0016 -0.0645 -0.5597 -0.0534 0.1708 0.0550 -0.0090 -0.0754 65 N45 2py 0.0053 -0.0002 -0.0044 -0.0699 -0.7167 -0.0806 0.2148 0.0693 -0.0116 -0.1171 66 N45 2pz -0.0019 0.0000 -0.0006 0.0504 0.4596 0.0474 -0.1327 -0.0431 0.0055 0.0609 67 N45 2pz -0.0010 0.0002 -0.0044 0.0643 0.4928 0.0421 -0.2027 -0.0336 0.0132 0.0867 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 0.0050 -0.0009 -0.0015 0.0017 0.0015 69 N6 2py -0.0008 -0.0005 -0.0032 -0.0030 -0.0654 -0.0232 0.0363 -0.0077 -0.0012 -0.0064 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1612 -0.1331 -0.0814 -0.0546 -0.0262 -0.0184 -0.0170 Occ. No. 1.0072 0.9928 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0003 0.0011 -0.0010 -0.0020 0.0018 -0.0025 -0.0002 0.0014 0.0005 0.0008 2 FE1 2py 0.0019 0.0082 -0.0071 -0.0144 0.0126 -0.0177 -0.0016 0.0099 0.0034 0.0057 3 FE1 2py -0.0033 -0.0027 0.0020 0.0075 0.0009 -0.0150 0.0036 0.0132 0.0031 -0.0021 4 FE1 2py -0.0246 -0.0017 0.0423 -0.2761 0.0472 0.5120 0.1517 -0.2682 -0.0025 0.1344 5 FE1 2py 0.0241 0.0268 -0.0385 0.2865 -2.2797 -0.3527 -1.1334 -0.3482 0.0823 0.4549 6 FE1 3d2- 0.1843 0.1833 0.5968 0.0137 0.0015 0.0167 0.0161 0.0089 -0.0248 -0.0457 7 FE1 3d2- 0.0638 0.0594 0.1755 0.0144 -0.0108 -0.0233 -0.0136 -0.0093 -0.0173 -0.0289 8 FE1 3d2- 0.0074 0.0391 -0.0007 -0.0874 0.2679 0.4813 0.3236 0.4529 0.0679 0.0036 9 FE1 3d1- -0.5924 -0.5932 0.1983 0.0050 0.0223 0.0226 0.0264 0.0002 0.0216 0.0420 10 FE1 3d1- -0.1895 -0.1877 0.0546 0.0168 -0.0003 -0.0106 0.0016 -0.0001 0.0167 0.0294 11 FE1 3d1- 0.0626 0.0294 -0.0905 0.0482 0.3224 -0.2284 0.0468 -0.0843 -0.0743 -0.1184 12 FE1 4f3- 0.0001 0.0001 -0.0001 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0001 0.0005 13 FE1 4f2- -0.0001 0.0000 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0007 0.0015 14 FE1 4f1- 0.0002 0.0001 -0.0002 0.0000 0.0000 0.0003 0.0002 0.0008 -0.0002 -0.0003 15 FE2 2py -0.0008 0.0015 0.0017 -0.0035 -0.0005 -0.0021 -0.0017 0.0036 0.0024 0.0032 16 FE2 2py -0.0056 0.0108 0.0122 -0.0256 -0.0038 -0.0154 -0.0125 0.0264 0.0174 0.0235 17 FE2 2py 0.0037 -0.0034 -0.0033 0.0078 -0.0100 -0.0036 -0.0032 -0.0008 0.0115 0.0171 18 FE2 2py 0.0282 -0.0097 -0.0531 -0.2555 0.2269 0.3912 0.3070 0.0222 -0.1813 -0.3233 19 FE2 2py -0.0247 0.0196 0.0459 1.5469 1.4982 -1.0219 0.0489 1.6678 0.0118 -0.3907 20 FE2 3d2- -0.2685 0.2653 -0.5847 0.0070 -0.0011 0.0456 -0.0313 -0.0224 0.0039 0.0069 21 FE2 3d2- -0.0692 0.0637 -0.1200 0.0110 0.0172 -0.0103 -0.0041 -0.0038 0.0000 -0.0108 22 FE2 3d2- 0.0108 0.0227 0.0082 -0.0907 -0.3004 0.2331 0.0248 0.1402 0.0159 0.2231 23 FE2 3d1- -0.5885 0.5832 0.2694 0.0205 0.0243 -0.0074 -0.0330 -0.0216 -0.0068 -0.0082 24 FE2 3d1- -0.1286 0.1253 0.0482 -0.0242 0.0079 0.0446 -0.0071 -0.0153 0.0016 0.0009 25 FE2 3d1- 0.0675 -0.0387 -0.0946 0.2563 0.1616 -0.1679 0.0513 0.2891 -0.0514 -0.0063 26 FE2 4f3- 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0005 -0.0002 0.0018 -0.0008 27 FE2 4f2- 0.0003 -0.0002 0.0008 0.0004 0.0006 0.0010 -0.0010 -0.0023 -0.0010 -0.0008 28 FE2 4f1- 0.0006 -0.0004 0.0000 0.0000 0.0001 0.0009 -0.0005 0.0016 0.0007 0.0007 29 H23 1s -0.0008 -0.0426 -0.0073 0.0002 0.0089 -0.0585 -0.0727 -0.0232 -0.0250 -0.0387 30 H23 1s -0.0019 -0.0685 -0.0089 -0.2543 0.0219 0.7123 0.5327 -0.2586 0.0476 0.0975 31 O1 2py 0.0112 -0.0655 0.0033 -0.0488 0.0289 0.0705 -0.0310 0.0830 -0.0490 -0.0003 32 O1 2py 0.0074 -0.0664 0.0026 -0.0075 0.0242 0.0972 -0.0319 0.1546 -0.0892 -0.0004 33 O1 2py -0.0054 -0.0442 -0.0048 -0.3160 0.1388 -0.2481 0.1275 -1.0531 0.3490 -0.1283 34 O1 3d2- -0.0006 -0.0010 -0.0002 -0.0014 0.0005 -0.0029 -0.0018 -0.0013 0.0024 0.0003 35 O1 3d1- 0.0007 0.0007 0.0006 -0.0002 -0.0015 0.0012 -0.0040 -0.0006 0.0005 0.0060 36 O23 1s -0.0043 -0.0616 -0.0039 -0.0532 0.0273 -0.0832 -0.0763 0.0302 -0.0028 -0.0042 37 O23 1s 0.0189 0.0841 -0.0102 0.3588 -0.1412 0.0152 0.0761 -0.0360 -0.0288 -0.0122 38 O23 2px -0.0138 0.1034 0.0070 0.0081 -0.0013 -0.1377 -0.0490 -0.0797 -0.0896 0.0047 39 O23 2px -0.0050 0.1081 0.0014 -0.0778 0.0225 -0.1160 -0.0557 -0.1519 -0.1806 0.0172 40 O23 2px 0.0127 0.0348 -0.0008 -0.2967 -0.0246 1.6661 1.1058 0.3592 0.7183 0.1096 41 O23 2py -0.0001 0.0468 0.0199 -0.0953 0.0590 -0.1080 -0.1632 -0.0202 -0.0124 -0.1027 42 O23 2py 0.0071 0.0530 0.0094 -0.1736 0.0893 -0.0424 -0.2036 -0.0723 -0.0235 -0.1804 43 O23 2py 0.0105 -0.0284 -0.0147 -1.0466 0.2409 2.5969 2.3949 -0.8945 0.0413 0.7639 44 O23 2pz 0.0562 0.0000 -0.1797 -0.0653 -0.0878 -0.0183 -0.0152 0.1066 0.0128 -0.0205 45 O23 2pz 0.0516 0.0072 -0.1685 -0.0881 -0.1033 -0.0034 -0.0284 0.1401 0.0283 -0.0294 46 O23 2pz 0.0737 0.0072 -0.1200 -0.0191 -1.0338 -0.0640 -0.4439 -1.0938 0.0685 0.8630 47 O23 3d2- -0.0004 -0.0039 -0.0006 0.0039 -0.0021 0.0021 0.0031 -0.0041 -0.0013 0.0015 48 O23 3d1- -0.0032 -0.0004 0.0049 -0.0004 -0.0029 0.0009 -0.0002 0.0021 0.0028 -0.0015 49 O23 3d0 0.0004 0.0034 0.0021 -0.0069 0.0024 -0.0038 0.0008 0.0039 0.0027 0.0047 50 O23 3d1+ -0.0026 -0.0010 0.0019 0.0000 0.0001 -0.0012 0.0045 0.0021 -0.0061 -0.0025 51 O23 3d2+ -0.0005 0.0012 0.0001 -0.0038 0.0018 -0.0043 -0.0036 0.0023 -0.0021 0.0020 52 N12 1s 0.0088 0.0103 -0.0126 -0.0114 0.0135 -0.0066 0.0036 0.0000 0.0034 0.0094 53 N12 2px -0.0223 -0.0261 0.0396 -0.0026 0.0427 -0.0220 0.0216 -0.0695 0.0998 0.1617 54 N12 2px -0.0401 -0.0532 0.0482 0.0015 0.1327 -0.1731 -0.0100 -0.3112 0.2515 0.5119 55 N12 2py -0.0462 -0.0521 0.0644 0.0210 -0.0073 0.0378 0.0296 -0.0088 -0.0120 -0.0250 56 N12 2py -0.0884 -0.0957 0.1199 -0.0509 0.1999 0.1761 0.1369 -0.0982 -0.0117 -0.0551 57 N12 2pz -0.0408 -0.0451 0.0502 -0.0057 0.0240 0.0429 0.0215 0.0712 -0.0848 -0.1556 58 N12 2pz -0.0754 -0.0721 0.1072 -0.0825 0.1615 0.2151 0.1084 0.1936 -0.2291 -0.4650 59 N3 2py -0.0037 -0.0034 -0.0020 0.0114 -0.0358 0.0311 -0.0055 0.0360 -0.0542 -0.1242 60 N3 2py -0.0092 -0.0016 0.0177 -0.0276 0.0026 0.2219 0.0796 0.1746 -0.1665 -0.3468 61 N45 1s -0.0114 0.0123 0.0178 -0.0258 -0.0059 -0.0046 0.0041 0.0140 0.0074 0.0073 62 N45 2px 0.0291 -0.0321 -0.0499 -0.0470 -0.0479 -0.0803 0.1571 0.0003 0.2514 -0.1688 63 N45 2px 0.0321 -0.0432 -0.0546 -0.1634 -0.0862 -0.2672 0.5184 -0.0186 0.7632 -0.6185 64 N45 2py 0.0551 -0.0587 -0.0862 0.0398 -0.0013 0.0599 0.0708 -0.2504 -0.2262 -0.0019 65 N45 2py 0.0823 -0.0856 -0.1334 -0.1059 -0.0606 0.2040 0.3104 -0.8032 -0.7495 -0.0925 66 N45 2pz -0.0458 0.0481 0.0671 0.0051 -0.0115 -0.1281 0.2210 -0.1092 -0.0713 -0.1099 67 N45 2pz -0.0708 0.0653 0.1152 0.0274 0.0372 -0.2540 0.6532 -0.3364 -0.1874 -0.3598 68 N6 2py 0.0022 -0.0014 0.0004 0.0582 0.0436 0.1140 -0.1004 -0.1553 0.1145 -0.1163 69 N6 2py 0.0124 -0.0047 -0.0181 0.0831 0.0565 0.3971 -0.2848 -0.4625 0.3558 -0.3374 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0054 0.0266 0.0352 0.0712 0.0790 0.1092 0.1433 0.1926 0.2276 0.2482 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0034 0.0010 0.0014 -0.0042 -0.0014 -0.0021 0.0157 -0.0082 -0.0037 0.0018 2 FE1 2py 0.0248 0.0075 0.0099 -0.0302 -0.0104 -0.0155 0.1141 -0.0599 -0.0271 0.0129 3 FE1 2py -0.0139 -0.0002 0.0123 -0.0383 -0.0197 -0.0058 0.0927 -0.0477 -0.0486 0.0236 4 FE1 2py 0.2769 0.0042 -0.4148 0.8161 0.3585 0.2689 -1.4018 0.5181 0.7629 -0.5069 5 FE1 2py 1.6920 0.3762 -0.0997 0.3707 0.6516 -0.7917 0.5204 -0.2188 -0.5745 0.1526 6 FE1 3d2- -0.0133 -0.0106 -0.0321 0.0076 0.0012 -0.0007 0.0326 -0.0281 -0.0288 -0.0904 7 FE1 3d2- -0.0169 -0.0093 -0.0584 0.0087 0.0060 -0.0213 -0.0085 0.0259 -0.0599 -0.1259 8 FE1 3d2- 0.0647 0.0343 0.9675 -0.2924 -0.2652 0.3281 -0.4011 -0.1068 0.5758 2.7202 9 FE1 3d1- 0.0184 0.0073 0.0026 -0.0009 0.0034 -0.0127 0.0452 0.0010 -0.0245 0.0819 10 FE1 3d1- 0.0104 0.0077 0.0312 -0.0165 -0.0035 -0.0127 -0.0455 0.0368 0.0085 0.0977 11 FE1 3d1- -0.2965 -0.0777 -0.7078 0.1512 0.1506 -0.0728 0.0788 0.3734 -0.5838 -1.9086 12 FE1 4f3- 0.0006 -0.0016 -0.0004 0.0003 0.0016 0.0001 0.0006 0.0000 -0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0006 -0.0008 0.0004 -0.0002 0.0000 0.0012 -0.0008 -0.0023 0.0000 14 FE1 4f1- 0.0012 0.0000 -0.0010 -0.0002 -0.0002 0.0001 0.0011 0.0014 -0.0025 0.0006 15 FE2 2py 0.0044 0.0000 0.0056 0.0061 -0.0050 0.0172 0.0057 0.0010 -0.0006 -0.0069 16 FE2 2py 0.0323 0.0000 0.0415 0.0454 -0.0366 0.1269 0.0423 0.0073 -0.0041 -0.0511 17 FE2 2py 0.0271 -0.0015 0.0117 0.0266 -0.0300 0.0740 0.0320 0.0169 -0.0229 -0.0296 18 FE2 2py -0.6977 -0.0172 -0.1518 -0.8586 0.3690 -1.5741 -0.5067 -0.4103 0.5109 0.5598 19 FE2 2py -0.2116 -0.1082 1.4565 -0.1963 -0.3395 0.4179 -0.4512 0.6049 0.0105 0.1951 20 FE2 3d2- -0.0166 -0.0057 0.0192 -0.0096 -0.0333 0.0385 -0.0271 -0.0723 -0.0384 0.0027 21 FE2 3d2- -0.0325 -0.0100 0.0182 -0.0319 -0.0369 0.0057 -0.0522 -0.0409 -0.0510 0.0376 22 FE2 3d2- 0.7272 0.2116 -0.6139 0.6208 0.9909 -0.7581 1.1190 1.9033 0.8464 -0.9088 23 FE2 3d1- -0.0151 0.0001 -0.0139 -0.0131 0.0069 -0.0297 -0.0233 -0.0771 0.0053 0.0149 24 FE2 3d1- -0.0062 -0.0062 0.0299 -0.0046 -0.0437 0.0647 0.0046 -0.0605 -0.0255 -0.0137 25 FE2 3d1- 0.3174 0.1195 -0.2411 0.4943 0.7554 -0.4117 0.4789 1.4039 0.8857 -0.7167 26 FE2 4f3- 0.0004 0.0008 -0.0010 0.0005 0.0012 -0.0001 0.0001 0.0003 -0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 -0.0001 0.0003 0.0010 -0.0018 -0.0011 -0.0007 0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0002 0.0007 -0.0007 -0.0015 0.0013 0.0006 0.0018 -0.0023 0.0012 29 H23 1s 0.0081 0.0051 0.0467 0.0345 0.0296 0.0134 0.0040 -0.1615 0.2281 -0.0981 30 H23 1s -0.2060 0.0196 -0.0541 0.0987 0.1300 0.2351 0.0941 -2.1641 3.3514 -0.9739 31 O1 2py 0.0589 0.0547 0.0787 -0.0173 0.0463 0.0307 0.0005 -0.0968 -0.1022 -0.0913 32 O1 2py 0.0854 0.1156 0.1939 -0.0804 0.1204 0.0709 -0.0504 -0.2271 -0.2844 -0.2254 33 O1 2py -1.0274 -0.8631 -1.1617 0.2174 -1.7699 0.3032 0.1825 -0.8074 -0.2157 -0.7388 34 O1 3d2- 0.0000 -0.0033 -0.0013 0.0017 -0.0097 0.0054 0.0080 -0.0103 -0.0054 -0.0083 35 O1 3d1- -0.0024 -0.0038 0.0031 0.0013 -0.0012 0.0062 -0.0062 -0.0014 0.0003 0.0072 36 O23 1s 0.0611 0.0137 0.0522 0.0135 -0.0019 0.0385 0.0658 -0.0783 0.0297 -0.0429 37 O23 1s -0.1491 -0.0243 -0.2693 -0.0614 0.1657 -0.4791 -0.7364 0.6488 -0.3939 0.3044 38 O23 2px -0.0799 0.0920 -0.0390 -0.0514 0.1222 0.0314 -0.0294 -0.0045 0.2544 0.0512 39 O23 2px -0.1430 0.2311 -0.1380 -0.1256 0.4017 0.1007 -0.0531 -0.0582 0.7981 0.1254 40 O23 2px 0.7173 -0.9158 0.4223 1.3661 -1.0652 -1.4578 0.1486 0.0771 2.0813 0.3641 41 O23 2py 0.0493 -0.0360 0.1034 0.0705 0.0190 -0.0700 -0.0373 -0.1819 0.2742 -0.0809 42 O23 2py 0.0857 -0.0814 0.1840 0.2154 0.0640 -0.2008 -0.1683 -0.5084 0.8965 -0.2187 43 O23 2py -1.6143 0.3263 -1.7831 -1.0112 0.2933 1.4457 0.4626 -1.8032 2.5683 -0.9779 44 O23 2pz -0.1157 -0.0265 0.1257 -0.0475 -0.0733 0.0860 -0.0210 0.1547 0.0654 -0.1408 45 O23 2pz -0.1615 -0.0451 0.3053 -0.1713 -0.2214 0.1793 -0.0578 0.3608 0.1622 -0.3354 46 O23 2pz 2.2182 0.3619 -3.1451 3.5691 2.2711 0.0701 0.6877 0.5909 -0.4057 -2.1782 47 O23 3d2- -0.0045 0.0024 -0.0022 -0.0017 0.0037 0.0077 0.0026 -0.0122 0.0196 -0.0064 48 O23 3d1- -0.0060 0.0029 0.0050 -0.0110 -0.0049 -0.0074 0.0042 0.0040 0.0012 0.0005 49 O23 3d0 0.0066 0.0018 0.0000 0.0001 -0.0004 0.0035 0.0129 0.0155 0.0002 0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0000 -0.0094 0.0004 -0.0111 0.0098 0.0040 0.0006 -0.0077 51 O23 3d2+ 0.0005 0.0054 -0.0006 -0.0075 0.0025 0.0123 0.0070 -0.0062 -0.0200 -0.0065 52 N12 1s 0.0212 0.0065 0.0044 -0.0015 0.0095 -0.0274 0.0860 -0.0359 -0.0069 0.0123 53 N12 2px 0.0099 -0.2314 0.0619 -0.1266 0.1669 0.0053 -0.0271 0.0042 0.0089 -0.0964 54 N12 2px -0.0037 -0.7341 -0.0714 -0.4188 0.7370 -0.0156 -0.4709 0.3088 -0.1118 -1.4181 55 N12 2py -0.2559 0.1064 0.0741 0.2283 0.0135 -0.0280 0.0372 0.0188 0.0001 0.0030 56 N12 2py -0.7806 0.3333 0.1168 0.9865 0.0642 -0.0267 -0.4753 0.3810 0.0202 -0.1226 57 N12 2pz 0.1079 -0.0156 -0.1454 -0.1419 -0.1382 0.0928 -0.0228 -0.0112 0.1088 0.0542 58 N12 2pz 0.2873 -0.0594 -0.2528 -0.6589 -0.7104 0.5820 -0.8794 0.1139 0.6490 0.8118 59 N3 2py -0.0696 -0.1770 -0.0043 0.0503 0.1292 0.0932 0.0426 -0.0029 -0.0204 0.0841 60 N3 2py -0.1889 -0.5435 0.1528 0.1598 0.4661 0.4734 0.1686 -0.1112 0.0520 1.1682 61 N45 1s 0.0139 -0.0002 0.0493 0.0242 -0.0196 0.0746 0.0010 0.0241 0.0153 -0.0125 62 N45 2px 0.0134 0.0803 -0.0192 -0.0241 0.1118 0.0303 -0.0753 -0.0950 -0.0265 0.0236 63 N45 2px -0.2126 0.2711 0.0043 -0.4075 0.2699 -0.0144 -0.7292 -1.1274 -0.4514 0.5287 64 N45 2py 0.0444 -0.0299 0.0732 -0.0087 -0.0418 -0.0698 0.0176 0.0158 0.0038 0.0188 65 N45 2py -0.0033 -0.1368 0.1841 -0.2667 -0.1029 -0.7565 -0.0369 -0.0106 -0.0417 0.2626 66 N45 2pz 0.0895 0.0137 0.1989 -0.0085 -0.0051 0.0001 -0.0382 0.0171 -0.0811 0.0225 67 N45 2pz 0.2938 -0.0083 1.2723 -0.1072 -0.5246 0.7391 -0.3073 -0.3484 -0.4775 0.2645 68 N6 2py 0.0181 0.0571 0.0379 -0.0696 0.0412 0.0204 0.0678 0.0829 0.0036 -0.0163 69 N6 2py 0.1735 0.2724 0.0357 -0.1729 0.3761 -0.0221 0.5927 0.9439 0.3045 -0.3420 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2723 0.3498 0.7171 0.7844 0.8553 0.9912 1.1005 1.1981 1.2174 1.2320 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0016 -0.0182 0.0051 -0.0165 0.0099 0.0019 0.0027 0.0045 0.0054 0.0002 2 FE1 2py 0.0118 -0.1336 0.0377 -0.1235 0.0741 0.0144 0.0203 0.0343 0.0415 0.0017 3 FE1 2py -0.0034 -0.1370 -0.0177 0.0727 -0.0257 -0.0100 -0.0084 -0.0153 -0.0336 -0.0019 4 FE1 2py 0.8864 2.2611 0.3458 -0.2754 -0.1499 0.1695 0.1319 -0.3848 0.1206 0.0114 5 FE1 2py -0.3197 1.2148 -0.3811 0.5150 -0.3144 -0.2222 -0.0433 0.3932 -0.2045 -0.0167 6 FE1 3d2- -0.0424 0.0124 -0.0532 0.0092 -0.0779 -0.4547 0.2112 -0.1313 0.0871 0.0118 7 FE1 3d2- -0.0368 0.0177 0.1207 -0.1683 0.2321 0.9682 -0.4801 0.2494 -0.1763 -0.0242 8 FE1 3d2- 0.9909 -0.7581 0.2228 0.1999 -0.3995 -1.2132 0.5782 0.1299 -0.2019 -0.0415 9 FE1 3d1- -0.0347 0.0130 -0.0349 0.1988 0.0436 0.2790 -0.0479 -0.2462 0.1518 0.0263 10 FE1 3d1- -0.0193 0.0508 0.1194 -0.5858 0.0197 -0.5508 0.0726 0.5033 -0.3455 -0.0568 11 FE1 3d1- -0.1491 -2.2761 -0.4514 0.7746 -0.2057 0.7194 -0.2027 -0.0420 0.2720 0.0557 12 FE1 4f3- 0.0002 -0.0002 -0.0003 0.0003 -0.0003 0.0002 0.0001 -0.0001 0.0002 0.0001 13 FE1 4f2- 0.0017 -0.0037 -0.0009 0.0009 -0.0014 -0.0015 -0.0009 0.0004 -0.0023 -0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 0.0026 0.0012 0.0003 0.0014 0.0016 -0.0011 -0.0001 15 FE2 2py 0.0137 0.0133 -0.0191 -0.0048 0.0068 0.0063 0.0034 0.0062 0.0041 -0.0003 16 FE2 2py 0.1023 0.0994 -0.1447 -0.0363 0.0520 0.0483 0.0262 0.0478 0.0319 -0.0020 17 FE2 2py 0.0617 0.0694 0.0961 0.0247 -0.0381 -0.0271 -0.0463 -0.0534 -0.0191 0.0020 18 FE2 2py -0.6685 -2.1011 -0.4004 0.1979 0.0814 -0.1115 0.5553 -0.0669 0.0853 0.0140 19 FE2 2py -1.0296 -0.7939 0.6631 -0.1063 -0.3469 -0.1372 -0.2677 0.0520 -0.3019 -0.0107 20 FE2 3d2- -0.0421 0.0195 0.0233 -0.1426 -0.4119 0.2019 0.2499 0.0855 0.0415 0.0048 21 FE2 3d2- -0.0112 -0.0155 -0.1997 0.2760 1.0229 -0.4637 -0.6133 -0.2291 -0.0890 -0.0113 22 FE2 3d2- 1.2170 0.0180 0.1075 -0.1052 -1.5280 0.3491 0.2067 0.3910 0.6329 0.0563 23 FE2 3d1- 0.0298 -0.0191 -0.1952 -0.1351 -0.2494 -0.0608 -0.3864 -0.1552 0.1060 0.0099 24 FE2 3d1- 0.0323 0.0563 0.6437 0.3597 0.5062 0.1114 0.9560 0.3950 -0.2827 -0.0283 25 FE2 3d1- -1.2805 -1.8889 -0.9848 -0.2483 -0.6779 0.2451 -0.2069 0.0484 0.6524 0.0630 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0000 -0.0002 0.0002 -0.0002 0.0001 0.0007 -0.0047 27 FE2 4f2- -0.0036 -0.0019 -0.0015 0.0006 0.0018 0.0014 0.0034 0.0017 0.0030 0.0004 28 FE2 4f1- 0.0021 0.0024 0.0019 0.0015 -0.0002 0.0015 -0.0031 -0.0023 0.0016 0.0004 29 H23 1s 0.0194 -0.0063 -0.1358 -0.2544 0.0963 -0.0617 -0.5496 1.1908 -0.4627 -0.0381 30 H23 1s 1.0403 -0.4227 0.1726 0.3461 0.3210 0.4564 1.5442 -2.5351 1.1654 0.1012 31 O1 2py 0.0213 -0.0051 -0.0858 -0.1699 -0.0798 -0.1011 0.0409 0.0159 -0.0432 0.0612 32 O1 2py -0.0041 -0.0077 0.0824 0.1758 0.0445 0.0919 -0.0854 -0.0469 -0.0066 -0.0932 33 O1 2py -0.1033 -0.0347 -0.1980 -0.1559 0.9564 0.4494 -0.1315 -0.2971 0.1072 0.2019 34 O1 3d2- 0.0111 -0.0061 -0.0137 -0.0321 -0.0471 -0.0397 0.0018 0.0014 0.0104 0.0032 35 O1 3d1- 0.0027 0.0089 -0.0218 0.0048 -0.0275 0.0478 -0.0138 0.0010 0.0045 0.0179 36 O23 1s 0.1107 -0.0556 -0.0206 -0.0248 0.0065 -0.0328 -0.2281 0.1155 -0.0899 -0.0090 37 O23 1s -1.7734 0.7021 -0.2500 -0.3454 0.1994 0.0449 -0.0649 0.3094 -0.1630 -0.0049 38 O23 2px 0.0077 -0.0066 0.1196 0.2075 0.0965 0.1348 -0.0193 0.1024 -0.0822 0.1272 39 O23 2px 0.0150 0.0393 -0.0132 -0.0665 -0.0629 -0.0259 0.4181 -0.0792 0.2168 -0.1707 40 O23 2px 1.7360 -0.6759 0.2044 0.1520 -0.7955 -0.2265 0.8407 -0.6083 0.4260 0.3696 41 O23 2py 0.0651 -0.0444 0.0369 0.0238 -0.0026 0.0293 0.0606 0.1866 -0.1555 -0.0652 42 O23 2py 0.0181 0.0271 0.1379 0.2289 -0.0154 0.1388 0.5400 -0.2014 0.2676 0.1138 43 O23 2py 2.7798 -1.0047 -0.0272 -0.0334 0.5601 0.5170 1.1979 -1.6877 1.0300 -0.0977 44 O23 2pz 0.1075 0.2483 -0.0895 0.0585 0.0434 -0.1515 -0.1210 -0.1705 0.0415 0.0095 45 O23 2pz 0.3075 0.8163 -0.0800 0.0220 -0.0493 -0.0244 -0.3338 -0.2783 0.2237 0.0233 46 O23 2pz 0.4004 1.0523 -0.8052 0.2417 -0.7463 0.9628 -0.1403 0.2564 0.3961 0.0472 47 O23 3d2- -0.0058 0.0035 -0.0337 -0.0678 -0.0175 -0.0426 -0.0926 0.1640 -0.0453 -0.0094 48 O23 3d1- -0.0028 -0.0071 0.0243 -0.0188 -0.0167 0.0519 0.0682 0.0969 -0.0440 -0.0230 49 O23 3d0 0.0131 -0.0066 0.0083 0.0213 0.0483 0.0359 -0.0065 -0.0866 0.0379 0.0021 50 O23 3d1+ -0.0044 -0.0144 0.0390 -0.0164 0.0219 -0.0248 0.0552 0.0553 -0.0344 0.0255 51 O23 3d2+ 0.0159 -0.0075 0.0039 0.0023 -0.0434 -0.0206 0.0552 -0.0927 0.0372 -0.0016 52 N12 1s -0.0408 0.0856 0.0420 -0.1370 0.0641 0.0184 -0.0028 -0.0310 0.0197 0.0018 53 N12 2px -0.0479 0.0290 -0.1446 0.4485 -0.2015 0.0780 -0.0912 0.2566 0.1104 -0.2919 54 N12 2px -0.1114 -0.0396 0.1237 -0.4836 0.2279 0.3877 -0.1045 -0.2548 0.0527 0.1773 55 N12 2py -0.0193 0.0668 -0.1734 0.5377 -0.2965 -0.0487 -0.0373 0.2774 -0.2098 0.1354 56 N12 2py 0.4769 -0.1370 0.4397 -1.1539 0.3784 0.2335 -0.0287 -0.1826 0.1573 -0.0800 57 N12 2pz -0.0931 0.1009 -0.2085 0.4987 -0.2008 -0.1938 0.0157 0.1271 -0.2652 -0.0125 58 N12 2pz 0.3252 0.5783 0.4283 -0.9684 0.4000 -0.0317 0.0460 -0.1820 0.1166 -0.0106 59 N3 2py 0.0307 0.0156 0.0387 -0.1170 0.0281 -0.0843 0.0535 -0.0786 -0.1540 -0.1388 60 N3 2py 0.3352 -0.0121 0.1154 -0.1622 -0.0058 -0.2231 0.0808 0.1229 0.0024 0.0539 61 N45 1s -0.0835 -0.0517 -0.1423 -0.0284 0.0482 0.0214 0.0286 0.0026 0.0169 -0.0001 62 N45 2px -0.0612 0.0217 0.4766 0.1166 -0.0714 -0.1793 -0.2569 0.2932 0.5901 0.9794 63 N45 2px -0.0266 0.1773 -0.4978 -0.0084 0.5582 -0.0503 0.1158 -0.3862 -0.5433 -0.7640 64 N45 2py -0.0602 -0.0453 0.5613 0.1163 -0.2100 -0.2219 -0.3290 0.0160 0.0305 -0.5152 65 N45 2py 0.4931 -0.1151 -1.2352 -0.1637 0.4131 0.0139 0.0717 -0.1445 0.1623 0.4020 66 N45 2pz 0.1460 0.0324 -0.5373 -0.0359 0.2269 0.0338 0.3343 0.4660 0.5856 0.0665 67 N45 2pz 0.0718 0.5957 1.1171 0.1646 -0.1189 -0.1337 -0.1625 -0.2630 -0.7430 -0.0773 68 N6 2py 0.0172 -0.0311 -0.1292 -0.0408 -0.0423 0.0465 0.0470 -0.2102 -0.5960 0.5248 69 N6 2py 0.2586 -0.1871 -0.1854 -0.0740 -0.2762 0.0505 -0.0583 0.2360 0.6247 -0.3850 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2579 1.2658 1.2817 1.2950 1.3088 1.3214 1.3326 1.4193 1.4582 2.2020 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0001 -0.0003 -0.0067 -0.0010 0.0003 0.0060 0.0048 -0.0379 0.0023 -0.0418 2 FE1 2py -0.0009 -0.0023 -0.0514 -0.0079 0.0026 0.0463 0.0370 -0.2915 0.0169 -0.3319 3 FE1 2py 0.0066 0.0022 0.0494 0.0187 -0.0037 -0.0618 -0.0116 0.2535 0.0378 0.4131 4 FE1 2py -0.0161 -0.0043 -0.0424 -0.0329 -0.0100 0.2630 -0.1498 -0.4689 -1.1738 -1.0074 5 FE1 2py -0.0130 0.0271 -0.0153 -0.3338 0.0983 -0.2464 -0.1885 -0.0857 0.1448 -0.2924 6 FE1 3d2- -0.1195 -0.0078 -0.2407 -0.0288 0.0124 -0.0505 0.0601 -0.0164 -0.0431 -0.0240 7 FE1 3d2- 0.2561 0.0179 0.5984 0.1112 -0.0414 0.0910 -0.1340 0.2506 0.2131 0.1171 8 FE1 3d2- 0.0757 -0.0738 -0.9750 0.4811 -0.1943 0.3983 0.3578 -0.3630 0.2954 0.1731 9 FE1 3d1- -0.2583 -0.0038 -0.1978 -0.1791 0.0718 0.1112 0.0676 -0.0596 0.0176 -0.0514 10 FE1 3d1- 0.5533 0.0091 0.4670 0.4530 -0.1728 -0.3654 -0.1309 0.4556 0.1092 0.2486 11 FE1 3d1- -0.3535 0.0368 0.3515 -0.6379 0.2982 -0.1083 0.1449 -0.0612 0.6900 0.3270 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 -0.0015 0.0002 0.0007 0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 -0.0002 0.0032 -0.0005 0.0005 0.0047 -0.0014 0.0111 0.0101 0.0111 14 FE1 4f1- 0.0005 0.0000 0.0000 0.0004 -0.0004 -0.0044 -0.0024 0.0127 -0.0015 0.0117 15 FE2 2py -0.0014 0.0001 -0.0076 0.0023 -0.0008 0.0071 0.0088 -0.0465 0.0037 0.1222 16 FE2 2py -0.0110 0.0006 -0.0591 0.0181 -0.0065 0.0551 0.0682 -0.3632 0.0294 0.9855 17 FE2 2py 0.0192 0.0002 0.0482 -0.0261 0.0092 -0.0740 -0.0682 0.3543 -0.0837 -1.2449 18 FE2 2py 0.0232 -0.0128 0.0950 0.1058 -0.0363 0.2605 0.1050 -0.5229 1.2623 1.3012 19 FE2 2py -0.3829 0.0038 -0.1860 0.1338 -0.0352 -0.1288 0.1301 -0.1856 -0.1120 0.3925 20 FE2 3d2- -0.0417 0.0009 -0.0275 -0.0419 0.0243 -0.0433 0.0502 -0.0110 0.0344 0.0563 21 FE2 3d2- 0.1486 -0.0021 0.0927 0.0944 -0.0639 0.0862 -0.1960 0.2162 -0.2279 -0.1402 22 FE2 3d2- -0.1518 -0.0046 0.0487 -0.6388 0.3048 0.3794 0.2948 -0.4107 -0.2711 -0.4948 23 FE2 3d1- 0.0060 0.0025 0.0518 -0.0054 0.0013 -0.0623 -0.0227 0.0402 0.0004 -0.0171 24 FE2 3d1- -0.0456 -0.0081 -0.1509 0.0636 -0.0212 0.2689 0.1177 -0.3875 0.1937 0.0468 25 FE2 3d1- -0.0916 0.0108 0.4323 -0.3255 0.1559 0.1416 0.0604 -0.0138 0.6793 0.3620 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0002 0.0006 0.0002 0.0001 0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0005 0.0001 -0.0023 0.0006 0.0000 -0.0058 0.0034 -0.0124 0.0136 0.0117 28 FE2 4f1- -0.0034 0.0001 0.0004 -0.0007 0.0004 -0.0045 -0.0010 0.0150 -0.0010 -0.0015 29 H23 1s -0.5309 0.0034 -0.8071 -0.4330 0.1915 0.0760 0.3997 -0.4169 0.0387 -0.1921 30 H23 1s 0.9417 -0.0191 1.6079 1.0062 -0.4904 0.5293 -0.8972 -1.2693 0.0761 -0.3480 31 O1 2py 0.0018 -0.5952 0.0536 -0.0695 -0.0860 0.7519 -0.0598 0.1575 0.0040 -0.0067 32 O1 2py 0.0052 0.8015 -0.0416 0.0646 0.1169 -1.1976 0.0947 -0.1512 -0.0143 0.0198 33 O1 2py 0.0719 -0.5481 0.4170 0.2249 0.0046 0.2235 -0.4083 0.5632 -0.0216 0.0010 34 O1 3d2- 0.0158 0.0114 0.0044 0.0193 0.0040 -0.0742 0.0008 0.0058 -0.0054 -0.0775 35 O1 3d1- -0.0027 0.0032 0.0098 -0.0135 -0.0055 0.0048 -0.0007 0.0021 -0.0226 -0.3417 36 O23 1s 0.0398 0.0132 0.0633 0.0158 -0.0023 -0.2037 -0.0128 0.1192 0.0164 0.1617 37 O23 1s -0.3183 0.0156 -0.2296 -0.1407 0.0468 -0.0988 -0.0171 0.3352 0.0267 0.5347 38 O23 2px -0.1985 -0.9717 -0.1294 -0.1974 -0.0692 -0.8047 0.0961 0.4808 -0.0455 0.1433 39 O23 2px 0.0307 1.2780 -0.1193 0.1609 0.0929 1.4888 -0.0370 -1.2288 0.1108 -0.3565 40 O23 2px 0.2712 -0.9872 0.1007 0.2267 0.1703 0.0885 0.0699 -0.6563 0.0314 -0.1703 41 O23 2py -0.2897 0.5587 -0.2707 -0.1978 0.1821 0.2205 -0.0083 1.1769 -0.0706 0.2319 42 O23 2py 0.0010 -0.7555 -0.0890 0.0671 -0.1533 0.0415 0.1841 -2.4755 0.1673 -0.5724 43 O23 2py 0.6076 0.5095 0.9412 0.6032 -0.4296 0.6583 -0.5444 0.0588 -0.0208 -0.3059 44 O23 2pz -0.1898 -0.0029 -0.0193 0.1579 -0.0369 -0.0031 0.2303 0.1100 1.3916 0.0342 45 O23 2pz 0.0805 0.0004 -0.2597 -0.4862 0.1314 0.0383 -0.4303 -0.1985 -2.7271 -0.5343 46 O23 2pz -0.4790 0.0548 1.0201 -0.2718 0.2422 -0.0527 0.4698 0.1870 0.7982 -1.1594 47 O23 3d2- -0.0311 -0.0096 -0.0794 -0.0267 0.0016 -0.0062 0.0469 -0.1085 0.0049 0.0762 48 O23 3d1- 0.0544 -0.0010 0.0697 0.0357 -0.0018 -0.0082 -0.0063 0.0282 0.1737 -0.5326 49 O23 3d0 0.0649 -0.0013 0.1022 0.0548 -0.0263 0.0267 -0.0582 0.0956 -0.0037 0.3540 50 O23 3d1+ 0.0374 0.0035 0.0300 0.0245 -0.0276 -0.0101 0.0034 0.0142 0.1246 0.0629 51 O23 3d2+ 0.0345 -0.0155 0.0540 0.0239 -0.0266 -0.0836 -0.0209 0.0693 -0.0098 -0.1460 52 N12 1s -0.0080 -0.0002 -0.0012 0.0165 -0.0044 -0.0170 0.0096 0.0211 -0.0113 0.0023 53 N12 2px 0.1700 -0.2182 -0.3260 0.9268 0.6004 0.0948 -0.1091 0.0571 -0.0477 -0.0192 54 N12 2px -0.0678 0.2328 0.5864 -0.7673 -0.4298 -0.2777 0.0044 0.0557 -0.1665 0.0098 55 N12 2py 0.1225 0.1121 -0.0961 -0.2432 -0.6388 0.0019 -0.7591 -0.0772 0.1551 0.0124 56 N12 2py 0.0638 -0.1130 0.3020 0.4405 0.4278 -0.0911 0.7199 0.2748 -0.1968 0.0009 57 N12 2pz 0.1317 0.0290 0.7094 -0.3725 0.3258 0.0706 0.7204 -0.0207 -0.0631 0.0033 58 N12 2pz 0.1111 -0.0401 -0.5314 0.6170 -0.3967 0.1293 -0.6469 0.0856 -0.2830 -0.0925 59 N3 2py -0.0956 -0.0727 0.1590 -0.3339 0.6465 -0.0779 -0.5543 -0.1089 0.1361 0.0229 60 N3 2py 0.0940 0.0630 -0.3002 0.4305 -0.5513 0.1919 0.5609 0.1079 0.0312 -0.0083 61 N45 1s 0.0165 0.0005 0.0086 -0.0027 -0.0002 -0.0181 -0.0085 0.0202 0.0065 -0.0012 62 N45 2px 0.0789 0.0656 0.0774 -0.0347 0.2994 0.0853 -0.0768 0.0108 0.0348 0.0452 63 N45 2px 0.0676 0.0088 -0.0540 0.2380 -0.3725 -0.2761 -0.0051 0.1256 0.1558 0.1390 64 N45 2py -0.7540 -0.0189 0.3930 0.2192 -0.2498 0.0733 -0.0744 -0.0896 -0.1057 0.0614 65 N45 2py 0.8367 -0.0237 -0.3020 -0.2434 0.2356 -0.1553 -0.0198 0.2644 0.1136 -0.0765 66 N45 2pz -0.6336 0.0252 0.5042 0.1625 -0.0654 -0.0708 -0.1679 0.0324 -0.0458 -0.0645 67 N45 2pz 0.4059 -0.0186 -0.6653 -0.0276 0.0096 -0.1134 0.1836 -0.0846 -0.2862 -0.0441 68 N6 2py -0.3639 0.0463 0.0741 0.3577 0.0447 -0.0167 -0.0322 -0.0614 -0.0799 -0.0072 69 N6 2py 0.2948 -0.0048 -0.0604 -0.5199 0.0432 0.1450 0.0552 0.0330 -0.0827 -0.1614 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2385 2.2435 2.2769 2.3162 2.4471 2.5648 2.6792 2.7141 3.0696 4.9480 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0023 -0.0095 0.0009 0.0818 0.0427 -0.0997 0.0338 -0.0652 -0.0199 0.0013 2 FE1 2py 0.0178 -0.0754 0.0074 0.6521 0.3422 -0.8038 0.2754 -0.5303 -0.1648 0.0115 3 FE1 2py -0.0198 0.0853 -0.0085 -0.7944 -0.4504 1.0440 -0.3040 0.6148 0.1303 -0.0166 4 FE1 2py -0.0145 0.0387 -0.0109 0.5814 0.9514 -1.1006 -0.0273 0.2684 0.6971 -0.0071 5 FE1 2py -0.0030 0.0095 -0.0011 0.1866 0.2081 -0.2880 0.0647 0.0615 0.0949 0.0115 6 FE1 3d2- -0.0050 0.0117 0.0022 0.0942 -0.0001 0.0225 -0.0463 0.0736 0.0302 -0.0004 7 FE1 3d2- 0.0211 -0.0570 -0.0040 -0.2368 -0.0488 -0.0567 0.1525 -0.3389 -0.2054 0.0057 8 FE1 3d2- 0.0382 -0.1174 -0.0059 -0.3761 -0.0260 0.2864 -0.0036 0.1331 -0.2410 0.0005 9 FE1 3d1- 0.0136 -0.0425 -0.0013 -0.0127 0.0447 -0.0466 -0.0778 0.0792 0.1121 0.0015 10 FE1 3d1- -0.0238 0.0727 0.0053 0.0213 -0.1897 0.0919 0.2357 -0.4339 -0.5158 0.0075 11 FE1 3d1- 0.0524 -0.1731 0.0105 -0.0220 -0.4275 0.5663 -0.1266 -0.0761 -0.2255 -0.0060 12 FE1 4f3- -0.0046 -0.0016 0.0051 -0.0001 0.0001 0.0002 -0.0001 -0.0002 -0.0004 0.0001 13 FE1 4f2- 0.0029 -0.0090 0.0000 -0.0130 -0.0070 0.0039 0.0127 -0.0309 -0.0518 0.0106 14 FE1 4f1- 0.0011 -0.0037 0.0003 0.0020 -0.0087 0.0016 0.0041 -0.0178 -0.0360 0.0123 15 FE2 2py -0.0013 0.0026 0.0028 0.0244 -0.0724 -0.0456 -0.0330 -0.0069 -0.0131 0.0001 16 FE2 2py -0.0107 0.0212 0.0227 0.1978 -0.5902 -0.3745 -0.2735 -0.0559 -0.1110 0.0014 17 FE2 2py 0.0152 -0.0330 -0.0290 -0.2435 0.7875 0.4627 0.2759 0.0883 0.0720 -0.0024 18 FE2 2py -0.0566 0.1799 0.0250 -0.1552 -1.1365 0.2011 0.5995 0.1151 0.6843 -0.0040 19 FE2 2py -0.0195 0.0626 0.0062 -0.0591 -0.2728 0.0035 0.1271 0.0982 0.1153 0.0008 20 FE2 3d2- -0.0068 0.0187 0.0007 0.0226 0.0525 0.0468 0.0716 -0.0027 0.0225 0.0016 21 FE2 3d2- 0.0269 -0.0793 -0.0013 -0.0355 -0.1341 -0.2028 -0.3339 -0.0370 -0.1752 -0.0053 22 FE2 3d2- 0.0583 -0.1842 -0.0079 -0.0671 0.1035 0.1457 -0.0227 0.0931 -0.2490 -0.0145 23 FE2 3d1- -0.0106 0.0311 -0.0002 0.0325 0.0406 -0.0448 -0.1053 0.0276 -0.0954 0.0011 24 FE2 3d1- 0.0158 -0.0408 -0.0005 -0.1423 -0.0994 0.2587 0.4906 0.0130 0.4668 -0.0075 25 FE2 3d1- -0.0553 0.1808 0.0090 -0.0869 -0.6587 -0.0260 0.1857 0.1258 0.2275 -0.0082 26 FE2 4f3- -0.0060 -0.0019 -0.0047 0.0003 0.0000 -0.0004 0.0001 0.0001 0.0002 -0.0148 27 FE2 4f2- -0.0040 0.0126 0.0000 -0.0006 0.0024 0.0171 0.0406 0.0038 0.0581 -0.5350 28 FE2 4f1- 0.0016 -0.0055 0.0001 0.0081 0.0058 -0.0137 -0.0209 -0.0074 -0.0410 -0.8445 29 H23 1s 0.0107 -0.0219 -0.0059 -0.1947 0.0475 0.0335 0.5982 1.0579 -0.7003 -0.0100 30 H23 1s 0.1430 -0.4544 -0.0154 -0.4488 0.1736 0.7714 -0.4302 -0.3269 -0.1944 -0.0601 31 O1 2py 0.0082 0.0102 -0.0017 -0.0395 -0.0337 -0.0656 0.0287 0.0131 0.0831 -0.0102 32 O1 2py 0.0116 -0.0432 0.0052 0.1032 0.0929 0.2093 -0.1075 -0.0655 -0.2876 0.0218 33 O1 2py -0.1408 0.0585 0.0065 0.0039 0.0300 0.1315 -0.1515 -0.1879 -0.0333 -0.0050 34 O1 3d2- 0.7179 -0.3408 -0.0502 -0.3532 -0.1966 -0.3628 0.1277 0.0527 0.2739 -0.0056 35 O1 3d1- 0.0575 -0.0292 0.5869 0.3103 -0.6417 0.1998 0.0868 -0.0303 -0.0033 -0.0051 36 O23 1s -0.4049 1.2975 0.0063 0.4261 -0.1321 -0.7101 0.7567 0.6651 2.4889 0.0070 37 O23 1s -0.6197 1.9811 0.0222 0.9618 -0.3791 -1.7806 1.3603 0.9887 4.4235 0.0258 38 O23 2px 0.0240 -0.0265 0.0045 0.1632 -0.0229 -0.1052 -0.0926 -0.1840 -0.1432 0.0197 39 O23 2px -0.0019 0.0322 -0.0085 -0.3982 0.0536 0.1690 0.4274 0.7481 0.5301 -0.0517 40 O23 2px -0.1079 -0.3364 0.0050 -0.2426 0.0652 0.3566 -0.1494 -0.0535 -0.2681 -0.0175 41 O23 2py 0.0015 -0.0456 0.0095 0.2036 -0.1048 -0.3144 -0.1040 -0.2935 -0.0841 0.0144 42 O23 2py 0.0143 -0.0263 -0.0229 -0.4856 0.2702 0.7121 0.5293 1.1680 0.3478 -0.0474 43 O23 2py 0.2041 -0.2633 -0.0224 -0.3947 0.1988 0.8805 -0.5740 -0.4749 -0.5432 -0.0410 44 O23 2pz 0.0021 -0.0060 0.0011 -0.0230 -0.0533 0.0960 0.2409 -0.1447 -0.0160 0.0200 45 O23 2pz 0.0060 -0.0255 -0.0092 0.2292 0.4737 -0.5015 -0.8575 0.4903 0.0578 -0.0429 46 O23 2pz 0.0336 -0.1071 -0.0077 0.4588 0.5518 -0.3653 -0.0327 -0.0968 -0.0344 0.0078 47 O23 3d2- -0.3503 -0.8223 0.0514 0.0948 0.1212 0.2989 -0.3802 -0.5781 0.9284 -0.0024 48 O23 3d1- -0.0252 -0.0757 -0.5694 0.4111 -0.2613 -0.2634 -0.9564 0.5769 0.0443 -0.0078 49 O23 3d0 0.1764 -0.6059 0.0240 0.7048 0.3187 0.2309 0.4911 0.8367 -0.0634 0.0062 50 O23 3d1+ 0.0651 0.0484 0.9863 -0.1693 0.6125 -0.3858 -0.6541 0.3665 0.0291 0.0012 51 O23 3d2+ -0.8766 -0.5129 0.0686 -0.4901 -0.3057 -0.5966 0.3696 0.3941 -0.2179 -0.0049 52 N12 1s 0.0003 -0.0010 0.0000 -0.0009 0.0004 -0.0016 0.0025 -0.0050 -0.0112 -0.0103 53 N12 2px -0.0103 -0.0063 0.0311 0.0102 0.0306 -0.0430 0.0207 -0.0347 -0.0282 -0.0004 54 N12 2px 0.0239 0.0388 -0.0535 0.1649 -0.0516 -0.0522 0.0061 -0.0440 0.0819 -0.0023 55 N12 2py 0.0116 -0.0158 -0.0175 0.0335 0.0258 -0.0634 0.0442 -0.0639 -0.0388 -0.0010 56 N12 2py -0.0278 0.0236 0.0315 -0.0887 -0.0465 0.0749 0.0266 -0.0763 -0.1109 0.0018 57 N12 2pz 0.0090 -0.0305 0.0007 0.0400 0.0337 -0.0478 0.0319 -0.0505 -0.0392 -0.0021 58 N12 2pz -0.0339 0.1135 -0.0060 -0.0819 0.1291 -0.2193 0.0467 0.0254 0.1329 0.0035 59 N3 2py -0.0048 -0.0081 0.0191 0.0062 -0.0141 0.0057 0.0044 -0.0018 0.0053 -0.0002 60 N3 2py 0.0248 -0.0043 -0.0385 -0.1834 0.0230 0.0824 0.0072 -0.0005 -0.1273 0.0028 61 N45 1s 0.0007 -0.0023 0.0002 0.0020 -0.0016 -0.0025 -0.0039 -0.0003 -0.0104 -0.0107 62 N45 2px -0.0147 -0.0066 -0.0265 0.0035 -0.0531 -0.0165 -0.0252 0.0015 -0.0236 0.0022 63 N45 2px 0.0263 0.0600 0.0534 0.0713 0.0530 -0.0771 -0.0015 -0.0370 0.0809 0.0010 64 N45 2py 0.0134 -0.0131 0.0184 0.0339 -0.0574 -0.0511 -0.0486 0.0019 -0.0303 -0.0001 65 N45 2py -0.0304 0.0124 -0.0323 -0.0530 0.0250 -0.0026 -0.1094 0.0000 -0.1063 -0.0001 66 N45 2pz -0.0078 0.0262 -0.0023 -0.0340 0.0492 0.0317 0.0387 -0.0027 0.0321 0.0042 67 N45 2pz 0.0310 -0.1023 -0.0012 0.0634 0.2569 0.0355 -0.0683 -0.0314 -0.1258 -0.0052 68 N6 2py -0.0068 -0.0093 -0.0159 0.0140 0.0159 -0.0107 -0.0022 -0.0002 0.0053 -0.0020 69 N6 2py 0.0348 -0.0226 0.0255 -0.0878 -0.0297 0.0643 -0.0543 0.0315 -0.1238 -0.0010 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9500 4.9989 5.2086 5.2210 5.2787 5.5810 5.6582 40.1086 40.4523 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0033 0.0000 -0.0001 0.0013 0.0009 0.0031 0.0505 1.2425 2 FE1 2py 0.0003 0.0298 -0.0001 -0.0001 0.0122 0.0087 0.0304 0.0301 0.7949 3 FE1 2py -0.0006 -0.0446 0.0001 -0.0064 -0.0045 -0.0207 -0.0437 -0.0095 -0.4201 4 FE1 2py 0.0027 0.0518 0.0004 -0.0085 -0.2651 0.3048 0.0461 -0.1202 0.2408 5 FE1 2py 0.0042 -0.0060 -0.0038 0.0002 -0.0074 0.1660 -0.1549 -0.0354 0.0622 6 FE1 3d2- -0.0001 -0.0017 0.0000 0.0015 -0.0134 0.0052 0.0064 -0.0004 -0.0010 7 FE1 3d2- 0.0003 0.0211 -0.0006 -0.0021 0.0763 -0.0247 -0.0591 0.0067 0.0086 8 FE1 3d2- -0.0040 -0.0311 0.0046 -0.0110 0.0236 0.0722 0.3428 0.0201 -0.0590 9 FE1 3d1- 0.0001 -0.0033 0.0000 -0.0028 -0.0233 0.0041 0.0095 -0.0033 -0.0011 10 FE1 3d1- -0.0005 0.0379 -0.0002 0.0126 0.1267 -0.0187 -0.0862 0.0246 0.0122 11 FE1 3d1- 0.0017 -0.0345 -0.0018 0.0070 0.0978 -0.3235 0.4233 0.0551 -0.0926 12 FE1 4f3- 0.0082 0.0003 1.0000 0.0114 0.0014 0.0009 -0.0042 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0703 -0.0048 0.5108 -0.8552 0.0203 -0.0276 -0.0013 -0.0002 14 FE1 4f1- -0.0002 0.0738 0.0104 -0.8591 -0.5051 0.0273 -0.0023 -0.0018 -0.0002 15 FE2 2py 0.0000 0.0009 0.0000 0.0012 0.0028 0.0021 0.0022 1.2426 -0.0515 16 FE2 2py -0.0001 0.0088 0.0002 0.0113 0.0265 0.0206 0.0216 0.7958 -0.0352 17 FE2 2py 0.0002 0.0055 -0.0004 -0.0161 -0.0379 -0.0259 -0.0384 -0.4207 0.0249 18 FE2 2py -0.0014 -0.2961 0.0027 -0.0184 -0.0079 -0.1135 0.2797 0.2313 -0.1389 19 FE2 2py -0.0035 -0.0136 0.0037 0.0107 -0.0140 -0.2112 0.0661 0.0595 -0.0402 20 FE2 3d2- 0.0001 -0.0127 -0.0001 -0.0010 -0.0036 0.0035 0.0075 -0.0010 -0.0003 21 FE2 3d2- -0.0002 0.0755 0.0002 0.0092 0.0317 -0.0419 -0.0504 0.0092 0.0060 22 FE2 3d2- 0.0046 0.0338 -0.0039 0.0005 -0.0186 0.2625 0.2362 -0.0574 0.0246 23 FE2 3d1- 0.0001 0.0229 -0.0001 -0.0004 0.0070 -0.0069 -0.0078 0.0013 0.0032 24 FE2 3d1- -0.0005 -0.1262 0.0008 -0.0129 -0.0565 0.0696 0.0577 -0.0142 -0.0234 25 FE2 3d1- 0.0019 -0.1167 -0.0018 -0.0041 0.0053 -0.5292 0.0649 0.0882 -0.0623 26 FE2 4f3- -0.9999 0.0017 0.0084 0.0002 0.0002 0.0027 0.0009 0.0000 0.0000 27 FE2 4f2- 0.0094 0.8392 -0.0006 0.0208 0.0735 0.0235 0.0008 0.0003 0.0013 28 FE2 4f1- 0.0116 -0.5299 0.0005 -0.0191 -0.0648 -0.0081 0.0109 -0.0004 -0.0017 29 H23 1s 0.0005 -0.0106 0.0004 -0.0097 -0.0136 0.0430 0.0719 -0.0263 -0.0241 30 H23 1s -0.0015 -0.0752 -0.0003 -0.0657 -0.0903 0.0162 0.0303 -0.0573 -0.0526 31 O1 2py -0.0100 0.0003 0.0100 -0.0094 0.0007 0.0077 0.0132 0.0002 0.0001 32 O1 2py 0.0194 0.0209 -0.0199 0.0217 0.0225 -0.0212 -0.0360 -0.0048 -0.0043 33 O1 2py -0.0142 0.0382 0.0129 -0.0028 0.0425 -0.0942 -0.1575 -0.0218 -0.0200 34 O1 3d2- -0.0040 -0.0134 0.0041 -0.0060 -0.0143 0.0019 0.0026 0.0027 0.0025 35 O1 3d1- -0.0036 -0.0043 -0.0036 0.0045 0.0030 0.0051 -0.0028 0.0040 -0.0043 36 O23 1s 0.0003 -0.2867 0.0017 -0.0148 -0.3138 -0.0642 -0.1206 -0.0022 -0.0020 37 O23 1s 0.0010 -0.5163 0.0034 -0.0146 -0.5690 -0.2106 -0.3832 0.0727 0.0667 38 O23 2px -0.0180 0.0403 0.0165 0.0221 0.0450 -0.0175 -0.0287 0.0154 0.0141 39 O23 2px 0.0353 -0.1701 -0.0315 -0.0625 -0.1921 0.0745 0.1216 -0.0463 -0.0424 40 O23 2px -0.0243 -0.0182 0.0225 -0.0182 -0.0187 0.1809 0.3171 -0.0212 -0.0197 41 O23 2py 0.0102 0.0706 -0.0102 0.0189 0.0794 -0.0151 -0.0233 0.0270 0.0248 42 O23 2py -0.0198 -0.2538 0.0206 -0.0638 -0.2878 0.0868 0.1390 -0.0896 -0.0822 43 O23 2py 0.0117 0.0496 -0.0137 -0.0367 0.0520 0.1271 0.2327 -0.0806 -0.0739 44 O23 2pz 0.0000 -0.0516 -0.0002 -0.0196 0.0408 -0.0191 0.0110 -0.0016 0.0017 45 O23 2pz 0.0001 0.2117 0.0008 0.0439 -0.1662 0.1074 -0.0615 -0.0450 0.0485 46 O23 2pz 0.0130 0.0144 -0.0124 -0.0130 0.0034 0.1104 -0.0601 -0.1523 0.1644 47 O23 3d2- 0.0042 -0.0488 -0.0037 -0.0059 -0.0523 0.0094 0.0144 -0.0058 -0.0053 48 O23 3d1- 0.0044 0.0719 0.0032 0.0076 -0.0553 0.0027 -0.0019 0.0059 -0.0064 49 O23 3d0 0.0000 -0.0254 0.0001 0.0043 -0.0278 0.0151 0.0246 -0.0046 -0.0042 50 O23 3d1+ -0.0064 0.0466 -0.0059 -0.0010 -0.0353 -0.0042 0.0023 -0.0012 0.0013 51 O23 3d2+ 0.0075 0.0125 -0.0067 -0.0037 0.0137 -0.0034 -0.0052 0.0064 0.0059 52 N12 1s -0.0001 -0.0160 -0.0064 -0.0123 0.0444 0.3863 -1.4513 -0.0043 -0.0057 53 N12 2px 0.0002 0.0017 0.0047 0.0022 0.0076 0.0241 -0.0712 -0.0008 0.0056 54 N12 2px 0.0020 0.0111 -0.0175 -0.0004 -0.0204 -0.0587 -0.0032 0.0041 0.0169 55 N12 2py -0.0001 -0.0008 -0.0031 0.0003 0.0166 0.0310 -0.1100 0.0012 0.0092 56 N12 2py -0.0005 0.0230 0.0096 -0.0006 -0.0011 0.0170 -0.0393 -0.0077 -0.0053 57 N12 2pz 0.0004 0.0016 -0.0006 -0.0041 0.0115 0.0351 -0.0871 0.0009 0.0077 58 N12 2pz -0.0023 0.0157 0.0038 0.0064 -0.0564 0.0441 -0.0617 -0.0190 0.0288 59 N3 2py 0.0001 -0.0019 0.0029 -0.0019 0.0020 -0.0055 0.0067 0.0013 -0.0003 60 N3 2py -0.0005 0.0023 -0.0089 0.0003 0.0162 0.0596 -0.0170 -0.0074 -0.0173 61 N45 1s -0.0041 0.0342 -0.0001 -0.0208 -0.0281 -1.4489 -0.3956 -0.0061 -0.0038 62 N45 2px -0.0052 0.0064 -0.0001 -0.0007 0.0017 -0.0740 -0.0149 0.0056 -0.0012 63 N45 2px 0.0163 -0.0220 0.0001 -0.0018 0.0063 0.0255 -0.0534 0.0172 0.0027 64 N45 2py 0.0030 0.0166 0.0001 -0.0012 0.0005 -0.1091 -0.0280 0.0093 0.0005 65 N45 2py -0.0100 -0.0080 0.0006 0.0016 0.0193 -0.0535 -0.0077 -0.0059 -0.0072 66 N45 2pz 0.0004 -0.0100 -0.0003 0.0022 -0.0015 0.0932 0.0138 -0.0077 -0.0003 67 N45 2pz -0.0033 0.0607 0.0021 0.0009 -0.0047 0.0767 -0.0069 -0.0273 0.0212 68 N6 2py -0.0030 0.0025 0.0000 0.0000 -0.0012 0.0087 -0.0012 -0.0002 0.0013 69 N6 2py 0.0109 0.0160 -0.0016 0.0025 0.0042 -0.0459 0.0428 -0.0179 -0.0060 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1137 2.3484 0.4612 0.9217 1.8342 3.6671 0.0627 0.0314 0.0628 0.0313 2px 2.0966 2.2042 0.0000 0.0000 1.5412 3.6354 0.6074 0.3514 0.5722 1.1803 2pz 2.2674 2.4581 0.0000 0.0000 1.6537 3.2836 1.2643 1.5737 1.1592 0.5889 3d0 1.9586 1.0555 0.0000 0.0000 0.0018 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1118 1.2396 0.0000 0.0000 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0395 1.1098 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0975 2.1866 0.0000 0.0000 1.9118 3.2575 1.8319 -0.0153 1.7486 -0.0177 3d2- 1.0281 1.1095 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1239 1.2292 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8377 14.9414 0.4612 0.9217 6.9477 13.8573 3.7663 1.9411 3.5428 1.7828 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18349249 0.00000000 -1.81581200 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.18235866 0.00000000 -1.81581200 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.32690813 0.00000000 0.94280112 -214.30430832 0.00000000 -453.85109793 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.28077913 0.00000000 0.94280112 -30.26653674 0.00000000 2.94670044 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.75079500 0.00000000 1.41420168 119.78469470 0.00000000 -239.53548970 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.62086098 0.00000000 1.41420168 -16.59949739 0.00000000 33.22035838 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 0.77226124 0.00124747 -0.00012357 -0.00157400 -0.00742833 0.82664376 0.00007519 0.00133689 -0.00045040 0.77121657 -0.00038124 -0.00167658 0.00163421 -0.04971312 0.77129486 -0.04922167 -0.00102150 -0.00007817 -0.00021240 0.00041012 0.77215834 symmetry species 2 0.77216707 0.00012624 0.77106051 -0.00010941 -0.04948827 0.77112326 0.04911542 0.00010274 -0.00010204 0.77219796 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0008 -0.0002 0.0043 0.0092 0.0046 0.0093 0.0002 0.0001 0.0006 0.0003 2px 0.0010 0.0007 0.0000 0.0000 0.0071 0.0177 0.0037 -0.0009 0.0068 0.0138 2pz -0.0010 -0.0014 0.0000 0.0000 0.0217 0.0449 0.0057 0.0102 0.0124 0.0068 3d0 0.0085 0.8121 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 0.6970 0.7724 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 3d2+ 0.7096 0.7898 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0006 0.0011 0.0000 0.0000 0.0094 0.0159 0.0100 0.0001 0.0198 0.0003 3d2- 0.7101 0.7907 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 3d1- 0.6995 0.7737 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 2.8260 3.9389 0.0043 0.0092 0.0431 0.0886 0.0196 0.0094 0.0396 0.0212 Total electronic charge= 7.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.64 0.00 - Input processing : 0.60 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.04 0.00 2) Wave function optimization : 32873.76 1.00 - transformation section : 32251.60 0.98 . AO=>MO integral transformation : 11755.61 0.36 . Fock-matrix generation : 11856.73 0.36 - CI optimization : 308.01 0.01 . construct Hdiag : 0.19 0.00 . construct Hsel : 269.43 0.01 . Davidson diagonalization : 27.00 0.00 .. sigma vector generation : 22.88 0.00 .. HCSCE : 0.46 0.00 .. page_in/page_out : 0.44 0.00 . density matrix generation : 6.35 0.00 - orbital optimization : 314.05 0.01 3) Output section : 2.12 0.00 - Create/update the file RELAX : 0.00 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 2.12 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 32876.52 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 78.00 30686.91 80.00 31473.75 15 JOBIPH 819.90 174.00 841.98 747.00 19823.38 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 3384.84 5552.00 129604.50 373.00 8707.22 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 302561.0077455376.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 308411.0077619593.92 1221.00 60299.08 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Sat Dec 28 07:18:33 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe72.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe72/molcas/Fe72.OneInt Making symbolic link JOBIPH /work1/yannick/Fe72/molcas/Fe72.JobIph Making symbolic link JOBMIX /work1/yannick/Fe72/molcas/Fe72.JobMix Making symbolic link PT2ORB /work1/yannick/Fe72/molcas/Fe72.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe72/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe72/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe72/molcas/Fe72.ComFile Making symbolic link ORDINT /work1/yannick/Fe72/molcas/Fe72.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe72/molcas/Fe72.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe72/molcas/Fe72.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe72/molcas/Fe72.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe72/molcas/Fe72.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe72/molcas/Fe72.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe72/molcas/Fe72.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe72/molcas/Fe72.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe72/molcas/Fe72.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe72/molcas/Fe72.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe72/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe72/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe72/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe72/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe72/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe72/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe72/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe72/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe72/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe72/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe72/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe72/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe72/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe72/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe72/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe72/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe72/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe72/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe72/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe72/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe72/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe72/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe72/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe72/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe72/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe72/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe72/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe72/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe72/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe72/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe72/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe72/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe72/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe72/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe72/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe72/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe72/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe72/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe72/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe72/molcas/purge.tmp0049 Making symbolic link .molcas_info /work1/yannick/Fe72/molcas/Fe72.molcas_info Existing file returncode --- Start Module: caspt2 at Sat Dec 28 07:18:34 CET 2002 Input File: yannick.temp_interpret.3859 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Sat Dec 28 2002 at 07:18:34 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Sat Dec 28 02:33:50 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 3.5 State symmetry 1 Number of configuration state fnc. 216 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33546467 Approximate needs (provisional guess only): Needed for POLY3: 375460 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8392 -4.5272 -3.2658 -3.2613 -2.9768 -2.9748 -1.5553 -1.5385 -0.9725 -0.9160 1 FE1 1s -0.0005 0.4298 -0.0006 0.0000 0.0003 -0.0013 0.0183 0.0025 -0.0300 -0.0016 2 FE1 1s -0.0009 0.7566 -0.0008 0.0000 0.0005 -0.0034 0.0383 0.0051 -0.0635 -0.0034 3 FE1 1s -0.0008 0.5147 -0.0025 -0.0002 0.0003 0.0025 0.0271 0.0039 -0.0502 -0.0027 4 FE1 1s 0.0028 0.0313 0.0080 -0.0011 0.0008 -0.0100 -0.0614 -0.0094 0.0501 -0.0023 5 FE1 1s -0.0070 -0.0224 0.0366 0.0042 -0.0011 0.0088 0.0102 0.0133 -0.0644 0.0010 6 FE1 1s 0.0000 0.0002 0.0042 0.0003 -0.0002 -0.0017 0.0040 0.0014 0.0064 0.0010 7 FE1 2px 0.0000 0.0001 0.0000 -0.0001 -0.1107 -0.0060 0.0006 -0.0044 -0.0004 0.0055 8 FE1 2px 0.0000 0.0006 0.0000 -0.0007 -0.7324 -0.0395 0.0043 -0.0307 -0.0025 0.0392 9 FE1 2px 0.0001 0.0002 0.0000 0.0001 -0.3961 -0.0207 0.0015 -0.0108 -0.0013 0.0168 10 FE1 2px -0.0003 -0.0003 0.0000 -0.0043 -0.0060 -0.0002 -0.0016 0.0152 0.0013 -0.0041 11 FE1 2px -0.0005 0.0003 0.0000 -0.0009 0.0000 -0.0003 0.0016 -0.0041 -0.0002 -0.0053 12 FE1 2pz 0.0000 -0.0004 -0.0008 0.0000 0.0058 -0.1098 -0.0050 -0.0007 0.0072 0.0003 13 FE1 2pz -0.0002 -0.0024 -0.0053 -0.0002 0.0385 -0.7271 -0.0346 -0.0047 0.0506 0.0021 14 FE1 2pz -0.0001 -0.0006 -0.0031 0.0000 0.0218 -0.4008 -0.0143 -0.0018 0.0212 0.0004 15 FE1 2pz -0.0010 -0.0081 -0.0132 -0.0001 -0.0002 -0.0001 0.0135 0.0014 -0.0017 0.0038 16 FE1 2pz 0.0008 0.0040 -0.0112 -0.0009 0.0005 0.0019 -0.0069 -0.0039 0.0182 0.0008 17 FE1 3d0 0.0025 0.0329 -0.0005 -0.0001 0.0036 -0.0179 0.0063 0.0046 0.0084 -0.0199 18 FE1 3d0 0.0011 0.0180 0.0034 0.0001 0.0018 -0.0083 0.0035 0.0021 0.0041 -0.0076 19 FE1 3d0 0.0020 0.0070 -0.0014 -0.0006 0.0011 -0.0099 0.0029 -0.0020 0.0085 -0.0019 20 FE1 3d1+ -0.0001 -0.0023 0.0000 -0.0001 -0.0005 0.0015 0.0012 -0.0131 -0.0013 0.0410 21 FE1 3d1+ -0.0001 -0.0011 0.0000 0.0009 -0.0012 0.0009 0.0012 -0.0101 -0.0006 0.0178 22 FE1 3d1+ 0.0010 0.0004 -0.0006 0.0010 -0.0002 -0.0005 -0.0016 0.0022 0.0011 -0.0087 23 FE1 3d2+ 0.0001 0.0002 0.0000 0.0000 0.0003 -0.0003 -0.0010 0.0084 0.0007 -0.0138 24 FE1 3d2+ -0.0002 0.0000 0.0001 0.0000 0.0004 -0.0002 -0.0003 0.0063 -0.0006 -0.0035 25 FE1 3d2+ 0.0013 -0.0005 -0.0009 -0.0028 -0.0007 0.0005 -0.0023 0.0033 0.0033 -0.0248 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 0.0006 -0.0026 -0.0004 -0.0001 -0.0003 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 0.0045 0.0008 -0.0001 0.0007 0.0001 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0008 0.0000 0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0001 0.0002 0.0000 30 FE2 1s 0.4364 0.0003 0.0016 0.0001 0.0000 -0.0007 0.0218 0.0030 -0.0529 -0.0029 31 FE2 1s 0.7793 0.0005 0.0024 0.0002 0.0000 -0.0003 0.0472 0.0065 -0.1156 -0.0062 32 FE2 1s 0.5039 0.0012 0.0045 -0.0001 0.0004 -0.0047 0.0337 0.0046 -0.0947 -0.0062 33 FE2 1s 0.0071 -0.0043 -0.0094 0.0003 -0.0013 0.0138 -0.1084 -0.0148 0.2176 0.0158 34 FE2 1s 0.0027 0.0142 -0.0395 -0.0035 0.0013 -0.0084 0.0086 -0.0108 -0.0034 -0.0034 35 FE2 1s 0.0007 0.0002 -0.0038 -0.0005 0.0001 0.0008 -0.0017 -0.0009 0.0085 -0.0003 36 FE2 2px 0.0000 0.0000 0.0035 -0.1127 0.0001 0.0000 0.0006 -0.0047 -0.0003 0.0069 37 FE2 2px 0.0001 0.0000 0.0233 -0.7491 0.0010 0.0000 0.0045 -0.0334 -0.0019 0.0499 38 FE2 2px 0.0000 0.0000 0.0119 -0.3819 0.0006 0.0000 0.0013 -0.0080 -0.0007 0.0115 39 FE2 2px -0.0001 0.0002 0.0006 0.0044 -0.0003 -0.0003 -0.0057 0.0316 0.0030 -0.0656 40 FE2 2px 0.0002 0.0000 -0.0005 0.0018 -0.0001 0.0000 0.0007 -0.0004 0.0000 0.0085 41 FE2 2pz -0.0003 0.0000 0.1125 0.0035 0.0001 -0.0013 0.0050 0.0007 -0.0069 -0.0002 42 FE2 2pz -0.0017 -0.0002 0.7475 0.0234 0.0004 -0.0085 0.0355 0.0048 -0.0493 -0.0014 43 FE2 2pz -0.0018 0.0001 0.3842 0.0120 0.0003 -0.0044 0.0108 0.0015 -0.0074 0.0001 44 FE2 2pz -0.0013 -0.0043 -0.0166 -0.0003 -0.0010 0.0112 -0.0423 -0.0067 0.0276 0.0027 45 FE2 2pz 0.0004 0.0023 -0.0111 -0.0011 0.0002 -0.0018 0.0000 -0.0024 -0.0300 -0.0044 46 FE2 3d0 0.0011 0.0027 -0.0005 0.0001 0.0002 -0.0011 -0.0007 0.0001 0.0208 0.0003 47 FE2 3d0 0.0010 0.0007 -0.0023 -0.0003 -0.0003 0.0042 -0.0031 -0.0006 0.0191 0.0007 48 FE2 3d0 -0.0070 -0.0017 -0.0034 0.0037 -0.0003 0.0035 0.0026 0.0022 -0.0217 0.0064 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0028 0.0213 0.0038 -0.0919 50 FE2 3d1+ 0.0002 0.0000 -0.0002 0.0019 -0.0005 -0.0001 -0.0021 0.0169 0.0025 -0.0536 51 FE2 3d1+ 0.0006 -0.0001 -0.0004 0.0030 0.0003 0.0000 -0.0022 0.0022 0.0025 -0.0372 52 FE2 3d2+ 0.0000 0.0001 0.0000 0.0009 0.0000 -0.0001 -0.0017 0.0141 0.0011 -0.0409 53 FE2 3d2+ 0.0001 0.0001 -0.0002 0.0005 -0.0002 -0.0001 -0.0013 0.0104 0.0003 -0.0226 54 FE2 3d2+ 0.0000 0.0002 0.0001 0.0014 -0.0007 -0.0001 -0.0006 0.0067 0.0042 -0.0276 55 FE2 4f0 0.0002 0.0001 0.0002 0.0000 0.0000 0.0001 0.0007 0.0001 -0.0003 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0006 0.0001 -0.0016 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0013 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0006 0.0000 59 H1 1s 0.0003 0.0010 -0.0002 0.0002 0.0001 -0.0003 -0.0738 0.0842 -0.1307 0.1774 60 H1 1s -0.0002 -0.0003 0.0012 0.0011 0.0005 -0.0004 -0.0011 0.0096 -0.0513 0.0766 61 H23 1s 0.0004 0.0012 -0.0003 -0.0005 0.0000 -0.0002 -0.1104 -0.1090 -0.2349 -0.1951 62 H23 1s 0.0006 -0.0013 0.0025 -0.0011 -0.0002 -0.0008 -0.0020 -0.0093 -0.0871 -0.0826 63 O1 1s -0.0004 -0.0003 -0.0017 0.0023 0.0034 -0.0027 0.2960 -0.3232 -0.0077 0.0530 64 O1 1s 0.0002 -0.0021 0.0044 -0.0049 -0.0041 0.0023 -0.3468 0.3855 0.0163 -0.0868 65 O1 2px -0.0002 0.0006 -0.0023 0.0026 0.0031 -0.0028 -0.0153 0.0269 -0.2793 0.3826 66 O1 2px -0.0009 0.0022 -0.0031 0.0011 0.0020 -0.0031 -0.0041 0.0054 -0.2270 0.3196 67 O1 2px 0.0001 0.0030 -0.0007 -0.0008 0.0005 0.0002 -0.0226 0.0114 -0.0186 0.0573 68 O1 2pz -0.0003 0.0024 -0.0016 0.0026 -0.0027 0.0007 0.0038 -0.0034 -0.0275 0.0354 69 O1 2pz 0.0001 0.0012 -0.0020 0.0033 -0.0027 0.0007 0.0025 -0.0042 -0.0170 0.0239 70 O1 2pz 0.0026 0.0046 -0.0038 0.0020 0.0012 -0.0051 0.0019 0.0007 0.0269 0.0019 71 O1 3d0 0.0000 0.0000 -0.0003 -0.0004 -0.0004 -0.0002 0.0033 -0.0038 0.0062 -0.0093 72 O1 3d1+ 0.0004 -0.0003 0.0009 -0.0011 0.0013 -0.0009 -0.0008 0.0008 0.0022 -0.0023 73 O1 3d2+ 0.0002 0.0003 0.0007 -0.0004 -0.0006 0.0007 -0.0118 0.0127 -0.0075 0.0111 74 O23 1s -0.0006 -0.0014 -0.0032 -0.0023 -0.0028 -0.0055 0.4471 0.4236 -0.0059 -0.0535 75 O23 1s 0.0010 -0.0029 0.0080 0.0056 0.0039 0.0042 -0.5230 -0.5028 0.0229 0.0898 76 O23 2px 0.0003 0.0000 0.0021 0.0006 0.0004 0.0027 0.0086 0.0208 0.2549 0.1149 77 O23 2px 0.0009 -0.0016 0.0031 -0.0015 -0.0011 0.0024 0.0020 0.0044 0.2059 0.1024 78 O23 2px 0.0018 -0.0032 0.0007 -0.0035 0.0008 -0.0001 0.0135 0.0135 0.0210 0.0028 79 O23 2py 0.0005 0.0007 0.0036 0.0030 0.0027 0.0044 0.0179 0.0242 0.4309 0.4179 80 O23 2py 0.0019 -0.0020 0.0051 0.0016 0.0024 0.0038 0.0051 0.0050 0.3500 0.3446 81 O23 2py -0.0006 -0.0050 0.0024 -0.0001 0.0000 -0.0008 0.0333 0.0158 0.0205 0.0651 82 O23 2pz -0.0005 0.0073 -0.0029 -0.0027 0.0032 0.0006 0.0071 0.0057 -0.0584 -0.0400 83 O23 2pz -0.0002 0.0047 -0.0036 -0.0042 0.0032 0.0004 0.0059 0.0069 -0.0390 -0.0277 84 O23 2pz 0.0075 0.0092 -0.0100 -0.0055 0.0002 -0.0100 0.0029 -0.0097 0.0558 -0.0018 85 O23 3d2- 0.0004 0.0005 0.0011 -0.0001 0.0000 0.0013 -0.0157 -0.0143 -0.0111 -0.0115 86 O23 3d1- -0.0007 0.0005 -0.0014 -0.0014 0.0013 0.0017 0.0012 0.0010 -0.0037 -0.0025 87 O23 3d0 0.0001 0.0000 -0.0006 0.0004 0.0005 -0.0004 0.0050 0.0049 0.0111 0.0102 88 O23 3d1+ -0.0004 0.0003 -0.0009 0.0000 0.0000 0.0010 0.0004 0.0004 -0.0022 -0.0009 89 O23 3d2+ -0.0002 -0.0003 -0.0006 -0.0010 -0.0010 -0.0008 0.0090 0.0090 0.0070 0.0039 90 N12 1s 0.0000 0.0014 0.0000 -0.0001 -0.0011 -0.0016 -0.0016 -0.0005 0.0062 0.0016 91 N12 2px 0.0000 0.0000 0.0000 0.0000 0.0006 0.0014 0.0024 0.0008 -0.0132 -0.0037 92 N12 2px -0.0001 0.0002 -0.0008 0.0004 0.0021 0.0006 0.0040 -0.0067 -0.0090 0.0085 93 N12 2py 0.0000 0.0001 0.0000 0.0000 0.0014 0.0024 0.0043 0.0005 -0.0231 -0.0061 94 N12 2py 0.0011 0.0006 -0.0021 -0.0009 0.0011 0.0005 0.0032 0.0021 -0.0114 -0.0118 95 N12 2pz 0.0000 0.0010 -0.0001 0.0000 0.0012 0.0013 0.0042 0.0006 -0.0199 -0.0050 96 N12 2pz -0.0001 -0.0015 0.0009 -0.0003 0.0010 0.0046 0.0018 0.0003 -0.0190 -0.0025 97 N3 1s 0.0000 0.0004 0.0000 0.0001 0.0010 -0.0003 -0.0010 -0.0001 0.0030 -0.0002 98 N3 2px 0.0000 -0.0001 0.0000 0.0000 0.0013 -0.0009 -0.0016 -0.0003 0.0074 -0.0008 99 N3 2px -0.0002 -0.0024 0.0009 -0.0002 -0.0004 0.0020 -0.0007 -0.0006 0.0001 -0.0005 100 N3 2pz 0.0001 0.0011 0.0000 0.0000 -0.0013 0.0003 0.0031 0.0008 -0.0143 0.0010 101 N3 2pz 0.0002 -0.0008 0.0002 0.0003 -0.0031 0.0021 0.0030 0.0016 -0.0153 -0.0011 102 N45 1s 0.0015 0.0001 -0.0019 -0.0012 0.0000 0.0002 -0.0021 -0.0007 0.0230 0.0101 103 N45 2px 0.0001 -0.0004 0.0012 0.0006 0.0000 0.0001 0.0033 0.0015 -0.0540 -0.0247 104 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-0.0001 13 FE1 2pz 0.0197 -0.0002 -0.0298 -0.0001 0.0092 0.0580 0.0231 0.0000 0.0099 -0.0007 14 FE1 2pz -0.0035 -0.0024 -0.0398 -0.0014 0.0092 0.0642 0.0283 0.0003 0.0027 0.0020 15 FE1 2pz 0.1319 0.0044 0.0670 0.0037 -0.0422 -0.3057 -0.1121 0.0031 0.0694 -0.0441 16 FE1 2pz 0.0892 0.0503 0.1221 0.0080 0.0185 -0.0630 -0.1287 -0.0108 -0.0098 -0.0166 17 FE1 3d0 -0.0432 -0.0121 -0.0632 -0.0307 -0.0052 -0.0786 -0.0512 0.0019 -0.8159 0.0174 18 FE1 3d0 -0.0270 -0.0062 -0.0208 -0.0120 -0.0022 -0.0223 -0.0128 0.0009 -0.3310 0.0152 19 FE1 3d0 -0.1550 0.0367 0.0580 0.0038 0.0621 0.2156 -0.0163 -0.0101 -0.0930 0.0129 20 FE1 3d1+ 0.0034 0.0068 0.0072 0.0351 -0.0184 -0.0137 0.0451 0.0090 0.0760 -0.0120 21 FE1 3d1+ 0.0018 0.0040 0.0092 0.0193 -0.0224 -0.0219 0.0574 0.0010 0.0279 -0.0048 22 FE1 3d1+ -0.0047 0.0555 0.0018 -0.0110 -0.1545 -0.0700 0.2165 -0.0447 -0.0123 0.0022 23 FE1 3d2+ -0.0009 0.0068 -0.0042 -0.0323 0.0494 -0.0007 -0.0217 0.0254 -0.0268 -0.0005 24 FE1 3d2+ 0.0001 0.0038 -0.0046 -0.0150 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-0.2115 48 FE2 3d0 0.1560 -0.0320 0.0271 0.0097 0.0040 -0.1739 -0.0095 0.0276 -0.0027 -0.0050 49 FE2 3d1+ -0.0034 0.0718 -0.0046 0.0492 -0.0588 0.0119 -0.0108 0.7281 -0.0003 -0.1489 50 FE2 3d1+ -0.0039 0.0835 -0.0038 0.0215 -0.0550 0.0105 -0.0098 0.1468 -0.0007 -0.0344 51 FE2 3d1+ -0.0024 0.1955 -0.0208 -0.0114 -0.1550 -0.0168 0.0580 -0.1082 -0.0015 0.0055 52 FE2 3d2+ -0.0024 0.0702 -0.0070 0.0759 0.0160 -0.0165 0.0320 0.5507 0.0012 0.2001 53 FE2 3d2+ -0.0011 0.0711 -0.0069 0.0407 0.0013 -0.0124 0.0240 0.1093 -0.0010 0.0449 54 FE2 3d2+ -0.0159 0.0511 0.0066 0.0607 0.0429 0.0415 -0.0944 -0.0490 -0.0020 -0.0010 55 FE2 4f0 0.0001 0.0010 0.0013 0.0000 0.0000 0.0014 0.0003 -0.0002 -0.0017 0.0009 56 FE2 4f1+ -0.0002 -0.0012 0.0003 -0.0007 0.0006 0.0001 0.0000 -0.0005 0.0001 0.0001 57 FE2 4f2+ -0.0005 -0.0005 0.0003 0.0017 0.0018 -0.0005 0.0011 -0.0010 0.0000 -0.0002 58 FE2 4f3+ -0.0001 -0.0001 -0.0014 -0.0001 -0.0003 -0.0013 -0.0005 0.0000 0.0005 -0.0002 59 H1 1s -0.0326 0.0115 0.0095 0.0101 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-0.0004 -0.0006 27 FE1 4f1+ -0.0001 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 28 FE1 4f2+ 0.0005 -0.0001 -0.0003 0.0000 -0.0001 0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0000 0.0001 -0.0001 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0003 0.0000 30 FE2 1s 0.0000 0.0007 0.0000 0.0177 0.0130 0.0004 -0.0123 0.0008 -0.0146 -0.0331 31 FE2 1s 0.0000 0.0015 -0.0001 0.0438 0.0291 0.0004 -0.0231 0.0023 -0.0329 -0.0782 32 FE2 1s -0.0007 0.0018 0.0000 0.0251 0.0287 0.0035 -0.0450 0.0004 -0.0343 -0.0636 33 FE2 1s 0.0119 -0.0126 -0.0015 -0.2820 -0.1628 0.0076 0.1597 -0.0207 0.2894 0.5115 34 FE2 1s -0.0417 -0.0299 0.0103 1.4762 -1.6589 0.4413 -1.4035 -0.3197 -2.7604 2.5475 35 FE2 1s -0.0043 -0.0031 0.0014 -0.5166 -0.1472 0.0140 1.0766 0.0821 -3.9456 0.3055 36 FE2 2px 0.0001 0.0005 0.0008 -0.0001 0.0004 0.0036 -0.0001 0.0000 0.0003 0.0000 37 FE2 2px 0.0005 0.0037 0.0058 -0.0009 0.0031 0.0262 -0.0010 0.0002 0.0025 -0.0001 38 FE2 2px -0.0009 -0.0016 0.0011 -0.0018 0.0013 -0.0046 -0.0048 0.0115 0.0008 0.0005 39 FE2 2px 0.0345 -0.0046 -0.0216 0.0363 -0.0236 0.1425 0.0955 -0.2246 -0.0170 -0.0324 40 FE2 2px -0.0068 0.0035 0.0066 -0.0511 0.0259 -1.7142 -0.0182 -1.3695 -0.0077 0.0291 41 FE2 2pz 0.0001 -0.0001 0.0000 -0.0020 0.0022 -0.0001 -0.0012 -0.0003 0.0007 -0.0007 42 FE2 2pz 0.0010 -0.0006 0.0000 -0.0143 0.0158 -0.0011 -0.0087 -0.0023 0.0049 -0.0051 43 FE2 2pz 0.0000 0.0018 -0.0002 0.0322 -0.0013 -0.0024 0.0136 0.0004 -0.0186 -0.0301 44 FE2 2pz 0.0095 -0.0150 0.0012 -0.3589 0.0991 0.0370 -0.2776 0.0047 0.1640 0.2742 45 FE2 2pz -0.0055 -0.0075 0.0015 1.3021 -1.3203 0.0306 0.7954 0.0183 -1.9359 0.6096 46 FE2 3d0 0.0056 -0.2487 0.0013 0.0187 -0.0144 -0.0007 0.0156 0.0005 -0.0200 0.0017 47 FE2 3d0 0.0002 -0.0607 0.0000 -0.0005 0.0034 0.0011 0.0127 -0.0030 0.0000 0.0048 48 FE2 3d0 0.0151 0.0076 0.0044 -0.1511 0.1201 -0.0727 0.0492 0.1145 0.2385 -0.0960 49 FE2 3d1+ 0.0129 0.5274 0.0278 0.0014 -0.0021 -0.0181 0.0021 -0.0212 -0.0031 0.0019 50 FE2 3d1+ 0.0034 0.1203 0.0027 0.0001 0.0010 0.0140 0.0005 -0.0041 0.0005 -0.0036 51 FE2 3d1+ 0.0391 -0.0245 -0.0183 -0.0184 0.0148 -0.2469 0.0386 -0.2449 0.0336 -0.0173 52 FE2 3d2+ -0.0174 -0.6963 0.0056 0.0009 0.0000 0.0097 0.0015 -0.0061 0.0002 0.0047 53 FE2 3d2+ 0.0013 -0.1587 0.0000 -0.0030 0.0047 0.0109 -0.0001 0.0072 0.0043 -0.0058 54 FE2 3d2+ -0.0346 0.0159 0.0031 0.0251 -0.0420 -0.1464 0.0005 -0.1753 -0.0428 0.0924 55 FE2 4f0 -0.0001 0.0002 0.0000 -0.0002 -0.0006 -0.0001 0.0007 -0.0001 -0.0002 0.0009 56 FE2 4f1+ -0.0001 -0.0005 0.0003 0.0000 0.0000 -0.0003 -0.0001 -0.0001 -0.0001 -0.0003 57 FE2 4f2+ -0.0001 0.0009 0.0000 -0.0001 0.0000 0.0004 0.0001 0.0006 0.0000 0.0001 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 0.0000 -0.0005 59 H1 1s 0.0204 0.0027 0.0025 -0.0076 -0.0180 -0.0041 0.0195 0.0083 0.0172 0.0349 60 H1 1s 0.0377 0.0026 -0.0016 0.0371 0.0601 -0.0627 -0.0437 0.0039 -0.0682 -0.1531 61 H23 1s -0.0238 -0.0107 -0.0025 -0.0165 -0.0320 0.0034 0.0363 -0.0048 0.0316 0.0754 62 H23 1s -0.0392 -0.0034 0.0019 0.1007 0.0682 0.0368 -0.0120 -0.0042 -0.1302 -0.3163 63 O1 1s 0.0406 0.0016 -0.0059 -0.0238 -0.0411 -0.0341 0.0308 0.0237 0.0227 0.0516 64 O1 1s -0.0675 0.0061 0.0152 0.0819 0.1326 0.1819 -0.0838 -0.1052 -0.0829 -0.2109 65 O1 2px 0.0456 0.0051 -0.0003 0.0180 0.0238 0.0505 -0.0070 -0.0396 -0.0145 -0.0109 66 O1 2px 0.0560 0.0041 -0.0010 -0.0112 0.0252 0.1037 -0.0342 -0.0738 -0.0074 0.0122 67 O1 2px 0.0041 0.0000 0.0030 -0.1463 -0.1980 0.3729 0.1489 -0.0747 0.2312 0.5118 68 O1 2pz -0.0600 -0.0094 0.0329 -0.0195 0.0056 -0.0396 0.0295 -0.0480 0.0034 0.0210 69 O1 2pz -0.0627 -0.0103 0.0321 -0.0247 -0.0004 -0.0524 0.0576 -0.0624 0.0130 0.0433 70 O1 2pz -0.0713 0.0050 0.0170 0.1859 -0.1541 -0.1453 -0.1753 -0.5334 -0.2724 0.0300 71 O1 3d0 -0.0008 -0.0003 -0.0013 -0.0008 -0.0004 -0.0037 -0.0019 0.0018 -0.0006 0.0001 72 O1 3d1+ -0.0030 0.0003 0.0006 0.0011 -0.0012 0.0006 -0.0007 0.0014 -0.0008 0.0000 73 O1 3d2+ 0.0018 0.0003 0.0002 0.0013 0.0020 0.0032 -0.0010 -0.0021 -0.0005 -0.0008 74 O23 1s -0.0421 -0.0053 0.0064 -0.0449 -0.0764 0.0318 0.0640 -0.0170 0.0408 0.1144 75 O23 1s 0.0738 0.0034 -0.0173 0.1548 0.2300 -0.1719 -0.2240 0.0857 -0.1794 -0.4162 76 O23 2px 0.0061 -0.0831 -0.0722 -0.0141 -0.0063 0.0879 0.0126 -0.0572 0.0104 -0.0091 77 O23 2px 0.0104 -0.0768 -0.0748 0.0138 0.0012 0.0489 0.0326 -0.0404 0.0004 -0.0566 78 O23 2px -0.0519 -0.0074 -0.0069 0.2566 0.0159 0.6049 0.1941 -0.2501 -0.2124 -0.2873 79 O23 2py 0.0540 0.0708 0.0407 -0.0259 -0.0426 0.0104 0.0338 -0.0058 0.0231 0.0576 80 O23 2py 0.0689 0.0699 0.0390 0.0308 -0.0395 0.0736 0.1137 -0.0448 0.0132 0.0108 81 O23 2py 0.0481 0.0092 0.0018 0.2860 0.3559 0.0002 -0.0698 0.0502 -0.3102 -1.3385 82 O23 2pz 0.0477 0.0421 -0.0352 -0.0398 0.0139 0.0318 0.0578 0.0491 0.0193 0.0399 83 O23 2pz 0.0502 0.0391 -0.0363 -0.0553 0.0101 0.0314 0.0908 0.0617 0.0346 0.0764 84 O23 2pz 0.0231 -0.0173 -0.0159 0.2906 -0.2496 0.4962 -0.4296 0.3352 -0.3994 0.0796 85 O23 3d2- -0.0016 -0.0003 0.0009 0.0019 0.0028 -0.0039 -0.0027 0.0022 -0.0007 -0.0018 86 O23 3d1- -0.0027 0.0000 -0.0007 -0.0018 0.0019 -0.0003 -0.0003 0.0004 0.0003 0.0002 87 O23 3d0 0.0014 0.0005 0.0014 -0.0013 -0.0003 0.0040 -0.0028 -0.0023 -0.0010 0.0009 88 O23 3d1+ -0.0010 0.0000 0.0022 -0.0012 0.0011 0.0010 0.0004 0.0029 0.0008 0.0000 89 O23 3d2+ 0.0016 0.0010 0.0021 -0.0012 -0.0017 -0.0006 0.0014 0.0005 0.0006 -0.0001 90 N12 1s 0.0105 0.0001 -0.0018 0.0089 0.0310 0.0044 0.0248 -0.0050 0.0129 -0.0356 91 N12 2px -0.0355 0.0001 -0.0017 -0.0106 -0.0190 -0.0227 0.0049 0.0643 0.0072 0.0278 92 N12 2px -0.0825 0.0008 0.0229 0.0034 0.0115 -0.0021 0.0524 -0.0063 0.0429 -0.0148 93 N12 2py -0.0543 -0.0001 0.0175 -0.0172 -0.0302 -0.0004 0.0254 -0.0404 0.0125 0.0724 94 N12 2py -0.0923 -0.0042 0.0132 0.0094 -0.0182 0.0296 0.1478 -0.1410 0.0860 0.1548 95 N12 2pz -0.0474 0.0005 0.0062 -0.0053 -0.0455 0.0070 -0.0736 -0.0234 -0.0785 0.0918 96 N12 2pz -0.0803 0.0039 0.0166 -0.0134 -0.0130 0.0035 -0.0334 -0.0761 -0.0778 0.0834 97 N3 1s -0.0116 -0.0015 0.0025 0.0045 0.0132 -0.0079 0.0065 0.0096 0.0036 -0.0160 98 N3 2px -0.0274 -0.0041 0.0106 0.0071 -0.0031 -0.0079 -0.0377 0.0012 -0.0326 0.0146 99 N3 2px -0.0686 -0.0035 0.0157 -0.0068 -0.0361 0.0159 -0.0860 -0.1461 -0.0917 0.0639 100 N3 2pz 0.0764 0.0075 -0.0181 -0.0108 -0.0200 0.0137 0.0038 0.0072 -0.0089 0.0538 101 N3 2pz 0.1335 0.0079 -0.0334 -0.0243 -0.0023 0.0087 0.0497 0.0720 0.0262 0.0683 102 N45 1s -0.0007 0.0031 0.0017 0.0455 0.0001 0.0140 0.0081 0.0052 -0.0239 -0.0404 103 N45 2px 0.0027 -0.0112 -0.0045 -0.0171 -0.0261 -0.1010 0.0211 -0.0364 0.0081 0.0298 104 N45 2px 0.0162 -0.0118 -0.0085 0.0317 -0.0551 -0.1094 0.1176 -0.0363 -0.0045 -0.0238 105 N45 2py 0.0015 -0.0097 -0.0065 -0.0286 -0.0382 0.0456 0.0400 0.0447 0.0344 0.0993 106 N45 2py -0.0041 -0.0080 -0.0057 0.0701 -0.1079 0.1299 0.1787 0.1455 0.0153 0.1719 107 N45 2pz -0.0015 0.0134 0.0048 0.0958 -0.0416 -0.0056 0.0750 0.0168 -0.1106 -0.0619 108 N45 2pz -0.0066 0.0162 0.0123 0.0389 0.0592 -0.0401 -0.0416 0.0691 -0.1706 -0.2362 109 N6 1s 0.0004 -0.0017 -0.0018 0.0230 -0.0016 -0.0152 0.0040 -0.0002 -0.0137 -0.0194 110 N6 2px 0.0008 -0.0080 -0.0082 0.0176 0.0203 -0.0061 -0.0237 0.0173 -0.0199 -0.0481 111 N6 2px -0.0016 -0.0112 -0.0111 -0.0177 0.0437 0.1127 -0.1002 0.0566 -0.0312 -0.0568 112 N6 2pz 0.0003 -0.0067 -0.0049 0.0491 -0.0230 0.0001 0.0441 0.0007 -0.0549 -0.0399 113 N6 2pz 0.0081 -0.0090 -0.0077 0.0282 0.0091 0.0402 0.0314 0.0148 -0.0762 -0.1153 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0769 -0.0556 -0.0405 -0.0292 -0.0253 -0.0204 -0.0051 0.0069 0.0115 0.0342 1 FE1 1s -0.0024 -0.0017 -0.0019 -0.0030 -0.0050 -0.0081 -0.0027 0.0172 0.0166 -0.0016 2 FE1 1s -0.0051 -0.0033 -0.0008 -0.0041 -0.0114 -0.0174 -0.0014 0.0404 0.0162 0.0051 3 FE1 1s -0.0066 -0.0057 -0.0181 -0.0172 -0.0085 -0.0188 -0.0221 0.0328 0.1190 -0.0373 4 FE1 1s 0.1283 -0.0020 0.3964 0.0352 -0.5963 -0.0859 -0.3787 0.6627 -2.0731 0.5730 5 FE1 1s 0.1764 0.2736 3.7848 0.2463 2.6411 0.3229 0.2625 -4.9943 -1.0701 -2.6307 6 FE1 1s -0.2264 0.2956 1.9042 0.3232 0.5704 0.2117 0.5492 -1.7133 -0.9058 -0.5708 7 FE1 2px -0.0024 0.0001 0.0006 -0.0007 0.0012 0.0028 0.0014 0.0007 -0.0002 -0.0015 8 FE1 2px -0.0170 0.0007 0.0042 -0.0054 0.0089 0.0200 0.0102 0.0049 -0.0014 -0.0110 9 FE1 2px -0.0196 -0.0034 0.0022 -0.0158 -0.0010 0.0084 -0.0029 -0.0113 -0.0077 0.0066 10 FE1 2px 0.5048 -0.1271 -0.0246 0.4016 -0.0414 0.1151 0.0928 0.0482 0.0243 -0.0452 11 FE1 2px -0.1286 1.1411 0.0430 0.2564 0.4468 0.4988 0.3406 1.0806 0.3025 -1.0292 12 FE1 2pz 0.0008 -0.0008 0.0000 -0.0005 0.0007 -0.0031 -0.0039 0.0082 -0.0039 -0.0008 13 FE1 2pz 0.0057 -0.0054 0.0002 -0.0037 0.0052 -0.0226 -0.0285 0.0597 -0.0284 -0.0057 14 FE1 2pz 0.0090 -0.0049 0.0064 0.0070 0.0397 -0.0192 -0.0170 -0.0157 0.0052 -0.0143 15 FE1 2pz -0.0834 0.0210 -0.3313 -0.1529 -0.1936 0.2609 0.5681 0.3260 0.6487 0.1580 16 FE1 2pz 0.1977 -0.3147 -1.2762 -0.3025 -1.1672 -0.4492 -1.2835 3.5117 0.7266 1.4497 17 FE1 3d0 -0.0038 0.0002 0.0039 -0.0022 -0.0317 -0.0097 -0.0736 0.0274 0.0849 0.0163 18 FE1 3d0 -0.0030 0.0013 0.0212 -0.0014 -0.0274 -0.0084 -0.0861 0.0063 -0.0030 -0.0161 19 FE1 3d0 -0.0149 0.0325 -0.3230 0.3022 0.4779 -0.1102 0.4415 -0.9695 0.0556 0.0994 20 FE1 3d1+ 0.0150 -0.0243 0.0024 0.0212 0.0114 0.0629 0.0041 -0.0071 -0.0080 0.0074 21 FE1 3d1+ -0.0149 0.0033 0.0018 0.0089 0.0204 0.0407 0.0024 0.0037 0.0025 0.0040 22 FE1 3d1+ -0.1507 -0.0236 -0.0221 0.0001 -0.3240 -0.2063 -0.1556 -0.2635 -0.1875 0.2192 23 FE1 3d2+ -0.0139 0.0156 -0.0017 0.0045 0.0212 0.0390 -0.0118 0.0244 0.0113 -0.0113 24 FE1 3d2+ 0.0165 -0.0237 0.0021 -0.0024 0.0308 0.0304 0.0038 0.0241 0.0205 -0.0131 25 FE1 3d2+ -0.3264 0.5200 -0.0378 0.3055 -0.3508 -0.1189 -0.1357 -0.1198 -0.2208 0.1331 26 FE1 4f0 -0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0010 0.0021 -0.0006 0.0007 0.0006 27 FE1 4f1+ 0.0004 -0.0006 0.0000 -0.0003 -0.0002 -0.0003 0.0004 0.0003 -0.0001 -0.0011 28 FE1 4f2+ 0.0003 0.0002 -0.0001 -0.0007 -0.0002 -0.0014 -0.0001 -0.0008 0.0002 0.0008 29 FE1 4f3+ 0.0001 -0.0001 0.0005 -0.0002 -0.0005 -0.0002 0.0008 0.0000 -0.0012 0.0002 30 FE2 1s -0.0002 -0.0014 0.0082 0.0096 0.0358 -0.0034 0.0399 0.0133 0.0484 0.0939 31 FE2 1s -0.0019 -0.0035 0.0117 0.0212 0.0822 -0.0089 0.0797 0.0289 0.0894 0.1965 32 FE2 1s 0.0060 -0.0017 0.0477 0.0259 0.0845 -0.0049 0.1404 0.0366 0.2002 0.2976 33 FE2 1s 0.0400 -0.0337 -0.2430 0.0617 0.0846 -0.3374 -1.5545 -0.1515 -2.5056 -2.2140 34 FE2 1s 0.3013 -0.4019 -3.3815 -0.1820 -1.6608 -0.5699 0.3379 5.0984 4.2467 3.8975 35 FE2 1s -0.0738 -0.2220 -2.1101 -0.3715 -0.9757 0.0172 -0.4362 1.4969 0.5068 0.3279 36 FE2 2px -0.0020 -0.0001 0.0000 -0.0027 0.0044 0.0038 0.0011 0.0035 0.0022 -0.0049 37 FE2 2px -0.0149 -0.0005 -0.0003 -0.0200 0.0321 0.0281 0.0082 0.0257 0.0163 -0.0365 38 FE2 2px -0.0067 0.0057 -0.0010 0.0110 0.0171 0.0189 0.0075 0.0196 0.0082 -0.0242 39 FE2 2px 0.3508 -0.3380 0.0125 -0.1399 -0.3722 -0.3317 -0.1860 -0.4822 -0.1999 0.5778 40 FE2 2px -1.0971 -0.4420 0.1152 -1.5067 0.7160 -0.3032 0.1797 0.0199 0.2684 -0.1690 41 FE2 2pz -0.0014 0.0006 -0.0023 -0.0028 -0.0103 0.0038 0.0005 -0.0030 0.0027 -0.0052 42 FE2 2pz -0.0100 0.0048 -0.0167 -0.0204 -0.0759 0.0282 0.0040 -0.0219 0.0203 -0.0384 43 FE2 2pz -0.0085 0.0038 -0.0034 0.0006 -0.0129 0.0065 -0.0109 -0.0435 -0.0286 -0.0188 44 FE2 2pz 0.1769 -0.1000 0.1196 0.0927 0.6564 -0.2896 0.0740 1.1732 0.2009 0.7839 45 FE2 2pz -0.1330 -0.1716 -2.9324 -0.6892 -2.0490 0.4262 0.7006 2.1400 1.4270 0.9223 46 FE2 3d0 0.0021 0.0039 0.0682 0.0058 -0.0103 0.0002 -0.0223 -0.0263 0.0244 -0.0006 47 FE2 3d0 -0.0026 0.0056 0.0345 -0.0013 -0.0686 -0.0006 -0.0492 0.0100 -0.0473 -0.0155 48 FE2 3d0 0.0620 -0.1275 -0.4924 -0.2791 0.8121 0.1768 1.1044 0.9912 0.8480 0.3580 49 FE2 3d1+ -0.0012 0.0495 -0.0018 0.0059 -0.0062 -0.0126 -0.0043 -0.0049 -0.0058 0.0129 50 FE2 3d1+ 0.0338 0.0028 -0.0041 0.0101 0.0019 0.0045 0.0011 0.0013 0.0039 -0.0117 51 FE2 3d1+ -0.0318 -0.3134 0.0582 -0.2679 -0.0183 -0.0147 0.0910 0.0475 0.0640 -0.1039 52 FE2 3d2+ -0.0441 -0.0304 0.0060 -0.0105 0.0001 -0.0071 0.0064 0.0033 -0.0004 -0.0032 53 FE2 3d2+ 0.0176 -0.0290 0.0052 -0.0037 0.0016 0.0109 0.0102 0.0106 0.0084 -0.0099 54 FE2 3d2+ -0.3943 0.3219 -0.0716 0.0641 -0.0097 -0.2477 -0.1476 -0.2188 -0.0757 0.2145 55 FE2 4f0 0.0008 0.0004 0.0021 0.0004 -0.0007 -0.0003 -0.0013 0.0003 -0.0015 -0.0007 56 FE2 4f1+ 0.0012 0.0005 0.0002 -0.0016 0.0014 0.0010 -0.0002 0.0003 0.0001 0.0002 57 FE2 4f2+ -0.0012 -0.0014 0.0006 -0.0013 0.0009 0.0007 -0.0003 0.0000 0.0002 -0.0001 58 FE2 4f3+ 0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 0.0001 0.0000 -0.0009 0.0007 59 H1 1s 0.0308 -0.0490 -0.0141 0.0069 0.0122 0.0136 -0.0229 0.0117 -0.0805 -0.0111 60 H1 1s -0.3011 0.2828 0.0453 -0.1429 0.1421 -0.0942 -0.0882 0.1614 -0.2318 -0.2158 61 H23 1s -0.0083 0.0398 -0.0243 -0.0005 0.0464 -0.0513 -0.0048 0.0489 -0.1289 -0.0513 62 H23 1s 0.2212 -0.2668 0.0532 0.1223 -0.1198 0.0417 -0.3043 0.0513 -0.5829 -0.2937 63 O1 1s 0.0465 -0.0390 0.0007 0.0277 -0.0155 -0.0121 -0.0467 -0.0181 -0.0437 -0.0038 64 O1 1s -0.0516 0.0370 0.0149 -0.0421 0.0534 0.0553 0.1222 0.0702 0.1409 0.0247 65 O1 2px -0.0781 0.1169 0.0253 -0.0209 -0.0417 -0.0460 -0.0145 -0.0210 0.0617 -0.0634 66 O1 2px -0.0314 0.1280 0.0296 -0.0110 -0.0385 -0.0805 0.0332 -0.0538 0.1823 -0.0592 67 O1 2px 1.5532 -1.5904 -0.1704 0.7637 -0.0745 0.2490 -0.2892 -0.2017 -0.8671 0.8664 68 O1 2pz 0.0163 0.0186 0.0547 0.0502 -0.0925 0.0301 0.0212 0.0504 -0.0414 -0.0556 69 O1 2pz 0.0155 0.0184 0.0837 0.0443 -0.2203 0.0474 0.0158 0.0833 -0.0920 -0.0529 70 O1 2pz -0.2279 -0.3216 -0.4092 -0.3363 0.6881 -0.7241 -0.5140 -1.1882 0.1547 0.3403 71 O1 3d0 0.0020 0.0016 0.0002 0.0014 -0.0023 -0.0029 -0.0005 -0.0033 0.0013 0.0027 72 O1 3d1+ -0.0003 -0.0010 -0.0014 -0.0003 0.0025 -0.0024 -0.0040 -0.0063 -0.0026 -0.0051 73 O1 3d2+ -0.0016 0.0017 -0.0014 -0.0028 0.0028 -0.0005 -0.0003 0.0035 -0.0090 -0.0052 74 O23 1s -0.0175 0.0350 0.0119 -0.0238 0.0426 -0.0140 -0.0444 0.0316 -0.0532 -0.0979 75 O23 1s -0.0484 -0.0213 0.0149 0.0575 -0.1247 0.0266 0.0919 -0.0846 0.1279 0.4043 76 O23 2px 0.0843 0.0388 -0.0179 -0.0911 0.1248 -0.0452 0.1040 0.0950 0.0033 -0.0485 77 O23 2px 0.1150 0.0462 -0.0146 -0.1393 0.1739 -0.0781 0.1326 0.1732 -0.0570 -0.1297 78 O23 2px 0.1047 -0.1746 -0.1328 1.2965 -1.9680 0.2489 -1.0463 -1.6473 -0.3935 1.1270 79 O23 2py -0.1091 0.0914 -0.0393 0.0488 0.0563 -0.0869 0.0493 0.0545 -0.0824 0.1230 80 O23 2py -0.0935 0.1105 -0.0361 0.0736 -0.0432 -0.1285 -0.0035 0.0771 -0.2806 0.1665 81 O23 2py 1.1780 -1.4752 0.2162 -0.2076 -0.7996 0.9597 0.0157 -0.5958 1.0957 -0.7147 82 O23 2pz -0.0128 -0.0103 0.1083 -0.1191 -0.1383 0.0085 -0.0119 0.0392 -0.0657 -0.0473 83 O23 2pz -0.0127 0.0001 0.1677 -0.1890 -0.3024 0.0573 -0.0104 0.1061 -0.1256 -0.0358 84 O23 2pz 0.1564 0.3788 -0.8673 1.6263 0.8890 -0.3437 -0.5064 -0.9019 0.2633 -0.8788 85 O23 3d2- 0.0032 -0.0037 -0.0029 0.0028 0.0000 -0.0024 -0.0018 0.0020 -0.0163 -0.0037 86 O23 3d1- -0.0016 -0.0035 0.0036 -0.0020 -0.0057 -0.0009 0.0085 0.0059 0.0025 0.0142 87 O23 3d0 -0.0022 -0.0012 0.0015 -0.0011 0.0011 0.0049 0.0005 -0.0011 0.0041 -0.0009 88 O23 3d1+ 0.0027 0.0045 0.0009 -0.0032 -0.0008 0.0067 0.0000 0.0036 0.0022 0.0105 89 O23 3d2+ 0.0033 -0.0022 0.0017 -0.0016 -0.0003 -0.0011 0.0022 -0.0010 0.0107 0.0020 90 N12 1s -0.0060 -0.0026 0.0040 -0.0009 -0.0142 -0.0021 0.0013 0.0661 -0.0311 0.0109 91 N12 2px 0.0564 -0.0164 -0.0163 -0.0763 -0.0381 -0.2189 -0.0288 -0.1588 0.0262 0.0984 92 N12 2px 0.2994 -0.2130 -0.0972 -0.1977 -0.0164 -0.6017 0.0339 -0.4725 0.1487 0.3556 93 N12 2py -0.0190 0.0030 -0.0256 0.0873 0.0602 0.1467 -0.1103 -0.0661 0.0521 0.0384 94 N12 2py -0.1455 0.1346 -0.1837 0.3682 0.0930 0.3986 -0.2741 -0.2538 0.1097 0.2859 95 N12 2pz 0.0333 -0.0208 0.0438 -0.0353 -0.0129 -0.0115 0.2356 -0.1655 -0.0889 -0.1005 96 N12 2pz 0.0822 -0.0583 0.1446 -0.1251 -0.0766 0.0036 0.6223 -0.4417 -0.2145 -0.4482 97 N3 1s -0.0003 0.0017 0.0016 -0.0051 -0.0113 -0.0083 -0.0034 0.0244 -0.0184 0.0153 98 N3 2px -0.0152 0.0152 0.0166 0.0211 -0.0077 0.0875 0.0413 -0.0820 -0.0606 0.1062 99 N3 2px -0.0005 0.0234 0.0898 0.0854 -0.1024 0.2306 0.0222 -0.2710 -0.2163 0.3411 100 N3 2pz -0.0148 0.0311 0.0055 0.0167 0.0395 0.0734 0.0598 -0.0855 -0.0075 -0.0210 101 N3 2pz -0.0741 0.1017 0.0358 0.0284 0.0279 0.2102 0.1123 -0.2219 -0.0288 -0.0721 102 N45 1s -0.0017 -0.0110 -0.0009 0.0137 0.0746 -0.0116 0.0069 0.0042 -0.0163 0.0251 103 N45 2px 0.1907 0.1709 0.0308 0.1995 -0.1084 -0.0597 0.0301 0.0224 0.0299 -0.0962 104 N45 2px 0.7114 0.3812 0.0809 0.5669 -0.2826 -0.1371 0.1805 0.0582 0.0994 -0.3462 105 N45 2py -0.1090 -0.1372 0.0924 0.0193 -0.0914 -0.0076 -0.0188 0.0054 0.0121 -0.1298 106 N45 2py -0.4418 -0.3245 0.1851 0.0100 -0.1289 -0.0664 -0.0199 -0.0992 -0.0352 -0.3894 107 N45 2pz -0.0687 -0.0764 0.2643 0.1439 0.1734 -0.1080 0.0388 0.0234 0.0739 0.0412 108 N45 2pz -0.1295 -0.2785 0.6832 0.5331 1.3215 -0.4064 0.5233 0.4319 0.6602 0.2042 109 N6 1s 0.0025 0.0062 0.0002 0.0138 0.0227 -0.0152 -0.0025 -0.0078 -0.0199 0.0309 110 N6 2px -0.0098 -0.0371 -0.0417 0.1620 -0.0011 -0.0714 0.0581 0.0050 0.0068 0.0577 111 N6 2px -0.0212 -0.0848 -0.0947 0.5189 -0.1374 -0.3118 0.0746 -0.0466 -0.0195 0.3664 112 N6 2pz 0.0956 0.0776 0.1199 -0.0724 0.0915 0.0405 -0.0622 -0.0308 -0.0113 0.0807 113 N6 2pz 0.2925 0.1929 0.3140 -0.2412 0.5102 0.0790 -0.0760 -0.0114 0.0637 0.4435 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0489 0.0756 0.0875 0.1146 0.1206 0.1554 0.1590 0.1947 0.2037 0.2178 1 FE1 1s -0.0344 -0.0098 0.0661 0.0003 -0.0804 -0.0173 0.0346 -0.0063 -0.0102 -0.0074 2 FE1 1s -0.0676 -0.0191 0.1265 0.0095 -0.1581 -0.0156 0.0475 0.0027 -0.0138 -0.0124 3 FE1 1s -0.1104 -0.0371 0.2384 -0.0412 -0.2671 -0.1430 0.2118 -0.0852 -0.0618 -0.0352 4 FE1 1s 0.7454 0.7916 -1.8535 1.2413 0.2547 2.0767 -2.5897 0.2313 0.4247 0.1797 5 FE1 1s -1.4985 4.5796 -5.0412 4.8451 -6.7890 -3.3235 5.9802 3.8666 -2.9989 -2.3296 6 FE1 1s -0.1798 0.5300 -0.5283 0.4988 -0.4198 -0.2430 0.4968 0.3294 -0.0525 -0.1050 7 FE1 2px 0.0020 0.0046 0.0028 0.0029 -0.0005 -0.0135 -0.0097 -0.0024 0.0057 -0.0005 8 FE1 2px 0.0147 0.0331 0.0206 0.0209 -0.0035 -0.0983 -0.0707 -0.0178 0.0414 -0.0038 9 FE1 2px 0.0123 0.0321 0.0294 0.0273 0.0050 -0.0746 -0.0544 -0.0121 0.0440 -0.0198 10 FE1 2px -0.1896 -0.8075 -0.6458 -0.3890 -0.2060 0.9817 0.7744 0.0913 -0.6982 0.3169 11 FE1 2px -0.4010 0.3627 -0.6774 -0.6437 -0.4163 -0.7231 -0.5984 0.1718 -0.0136 -0.4912 12 FE1 2pz -0.0007 -0.0004 0.0026 -0.0021 0.0005 -0.0078 0.0121 0.0004 0.0005 -0.0005 13 FE1 2pz -0.0048 -0.0028 0.0186 -0.0156 0.0040 -0.0568 0.0877 0.0028 0.0039 -0.0034 14 FE1 2pz -0.0210 0.0150 -0.0014 0.0100 -0.0250 -0.0570 0.0886 0.0405 0.0125 -0.0064 15 FE1 2pz 0.3367 -0.6522 0.1029 -0.8477 1.7329 0.5038 -1.1642 -0.7418 -0.3835 0.2124 16 FE1 2pz 0.6560 -1.5378 1.5852 -1.4534 1.5362 0.7857 -1.5327 -1.2499 0.5609 0.5000 17 FE1 3d0 -0.0078 0.0187 -0.0206 0.0267 -0.0521 0.0337 -0.0370 -0.0933 -0.0264 -0.0061 18 FE1 3d0 0.0099 0.0556 -0.0706 0.0505 -0.0549 0.0259 -0.0236 -0.1251 -0.0299 -0.0056 19 FE1 3d0 -0.4797 -0.2434 0.9554 -0.0407 -0.2527 -0.2150 0.5495 3.1835 1.3768 0.1154 20 FE1 3d1+ 0.0188 -0.0004 0.0014 -0.0052 -0.0042 -0.0480 -0.0261 -0.0045 -0.0056 -0.0307 21 FE1 3d1+ 0.0204 0.0093 0.0000 -0.0297 -0.0080 0.0210 0.0262 -0.0020 -0.0486 -0.0243 22 FE1 3d1+ -0.2892 -0.0689 -0.0134 0.0852 0.0922 0.1495 -0.0440 -0.0320 0.2759 -0.3323 23 FE1 3d2+ 0.0077 0.0156 0.0023 0.0017 0.0011 0.0218 0.0237 0.0049 -0.0499 -0.0032 24 FE1 3d2+ 0.0271 0.0110 0.0057 0.0208 -0.0009 -0.0211 0.0085 0.0050 -0.0469 0.0465 25 FE1 3d2+ -0.5387 -0.1571 -0.1291 -0.1598 0.0337 -0.1151 -0.3720 0.0977 0.7277 -0.1304 26 FE1 4f0 -0.0013 0.0009 0.0003 0.0010 -0.0017 0.0010 0.0001 0.0017 0.0006 -0.0001 27 FE1 4f1+ -0.0020 0.0004 -0.0002 0.0004 0.0012 -0.0001 -0.0004 -0.0005 -0.0001 -0.0026 28 FE1 4f2+ 0.0012 -0.0005 -0.0001 -0.0003 -0.0003 0.0008 0.0007 0.0005 -0.0013 0.0017 29 FE1 4f3+ -0.0002 -0.0004 0.0005 0.0007 -0.0014 0.0011 -0.0019 -0.0010 -0.0005 0.0000 30 FE2 1s -0.0286 0.0225 -0.0241 0.0260 -0.0077 0.0096 -0.0100 -0.0166 0.0130 0.0053 31 FE2 1s -0.0620 0.0463 -0.0517 0.0605 -0.0258 0.0300 -0.0367 -0.0428 0.0214 0.0122 32 FE2 1s -0.0821 0.0766 -0.0737 0.0569 0.0200 -0.0165 0.0423 -0.0190 0.0711 0.0138 33 FE2 1s 0.5530 -0.3528 0.4170 0.1582 -1.1872 1.3128 -1.9749 -1.1444 -1.1367 -0.1338 34 FE2 1s 0.3672 -4.8061 6.0869 -5.2813 6.4283 2.0882 -4.3273 -3.2357 3.1937 2.2689 35 FE2 1s 0.4145 -0.5088 0.3417 -0.5704 0.7303 0.1299 -0.3409 -0.5301 0.1063 0.1315 36 FE2 2px 0.0020 -0.0101 0.0000 0.0164 0.0023 -0.0010 0.0011 -0.0024 0.0042 -0.0017 37 FE2 2px 0.0147 -0.0748 0.0000 0.1214 0.0170 -0.0078 0.0084 -0.0178 0.0310 -0.0124 38 FE2 2px -0.0069 -0.0527 0.0005 0.0685 0.0180 -0.0091 -0.0034 -0.0091 0.0172 -0.0382 39 FE2 2px 0.1670 1.2542 0.2557 -1.3343 -0.2270 0.1414 -0.0503 0.1562 -0.2868 0.7146 40 FE2 2px 1.0089 0.1270 0.4089 0.5229 0.0767 0.7750 0.5716 -0.0699 0.1144 -0.1478 41 FE2 2pz 0.0001 -0.0006 0.0019 0.0040 -0.0107 0.0071 -0.0093 0.0032 -0.0042 -0.0022 42 FE2 2pz 0.0009 -0.0042 0.0143 0.0294 -0.0788 0.0528 -0.0691 0.0239 -0.0309 -0.0167 43 FE2 2pz -0.0085 0.0378 -0.0328 0.0537 -0.0704 0.0234 -0.0171 0.0184 -0.0001 -0.0084 44 FE2 2pz 0.1592 -0.5707 0.3181 -0.8396 1.3308 0.0622 -0.4809 -1.5789 -0.3111 0.2619 45 FE2 2pz 0.5483 -1.5205 1.5753 -1.6658 2.0870 0.5699 -1.2451 -1.0677 0.6630 0.5603 46 FE2 3d0 -0.0114 0.0201 -0.0023 0.0198 -0.0436 0.0118 -0.0032 -0.0441 0.0139 0.0031 47 FE2 3d0 0.0197 0.0268 -0.0193 0.0173 -0.0125 0.0320 -0.0282 -0.0507 0.0114 0.0036 48 FE2 3d0 0.1027 -1.1062 0.3744 -0.9323 1.2549 -0.3321 -0.3036 0.3332 -1.3331 -0.1828 49 FE2 3d1+ -0.0157 0.0124 -0.0142 -0.0455 -0.0165 -0.0010 -0.0096 -0.0031 0.0446 0.0366 50 FE2 3d1+ 0.0038 -0.0340 0.0126 0.0452 0.0096 0.0009 -0.0055 -0.0093 0.0535 0.0113 51 FE2 3d1+ 0.3647 0.2492 -0.0828 0.1599 -0.1021 -0.2458 0.0782 0.2165 -1.4466 0.3048 52 FE2 3d2+ 0.0022 0.0223 -0.0119 -0.0145 -0.0081 -0.0269 -0.0084 0.0059 -0.0857 -0.0224 53 FE2 3d2+ 0.0236 0.0083 0.0062 0.0328 0.0088 -0.0337 -0.0097 0.0117 -0.0642 0.0341 54 FE2 3d2+ -0.1786 -0.3621 0.1917 -0.1001 0.0438 0.8560 0.3301 -0.2175 2.0597 0.4611 55 FE2 4f0 0.0007 0.0006 -0.0010 0.0010 0.0003 -0.0003 0.0011 0.0009 0.0010 0.0002 56 FE2 4f1+ -0.0003 -0.0001 0.0007 0.0015 0.0010 0.0000 0.0000 -0.0004 -0.0001 -0.0038 57 FE2 4f2+ -0.0002 -0.0008 0.0009 0.0015 0.0009 0.0000 -0.0005 -0.0003 0.0012 -0.0027 58 FE2 4f3+ -0.0001 0.0011 -0.0006 0.0019 -0.0020 0.0014 -0.0020 -0.0005 -0.0010 -0.0004 59 H1 1s -0.0068 0.0012 -0.0021 -0.0293 0.0841 -0.0179 0.0422 0.0290 -0.0045 -0.1604 60 H1 1s 0.0984 0.0151 -0.0866 -0.3188 0.7825 -0.1268 0.5764 0.0984 0.1689 -2.2053 61 H23 1s 0.0747 -0.0183 -0.0326 -0.0417 0.1033 -0.0725 0.0680 0.0718 0.0327 0.1711 62 H23 1s 0.4990 -0.0606 -0.3556 -0.3158 0.8513 -0.9489 0.8545 0.3429 0.1418 2.2169 63 O1 1s 0.0097 0.0039 -0.0236 -0.0511 0.0715 0.0014 0.0604 -0.0117 -0.0171 -0.0257 64 O1 1s -0.0019 -0.0851 0.1385 0.5393 -0.3726 -0.0575 -0.6075 -0.0322 0.0302 0.2095 65 O1 2px 0.0663 0.0153 -0.0395 -0.0414 -0.0012 -0.0114 0.0114 -0.0018 -0.0473 0.2204 66 O1 2px 0.1146 -0.0091 -0.0305 -0.1221 -0.0739 -0.0143 0.0326 0.0913 -0.1895 0.7175 67 O1 2px -0.4449 -0.2829 0.3858 0.5770 -0.5964 0.2132 -1.0017 0.1951 -0.6077 1.8063 68 O1 2pz -0.0476 -0.0123 -0.0291 -0.0742 -0.0908 -0.0854 0.0026 0.0351 0.0161 -0.0011 69 O1 2pz -0.0865 0.0006 -0.1617 -0.1377 -0.2059 -0.1995 0.0067 0.0919 0.0440 0.0163 70 O1 2pz 0.7207 0.7669 3.0086 -0.3281 1.1225 1.2857 -0.2747 -0.2265 1.7894 0.8264 71 O1 3d0 -0.0003 -0.0005 -0.0007 -0.0018 -0.0073 0.0129 -0.0078 -0.0019 0.0079 0.0071 72 O1 3d1+ 0.0008 0.0061 0.0151 -0.0040 -0.0026 -0.0030 -0.0004 -0.0018 0.0000 -0.0012 73 O1 3d2+ 0.0026 -0.0008 -0.0010 -0.0022 0.0077 0.0003 -0.0022 0.0065 0.0038 -0.0162 74 O23 1s 0.0789 0.0047 -0.0619 -0.0125 0.1103 -0.0916 0.0582 -0.0531 0.0469 0.0373 75 O23 1s -0.3167 0.0436 0.1636 -0.0691 -0.7431 0.9251 -0.5762 0.2055 -0.2781 -0.2851 76 O23 2px 0.0763 0.0080 -0.0175 -0.0058 -0.1110 0.0147 -0.0400 -0.0029 0.1953 0.0671 77 O23 2px 0.2093 0.0548 -0.1206 -0.0791 -0.2132 0.0932 -0.0430 -0.0619 0.4816 0.2066 78 O23 2px -1.6187 -0.8358 0.3265 0.6725 1.4665 -0.8389 0.5935 -0.4840 1.4709 1.4817 79 O23 2py -0.0384 0.0237 0.0284 0.0130 -0.0753 0.0066 0.0157 0.0669 -0.1729 0.1985 80 O23 2py 0.0343 0.1452 -0.0854 0.0493 -0.1254 -0.0305 0.0814 0.0291 -0.5022 0.6731 81 O23 2py 0.9086 0.5306 -0.5881 -0.6541 0.7392 -1.3927 1.5015 -0.3518 -0.9246 1.3248 82 O23 2pz 0.0543 0.0010 0.1291 0.0843 -0.0586 0.0217 0.1416 0.0775 -0.0054 -0.0298 83 O23 2pz 0.1456 0.1040 0.1552 0.2365 -0.0802 0.0638 0.3056 0.1987 0.0106 -0.0787 84 O23 2pz -1.5456 -2.6456 1.2162 -1.7953 0.4642 0.0405 -1.7447 -0.0916 1.3547 0.6164 85 O23 3d2- 0.0083 -0.0018 -0.0032 -0.0112 0.0093 0.0041 0.0023 0.0178 -0.0139 0.0144 86 O23 3d1- 0.0049 0.0148 -0.0090 0.0004 0.0108 -0.0033 -0.0105 0.0035 0.0002 -0.0031 87 O23 3d0 -0.0003 0.0014 0.0001 0.0109 -0.0109 0.0078 -0.0207 -0.0057 -0.0139 -0.0090 88 O23 3d1+ 0.0047 0.0011 -0.0039 0.0080 0.0079 0.0105 0.0043 0.0022 0.0057 0.0018 89 O23 3d2+ 0.0002 0.0073 -0.0020 -0.0102 -0.0107 0.0078 0.0070 -0.0044 -0.0169 -0.0096 90 N12 1s -0.0023 -0.0147 0.0567 -0.0187 -0.0271 -0.0561 -0.0130 -0.0243 0.0183 0.0053 91 N12 2px 0.1367 -0.1802 -0.1203 0.0484 -0.0079 -0.0743 -0.0506 0.0292 -0.0248 -0.0399 92 N12 2px 0.5541 -0.8376 -0.4552 0.1490 0.0541 -0.1555 -0.2181 0.4804 -0.3417 -0.1424 93 N12 2py 0.0924 0.0695 -0.0610 -0.0150 0.0574 0.0677 -0.0457 0.0875 0.0576 0.0369 94 N12 2py 0.1456 0.0684 -0.1476 -0.2327 0.4672 0.8776 -0.2767 1.0604 0.4748 0.0568 95 N12 2pz -0.1092 0.0561 -0.0185 0.0385 0.1316 0.0498 -0.0183 -0.1613 -0.0091 0.0856 96 N12 2pz -0.2544 0.1941 -0.2930 0.0601 0.7882 0.7880 -0.2311 -1.6487 -0.5876 0.3451 97 N3 1s -0.0072 -0.0205 0.0275 -0.0056 -0.0050 0.0396 0.0431 -0.0089 -0.0099 0.0008 98 N3 2px 0.1363 -0.0855 0.0431 -0.0361 -0.0718 -0.0434 0.0238 -0.0561 -0.0134 -0.0084 99 N3 2px 0.4190 -0.3753 0.0146 -0.1864 -0.4784 0.0175 0.5035 -0.6545 -0.3191 -0.1590 100 N3 2pz 0.0813 0.0054 -0.0717 -0.0423 -0.0001 -0.0183 -0.0542 -0.0949 -0.0009 -0.0583 101 N3 2pz 0.2923 0.0473 -0.2986 -0.1190 0.1090 -0.2895 -0.6319 -0.7040 0.0165 -0.1258 102 N45 1s 0.0060 0.0090 -0.0306 0.0621 -0.0013 -0.0007 0.0419 -0.0145 0.0082 0.0134 103 N45 2px 0.1138 0.0469 0.1364 0.0327 0.0531 -0.0183 -0.0458 0.0330 -0.1081 -0.0539 104 N45 2px 0.4976 0.3878 0.5962 0.2398 0.2077 -0.3123 -0.3325 0.3802 -1.3194 -0.4184 105 N45 2py 0.0350 -0.1005 0.0285 -0.1307 -0.0155 0.0456 -0.0419 0.0386 -0.0119 0.0212 106 N45 2py -0.1068 -0.4409 0.0781 -0.8985 -0.2463 0.4088 -0.3086 0.4006 0.4540 0.0600 107 N45 2pz 0.0337 -0.0138 0.0490 -0.0059 0.0314 0.0434 -0.0290 0.0327 0.0341 -0.0386 108 N45 2pz 0.2191 -0.7738 0.6073 -0.2328 0.7845 0.2274 -0.1817 0.1029 0.0975 -0.0908 109 N6 1s -0.0245 0.0362 -0.0244 -0.0312 -0.0074 -0.0209 -0.0033 -0.0042 -0.0026 -0.0121 110 N6 2px 0.0148 0.0747 -0.0320 0.0045 -0.0190 -0.0023 0.0270 -0.0128 0.0441 0.0242 111 N6 2px 0.0038 0.5275 -0.1447 -0.3380 -0.0740 0.0111 0.1460 -0.2724 0.4509 0.0374 112 N6 2pz -0.1087 -0.0446 0.0057 -0.0214 0.0319 -0.0286 -0.0399 0.0332 -0.0422 0.0621 113 N6 2pz -0.4658 -0.2144 0.0941 -0.5863 0.3313 -0.2997 -0.3213 0.1823 -0.6844 0.1375 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2616 0.2819 0.3137 0.3434 0.3646 0.3854 0.6466 0.7187 0.7868 0.8006 1 FE1 1s 0.0042 0.0022 0.0191 -0.0157 0.0905 0.0307 0.0308 -0.0031 -0.0045 0.0051 2 FE1 1s 0.0024 -0.0006 0.0389 -0.0281 0.1649 0.0544 0.0908 -0.0069 0.0039 -0.0022 3 FE1 1s 0.0408 0.0292 0.0650 -0.0711 0.3963 0.1415 -0.0023 -0.0097 -0.0786 0.0710 4 FE1 1s -0.5531 -0.3825 -0.1257 0.4328 -2.5510 -1.7224 0.3581 0.0635 0.8526 0.5157 5 FE1 1s 2.7300 3.1038 1.0817 2.0520 -3.0914 12.7494 1.7662 -0.3441 -3.0202 -3.3305 6 FE1 1s 0.0970 0.1887 -0.2931 0.1987 -0.2816 0.7806 -0.0746 -0.0388 -0.0625 -0.0331 7 FE1 2px -0.0013 -0.0019 0.0000 -0.0176 -0.0034 0.0043 0.0022 0.0043 0.0145 -0.0033 8 FE1 2px -0.0090 -0.0141 0.0003 -0.1289 -0.0250 0.0318 0.0161 0.0320 0.1087 -0.0249 9 FE1 2px -0.0339 -0.0060 0.0011 -0.1339 -0.0281 0.0239 -0.0081 -0.0181 -0.0681 0.0184 10 FE1 2px 0.9453 -0.6450 -0.0512 2.1889 0.4789 -0.3943 0.0754 0.3693 0.2743 -0.0782 11 FE1 2px -0.0352 0.4925 -0.0563 1.0501 0.2244 -0.5659 -0.1085 -0.3499 -0.4168 0.0967 12 FE1 2pz 0.0019 0.0014 -0.0029 0.0034 -0.0167 0.0067 0.0128 -0.0006 0.0074 0.0047 13 FE1 2pz 0.0141 0.0106 -0.0215 0.0251 -0.1219 0.0491 0.0951 -0.0043 0.0553 0.0350 14 FE1 2pz 0.0126 0.0100 -0.0399 0.0385 -0.1716 0.0024 -0.0662 0.0072 -0.0219 -0.0843 15 FE1 2pz -0.0458 -0.0755 1.4785 -0.7605 3.2898 0.1296 0.4612 -0.0971 -0.4209 0.1321 16 FE1 2pz -0.5224 -0.7126 0.0719 -0.5841 0.7868 -3.0475 -0.4848 0.1209 0.5165 0.7970 17 FE1 3d0 0.0083 0.0200 -0.0612 0.0270 -0.0502 0.0618 -0.1504 0.0160 -0.0446 -0.3410 18 FE1 3d0 0.0025 0.0180 -0.0832 0.0022 0.0260 0.0255 0.2031 -0.0214 0.0580 0.5014 19 FE1 3d0 -0.5121 -0.8473 -0.7225 -0.1314 -1.2411 -2.8585 -1.2289 0.2561 1.0297 -0.0971 20 FE1 3d1+ -0.0817 0.0164 0.0043 0.0144 -0.0007 0.0034 -0.0112 -0.0277 -0.1635 0.0688 21 FE1 3d1+ -0.0833 0.0019 0.0008 0.0549 0.0169 -0.0194 0.0555 0.0988 0.5014 -0.1610 22 FE1 3d1+ 1.6864 0.7179 -0.1112 -2.3294 -0.3719 -0.0884 -0.1325 -0.5219 -0.7884 0.1919 23 FE1 3d2+ -0.0732 -0.0680 -0.0034 -0.0039 -0.0103 0.0004 0.0016 0.0559 0.0240 0.0090 24 FE1 3d2+ -0.1050 -0.0758 0.0060 -0.0037 -0.0074 0.0383 -0.0260 -0.1168 -0.1802 0.0043 25 FE1 3d2+ 2.3097 1.8472 -0.0359 0.4985 0.2958 -0.5765 0.0396 -0.2882 0.1645 0.0529 26 FE1 4f0 -0.0004 -0.0006 -0.0029 -0.0007 0.0019 -0.0014 -0.0037 0.0005 -0.0003 -0.0047 27 FE1 4f1+ 0.0003 0.0002 -0.0003 -0.0032 -0.0006 -0.0007 -0.0005 0.0006 -0.0019 0.0012 28 FE1 4f2+ 0.0003 0.0014 0.0001 0.0036 0.0010 -0.0006 0.0003 0.0007 0.0008 0.0000 29 FE1 4f3+ -0.0011 -0.0006 0.0005 -0.0005 0.0031 -0.0003 0.0004 -0.0001 0.0001 0.0011 30 FE2 1s -0.0057 0.0010 -0.0978 0.0005 -0.0027 -0.0201 0.0122 0.0015 0.0051 -0.0015 31 FE2 1s -0.0104 0.0040 -0.2044 -0.0011 -0.0041 -0.0558 0.0767 0.0024 -0.0103 -0.0426 32 FE2 1s -0.0257 -0.0051 -0.3475 0.0111 -0.0170 -0.0170 -0.1814 0.0098 0.1167 0.1645 33 FE2 1s 0.1569 0.2369 2.7014 0.1008 -0.1335 0.7078 1.8169 -0.1883 -0.8947 -0.4221 34 FE2 1s -2.4732 -3.0575 -0.9584 -2.1335 2.9635 -12.6013 -2.1624 0.3920 3.0927 3.3160 35 FE2 1s -0.1173 -0.1836 0.0717 -0.2080 0.5158 -0.7558 -0.1316 0.0390 0.0423 0.0413 36 FE2 2px 0.0089 -0.0114 -0.0003 0.0129 0.0032 -0.0015 -0.0001 -0.0186 0.0049 -0.0007 37 FE2 2px 0.0664 -0.0847 -0.0020 0.0964 0.0240 -0.0111 -0.0004 -0.1414 0.0375 -0.0056 38 FE2 2px 0.0467 -0.0420 0.0004 0.0683 0.0138 -0.0064 0.0020 0.0942 -0.0238 0.0051 39 FE2 2px -0.7478 0.3037 0.0009 -1.9733 -0.4669 0.3988 -0.0645 -0.4157 -0.2168 0.0302 40 FE2 2px -0.7257 0.8377 0.0218 -0.7085 -0.1391 -0.0421 0.0373 0.6618 0.0868 -0.0612 41 FE2 2pz 0.0004 0.0022 -0.0117 0.0028 -0.0017 0.0148 -0.0240 0.0011 0.0073 0.0025 42 FE2 2pz 0.0028 0.0162 -0.0873 0.0206 -0.0127 0.1103 -0.1812 0.0080 0.0552 0.0188 43 FE2 2pz -0.0055 0.0072 -0.1453 0.0137 -0.0310 0.0108 0.0916 -0.0048 -0.0158 0.0271 44 FE2 2pz 0.0964 -0.0571 3.1810 -0.4695 1.4181 -0.5092 0.4739 -0.0817 -0.3836 0.0899 45 FE2 2pz -0.5914 -0.7365 -0.1150 -0.5712 1.0750 -2.9962 -0.0217 0.0660 0.2742 0.1581 46 FE2 3d0 -0.0155 -0.0170 0.0653 -0.0233 0.1003 -0.1069 -0.1293 0.0239 -0.0774 -0.3738 47 FE2 3d0 -0.0139 -0.0045 -0.0705 0.0039 0.0039 0.0707 0.2539 -0.0490 0.1744 0.8403 48 FE2 3d0 0.8332 0.7580 1.9524 0.0835 0.0158 3.0199 0.4218 -0.1112 -1.2532 -1.8883 49 FE2 3d1+ -0.0174 -0.0467 0.0055 -0.0133 -0.0067 0.0400 -0.0043 -0.1883 0.1088 -0.0968 50 FE2 3d1+ 0.0164 -0.0301 0.0032 0.0417 0.0073 0.0137 0.0178 0.6369 -0.3026 0.2211 51 FE2 3d1+ 0.5393 1.5606 -0.1897 -1.8383 -0.2459 -0.7304 -0.0908 -1.0541 0.1717 -0.1801 52 FE2 3d2+ 0.0413 -0.0197 -0.0144 -0.0118 0.0033 -0.0710 -0.0093 -0.0468 -0.1098 0.1356 53 FE2 3d2+ 0.0465 0.0011 0.0041 0.0070 -0.0020 0.0664 0.0204 0.2459 0.2017 -0.2997 54 FE2 3d2+ -1.8019 0.4389 0.2614 -0.0543 -0.1146 0.8793 0.0340 -0.0666 0.0062 0.2729 55 FE2 4f0 -0.0004 0.0000 0.0001 0.0004 -0.0042 -0.0025 0.0010 -0.0002 0.0023 0.0047 56 FE2 4f1+ -0.0002 -0.0017 0.0001 0.0026 0.0004 -0.0009 0.0000 0.0019 -0.0011 0.0006 57 FE2 4f2+ 0.0022 -0.0029 -0.0002 0.0020 0.0004 0.0001 0.0000 0.0013 0.0004 -0.0003 58 FE2 4f3+ 0.0003 0.0003 -0.0030 0.0002 -0.0001 0.0009 0.0002 -0.0002 -0.0001 0.0001 59 H1 1s -0.0452 0.0249 -0.0354 -0.0113 0.0090 -0.0128 0.0844 0.0704 -0.1180 0.1260 60 H1 1s -0.6486 0.7839 -1.0149 -0.0122 1.0276 0.0839 -0.3444 -0.0812 0.1293 -0.2491 61 H23 1s 0.0518 -0.0303 -0.0634 -0.0084 0.0286 0.0760 0.1849 -0.0954 0.1534 0.1056 62 H23 1s 0.5853 -0.7421 -2.0987 -0.4599 1.9642 0.7873 -0.7098 0.1475 -0.2000 -0.1797 63 O1 1s -0.0331 0.0624 0.0117 0.0355 -0.0213 -0.0282 -0.0187 0.0153 -0.0102 -0.0063 64 O1 1s 0.4154 -0.9697 0.0655 -0.3459 -0.0982 0.1780 -0.0275 0.1359 -0.1787 0.1560 65 O1 2px 0.0420 -0.0606 0.1542 0.0162 -0.1815 -0.0529 0.0767 0.0468 -0.0526 0.0562 66 O1 2px 0.1112 -0.0912 0.4784 0.1221 -0.4954 -0.1011 0.0124 0.0834 -0.0877 -0.0726 67 O1 2px 0.9572 -2.0344 0.9966 -0.3791 -1.1412 0.2256 0.2543 0.0384 -0.0424 -0.1092 68 O1 2pz -0.0840 0.0271 0.1119 -0.1654 0.0608 0.0302 0.0042 0.0535 0.0275 -0.0272 69 O1 2pz -0.2288 0.0790 0.2473 -0.5291 0.1255 0.0084 0.0571 0.0385 -0.0623 -0.0173 70 O1 2pz -2.4777 -1.3641 -0.8552 -0.7261 -0.2085 -2.4519 -0.7565 0.6564 1.3717 1.0971 71 O1 3d0 0.0036 0.0073 0.0017 0.0029 0.0052 0.0044 -0.0243 -0.0010 0.0013 -0.0484 72 O1 3d1+ 0.0004 0.0020 0.0104 -0.0099 0.0131 -0.0026 0.0083 0.0225 0.0036 -0.0065 73 O1 3d2+ 0.0011 -0.0054 0.0034 -0.0045 -0.0093 0.0001 0.0234 0.0159 -0.0264 0.0422 74 O23 1s 0.0366 -0.0649 0.0130 -0.0192 -0.0603 -0.0254 -0.0375 -0.0085 0.0131 -0.0222 75 O23 1s -0.4509 0.9694 0.2101 0.3407 0.0625 -0.1835 0.0014 -0.1377 0.2522 0.1935 76 O23 2px 0.1005 -0.0354 -0.1575 -0.0566 0.1759 0.0983 -0.0663 -0.0937 0.1738 -0.1194 77 O23 2px 0.2118 0.0308 -0.4747 -0.1005 0.5084 0.2025 -0.0271 0.1514 -0.2724 0.1949 78 O23 2px 1.2103 -0.7664 -0.8922 -0.5150 0.9213 1.2015 -0.2066 -0.2737 0.2571 0.2600 79 O23 2py -0.0351 -0.0347 -0.2821 -0.0365 0.3035 0.0775 -0.1615 0.1229 -0.1845 0.0395 80 O23 2py -0.1010 -0.0890 -0.8593 -0.0644 0.8826 0.2061 -0.0284 -0.0041 0.0879 0.1040 81 O23 2py 0.3637 -1.8224 -1.9565 -0.5954 1.6223 0.4732 -0.4607 0.2013 -0.1988 0.1214 82 O23 2pz 0.0848 -0.0506 0.2239 0.1090 0.2201 -0.0090 0.0060 -0.0507 -0.0393 -0.0009 83 O23 2pz 0.2315 -0.1531 0.5072 0.3595 0.5439 -0.1392 0.1134 -0.0445 -0.1255 -0.0370 84 O23 2pz 0.2502 -1.1590 -2.2918 -0.2862 0.3552 -7.7266 -1.6730 -0.2634 2.2145 2.2360 85 O23 3d2- -0.0071 0.0118 0.0057 0.0098 -0.0112 -0.0057 0.0424 -0.0089 0.0147 0.0593 86 O23 3d1- 0.0095 0.0110 -0.0175 -0.0073 -0.0281 0.0079 -0.0083 0.0378 0.0286 0.0035 87 O23 3d0 -0.0066 -0.0070 -0.0007 -0.0028 0.0077 -0.0092 -0.0500 0.0090 -0.0210 -0.0645 88 O23 3d1+ -0.0136 -0.0077 -0.0072 0.0151 -0.0145 0.0174 -0.0076 -0.0154 0.0072 -0.0100 89 O23 3d2+ -0.0124 0.0126 -0.0058 0.0066 0.0091 -0.0169 -0.0271 0.0300 -0.0572 0.0062 90 N12 1s -0.0102 0.0219 -0.0055 0.0492 -0.0092 -0.0166 0.0535 0.0208 0.0995 -0.0098 91 N12 2px -0.0875 -0.0552 -0.0205 0.0573 -0.0514 -0.0729 -0.2125 0.0009 -0.1310 -0.0234 92 N12 2px -1.2425 -1.0947 0.1077 -0.0818 0.1589 -0.2420 0.1708 0.3095 0.7554 -0.0816 93 N12 2py 0.0485 0.0477 -0.0412 0.0426 -0.1082 -0.1459 -0.4320 -0.1114 -0.5581 0.0494 94 N12 2py 1.0820 0.2432 0.1108 -0.3253 0.3952 -0.9619 0.1818 0.1092 0.8103 0.0323 95 N12 2pz -0.0706 0.0292 -0.0279 0.0871 -0.0613 -0.0388 -0.2192 -0.1032 -0.3538 0.0719 96 N12 2pz -0.3925 -0.1903 0.0297 0.4099 0.4494 0.7160 0.7758 0.1601 0.5797 0.0522 97 N3 1s 0.0056 -0.0262 -0.0054 -0.0438 -0.0234 0.0048 0.0069 -0.0247 -0.0628 0.0161 98 N3 2px 0.0285 0.0347 0.0217 0.0162 0.0559 0.0682 0.1287 -0.0806 -0.1662 0.0659 99 N3 2px 0.6798 0.1972 -0.1066 0.0589 -0.1109 0.3872 0.1155 0.1348 0.2705 -0.1629 100 N3 2pz 0.0571 -0.0240 -0.0385 -0.0723 -0.0566 -0.0832 -0.0984 0.1650 0.3389 -0.0792 101 N3 2pz 0.3544 0.5160 0.0040 -0.2865 0.2142 0.2312 0.3229 -0.3807 -0.6567 0.2458 102 N45 1s -0.0136 0.0433 0.0211 -0.0303 -0.0035 -0.0205 0.0767 -0.0889 -0.0181 -0.0409 103 N45 2px 0.0367 0.0271 0.0882 -0.0432 -0.0083 0.1296 -0.3154 0.0198 0.1196 0.0957 104 N45 2px 0.8346 -0.0490 -0.2336 -0.1609 -0.2026 0.1753 0.3577 -0.7288 -0.1878 -0.5207 105 N45 2py -0.0212 0.0547 0.1723 0.0222 0.0081 0.2641 -0.5374 0.4935 0.0957 0.2593 106 N45 2py -0.4959 -0.0840 -0.0939 0.2748 -0.3603 1.3615 0.6822 -0.5433 -0.4906 -0.6837 107 N45 2pz 0.0006 -0.0825 -0.1027 0.0087 -0.0164 -0.0220 0.2960 -0.3217 -0.1149 -0.1928 108 N45 2pz -0.0436 0.0374 0.5868 0.3296 -0.0503 1.0031 -0.6746 0.6716 0.0394 0.0404 109 N6 1s 0.0181 -0.0402 0.0114 0.0275 0.0039 0.0027 0.0420 0.0825 -0.0344 -0.0180 110 N6 2px -0.0489 0.0176 -0.0896 -0.0261 -0.0143 -0.0801 0.3374 0.4045 -0.2177 -0.1198 111 N6 2px -0.3493 -0.4772 0.1405 -0.0539 0.1500 -0.3462 -0.4162 -0.7359 0.3938 0.4382 112 N6 2pz 0.0099 0.0881 -0.0514 -0.0342 -0.0100 -0.0312 0.1568 0.2991 -0.0873 -0.1032 113 N6 2pz 0.4168 0.2632 0.2135 -0.3461 -0.0895 0.2199 -0.3987 -0.6590 0.1429 -0.0198 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8317 0.8917 0.9923 1.0985 1.1526 1.1739 1.2120 1.2154 1.2454 1.2726 1 FE1 1s -0.0001 -0.0013 0.0020 -0.0020 0.0154 -0.0013 -0.0115 -0.0403 0.0013 0.0234 2 FE1 1s 0.0563 0.0284 0.0115 -0.0061 0.0379 -0.0012 -0.0263 -0.1005 0.0000 0.0555 3 FE1 1s -0.2512 -0.1457 -0.0250 -0.0002 0.0486 -0.0083 -0.0409 -0.1021 0.0178 0.0743 4 FE1 1s 1.4388 1.1790 0.1563 0.0356 -0.9992 -0.1842 0.3629 0.8830 -0.0355 -0.1815 5 FE1 1s -3.2364 -3.9442 -0.4734 0.0181 -0.6576 0.0452 0.1590 1.9527 0.1881 -1.7713 6 FE1 1s 0.1083 0.0433 -0.0072 -0.0208 0.1620 -0.1169 -0.0315 -0.1725 -0.0369 -0.1621 7 FE1 2px 0.0017 -0.0120 -0.0011 0.0030 0.0017 -0.0009 0.0053 -0.0019 -0.0001 -0.0044 8 FE1 2px 0.0124 -0.0902 -0.0083 0.0230 0.0129 -0.0067 0.0406 -0.0143 -0.0010 -0.0334 9 FE1 2px 0.0064 0.0424 0.0012 -0.0107 -0.0029 -0.0081 -0.0253 0.0128 0.0044 0.0281 10 FE1 2px -0.1536 0.1197 0.2089 0.1350 -0.1083 0.2445 -0.1771 -0.0661 0.1617 0.0108 11 FE1 2px -0.0913 0.4310 -0.1314 -0.0265 0.0710 -0.2166 0.2008 0.0956 -0.2673 -0.0218 12 FE1 2pz 0.0159 0.0110 0.0021 0.0000 -0.0014 0.0037 0.0022 0.0038 -0.0020 -0.0012 13 FE1 2pz 0.1190 0.0828 0.0159 -0.0001 -0.0100 0.0280 0.0165 0.0288 -0.0151 -0.0087 14 FE1 2pz -0.0001 -0.0253 -0.0063 0.0018 -0.0127 -0.0096 0.0098 0.0506 0.0065 -0.0378 15 FE1 2pz -0.7582 -0.4415 -0.0669 -0.0513 0.7858 -0.0792 -0.4243 -1.4076 0.0642 0.7005 16 FE1 2pz -0.1170 0.2921 0.0429 0.0306 0.0081 0.1829 -0.0644 -0.2675 -0.0570 0.3613 17 FE1 3d0 0.1906 0.0083 0.0028 -0.0062 0.0074 -0.0698 -0.0985 -0.3493 0.0022 0.1674 18 FE1 3d0 -0.3080 -0.0228 -0.0054 0.0172 -0.1169 0.1334 0.2460 0.8683 -0.0067 -0.4277 19 FE1 3d0 1.5205 1.0052 0.1672 0.0339 0.0611 0.3398 -0.0682 -0.4294 -0.1731 0.3728 20 FE1 3d1+ 0.0599 -0.0375 0.3062 -0.0493 -0.1182 0.2866 -0.0621 -0.0501 -0.1238 0.0067 21 FE1 3d1+ -0.1008 -0.0333 -0.6316 0.0736 0.2615 -0.6331 0.0963 0.1148 0.2851 0.0255 22 FE1 3d1+ 0.1367 0.3722 0.7797 -0.2544 0.0208 -0.0437 0.2304 0.0396 0.0308 0.2677 23 FE1 3d2+ 0.0339 -0.1233 0.4155 -0.2223 0.0982 -0.2358 0.0384 0.0591 0.1283 0.0639 24 FE1 3d2+ -0.0792 0.3164 -0.8735 0.5054 -0.2162 0.5198 -0.0644 -0.1273 -0.3270 -0.1958 25 FE1 3d2+ 0.2080 -0.2478 1.1639 -0.6227 0.1232 -0.3057 0.1099 0.0737 0.5170 0.5321 26 FE1 4f0 0.0034 0.0015 0.0003 0.0002 -0.0024 0.0005 0.0021 0.0065 -0.0002 -0.0025 27 FE1 4f1+ 0.0012 -0.0009 0.0006 0.0012 0.0006 -0.0012 0.0002 0.0000 -0.0006 0.0005 28 FE1 4f2+ 0.0003 -0.0014 0.0018 0.0010 -0.0008 0.0022 0.0015 -0.0012 -0.0009 -0.0011 29 FE1 4f3+ -0.0001 0.0005 -0.0002 0.0000 0.0003 -0.0012 -0.0006 -0.0030 0.0004 0.0029 30 FE2 1s 0.0148 0.0142 0.0035 0.0014 -0.0099 0.0094 0.0174 0.0544 -0.0013 -0.0218 31 FE2 1s 0.0302 0.0247 0.0087 0.0039 -0.0259 0.0278 0.0505 0.1603 0.0028 -0.0480 32 FE2 1s 0.0734 0.0871 0.0096 0.0018 -0.0151 0.0125 0.0194 0.0488 -0.0337 -0.0992 33 FE2 1s -1.0112 -0.7469 -0.1301 -0.0281 -0.4109 -0.5991 -0.2267 -0.7248 0.2256 0.6076 34 FE2 1s 3.0765 3.7370 0.4785 0.0068 0.2084 -0.1557 -0.2284 -2.1783 -0.3166 1.6230 35 FE2 1s -0.1161 -0.0281 0.0011 0.0133 0.0484 0.1779 0.0421 0.2324 0.0796 0.2019 36 FE2 2px 0.0014 -0.0071 0.0058 0.0046 0.0004 0.0011 0.0071 -0.0013 -0.0044 -0.0036 37 FE2 2px 0.0110 -0.0543 0.0443 0.0358 0.0028 0.0086 0.0549 -0.0104 -0.0340 -0.0282 38 FE2 2px -0.0085 0.0404 -0.0230 -0.0549 -0.0075 0.0024 -0.0484 0.0045 0.0399 0.0174 39 FE2 2px 0.0952 -0.0608 -0.1100 0.5615 -0.0042 0.0524 -0.0350 -0.0283 0.1326 0.0196 40 FE2 2px -0.1701 0.2295 -0.1493 -0.3000 0.0048 -0.0449 -0.1777 0.1182 -0.4820 0.1099 41 FE2 2pz 0.0102 0.0055 0.0006 0.0002 -0.0032 -0.0004 0.0005 0.0013 0.0002 0.0011 42 FE2 2pz 0.0775 0.0418 0.0049 0.0012 -0.0247 -0.0032 0.0039 0.0099 0.0017 0.0090 43 FE2 2pz -0.0455 -0.0130 -0.0018 0.0012 -0.0073 0.0107 0.0221 0.0730 -0.0086 -0.0605 44 FE2 2pz -0.6659 -0.3957 -0.0613 -0.0359 0.0946 -0.4726 -0.4270 -1.4851 0.1264 0.8806 45 FE2 2pz 0.3751 0.4988 0.0592 0.0040 0.0696 0.0905 0.0186 -0.0559 0.1686 0.7139 46 FE2 3d0 0.1220 -0.0123 0.0043 0.0088 -0.1410 0.0057 0.0656 0.2170 -0.0157 -0.1293 47 FE2 3d0 -0.2647 0.0453 -0.0091 -0.0240 0.3316 -0.0634 -0.2018 -0.6903 0.0401 0.4061 48 FE2 3d0 -0.9429 -1.3729 -0.1625 -0.0094 0.1015 -0.0318 -0.1068 -0.0129 -0.0814 -0.7473 49 FE2 3d1+ -0.1589 0.1885 -0.0450 -0.3903 -0.0699 0.1235 -0.0211 -0.0401 0.0951 0.0392 50 FE2 3d1+ 0.3360 -0.3939 0.0740 0.9699 0.1695 -0.2972 0.0413 0.1094 -0.2740 -0.0983 51 FE2 3d1+ -0.3335 0.7055 0.3229 -0.2599 -0.0322 0.0487 0.5504 -0.1469 0.2959 0.3083 52 FE2 3d2+ 0.2582 -0.2825 -0.2263 -0.2381 -0.0236 0.0343 -0.0940 0.0058 0.0553 -0.0079 53 FE2 3d2+ -0.6118 0.7371 0.5309 0.5811 0.0597 -0.0896 0.2418 -0.0038 -0.1921 0.0281 54 FE2 3d2+ 0.7362 -1.4401 -0.5118 -0.1391 -0.0351 0.0729 -0.8373 0.1149 0.0224 -0.0791 55 FE2 4f0 0.0002 0.0018 0.0004 0.0006 -0.0022 0.0011 0.0030 0.0081 -0.0001 -0.0036 56 FE2 4f1+ 0.0002 0.0007 0.0017 -0.0036 -0.0012 0.0022 0.0002 -0.0008 -0.0014 0.0026 57 FE2 4f2+ -0.0008 0.0019 -0.0015 -0.0037 0.0001 -0.0012 -0.0031 0.0011 0.0004 0.0007 58 FE2 4f3+ -0.0004 0.0000 0.0001 0.0000 -0.0014 0.0005 0.0016 0.0043 0.0003 -0.0026 59 H1 1s -0.0173 0.1073 0.0860 0.3154 -0.7898 0.0038 -0.3035 -0.1789 0.7172 0.2261 60 H1 1s -0.1297 0.0868 -0.3294 -0.9028 1.4815 -0.1707 0.6285 0.3899 -1.5452 -0.5397 61 H23 1s -0.0792 -0.1512 -0.0726 -0.2703 -1.1222 -0.8917 0.3369 0.0507 -0.6955 -0.0502 62 H23 1s 0.1685 -0.1581 0.3083 0.8329 1.9462 1.8929 -0.7065 -0.2113 1.3753 -0.0146 63 O1 1s 0.0066 0.0148 0.0286 0.1314 -0.0268 0.0561 -0.0134 -0.0266 0.0158 0.0011 64 O1 1s -0.0763 0.1117 -0.0104 0.0339 -0.2209 -0.0269 -0.0573 -0.0672 0.2593 -0.0196 65 O1 2px 0.0368 -0.0052 0.0548 0.0122 0.2343 0.0737 0.0231 0.0721 -0.2984 -0.0471 66 O1 2px 0.0354 0.0055 0.0856 0.4118 -0.2238 0.0929 0.0209 -0.1086 0.1273 0.0149 67 O1 2px 0.1123 -0.0751 0.2342 0.8488 -0.9051 0.3225 -0.3636 -0.3863 1.0494 0.1993 68 O1 2pz -0.0209 0.0027 0.0859 0.0657 0.0255 -0.0812 0.0894 0.1190 0.0207 -0.2110 69 O1 2pz -0.1245 -0.1212 -0.0239 0.1914 0.1461 -0.2047 -0.0746 -0.1896 -0.0016 0.4532 70 O1 2pz 1.5949 0.8494 -0.4633 0.1163 -0.0314 0.2033 -0.3665 -0.5102 -0.2166 -0.2212 71 O1 3d0 -0.0040 0.0191 -0.0204 0.0045 0.0391 0.0007 0.0196 0.0041 -0.0768 -0.0245 72 O1 3d1+ -0.0190 -0.0147 0.0111 0.0471 0.0394 -0.0764 0.0104 -0.0201 0.0159 0.0253 73 O1 3d2+ -0.0048 0.0137 0.0235 0.0615 -0.1114 0.0103 -0.0535 -0.0188 0.0886 0.0300 74 O23 1s 0.0167 0.0040 -0.0284 -0.1307 0.0165 -0.0817 0.0131 0.0194 -0.0077 0.0223 75 O23 1s -0.1564 -0.1686 0.0036 -0.0155 -0.3424 -0.2346 0.0577 -0.0033 -0.2909 0.0179 76 O23 2px -0.1094 0.0442 -0.1394 0.0944 -0.1747 -0.1937 -0.0286 0.0250 -0.0554 0.0409 77 O23 2px 0.0539 -0.0035 0.1989 0.0441 0.1049 0.2332 -0.0149 -0.0103 -0.0760 -0.1008 78 O23 2px 0.5817 -1.4414 0.6180 0.2484 0.4918 0.7349 -0.4925 -0.1488 1.1686 0.3506 79 O23 2py 0.0959 -0.0955 0.1422 -0.0231 -0.3557 -0.1975 0.0296 -0.0235 -0.2545 0.0730 80 O23 2py -0.1625 0.0070 -0.0149 0.4413 0.2162 0.3414 0.0608 -0.0275 0.0634 -0.1871 81 O23 2py -0.4249 0.7647 -0.1019 0.7788 0.9250 0.9566 -0.1325 -0.0667 0.5816 -0.1212 82 O23 2pz 0.0327 -0.0074 -0.0801 -0.0649 -0.0839 0.1260 -0.0004 0.2149 -0.0943 -0.2290 83 O23 2pz -0.3016 -0.1754 -0.0218 -0.1959 0.0329 0.1517 -0.1694 -0.5766 0.1793 0.5130 84 O23 2pz 2.7959 3.6692 1.0394 -0.1206 0.2070 -0.3042 0.4352 -0.8640 -0.2624 1.0041 85 O23 3d2- -0.0015 -0.0465 0.0131 -0.0493 -0.1289 -0.1156 0.0472 0.0173 -0.0852 -0.0102 86 O23 3d1- 0.0352 -0.0032 -0.0286 0.0552 0.0108 -0.0434 0.0295 0.0730 0.0027 -0.0421 87 O23 3d0 0.0451 -0.0228 0.0188 -0.0060 0.0543 0.0423 -0.0292 -0.0234 0.0696 0.0134 88 O23 3d1+ -0.0096 0.0280 0.0822 0.0029 0.0057 -0.0251 0.0282 0.0438 0.0076 -0.0159 89 O23 3d2+ 0.0639 -0.0459 0.0673 0.0248 0.0782 0.0596 -0.0431 0.0023 0.0275 0.0084 90 N12 1s 0.0780 0.0116 0.0112 -0.0020 -0.0050 0.0109 -0.0006 0.0011 0.0054 0.0028 91 N12 2px -0.2964 -0.1055 -0.1805 0.0644 0.1202 -0.2494 -0.2859 0.0477 0.0594 0.0996 92 N12 2px 0.4116 0.1549 -0.2105 0.1017 0.0592 0.1124 0.1220 -0.1812 -0.1401 -0.0788 93 N12 2py -0.5030 -0.1133 0.0691 -0.0889 0.0714 -0.0904 0.2049 -0.2420 -0.0861 -0.0967 94 N12 2py 0.8534 0.3958 0.4250 -0.1347 0.1555 0.0142 -0.1366 -0.1219 0.2873 0.4070 95 N12 2pz -0.2839 -0.0490 -0.1162 0.0166 -0.0707 -0.0840 -0.0044 0.3398 0.1153 0.0232 96 N12 2pz 0.4802 0.0897 -0.0355 0.0103 -0.0124 -0.1200 -0.0228 -0.1562 0.0379 -0.1677 97 N3 1s 0.0359 0.0675 -0.0024 0.0005 0.0070 -0.0194 0.0088 0.0094 -0.0040 -0.0044 98 N3 2px 0.1663 0.2551 0.0980 -0.0166 -0.1257 0.2088 0.1048 0.0282 -0.2262 -0.0976 99 N3 2px -0.3418 -0.4340 0.0972 -0.0819 0.0438 -0.2952 -0.0046 0.1578 0.3545 0.0531 100 N3 2pz -0.2536 -0.4091 0.0637 0.0400 -0.1946 0.4040 -0.0338 -0.0792 -0.1611 -0.0455 101 N3 2pz 0.3966 0.7323 0.0972 -0.0895 0.1371 -0.4508 0.1681 0.1359 0.0562 0.0256 102 N45 1s -0.0177 -0.0527 0.0075 0.0168 0.0065 0.0007 0.0018 -0.0059 0.0182 0.0050 103 N45 2px 0.0259 0.1743 0.0097 -0.0480 -0.0054 -0.0371 -0.7001 0.4794 -0.5231 0.6911 104 N45 2px -0.3516 -0.0413 0.0689 -0.0703 0.0245 0.1084 0.8330 -0.2843 0.5626 -0.7496 105 N45 2py 0.1472 0.1691 -0.1714 -0.2248 -0.0886 0.2271 0.7012 0.1016 0.3010 0.2805 106 N45 2py -0.1382 -1.0177 -0.1556 0.1283 0.0813 0.0200 -0.7188 0.1912 -0.0906 -0.5022 107 N45 2pz -0.0429 -0.2621 -0.0028 0.2198 0.0398 0.2131 0.4842 0.4519 0.1483 0.8595 108 N45 2pz 0.1314 0.0432 -0.0760 -0.1055 0.0501 -0.1853 -0.4937 -0.4097 -0.4205 -1.1211 109 N6 1s -0.0243 0.0112 -0.0125 -0.0172 0.0017 0.0006 -0.0080 0.0034 -0.0097 0.0082 110 N6 2px -0.1262 0.0325 -0.1731 -0.2314 -0.0107 0.0195 0.1336 -0.1956 -0.2123 0.2167 111 N6 2px 0.3768 -0.0329 0.0119 0.0826 -0.0636 0.0176 -0.1689 -0.0582 0.3274 -0.1266 112 N6 2pz -0.1035 0.0586 -0.0141 -0.2122 0.0031 0.0710 -0.3365 0.3229 0.2609 -0.1688 113 N6 2pz 0.0970 -0.0005 0.0911 0.0991 0.0176 -0.0279 0.3405 -0.3516 -0.0966 0.0078 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2777 1.2943 1.3204 1.3253 1.3769 1.4156 1.4455 1.4566 1.6331 2.1120 1 FE1 1s -0.0283 -0.0038 0.0039 -0.0046 -0.0068 -0.0002 -0.0012 0.0005 0.0238 -0.0338 2 FE1 1s -0.0722 -0.0065 -0.0031 0.0039 -0.0259 -0.0041 -0.0323 0.0080 0.0219 -0.1423 3 FE1 1s -0.0659 -0.0247 0.0714 -0.0853 0.0233 0.0178 0.1525 -0.0330 0.2654 0.1547 4 FE1 1s 0.0806 0.0904 -0.4211 0.4726 -0.0683 -0.0511 -0.8619 0.1738 -1.6102 -0.5864 5 FE1 1s 2.0214 0.3597 -0.1789 0.4125 0.5808 0.2531 4.7300 -0.9978 0.0679 -3.1400 6 FE1 1s 0.2234 0.0417 -0.1889 0.1986 0.0615 0.0102 0.1908 -0.0381 0.1105 -0.3696 7 FE1 2px -0.0008 0.0004 -0.0063 -0.0036 0.0073 0.0370 -0.0045 0.0013 0.0004 -0.0004 8 FE1 2px -0.0060 0.0031 -0.0479 -0.0278 0.0561 0.2848 -0.0350 0.0092 0.0033 -0.0034 9 FE1 2px 0.0043 0.0145 0.0606 0.0349 -0.0298 -0.2447 0.0402 0.0429 -0.0032 0.0042 10 FE1 2px 0.1072 -0.0755 -0.2580 -0.1283 -0.1084 0.4295 -0.2825 -1.1553 0.0173 -0.0113 11 FE1 2px -0.1564 -0.3970 0.1877 0.1075 -0.2674 0.1102 0.0103 0.1901 -0.0098 0.0024 12 FE1 2pz -0.0009 0.0004 0.0018 -0.0020 -0.0041 0.0017 0.0167 -0.0025 0.0165 -0.0110 13 FE1 2pz -0.0074 0.0032 0.0141 -0.0154 -0.0313 0.0128 0.1290 -0.0195 0.1284 -0.0873 14 FE1 2pz 0.0533 0.0079 -0.0287 0.0334 0.0284 -0.0087 -0.0833 0.0118 -0.1987 0.0742 15 FE1 2pz -0.6990 -0.1631 0.2608 -0.3416 -0.0065 0.0433 0.2923 -0.0617 1.0472 0.9282 16 FE1 2pz -0.4332 -0.1215 0.5038 -0.5615 -0.1682 -0.0561 -0.9199 0.1893 -0.1560 1.0744 17 FE1 3d0 -0.1878 -0.0376 0.0708 -0.0809 -0.0305 -0.0195 -0.2105 0.0420 0.0917 0.0275 18 FE1 3d0 0.4753 0.0978 -0.1730 0.2029 0.0703 0.0460 0.5390 -0.1068 -0.1893 -0.1625 19 FE1 3d0 -0.5168 -0.1307 0.6106 -0.6759 -0.2821 -0.0272 -0.8606 0.1898 -0.9009 -0.2398 20 FE1 3d1+ 0.0281 -0.2041 -0.1493 -0.0664 0.2161 0.0665 -0.0232 0.0073 0.0038 0.0000 21 FE1 3d1+ -0.0373 0.4987 0.4181 0.2369 -0.4100 -0.4595 0.1198 0.1225 -0.0104 0.0009 22 FE1 3d1+ 0.3203 -0.6743 0.1264 -0.0996 0.3602 0.1015 0.0548 0.7041 -0.0070 0.0128 23 FE1 3d2+ 0.0733 0.0382 0.0160 -0.0638 -0.1346 -0.0193 0.0177 0.0534 -0.0033 0.0001 24 FE1 3d2+ -0.2145 -0.1235 -0.0557 0.1256 0.2670 0.2507 -0.0875 -0.2324 0.0089 -0.0007 25 FE1 3d2+ 0.6785 -0.6436 0.3740 0.1503 -0.1385 -0.3443 -0.0299 -0.2468 -0.0029 0.0027 26 FE1 4f0 0.0027 0.0002 -0.0008 0.0005 0.0001 0.0016 0.0135 -0.0024 0.0077 -0.0081 27 FE1 4f1+ -0.0005 -0.0005 0.0029 0.0039 -0.0025 -0.0128 0.0014 -0.0013 0.0000 0.0002 28 FE1 4f2+ -0.0008 0.0007 0.0029 0.0031 0.0014 0.0111 -0.0034 -0.0098 0.0004 -0.0001 29 FE1 4f3+ -0.0031 -0.0001 -0.0002 -0.0005 0.0010 0.0011 0.0088 -0.0018 0.0064 -0.0040 30 FE2 1s 0.0239 0.0062 -0.0139 0.0154 -0.0020 -0.0007 -0.0024 0.0019 0.0359 -0.1616 31 FE2 1s 0.0535 0.0161 -0.0449 0.0486 -0.0021 0.0016 0.0141 0.0008 0.0728 -0.6296 32 FE2 1s 0.1034 0.0164 0.0064 0.0005 -0.0227 -0.0203 -0.1180 0.0283 0.2210 0.4728 33 FE2 1s -0.6166 -0.1005 -0.2211 0.1992 0.2540 0.1032 0.6174 -0.1737 -1.6362 0.1008 34 FE2 1s -1.8379 -0.3765 0.5109 -0.7588 -0.6496 -0.2639 -4.6737 0.9995 0.0946 3.6434 35 FE2 1s -0.2577 -0.0383 0.1094 -0.1186 -0.0361 -0.0100 -0.1941 0.0359 0.0543 0.2628 36 FE2 2px -0.0041 0.0052 -0.0062 -0.0064 0.0043 0.0468 -0.0054 0.0038 0.0011 0.0019 37 FE2 2px -0.0314 0.0404 -0.0484 -0.0497 0.0332 0.3650 -0.0424 0.0299 0.0087 0.0153 38 FE2 2px 0.0254 -0.0483 0.0600 0.0631 -0.0338 -0.3562 0.0321 -0.0830 -0.0086 -0.0190 39 FE2 2px 0.0893 0.1610 -0.1698 -0.1845 0.1095 0.5305 0.1750 1.2238 -0.0083 0.0163 40 FE2 2px -0.0963 0.1101 0.0646 0.1007 0.1303 0.1801 -0.0611 -0.1214 0.0104 0.0099 41 FE2 2pz -0.0014 -0.0002 0.0002 -0.0004 0.0013 0.0024 0.0191 -0.0041 -0.0274 0.1236 42 FE2 2pz -0.0112 -0.0017 0.0012 -0.0032 0.0100 0.0185 0.1496 -0.0324 -0.2156 0.9925 43 FE2 2pz 0.0655 0.0124 -0.0154 0.0207 -0.0093 -0.0167 -0.1151 0.0272 0.3028 -1.2494 44 FE2 2pz -0.8583 -0.1868 0.1139 -0.2009 0.1222 0.0698 0.2129 -0.0772 -1.1666 1.6235 45 FE2 2pz -0.8402 -0.1187 0.0001 -0.0480 -0.0821 -0.0426 -0.9569 0.1889 0.0726 0.9466 46 FE2 3d0 0.1392 0.0253 -0.0253 0.0314 0.0080 0.0132 0.1674 -0.0304 0.0543 -0.0081 47 FE2 3d0 -0.4381 -0.0824 0.0823 -0.1043 -0.0255 -0.0376 -0.5100 0.0925 -0.1165 0.0616 48 FE2 3d0 0.9279 0.1261 0.0429 0.0188 0.1317 0.0053 0.8780 -0.1758 -1.0161 0.1886 49 FE2 3d1+ 0.0678 -0.0216 0.0380 0.0449 0.0129 -0.0365 0.0042 -0.0001 -0.0007 -0.0005 50 FE2 3d1+ -0.1814 0.1291 -0.1773 -0.1983 -0.0117 0.3794 -0.0095 0.1898 0.0034 0.0021 51 FE2 3d1+ 0.3372 -0.3666 -0.0388 -0.2249 0.2005 0.0324 0.0499 0.7038 -0.0120 0.0175 52 FE2 3d2+ 0.0230 0.0411 -0.0349 -0.0129 -0.0586 -0.0148 0.0062 -0.0367 -0.0011 -0.0026 53 FE2 3d2+ -0.0729 -0.0779 0.0733 -0.0006 0.2009 0.2301 -0.0213 0.2328 0.0041 0.0087 54 FE2 3d2+ -0.0353 0.6074 0.2167 0.4693 -0.3147 -0.4148 0.2284 0.2096 0.0035 -0.0121 55 FE2 4f0 0.0040 0.0005 -0.0008 0.0009 0.0013 0.0017 0.0159 -0.0031 -0.0105 0.0016 56 FE2 4f1+ 0.0017 -0.0024 0.0029 0.0034 0.0021 -0.0146 0.0012 -0.0010 -0.0001 0.0001 57 FE2 4f2+ 0.0013 -0.0014 -0.0039 -0.0036 -0.0035 -0.0130 -0.0009 -0.0134 -0.0001 -0.0006 58 FE2 4f3+ 0.0022 0.0004 -0.0017 0.0021 -0.0007 -0.0015 -0.0107 0.0022 0.0085 -0.0112 59 H1 1s 0.2803 0.1967 0.0308 0.1163 -0.1580 -0.2568 0.0349 -0.0262 0.2916 0.0477 60 H1 1s -0.6255 -0.4823 0.3802 -0.1162 0.3362 -0.6813 0.1136 -0.0195 1.0434 0.1324 61 H23 1s -0.4781 -0.2338 -0.1156 -0.0440 0.1853 0.2605 -0.0809 0.0375 0.5889 0.0956 62 H23 1s 1.2152 0.5565 0.1143 -0.3756 -0.5929 0.6308 0.1790 0.0128 2.0884 0.2435 63 O1 1s 0.0051 -0.0107 -0.1129 -0.0617 0.0420 0.0640 -0.0442 -0.0087 -0.2858 -0.2725 64 O1 1s 0.0700 0.1079 -0.0048 -0.0581 -0.0282 0.1810 -0.0653 -0.0092 -0.1941 -0.4946 65 O1 2px -0.0518 -0.1833 0.1047 0.0482 0.1030 -0.7167 0.0983 -0.0495 0.5231 0.0737 66 O1 2px -0.0335 0.1301 -0.4477 -0.2185 0.0351 1.5775 -0.2414 0.1062 -1.6135 -0.1244 67 O1 2px 0.4832 0.3392 -0.2633 -0.1177 -0.0970 0.1163 -0.0376 -0.0306 -0.7912 -0.0480 68 O1 2pz 0.1230 -0.0724 -0.0536 0.0939 -0.2229 -0.0322 -0.6577 -0.6736 0.0133 0.0412 69 O1 2pz -0.3223 0.2670 0.2151 -0.2271 0.2741 0.0504 1.1641 1.3567 -0.0302 -0.0152 70 O1 2pz -0.6749 0.1075 -0.1524 0.1736 -0.4779 -0.0423 -1.5438 -0.1752 0.0726 0.3319 71 O1 3d0 -0.0349 -0.0276 0.0132 -0.0031 0.0318 0.0573 -0.0171 0.0035 -0.0066 -0.2447 72 O1 3d1+ -0.0263 0.0269 0.0285 -0.0101 -0.0232 -0.0124 0.0688 0.1135 0.0055 -0.1483 73 O1 3d2+ 0.0418 0.0105 0.0120 0.0281 -0.0050 -0.0750 0.0097 -0.0072 0.0566 -0.1172 74 O23 1s -0.0231 0.0071 0.0789 0.1014 -0.0082 -0.0600 -0.0438 0.0175 -0.5635 -0.5410 75 O23 1s -0.0615 -0.1233 0.0404 0.0248 0.0537 -0.1799 -0.0647 0.0306 -0.3700 -0.9727 76 O23 2px -0.0569 -0.0906 -0.8355 -0.6932 -0.0634 -0.6307 0.0234 -0.0138 -0.5343 -0.0715 77 O23 2px 0.0437 0.0215 1.2351 0.9737 0.1681 1.0668 -0.0385 0.0301 1.6398 0.1212 78 O23 2px 0.9094 0.3485 -0.4100 -0.1450 -0.4698 -0.8445 0.2477 -0.0818 0.7801 0.0191 79 O23 2py -0.1698 -0.1781 0.4736 0.5913 0.2556 -0.4520 -0.0138 -0.0522 -0.9068 -0.1234 80 O23 2py 0.1770 0.1559 -0.9351 -1.1305 -0.2863 1.1668 -0.0196 0.1238 2.8085 0.2101 81 O23 2py 0.2103 0.2392 -0.0657 -0.0480 0.0796 0.5913 -0.0056 -0.0016 1.3733 0.0687 82 O23 2pz 0.3163 0.1853 -0.1125 0.1599 0.0985 -0.1758 -0.8613 0.9929 0.0167 0.0848 83 O23 2pz -0.6784 -0.5076 0.1940 -0.3370 -0.0661 0.3047 1.4215 -1.9110 -0.0321 -0.0486 84 O23 2pz -0.2992 -0.2712 0.1217 -0.2964 -0.1728 -0.2430 -3.0602 1.1800 0.1300 0.6821 85 O23 3d2- -0.0531 -0.0246 -0.0693 -0.0597 0.0051 0.0691 -0.0134 0.0131 0.0967 -0.1926 86 O23 3d1- 0.0287 0.0475 0.0124 0.0203 -0.0328 -0.0252 -0.0423 0.1405 -0.0193 0.2512 87 O23 3d0 0.0460 0.0271 0.0076 -0.0182 -0.0368 -0.0595 -0.0018 0.0007 -0.0175 -0.4773 88 O23 3d1+ 0.0271 0.0071 0.0040 0.0003 -0.0326 -0.0197 -0.0297 0.0379 -0.0115 0.1340 89 O23 3d2+ 0.0331 -0.0140 -0.0709 -0.0690 -0.0063 -0.0318 0.0037 0.0049 -0.0557 0.1172 90 N12 1s 0.0085 0.0102 -0.0055 0.0191 0.0123 -0.0109 -0.0002 -0.0073 -0.0103 -0.0006 91 N12 2px 0.2169 -0.9633 -0.2063 0.3578 -0.5052 0.1440 0.0782 0.2317 0.0570 0.0093 92 N12 2px -0.4468 1.1253 0.1047 -0.4152 0.4979 -0.2090 -0.1258 -0.0238 -0.1601 0.0171 93 N12 2py -0.2041 0.6412 -0.3746 0.3061 -0.0761 -0.0737 0.0415 -0.0600 0.1098 0.0143 94 N12 2py 0.1819 -0.6287 0.5425 -0.2254 -0.0265 -0.0339 -0.2487 -0.0992 -0.2921 0.0371 95 N12 2pz 0.0441 -0.1133 0.7454 -0.8330 0.1117 -0.0024 -0.1759 0.0011 -0.0368 0.0065 96 N12 2pz 0.0962 0.3579 -1.0371 1.0295 -0.1458 -0.0803 -0.0282 -0.1662 0.2906 0.0936 97 N3 1s -0.0039 -0.0085 -0.0127 -0.0018 -0.0030 0.0124 -0.0007 0.0063 -0.0041 -0.0001 98 N3 2px -0.2040 0.0659 0.1234 -0.0939 -0.7294 -0.0087 0.0706 0.1108 -0.0900 -0.0112 99 N3 2px 0.3566 0.1030 -0.0030 0.1637 0.5518 -0.1331 0.0535 -0.1938 0.1863 -0.0180 100 N3 2pz -0.0799 0.0305 0.1188 -0.0467 -0.2425 -0.0369 -0.0038 0.0283 -0.0114 0.0009 101 N3 2pz 0.1482 -0.2034 -0.2227 0.2716 0.3396 0.0761 -0.0658 0.1917 0.1410 0.0557 102 N45 1s -0.0090 -0.0031 0.0078 0.0110 -0.0003 -0.0126 0.0034 0.0034 -0.0129 -0.0022 103 N45 2px 0.1309 0.3654 -0.0559 0.0604 -0.0679 0.1058 -0.0553 -0.1392 0.0712 -0.0647 104 N45 2px 0.0437 -0.5862 -0.0583 -0.1618 0.1333 -0.1363 0.0912 -0.0735 -0.1910 -0.0842 105 N45 2py -0.1451 -0.1976 -0.1137 -0.0058 0.0093 -0.0109 -0.0324 0.0448 0.1134 -0.1121 106 N45 2py 0.3592 0.4299 0.2051 0.2721 -0.0572 -0.1282 0.3147 0.0857 -0.3092 -0.1515 107 N45 2pz -0.2667 -0.0389 -0.1013 0.1578 -0.0244 -0.0256 -0.1556 0.0003 0.0103 0.0841 108 N45 2pz 0.5580 0.1586 0.1799 -0.0647 -0.0180 0.0094 -0.0153 -0.1536 -0.2408 -0.0521 109 N6 1s -0.0078 0.0023 -0.0091 -0.0076 0.0029 0.0120 -0.0032 -0.0041 -0.0055 -0.0006 110 N6 2px 0.3919 0.0416 -0.0115 -0.0860 -0.0338 0.0355 -0.0061 -0.0380 -0.0678 0.0673 111 N6 2px -0.4420 -0.0314 0.0972 0.1418 -0.0287 -0.1576 -0.0507 0.1084 0.1762 0.0763 112 N6 2pz -0.5761 -0.0234 -0.0982 0.0491 0.0596 0.0180 -0.0618 0.0257 0.0080 0.0416 113 N6 2pz 0.8069 -0.0186 0.0483 -0.1481 -0.0612 -0.0661 0.0178 0.1934 -0.1328 -0.0216 Orbital 81 82 83 Energy 2.2021 2.2426 2.2557 1 FE1 1s 0.0012 0.0060 -0.1332 2 FE1 1s 0.0046 0.0216 -0.4837 3 FE1 1s -0.0038 -0.0104 0.2464 4 FE1 1s -0.0091 -0.0584 0.9231 5 FE1 1s 0.1053 -0.1736 4.0483 6 FE1 1s 0.0064 -0.0178 0.3707 7 FE1 2px -0.0419 -0.0126 0.0000 8 FE1 2px -0.3329 -0.0994 -0.0002 9 FE1 2px 0.4148 0.1141 -0.0003 10 FE1 2px -1.0177 0.0034 0.0007 11 FE1 2px -0.2963 0.0002 -0.0002 12 FE1 2pz 0.0011 0.0053 -0.1029 13 FE1 2pz 0.0091 0.0421 -0.8176 14 FE1 2pz -0.0099 -0.0524 1.0286 15 FE1 2pz 0.0007 0.1024 -1.9976 16 FE1 2pz -0.0231 0.0546 -1.1779 17 FE1 3d0 -0.0012 -0.0004 -0.0056 18 FE1 3d0 0.0052 -0.0031 0.0977 19 FE1 3d0 -0.0174 -0.0267 0.3934 20 FE1 3d1+ -0.0520 -0.0455 -0.0027 21 FE1 3d1+ 0.2519 0.0824 0.0071 22 FE1 3d1+ 0.3272 -0.1737 -0.0132 23 FE1 3d2+ 0.0242 -0.0096 -0.0020 24 FE1 3d2+ -0.1193 0.0515 0.0067 25 FE1 3d2+ -0.1742 0.1140 0.0066 26 FE1 4f0 0.0002 0.0000 -0.0040 27 FE1 4f1+ 0.0120 -0.0036 -0.0005 28 FE1 4f2+ -0.0119 0.0088 0.0004 29 FE1 4f3+ 0.0001 0.0007 -0.0142 30 FE2 1s 0.0014 -0.0050 0.0664 31 FE2 1s 0.0059 -0.0193 0.2552 32 FE2 1s -0.0063 0.0131 -0.1697 33 FE2 1s 0.0152 0.0197 -0.3941 34 FE2 1s -0.1080 0.1834 -4.0457 35 FE2 1s -0.0060 0.0199 -0.4287 36 FE2 2px 0.1226 0.0057 0.0017 37 FE2 2px 0.9883 0.0463 0.0134 38 FE2 2px -1.2487 -0.0656 -0.0173 39 FE2 2px 1.3044 0.2285 0.0223 40 FE2 2px 0.3913 0.0773 0.0055 41 FE2 2pz -0.0017 0.0023 -0.0394 42 FE2 2pz -0.0134 0.0184 -0.3185 43 FE2 2pz 0.0167 -0.0255 0.4393 44 FE2 2pz -0.0062 0.0892 -1.5445 45 FE2 2pz -0.0246 0.0609 -1.3106 46 FE2 3d0 0.0009 -0.0015 0.0329 47 FE2 3d0 -0.0041 0.0083 -0.1849 48 FE2 3d0 0.0435 0.0385 -0.3215 49 FE2 3d1+ -0.0187 0.0313 0.0021 50 FE2 3d1+ 0.0507 -0.0386 -0.0039 51 FE2 3d1+ 0.3466 0.2038 0.0045 52 FE2 3d2+ -0.0542 -0.0198 -0.0011 53 FE2 3d2+ 0.1327 0.0835 0.0034 54 FE2 3d2+ 0.5154 0.2065 0.0285 55 FE2 4f0 -0.0001 -0.0002 0.0082 56 FE2 4f1+ -0.0016 -0.0059 -0.0004 57 FE2 4f2+ -0.0116 -0.0135 -0.0007 58 FE2 4f3+ -0.0002 -0.0002 0.0016 59 H1 1s 0.1076 0.0100 0.0196 60 H1 1s 0.1994 0.2827 -0.0141 61 H23 1s -0.1166 -0.0200 0.0295 62 H23 1s -0.2100 -0.2738 -0.0945 63 O1 1s -0.0765 -0.7813 -0.1835 64 O1 1s -0.2842 -1.1972 -0.3183 65 O1 2px 0.1569 -0.0314 0.0059 66 O1 2px -0.3872 -0.0058 0.0341 67 O1 2px -0.2021 -0.2524 0.0881 68 O1 2pz -0.0206 0.0035 -0.0148 69 O1 2pz 0.3108 0.0295 -0.0662 70 O1 2pz 0.6519 0.0924 -0.3121 71 O1 3d0 -0.2076 0.3851 -0.2520 72 O1 3d1+ -0.2521 -0.0487 0.2784 73 O1 3d2+ -0.0825 0.2883 -0.1319 74 O23 1s 0.0912 0.7919 -0.2141 75 O23 1s 0.3099 1.2139 -0.3898 76 O23 2px 0.0709 0.0006 -0.0037 77 O23 2px -0.1703 -0.0834 -0.0493 78 O23 2px -0.0959 0.0304 -0.1060 79 O23 2py 0.1510 -0.0308 -0.0051 80 O23 2py -0.3784 0.0280 -0.0837 81 O23 2py -0.1905 -0.2857 -0.2135 82 O23 2pz 0.0187 -0.0012 -0.0321 83 O23 2pz -0.3080 -0.0193 -0.1329 84 O23 2pz -0.7450 -0.0762 -0.6718 85 O23 3d2- 0.1355 0.2328 -0.2306 86 O23 3d1- 0.0655 0.0477 -0.4807 87 O23 3d0 0.2247 -0.3365 -0.5389 88 O23 3d1+ -0.6129 -0.0900 -0.2812 89 O23 3d2+ 0.0543 0.9219 0.2021 90 N12 1s 0.0013 -0.0005 -0.0023 91 N12 2px 0.0350 -0.0112 -0.0583 92 N12 2px -0.0134 0.0012 -0.0536 93 N12 2py -0.0182 0.0014 -0.1011 94 N12 2py 0.0038 0.0295 -0.0836 95 N12 2pz 0.0023 -0.0159 -0.0589 96 N12 2pz -0.0545 0.0684 0.0083 97 N3 1s -0.0011 0.0004 -0.0015 98 N3 2px 0.0004 -0.0131 0.0649 99 N3 2px 0.0059 0.0231 0.0471 100 N3 2pz -0.0008 0.0206 -0.0283 101 N3 2pz 0.0505 -0.0686 -0.0033 102 N45 1s -0.0002 -0.0014 0.0030 103 N45 2px 0.0102 -0.0175 0.0332 104 N45 2px -0.2375 -0.0389 0.0553 105 N45 2py 0.0438 -0.0046 0.0584 106 N45 2py 0.1635 0.0504 0.1219 107 N45 2pz -0.0422 0.0163 -0.0431 108 N45 2pz -0.0035 -0.0537 -0.0490 109 N6 1s 0.0009 0.0013 0.0013 110 N6 2px 0.0433 -0.0055 -0.0343 111 N6 2px -0.0022 0.0257 -0.0586 112 N6 2pz 0.0372 -0.0144 -0.0208 113 N6 2pz 0.0281 0.0694 -0.0238 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2612 -2.9773 -1.5358 -0.9139 -0.8374 -0.7866 -0.7711 -0.7367 -0.7158 -1.1270 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 0.0096 -0.0018 0.0056 -0.0002 -0.0002 2 FE1 2py -0.0007 0.7332 -0.0310 0.0392 -0.0110 0.0680 -0.0127 0.0398 -0.0013 -0.0011 3 FE1 2py 0.0000 0.3968 -0.0109 0.0168 -0.0103 0.0320 -0.0141 0.0478 -0.0015 -0.0020 4 FE1 2py -0.0043 0.0064 0.0156 -0.0050 0.0450 -0.0867 -0.0355 -0.0084 0.0033 0.0408 5 FE1 2py 0.0000 0.0004 -0.0018 -0.0109 -0.0363 -0.0581 0.1201 -0.2319 0.0064 -0.0063 6 FE1 3d2- 0.0000 0.0004 -0.0085 0.0136 0.0061 0.0259 0.0528 -0.0182 -0.0015 -0.0238 7 FE1 3d2- -0.0001 0.0006 -0.0061 0.0025 0.0044 0.0098 0.0482 -0.0295 -0.0006 -0.0120 8 FE1 3d2- 0.0036 -0.0006 -0.0056 0.0304 0.0719 0.0080 -0.0222 -0.0805 0.0037 0.0384 9 FE1 3d1- -0.0001 0.0000 -0.0129 0.0400 -0.0052 0.0308 0.0238 -0.0488 0.0011 0.0088 10 FE1 3d1- 0.0011 0.0010 -0.0105 0.0181 -0.0050 0.0146 0.0265 -0.0662 0.0016 0.0013 11 FE1 3d1- -0.0006 0.0001 0.0043 -0.0105 -0.0493 -0.0043 0.1414 -0.2027 0.0022 -0.0484 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0003 -0.0004 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0005 0.0008 -0.0008 -0.0003 -0.0010 -0.0016 -0.0012 0.0001 -0.0001 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0002 15 FE2 2py -0.1127 -0.0001 -0.0048 0.0069 -0.0095 -0.0081 -0.0017 0.0004 0.0002 0.0023 16 FE2 2py -0.7495 -0.0010 -0.0339 0.0497 -0.0684 -0.0587 -0.0123 0.0032 0.0014 0.0172 17 FE2 2py -0.3820 -0.0006 -0.0083 0.0115 -0.0471 -0.0179 0.0042 0.0094 0.0007 -0.0082 18 FE2 2py 0.0044 0.0001 0.0327 -0.0683 0.0564 0.1130 0.0752 -0.0544 -0.0120 -0.0427 19 FE2 2py 0.0006 0.0000 -0.0010 0.0120 0.2613 0.0445 -0.1144 0.0013 0.0008 0.0637 20 FE2 3d2- -0.0012 0.0000 -0.0141 0.0407 0.0645 -0.0800 0.0117 0.0336 -0.0022 -0.5505 21 FE2 3d2- 0.0000 -0.0002 -0.0110 0.0232 0.0629 -0.0463 0.0011 0.0252 -0.0010 -0.1088 22 FE2 3d2- -0.0045 -0.0008 -0.0015 0.0201 0.0780 -0.0367 0.0393 -0.0868 -0.0028 0.0396 23 FE2 3d1- 0.0031 0.0000 0.0217 -0.0930 -0.0684 0.0462 0.0598 0.0119 -0.0034 0.7292 24 FE2 3d1- 0.0017 0.0005 0.0168 -0.0539 -0.0805 0.0189 0.0506 0.0095 -0.0021 0.1476 25 FE2 3d1- 0.0005 -0.0004 0.0070 -0.0479 -0.1810 0.0049 0.1514 -0.0515 -0.0125 -0.1167 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0002 0.0001 0.0020 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0013 -0.0008 -0.0019 0.0016 0.0012 -0.0001 0.0010 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0017 0.0005 -0.0007 -0.0004 0.0001 0.0000 -0.0006 29 H23 1s -0.0006 0.0001 -0.1613 -0.3177 0.0259 -0.0116 -0.0668 -0.0407 0.0028 -0.0423 30 H23 1s -0.0034 0.0008 -0.0177 -0.1331 -0.1339 0.0113 -0.0481 0.1166 -0.0077 -0.0769 31 O1 2py -0.0006 0.0006 0.0039 -0.0664 0.1331 -0.1111 0.3897 0.2249 0.3347 0.0057 32 O1 2py -0.0010 0.0012 0.0009 -0.0503 0.0978 -0.0928 0.3205 0.1998 0.2844 0.0038 33 O1 2py -0.0007 -0.0003 0.0007 -0.0157 -0.1133 -0.0049 0.0535 0.1747 0.0771 -0.0414 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0015 -0.0001 -0.0001 0.0015 0.0012 0.0034 0.0003 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0010 0.0003 -0.0015 -0.0019 -0.0018 -0.0001 36 O23 1s -0.0039 0.0055 0.6237 -0.0916 -0.0240 -0.0178 -0.0531 0.0055 0.0037 -0.0740 37 O23 1s 0.0095 -0.0068 -0.7404 0.1441 -0.0618 0.0395 0.1270 0.1308 -0.0155 0.0994 38 O23 2px 0.0030 -0.0029 0.0208 0.3971 -0.1310 0.1162 -0.2295 -0.1244 0.6341 0.0494 39 O23 2px 0.0009 -0.0026 0.0027 0.3269 -0.1245 0.1015 -0.1847 -0.0900 0.5308 0.0494 40 O23 2px 0.0001 -0.0002 0.0102 0.0646 -0.0169 0.0131 -0.0412 -0.0534 0.1414 0.0254 41 O23 2py 0.0038 -0.0040 0.0448 0.5598 0.0335 -0.0311 0.3036 0.1464 -0.3738 0.0974 42 O23 2py 0.0004 -0.0020 0.0100 0.4689 -0.0311 -0.0200 0.2520 0.1681 -0.3186 0.0942 43 O23 2py -0.0047 -0.0010 0.0210 0.0846 -0.2267 0.0149 0.0220 0.2416 -0.0951 -0.0417 44 O23 2pz -0.0045 -0.0048 0.0076 -0.0637 -0.0184 0.7530 0.2568 -0.0667 -0.0106 -0.1505 45 O23 2pz -0.0063 -0.0047 0.0090 -0.0416 0.0247 0.6278 0.1687 -0.0189 -0.0062 -0.1320 46 O23 2pz -0.0079 0.0012 0.0024 -0.0196 -0.2003 0.0372 0.2661 -0.1892 -0.0009 -0.0961 47 O23 3d2- 0.0009 -0.0011 -0.0217 -0.0160 0.0005 -0.0009 -0.0015 -0.0004 -0.0041 -0.0031 48 O23 3d1- -0.0015 -0.0017 0.0015 -0.0036 0.0046 0.0016 -0.0051 0.0023 0.0023 0.0035 49 O23 3d0 0.0007 -0.0008 0.0073 0.0165 -0.0023 -0.0051 0.0029 0.0046 -0.0005 0.0031 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0024 0.0039 0.0014 -0.0008 0.0033 -0.0038 0.0019 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0116 -0.0005 0.0004 0.0022 0.0011 -0.0058 0.0022 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0053 -0.0244 0.0548 -0.1264 0.0033 -0.0015 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0165 0.0645 -0.1357 0.3179 -0.0063 0.0023 54 N12 2px -0.0014 -0.0011 0.0031 -0.0121 -0.0282 0.0590 -0.1285 0.3204 -0.0123 -0.0080 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0282 0.1044 -0.2351 0.5419 -0.0154 0.0055 56 N12 2py -0.0005 -0.0037 -0.0038 -0.0038 -0.0337 0.1402 -0.2953 0.6791 -0.0161 0.0079 57 N12 2pz 0.0000 -0.0021 0.0000 -0.0056 -0.0253 0.0924 -0.1981 0.4495 -0.0116 0.0037 58 N12 2pz 0.0000 -0.0023 -0.0021 0.0006 -0.0076 0.0894 -0.2470 0.5327 -0.0130 0.0185 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0034 0.0000 -0.0037 0.0013 0.0007 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0096 0.0205 -0.0355 0.0626 -0.0031 0.0103 61 N45 1s -0.0020 0.0000 -0.0008 0.0156 0.1303 0.0123 -0.0411 -0.0124 0.0018 0.0282 62 N45 2px 0.0012 0.0000 0.0005 -0.0369 -0.3264 -0.0366 0.0994 0.0337 -0.0014 -0.0795 63 N45 2px 0.0034 0.0004 0.0012 -0.0351 -0.3259 -0.0192 0.0784 0.0491 -0.0003 -0.0960 64 N45 2py 0.0019 0.0000 0.0016 -0.0645 -0.5597 -0.0534 0.1708 0.0550 -0.0090 -0.1385 65 N45 2py 0.0053 -0.0002 -0.0044 -0.0699 -0.7167 -0.0806 0.2148 0.0693 -0.0116 -0.2119 66 N45 2pz -0.0019 0.0000 -0.0006 0.0504 0.4596 0.0474 -0.1327 -0.0431 0.0055 0.1110 67 N45 2pz -0.0010 0.0002 -0.0044 0.0643 0.4928 0.0421 -0.2027 -0.0336 0.0132 0.1709 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 0.0050 -0.0009 -0.0015 0.0017 0.0000 69 N6 2py -0.0008 -0.0005 -0.0032 -0.0030 -0.0654 -0.0232 0.0363 -0.0077 -0.0012 -0.0208 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1958 -0.8483 -0.8976 -0.1612 -0.1331 -0.0814 -0.0546 -0.0262 -0.0184 -0.0170 1 FE1 2py -0.0008 0.0013 0.0000 -0.0020 0.0018 -0.0025 -0.0002 0.0014 0.0005 0.0008 2 FE1 2py -0.0054 0.0097 -0.0004 -0.0144 0.0126 -0.0177 -0.0016 0.0099 0.0034 0.0057 3 FE1 2py -0.0016 -0.0065 0.0013 0.0075 0.0009 -0.0150 0.0036 0.0132 0.0031 -0.0021 4 FE1 2py 0.0030 -0.0284 0.0066 -0.2761 0.0472 0.5120 0.1517 -0.2682 -0.0025 0.1344 5 FE1 2py -0.0044 0.0570 -0.0132 0.2865 -2.2797 -0.3527 -1.1334 -0.3482 0.0823 0.4549 6 FE1 3d2- 0.0057 -0.3288 0.8191 0.0137 0.0015 0.0167 0.0161 0.0089 -0.0248 -0.0457 7 FE1 3d2- 0.0027 -0.0908 0.2504 0.0144 -0.0108 -0.0233 -0.0136 -0.0093 -0.0173 -0.0289 8 FE1 3d2- -0.0037 0.0461 -0.0033 -0.0874 0.2679 0.4813 0.3236 0.4529 0.0679 0.0036 9 FE1 3d1- -0.0265 -0.8281 -0.3086 0.0050 0.0223 0.0226 0.0264 0.0002 0.0216 0.0420 10 FE1 3d1- -0.0109 -0.2576 -0.1053 0.0168 -0.0003 -0.0106 0.0016 -0.0001 0.0167 0.0294 11 FE1 3d1- 0.0026 0.1039 -0.0266 0.0482 0.3224 -0.2284 0.0468 -0.0843 -0.0743 -0.1184 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0001 0.0005 13 FE1 4f2- -0.0001 -0.0004 0.0003 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0007 0.0015 14 FE1 4f1- -0.0001 0.0002 0.0001 0.0000 0.0000 0.0003 0.0002 0.0008 -0.0002 -0.0003 15 FE2 2py -0.0005 0.0001 0.0008 -0.0035 -0.0005 -0.0021 -0.0017 0.0036 0.0024 0.0032 16 FE2 2py -0.0037 0.0006 0.0058 -0.0256 -0.0038 -0.0154 -0.0125 0.0264 0.0174 0.0235 17 FE2 2py 0.0013 -0.0011 0.0014 0.0078 -0.0100 -0.0036 -0.0032 -0.0008 0.0115 0.0171 18 FE2 2py 0.0076 0.0353 -0.0244 -0.2555 0.2269 0.3912 0.3070 0.0222 -0.1813 -0.3233 19 FE2 2py -0.0013 -0.0085 0.0068 1.5469 1.4982 -1.0219 0.0489 1.6678 0.0118 -0.3907 20 FE2 3d2- -0.7247 0.0158 -0.0044 0.0070 -0.0011 0.0456 -0.0313 -0.0224 0.0039 0.0069 21 FE2 3d2- -0.1653 -0.0016 0.0004 0.0110 0.0172 -0.0103 -0.0041 -0.0038 0.0000 -0.0108 22 FE2 3d2- 0.0126 0.0361 -0.0064 -0.0907 -0.3004 0.2331 0.0248 0.1402 0.0159 0.2231 23 FE2 3d1- -0.5479 0.0129 0.0267 0.0205 0.0243 -0.0074 -0.0330 -0.0216 -0.0068 -0.0082 24 FE2 3d1- -0.1245 0.0032 0.0027 -0.0242 0.0079 0.0446 -0.0071 -0.0153 0.0016 0.0009 25 FE2 3d1- 0.0229 0.0410 -0.0228 0.2563 0.1616 -0.1679 0.0513 0.2891 -0.0514 -0.0063 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0005 -0.0002 0.0018 -0.0008 27 FE2 4f2- 0.0009 0.0001 0.0000 0.0004 0.0006 0.0010 -0.0010 -0.0023 -0.0010 -0.0008 28 FE2 4f1- 0.0005 -0.0001 0.0003 0.0000 0.0001 0.0009 -0.0005 0.0016 0.0007 0.0007 29 H23 1s 0.0097 -0.0379 -0.0037 0.0002 0.0089 -0.0585 -0.0727 -0.0232 -0.0250 -0.0387 30 H23 1s 0.0104 -0.0700 0.0045 -0.2543 0.0219 0.7123 0.5327 -0.2586 0.0476 0.0975 31 O1 2py 0.0628 -0.0130 -0.0480 -0.0488 0.0289 0.0705 -0.0310 0.0830 -0.0490 -0.0003 32 O1 2py 0.0593 -0.0170 -0.0482 -0.0075 0.0242 0.0972 -0.0319 0.1546 -0.0892 -0.0003 33 O1 2py 0.0077 -0.0436 -0.0035 -0.3160 0.1388 -0.2481 0.1275 -1.0531 0.3490 -0.1283 34 O1 3d2- 0.0004 -0.0004 -0.0013 -0.0014 0.0005 -0.0029 -0.0018 -0.0013 0.0024 0.0003 35 O1 3d1- 0.0001 0.0002 0.0013 -0.0002 -0.0015 0.0012 -0.0040 -0.0006 0.0005 0.0060 36 O23 1s 0.0047 -0.0719 0.0123 -0.0532 0.0273 -0.0832 -0.0763 0.0302 -0.0028 -0.0042 37 O23 1s 0.0032 0.1205 -0.0303 0.3588 -0.1412 0.0152 0.0761 -0.0360 -0.0288 -0.0122 38 O23 2px -0.0649 0.0528 0.0401 0.0081 -0.0013 -0.1377 -0.0490 -0.0797 -0.0896 0.0047 39 O23 2px -0.0614 0.0661 0.0387 -0.0778 0.0225 -0.1160 -0.0557 -0.1519 -0.1806 0.0172 40 O23 2px -0.0029 0.0399 0.0050 -0.2967 -0.0246 1.6661 1.1058 0.3592 0.7183 0.1096 41 O23 2py 0.0156 0.0655 -0.0263 -0.0953 0.0590 -0.1080 -0.1632 -0.0202 -0.0124 -0.1027 42 O23 2py 0.0150 0.0801 -0.0293 -0.1736 0.0893 -0.0424 -0.2036 -0.0723 -0.0235 -0.1804 43 O23 2py 0.0083 -0.0175 -0.0001 -1.0466 0.2409 2.5969 2.3949 -0.8945 0.0413 0.7639 44 O23 2pz -0.0352 0.0964 -0.0588 -0.0653 -0.0878 -0.0183 -0.0152 0.1066 0.0128 -0.0205 45 O23 2pz -0.0346 0.0982 -0.0576 -0.0881 -0.1033 -0.0034 -0.0284 0.1401 0.0283 -0.0294 46 O23 2pz 0.0033 0.0977 -0.0329 -0.0191 -1.0338 -0.0640 -0.4439 -1.0938 0.0685 0.8630 47 O23 3d2- 0.0010 -0.0032 -0.0009 0.0039 -0.0021 0.0021 0.0031 -0.0041 -0.0013 0.0015 48 O23 3d1- -0.0004 -0.0046 0.0016 -0.0004 -0.0029 0.0009 -0.0002 0.0021 0.0028 -0.0015 49 O23 3d0 -0.0006 0.0017 0.0022 -0.0069 0.0024 -0.0038 0.0008 0.0039 0.0027 0.0047 50 O23 3d1+ -0.0003 -0.0027 -0.0006 0.0000 0.0001 -0.0012 0.0045 0.0021 -0.0061 -0.0025 51 O23 3d2+ -0.0001 0.0015 -0.0009 -0.0038 0.0018 -0.0043 -0.0036 0.0023 -0.0021 0.0020 52 N12 1s -0.0016 0.0202 -0.0035 -0.0114 0.0135 -0.0066 0.0036 0.0000 0.0034 0.0094 53 N12 2px 0.0033 -0.0590 0.0184 -0.0026 0.0427 -0.0220 0.0216 -0.0695 0.0998 0.1617 54 N12 2px 0.0041 -0.0966 0.0141 0.0015 0.1327 -0.1731 -0.0100 -0.3112 0.2516 0.5119 55 N12 2py 0.0055 -0.1058 0.0201 0.0210 -0.0073 0.0378 0.0296 -0.0088 -0.0120 -0.0250 56 N12 2py 0.0061 -0.2000 0.0400 -0.0509 0.1999 0.1761 0.1369 -0.0982 -0.0117 -0.0551 57 N12 2pz 0.0035 -0.0881 0.0122 -0.0057 0.0240 0.0429 0.0215 0.0712 -0.0848 -0.1556 58 N12 2pz 0.0041 -0.1635 0.0366 -0.0825 0.1615 0.2151 0.1084 0.1936 -0.2291 -0.4650 59 N3 2py -0.0001 -0.0018 -0.0057 0.0114 -0.0358 0.0311 -0.0055 0.0360 -0.0542 -0.1242 60 N3 2py -0.0007 -0.0160 0.0079 -0.0276 0.0026 0.2219 0.0796 0.1746 -0.1665 -0.3468 61 N45 1s -0.0038 -0.0008 0.0030 -0.0258 -0.0059 -0.0046 0.0041 0.0140 0.0074 0.0073 62 N45 2px 0.0062 0.0002 -0.0064 -0.0470 -0.0479 -0.0803 0.1571 0.0003 0.2514 -0.1688 63 N45 2px 0.0084 -0.0085 -0.0053 -0.1634 -0.0862 -0.2672 0.5184 -0.0186 0.7632 -0.6185 64 N45 2py 0.0167 0.0023 -0.0119 0.0398 -0.0013 0.0599 0.0708 -0.2504 -0.2262 -0.0019 65 N45 2py 0.0205 0.0047 -0.0169 -0.1059 -0.0606 0.2040 0.3104 -0.8032 -0.7495 -0.0925 66 N45 2pz -0.0155 -0.0010 0.0079 0.0051 -0.0115 -0.1281 0.2210 -0.1092 -0.0713 -0.1099 67 N45 2pz -0.0173 -0.0151 0.0185 0.0274 0.0372 -0.2540 0.6532 -0.3364 -0.1874 -0.3598 68 N6 2py 0.0030 0.0009 -0.0003 0.0582 0.0436 0.1140 -0.1004 -0.1553 0.1145 -0.1163 69 N6 2py 0.0026 0.0094 -0.0037 0.0831 0.0565 0.3971 -0.2848 -0.4625 0.3558 -0.3374 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0054 0.0266 0.0352 0.0712 0.0790 0.1092 0.1433 0.1926 0.2276 0.2482 1 FE1 2py 0.0034 0.0010 0.0014 -0.0042 -0.0014 -0.0021 0.0157 -0.0082 -0.0037 0.0018 2 FE1 2py 0.0248 0.0075 0.0099 -0.0302 -0.0104 -0.0155 0.1141 -0.0599 -0.0271 0.0129 3 FE1 2py -0.0139 -0.0002 0.0123 -0.0383 -0.0197 -0.0058 0.0927 -0.0477 -0.0486 0.0236 4 FE1 2py 0.2769 0.0042 -0.4148 0.8161 0.3585 0.2689 -1.4018 0.5181 0.7629 -0.5069 5 FE1 2py 1.6920 0.3762 -0.0997 0.3707 0.6516 -0.7917 0.5204 -0.2188 -0.5745 0.1526 6 FE1 3d2- -0.0133 -0.0106 -0.0321 0.0076 0.0012 -0.0007 0.0326 -0.0281 -0.0288 -0.0904 7 FE1 3d2- -0.0169 -0.0093 -0.0584 0.0087 0.0060 -0.0213 -0.0085 0.0259 -0.0599 -0.1259 8 FE1 3d2- 0.0647 0.0343 0.9675 -0.2924 -0.2652 0.3281 -0.4011 -0.1068 0.5758 2.7202 9 FE1 3d1- 0.0184 0.0073 0.0026 -0.0009 0.0034 -0.0127 0.0452 0.0010 -0.0245 0.0819 10 FE1 3d1- 0.0104 0.0077 0.0312 -0.0165 -0.0035 -0.0127 -0.0455 0.0368 0.0085 0.0977 11 FE1 3d1- -0.2965 -0.0777 -0.7078 0.1512 0.1506 -0.0728 0.0788 0.3734 -0.5838 -1.9086 12 FE1 4f3- 0.0006 -0.0016 -0.0004 0.0003 0.0016 0.0001 0.0006 0.0000 -0.0002 -0.0006 13 FE1 4f2- 0.0012 0.0006 -0.0008 0.0004 -0.0002 0.0000 0.0012 -0.0008 -0.0023 0.0000 14 FE1 4f1- 0.0012 0.0000 -0.0010 -0.0002 -0.0002 0.0001 0.0011 0.0014 -0.0025 0.0006 15 FE2 2py 0.0044 0.0000 0.0056 0.0061 -0.0050 0.0172 0.0057 0.0010 -0.0006 -0.0069 16 FE2 2py 0.0323 0.0000 0.0415 0.0454 -0.0366 0.1269 0.0423 0.0073 -0.0041 -0.0511 17 FE2 2py 0.0271 -0.0015 0.0117 0.0266 -0.0300 0.0740 0.0320 0.0169 -0.0229 -0.0296 18 FE2 2py -0.6977 -0.0172 -0.1518 -0.8586 0.3690 -1.5741 -0.5067 -0.4103 0.5109 0.5598 19 FE2 2py -0.2117 -0.1082 1.4565 -0.1963 -0.3395 0.4179 -0.4512 0.6049 0.0105 0.1951 20 FE2 3d2- -0.0166 -0.0057 0.0192 -0.0096 -0.0333 0.0385 -0.0271 -0.0723 -0.0384 0.0027 21 FE2 3d2- -0.0325 -0.0100 0.0182 -0.0319 -0.0369 0.0057 -0.0522 -0.0409 -0.0510 0.0376 22 FE2 3d2- 0.7272 0.2116 -0.6139 0.6208 0.9909 -0.7581 1.1190 1.9033 0.8464 -0.9088 23 FE2 3d1- -0.0151 0.0001 -0.0139 -0.0131 0.0069 -0.0297 -0.0233 -0.0771 0.0053 0.0149 24 FE2 3d1- -0.0062 -0.0062 0.0299 -0.0046 -0.0437 0.0647 0.0046 -0.0605 -0.0255 -0.0137 25 FE2 3d1- 0.3174 0.1195 -0.2411 0.4943 0.7554 -0.4117 0.4789 1.4039 0.8857 -0.7167 26 FE2 4f3- 0.0004 0.0008 -0.0010 0.0005 0.0012 -0.0001 0.0001 0.0003 -0.0002 -0.0004 27 FE2 4f2- 0.0006 0.0001 -0.0001 0.0003 0.0010 -0.0018 -0.0011 -0.0007 0.0020 0.0016 28 FE2 4f1- -0.0001 -0.0002 0.0007 -0.0007 -0.0015 0.0013 0.0006 0.0018 -0.0023 0.0012 29 H23 1s 0.0081 0.0051 0.0467 0.0345 0.0296 0.0134 0.0040 -0.1615 0.2281 -0.0981 30 H23 1s -0.2060 0.0196 -0.0541 0.0987 0.1300 0.2351 0.0941 -2.1641 3.3514 -0.9739 31 O1 2py 0.0589 0.0547 0.0787 -0.0173 0.0463 0.0307 0.0005 -0.0968 -0.1022 -0.0913 32 O1 2py 0.0854 0.1156 0.1939 -0.0804 0.1204 0.0709 -0.0504 -0.2271 -0.2844 -0.2254 33 O1 2py -1.0274 -0.8631 -1.1617 0.2174 -1.7699 0.3032 0.1825 -0.8074 -0.2157 -0.7388 34 O1 3d2- 0.0000 -0.0033 -0.0013 0.0017 -0.0097 0.0054 0.0080 -0.0103 -0.0054 -0.0083 35 O1 3d1- -0.0024 -0.0038 0.0031 0.0013 -0.0012 0.0062 -0.0062 -0.0014 0.0003 0.0072 36 O23 1s 0.0611 0.0137 0.0522 0.0135 -0.0019 0.0385 0.0658 -0.0783 0.0297 -0.0429 37 O23 1s -0.1491 -0.0243 -0.2693 -0.0614 0.1657 -0.4791 -0.7364 0.6488 -0.3939 0.3044 38 O23 2px -0.0799 0.0920 -0.0390 -0.0514 0.1222 0.0314 -0.0294 -0.0045 0.2544 0.0512 39 O23 2px -0.1430 0.2311 -0.1380 -0.1256 0.4017 0.1007 -0.0531 -0.0582 0.7981 0.1254 40 O23 2px 0.7173 -0.9158 0.4223 1.3661 -1.0652 -1.4578 0.1486 0.0771 2.0813 0.3641 41 O23 2py 0.0493 -0.0360 0.1034 0.0705 0.0190 -0.0700 -0.0373 -0.1819 0.2742 -0.0809 42 O23 2py 0.0857 -0.0814 0.1840 0.2154 0.0640 -0.2008 -0.1683 -0.5084 0.8965 -0.2187 43 O23 2py -1.6143 0.3263 -1.7831 -1.0112 0.2933 1.4457 0.4626 -1.8032 2.5683 -0.9779 44 O23 2pz -0.1157 -0.0265 0.1257 -0.0475 -0.0733 0.0860 -0.0210 0.1547 0.0654 -0.1408 45 O23 2pz -0.1615 -0.0451 0.3053 -0.1713 -0.2214 0.1793 -0.0578 0.3608 0.1622 -0.3354 46 O23 2pz 2.2182 0.3619 -3.1451 3.5691 2.2711 0.0701 0.6877 0.5909 -0.4057 -2.1782 47 O23 3d2- -0.0045 0.0024 -0.0022 -0.0017 0.0037 0.0077 0.0026 -0.0122 0.0196 -0.0064 48 O23 3d1- -0.0060 0.0029 0.0050 -0.0110 -0.0049 -0.0074 0.0042 0.0040 0.0012 0.0005 49 O23 3d0 0.0066 0.0018 0.0000 0.0001 -0.0004 0.0035 0.0129 0.0155 0.0002 0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0000 -0.0094 0.0004 -0.0111 0.0098 0.0040 0.0006 -0.0077 51 O23 3d2+ 0.0005 0.0054 -0.0006 -0.0075 0.0025 0.0123 0.0070 -0.0062 -0.0200 -0.0065 52 N12 1s 0.0212 0.0065 0.0044 -0.0015 0.0095 -0.0274 0.0860 -0.0359 -0.0069 0.0123 53 N12 2px 0.0099 -0.2314 0.0619 -0.1266 0.1669 0.0053 -0.0271 0.0042 0.0089 -0.0964 54 N12 2px -0.0037 -0.7341 -0.0714 -0.4188 0.7370 -0.0156 -0.4709 0.3088 -0.1118 -1.4181 55 N12 2py -0.2559 0.1064 0.0741 0.2283 0.0135 -0.0280 0.0372 0.0188 0.0001 0.0030 56 N12 2py -0.7806 0.3333 0.1168 0.9865 0.0642 -0.0267 -0.4753 0.3810 0.0202 -0.1226 57 N12 2pz 0.1079 -0.0156 -0.1454 -0.1419 -0.1382 0.0928 -0.0228 -0.0112 0.1088 0.0542 58 N12 2pz 0.2873 -0.0594 -0.2528 -0.6589 -0.7104 0.5820 -0.8794 0.1139 0.6490 0.8118 59 N3 2py -0.0696 -0.1770 -0.0043 0.0503 0.1292 0.0932 0.0426 -0.0029 -0.0204 0.0841 60 N3 2py -0.1889 -0.5435 0.1528 0.1598 0.4661 0.4734 0.1686 -0.1112 0.0520 1.1682 61 N45 1s 0.0139 -0.0002 0.0493 0.0242 -0.0196 0.0746 0.0010 0.0241 0.0153 -0.0125 62 N45 2px 0.0134 0.0803 -0.0192 -0.0241 0.1118 0.0303 -0.0753 -0.0950 -0.0265 0.0236 63 N45 2px -0.2126 0.2711 0.0043 -0.4075 0.2699 -0.0144 -0.7292 -1.1274 -0.4514 0.5287 64 N45 2py 0.0444 -0.0299 0.0732 -0.0087 -0.0418 -0.0698 0.0176 0.0158 0.0038 0.0188 65 N45 2py -0.0033 -0.1368 0.1841 -0.2667 -0.1029 -0.7565 -0.0369 -0.0106 -0.0417 0.2626 66 N45 2pz 0.0895 0.0137 0.1989 -0.0085 -0.0051 0.0001 -0.0382 0.0171 -0.0811 0.0225 67 N45 2pz 0.2938 -0.0083 1.2723 -0.1072 -0.5246 0.7391 -0.3073 -0.3484 -0.4775 0.2645 68 N6 2py 0.0181 0.0571 0.0379 -0.0696 0.0412 0.0204 0.0678 0.0829 0.0036 -0.0163 69 N6 2py 0.1735 0.2724 0.0357 -0.1729 0.3761 -0.0221 0.5927 0.9439 0.3045 -0.3420 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2723 0.3498 0.7171 0.7844 0.8553 0.9912 1.1005 1.1981 1.2174 1.2320 1 FE1 2py 0.0016 -0.0182 0.0051 -0.0165 0.0099 0.0019 0.0027 0.0045 0.0054 0.0002 2 FE1 2py 0.0118 -0.1336 0.0377 -0.1235 0.0741 0.0144 0.0203 0.0343 0.0415 0.0017 3 FE1 2py -0.0034 -0.1370 -0.0177 0.0727 -0.0257 -0.0100 -0.0084 -0.0153 -0.0336 -0.0019 4 FE1 2py 0.8864 2.2611 0.3458 -0.2754 -0.1499 0.1695 0.1319 -0.3848 0.1206 0.0114 5 FE1 2py -0.3197 1.2148 -0.3811 0.5150 -0.3144 -0.2222 -0.0433 0.3932 -0.2045 -0.0167 6 FE1 3d2- -0.0424 0.0124 -0.0532 0.0092 -0.0779 -0.4547 0.2112 -0.1313 0.0871 0.0118 7 FE1 3d2- -0.0368 0.0177 0.1207 -0.1683 0.2321 0.9682 -0.4801 0.2494 -0.1763 -0.0242 8 FE1 3d2- 0.9909 -0.7581 0.2228 0.1999 -0.3995 -1.2132 0.5782 0.1299 -0.2019 -0.0415 9 FE1 3d1- -0.0347 0.0130 -0.0349 0.1988 0.0436 0.2790 -0.0479 -0.2462 0.1518 0.0263 10 FE1 3d1- -0.0193 0.0508 0.1194 -0.5858 0.0197 -0.5508 0.0726 0.5033 -0.3455 -0.0568 11 FE1 3d1- -0.1491 -2.2761 -0.4514 0.7746 -0.2057 0.7194 -0.2027 -0.0420 0.2720 0.0557 12 FE1 4f3- 0.0002 -0.0002 -0.0003 0.0003 -0.0003 0.0002 0.0001 -0.0001 0.0002 0.0001 13 FE1 4f2- 0.0017 -0.0037 -0.0009 0.0009 -0.0014 -0.0015 -0.0009 0.0004 -0.0023 -0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 0.0026 0.0012 0.0003 0.0014 0.0016 -0.0011 -0.0001 15 FE2 2py 0.0137 0.0133 -0.0191 -0.0048 0.0068 0.0063 0.0034 0.0062 0.0041 -0.0003 16 FE2 2py 0.1023 0.0994 -0.1447 -0.0363 0.0520 0.0483 0.0262 0.0478 0.0319 -0.0020 17 FE2 2py 0.0617 0.0694 0.0961 0.0247 -0.0381 -0.0271 -0.0463 -0.0534 -0.0191 0.0020 18 FE2 2py -0.6685 -2.1011 -0.4004 0.1979 0.0814 -0.1115 0.5553 -0.0669 0.0853 0.0140 19 FE2 2py -1.0296 -0.7939 0.6631 -0.1063 -0.3469 -0.1372 -0.2677 0.0520 -0.3019 -0.0107 20 FE2 3d2- -0.0421 0.0195 0.0233 -0.1426 -0.4119 0.2019 0.2499 0.0855 0.0415 0.0048 21 FE2 3d2- -0.0112 -0.0155 -0.1997 0.2760 1.0229 -0.4637 -0.6133 -0.2291 -0.0890 -0.0113 22 FE2 3d2- 1.2170 0.0180 0.1075 -0.1052 -1.5280 0.3491 0.2067 0.3910 0.6329 0.0563 23 FE2 3d1- 0.0298 -0.0191 -0.1952 -0.1351 -0.2494 -0.0608 -0.3864 -0.1552 0.1060 0.0099 24 FE2 3d1- 0.0323 0.0563 0.6437 0.3597 0.5062 0.1114 0.9560 0.3950 -0.2827 -0.0283 25 FE2 3d1- -1.2805 -1.8889 -0.9848 -0.2483 -0.6779 0.2451 -0.2069 0.0484 0.6524 0.0630 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0000 -0.0002 0.0002 -0.0002 0.0001 0.0007 -0.0047 27 FE2 4f2- -0.0036 -0.0019 -0.0015 0.0006 0.0018 0.0014 0.0034 0.0017 0.0030 0.0004 28 FE2 4f1- 0.0021 0.0024 0.0019 0.0015 -0.0002 0.0015 -0.0031 -0.0023 0.0016 0.0004 29 H23 1s 0.0194 -0.0063 -0.1358 -0.2544 0.0963 -0.0617 -0.5496 1.1908 -0.4627 -0.0381 30 H23 1s 1.0403 -0.4227 0.1726 0.3461 0.3210 0.4564 1.5442 -2.5351 1.1654 0.1012 31 O1 2py 0.0213 -0.0051 -0.0858 -0.1699 -0.0798 -0.1011 0.0409 0.0159 -0.0432 0.0612 32 O1 2py -0.0041 -0.0077 0.0824 0.1758 0.0445 0.0919 -0.0854 -0.0469 -0.0066 -0.0932 33 O1 2py -0.1033 -0.0347 -0.1980 -0.1559 0.9564 0.4494 -0.1315 -0.2971 0.1072 0.2019 34 O1 3d2- 0.0111 -0.0061 -0.0137 -0.0321 -0.0471 -0.0397 0.0018 0.0014 0.0104 0.0032 35 O1 3d1- 0.0027 0.0089 -0.0218 0.0048 -0.0275 0.0478 -0.0138 0.0010 0.0045 0.0179 36 O23 1s 0.1107 -0.0556 -0.0206 -0.0248 0.0065 -0.0328 -0.2281 0.1155 -0.0899 -0.0090 37 O23 1s -1.7734 0.7021 -0.2500 -0.3454 0.1994 0.0449 -0.0649 0.3094 -0.1630 -0.0049 38 O23 2px 0.0077 -0.0066 0.1196 0.2075 0.0965 0.1348 -0.0193 0.1024 -0.0822 0.1272 39 O23 2px 0.0150 0.0393 -0.0132 -0.0665 -0.0629 -0.0259 0.4181 -0.0792 0.2168 -0.1707 40 O23 2px 1.7360 -0.6759 0.2044 0.1520 -0.7955 -0.2265 0.8407 -0.6083 0.4260 0.3696 41 O23 2py 0.0651 -0.0444 0.0369 0.0238 -0.0026 0.0293 0.0606 0.1866 -0.1555 -0.0652 42 O23 2py 0.0181 0.0271 0.1379 0.2289 -0.0154 0.1388 0.5400 -0.2014 0.2676 0.1138 43 O23 2py 2.7798 -1.0047 -0.0272 -0.0334 0.5601 0.5170 1.1979 -1.6877 1.0300 -0.0977 44 O23 2pz 0.1075 0.2483 -0.0895 0.0585 0.0434 -0.1515 -0.1210 -0.1705 0.0415 0.0095 45 O23 2pz 0.3075 0.8163 -0.0800 0.0220 -0.0493 -0.0244 -0.3338 -0.2783 0.2237 0.0233 46 O23 2pz 0.4004 1.0523 -0.8052 0.2417 -0.7463 0.9628 -0.1403 0.2564 0.3961 0.0472 47 O23 3d2- -0.0058 0.0035 -0.0337 -0.0678 -0.0175 -0.0426 -0.0926 0.1640 -0.0453 -0.0094 48 O23 3d1- -0.0028 -0.0071 0.0243 -0.0188 -0.0167 0.0519 0.0682 0.0969 -0.0440 -0.0230 49 O23 3d0 0.0131 -0.0066 0.0083 0.0213 0.0483 0.0359 -0.0065 -0.0866 0.0379 0.0021 50 O23 3d1+ -0.0044 -0.0144 0.0390 -0.0164 0.0219 -0.0248 0.0552 0.0553 -0.0344 0.0255 51 O23 3d2+ 0.0159 -0.0075 0.0039 0.0023 -0.0434 -0.0206 0.0552 -0.0927 0.0372 -0.0016 52 N12 1s -0.0408 0.0856 0.0420 -0.1370 0.0641 0.0184 -0.0028 -0.0310 0.0197 0.0018 53 N12 2px -0.0479 0.0290 -0.1446 0.4485 -0.2015 0.0780 -0.0912 0.2566 0.1104 -0.2919 54 N12 2px -0.1114 -0.0396 0.1237 -0.4836 0.2279 0.3877 -0.1045 -0.2548 0.0527 0.1773 55 N12 2py -0.0193 0.0668 -0.1734 0.5377 -0.2965 -0.0487 -0.0373 0.2774 -0.2098 0.1354 56 N12 2py 0.4769 -0.1370 0.4397 -1.1539 0.3784 0.2335 -0.0287 -0.1826 0.1573 -0.0800 57 N12 2pz -0.0931 0.1009 -0.2085 0.4987 -0.2008 -0.1938 0.0157 0.1271 -0.2652 -0.0125 58 N12 2pz 0.3252 0.5783 0.4283 -0.9684 0.4000 -0.0317 0.0460 -0.1820 0.1166 -0.0106 59 N3 2py 0.0307 0.0156 0.0387 -0.1170 0.0281 -0.0843 0.0535 -0.0786 -0.1540 -0.1388 60 N3 2py 0.3352 -0.0121 0.1154 -0.1622 -0.0058 -0.2231 0.0808 0.1229 0.0024 0.0539 61 N45 1s -0.0835 -0.0517 -0.1423 -0.0284 0.0482 0.0214 0.0286 0.0026 0.0169 -0.0001 62 N45 2px -0.0612 0.0217 0.4766 0.1166 -0.0714 -0.1793 -0.2569 0.2932 0.5901 0.9794 63 N45 2px -0.0266 0.1773 -0.4978 -0.0084 0.5582 -0.0503 0.1158 -0.3862 -0.5433 -0.7640 64 N45 2py -0.0602 -0.0453 0.5613 0.1163 -0.2100 -0.2219 -0.3290 0.0160 0.0305 -0.5152 65 N45 2py 0.4931 -0.1151 -1.2352 -0.1637 0.4131 0.0139 0.0717 -0.1445 0.1623 0.4020 66 N45 2pz 0.1460 0.0324 -0.5373 -0.0359 0.2269 0.0338 0.3343 0.4660 0.5856 0.0665 67 N45 2pz 0.0718 0.5957 1.1171 0.1646 -0.1189 -0.1337 -0.1625 -0.2630 -0.7430 -0.0773 68 N6 2py 0.0172 -0.0311 -0.1292 -0.0408 -0.0423 0.0465 0.0470 -0.2102 -0.5960 0.5248 69 N6 2py 0.2586 -0.1871 -0.1854 -0.0740 -0.2762 0.0505 -0.0583 0.2360 0.6247 -0.3850 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2579 1.2658 1.2817 1.2950 1.3088 1.3214 1.3326 1.4193 1.4582 2.2020 1 FE1 2py -0.0001 -0.0003 -0.0067 -0.0010 0.0003 0.0060 0.0048 -0.0379 0.0023 -0.0418 2 FE1 2py -0.0009 -0.0023 -0.0514 -0.0079 0.0026 0.0463 0.0370 -0.2915 0.0169 -0.3319 3 FE1 2py 0.0066 0.0022 0.0494 0.0187 -0.0037 -0.0618 -0.0116 0.2535 0.0378 0.4131 4 FE1 2py -0.0161 -0.0043 -0.0424 -0.0329 -0.0100 0.2630 -0.1498 -0.4689 -1.1738 -1.0074 5 FE1 2py -0.0130 0.0271 -0.0153 -0.3338 0.0983 -0.2464 -0.1885 -0.0857 0.1448 -0.2924 6 FE1 3d2- -0.1195 -0.0078 -0.2407 -0.0287 0.0124 -0.0505 0.0601 -0.0164 -0.0431 -0.0240 7 FE1 3d2- 0.2561 0.0179 0.5984 0.1112 -0.0414 0.0910 -0.1340 0.2506 0.2131 0.1171 8 FE1 3d2- 0.0757 -0.0738 -0.9750 0.4811 -0.1943 0.3983 0.3578 -0.3630 0.2954 0.1731 9 FE1 3d1- -0.2583 -0.0038 -0.1978 -0.1791 0.0718 0.1112 0.0676 -0.0596 0.0176 -0.0514 10 FE1 3d1- 0.5533 0.0091 0.4670 0.4530 -0.1728 -0.3654 -0.1309 0.4556 0.1092 0.2486 11 FE1 3d1- -0.3535 0.0368 0.3515 -0.6379 0.2982 -0.1083 0.1449 -0.0612 0.6900 0.3270 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 -0.0015 0.0002 0.0007 0.0001 0.0004 -0.0004 13 FE1 4f2- 0.0005 -0.0002 0.0032 -0.0005 0.0005 0.0047 -0.0014 0.0111 0.0101 0.0111 14 FE1 4f1- 0.0005 0.0000 0.0000 0.0004 -0.0004 -0.0044 -0.0024 0.0127 -0.0015 0.0117 15 FE2 2py -0.0014 0.0001 -0.0076 0.0023 -0.0008 0.0071 0.0088 -0.0465 0.0037 0.1222 16 FE2 2py -0.0110 0.0006 -0.0591 0.0181 -0.0065 0.0551 0.0682 -0.3632 0.0294 0.9855 17 FE2 2py 0.0192 0.0002 0.0482 -0.0261 0.0092 -0.0740 -0.0682 0.3543 -0.0837 -1.2449 18 FE2 2py 0.0232 -0.0128 0.0950 0.1058 -0.0363 0.2605 0.1050 -0.5229 1.2623 1.3012 19 FE2 2py -0.3829 0.0038 -0.1860 0.1338 -0.0352 -0.1288 0.1301 -0.1856 -0.1120 0.3925 20 FE2 3d2- -0.0417 0.0009 -0.0275 -0.0419 0.0243 -0.0433 0.0502 -0.0110 0.0344 0.0563 21 FE2 3d2- 0.1486 -0.0021 0.0927 0.0944 -0.0639 0.0862 -0.1960 0.2162 -0.2279 -0.1402 22 FE2 3d2- -0.1518 -0.0046 0.0487 -0.6388 0.3048 0.3794 0.2948 -0.4107 -0.2711 -0.4948 23 FE2 3d1- 0.0060 0.0025 0.0518 -0.0054 0.0013 -0.0623 -0.0227 0.0402 0.0004 -0.0171 24 FE2 3d1- -0.0457 -0.0081 -0.1509 0.0636 -0.0212 0.2689 0.1177 -0.3875 0.1937 0.0468 25 FE2 3d1- -0.0916 0.0108 0.4323 -0.3255 0.1559 0.1416 0.0604 -0.0138 0.6793 0.3620 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0002 0.0006 0.0002 0.0001 0.0002 0.0004 -0.0003 27 FE2 4f2- 0.0005 0.0001 -0.0023 0.0006 0.0000 -0.0058 0.0034 -0.0124 0.0136 0.0117 28 FE2 4f1- -0.0034 0.0001 0.0004 -0.0007 0.0004 -0.0045 -0.0010 0.0150 -0.0010 -0.0015 29 H23 1s -0.5309 0.0034 -0.8071 -0.4330 0.1915 0.0760 0.3997 -0.4169 0.0387 -0.1921 30 H23 1s 0.9417 -0.0191 1.6079 1.0062 -0.4904 0.5293 -0.8972 -1.2693 0.0761 -0.3480 31 O1 2py 0.0018 -0.5952 0.0536 -0.0695 -0.0860 0.7519 -0.0598 0.1575 0.0040 -0.0067 32 O1 2py 0.0052 0.8015 -0.0416 0.0646 0.1169 -1.1976 0.0947 -0.1512 -0.0143 0.0198 33 O1 2py 0.0719 -0.5481 0.4170 0.2249 0.0046 0.2235 -0.4083 0.5632 -0.0216 0.0010 34 O1 3d2- 0.0158 0.0114 0.0044 0.0193 0.0040 -0.0742 0.0008 0.0058 -0.0054 -0.0775 35 O1 3d1- -0.0027 0.0032 0.0098 -0.0135 -0.0055 0.0048 -0.0007 0.0021 -0.0226 -0.3417 36 O23 1s 0.0398 0.0132 0.0633 0.0158 -0.0023 -0.2037 -0.0128 0.1192 0.0164 0.1617 37 O23 1s -0.3183 0.0156 -0.2296 -0.1407 0.0468 -0.0988 -0.0171 0.3352 0.0267 0.5347 38 O23 2px -0.1985 -0.9717 -0.1294 -0.1974 -0.0692 -0.8047 0.0961 0.4808 -0.0455 0.1433 39 O23 2px 0.0307 1.2780 -0.1193 0.1609 0.0929 1.4888 -0.0370 -1.2288 0.1108 -0.3565 40 O23 2px 0.2712 -0.9872 0.1007 0.2267 0.1703 0.0885 0.0699 -0.6563 0.0314 -0.1703 41 O23 2py -0.2897 0.5587 -0.2707 -0.1978 0.1821 0.2205 -0.0083 1.1769 -0.0706 0.2319 42 O23 2py 0.0010 -0.7555 -0.0890 0.0671 -0.1533 0.0415 0.1841 -2.4755 0.1673 -0.5724 43 O23 2py 0.6076 0.5095 0.9412 0.6032 -0.4296 0.6583 -0.5443 0.0588 -0.0208 -0.3059 44 O23 2pz -0.1898 -0.0029 -0.0193 0.1579 -0.0369 -0.0031 0.2303 0.1100 1.3916 0.0342 45 O23 2pz 0.0805 0.0004 -0.2597 -0.4862 0.1314 0.0383 -0.4303 -0.1985 -2.7271 -0.5343 46 O23 2pz -0.4790 0.0548 1.0201 -0.2718 0.2422 -0.0527 0.4698 0.1870 0.7982 -1.1594 47 O23 3d2- -0.0311 -0.0096 -0.0794 -0.0267 0.0016 -0.0062 0.0469 -0.1085 0.0049 0.0762 48 O23 3d1- 0.0544 -0.0010 0.0697 0.0357 -0.0018 -0.0082 -0.0063 0.0282 0.1737 -0.5326 49 O23 3d0 0.0649 -0.0013 0.1022 0.0548 -0.0263 0.0267 -0.0582 0.0956 -0.0037 0.3540 50 O23 3d1+ 0.0374 0.0035 0.0300 0.0245 -0.0276 -0.0101 0.0034 0.0142 0.1246 0.0629 51 O23 3d2+ 0.0345 -0.0155 0.0540 0.0239 -0.0266 -0.0836 -0.0209 0.0693 -0.0098 -0.1460 52 N12 1s -0.0080 -0.0002 -0.0012 0.0165 -0.0044 -0.0170 0.0096 0.0211 -0.0113 0.0023 53 N12 2px 0.1700 -0.2182 -0.3260 0.9268 0.6004 0.0948 -0.1091 0.0571 -0.0477 -0.0192 54 N12 2px -0.0678 0.2328 0.5864 -0.7673 -0.4298 -0.2777 0.0044 0.0557 -0.1665 0.0098 55 N12 2py 0.1225 0.1121 -0.0961 -0.2432 -0.6388 0.0019 -0.7591 -0.0772 0.1551 0.0124 56 N12 2py 0.0638 -0.1130 0.3020 0.4405 0.4278 -0.0911 0.7199 0.2748 -0.1968 0.0009 57 N12 2pz 0.1317 0.0290 0.7094 -0.3725 0.3258 0.0706 0.7204 -0.0207 -0.0631 0.0033 58 N12 2pz 0.1111 -0.0401 -0.5314 0.6170 -0.3967 0.1293 -0.6469 0.0856 -0.2830 -0.0925 59 N3 2py -0.0956 -0.0727 0.1590 -0.3339 0.6465 -0.0779 -0.5543 -0.1089 0.1361 0.0229 60 N3 2py 0.0940 0.0630 -0.3002 0.4305 -0.5513 0.1919 0.5609 0.1079 0.0312 -0.0083 61 N45 1s 0.0165 0.0005 0.0086 -0.0027 -0.0002 -0.0181 -0.0085 0.0202 0.0065 -0.0012 62 N45 2px 0.0789 0.0656 0.0774 -0.0347 0.2994 0.0853 -0.0768 0.0108 0.0348 0.0452 63 N45 2px 0.0676 0.0088 -0.0540 0.2380 -0.3725 -0.2761 -0.0051 0.1256 0.1558 0.1390 64 N45 2py -0.7540 -0.0189 0.3930 0.2192 -0.2498 0.0733 -0.0744 -0.0896 -0.1057 0.0614 65 N45 2py 0.8367 -0.0237 -0.3020 -0.2434 0.2356 -0.1553 -0.0198 0.2644 0.1136 -0.0765 66 N45 2pz -0.6336 0.0252 0.5042 0.1625 -0.0654 -0.0708 -0.1679 0.0324 -0.0458 -0.0645 67 N45 2pz 0.4059 -0.0186 -0.6653 -0.0276 0.0096 -0.1134 0.1836 -0.0846 -0.2862 -0.0441 68 N6 2py -0.3639 0.0463 0.0741 0.3577 0.0447 -0.0167 -0.0322 -0.0614 -0.0799 -0.0072 69 N6 2py 0.2948 -0.0048 -0.0604 -0.5199 0.0432 0.1450 0.0552 0.0330 -0.0827 -0.1614 Orbital 51 52 Energy 2.2385 2.2435 1 FE1 2py 0.0023 -0.0095 2 FE1 2py 0.0178 -0.0754 3 FE1 2py -0.0198 0.0853 4 FE1 2py -0.0145 0.0387 5 FE1 2py -0.0030 0.0095 6 FE1 3d2- -0.0050 0.0117 7 FE1 3d2- 0.0211 -0.0570 8 FE1 3d2- 0.0382 -0.1174 9 FE1 3d1- 0.0136 -0.0425 10 FE1 3d1- -0.0238 0.0727 11 FE1 3d1- 0.0524 -0.1731 12 FE1 4f3- -0.0046 -0.0016 13 FE1 4f2- 0.0029 -0.0090 14 FE1 4f1- 0.0011 -0.0037 15 FE2 2py -0.0013 0.0026 16 FE2 2py -0.0107 0.0212 17 FE2 2py 0.0152 -0.0330 18 FE2 2py -0.0566 0.1799 19 FE2 2py -0.0195 0.0626 20 FE2 3d2- -0.0068 0.0187 21 FE2 3d2- 0.0269 -0.0793 22 FE2 3d2- 0.0583 -0.1842 23 FE2 3d1- -0.0106 0.0311 24 FE2 3d1- 0.0158 -0.0408 25 FE2 3d1- -0.0553 0.1808 26 FE2 4f3- -0.0060 -0.0019 27 FE2 4f2- -0.0040 0.0126 28 FE2 4f1- 0.0016 -0.0055 29 H23 1s 0.0107 -0.0219 30 H23 1s 0.1430 -0.4544 31 O1 2py 0.0082 0.0102 32 O1 2py 0.0116 -0.0432 33 O1 2py -0.1408 0.0585 34 O1 3d2- 0.7179 -0.3408 35 O1 3d1- 0.0575 -0.0292 36 O23 1s -0.4049 1.2975 37 O23 1s -0.6197 1.9811 38 O23 2px 0.0240 -0.0265 39 O23 2px -0.0019 0.0322 40 O23 2px -0.1079 -0.3364 41 O23 2py 0.0015 -0.0456 42 O23 2py 0.0143 -0.0263 43 O23 2py 0.2041 -0.2633 44 O23 2pz 0.0021 -0.0060 45 O23 2pz 0.0060 -0.0255 46 O23 2pz 0.0336 -0.1071 47 O23 3d2- -0.3503 -0.8223 48 O23 3d1- -0.0252 -0.0757 49 O23 3d0 0.1764 -0.6059 50 O23 3d1+ 0.0651 0.0484 51 O23 3d2+ -0.8766 -0.5129 52 N12 1s 0.0003 -0.0010 53 N12 2px -0.0103 -0.0063 54 N12 2px 0.0239 0.0388 55 N12 2py 0.0116 -0.0158 56 N12 2py -0.0278 0.0236 57 N12 2pz 0.0090 -0.0305 58 N12 2pz -0.0339 0.1135 59 N3 2py -0.0048 -0.0081 60 N3 2py 0.0248 -0.0043 61 N45 1s 0.0007 -0.0023 62 N45 2px -0.0147 -0.0066 63 N45 2px 0.0263 0.0600 64 N45 2py 0.0134 -0.0131 65 N45 2py -0.0304 0.0124 66 N45 2pz -0.0078 0.0262 67 N45 2pz 0.0310 -0.1023 68 N6 2py -0.0068 -0.0093 69 N6 2py 0.0348 -0.0226 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 27 u2uduu uuuu 0.544121 0.296067 38 u2uudu uuuu 0.193527 0.037453 79 u2uuud uuuu 0.446872 0.199695 80 u2uuuu duuu 0.244540 0.059800 81 u2uuuu uduu -0.206617 0.042690 83 u2uuuu uudu -0.445918 0.198843 86 u2uuuu uuud 0.392871 0.154348 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.11 4.67 Integral section 0.00 0.00 Orbital transfm. 0.20 0.81 3-part. density 5.43 6.32 Integral section 1.16 35.34 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 457 469 Cond nr: .38E+11 .14E+12 CPU sec: 1682.0 1671.4 3353.4 Case VJTIP Size: 31 24 Reduced: 31 24 Cond nr: .65E+07 .14E+07 CPU sec: 0.1 0.0 0.1 Case VJTIM Size: 21 24 Reduced: 21 24 Cond nr: .12E+07 .11E+05 CPU sec: 0.0 0.0 0.1 Case ATVX Size: 504 496 Reduced: 499 490 Cond nr: .45E+11 .11E+09 CPU sec: 1867.4 1628.1 3495.6 Case AIVX Size: 104 96 Reduced: 104 96 Cond nr: .24E+07 .27E+07 CPU sec: 3.2 2.3 5.5 Case VJAIP Size: 6 4 Reduced: 6 4 Cond nr: .42E+04 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 6 4 Cond nr: .42E+04 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 31 24 Cond nr: .46E+07 .11E+07 CPU sec: 0.1 0.0 0.1 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.9 1.4 CPU sec: 0.0 0.0 0.1 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 3552.9 3302.0 6854.9 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7915690 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000616-0.049518-0.003785-0.184719-0.137724-0.106709-0.189393-0.772869-1.444101 0.013097 2 0.000600-0.049834-0.003854-0.184316-0.138074-0.107096-0.189571-0.773192-1.445337 0.003081 3 0.000598-0.049818-0.003856-0.184330-0.138019-0.107105-0.189569-0.773134-1.445233 0.001007 4 0.000603-0.049725-0.003849-0.184444-0.137995-0.107108-0.189529-0.773081-1.445130 0.002387 5 0.000599-0.049804-0.003855-0.184347-0.138015-0.107105-0.189563-0.773126-1.445217 0.000495 6 0.000599-0.049791-0.003854-0.184364-0.138012-0.107105-0.189557-0.773118-1.445201 0.000022 7 0.000599-0.049791-0.003854-0.184364-0.138012-0.107105-0.189557-0.773118-1.445202 0.000009 8 0.000599-0.049791-0.003854-0.184364-0.138012-0.107105-0.189557-0.773118-1.445202 0.000001 9 0.000599-0.049791-0.003854-0.184364-0.138012-0.107105-0.189557-0.773118-1.445202 0.000000 10 0.000599-0.049791-0.003854-0.184364-0.138012-0.107105-0.189557-0.773118-1.445202 0.000000 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00029595 0.00030332 0.00059927 VJTIP 0.00001791 0.00001205 0.00002996 VJTIM -0.01474970 -0.03507094 -0.04982063 ATVX -0.00302936 -0.00082485 -0.00385422 AIVX -0.10480002 -0.07956376 -0.18436378 VJAIP -0.04117893 -0.03388030 -0.07505923 VJAIM -0.03443404 -0.02851892 -0.06295296 BVATP -0.01570634 -0.00560899 -0.02131533 BVATM -0.03395805 -0.05183210 -0.08579014 BJATP -0.05683005 -0.03130254 -0.08813259 BJATM -0.06629438 -0.03512959 -0.10142397 BJAIP -0.31599157 -0.18683348 -0.50282505 BJAIM -0.12547684 -0.14481621 -0.27029305 Summed: -0.81213542 -0.63306631 -1.44520172 Reference energy: -303.6276292516 E2 (Non-variational): -1.4452017243 Shift correction: -0.0248014385 E2 (Variational): -1.4700031628 Total energy: -305.0976324143 Residual norm: 0.0000000116 Reference weight: 0.73331 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1109596921 One Inactive Excited: -0.3733210646 Two Inactive Excited: -0.9609209677 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.28727526 -0.00000312 -0.00000414 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.27759868 0.00000673 0.00000705 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.22956131 0.00000095 0.00000159 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.21376637 -0.00000268 -0.00000245 0.00000000 VJTU 1 Mu1.0005 In1.007 -0.21113995 -0.00000043 -0.00000024 0.00000000 VJTU 1 Mu1.0006 In1.007 -0.20647652 -0.00000120 -0.00000030 0.00000000 VJTU 1 Mu1.0007 In1.007 -0.19984725 0.00000177 0.00000150 0.00000000 VJTU 1 Mu1.0008 In1.007 -0.16294618 0.00000206 0.00000194 0.00000000 VJTU 1 Mu1.0009 In1.007 -0.16071385 0.00000039 0.00000054 0.00000000 VJTU 1 Mu1.0010 In1.007 -0.15117706 -0.00000011 0.00000012 0.00000000 VJTU 1 Mu1.0011 In1.007 -0.14253594 0.00000677 0.00000658 0.00000000 VJTU 1 Mu1.0012 In1.007 -0.14074817 -0.00000384 -0.00000396 0.00000000 VJTU 1 Mu1.0013 In1.007 -0.13149294 -0.00000157 -0.00000149 0.00000000 VJTU 1 Mu1.0014 In1.007 -0.12197700 -0.00000176 -0.00000119 0.00000000 VJTU 1 Mu1.0015 In1.007 -0.12177332 0.00000318 0.00000231 0.00000000 VJTU 1 Mu1.0016 In1.007 -0.12094341 -0.00000501 -0.00000438 0.00000000 VJTU 1 Mu1.0017 In1.007 -0.11955796 0.00000348 0.00000286 0.00000000 VJTU 1 Mu1.0018 In1.007 -0.11603205 0.00000082 0.00000061 0.00000000 VJTU 1 Mu1.0019 In1.007 -0.11043152 -0.00000259 -0.00000196 0.00000000 VJTU 1 Mu1.0020 In1.007 -0.10389907 -0.00000235 -0.00000119 0.00000000 VJTU 1 Mu1.0021 In1.007 -0.09400854 0.00000933 0.00000698 0.00000000 VJTU 1 Mu1.0022 In1.007 -0.09098698 0.00001225 0.00000798 0.00000000 VJTU 1 Mu1.0023 In1.007 -0.08666280 -0.00000426 -0.00000185 0.00000000 VJTU 1 Mu1.0024 In1.007 -0.08196857 0.00001340 0.00000704 0.00000000 VJTU 1 Mu1.0025 In1.007 -0.07661398 -0.00000740 -0.00000346 0.00000000 VJTU 1 Mu1.0026 In1.007 -0.07363717 -0.00003823 -0.00001758 0.00000000 VJTU 1 Mu1.0027 In1.007 -0.07358746 0.00001563 0.00000642 0.00000000 VJTU 1 Mu1.0028 In1.007 -0.07340802 -0.00003752 -0.00001724 0.00000000 VJTU 1 Mu1.0029 In1.007 -0.07308098 0.00003885 0.00001757 0.00000000 VJTU 1 Mu1.0030 In1.007 -0.07252277 0.00000493 0.00000258 0.00000000 VJTU 1 Mu1.0031 In1.007 -0.07194385 0.00000667 0.00000283 0.00000000 VJTU 1 Mu1.0032 In1.007 -0.07092437 -0.00000934 -0.00000406 0.00000000 VJTU 1 Mu1.0033 In1.007 -0.06991137 0.00000193 0.00000068 0.00000000 VJTU 1 Mu1.0034 In1.007 -0.06840351 0.00000309 0.00000133 0.00000000 VJTU 1 Mu1.0035 In1.007 -0.06237994 0.00000247 0.00000090 0.00000000 VJTU 1 Mu1.0036 In1.007 -0.05354365 0.00000004 -0.00000011 0.00000000 VJTU 1 Mu1.0037 In1.007 -0.05263600 0.00000439 0.00000154 0.00000000 VJTU 1 Mu1.0038 In1.007 -0.05048074 -0.00000333 -0.00000103 0.00000000 VJTU 1 Mu1.0039 In1.007 -0.04995137 0.00000466 0.00000159 0.00000000 VJTU 1 Mu1.0040 In1.007 -0.04886634 -0.00000077 -0.00000027 0.00000000 VJTU 1 Mu1.0041 In1.007 -0.04548420 0.00000261 0.00000103 0.00000000 VJTU 1 Mu1.0042 In1.007 -0.04255532 -0.00000320 -0.00000099 0.00000000 VJTU 1 Mu1.0043 In1.007 -0.03550516 0.00000365 0.00000089 0.00000000 VJTU 1 Mu1.0044 In1.007 -0.02996906 0.00001347 0.00000214 0.00000000 VJTU 1 Mu1.0045 In1.007 -0.02538673 0.00000264 0.00000049 0.00000000 VJTU 1 Mu1.0046 In1.007 -0.02466665 -0.00000008 -0.00000008 0.00000000 VJTU 1 Mu1.0047 In1.007 -0.02436919 -0.00000466 -0.00000063 0.00000000 VJTU 1 Mu1.0048 In1.007 -0.02177931 -0.00001185 -0.00000144 0.00000000 VJTU 1 Mu1.0049 In1.007 -0.01955617 0.00000353 0.00000045 0.00000000 VJTU 1 Mu1.0050 In1.007 -0.00992108 0.00000487 0.00000037 0.00000000 VJTU 1 Mu1.0051 In1.007 -0.00812016 -0.00000519 -0.00000021 0.00000000 VJTU 1 Mu1.0052 In1.007 -0.00636586 0.00001441 0.00000066 0.00000000 VJTU 1 Mu1.0053 In1.007 -0.00566989 -0.00003810 -0.00000119 0.00000000 VJTU 1 Mu1.0054 In1.007 -0.00530305 0.00000267 -0.00000018 0.00000000 VJTU 1 Mu1.0055 In1.007 -0.00469805 0.00002313 0.00000051 0.00000000 VJTU 1 Mu1.0056 In1.007 -0.00435959 0.00003272 0.00000092 0.00000000 VJTU 1 Mu1.0057 In1.007 -0.00360631 0.00006120 0.00000126 0.00000000 VJTU 1 Mu1.0058 In1.007 -0.00331861 -0.00011135 -0.00000197 0.00000000 VJTU 1 Mu1.0059 In1.007 -0.00312796 -0.00006412 -0.00000107 0.00000000 VJTU 1 Mu1.0060 In1.007 -0.00297465 0.00002911 0.00000045 0.00000000 VJTU 1 Mu1.0061 In1.007 -0.00238250 0.00001407 0.00000017 0.00000000 VJTU 1 Mu1.0062 In1.007 -0.00212629 0.00000813 0.00000008 0.00000000 VJTU 1 Mu1.0063 In1.007 -0.00177755 0.00005838 0.00000065 0.00000000 VJTU 1 Mu1.0064 In1.007 -0.00121212 -0.00002549 -0.00000017 0.00000000 VJTU 1 Mu1.0065 In1.007 0.00069365 -0.00000887 0.00000003 0.00000000 VJTU 1 Mu1.0066 In1.007 0.00412008 -0.00000363 0.00000007 0.00000000 VJTU 1 Mu1.0067 In1.007 0.00510476 -0.00001828 0.00000056 0.00000000 VJTU 1 Mu1.0068 In1.007 0.00686536 0.00000333 -0.00000006 0.00000000 VJTU 1 Mu1.0069 In1.007 0.01064978 -0.00000802 0.00000055 0.00000000 VJTU 1 Mu1.0070 In1.007 0.01367363 -0.00001711 0.00000131 0.00000000 VJTU 1 Mu1.0071 In1.007 0.01435821 0.00002483 -0.00000190 0.00000000 VJTU 1 Mu1.0072 In1.007 0.01675725 0.00002820 -0.00000257 0.00000000 VJTU 1 Mu1.0073 In1.007 0.01730543 -0.00000605 0.00000061 0.00000000 VJTU 1 Mu1.0074 In1.007 0.02195288 -0.00000062 -0.00000008 0.00000000 VJTU 1 Mu1.0075 In1.007 0.02785096 -0.00000124 0.00000018 0.00000000 VJTU 1 Mu1.0076 In1.007 0.03056620 0.00000185 -0.00000026 0.00000000 VJTU 1 Mu1.0077 In1.007 0.03761557 -0.00000085 0.00000042 0.00000000 VJTU 1 Mu1.0078 In1.007 0.03810102 0.00000160 -0.00000062 0.00000000 VJTU 1 Mu1.0079 In1.007 0.04024803 0.00000215 -0.00000059 0.00000000 VJTU 1 Mu1.0080 In1.007 0.04364130 -0.00000285 0.00000079 0.00000000 VJTU 1 Mu1.0081 In1.007 0.04490550 -0.00000096 0.00000003 0.00000000 VJTU 1 Mu1.0082 In1.007 0.04657981 -0.00000263 0.00000077 0.00000000 VJTU 1 Mu1.0083 In1.007 0.04968970 0.00000015 -0.00000029 0.00000000 VJTU 1 Mu1.0084 In1.007 0.05151535 -0.00000298 0.00000097 0.00000000 VJTU 1 Mu1.0085 In1.007 0.06255054 -0.00000047 0.00000001 0.00000000 VJTU 1 Mu1.0086 In1.007 0.06326174 0.00001192 -0.00000488 0.00000000 VJTU 1 Mu1.0087 In1.007 0.06370532 -0.00001003 0.00000356 0.00000000 VJTU 1 Mu1.0088 In1.007 0.06408445 -0.00002042 0.00000796 0.00000000 VJTU 1 Mu1.0089 In1.007 0.06532460 -0.00000291 0.00000144 0.00000000 VJTU 1 Mu1.0090 In1.007 0.07403391 -0.00000319 0.00000228 0.00000000 VJTU 1 Mu1.0091 In1.007 0.08259931 -0.00003740 0.00002351 0.00000000 VJTU 1 Mu1.0092 In1.007 0.08354675 0.00003375 -0.00002285 0.00000000 VJTU 1 Mu1.0093 In1.007 0.08567309 0.00000326 -0.00000550 0.00000000 VJTU 1 Mu1.0094 In1.007 0.08583572 0.00001288 -0.00001103 0.00000000 VJTU 1 Mu1.0095 In1.007 0.08698312 -0.00008169 0.00004928 0.00000000 VJTU 1 Mu1.0096 In1.007 0.08737500 0.00001207 -0.00000338 0.00000000 VJTU 1 Mu1.0097 In1.007 0.08840376 -0.00000959 0.00000021 0.00000000 VJTU 1 Mu1.0098 In1.007 0.09075817 -0.00000241 0.00000129 0.00000000 VJTU 1 Mu1.0099 In1.007 0.09541638 0.00000351 -0.00000252 0.00000000 VJTU 1 Mu1.0100 In1.007 0.10919407 -0.00000282 0.00000086 0.00000000 VJTU 1 Mu1.0101 In1.007 0.11797804 0.00000735 -0.00000538 0.00000000 VJTU 1 Mu1.0102 In1.007 0.12581364 -0.00002764 0.00002113 0.00000000 VJTU 1 Mu1.0103 In1.007 0.12784987 0.00000313 -0.00000342 0.00000000 VJTU 1 Mu1.0104 In1.007 0.13239888 0.00005070 -0.00003619 0.00000000 VJTU 1 Mu1.0105 In1.007 0.13313442 0.00001791 -0.00001176 0.00000000 VJTU 1 Mu1.0106 In1.007 0.13381258 -0.00003240 0.00002553 0.00000000 VJTU 1 Mu1.0107 In1.007 0.13422269 0.00003945 -0.00002946 0.00000000 VJTU 1 Mu1.0108 In1.007 0.13462182 0.00002130 -0.00001536 0.00000000 VJTU 1 Mu1.0109 In1.007 0.13563564 -0.00001688 0.00001007 0.00000000 VJTU 1 Mu1.0110 In1.007 0.13595792 0.00001231 -0.00000908 0.00000000 VJTU 1 Mu1.0111 In1.007 0.13796558 -0.00003739 0.00003275 0.00000000 VJTU 1 Mu1.0112 In1.007 0.14329078 -0.00000938 0.00000853 0.00000000 VJTU 1 Mu1.0113 In1.007 0.15043042 0.00000082 0.00000018 0.00000000 VJTU 1 Mu1.0114 In1.007 0.15204054 -0.00000095 -0.00000050 0.00000000 VJTU 1 Mu1.0115 In1.007 0.15364016 0.00000443 -0.00000450 0.00000000 VJTU 1 Mu1.0116 In1.007 0.15476889 -0.00000634 0.00000668 0.00000000 VJTU 1 Mu1.0117 In1.007 0.15508813 -0.00000410 0.00000288 0.00000000 VJTU 1 Mu1.0118 In1.007 0.15625227 0.00000116 0.00000096 0.00000000 VJTU 1 Mu1.0119 In1.007 0.15811459 0.00000289 -0.00000291 0.00000000 VJTU 1 Mu1.0120 In1.007 0.16069805 -0.00000183 0.00000125 0.00000000 VJTU 1 Mu1.0121 In1.007 0.16831980 -0.00000138 0.00000043 0.00000000 VJTU 1 Mu1.0122 In1.007 0.17334550 -0.00000197 0.00000266 0.00000000 VJTU 1 Mu1.0123 In1.007 0.17945328 -0.00000157 0.00000130 0.00000000 VJTU 1 Mu1.0124 In1.007 0.18049013 -0.00000067 0.00000115 0.00000000 VJTU 1 Mu1.0125 In1.007 0.18675225 0.00000296 -0.00000253 0.00000000 VJTU 1 Mu1.0126 In1.007 0.19354358 0.00000155 -0.00000027 0.00000000 VJTU 1 Mu1.0127 In1.007 0.19682947 -0.00000323 0.00000584 0.00000000 VJTU 1 Mu1.0128 In1.007 0.19974770 -0.00000230 -0.00000084 0.00000000 VJTU 1 Mu1.0129 In1.007 0.20124800 -0.00000509 0.00000352 0.00000000 VJTU 1 Mu1.0130 In1.007 0.20185692 0.00000587 -0.00000576 0.00000000 VJTU 1 Mu1.0131 In1.007 0.20368333 0.00000859 -0.00000388 0.00000000 VJTU 1 Mu1.0132 In1.007 0.20398678 -0.00000202 -0.00000091 0.00000000 VJTU 1 Mu1.0133 In1.007 0.20520877 0.00000653 -0.00000399 0.00000000 VJTU 1 Mu1.0134 In1.007 0.20925237 -0.00000504 0.00000255 0.00000000 VJTU 1 Mu1.0135 In1.007 0.21102689 0.00000101 0.00000027 0.00000000 VJTU 1 Mu1.0136 In1.007 0.21661874 -0.00000435 0.00000443 0.00000000 VJTU 1 Mu1.0137 In1.007 0.21866799 0.00000099 -0.00000110 0.00000000 VJTU 1 Mu1.0138 In1.007 0.22089975 -0.00000489 0.00000395 0.00000000 VJTU 1 Mu1.0139 In1.007 0.22197346 0.00000485 -0.00000648 0.00000000 VJTU 1 Mu1.0140 In1.007 0.22255740 0.00000402 -0.00000502 0.00000000 VJTU 1 Mu1.0141 In1.007 0.22322437 0.00000272 -0.00000384 0.00000000 VJTU 1 Mu1.0142 In1.007 0.22381421 -0.00001894 0.00002569 0.00000000 VJTU 1 Mu1.0143 In1.007 0.22385235 0.00001553 -0.00002002 0.00000000 VJTU 1 Mu1.0144 In1.007 0.22393167 -0.00000904 0.00001028 0.00000000 VJTU 1 Mu1.0145 In1.007 0.22396940 -0.00003014 0.00003821 0.00000000 VJTU 1 Mu1.0146 In1.007 0.22403473 0.00001040 -0.00001358 0.00000000 VJTU 1 Mu1.0147 In1.007 0.22432358 -0.00000987 0.00001194 0.00000000 VJTU 1 Mu1.0148 In1.007 0.22472028 0.00001567 -0.00001774 0.00000000 VJTU 1 Mu1.0149 In1.007 0.22497241 0.00001035 -0.00001710 0.00000000 VJTU 1 Mu1.0150 In1.007 0.22504485 -0.00000884 0.00000344 0.00000000 VJTU 1 Mu1.0151 In1.007 0.22545759 0.00000877 -0.00001407 0.00000000 VJTU 1 Mu1.0152 In1.007 0.22552578 -0.00000475 0.00000711 0.00000000 VJTU 1 Mu1.0153 In1.007 0.22559486 0.00000226 -0.00000307 0.00000000 VJTU 1 Mu1.0154 In1.007 0.22570265 0.00000680 -0.00000627 0.00000000 VJTU 1 Mu1.0155 In1.007 0.22630957 -0.00000192 0.00000157 0.00000000 VJTU 1 Mu1.0156 In1.007 0.22651084 0.00000993 -0.00000983 0.00000000 VJTU 1 Mu1.0157 In1.007 0.22797903 -0.00000164 0.00000227 0.00000000 VJTU 1 Mu1.0158 In1.007 0.22882318 0.00000539 -0.00000611 0.00000000 VJTU 1 Mu1.0159 In1.007 0.23018605 0.00000025 -0.00000019 0.00000000 VJTU 1 Mu1.0160 In1.007 0.23150640 -0.00000401 0.00000387 0.00000000 VJTU 1 Mu1.0161 In1.007 0.23502668 -0.00000370 0.00000378 0.00000000 VJTU 1 Mu1.0162 In1.007 0.23757499 -0.00000088 0.00000091 0.00000000 VJTU 1 Mu1.0163 In1.007 0.24015048 -0.00000295 0.00000435 0.00000000 VJTU 1 Mu1.0164 In1.007 0.24165201 0.00000096 -0.00000139 0.00000000 VJTU 1 Mu1.0165 In1.007 0.24416487 0.00000452 -0.00000580 0.00000000 VJTU 1 Mu1.0166 In1.007 0.24642950 0.00000265 -0.00000366 0.00000000 VJTU 1 Mu1.0167 In1.007 0.24846483 -0.00000487 0.00000729 0.00000000 VJTU 1 Mu1.0168 In1.007 0.25042979 0.00000536 -0.00000597 0.00000000 VJTU 1 Mu1.0169 In1.007 0.25655057 0.00000001 0.00000049 0.00000000 VJTU 1 Mu1.0170 In1.007 0.25919031 0.00000410 -0.00000508 0.00000000 VJTU 1 Mu1.0171 In1.007 0.26160646 -0.00001035 0.00001218 0.00000000 VJTU 1 Mu1.0172 In1.007 0.26252186 0.00000842 -0.00001401 0.00000000 VJTU 1 Mu1.0173 In1.007 0.26809743 -0.00001914 0.00002574 0.00000000 VJTU 1 Mu1.0174 In1.007 0.26915608 0.00000399 -0.00000156 0.00000000 VJTU 1 Mu1.0175 In1.007 0.27099716 -0.00004068 0.00005875 0.00000000 VJTU 1 Mu1.0176 In1.007 0.27118091 -0.00008205 0.00011680 -0.00000001 VJTU 1 Mu1.0177 In1.007 0.27123804 -0.00015258 0.00021024 -0.00000003 VJTU 1 Mu1.0178 In1.007 0.27125907 -0.00009154 0.00013074 -0.00000001 VJTU 1 Mu1.0179 In1.007 0.27140221 -0.00004890 0.00006624 0.00000000 VJTU 1 Mu1.0180 In1.007 0.27175435 0.00000916 -0.00001038 0.00000000 VJTU 1 Mu1.0181 In1.007 0.27219568 -0.00001469 0.00001619 0.00000000 VJTU 1 Mu1.0182 In1.007 0.27266162 0.00005001 -0.00006414 0.00000000 VJTU 1 Mu1.0183 In1.007 0.27282796 -0.00000499 0.00000857 0.00000000 VJTU 1 Mu1.0184 In1.007 0.27289394 0.00009851 -0.00013067 -0.00000001 VJTU 1 Mu1.0185 In1.007 0.27301940 -0.00002005 0.00005270 0.00000000 VJTU 1 Mu1.0186 In1.007 0.27346817 -0.00002608 0.00003563 0.00000000 VJTU 1 Mu1.0187 In1.007 0.27356702 0.00000509 -0.00000798 0.00000000 VJTU 1 Mu1.0188 In1.007 0.27386604 -0.00002050 0.00002895 0.00000000 VJTU 1 Mu1.0189 In1.007 0.27417760 0.00007086 -0.00008577 -0.00000001 VJTU 1 Mu1.0190 In1.007 0.27440411 0.00000091 0.00001950 0.00000000 VJTU 1 Mu1.0191 In1.007 0.27462568 -0.00000648 0.00000830 0.00000000 VJTU 1 Mu1.0192 In1.007 0.27546730 -0.00000201 0.00000221 0.00000000 VJTU 1 Mu1.0193 In1.007 0.27686503 0.00001090 -0.00001657 0.00000000 VJTU 1 Mu1.0194 In1.007 0.27854233 -0.00000682 0.00000832 0.00000000 VJTU 1 Mu1.0195 In1.007 0.27977051 -0.00000650 0.00000938 0.00000000 VJTU 1 Mu1.0196 In1.007 0.28361058 0.00000657 -0.00000948 0.00000000 VJTU 1 Mu1.0197 In1.007 0.28564731 -0.00000242 0.00000290 0.00000000 VJTU 1 Mu1.0198 In1.007 0.28806311 -0.00001646 0.00002210 0.00000000 VJTU 1 Mu1.0199 In1.007 0.28912246 -0.00000083 0.00000105 0.00000000 VJTU 1 Mu1.0200 In1.007 0.29126525 -0.00000599 0.00000886 0.00000000 VJTU 1 Mu1.0201 In1.007 0.29138911 -0.00000791 0.00001043 0.00000000 VJTU 1 Mu1.0202 In1.007 0.29179527 0.00001572 -0.00002029 0.00000000 VJTU 1 Mu1.0203 In1.007 0.29237165 -0.00000160 0.00000385 0.00000000 VJTU 1 Mu1.0204 In1.007 0.29284016 0.00000052 -0.00000048 0.00000000 VJTU 1 Mu1.0205 In1.007 0.29339901 -0.00000498 0.00000799 0.00000000 VJTU 1 Mu1.0206 In1.007 0.29374245 -0.00009232 0.00012207 -0.00000001 VJTU 1 Mu1.0207 In1.007 0.29388833 0.00012639 -0.00017206 -0.00000002 VJTU 1 Mu1.0208 In1.007 0.29391555 0.00009389 -0.00012613 -0.00000001 VJTU 1 Mu1.0209 In1.007 0.29437696 0.00000298 -0.00000298 0.00000000 VJTU 1 Mu1.0210 In1.007 0.29513551 0.00004127 -0.00005671 0.00000000 VJTU 1 Mu1.0211 In1.007 0.29578938 -0.00012143 0.00016548 -0.00000002 VJTU 1 Mu1.0212 In1.007 0.29593894 -0.00008362 0.00011350 -0.00000001 VJTU 1 Mu1.0213 In1.007 0.29598419 0.00000354 -0.00000212 0.00000000 VJTU 1 Mu1.0214 In1.007 0.29642107 -0.00004474 0.00006166 0.00000000 VJTU 1 Mu1.0215 In1.007 0.29692392 0.00000457 -0.00000610 0.00000000 VJTU 1 Mu1.0216 In1.007 0.29902859 0.00000397 -0.00000505 0.00000000 VJTU 1 Mu1.0001 In1.008 -0.30407807 0.00002176 0.00002636 0.00000000 VJTU 1 Mu1.0002 In1.008 -0.29440149 -0.00005833 -0.00006691 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.24636411 0.00000813 0.00000531 0.00000000 VJTU 1 Mu1.0004 In1.008 -0.23056918 0.00003039 0.00002928 0.00000000 VJTU 1 Mu1.0005 In1.008 -0.22794276 0.00000345 0.00000458 0.00000000 VJTU 1 Mu1.0006 In1.008 -0.22327933 0.00002101 0.00001654 0.00000000 VJTU 1 Mu1.0007 In1.008 -0.21665005 -0.00001159 -0.00001165 0.00000000 VJTU 1 Mu1.0008 In1.008 -0.17974899 -0.00001008 -0.00000970 0.00000000 VJTU 1 Mu1.0009 In1.008 -0.17751666 -0.00000095 -0.00000174 0.00000000 VJTU 1 Mu1.0010 In1.008 -0.16797987 0.00000122 0.00000114 0.00000000 VJTU 1 Mu1.0011 In1.008 -0.15933875 0.00000638 0.00000574 0.00000000 VJTU 1 Mu1.0012 In1.008 -0.15755098 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Mu2.0006 In2.003 In1.014 -0.07811184 -0.00001395 -0.00000405 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.014 -0.06467017 0.00001535 0.00000728 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.014 0.00416487 -0.00002117 0.00000055 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.014 0.13421153 0.00000504 -0.00000944 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.014 0.15319430 0.00000094 -0.00000409 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.014 0.17852612 0.00000580 -0.00000176 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.014 0.23305247 -0.00002362 0.00002304 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.014 0.23358941 -0.00005965 0.00007237 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.014 0.23429935 0.00009952 -0.00011784 -0.00000001 VJTIP 2 Mu2.0015 In2.003 In1.014 0.28067309 -0.00004211 0.00005956 0.00000000 VJTIP 2 Mu2.0016 In2.003 In1.014 0.28245128 0.00024141 -0.00033032 -0.00000008 VJTIP 2 Mu2.0017 In2.003 In1.014 0.28324809 0.00046756 -0.00066003 -0.00000031 VJTIP 2 Mu2.0001 In2.003 In1.015 -0.18815459 -0.00000639 0.00001537 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.015 -0.17221256 0.00004212 0.00005105 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.015 -0.15600243 0.00001785 0.00002808 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.015 -0.14783997 0.00002984 0.00002806 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.015 -0.12707241 -0.00002784 -0.00001248 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.015 -0.09837079 0.00002820 0.00000857 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.015 -0.08492912 -0.00000317 -0.00000305 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.015 -0.01609408 -0.00000648 -0.00000071 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.015 0.11395258 -0.00000098 0.00000204 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.015 0.13293535 -0.00000695 0.00000874 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.015 0.15826717 -0.00002107 0.00001614 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.015 0.21279352 0.00016870 -0.00020513 -0.00000003 VJTIP 2 Mu2.0013 In2.003 In1.015 0.21333046 -0.00003000 0.00003405 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.015 0.21404040 0.00015646 -0.00018572 -0.00000003 VJTIP 2 Mu2.0015 In2.003 In1.015 0.26041414 0.00051466 -0.00070259 -0.00000036 VJTIP 2 Mu2.0016 In2.003 In1.015 0.26219233 -0.00038024 0.00052138 -0.00000020 VJTIP 2 Mu2.0017 In2.003 In1.015 0.26298914 0.00049411 -0.00067694 -0.00000033 VJTIP 2 Mu2.0018 In2.003 In1.015 0.28088865 -0.00059631 0.00080176 -0.00000048 VJTIP 2 Mu2.0019 In2.003 In1.015 0.28401422 -0.00011137 0.00015231 -0.00000002 VJTIP 2 Mu2.0001 In2.003 In1.016 -0.20806017 -0.00000191 -0.00000678 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.016 -0.19211815 -0.00001946 -0.00002382 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.016 -0.17590801 0.00000322 0.00000509 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.016 -0.16774555 -0.00002508 -0.00002384 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.016 -0.14697800 -0.00000578 -0.00001789 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.016 -0.11827638 -0.00001347 -0.00001530 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.016 -0.10483471 0.00001337 0.00000952 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.016 -0.03599966 -0.00001591 -0.00000390 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.016 0.09404700 0.00000180 -0.00000574 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.016 0.11302976 0.00000238 0.00000179 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.016 0.13836158 0.00001510 -0.00001423 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.016 0.19288793 -0.00014375 0.00016273 -0.00000002 VJTIP 2 Mu2.0013 In2.003 In1.016 0.19342487 0.00000632 -0.00000838 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.016 0.19413481 0.00002160 -0.00002426 0.00000000 VJTIP 2 Mu2.0015 In2.003 In1.016 0.24050856 -0.00032738 0.00042592 -0.00000014 VJTIP 2 Mu2.0016 In2.003 In1.016 0.24228674 0.00030301 -0.00038783 -0.00000012 VJTIP 2 Mu2.0017 In2.003 In1.016 0.24308355 0.00016056 -0.00020526 -0.00000003 VJTIP 2 Mu2.0018 In2.003 In1.016 0.26098306 0.00029756 -0.00040351 -0.00000012 VJTIP 2 Mu2.0019 In2.003 In1.016 0.26410864 0.00017521 -0.00024998 -0.00000004 VJTIP 2 Mu2.0020 In2.003 In1.016 0.28085957 -0.00003228 0.00004964 0.00000000 VJTIP 2 Mu2.0001 In2.003 In1.017 -0.23597589 -0.00000055 -0.00000035 0.00000000 VJTIP 2 Mu2.0002 In2.003 In1.017 -0.22003387 0.00001920 0.00002362 0.00000000 VJTIP 2 Mu2.0003 In2.003 In1.017 -0.20382373 0.00000683 -0.00000436 0.00000000 VJTIP 2 Mu2.0004 In2.003 In1.017 -0.19566127 0.00001345 0.00000705 0.00000000 VJTIP 2 Mu2.0005 In2.003 In1.017 -0.17489372 -0.00001921 0.00000616 0.00000000 VJTIP 2 Mu2.0006 In2.003 In1.017 -0.14619210 0.00000345 0.00002126 0.00000000 VJTIP 2 Mu2.0007 In2.003 In1.017 -0.13275043 0.00000245 0.00000176 0.00000000 VJTIP 2 Mu2.0008 In2.003 In1.017 -0.06391538 -0.00000857 -0.00000385 0.00000000 VJTIP 2 Mu2.0009 In2.003 In1.017 0.06613128 0.00000385 -0.00000142 0.00000000 VJTIP 2 Mu2.0010 In2.003 In1.017 0.08511404 -0.00000325 0.00000203 0.00000000 VJTIP 2 Mu2.0011 In2.003 In1.017 0.11044586 -0.00000572 0.00000422 0.00000000 VJTIP 2 Mu2.0012 In2.003 In1.017 0.16497221 0.00004009 -0.00003641 0.00000000 VJTIP 2 Mu2.0013 In2.003 In1.017 0.16550915 -0.00006066 0.00006148 0.00000000 VJTIP 2 Mu2.0014 In2.003 In1.017 0.16621909 0.00014363 -0.00015528 -0.00000002 VJTIP 2 Mu2.0015 In2.003 In1.017 0.21259284 0.00025927 -0.00030621 -0.00000008 VJTIP 2 Mu2.0016 In2.003 In1.017 0.21437102 -0.00004544 0.00005876 0.00000000 VJTIP 2 Mu2.0017 In2.003 In1.017 0.21516783 0.00037080 -0.00047321 -0.00000018 VJTIP 2 Mu2.0018 In2.003 In1.017 0.23306734 -0.00032437 0.00041832 -0.00000014 VJTIP 2 Mu2.0019 In2.003 In1.017 0.23619292 -0.00003090 0.00003598 0.00000000 VJTIP 2 Mu2.0020 In2.003 In1.017 0.25294385 -0.00006657 0.00009279 -0.00000001 VJTIP 2 Mu2.0021 In2.003 In1.017 0.28227569 -0.00005742 0.00010522 -0.00000001 VJTIP 2 Mu2.0022 In2.003 In1.017 0.28560323 0.00010460 -0.00015959 -0.00000002 VJTIP 2 Mu2.0001 In2.004 In1.007 -0.02347672 -0.00001722 -0.00000327 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.007 -0.00753470 -0.00000621 -0.00000034 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.007 0.00867544 -0.00002834 0.00000162 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.007 0.01683789 -0.00000664 0.00000133 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.007 0.03760545 0.00003180 -0.00000878 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.007 0.06630707 0.00003628 -0.00002117 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.007 0.07974874 0.00000044 -0.00000225 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.007 0.14858379 -0.00001200 0.00002145 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.007 0.27863045 0.00002543 -0.00002563 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.007 0.29761321 0.00000739 -0.00000031 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.008 -0.04027953 -0.00001147 0.00000099 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.008 -0.02433751 -0.00001191 -0.00000282 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.008 -0.00812737 -0.00001383 -0.00000155 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.008 0.00003509 0.00000030 0.00000000 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.008 0.02080264 0.00002743 -0.00000152 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.008 0.04950427 0.00001984 0.00001572 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.008 0.06294593 0.00000370 -0.00000108 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.008 0.13178098 -0.00000455 0.00000603 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.008 0.26182764 0.00002019 -0.00002728 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.008 0.28081040 0.00000709 -0.00000867 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.009 -0.60632840 0.00001964 0.00001761 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.009 -0.59038637 0.00000999 0.00000943 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.009 -0.57417624 0.00001795 0.00001784 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.009 -0.56601378 -0.00001588 -0.00002102 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.009 -0.54524622 -0.00005013 -0.00005428 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.009 -0.51654460 -0.00005266 -0.00005690 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.009 -0.50310293 -0.00001641 -0.00003384 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.009 -0.43426789 0.00000572 0.00005681 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.009 -0.30422123 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Mu2.0022 In2.004 In1.009 -0.08474928 0.00107559 0.00056180 0.00000060 VJTIP 2 Mu2.0023 In2.004 In1.009 -0.01659392 -0.00000900 -0.00000029 0.00000000 VJTIP 2 Mu2.0024 In2.004 In1.009 0.01325446 0.00000508 -0.00000058 0.00000000 VJTIP 2 Mu2.0001 In2.004 In1.010 -0.66279500 0.00002261 0.00005888 0.00000000 VJTIP 2 Mu2.0002 In2.004 In1.010 -0.64685297 0.00000316 0.00001075 0.00000000 VJTIP 2 Mu2.0003 In2.004 In1.010 -0.63064284 0.00000061 0.00001793 0.00000000 VJTIP 2 Mu2.0004 In2.004 In1.010 -0.62248038 -0.00003364 -0.00005751 0.00000000 VJTIP 2 Mu2.0005 In2.004 In1.010 -0.60171283 -0.00003942 -0.00006693 0.00000000 VJTIP 2 Mu2.0006 In2.004 In1.010 -0.57301120 -0.00003198 -0.00007984 0.00000000 VJTIP 2 Mu2.0007 In2.004 In1.010 -0.55956954 -0.00001684 -0.00002377 0.00000000 VJTIP 2 Mu2.0008 In2.004 In1.010 -0.49073449 -0.00000981 0.00000137 0.00000000 VJTIP 2 Mu2.0009 In2.004 In1.010 -0.36068783 -0.00002045 -0.00004882 0.00000000 VJTIP 2 Mu2.0010 In2.004 In1.010 -0.34170506 -0.00000750 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In1.016 -0.46840915 0.00020881 0.00023134 0.00000005 VJTIP 2 Mu2.0021 In2.006 In1.016 -0.43907731 0.00045081 0.00044518 0.00000020 VJTIP 2 Mu2.0022 In2.006 In1.016 -0.43574977 -0.00102719 -0.00125608 0.00000129 VJTIP 2 Mu2.0023 In2.006 In1.016 -0.36759441 0.00003941 0.00003968 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.016 -0.33774604 -0.00001899 -0.00002854 0.00000000 VJTIP 2 Mu2.0001 In2.006 In1.017 -0.98524462 -0.00000191 -0.00000259 0.00000000 VJTIP 2 Mu2.0002 In2.006 In1.017 -0.96930259 0.00000782 0.00002809 0.00000000 VJTIP 2 Mu2.0003 In2.006 In1.017 -0.95309246 0.00000412 -0.00001112 0.00000000 VJTIP 2 Mu2.0004 In2.006 In1.017 -0.94493000 -0.00003084 -0.00004058 0.00000000 VJTIP 2 Mu2.0005 In2.006 In1.017 -0.92416244 0.00003483 0.00006547 0.00000000 VJTIP 2 Mu2.0006 In2.006 In1.017 -0.89546082 0.00002971 0.00005261 0.00000000 VJTIP 2 Mu2.0007 In2.006 In1.017 -0.88201915 0.00000471 0.00001428 0.00000000 VJTIP 2 Mu2.0008 In2.006 In1.017 -0.81318411 -0.00005110 -0.00005413 0.00000000 VJTIP 2 Mu2.0009 In2.006 In1.017 -0.68313744 0.00000503 -0.00000662 0.00000000 VJTIP 2 Mu2.0010 In2.006 In1.017 -0.66415468 0.00001327 0.00001171 0.00000000 VJTIP 2 Mu2.0011 In2.006 In1.017 -0.63882286 -0.00001605 -0.00002836 0.00000000 VJTIP 2 Mu2.0012 In2.006 In1.017 -0.58429651 0.00015732 0.00023754 0.00000004 VJTIP 2 Mu2.0013 In2.006 In1.017 -0.58375957 0.00028824 0.00040767 0.00000012 VJTIP 2 Mu2.0014 In2.006 In1.017 -0.58304963 -0.00025952 -0.00035442 0.00000009 VJTIP 2 Mu2.0015 In2.006 In1.017 -0.53667588 -0.00028435 -0.00034798 0.00000010 VJTIP 2 Mu2.0016 In2.006 In1.017 -0.53489770 -0.00009073 -0.00007951 0.00000001 VJTIP 2 Mu2.0017 In2.006 In1.017 -0.53410089 -0.00043491 -0.00065123 0.00000028 VJTIP 2 Mu2.0018 In2.006 In1.017 -0.51620138 -0.00033162 -0.00049288 0.00000016 VJTIP 2 Mu2.0019 In2.006 In1.017 -0.51307580 0.00030323 0.00042652 0.00000013 VJTIP 2 Mu2.0020 In2.006 In1.017 -0.49632487 0.00005785 0.00011653 0.00000001 VJTIP 2 Mu2.0021 In2.006 In1.017 -0.46699303 0.00035998 0.00066807 0.00000024 VJTIP 2 Mu2.0022 In2.006 In1.017 -0.46366549 -0.00030813 -0.00043843 0.00000014 VJTIP 2 Mu2.0023 In2.006 In1.017 -0.39551013 -0.00001504 -0.00000191 0.00000000 VJTIP 2 Mu2.0024 In2.006 In1.017 -0.36566176 0.00000142 0.00000454 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.007 -0.16618259 -0.00002380 -0.00001992 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.007 -0.15024056 -0.00001628 -0.00001269 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.007 -0.13403043 0.00004758 0.00003910 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.007 -0.12586797 0.00003610 0.00003284 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.007 -0.10510041 0.00000087 -0.00000240 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.007 -0.07639879 0.00000892 0.00000257 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.007 -0.06295712 0.00001499 0.00000415 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.007 0.00587792 -0.00001442 0.00000034 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.007 0.13592458 0.00000685 -0.00000716 0.00000000 VJTIP 2 Mu2.0010 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0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.008 -0.09320160 0.00002575 0.00003066 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.008 -0.07975993 -0.00000268 -0.00000059 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.008 -0.01092489 -0.00001099 -0.00000073 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.008 0.11912178 0.00000309 -0.00000805 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.008 0.13810454 -0.00000381 -0.00000377 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.008 0.16343636 -0.00000203 0.00000462 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.008 0.21796271 0.00001147 -0.00001671 0.00000000 VJTIP 2 Mu2.0013 In2.007 In1.008 0.21849965 -0.00020296 0.00024348 -0.00000005 VJTIP 2 Mu2.0014 In2.007 In1.008 0.21920959 0.00001588 -0.00001689 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.008 0.26558334 0.00071570 -0.00098552 -0.00000071 VJTIP 2 Mu2.0016 In2.007 In1.008 0.26736152 0.00013839 -0.00018175 -0.00000003 VJTIP 2 Mu2.0017 In2.007 In1.008 0.26815833 0.00027978 -0.00037736 -0.00000011 VJTIP 2 Mu2.0018 In2.007 In1.008 0.28605784 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In2.007 In1.009 -0.34808616 0.00008190 0.00014921 0.00000001 VJTIP 2 Mu2.0013 In2.007 In1.009 -0.34754922 0.00004083 0.00007963 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.009 -0.34683927 -0.00003191 -0.00005508 0.00000000 VJTIP 2 Mu2.0015 In2.007 In1.009 -0.30046553 0.00029703 0.00035361 0.00000011 VJTIP 2 Mu2.0016 In2.007 In1.009 -0.29868735 0.00012204 0.00014161 0.00000002 VJTIP 2 Mu2.0017 In2.007 In1.009 -0.29789054 -0.00050551 -0.00062007 0.00000031 VJTIP 2 Mu2.0018 In2.007 In1.009 -0.27999102 0.00003228 0.00003304 0.00000000 VJTIP 2 Mu2.0019 In2.007 In1.009 -0.27686545 0.00030880 0.00037670 0.00000012 VJTIP 2 Mu2.0020 In2.007 In1.009 -0.26011452 -0.00007846 -0.00009565 0.00000001 VJTIP 2 Mu2.0021 In2.007 In1.009 -0.23078267 -0.00018839 -0.00020672 0.00000004 VJTIP 2 Mu2.0022 In2.007 In1.009 -0.22745514 0.00036307 0.00039602 0.00000014 VJTIP 2 Mu2.0023 In2.007 In1.009 -0.15929978 -0.00000129 0.00000202 0.00000000 VJTIP 2 Mu2.0024 In2.007 In1.009 -0.12945140 -0.00000109 0.00000030 0.00000000 VJTIP 2 Mu2.0001 In2.007 In1.010 -0.80550086 -0.00001733 -0.00003964 0.00000000 VJTIP 2 Mu2.0002 In2.007 In1.010 -0.78955884 -0.00004008 -0.00004320 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.010 -0.77334870 0.00001546 0.00004234 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.010 -0.76518624 0.00002360 0.00003640 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.010 -0.74441869 0.00002211 0.00004279 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.010 -0.71571707 -0.00003043 -0.00000641 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.010 -0.70227540 -0.00000093 -0.00000578 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.010 -0.63344035 0.00001737 0.00002840 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.010 -0.50339369 -0.00000967 -0.00003626 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.010 -0.48441093 -0.00000019 -0.00000806 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.010 -0.45907911 0.00000604 0.00000368 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.010 -0.40455276 -0.00009471 -0.00017060 0.00000002 VJTIP 2 Mu2.0013 In2.007 In1.010 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VJTIP 2 Mu2.0002 In2.007 In1.011 -0.81378926 0.00000757 0.00000966 0.00000000 VJTIP 2 Mu2.0003 In2.007 In1.011 -0.79757913 -0.00004174 -0.00004650 0.00000000 VJTIP 2 Mu2.0004 In2.007 In1.011 -0.78941667 -0.00000200 0.00000190 0.00000000 VJTIP 2 Mu2.0005 In2.007 In1.011 -0.76864911 0.00002621 0.00003017 0.00000000 VJTIP 2 Mu2.0006 In2.007 In1.011 -0.73994749 0.00000241 0.00000246 0.00000000 VJTIP 2 Mu2.0007 In2.007 In1.011 -0.72650582 -0.00001146 -0.00001296 0.00000000 VJTIP 2 Mu2.0008 In2.007 In1.011 -0.65767078 -0.00000685 -0.00001061 0.00000000 VJTIP 2 Mu2.0009 In2.007 In1.011 -0.52762412 -0.00000618 0.00000191 0.00000000 VJTIP 2 Mu2.0010 In2.007 In1.011 -0.50864135 0.00000407 0.00000360 0.00000000 VJTIP 2 Mu2.0011 In2.007 In1.011 -0.48330953 0.00000166 0.00000374 0.00000000 VJTIP 2 Mu2.0012 In2.007 In1.011 -0.42878318 0.00008964 0.00013854 0.00000001 VJTIP 2 Mu2.0013 In2.007 In1.011 -0.42824624 -0.00004648 -0.00006233 0.00000000 VJTIP 2 Mu2.0014 In2.007 In1.011 -0.42753630 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0.00005146 0.00007161 0.00000000 VJTIP 2 Mu2.0015 In2.009 In1.009 -0.35577938 0.00060605 0.00072834 0.00000044 VJTIP 2 Mu2.0016 In2.009 In1.009 -0.35400120 -0.00012059 -0.00014546 0.00000002 VJTIP 2 Mu2.0017 In2.009 In1.009 -0.35320439 0.00028763 0.00034741 0.00000010 VJTIP 2 Mu2.0018 In2.009 In1.009 -0.33530488 -0.00090267 -0.00117217 0.00000106 VJTIP 2 Mu2.0019 In2.009 In1.009 -0.33217930 0.00025566 0.00033179 0.00000008 VJTIP 2 Mu2.0020 In2.009 In1.009 -0.31542837 -0.00008977 -0.00011281 0.00000001 VJTIP 2 Mu2.0021 In2.009 In1.009 -0.28609653 0.00024545 0.00030352 0.00000007 VJTIP 2 Mu2.0022 In2.009 In1.009 -0.28276899 0.00011848 0.00014654 0.00000002 VJTIP 2 Mu2.0023 In2.009 In1.009 -0.21461363 0.00003588 0.00003686 0.00000000 VJTIP 2 Mu2.0024 In2.009 In1.009 -0.18476526 0.00001007 0.00000924 0.00000000 VJTIP 2 Mu2.0001 In2.009 In1.010 -0.86081472 -0.00003154 -0.00003061 0.00000000 VJTIP 2 Mu2.0002 In2.009 In1.010 -0.84487269 0.00000532 0.00000233 0.00000000 VJTIP 2 Mu2.0003 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0.00000907 0.00000000 VJTIP 2 Mu2.0006 In2.009 In1.012 -0.86025163 0.00000594 0.00000115 0.00000000 VJTIP 2 Mu2.0007 In2.009 In1.012 -0.84680997 -0.00000334 -0.00000348 0.00000000 VJTIP 2 Mu2.0008 In2.009 In1.012 -0.77797492 0.00000666 0.00000785 0.00000000 VJTIP 2 Mu2.0009 In2.009 In1.012 -0.64792826 0.00001538 0.00001897 0.00000000 VJTIP 2 Mu2.0010 In2.009 In1.012 -0.62894549 0.00000479 0.00000367 0.00000000 VJTIP 2 Mu2.0011 In2.009 In1.012 -0.60361367 -0.00001671 -0.00001681 0.00000000 VJTIP 2 Mu2.0012 In2.009 In1.012 -0.54908733 0.00006090 0.00005927 0.00000000 VJTIP 2 Mu2.0013 In2.009 In1.012 -0.54855039 0.00016636 0.00020775 0.00000003 VJTIP 2 Mu2.0014 In2.009 In1.012 -0.54784044 0.00041496 0.00056431 0.00000023 VJTIP 2 Mu2.0015 In2.009 In1.012 -0.50146670 0.00007640 0.00010890 0.00000001 VJTIP 2 Mu2.0016 In2.009 In1.012 -0.49968852 0.00005282 0.00008579 0.00000000 VJTIP 2 Mu2.0017 In2.009 In1.012 -0.49889171 0.00004968 0.00005844 0.00000000 VJTIP 2 Mu2.0018 In2.009 In1.012 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0.00254747 0.00000635 VJTIM 1 Mu1.0006 In1.012 In1.010 -0.55146175 0.00001502 0.00000943 0.00000000 VJTIM 1 Mu1.0007 In1.012 In1.010 -0.47931262 -0.00001167 -0.00000753 0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.35058950 0.00002077 0.00001677 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.35031203 -0.00010301 -0.00011215 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.34897036 -0.00003767 -0.00001745 0.00000000 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.33104688 0.00000014 0.00000315 0.00000000 VJTIM 1 Mu1.0012 In1.012 In1.010 -0.30284252 -0.00000487 -0.00003258 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.30155570 -0.00007588 -0.00007200 0.00000001 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.30118719 0.00006417 0.00010360 0.00000001 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.28493173 0.00002212 0.00001933 0.00000000 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.28186537 -0.00022855 -0.00024465 0.00000006 VJTIM 1 Mu1.0017 In1.012 In1.010 -0.27978635 0.00002915 -0.00005446 0.00000000 VJTIM 1 Mu1.0018 In1.012 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0.00000001 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.68646553 0.00012956 0.00011174 0.00000001 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.66163267 -0.00001294 -0.00001183 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.61944978 -0.00020205 -0.00023746 0.00000005 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.61715502 0.00021975 0.00023641 0.00000005 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.61586327 0.00006104 0.00008592 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.59128395 -0.00001152 -0.00001214 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.51913482 0.00000431 0.00000658 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.39041169 -0.00003968 -0.00000530 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.39013422 0.00002788 -0.00001614 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.38879256 0.00000129 0.00001898 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.37086907 0.00000015 0.00000095 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.34266471 0.00007673 0.00007440 0.00000001 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.34137789 0.00002798 0.00003311 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.34100939 -0.00012682 -0.00013958 0.00000002 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.32475392 0.00000293 0.00000215 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.32168756 -0.00029143 -0.00031782 0.00000009 VJTIM 1 Mu1.0017 In1.013 In1.011 -0.31960854 -0.00029183 -0.00031542 0.00000009 VJTIM 1 Mu1.0018 In1.013 In1.011 -0.27231431 -0.00058128 -0.00065466 0.00000038 VJTIM 1 Mu1.0019 In1.013 In1.011 -0.27214285 0.00062068 0.00069672 0.00000043 VJTIM 1 Mu1.0020 In1.013 In1.011 -0.04518742 -0.00012337 -0.00003469 0.00000000 VJTIM 1 Mu1.0021 In1.013 In1.011 -0.04329351 -0.00005334 -0.00001413 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.75145582 0.00015247 0.00018382 0.00000003 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.72662296 -0.00001834 -0.00002344 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.68444007 0.00033394 0.00041847 0.00000014 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.68214531 0.00179497 0.00189116 0.00000339 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.68085356 -0.00205589 -0.00208182 0.00000428 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.65627424 -0.00025333 -0.00026009 0.00000007 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.58412511 0.00000683 0.00000729 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.45540198 -0.00006109 -0.00008908 0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.45512451 0.00000357 -0.00004843 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.45378285 0.00013737 0.00010489 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.43585937 0.00003305 0.00004172 0.00000000 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.40765500 -0.00004017 -0.00005020 0.00000000 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.40636818 0.00000188 0.00000009 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.40599968 -0.00005759 -0.00006873 0.00000000 VJTIM 1 Mu1.0015 In1.013 In1.012 -0.38974421 0.00000606 0.00000409 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.012 -0.38667785 -0.00027663 -0.00031988 0.00000009 VJTIM 1 Mu1.0017 In1.013 In1.012 -0.38459883 0.00027310 0.00030018 0.00000008 VJTIM 1 Mu1.0018 In1.013 In1.012 -0.33730460 -0.00001733 -0.00003146 0.00000000 VJTIM 1 Mu1.0019 In1.013 In1.012 -0.33713314 -0.00006383 -0.00005166 0.00000000 VJTIM 1 Mu1.0020 In1.013 In1.012 -0.11017771 -0.00009668 -0.00005814 0.00000001 VJTIM 1 Mu1.0021 In1.013 In1.012 -0.10828380 0.00003037 0.00001585 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.007 -0.04517734 0.00003651 -0.00000598 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.007 -0.02034449 0.00000641 0.00000095 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.007 0.02183840 0.00022235 -0.00003161 -0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.007 0.02413316 0.00090734 -0.00012538 -0.00000011 VJTIM 1 Mu1.0005 In1.014 In1.007 0.02542491 -0.00088102 0.00011511 -0.00000010 VJTIM 1 Mu1.0006 In1.014 In1.007 0.05000424 -0.00009796 0.00002812 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.007 0.12215337 0.00000134 -0.00000049 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.007 0.25087650 0.00012142 -0.00008474 -0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.007 0.25115396 0.00024089 -0.00017964 -0.00000004 VJTIM 1 Mu1.0010 In1.014 In1.007 0.25249563 0.00019436 -0.00014616 -0.00000003 VJTIM 1 Mu1.0011 In1.014 In1.007 0.27041911 0.00000507 -0.00000664 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.007 0.29862347 0.00049641 -0.00049844 -0.00000025 VJTIM 1 Mu1.0013 In1.014 In1.007 0.29991029 -0.00072254 0.00074221 -0.00000054 VJTIM 1 Mu1.0001 In1.014 In1.008 -0.06198015 -0.00000474 -0.00000731 0.00000000 VJTIM 1 Mu1.0002 In1.014 In1.008 -0.03714729 0.00000036 0.00000030 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 0.00503560 -0.00002651 0.00000095 0.00000000 VJTIM 1 Mu1.0004 In1.014 In1.008 0.00733035 -0.00127675 0.00005645 -0.00000007 VJTIM 1 Mu1.0005 In1.014 In1.008 0.00862210 -0.00036861 0.00002006 -0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.008 0.03320143 0.00003327 -0.00000639 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.008 0.10535056 -0.00000607 0.00000352 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.008 0.23407369 -0.00005034 0.00002809 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.008 0.23435115 -0.00018322 0.00017584 -0.00000003 VJTIM 1 Mu1.0010 In1.014 In1.008 0.23569282 -0.00006543 0.00006867 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.008 0.25361630 -0.00000060 0.00000140 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.008 0.28182067 -0.00045847 0.00047807 -0.00000022 VJTIM 1 Mu1.0013 In1.014 In1.008 0.28310748 0.00008813 -0.00008395 -0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.008 0.28347599 0.00014410 -0.00014566 -0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.008 0.29973145 -0.00003128 0.00002789 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.62802902 -0.00067073 -0.00056633 0.00000038 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.60319616 0.00006727 0.00006735 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.56101327 -0.00064311 -0.00070029 0.00000045 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.55871851 -0.00302423 -0.00309615 0.00000936 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.55742676 0.00353396 0.00351666 0.00001243 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.53284744 0.00043208 0.00046936 0.00000020 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.46069831 -0.00000700 -0.00000317 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.33197518 0.00013321 0.00011032 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.33169772 0.00014526 0.00015012 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.33035605 -0.00000128 0.00006757 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.31243257 -0.00006110 -0.00006515 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.28422820 -0.00014362 -0.00023485 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.28294138 0.00044179 0.00056124 0.00000025 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.28257288 0.00004626 0.00003615 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.009 -0.26631741 0.00002609 0.00000218 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.009 -0.26325105 -0.00042847 -0.00049719 0.00000021 VJTIM 1 Mu1.0017 In1.014 In1.009 -0.26117203 0.00038895 0.00045143 0.00000018 VJTIM 1 Mu1.0018 In1.014 In1.009 -0.21387780 -0.00153068 -0.00156689 0.00000240 VJTIM 1 Mu1.0019 In1.014 In1.009 -0.21370634 -0.00158940 -0.00162545 0.00000258 VJTIM 1 Mu1.0020 In1.014 In1.009 0.01324909 0.00061147 -0.00004254 -0.00000003 VJTIM 1 Mu1.0021 In1.014 In1.009 0.01514300 -0.00057193 0.00004588 -0.00000003 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.68449562 -0.00019442 -0.00015893 0.00000003 VJTIM 1 Mu1.0002 In1.014 In1.010 -0.65966276 0.00001496 0.00001518 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.010 -0.61747987 -0.00011460 -0.00007767 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.010 -0.61518512 0.00703869 0.00709777 0.00004996 VJTIM 1 Mu1.0005 In1.014 In1.010 -0.61389336 0.00198936 0.00205457 0.00000409 VJTIM 1 Mu1.0006 In1.014 In1.010 -0.58931404 -0.00020515 -0.00022184 0.00000005 VJTIM 1 Mu1.0007 In1.014 In1.010 -0.51716491 -0.00002480 -0.00001629 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.010 -0.38844178 -0.00000582 0.00001135 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.010 -0.38816432 -0.00006972 -0.00005493 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.010 -0.38682265 -0.00005802 -0.00001494 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.010 -0.36889917 0.00005095 0.00004826 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.010 -0.34069480 -0.00008481 0.00008090 -0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.010 -0.33940799 -0.00025615 -0.00028314 0.00000007 VJTIM 1 Mu1.0014 In1.014 In1.010 -0.33903948 -0.00001054 -0.00005711 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.32278402 0.00001144 0.00001477 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.31971766 -0.00042754 -0.00054181 0.00000023 VJTIM 1 Mu1.0017 In1.014 In1.010 -0.31763863 -0.00020528 -0.00031255 0.00000006 VJTIM 1 Mu1.0018 In1.014 In1.010 -0.27034440 -0.00138787 -0.00154120 0.00000214 VJTIM 1 Mu1.0019 In1.014 In1.010 -0.27017294 0.00235478 0.00218612 0.00000515 VJTIM 1 Mu1.0020 In1.014 In1.010 -0.04321751 -0.00205743 -0.00048623 0.00000100 VJTIM 1 Mu1.0021 In1.014 In1.010 -0.04132360 -0.00030099 -0.00006480 0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.70872605 -0.00054539 -0.00050245 0.00000027 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.68389319 0.00005542 0.00005694 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.64171030 -0.00030298 -0.00036096 0.00000011 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.63941554 -0.00127827 -0.00136983 0.00000175 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.63812379 0.00204968 0.00207219 0.00000425 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.61354446 0.00023075 0.00024908 0.00000006 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.54139533 -0.00000703 -0.00000502 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.41267221 0.00002610 0.00005155 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.41239474 -0.00004736 -0.00002675 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.41105307 -0.00016984 -0.00017265 0.00000003 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.39312959 -0.00001359 -0.00001674 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.36492523 -0.00008626 -0.00012387 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.36363841 0.00030863 0.00041468 0.00000013 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.36326990 0.00004780 0.00006269 0.00000000 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.34701444 -0.00002471 -0.00003794 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.34394808 -0.00018000 -0.00019944 0.00000004 VJTIM 1 Mu1.0017 In1.014 In1.011 -0.34186906 0.00015149 0.00017143 0.00000003 VJTIM 1 Mu1.0018 In1.014 In1.011 -0.29457482 -0.00053640 -0.00061761 0.00000033 VJTIM 1 Mu1.0019 In1.014 In1.011 -0.29440337 -0.00049238 -0.00058837 0.00000029 VJTIM 1 Mu1.0020 In1.014 In1.011 -0.06744793 0.00010209 0.00003331 0.00000000 VJTIM 1 Mu1.0021 In1.014 In1.011 -0.06555403 -0.00009110 -0.00002976 0.00000000 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.77371634 0.00019325 0.00019155 0.00000004 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.74888348 -0.00001706 -0.00001754 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.70670059 0.00011260 0.00012789 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.70440583 -0.00173653 -0.00155575 0.00000270 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.70311408 -0.00101171 -0.00091185 0.00000092 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.67853475 0.00001419 0.00001787 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.012 -0.60638562 0.00001037 0.00001120 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.012 -0.47766250 -0.00007104 -0.00009777 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.012 -0.47738503 0.00017751 0.00020819 0.00000004 VJTIM 1 Mu1.0010 In1.014 In1.012 -0.47604336 0.00014580 0.00011774 0.00000002 VJTIM 1 Mu1.0011 In1.014 In1.012 -0.45811988 -0.00000503 -0.00000601 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.012 -0.42991552 -0.00008287 -0.00003017 0.00000000 VJTIM 1 Mu1.0013 In1.014 In1.012 -0.42862870 0.00009472 0.00011728 0.00000001 VJTIM 1 Mu1.0014 In1.014 In1.012 -0.42826020 -0.00009303 -0.00013849 0.00000001 VJTIM 1 Mu1.0015 In1.014 In1.012 -0.41200473 -0.00001523 -0.00001553 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.012 -0.40893837 -0.00024541 -0.00028410 0.00000007 VJTIM 1 Mu1.0017 In1.014 In1.012 -0.40685935 -0.00042300 -0.00062074 0.00000026 VJTIM 1 Mu1.0018 In1.014 In1.012 -0.35956511 -0.00006539 -0.00009404 0.00000001 VJTIM 1 Mu1.0019 In1.014 In1.012 -0.35939366 0.00014955 0.00054761 0.00000008 VJTIM 1 Mu1.0020 In1.014 In1.012 -0.13243822 -0.00077820 -0.00054014 0.00000042 VJTIM 1 Mu1.0021 In1.014 In1.012 -0.13054432 0.00019359 0.00012415 0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.013 -0.78930810 -0.00116388 -0.00099198 0.00000115 VJTIM 1 Mu1.0002 In1.014 In1.013 -0.76447524 0.00011996 0.00010527 0.00000001 VJTIM 1 Mu1.0003 In1.014 In1.013 -0.72229235 -0.00015549 -0.00007003 0.00000001 VJTIM 1 Mu1.0004 In1.014 In1.013 -0.71999760 -0.00091810 -0.00077865 0.00000071 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.71870585 0.00121862 0.00116827 0.00000142 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.69412652 0.00016041 0.00014409 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.62197739 -0.00001032 -0.00000920 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.49325426 0.00013789 0.00011562 0.00000002 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.49297680 0.00008708 0.00000466 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.49163513 -0.00007293 -0.00016697 0.00000001 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.47371165 -0.00000352 0.00000166 0.00000000 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.44550728 0.00015050 0.00009377 0.00000001 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.44422047 -0.00007026 -0.00001496 0.00000000 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.44385196 0.00014896 0.00014963 0.00000002 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.42759650 -0.00001732 -0.00002148 0.00000000 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.42453014 0.00026904 0.00030958 0.00000008 VJTIM 1 Mu1.0017 In1.014 In1.013 -0.42245112 -0.00021424 -0.00020942 0.00000004 VJTIM 1 Mu1.0018 In1.014 In1.013 -0.37515688 0.00051284 0.00062832 0.00000032 VJTIM 1 Mu1.0019 In1.014 In1.013 -0.37498542 0.00043781 0.00048532 0.00000021 VJTIM 1 Mu1.0020 In1.014 In1.013 -0.14802999 -0.00011800 -0.00009097 0.00000001 VJTIM 1 Mu1.0021 In1.014 In1.013 -0.14613609 0.00020070 0.00014913 0.00000003 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.06543629 0.00028263 0.00008136 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.007 -0.04060343 -0.00002372 -0.00000538 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 0.00157946 -0.00036429 0.00000315 0.00000000 VJTIM 1 Mu1.0004 In1.015 In1.007 0.00387421 -0.00051661 0.00001016 -0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.007 0.00516596 0.00019382 -0.00000461 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.007 0.02974529 0.00003555 -0.00000536 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.007 0.10189442 -0.00000225 -0.00000002 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.007 0.23061755 -0.00007526 0.00006478 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.007 0.23089501 -0.00019222 0.00015810 -0.00000003 VJTIM 1 Mu1.0010 In1.015 In1.007 0.23223668 -0.00022190 0.00017873 -0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.007 0.25016016 0.00000551 -0.00001099 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.007 0.27836452 -0.00056997 0.00055513 -0.00000032 VJTIM 1 Mu1.0013 In1.015 In1.007 0.27965134 0.00009755 -0.00007374 -0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.007 0.28001985 -0.00032657 0.00033220 -0.00000011 VJTIM 1 Mu1.0015 In1.015 In1.007 0.29627531 -0.00004076 0.00004021 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.007 0.29934167 0.00023004 -0.00023969 -0.00000006 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.08223910 0.00009848 0.00002910 0.00000000 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.05740624 -0.00000497 -0.00000120 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.01522335 -0.00040290 -0.00003465 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.01292860 -0.00087984 -0.00007342 0.00000006 VJTIM 1 Mu1.0005 In1.015 In1.008 -0.01163684 -0.00092414 -0.00006705 0.00000006 VJTIM 1 Mu1.0006 In1.015 In1.008 0.01294248 -0.00002703 0.00000186 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.008 0.08509161 0.00000384 0.00000121 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.21381474 -0.00001967 0.00002293 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.008 0.21409220 0.00008526 -0.00009229 -0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.008 0.21543387 -0.00005562 0.00002939 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.008 0.23335735 0.00001135 -0.00001213 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.008 0.26156172 0.00022329 -0.00023095 -0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.008 0.26284853 -0.00010249 0.00011999 -0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.008 0.26321704 -0.00030401 0.00029851 -0.00000009 VJTIM 1 Mu1.0015 In1.015 In1.008 0.27947250 0.00000203 0.00000038 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.008 0.28253886 0.00023602 -0.00024577 -0.00000006 VJTIM 1 Mu1.0017 In1.015 In1.008 0.28461788 -0.00017079 0.00023548 -0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.64828797 -0.00184637 -0.00163695 0.00000302 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.62345511 0.00017732 0.00017710 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.58127222 0.00114518 0.00116429 0.00000133 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.57897746 0.00198299 0.00195976 0.00000389 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.57768571 -0.00097276 -0.00086452 0.00000084 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.55310639 -0.00018416 -0.00019530 0.00000004 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.48095726 -0.00000213 0.00000050 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.35223413 0.00004226 0.00004469 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.35195666 -0.00005740 -0.00004835 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.35061500 -0.00016890 -0.00013191 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.33269151 0.00006503 0.00005130 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.30448715 0.00054104 0.00060536 0.00000033 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.30320033 0.00008424 0.00010657 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.30283183 0.00044614 0.00049614 0.00000022 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.28657636 0.00003128 0.00004916 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.28351000 -0.00053878 -0.00057064 0.00000031 VJTIM 1 Mu1.0017 In1.015 In1.009 -0.28143098 0.00037114 0.00039548 0.00000015 VJTIM 1 Mu1.0018 In1.015 In1.009 -0.23413675 0.00017202 0.00015205 0.00000003 VJTIM 1 Mu1.0019 In1.015 In1.009 -0.23396529 0.00078689 0.00081720 0.00000064 VJTIM 1 Mu1.0020 In1.015 In1.009 -0.00700986 0.00021396 0.00000942 0.00000000 VJTIM 1 Mu1.0021 In1.015 In1.009 -0.00511595 -0.00038018 -0.00001180 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.70475457 -0.00029334 -0.00018513 0.00000005 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.67992171 0.00003333 0.00002286 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.63773882 0.00097741 0.00096578 0.00000094 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.63544407 0.00300378 0.00304517 0.00000915 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.63415231 0.00350605 0.00353304 0.00001239 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.60957299 0.00012547 0.00013611 0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.53742386 -0.00000662 -0.00001359 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.40870073 0.00003931 0.00004843 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.40842327 -0.00021186 -0.00031569 0.00000007 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.40708160 -0.00013383 -0.00009545 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.38915812 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In1.015 In1.011 -0.66196924 -0.00014717 -0.00013220 0.00000002 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.65967449 0.00050835 0.00050781 0.00000026 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.65838274 -0.00060083 -0.00056410 0.00000034 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.63380341 -0.00007702 -0.00007771 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.56165428 -0.00000197 -0.00000072 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.43293115 0.00025143 0.00028826 0.00000007 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.43265369 0.00017753 0.00021796 0.00000004 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.43131202 -0.00023386 -0.00019834 0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.41338854 0.00001409 0.00000771 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.38518418 0.00047554 0.00054275 0.00000026 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.38389736 0.00008991 0.00005813 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.38352885 0.00041974 0.00047141 0.00000020 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.36727339 0.00004615 0.00006171 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.36420703 -0.00001010 -0.00000790 0.00000000 VJTIM 1 Mu1.0017 In1.015 In1.011 -0.36212801 -0.00008118 -0.00010995 0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.011 -0.31483377 -0.00015892 -0.00018263 0.00000003 VJTIM 1 Mu1.0019 In1.015 In1.011 -0.31466232 0.00002444 0.00005493 0.00000000 VJTIM 1 Mu1.0020 In1.015 In1.011 -0.08770688 0.00046025 0.00021825 0.00000010 VJTIM 1 Mu1.0021 In1.015 In1.011 -0.08581298 -0.00049673 -0.00022686 0.00000011 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.79397528 -0.00019672 -0.00010771 0.00000002 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.76914243 0.00002287 0.00001320 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.72695954 -0.00013004 -0.00008966 0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.72466478 -0.00478832 -0.00438505 0.00002100 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.72337303 -0.00375881 -0.00346166 0.00001301 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.69879370 -0.00006282 -0.00005836 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.62664457 0.00002380 0.00001291 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.49792144 0.00012572 0.00010460 0.00000001 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.49764398 -0.00009177 -0.00007986 0.00000001 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.49630231 -0.00013627 -0.00013401 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.47837883 0.00001678 0.00001964 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.45017447 0.00003039 -0.00004261 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.44888765 -0.00005886 -0.00009625 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.44851914 0.00006196 0.00008793 0.00000001 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.43226368 0.00001361 0.00001755 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.42919732 -0.00007371 -0.00009239 0.00000001 VJTIM 1 Mu1.0017 In1.015 In1.012 -0.42711830 -0.00005267 0.00035693 -0.00000002 VJTIM 1 Mu1.0018 In1.015 In1.012 -0.37982406 -0.00001012 -0.00000906 0.00000000 VJTIM 1 Mu1.0019 In1.015 In1.012 -0.37965261 0.00017425 -0.00016241 -0.00000003 VJTIM 1 Mu1.0020 In1.015 In1.012 -0.15269717 0.00078660 0.00059806 0.00000047 VJTIM 1 Mu1.0021 In1.015 In1.012 -0.15080327 -0.00013920 -0.00009715 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.80956705 -0.00214365 -0.00177730 0.00000381 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.78473419 0.00020375 0.00017166 0.00000003 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.74255130 -0.00099879 -0.00087126 0.00000087 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.74025655 -0.00021382 -0.00012320 0.00000003 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.73896479 -0.00072449 -0.00071618 0.00000052 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.71438547 -0.00004834 -0.00004582 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.64223634 -0.00000582 -0.00000472 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.51351321 0.00023417 0.00025179 0.00000006 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.51323575 0.00010754 0.00019349 0.00000002 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.51189408 -0.00033122 -0.00023203 0.00000008 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.49397060 0.00000865 0.00000381 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.46576623 0.00013500 0.00020030 0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.46447942 0.00006706 0.00000712 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.46411091 0.00013099 0.00015636 0.00000002 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.44785545 0.00003598 0.00004212 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.44478909 0.00044714 0.00049391 0.00000022 VJTIM 1 Mu1.0017 In1.015 In1.013 -0.44271007 -0.00032950 -0.00041728 0.00000014 VJTIM 1 Mu1.0018 In1.015 In1.013 -0.39541583 -0.00029563 -0.00032585 0.00000010 VJTIM 1 Mu1.0019 In1.015 In1.013 -0.39524437 -0.00054106 -0.00058208 0.00000031 VJTIM 1 Mu1.0020 In1.015 In1.013 -0.16828894 0.00042528 0.00034008 0.00000014 VJTIM 1 Mu1.0021 In1.015 In1.013 -0.16639504 -0.00029934 -0.00022796 0.00000007 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.83182757 -0.00057038 -0.00034932 0.00000020 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.80699471 0.00004741 0.00002640 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.76481182 -0.00114049 -0.00103502 0.00000118 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.76251707 -0.00454022 -0.00416998 0.00001893 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.76122531 -0.00368148 -0.00336313 0.00001238 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.73664599 -0.00007490 -0.00006912 0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.66449686 0.00001510 -0.00000029 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.53577373 0.00037819 0.00040890 0.00000015 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.53549627 -0.00048838 -0.00059384 0.00000029 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.53415460 -0.00040269 -0.00032432 0.00000013 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.51623112 0.00002757 0.00003181 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.48802675 -0.00017121 -0.00031857 0.00000005 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.48673994 -0.00020772 -0.00036386 0.00000008 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.48637143 0.00052253 0.00057367 0.00000030 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.47011596 0.00000891 0.00001310 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.46704960 0.00042787 0.00044855 0.00000019 VJTIM 1 Mu1.0017 In1.015 In1.014 -0.46497058 -0.00020437 0.00006008 -0.00000001 VJTIM 1 Mu1.0018 In1.015 In1.014 -0.41767635 -0.00041663 -0.00047096 0.00000020 VJTIM 1 Mu1.0019 In1.015 In1.014 -0.41750489 0.00035027 0.00033277 0.00000012 VJTIM 1 Mu1.0020 In1.015 In1.014 -0.19054946 0.00160650 0.00143072 0.00000230 VJTIM 1 Mu1.0021 In1.015 In1.014 -0.18865555 -0.00059549 -0.00048812 0.00000029 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.08534188 -0.00008337 -0.00002474 0.00000000 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.06050902 0.00000560 0.00000160 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.01832613 0.00033410 0.00003454 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.01603138 -0.00022692 -0.00002166 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.007 -0.01473962 0.00006577 0.00000610 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 0.00983970 0.00002113 -0.00000126 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.007 0.08198883 -0.00000509 0.00000075 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.21071196 -0.00002256 0.00003118 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.21098942 0.00006656 -0.00005901 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.007 0.21233109 0.00000249 0.00000675 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.007 0.23025457 -0.00000625 0.00000825 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.007 0.25845894 -0.00009622 0.00007765 -0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.007 0.25974575 0.00006603 -0.00006820 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.007 0.26011426 0.00020833 -0.00018138 -0.00000004 VJTIM 1 Mu1.0015 In1.016 In1.007 0.27636973 -0.00000548 0.00000728 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.007 0.27943608 0.00019030 -0.00018508 -0.00000004 VJTIM 1 Mu1.0017 In1.016 In1.007 0.28151511 0.00046049 -0.00045650 -0.00000021 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.10214469 -0.00016919 -0.00009495 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.07731183 0.00001849 0.00000752 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.03512894 0.00027182 0.00004829 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.03283418 0.00125513 0.00024397 0.00000031 VJTIM 1 Mu1.0005 In1.016 In1.008 -0.03154243 -0.00093346 -0.00017428 0.00000016 VJTIM 1 Mu1.0006 In1.016 In1.008 -0.00696311 -0.00013266 -0.00000543 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.008 0.06518602 0.00000057 -0.00000095 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.008 0.19390915 0.00011303 -0.00009715 -0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.008 0.19418661 0.00014823 -0.00013179 -0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.008 0.19552828 0.00006496 -0.00005852 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.008 0.21345176 0.00001249 -0.00001435 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.008 0.24165613 0.00029459 -0.00029867 -0.00000009 VJTIM 1 Mu1.0013 In1.016 In1.008 0.24294295 -0.00018487 0.00019144 -0.00000004 VJTIM 1 Mu1.0014 In1.016 In1.008 0.24331145 0.00028284 -0.00027137 -0.00000008 VJTIM 1 Mu1.0015 In1.016 In1.008 0.25956692 0.00000012 -0.00000324 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.008 0.26263328 0.00023042 -0.00022911 -0.00000005 VJTIM 1 Mu1.0017 In1.016 In1.008 0.26471230 -0.00018355 0.00017757 -0.00000003 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.66819355 0.00063126 0.00053412 0.00000034 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.64336070 -0.00006280 -0.00005991 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.60117781 -0.00097634 -0.00098604 0.00000096 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.59888305 0.00040551 0.00041553 0.00000017 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.59759130 -0.00003585 -0.00004594 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.57301197 -0.00003312 -0.00003913 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.50086284 0.00000417 0.00001092 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.37213971 -0.00000082 0.00004863 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.37186225 -0.00003201 -0.00007125 0.00000000 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.37052058 0.00007431 0.00008807 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.35259710 -0.00000739 0.00000093 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.32439274 -0.00016929 -0.00014268 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.32310592 0.00001164 0.00000366 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.32273741 -0.00017425 -0.00022330 0.00000004 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.30648195 -0.00002555 -0.00001601 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.30341559 -0.00023739 -0.00028576 0.00000007 VJTIM 1 Mu1.0017 In1.016 In1.009 -0.30133657 -0.00078059 -0.00083033 0.00000065 VJTIM 1 Mu1.0018 In1.016 In1.009 -0.25404233 -0.00159601 -0.00177713 0.00000284 VJTIM 1 Mu1.0019 In1.016 In1.009 -0.25387088 0.00150142 0.00169058 0.00000254 VJTIM 1 Mu1.0020 In1.016 In1.009 -0.02691544 -0.00050937 -0.00006708 0.00000003 VJTIM 1 Mu1.0021 In1.016 In1.009 -0.02502154 -0.00017597 -0.00003212 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.72466016 0.00171366 0.00161073 0.00000276 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.69982730 -0.00016032 -0.00015190 0.00000002 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.65764441 -0.00100213 -0.00093893 0.00000094 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.65534965 -0.00569120 -0.00560354 0.00003189 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.65405790 0.00403429 0.00401628 0.00001620 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.62947858 0.00062771 0.00062818 0.00000039 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.55732945 0.00000091 0.00000458 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.42860632 0.00002974 -0.00001280 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.42832885 0.00028056 0.00022994 0.00000006 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.42698719 0.00038436 0.00034930 0.00000013 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.40906370 -0.00011342 -0.00012495 0.00000001 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.38085934 -0.00012975 -0.00008491 0.00000001 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.37957252 0.00011705 -0.00001812 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.37920402 -0.00028566 -0.00032845 0.00000009 VJTIM 1 Mu1.0015 In1.016 In1.010 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1 Mu1.0007 In1.016 In1.011 -0.58155987 0.00000333 0.00000345 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.45283674 -0.00009963 -0.00007499 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.45255928 -0.00007514 -0.00010210 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.45121761 0.00013381 0.00014166 0.00000002 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.43329413 -0.00000473 -0.00000189 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.40508976 -0.00012293 -0.00014075 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.40380295 -0.00001576 -0.00006983 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.40343444 -0.00015418 -0.00014039 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.38717898 0.00000112 0.00000688 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.38411262 -0.00020189 -0.00023090 0.00000005 VJTIM 1 Mu1.0017 In1.016 In1.011 -0.38203359 -0.00017260 -0.00020077 0.00000003 VJTIM 1 Mu1.0018 In1.016 In1.011 -0.33473936 -0.00041412 -0.00048945 0.00000020 VJTIM 1 Mu1.0019 In1.016 In1.011 -0.33456790 0.00052250 0.00062733 0.00000033 VJTIM 1 Mu1.0020 In1.016 In1.011 -0.10761247 -0.00020182 -0.00009581 0.00000002 VJTIM 1 Mu1.0021 In1.016 In1.011 -0.10571856 0.00004823 0.00001257 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.81388087 0.00059336 0.00051501 0.00000031 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.78904801 -0.00006264 -0.00005709 0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.74686512 0.00041079 0.00044876 0.00000018 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.74457037 0.00465685 0.00436433 0.00002032 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.74327861 -0.00286889 -0.00269261 0.00000772 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.71869929 -0.00046689 -0.00043944 0.00000021 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.64655016 0.00000604 0.00000444 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.51782703 -0.00013568 -0.00016835 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.51754957 -0.00005830 -0.00015739 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.51620790 0.00025667 0.00017044 0.00000004 VJTIM 1 Mu1.0011 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0.00000000 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.76245689 0.00044935 0.00039266 0.00000018 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.76016213 -0.00010199 -0.00012743 0.00000001 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.75887038 0.00023355 0.00022302 0.00000005 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.73429106 0.00002604 0.00002804 0.00000000 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.66214193 -0.00000386 -0.00000729 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.53341880 -0.00003214 -0.00005331 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.53314134 -0.00010512 -0.00006036 0.00000001 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.53179967 0.00013667 0.00009917 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.51387619 -0.00000371 -0.00000373 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.48567182 -0.00013841 -0.00011658 0.00000002 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.48438500 0.00000422 -0.00005113 0.00000000 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.48401650 0.00012212 0.00013299 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.46776103 0.00000841 0.00001063 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.46469467 0.00015074 0.00015057 0.00000002 VJTIM 1 Mu1.0017 In1.016 In1.013 -0.46261565 0.00056737 0.00054488 0.00000031 VJTIM 1 Mu1.0018 In1.016 In1.013 -0.41532142 0.00073805 0.00089929 0.00000066 VJTIM 1 Mu1.0019 In1.016 In1.013 -0.41514996 -0.00037974 -0.00047219 0.00000018 VJTIM 1 Mu1.0020 In1.016 In1.013 -0.18819453 0.00000686 0.00000339 0.00000000 VJTIM 1 Mu1.0021 In1.016 In1.013 -0.18630062 0.00006610 0.00005980 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.85173316 0.00197108 0.00158060 0.00000312 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.82690030 -0.00019744 -0.00016068 0.00000003 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.78471741 0.00072153 0.00059713 0.00000043 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.78242265 0.00365151 0.00326878 0.00001194 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.78113090 -0.00197194 -0.00181168 0.00000357 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.75655158 -0.00034554 -0.00031664 0.00000011 VJTIM 1 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In1.015 -0.55639565 -0.00002618 -0.00000335 0.00000000 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.52819129 -0.00048844 -0.00076121 0.00000037 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.52690447 -0.00024864 -0.00018263 0.00000005 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.52653597 -0.00052878 -0.00059562 0.00000031 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.51028050 -0.00005710 -0.00007280 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.50721414 -0.00033922 -0.00036399 0.00000012 VJTIM 1 Mu1.0017 In1.016 In1.015 -0.50513512 0.00044020 0.00049118 0.00000022 VJTIM 1 Mu1.0018 In1.016 In1.015 -0.45784088 0.00040543 0.00046126 0.00000019 VJTIM 1 Mu1.0019 In1.016 In1.015 -0.45766943 0.00026030 0.00038946 0.00000010 VJTIM 1 Mu1.0020 In1.016 In1.015 -0.23071400 0.00090308 0.00084930 0.00000077 VJTIM 1 Mu1.0021 In1.016 In1.015 -0.22882009 0.00060380 0.00055396 0.00000033 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.11325760 0.00015877 0.00007123 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.08842474 -0.00001094 -0.00000493 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.04624185 -0.00007379 -0.00001701 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.04394710 -0.00009409 -0.00001980 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 -0.04265534 -0.00008632 -0.00001678 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 -0.01807602 0.00000288 0.00000036 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 0.05407311 -0.00000157 -0.00000018 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.18279624 -0.00006192 0.00004795 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.007 0.18307370 -0.00002254 0.00001009 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.18441537 0.00002437 -0.00001738 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.007 0.20233885 0.00000071 -0.00000299 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.007 0.23054322 -0.00003039 0.00002622 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.007 0.23183003 -0.00024960 0.00020164 -0.00000005 VJTIM 1 Mu1.0014 In1.017 In1.007 0.23219854 -0.00005708 0.00005633 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.007 0.24845401 0.00000743 -0.00001109 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.007 0.25152036 0.00024812 -0.00023545 -0.00000006 VJTIM 1 Mu1.0017 In1.017 In1.007 0.25359939 -0.00004247 0.00003976 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.13006041 0.00001035 -0.00000874 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.10522755 0.00000100 0.00000107 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.06304466 -0.00013549 -0.00004952 0.00000001 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.06074990 -0.00055593 -0.00021264 0.00000012 VJTIM 1 Mu1.0005 In1.017 In1.008 -0.05945815 -0.00084817 -0.00030232 0.00000026 VJTIM 1 Mu1.0006 In1.017 In1.008 -0.03487883 -0.00003846 -0.00000790 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 0.03727030 0.00000140 0.00000012 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.16599343 0.00000709 -0.00000691 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.16627089 0.00002082 -0.00001324 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.16761256 0.00005212 -0.00003404 0.00000000 VJTIM 1 Mu1.0011 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0.00000007 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.62550702 0.00054648 0.00054698 0.00000030 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.60092769 0.00002221 0.00003186 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.52877856 -0.00000293 0.00000105 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.40005543 0.00006583 0.00007820 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.39977797 0.00000035 -0.00001502 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.39843630 -0.00007520 -0.00007380 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.38051282 0.00001397 0.00000611 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.35230846 0.00024874 0.00024221 0.00000006 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.35102164 0.00005320 0.00010411 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.35065313 0.00019583 0.00020484 0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.33439767 0.00005512 0.00003095 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.33133131 -0.00060177 -0.00061620 0.00000037 VJTIM 1 Mu1.0017 In1.017 In1.009 -0.32925229 0.00021322 0.00018651 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.009 -0.28195805 -0.00043928 -0.00053525 0.00000024 VJTIM 1 Mu1.0019 In1.017 In1.009 -0.28178660 0.00065703 0.00076292 0.00000050 VJTIM 1 Mu1.0020 In1.017 In1.009 -0.05483116 0.00009351 -0.00001006 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.009 -0.05293726 -0.00032695 -0.00006006 0.00000002 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.75257588 0.00019788 0.00022376 0.00000004 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.72774302 -0.00001435 -0.00001467 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.68556013 0.00026855 0.00027092 0.00000007 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.68326537 0.00250273 0.00249299 0.00000624 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.68197362 0.00364893 0.00352694 0.00001287 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.65739429 0.00016813 0.00014963 0.00000003 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.58524517 -0.00001345 -0.00001631 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.45652204 0.00004296 0.00002878 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.45624457 -0.00004632 -0.00002682 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.45490291 -0.00000956 0.00001062 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.43697942 -0.00001292 -0.00001449 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.40877506 -0.00006297 0.00001065 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.40748824 -0.00015359 -0.00019136 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.40711974 0.00013937 0.00015528 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.39086427 0.00004260 0.00005237 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.38779791 -0.00052949 -0.00054838 0.00000029 VJTIM 1 Mu1.0017 In1.017 In1.010 -0.38571889 0.00005517 0.00012978 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.010 -0.33842466 -0.00041143 -0.00050444 0.00000021 VJTIM 1 Mu1.0019 In1.017 In1.010 -0.33825320 -0.00033048 -0.00086320 0.00000029 VJTIM 1 Mu1.0020 In1.017 In1.010 -0.11129777 -0.00034001 -0.00018443 0.00000006 VJTIM 1 Mu1.0021 In1.017 In1.010 -0.10940386 -0.00032739 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In1.011 -0.43171867 0.00007389 0.00017035 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.43135016 0.00015196 0.00017708 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.41509470 -0.00001189 -0.00002771 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.41202834 -0.00004019 -0.00005369 0.00000000 VJTIM 1 Mu1.0017 In1.017 In1.011 -0.40994931 -0.00008000 -0.00008450 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.011 -0.36265508 -0.00023370 -0.00028139 0.00000007 VJTIM 1 Mu1.0019 In1.017 In1.011 -0.36248362 0.00008337 0.00007058 0.00000001 VJTIM 1 Mu1.0020 In1.017 In1.011 -0.13552819 0.00010607 0.00003158 0.00000000 VJTIM 1 Mu1.0021 In1.017 In1.011 -0.13363428 -0.00015392 -0.00006253 0.00000001 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.84179659 0.00009711 0.00011014 0.00000001 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.81696373 -0.00000651 -0.00000997 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.77478084 0.00002895 0.00005352 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.77248609 -0.00216559 -0.00190139 0.00000412 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.77119433 -0.00307985 -0.00272131 0.00000838 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.74661501 -0.00013143 -0.00011211 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.67446588 0.00001533 0.00001599 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.54574275 0.00000228 -0.00002500 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.54546529 0.00008370 0.00010456 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.54412362 -0.00003660 -0.00005355 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.52620014 0.00002953 0.00002353 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.49799577 0.00012403 0.00013643 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.49670896 -0.00005186 -0.00002066 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.49634045 -0.00001044 -0.00001324 0.00000000 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.48008499 0.00000377 0.00000061 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.47701863 -0.00012830 -0.00014619 0.00000002 VJTIM 1 Mu1.0017 In1.017 In1.012 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1 Mu1.0009 In1.017 In1.013 -0.56105706 0.00004708 0.00003835 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.55971539 -0.00018465 -0.00016237 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.54179191 0.00000451 0.00000251 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.51358754 0.00000110 -0.00005742 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.51230072 -0.00001865 0.00007182 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.51193222 0.00009132 0.00010361 0.00000001 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.49567675 -0.00003873 -0.00004099 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.49261039 0.00049743 0.00046966 0.00000023 VJTIM 1 Mu1.0017 In1.017 In1.013 -0.49053137 -0.00020518 -0.00017905 0.00000004 VJTIM 1 Mu1.0018 In1.017 In1.013 -0.44323714 0.00002323 0.00005088 0.00000000 VJTIM 1 Mu1.0019 In1.017 In1.013 -0.44306568 -0.00044155 -0.00057337 0.00000025 VJTIM 1 Mu1.0020 In1.017 In1.013 -0.21611025 0.00017037 0.00016444 0.00000003 VJTIM 1 Mu1.0021 In1.017 In1.013 -0.21421634 0.00003649 0.00002442 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.87964888 0.00016945 0.00017857 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.85481602 -0.00001715 -0.00001890 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.81263313 -0.00039929 -0.00035742 0.00000014 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.81033837 -0.00149446 -0.00137955 0.00000206 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.80904662 -0.00240347 -0.00211673 0.00000509 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.78446730 -0.00012763 -0.00010194 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.71231817 0.00001096 0.00000779 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.58359504 0.00017797 0.00017557 0.00000003 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.58331757 -0.00020398 -0.00018302 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.58197591 -0.00023394 -0.00011707 0.00000003 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.56405242 0.00002083 0.00001871 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.53584806 0.00029111 0.00033208 0.00000010 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.53456124 -0.00031575 -0.00040871 0.00000013 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.53419274 0.00018584 0.00020392 0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.51793727 0.00001915 0.00003490 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.51487091 0.00039887 0.00035324 0.00000014 VJTIM 1 Mu1.0017 In1.017 In1.014 -0.51279189 -0.00005581 -0.00010504 0.00000001 VJTIM 1 Mu1.0018 In1.017 In1.014 -0.46549766 -0.00017973 -0.00019614 0.00000004 VJTIM 1 Mu1.0019 In1.017 In1.014 -0.46532620 0.00048959 0.00095333 0.00000047 VJTIM 1 Mu1.0020 In1.017 In1.014 -0.23837077 0.00110822 0.00103124 0.00000114 VJTIM 1 Mu1.0021 In1.017 In1.014 -0.23647686 -0.00029086 -0.00025661 0.00000007 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.89990783 0.00092347 0.00068024 0.00000063 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.87507497 -0.00008394 -0.00006284 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.83289208 0.00037642 0.00031518 0.00000012 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.83059732 0.00151413 0.00130189 0.00000197 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.82930557 0.00163481 0.00140623 0.00000230 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.80472624 0.00005703 0.00004512 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.73257711 -0.00001362 -0.00000180 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.60385399 -0.00029198 -0.00023052 0.00000007 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.60357652 0.00023626 0.00025330 0.00000006 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.60223485 0.00018859 0.00006671 0.00000001 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.58431137 0.00000233 -0.00000560 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.55610701 -0.00014572 0.00005055 -0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.55482019 -0.00006961 0.00019796 -0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.55445169 -0.00015167 -0.00017118 0.00000003 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.53819622 -0.00003646 -0.00005255 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.53512986 -0.00008793 -0.00010630 0.00000001 VJTIM 1 Mu1.0017 In1.017 In1.015 -0.53305084 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In1.017 In1.016 -0.62348211 0.00016496 0.00010291 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.62214044 -0.00037643 -0.00029844 0.00000011 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.60421696 0.00000390 -0.00000040 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.57601259 0.00036183 0.00017736 0.00000006 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.57472578 -0.00020397 0.00011267 -0.00000002 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.57435727 0.00025765 0.00028027 0.00000007 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.55810181 -0.00002023 -0.00004429 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.55503545 0.00035768 0.00032466 0.00000012 VJTIM 1 Mu1.0017 In1.017 In1.016 -0.55295643 -0.00026984 -0.00023401 0.00000006 VJTIM 1 Mu1.0018 In1.017 In1.016 -0.50566219 -0.00027876 -0.00030969 0.00000009 VJTIM 1 Mu1.0019 In1.017 In1.016 -0.50549073 -0.00041369 -0.00043844 0.00000018 VJTIM 1 Mu1.0020 In1.017 In1.016 -0.27853530 0.00077960 0.00077654 0.00000061 VJTIM 1 Mu1.0021 In1.017 In1.016 -0.27664140 -0.00016528 -0.00015375 0.00000003 VJTIM 1 Mu1.0001 In2.004 In2.003 0.06028649 -0.00001417 0.00000403 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.08511934 0.00000284 -0.00000126 0.00000000 VJTIM 1 Mu1.0003 In2.004 In2.003 0.12730224 0.00048299 -0.00035697 -0.00000017 VJTIM 1 Mu1.0004 In2.004 In2.003 0.12959699 0.00003480 -0.00002653 0.00000000 VJTIM 1 Mu1.0005 In2.004 In2.003 0.13088874 -0.00013164 0.00009235 -0.00000001 VJTIM 1 Mu1.0006 In2.004 In2.003 0.15546807 -0.00001359 0.00000925 0.00000000 VJTIM 1 Mu1.0007 In2.004 In2.003 0.22761720 0.00000306 0.00000000 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.01616301 0.00002355 0.00000180 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 0.00866985 -0.00000021 -0.00000001 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.003 0.05085274 -0.00063591 0.00019511 -0.00000012 VJTIM 1 Mu1.0004 In2.005 In2.003 0.05314749 -0.00004002 0.00001337 0.00000000 VJTIM 1 Mu1.0005 In2.005 In2.003 0.05443924 0.00014538 -0.00004294 -0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.003 0.07901857 0.00001248 -0.00000548 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.15116770 -0.00000242 0.00000163 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.003 0.27989083 0.00000439 -0.00000162 0.00000000 VJTIM 1 Mu1.0009 In2.005 In2.003 0.28016829 -0.00003919 0.00003743 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.003 0.28150996 -0.00003552 0.00003339 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.003 0.29943344 0.00000137 -0.00000165 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.63813538 -0.00021653 -0.00021227 0.00000005 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.61330252 0.00001941 0.00002048 0.00000000 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.57111963 0.00405734 0.00421996 0.00001712 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.56882487 0.00034786 0.00038010 0.00000013 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.56753312 -0.00003545 -0.00003065 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.54295379 -0.00002338 -0.00002426 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.47080466 0.00000854 0.00000341 0.00000000 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.34208153 -0.00006813 -0.00007731 0.00000001 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.34180407 -0.00001983 -0.00001497 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.34046240 -0.00006836 -0.00005536 0.00000000 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.32253892 0.00001068 0.00001088 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.29433456 0.00009807 0.00012050 0.00000001 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.29304774 -0.00005271 -0.00001599 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.29267923 -0.00002495 -0.00004796 0.00000000 VJTIM 1 Mu1.0015 In2.005 In2.004 -0.27642377 0.00001153 0.00000770 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 -0.27335741 0.00000995 0.00008409 0.00000000 VJTIM 1 Mu1.0017 In2.005 In2.004 -0.27127839 0.00015382 0.00015615 0.00000002 VJTIM 1 Mu1.0018 In2.005 In2.004 -0.22398415 -0.00000291 -0.00025288 0.00000000 VJTIM 1 Mu1.0019 In2.005 In2.004 -0.22381270 0.00013257 0.00012841 0.00000002 VJTIM 1 Mu1.0020 In2.005 In2.004 0.00314274 0.00012935 -0.00000222 0.00000000 VJTIM 1 Mu1.0021 In2.005 In2.004 0.00503664 -0.00059430 0.00001795 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.06700987 0.00000019 0.00000029 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 -0.04217701 0.00000447 0.00000102 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.003 0.00000588 0.00148440 -0.00000005 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 0.00230063 0.00032558 -0.00000420 0.00000000 VJTIM 1 Mu1.0005 In2.006 In2.003 0.00359238 -0.00039835 0.00000757 0.00000000 VJTIM 1 Mu1.0006 In2.006 In2.003 0.02817171 -0.00003212 0.00000496 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.003 0.10032084 -0.00000560 0.00000390 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.003 0.22904397 0.00015122 -0.00013858 -0.00000002 VJTIM 1 Mu1.0009 In2.006 In2.003 0.22932143 0.00015840 -0.00012355 -0.00000002 VJTIM 1 Mu1.0010 In2.006 In2.003 0.23066310 0.00015072 -0.00014100 -0.00000002 VJTIM 1 Mu1.0011 In2.006 In2.003 0.24858658 -0.00000228 0.00000127 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.003 0.27679095 0.00012198 -0.00011945 -0.00000001 VJTIM 1 Mu1.0013 In2.006 In2.003 0.27807776 -0.00042592 0.00042400 -0.00000018 VJTIM 1 Mu1.0014 In2.006 In2.003 0.27844627 0.00034515 -0.00036284 -0.00000013 VJTIM 1 Mu1.0015 In2.006 In2.003 0.29470173 0.00001700 -0.00000876 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.003 0.29776809 0.00068953 -0.00075659 -0.00000052 VJTIM 1 Mu1.0017 In2.006 In2.003 0.29984711 0.00033788 -0.00036502 -0.00000012 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.68898224 0.00024670 0.00022505 0.00000006 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.66414938 -0.00002131 -0.00002242 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.62196649 -0.00789443 -0.00794579 0.00006273 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.61967173 -0.00105198 -0.00106334 0.00000112 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.61837998 0.00176333 0.00170812 0.00000301 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.59380065 0.00018172 0.00018443 0.00000003 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.52165152 -0.00002041 -0.00001756 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.39292840 0.00005768 0.00006672 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.39265093 0.00011155 0.00007550 0.00000001 VJTIM 1 Mu1.0010 In2.006 In2.004 -0.39130926 0.00019040 0.00016538 0.00000003 VJTIM 1 Mu1.0011 In2.006 In2.004 -0.37338578 -0.00004446 -0.00004353 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.004 -0.34518142 -0.00018685 -0.00019096 0.00000004 VJTIM 1 Mu1.0013 In2.006 In2.004 -0.34389460 0.00030939 0.00038957 0.00000012 VJTIM 1 Mu1.0014 In2.006 In2.004 -0.34352609 0.00021268 0.00009422 0.00000002 VJTIM 1 Mu1.0015 In2.006 In2.004 -0.32727063 -0.00000868 -0.00000508 0.00000000 VJTIM 1 Mu1.0016 In2.006 In2.004 -0.32420427 -0.00027702 -0.00042741 0.00000012 VJTIM 1 Mu1.0017 In2.006 In2.004 -0.32212525 -0.00047143 -0.00057556 0.00000027 VJTIM 1 Mu1.0018 In2.006 In2.004 -0.27483101 -0.00243528 -0.00230855 0.00000562 VJTIM 1 Mu1.0019 In2.006 In2.004 -0.27465956 0.00121903 0.00136038 0.00000166 VJTIM 1 Mu1.0020 In2.006 In2.004 -0.04770412 -0.00033015 -0.00008137 0.00000003 VJTIM 1 Mu1.0021 In2.006 In2.004 -0.04581022 -0.00176312 -0.00043773 0.00000077 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.76543173 0.00029281 0.00028209 0.00000008 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.74059887 -0.00002650 -0.00002658 0.00000000 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.69841598 -0.00265352 -0.00242381 0.00000643 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.69612123 0.00018071 0.00017470 0.00000003 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.69482948 -0.00015224 -0.00012802 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.67025015 -0.00001340 -0.00001138 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.59810102 -0.00001103 -0.00000626 0.00000000 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.46937789 0.00007955 0.00011903 0.00000001 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.46910043 0.00000290 -0.00001428 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 -0.46775876 0.00014434 0.00016296 0.00000002 VJTIM 1 Mu1.0011 In2.006 In2.005 -0.44983528 -0.00000598 -0.00000399 0.00000000 VJTIM 1 Mu1.0012 In2.006 In2.005 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1 Mu1.0004 In2.007 In2.003 -0.01310887 -0.00022763 -0.00001700 0.00000000 VJTIM 1 Mu1.0005 In2.007 In2.003 -0.01181712 -0.00031538 -0.00002003 0.00000001 VJTIM 1 Mu1.0006 In2.007 In2.003 0.01276220 -0.00000771 0.00000042 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.003 0.08491133 -0.00000518 0.00000008 0.00000000 VJTIM 1 Mu1.0008 In2.007 In2.003 0.21363446 0.00011385 -0.00010398 -0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.003 0.21391193 -0.00001618 0.00001985 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.003 0.21525359 0.00001882 -0.00002638 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.003 0.23317708 0.00000348 -0.00000303 0.00000000 VJTIM 1 Mu1.0012 In2.007 In2.003 0.26138144 -0.00015083 0.00014874 -0.00000002 VJTIM 1 Mu1.0013 In2.007 In2.003 0.26266826 -0.00034980 0.00034210 -0.00000012 VJTIM 1 Mu1.0014 In2.007 In2.003 0.26303676 0.00024663 -0.00024307 -0.00000006 VJTIM 1 Mu1.0015 In2.007 In2.003 0.27929223 0.00000994 -0.00000096 0.00000000 VJTIM 1 Mu1.0016 In2.007 In2.003 0.28235859 0.00016513 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0.00043805 0.00000023 VJTIM 1 Mu1.0021 In2.007 In2.006 -0.18851608 -0.00155731 -0.00137614 0.00000214 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.11689148 0.00004455 0.00002492 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.09205863 -0.00000405 -0.00000192 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.04987574 -0.00094926 -0.00029244 0.00000028 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.04758098 -0.00017061 -0.00004559 0.00000001 VJTIM 1 Mu1.0005 In2.008 In2.003 -0.04628923 -0.00004195 -0.00001063 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.003 -0.02170990 0.00000513 0.00000058 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.003 0.05043923 -0.00000210 0.00000016 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.003 0.17916236 -0.00002084 0.00001991 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.003 0.17943982 -0.00000747 0.00001131 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.003 0.18078149 0.00002310 -0.00000935 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.003 0.19870497 -0.00000179 0.00000290 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.003 0.22690933 -0.00012939 0.00012554 -0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.003 0.22819615 -0.00001501 0.00001256 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.003 0.22856466 -0.00006374 0.00006818 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.003 0.24482012 -0.00000447 -0.00000068 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.003 0.24788648 -0.00000511 0.00000306 0.00000000 VJTIM 1 Mu1.0017 In2.008 In2.003 0.24996550 -0.00011908 0.00011360 -0.00000001 VJTIM 1 Mu1.0018 In2.008 In2.003 0.29725974 0.00010753 -0.00003653 0.00000000 VJTIM 1 Mu1.0019 In2.008 In2.003 0.29743119 0.00000060 -0.00000196 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.73886385 -0.00032381 -0.00027491 0.00000009 VJTIM 1 Mu1.0002 In2.008 In2.004 -0.71403099 0.00003115 0.00002819 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.004 -0.67184810 0.00436683 0.00431023 0.00001882 VJTIM 1 Mu1.0004 In2.008 In2.004 -0.66955334 0.00055862 0.00055494 0.00000031 VJTIM 1 Mu1.0005 In2.008 In2.004 -0.66826159 -0.00001216 -0.00002474 0.00000000 VJTIM 1 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0.00018523 0.00021068 0.00000004 VJTIM 1 Mu1.0015 In2.008 In2.006 -0.50444860 0.00001655 0.00002578 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.006 -0.50138224 -0.00006799 -0.00002868 0.00000000 VJTIM 1 Mu1.0017 In2.008 In2.006 -0.49930322 -0.00030652 -0.00026967 0.00000008 VJTIM 1 Mu1.0018 In2.008 In2.006 -0.45200898 0.00052201 0.00101758 0.00000053 VJTIM 1 Mu1.0019 In2.008 In2.006 -0.45183753 -0.00031649 -0.00036071 0.00000011 VJTIM 1 Mu1.0020 In2.008 In2.006 -0.22488210 0.00033695 0.00030435 0.00000010 VJTIM 1 Mu1.0021 In2.008 In2.006 -0.22298819 -0.00110834 -0.00102659 0.00000114 VJTIM 1 Mu1.0001 In2.008 In2.007 -0.88156971 -0.00017596 -0.00011649 0.00000002 VJTIM 1 Mu1.0002 In2.008 In2.007 -0.85673685 0.00001620 0.00001370 0.00000000 VJTIM 1 Mu1.0003 In2.008 In2.007 -0.81455396 -0.00212756 -0.00186902 0.00000398 VJTIM 1 Mu1.0004 In2.008 In2.007 -0.81225921 -0.00023519 -0.00020992 0.00000005 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.81096745 -0.00015122 -0.00012293 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.78638813 -0.00000050 0.00000183 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.71423900 0.00000078 -0.00000914 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.58551587 -0.00031892 -0.00036347 0.00000012 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.58523841 0.00008737 0.00005652 0.00000000 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.58389674 -0.00026302 -0.00020127 0.00000005 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.56597326 0.00001016 0.00001388 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.53776889 0.00002826 0.00003120 0.00000000 VJTIM 1 Mu1.0013 In2.008 In2.007 -0.53648208 -0.00010678 -0.00011263 0.00000001 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.53611357 -0.00000469 -0.00034836 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.51985810 0.00000787 0.00001832 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.51679174 -0.00009019 -0.00011850 0.00000001 VJTIM 1 Mu1.0017 In2.008 In2.007 -0.51471272 -0.00008979 -0.00009440 0.00000001 VJTIM 1 Mu1.0018 In2.008 In2.007 -0.46741849 -0.00017825 0.00006909 -0.00000001 VJTIM 1 Mu1.0019 In2.008 In2.007 -0.46724703 -0.00008861 -0.00010187 0.00000001 VJTIM 1 Mu1.0020 In2.008 In2.007 -0.24029160 0.00024040 0.00022300 0.00000005 VJTIM 1 Mu1.0021 In2.008 In2.007 -0.23839769 -0.00370995 -0.00351049 0.00001302 VJTIM 1 Mu1.0001 In2.009 In2.003 -0.13773323 -0.00006055 -0.00002602 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.003 -0.11290037 0.00000171 0.00000069 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.003 -0.07071748 0.00060018 0.00022664 0.00000014 VJTIM 1 Mu1.0004 In2.009 In2.003 -0.06842272 0.00045812 0.00016425 0.00000008 VJTIM 1 Mu1.0005 In2.009 In2.003 -0.06713097 0.00027598 0.00009521 0.00000003 VJTIM 1 Mu1.0006 In2.009 In2.003 -0.04255165 -0.00000198 -0.00000056 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.003 0.02959748 0.00000189 -0.00000030 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.003 0.15832061 0.00007219 -0.00005460 0.00000000 VJTIM 1 Mu1.0009 In2.009 In2.003 0.15859807 0.00008998 -0.00006607 -0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.003 0.15993974 0.00000831 -0.00000237 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.003 0.17786322 -0.00000355 0.00000090 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.003 0.20606759 0.00039764 -0.00034094 -0.00000014 VJTIM 1 Mu1.0013 In2.009 In2.003 0.20735440 0.00025250 -0.00021793 -0.00000006 VJTIM 1 Mu1.0014 In2.009 In2.003 0.20772291 0.00042559 -0.00036642 -0.00000016 VJTIM 1 Mu1.0015 In2.009 In2.003 0.22397838 0.00001292 -0.00001178 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.003 0.22704474 -0.00035930 0.00032929 -0.00000012 VJTIM 1 Mu1.0017 In2.009 In2.003 0.22912376 0.00035807 -0.00032648 -0.00000012 VJTIM 1 Mu1.0018 In2.009 In2.003 0.27641799 0.00011283 -0.00010949 -0.00000001 VJTIM 1 Mu1.0019 In2.009 In2.003 0.27658945 0.00013026 -0.00012889 -0.00000002 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.75970559 0.00074829 0.00056636 0.00000042 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.73487273 -0.00007704 -0.00006241 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.69268984 -0.00195206 -0.00179481 0.00000350 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.69039509 -0.00138052 -0.00126363 0.00000174 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.68910333 -0.00087856 -0.00079960 0.00000070 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.66452401 0.00001082 0.00000974 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.59237488 -0.00000095 -0.00000200 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.46365175 -0.00007125 -0.00008866 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.46337429 0.00014742 0.00010512 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.46203262 0.00041692 0.00037834 0.00000016 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.44410914 -0.00004157 -0.00004560 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.004 -0.41590477 -0.00078673 -0.00085049 0.00000067 VJTIM 1 Mu1.0013 In2.009 In2.004 -0.41461796 -0.00032217 -0.00038167 0.00000012 VJTIM 1 Mu1.0014 In2.009 In2.004 -0.41424945 -0.00074159 -0.00081380 0.00000060 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.39799399 -0.00004997 -0.00005082 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.39492763 0.00091872 0.00095400 0.00000088 VJTIM 1 Mu1.0017 In2.009 In2.004 -0.39284861 -0.00093354 -0.00098204 0.00000092 VJTIM 1 Mu1.0018 In2.009 In2.004 -0.34555437 -0.00028849 -0.00028628 0.00000008 VJTIM 1 Mu1.0019 In2.009 In2.004 -0.34538291 -0.00032491 -0.00033635 0.00000011 VJTIM 1 Mu1.0020 In2.009 In2.004 -0.11842748 -0.00072960 -0.00041836 0.00000031 VJTIM 1 Mu1.0021 In2.009 In2.004 -0.11653358 0.00081778 0.00047030 0.00000038 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.83615509 -0.00020010 -0.00012256 0.00000002 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.81132223 0.00002079 0.00001338 0.00000000 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.76913934 -0.00018174 -0.00015400 0.00000003 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.76684459 0.00014624 0.00014844 0.00000002 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.76555283 0.00019997 0.00017215 0.00000003 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.74097351 0.00000605 0.00000496 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.66882438 -0.00000154 -0.00000237 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.54010125 0.00011442 0.00007060 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.005 -0.53982379 0.00003826 0.00001670 0.00000000 VJTIM 1 Mu1.0010 In2.009 In2.005 -0.53848212 -0.00017479 -0.00011595 0.00000002 VJTIM 1 Mu1.0011 In2.009 In2.005 -0.52055864 0.00001059 0.00000503 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.005 -0.49235427 0.00002594 0.00003616 0.00000000 VJTIM 1 Mu1.0013 In2.009 In2.005 -0.49106746 -0.00000058 0.00000784 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.005 -0.49069895 0.00002246 0.00003224 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.005 -0.47444348 0.00000749 0.00000771 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.005 -0.47137712 -0.00015029 -0.00018617 0.00000003 VJTIM 1 Mu1.0017 In2.009 In2.005 -0.46929810 0.00015020 0.00016837 0.00000003 VJTIM 1 Mu1.0018 In2.009 In2.005 -0.42200387 0.00000336 0.00000909 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.005 -0.42183241 0.00003879 0.00004123 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.005 -0.19487698 0.00004114 0.00003600 0.00000000 VJTIM 1 Mu1.0021 In2.009 In2.005 -0.19298307 -0.00004215 -0.00003609 0.00000000 VJTIM 1 Mu1.0001 In2.009 In2.006 -0.88700195 0.00182988 0.00127496 0.00000233 VJTIM 1 Mu1.0002 In2.009 In2.006 -0.86216909 -0.00015582 -0.00011014 0.00000002 VJTIM 1 Mu1.0003 In2.009 In2.006 -0.81998620 0.00207689 0.00174086 0.00000362 VJTIM 1 Mu1.0004 In2.009 In2.006 -0.81769145 0.00161251 0.00133623 0.00000215 VJTIM 1 Mu1.0005 In2.009 In2.006 -0.81639969 0.00078522 0.00065867 0.00000052 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.79182037 -0.00000264 -0.00000314 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.71967124 0.00000000 0.00000013 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.59094811 -0.00060334 -0.00062413 0.00000038 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.59067065 -0.00016339 -0.00022631 0.00000004 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.58932898 0.00130912 0.00120162 0.00000157 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.57140550 -0.00006475 -0.00005960 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.006 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Mu1.0004 In2.009 In2.007 -0.83310095 0.00014994 0.00011936 0.00000002 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.83180920 0.00001641 0.00001493 0.00000000 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.80722987 0.00000245 0.00000091 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.73508074 -0.00000038 0.00000036 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.60635761 -0.00035323 -0.00029607 0.00000010 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.60608015 -0.00014710 -0.00011986 0.00000002 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.60473848 0.00061430 0.00052326 0.00000032 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.58681500 -0.00003181 -0.00003437 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.55861064 -0.00041388 -0.00042933 0.00000018 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.55732382 -0.00009264 -0.00012301 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.55695531 -0.00040914 -0.00041779 0.00000017 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.54069985 -0.00001074 -0.00001006 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.53763349 -0.00008468 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In2.008 -0.64082972 0.00014568 0.00007015 0.00000001 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.64055226 0.00014283 0.00007075 0.00000001 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.63921059 -0.00010719 -0.00008015 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.62128711 -0.00000040 0.00000686 0.00000000 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.59308274 -0.00016530 -0.00016374 0.00000003 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.59179593 -0.00010558 -0.00010486 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.59142742 -0.00018033 -0.00019858 0.00000004 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.57517196 -0.00000688 -0.00000575 0.00000000 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.57210560 0.00020548 0.00018988 0.00000004 VJTIM 1 Mu1.0017 In2.009 In2.008 -0.57002658 -0.00020949 -0.00019759 0.00000004 VJTIM 1 Mu1.0018 In2.009 In2.008 -0.52273234 -0.00007398 -0.00006054 0.00000000 VJTIM 1 Mu1.0019 In2.009 In2.008 -0.52256088 -0.00006920 -0.00006939 0.00000000 VJTIM 1 Mu1.0020 In2.009 In2.008 -0.29560545 -0.00008585 -0.00009611 0.00000001 VJTIM 1 Mu1.0021 In2.009 In2.008 -0.29371155 -0.00006517 -0.00005532 0.00000000 VJTIM 2 Mu2.0005 In2.001 In1.003 4.20611994 0.15866820 -0.03787738 -0.00600994 VJTIM 2 Mu2.0004 In2.001 In1.004 4.20028817 -0.12064644 0.02883564 -0.00347892 VJTIM 2 Mu2.0006 In2.001 In1.004 4.20213886 -0.13440902 0.03211145 -0.00431607 VJTIM 2 Mu2.0021 In2.002 In1.005 4.15850897 -0.14728038 0.03565599 -0.00525143 VJTIM 2 Mu2.0001 In2.003 In1.009 0.11738916 -0.00009634 0.00006270 -0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.009 0.11867387 -0.00016860 0.00011126 -0.00000002 VJTIM 2 Mu2.0003 In2.003 In1.009 0.14332348 0.00001854 -0.00001405 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 0.18612359 -0.00027834 0.00027651 -0.00000008 VJTIM 2 Mu2.0005 In2.003 In1.009 0.18742161 -0.00073704 0.00075981 -0.00000056 VJTIM 2 Mu2.0006 In2.003 In1.009 0.18797428 -0.00018863 0.00019801 -0.00000004 VJTIM 2 Mu2.0007 In2.003 In1.009 0.21221023 0.00007214 -0.00007639 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.009 0.25670308 0.00009641 -0.00011446 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.010 0.06092255 -0.00001092 0.00000727 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.06220727 -0.00001087 0.00000094 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.08685687 0.00000341 -0.00000167 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.010 0.12965698 0.00067191 -0.00051959 -0.00000035 VJTIM 2 Mu2.0005 In2.003 In1.010 0.13095500 -0.00055732 0.00042256 -0.00000024 VJTIM 2 Mu2.0006 In2.003 In1.010 0.13150768 0.00042375 -0.00032967 -0.00000014 VJTIM 2 Mu2.0007 In2.003 In1.010 0.15574363 0.00001174 -0.00000789 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.010 0.20023648 -0.00214544 0.00224663 -0.00000482 VJTIM 2 Mu2.0001 In2.003 In1.011 0.03669213 -0.00008472 0.00001992 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 0.03797685 -0.00014716 0.00003606 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.011 0.06262645 0.00002048 -0.00000774 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.10542656 -0.00024139 0.00015007 -0.00000004 VJTIM 2 Mu2.0005 In2.003 In1.011 0.10672458 -0.00083516 0.00053877 -0.00000045 VJTIM 2 Mu2.0006 In2.003 In1.011 0.10727725 -0.00017251 0.00011920 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.011 0.13151321 0.00006789 -0.00005214 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.011 0.17600606 -0.00011064 0.00010437 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.02829816 -0.00006087 -0.00001088 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.02701344 -0.00000760 0.00000002 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 -0.00236384 0.00000254 0.00000003 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.012 0.04043627 0.00043358 -0.00011887 -0.00000005 VJTIM 2 Mu2.0005 In2.003 In1.012 0.04173429 -0.00058055 0.00014805 -0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.012 0.04228696 -0.00007069 0.00000639 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.012 0.06652291 0.00002039 -0.00000736 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.012 0.11101577 0.00250938 -0.00165609 -0.00000416 VJTIM 2 Mu2.0009 In2.003 In1.012 0.26925587 0.00005723 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0.25392230 0.00002265 -0.00002217 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.013 0.25526341 0.00019644 -0.00017980 -0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.013 0.27359379 -0.00000211 0.00000404 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.06615045 0.00014051 0.00005699 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.06486573 -0.00005687 -0.00002400 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 -0.04021613 0.00000313 0.00000068 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.014 0.00258398 0.00060364 -0.00000952 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.00388200 -0.00097050 0.00002119 -0.00000002 VJTIM 2 Mu2.0006 In2.003 In1.014 0.00443468 -0.00041568 0.00001205 -0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.014 0.02867063 0.00003051 -0.00000469 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.014 0.07316348 0.00172101 -0.00078080 -0.00000134 VJTIM 2 Mu2.0009 In2.003 In1.014 0.23140358 -0.00012291 0.00009745 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.014 0.23166178 0.00002977 -0.00002236 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.014 0.23300289 0.00026384 -0.00023469 -0.00000006 VJTIM 2 Mu2.0012 In2.003 In1.014 0.25133328 0.00000241 -0.00000237 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.014 0.27888489 0.00013512 -0.00014049 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.014 0.28103669 0.00014316 -0.00013792 -0.00000002 VJTIM 2 Mu2.0015 In2.003 In1.014 0.28231857 -0.00051718 0.00052722 -0.00000027 VJTIM 2 Mu2.0016 In2.003 In1.014 0.29993689 0.00003761 -0.00005869 0.00000000 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.08640940 -0.00000988 -0.00000709 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.08512468 -0.00014181 -0.00006041 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.06047507 0.00000762 0.00000255 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.01767496 0.00164206 0.00017384 0.00000029 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.01637695 -0.00118765 -0.00011794 0.00000014 VJTIM 2 Mu2.0006 In2.003 In1.015 -0.01582427 0.00044061 0.00003927 0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.015 0.00841168 0.00000884 -0.00000048 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.015 0.05290453 -0.00085115 0.00028546 -0.00000024 VJTIM 2 Mu2.0009 In2.003 In1.015 0.21114463 0.00021843 -0.00020445 -0.00000004 VJTIM 2 Mu2.0010 In2.003 In1.015 0.21140283 0.00016236 -0.00016044 -0.00000003 VJTIM 2 Mu2.0011 In2.003 In1.015 0.21274394 0.00012863 -0.00011582 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.015 0.23107433 0.00000001 0.00000126 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.25862594 -0.00031912 0.00031270 -0.00000010 VJTIM 2 Mu2.0014 In2.003 In1.015 0.26077774 -0.00046659 0.00045722 -0.00000021 VJTIM 2 Mu2.0015 In2.003 In1.015 0.26205962 -0.00011163 0.00011531 -0.00000001 VJTIM 2 Mu2.0016 In2.003 In1.015 0.27967794 -0.00009173 0.00011930 -0.00000001 VJTIM 2 Mu2.0017 In2.003 In1.015 0.27987109 -0.00032219 0.00037580 -0.00000012 VJTIM 2 Mu2.0018 In2.003 In1.015 0.28192144 0.00021332 -0.00020964 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.10631498 -0.00007869 -0.00004906 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.10503027 -0.00006729 -0.00004880 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.08038066 0.00001449 0.00000627 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.03758055 -0.00130130 -0.00029727 0.00000039 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.03628253 -0.00090017 -0.00018812 0.00000017 VJTIM 2 Mu2.0006 In2.003 In1.016 -0.03572986 -0.00020635 -0.00003472 0.00000001 VJTIM 2 Mu2.0007 In2.003 In1.016 -0.01149391 0.00012588 0.00000846 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.016 0.03299895 -0.00000566 0.00000057 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.19123904 -0.00015910 0.00013930 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.016 0.19149724 -0.00002174 0.00002299 0.00000000 VJTIM 2 Mu2.0011 In2.003 In1.016 0.19283835 0.00013297 -0.00011314 -0.00000002 VJTIM 2 Mu2.0012 In2.003 In1.016 0.21116874 -0.00001184 0.00001233 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.016 0.23872036 0.00019091 -0.00017646 -0.00000003 VJTIM 2 Mu2.0014 In2.003 In1.016 0.24087215 0.00012125 -0.00011778 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.016 0.24215403 -0.00027813 0.00027519 -0.00000008 VJTIM 2 Mu2.0016 In2.003 In1.016 0.25977236 0.00013901 -0.00013304 -0.00000002 VJTIM 2 Mu2.0017 In2.003 In1.016 0.25996550 0.00042989 -0.00043126 -0.00000019 VJTIM 2 Mu2.0018 In2.003 In1.016 0.26201585 0.00020262 -0.00020655 -0.00000004 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.13423070 0.00001185 0.00000577 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.13294599 -0.00010813 -0.00007376 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.10829638 0.00001082 0.00000622 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.06549627 0.00077320 0.00029795 0.00000023 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.06419825 -0.00110215 -0.00041193 0.00000045 VJTIM 2 Mu2.0006 In2.003 In1.017 -0.06364558 0.00006467 0.00002133 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.017 -0.03940963 0.00004316 0.00000982 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 0.00508323 0.00023306 -0.00000734 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.017 0.16332332 -0.00000771 0.00000352 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.16358152 0.00008547 -0.00006824 -0.00000001 VJTIM 2 Mu2.0011 In2.003 In1.017 0.16492263 0.00008440 -0.00007976 -0.00000001 VJTIM 2 Mu2.0012 In2.003 In1.017 0.18325302 -0.00000806 0.00000845 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.017 0.21080464 0.00009893 -0.00010401 -0.00000001 VJTIM 2 Mu2.0014 In2.003 In1.017 0.21295643 -0.00009169 0.00007811 -0.00000001 VJTIM 2 Mu2.0015 In2.003 In1.017 0.21423831 -0.00028362 0.00025750 -0.00000007 VJTIM 2 Mu2.0016 In2.003 In1.017 0.23185664 -0.00003953 0.00002759 0.00000000 VJTIM 2 Mu2.0017 In2.003 In1.017 0.23204978 -0.00014364 0.00012723 -0.00000002 VJTIM 2 Mu2.0018 In2.003 In1.017 0.23410013 0.00021338 -0.00019479 -0.00000004 VJTIM 2 Mu2.0019 In2.003 In1.017 0.27951149 0.00012597 -0.00020723 -0.00000003 VJTIM 2 Mu2.0020 In2.003 In1.017 0.28349182 -0.00018183 0.00019406 -0.00000004 VJTIM 2 Mu2.0001 In2.004 In1.007 0.07826847 -0.00010167 0.00003766 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 0.07955318 -0.00017934 0.00006770 -0.00000001 VJTIM 2 Mu2.0003 In2.004 In1.007 0.10420279 0.00001372 -0.00000828 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.14700290 -0.00014015 0.00006679 -0.00000001 VJTIM 2 Mu2.0005 In2.004 In1.007 0.14830092 -0.00033987 0.00019454 -0.00000007 VJTIM 2 Mu2.0006 In2.004 In1.007 0.14885359 -0.00021719 0.00018961 -0.00000004 VJTIM 2 Mu2.0007 In2.004 In1.007 0.17308954 0.00002727 -0.00002524 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.007 0.21758240 0.00028222 -0.00030610 -0.00000009 VJTIM 2 Mu2.0001 In2.004 In1.008 0.06146566 -0.00000840 0.00000523 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.06275038 -0.00000678 -0.00000280 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.08739998 -0.00000127 0.00000083 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.008 0.13020009 0.00043521 -0.00034274 -0.00000015 VJTIM 2 Mu2.0005 In2.004 In1.008 0.13149811 -0.00012751 0.00007946 -0.00000001 VJTIM 2 Mu2.0006 In2.004 In1.008 0.13205078 0.00085451 -0.00066338 -0.00000057 VJTIM 2 Mu2.0007 In2.004 In1.008 0.15628674 -0.00001299 0.00001106 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.008 0.20077959 -0.00214836 0.00225295 -0.00000484 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.50458321 0.00053045 0.00052639 0.00000028 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.50329849 0.00085850 0.00084263 0.00000072 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.47864889 -0.00009570 -0.00010532 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43584878 0.00122059 0.00118838 0.00000145 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.43455076 0.00247258 0.00249000 0.00000616 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.43399808 0.00047686 0.00056889 0.00000027 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.40976213 -0.00025563 -0.00028394 0.00000007 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.36526928 -0.00039685 -0.00043503 0.00000017 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.20702918 -0.00000488 -0.00000007 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.20677098 -0.00005792 -0.00003810 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.20542987 0.00010267 0.00005520 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.18709948 0.00005394 0.00003633 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.15954787 -0.00005468 -0.00005417 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.15739607 0.00010531 0.00007438 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.15611419 -0.00007255 -0.00002628 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.13849587 0.00002198 0.00001218 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.009 -0.13830272 0.00002833 0.00004398 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 -0.13625237 0.00006727 0.00007127 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.009 -0.09084102 0.00004160 0.00002681 0.00000000 VJTIM 2 Mu2.0020 In2.004 In1.009 -0.08686069 -0.00008798 -0.00004577 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.009 0.09073376 -0.00000800 0.00000427 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.009 0.13818060 -0.00019403 0.00013535 -0.00000003 VJTIM 2 Mu2.0023 In2.004 In1.009 0.14008916 -0.00017492 0.00012383 -0.00000002 VJTIM 2 Mu2.0024 In2.004 In1.009 0.18753485 -0.00003965 0.00003752 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.56104981 -0.00045642 -0.00046710 0.00000021 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.55976509 0.00029003 0.00028378 0.00000008 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.53511549 0.00000022 0.00000198 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.49231538 -0.00284716 -0.00322994 0.00000920 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.49101736 0.00166889 0.00183836 0.00000307 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.49046469 -0.00333523 -0.00375793 0.00001253 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.46622873 0.00000944 0.00001736 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.42173588 0.00930401 0.01050225 0.00009771 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.26349578 0.00009967 0.00008280 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.26323758 0.00007573 0.00006032 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.26189647 0.00005147 0.00004249 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.24356609 -0.00000557 -0.00000554 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.21601447 -0.00001136 -0.00004511 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.21386267 -0.00004692 -0.00007637 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.21258080 0.00008589 0.00007003 0.00000001 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.19496247 0.00007195 0.00006946 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.010 -0.19476933 0.00029114 0.00025379 0.00000007 VJTIM 2 Mu2.0018 In2.004 In1.010 -0.19271897 -0.00029126 -0.00025334 0.00000007 VJTIM 2 Mu2.0019 In2.004 In1.010 -0.14730762 0.00068723 0.00062003 0.00000043 VJTIM 2 Mu2.0020 In2.004 In1.010 -0.14332729 0.00067450 0.00059513 0.00000040 VJTIM 2 Mu2.0021 In2.004 In1.010 0.03426716 0.00016463 -0.00003854 -0.00000001 VJTIM 2 Mu2.0022 In2.004 In1.010 0.08171400 0.00058341 -0.00025918 -0.00000015 VJTIM 2 Mu2.0023 In2.004 In1.010 0.08362256 -0.00056056 0.00025185 -0.00000014 VJTIM 2 Mu2.0024 In2.004 In1.010 0.13106825 0.00266338 -0.00193290 -0.00000515 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.58528023 0.00046742 0.00046982 0.00000022 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.58399552 0.00083673 0.00083643 0.00000070 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.55934591 -0.00009003 -0.00009542 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.51654580 0.00114119 0.00120814 0.00000138 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.51524778 0.00309797 0.00333838 0.00001034 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.51469511 0.00033652 0.00039871 0.00000013 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.49045916 -0.00029932 -0.00033389 0.00000010 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.44596631 0.00045114 0.00049338 0.00000022 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.28772621 -0.00002142 0.00000904 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.28746801 -0.00005928 -0.00007727 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.28612690 0.00016186 0.00012695 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.26779651 0.00004925 0.00004921 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.24024489 -0.00007669 -0.00010655 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.23809310 0.00010488 0.00010790 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.23681122 0.00000515 0.00004458 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.21919289 -0.00011263 -0.00011054 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.011 -0.21899975 -0.00021613 -0.00020900 0.00000005 VJTIM 2 Mu2.0018 In2.004 In1.011 -0.21694940 -0.00025689 -0.00024606 0.00000006 VJTIM 2 Mu2.0019 In2.004 In1.011 -0.17153804 -0.00070893 -0.00061183 0.00000043 VJTIM 2 Mu2.0020 In2.004 In1.011 -0.16755771 0.00066719 0.00058193 0.00000039 VJTIM 2 Mu2.0021 In2.004 In1.011 0.01003673 -0.00000730 0.00000037 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.011 0.05748357 0.00023402 -0.00007071 -0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.011 0.05939213 0.00025743 -0.00008016 -0.00000002 VJTIM 2 Mu2.0024 In2.004 In1.011 0.10683782 -0.00001985 0.00000621 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.65027052 -0.00017363 -0.00018646 0.00000003 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.64898581 0.00053493 0.00053094 0.00000028 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.62433620 -0.00003366 -0.00003431 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.58153609 -0.00165171 -0.00181627 0.00000300 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.58023807 0.00188757 0.00200675 0.00000379 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.57968540 0.00263910 0.00261990 0.00000691 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.55544945 -0.00006668 -0.00006653 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.51095660 -0.01062261 -0.01130826 0.00012012 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.35271650 -0.00002036 -0.00004497 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.35245830 -0.00001192 -0.00002370 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.35111719 0.00011585 0.00009261 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.33278680 0.00002051 0.00002186 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.30523518 0.00009268 0.00011477 0.00000001 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.30308339 0.00007158 0.00011521 0.00000001 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.30180151 0.00020478 0.00020255 0.00000004 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.28418318 0.00002688 0.00001063 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.28399004 0.00006905 0.00003246 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.28193969 0.00001440 -0.00004853 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.23652834 -0.00014499 -0.00010927 0.00000002 VJTIM 2 Mu2.0020 In2.004 In1.012 -0.23254800 0.00027003 0.00004146 0.00000001 VJTIM 2 Mu2.0021 In2.004 In1.012 -0.05495356 0.00001521 0.00001088 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.012 -0.00750672 0.00026691 0.00001076 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.012 -0.00559816 -0.00094559 -0.00003076 0.00000003 VJTIM 2 Mu2.0024 In2.004 In1.012 0.04184753 0.00034131 -0.00008067 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.66586229 0.00047083 0.00047575 0.00000022 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.66457757 0.00061991 0.00064130 0.00000040 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.63992797 -0.00007373 -0.00007677 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.59712786 0.00205320 0.00215683 0.00000443 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.59582984 0.00344977 0.00348930 0.00001204 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.59527717 0.00017398 0.00010801 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.57104122 -0.00037325 -0.00038468 0.00000014 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.52654836 0.00076433 0.00081015 0.00000062 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.36830826 -0.00001656 0.00002106 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.36805007 -0.00006778 -0.00009965 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.36670895 0.00013669 0.00013830 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.34837857 0.00005177 0.00006106 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.32082695 -0.00017239 -0.00017723 0.00000003 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.31867516 0.00001223 0.00000981 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.31739328 0.00023909 0.00022276 0.00000005 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.29977495 -0.00010345 -0.00012269 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.29958181 -0.00020683 -0.00027543 0.00000006 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.29753146 -0.00020973 -0.00028610 0.00000006 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.25212010 -0.00094266 -0.00098645 0.00000093 VJTIM 2 Mu2.0020 In2.004 In1.013 -0.24813977 0.00087485 0.00094803 0.00000083 VJTIM 2 Mu2.0021 In2.004 In1.013 -0.07054533 -0.00002236 -0.00000997 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.013 -0.02309848 0.00035243 0.00004503 0.00000002 VJTIM 2 Mu2.0023 In2.004 In1.013 -0.02118992 0.00057563 0.00006867 0.00000004 VJTIM 2 Mu2.0024 In2.004 In1.013 0.02625576 0.00019229 -0.00003117 -0.00000001 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.68812281 -0.00095017 -0.00088908 0.00000084 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.68683809 0.00078621 0.00073571 0.00000058 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.66218849 -0.00001344 -0.00001266 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.61938838 -0.00264974 -0.00263759 0.00000699 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.61809036 0.00403673 0.00398710 0.00001609 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.61753769 0.00298712 0.00311759 0.00000931 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.59330173 -0.00017289 -0.00017003 0.00000003 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.54880888 -0.00745466 -0.00800576 0.00005968 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.39056878 0.00001625 0.00003305 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.39031058 -0.00001600 -0.00000646 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.38896947 0.00019931 0.00016539 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.37063909 0.00003468 0.00003265 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.34308747 0.00006887 -0.00003336 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.34093567 -0.00029997 -0.00034478 0.00000010 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.33965380 0.00035508 0.00041895 0.00000015 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.32203547 0.00005794 0.00007723 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.32184233 0.00020637 0.00025532 0.00000005 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.31979197 -0.00011507 -0.00019540 0.00000002 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.27438062 -0.00069378 -0.00049821 0.00000035 VJTIM 2 Mu2.0020 In2.004 In1.014 -0.27040029 0.00064026 0.00055727 0.00000036 VJTIM 2 Mu2.0021 In2.004 In1.014 -0.09280584 0.00044685 0.00021676 0.00000010 VJTIM 2 Mu2.0022 In2.004 In1.014 -0.04535900 0.00094879 0.00023589 0.00000022 VJTIM 2 Mu2.0023 In2.004 In1.014 -0.04345044 0.00114893 0.00027379 0.00000031 VJTIM 2 Mu2.0024 In2.004 In1.014 0.00399525 0.00230998 -0.00005579 -0.00000013 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.70838176 -0.00089177 -0.00080706 0.00000072 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.70709704 0.00156318 0.00140588 0.00000220 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.68244744 -0.00007890 -0.00007442 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.63964733 -0.00620578 -0.00613080 0.00003805 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.63834931 0.00480374 0.00482350 0.00002317 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.63779664 -0.00208521 -0.00204711 0.00000427 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.61356068 -0.00006772 -0.00006955 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.56906783 0.00376457 0.00391621 0.00001474 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.41082773 0.00006672 -0.00006484 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.41056953 0.00003886 -0.00001030 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.40922842 0.00028344 0.00024759 0.00000007 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.39089803 0.00003958 0.00004669 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.36334642 0.00051574 0.00063257 0.00000033 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.36119462 0.00072593 0.00075785 0.00000055 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.35991274 0.00032054 0.00025985 0.00000008 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.34229442 0.00020841 0.00011627 0.00000002 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.34210127 0.00065951 0.00041759 0.00000028 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.34005092 -0.00054053 -0.00056525 0.00000031 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.29463957 -0.00058660 -0.00089268 0.00000052 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.29065924 -0.00009123 0.00005382 0.00000000 VJTIM 2 Mu2.0021 In2.004 In1.015 -0.11306479 -0.00021434 -0.00008342 0.00000002 VJTIM 2 Mu2.0022 In2.004 In1.015 -0.06561795 0.00004044 0.00001525 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.015 -0.06370939 -0.00351304 -0.00123457 0.00000434 VJTIM 2 Mu2.0024 In2.004 In1.015 -0.01626370 -0.00194384 -0.00018790 0.00000037 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.72828735 0.00121490 0.00113992 0.00000138 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.72700263 0.00078978 0.00079640 0.00000063 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.70235302 -0.00012335 -0.00011986 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.65955291 0.00524340 0.00519966 0.00002726 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.65825489 0.00413293 0.00405785 0.00001677 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.65770222 0.00089828 0.00082577 0.00000074 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.63346627 -0.00058682 -0.00058075 0.00000034 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.58897342 0.00000753 0.00001291 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.43073332 -0.00008587 -0.00001178 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.43047512 -0.00012653 -0.00013510 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.42913401 0.00019969 0.00017879 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.41080362 0.00008537 0.00009430 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.38325201 -0.00032104 -0.00030139 0.00000010 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.38110021 -0.00008937 0.00001259 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.37981833 -0.00001137 -0.00012359 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.36220001 -0.00030374 -0.00033052 0.00000010 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.36200686 -0.00075182 -0.00076353 0.00000057 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.35995651 -0.00026409 -0.00033844 0.00000009 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.31454516 -0.00108406 -0.00144635 0.00000157 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.31056482 0.00139276 0.00160201 0.00000223 VJTIM 2 Mu2.0021 In2.004 In1.016 -0.13297038 0.00004495 0.00001708 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.016 -0.08552354 0.00008899 0.00003969 0.00000000 VJTIM 2 Mu2.0023 In2.004 In1.016 -0.08361498 0.00125828 0.00053912 0.00000068 VJTIM 2 Mu2.0024 In2.004 In1.016 -0.03616929 -0.00144938 -0.00029319 0.00000042 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.75620306 -0.00046986 -0.00041541 0.00000020 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.75491835 0.00127246 0.00112871 0.00000144 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.73026874 -0.00007814 -0.00006948 0.00000001 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.68746863 -0.00306150 -0.00295962 0.00000906 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.68617061 0.00467838 0.00450824 0.00002109 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.68561794 0.00012388 0.00013484 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.66138199 -0.00021098 -0.00020259 0.00000004 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.61688914 -0.00102827 -0.00106177 0.00000109 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.45864904 0.00004958 0.00005368 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.45839084 -0.00004665 -0.00006657 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.45704973 0.00032054 0.00024683 0.00000008 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.43871934 0.00004950 0.00005278 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.41116773 0.00015318 0.00000930 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.40901593 0.00014016 0.00012282 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.40773405 0.00036501 0.00032091 0.00000012 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.39011573 0.00006186 0.00007400 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.38992258 0.00031889 0.00033277 0.00000011 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.38787223 -0.00047376 -0.00048304 0.00000023 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.34246088 -0.00080282 -0.00045909 0.00000037 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.33848054 0.00027198 0.00032686 0.00000009 VJTIM 2 Mu2.0021 In2.004 In1.017 -0.16088610 -0.00001733 -0.00000251 0.00000000 VJTIM 2 Mu2.0022 In2.004 In1.017 -0.11343926 0.00078716 0.00040516 0.00000032 VJTIM 2 Mu2.0023 In2.004 In1.017 -0.11153070 -0.00017620 -0.00008124 0.00000001 VJTIM 2 Mu2.0024 In2.004 In1.017 -0.06408501 0.00349955 0.00123492 0.00000432 VJTIM 2 Mu2.0001 In2.005 In1.007 0.00181897 0.00007781 -0.00000083 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.00310369 0.00015069 -0.00000274 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.02775329 -0.00001314 0.00000225 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.007 0.07055340 -0.00024078 0.00007935 -0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.007 0.07185142 -0.00013604 -0.00001610 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.007 0.07240409 0.00020137 -0.00010648 -0.00000002 VJTIM 2 Mu2.0007 In2.005 In1.007 0.09664004 0.00002335 -0.00000900 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.14113290 0.00030983 -0.00024591 -0.00000008 VJTIM 2 Mu2.0009 In2.005 In1.007 0.29937300 0.00004287 -0.00004109 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.007 0.29963119 0.00001900 -0.00001590 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.01498384 0.00005182 0.00000531 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.01369912 -0.00002774 -0.00000233 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.01095048 -0.00000071 0.00000007 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.05375059 -0.00005073 0.00002263 0.00000000 VJTIM 2 Mu2.0005 In2.005 In1.008 0.05504861 -0.00015619 0.00002824 0.00000000 VJTIM 2 Mu2.0006 In2.005 In1.008 0.05560128 -0.00052264 0.00019035 -0.00000010 VJTIM 2 Mu2.0007 In2.005 In1.008 0.07983724 0.00001469 -0.00000532 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.008 0.12433009 -0.00236329 0.00171980 -0.00000406 VJTIM 2 Mu2.0009 In2.005 In1.008 0.28257019 -0.00007067 0.00007530 -0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.008 0.28282839 -0.00008491 0.00008775 -0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.008 0.28416950 0.00000718 -0.00000876 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.58103271 -0.00024067 -0.00023643 0.00000006 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.57974799 -0.00037167 -0.00035865 0.00000013 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.55509838 0.00004483 0.00004738 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.51229827 0.00176366 0.00173439 0.00000306 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.51100025 0.00225968 0.00199107 0.00000450 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.51044758 -0.00037016 -0.00046417 0.00000017 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.48621163 -0.00027281 -0.00028089 0.00000008 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.44171878 -0.00042078 -0.00044548 0.00000019 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.28347868 -0.00001516 -0.00001648 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.28322048 0.00002709 0.00002005 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.28187937 -0.00001397 0.00000039 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.26354898 0.00002161 0.00002266 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.23599737 0.00007276 0.00010758 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.23384557 -0.00007713 -0.00010742 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.23256369 0.00000779 0.00000566 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.21494537 -0.00007114 -0.00006783 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.009 -0.21475222 -0.00018282 -0.00018314 0.00000003 VJTIM 2 Mu2.0018 In2.005 In1.009 -0.21270187 -0.00020124 -0.00019966 0.00000004 VJTIM 2 Mu2.0019 In2.005 In1.009 -0.16729052 0.00011661 0.00011385 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.009 -0.16331018 -0.00013904 -0.00011625 0.00000002 VJTIM 2 Mu2.0021 In2.005 In1.009 0.01428426 0.00000174 -0.00000031 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.009 0.06173110 0.00020022 -0.00006617 -0.00000001 VJTIM 2 Mu2.0023 In2.005 In1.009 0.06363966 0.00016745 -0.00005555 -0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.009 0.11108535 0.00000720 -0.00000537 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.63749931 0.00035924 0.00037151 0.00000013 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.63621459 0.00002018 0.00001054 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.61156499 -0.00002119 -0.00002333 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.56876488 -0.00191849 -0.00192224 0.00000369 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.56746686 0.00141487 0.00138526 0.00000196 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.56691418 0.00186223 0.00206729 0.00000385 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.54267823 -0.00001289 -0.00000918 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.49818538 0.01003592 0.01074909 0.00010788 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.33994528 -0.00003811 -0.00002540 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.33968708 -0.00000189 0.00002654 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.33834597 0.00004778 0.00004350 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.32001558 0.00001823 0.00001612 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.29246397 -0.00010548 -0.00013669 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.29031217 -0.00011389 -0.00012242 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.28903029 0.00003464 0.00000430 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.010 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Mu2.0005 In2.005 In1.011 -0.59169728 0.00188560 0.00175098 0.00000330 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.59114461 0.00012931 0.00008457 0.00000001 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.56690866 -0.00020415 -0.00020406 0.00000004 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.52241580 0.00048814 0.00050327 0.00000025 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.36417571 -0.00003985 -0.00008029 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.36391751 0.00007315 0.00010008 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.36257639 -0.00005307 -0.00001547 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.34424601 0.00001900 0.00002166 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.31669439 0.00007786 0.00010996 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.31454260 -0.00007335 -0.00010023 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.31326072 -0.00001394 -0.00002639 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.29564239 0.00003758 0.00004073 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.29544925 0.00010969 0.00011730 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.29339890 0.00009528 0.00009854 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.24798754 0.00006958 0.00009258 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.011 -0.24400721 -0.00009749 -0.00011601 0.00000001 VJTIM 2 Mu2.0021 In2.005 In1.011 -0.06641277 -0.00000032 -0.00000037 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.011 -0.01896592 0.00013523 0.00001332 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.011 -0.01705736 0.00012074 0.00001085 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.011 0.03038832 0.00000600 -0.00000107 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.72672002 -0.00004650 0.00007534 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.72543530 -0.00000108 -0.00006645 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.70078570 0.00000283 0.00000216 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.65798559 -0.00101992 -0.00092284 0.00000094 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.65668757 0.00095557 0.00090722 0.00000087 VJTIM 2 Mu2.0006 In2.005 In1.012 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In2.005 In1.013 -0.32458927 0.00001758 0.00000684 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.013 -0.14699482 -0.00000838 -0.00000893 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.013 -0.09954798 0.00001504 0.00000375 0.00000000 VJTIM 2 Mu2.0023 In2.005 In1.013 -0.09763942 0.00000552 0.00000186 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.013 -0.05019373 0.00000393 0.00000095 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.76457231 0.00117825 0.00099334 0.00000117 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.76328759 -0.00033272 -0.00024666 0.00000008 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.73863799 -0.00003567 -0.00003487 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.69583788 -0.00347861 -0.00336880 0.00001172 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.69453986 0.00174606 0.00172010 0.00000300 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.69398719 -0.00188533 -0.00196423 0.00000370 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.66975123 0.00003207 0.00003442 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.62525838 -0.00804265 -0.00804641 0.00006471 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.46701828 0.00004738 0.00007307 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.46676008 0.00001069 0.00004926 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.46541897 0.00013684 0.00016595 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.44708858 0.00001725 0.00001302 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.41953697 -0.00023613 -0.00026254 0.00000006 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.41738517 -0.00014104 -0.00016236 0.00000002 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.41610329 0.00003092 0.00000124 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.39848497 0.00011397 0.00014460 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.39829182 0.00030705 0.00040128 0.00000012 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.39624147 -0.00011592 -0.00006692 0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.35083012 -0.00019954 0.00013401 -0.00000003 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.34684979 -0.00024268 -0.00024959 0.00000006 VJTIM 2 Mu2.0021 In2.005 In1.014 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Mu2.0010 In2.005 In1.015 -0.48701903 0.00022493 0.00026695 0.00000006 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.48567792 -0.00002778 0.00003003 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.46734753 0.00000061 0.00000857 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.43979592 0.00002162 0.00001307 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.43764412 0.00000291 0.00001312 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.43636224 -0.00005397 -0.00002589 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.41874392 0.00002316 -0.00009077 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.41855077 0.00008203 -0.00026193 -0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.41650042 0.00001664 0.00000404 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.37108907 0.00035154 0.00005481 0.00000002 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.36710873 0.00004678 0.00002989 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.015 -0.18951429 0.00055561 0.00048240 0.00000027 VJTIM 2 Mu2.0022 In2.005 In1.015 -0.14206745 0.00064685 0.00046089 0.00000030 VJTIM 2 Mu2.0023 In2.005 In1.015 -0.14015889 0.00022659 0.00015804 0.00000004 VJTIM 2 Mu2.0024 In2.005 In1.015 -0.09271320 0.00020737 0.00010134 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.80473684 -0.00053249 -0.00047953 0.00000026 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.80345213 -0.00013483 -0.00015243 0.00000002 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.77880252 0.00004009 0.00004240 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.73600241 0.00388420 0.00353325 0.00001372 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.73470439 0.00289014 0.00277074 0.00000801 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.73415172 0.00033956 0.00040743 0.00000014 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.70991577 -0.00042625 -0.00039924 0.00000017 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.66542292 -0.00004322 -0.00002988 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.50718282 -0.00010897 -0.00016268 0.00000002 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.50692462 0.00003551 0.00001399 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.50558351 -0.00007741 -0.00000048 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.48725312 0.00005027 0.00006083 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.45970150 0.00004158 0.00005491 0.00000000 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.45754971 -0.00010882 -0.00016618 0.00000002 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.45626783 0.00002859 0.00001118 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.43864950 0.00012729 0.00015568 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.43845636 0.00034441 0.00043395 0.00000015 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.43640601 0.00026267 0.00029783 0.00000008 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.39099465 0.00039578 0.00027521 0.00000011 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.38701432 -0.00013933 -0.00017965 0.00000003 VJTIM 2 Mu2.0021 In2.005 In1.016 -0.20941988 -0.00009126 -0.00008324 0.00000001 VJTIM 2 Mu2.0022 In2.005 In1.016 -0.16197304 0.00036952 0.00028309 0.00000010 VJTIM 2 Mu2.0023 In2.005 In1.016 -0.16006448 0.00010215 0.00007654 0.00000001 VJTIM 2 Mu2.0024 In2.005 In1.016 -0.11261879 0.00008305 0.00004645 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.83265256 0.00054410 0.00046837 0.00000025 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.83136785 -0.00037010 -0.00030184 0.00000011 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.80671824 0.00000648 0.00000359 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.76391813 -0.00239492 -0.00217490 0.00000521 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.76262011 0.00332234 0.00302863 0.00001006 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.76206744 -0.00019948 -0.00018802 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.73783149 -0.00013751 -0.00012284 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.69333864 -0.00097390 -0.00094494 0.00000092 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.53509854 -0.00000595 -0.00001361 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.53484034 0.00019684 0.00021296 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.53349923 -0.00001644 0.00005950 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.51516884 0.00001945 0.00002197 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.48761722 0.00014033 0.00023108 0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.48546543 -0.00002226 -0.00002373 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.48418355 -0.00004226 -0.00002932 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.46656522 -0.00005129 -0.00003342 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.46637208 -0.00016178 -0.00010588 0.00000002 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.46432173 0.00012020 0.00013630 0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.41891037 -0.00066220 -0.00017118 0.00000011 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.41493004 -0.00001982 -0.00002533 0.00000000 VJTIM 2 Mu2.0021 In2.005 In1.017 -0.23733560 -0.00005850 -0.00006032 0.00000000 VJTIM 2 Mu2.0022 In2.005 In1.017 -0.18988876 -0.00056766 -0.00049716 0.00000028 VJTIM 2 Mu2.0023 In2.005 In1.017 -0.18798020 0.00005712 0.00004724 0.00000000 VJTIM 2 Mu2.0024 In2.005 In1.017 -0.14053451 -0.00022305 -0.00015126 0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.04902789 -0.00005644 -0.00000785 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.04774317 -0.00005200 0.00000214 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 -0.02309357 -0.00000146 -0.00000040 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 0.01970654 0.00042681 -0.00004285 -0.00000002 VJTIM 2 Mu2.0005 In2.006 In1.007 0.02100456 0.00098370 -0.00011165 -0.00000011 VJTIM 2 Mu2.0006 In2.006 In1.007 0.02155723 -0.00001260 -0.00000169 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.007 0.04579318 -0.00007476 0.00001973 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.007 0.09028604 -0.00023609 0.00012770 -0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.007 0.24852613 0.00009071 -0.00005906 -0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.007 0.24878433 0.00000133 -0.00000148 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.25012545 -0.00022760 0.00015874 -0.00000004 VJTIM 2 Mu2.0012 In2.006 In1.007 0.26845583 0.00000266 -0.00000353 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.007 0.29600745 0.00002125 -0.00003416 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.007 0.29815924 -0.00033287 0.00035311 -0.00000012 VJTIM 2 Mu2.0015 In2.006 In1.007 0.29944112 0.00063177 -0.00064386 -0.00000041 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.06583070 0.00013015 0.00005505 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.06454598 -0.00008164 -0.00002674 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 -0.03989638 -0.00000634 -0.00000168 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 0.00290373 -0.00003028 0.00000180 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.008 0.00420175 0.00075427 -0.00001769 -0.00000001 VJTIM 2 Mu2.0006 In2.006 In1.008 0.00475442 0.00122331 -0.00003465 -0.00000004 VJTIM 2 Mu2.0007 In2.006 In1.008 0.02899038 -0.00003927 0.00000601 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.008 0.07348323 0.00170365 -0.00077659 -0.00000132 VJTIM 2 Mu2.0009 In2.006 In1.008 0.23172333 0.00016496 -0.00014149 -0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.008 0.23198153 0.00001324 -0.00002203 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.008 0.23332264 -0.00024926 0.00020319 -0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.008 0.25165302 -0.00000253 0.00000129 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.008 0.27920464 -0.00015240 0.00016166 -0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.008 0.28135644 -0.00015517 0.00014558 -0.00000002 VJTIM 2 Mu2.0015 In2.006 In1.008 0.28263831 0.00050593 -0.00049440 -0.00000025 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.63187957 0.00052063 0.00045818 0.00000024 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.63059485 0.00073456 0.00062143 0.00000046 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.60594524 -0.00009022 -0.00009068 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.56314513 -0.00185316 -0.00183571 0.00000340 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.56184711 -0.00393865 -0.00395712 0.00001559 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.56129444 -0.00024383 -0.00028965 0.00000007 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.53705849 0.00037699 0.00040700 0.00000015 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.49256564 0.00035369 0.00037793 0.00000013 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.33432554 0.00014135 0.00011516 0.00000002 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.33406734 -0.00011386 -0.00005988 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.33272623 -0.00008148 -0.00013467 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.31439584 -0.00003738 -0.00004133 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.28684423 -0.00009798 -0.00010135 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.28469243 0.00026207 0.00033175 0.00000009 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.28341055 -0.00031763 -0.00044388 0.00000014 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.26579223 0.00018620 0.00018580 0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.26559908 0.00048666 0.00055448 0.00000027 VJTIM 2 Mu2.0018 In2.006 In1.009 -0.26354873 0.00050839 0.00057575 0.00000029 VJTIM 2 Mu2.0019 In2.006 In1.009 -0.21813738 0.00143370 0.00147903 0.00000212 VJTIM 2 Mu2.0020 In2.006 In1.009 -0.21415704 -0.00143059 -0.00147455 0.00000211 VJTIM 2 Mu2.0021 In2.006 In1.009 -0.03656260 -0.00000945 -0.00000179 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.009 0.01088424 -0.00061280 0.00003613 -0.00000002 VJTIM 2 Mu2.0023 In2.006 In1.009 0.01279280 -0.00064058 0.00004402 -0.00000003 VJTIM 2 Mu2.0024 In2.006 In1.009 0.06023849 0.00003012 -0.00000490 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.68834617 -0.00129061 -0.00120806 0.00000156 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.68706145 0.00045948 0.00042649 0.00000020 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.66241185 0.00002867 0.00003118 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.61961174 0.00135639 0.00150260 0.00000204 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.61831372 -0.00331159 -0.00330995 0.00001096 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.61776105 -0.00511450 -0.00509132 0.00002604 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.59352509 0.00017835 0.00017728 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.54903224 -0.00736287 -0.00790690 0.00005822 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.39079214 0.00011585 0.00010312 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.39053394 0.00011785 0.00010596 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.38919283 -0.00019639 -0.00016628 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.37086244 -0.00004201 -0.00004378 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.34331083 -0.00004107 -0.00005137 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.34115903 0.00023272 0.00018847 0.00000004 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.33987715 -0.00015953 -0.00026215 0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.32225883 0.00003835 0.00006738 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.32206568 0.00021675 0.00028901 0.00000006 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.32001533 -0.00031278 -0.00034295 0.00000011 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.27460398 0.00062440 0.00055227 0.00000034 VJTIM 2 Mu2.0020 In2.006 In1.010 -0.27062365 -0.00076508 -0.00059636 0.00000046 VJTIM 2 Mu2.0021 In2.006 In1.010 -0.09302920 0.00044601 0.00022287 0.00000010 VJTIM 2 Mu2.0022 In2.006 In1.010 -0.04558236 -0.00065908 -0.00016167 0.00000011 VJTIM 2 Mu2.0023 In2.006 In1.010 -0.04367380 -0.00091953 -0.00021860 0.00000020 VJTIM 2 Mu2.0024 In2.006 In1.010 0.00377189 0.00216015 -0.00004884 -0.00000011 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.71257659 0.00037790 0.00034451 0.00000013 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.71129187 0.00064953 0.00058832 0.00000038 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.68664227 -0.00007657 -0.00007666 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.64384216 -0.00088682 -0.00087197 0.00000077 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.64254414 -0.00229795 -0.00235919 0.00000542 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.64199147 -0.00051121 -0.00056410 0.00000029 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.61775552 0.00021959 0.00023484 0.00000005 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.57326266 -0.00036785 -0.00038028 0.00000014 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41502257 0.00006474 0.00009524 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.41476437 -0.00014273 -0.00016285 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.41342326 0.00014674 0.00012385 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.39509287 -0.00000666 -0.00000836 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.36754125 -0.00010183 -0.00012353 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.36538946 0.00022284 0.00029087 0.00000006 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.36410758 -0.00019479 -0.00027713 0.00000005 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.34648925 0.00002553 0.00001894 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.34629611 0.00014965 0.00016788 0.00000003 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.34424576 0.00015091 0.00016527 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.29883440 0.00053763 0.00061310 0.00000033 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.29485407 -0.00052949 -0.00059342 0.00000031 VJTIM 2 Mu2.0021 In2.006 In1.011 -0.11725963 -0.00000797 -0.00000324 0.00000000 VJTIM 2 Mu2.0022 In2.006 In1.011 -0.06981278 -0.00018232 -0.00006701 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.011 -0.06790422 -0.00017783 -0.00006136 0.00000001 VJTIM 2 Mu2.0024 In2.006 In1.011 -0.02045854 0.00002812 0.00000320 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.77756688 -0.00101725 -0.00082726 0.00000084 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.77628217 0.00115379 0.00099304 0.00000115 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.75163256 -0.00004018 -0.00003820 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.70883245 0.00178343 0.00183034 0.00000326 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.70753443 -0.00154139 -0.00151411 0.00000233 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.70698176 0.00471871 0.00452130 0.00002133 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.68274581 0.00002627 0.00002063 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.63825295 0.00843456 0.00836352 0.00007054 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.48001286 -0.00009325 -0.00015112 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.47975466 -0.00015976 -0.00019712 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.47841355 0.00010821 0.00010480 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.46008316 0.00000905 0.00000781 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.43253154 0.00011745 0.00014501 0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.43037975 0.00019996 0.00023193 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.42909787 0.00025864 0.00024792 0.00000006 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.41147954 -0.00004194 -0.00002857 0.00000000 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.41128640 -0.00017072 -0.00012573 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.40923605 0.00032109 0.00039312 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.36382469 0.00021166 0.00021018 0.00000004 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.35984436 0.00017681 -0.00014919 -0.00000003 VJTIM 2 Mu2.0021 In2.006 In1.012 -0.18224992 0.00064606 0.00050143 0.00000032 VJTIM 2 Mu2.0022 In2.006 In1.012 -0.13480307 0.00008194 0.00006173 0.00000001 VJTIM 2 Mu2.0023 In2.006 In1.012 -0.13289452 -0.00090813 -0.00062759 0.00000057 VJTIM 2 Mu2.0024 In2.006 In1.012 -0.08544883 0.00033236 0.00015419 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.79315865 0.00085867 0.00071876 0.00000062 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.79187393 0.00101681 0.00086804 0.00000088 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.76722433 -0.00013781 -0.00011986 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.72442422 -0.00091281 -0.00091158 0.00000083 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.72312620 -0.00120579 -0.00107481 0.00000130 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.72257353 -0.00066214 -0.00053895 0.00000036 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.69833757 0.00016149 0.00014847 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.65384472 -0.00063237 -0.00061848 0.00000039 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.49560462 0.00018034 0.00016403 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.49534643 -0.00014839 -0.00016293 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.49400531 -0.00001728 0.00006904 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.47567493 0.00000023 0.00000408 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.44812331 -0.00019522 -0.00020662 0.00000004 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.44597151 0.00000128 0.00002678 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.44468964 0.00019976 0.00015054 0.00000003 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.42707131 -0.00010790 -0.00012219 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.42687817 -0.00027857 -0.00031794 0.00000009 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.42482782 -0.00033785 -0.00039047 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.37941646 -0.00041101 -0.00052900 0.00000022 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.37543613 0.00044177 0.00057285 0.00000025 VJTIM 2 Mu2.0021 In2.006 In1.013 -0.19784168 -0.00016017 -0.00012683 0.00000002 VJTIM 2 Mu2.0022 In2.006 In1.013 -0.15039484 0.00003905 0.00002756 0.00000000 VJTIM 2 Mu2.0023 In2.006 In1.013 -0.14848628 0.00032541 0.00025212 0.00000008 VJTIM 2 Mu2.0024 In2.006 In1.013 -0.10104059 0.00014182 0.00008124 0.00000001 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.81541917 -0.00178280 -0.00147457 0.00000263 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.81413445 0.00092799 0.00078379 0.00000073 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.78948485 0.00001619 0.00001496 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.74668474 0.00324846 0.00292429 0.00000950 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.74538672 -0.00187608 -0.00168667 0.00000316 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.74483405 0.00436631 0.00395524 0.00001727 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.72059809 -0.00000844 -0.00001136 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.67610524 0.00590662 0.00581583 0.00003435 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.51786514 0.00009049 0.00011460 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.51760694 0.00011559 0.00012573 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.51626583 -0.00006232 -0.00004460 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.49793544 -0.00000593 -0.00000743 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.47038383 0.00011146 0.00000580 0.00000000 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.46823203 0.00003710 -0.00003608 0.00000000 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.46695015 0.00011316 0.00007066 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.44933183 -0.00021578 -0.00026919 0.00000006 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.44913868 -0.00065798 -0.00084610 0.00000056 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.44708833 0.00072139 0.00089639 0.00000065 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.40167698 -0.00057320 -0.00098978 0.00000057 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.39769665 -0.00056274 -0.00095332 0.00000054 VJTIM 2 Mu2.0021 In2.006 In1.014 -0.22010220 0.00037216 0.00031619 0.00000012 VJTIM 2 Mu2.0022 In2.006 In1.014 -0.17265536 -0.00018352 -0.00012207 0.00000002 VJTIM 2 Mu2.0023 In2.006 In1.014 -0.17074680 0.00048122 0.00036277 0.00000017 VJTIM 2 Mu2.0024 In2.006 In1.014 -0.12330111 0.00189708 0.00126378 0.00000240 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.83567812 -0.00189873 -0.00160340 0.00000304 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.83439340 0.00263748 0.00206844 0.00000546 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.80974380 -0.00010393 -0.00008091 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.76694369 0.00569766 0.00510632 0.00002909 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.76564567 -0.00393355 -0.00357888 0.00001408 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.76509299 -0.00038912 -0.00039412 0.00000015 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.74085704 0.00001724 0.00001722 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.69636419 -0.00296295 -0.00285911 0.00000847 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.53812409 -0.00037912 -0.00047874 0.00000018 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.53786589 -0.00069337 -0.00070165 0.00000049 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.53652478 0.00033333 0.00034625 0.00000012 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.51819439 0.00003607 0.00003936 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.49064278 0.00063199 0.00077355 0.00000049 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.48849098 0.00087926 0.00087657 0.00000077 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.48720910 0.00060045 0.00052584 0.00000032 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.46959078 -0.00025561 -0.00020107 0.00000005 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.46939763 -0.00080960 -0.00060266 0.00000049 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.46734728 0.00024074 0.00024868 0.00000006 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.42193593 0.00040895 0.00069164 0.00000028 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.41795560 0.00043379 0.00064516 0.00000028 VJTIM 2 Mu2.0021 In2.006 In1.015 -0.24036115 0.00177363 0.00159709 0.00000283 VJTIM 2 Mu2.0022 In2.006 In1.015 -0.19291431 0.00081782 0.00072598 0.00000059 VJTIM 2 Mu2.0023 In2.006 In1.015 -0.19100575 -0.00293110 -0.00258159 0.00000757 VJTIM 2 Mu2.0024 In2.006 In1.015 -0.14356006 -0.00135995 -0.00101078 0.00000137 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.85558370 0.00195683 0.00160936 0.00000315 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.85429899 0.00084327 0.00073076 0.00000062 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.82964938 -0.00018167 -0.00015601 0.00000003 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.78684927 -0.00385511 -0.00348840 0.00001345 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.78555125 -0.00197577 -0.00175674 0.00000347 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.78499858 -0.00096590 -0.00079358 0.00000077 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.76076263 0.00035975 0.00032269 0.00000012 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.71626978 -0.00004165 -0.00003304 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.55802968 0.00019668 0.00021969 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.55777148 -0.00004676 -0.00007521 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.55643037 0.00014569 0.00019485 0.00000003 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.53809998 -0.00001247 -0.00001071 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.51054836 -0.00027590 -0.00024484 0.00000007 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.50839657 0.00005463 0.00021568 0.00000001 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.50711469 -0.00041580 -0.00064877 0.00000027 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.48949636 0.00011345 0.00005986 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.48930322 0.00046283 0.00039296 0.00000018 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.48725287 -0.00016170 -0.00020439 0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.44184152 0.00007163 0.00025528 0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.43786118 -0.00029740 -0.00035603 0.00000011 VJTIM 2 Mu2.0021 In2.006 In1.016 -0.26026674 -0.00042860 -0.00039191 0.00000017 VJTIM 2 Mu2.0022 In2.006 In1.016 -0.21281990 0.00014955 0.00011686 0.00000002 VJTIM 2 Mu2.0023 In2.006 In1.016 -0.21091134 0.00068007 0.00057796 0.00000039 VJTIM 2 Mu2.0024 In2.006 In1.016 -0.16346565 -0.00110089 -0.00085604 0.00000094 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.88349942 -0.00117525 -0.00096844 0.00000114 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.88221471 0.00190901 0.00147827 0.00000282 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.85756510 -0.00009682 -0.00007017 0.00000001 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.81476499 0.00312362 0.00273314 0.00000854 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.81346697 -0.00332698 -0.00290927 0.00000968 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.81291430 0.00107391 0.00092784 0.00000100 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.78867835 0.00009850 0.00008886 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.74418550 0.00082963 0.00077318 0.00000064 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.58594540 0.00000353 0.00000634 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.58568720 -0.00035293 -0.00030802 0.00000011 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.58434609 0.00040275 0.00029951 0.00000012 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.56601570 0.00003196 0.00002241 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.53846408 -0.00009947 -0.00020341 0.00000002 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.53631229 0.00030546 0.00027419 0.00000008 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.53503041 0.00040348 0.00029213 0.00000012 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.51741208 -0.00020621 -0.00021187 0.00000004 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.51721894 -0.00059882 -0.00063997 0.00000038 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.51516859 0.00047423 0.00044740 0.00000021 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.46975724 0.00014715 -0.00024859 -0.00000004 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.46577690 0.00008276 0.00004550 0.00000000 VJTIM 2 Mu2.0021 In2.006 In1.017 -0.28818246 0.00027125 0.00023363 0.00000006 VJTIM 2 Mu2.0022 In2.006 In1.017 -0.24073562 -0.00074296 -0.00074889 0.00000056 VJTIM 2 Mu2.0023 In2.006 In1.017 -0.23882706 -0.00041112 -0.00034869 0.00000014 VJTIM 2 Mu2.0024 In2.006 In1.017 -0.19138137 0.00274479 0.00238096 0.00000654 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.06443740 0.00015733 0.00004722 0.00000001 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.06315268 0.00025758 0.00007346 0.00000002 VJTIM 2 Mu2.0003 In2.007 In1.007 -0.03850307 -0.00002941 -0.00000631 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 0.00429703 -0.00011689 0.00000331 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.007 0.00559505 0.00061498 -0.00001786 -0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.007 0.00614773 0.00075664 -0.00002662 -0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.007 0.03038368 -0.00002986 0.00000470 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.007 0.07487653 -0.00011052 0.00005117 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.007 0.23311663 0.00009398 -0.00008045 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.007 0.23337483 0.00010364 -0.00008477 -0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.007 0.23471594 -0.00031816 0.00025342 -0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.007 0.25304633 -0.00000535 0.00000996 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.007 0.28059794 -0.00048032 0.00049067 -0.00000024 VJTIM 2 Mu2.0014 In2.007 In1.007 0.28274974 0.00011852 -0.00013426 -0.00000002 VJTIM 2 Mu2.0015 In2.007 In1.007 0.28403162 0.00051408 -0.00049176 -0.00000025 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.08124020 -0.00006359 -0.00002442 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.07995549 -0.00003637 -0.00002154 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.05530588 0.00000410 0.00000155 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.01250577 -0.00036198 -0.00002669 0.00000001 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.01120775 0.00045074 0.00002693 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.008 -0.01065508 -0.00183643 -0.00011884 0.00000022 VJTIM 2 Mu2.0007 In2.007 In1.008 0.01358087 -0.00001117 0.00000062 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.008 0.05807372 0.00088131 -0.00032436 -0.00000029 VJTIM 2 Mu2.0009 In2.007 In1.008 0.21631382 -0.00014637 0.00014984 -0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.008 0.21657202 -0.00022779 0.00021781 -0.00000005 VJTIM 2 Mu2.0011 In2.007 In1.008 0.21791313 -0.00014648 0.00012282 -0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.008 0.23624352 -0.00000372 0.00000487 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.008 0.26379514 0.00037926 -0.00037523 -0.00000014 VJTIM 2 Mu2.0014 In2.007 In1.008 0.26594693 0.00021702 -0.00022695 -0.00000005 VJTIM 2 Mu2.0015 In2.007 In1.008 0.26722881 0.00043202 -0.00040911 -0.00000018 VJTIM 2 Mu2.0016 In2.007 In1.008 0.28484714 0.00005235 -0.00004365 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.008 0.28504028 0.00011726 -0.00011823 -0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.008 0.28709063 -0.00040908 0.00047603 -0.00000019 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.64728907 -0.00098750 -0.00088605 0.00000087 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.64600435 -0.00153825 -0.00136149 0.00000209 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.62135475 0.00018413 0.00018365 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.57855464 0.00003771 0.00010518 0.00000000 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.57725662 -0.00243950 -0.00237719 0.00000580 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.57670395 -0.00172679 -0.00176428 0.00000305 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.55246799 0.00018294 0.00019462 0.00000004 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.50797514 0.00015236 0.00016025 0.00000002 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.34973504 -0.00000074 0.00000079 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.34947685 0.00011501 0.00009294 0.00000001 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.34813573 -0.00015281 -0.00013216 0.00000002 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.32980535 -0.00007459 -0.00006126 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.30225373 0.00051558 0.00060219 0.00000031 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.30010193 -0.00025760 -0.00029424 0.00000008 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.29882006 -0.00042874 -0.00047276 0.00000020 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.28120173 -0.00013805 -0.00015971 0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.28100859 -0.00032656 -0.00033484 0.00000011 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.27895824 -0.00049176 -0.00049521 0.00000024 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.23354688 0.00063862 0.00065122 0.00000042 VJTIM 2 Mu2.0020 In2.007 In1.009 -0.22956655 -0.00067173 -0.00068869 0.00000046 VJTIM 2 Mu2.0021 In2.007 In1.009 -0.05197210 0.00000061 0.00000324 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.009 -0.00452526 0.00037955 0.00001077 0.00000000 VJTIM 2 Mu2.0023 In2.007 In1.009 -0.00261670 0.00022137 0.00000363 0.00000000 VJTIM 2 Mu2.0024 In2.007 In1.009 0.04482899 0.00001099 0.00000085 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.70375567 0.00146110 0.00131151 0.00000192 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.70247095 -0.00026549 -0.00025280 0.00000007 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.67782135 -0.00006429 -0.00006014 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.63502124 0.00177433 0.00178128 0.00000316 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.63372322 -0.00165578 -0.00158951 0.00000263 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.63317055 0.00720688 0.00720018 0.00005189 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.60893460 0.00002968 0.00003072 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.56444174 -0.00391273 -0.00410717 0.00001607 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.40620165 -0.00016745 -0.00011710 0.00000002 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.40594345 -0.00007479 0.00005676 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.40460234 0.00001647 0.00006447 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.38627195 0.00003805 0.00003580 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.35872033 -0.00072742 -0.00073085 0.00000053 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.35656854 -0.00045207 -0.00055147 0.00000025 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.35528666 -0.00025968 -0.00035366 0.00000009 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.33766833 -0.00012331 -0.00012252 0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.33747519 -0.00040221 -0.00040460 0.00000016 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.33542484 0.00074755 0.00050177 0.00000038 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.29001348 0.00042269 0.00032828 0.00000014 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.28603315 0.00025966 0.00053035 0.00000014 VJTIM 2 Mu2.0021 In2.007 In1.010 -0.10843871 0.00033211 0.00015004 0.00000005 VJTIM 2 Mu2.0022 In2.007 In1.010 -0.06099186 -0.00365062 -0.00122743 0.00000448 VJTIM 2 Mu2.0023 In2.007 In1.010 -0.05908330 -0.00015934 -0.00004664 0.00000001 VJTIM 2 Mu2.0024 In2.007 In1.010 -0.01163762 0.00218003 0.00015114 0.00000033 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.72798610 -0.00087638 -0.00078253 0.00000069 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.72670138 -0.00148959 -0.00133281 0.00000199 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.70205178 0.00016980 0.00016094 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.65925167 -0.00050017 -0.00047131 0.00000024 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.65795365 -0.00077598 -0.00077436 0.00000060 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.65740097 0.00035526 0.00031322 0.00000011 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.63316502 0.00008931 0.00009183 0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.58867217 -0.00019235 -0.00019400 0.00000004 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.43043207 -0.00024955 -0.00027988 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.43017387 0.00026765 0.00027344 0.00000007 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.42883276 0.00002003 0.00007683 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.41050237 -0.00002320 -0.00001715 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.38295076 0.00047300 0.00052985 0.00000025 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.38079896 -0.00025637 -0.00026259 0.00000007 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.37951708 -0.00037139 -0.00045755 0.00000017 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.36189876 -0.00003030 -0.00004274 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.36170561 0.00005846 0.00007296 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.35965526 0.00006869 0.00006473 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.31424391 0.00002432 0.00002752 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.31026357 -0.00000765 0.00000208 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.011 -0.13266913 0.00001461 0.00000764 0.00000000 VJTIM 2 Mu2.0022 In2.007 In1.011 -0.08522229 0.00049777 0.00022153 0.00000011 VJTIM 2 Mu2.0023 In2.007 In1.011 -0.08331373 0.00044596 0.00019785 0.00000009 VJTIM 2 Mu2.0024 In2.007 In1.011 -0.03586804 0.00004692 0.00000985 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.79297639 0.00062287 0.00053290 0.00000033 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.79169167 -0.00060949 -0.00056143 0.00000034 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.76704207 0.00001372 0.00001430 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.72424196 0.00035114 0.00031400 0.00000011 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.72294394 -0.00061218 -0.00062089 0.00000038 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.72239126 -0.00504897 -0.00465036 0.00002348 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.69815531 0.00002922 0.00003177 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.65366246 0.00472912 0.00452850 0.00002142 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.49542236 0.00016835 0.00021932 0.00000004 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.49516416 0.00009989 0.00015703 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.49382305 0.00017561 0.00020480 0.00000004 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.47549266 0.00000709 0.00000481 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.44794105 0.00004303 0.00007972 0.00000000 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.44578925 -0.00003516 -0.00004138 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.44450737 0.00008547 0.00004664 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.42688905 0.00001640 0.00003328 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.42669590 0.00005813 0.00008635 0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.42464555 0.00004953 0.00046204 0.00000002 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.37923420 0.00003165 0.00001730 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.37525387 0.00040642 0.00005159 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.012 -0.19765942 0.00069664 0.00061797 0.00000043 VJTIM 2 Mu2.0022 In2.007 In1.012 -0.15021258 -0.00011531 -0.00008728 0.00000001 VJTIM 2 Mu2.0023 In2.007 In1.012 -0.14830402 -0.00074019 -0.00055008 0.00000041 VJTIM 2 Mu2.0024 In2.007 In1.012 -0.10085833 0.00023721 0.00012697 0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.80856815 -0.00120251 -0.00098420 0.00000118 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.80728344 -0.00170408 -0.00140009 0.00000239 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.78263383 0.00020000 0.00016667 0.00000003 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.73983372 -0.00123648 -0.00114375 0.00000141 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.73853570 0.00010237 0.00001818 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.73798303 0.00155049 0.00138899 0.00000215 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.71374708 0.00006722 0.00006251 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.66925423 -0.00033341 -0.00031677 0.00000011 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.51101413 -0.00023918 -0.00029191 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.51075593 0.00031242 0.00026333 0.00000008 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.50941482 -0.00016987 -0.00003973 0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.49108443 -0.00001695 -0.00001058 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.46353282 0.00022157 0.00025908 0.00000006 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.46138102 -0.00008130 -0.00006097 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.46009914 -0.00005240 -0.00013349 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.44248081 0.00006475 0.00007083 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.44228767 0.00032373 0.00035526 0.00000012 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.44023732 0.00043603 0.00045340 0.00000020 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.39482597 -0.00040244 -0.00047632 0.00000019 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.39084563 0.00045903 0.00055523 0.00000025 VJTIM 2 Mu2.0021 In2.007 In1.013 -0.21325119 -0.00010335 -0.00010383 0.00000001 VJTIM 2 Mu2.0022 In2.007 In1.013 -0.16580435 0.00015872 0.00010268 0.00000002 VJTIM 2 Mu2.0023 In2.007 In1.013 -0.16389579 0.00048032 0.00036759 0.00000018 VJTIM 2 Mu2.0024 In2.007 In1.013 -0.11645010 0.00029812 0.00018645 0.00000006 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.83082867 0.00269074 0.00213369 0.00000574 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.82954395 -0.00055012 -0.00054197 0.00000030 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.80489435 -0.00009524 -0.00007413 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.76209424 0.00029671 0.00029559 0.00000009 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.76079622 0.00006115 0.00000808 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.76024355 -0.00652775 -0.00592341 0.00003867 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.73600760 -0.00001606 -0.00001782 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.69151474 0.00309236 0.00300703 0.00000930 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53327465 0.00041301 0.00040183 0.00000017 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.53301645 0.00011316 0.00019245 0.00000002 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.53167534 0.00054178 0.00060096 0.00000033 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.51334495 0.00006228 0.00006002 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.48579333 -0.00115281 -0.00111351 0.00000128 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.48364154 -0.00079804 -0.00091150 0.00000073 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.48235966 -0.00012145 -0.00020384 0.00000002 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.46474133 0.00002821 0.00003368 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.46454819 0.00015746 0.00014437 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.46249784 -0.00078617 -0.00053665 0.00000042 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.41708648 -0.00052172 -0.00077805 0.00000041 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.41310615 -0.00049274 -0.00082097 0.00000040 VJTIM 2 Mu2.0021 In2.007 In1.014 -0.23551171 -0.00207536 -0.00185851 0.00000386 VJTIM 2 Mu2.0022 In2.007 In1.014 -0.18806486 -0.00340966 -0.00294163 0.00001003 VJTIM 2 Mu2.0023 In2.007 In1.014 -0.18615631 0.00124625 0.00106829 0.00000133 VJTIM 2 Mu2.0024 In2.007 In1.014 -0.13871062 0.00173264 0.00126313 0.00000219 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.85108762 0.00091344 0.00087358 0.00000080 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.84980290 -0.00119901 -0.00107095 0.00000128 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.82515330 0.00005628 0.00004849 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.78235319 0.00191691 0.00170398 0.00000327 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.78105517 -0.00142674 -0.00129458 0.00000185 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.78050250 0.00233480 0.00206830 0.00000483 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.75626655 0.00001636 0.00001589 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.71177369 -0.00169834 -0.00156623 0.00000266 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.55353359 0.00019295 0.00033289 0.00000006 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.55327540 0.00031476 0.00041293 0.00000013 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.55193428 0.00022852 0.00033769 0.00000008 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.53360390 -0.00002160 -0.00001138 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.50605228 0.00080243 0.00071038 0.00000057 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.50390049 0.00059757 0.00050291 0.00000030 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.50261861 0.00028133 0.00017237 0.00000005 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.48500028 -0.00001567 0.00002612 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.48480714 -0.00003718 0.00014650 -0.00000001 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.48275679 0.00011705 -0.00005451 -0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.43734543 -0.00007267 0.00007675 -0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.43336510 0.00007625 0.00026005 0.00000002 VJTIM 2 Mu2.0021 In2.007 In1.015 -0.25577066 0.00319665 0.00312122 0.00000998 VJTIM 2 Mu2.0022 In2.007 In1.015 -0.20832381 0.00319414 0.00286056 0.00000914 VJTIM 2 Mu2.0023 In2.007 In1.015 -0.20641525 -0.00313007 -0.00281205 0.00000880 VJTIM 2 Mu2.0024 In2.007 In1.015 -0.15896957 -0.00189695 -0.00147014 0.00000279 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.87099321 -0.00233021 -0.00190587 0.00000444 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.86970849 -0.00246938 -0.00194170 0.00000479 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.84505889 0.00031718 0.00026035 0.00000008 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.80225878 -0.00227241 -0.00200038 0.00000455 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.80096076 -0.00048882 -0.00049760 0.00000024 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.80040809 0.00099221 0.00083602 0.00000083 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.77617213 0.00016343 0.00014413 0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.73167928 0.00003060 0.00002223 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.57343918 -0.00063540 -0.00060061 0.00000038 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.57318098 0.00034017 0.00016761 0.00000006 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.57183987 -0.00010078 0.00008579 -0.00000001 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.55350948 -0.00004052 -0.00002209 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.52595787 0.00033359 0.00031194 0.00000010 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.52380607 -0.00053431 -0.00042399 0.00000023 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.52252419 -0.00046168 -0.00068143 0.00000031 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.50490587 0.00004735 0.00001726 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.50471272 0.00031766 0.00032496 0.00000010 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.50266237 0.00042447 0.00045801 0.00000019 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.45725102 -0.00041032 -0.00036672 0.00000015 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.45327069 0.00039633 0.00043584 0.00000017 VJTIM 2 Mu2.0021 In2.007 In1.016 -0.27567624 -0.00057539 -0.00057235 0.00000033 VJTIM 2 Mu2.0022 In2.007 In1.016 -0.22822940 0.00178615 0.00162830 0.00000291 VJTIM 2 Mu2.0023 In2.007 In1.016 -0.22632084 0.00136179 0.00125106 0.00000170 VJTIM 2 Mu2.0024 In2.007 In1.016 -0.17887515 -0.00139236 -0.00113375 0.00000158 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.89890893 0.00073662 0.00064392 0.00000047 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.89762421 -0.00150302 -0.00123563 0.00000186 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.87297461 0.00008643 0.00006539 0.00000001 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.83017450 0.00076742 0.00066801 0.00000051 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.82887648 -0.00112000 -0.00098866 0.00000111 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.82832381 -0.00061578 -0.00054842 0.00000034 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.80408785 0.00005053 0.00004262 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.75959500 0.00039275 0.00036983 0.00000015 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.60135490 0.00008435 0.00002808 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.60109670 0.00046294 0.00046677 0.00000022 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.59975559 0.00029517 0.00033942 0.00000010 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.58142520 0.00001918 0.00001875 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.55387359 0.00046150 0.00069687 0.00000032 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.55172179 -0.00002659 -0.00009906 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.55043991 0.00017815 0.00004304 0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.53282159 0.00000848 0.00001502 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.53262844 0.00016956 0.00014476 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.53057809 0.00004890 0.00008951 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.48516674 0.00006781 -0.00019597 -0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.48118641 0.00003147 0.00000517 0.00000000 VJTIM 2 Mu2.0021 In2.007 In1.017 -0.30359196 -0.00011458 -0.00015278 0.00000002 VJTIM 2 Mu2.0022 In2.007 In1.017 -0.25614512 -0.00289917 -0.00282795 0.00000820 VJTIM 2 Mu2.0023 In2.007 In1.017 -0.25423656 0.00013132 0.00014390 0.00000002 VJTIM 2 Mu2.0024 In2.007 In1.017 -0.20679087 0.00352630 0.00311891 0.00001100 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.09890950 0.00009702 0.00004117 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.09762479 0.00014039 0.00005309 0.00000001 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.07297518 -0.00001331 -0.00000502 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.03017507 -0.00016161 -0.00002662 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.02887705 0.00002427 0.00000420 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 -0.02832438 0.00039424 0.00006317 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.007 -0.00408843 0.00000395 0.00000009 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.04040443 0.00004114 -0.00000993 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.19864452 0.00006639 -0.00005051 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.19890272 -0.00003706 0.00002834 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.007 0.20024383 -0.00002843 0.00001758 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.007 0.21857422 0.00000021 0.00000328 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.007 0.24612584 -0.00018168 0.00017082 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.007 0.24827763 0.00019451 -0.00016865 -0.00000003 VJTIM 2 Mu2.0015 In2.008 In1.007 0.24955951 -0.00013542 0.00010526 -0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.007 0.26717784 0.00003962 -0.00003407 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.007 0.26737098 0.00014246 -0.00014053 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.007 0.26942133 0.00024553 -0.00024008 -0.00000006 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.11571231 -0.00006618 -0.00004036 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.11442759 0.00000701 -0.00000139 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.08977799 0.00000496 0.00000270 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.04697788 -0.00013514 -0.00003278 0.00000000 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.04567986 0.00001014 0.00000144 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 -0.04512719 -0.00125316 -0.00033836 0.00000042 VJTIM 2 Mu2.0007 In2.008 In1.008 -0.02089124 0.00000499 0.00000052 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.008 0.02360162 -0.00023600 0.00003451 -0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.008 0.18184172 -0.00008253 0.00007748 -0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.008 0.18209991 -0.00004675 0.00004759 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.008 0.18344103 -0.00003118 0.00001595 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.20177141 -0.00000524 0.00000630 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.008 0.22932303 0.00017591 -0.00016080 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.008 0.23147482 -0.00001142 0.00003488 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.008 0.23275670 -0.00006731 0.00005421 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.008 0.25037503 0.00002786 -0.00002913 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.008 0.25056817 0.00014221 -0.00013042 -0.00000002 VJTIM 2 Mu2.0018 In2.008 In1.008 0.25261852 -0.00025780 0.00024365 -0.00000006 VJTIM 2 Mu2.0019 In2.008 In1.008 0.29802988 -0.00001377 0.00001867 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.68176118 -0.00066513 -0.00058163 0.00000039 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.68047646 -0.00099311 -0.00085046 0.00000084 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.65582686 0.00012162 0.00011569 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.61302675 0.00059396 0.00059469 0.00000035 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.61172873 0.00008321 0.00008920 0.00000001 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.61117605 -0.00082933 -0.00082124 0.00000068 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.58694010 -0.00003330 -0.00004471 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.54244725 -0.00006648 -0.00006947 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.38420715 -0.00004212 -0.00004045 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.38394895 0.00010430 0.00010393 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.38260784 -0.00005456 -0.00005863 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.36427745 -0.00002410 -0.00001431 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.33672584 0.00028146 0.00032205 0.00000009 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.33457404 -0.00010865 -0.00015187 0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.33329216 -0.00020925 -0.00018626 0.00000004 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.31567384 -0.00019057 -0.00016244 0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.31548069 -0.00038181 -0.00037937 0.00000014 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.31343034 -0.00054720 -0.00053965 0.00000030 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.26801899 0.00013711 0.00013424 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.009 -0.26403866 -0.00017804 -0.00015548 0.00000003 VJTIM 2 Mu2.0021 In2.008 In1.009 -0.08644421 -0.00001234 -0.00000642 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.009 -0.03899737 0.00031280 0.00003860 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.009 -0.03708881 0.00021279 0.00001903 0.00000000 VJTIM 2 Mu2.0024 In2.008 In1.009 0.01035688 0.00008189 -0.00000613 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.73822778 0.00110254 0.00098363 0.00000108 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.73694306 -0.00025006 -0.00023216 0.00000006 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.71229346 -0.00004230 -0.00003992 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.66949335 0.00024648 0.00022227 0.00000005 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.66819533 0.00020559 0.00022669 0.00000005 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.66764266 0.00510653 0.00500819 0.00002557 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.64340670 -0.00003154 -0.00003781 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.59891385 0.00103260 0.00107698 0.00000111 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.44067375 -0.00011201 -0.00007177 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.44041555 -0.00013795 -0.00009500 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.43907444 0.00013127 0.00010032 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.42074406 0.00003408 0.00003513 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.39319244 -0.00030175 -0.00026505 0.00000008 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.39104064 -0.00017145 -0.00004484 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.38975877 -0.00010103 -0.00003966 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.37214044 -0.00005580 -0.00005526 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.37194730 -0.00033530 -0.00031739 0.00000011 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.36989695 0.00058423 0.00058918 0.00000034 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.32448559 0.00021327 0.00024259 0.00000005 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.32050526 0.00039417 -0.00006076 -0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.010 -0.14291081 0.00005067 0.00002007 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.010 -0.09546397 -0.00076491 -0.00037345 0.00000029 VJTIM 2 Mu2.0023 In2.008 In1.010 -0.09355541 0.00065904 0.00027692 0.00000018 VJTIM 2 Mu2.0024 In2.008 In1.010 -0.04610972 -0.00386793 -0.00099922 0.00000386 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.76245820 -0.00055983 -0.00049023 0.00000027 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.76117349 -0.00092229 -0.00080891 0.00000075 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.73652388 0.00010852 0.00010017 0.00000001 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.69372377 0.00010233 0.00010023 0.00000001 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.69242575 0.00039165 0.00037296 0.00000015 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.69187308 0.00032402 0.00030226 0.00000010 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.66763713 -0.00003336 -0.00003373 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.62314428 0.00004876 0.00004778 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.46490418 -0.00018241 -0.00018046 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.46464598 0.00022270 0.00022349 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.46330487 -0.00005605 -0.00006314 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.44497448 -0.00000976 -0.00000686 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.41742286 0.00021336 0.00023787 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.41527107 -0.00011067 -0.00017613 0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.41398919 -0.00010017 -0.00000310 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.39637086 0.00001631 0.00003155 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.39617772 0.00000713 -0.00000201 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.39412737 0.00001747 0.00001522 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.34871602 -0.00010370 -0.00012398 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.34473568 0.00014701 0.00014682 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.011 -0.16714124 0.00000102 0.00000007 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.011 -0.11969440 0.00021665 0.00008859 0.00000002 VJTIM 2 Mu2.0023 In2.008 In1.011 -0.11778584 0.00012846 0.00004016 0.00000001 VJTIM 2 Mu2.0024 In2.008 In1.011 -0.07034015 -0.00001367 -0.00000749 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.82744849 0.00058160 0.00048681 0.00000028 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.82616378 -0.00060900 -0.00053827 0.00000033 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.80151417 0.00001664 0.00001792 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.75871406 -0.00039790 -0.00040112 0.00000016 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.75741604 0.00018077 0.00015581 0.00000003 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.75686337 -0.00399950 -0.00363803 0.00001455 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.73262742 0.00000561 0.00000927 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.68813457 -0.00102485 -0.00099501 0.00000102 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.52989447 0.00014969 0.00019155 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.52963627 0.00004228 0.00006506 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.52829516 0.00007050 0.00004549 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.50996477 0.00000413 -0.00000091 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.48241315 0.00000933 0.00003635 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.48026136 0.00010859 0.00018468 0.00000002 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.47897948 0.00008939 0.00014170 0.00000001 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.46136115 0.00002413 0.00002194 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.46116801 0.00001961 0.00001136 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.45911766 0.00028679 0.00027470 0.00000008 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.41370631 -0.00000802 -0.00000362 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.40972597 -0.00079599 -0.00025197 0.00000020 VJTIM 2 Mu2.0021 In2.008 In1.012 -0.23213153 -0.00001768 -0.00001877 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.012 -0.18468469 -0.00002315 -0.00002112 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.012 -0.18277613 0.00075250 0.00063869 0.00000048 VJTIM 2 Mu2.0024 In2.008 In1.012 -0.13533044 -0.00022344 -0.00014964 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.84304026 -0.00083902 -0.00068047 0.00000057 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.84175554 -0.00109172 -0.00089697 0.00000098 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.81710594 0.00013612 0.00011291 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.77430583 -0.00016605 -0.00014099 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.77300781 0.00053794 0.00044491 0.00000024 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.77245514 0.00097932 0.00084893 0.00000083 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.74821919 -0.00003303 -0.00002443 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.70372633 0.00009630 0.00009162 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.54548624 -0.00020111 -0.00018453 0.00000004 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.54522804 0.00024570 0.00019445 0.00000005 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.54388692 -0.00009519 -0.00007537 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.52555654 -0.00001111 -0.00000790 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.49800492 0.00010440 0.00012501 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.49585313 0.00000225 -0.00007946 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.49457125 -0.00009308 0.00000597 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.47695292 0.00014776 0.00014174 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.47675978 0.00031382 0.00028845 0.00000009 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.47470943 0.00045208 0.00042946 0.00000019 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.42929807 -0.00027350 -0.00030858 0.00000008 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.42531774 0.00036338 0.00035957 0.00000013 VJTIM 2 Mu2.0021 In2.008 In1.013 -0.24772330 -0.00003627 -0.00002479 0.00000000 VJTIM 2 Mu2.0022 In2.008 In1.013 -0.20027645 0.00007579 0.00006437 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.013 -0.19836789 -0.00021621 -0.00017074 0.00000004 VJTIM 2 Mu2.0024 In2.008 In1.013 -0.15092221 -0.00038143 -0.00029600 0.00000011 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.86530078 0.00188816 0.00148946 0.00000281 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.86401606 -0.00053625 -0.00048682 0.00000026 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.83936646 -0.00005671 -0.00004207 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.79656635 -0.00099058 -0.00085890 0.00000085 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.79526833 0.00062607 0.00052342 0.00000033 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.79471566 -0.00455713 -0.00405884 0.00001850 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.77047970 -0.00000508 0.00000372 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.72598685 -0.00085616 -0.00080611 0.00000069 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.56774675 0.00010729 0.00010384 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.56748855 -0.00021470 -0.00014456 0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.56614744 0.00042850 0.00033560 0.00000014 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.54781706 0.00004708 0.00003873 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.52026544 -0.00054432 -0.00046275 0.00000025 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.51811364 -0.00004964 0.00001178 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.51683177 0.00011930 0.00018695 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.49921344 0.00015546 0.00015686 0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.49902030 0.00038664 0.00038049 0.00000015 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.49696995 -0.00078674 -0.00079276 0.00000062 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.45155859 -0.00025224 -0.00024635 0.00000006 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.44757826 -0.00002712 0.00043859 -0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.014 -0.26998381 -0.00038845 -0.00034644 0.00000013 VJTIM 2 Mu2.0022 In2.008 In1.014 -0.22253697 -0.00089129 -0.00077148 0.00000069 VJTIM 2 Mu2.0023 In2.008 In1.014 -0.22062841 -0.00123155 -0.00116383 0.00000143 VJTIM 2 Mu2.0024 In2.008 In1.014 -0.17318272 -0.00351889 -0.00285985 0.00001006 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.88555973 0.00106513 0.00093350 0.00000099 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.88427501 -0.00134477 -0.00110322 0.00000148 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.85962541 0.00005549 0.00004755 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.81682530 -0.00088389 -0.00076249 0.00000067 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.81552728 0.00067586 0.00059033 0.00000040 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.81497461 0.00139531 0.00121765 0.00000170 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.79073865 -0.00000640 -0.00000603 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.74624580 0.00036744 0.00034913 0.00000013 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.58800570 0.00033599 0.00038933 0.00000013 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.58774750 0.00041892 0.00033443 0.00000014 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.58640639 -0.00001603 -0.00001205 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.56807601 -0.00001958 -0.00002138 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.54052439 0.00032548 0.00022986 0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.53837259 0.00026648 0.00044093 0.00000012 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.53709071 0.00007532 0.00024783 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.51947239 0.00003856 0.00003169 0.00000000 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.51927924 0.00019306 0.00015286 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.51722889 -0.00007952 -0.00007489 0.00000001 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.47181754 -0.00015911 -0.00020379 0.00000003 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.46783721 0.00028833 0.00004494 0.00000001 VJTIM 2 Mu2.0021 In2.008 In1.015 -0.29024276 0.00012085 0.00009814 0.00000001 VJTIM 2 Mu2.0022 In2.008 In1.015 -0.24279592 0.00046777 0.00044490 0.00000021 VJTIM 2 Mu2.0023 In2.008 In1.015 -0.24088736 0.00339077 0.00322425 0.00001093 VJTIM 2 Mu2.0024 In2.008 In1.015 -0.19344167 0.00357270 0.00303695 0.00001085 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.90546532 -0.00175644 -0.00141371 0.00000248 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.90418060 -0.00143248 -0.00113022 0.00000162 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.87953099 0.00021544 0.00017220 0.00000004 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.83673088 0.00033150 0.00029396 0.00000010 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.83543286 0.00052726 0.00042328 0.00000022 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.83488019 0.00075330 0.00061871 0.00000047 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.81064424 -0.00005740 -0.00004632 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.76615139 0.00003036 0.00002494 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.60791129 -0.00049938 -0.00041479 0.00000021 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.60765309 0.00022828 0.00018329 0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.60631198 -0.00008887 -0.00006562 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.58798159 -0.00000919 -0.00000305 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.56042998 0.00012379 0.00009373 0.00000001 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.55827818 -0.00013371 -0.00041289 0.00000006 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.55699630 -0.00040378 -0.00015629 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.53937798 0.00007252 0.00009686 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.53918483 0.00017540 0.00014802 0.00000003 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.53713448 0.00042102 0.00039073 0.00000016 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.49172313 -0.00029979 -0.00035519 0.00000011 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.48774279 0.00033617 0.00038772 0.00000013 VJTIM 2 Mu2.0021 In2.008 In1.016 -0.31014835 0.00020339 0.00017583 0.00000004 VJTIM 2 Mu2.0022 In2.008 In1.016 -0.26270151 0.00009510 0.00010093 0.00000001 VJTIM 2 Mu2.0023 In2.008 In1.016 -0.26079295 -0.00041306 -0.00043481 0.00000018 VJTIM 2 Mu2.0024 In2.008 In1.016 -0.21334726 0.00181071 0.00160282 0.00000290 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.93338104 0.00074945 0.00062375 0.00000047 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.93209632 -0.00128915 -0.00101844 0.00000131 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.90744671 0.00007026 0.00005207 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.86464660 -0.00063492 -0.00053640 0.00000034 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.86334858 0.00062549 0.00051650 0.00000032 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.86279591 -0.00059422 -0.00051348 0.00000031 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.83855996 -0.00001689 -0.00001260 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.79406711 -0.00012293 -0.00010887 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.63582701 0.00009519 0.00004602 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.63556881 0.00033763 0.00025509 0.00000009 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.63422770 0.00010964 0.00007816 0.00000001 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.61589731 -0.00000149 -0.00000003 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.58834570 0.00030194 0.00046677 0.00000014 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.58619390 0.00022928 0.00029913 0.00000007 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.58491202 -0.00016941 0.00001960 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.56729370 0.00009873 0.00009073 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.56710055 0.00019444 0.00018376 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.56505020 -0.00005236 -0.00005244 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.51963885 -0.00012139 -0.00009000 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.51565851 0.00011411 0.00017767 0.00000002 VJTIM 2 Mu2.0021 In2.008 In1.017 -0.33806407 -0.00039489 -0.00033697 0.00000013 VJTIM 2 Mu2.0022 In2.008 In1.017 -0.29061723 0.00008220 0.00002995 0.00000000 VJTIM 2 Mu2.0023 In2.008 In1.017 -0.28870867 -0.00045206 -0.00043637 0.00000020 VJTIM 2 Mu2.0024 In2.008 In1.017 -0.24126298 -0.00480818 -0.00448918 0.00002158 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.11975125 0.00011225 0.00007352 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.11846653 -0.00009464 -0.00005823 0.00000001 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.09381693 -0.00000158 -0.00000082 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.05101682 0.00060705 0.00016937 0.00000010 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.04971880 -0.00037879 -0.00010234 0.00000004 VJTIM 2 Mu2.0006 In2.009 In1.007 -0.04916613 0.00077490 0.00020569 0.00000016 VJTIM 2 Mu2.0007 In2.009 In1.007 -0.02493017 -0.00000207 -0.00000031 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.007 0.01956268 0.00017631 -0.00001941 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.007 0.17780278 0.00009181 -0.00004743 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.17806098 0.00008686 -0.00004401 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.007 0.17940209 0.00004700 -0.00002411 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.007 0.19773248 0.00000230 -0.00000286 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.007 0.22528409 -0.00065562 0.00060430 -0.00000040 VJTIM 2 Mu2.0014 In2.009 In1.007 0.22743589 -0.00050144 0.00046486 -0.00000023 VJTIM 2 Mu2.0015 In2.009 In1.007 0.22871777 -0.00029526 0.00027383 -0.00000008 VJTIM 2 Mu2.0016 In2.009 In1.007 0.24633609 -0.00014294 0.00013830 -0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.007 0.24652924 -0.00048308 0.00046829 -0.00000023 VJTIM 2 Mu2.0018 In2.009 In1.007 0.24857959 0.00057230 -0.00055367 -0.00000032 VJTIM 2 Mu2.0019 In2.009 In1.007 0.29399094 0.00005959 -0.00006210 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.007 0.29797127 0.00007705 -0.00007659 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.13655406 0.00000383 0.00001010 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.13526934 -0.00005026 -0.00002008 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.11061974 0.00000403 0.00000185 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.06781963 0.00054695 0.00019542 0.00000011 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.06652161 -0.00032916 -0.00011627 0.00000004 VJTIM 2 Mu2.0006 In2.009 In1.008 -0.06596893 -0.00025494 -0.00007956 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.008 -0.04173298 -0.00000393 -0.00000086 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 0.00275987 -0.00000985 0.00000021 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.008 0.16099997 -0.00004183 0.00003621 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.008 0.16125817 0.00006147 -0.00004530 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.008 0.16259928 0.00009878 -0.00006872 -0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.008 0.18092967 -0.00000008 0.00000171 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.008 0.20848128 0.00031486 -0.00027092 -0.00000009 VJTIM 2 Mu2.0014 In2.009 In1.008 0.21063308 -0.00046774 0.00040774 -0.00000019 VJTIM 2 Mu2.0015 In2.009 In1.008 0.21191496 -0.00025923 0.00022513 -0.00000006 VJTIM 2 Mu2.0016 In2.009 In1.008 0.22953328 -0.00014037 0.00012886 -0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.008 0.22972643 -0.00040334 0.00037146 -0.00000015 VJTIM 2 Mu2.0018 In2.009 In1.008 0.23177678 -0.00024764 0.00022268 -0.00000006 VJTIM 2 Mu2.0019 In2.009 In1.008 0.27718813 0.00013593 -0.00013507 -0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.008 0.28116847 -0.00011150 0.00010929 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.70260292 -0.00038262 -0.00035761 0.00000014 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.70131820 0.00035576 0.00032304 0.00000011 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.67666860 -0.00000145 -0.00000161 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.63386849 -0.00169380 -0.00166474 0.00000282 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.63257047 0.00108237 0.00105801 0.00000115 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.63201780 -0.00192847 -0.00188280 0.00000363 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.60778185 0.00000320 0.00000369 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.56328899 -0.00029256 -0.00030302 0.00000009 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.40504890 0.00021416 0.00022975 0.00000005 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.40479070 0.00017471 0.00019413 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.40344959 0.00008589 0.00009407 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.38511920 -0.00000604 -0.00000820 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.35756758 0.00095090 0.00108334 0.00000103 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.35541579 0.00081071 0.00091961 0.00000075 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.35413391 0.00047002 0.00053177 0.00000025 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.33651558 0.00033733 0.00036392 0.00000012 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.33632244 0.00112109 0.00121092 0.00000136 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.33427209 -0.00116625 -0.00125930 0.00000147 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.28886073 -0.00024359 -0.00022571 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.28488040 -0.00022397 -0.00019752 0.00000004 VJTIM 2 Mu2.0021 In2.009 In1.009 -0.10728596 -0.00004348 -0.00002386 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.009 -0.05983911 0.00080462 0.00025606 0.00000021 VJTIM 2 Mu2.0023 In2.009 In1.009 -0.05793055 -0.00077926 -0.00023615 0.00000018 VJTIM 2 Mu2.0024 In2.009 In1.009 -0.01048487 0.00041941 0.00002292 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.75906952 0.00019710 0.00012943 0.00000003 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.75778481 0.00064228 0.00048514 0.00000031 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.73313520 -0.00007783 -0.00006312 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.69033509 -0.00156618 -0.00143288 0.00000224 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.68903707 0.00086743 0.00079448 0.00000069 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.68848440 0.00090760 0.00078962 0.00000072 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.66424845 0.00000788 0.00000855 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.61975560 0.00013194 0.00013083 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.46151550 0.00009350 0.00010914 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.46125730 -0.00022599 -0.00022838 0.00000005 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.45991619 0.00033877 0.00027921 0.00000009 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.44158580 0.00004988 0.00005366 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.41403419 -0.00060641 -0.00069120 0.00000042 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.41188239 0.00067942 0.00076601 0.00000052 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.41060051 0.00051877 0.00054592 0.00000028 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.39298218 0.00035157 0.00036769 0.00000013 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.39278904 0.00094498 0.00099333 0.00000094 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.39073869 0.00081662 0.00086945 0.00000071 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.34532734 -0.00033897 -0.00034293 0.00000012 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.34134700 0.00027363 0.00028664 0.00000008 VJTIM 2 Mu2.0021 In2.009 In1.010 -0.16375256 -0.00000922 -0.00000501 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.010 -0.11630572 -0.00041148 -0.00023202 0.00000010 VJTIM 2 Mu2.0023 In2.009 In1.010 -0.11439716 -0.00073344 -0.00040882 0.00000030 VJTIM 2 Mu2.0024 In2.009 In1.010 -0.06695147 0.00009499 0.00003208 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.78329995 -0.00055066 -0.00043673 0.00000024 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.78201523 0.00046599 0.00038229 0.00000018 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.75736563 -0.00000267 -0.00000295 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.71456552 0.00041763 0.00034931 0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.71326750 -0.00020459 -0.00016586 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.71271483 0.00044431 0.00036957 0.00000016 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.68847887 -0.00000604 -0.00000571 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.64398602 -0.00003069 -0.00005802 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48574592 -0.00014567 -0.00011895 0.00000002 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.48548772 -0.00015307 -0.00013564 0.00000002 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.48414661 -0.00007553 -0.00006759 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.46581623 -0.00000477 -0.00000558 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.43826461 0.00082489 0.00093432 0.00000077 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.43611281 0.00073529 0.00083514 0.00000061 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.43483093 0.00042693 0.00048037 0.00000021 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.41721261 -0.00003698 -0.00004364 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.41701946 -0.00010728 -0.00012684 0.00000001 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.41496911 0.00011669 0.00013596 0.00000002 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.36955776 0.00012371 0.00014145 0.00000002 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.36557743 0.00011173 0.00012951 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.011 -0.18798298 0.00063217 0.00046325 0.00000029 VJTIM 2 Mu2.0022 In2.009 In1.011 -0.14053614 0.00065215 0.00043785 0.00000029 VJTIM 2 Mu2.0023 In2.009 In1.011 -0.13862758 -0.00066745 -0.00044087 0.00000029 VJTIM 2 Mu2.0024 In2.009 In1.011 -0.09118189 0.00038313 0.00017340 0.00000007 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.84829024 -0.00002379 -0.00003015 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.84700552 0.00031835 0.00021538 0.00000007 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.82235592 -0.00002452 -0.00001614 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.77955581 -0.00002239 -0.00002327 0.00000000 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.77825779 -0.00006961 -0.00003109 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.77770512 0.00078345 0.00069821 0.00000055 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.75346916 0.00000428 0.00000252 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.70897631 -0.00011770 -0.00010821 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.55073621 0.00009104 0.00003578 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.55047801 -0.00019383 -0.00014260 0.00000003 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.54913690 0.00006539 0.00004089 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.53080652 0.00001264 0.00000705 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.50325490 0.00005716 0.00004785 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.50110310 0.00008691 0.00010229 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.49982123 0.00006013 0.00006712 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.48220290 0.00000702 0.00000869 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.48200975 0.00000072 0.00000843 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.47995940 0.00019924 0.00020050 0.00000004 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.43454805 0.00000554 0.00000586 0.00000000 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.43056772 0.00007974 0.00007538 0.00000001 VJTIM 2 Mu2.0021 In2.009 In1.012 -0.25297327 0.00006144 0.00005006 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.012 -0.20552643 0.00002346 0.00002076 0.00000000 VJTIM 2 Mu2.0023 In2.009 In1.012 -0.20361787 -0.00010819 -0.00009359 0.00000001 VJTIM 2 Mu2.0024 In2.009 In1.012 -0.15617218 0.00003746 0.00002659 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.86388201 -0.00063642 -0.00037839 0.00000024 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.86259729 0.00046436 0.00030808 0.00000014 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.83794769 -0.00000011 -0.00000227 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.79514758 0.00161706 0.00136872 0.00000221 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.79384956 -0.00091974 -0.00077531 0.00000071 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.79329688 0.00175047 0.00147582 0.00000258 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.76906093 -0.00001209 -0.00001076 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.72456808 0.00038030 0.00034957 0.00000013 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.56632798 -0.00001970 -0.00011582 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.56606978 -0.00001196 -0.00009283 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.56472867 -0.00004061 -0.00007769 0.00000000 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.54639828 -0.00000647 -0.00000525 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.51884667 0.00048286 0.00050144 0.00000024 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.51669487 0.00033735 0.00035073 0.00000012 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.51541299 0.00018386 0.00019158 0.00000004 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.49779467 -0.00029807 -0.00031126 0.00000009 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.49760152 -0.00096601 -0.00101023 0.00000098 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.49555117 0.00099337 0.00104567 0.00000104 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.45013982 0.00030986 0.00031677 0.00000010 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.44615948 0.00025609 0.00025446 0.00000007 VJTIM 2 Mu2.0021 In2.009 In1.013 -0.26856504 0.00060689 0.00054862 0.00000033 VJTIM 2 Mu2.0022 In2.009 In1.013 -0.22111820 0.00036643 0.00032813 0.00000012 VJTIM 2 Mu2.0023 In2.009 In1.013 -0.21920964 -0.00027623 -0.00024829 0.00000007 VJTIM 2 Mu2.0024 In2.009 In1.013 -0.17176395 0.00023268 0.00017900 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.88614252 0.00063358 0.00042709 0.00000027 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.88485781 0.00168050 0.00117949 0.00000198 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.86020820 -0.00016140 -0.00011555 0.00000002 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.81740809 0.00147932 0.00123691 0.00000183 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.81611007 -0.00107606 -0.00087990 0.00000095 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.81555740 -0.00108787 -0.00087724 0.00000095 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.79132145 -0.00001073 -0.00000934 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.74682860 -0.00010385 -0.00009498 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.58858850 0.00059871 0.00061865 0.00000037 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.58833030 -0.00104388 -0.00102453 0.00000107 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.58698919 0.00062598 0.00050352 0.00000032 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.56865880 0.00008221 0.00007853 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.54110719 -0.00083134 -0.00089208 0.00000074 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.53895539 0.00070948 0.00079050 0.00000056 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.53767351 0.00069560 0.00069921 0.00000049 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.52005518 -0.00034288 -0.00036135 0.00000012 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.51986204 -0.00101452 -0.00105213 0.00000107 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.51781169 -0.00090632 -0.00095458 0.00000087 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.47240034 0.00018850 0.00019528 0.00000004 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.46842000 -0.00013309 -0.00013147 0.00000002 VJTIM 2 Mu2.0021 In2.009 In1.014 -0.29082556 0.00016224 0.00015653 0.00000003 VJTIM 2 Mu2.0022 In2.009 In1.014 -0.24337872 -0.00076954 -0.00069924 0.00000054 VJTIM 2 Mu2.0023 In2.009 In1.014 -0.24147016 -0.00093124 -0.00086815 0.00000081 VJTIM 2 Mu2.0024 In2.009 In1.014 -0.19402447 0.00006716 0.00005883 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.90640147 -0.00055281 -0.00038168 0.00000021 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.90511676 -0.00029390 -0.00018012 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.88046715 0.00005445 0.00004105 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.83766704 0.00034149 0.00027562 0.00000009 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.83636902 -0.00013267 -0.00011125 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.83581635 0.00011954 0.00009006 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.81158040 -0.00000178 -0.00000246 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.76708755 0.00012587 0.00011084 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.60884745 -0.00036995 -0.00031891 0.00000012 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.60858925 0.00033794 0.00025700 0.00000009 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.60724814 -0.00020791 -0.00019345 0.00000004 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.58891775 -0.00003204 -0.00003410 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.56136613 0.00044658 0.00048348 0.00000022 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.55921434 -0.00009549 -0.00011264 0.00000001 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.55793246 -0.00016104 -0.00015173 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.54031413 -0.00007301 -0.00007835 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.54012099 -0.00020337 -0.00022356 0.00000005 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.53807064 0.00016519 0.00017277 0.00000003 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.49265928 0.00010777 0.00010618 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.48867895 0.00001730 0.00001904 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.015 -0.31108451 0.00004293 0.00002583 0.00000000 VJTIM 2 Mu2.0022 In2.009 In1.015 -0.26363767 0.00031246 0.00029351 0.00000009 VJTIM 2 Mu2.0023 In2.009 In1.015 -0.26172911 0.00019174 0.00017803 0.00000003 VJTIM 2 Mu2.0024 In2.009 In1.015 -0.21428342 0.00000675 0.00000551 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.92630706 -0.00066829 -0.00039280 0.00000026 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.92502234 0.00072106 0.00047953 0.00000035 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.90037274 -0.00001784 -0.00001310 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.85757263 0.00135843 0.00109441 0.00000149 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.85627461 -0.00074072 -0.00059078 0.00000044 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.85572194 0.00166707 0.00134121 0.00000224 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.83148598 -0.00001372 -0.00001162 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.78699313 0.00029762 0.00025950 0.00000008 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.62875303 -0.00033365 -0.00028951 0.00000010 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.62849484 -0.00031757 -0.00030805 0.00000010 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.62715372 -0.00011622 -0.00013259 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.60882334 0.00000084 -0.00000266 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.58127172 0.00092884 0.00097085 0.00000090 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.57911992 0.00101760 0.00107084 0.00000109 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.57783805 0.00060708 0.00062928 0.00000038 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.56021972 -0.00022170 -0.00022923 0.00000005 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.56002658 -0.00073006 -0.00075192 0.00000055 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.55797623 0.00089412 0.00090816 0.00000081 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.51256487 0.00031137 0.00031757 0.00000010 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.50858454 0.00031566 0.00032160 0.00000010 VJTIM 2 Mu2.0021 In2.009 In1.016 -0.33099009 0.00102157 0.00096176 0.00000098 VJTIM 2 Mu2.0022 In2.009 In1.016 -0.28354325 0.00056775 0.00057717 0.00000033 VJTIM 2 Mu2.0023 In2.009 In1.016 -0.28163469 -0.00079007 -0.00081232 0.00000064 VJTIM 2 Mu2.0024 In2.009 In1.016 -0.23418901 0.00035258 0.00032039 0.00000011 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.95422278 -0.00032662 -0.00021046 0.00000007 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.95293806 0.00041157 0.00029192 0.00000012 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.92828846 -0.00000920 -0.00001082 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.88548835 0.00066844 0.00052824 0.00000035 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.88419033 -0.00038210 -0.00030170 0.00000012 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.88363766 0.00027886 0.00021964 0.00000006 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.85940170 -0.00000641 -0.00000478 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.81490885 0.00007740 0.00006563 0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.65666875 0.00000058 -0.00004478 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.65641056 -0.00031604 -0.00023938 0.00000008 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.65506944 -0.00011156 -0.00006546 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.63673906 -0.00000099 0.00000449 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.60918744 0.00050512 0.00049791 0.00000025 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.60703564 0.00022790 0.00023623 0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.60575377 0.00014757 0.00014876 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.58813544 -0.00014393 -0.00013930 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.58794230 -0.00043489 -0.00042136 0.00000018 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.58589195 0.00006982 0.00008130 0.00000001 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.54048059 0.00016785 0.00017997 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.53650026 0.00004413 0.00004536 0.00000000 VJTIM 2 Mu2.0021 In2.009 In1.017 -0.35890581 0.00039519 0.00037471 0.00000015 VJTIM 2 Mu2.0022 In2.009 In1.017 -0.31145897 0.00044298 0.00047656 0.00000021 VJTIM 2 Mu2.0023 In2.009 In1.017 -0.30955041 -0.00020495 -0.00020902 0.00000004 VJTIM 2 Mu2.0024 In2.009 In1.017 -0.26210472 0.00018948 0.00017818 0.00000003 ATVX 1 Mu1.0001 Se1.024 -0.06743251 0.00000576 0.00000255 0.00000000 ATVX 1 Mu1.0002 Se1.024 -0.04542369 0.00000680 0.00000204 0.00000000 ATVX 1 Mu1.0003 Se1.024 -0.00644030 -0.00000351 -0.00000016 0.00000000 ATVX 1 Mu1.0004 Se1.024 0.00736746 -0.00000196 0.00000010 0.00000000 ATVX 1 Mu1.0005 Se1.024 0.01557171 -0.00000201 0.00000020 0.00000000 ATVX 1 Mu1.0006 Se1.024 0.04371878 -0.00000087 0.00000029 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.05115813 -0.00001192 0.00000392 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.06253351 0.00000966 -0.00000379 0.00000000 ATVX 1 Mu1.0009 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0.00001105 -0.00001935 0.00000000 ATVX 1 Mu1.0053 Se1.024 0.26559557 -0.00002861 0.00003462 0.00000000 ATVX 1 Mu1.0054 Se1.024 0.26610939 -0.00000554 0.00001113 0.00000000 ATVX 1 Mu1.0055 Se1.024 0.26614515 0.00000266 -0.00000473 0.00000000 ATVX 1 Mu1.0056 Se1.024 0.26659828 -0.00000261 0.00000495 0.00000000 ATVX 1 Mu1.0057 Se1.024 0.26727365 -0.00001116 0.00001672 0.00000000 ATVX 1 Mu1.0058 Se1.024 0.26770160 -0.00000635 0.00000847 0.00000000 ATVX 1 Mu1.0059 Se1.024 0.27143142 0.00000418 -0.00000332 0.00000000 ATVX 1 Mu1.0060 Se1.024 0.27315823 -0.00000282 0.00000406 0.00000000 ATVX 1 Mu1.0061 Se1.024 0.27508036 -0.00000322 0.00000622 0.00000000 ATVX 1 Mu1.0062 Se1.024 0.27732772 0.00000342 -0.00000453 0.00000000 ATVX 1 Mu1.0063 Se1.024 0.28093154 0.00000636 -0.00000846 0.00000000 ATVX 1 Mu1.0064 Se1.024 0.28200273 0.00000308 -0.00000247 0.00000000 ATVX 1 Mu1.0065 Se1.024 0.28598390 -0.00001980 0.00002756 0.00000000 ATVX 1 Mu1.0066 Se1.024 0.28609385 -0.00000105 0.00000446 0.00000000 ATVX 1 Mu1.0067 Se1.024 0.28736969 -0.00001734 0.00002179 0.00000000 ATVX 1 Mu1.0068 Se1.024 0.28838270 0.00000060 0.00000170 0.00000000 ATVX 1 Mu1.0069 Se1.024 0.29014736 -0.00002084 0.00003065 0.00000000 ATVX 1 Mu1.0070 Se1.024 0.29052538 -0.00000985 0.00001060 0.00000000 ATVX 1 Mu1.0071 Se1.024 0.29097285 -0.00000339 0.00000564 0.00000000 ATVX 1 Mu1.0072 Se1.024 0.29957853 0.00000208 -0.00000282 0.00000000 ATVX 1 Mu1.0073 Se1.024 0.29979883 -0.00000511 0.00000651 0.00000000 ATVX 1 Mu1.0001 Se1.025 -0.04381398 0.00001416 0.00000432 0.00000000 ATVX 1 Mu1.0002 Se1.025 -0.02180517 0.00001721 0.00000260 0.00000000 ATVX 1 Mu1.0003 Se1.025 0.01717823 -0.00001342 0.00000161 0.00000000 ATVX 1 Mu1.0004 Se1.025 0.03098599 -0.00000194 0.00000052 0.00000000 ATVX 1 Mu1.0005 Se1.025 0.03919023 -0.00000876 0.00000247 0.00000000 ATVX 1 Mu1.0006 Se1.025 0.06733731 0.00000141 -0.00000066 0.00000000 ATVX 1 Mu1.0007 Se1.025 0.07477665 -0.00005557 0.00002877 0.00000000 ATVX 1 Mu1.0008 Se1.025 0.08615204 0.00004008 -0.00002395 0.00000000 ATVX 1 Mu1.0009 Se1.025 0.10252583 -0.00002553 0.00001774 0.00000000 ATVX 1 Mu1.0010 Se1.025 0.11444261 0.00007162 -0.00005444 0.00000000 ATVX 1 Mu1.0011 Se1.025 0.11746860 -0.00006994 0.00005475 0.00000000 ATVX 1 Mu1.0012 Se1.025 0.13363769 -0.00008988 0.00008068 -0.00000001 ATVX 1 Mu1.0013 Se1.025 0.13773673 0.00007152 -0.00006444 0.00000000 ATVX 1 Mu1.0014 Se1.025 0.15061160 -0.00063192 0.00059335 -0.00000037 ATVX 1 Mu1.0015 Se1.025 0.15160796 0.00036708 -0.00034071 -0.00000013 ATVX 1 Mu1.0016 Se1.025 0.15308494 -0.00011102 0.00010140 -0.00000001 ATVX 1 Mu1.0017 Se1.025 0.15465621 -0.00057569 0.00056090 -0.00000032 ATVX 1 Mu1.0018 Se1.025 0.15825617 0.00001057 -0.00001757 0.00000000 ATVX 1 Mu1.0019 Se1.025 0.16719522 -0.00000685 0.00000618 0.00000000 ATVX 1 Mu1.0020 Se1.025 0.17438242 -0.00000181 0.00000075 0.00000000 ATVX 1 Mu1.0021 Se1.025 0.18553345 -0.00002216 0.00002471 0.00000000 ATVX 1 Mu1.0022 Se1.025 0.18723596 -0.00002101 0.00002358 0.00000000 ATVX 1 Mu1.0023 Se1.025 0.19032166 0.00001244 -0.00001436 0.00000000 ATVX 1 Mu1.0024 Se1.025 0.19566148 -0.00000238 0.00000240 0.00000000 ATVX 1 Mu1.0025 Se1.025 0.20208845 -0.00000931 0.00001073 0.00000000 ATVX 1 Mu1.0026 Se1.025 0.21024530 0.00001462 -0.00001751 0.00000000 ATVX 1 Mu1.0027 Se1.025 0.21725792 0.00001022 -0.00001194 0.00000000 ATVX 1 Mu1.0028 Se1.025 0.22327170 -0.00000691 0.00000798 0.00000000 ATVX 1 Mu1.0029 Se1.025 0.22678026 -0.00000108 0.00000113 0.00000000 ATVX 1 Mu1.0030 Se1.025 0.23287146 -0.00000387 0.00000407 0.00000000 ATVX 1 Mu1.0031 Se1.025 0.23377269 -0.00000114 0.00000010 0.00000000 ATVX 1 Mu1.0032 Se1.025 0.23574978 0.00000179 -0.00000305 0.00000000 ATVX 1 Mu1.0033 Se1.025 0.23893445 0.00000532 -0.00000458 0.00000000 ATVX 1 Mu1.0034 Se1.025 0.24066830 0.00003980 -0.00004957 0.00000000 ATVX 1 Mu1.0035 Se1.025 0.24131354 -0.00000029 -0.00000172 0.00000000 ATVX 1 Mu1.0036 Se1.025 0.24182957 -0.00007942 0.00009600 -0.00000001 ATVX 1 Mu1.0037 Se1.025 0.24216772 0.00001937 -0.00001335 0.00000000 ATVX 1 Mu1.0038 Se1.025 0.24234955 -0.00005986 0.00007559 0.00000000 ATVX 1 Mu1.0039 Se1.025 0.24346712 0.00001944 -0.00002944 0.00000000 ATVX 1 Mu1.0040 Se1.025 0.24426103 0.00002613 -0.00003342 0.00000000 ATVX 1 Mu1.0041 Se1.025 0.24810216 0.00000220 -0.00000286 0.00000000 ATVX 1 Mu1.0042 Se1.025 0.25718444 -0.00002496 0.00002830 0.00000000 ATVX 1 Mu1.0043 Se1.025 0.25961345 0.00000110 -0.00000107 0.00000000 ATVX 1 Mu1.0044 Se1.025 0.26103678 -0.00002624 0.00002986 0.00000000 ATVX 1 Mu1.0045 Se1.025 0.26316137 -0.00000149 0.00000167 0.00000000 ATVX 1 Mu1.0046 Se1.025 0.26522273 0.00001238 -0.00001436 0.00000000 ATVX 1 Mu1.0047 Se1.025 0.27131423 0.00000130 -0.00000161 0.00000000 ATVX 1 Mu1.0048 Se1.025 0.27731241 0.00000367 -0.00000371 0.00000000 ATVX 1 Mu1.0049 Se1.025 0.27934059 0.00000571 -0.00000748 0.00000000 ATVX 1 Mu1.0050 Se1.025 0.28410017 -0.00001223 0.00001508 0.00000000 ATVX 1 Mu1.0051 Se1.025 0.28676045 0.00000489 -0.00000700 0.00000000 ATVX 1 Mu1.0052 Se1.025 0.28867901 -0.00002660 0.00003380 0.00000000 ATVX 1 Mu1.0053 Se1.025 0.28921409 0.00006586 -0.00008736 -0.00000001 ATVX 1 Mu1.0054 Se1.025 0.28972791 0.00001184 -0.00001837 0.00000000 ATVX 1 Mu1.0055 Se1.025 0.28976368 -0.00000795 0.00000955 0.00000000 ATVX 1 Mu1.0056 Se1.025 0.29021681 0.00003654 -0.00004881 0.00000000 ATVX 1 Mu1.0057 Se1.025 0.29089218 0.00004590 -0.00006145 0.00000000 ATVX 1 Mu1.0058 Se1.025 0.29132013 0.00001815 -0.00002376 0.00000000 ATVX 1 Mu1.0059 Se1.025 0.29504995 0.00000083 -0.00000136 0.00000000 ATVX 1 Mu1.0060 Se1.025 0.29677675 0.00000367 -0.00000467 0.00000000 ATVX 1 Mu1.0061 Se1.025 0.29869888 0.00000121 -0.00000137 0.00000000 ATVX 1 Mu1.0001 Se1.026 -0.03014256 -0.00000374 -0.00000078 0.00000000 ATVX 1 Mu1.0002 Se1.026 -0.00813375 0.00000389 0.00000021 0.00000000 ATVX 1 Mu1.0003 Se1.026 0.03084965 0.00000058 -0.00000023 0.00000000 ATVX 1 Mu1.0004 Se1.026 0.04465741 0.00002535 -0.00000797 0.00000000 ATVX 1 Mu1.0005 Se1.026 0.05286165 0.00003157 -0.00001208 0.00000000 ATVX 1 Mu1.0006 Se1.026 0.08100873 0.00000121 -0.00000081 0.00000000 ATVX 1 Mu1.0007 Se1.026 0.08844807 -0.00001147 0.00000683 0.00000000 ATVX 1 Mu1.0008 Se1.026 0.09982346 -0.00000719 0.00000484 0.00000000 ATVX 1 Mu1.0009 Se1.026 0.11619725 0.00001952 -0.00001480 0.00000000 ATVX 1 Mu1.0010 Se1.026 0.12811403 -0.00000381 0.00000398 0.00000000 ATVX 1 Mu1.0011 Se1.026 0.13114003 -0.00001445 0.00001198 0.00000000 ATVX 1 Mu1.0012 Se1.026 0.14730911 0.00002852 -0.00002660 0.00000000 ATVX 1 Mu1.0013 Se1.026 0.15140816 0.00001700 -0.00001484 0.00000000 ATVX 1 Mu1.0014 Se1.026 0.16428302 0.00006980 -0.00007047 0.00000000 ATVX 1 Mu1.0015 Se1.026 0.16527938 -0.00003069 0.00002950 0.00000000 ATVX 1 Mu1.0016 Se1.026 0.16675636 0.00000620 -0.00000762 0.00000000 ATVX 1 Mu1.0017 Se1.026 0.16832763 0.00007383 -0.00007787 -0.00000001 ATVX 1 Mu1.0018 Se1.026 0.17192759 -0.00000236 0.00000419 0.00000000 ATVX 1 Mu1.0019 Se1.026 0.18086665 0.00000921 -0.00000975 0.00000000 ATVX 1 Mu1.0020 Se1.026 0.18805384 -0.00000997 0.00001088 0.00000000 ATVX 1 Mu1.0021 Se1.026 0.19920487 -0.00001347 0.00001486 0.00000000 ATVX 1 Mu1.0022 Se1.026 0.20090738 -0.00002223 0.00002566 0.00000000 ATVX 1 Mu1.0023 Se1.026 0.20399308 0.00001401 -0.00001693 0.00000000 ATVX 1 Mu1.0024 Se1.026 0.20933290 -0.00001665 0.00002014 0.00000000 ATVX 1 Mu1.0025 Se1.026 0.21575987 -0.00000108 0.00000126 0.00000000 ATVX 1 Mu1.0026 Se1.026 0.22391672 0.00000103 0.00000039 0.00000000 ATVX 1 Mu1.0027 Se1.026 0.23092934 0.00003380 -0.00004052 0.00000000 ATVX 1 Mu1.0028 Se1.026 0.23694312 -0.00002463 0.00003465 0.00000000 ATVX 1 Mu1.0029 Se1.026 0.24045168 -0.00000158 0.00000373 0.00000000 ATVX 1 Mu1.0030 Se1.026 0.24654288 -0.00002888 0.00003710 0.00000000 ATVX 1 Mu1.0031 Se1.026 0.24744411 -0.00004560 0.00005526 0.00000000 ATVX 1 Mu1.0032 Se1.026 0.24942120 0.00006475 -0.00008352 -0.00000001 ATVX 1 Mu1.0033 Se1.026 0.25260587 0.00012968 -0.00016496 -0.00000002 ATVX 1 Mu1.0034 Se1.026 0.25433973 0.00008546 -0.00010774 -0.00000001 ATVX 1 Mu1.0035 Se1.026 0.25498496 -0.00020146 0.00026136 -0.00000005 ATVX 1 Mu1.0036 Se1.026 0.25550099 -0.00034179 0.00044082 -0.00000015 ATVX 1 Mu1.0037 Se1.026 0.25583914 0.00063334 -0.00079763 -0.00000051 ATVX 1 Mu1.0038 Se1.026 0.25602097 -0.00038495 0.00050040 -0.00000019 ATVX 1 Mu1.0039 Se1.026 0.25713854 -0.00031932 0.00040568 -0.00000013 ATVX 1 Mu1.0040 Se1.026 0.25793245 -0.00011564 0.00014945 -0.00000002 ATVX 1 Mu1.0041 Se1.026 0.26177358 0.00006787 -0.00008586 -0.00000001 ATVX 1 Mu1.0042 Se1.026 0.27085586 0.00002232 -0.00002721 0.00000000 ATVX 1 Mu1.0043 Se1.026 0.27328488 -0.00000778 0.00001036 0.00000000 ATVX 1 Mu1.0044 Se1.026 0.27470820 0.00000002 0.00000034 0.00000000 ATVX 1 Mu1.0045 Se1.026 0.27683279 -0.00002200 0.00002956 0.00000000 ATVX 1 Mu1.0046 Se1.026 0.27889416 0.00000844 -0.00001104 0.00000000 ATVX 1 Mu1.0047 Se1.026 0.28498565 -0.00003680 0.00004804 0.00000000 ATVX 1 Mu1.0048 Se1.026 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In2.006 In1.015 0.20002256 0.00078346 -0.00084819 -0.00000066 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.015 0.21094114 -0.00002527 0.00002628 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.015 0.26928001 -0.00042587 0.00050915 -0.00000022 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.015 0.22679510 -0.00085041 0.00097232 -0.00000083 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.015 0.22810620 0.00014469 -0.00014908 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.015 0.23902477 0.00003857 -0.00004936 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.015 0.29736364 -0.00000630 0.00002544 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.015 0.27851639 -0.00055519 0.00079802 -0.00000044 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.015 0.27982749 -0.00030997 0.00029421 -0.00000009 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.015 0.29074606 0.00005731 -0.00007397 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.17880587 0.00050331 -0.00050933 -0.00000026 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.016 0.18011698 0.00066829 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Se2.017 In2.006 In1.016 0.29761904 0.00000139 0.00002481 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.017 0.15089016 -0.00031364 0.00027780 -0.00000009 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.017 0.15220126 0.00080104 -0.00073164 -0.00000059 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.017 0.16311983 -0.00006095 0.00006504 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.006 In1.017 0.22145870 -0.00051736 0.00058039 -0.00000030 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.017 0.17897379 -0.00019643 0.00018892 -0.00000004 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.017 0.18028489 0.00059700 -0.00060337 -0.00000036 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.017 0.19120347 -0.00004064 0.00004909 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.006 In1.017 0.24954234 -0.00041033 0.00047770 -0.00000020 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.017 0.23069508 -0.00023291 0.00032126 -0.00000007 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.017 0.23200618 -0.00003646 -0.00004270 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.006 In1.017 0.24292475 0.00000753 0.00000183 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.006 In1.017 0.25747364 -0.00005677 0.00006411 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.006 In1.017 0.25878475 0.00023476 -0.00027756 -0.00000007 VJAIP 1 Mu1.0003 Se2.017 In2.006 In1.017 0.26970332 -0.00001560 0.00003368 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.017 0.28592222 0.00034665 -0.00045729 -0.00000016 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.017 0.28723332 -0.00119666 0.00158455 -0.00000190 VJAIP 1 Mu1.0003 Se2.018 In2.006 In1.017 0.29815190 0.00009721 -0.00012882 -0.00000001 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.017 0.29367806 0.00004832 -0.00005872 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.017 0.29498916 -0.00046522 0.00061014 -0.00000028 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.017 0.29510822 0.00030002 -0.00036737 -0.00000011 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.017 0.29641932 0.00023482 -0.00030701 -0.00000007 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.012 0.24141319 -0.00033910 0.00039717 -0.00000013 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.012 0.24272429 0.00051221 -0.00061762 -0.00000032 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.012 0.25364287 -0.00002916 0.00004126 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.012 0.26949683 -0.00003679 0.00003934 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.012 0.27080793 0.00006455 -0.00008024 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.012 0.28172650 -0.00000352 0.00000626 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.22582142 0.00001566 -0.00001397 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.013 0.22713253 0.00057710 -0.00066835 -0.00000039 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.013 0.23805110 -0.00005736 0.00007458 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.013 0.29638997 -0.00002972 0.00006107 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.013 0.25390506 -0.00027215 0.00035065 -0.00000010 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.013 0.25521616 0.00021438 -0.00024164 -0.00000005 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.013 0.26613474 -0.00000284 0.00000451 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.20356091 -0.00072891 0.00079951 -0.00000058 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.014 0.20487201 0.00051442 -0.00057180 -0.00000029 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.014 0.21579058 0.00000211 0.00000702 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.014 0.27412945 -0.00127135 0.00150135 -0.00000191 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.23164454 0.00011396 -0.00016654 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.014 0.23295564 0.00070156 -0.00082186 -0.00000058 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.014 0.24387422 -0.00007688 0.00010225 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.014 0.28336583 0.00077986 -0.00100276 -0.00000078 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.014 0.28467693 0.00054210 -0.00068267 -0.00000037 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.014 0.29559551 -0.00011120 0.00015926 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.18330196 -0.00041172 0.00039830 -0.00000016 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.015 0.18461306 0.00067155 -0.00068339 -0.00000046 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.015 0.19553163 -0.00004326 0.00005129 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.007 In1.015 0.25387050 -0.00037116 0.00049246 -0.00000018 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.21138559 -0.00017095 0.00015835 -0.00000003 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.015 0.21269670 -0.00016757 0.00022866 -0.00000004 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.015 0.22361527 0.00003179 -0.00004024 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.007 In1.015 0.28195414 -0.00008430 0.00015797 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.015 0.26310688 -0.00007849 0.00009148 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.015 0.26441798 -0.00065215 0.00082643 -0.00000054 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.015 0.27533656 0.00007137 -0.00009428 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.015 0.28988545 -0.00038509 0.00055019 -0.00000021 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.015 0.29119655 0.00062018 -0.00086829 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0.27709106 0.00002656 -0.00004705 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.013 0.27840216 -0.00003390 0.00005935 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.013 0.28932074 -0.00000043 -0.00000065 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.014 0.14824705 0.00013401 -0.00013485 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.014 0.14955816 -0.00118315 0.00104521 -0.00000124 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.014 0.16047673 0.00010905 -0.00010535 -0.00000001 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.014 0.21881560 -0.00060401 0.00063730 -0.00000038 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.014 0.17633069 0.00078927 -0.00078039 -0.00000062 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.014 0.17764179 0.00013674 -0.00013152 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.014 0.18856037 -0.00006558 0.00007248 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.014 0.24689924 0.00049190 -0.00055909 -0.00000028 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.014 0.22805198 0.00070446 -0.00082658 -0.00000058 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.014 0.22936308 0.00091700 -0.00106149 -0.00000097 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.014 0.24028165 -0.00013844 0.00016924 -0.00000002 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.014 0.29862052 0.00084216 -0.00102249 -0.00000086 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.014 0.25483054 -0.00007868 0.00009024 -0.00000001 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.014 0.25614165 -0.00077953 0.00095815 -0.00000075 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.014 0.26706022 0.00008501 -0.00011204 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.014 0.28327912 -0.00001289 0.00003925 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.014 0.28459022 0.00149760 -0.00189293 -0.00000283 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.014 0.29550880 -0.00014761 0.00019099 -0.00000003 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.014 0.29103495 -0.00072292 0.00095106 -0.00000069 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.014 0.29234606 0.00040724 -0.00055853 -0.00000023 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.014 0.29246512 0.00020898 -0.00029149 -0.00000006 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.014 0.29377622 -0.00046191 0.00057469 -0.00000027 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.12798811 0.00126343 -0.00098348 -0.00000124 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.015 0.12929921 -0.00053095 0.00041488 -0.00000022 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.015 0.14021778 -0.00003310 0.00002996 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.015 0.19855665 0.00035142 -0.00037854 -0.00000013 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.15607174 -0.00078887 0.00072423 -0.00000057 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.015 0.15738284 0.00015566 -0.00014411 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.015 0.16830142 0.00003615 -0.00003958 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.015 0.22664029 -0.00002546 0.00003641 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.20779303 -0.00168727 0.00184316 -0.00000311 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.015 0.20910413 0.00052824 -0.00058014 -0.00000031 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.015 0.22002270 0.00006447 -0.00008135 -0.00000001 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.015 0.27836157 -0.00012463 0.00012668 -0.00000002 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.015 0.23457159 0.00093862 -0.00110888 -0.00000104 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.015 0.23588270 -0.00039085 0.00045999 -0.00000018 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.015 0.24680127 -0.00002396 0.00003004 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.015 0.26302017 -0.00156587 0.00191002 -0.00000299 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.015 0.26433127 0.00054931 -0.00066679 -0.00000037 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.015 0.27524985 0.00005512 -0.00007528 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.015 0.27077601 -0.00139072 0.00174901 -0.00000243 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.015 0.27208711 0.00096036 -0.00121866 -0.00000117 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.015 0.28300568 -0.00000620 0.00000554 0.00000000 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.015 0.27220617 0.00093269 -0.00113341 -0.00000106 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.015 0.27351727 -0.00058713 0.00072610 -0.00000043 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.015 0.28443585 -0.00000356 -0.00000043 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.015 0.29459218 -0.00199220 0.00254262 -0.00000507 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.015 0.29590328 0.00063107 -0.00080277 -0.00000051 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.10808252 0.00020819 -0.00014993 -0.00000003 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.016 0.10939362 -0.00015463 0.00011108 -0.00000002 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.016 0.12031219 -0.00000233 0.00000275 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.016 0.17865106 0.00078757 -0.00074591 -0.00000059 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.13616615 0.00068507 -0.00055926 -0.00000038 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.016 0.13747726 -0.00034482 0.00028113 -0.00000010 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.016 0.14839583 -0.00000762 0.00000723 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.016 0.20673470 -0.00045156 0.00046483 -0.00000021 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.18788744 0.00044823 -0.00046062 -0.00000021 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.016 0.18919854 -0.00020297 0.00020978 -0.00000004 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.016 0.20011712 -0.00000492 0.00000544 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.016 0.25845599 -0.00082485 0.00095980 -0.00000079 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.21466601 -0.00004810 0.00004319 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.016 0.21597711 -0.00001569 0.00003380 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.016 0.22689568 0.00000111 -0.00000028 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.016 0.28523455 0.00046395 -0.00055359 -0.00000026 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.24311459 -0.00043061 0.00053191 -0.00000023 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.016 0.24442569 0.00018261 -0.00022070 -0.00000004 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.016 0.25534426 0.00001403 -0.00001912 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.25087042 0.00080057 -0.00098765 -0.00000079 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.016 0.25218152 0.00022826 -0.00030626 -0.00000007 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.016 0.26310009 -0.00007585 0.00009416 -0.00000001 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.016 0.25230058 -0.00025090 0.00031375 -0.00000008 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.016 0.25361169 -0.00018416 0.00024191 -0.00000004 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.016 0.26453026 0.00003399 -0.00003985 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.016 0.27468659 0.00119004 -0.00147470 -0.00000175 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.016 0.27599770 -0.00046943 0.00057572 -0.00000027 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.016 0.28691627 -0.00002350 0.00002797 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.016 0.29585894 -0.00062198 0.00080522 -0.00000050 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.016 0.29717004 -0.00012237 0.00017471 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.08016680 0.00062931 -0.00032746 -0.00000021 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.08147790 -0.00051552 0.00027265 -0.00000014 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.017 0.09239647 0.00000423 -0.00000521 0.00000000 VJAIP 1 Mu1.0004 Se2.014 In2.009 In1.017 0.15073534 0.00021567 -0.00019188 -0.00000004 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.10825043 -0.00000666 0.00000291 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.10956154 -0.00001357 0.00001030 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.12048011 0.00000451 -0.00000191 0.00000000 VJAIP 1 Mu1.0004 Se2.015 In2.009 In1.017 0.17881898 0.00000385 -0.00000031 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.15997172 -0.00072962 0.00066736 -0.00000049 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.16128283 0.00047815 -0.00044939 -0.00000021 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.17220140 0.00000509 -0.00000093 0.00000000 VJAIP 1 Mu1.0004 Se2.016 In2.009 In1.017 0.23054027 -0.00005557 0.00005195 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.18675029 0.00038951 -0.00040660 -0.00000016 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.18806139 -0.00034361 0.00036295 -0.00000012 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.19897996 0.00000524 -0.00001107 0.00000000 VJAIP 1 Mu1.0004 Se2.017 In2.009 In1.017 0.25731883 0.00010396 -0.00013363 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.21519887 -0.00096188 0.00107331 -0.00000103 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.21650997 0.00068008 -0.00076650 -0.00000052 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.22742854 0.00000228 0.00000430 0.00000000 VJAIP 1 Mu1.0004 Se2.018 In2.009 In1.017 0.28576741 -0.00026075 0.00032430 -0.00000008 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.22295470 -0.00054130 0.00063411 -0.00000034 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.22426580 0.00054788 -0.00065439 -0.00000036 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.23518437 -0.00002293 0.00002700 0.00000000 VJAIP 1 Mu1.0004 Se2.019 In2.009 In1.017 0.29352324 -0.00027815 0.00035192 -0.00000010 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.22438486 0.00072802 -0.00081668 -0.00000059 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.22569597 -0.00059953 0.00068648 -0.00000041 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.23661454 0.00001359 -0.00001489 0.00000000 VJAIP 1 Mu1.0004 Se2.020 In2.009 In1.017 0.29495341 0.00016935 -0.00020888 -0.00000004 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.24677087 -0.00043314 0.00051256 -0.00000022 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.24808198 0.00028562 -0.00034162 -0.00000010 VJAIP 1 Mu1.0003 Se2.021 In2.009 In1.017 0.25900055 0.00000546 0.00000003 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.26794322 0.00098705 -0.00122298 -0.00000121 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.26925432 -0.00078392 0.00098684 -0.00000077 VJAIP 1 Mu1.0003 Se2.022 In2.009 In1.017 0.28017289 0.00001295 -0.00001539 0.00000000 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.27659000 -0.00107458 0.00135818 -0.00000146 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.27790111 0.00085013 -0.00108418 -0.00000092 VJAIP 1 Mu1.0003 Se2.023 In2.009 In1.017 0.28881968 -0.00000692 0.00002042 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.28890727 -0.00004610 0.00006989 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.26900168 -0.00004347 0.00002670 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.29262021 -0.00006404 0.00008410 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.24108596 -0.00005168 0.00005739 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.26470449 -0.00005108 0.00007191 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.27837591 -0.00012904 0.00014750 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.29651848 0.00009191 -0.00013058 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.27056900 -0.00014616 0.00017903 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.29418753 0.00007048 -0.00012483 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.25497724 0.00042721 -0.00056245 -0.00000024 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.27859576 0.00009234 -0.00009737 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.29226718 -0.00008144 0.00014762 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.23271672 -0.00011478 0.00014390 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.25633524 -0.00009438 0.00014062 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.27000667 -0.00051148 0.00063126 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.28814923 0.00020576 -0.00027514 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.29820410 -0.00023929 0.00028367 -0.00000007 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.21245777 0.00013657 -0.00015850 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.28118207 0.00125890 -0.00164571 -0.00000207 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.23607630 0.00003545 -0.00005026 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.24974772 0.00036196 -0.00043156 -0.00000016 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.26789029 -0.00001034 0.00001780 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.27794515 -0.00001507 0.00002083 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.19255218 0.00026643 -0.00028973 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.26127648 0.00069916 -0.00094215 -0.00000066 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.21617071 0.00004700 -0.00005407 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.28489501 -0.00038120 0.00053490 -0.00000020 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.22984213 -0.00001800 0.00002402 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.29856643 0.00026547 -0.00033191 -0.00000009 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.24798470 -0.00026787 0.00032149 -0.00000009 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.25803957 0.00012183 -0.00013018 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.28587433 -0.00014888 0.00019390 -0.00000003 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0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.014 0.21918473 0.00048445 -0.00055961 -0.00000027 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.014 0.28790903 0.00039020 -0.00047813 -0.00000019 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.014 0.23228084 0.00021908 -0.00025926 -0.00000006 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.014 0.25356173 0.00011653 -0.00015148 -0.00000002 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.014 0.26871983 0.00123056 -0.00154542 -0.00000190 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.014 0.28005315 0.00013836 -0.00018712 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.014 0.28395856 -0.00206896 0.00265396 -0.00000549 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.014 0.28878913 0.00044435 -0.00056230 -0.00000025 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.015 0.09088755 -0.00000348 -0.00000018 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.15961185 -0.00031249 0.00029714 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.11450608 -0.00047993 0.00033877 -0.00000016 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.18323038 -0.00028332 0.00030660 -0.00000009 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.12817750 -0.00071503 0.00055122 -0.00000039 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.19690180 -0.00002810 0.00001034 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.14632007 0.00012241 -0.00010027 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.21504437 0.00029775 -0.00034198 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.15637494 0.00081102 -0.00074414 -0.00000060 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.22509924 0.00013999 -0.00014050 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.18420970 0.00016900 -0.00017053 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.25293400 0.00020120 -0.00025357 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.19892578 0.00069063 -0.00072614 -0.00000050 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.26765008 0.00071198 -0.00091069 -0.00000065 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.21202189 -0.00175748 0.00194027 -0.00000341 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.28074619 -0.00010922 0.00012708 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.23330279 -0.00002649 0.00004705 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.24846089 -0.00029455 0.00036571 -0.00000011 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.25979420 0.00117333 -0.00142102 -0.00000167 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.26369961 -0.00078907 0.00095086 -0.00000075 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.26853018 -0.00044011 0.00058119 -0.00000026 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.28384410 -0.00120568 0.00149898 -0.00000181 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.29583210 -0.00114889 0.00146790 -0.00000169 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.07098197 0.00000951 -0.00000478 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.13970627 0.00013182 -0.00011499 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.09460049 0.00019257 -0.00011515 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.16332479 -0.00001578 0.00000326 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.10827191 0.00096777 -0.00066364 -0.00000064 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.17699621 -0.00068248 0.00065786 -0.00000045 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.12641448 -0.00008618 0.00006259 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.19513878 -0.00006195 0.00007125 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.13646935 0.00028093 -0.00022813 -0.00000006 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.20519365 0.00031875 -0.00033408 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.16430411 0.00001835 -0.00001810 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.23302841 -0.00007212 0.00009103 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.016 0.17902020 -0.00036285 0.00036143 -0.00000013 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.016 0.24774449 -0.00002685 0.00005882 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.016 0.19211630 0.00076615 -0.00080117 -0.00000061 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.016 0.26084060 -0.00079917 0.00092888 -0.00000074 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.016 0.21339720 -0.00019407 0.00020058 -0.00000004 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.016 0.28212150 0.00009657 -0.00011344 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.016 0.22855530 0.00001815 -0.00002830 0.00000000 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.016 0.29727960 -0.00013838 0.00016766 -0.00000002 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.016 0.23988862 -0.00164021 0.00194749 -0.00000319 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.016 0.24379402 0.00076864 -0.00093105 -0.00000072 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.016 0.24862459 -0.00039227 0.00044820 -0.00000018 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.016 0.26393851 0.00030949 -0.00037106 -0.00000011 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.27592652 0.00024003 -0.00031069 -0.00000007 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.28055820 0.00028433 -0.00036987 -0.00000011 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.04306625 -0.00006447 0.00001787 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.11179055 -0.00015337 0.00011001 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.06668477 -0.00008074 0.00003331 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.13540907 -0.00020079 0.00017036 -0.00000003 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.08035619 -0.00025512 0.00012987 -0.00000003 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.14908049 -0.00023690 0.00018785 -0.00000004 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.09849876 0.00020289 -0.00012668 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.16722306 0.00015390 -0.00014917 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.10855363 0.00042519 -0.00028503 -0.00000012 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.17727793 0.00020279 -0.00018309 -0.00000004 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.13638839 0.00007847 -0.00006191 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.20511269 0.00011608 -0.00013113 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.15110448 0.00034070 -0.00029466 -0.00000010 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.21982877 0.00044077 -0.00050586 -0.00000022 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.16420058 -0.00076653 0.00072022 -0.00000055 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.23292488 -0.00036688 0.00039560 -0.00000015 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.18548148 0.00011342 -0.00011524 -0.00000001 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.25420578 -0.00001995 0.00002290 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.20063958 0.00015186 -0.00017075 -0.00000003 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.26936388 0.00010414 -0.00012282 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.21197290 0.00033990 -0.00036655 -0.00000012 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.28069720 0.00023644 -0.00027089 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.21587830 -0.00062618 0.00071089 -0.00000045 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.28460260 -0.00032126 0.00035925 -0.00000012 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.22070887 0.00005095 -0.00004884 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.28943317 0.00000484 0.00000929 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.23602279 -0.00038923 0.00044252 -0.00000017 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.24801080 -0.00036594 0.00043417 -0.00000016 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.25264248 -0.00026098 0.00030816 -0.00000008 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.27532963 0.00041207 -0.00050791 -0.00000021 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.29003177 -0.00012074 0.00016093 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.29679960 -0.00017017 0.00028635 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.28120783 -0.00010106 0.00016252 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.26561607 -0.00021713 0.00029715 -0.00000006 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.29369970 -0.00017205 0.00023957 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.25894732 0.00013687 -0.00017653 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.28703095 0.00014104 -0.00017893 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.24335555 -0.00019631 0.00022776 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.27143918 -0.00012121 0.00015120 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.22109503 -0.00004342 0.00006020 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.28981933 0.00079542 -0.00099640 -0.00000079 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.24917867 -0.00019715 0.00024507 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23868837 0.00041421 -0.00051741 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26677200 -0.00000070 -0.00002168 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.22309660 0.00024110 -0.00027427 -0.00000007 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.29182090 0.00020593 -0.00022605 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.25118024 0.00029397 -0.00035566 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.20083608 0.00018913 -0.00020423 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.26956038 0.00040433 -0.00049096 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.22891972 0.00037246 -0.00043731 -0.00000016 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.29764402 -0.00017949 0.00022965 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.28064101 0.00015622 -0.00020781 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.18057713 0.00035053 -0.00035207 -0.00000012 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.24930143 0.00013340 -0.00015685 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.20866077 -0.00031493 0.00036301 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.27738507 0.00003842 -0.00002643 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.26038206 -0.00074999 0.00092699 -0.00000070 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.28716062 0.00032030 -0.00043120 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.28377307 -0.00005438 0.00005625 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.21878278 -0.00010948 0.00013515 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.28750708 0.00035518 -0.00046546 -0.00000017 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.24686642 0.00005988 -0.00004895 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.29858770 -0.00000045 0.00002895 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.20319101 -0.00026797 0.00030261 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.27191531 0.00051525 -0.00060876 -0.00000031 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.23127465 -0.00036621 0.00044735 -0.00000016 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.29999895 0.00092313 -0.00113229 -0.00000105 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.28299594 -0.00030327 0.00040458 -0.00000012 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.18093050 -0.00038620 0.00039645 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.24965479 0.00068622 -0.00082142 -0.00000056 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.20901413 -0.00032448 0.00036320 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.27773843 0.00098683 -0.00119736 -0.00000118 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.26073542 0.00001641 -0.00002324 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.28751398 -0.00023527 0.00031899 -0.00000008 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.16067155 -0.00000178 -0.00000043 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.22939585 0.00013519 -0.00013467 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.18875518 0.00056068 -0.00059019 -0.00000033 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.25747948 -0.00016812 0.00020646 -0.00000003 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.24047647 0.00058973 -0.00070418 -0.00000042 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.26725504 -0.00016282 0.00020226 -0.00000003 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.29570361 -0.00006660 0.00010130 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.14076596 -0.00015759 0.00014032 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.20949026 0.00031962 -0.00034921 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.16884959 -0.00052286 0.00051486 -0.00000027 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.23757389 0.00072372 -0.00081279 -0.00000059 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.22057088 -0.00044676 0.00052619 -0.00000024 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.28929518 0.00044319 -0.00056707 -0.00000025 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.24734945 0.00004937 -0.00007060 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.27579803 0.00023266 -0.00030455 -0.00000007 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.28355386 -0.00018261 0.00023652 -0.00000004 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.28498402 -0.00001537 0.00002157 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.28008778 0.00007323 -0.00009022 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.25585735 -0.00004206 0.00005568 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.28394099 -0.00005334 0.00006850 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.19086706 0.00019781 -0.00021547 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.25959136 0.00033534 -0.00041611 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.21895070 0.00002735 -0.00003026 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.28767500 0.00006941 -0.00009465 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.27067199 0.00002613 -0.00004465 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.29745055 0.00002353 -0.00003036 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.17527529 0.00002400 -0.00001968 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.24399959 0.00031071 -0.00035428 -0.00000011 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.20335893 0.00002737 -0.00002273 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.27208323 0.00034640 -0.00040947 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.25508022 0.00008455 -0.00010544 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.28185878 -0.00003198 0.00003365 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.15301478 0.00000248 0.00000314 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.22173907 0.00047529 -0.00053408 -0.00000025 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.18109841 0.00005131 -0.00004831 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.24982271 0.00039481 -0.00045688 -0.00000018 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.23281970 0.00002595 -0.00002642 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.25959826 0.00000852 -0.00001136 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.28804684 0.00004179 -0.00006628 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.29580268 0.00000315 -0.00000859 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.29723284 -0.00000554 0.00000534 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.13275583 0.00026459 -0.00021497 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.20148013 0.00017060 -0.00017754 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.16083946 0.00002100 -0.00001625 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.22956376 0.00002584 -0.00001985 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.21256075 -0.00040522 0.00044778 -0.00000018 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.28128505 -0.00025509 0.00027896 -0.00000007 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.23933932 0.00017660 -0.00022162 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.26778789 -0.00043562 0.00053658 -0.00000023 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.27554373 -0.00033275 0.00041879 -0.00000014 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.27697389 0.00037980 -0.00046579 -0.00000018 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.29935990 -0.00022411 0.00028248 -0.00000006 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.11285024 -0.00007823 0.00005723 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.18157454 0.00022886 -0.00022442 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.14093387 0.00001611 -0.00000854 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.20965817 0.00036558 -0.00038688 -0.00000014 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.19265516 0.00022477 -0.00023420 -0.00000005 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.26137946 -0.00015730 0.00018240 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.21943373 -0.00005285 0.00005827 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.28815803 0.00004244 -0.00006293 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.24788231 0.00018400 -0.00022609 -0.00000004 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.25563814 0.00016062 -0.00019920 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.25706830 -0.00025775 0.00031232 -0.00000008 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.27945432 0.00013126 -0.00015830 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.08493452 0.00007343 -0.00003975 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.15365882 0.00016371 -0.00014580 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.11301816 0.00002931 -0.00001900 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.18174245 0.00010440 -0.00009522 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.16473944 -0.00012119 0.00011444 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.23346374 -0.00011841 0.00011430 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.19151801 0.00004531 -0.00005154 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.26024231 0.00005829 -0.00007751 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.21996659 -0.00013304 0.00014612 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.28869089 -0.00026454 0.00032464 -0.00000009 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.22772242 -0.00007883 0.00009129 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.29644672 -0.00011673 0.00014914 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.22915258 0.00012367 -0.00013807 -0.00000002 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.29787688 0.00014959 -0.00016430 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.25153860 -0.00001612 0.00001649 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.27271094 0.00020739 -0.00025415 -0.00000005 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.28135773 -0.00015377 0.00019484 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.26723192 -0.00043207 0.00058881 -0.00000025 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.29531555 -0.00008292 0.00017606 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.21638506 -0.00090696 0.00105694 -0.00000096 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.28510936 0.00226727 -0.00281031 -0.00000637 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.24446869 -0.00074062 0.00089608 -0.00000066 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.29618998 -0.00087481 0.00132983 -0.00000116 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.25182241 0.00114886 -0.00143400 -0.00000165 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27990605 0.00007132 -0.00016155 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.20097555 -0.00028321 0.00031249 -0.00000009 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.26969985 0.00107815 -0.00126352 -0.00000136 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.22905919 0.00016637 -0.00020525 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.29778349 0.00032305 -0.00029582 -0.00000010 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.28078048 0.00080373 -0.00113983 -0.00000092 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.18556605 0.00095793 -0.00095045 -0.00000091 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.25429035 -0.00025004 0.00036478 -0.00000009 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.21364968 -0.00062741 0.00078433 -0.00000049 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.28237398 0.00013044 -0.00006937 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.26537097 -0.00150970 0.00189498 -0.00000286 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.29214954 0.00094883 -0.00134799 -0.00000128 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.29379981 -0.00015457 0.00014410 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.21735031 0.00071028 -0.00082723 -0.00000059 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.28607461 0.00037190 -0.00050321 -0.00000019 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.24543394 -0.00000552 -0.00004635 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.29715523 -0.00034734 0.00054504 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.16650345 0.00006986 -0.00007298 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.23522775 -0.00012431 0.00017127 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.19458708 0.00041999 -0.00045662 -0.00000019 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.26331138 -0.00065739 0.00080141 -0.00000053 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.24630837 0.00064160 -0.00091698 -0.00000059 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.27308694 -0.00026540 0.00040407 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.15109394 0.00078944 -0.00068561 -0.00000054 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.21981824 -0.00035734 0.00041781 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17917758 -0.00050330 0.00055225 -0.00000028 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.24790188 0.00008112 -0.00009593 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.23089887 -0.00123081 0.00148550 -0.00000183 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.007 0.29962317 0.00016157 -0.00017931 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25767743 0.00075932 -0.00105466 -0.00000080 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.28612601 -0.00160250 0.00199085 -0.00000319 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.29388184 0.00074306 -0.00094405 -0.00000070 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.29531201 -0.00004304 0.00006744 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.11662184 0.00025832 -0.00017714 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.18534613 -0.00005716 0.00005241 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.14470547 -0.00027449 0.00024597 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.21342977 0.00012792 -0.00013691 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.19642676 -0.00061636 0.00071059 -0.00000044 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.26515106 0.00012912 -0.00018354 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.22320532 0.00021030 -0.00029302 -0.00000006 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.29192962 -0.00006590 0.00009301 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.25165390 -0.00058827 0.00067901 -0.00000040 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.25940974 0.00033636 -0.00040230 -0.00000014 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.26083990 0.00009626 -0.00010338 -0.00000001 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.28322591 -0.00012842 0.00014114 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.27295806 -0.00040468 0.00049246 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.19650856 0.00031329 -0.00032226 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.26523286 -0.00034277 0.00040839 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.22459220 -0.00013931 0.00014129 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.29331650 0.00002647 -0.00001559 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.27631349 -0.00027755 0.00034020 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.14566170 -0.00061679 0.00054627 -0.00000034 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.21438600 -0.00084257 0.00087869 -0.00000074 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.17374534 -0.00054135 0.00053530 -0.00000029 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.24246964 0.00057880 -0.00066529 -0.00000039 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.22546663 -0.00000631 0.00003234 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.29419093 0.00089800 -0.00109764 -0.00000099 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.25224519 -0.00020822 0.00024504 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.28069377 0.00102655 -0.00132388 -0.00000136 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.28844960 -0.00072960 0.00095745 -0.00000070 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.28987977 0.00036214 -0.00048740 -0.00000018 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.13025220 0.00094177 -0.00074129 -0.00000070 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.19897650 -0.00018658 0.00019692 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.15833583 -0.00089710 0.00082141 -0.00000074 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.22706013 -0.00000586 -0.00000993 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.21005712 -0.00180253 0.00197602 -0.00000356 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.27878142 0.00008065 -0.00008177 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.23683569 0.00066421 -0.00076656 -0.00000051 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.26528426 -0.00183657 0.00224785 -0.00000413 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.27304010 0.00162676 -0.00201555 -0.00000328 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.27447026 -0.00051098 0.00067881 -0.00000035 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.29685627 -0.00142576 0.00182332 -0.00000260 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.09578009 0.00059486 -0.00036226 -0.00000022 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.16450439 0.00008928 -0.00007132 -0.00000001 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.12386373 -0.00026876 0.00019806 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.19258802 -0.00013395 0.00012944 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.17558501 -0.00099050 0.00096524 -0.00000096 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.24430931 -0.00016177 0.00018689 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.20236358 0.00036917 -0.00038898 -0.00000014 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.27108788 0.00009026 -0.00009605 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.23081216 -0.00128611 0.00149142 -0.00000192 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.008 0.29953646 0.00000323 -0.00001998 0.00000000 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23856799 0.00108846 -0.00128400 -0.00000140 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23999816 -0.00002882 0.00006403 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.26238417 -0.00049035 0.00059139 -0.00000029 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.28355651 -0.00101061 0.00128476 -0.00000130 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.29220330 -0.00095729 0.00122246 -0.00000117 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.07493835 0.00152445 -0.00073451 -0.00000112 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.14366264 0.00006100 -0.00005519 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.10302198 -0.00095264 0.00061589 -0.00000059 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.17174628 0.00022168 -0.00020155 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.15474327 -0.00191584 0.00171735 -0.00000329 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.22346757 0.00033328 -0.00040858 -0.00000014 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.18152183 0.00111575 -0.00112248 -0.00000125 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.25024613 -0.00004654 0.00004037 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.20997041 -0.00211002 0.00229457 -0.00000484 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.27869471 -0.00013266 0.00014843 -0.00000002 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.21772625 0.00002555 -0.00000796 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.28645054 -0.00009963 0.00011899 -0.00000001 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.21915641 0.00054222 -0.00057689 -0.00000031 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.28788071 -0.00015961 0.00020033 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.24154242 -0.00195398 0.00229491 -0.00000448 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.26271477 0.00011668 -0.00014127 -0.00000002 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.27136155 -0.00237913 0.00295273 -0.00000702 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.24456801 -0.00008582 0.00010791 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.24587912 0.00002945 -0.00003882 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.013 In1.012 0.25679769 0.00000330 -0.00000381 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.26818654 -0.00011467 0.00010824 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.26949764 0.00001001 0.00001468 0.00000000 VJAIM 1 Mu1.0003 Se1.025 In1.013 In1.012 0.28041622 0.00000404 -0.00000614 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.28185796 -0.00026010 0.00037384 -0.00000010 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.28316906 -0.00055568 0.00075062 -0.00000042 VJAIM 1 Mu1.0003 Se1.026 In1.013 In1.012 0.29408764 0.00008235 -0.00011093 -0.00000001 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.28729779 0.00071197 -0.00091325 -0.00000065 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.011 0.28860889 -0.00037051 0.00048774 -0.00000018 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.011 0.29952746 -0.00000129 0.00000498 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.22230750 -0.00014768 0.00017337 -0.00000003 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.012 0.22361860 0.00010788 -0.00011831 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.012 0.23453717 -0.00000308 0.00000231 0.00000000 VJAIM 1 Mu1.0004 Se1.024 In1.014 In1.012 0.29287604 -0.00003461 0.00002774 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.24592602 -0.00004498 0.00004777 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.012 0.24723713 -0.00031024 0.00037478 -0.00000012 VJAIM 1 Mu1.0003 Se1.025 In1.014 In1.012 0.25815570 0.00003500 -0.00004365 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.012 0.25959744 0.00058344 -0.00071121 -0.00000041 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.012 0.26090855 -0.00066433 0.00081519 -0.00000054 VJAIM 1 Mu1.0003 Se1.026 In1.014 In1.012 0.27182712 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Mu2.0001 Se1.035 In2.009 In1.016 0.24379402 0.00026444 -0.00031885 -0.00000008 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.016 0.24862459 0.00075197 -0.00089326 -0.00000067 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.016 0.26393851 0.00055890 -0.00068881 -0.00000038 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.016 0.27592652 0.00054491 -0.00068670 -0.00000037 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.016 0.28055820 0.00032734 -0.00041004 -0.00000013 VJAIM 2 Mu2.0001 Se1.024 In2.009 In1.017 0.04306625 0.00010433 -0.00002909 0.00000000 VJAIM 2 Mu2.0002 Se1.024 In2.009 In1.017 0.11179055 -0.00003171 0.00002112 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.009 In1.017 0.06668477 -0.00000435 0.00000315 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.009 In1.017 0.13540907 -0.00011536 0.00008631 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.009 In1.017 0.08035619 -0.00013229 0.00006224 -0.00000001 VJAIM 2 Mu2.0002 Se1.026 In2.009 In1.017 0.14908049 -0.00048590 0.00040125 -0.00000019 VJAIM 2 Mu2.0001 Se1.027 In2.009 In1.017 0.09849876 -0.00027667 0.00016940 -0.00000005 VJAIM 2 Mu2.0002 Se1.027 In2.009 In1.017 0.16722306 0.00010448 -0.00009692 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.009 In1.017 0.10855363 -0.00034003 0.00022805 -0.00000008 VJAIM 2 Mu2.0002 Se1.028 In2.009 In1.017 0.17727793 0.00036087 -0.00034315 -0.00000012 VJAIM 2 Mu2.0001 Se1.029 In2.009 In1.017 0.13638839 -0.00009892 0.00007632 -0.00000001 VJAIM 2 Mu2.0002 Se1.029 In2.009 In1.017 0.20511269 0.00004139 -0.00004253 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.009 In1.017 0.15110448 -0.00029599 0.00025908 -0.00000008 VJAIM 2 Mu2.0002 Se1.030 In2.009 In1.017 0.21982877 0.00026608 -0.00028516 -0.00000008 VJAIM 2 Mu2.0001 Se1.031 In2.009 In1.017 0.16420058 0.00042292 -0.00040912 -0.00000017 VJAIM 2 Mu2.0002 Se1.031 In2.009 In1.017 0.23292488 -0.00071344 0.00079745 -0.00000057 VJAIM 2 Mu2.0001 Se1.032 In2.009 In1.017 0.18548148 -0.00018377 0.00017535 -0.00000003 VJAIM 2 Mu2.0002 Se1.032 In2.009 In1.017 0.25420578 0.00002978 -0.00002354 0.00000000 VJAIM 2 Mu2.0001 Se1.033 In2.009 In1.017 0.20063958 -0.00027732 0.00030508 -0.00000008 VJAIM 2 Mu2.0002 Se1.033 In2.009 In1.017 0.26936388 0.00002656 -0.00003807 0.00000000 VJAIM 2 Mu2.0001 Se1.034 In2.009 In1.017 0.21197290 0.00020957 -0.00021919 -0.00000005 VJAIM 2 Mu2.0002 Se1.034 In2.009 In1.017 0.28069720 0.00061652 -0.00073434 -0.00000045 VJAIM 2 Mu2.0001 Se1.035 In2.009 In1.017 0.21587830 0.00040413 -0.00047079 -0.00000019 VJAIM 2 Mu2.0002 Se1.035 In2.009 In1.017 0.28460260 -0.00056635 0.00068431 -0.00000039 VJAIM 2 Mu2.0001 Se1.036 In2.009 In1.017 0.22070887 -0.00014639 0.00017724 -0.00000003 VJAIM 2 Mu2.0002 Se1.036 In2.009 In1.017 0.28943317 0.00001031 -0.00002373 0.00000000 VJAIM 2 Mu2.0001 Se1.037 In2.009 In1.017 0.23602279 0.00012640 -0.00014787 -0.00000002 VJAIM 2 Mu2.0001 Se1.038 In2.009 In1.017 0.24801080 0.00016449 -0.00020119 -0.00000003 VJAIM 2 Mu2.0001 Se1.039 In2.009 In1.017 0.25264248 0.00016107 -0.00020549 -0.00000003 VJAIM 2 Mu2.0001 Se1.040 In2.009 In1.017 0.27532963 0.00003878 -0.00003892 0.00000000 VJAIM 2 Mu2.0001 Se1.041 In2.009 In1.017 0.29003177 -0.00029512 0.00035900 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.013 In1.012 0.28120783 0.00009247 -0.00009543 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.012 0.25894732 0.00030585 -0.00036603 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.012 0.28703095 0.00009638 -0.00009982 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.014 In1.013 0.24335555 -0.00013499 0.00017610 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In1.014 In1.013 0.27143918 -0.00012705 0.00017603 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23868837 -0.00024969 0.00029969 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26677200 -0.00007177 0.00008485 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.013 0.22309660 -0.00051767 0.00057860 -0.00000030 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.013 0.29182090 0.00022364 -0.00027721 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.013 0.25118024 -0.00029791 0.00034734 -0.00000010 VJAIM 2 Mu2.0001 Se2.014 In1.015 In1.014 0.20083608 -0.00061184 0.00065532 -0.00000040 VJAIM 2 Mu2.0002 Se2.014 In1.015 In1.014 0.26956038 0.00042929 -0.00050363 -0.00000022 VJAIM 2 Mu2.0001 Se2.015 In1.015 In1.014 0.22891972 -0.00039670 0.00044476 -0.00000018 VJAIM 2 Mu2.0002 Se2.015 In1.015 In1.014 0.29764402 -0.00042623 0.00052797 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In1.015 In1.014 0.28064101 0.00017247 -0.00020393 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.28377307 0.00008321 -0.00009787 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.21878278 0.00025404 -0.00028095 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.28750708 -0.00035529 0.00043042 -0.00000015 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.24686642 0.00010406 -0.00010315 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.29858770 0.00015474 -0.00020468 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.20319101 0.00025042 -0.00026980 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.27191531 -0.00019856 0.00023504 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.23127465 -0.00004265 0.00006538 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.29999895 0.00047506 -0.00058318 -0.00000028 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.28299594 -0.00004842 0.00006868 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.18093050 0.00036073 -0.00036173 -0.00000013 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.24965479 -0.00025025 0.00029781 -0.00000007 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.20901413 0.00022948 -0.00025439 -0.00000006 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.27773843 0.00038195 -0.00044651 -0.00000017 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.26073542 -0.00007582 0.00009159 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.28751398 0.00017706 -0.00021588 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.16067155 0.00043903 -0.00039859 -0.00000017 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.22939585 -0.00031979 0.00035704 -0.00000011 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.18875518 0.00049926 -0.00050662 -0.00000025 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.25747948 0.00043458 -0.00050856 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.24047647 -0.00007648 0.00009460 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.26725504 0.00013803 -0.00016793 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.29570361 -0.00063970 0.00081294 -0.00000052 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.28008778 -0.00011892 0.00013964 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.25585735 -0.00007503 0.00008937 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.28394099 -0.00007963 0.00009493 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.19086706 -0.00000162 -0.00000047 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.25959136 0.00001738 -0.00001834 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.21895070 0.00001601 -0.00000981 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.28767500 -0.00002496 0.00003048 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.27067199 -0.00010032 0.00011355 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.29745055 0.00009088 -0.00012055 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.17527529 -0.00020351 0.00019433 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.24399959 -0.00004054 0.00003982 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.20335893 -0.00019826 0.00021700 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.27208323 0.00004997 -0.00006970 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.25508022 0.00004484 -0.00005626 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.28185878 0.00002061 -0.00002893 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.15301478 -0.00023412 0.00020987 -0.00000005 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.22173907 0.00006823 -0.00007516 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.18109841 -0.00016340 0.00015663 -0.00000003 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.24982271 0.00002460 -0.00003286 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.23281970 0.00008517 -0.00009426 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.25959826 -0.00013677 0.00016876 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.28804684 0.00033324 -0.00042783 -0.00000014 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.29580268 0.00014236 -0.00018889 -0.00000003 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.29723284 -0.00013699 0.00017603 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.13275583 0.00014084 -0.00011279 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.20148013 -0.00020559 0.00021007 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.16083946 0.00027187 -0.00025149 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.22956376 0.00019823 -0.00022017 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.21256075 -0.00014065 0.00015921 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.28128505 0.00028370 -0.00033791 -0.00000010 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.23933932 0.00003436 -0.00004199 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.26778789 -0.00037609 0.00047258 -0.00000018 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.27554373 -0.00001153 0.00002220 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.27697389 0.00036089 -0.00045335 -0.00000016 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.29935990 0.00025167 -0.00032025 -0.00000008 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.11285024 -0.00023509 0.00016050 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.18157454 0.00011684 -0.00011567 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.14093387 -0.00034835 0.00029021 -0.00000010 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.20965817 -0.00012965 0.00012611 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.19265516 0.00012692 -0.00013663 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.26137946 -0.00064494 0.00075644 -0.00000049 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.21943373 -0.00005927 0.00006459 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.28815803 0.00019511 -0.00025058 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.24788231 0.00047674 -0.00057137 -0.00000027 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.25563814 0.00010156 -0.00012583 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.25706830 -0.00040441 0.00049716 -0.00000020 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.27945432 -0.00032077 0.00039750 -0.00000013 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.26723192 0.00087838 -0.00109116 -0.00000096 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.29531555 0.00050941 -0.00068155 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.25182241 -0.00062537 0.00078724 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.27990605 -0.00036162 0.00049050 -0.00000018 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.20097555 -0.00088334 0.00093595 -0.00000083 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.26969985 0.00086885 -0.00101242 -0.00000088 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.22905919 -0.00022452 0.00020833 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.29778349 0.00039870 -0.00047469 -0.00000019 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.28078048 -0.00042130 0.00060324 -0.00000025 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.29379981 0.00001264 0.00001703 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.21735031 -0.00053935 0.00063139 -0.00000034 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.28607461 0.00074274 -0.00092340 -0.00000069 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.24543394 -0.00043288 0.00054187 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.29715523 -0.00009714 0.00003895 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.16650345 -0.00058569 0.00054704 -0.00000032 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.23522775 0.00066662 -0.00071861 -0.00000048 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.19458708 0.00017711 -0.00022145 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.26331138 -0.00022213 0.00028411 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.24630837 -0.00022625 0.00028709 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.27308694 -0.00006174 0.00009280 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.15109394 -0.00011753 0.00010637 -0.00000001 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.21981824 0.00010645 -0.00010143 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17917758 -0.00009446 0.00007234 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.24790188 0.00018392 -0.00021795 -0.00000004 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.23089887 -0.00021743 0.00028947 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.008 In2.007 0.29962317 0.00014402 -0.00015309 -0.00000002 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25767743 -0.00023913 0.00030924 -0.00000007 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.28612601 0.00001454 -0.00002644 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.29388184 0.00037590 -0.00048000 -0.00000018 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.29531201 0.00052927 -0.00066781 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.27295806 0.00081782 -0.00103342 -0.00000085 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.19650856 -0.00023891 0.00028504 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.26523286 -0.00045530 0.00052368 -0.00000024 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.22459220 0.00001205 -0.00002885 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.29331650 0.00016161 -0.00019141 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.27631349 -0.00030592 0.00035979 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.14566170 0.00101805 -0.00085910 -0.00000087 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.21438600 -0.00147714 0.00155388 -0.00000230 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.17374534 0.00075531 -0.00072844 -0.00000055 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.24246964 0.00066648 -0.00074174 -0.00000049 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.22546663 -0.00024420 0.00026605 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.29419093 0.00144665 -0.00177275 -0.00000256 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.25224519 0.00051449 -0.00061207 -0.00000031 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.28069377 -0.00138214 0.00173033 -0.00000239 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.28844960 -0.00085994 0.00112280 -0.00000097 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.28987977 0.00034942 -0.00045051 -0.00000016 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.13025220 0.00071253 -0.00054864 -0.00000039 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.19897650 -0.00013752 0.00013894 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.15833583 0.00010907 -0.00010662 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.22706013 0.00005628 -0.00005895 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.21005712 0.00010971 -0.00011701 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.27878142 0.00023716 -0.00028789 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.23683569 0.00046901 -0.00053388 -0.00000025 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.26528426 -0.00055479 0.00067480 -0.00000037 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.27304010 -0.00030845 0.00038652 -0.00000012 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.27447026 0.00055868 -0.00069331 -0.00000039 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.29685627 -0.00000870 -0.00000418 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.09578009 0.00017998 -0.00010336 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.16450439 0.00023100 -0.00020366 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.12386373 -0.00023722 0.00017812 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.19258802 -0.00010067 0.00009729 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.17558501 0.00022159 -0.00021715 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.24430931 -0.00024077 0.00027415 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.20236358 0.00016470 -0.00016439 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.27108788 0.00015231 -0.00018517 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.23081216 0.00024693 -0.00029861 -0.00000007 VJAIM 2 Mu2.0002 Se2.018 In2.009 In2.008 0.29953646 -0.00028053 0.00033995 -0.00000010 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23856799 -0.00021427 0.00024886 -0.00000005 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.23999816 -0.00029576 0.00035830 -0.00000011 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.26238417 -0.00033397 0.00040490 -0.00000014 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.28355651 0.00072091 -0.00090390 -0.00000065 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.29220330 -0.00018339 0.00021694 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9968 1.9917 1.9910 1.9903 1.9896 1.9893 1.9889 1.9879 1.9873 1 FE1 1s 0.0330 0.4137 0.0183 0.0285 0.0210 0.0854 0.0217 0.0199 0.0054 0.0476 2 FE1 1s 0.0581 0.7266 0.0281 0.0536 0.0389 0.1580 0.0398 0.0351 0.0105 0.0881 3 FE1 1s 0.0365 0.4878 0.0188 0.0648 0.0355 0.1210 0.0308 0.0445 0.0064 0.0847 4 FE1 1s 0.0162 0.0169 0.0853 -0.0259 -0.0364 0.0042 0.0085 -0.0638 0.0275 0.0564 5 FE1 1s -0.0243 0.0152 -0.0595 -0.1046 0.0661 -0.1116 -0.0037 0.1330 -0.1055 -0.1370 6 FE1 1s 0.0060 -0.0086 0.0051 0.0162 0.0310 0.0200 -0.0057 -0.0229 -0.0173 0.0629 7 FE1 2px 0.0000 -0.0002 0.0068 -0.0100 0.0618 -0.0077 -0.0335 0.0019 0.0010 -0.0576 8 FE1 2px 0.0001 -0.0015 0.0450 -0.0657 0.4056 -0.0505 -0.2209 0.0125 0.0072 -0.3833 9 FE1 2px 0.0001 -0.0010 0.0229 -0.0307 0.2108 -0.0281 -0.1136 0.0071 0.0195 -0.2135 10 FE1 2px -0.0004 0.0012 -0.0031 -0.0002 0.0278 -0.0106 0.0063 0.0003 -0.0008 0.0044 11 FE1 2px -0.0007 0.0031 0.0092 -0.0394 0.1115 0.0025 -0.0874 0.0023 -0.0869 0.0853 12 FE1 2pz -0.0006 0.0019 -0.0673 -0.0705 -0.0070 -0.0010 0.0015 0.0043 0.0031 0.0326 13 FE1 2pz -0.0040 0.0121 -0.4440 -0.4657 -0.0463 -0.0067 0.0101 0.0288 0.0205 0.2184 14 FE1 2pz -0.0026 0.0010 -0.2419 -0.2386 -0.0196 0.0142 0.0102 0.0190 0.0130 0.1455 15 FE1 2pz -0.0114 0.0354 -0.0570 -0.1013 -0.0202 -0.0906 -0.0257 0.0383 -0.0198 -0.1959 16 FE1 2pz 0.0004 0.0303 -0.0102 -0.0640 -0.0755 -0.0571 -0.0012 -0.0239 0.0392 -0.1521 17 FE1 3d0 0.0077 -0.0811 0.5337 -0.4923 -0.0678 0.3397 0.1189 -0.0943 0.0428 0.0028 18 FE1 3d0 0.0046 -0.0285 0.2123 -0.1933 -0.0236 0.1371 0.0469 -0.0399 0.0150 0.0105 19 FE1 3d0 0.0196 -0.0190 0.0373 0.0272 -0.0444 0.0662 0.0309 -0.1029 0.0568 0.0684 20 FE1 3d1+ -0.0004 0.0051 -0.0320 0.0262 0.0148 -0.0184 -0.0229 0.0064 -0.0325 0.0137 21 FE1 3d1+ -0.0002 0.0020 -0.0108 0.0043 0.0264 -0.0063 -0.0244 0.0028 -0.0357 0.0218 22 FE1 3d1+ 0.0004 -0.0041 0.0206 -0.0332 0.1359 0.0200 -0.0995 0.0106 -0.0926 0.1299 23 FE1 3d2+ 0.0002 -0.0010 0.0053 -0.0031 -0.0132 0.0022 0.0111 -0.0019 0.0237 -0.0133 24 FE1 3d2+ -0.0003 -0.0003 0.0005 0.0022 -0.0219 -0.0002 0.0157 -0.0012 0.0253 -0.0203 25 FE1 3d2+ 0.0012 -0.0039 -0.0016 0.0189 -0.0141 0.0145 -0.0224 0.0056 0.0405 0.0113 26 FE1 4f0 -0.0001 -0.0001 -0.0021 -0.0012 0.0001 -0.0005 -0.0003 0.0000 -0.0004 0.0015 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0010 -0.0024 0.0003 0.0017 -0.0001 0.0005 0.0023 28 FE1 4f2+ 0.0000 0.0001 -0.0002 -0.0002 -0.0009 0.0000 0.0001 -0.0001 -0.0004 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0005 0.0003 0.0000 -0.0003 -0.0001 -0.0001 0.0000 0.0004 30 FE2 1s 0.4214 -0.0367 -0.0266 0.0044 0.0079 0.0292 0.0092 0.0691 -0.0002 -0.0342 31 FE2 1s 0.7499 -0.0650 -0.0531 0.0090 0.0153 0.0552 0.0175 0.1318 -0.0008 -0.0703 32 FE2 1s 0.4770 -0.0443 -0.0291 0.0056 0.0107 0.0466 0.0141 0.1144 0.0013 -0.0412 33 FE2 1s 0.0327 0.0075 0.0400 -0.0331 -0.0090 -0.0936 -0.0224 -0.0473 -0.0211 0.0104 34 FE2 1s 0.0139 -0.0149 0.0309 0.1014 -0.0768 0.1025 0.0036 -0.1323 0.1120 0.0910 35 FE2 1s -0.0008 0.0118 -0.0095 -0.0250 -0.0254 -0.0262 -0.0004 0.0027 0.0112 -0.0637 36 FE2 2px 0.0000 0.0000 0.0004 -0.0016 0.0226 -0.0226 0.0783 -0.0031 -0.0417 -0.0085 37 FE2 2px 0.0002 0.0000 0.0028 -0.0105 0.1487 -0.1491 0.5180 -0.0205 -0.2771 -0.0562 38 FE2 2px 0.0000 0.0000 0.0012 -0.0048 0.0751 -0.0763 0.2642 -0.0103 -0.1284 -0.0289 39 FE2 2px -0.0002 -0.0006 0.0065 -0.0128 0.0489 -0.0130 0.0250 0.0019 -0.0261 0.0266 40 FE2 2px 0.0007 0.0004 -0.0018 0.0020 0.0007 -0.0254 0.0977 -0.0074 -0.0490 -0.0310 41 FE2 2pz -0.0008 0.0004 0.0179 -0.0113 -0.0102 -0.0296 -0.0033 0.0834 -0.0010 0.0148 42 FE2 2pz -0.0047 0.0028 0.1171 -0.0736 -0.0673 -0.1960 -0.0220 0.5523 -0.0066 0.0989 43 FE2 2pz 0.0010 0.0001 0.0680 -0.0385 -0.0346 -0.1009 -0.0119 0.2650 -0.0033 0.0638 44 FE2 2pz -0.0291 0.0185 0.0205 -0.0644 -0.0218 -0.0642 -0.0142 0.1510 -0.0104 -0.1310 45 FE2 2pz -0.0175 0.0075 0.0017 -0.0088 -0.0251 -0.0018 0.0019 0.0711 0.0192 -0.0580 46 FE2 3d0 0.0018 -0.0034 0.0376 -0.0254 -0.0037 0.0194 0.0064 -0.0116 0.0023 0.0066 47 FE2 3d0 0.0022 0.0006 0.0179 -0.0132 -0.0047 0.0011 0.0005 -0.0101 0.0015 -0.0077 48 FE2 3d0 -0.0216 0.0198 0.0007 -0.0790 0.0053 -0.0458 -0.0061 0.0568 -0.0348 -0.1067 49 FE2 3d1+ -0.0001 0.0001 0.0001 -0.0005 0.0036 0.0016 -0.0141 0.0009 0.0360 0.0056 50 FE2 3d1+ 0.0002 0.0001 0.0005 -0.0012 0.0011 0.0050 -0.0240 0.0006 0.0350 0.0067 51 FE2 3d1+ -0.0007 -0.0016 0.0076 -0.0122 0.0359 0.0250 -0.1037 0.0136 0.0147 0.0570 52 FE2 3d2+ 0.0000 -0.0002 0.0011 -0.0008 -0.0009 0.0027 -0.0085 0.0002 0.0185 0.0054 53 FE2 3d2+ -0.0002 -0.0002 0.0011 -0.0013 0.0005 0.0046 -0.0170 0.0016 0.0173 0.0072 54 FE2 3d2+ 0.0024 0.0017 -0.0079 0.0144 -0.0694 -0.0028 0.0262 -0.0162 0.0655 -0.0532 55 FE2 4f0 0.0002 -0.0001 0.0007 -0.0005 -0.0001 0.0009 0.0000 -0.0002 0.0003 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0004 0.0009 -0.0002 0.0000 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0004 0.0010 -0.0004 0.0002 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0002 -0.0001 -0.0002 -0.0006 -0.0002 0.0005 0.0000 0.0002 59 H1 1s 0.0003 -0.0010 0.0169 -0.0145 0.0150 -0.0477 0.0112 -0.0251 0.0810 0.0345 60 H1 1s 0.0008 0.0005 0.0011 -0.0251 0.0449 -0.0101 0.0011 -0.0194 -0.0433 0.0226 61 H23 1s 0.0003 -0.0008 0.0261 -0.0194 -0.0447 -0.0611 -0.0396 -0.0479 -0.0839 0.0155 62 H23 1s 0.0029 0.0025 -0.0153 -0.0138 -0.0532 -0.0087 -0.0051 -0.0371 0.0411 -0.0563 63 O1 1s -0.0157 -0.0141 -0.0851 0.0291 -0.1049 0.2478 -0.0595 0.0610 -0.2827 -0.1286 64 O1 1s 0.0179 0.0177 0.0887 -0.0323 0.1679 -0.3078 0.0710 -0.0659 0.2916 0.1746 65 O1 2px -0.0080 -0.0074 -0.0182 -0.0063 -0.0128 0.0090 -0.0063 -0.0210 0.0350 0.0144 66 O1 2px -0.0090 -0.0085 -0.0061 -0.0041 -0.0369 0.0295 -0.0075 -0.0091 0.0390 0.0001 67 O1 2px -0.0008 -0.0025 0.0179 0.0074 -0.0658 0.0097 0.0010 0.0032 0.0847 -0.0219 68 O1 2pz -0.0082 0.0101 0.0099 0.0032 0.0214 -0.0060 -0.0447 -0.0103 0.0247 -0.0043 69 O1 2pz -0.0059 0.0079 0.0099 -0.0032 0.0274 -0.0032 -0.0535 -0.0088 0.0153 0.0051 70 O1 2pz 0.0224 -0.0241 0.0164 0.1018 -0.0744 0.0550 0.1054 -0.1145 0.0734 0.0644 71 O1 3d0 0.0001 0.0003 -0.0021 0.0011 0.0001 0.0013 -0.0002 0.0010 -0.0046 -0.0018 72 O1 3d1+ 0.0006 -0.0006 0.0002 0.0002 -0.0013 -0.0006 0.0038 -0.0002 0.0006 0.0014 73 O1 3d2+ 0.0006 0.0002 0.0049 -0.0023 0.0039 -0.0087 0.0026 -0.0026 0.0110 0.0051 74 O23 1s -0.0309 -0.0272 -0.1548 0.0156 0.2360 0.2924 0.1952 0.1169 0.2994 -0.0862 75 O23 1s 0.0371 0.0350 0.1496 0.0122 -0.3218 -0.3579 -0.2384 -0.1311 -0.3122 0.0711 76 O23 2px 0.0080 0.0069 0.0203 0.0036 0.0320 -0.0141 0.0212 0.0213 0.0209 0.0100 77 O23 2px 0.0089 0.0077 0.0066 0.0101 0.0061 -0.0212 0.0053 0.0090 0.0246 -0.0048 78 O23 2px 0.0036 0.0006 -0.0340 0.0471 -0.1360 0.0144 -0.0020 -0.0033 0.1707 -0.0932 79 O23 2py 0.0139 0.0105 0.0380 0.0115 -0.0384 0.0098 -0.0175 0.0346 0.0285 0.0051 80 O23 2py 0.0155 0.0139 0.0136 0.0118 -0.0505 -0.0165 -0.0294 0.0162 0.0218 -0.0165 81 O23 2py -0.0016 0.0022 -0.0308 0.0021 0.0398 -0.0003 -0.0142 0.0090 -0.0238 0.0049 82 O23 2pz -0.0160 0.0175 0.0288 0.0056 -0.0259 -0.0166 0.0361 -0.0311 -0.0280 -0.0152 83 O23 2pz -0.0126 0.0134 0.0248 0.0024 -0.0355 -0.0170 0.0502 -0.0275 -0.0154 -0.0311 84 O23 2pz 0.0448 -0.0582 0.0661 0.1598 0.0817 0.1832 -0.0842 -0.1983 0.0294 0.4040 85 O23 3d2- 0.0011 0.0004 0.0077 -0.0021 -0.0072 -0.0088 -0.0060 -0.0043 -0.0104 0.0031 86 O23 3d1- -0.0012 0.0012 -0.0012 0.0010 -0.0015 -0.0013 0.0040 -0.0001 0.0004 -0.0050 87 O23 3d0 0.0003 0.0005 -0.0039 0.0021 0.0015 0.0019 0.0009 0.0018 0.0046 -0.0010 88 O23 3d1+ -0.0007 0.0006 -0.0003 0.0005 0.0004 -0.0003 0.0000 0.0001 -0.0004 -0.0016 89 O23 3d2+ -0.0006 -0.0003 -0.0041 0.0010 0.0061 0.0047 0.0041 0.0024 0.0055 -0.0016 90 N12 1s 0.0018 0.0161 -0.0065 -0.0550 0.0281 -0.0346 -0.0320 -0.0144 -0.0365 -0.0301 91 N12 2px -0.0036 -0.0342 0.0111 0.1335 -0.0682 0.0797 0.0749 0.0331 0.0896 0.0708 92 N12 2px -0.0011 -0.0342 0.0096 0.1441 -0.1537 0.0793 0.1253 0.0128 0.1420 0.0035 93 N12 2py -0.0063 -0.0595 0.0195 0.2323 -0.1243 0.1388 0.1335 0.0572 0.1581 0.1190 94 N12 2py -0.0008 -0.0592 0.0302 0.2119 -0.1265 0.1427 0.1217 0.0293 0.1662 0.1185 95 N12 2pz -0.0049 -0.0499 0.0272 0.1766 -0.1037 0.1206 0.1114 0.0440 0.1301 0.0948 96 N12 2pz -0.0082 -0.0603 0.0214 0.2349 -0.0999 0.1338 0.1266 0.0671 0.1360 0.1373 97 N3 1s 0.0009 0.0082 -0.0109 -0.0087 -0.0520 -0.0197 0.0206 -0.0091 0.0345 -0.0670 98 N3 2px 0.0023 0.0198 -0.0233 -0.0301 -0.1393 -0.0492 0.0555 -0.0249 0.0927 -0.1824 99 N3 2px -0.0011 0.0141 -0.0301 0.0008 -0.1522 -0.0426 0.0676 -0.0038 0.1082 -0.1808 100 N3 2pz -0.0042 -0.0390 0.0569 0.0414 0.2768 0.1011 -0.1103 0.0452 -0.1864 0.3583 101 N3 2pz -0.0063 -0.0492 0.0656 0.0608 0.3425 0.1223 -0.1430 0.0636 -0.2264 0.4439 102 N45 1s 0.0132 -0.0009 -0.0024 0.0042 0.0092 -0.0085 0.0230 -0.0592 -0.0205 0.0187 103 N45 2px -0.0283 0.0024 0.0066 -0.0118 -0.0234 0.0195 -0.0549 0.1420 0.0494 -0.0488 104 N45 2px -0.0279 0.0036 0.0089 -0.0220 -0.0182 0.0320 -0.1208 0.1320 0.0633 -0.0281 105 N45 2py -0.0490 0.0041 0.0112 -0.0201 -0.0421 0.0352 -0.1015 0.2457 0.0899 -0.0842 106 N45 2py -0.0430 0.0076 0.0087 -0.0288 -0.0506 0.0199 -0.0793 0.1967 0.0848 -0.0966 107 N45 2pz 0.0397 -0.0033 -0.0098 0.0166 0.0347 -0.0301 0.0836 -0.1968 -0.0740 0.0674 108 N45 2pz 0.0442 -0.0029 -0.0082 0.0140 0.0326 -0.0234 0.0991 -0.2438 -0.0794 0.0694 109 N6 1s 0.0064 -0.0005 -0.0013 0.0029 -0.0063 0.0073 -0.0284 -0.0276 0.0210 0.0143 110 N6 2px 0.0277 -0.0023 -0.0072 0.0159 -0.0331 0.0369 -0.1388 -0.1321 0.1048 0.0702 111 N6 2px 0.0254 -0.0042 -0.0074 0.0249 -0.0448 0.0482 -0.1540 -0.1121 0.1244 0.0704 112 N6 2pz 0.0193 -0.0016 -0.0055 0.0114 -0.0243 0.0260 -0.0995 -0.0908 0.0751 0.0485 113 N6 2pz 0.0212 -0.0019 -0.0028 0.0069 -0.0135 0.0341 -0.1171 -0.1072 0.0730 0.0651 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9849 1.9732 1.9726 1.9705 1.9691 1.9665 1.0103 1.0067 1 FE1 1s -0.0496 0.0078 -0.0008 0.0047 -0.0514 -0.0023 -0.0221 -0.0004 -0.0018 -0.0006 2 FE1 1s -0.0925 0.0086 -0.0009 0.0093 -0.1049 -0.0047 -0.0427 -0.0010 -0.0041 -0.0015 3 FE1 1s -0.0839 0.0357 -0.0038 0.0085 -0.0769 -0.0048 -0.0522 -0.0004 -0.0036 -0.0009 4 FE1 1s -0.0913 -0.0286 0.0181 -0.0293 0.0958 0.0168 0.1624 0.0004 0.0137 -0.0063 5 FE1 1s 0.2497 0.0714 -0.1413 0.0478 -0.1876 -0.0247 -0.3728 0.0161 -0.0135 0.0487 6 FE1 1s -0.0254 -0.0427 -0.0051 0.0060 0.0007 0.0019 0.0163 0.0048 0.0032 0.0062 7 FE1 2px -0.0612 0.0001 -0.0002 0.0073 0.0003 0.0134 -0.0012 0.0064 0.0005 0.0003 8 FE1 2px -0.4068 0.0008 -0.0012 0.0500 0.0018 0.0922 -0.0085 0.0441 0.0038 0.0019 9 FE1 2px -0.2284 0.0010 0.0024 0.0175 0.0001 0.0443 -0.0047 0.0170 -0.0029 -0.0042 10 FE1 2px 0.0071 -0.0016 -0.0287 0.0015 0.0048 -0.0574 0.0134 -0.0725 -0.0246 0.0136 11 FE1 2px 0.1168 -0.0016 0.0571 0.0216 0.0006 -0.0048 0.0027 0.0108 0.0211 0.0151 12 FE1 2pz -0.0345 0.0136 -0.0007 -0.0012 0.0162 0.0006 0.0033 0.0001 -0.0004 -0.0002 13 FE1 2pz -0.2310 0.0920 -0.0049 -0.0080 0.1116 0.0038 0.0225 0.0008 -0.0028 -0.0015 14 FE1 2pz -0.1517 0.0543 -0.0036 -0.0045 0.0598 0.0025 0.0222 0.0008 -0.0002 0.0002 15 FE1 2pz 0.2056 0.0402 -0.0014 0.0181 -0.0473 -0.0141 -0.1519 -0.0035 -0.0024 -0.0003 16 FE1 2pz 0.0726 -0.0087 0.0312 -0.0119 0.0234 -0.0011 0.0265 -0.0094 -0.0026 -0.0176 17 FE1 3d0 -0.0499 0.0197 -0.0038 -0.0049 -0.0531 -0.0068 0.0438 -0.0064 -0.0220 -0.0052 18 FE1 3d0 -0.0247 -0.0018 -0.0022 -0.0021 -0.0201 -0.0012 0.0243 -0.0017 -0.0042 0.0015 19 FE1 3d0 -0.1530 -0.1220 0.0290 -0.0186 0.0172 0.0075 0.1383 -0.0063 -0.0043 -0.0157 20 FE1 3d1+ 0.0200 -0.0014 0.0026 0.0321 0.0057 0.0489 -0.0086 0.0156 -0.6093 -0.1304 21 FE1 3d1+ 0.0273 -0.0014 0.0032 0.0229 0.0027 0.0246 -0.0041 0.0184 -0.1936 -0.0388 22 FE1 3d1+ 0.1133 0.0133 0.0783 0.0027 -0.0027 0.0329 -0.0177 0.0524 0.0653 0.0258 23 FE1 3d2+ -0.0131 -0.0002 -0.0011 0.0177 0.0007 -0.0465 0.0048 -0.0231 -0.1200 0.6141 24 FE1 3d2+ -0.0189 -0.0005 -0.0054 0.0165 0.0005 -0.0279 0.0039 -0.0172 -0.0422 0.1852 25 FE1 3d2+ -0.0236 0.0112 0.0908 -0.0335 -0.0014 -0.0137 -0.0091 -0.0038 -0.0037 -0.0402 26 FE1 4f0 -0.0002 0.0006 0.0000 0.0000 0.0006 0.0002 0.0015 0.0001 0.0002 0.0001 27 FE1 4f1+ 0.0024 0.0000 0.0000 -0.0010 -0.0001 -0.0013 0.0000 0.0007 0.0001 -0.0003 28 FE1 4f2+ -0.0001 -0.0001 0.0000 -0.0011 -0.0001 0.0020 -0.0002 0.0003 0.0002 0.0004 29 FE1 4f3+ -0.0003 0.0004 0.0000 -0.0001 0.0008 0.0001 0.0013 0.0001 0.0000 0.0001 30 FE2 1s 0.0304 0.0673 -0.0022 0.0022 -0.0314 0.0040 0.0613 0.0027 0.0005 0.0001 31 FE2 1s 0.0627 0.1294 -0.0051 0.0046 -0.0669 0.0086 0.1297 0.0058 0.0008 0.0002 32 FE2 1s 0.0362 0.1255 -0.0006 0.0030 -0.0424 0.0062 0.1002 0.0046 0.0023 -0.0001 33 FE2 1s 0.0172 -0.0281 -0.0211 0.0029 0.0613 -0.0222 -0.3617 -0.0143 -0.0123 0.0028 34 FE2 1s -0.2202 -0.0730 0.1442 -0.0402 0.1438 0.0251 0.4365 -0.0146 0.0098 -0.0493 35 FE2 1s 0.0377 0.0076 0.0072 -0.0077 0.0018 -0.0011 -0.0212 -0.0044 -0.0006 -0.0050 36 FE2 2px -0.0105 0.0021 0.0593 0.0083 0.0006 0.0010 0.0007 -0.0170 -0.0006 0.0009 37 FE2 2px -0.0702 0.0139 0.3994 0.0572 0.0041 0.0069 0.0050 -0.1181 -0.0046 0.0063 38 FE2 2px -0.0357 0.0075 0.2146 0.0181 0.0014 0.0050 0.0025 -0.0406 0.0035 -0.0064 39 FE2 2px 0.0293 0.0006 -0.0719 -0.0424 -0.0059 0.0283 -0.0169 0.1318 0.0249 0.0064 40 FE2 2px -0.0302 -0.0127 -0.2340 0.0254 0.0024 -0.0230 0.0046 -0.0130 -0.0234 0.0353 41 FE2 2pz -0.0125 -0.0614 0.0022 0.0007 -0.0126 0.0010 0.0146 0.0006 -0.0001 0.0000 42 FE2 2pz -0.0831 -0.4128 0.0149 0.0047 -0.0869 0.0067 0.1012 0.0039 -0.0004 -0.0003 43 FE2 2pz -0.0542 -0.2317 0.0080 0.0013 -0.0334 0.0037 0.0512 0.0020 0.0011 0.0010 44 FE2 2pz 0.1378 0.2609 -0.0020 0.0144 0.0301 -0.0165 -0.2000 -0.0062 -0.0059 -0.0056 45 FE2 2pz 0.0277 0.1310 0.0220 -0.0168 0.0206 0.0038 0.0269 -0.0068 0.0028 -0.0093 46 FE2 3d0 -0.0083 -0.0013 -0.0005 -0.0025 0.0405 0.0043 0.0545 0.0023 -0.1778 -0.1377 47 FE2 3d0 0.0053 -0.0043 0.0025 -0.0031 0.0246 0.0023 0.0188 0.0005 -0.0428 -0.0340 48 FE2 3d0 0.1374 0.0836 -0.0458 0.0441 -0.0096 -0.0127 -0.0403 0.0071 -0.0043 0.0189 49 FE2 3d1+ 0.0076 0.0024 0.0673 -0.0605 -0.0043 -0.0170 -0.0029 0.0959 -0.5488 0.3324 50 FE2 3d1+ 0.0089 0.0023 0.0808 -0.0420 -0.0031 -0.0034 -0.0021 0.0563 -0.1206 0.0656 51 FE2 3d1+ 0.0570 0.0213 0.2034 -0.0468 -0.0066 0.0268 -0.0226 0.0553 0.0607 -0.0389 52 FE2 3d2+ 0.0058 0.0014 0.0419 0.0404 0.0034 -0.0081 -0.0007 0.0983 0.2921 0.5370 53 FE2 3d2+ 0.0084 0.0036 0.0523 0.0285 0.0021 -0.0031 -0.0016 0.0596 0.0729 0.1144 54 FE2 3d2+ -0.0525 -0.0202 0.0292 -0.0080 0.0018 -0.0001 0.0126 0.0500 -0.0121 -0.0486 55 FE2 4f0 0.0000 -0.0007 0.0008 -0.0002 0.0003 0.0002 0.0022 0.0002 0.0002 0.0000 56 FE2 4f1+ -0.0001 -0.0003 -0.0008 -0.0007 0.0000 -0.0017 0.0002 0.0001 0.0005 -0.0004 57 FE2 4f2+ 0.0000 -0.0006 -0.0010 0.0014 0.0001 -0.0011 0.0001 0.0022 -0.0003 -0.0009 58 FE2 4f3+ -0.0001 0.0005 0.0000 0.0000 -0.0001 -0.0002 -0.0021 -0.0001 0.0000 0.0000 59 H1 1s 0.0086 0.0205 0.0023 0.0607 -0.1229 0.1631 0.0296 -0.0814 0.0006 0.0197 60 H1 1s 0.0450 -0.0280 -0.0643 0.0333 -0.0510 0.0630 0.0226 -0.0369 0.0060 0.0409 61 H23 1s -0.0482 0.0424 -0.0034 -0.0357 -0.2490 -0.1594 0.0846 0.0860 -0.0070 -0.0249 62 H23 1s -0.0137 -0.0468 0.0629 -0.0218 -0.1063 -0.0617 0.0392 0.0397 -0.0079 -0.0413 63 O1 1s -0.0196 -0.0886 0.0184 -0.0118 -0.0005 0.0500 0.0019 -0.0306 0.0055 0.0488 64 O1 1s 0.0518 0.1010 -0.0726 0.0484 0.0130 -0.1068 0.0008 0.0468 -0.0161 -0.0728 65 O1 2px 0.0122 0.0032 0.0087 0.1273 -0.2568 0.3473 0.0650 -0.1781 -0.0021 0.0557 66 O1 2px -0.0125 0.0171 0.0393 0.1011 -0.2044 0.2932 0.0533 -0.1493 0.0030 0.0582 67 O1 2px -0.0524 0.0302 0.0874 0.0086 -0.0159 0.0575 -0.0069 -0.0264 0.0045 -0.0041 68 O1 2pz 0.0104 0.0160 0.0175 -0.0198 0.1034 -0.1990 0.3340 -0.3900 -0.0251 0.0279 69 O1 2pz 0.0229 0.0128 0.0367 -0.0239 0.0854 -0.1616 0.2641 -0.3152 -0.0245 0.0176 70 O1 2pz -0.2543 -0.1363 -0.1050 -0.0137 0.0658 -0.0367 0.2057 -0.0608 -0.0414 -0.0082 71 O1 3d0 -0.0001 -0.0013 -0.0009 -0.0019 0.0050 -0.0074 -0.0037 0.0069 -0.0002 -0.0004 72 O1 3d1+ -0.0030 -0.0012 -0.0031 -0.0005 0.0012 -0.0025 -0.0014 0.0010 -0.0025 0.0002 73 O1 3d2+ 0.0010 0.0034 -0.0011 0.0050 -0.0072 0.0099 0.0015 -0.0047 0.0000 0.0021 74 O23 1s 0.1825 -0.1848 -0.0103 0.0087 0.0037 -0.0493 0.0108 0.0298 -0.0084 -0.0510 75 O23 1s -0.2373 0.2110 0.0621 -0.0420 0.0129 0.1041 -0.0213 -0.0448 0.0222 0.0792 76 O23 2px 0.0152 -0.0024 -0.0142 -0.6288 0.2089 0.3717 -0.1096 -0.1941 0.0269 0.0970 77 O23 2px 0.0043 -0.0134 0.0212 -0.5224 0.1647 0.3178 -0.0886 -0.1633 0.0247 0.0897 78 O23 2px -0.0878 -0.0168 0.2057 -0.1462 0.0013 0.0791 -0.0233 -0.0159 -0.0011 -0.0611 79 O23 2py 0.0121 -0.0054 0.0185 0.4496 0.4809 0.1780 -0.1466 -0.1045 -0.0042 0.0194 80 O23 2py 0.0169 -0.0230 0.0372 0.3683 0.3817 0.1491 -0.1279 -0.0849 0.0067 0.0278 81 O23 2py 0.0550 -0.0267 -0.0119 0.0810 0.0298 0.0249 -0.0057 -0.0183 0.0148 0.0359 82 O23 2pz 0.0109 0.0288 -0.0190 -0.0136 0.1994 0.2712 0.5759 0.4225 0.0451 -0.0094 83 O23 2pz -0.0013 0.0218 -0.0398 -0.0098 0.1676 0.2213 0.4601 0.3403 0.0392 -0.0030 84 O23 2pz -0.2860 -0.2260 0.2396 -0.0405 0.1295 0.0791 0.3681 0.0553 0.0530 -0.0292 85 O23 3d2- -0.0065 0.0062 0.0006 -0.0017 -0.0124 -0.0098 0.0040 0.0051 -0.0002 -0.0030 86 O23 3d1- 0.0027 0.0015 -0.0032 -0.0025 -0.0024 -0.0014 0.0029 0.0005 -0.0031 0.0005 87 O23 3d0 0.0027 -0.0025 0.0010 0.0013 0.0098 0.0064 -0.0083 -0.0075 0.0006 0.0007 88 O23 3d1+ 0.0021 0.0014 -0.0008 0.0038 -0.0007 -0.0021 0.0024 0.0017 0.0000 -0.0009 89 O23 3d2+ 0.0035 -0.0036 -0.0007 0.0023 0.0077 0.0025 -0.0022 -0.0013 0.0010 -0.0003 90 N12 1s 0.0950 -0.0256 0.0048 0.0063 -0.0071 0.0019 -0.0119 0.0041 0.0044 0.0038 91 N12 2px -0.2312 0.0591 -0.0092 -0.0140 0.0190 -0.0074 0.0302 -0.0131 -0.0190 -0.0096 92 N12 2px -0.3007 0.0368 -0.0333 -0.0162 0.0235 0.0046 0.0482 -0.0146 -0.0398 -0.0339 93 N12 2py -0.4056 0.1026 -0.0165 -0.0271 0.0326 -0.0057 0.0518 -0.0149 -0.0204 -0.0270 94 N12 2py -0.3986 0.0703 0.0143 -0.0329 0.0380 -0.0115 0.0697 -0.0189 -0.0367 -0.0460 95 N12 2pz -0.3301 0.0828 -0.0132 -0.0187 0.0224 -0.0062 0.0402 -0.0123 -0.0213 -0.0181 96 N12 2pz -0.3893 0.1161 -0.0320 -0.0229 0.0471 -0.0074 0.0615 -0.0212 -0.0389 -0.0317 97 N3 1s -0.0076 -0.0133 -0.0025 -0.0065 -0.0041 -0.0034 -0.0054 -0.0055 -0.0054 -0.0053 98 N3 2px -0.0194 -0.0350 -0.0054 -0.0180 -0.0123 -0.0087 -0.0143 -0.0146 -0.0105 -0.0149 99 N3 2px -0.0535 -0.0082 -0.0076 -0.0187 -0.0146 -0.0093 -0.0271 -0.0158 -0.0319 -0.0337 100 N3 2pz 0.0486 0.0665 0.0110 0.0340 0.0223 0.0175 0.0296 0.0284 0.0354 0.0373 101 N3 2pz 0.0600 0.0920 0.0276 0.0433 0.0349 0.0244 0.0369 0.0446 0.0641 0.0625 102 N45 1s -0.0236 -0.0845 -0.0656 0.0077 0.0041 -0.0014 0.0160 -0.0080 -0.0050 0.0094 103 N45 2px 0.0597 0.2096 0.1621 -0.0154 -0.0083 0.0050 -0.0420 0.0250 0.0180 -0.0260 104 N45 2px 0.0873 0.1921 0.2904 -0.0288 -0.0098 0.0075 -0.0484 0.0063 0.0357 -0.0458 105 N45 2py 0.1036 0.3626 0.2945 -0.0328 -0.0148 0.0041 -0.0721 0.0292 0.0231 -0.0495 106 N45 2py 0.0941 0.2862 0.2436 -0.0148 -0.0105 0.0050 -0.0645 0.0468 0.0222 -0.0561 107 N45 2pz -0.0835 -0.2912 -0.2426 0.0223 0.0106 -0.0033 0.0509 -0.0262 -0.0209 0.0409 108 N45 2pz -0.0996 -0.3558 -0.2800 0.0610 0.0227 -0.0145 0.1446 -0.0282 -0.0363 0.0600 109 N6 1s -0.0059 -0.0380 0.0712 -0.0083 0.0011 0.0031 0.0069 0.0090 0.0062 -0.0089 110 N6 2px -0.0329 -0.1877 0.3597 -0.0398 0.0039 0.0151 0.0364 0.0419 0.0333 -0.0534 111 N6 2px -0.0399 -0.1552 0.4125 -0.0453 0.0030 0.0201 0.0396 0.0458 0.0465 -0.0801 112 N6 2pz -0.0224 -0.1292 0.2575 -0.0245 0.0024 0.0086 0.0214 0.0282 0.0256 -0.0375 113 N6 2pz -0.0141 -0.1510 0.2863 -0.0316 0.0042 0.0188 0.0533 0.0384 0.0375 -0.0512 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0029 0.9987 0.9951 0.0252 0.0218 0.0212 0.0191 0.0181 0.0174 0.0129 1 FE1 1s -0.0027 -0.0002 -0.0007 0.0175 -0.1137 -0.0134 0.0021 -0.0024 -0.0362 0.0569 2 FE1 1s -0.0050 0.0000 -0.0023 0.0461 -0.3016 -0.0361 0.0046 -0.0051 -0.0851 0.1769 3 FE1 1s -0.0109 -0.0022 0.0018 0.0225 -0.0961 -0.0098 0.0053 -0.0063 -0.0741 -0.0343 4 FE1 1s 0.0391 0.0055 -0.0134 -0.1531 0.6772 0.1146 -0.0275 0.0214 0.3700 -0.2528 5 FE1 1s 0.0205 0.0107 0.0394 1.0123 -0.9698 -0.1853 0.0111 0.0604 -0.4132 -0.2194 6 FE1 1s 0.0062 -0.0028 0.0047 0.0113 -0.0316 -0.0107 -0.0017 0.0093 -0.0042 -0.0077 7 FE1 2px 0.0003 -0.0008 0.0013 -0.0004 0.0007 -0.0083 -0.0070 0.0175 -0.0022 -0.0010 8 FE1 2px 0.0020 -0.0056 0.0098 -0.0030 0.0053 -0.0668 -0.0575 0.1436 -0.0189 -0.0093 9 FE1 2px 0.0009 0.0018 -0.0021 0.0023 -0.0010 0.0225 0.0030 -0.0327 0.0073 0.0051 10 FE1 2px -0.0061 0.0353 -0.0073 -0.0088 0.0040 0.0143 0.1698 -0.3855 0.0441 0.0201 11 FE1 2px -0.0031 -0.0287 0.0177 -0.0123 0.0060 -0.0571 -0.0098 0.0065 -0.0068 -0.0047 12 FE1 2pz -0.0003 0.0001 -0.0002 0.0049 0.0135 0.0010 0.0001 0.0004 0.0050 -0.0075 13 FE1 2pz -0.0017 0.0009 -0.0019 0.0385 0.1109 0.0085 0.0005 0.0033 0.0417 -0.0642 14 FE1 2pz 0.0015 0.0007 -0.0005 -0.0168 0.0017 0.0012 -0.0011 -0.0002 -0.0010 0.0317 15 FE1 2pz -0.0445 -0.0098 0.0185 0.0869 -0.2158 -0.0538 0.0144 -0.0149 -0.1733 0.0177 16 FE1 2pz -0.0180 0.0023 -0.0100 -0.1798 0.1714 0.0313 0.0013 -0.0183 0.0838 0.0872 17 FE1 3d0 0.0788 0.0295 -0.0536 -0.1605 -0.0589 0.0200 0.0293 -0.0437 -0.4256 -0.3935 18 FE1 3d0 0.0367 0.0097 -0.0184 0.1265 0.0602 -0.0179 -0.0400 0.0565 0.5740 0.6249 19 FE1 3d0 0.0150 0.0111 -0.0244 -0.1808 0.1294 0.0417 -0.0075 -0.0118 0.2172 0.1533 20 FE1 3d1+ 0.0053 0.1351 -0.6086 0.0066 0.0012 0.0653 -0.0424 -0.0227 0.0258 0.0267 21 FE1 3d1+ 0.0023 0.0364 -0.1911 -0.0092 -0.0026 -0.0302 0.0617 0.0092 -0.0333 -0.0445 22 FE1 3d1+ 0.0029 -0.0819 0.0372 0.0256 -0.0063 0.0116 -0.0973 0.1920 -0.0213 -0.0097 23 FE1 3d2+ -0.0076 -0.6128 -0.1216 0.0022 -0.0065 0.0812 -0.0193 0.0332 -0.0077 -0.0076 24 FE1 3d2+ -0.0024 -0.1788 -0.0389 -0.0023 0.0053 -0.0615 -0.0036 -0.0109 0.0096 0.0152 25 FE1 3d2+ 0.0008 -0.0056 -0.0376 0.0189 -0.0022 0.0304 0.0317 -0.0524 -0.0072 -0.0287 26 FE1 4f0 0.0006 0.0000 0.0000 -0.0074 -0.0072 -0.0002 -0.0003 0.0001 -0.0024 0.0050 27 FE1 4f1+ 0.0000 0.0000 0.0001 0.0005 -0.0002 0.0026 -0.0018 0.0058 -0.0005 -0.0002 28 FE1 4f2+ 0.0000 -0.0003 0.0002 0.0001 -0.0003 0.0049 -0.0006 -0.0010 0.0002 -0.0001 29 FE1 4f3+ 0.0002 0.0000 -0.0001 -0.0019 0.0004 0.0002 -0.0001 0.0001 0.0008 -0.0020 30 FE2 1s 0.0020 0.0000 -0.0005 -0.1399 -0.0163 0.0074 -0.0020 0.0001 -0.0023 0.0723 31 FE2 1s 0.0038 0.0000 -0.0007 -0.3762 -0.0423 0.0211 -0.0051 -0.0006 -0.0111 0.2021 32 FE2 1s 0.0077 0.0000 -0.0024 -0.1256 -0.0153 0.0032 -0.0030 0.0038 0.0237 0.0612 33 FE2 1s -0.0545 -0.0055 0.0208 1.3163 0.0419 -0.0843 0.0254 -0.0160 -0.1569 -0.8353 34 FE2 1s -0.0195 -0.0065 -0.0438 -1.3180 0.8878 0.1787 -0.0098 -0.0606 0.4057 0.5004 35 FE2 1s -0.0047 0.0005 -0.0034 0.0001 0.0223 0.0148 0.0005 -0.0093 -0.0072 -0.0102 36 FE2 2px 0.0000 0.0016 0.0013 -0.0008 0.0017 -0.0171 0.0047 -0.0208 0.0018 -0.0004 37 FE2 2px -0.0003 0.0117 0.0093 -0.0063 0.0139 -0.1371 0.0377 -0.1701 0.0145 -0.0034 38 FE2 2px 0.0000 -0.0042 -0.0035 0.0002 -0.0032 0.0378 -0.0159 0.0439 -0.0037 0.0021 39 FE2 2px 0.0043 -0.0434 -0.0010 0.0294 -0.0422 0.3384 -0.0874 0.5252 -0.0459 0.0077 40 FE2 2px -0.0055 0.0455 0.0195 -0.0043 0.0046 -0.0429 0.0200 -0.0087 0.0053 0.0054 41 FE2 2pz -0.0004 -0.0001 0.0002 -0.0095 -0.0120 -0.0001 0.0006 -0.0014 -0.0142 -0.0117 42 FE2 2pz -0.0031 -0.0006 0.0011 -0.0775 -0.0964 -0.0010 0.0050 -0.0112 -0.1146 -0.0960 43 FE2 2pz 0.0058 0.0006 -0.0011 -0.0155 0.0246 0.0023 -0.0038 0.0059 0.0601 0.0763 44 FE2 2pz -0.0515 -0.0094 0.0150 0.3768 0.1733 -0.0419 0.0086 0.0083 0.0705 -0.0500 45 FE2 2pz -0.0078 -0.0028 -0.0074 -0.1746 0.1701 0.0542 -0.0029 -0.0233 0.0371 0.0303 46 FE2 3d0 -0.8501 -0.1249 0.1674 0.0280 -0.1052 -0.0057 0.0076 -0.0112 -0.1318 -0.0479 47 FE2 3d0 -0.2047 -0.0307 0.0391 -0.0102 0.0756 0.0073 -0.0051 0.0072 0.0951 0.0061 48 FE2 3d0 -0.0039 0.0108 0.0240 0.0940 0.0526 -0.0965 0.0052 0.0277 0.0820 0.0140 49 FE2 3d1+ 0.1212 0.3257 0.5472 -0.0054 0.0073 -0.0733 0.0183 0.0104 -0.0021 -0.0019 50 FE2 3d1+ 0.0287 0.0604 0.1183 0.0040 -0.0061 0.0610 -0.0245 -0.0137 0.0023 0.0027 51 FE2 3d1+ -0.0004 -0.0860 -0.0267 0.0392 -0.0297 0.1836 -0.0431 0.1666 -0.0212 -0.0103 52 FE2 3d2+ -0.2832 0.5414 -0.2854 0.0065 -0.0088 0.0758 0.0107 -0.1020 0.0109 0.0014 53 FE2 3d2+ -0.0635 0.1103 -0.0663 -0.0048 0.0077 -0.0768 -0.0089 0.0932 -0.0107 -0.0024 54 FE2 3d2+ 0.0119 -0.0162 -0.0251 -0.0243 0.0101 -0.0002 -0.0113 0.1780 -0.0082 0.0100 55 FE2 4f0 0.0009 0.0000 -0.0003 -0.0002 0.0049 0.0005 -0.0005 0.0007 0.0066 0.0065 56 FE2 4f1+ -0.0001 0.0000 -0.0004 -0.0002 -0.0001 0.0010 0.0013 -0.0047 0.0007 0.0007 57 FE2 4f2+ 0.0004 -0.0008 0.0002 -0.0004 0.0005 -0.0049 0.0003 0.0022 -0.0003 -0.0001 58 FE2 4f3+ -0.0003 0.0000 0.0000 0.0012 -0.0026 -0.0003 0.0001 -0.0001 -0.0008 -0.0020 59 H1 1s -0.0081 0.0048 0.0253 -0.0062 -0.0580 -0.0347 -0.3303 -0.0839 0.2054 -0.1303 60 H1 1s -0.0046 0.0073 0.0357 -0.1014 -0.1355 -0.0857 -0.3978 -0.1093 0.1493 -0.0737 61 H23 1s -0.0167 -0.0084 -0.0219 -0.0205 -0.1276 0.0087 0.2907 0.1351 0.4494 -0.2622 62 H23 1s 0.0014 -0.0070 -0.0347 -0.1792 -0.3141 0.0505 0.3629 0.1482 0.3362 -0.1471 63 O1 1s -0.0065 0.0062 0.0380 0.1290 0.1169 0.1119 -0.2168 -0.0422 0.1965 -0.3278 64 O1 1s 0.0137 0.0011 -0.0507 -0.0590 0.0001 -0.0720 0.1599 -0.0072 -0.0959 -0.0681 65 O1 2px -0.0176 0.0147 0.0562 0.2287 0.3650 0.2436 0.6314 0.1734 -0.1778 0.1672 66 O1 2px -0.0197 0.0096 0.0604 0.0229 -0.0233 -0.0534 -0.1266 -0.0212 0.0737 -0.0579 67 O1 2px -0.0002 -0.0040 0.0031 0.0774 0.0330 -0.0180 -0.0154 -0.0097 0.0613 -0.0203 68 O1 2pz 0.0266 0.1109 -0.0178 0.3649 -0.2714 0.0567 -0.2129 0.6404 -0.1140 0.0455 69 O1 2pz 0.0215 0.0988 -0.0206 -0.0946 0.1197 -0.0048 0.1252 -0.3508 0.0629 -0.0444 70 O1 2pz 0.0122 0.0630 -0.0253 -0.3776 0.2758 0.0447 0.0881 -0.1487 0.1508 0.0907 71 O1 3d0 0.0002 -0.0012 -0.0020 -0.0055 -0.0122 -0.0039 0.0254 0.0173 -0.0437 -0.0231 72 O1 3d1+ 0.0003 0.0033 -0.0009 0.0094 -0.0002 0.0010 0.0048 -0.0067 0.0063 0.0057 73 O1 3d2+ -0.0007 0.0006 0.0025 0.0149 0.0157 -0.0031 -0.0443 -0.0068 0.0561 -0.0147 74 O23 1s -0.0050 -0.0065 -0.0366 0.2389 0.2612 -0.0921 0.1940 0.0829 0.4131 -0.6928 75 O23 1s 0.0111 0.0001 0.0481 -0.0925 -0.0168 0.0768 -0.1359 -0.0196 -0.2037 -0.1257 76 O23 2px -0.0205 0.0046 -0.0755 -0.2835 -0.3060 -0.8868 0.4520 0.3543 0.1936 -0.1531 77 O23 2px -0.0133 -0.0037 -0.0675 0.0042 -0.0222 0.5540 -0.1833 -0.1886 -0.0593 0.0572 78 O23 2px 0.0127 -0.0237 -0.0622 -0.0196 -0.0784 0.3034 -0.0807 -0.0564 -0.0611 0.0124 79 O23 2py 0.0478 0.0213 0.0997 -0.3527 -0.7485 0.6935 0.4083 0.0449 0.4097 -0.2538 80 O23 2py 0.0484 0.0160 0.0992 -0.0450 0.0770 -0.3572 -0.0255 0.0695 -0.1533 0.1042 81 O23 2py 0.0057 0.0000 0.0394 -0.1191 -0.0522 -0.1579 0.0310 0.0115 -0.1027 0.0502 82 O23 2pz 0.0976 -0.0941 -0.0099 0.7180 -0.5146 -0.2022 0.2309 -0.6389 -0.0286 0.1173 83 O23 2pz 0.0802 -0.0861 -0.0043 -0.1931 0.2394 0.0783 -0.1355 0.3468 0.0258 -0.0844 84 O23 2pz 0.0202 -0.0661 -0.0318 -0.7061 0.5507 0.1436 -0.1045 0.1004 0.2307 0.1193 85 O23 3d2- -0.0009 -0.0005 -0.0009 0.0262 0.0258 0.0109 0.0373 0.0207 0.1019 -0.0272 86 O23 3d1- -0.0009 0.0019 -0.0010 -0.0158 -0.0024 0.0128 0.0016 -0.0001 -0.0101 -0.0120 87 O23 3d0 0.0006 0.0014 0.0021 -0.0087 -0.0257 0.0029 -0.0180 -0.0285 -0.0848 -0.0446 88 O23 3d1+ -0.0005 0.0027 0.0006 -0.0119 0.0020 -0.0120 0.0084 -0.0152 -0.0041 -0.0053 89 O23 3d2+ 0.0011 0.0009 0.0028 -0.0138 -0.0158 0.0197 -0.0072 -0.0064 -0.0570 0.0198 90 N12 1s -0.0023 -0.0065 0.0061 0.0128 -0.0329 -0.0144 -0.0004 0.0127 -0.0149 0.0250 91 N12 2px 0.0052 0.0164 -0.0231 -0.0302 0.0761 0.0263 0.0124 -0.0431 0.0263 -0.0632 92 N12 2px 0.0051 0.0562 -0.0364 -0.0524 0.0737 0.0194 0.0039 -0.0206 0.0463 0.0079 93 N12 2py 0.0094 0.0360 -0.0282 -0.0517 0.1314 0.0562 0.0042 -0.0439 0.0449 -0.1069 94 N12 2py 0.0092 0.0409 -0.0573 -0.0670 0.1176 0.0427 0.0367 -0.0519 0.0721 -0.0006 95 N12 2pz 0.0090 0.0257 -0.0277 -0.0287 0.1017 0.0331 0.0026 -0.0302 0.0817 -0.0339 96 N12 2pz 0.0122 0.0501 -0.0401 -0.0605 0.1314 0.0439 0.0361 -0.0655 0.0154 -0.0660 97 N3 1s -0.0018 0.0070 -0.0061 0.0072 -0.0179 0.0092 0.0019 -0.0151 -0.0025 0.0186 98 N3 2px -0.0038 0.0189 -0.0127 0.0192 -0.0410 0.0218 0.0023 -0.0346 0.0122 0.0610 99 N3 2px -0.0030 0.0386 -0.0350 0.0383 -0.0512 0.0103 0.0274 -0.0373 -0.0257 -0.0077 100 N3 2pz 0.0090 -0.0446 0.0391 -0.0321 0.0890 -0.0404 -0.0170 0.0757 0.0209 -0.0776 101 N3 2pz 0.0106 -0.0807 0.0632 -0.0387 0.0900 -0.0384 -0.0501 0.0961 -0.0126 -0.0459 102 N45 1s 0.0029 0.0110 0.0054 -0.0521 0.0150 -0.0138 0.0049 -0.0127 0.0185 0.0604 103 N45 2px -0.0065 -0.0310 -0.0176 0.1168 -0.0262 0.0266 -0.0142 0.0546 -0.0365 -0.1203 104 N45 2px -0.0037 -0.0645 -0.0219 0.1047 -0.0250 0.0339 0.0008 -0.0385 -0.0091 -0.0420 105 N45 2py -0.0080 -0.0543 -0.0256 0.2032 -0.0462 0.0509 -0.0132 0.0392 -0.0579 -0.2090 106 N45 2py -0.0060 -0.0555 -0.0302 0.1478 -0.0241 0.0006 -0.0085 0.1065 -0.0239 -0.0640 107 N45 2pz 0.0136 0.0444 0.0220 -0.1501 0.0290 -0.0299 0.0105 -0.0407 0.0391 0.1674 108 N45 2pz 0.0057 0.0732 0.0372 -0.2808 0.1168 -0.1206 0.0181 -0.0463 0.1090 0.1344 109 N6 1s 0.0024 -0.0107 -0.0067 -0.0243 0.0045 0.0200 -0.0076 0.0164 0.0069 0.0303 110 N6 2px 0.0114 -0.0603 -0.0361 -0.1093 0.0144 0.0857 -0.0296 0.0724 0.0244 0.1203 111 N6 2px 0.0155 -0.0867 -0.0534 -0.0951 0.0126 0.0674 -0.0132 0.0694 0.0066 0.0421 112 N6 2pz 0.0102 -0.0412 -0.0271 -0.0699 0.0072 0.0476 -0.0171 0.0478 0.0125 0.0841 113 N6 2pz 0.0095 -0.0633 -0.0311 -0.1107 0.0346 0.0759 -0.0187 0.0672 0.0393 0.0602 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0082 0.0069 0.0063 0.0058 0.0056 0.0054 0.0047 0.0040 1 FE1 1s -0.0478 0.0531 0.0949 -0.0007 -0.0024 0.0021 -0.1406 -0.0118 -0.0006 0.0831 2 FE1 1s -0.1513 0.1674 0.2965 -0.0015 -0.0100 0.0074 -0.4803 -0.0415 0.0005 0.3257 3 FE1 1s 0.0203 -0.0186 -0.0225 -0.0023 0.0092 -0.0026 0.1340 0.0164 -0.0101 -0.2330 4 FE1 1s 0.4963 -0.6060 -0.8148 -0.0321 0.0135 -0.0090 1.5012 0.1274 0.0495 -0.4268 5 FE1 1s 0.0102 0.0254 1.5601 0.1266 -0.4604 0.0557 1.9585 -0.0679 0.0587 1.2027 6 FE1 1s 0.0516 -0.0540 0.0794 0.0041 -0.0235 0.0080 0.2142 0.0070 0.0055 0.0798 7 FE1 2px -0.0264 -0.0219 -0.0003 0.0063 -0.0359 -0.0314 -0.0020 -0.0029 0.0453 -0.0047 8 FE1 2px -0.2337 -0.1942 -0.0032 0.0572 -0.3361 -0.2946 -0.0186 -0.0308 0.4404 -0.0489 9 FE1 2px 0.1389 0.1124 -0.0020 -0.0468 0.2594 0.2485 0.0167 0.0203 -0.4201 0.0492 10 FE1 2px 0.2666 0.2175 0.0309 0.0220 0.6655 0.3948 0.0206 -0.0534 -0.5463 0.1297 11 FE1 2px 0.0398 0.0274 0.0135 0.1018 -0.0477 0.1943 -0.0001 -0.0923 -0.1156 -0.0551 12 FE1 2pz -0.0247 0.0289 0.0465 -0.0005 -0.0049 0.0031 0.0383 0.0007 0.0001 0.0306 13 FE1 2pz -0.2177 0.2552 0.4158 -0.0044 -0.0462 0.0293 0.3627 0.0058 0.0012 0.3215 14 FE1 2pz 0.1506 -0.1789 -0.3075 0.0048 0.0365 -0.0250 -0.3205 -0.0065 0.0043 -0.2755 15 FE1 2pz 0.1294 -0.1109 -0.4925 -0.0074 0.1466 -0.0461 -1.2416 -0.0443 -0.0762 -0.7000 16 FE1 2pz -0.1271 0.1448 -0.3575 -0.0103 0.0959 -0.0112 -0.5714 0.0034 -0.0173 -0.3229 17 FE1 3d0 -0.0963 0.1401 -0.0006 0.0188 -0.0020 0.0177 -0.0455 -0.0071 -0.0133 -0.2292 18 FE1 3d0 0.1953 -0.2771 -0.0245 -0.0281 -0.0069 -0.0325 0.1503 0.0186 0.0419 0.6726 19 FE1 3d0 -0.0189 -0.0073 0.0565 -0.0733 0.1095 -0.0270 0.2625 0.0796 -0.0374 0.1290 20 FE1 3d1+ 0.0966 0.0386 0.0033 0.3822 -0.2628 0.2599 -0.0197 0.0330 0.1572 -0.0145 21 FE1 3d1+ -0.1419 -0.0484 -0.0084 -0.6802 0.5507 -0.5704 0.0341 0.0425 -0.2971 0.0474 22 FE1 3d1+ -0.0214 -0.0640 -0.0567 -0.0476 -0.3441 -0.0182 0.0069 -0.0593 0.1129 -0.0688 23 FE1 3d2+ -0.1395 -0.1076 0.0182 0.1943 0.3217 0.0113 -0.0009 0.3282 0.0784 -0.0050 24 FE1 3d2+ 0.1879 0.1382 -0.0256 -0.2685 -0.6120 0.0612 0.0007 -0.6765 -0.1425 -0.0038 25 FE1 3d2+ 0.0548 0.0321 -0.0259 -0.1228 -0.0451 0.0413 0.0204 -0.0920 -0.0442 -0.0556 26 FE1 4f0 0.0169 -0.0213 -0.0314 0.0018 0.0015 -0.0005 -0.0119 0.0008 0.0082 0.0870 27 FE1 4f1+ -0.0013 0.0028 0.0043 0.0133 -0.0062 -0.0221 0.0021 0.0031 -0.0241 0.0073 28 FE1 4f2+ -0.0037 -0.0046 -0.0013 -0.0030 0.0025 -0.0004 0.0006 -0.0123 0.0034 -0.0030 29 FE1 4f3+ 0.0026 -0.0032 -0.0001 -0.0004 0.0002 0.0002 -0.0055 -0.0004 0.0008 0.0153 30 FE2 1s -0.0519 0.0591 -0.0496 0.0046 -0.0063 0.0004 0.1283 0.0026 0.0007 0.0370 31 FE2 1s -0.1729 0.1983 -0.1508 0.0155 -0.0211 0.0013 0.4435 0.0079 0.0011 0.1269 32 FE2 1s 0.0507 -0.0626 -0.0121 -0.0039 0.0043 0.0000 -0.1342 0.0016 0.0055 -0.0258 33 FE2 1s 0.5278 -0.5927 0.5374 -0.0333 0.0466 -0.0073 -1.3956 -0.0595 -0.0132 -0.5600 34 FE2 1s -0.4677 0.5159 -1.4989 -0.0910 0.4264 -0.0529 -1.9551 0.0268 -0.0669 -0.7348 35 FE2 1s 0.0031 -0.0129 -0.0882 -0.0086 0.0214 -0.0061 -0.2117 -0.0041 -0.0032 -0.0980 36 FE2 2px -0.0236 -0.0217 0.0004 0.0231 0.0142 0.0169 0.0029 -0.0410 -0.0234 0.0018 37 FE2 2px -0.2049 -0.1883 0.0033 0.2075 0.1301 0.1550 0.0271 -0.3824 -0.2182 0.0176 38 FE2 2px 0.1254 0.1159 -0.0014 -0.1576 -0.0976 -0.1302 -0.0234 0.3323 0.2185 -0.0173 39 FE2 2px 0.3099 0.2993 -0.0373 -0.3756 -0.4203 -0.2840 -0.0380 0.5287 0.3137 -0.0348 40 FE2 2px 0.0832 0.0637 0.0178 0.0471 -0.0070 -0.2334 -0.0051 0.0820 0.1294 -0.0067 41 FE2 2pz 0.0270 -0.0326 0.0291 -0.0026 -0.0029 0.0007 0.0336 0.0031 0.0016 0.0221 42 FE2 2pz 0.2328 -0.2814 0.2540 -0.0236 -0.0268 0.0064 0.3089 0.0281 0.0155 0.2161 43 FE2 2pz -0.1433 0.1721 -0.1775 0.0181 0.0192 -0.0061 -0.2613 -0.0250 -0.0117 -0.1920 44 FE2 2pz -0.3936 0.5130 -0.4552 0.0399 0.1004 -0.0058 -1.2432 -0.0671 -0.0594 -0.5548 45 FE2 2pz -0.0199 0.0035 -0.3850 -0.0283 0.1033 -0.0193 -0.5787 -0.0076 -0.0155 -0.2494 46 FE2 3d0 -0.0261 0.0423 -0.2487 0.0237 -0.0012 0.0059 -0.0105 -0.0032 0.0228 0.2836 47 FE2 3d0 0.0217 -0.0410 0.3916 -0.0435 0.0061 -0.0076 -0.0298 0.0046 -0.0514 -0.6929 48 FE2 3d0 -0.0153 0.0848 0.1614 0.0782 0.0068 -0.0106 -0.4545 -0.0631 -0.0237 -0.1483 49 FE2 3d1+ -0.0757 -0.0533 -0.0215 -0.2570 -0.0403 0.3419 -0.0142 0.1549 0.1419 0.0044 50 FE2 3d1+ 0.1290 0.0913 0.0420 0.5053 0.1101 -0.7447 0.0334 -0.3708 -0.2136 -0.0180 51 FE2 3d1+ 0.0311 0.0102 -0.0337 -0.0626 -0.2858 -0.0597 0.0062 0.1031 -0.0237 -0.0591 52 FE2 3d2+ -0.1040 -0.0850 -0.0146 -0.0535 -0.2197 -0.0020 -0.0209 0.2141 -0.2763 -0.0035 53 FE2 3d2+ 0.1603 0.1272 0.0275 0.1346 0.4028 -0.0854 0.0461 -0.4674 0.5946 -0.0017 54 FE2 3d2+ 0.0883 0.0964 0.0217 -0.1119 0.1304 0.0569 -0.0221 0.0405 0.0909 0.0388 55 FE2 4f0 0.0028 -0.0043 0.0068 -0.0009 -0.0003 -0.0007 0.0201 0.0004 0.0021 0.0389 56 FE2 4f1+ 0.0052 0.0049 0.0000 0.0120 -0.0049 -0.0011 -0.0012 0.0188 0.0120 0.0015 57 FE2 4f2+ 0.0068 0.0059 0.0005 0.0005 0.0034 -0.0074 -0.0002 0.0106 0.0033 0.0011 58 FE2 4f3+ -0.0009 0.0012 -0.0063 0.0008 0.0000 0.0001 -0.0002 0.0000 -0.0005 -0.0147 59 H1 1s 0.0353 0.1136 0.0311 0.0560 -0.0006 -0.0486 -0.0228 0.0929 -0.0492 -0.1029 60 H1 1s 0.0364 0.0849 -0.0020 0.0292 -0.0218 -0.0206 -0.0167 0.0653 -0.0046 0.0511 61 H23 1s -0.1471 0.0315 0.0510 -0.0620 0.0106 0.0527 -0.0374 -0.0938 0.0299 -0.2359 62 H23 1s -0.1198 0.0258 -0.0156 -0.0231 0.0203 0.0160 -0.0085 -0.0680 0.0030 0.1306 63 O1 1s 0.3813 0.5572 -0.0835 0.0600 0.0355 -0.0241 0.0111 -0.0439 0.0306 0.2867 64 O1 1s 0.0746 0.1372 -0.0788 -0.0304 0.0627 -0.0174 0.0000 0.0135 0.0405 0.2801 65 O1 2px 0.1336 0.1600 0.0241 0.1556 -0.0536 -0.0348 0.0054 -0.0209 -0.0143 -0.0104 66 O1 2px -0.0556 -0.1629 -0.0029 -0.0163 -0.0154 0.0446 0.0236 -0.2020 0.0842 0.0338 67 O1 2px -0.1216 -0.1948 -0.0053 -0.0449 0.0274 0.0326 -0.0055 -0.0732 0.0165 -0.0614 68 O1 2pz -0.0976 0.0094 -0.1311 0.0678 0.1477 0.0204 0.1657 -0.1205 -0.2101 -0.1472 69 O1 2pz 0.1017 -0.0014 0.1683 -0.0905 -0.0579 -0.2947 -0.3484 0.1894 0.3865 0.2311 70 O1 2pz 0.0600 0.0676 -0.1020 -0.1611 0.0738 -0.4260 -0.4277 0.3330 0.4519 0.0512 71 O1 3d0 0.0673 0.0164 -0.0533 -0.1137 0.0307 0.0553 0.0047 -0.1144 0.0982 0.0728 72 O1 3d1+ 0.0158 0.0139 -0.0064 -0.0274 0.0327 -0.2776 -0.3005 0.0814 0.2793 0.0148 73 O1 3d2+ 0.0305 0.0588 0.0374 0.0813 -0.0226 -0.0495 -0.0167 0.0370 -0.0351 -0.2090 74 O23 1s -0.6878 -0.1361 -0.2337 -0.0077 -0.0318 0.0593 0.0133 0.0310 0.0082 0.4805 75 O23 1s -0.1468 -0.0096 -0.1652 0.0658 -0.0354 0.0418 -0.0091 -0.0119 -0.0143 0.4687 76 O23 2px 0.3482 0.2351 -0.0061 0.1546 -0.0251 -0.0329 -0.0145 0.2596 -0.1407 0.0274 77 O23 2px -0.3946 -0.2395 -0.0107 -0.2084 -0.0230 0.0547 0.0011 -0.5946 0.2909 -0.0829 78 O23 2px -0.3625 -0.1950 -0.0532 -0.2612 0.0390 0.0847 0.0453 -0.3213 0.1539 0.1449 79 O23 2py 0.0648 -0.0673 -0.0186 0.0935 -0.0464 -0.0197 -0.0125 -0.1719 0.0706 0.0363 80 O23 2py -0.0258 0.1741 0.0087 0.1037 -0.0053 0.0257 -0.0213 0.1040 -0.0898 -0.1180 81 O23 2py -0.1044 0.0783 -0.0292 0.1029 -0.0594 -0.0040 0.0244 0.0676 -0.0525 0.1616 82 O23 2pz -0.0385 0.1666 -0.2824 -0.0350 -0.1473 -0.0221 0.2952 0.1390 0.1915 -0.3180 83 O23 2pz 0.0413 -0.1876 0.3456 0.0350 0.0921 0.2894 -0.6763 -0.2264 -0.3741 0.5248 84 O23 2pz -0.0488 -0.1621 -0.2663 -0.0089 0.2123 0.3957 -0.7661 -0.2607 -0.4591 -0.0046 85 O23 3d2- -0.0305 0.0335 0.0597 0.0113 0.0211 0.0203 -0.0317 0.1417 -0.1277 -0.4026 86 O23 3d1- 0.0040 0.0205 0.0117 -0.0878 -0.1356 -0.3509 0.5202 0.1091 0.0991 -0.0898 87 O23 3d0 0.0014 -0.0881 -0.0993 0.1340 -0.0362 -0.0451 -0.0063 0.1175 -0.0729 0.1640 88 O23 3d1+ 0.0086 0.0123 0.0186 0.0999 0.2241 0.0820 0.3082 0.0707 0.3914 -0.0636 89 O23 3d2+ 0.1068 0.0536 -0.0255 0.2054 -0.0385 -0.0594 -0.0016 0.3118 -0.2308 0.2058 90 N12 1s -0.0764 0.0549 0.1063 0.0065 -0.0313 -0.0280 -0.0107 0.0105 0.0084 0.0331 91 N12 2px 0.1443 -0.0810 -0.2001 -0.0607 0.0858 0.0213 0.0323 -0.0282 -0.0435 -0.0698 92 N12 2px -0.0721 -0.0905 -0.0327 -0.0230 0.2146 -0.1274 -0.0385 0.1109 -0.0772 -0.0137 93 N12 2py 0.2175 -0.1718 -0.3433 -0.0149 0.1582 0.0777 0.0514 0.0139 -0.0320 -0.1227 94 N12 2py 0.0436 -0.0301 -0.0855 -0.1610 0.2113 -0.1629 -0.0530 0.1429 -0.0778 -0.0838 95 N12 2pz 0.2102 -0.1647 -0.3005 -0.0450 0.1181 0.0447 0.0493 -0.0130 -0.0440 -0.0596 96 N12 2pz 0.0338 -0.0607 -0.0739 -0.0528 0.2210 -0.1214 -0.0962 0.1118 -0.0653 0.0410 97 N3 1s -0.0080 0.0391 0.0452 -0.0087 0.0260 0.0386 -0.0004 -0.0169 0.0022 -0.0193 98 N3 2px 0.0002 0.0555 0.0767 -0.0052 0.0576 0.0857 -0.0068 -0.0254 0.0153 -0.0277 99 N3 2px -0.0407 0.0067 0.0500 -0.0697 0.1308 -0.1207 0.0191 0.1025 -0.0649 0.1829 100 N3 2pz 0.0378 -0.1534 -0.1913 0.0701 -0.1924 -0.1206 0.0142 0.0292 0.0271 0.0563 101 N3 2pz 0.0665 -0.0249 -0.0515 0.0822 -0.2915 0.2075 -0.0558 -0.2088 0.1391 -0.2364 102 N45 1s -0.0871 0.0733 -0.0650 0.0404 0.0187 0.0023 -0.0042 -0.0353 -0.0215 -0.0306 103 N45 2px 0.1601 -0.1176 0.1148 -0.1024 -0.0347 0.0448 -0.0031 0.0803 0.0605 0.0530 104 N45 2px -0.0562 -0.1211 0.0506 -0.0162 -0.1391 0.0578 -0.0019 0.0601 -0.0637 -0.0568 105 N45 2py 0.2536 -0.2266 0.2001 -0.1510 -0.0930 0.0152 -0.0061 0.1554 0.0358 0.0915 106 N45 2py 0.0889 -0.0440 0.1288 -0.1077 -0.0027 0.1576 -0.0202 0.0785 -0.0486 -0.0534 107 N45 2pz -0.2263 0.1959 -0.2042 0.1307 0.0606 -0.0337 0.0097 -0.1243 -0.0538 -0.0349 108 N45 2pz -0.0087 0.0825 0.0490 0.1144 0.1403 -0.1029 -0.1596 -0.1163 0.0536 0.0388 109 N6 1s -0.0232 0.0571 -0.0339 -0.0335 -0.0179 -0.0038 -0.0065 0.0319 0.0188 -0.0197 110 N6 2px -0.0837 0.1935 -0.1224 -0.1578 -0.0946 0.0267 -0.0201 0.1621 0.0512 -0.0701 111 N6 2px -0.0738 0.0223 -0.0890 -0.1229 -0.0524 0.1784 -0.0134 0.1182 -0.0800 0.0776 112 N6 2pz -0.0646 0.1494 -0.1087 -0.1096 -0.0581 0.0284 -0.0103 0.1171 0.0545 -0.0293 113 N6 2pz -0.0395 0.0176 -0.0113 -0.0697 -0.1064 0.1010 -0.0786 0.0974 -0.0646 0.0143 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s 0.0024 -0.0074 -0.0961 -0.0098 -0.0714 -0.0046 -0.0146 -0.0030 -0.0215 -0.1492 2 FE1 1s 0.0116 -0.0319 -0.3645 -0.0350 -0.2505 -0.0175 -0.0588 -0.0117 -0.0926 -0.5987 3 FE1 1s -0.0162 0.0341 0.2028 0.0097 0.0489 0.0083 0.0507 0.0066 0.0962 0.4110 4 FE1 1s 0.0253 -0.0613 1.2292 0.2056 1.2643 0.0990 -0.1948 0.0209 -0.5882 0.2847 5 FE1 1s 0.2773 -0.4226 -0.1132 -0.5924 -1.3987 -0.4640 1.7491 -0.0284 0.1171 -1.2617 6 FE1 1s 0.0258 -0.0437 0.0411 -0.0179 0.0430 -0.0199 0.0794 0.0080 0.0395 -0.0964 7 FE1 2px 0.0288 0.0109 0.0002 0.0155 -0.0031 -0.0002 0.0012 0.0312 0.0005 0.0018 8 FE1 2px 0.2883 0.1063 0.0021 0.1555 -0.0302 0.0055 0.0132 0.3396 0.0044 0.0216 9 FE1 2px -0.3193 -0.1227 -0.0017 -0.1829 0.0405 0.0035 -0.0159 -0.4159 -0.0071 -0.0235 10 FE1 2px 0.0025 0.5834 0.1087 -0.1848 0.0499 0.1613 -0.0048 0.4185 0.0023 -0.0110 11 FE1 2px 0.1090 -0.1933 -0.0577 0.0578 -0.0540 -0.0046 0.0096 0.0221 0.0001 -0.0061 12 FE1 2pz 0.0038 -0.0127 0.0323 -0.0032 -0.0380 -0.0004 -0.0113 -0.0014 -0.0080 0.0385 13 FE1 2pz 0.0398 -0.1309 0.3234 -0.0348 -0.4011 -0.0048 -0.1132 -0.0154 -0.0769 0.4117 14 FE1 2pz -0.0335 0.1287 -0.3637 0.0375 0.4749 0.0022 0.1642 0.0187 0.1222 -0.5138 15 FE1 2pz -0.0630 0.0719 -0.1123 0.0859 0.4971 0.0478 -0.4592 0.0223 -0.3376 0.4819 16 FE1 2pz -0.0773 0.1251 0.0087 0.0987 -0.0572 0.1029 -0.4991 -0.0131 0.0077 0.3359 17 FE1 3d0 -0.0183 0.0213 -0.0479 0.0009 -0.0193 0.0008 0.0091 -0.0026 0.0312 0.0116 18 FE1 3d0 0.0577 -0.0718 0.1958 -0.0067 0.0666 -0.0045 0.0130 0.0064 -0.0301 -0.0225 19 FE1 3d0 -0.1078 0.1965 -0.0437 0.0333 -0.1906 0.0672 0.1014 0.0229 0.3936 -0.1062 20 FE1 3d1+ 0.0163 0.0669 0.0066 -0.0443 0.0066 0.0174 -0.0028 -0.1040 0.0051 0.0013 21 FE1 3d1+ -0.1163 -0.0459 0.0102 0.1642 0.0139 -0.0954 -0.0020 0.2235 -0.0156 0.0071 22 FE1 3d1+ -0.0907 -0.2645 -0.0176 0.0409 0.0603 0.0834 0.0139 -0.4046 -0.0328 0.0353 23 FE1 3d2+ 0.0570 0.0012 -0.0055 -0.0380 0.0071 -0.0188 -0.0085 -0.1860 0.0053 0.0045 24 FE1 3d2+ -0.0740 -0.0612 -0.0039 0.0491 -0.0354 0.0733 0.0230 0.4464 -0.0078 -0.0166 25 FE1 3d2+ 0.0953 -0.0862 -0.0077 0.0041 0.1060 0.0124 -0.0024 -0.3460 -0.0336 0.0252 26 FE1 4f0 0.0177 -0.0245 0.0433 0.0075 0.1091 -0.0004 0.1027 0.0187 0.3958 -0.6867 27 FE1 4f1+ -0.0570 -0.0154 0.0012 0.0409 -0.0214 -0.0442 -0.0030 0.0478 -0.0206 0.0534 28 FE1 4f2+ 0.0295 0.0052 -0.0014 -0.0152 -0.0038 0.0346 0.0042 0.0625 0.0001 -0.0103 29 FE1 4f3+ 0.0043 -0.0106 0.0296 0.0032 0.0104 0.0007 -0.0108 0.0040 0.0033 -0.1000 30 FE2 1s 0.0004 0.0063 -0.0820 0.0069 0.0192 0.0084 -0.1121 0.0026 0.0254 0.0268 31 FE2 1s -0.0005 0.0272 -0.3266 0.0241 0.0729 0.0308 -0.4283 0.0090 0.0772 0.1180 32 FE2 1s 0.0071 -0.0271 0.2355 -0.0040 -0.0339 -0.0108 0.2293 -0.0006 0.0554 -0.1278 33 FE2 1s 0.0135 -0.1033 0.9873 -0.1206 -0.1902 -0.1272 0.9688 -0.0739 -1.4337 0.0594 34 FE2 1s -0.2896 0.4831 -0.9065 0.5568 0.9637 0.4743 -2.1408 0.0424 0.6144 1.2852 35 FE2 1s -0.0242 0.0412 -0.0400 0.0237 0.0093 0.0179 -0.0241 -0.0085 -0.0649 0.0878 36 FE2 2px 0.0195 0.0196 0.0026 -0.0105 0.0022 -0.0129 -0.0006 -0.0101 -0.0001 0.0008 37 FE2 2px 0.1886 0.1911 0.0258 -0.1119 0.0218 -0.1252 -0.0054 -0.1103 -0.0012 0.0086 38 FE2 2px -0.2163 -0.2060 -0.0278 0.1272 -0.0256 0.1610 0.0073 0.1270 0.0016 -0.0112 39 FE2 2px 0.2820 -0.0766 -0.0338 0.3563 -0.0756 0.3705 0.0689 -0.3307 -0.0164 -0.0006 40 FE2 2px 0.0323 0.0248 0.0016 -0.3037 0.0197 -0.1677 -0.0423 0.1040 0.0128 0.0040 41 FE2 2pz 0.0017 -0.0019 -0.0049 -0.0014 0.0113 -0.0034 0.0480 -0.0009 -0.0098 0.0123 42 FE2 2pz 0.0173 -0.0212 -0.0356 -0.0147 0.1115 -0.0360 0.5068 -0.0100 -0.1022 0.1351 43 FE2 2pz -0.0123 0.0109 0.0886 0.0152 -0.1309 0.0398 -0.5761 0.0126 0.1381 -0.1741 44 FE2 2pz -0.0492 0.0655 -0.3317 0.0712 0.1038 0.0644 -0.6204 -0.0022 -0.0477 0.7036 45 FE2 2pz -0.0743 0.1269 -0.2528 0.1091 0.3219 0.0764 -0.1782 0.0003 -0.1196 0.2750 46 FE2 3d0 0.0418 -0.0773 0.2085 -0.0026 0.0469 -0.0063 0.1351 0.0075 0.2213 0.1277 47 FE2 3d0 -0.1010 0.1803 -0.4719 0.0117 -0.1210 0.0188 -0.3206 -0.0210 -0.5598 -0.2575 48 FE2 3d0 0.0581 -0.0858 -0.1215 -0.1136 0.0394 -0.0824 -0.0884 0.0228 0.1965 0.3258 49 FE2 3d1+ -0.0723 0.0395 0.0039 0.0448 -0.0056 -0.0139 0.0008 -0.0361 -0.0003 0.0010 50 FE2 3d1+ 0.2121 -0.0939 -0.0117 -0.3005 0.0246 0.0268 -0.0142 0.0920 0.0075 -0.0034 51 FE2 3d1+ 0.2752 -0.0477 -0.0236 0.1881 -0.0031 -0.0094 0.0377 -0.2786 -0.0406 0.0084 52 FE2 3d2+ 0.0780 -0.0478 -0.0069 0.0355 0.0001 0.0197 0.0001 0.0747 -0.0002 0.0004 53 FE2 3d2+ -0.1329 0.0981 0.0132 -0.2021 0.0086 -0.0541 -0.0067 -0.1710 0.0012 -0.0015 54 FE2 3d2+ 0.0159 0.0499 0.0035 -0.0061 -0.0200 0.0573 -0.0320 0.1741 0.0446 0.0069 55 FE2 4f0 0.0039 -0.0050 0.0212 -0.0002 0.0104 -0.0009 0.0380 0.0007 0.0427 0.0186 56 FE2 4f1+ -0.0430 -0.0082 0.0010 0.0208 -0.0001 -0.0277 -0.0016 0.0103 0.0008 0.0017 57 FE2 4f2+ -0.0328 -0.0168 -0.0009 0.0372 -0.0002 -0.0199 -0.0014 0.0193 0.0004 0.0001 58 FE2 4f3+ -0.0005 -0.0005 0.0194 0.0012 -0.0120 0.0019 -0.0373 -0.0014 -0.0498 -0.0266 59 H1 1s -0.2156 -0.0759 0.0678 0.0436 0.0104 -0.0172 0.0860 0.0351 0.1017 0.0264 60 H1 1s -0.1135 -0.0787 -0.1117 0.0079 0.0408 -0.0512 -0.0246 0.0334 0.0168 -0.0482 61 H23 1s 0.2030 0.0799 0.1356 -0.0378 0.0085 0.0125 0.1614 -0.0295 0.2084 0.0548 62 H23 1s 0.1219 0.0785 -0.2024 -0.0144 0.0535 0.0413 -0.0075 -0.0207 0.0506 -0.1410 63 O1 1s 0.1960 0.2844 -0.1264 0.3769 0.0954 -0.3067 -0.0908 -0.0804 -0.1474 -0.2284 64 O1 1s 0.0270 0.1868 -0.0444 0.4324 0.0592 -0.4051 -0.1665 -0.1285 -0.1390 -0.3097 65 O1 2px -0.1562 -0.0147 -0.0038 0.0938 0.0119 -0.0946 0.0105 0.0156 0.0525 -0.0479 66 O1 2px 0.4537 0.1087 -0.0377 -0.2935 -0.0212 0.2296 -0.0354 -0.0424 -0.1890 0.1162 67 O1 2px -0.0008 0.1114 0.3190 0.0705 -0.1011 0.0771 -0.0426 -0.0824 -0.0664 0.0400 68 O1 2pz -0.0181 -0.0033 -0.0629 0.0280 -0.0058 0.0078 -0.0569 0.0467 -0.0420 0.0396 69 O1 2pz 0.0533 -0.0359 0.0915 -0.0670 -0.0213 -0.0294 0.1283 -0.1777 0.0566 -0.0635 70 O1 2pz -0.0927 0.1251 -0.0141 0.1186 0.0888 0.1194 -0.3027 0.1674 0.1651 0.1080 71 O1 3d0 0.1632 0.0119 0.2653 -0.2580 -0.0715 0.5496 -0.2426 -0.1372 -0.2533 -0.1804 72 O1 3d1+ 0.0586 -0.1196 -0.0216 0.0907 -0.0820 0.0564 0.0141 -0.0765 -0.0523 0.1549 73 O1 3d2+ -0.4590 -0.2098 0.2890 -0.1155 -0.0566 0.2797 0.0315 0.0324 0.1550 -0.0298 74 O23 1s -0.1230 -0.3761 -0.3729 -0.3568 0.1989 0.3015 -0.1438 0.0973 -0.2990 -0.4955 75 O23 1s 0.0403 -0.2838 -0.2019 -0.4120 0.1056 0.4160 -0.2682 0.1581 -0.2824 -0.6738 76 O23 2px 0.0296 -0.0277 0.0104 0.1021 0.0082 -0.1289 -0.0112 -0.0324 -0.0555 0.0507 77 O23 2px -0.0390 0.0215 0.0246 -0.2316 -0.0115 0.2515 0.0371 0.0599 0.2003 -0.1308 78 O23 2px -0.1780 0.1271 -0.2431 0.2178 0.1250 0.0061 0.0832 -0.2403 0.0687 -0.0437 79 O23 2py -0.1889 -0.0127 0.0297 0.0443 -0.0075 -0.0367 -0.0263 0.0284 -0.0932 0.0980 80 O23 2py 0.5370 0.1058 0.0280 -0.1873 -0.0210 0.1264 0.0897 -0.0546 0.3505 -0.2587 81 O23 2py 0.1214 0.0582 -0.4970 -0.0213 0.1282 0.0548 0.1422 0.0514 0.1007 -0.1060 82 O23 2pz -0.0370 0.1074 -0.1177 -0.0213 -0.0023 0.0063 -0.1278 -0.0504 -0.0786 0.0934 83 O23 2pz 0.0196 -0.1103 0.1931 0.0392 -0.0753 -0.0009 0.2880 0.1815 0.1100 -0.1691 84 O23 2pz -0.0937 0.1417 -0.0201 0.2811 0.4190 0.2114 -0.5831 -0.1446 0.2095 0.2661 85 O23 3d2- 0.6067 0.1746 0.5027 -0.0203 -0.1659 0.0107 0.0321 0.1816 0.2575 -0.0486 86 O23 3d1- 0.0679 -0.0758 -0.0237 -0.0156 0.0760 0.0051 -0.0200 -0.6023 0.1078 -0.2943 87 O23 3d0 -0.1028 -0.1579 0.5336 0.2633 -0.1865 -0.5074 -0.5426 0.1303 -0.4993 -0.3812 88 O23 3d1+ -0.0198 -0.0444 -0.0343 0.2274 -0.0390 0.1258 0.0368 0.9372 0.0047 -0.1624 89 O23 3d2+ 0.1799 -0.0767 -0.3246 -0.2802 0.0785 0.5349 0.0350 0.3642 -0.1903 0.0330 90 N12 1s -0.0267 0.0946 0.0659 0.0168 0.1933 0.0140 -0.0181 0.0072 -0.0232 0.0089 91 N12 2px 0.0444 -0.1547 -0.1056 -0.0165 -0.2800 -0.0294 0.0257 0.0239 0.0281 0.0055 92 N12 2px -0.1432 0.3437 0.2211 0.0767 0.5812 0.0159 -0.1098 0.1949 -0.0872 0.0979 93 N12 2py 0.0831 -0.2547 -0.1804 -0.0389 -0.4751 -0.0536 0.0404 -0.0461 0.0503 0.0106 94 N12 2py -0.1744 0.4614 0.3679 0.1082 1.0668 0.1723 -0.1754 -0.0679 -0.1735 0.1890 95 N12 2pz 0.0669 -0.2284 -0.1355 -0.0269 -0.4079 -0.0435 0.0314 -0.0084 0.0316 0.0089 96 N12 2pz -0.0902 0.3585 0.2977 0.0918 1.0073 0.0558 -0.1992 0.1582 -0.2839 0.1573 97 N3 1s 0.0492 -0.1391 -0.0036 0.0169 0.0717 -0.0049 -0.0037 -0.0009 -0.0089 0.0024 98 N3 2px 0.1084 -0.2606 -0.0018 0.0279 0.1214 -0.0170 -0.0093 -0.0093 -0.0186 0.0036 99 N3 2px -0.1336 0.3940 -0.0116 -0.0784 -0.2666 0.0290 0.0559 -0.0363 0.0330 -0.0701 100 N3 2pz -0.1821 0.4927 0.0147 -0.0626 -0.2312 0.0381 0.0129 0.0026 0.0202 0.0119 101 N3 2pz 0.3234 -0.8713 -0.0167 0.1219 0.5926 -0.0486 -0.0940 -0.1366 -0.1732 0.0931 102 N45 1s 0.0056 0.0058 0.0200 0.1163 -0.0292 0.0523 0.1519 -0.0356 -0.1235 -0.0348 103 N45 2px -0.0107 -0.0087 -0.0234 -0.1713 0.0416 -0.0914 -0.1971 0.0443 0.1726 0.0563 104 N45 2px 0.0239 -0.0423 0.1208 0.3819 -0.0899 0.1024 0.5125 -0.1836 -0.3611 -0.1265 105 N45 2py 0.0002 -0.0263 -0.0445 -0.2755 0.0715 -0.1416 -0.3489 0.0962 0.3038 0.0985 106 N45 2py -0.0075 -0.0009 0.2150 0.4685 -0.1494 0.2844 0.8147 -0.1030 -0.5583 -0.2085 107 N45 2pz 0.0179 0.0060 0.0640 0.2153 -0.0514 0.1089 0.3224 -0.0672 -0.2119 -0.0515 108 N45 2pz -0.0221 -0.0148 -0.1448 -0.5302 0.1520 -0.2238 -0.8498 0.2420 0.7095 0.3422 109 N6 1s -0.0094 -0.0014 0.0128 -0.1336 0.0082 -0.0728 0.0543 0.0254 -0.0550 -0.0147 110 N6 2px -0.0197 -0.0067 0.0316 -0.3755 0.0240 -0.2258 0.1378 0.0779 -0.1572 -0.0480 111 N6 2px -0.0221 0.0339 -0.1373 0.8030 -0.0459 0.4927 -0.3746 -0.1387 0.3153 0.1097 112 N6 2pz -0.0212 -0.0056 0.0383 -0.2650 0.0176 -0.1599 0.1255 0.0508 -0.0991 -0.0215 113 N6 2pz 0.0534 -0.0243 -0.0884 0.5712 -0.0149 0.2996 -0.3049 -0.1773 0.3012 0.1590 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0021 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s 0.0023 0.0183 0.1757 -0.0716 -0.0082 0.0675 0.3766 0.0063 0.0202 -0.0243 2 FE1 1s 0.0103 0.0756 0.7507 -0.3050 -0.0347 0.2769 1.6360 0.0275 0.0892 -0.1037 3 FE1 1s -0.0113 -0.0575 -0.6682 0.2668 0.0283 -0.1846 -1.4937 -0.0251 -0.0867 0.0834 4 FE1 1s 0.0234 -0.0312 0.1266 -0.0304 0.0060 -0.4995 0.2890 0.0060 0.0093 0.1928 5 FE1 1s -0.0730 -0.1117 1.2455 -0.3765 -0.0340 0.0576 -1.3159 -0.0370 -0.1382 0.8479 6 FE1 1s -0.0014 0.0079 0.0761 -0.0344 -0.0044 -0.0336 -0.0854 -0.0015 -0.0169 0.0767 7 FE1 2px 0.0017 0.0623 -0.0196 -0.0382 -0.0124 0.0021 -0.0009 0.0023 -0.0057 -0.0012 8 FE1 2px 0.0155 0.7088 -0.2368 -0.4658 -0.1467 0.0260 -0.0090 0.0348 -0.0653 -0.0137 9 FE1 2px -0.0256 -0.8722 0.3064 0.6050 0.2043 -0.0346 0.0123 -0.0382 0.0965 0.0203 10 FE1 2px -0.0476 0.1922 -0.2792 -0.5642 -0.0999 0.0157 0.0243 -0.1792 -0.3241 -0.0780 11 FE1 2px 0.0864 0.0383 -0.0133 -0.0414 0.0349 0.0054 -0.0132 -0.0547 -0.0276 -0.0047 12 FE1 2pz 0.0000 0.0002 -0.0340 0.0113 0.0008 -0.0437 0.0309 0.0009 0.0014 -0.0030 13 FE1 2pz 0.0000 0.0010 -0.4196 0.1403 0.0093 -0.5290 0.3662 0.0110 0.0186 -0.0404 14 FE1 2pz -0.0006 -0.0065 0.5487 -0.1834 -0.0121 0.6997 -0.5349 -0.0159 -0.0264 0.0642 15 FE1 2pz 0.0233 0.0660 -0.6639 0.2464 0.0176 -0.4306 1.3657 0.0366 0.1060 -0.4690 16 FE1 2pz 0.0101 -0.0018 -0.2428 0.0796 0.0062 0.1313 0.2503 0.0062 0.0464 -0.2489 17 FE1 3d0 -0.0003 0.0038 -0.0389 0.0124 0.0011 -0.0384 0.0251 0.0007 0.0020 -0.0140 18 FE1 3d0 -0.0001 -0.0207 0.1594 -0.0489 -0.0025 0.0783 -0.1015 -0.0041 -0.0171 0.0976 19 FE1 3d0 -0.0059 0.0679 0.0414 -0.1048 -0.0116 0.0235 -0.3610 -0.0033 -0.0311 0.0276 20 FE1 3d1+ -0.0468 -0.0685 0.0127 0.0337 0.0116 -0.0086 0.0100 -0.0063 -0.0191 -0.0067 21 FE1 3d1+ 0.1069 0.2863 -0.0435 -0.0925 -0.0707 0.0185 -0.0186 0.0438 0.0842 0.0247 22 FE1 3d1+ -0.0279 0.1048 0.0230 0.1258 0.0536 -0.0614 0.0923 0.0892 0.0647 0.0000 23 FE1 3d2+ -0.1096 0.0970 -0.0175 -0.0351 0.0075 0.0020 0.0031 -0.0022 0.0017 -0.0006 24 FE1 3d2+ 0.2725 -0.3135 0.0521 0.0935 0.0051 -0.0016 -0.0165 -0.0103 -0.0272 -0.0029 25 FE1 3d2+ -0.1123 0.0909 -0.0163 0.0122 -0.0166 -0.0290 0.0528 -0.0761 -0.0480 -0.0202 26 FE1 4f0 0.0001 0.0322 -0.4148 0.2221 0.0325 -0.2400 -0.0346 0.0014 0.0262 -0.0821 27 FE1 4f1+ 0.0236 0.5475 0.3199 0.6553 0.3215 -0.0236 -0.0237 -0.0871 -0.1097 -0.0334 28 FE1 4f2+ 0.0789 -0.2338 0.0138 0.0456 0.0084 -0.0174 0.0243 -0.2444 -0.3559 -0.1022 29 FE1 4f3+ 0.0025 0.0217 0.0900 -0.0295 0.0004 0.0319 0.2257 -0.0051 -0.0752 0.1291 30 FE2 1s 0.0029 -0.0040 -0.1102 0.0600 0.0052 0.2013 -0.0959 0.0002 0.0128 -0.0698 31 FE2 1s 0.0113 -0.0160 -0.4559 0.2465 0.0215 0.8388 -0.4123 0.0011 0.0571 -0.3098 32 FE2 1s -0.0063 0.0114 0.3559 -0.1847 -0.0158 -0.6476 0.3723 -0.0022 -0.0575 0.3123 33 FE2 1s -0.0324 -0.0117 0.0780 -0.0832 -0.0034 -0.6514 0.0195 0.0017 0.0170 -0.0957 34 FE2 1s 0.0826 0.1051 -1.1969 0.3752 0.0330 0.4094 1.1516 0.0321 0.1635 -0.9792 35 FE2 1s 0.0016 -0.0037 -0.1101 0.0473 0.0046 -0.0269 0.1303 0.0036 0.0142 -0.0653 36 FE2 2px 0.0240 0.0167 0.0080 0.0252 -0.0624 -0.0007 -0.0003 0.0310 0.0290 0.0066 37 FE2 2px 0.2653 0.1808 0.0919 0.2906 -0.7352 -0.0080 -0.0036 0.3693 0.3457 0.0788 38 FE2 2px -0.3291 -0.2309 -0.1138 -0.3598 0.9046 0.0099 0.0048 -0.4899 -0.4575 -0.1043 39 FE2 2px 0.3325 -0.0097 0.1164 0.2837 -0.2157 -0.0166 -0.0008 0.5379 0.4621 0.1051 40 FE2 2px 0.0635 -0.0191 0.0256 0.0616 -0.0149 -0.0017 0.0011 0.0145 0.0098 0.0006 41 FE2 2pz -0.0007 -0.0008 -0.0147 0.0087 0.0003 0.0592 0.0102 0.0001 0.0052 -0.0224 42 FE2 2pz -0.0077 -0.0100 -0.1714 0.1022 0.0034 0.6923 0.1170 0.0012 0.0604 -0.2612 43 FE2 2pz 0.0092 0.0103 0.2064 -0.1202 -0.0035 -0.8621 -0.1682 -0.0025 -0.0834 0.3638 44 FE2 2pz 0.0180 0.0010 -0.2104 0.0575 -0.0088 0.2222 0.6919 0.0244 0.1535 -0.6788 45 FE2 2pz 0.0109 0.0295 -0.3945 0.1336 0.0140 -0.0769 0.4186 0.0117 0.0398 -0.2439 46 FE2 3d0 0.0004 -0.0065 0.0814 -0.0331 -0.0014 0.0119 0.0254 -0.0018 -0.0129 0.0515 47 FE2 3d0 0.0002 0.0181 -0.2408 0.0936 0.0031 -0.0743 -0.0159 0.0069 0.0378 -0.1562 48 FE2 3d0 -0.0142 -0.0250 0.0400 -0.0118 0.0088 -0.0522 0.2699 -0.0027 0.0343 -0.1425 49 FE2 3d1+ 0.1430 0.0326 0.0054 0.0219 -0.0647 -0.0028 -0.0001 0.0120 -0.0158 -0.0023 50 FE2 3d1+ -0.3279 -0.1395 -0.0149 -0.0741 0.2794 0.0106 -0.0018 -0.0418 0.0185 0.0007 51 FE2 3d1+ 0.3099 0.0126 0.0180 0.0811 0.1134 -0.0333 0.0417 0.1009 0.0230 0.0004 52 FE2 3d2+ -0.2506 -0.0165 0.0209 0.0481 -0.0804 -0.0012 -0.0013 0.0221 0.0707 0.0150 53 FE2 3d2+ 0.6089 -0.0016 -0.0550 -0.1311 0.2777 0.0023 0.0068 -0.0668 -0.1993 -0.0434 54 FE2 3d2+ -0.3064 0.0415 0.0582 0.0761 -0.0820 0.0282 -0.0438 0.0816 0.1990 0.0494 55 FE2 4f0 0.0026 -0.0036 0.3008 -0.1519 -0.0149 -0.2171 -0.4609 -0.0067 -0.0105 0.1988 56 FE2 4f1+ 0.0477 0.0670 -0.0088 0.0073 -0.2653 -0.0014 0.0077 -0.8791 0.3465 0.0555 57 FE2 4f2+ -0.1500 0.0309 0.0249 0.0934 -0.5079 -0.0099 -0.0091 -0.0948 -0.7270 -0.1459 58 FE2 4f3+ -0.0009 -0.0033 -0.2237 0.1219 0.0164 0.2189 0.1066 -0.0220 -0.1836 0.8911 59 H1 1s 0.0740 0.0449 -0.0099 -0.0236 -0.0482 0.0330 0.0160 0.0334 0.0114 0.0109 60 H1 1s 0.0385 0.0819 -0.0367 0.1359 0.0052 -0.0654 0.0927 -0.1066 -0.0093 0.0108 61 H23 1s -0.0709 -0.0471 0.0244 0.0285 0.0483 0.0577 0.0388 -0.0338 -0.0178 0.0102 62 H23 1s -0.0369 -0.0532 -0.1923 -0.0297 0.0078 -0.0734 0.1163 0.1106 -0.0079 0.0380 63 O1 1s -0.2178 0.3396 -0.0422 -0.0033 -0.2723 0.2629 0.0151 0.0828 0.0996 0.0074 64 O1 1s -0.3528 0.4359 -0.0921 0.0398 -0.3277 0.2779 0.0571 0.0733 0.0885 0.0596 65 O1 2px 0.0133 0.1068 -0.0154 0.0057 -0.0926 0.1097 0.0368 0.0244 0.0293 0.0004 66 O1 2px -0.0427 -0.3671 0.0798 -0.0738 0.2834 -0.1954 -0.1432 -0.0421 -0.0784 -0.0599 67 O1 2px -0.1094 -0.1272 0.0685 -0.0745 0.0694 -0.0147 -0.0954 0.0001 -0.0544 0.0034 68 O1 2pz -0.0324 -0.0579 -0.1058 0.0664 -0.0610 0.0120 0.0051 -0.0249 -0.0012 -0.0366 69 O1 2pz 0.0954 0.1608 0.1917 -0.1064 0.1743 -0.0257 -0.0049 0.1061 0.0803 0.0517 70 O1 2pz -0.0273 -0.0711 -0.0756 0.1790 -0.1160 0.0951 -0.0607 0.1244 0.1305 -0.0192 71 O1 3d0 -0.3199 0.1092 0.0431 0.0519 -0.0422 0.1046 -0.0785 -0.0444 0.0538 -0.0590 72 O1 3d1+ 0.0527 -0.3052 -0.1466 0.4137 -0.2446 0.0535 -0.1290 0.0788 0.1186 -0.0319 73 O1 3d2+ 0.0441 0.1824 -0.0036 -0.0734 -0.1817 0.2103 0.0309 0.1129 0.0716 -0.0238 74 O23 1s 0.2086 -0.2759 -0.0049 0.0352 0.2720 0.5200 0.0282 -0.0878 -0.1073 -0.0574 75 O23 1s 0.3403 -0.3366 -0.1230 0.0563 0.3322 0.5560 0.1050 -0.0801 -0.1460 0.0391 76 O23 2px -0.1381 0.0860 -0.0153 -0.0445 -0.1001 -0.1060 -0.0421 0.0609 0.0539 0.0185 77 O23 2px 0.2756 -0.2324 -0.0192 0.1266 0.2644 0.1870 0.1564 -0.1424 -0.1411 0.0084 78 O23 2px -0.4549 -0.0072 -0.0477 0.1010 -0.0029 0.0217 0.0869 -0.0071 0.0339 -0.0056 79 O23 2py 0.0927 0.0612 0.0103 -0.0025 -0.0519 -0.1985 -0.0506 -0.0063 0.0023 0.0101 80 O23 2py -0.1991 -0.2421 -0.1350 0.0101 0.1894 0.3660 0.2102 0.0332 -0.0595 0.0608 81 O23 2py 0.1550 -0.1244 -0.1545 0.0254 0.0955 0.0266 0.1627 0.0169 -0.0628 -0.0370 82 O23 2pz 0.0317 0.0393 -0.2294 0.0935 0.0800 0.0200 0.0217 0.0242 0.0301 -0.0664 83 O23 2pz -0.0966 -0.1091 0.3863 -0.1942 -0.2147 -0.0428 -0.0390 -0.1001 -0.1228 0.0408 84 O23 2pz 0.0826 0.1721 -0.4244 -0.0799 0.1265 0.0878 0.0798 -0.1222 -0.1360 -0.1588 85 O23 3d2- 0.4241 -0.1652 0.1165 0.0842 0.1590 0.3328 0.0823 -0.1198 -0.1021 -0.0961 86 O23 3d1- 0.2410 -0.1009 0.5297 -0.0798 -0.2091 -0.1369 0.2381 0.0106 -0.0430 0.0901 87 O23 3d0 0.3213 -0.0991 0.0152 -0.0732 0.0364 0.2161 -0.1630 0.0445 -0.0092 -0.1381 88 O23 3d1+ -0.3079 -0.3444 0.4179 0.2142 -0.1862 -0.0967 0.1518 0.1413 0.2349 0.1070 89 O23 3d2+ 0.7988 0.0958 -0.0443 0.0037 -0.0794 -0.1952 -0.0603 0.0104 -0.1014 0.0288 90 N12 1s 0.0037 -0.0294 0.0157 0.0165 0.0050 0.0004 -0.0112 -0.0046 0.0001 0.0028 91 N12 2px 0.0129 0.0698 -0.0388 -0.0460 -0.0178 -0.0117 0.0427 0.0041 -0.0054 -0.0094 92 N12 2px 0.0624 -0.0463 -0.0551 0.0089 0.0292 -0.0947 0.1504 -0.0089 0.0033 -0.0373 93 N12 2py -0.0313 0.1058 -0.0564 -0.0566 -0.0168 -0.0232 0.0778 0.0096 0.0055 -0.0136 94 N12 2py -0.0332 0.0447 -0.1335 0.0038 -0.0133 -0.2019 0.3224 0.0020 -0.0017 -0.0778 95 N12 2pz -0.0060 0.0906 -0.0486 -0.0411 -0.0156 -0.0385 0.1023 0.0089 0.0065 -0.0147 96 N12 2pz 0.0126 -0.0231 -0.0993 0.0384 -0.0013 -0.1181 0.3130 -0.0108 -0.0030 -0.0248 97 N3 1s 0.0018 0.0245 0.0000 -0.0132 -0.0029 0.0053 -0.0139 0.0036 0.0000 0.0024 98 N3 2px -0.0050 0.0418 -0.0099 -0.0341 -0.0089 0.0014 -0.0093 0.0014 -0.0077 0.0004 99 N3 2px -0.0318 -0.0052 0.0143 -0.0626 -0.0140 0.0656 -0.0886 -0.0167 -0.0374 0.0254 100 N3 2pz 0.0043 -0.1388 0.0171 0.0870 0.0241 -0.0392 0.0832 -0.0077 0.0083 -0.0111 101 N3 2pz 0.0374 0.0183 -0.0119 0.0759 0.0164 -0.0611 0.1372 0.0160 0.0325 -0.0027 102 N45 1s 0.0052 -0.0015 -0.0100 -0.0045 0.0218 -0.0158 0.0005 -0.0073 -0.0044 -0.0083 103 N45 2px 0.0398 0.0142 0.0284 0.0148 -0.0597 0.0137 -0.0095 0.0362 0.0269 0.0180 104 N45 2px 0.1665 -0.0313 0.0049 0.0010 0.0454 -0.1408 -0.0414 -0.0212 -0.0541 0.0339 105 N45 2py -0.0541 0.0086 0.0491 0.0232 -0.0856 0.0239 -0.0149 0.0358 0.0316 0.0271 106 N45 2py -0.0911 0.0165 0.0271 0.0023 -0.0515 -0.2113 -0.1110 0.0648 0.0646 0.0953 107 N45 2pz 0.0006 -0.0147 -0.0156 -0.0238 0.0669 -0.0017 0.0229 -0.0244 -0.0190 -0.0239 108 N45 2pz -0.1057 -0.0202 0.0353 -0.0349 0.0015 0.1779 0.1109 -0.0391 -0.0189 -0.0845 109 N6 1s -0.0118 0.0032 -0.0032 0.0066 -0.0195 -0.0062 0.0006 0.0068 0.0064 -0.0027 110 N6 2px -0.0449 0.0196 -0.0085 0.0483 -0.0971 -0.0131 0.0088 0.0468 0.0467 -0.0010 111 N6 2px 0.0553 -0.0016 0.0068 0.0242 -0.0368 0.1230 0.0485 0.0604 0.0641 -0.0273 112 N6 2pz -0.0132 0.0177 0.0022 0.0247 -0.0651 -0.0003 0.0105 0.0236 0.0247 -0.0049 113 N6 2pz 0.1332 0.0020 0.0245 0.0204 -0.0054 0.0684 0.0681 0.0396 0.0470 -0.0313 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0013 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s -0.2477 -0.0441 -0.1444 -0.1043 0.0059 -0.0062 0.0317 -0.0001 -0.1352 -0.0646 2 FE1 1s -1.1039 -0.1950 -0.6375 -0.4707 0.0372 -0.0346 0.1888 -0.0016 -0.7366 -0.3516 3 FE1 1s 1.1049 0.1874 0.6059 0.4812 -0.0847 0.0622 -0.3879 0.0074 1.0663 0.4857 4 FE1 1s -0.6220 -0.0938 -0.3211 -0.5178 0.1724 -0.1408 1.4755 0.1529 -1.4885 -1.0012 5 FE1 1s 0.2539 0.2971 1.1839 -1.8043 1.2932 -0.4417 2.3330 -0.5966 -2.2956 -0.1138 6 FE1 1s 0.0124 0.0063 0.0770 -0.1620 -0.0348 0.0188 0.0248 -0.0032 0.0127 -0.0570 7 FE1 2px 0.0016 -0.0184 0.0030 -0.0003 -0.0115 -0.0062 0.0031 -0.0061 -0.0026 0.0032 8 FE1 2px 0.0191 -0.2225 0.0354 -0.0039 -0.1493 -0.0814 0.0710 -0.1038 -0.0720 0.0918 9 FE1 2px -0.0289 0.3119 -0.0509 0.0047 0.2946 0.1478 -0.1425 0.1845 0.1520 -0.1597 10 FE1 2px 0.0419 -0.3814 0.0620 0.0061 -1.4299 -0.3599 0.6361 -0.0320 -0.8927 0.3313 11 FE1 2px -0.0127 0.0326 -0.0016 0.0045 0.1230 -0.1459 0.0653 -0.1512 -0.0971 0.2184 12 FE1 2pz -0.0052 -0.0022 -0.0171 0.0034 -0.0010 0.0003 -0.0002 0.0010 0.0062 0.0016 13 FE1 2pz -0.0735 -0.0280 -0.2133 0.0440 -0.0109 0.0044 -0.0073 0.0219 0.1096 0.0156 14 FE1 2pz 0.0932 0.0418 0.3143 -0.0800 0.0345 -0.0150 0.0572 -0.0428 -0.2737 -0.0559 15 FE1 2pz -0.1128 -0.1350 -0.8140 0.6820 -0.3895 0.1980 -1.5613 0.1143 1.9303 0.8354 16 FE1 2pz -0.0275 -0.0556 -0.2847 0.6362 -0.1305 0.0378 -0.3220 0.1252 0.4023 0.1659 17 FE1 3d0 -0.0033 -0.0104 -0.0451 0.0304 -0.0503 0.0205 -0.1102 0.0070 0.0973 0.0196 18 FE1 3d0 0.0092 0.0415 0.1774 -0.1704 0.1948 -0.0851 0.5167 -0.0285 -0.4582 -0.1408 19 FE1 3d0 0.0297 -0.0166 0.2149 -0.0471 -0.4329 0.1433 -0.6021 0.0280 0.3182 -0.0810 20 FE1 3d1+ 0.0042 -0.0212 -0.0018 0.0013 -0.2011 0.0213 0.0479 0.0148 -0.0554 0.0263 21 FE1 3d1+ -0.0169 0.0553 -0.0012 -0.0060 0.8062 -0.1166 -0.2273 -0.1924 0.2878 -0.0443 22 FE1 3d1+ -0.0433 0.0175 -0.0656 -0.0261 -0.2368 0.2046 -0.0911 0.0645 0.2151 0.1720 23 FE1 3d2+ -0.0017 -0.0380 0.0005 -0.0050 0.1542 -0.0152 -0.0129 0.0108 -0.0022 0.0487 24 FE1 3d2+ 0.0117 0.0996 0.0058 0.0186 -0.6113 0.0984 0.0783 0.0280 -0.0403 -0.2209 25 FE1 3d2+ -0.0600 -0.0629 -0.0470 -0.0432 0.7326 -0.7741 0.1574 -0.0783 -0.3774 0.8456 26 FE1 4f0 -0.0743 -0.0120 -0.0950 0.1165 0.0188 -0.0073 0.0299 0.0026 -0.0095 0.0226 27 FE1 4f1+ -0.0018 -0.0628 0.0205 0.0050 -0.0866 0.0095 0.0200 0.0700 -0.0341 -0.0434 28 FE1 4f2+ 0.0799 -0.8199 0.1080 -0.0192 0.1417 0.0154 -0.0328 -0.0377 0.0583 -0.0114 29 FE1 4f3+ 0.8118 0.0383 -0.4727 0.0463 0.0318 -0.0114 0.0420 -0.0062 -0.0746 -0.0134 30 FE2 1s -0.0241 -0.0221 -0.1875 -0.4032 -0.0270 0.0129 -0.1443 -0.0005 0.0740 0.0935 31 FE2 1s -0.1014 -0.0962 -0.8175 -1.7768 -0.1300 0.0644 -0.7455 0.0005 0.4140 0.5131 32 FE2 1s 0.0793 0.0888 0.7597 1.6898 0.1526 -0.0794 0.9083 -0.0196 -0.6726 -0.7437 33 FE2 1s 0.1050 -0.0127 -0.3348 -0.8280 -0.0674 0.0584 -0.8669 0.1681 1.5588 1.4113 34 FE2 1s -0.2166 -0.2681 -1.0212 2.2955 -1.1354 0.3903 -1.9653 0.4563 2.2267 0.2532 35 FE2 1s -0.0143 -0.0087 -0.0900 0.0852 -0.0015 -0.0049 -0.1203 0.0126 0.0010 0.0025 36 FE2 2px 0.0045 -0.0201 0.0033 -0.0006 0.0094 0.0105 -0.0016 -0.0027 0.0027 -0.0009 37 FE2 2px 0.0555 -0.2466 0.0415 -0.0077 0.1196 0.1929 -0.0187 -0.0513 0.0322 -0.0168 38 FE2 2px -0.0720 0.3201 -0.0535 0.0111 -0.2058 -0.3682 0.0402 0.0504 -0.0664 0.0606 39 FE2 2px 0.0595 -0.1680 0.0299 -0.0132 0.4439 1.7374 -0.2622 0.9556 0.3001 -0.7529 40 FE2 2px 0.0033 0.0138 0.0001 0.0063 0.0107 0.0573 -0.0744 -0.1148 0.0778 -0.0579 41 FE2 2pz -0.0102 -0.0049 -0.0187 0.0437 -0.0018 0.0007 -0.0068 -0.0002 0.0018 0.0024 42 FE2 2pz -0.1225 -0.0583 -0.2266 0.5410 -0.0196 0.0081 -0.1233 -0.0043 0.0261 0.0466 43 FE2 2pz 0.1607 0.0791 0.3033 -0.7652 0.0417 -0.0186 0.2483 0.0019 -0.1100 -0.1304 44 FE2 2pz -0.0969 -0.1225 -0.5457 1.7005 -0.2142 0.1259 -0.8713 0.1839 1.9048 1.2186 45 FE2 2pz -0.0523 -0.0603 -0.2940 0.3279 -0.3016 0.1019 -0.6396 0.1024 0.4957 -0.0336 46 FE2 3d0 0.0069 0.0134 0.0689 -0.0917 0.0117 -0.0063 0.0067 -0.0146 -0.1082 -0.0507 47 FE2 3d0 -0.0088 -0.0421 -0.2317 0.2795 -0.0600 0.0302 -0.0665 0.0674 0.5236 0.2274 48 FE2 3d0 -0.0565 0.0126 0.0838 0.3027 0.1153 -0.0176 -0.2476 -0.1717 -0.5717 0.1556 49 FE2 3d1+ -0.0021 -0.0021 -0.0004 -0.0018 -0.0225 -0.2495 -0.0164 -0.0562 0.0220 -0.0047 50 FE2 3d1+ 0.0038 0.0371 -0.0027 0.0081 0.0494 1.0086 0.0621 0.4015 -0.1077 -0.0706 51 FE2 3d1+ -0.0378 0.0625 -0.0506 -0.0245 0.1813 -0.4793 -0.2249 0.3695 0.3392 -0.6709 52 FE2 3d2+ 0.0132 -0.0566 0.0097 -0.0022 -0.0455 -0.1248 -0.0106 0.0141 0.0082 0.0380 53 FE2 3d2+ -0.0387 0.1708 -0.0318 0.0068 0.1295 0.5365 0.0441 0.0563 -0.0482 -0.1909 54 FE2 3d2+ 0.0435 -0.0627 0.0434 0.0125 0.2021 -0.2762 -0.2471 0.4165 0.2036 0.3564 55 FE2 4f0 -0.3021 -0.1512 -0.6484 0.1775 -0.0222 0.0078 -0.0430 -0.0042 0.0016 -0.0108 56 FE2 4f1+ 0.0079 0.0803 -0.0071 -0.0026 -0.0019 0.0607 -0.0011 0.0838 -0.0070 -0.0517 57 FE2 4f2+ -0.0889 0.3258 -0.0535 0.0113 0.0399 0.1024 -0.0082 0.0882 -0.0029 -0.0212 58 FE2 4f3+ -0.1381 -0.0292 0.0623 0.0498 -0.0080 0.0043 -0.0165 0.0041 0.0489 0.0366 59 H1 1s 0.0053 -0.0260 0.0019 -0.0116 0.0399 0.0213 -0.4920 -0.8380 -0.2403 -0.4702 60 H1 1s 0.0045 0.0952 -0.0082 -0.0324 -0.1253 0.3207 -0.2149 -0.7860 0.0296 1.0872 61 H23 1s 0.0031 0.0258 -0.0079 -0.0166 -0.0863 0.0134 -1.0308 0.6472 -0.8954 0.4715 62 H23 1s 0.0809 -0.0740 0.0521 -0.0820 0.0627 -0.2639 -0.6818 0.6675 -0.0026 -1.2762 63 O1 1s 0.0133 -0.1050 -0.0285 -0.0221 0.3328 -0.6019 -0.1001 -0.0394 0.3973 -0.2111 64 O1 1s 0.0627 -0.0447 -0.0372 -0.0416 0.4813 -0.9699 -0.2071 -0.0930 0.7392 -0.5309 65 O1 2px -0.0048 -0.0307 -0.0284 -0.0274 0.0071 -0.0083 -0.1746 -0.3688 0.0196 0.1752 66 O1 2px -0.0332 0.0348 0.0553 0.0936 -0.2391 0.2889 0.7831 1.4793 -0.1068 -0.4396 67 O1 2px 0.0293 0.0409 0.0354 0.1184 -0.3769 0.2588 0.0115 0.3786 0.0790 -0.4086 68 O1 2pz -0.0211 -0.0347 -0.0612 0.0598 -0.1236 -0.1623 0.0987 -0.1295 -0.2381 -0.0110 69 O1 2pz 0.0710 0.1122 0.0743 -0.1055 0.5520 0.6919 -0.4775 0.4370 0.9314 0.0510 70 O1 2pz 0.0376 -0.0593 -0.0079 0.2270 -0.1261 0.6848 -0.6529 0.1111 0.5517 -0.3373 71 O1 3d0 -0.0181 -0.0081 0.0158 0.0844 0.0648 -0.0462 -0.1724 -0.3557 -0.0344 -0.0883 72 O1 3d1+ 0.0238 -0.0575 -0.1222 -0.0190 -0.3884 -0.3339 0.1559 -0.0488 -0.1801 -0.0367 73 O1 3d2+ -0.0404 -0.1253 -0.0501 -0.0824 0.1355 -0.2473 0.2391 0.4671 0.1725 0.0837 74 O23 1s 0.0119 0.0570 -0.0823 -0.0180 -0.5702 0.6756 0.3990 0.1082 0.1381 -0.1236 75 O23 1s 0.1496 0.0051 -0.0641 -0.0547 -0.8851 1.0994 0.6824 0.2228 0.2010 -0.1483 76 O23 2px 0.0275 -0.1009 0.0478 0.0156 -0.0824 0.1015 0.2130 -0.0780 0.1088 -0.1235 77 O23 2px -0.0051 0.2316 -0.0925 -0.0640 0.1108 -0.1500 -0.7840 0.3506 -0.4239 0.2984 78 O23 2px -0.0244 0.0428 -0.0537 -0.1423 0.2278 -0.4204 -0.0920 0.3755 0.1279 -0.0103 79 O23 2py -0.0010 0.0411 0.0435 0.0483 0.1255 -0.1072 0.2777 -0.3211 0.1263 0.3916 80 O23 2py 0.1164 -0.1017 -0.0600 -0.1488 -0.5915 0.5658 -1.1070 1.2496 -0.6438 -1.2344 81 O23 2py -0.0214 0.0277 -0.0568 -0.1847 -0.4486 0.5069 0.0169 0.0889 -0.0965 -0.6048 82 O23 2pz -0.0627 0.0049 -0.1477 0.1166 0.1919 0.1245 -0.0013 0.0847 -0.2204 -0.1354 83 O23 2pz 0.2069 -0.0641 0.2320 -0.1957 -0.8186 -0.5496 -0.1766 -0.2886 0.8573 0.6764 84 O23 2pz -0.1062 -0.0566 -0.1874 0.3763 -0.7353 -0.4117 -0.7860 0.1360 0.5100 0.3543 85 O23 3d2- -0.1412 0.2222 -0.1624 -0.1237 -0.0389 0.1135 0.5248 -0.3735 0.4146 -0.1008 86 O23 3d1- 0.0173 -0.0325 0.2454 0.0461 -0.5061 -0.3401 -0.1146 -0.0499 0.1535 0.2180 87 O23 3d0 -0.0369 -0.0018 0.0378 0.1739 -0.0610 0.0526 -0.2960 0.2787 -0.3354 0.1416 88 O23 3d1+ 0.0077 0.0364 0.1198 0.0169 -0.0071 -0.0163 -0.1087 0.0114 0.1319 0.0887 89 O23 3d2+ 0.0251 0.2091 0.0470 0.0769 0.1343 -0.2498 -0.3606 0.0914 -0.1360 0.0860 90 N12 1s -0.0054 0.0096 0.0051 -0.0085 0.0221 -0.0183 0.0173 -0.0001 -0.0026 0.0123 91 N12 2px -0.0193 -0.0358 -0.0280 0.0056 -0.0474 -0.0251 0.1537 -0.0150 -0.2532 0.1716 92 N12 2px -0.0761 0.0109 -0.0835 0.0222 -0.0492 0.1183 -0.1290 0.0500 0.1330 -0.1377 93 N12 2py -0.0354 -0.0428 -0.0529 0.0102 -0.0361 0.0329 0.0985 -0.0081 -0.0868 -0.1807 94 N12 2py -0.1693 -0.0911 -0.1795 0.0052 -0.0804 -0.1330 -0.1171 0.0500 0.0879 0.1836 95 N12 2pz -0.0304 -0.0323 -0.0480 0.0071 -0.0497 0.0338 -0.2019 -0.0381 0.2374 0.1037 96 N12 2pz -0.1153 -0.0546 -0.1570 -0.0368 -0.0288 -0.0733 0.0745 0.0284 -0.0125 -0.0837 97 N3 1s 0.0008 -0.0066 0.0077 -0.0040 -0.0048 0.0109 0.0252 -0.0078 -0.0147 0.0019 98 N3 2px 0.0080 -0.0215 0.0163 -0.0033 -0.1294 0.0592 -0.0721 0.0711 0.0994 -0.1607 99 N3 2px 0.0574 -0.0079 0.0706 -0.0266 0.0505 -0.0906 0.0827 0.0416 -0.1390 -0.0456 100 N3 2pz -0.0383 0.0388 -0.0534 0.0060 0.0768 -0.0308 -0.0516 0.0600 0.0128 -0.0514 101 N3 2pz -0.0799 0.0111 -0.0850 -0.0310 0.0878 0.0656 0.0902 -0.0130 -0.0061 -0.0463 102 N45 1s -0.0036 0.0067 -0.0079 -0.0099 0.0118 -0.0169 -0.0047 0.0064 0.0075 0.0181 103 N45 2px 0.0102 -0.0210 0.0096 -0.0379 0.0038 0.1023 -0.0176 0.1311 0.0747 0.0725 104 N45 2px -0.0070 0.0512 0.0165 -0.2986 -0.0195 -0.1968 -0.0164 -0.0036 -0.0802 -0.2248 105 N45 2py 0.0157 -0.0320 0.0153 -0.0667 -0.0150 0.0428 0.0274 -0.0716 0.0666 -0.0168 106 N45 2py 0.0382 -0.0237 0.0836 -0.5041 0.1179 0.0528 -0.0467 0.1095 -0.2617 0.1009 107 N45 2pz -0.0127 0.0216 -0.0107 0.0704 0.0057 -0.0324 -0.0085 0.1126 0.1640 0.0050 108 N45 2pz -0.0368 0.0015 0.0663 0.5065 -0.1054 0.0086 -0.0264 -0.1288 -0.2643 0.0931 109 N6 1s 0.0011 -0.0080 -0.0022 -0.0035 -0.0129 0.0131 0.0045 -0.0057 0.0038 -0.0096 110 N6 2px 0.0040 -0.0423 0.0003 0.0378 -0.0079 0.0761 0.0120 -0.0143 -0.0628 -0.1015 111 N6 2px 0.0016 -0.0382 -0.0179 0.2919 -0.0035 -0.0093 -0.0692 0.1911 0.2119 -0.0441 112 N6 2pz 0.0014 -0.0257 -0.0007 0.0344 -0.0054 0.0350 0.0240 -0.0904 0.0519 0.1579 113 N6 2pz -0.0261 -0.0131 0.0206 0.2281 0.1301 0.0049 -0.0572 0.0505 -0.0662 -0.0258 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0320 0.0174 -0.0703 -0.1679 0.0172 -0.0318 0.0227 -0.0589 -0.1371 -0.0193 2 FE1 1s -0.1748 0.0937 -0.3971 -0.9298 0.1002 -0.1932 0.1334 -0.3544 -0.8383 -0.1182 3 FE1 1s 0.2472 -0.1158 0.6218 1.2503 -0.1515 0.3494 -0.1928 0.5457 1.2706 0.1929 4 FE1 1s -0.3080 0.3301 -1.4868 -3.2005 0.4891 -1.0557 0.7582 -1.5633 -4.5157 -0.3880 5 FE1 1s -1.0465 -0.4384 0.0226 -2.4054 -2.0254 -0.1248 -1.6270 1.0270 -0.2470 0.1282 6 FE1 1s -0.1018 -0.0120 0.0818 -0.5268 -0.1053 -0.1402 -0.0626 -0.0485 -0.1040 0.0001 7 FE1 2px 0.0004 0.0012 0.0001 -0.0001 0.0013 0.0003 0.0032 0.0004 0.0007 -0.0050 8 FE1 2px 0.0135 -0.0458 -0.0091 0.0059 -0.0255 0.0345 0.0239 0.0000 0.0042 0.1140 9 FE1 2px -0.0676 0.0710 -0.0046 -0.0116 0.0454 -0.0686 -0.0490 -0.0206 -0.0093 -0.2157 10 FE1 2px 1.0735 0.0693 0.5238 0.0163 0.1826 0.2290 -0.2525 0.3711 -0.0100 1.0440 11 FE1 2px -0.0848 -0.1565 -0.0760 0.0419 -0.0466 0.0956 -0.2623 -0.0130 -0.0390 0.5101 12 FE1 2pz 0.0019 0.0000 0.0010 0.0033 0.0000 0.0011 -0.0007 -0.0001 -0.0034 -0.0008 13 FE1 2pz 0.0387 0.0095 0.0167 0.1252 0.0391 -0.0261 0.0195 0.0272 0.0378 0.0164 14 FE1 2pz -0.0927 -0.0165 -0.0679 -0.2710 -0.0674 0.0034 -0.0326 -0.0762 -0.1109 -0.0441 15 FE1 2pz 0.9528 0.0659 0.5959 1.9900 0.1121 0.9285 -0.0390 0.7036 1.3797 0.3148 16 FE1 2pz 0.5172 0.1507 -0.4160 0.8495 0.4822 0.4263 0.3769 -0.2166 -0.0546 -0.0188 17 FE1 3d0 0.0131 0.0026 0.0609 0.0096 0.0034 0.0099 0.0051 -0.0010 -0.0011 0.0043 18 FE1 3d0 -0.1358 -0.0197 -0.1924 -0.1243 -0.0083 -0.0705 -0.0107 -0.0111 -0.0246 -0.0156 19 FE1 3d0 -0.3056 -0.0488 0.3341 -0.8580 -0.1014 -0.7132 -0.0297 -0.3271 -0.1310 -0.1853 20 FE1 3d1+ 0.0720 -0.0275 0.0405 0.0069 -0.0767 -0.0036 -0.0451 0.0254 -0.0181 -0.0358 21 FE1 3d1+ -0.4173 0.1112 -0.2129 -0.0339 0.2847 0.0121 0.2971 -0.1148 0.0759 0.1965 22 FE1 3d1+ -0.3169 -0.2508 0.0056 0.0451 -1.0982 -0.2375 -0.2763 -0.5359 -0.1128 -0.5435 23 FE1 3d2+ 0.0203 0.0085 0.0466 -0.0088 -0.0380 -0.0149 0.0506 -0.0032 -0.0046 0.0266 24 FE1 3d2+ 0.0161 -0.0397 -0.1374 0.0397 0.1702 0.0587 -0.2543 0.0332 0.0149 -0.1454 25 FE1 3d2+ 0.5606 0.0218 0.6499 -0.0976 -0.8040 -0.0870 0.3598 -0.0608 -0.0498 0.1619 26 FE1 4f0 0.0519 0.0094 -0.0823 0.0422 0.0122 0.0173 0.0080 -0.0151 -0.0433 -0.0090 27 FE1 4f1+ 0.0641 -0.0014 0.0152 0.0027 0.0218 0.0097 -0.0090 0.0163 0.0054 0.0117 28 FE1 4f2+ -0.0959 0.0169 -0.0536 0.0046 -0.0103 -0.0017 -0.0030 -0.0037 -0.0053 0.0176 29 FE1 4f3+ -0.0093 -0.0012 -0.0422 -0.0029 0.0021 -0.0138 -0.0019 -0.0120 -0.0071 -0.0100 30 FE2 1s 0.1442 0.0197 -0.1098 0.1682 0.0256 0.0771 0.0169 -0.0155 -0.1174 -0.0103 31 FE2 1s 0.7963 0.1105 -0.6167 0.9390 0.1423 0.4233 0.0974 -0.0935 -0.7227 -0.0637 32 FE2 1s -1.1704 -0.1697 0.9420 -1.3178 -0.1918 -0.5063 -0.1375 0.1400 1.0682 0.0952 33 FE2 1s 2.5098 0.4096 -2.1617 3.1571 0.8045 1.0610 0.6667 -0.6499 -3.8966 -0.1478 34 FE2 1s 0.6194 0.1667 0.5169 2.6279 1.3890 -0.2699 0.9188 -0.2344 3.5262 -0.0529 35 FE2 1s 0.0501 0.0216 0.0231 0.5120 0.1391 0.1389 0.1020 0.0651 0.1139 0.0128 36 FE2 2px -0.0035 -0.0010 -0.0021 0.0002 -0.0021 0.0000 0.0023 0.0029 -0.0011 0.0080 37 FE2 2px -0.0220 -0.0331 -0.0061 0.0012 -0.0326 -0.0138 0.0689 -0.0928 0.0241 -0.1525 38 FE2 2px 0.0479 0.0916 0.0291 -0.0074 0.0899 0.0245 -0.1413 0.1692 -0.0434 0.3032 39 FE2 2px -0.1236 -0.8346 -0.2639 0.0882 -0.5319 -0.1323 0.1283 -0.5970 0.0846 -1.3225 40 FE2 2px 0.0213 0.0651 0.0983 -0.0177 0.1872 -0.0850 -0.0292 -0.4443 0.1314 -0.7432 41 FE2 2pz 0.0032 0.0004 -0.0017 0.0032 0.0000 -0.0005 -0.0002 0.0008 0.0019 0.0000 42 FE2 2pz 0.0635 0.0079 -0.0259 0.1097 0.0086 0.0886 0.0017 0.0012 0.0075 -0.0047 43 FE2 2pz -0.1897 -0.0271 0.1125 -0.2638 -0.0205 -0.1493 -0.0066 -0.0017 0.0066 0.0139 44 FE2 2pz 1.9484 0.3094 -1.2612 2.2878 0.3442 0.3592 0.2248 0.0507 -0.4924 0.0232 45 FE2 2pz 0.0058 0.0395 0.4288 1.1606 0.4200 -0.1450 0.2890 0.1216 0.9699 0.0528 46 FE2 3d0 -0.0849 -0.0175 0.0677 0.0061 0.0083 0.0146 0.0015 -0.0066 -0.0167 -0.0025 47 FE2 3d0 0.3669 0.0724 -0.2364 0.0625 -0.0221 -0.0408 0.0055 0.0491 0.0680 0.0193 48 FE2 3d0 0.0347 -0.1345 0.0451 1.6911 0.2282 0.2669 -0.0839 -0.0232 -0.0023 0.0599 49 FE2 3d1+ -0.0194 0.0508 0.0038 0.0081 -0.0375 -0.0044 0.0192 -0.0367 0.0069 -0.0351 50 FE2 3d1+ 0.1392 -0.2549 -0.0039 -0.0177 0.1283 0.0159 -0.1838 0.1561 -0.0483 0.2023 51 FE2 3d1+ -0.1214 -0.0539 -0.1192 0.1890 -1.4355 -0.1250 0.4251 -0.1041 -0.0630 -1.1167 52 FE2 3d2+ -0.0335 -0.0714 -0.0260 -0.0169 0.0563 0.0037 0.0354 0.0159 0.0084 -0.0103 53 FE2 3d2+ 0.1654 0.2196 0.1022 0.0713 -0.2401 -0.0143 -0.1898 -0.0239 -0.0494 0.0488 54 FE2 3d2+ -0.5513 -1.1351 -0.4219 -0.1892 0.7264 0.0350 0.4982 -0.3306 0.1649 0.1640 55 FE2 4f0 -0.0341 -0.0103 0.0719 0.0479 0.0068 0.0113 -0.0016 0.0142 0.0427 0.0081 56 FE2 4f1+ 0.0308 -0.0212 0.0031 0.0095 -0.0360 0.0000 -0.0106 -0.0016 -0.0024 -0.0095 57 FE2 4f2+ 0.0079 -0.0844 -0.0109 0.0014 -0.0248 0.0002 0.0053 -0.0036 -0.0028 -0.0026 58 FE2 4f3+ 0.0580 0.0105 -0.0555 0.0132 -0.0062 -0.0067 -0.0044 0.0005 0.0039 -0.0026 59 H1 1s 0.3694 -0.4306 -0.2425 -0.1014 -0.1797 -0.2472 0.2211 0.1192 0.1691 0.1269 60 H1 1s -1.2955 0.6026 0.3850 -0.3722 -0.2923 1.2605 0.3863 -0.0661 0.8525 -0.2967 61 H23 1s -0.1503 0.5527 -0.3680 -0.1642 -0.0140 -0.5610 -0.2860 0.1288 0.3198 -0.0401 62 H23 1s 0.4744 -0.7957 1.5285 -0.7484 -0.2425 2.3966 -0.9163 0.6635 1.3483 0.2952 63 O1 1s -0.3890 0.1333 0.4599 0.1196 0.4461 -0.3847 -0.3784 -0.1006 -0.0174 0.2860 64 O1 1s -0.6791 0.2618 0.9009 0.1779 0.9144 -0.7811 -0.9336 -0.1443 -0.0219 0.6874 65 O1 2px -0.3410 0.1142 0.0801 -0.1224 -0.0757 0.2515 0.1762 -0.0059 0.1505 0.0104 66 O1 2px 1.2148 -0.2412 -0.4402 0.4963 0.2459 -0.8038 -0.6366 -0.0455 -0.8765 -0.1322 67 O1 2px 0.3285 0.3609 -0.4011 0.1267 0.2591 -0.1002 -0.0813 -0.0944 -1.5004 0.1660 68 O1 2pz 0.0983 0.1282 0.1546 0.0931 0.1482 0.0117 0.0018 -0.0246 0.0422 -0.2223 69 O1 2pz -0.2331 -0.3877 -0.5061 -0.0409 -0.4571 0.0037 0.0370 0.0476 -0.0990 0.5928 70 O1 2pz 0.0514 0.0557 0.1679 0.3668 1.4745 -0.1717 0.3822 -0.6300 0.6991 -2.1129 71 O1 3d0 0.0150 -0.0062 -0.1234 -0.0189 -0.0607 -0.0421 0.0716 0.0887 0.1078 -0.0007 72 O1 3d1+ -0.0940 -0.0324 0.0109 -0.2317 -0.0429 -0.0469 -0.0438 0.0155 -0.0482 0.1008 73 O1 3d2+ -0.1733 0.1755 0.1647 0.0650 0.0646 0.0131 -0.0499 0.0333 0.0708 -0.0228 74 O23 1s -0.3837 -0.3577 0.8743 0.3495 -0.1939 -0.5393 0.5325 0.1163 0.0525 -0.0242 75 O23 1s -0.8106 -0.6660 1.6684 0.5679 -0.4627 -1.0636 1.2340 0.2802 0.2220 -0.1084 76 O23 2px -0.0408 0.3406 -0.2969 0.1672 -0.1527 -0.1997 0.2471 0.2996 -0.1649 -0.0376 77 O23 2px -0.0635 -0.8430 1.0873 -0.5757 0.3209 0.6750 -0.8397 -0.6833 0.8737 0.2155 78 O23 2px -0.3995 0.2987 0.2843 -0.1854 -0.4960 0.0271 0.2892 1.7594 1.0798 0.6545 79 O23 2py -0.0840 -0.0278 -0.3378 0.1633 0.1327 -0.4283 0.1522 -0.3468 -0.1657 -0.0191 80 O23 2py 0.1310 0.0181 1.4774 -0.6424 -0.5241 1.3928 -0.6965 1.3430 1.1498 0.0912 81 O23 2py -0.1680 -0.0240 0.6491 -0.0355 -0.2232 0.1406 -1.0618 0.2551 2.4255 0.0280 82 O23 2pz -0.3301 -0.2040 -0.0800 0.2361 -0.0242 0.0420 0.0341 -0.0406 -0.0225 0.1832 83 O23 2pz 1.2684 0.6272 0.2235 -0.2287 0.1142 0.0422 -0.1523 0.2793 0.1037 -0.4434 84 O23 2pz -0.0858 -0.1365 0.2838 1.1029 -0.4869 -0.0534 0.3108 -0.0726 0.3757 1.7021 85 O23 3d2- -0.1172 -0.1453 0.2260 0.0892 0.0158 0.0355 -0.0052 0.0004 0.1159 0.0827 86 O23 3d1- 0.1936 -0.0369 -0.0655 0.4158 0.0864 0.1558 -0.0323 0.0949 0.0535 0.1316 87 O23 3d0 0.0836 0.0322 -0.1142 -0.0360 -0.0526 -0.0939 -0.1540 0.0047 0.2283 -0.0029 88 O23 3d1+ 0.1145 0.0177 -0.0044 0.2509 -0.1116 0.0594 -0.0057 0.0300 0.0137 0.0032 89 O23 3d2+ -0.0985 0.2819 -0.1800 -0.0602 0.0737 -0.0367 -0.0825 -0.0032 -0.0823 0.0582 90 N12 1s -0.0089 -0.0048 -0.0010 -0.0186 -0.0133 -0.0026 -0.0099 0.0059 0.0405 -0.0236 91 N12 2px 0.2867 0.0133 0.1237 -0.0093 -0.1306 0.0553 0.4502 0.0841 0.0310 0.2381 92 N12 2px 0.0603 0.1709 -0.0546 -0.1450 0.3061 0.0124 0.5099 0.2161 -0.0937 0.4973 93 N12 2py -0.1369 0.0350 -0.3863 0.0929 0.1669 0.2057 -0.2353 -0.1098 0.1778 -0.1077 94 N12 2py 0.2319 0.0613 0.1130 -0.2359 -0.1099 -0.0682 0.0527 -0.3825 -0.0894 -0.1916 95 N12 2pz -0.0793 -0.0855 0.2426 -0.0015 -0.1768 -0.2202 -0.1803 0.0923 -0.1820 -0.0593 96 N12 2pz -0.0003 -0.0005 0.1841 0.1232 0.2699 -0.0643 0.1490 0.2156 -0.1179 0.0210 97 N3 1s 0.0091 -0.0082 -0.0059 -0.0020 -0.0230 0.0099 -0.0225 0.0174 0.0131 0.0186 98 N3 2px 0.0186 0.1123 0.0546 -0.0487 0.2857 -0.0378 0.3172 -0.2022 0.1642 0.1664 99 N3 2px 0.0808 0.1423 0.1573 0.0735 0.1278 0.0203 0.3259 -0.1077 0.2083 0.1707 100 N3 2pz 0.0639 0.0747 0.0426 -0.0157 0.1544 -0.0021 0.2094 -0.0434 0.0992 0.0965 101 N3 2pz -0.0960 -0.0357 -0.0248 0.0891 -0.0841 -0.0177 -0.0202 -0.2802 -0.0135 -0.0176 102 N45 1s -0.0018 -0.0115 -0.0001 0.0272 0.0021 0.0138 -0.0025 -0.0050 0.0627 0.0312 103 N45 2px -0.0335 -0.3186 -0.2208 -0.1167 -0.0498 0.0482 0.3398 0.1869 0.1449 -0.2785 104 N45 2px -0.0138 0.0766 -0.0725 0.2603 -0.4113 0.0910 0.3250 0.2142 -0.0988 -0.7038 105 N45 2py 0.2014 0.3114 -0.0649 -0.0860 -0.1782 0.0118 -0.2293 -0.3712 0.1751 0.2392 106 N45 2py -0.1830 -0.3813 -0.1684 0.3405 0.2147 0.2024 -0.0027 -0.5188 -0.1024 0.3557 107 N45 2pz 0.1567 0.0234 -0.2454 -0.0461 -0.3210 0.0776 0.0798 -0.3245 0.2285 0.0311 108 N45 2pz 0.0014 -0.0049 -0.0724 0.2716 0.2822 0.1257 -0.1290 -0.3869 0.3854 0.1794 109 N6 1s 0.0078 0.0071 0.0011 0.0152 -0.0043 0.0061 -0.0052 0.0004 0.0306 -0.0261 110 N6 2px -0.0599 0.0659 0.0964 0.1411 -0.1346 0.0009 0.0238 -0.1768 -0.0657 0.0491 111 N6 2px -0.1231 -0.2153 -0.1097 -0.1754 -0.1278 -0.0703 0.2003 -0.1783 0.1746 -0.0563 112 N6 2pz 0.1222 0.0321 -0.0574 -0.1248 0.2774 0.0089 -0.1369 0.2544 0.0338 -0.0001 113 N6 2pz 0.0170 -0.0741 -0.0397 0.1097 -0.1215 0.0101 0.0620 0.1998 0.0874 -0.1712 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s 0.1086 0.0258 -0.0263 -0.0500 0.0094 -0.0049 0.0505 0.0263 -0.0088 0.0044 2 FE1 1s 0.6799 0.1632 -0.1653 -0.3181 0.0661 -0.0310 0.3669 0.2334 -0.0604 -0.0663 3 FE1 1s -1.1351 -0.2955 0.3133 0.5685 -0.0853 0.0649 -0.5841 -0.3458 0.1679 0.0931 4 FE1 1s 1.8987 0.1251 0.2475 -0.0203 -0.0641 0.3446 0.5062 1.6704 -1.3710 0.4403 5 FE1 1s -4.0839 -0.0220 -0.7650 -1.6219 -2.6833 -3.2568 -5.8752 -15.7868 0.5153 0.8121 6 FE1 1s 0.1100 0.0229 0.0489 -0.0045 -0.1513 -0.1920 -0.1261 -0.7789 -0.7646 -0.3846 7 FE1 2px 0.0010 0.0006 -0.0069 0.0060 0.0063 0.0005 -0.0026 -0.0038 0.0018 -0.0011 8 FE1 2px -0.0239 -0.0137 0.1804 -0.1352 -0.0466 -0.0140 0.0195 0.0127 -0.0077 0.0009 9 FE1 2px 0.0499 0.0347 -0.4146 0.3060 0.0974 0.0269 -0.0537 -0.0270 0.0222 -0.0036 10 FE1 2px -0.0988 -0.6662 1.8380 -1.4774 -0.4312 -0.4223 0.3252 0.1994 -0.1937 -0.0904 11 FE1 2px -0.1179 -0.0554 0.5594 -0.3666 0.0038 -0.5881 0.0084 0.1767 -0.0913 0.0074 12 FE1 2pz 0.0010 0.0010 -0.0012 -0.0015 -0.0050 -0.0038 -0.0065 -0.0229 -0.0256 0.0609 13 FE1 2pz -0.1012 -0.0503 0.0655 0.0905 0.0413 0.0357 0.0181 0.1017 0.0733 -0.0435 14 FE1 2pz 0.2835 0.1336 -0.1759 -0.2504 -0.0901 -0.0935 -0.0049 -0.2606 -0.2159 0.1502 15 FE1 2pz -2.1622 -0.6313 0.5525 0.8274 0.6669 0.3441 0.0950 1.4765 2.9660 -0.8659 16 FE1 2pz 0.4335 -0.0975 0.2332 0.5163 0.5985 0.8748 0.8257 3.9784 0.9999 1.2360 17 FE1 3d0 0.0051 -0.0004 -0.0023 -0.0098 0.0092 -0.0135 0.0717 -0.0040 -0.0288 0.0058 18 FE1 3d0 0.0401 0.0021 0.0550 0.0696 -0.0798 0.0746 -0.4322 -0.0064 0.0987 -0.0489 19 FE1 3d0 1.5332 0.3402 -0.5516 -0.3591 0.3269 -0.4185 3.4520 0.2604 -3.3397 0.7260 20 FE1 3d1+ 0.0015 -0.0058 -0.0135 0.0129 -0.0348 0.0185 0.0094 0.0076 0.0049 0.0001 21 FE1 3d1+ -0.0011 0.0544 0.0562 -0.0362 0.2220 -0.0549 -0.0225 -0.0499 -0.0280 -0.0128 22 FE1 3d1+ -0.1686 0.6907 -1.7968 1.1596 -1.8653 0.0647 -0.0913 0.4053 0.2493 -0.1823 23 FE1 3d2+ 0.0037 0.0033 -0.0292 0.0082 -0.0691 0.0276 0.0155 0.0052 0.0057 -0.0027 24 FE1 3d2+ 0.0009 -0.0301 0.1454 -0.0474 0.3871 -0.1737 -0.1121 -0.0261 -0.0303 0.0296 25 FE1 3d2+ -0.2838 0.0030 0.0625 -0.2461 -2.5411 0.8698 0.8386 0.2944 0.1583 -0.2521 26 FE1 4f0 0.0268 0.0174 -0.0300 -0.0446 0.0004 0.0043 -0.0182 0.0122 0.0222 0.0151 27 FE1 4f1+ -0.0039 -0.0077 0.0444 -0.0305 0.0061 0.0053 0.0107 -0.0035 -0.0037 -0.0053 28 FE1 4f2+ 0.0072 0.0029 -0.0604 0.0393 0.0026 -0.0036 -0.0129 0.0018 0.0041 -0.0006 29 FE1 4f3+ 0.0590 0.0267 -0.0389 -0.0535 -0.0022 -0.0114 0.0188 -0.0219 -0.0138 0.0036 30 FE2 1s -0.0380 0.0079 -0.0400 -0.0531 -0.0005 -0.0152 0.0064 -0.0387 0.0197 0.0085 31 FE2 1s -0.2403 0.0498 -0.2546 -0.3409 -0.0092 -0.1093 0.0348 -0.3476 0.1670 -0.0559 32 FE2 1s 0.3927 -0.0971 0.4631 0.6348 -0.0192 0.1792 -0.1031 0.5380 -0.3475 0.0752 33 FE2 1s -1.2667 -0.2342 0.0046 -0.1677 -0.3188 0.0201 -1.3643 -0.7054 1.4118 0.2787 34 FE2 1s 4.2770 0.4261 -0.0747 0.6491 2.9187 3.0298 6.3968 15.5465 -0.5875 0.8323 35 FE2 1s -0.1522 -0.0379 -0.0269 0.0192 0.1645 0.1962 0.1398 0.7042 0.7689 -0.4137 36 FE2 2px 0.0018 -0.0076 0.0007 -0.0034 -0.0033 -0.0087 0.0007 0.0029 -0.0015 -0.0003 37 FE2 2px -0.0391 0.1672 -0.0032 0.0521 0.0353 0.0443 -0.0082 -0.0107 0.0039 -0.0009 38 FE2 2px 0.0828 -0.3854 -0.0016 -0.1149 -0.0840 -0.0982 0.0182 0.0281 -0.0117 0.0003 39 FE2 2px -0.2701 1.8058 -0.4789 0.8712 0.5438 0.2724 -0.2869 -0.1493 0.1096 -0.0012 40 FE2 2px -0.0791 0.3590 -0.0847 0.1926 0.4690 -0.1873 -0.2158 -0.0463 -0.0162 0.0534 41 FE2 2pz 0.0000 -0.0003 0.0020 0.0025 -0.0042 -0.0025 -0.0081 -0.0278 -0.0369 -0.0638 42 FE2 2pz -0.0218 0.0198 -0.0690 -0.0864 0.0415 0.0062 0.0628 0.0835 0.0899 0.0388 43 FE2 2pz 0.0622 -0.0568 0.1940 0.2528 -0.1049 -0.0028 -0.1748 -0.1942 -0.2624 -0.1451 44 FE2 2pz -1.3199 0.0401 -0.7738 -1.1368 0.6539 0.1815 0.3401 1.5921 2.9342 0.8262 45 FE2 2pz 0.4864 0.0722 -0.2360 -0.1656 0.8144 0.6458 1.6402 3.3042 1.2100 -1.3191 46 FE2 3d0 0.0218 0.0103 -0.0107 -0.0124 -0.0059 -0.0222 0.0189 -0.0406 0.0487 0.0024 47 FE2 3d0 -0.2043 -0.0746 0.0591 0.0734 0.0480 0.1362 -0.1096 0.2670 -0.2282 -0.0241 48 FE2 3d0 -0.1222 0.3140 -0.5582 -0.8825 -0.0182 -1.0937 0.4882 -2.1170 4.3271 0.3257 49 FE2 3d1+ -0.0073 0.0122 0.0032 0.0022 -0.0124 -0.0331 -0.0044 0.0094 0.0029 -0.0033 50 FE2 3d1+ 0.0359 -0.0190 -0.0363 0.0143 0.0968 0.1464 0.0036 -0.0441 -0.0141 0.0217 51 FE2 3d1+ -0.4329 1.8340 -0.1819 0.5820 -0.8505 -1.1407 -0.2055 0.4811 0.0379 -0.1104 52 FE2 3d2+ 0.0106 -0.0268 -0.0152 0.0038 0.0170 0.0716 0.0111 -0.0268 0.0065 0.0035 53 FE2 3d2+ -0.0526 0.1504 0.0631 -0.0075 -0.0910 -0.4125 -0.0691 0.1520 -0.0353 -0.0167 54 FE2 3d2+ 0.1872 0.0144 -0.1913 0.2012 1.0544 2.5585 0.3385 -0.9100 0.1714 0.1431 55 FE2 4f0 -0.0127 -0.0131 0.0300 0.0432 -0.0009 0.0002 -0.0005 -0.0001 0.0238 -0.0123 56 FE2 4f1+ -0.0047 0.0317 0.0016 0.0079 -0.0032 0.0039 0.0007 0.0008 0.0022 -0.0016 57 FE2 4f2+ -0.0119 0.0571 0.0145 0.0066 0.0105 0.0040 -0.0004 -0.0027 0.0000 0.0016 58 FE2 4f3+ -0.0067 0.0150 -0.0423 -0.0588 0.0141 -0.0073 0.0288 0.0014 0.0170 0.0042 59 H1 1s -0.1551 0.0005 0.1690 0.0702 -0.1488 0.4050 -0.1225 0.0498 -0.0299 -0.0294 60 H1 1s -0.1178 0.1824 0.1965 -0.0623 0.2619 -0.2758 -0.1326 -0.0088 -0.0693 -0.3405 61 H23 1s -0.2787 -0.2032 0.1323 0.2790 0.0858 -0.0961 -0.6135 0.2707 -0.1631 0.0965 62 H23 1s 0.1033 -0.0560 -0.3493 0.1078 -0.0657 0.2651 0.0841 -0.1840 0.1062 -1.2528 63 O1 1s -0.0273 -0.7685 -0.2457 0.9598 -0.0700 -0.3820 -0.1140 0.0296 0.0518 0.1137 64 O1 1s -0.0887 -1.8269 -0.6534 2.2133 -0.2129 -0.7502 -0.4774 0.1794 0.0820 0.2313 65 O1 2px -0.0844 -0.0312 0.1130 0.1265 -0.0367 0.1027 -0.0762 0.0234 -0.0059 -0.0394 66 O1 2px 0.4631 0.3113 -0.4965 -0.8039 0.1970 -0.5243 0.4795 -0.1460 0.0647 0.2578 67 O1 2px 0.3251 -0.3242 -0.3075 0.3160 -0.1991 -0.2181 0.1350 0.0623 0.1749 0.6941 68 O1 2pz 0.1878 -0.1253 0.0927 -0.0379 -0.0258 0.0391 0.0126 0.0318 -0.0620 -0.0062 69 O1 2pz -0.7699 0.5551 -0.4756 0.2820 0.1609 -0.1024 -0.0790 -0.1583 0.2903 0.0297 70 O1 2pz 2.1441 -0.2701 -0.0392 0.7693 2.2081 1.8893 1.3863 2.4197 -2.7921 0.2789 71 O1 3d0 0.0246 0.0210 -0.0573 -0.0726 0.0428 -0.0534 0.0030 -0.0123 -0.0009 -0.0047 72 O1 3d1+ 0.0741 -0.0466 0.0715 -0.0674 -0.0393 -0.0423 0.0153 -0.0302 -0.0465 0.0010 73 O1 3d2+ 0.0110 0.0086 0.0146 0.0034 0.0564 -0.0986 0.0062 -0.0119 -0.0063 -0.0286 74 O23 1s -0.5471 0.1122 1.6414 1.0626 -0.1438 0.2778 0.3416 -0.1905 0.0977 0.2583 75 O23 1s -1.3744 0.2981 3.8397 2.3612 -0.2855 0.7820 0.3822 -0.2293 0.0860 0.6259 76 O23 2px 0.1139 0.0996 -0.0099 -0.1642 0.0064 0.0664 0.1381 -0.0720 0.0183 0.0533 77 O23 2px -0.5460 -0.5119 0.2042 0.9100 -0.1380 0.0338 -0.6687 0.3124 -0.1060 -0.3319 78 O23 2px 0.3603 -0.7418 -1.2987 0.3074 -1.2776 2.9816 0.6406 -0.6170 0.2897 -0.9430 79 O23 2py 0.0761 0.0642 -0.1789 -0.2402 -0.0021 -0.0514 0.1677 -0.0456 0.0301 0.0316 80 O23 2py -0.6484 -0.3035 1.1865 1.3267 0.0814 0.1586 -1.0274 0.3393 -0.2179 -0.3229 81 O23 2py -0.3833 0.2062 -0.0360 -0.3165 0.8809 -1.6806 -0.9888 0.3654 -0.3234 -1.7889 82 O23 2pz 0.3483 0.2015 -0.0190 0.1455 -0.0259 0.0016 -0.0301 0.1060 -0.1118 -0.0182 83 O23 2pz -1.4138 -0.8863 0.2022 -0.6240 0.0767 -0.0297 0.1538 -0.4208 0.5052 0.0764 84 O23 2pz 3.5352 0.7973 0.5583 0.7384 -1.0865 0.2509 3.4143 7.1761 -5.7350 -0.1150 85 O23 3d2- 0.0357 -0.1055 -0.1441 0.0615 -0.0833 0.1222 0.0761 -0.0426 0.0222 -0.0655 86 O23 3d1- -0.0990 -0.1221 0.0853 -0.0748 0.0983 0.0489 -0.0065 0.0532 0.0696 0.0083 87 O23 3d0 0.0077 0.0563 -0.1171 -0.1554 -0.0088 0.0376 0.0381 -0.0288 0.0077 -0.0220 88 O23 3d1+ -0.1015 0.0560 -0.0411 0.0351 -0.1669 -0.0790 0.0143 0.1106 0.0495 -0.0178 89 O23 3d2+ 0.0541 -0.1801 -0.2211 0.0861 -0.0654 0.0848 -0.0238 0.0046 0.0182 0.0293 90 N12 1s -0.0071 0.0252 -0.0624 -0.0051 -0.0220 -0.0440 -0.0700 -0.1940 -0.0802 0.5836 91 N12 2px -0.0758 0.0496 -0.4237 0.4350 0.4466 -0.2209 -0.0202 -0.0511 -0.0293 -0.0039 92 N12 2px 0.2664 -0.0178 0.0666 0.0338 1.1924 -0.3883 0.3692 0.1788 -0.3664 0.1168 93 N12 2py -0.3825 -0.0679 0.0895 0.0820 -0.2882 -0.0349 0.2993 -0.0367 -0.0381 0.1044 94 N12 2py -0.0243 0.0308 -0.0178 -0.0578 -0.8239 0.2435 1.2722 0.6452 -0.3757 -0.1954 95 N12 2pz 0.3574 0.0310 0.0913 -0.2889 0.0090 0.1125 -0.5231 -0.0624 0.2050 0.1427 96 N12 2pz 0.4660 -0.1069 0.5663 -0.3170 0.3913 0.4376 -0.8117 0.5331 0.3460 -0.7144 97 N3 1s -0.0110 -0.0122 0.0364 -0.0430 0.0036 0.0058 -0.0056 -0.0849 -0.0441 0.2460 98 N3 2px 0.0430 0.1139 -0.1044 -0.1322 -0.2903 -0.0555 -0.2247 -0.0534 -0.0261 0.1627 99 N3 2px -0.1580 0.0543 0.0582 -0.1258 -0.5225 0.0374 -0.4143 -0.1988 0.2220 -0.2773 100 N3 2pz -0.0270 0.0241 0.0406 -0.0993 -0.1101 0.0248 -0.0709 -0.1185 0.0102 0.1813 101 N3 2pz 0.0574 0.1863 -0.3505 0.2626 -0.4356 -0.0400 -0.4743 0.5681 0.2591 -0.5837 102 N45 1s 0.0445 -0.0195 -0.0126 -0.0471 0.0416 -0.0131 0.0689 0.1940 0.1200 0.5202 103 N45 2px 0.2520 -0.6155 0.0511 -0.0112 -0.2168 -0.4102 -0.0086 0.0904 0.0618 -0.0092 104 N45 2px 0.0733 -0.0541 -0.0161 -0.0122 -0.4779 -1.0767 -0.1484 -0.2922 0.3741 -0.0585 105 N45 2py 0.2881 0.0787 0.1968 0.2125 0.1435 0.1555 0.0413 -0.1713 0.0516 0.0705 106 N45 2py 0.2415 0.1025 0.0104 -0.0063 0.3250 0.5700 0.0896 -1.2009 0.8035 -0.1012 107 N45 2pz 0.3899 -0.2399 0.2399 0.2069 -0.0025 -0.0497 0.0142 -0.3691 0.2497 -0.1534 108 N45 2pz 0.9094 -0.3722 0.1141 -0.0047 0.3048 -0.0758 0.4869 0.0715 0.7025 0.6513 109 N6 1s 0.0080 0.0424 -0.0218 0.0015 0.0128 0.0367 0.0328 0.1006 0.0527 0.2877 110 N6 2px -0.1417 -0.2617 -0.0812 -0.1925 0.1179 0.0214 -0.0431 0.0115 -0.0655 -0.0073 111 N6 2px -0.0818 -0.0509 0.0025 0.0469 0.2815 0.5238 0.0443 0.3979 -0.3680 0.0460 112 N6 2pz 0.1554 0.2629 0.0777 0.2068 -0.1547 -0.1243 0.0176 -0.0863 0.1443 -0.1117 113 N6 2pz 0.3019 0.6027 0.0276 0.2009 -0.2932 -0.3171 0.2521 0.1397 0.3699 0.3259 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0003 0.0004 -0.0003 0.0074 -0.0099 -0.0012 0.0041 -0.0013 -0.0046 0.0147 2 FE1 1s 0.0341 -0.0262 -0.0277 -0.1462 0.0045 -0.0016 -0.0237 0.0148 0.0424 -0.0505 3 FE1 1s -0.0630 0.0489 0.0542 0.2750 0.0005 0.0105 0.0618 -0.0364 -0.0958 0.1255 4 FE1 1s 0.1937 -0.1004 -0.1609 -0.5707 -0.6367 -0.1141 -0.5510 0.1760 1.0958 -0.4962 5 FE1 1s -1.2147 0.3675 0.8119 5.8637 0.9714 -1.7031 -0.8245 0.8457 -4.7200 0.9366 6 FE1 1s -0.0273 -0.0917 -0.0341 0.0433 0.4220 -0.1131 -0.0192 0.1362 -0.3189 -0.0943 7 FE1 2px -0.0198 0.0170 -0.0214 -0.0067 -0.0013 -0.0506 0.0173 0.0323 -0.0096 0.0935 8 FE1 2px -0.0003 -0.0044 0.0137 0.0011 -0.0014 -0.0007 0.0013 0.0031 -0.0030 0.0224 9 FE1 2px -0.0161 0.0230 -0.0639 -0.0104 0.0037 -0.0594 0.0260 0.0354 0.0004 0.0626 10 FE1 2px -0.2304 -0.1658 0.6578 0.0694 -0.1089 -0.0063 -0.1362 -0.2095 -0.0450 -0.3064 11 FE1 2px 0.4514 -0.1302 -0.2576 0.0678 0.0620 0.2392 -0.0202 -0.1275 0.1420 -0.1177 12 FE1 2pz -0.0078 0.0007 -0.0007 0.0312 -0.0573 -0.0117 -0.0026 0.0074 -0.0432 -0.0055 13 FE1 2pz 0.0048 0.0061 0.0002 0.0045 0.0003 0.0080 0.0124 -0.0014 -0.0091 0.0017 14 FE1 2pz -0.0220 -0.0169 0.0009 0.0197 -0.0668 -0.0407 -0.0467 0.0144 -0.0302 -0.0124 15 FE1 2pz 0.2697 0.2344 -0.1041 -0.2384 0.6296 0.3051 0.4835 -0.0448 -0.1793 -0.1554 16 FE1 2pz 0.0791 0.2079 -0.0291 -0.5886 -1.0905 0.6139 0.6451 -0.5401 0.8224 0.3276 17 FE1 3d0 -0.0009 0.0014 0.0037 0.0107 -0.0038 0.0031 -0.0020 -0.0021 0.0064 0.0019 18 FE1 3d0 0.0007 -0.0020 -0.0182 -0.0443 0.0145 -0.0420 -0.0185 0.0237 -0.0610 -0.0270 19 FE1 3d0 0.0894 -0.4297 0.0282 -0.4951 -0.1155 1.1345 0.9992 -0.5344 1.7064 0.6409 20 FE1 3d1+ 0.0201 -0.0069 -0.0102 0.0006 0.0015 -0.0014 0.0044 -0.0033 0.0024 -0.0060 21 FE1 3d1+ -0.1414 0.0433 0.0572 -0.0012 -0.0157 -0.0008 -0.0533 0.0519 -0.0333 0.0693 22 FE1 3d1+ 0.2238 -0.3905 -0.4547 0.0189 0.1214 -0.3786 -0.0261 -0.9650 -0.0296 0.4795 23 FE1 3d2+ -0.0138 0.0120 0.0006 -0.0067 0.0014 -0.0082 -0.0007 0.0002 -0.0021 0.0073 24 FE1 3d2+ 0.1019 -0.0550 -0.0155 0.0317 -0.0049 0.0460 0.0431 0.0279 0.0310 -0.0735 25 FE1 3d2+ -0.3387 -0.0411 0.2918 -0.0571 0.1209 0.1891 -0.6380 -1.3146 -0.1863 0.2259 26 FE1 4f0 -0.0018 0.0017 -0.0001 0.0047 -0.0090 -0.0061 -0.0051 0.0011 -0.0045 0.0009 27 FE1 4f1+ -0.0160 -0.0099 0.0180 0.0045 -0.0015 0.0019 -0.0063 -0.0094 -0.0025 0.0081 28 FE1 4f2+ -0.0008 -0.0096 -0.0065 0.0023 0.0008 -0.0024 0.0075 -0.0053 0.0034 -0.0034 29 FE1 4f3+ -0.0011 -0.0033 0.0011 0.0012 0.0026 0.0027 0.0037 -0.0031 0.0036 0.0052 30 FE2 1s -0.0013 0.0017 0.0001 0.0022 -0.0206 0.0026 0.0066 -0.0064 0.0001 0.0039 31 FE2 1s 0.0010 0.0064 0.0154 0.0849 0.0492 -0.0313 -0.0504 0.0217 -0.0019 -0.0036 32 FE2 1s -0.0015 -0.0140 -0.0305 -0.1679 -0.0901 0.0719 0.1206 -0.0503 -0.0086 0.0145 33 FE2 1s -0.0935 0.1584 0.0607 0.7214 -0.4194 -0.7842 -1.0337 0.3890 -0.5193 -0.3403 34 FE2 1s 0.9037 -0.1751 -0.6484 -4.9379 -2.7578 1.8363 1.1228 -1.1905 4.2988 -0.2814 35 FE2 1s 0.1367 0.0546 -0.0013 -0.3313 0.1713 0.1337 0.0081 -0.0676 0.4112 -0.0560 36 FE2 2px -0.0177 0.0267 -0.0030 -0.0113 0.0019 -0.0317 0.0206 -0.0158 0.0018 -0.0423 37 FE2 2px -0.0011 -0.0090 -0.0081 0.0028 -0.0002 -0.0040 0.0057 -0.0020 -0.0001 -0.0136 38 FE2 2px -0.0175 0.0464 0.0259 -0.0192 0.0020 -0.0313 0.0133 -0.0158 0.0046 -0.0209 39 FE2 2px -0.0131 -0.3317 -0.3437 0.1418 -0.0213 -0.0358 0.1996 0.1176 0.0548 0.0704 40 FE2 2px 0.2408 0.1696 0.2998 -0.0802 0.0052 -0.1021 -0.0276 0.2114 -0.1544 0.0769 41 FE2 2pz 0.0034 -0.0055 -0.0022 -0.0184 0.0717 -0.0021 0.0039 0.0178 -0.0500 -0.0244 42 FE2 2pz 0.0000 0.0025 0.0015 0.0068 0.0102 -0.0069 -0.0098 0.0056 -0.0057 -0.0099 43 FE2 2pz 0.0018 -0.0129 -0.0073 -0.0391 0.0571 0.0187 0.0383 0.0058 -0.0568 -0.0035 44 FE2 2pz 0.0064 0.2393 0.0117 0.3041 -0.6280 -0.3456 -0.4468 0.0242 -0.0380 -0.1171 45 FE2 2pz 0.4364 0.0034 -0.1391 -1.3653 0.2768 0.1582 -0.3669 -0.0067 1.4395 -0.4786 46 FE2 3d0 0.0017 -0.0001 -0.0011 -0.0049 -0.0087 -0.0011 -0.0004 0.0001 -0.0068 -0.0015 47 FE2 3d0 -0.0035 0.0029 0.0048 0.0164 0.0367 0.0080 -0.0052 -0.0007 0.0829 0.0045 48 FE2 3d0 -0.0907 0.2774 0.0261 0.6503 0.0783 -0.2520 0.2354 0.0773 -2.5399 -0.0328 49 FE2 3d1+ -0.0159 0.0002 -0.0149 0.0003 0.0012 0.0011 -0.0019 -0.0052 -0.0019 -0.0001 50 FE2 3d1+ 0.1027 -0.0190 0.0811 0.0042 -0.0108 0.0039 0.0205 0.0642 0.0142 -0.0082 51 FE2 3d1+ -0.0003 0.2458 -0.6915 -0.1504 0.1603 -0.4477 -0.0299 -0.9068 0.0159 0.4965 52 FE2 3d2+ -0.0118 0.0080 -0.0111 0.0016 -0.0009 0.0018 0.0015 0.0005 -0.0011 -0.0059 53 FE2 3d2+ 0.0792 -0.0376 0.0577 -0.0138 0.0054 -0.0317 0.0058 -0.0175 0.0117 0.0400 54 FE2 3d2+ -0.2858 -0.2573 -0.1314 0.2806 -0.1298 0.8997 -0.2941 1.0590 -0.1655 -0.3092 55 FE2 4f0 0.0015 0.0012 0.0009 -0.0004 0.0050 0.0006 0.0008 0.0003 -0.0028 -0.0003 56 FE2 4f1+ -0.0079 -0.0128 -0.0036 0.0051 -0.0007 0.0064 0.0019 0.0062 0.0004 -0.0039 57 FE2 4f2+ 0.0062 0.0069 -0.0103 -0.0012 0.0017 0.0003 -0.0035 -0.0062 -0.0001 0.0011 58 FE2 4f3+ 0.0002 -0.0002 -0.0002 -0.0012 0.0008 0.0023 0.0040 -0.0005 -0.0066 0.0005 59 H1 1s -0.4351 -0.0105 0.0333 0.0697 -0.1678 -0.2860 0.1133 0.0579 0.0784 -0.0978 60 H1 1s 1.7988 0.1229 -0.1736 -0.3529 0.9011 1.4962 -0.7467 -0.2769 -0.4568 0.5875 61 H23 1s 0.3899 0.0459 -0.0132 0.0953 -0.2500 0.0736 -0.4571 0.0147 -0.0528 0.0514 62 H23 1s -1.5851 -0.1755 0.0543 -0.5272 1.3357 -0.5497 2.4044 -0.0155 0.4200 -0.3770 63 O1 1s -0.0015 -0.0121 -0.0085 0.0011 -0.0098 -0.1052 0.2882 -0.0084 -0.0381 0.0751 64 O1 1s -0.2369 -0.0681 0.0011 0.0399 -0.1417 -0.5568 0.8824 0.0476 0.0003 0.1155 65 O1 2px -0.0373 0.0003 -0.0027 -0.0018 0.0099 0.0154 0.0062 -0.0046 -0.0112 0.0130 66 O1 2px 0.0538 -0.0354 0.0370 0.0488 -0.1431 -0.1798 0.0115 0.0425 0.0976 -0.1269 67 O1 2px -1.9828 -0.1912 0.1543 0.3871 -1.0090 -1.6263 1.1865 0.2053 0.4131 -0.4707 68 O1 2pz -0.0101 0.0038 0.0180 -0.0182 -0.0043 -0.0047 -0.0040 -0.0266 -0.0079 -0.0312 69 O1 2pz 0.0497 -0.0240 -0.1142 0.1321 0.0387 0.0287 0.0315 0.1691 0.1110 0.2515 70 O1 2pz 0.0711 -0.2674 -0.1687 -1.1734 -0.4918 0.7596 0.5353 0.2617 1.4056 -0.8587 71 O1 3d0 -0.0135 0.0352 -0.0158 -0.0143 0.0053 -0.0356 0.0196 0.0079 0.0073 0.0031 72 O1 3d1+ 0.0071 -0.0047 -0.0030 -0.0012 0.0030 0.0093 -0.0020 0.0064 -0.0037 -0.0056 73 O1 3d2+ 0.0011 0.0202 -0.0082 -0.0143 0.0234 0.0016 0.0051 -0.0007 -0.0020 0.0035 74 O23 1s -0.0118 0.0168 0.0168 0.0689 -0.0123 0.3681 0.1021 -0.1207 -0.2228 0.0731 75 O23 1s 0.1719 0.0969 0.0276 0.2315 -0.2091 1.0284 -0.1927 -0.3040 -0.6222 0.2223 76 O23 2px 0.0244 0.0283 -0.0125 -0.0009 -0.0091 0.0075 -0.0234 0.0014 0.0008 -0.0084 77 O23 2px -0.1467 -0.1876 0.0835 0.0034 0.1190 0.0056 0.2095 -0.0132 0.0051 0.0176 78 O23 2px -1.3454 0.0137 -0.0611 -0.2757 0.6806 -0.1607 0.7890 -0.0823 0.2257 -0.4626 79 O23 2py -0.0601 -0.0306 0.0092 0.0093 -0.0137 -0.0167 -0.0360 0.0043 0.0080 0.0043 80 O23 2py 0.1805 0.1426 -0.0423 -0.1001 0.2004 0.0448 0.3664 -0.0234 -0.0023 -0.0575 81 O23 2py -1.1831 -0.2628 0.0688 -0.5757 1.2981 -1.1298 2.0865 0.2345 0.7689 -0.4180 82 O23 2pz 0.0097 -0.0132 -0.0287 -0.0399 -0.0064 -0.0120 -0.0058 0.0291 -0.0165 0.0152 83 O23 2pz -0.0552 0.0740 0.1981 0.2703 0.0619 0.0748 0.0161 -0.2108 0.2009 -0.0887 84 O23 2pz 0.5019 -0.5733 -0.3536 -2.8521 -0.6418 0.8602 0.4431 -1.0373 2.9622 0.7447 85 O23 3d2- -0.0102 -0.0383 0.0104 -0.0078 0.0397 0.0109 0.0204 -0.0012 0.0019 -0.0028 86 O23 3d1- 0.0132 0.0055 -0.0042 0.0070 -0.0070 0.0291 0.0050 0.0345 0.0183 -0.0141 87 O23 3d0 0.0155 -0.0410 0.0160 0.0096 0.0077 0.0308 -0.0277 -0.0054 -0.0022 -0.0029 88 O23 3d1+ 0.0016 0.0025 0.0018 -0.0127 0.0053 -0.0244 -0.0106 -0.0617 0.0017 0.0233 89 O23 3d2+ -0.0326 -0.0181 0.0038 0.0144 -0.0262 -0.0107 -0.0012 -0.0008 -0.0026 0.0041 90 N12 1s -0.5228 0.0802 0.3067 -1.0309 0.1377 0.1478 -0.4228 0.1066 0.0190 -0.0900 91 N12 2px -0.1230 -0.2239 0.1483 0.0666 -0.0383 0.0959 -0.1885 -0.4637 -0.0694 -0.5137 92 N12 2px 0.2329 0.4219 -0.1820 -0.3188 0.0478 0.0392 0.5196 1.3483 0.3824 1.1142 93 N12 2py 0.0883 0.2711 -0.1300 -0.2135 -0.0278 -0.1617 -0.1075 0.4325 -0.0850 -0.1141 94 N12 2py -0.2491 -0.5280 0.2958 -0.0178 0.1512 0.5252 0.2704 -1.3471 0.5318 0.3375 95 N12 2pz -0.1420 -0.1902 0.1319 -0.1017 0.1693 0.2474 0.2338 -0.2319 0.1725 0.4698 96 N12 2pz 0.1434 0.4179 -0.1814 -0.2304 -0.2031 -0.7880 -0.9042 0.8678 -0.6451 -1.4678 97 N3 1s 0.3432 -0.7127 -0.3768 -0.2264 -0.0311 -0.3915 0.0398 -0.0631 0.0000 -0.0223 98 N3 2px 0.1693 0.1556 -0.0893 0.0149 0.0377 0.2458 0.2422 0.0265 0.1675 -0.2933 99 N3 2px -0.4348 -0.1779 0.2844 0.1387 -0.1180 -0.6438 -0.7032 -0.1466 -0.6190 0.6269 100 N3 2pz 0.1159 -0.0509 -0.1055 -0.0217 0.0117 0.0650 0.1645 0.0103 0.0722 -0.1227 101 N3 2pz 0.0139 -0.0799 -0.0404 -0.1731 0.0788 -0.4173 -0.5420 -0.0992 -0.2536 0.1356 102 N45 1s -0.4342 0.1033 -0.6127 0.5494 0.8033 -0.0836 -0.4371 -0.0071 0.0949 0.0113 103 N45 2px -0.0836 -0.2832 0.1081 0.1406 -0.0108 0.2201 -0.1539 0.4083 0.1628 0.1200 104 N45 2px 0.1448 0.5638 -0.3662 -0.1781 0.1989 -0.6587 0.3065 -1.2311 -0.6039 -0.1777 105 N45 2py 0.0997 0.3192 -0.1426 -0.0231 0.1167 -0.2647 -0.1449 -0.2948 0.3005 0.0351 106 N45 2py -0.3279 -0.5544 0.1839 0.3614 -0.0509 0.6407 0.2277 0.9777 -1.1546 -0.1843 107 N45 2pz 0.1874 0.1869 0.0765 -0.0735 -0.1896 -0.1843 -0.2273 -0.0886 0.5197 0.1014 108 N45 2pz -0.2513 -0.2588 0.0272 0.0576 -0.0165 0.4902 0.7622 0.2450 -1.8371 -0.2327 109 N6 1s 0.3432 -0.0895 0.7308 0.2029 0.3427 -0.3091 0.0439 0.1499 0.0494 -0.0736 110 N6 2px 0.0299 0.1380 -0.1062 -0.0851 -0.0241 0.0016 0.0446 -0.0848 -0.1479 0.1124 111 N6 2px -0.1397 -0.2728 -0.0051 0.0672 -0.0838 0.1585 -0.1206 0.1920 0.5980 -0.2607 112 N6 2pz -0.1305 -0.1818 -0.0464 0.0759 -0.1198 0.0898 -0.1196 0.1219 0.2404 -0.1264 113 N6 2pz 0.1215 0.3249 -0.1438 -0.1827 0.0804 -0.1659 0.3873 -0.4681 -0.8577 0.3819 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0015 -0.0457 0.0031 0.0004 -0.0065 -0.0054 -0.0120 0.0235 -0.2646 0.7275 2 FE1 1s 0.0027 0.0496 0.0044 -0.0144 -0.0377 0.0099 -0.0111 0.0191 -0.2620 0.7387 3 FE1 1s -0.0042 -0.1593 -0.0053 0.0312 0.0696 -0.0198 0.0027 -0.0062 0.1599 -0.4525 4 FE1 1s -0.1701 1.4337 0.0372 -0.1464 -0.2061 0.0183 0.0318 -0.1405 0.2699 0.3558 5 FE1 1s -0.2819 -0.1707 -0.4630 0.1173 -1.3950 -0.4048 0.6452 1.2426 -8.5211 0.2843 6 FE1 1s 0.0306 -0.0868 -0.0547 0.0422 -0.0858 -0.1110 0.1330 0.1307 -0.9399 0.0460 7 FE1 2px 0.0003 -0.0124 0.7009 -0.3625 0.1554 0.3449 0.8754 0.1158 0.0218 0.0015 8 FE1 2px 0.0051 -0.0065 0.4763 -0.2498 0.1074 0.2378 0.6069 0.0910 0.0176 0.0012 9 FE1 2px -0.0163 0.0031 -0.2756 0.1520 -0.0657 -0.1423 -0.3676 -0.0796 -0.0148 -0.0006 10 FE1 2px 0.1130 -0.1394 -0.3382 0.0209 -0.0056 0.1791 0.7704 0.2179 0.0951 -0.0034 11 FE1 2px -0.0496 0.3692 0.8946 0.1790 0.0611 -0.1841 -0.8351 3.3319 0.2178 -0.0427 12 FE1 2pz 0.0001 0.0280 0.0300 0.3687 1.0875 -0.4564 0.1197 -0.0487 0.0668 -0.0092 13 FE1 2pz 0.0005 0.0078 0.0213 0.2541 0.7533 -0.3195 0.0839 -0.0369 0.0546 -0.0133 14 FE1 2pz -0.0015 0.0176 -0.0141 -0.1549 -0.4650 0.1964 -0.0512 0.0288 -0.0524 0.0230 15 FE1 2pz 0.1167 -0.2854 -0.0145 0.2706 0.7368 0.0158 0.0097 -0.0627 0.2143 0.0113 16 FE1 2pz 0.0775 -0.8123 0.1996 -0.1414 0.2558 0.2846 -0.4336 -0.4184 4.0448 -0.2064 17 FE1 3d0 -0.0017 0.0032 -0.0007 0.0017 0.0043 0.0002 0.0009 -0.0010 0.0009 0.0025 18 FE1 3d0 0.0174 -0.0554 0.0070 -0.0152 -0.0322 -0.0320 0.0026 0.0115 -0.0104 -0.0306 19 FE1 3d0 -0.3210 1.1283 0.0110 -0.1082 -0.1685 0.1158 0.0006 -0.2349 0.1742 0.0133 20 FE1 3d1+ 0.0023 0.0030 0.0010 -0.0032 0.0015 -0.0005 -0.0032 0.0041 0.0002 0.0001 21 FE1 3d1+ -0.0311 -0.0329 0.0092 0.0175 -0.0086 0.0018 0.0111 -0.0263 -0.0031 -0.0011 22 FE1 3d1+ 0.3604 0.0872 -0.0792 0.0556 -0.0257 -0.0224 -0.0604 -0.6278 -0.0593 0.0076 23 FE1 3d2+ 0.0034 -0.0016 0.0005 -0.0011 0.0005 0.0000 -0.0004 -0.0037 -0.0012 0.0000 24 FE1 3d2+ -0.0262 0.0172 -0.0129 0.0017 -0.0021 0.0007 0.0049 0.0129 0.0083 0.0007 25 FE1 3d2+ 0.4913 0.1092 0.3651 -0.0133 0.0665 -0.0288 -0.1993 0.8026 -0.0180 -0.0117 26 FE1 4f0 -0.0003 0.0016 -0.0005 0.0024 0.0046 0.0034 -0.0017 0.0006 0.0017 0.0051 27 FE1 4f1+ -0.0012 -0.0013 -0.0041 -0.0010 0.0001 0.0004 0.0019 -0.0005 -0.0002 -0.0001 28 FE1 4f2+ 0.0009 0.0030 0.0011 0.0023 -0.0006 -0.0006 -0.0020 0.0040 0.0003 0.0000 29 FE1 4f3+ -0.0006 -0.0018 0.0005 -0.0012 -0.0030 0.0011 -0.0012 0.0001 0.0021 0.0021 30 FE2 1s 0.0051 -0.0460 0.0043 0.0022 0.0109 0.0069 -0.0107 0.0170 0.1491 1.5572 31 FE2 1s -0.0145 0.0361 -0.0037 0.0117 0.0201 0.0429 -0.0150 0.0135 0.1455 1.6094 32 FE2 1s 0.0363 -0.1281 0.0126 -0.0229 -0.0336 -0.0748 0.0155 -0.0033 -0.0881 -1.0229 33 FE2 1s -0.1595 1.2267 -0.0807 0.1204 0.1370 0.1805 0.0354 0.0350 -0.3186 0.9581 34 FE2 1s 0.1000 0.5398 0.4368 -0.1251 1.2328 0.7802 -0.8133 -1.1586 8.7412 -0.7439 35 FE2 1s 0.0366 -0.1254 0.0253 -0.0285 0.1180 0.0082 -0.0446 -0.2193 0.7638 0.0157 36 FE2 2px -0.0943 -0.0166 0.6516 0.9617 -0.3673 -0.0337 -0.0126 -0.2466 -0.0006 0.0017 37 FE2 2px -0.0278 -0.0054 0.4472 0.6590 -0.2527 -0.0245 -0.0143 -0.1874 -0.0009 0.0014 38 FE2 2px -0.0594 -0.0095 -0.2681 -0.3864 0.1504 0.0184 0.0246 0.1461 0.0021 -0.0014 39 FE2 2px 0.5357 0.0718 -0.2574 0.4933 -0.2217 -0.0046 0.2199 -0.6134 0.0263 0.0107 40 FE2 2px -0.0761 -0.0058 1.5730 -1.3909 0.4468 -0.1825 -1.6355 -2.3330 -0.4224 0.0212 41 FE2 2pz 0.0131 -0.0194 -0.1015 0.2564 0.4100 1.0954 -0.3157 -0.0121 0.0477 0.0044 42 FE2 2pz 0.0044 -0.0022 -0.0700 0.1768 0.2824 0.7640 -0.2209 -0.0094 0.0404 0.0155 43 FE2 2pz 0.0061 -0.0233 0.0426 -0.1086 -0.1752 -0.4763 0.1386 0.0089 -0.0427 -0.0430 44 FE2 2pz -0.0172 0.3103 -0.0698 0.2453 0.4952 0.5690 -0.1514 -0.0247 0.2039 0.3021 45 FE2 2pz -0.0399 0.7468 0.1634 -0.1259 0.3739 0.0153 -0.2061 -0.5679 4.0674 -0.0299 46 FE2 3d0 0.0002 0.0026 0.0004 -0.0013 -0.0027 -0.0030 0.0005 0.0006 -0.0012 -0.0041 47 FE2 3d0 0.0005 -0.0429 0.0026 0.0139 0.0437 0.0028 -0.0028 -0.0036 0.0061 0.0095 48 FE2 3d0 0.0120 0.6949 -0.1369 0.1171 -0.0053 0.1991 0.0243 0.0670 -0.0247 0.2474 49 FE2 3d1+ -0.0047 -0.0003 0.0003 0.0008 -0.0001 0.0011 0.0042 0.0011 0.0001 0.0000 50 FE2 3d1+ 0.0365 0.0022 -0.0139 -0.0082 0.0008 -0.0068 -0.0236 -0.0198 0.0000 0.0001 51 FE2 3d1+ 0.3971 0.1837 0.3183 -0.1126 0.0431 -0.0719 -0.4114 -0.4891 -0.0774 0.0050 52 FE2 3d2+ -0.0025 -0.0005 -0.0016 0.0022 -0.0009 0.0003 0.0017 0.0028 -0.0005 0.0000 53 FE2 3d2+ 0.0171 0.0086 -0.0004 -0.0117 0.0054 -0.0025 -0.0117 -0.0112 0.0031 0.0001 54 FE2 3d2+ 0.1939 -0.1091 0.4520 -0.2481 0.0490 -0.0476 -0.3870 -0.6235 -0.1154 0.0064 55 FE2 4f0 0.0011 -0.0021 -0.0002 0.0016 0.0043 -0.0011 0.0005 -0.0004 0.0023 -0.0031 56 FE2 4f1+ -0.0016 -0.0001 -0.0021 0.0020 -0.0010 -0.0004 -0.0001 -0.0013 0.0003 0.0001 57 FE2 4f2+ 0.0030 0.0012 -0.0005 0.0029 -0.0010 -0.0005 -0.0007 0.0022 0.0007 0.0000 58 FE2 4f3+ 0.0008 -0.0011 -0.0003 0.0007 0.0008 0.0030 -0.0009 0.0003 -0.0017 0.0038 59 H1 1s 0.1009 0.2457 -0.0263 0.0278 -0.0232 0.0288 0.0445 -0.0147 0.0075 0.0032 60 H1 1s -0.5883 -1.5546 0.7891 -0.3056 0.2185 -0.2371 -0.6229 0.2813 -0.1125 -0.1495 61 H23 1s -0.2077 0.4094 0.0006 -0.0272 -0.0111 0.0354 -0.0323 -0.0167 0.0072 0.0054 62 H23 1s 1.2660 -2.7332 -0.6144 0.3043 0.0201 -0.2421 0.5482 -0.0615 0.0067 -0.2796 63 O1 1s -0.1419 0.0769 -0.1635 0.0513 -0.0217 0.0109 0.1140 -0.0434 0.0200 -0.0467 64 O1 1s -0.3535 0.3903 -0.6117 0.1717 -0.0635 0.0058 0.3944 -0.1530 0.0727 -0.1292 65 O1 2px -0.0096 -0.0241 0.0265 0.0093 -0.0038 0.0077 0.0089 0.0019 -0.0010 -0.0143 66 O1 2px 0.1089 0.3071 -0.1491 -0.0033 -0.0338 0.0568 0.0201 -0.0353 0.0150 0.1455 67 O1 2px 0.5036 1.4996 -2.0783 0.9191 -0.5011 0.4770 1.8613 -0.7727 0.2673 0.2078 68 O1 2pz -0.0127 -0.0032 -0.0035 0.0035 0.0043 0.0021 0.0050 0.0055 -0.0019 -0.0031 69 O1 2pz 0.1009 0.0285 0.0119 0.0600 -0.0023 -0.0069 -0.0690 -0.0512 0.0423 0.0350 70 O1 2pz -0.4808 0.0098 0.2000 -0.3592 0.1802 0.0396 -0.2493 -1.7109 0.2969 -0.1032 71 O1 3d0 -0.0095 0.0089 0.0005 -0.0011 -0.0038 0.0088 -0.0045 0.0022 0.0001 0.0022 72 O1 3d1+ -0.0007 0.0011 -0.0020 0.0054 -0.0064 -0.0026 0.0041 0.0280 -0.0016 -0.0077 73 O1 3d2+ 0.0026 -0.0248 0.0017 0.0034 -0.0002 -0.0011 0.0057 -0.0015 -0.0003 -0.0092 74 O23 1s 0.0945 0.2036 0.1442 -0.0452 0.0167 -0.0170 -0.0903 0.0027 -0.0063 -0.0952 75 O23 1s 0.1472 0.8616 0.5552 -0.1478 0.0790 -0.1032 -0.2888 0.0201 -0.0108 -0.2667 76 O23 2px 0.0057 0.0194 -0.0007 0.0116 -0.0039 0.0022 0.0232 -0.0090 -0.0012 0.0144 77 O23 2px 0.0227 -0.2517 0.0630 -0.0668 0.0579 -0.0903 -0.1286 0.0649 0.0020 -0.1453 78 O23 2px 1.3632 -1.7164 -1.8901 0.9429 -0.2990 0.0600 1.8793 -0.7054 0.0427 -0.1731 79 O23 2py -0.0261 0.0299 0.0306 0.0046 0.0021 -0.0038 0.0036 0.0049 -0.0030 0.0245 80 O23 2py 0.2617 -0.4390 -0.1637 0.0435 0.0247 -0.0955 0.1096 -0.0414 0.0233 -0.2485 81 O23 2py 0.6485 -2.5929 -1.0920 0.5233 -0.0460 -0.2258 1.0494 -0.2319 0.0517 -0.3188 82 O23 2pz 0.0248 0.0021 0.0034 0.0028 0.0095 0.0010 -0.0061 -0.0024 -0.0039 -0.0060 83 O23 2pz -0.1894 -0.0308 -0.0130 -0.0416 0.0631 0.0493 0.0492 0.0164 0.0833 0.0692 84 O23 2pz 0.5087 0.6320 0.0032 0.2671 0.2377 0.1092 0.1203 1.2501 1.0597 -0.2650 85 O23 3d2- 0.0043 -0.0439 -0.0189 0.0016 0.0022 -0.0051 0.0045 0.0000 -0.0021 -0.0157 86 O23 3d1- -0.0057 0.0041 -0.0045 0.0029 0.0085 0.0070 0.0091 0.0157 0.0103 0.0130 87 O23 3d0 0.0066 0.0138 -0.0051 0.0002 -0.0086 0.0186 -0.0005 -0.0041 0.0011 0.0046 88 O23 3d1+ 0.0093 0.0065 0.0007 0.0182 0.0012 -0.0016 -0.0098 0.0204 0.0045 0.0072 89 O23 3d2+ -0.0099 0.0160 -0.0330 0.0091 -0.0047 0.0046 0.0187 -0.0073 -0.0013 0.0091 90 N12 1s -0.0243 0.0418 0.0272 -0.0102 -0.0344 0.0026 -0.0420 0.1494 0.1566 -0.0050 91 N12 2px 0.2392 -0.0112 0.1045 -0.0253 0.0156 -0.0051 -0.0328 0.1138 0.0115 -0.0001 92 N12 2px -0.6916 0.0746 -0.5049 0.1215 -0.0249 0.0515 0.2862 -0.6488 -0.0285 0.0272 93 N12 2py -0.0310 -0.0952 -0.0218 0.0056 0.0023 -0.0096 0.0132 0.0218 0.0203 0.0022 94 N12 2py 0.1582 0.4499 0.0796 -0.0124 0.1030 0.0559 0.0308 -0.1705 -0.0809 0.0349 95 N12 2pz -0.1338 0.1248 0.0148 0.0098 0.0154 0.0044 -0.0316 0.0130 0.0953 0.0023 96 N12 2pz 0.3429 -0.4688 -0.1340 -0.0025 0.0453 -0.0378 0.2638 -0.1791 -0.5636 0.0203 97 N3 1s 0.0434 -0.0250 -0.0146 -0.0250 -0.0272 0.0160 0.0167 -0.1574 0.0889 -0.0024 98 N3 2px 0.0549 0.1190 0.0346 -0.0203 -0.0035 0.0152 0.0098 0.0313 0.0014 0.0003 99 N3 2px -0.0374 -0.4341 -0.1844 0.0336 -0.0681 -0.0078 0.1260 -0.2739 0.0070 -0.0250 100 N3 2pz 0.0397 0.0154 -0.0094 -0.0129 -0.0034 0.0105 0.0153 -0.0696 0.0575 0.0004 101 N3 2pz 0.0288 -0.0181 0.1135 0.0723 0.0517 -0.0874 -0.1501 0.4131 -0.2939 0.0065 102 N45 1s 0.0439 0.0742 0.0461 -0.0467 0.0373 0.0213 -0.0724 -0.1085 -0.1671 0.0161 103 N45 2px 0.5276 0.0254 0.1144 -0.0241 0.0058 -0.0169 -0.0808 -0.0866 -0.0275 0.0028 104 N45 2px -1.1805 0.0425 -0.5693 0.2115 -0.1071 0.0364 0.4615 0.3878 0.1458 0.0514 105 N45 2py -0.0253 -0.0357 -0.0154 0.0062 0.0085 -0.0070 0.0049 -0.0012 -0.0304 0.0030 106 N45 2py 0.1082 0.1796 -0.0025 0.0602 -0.1373 -0.0385 0.0771 0.0447 0.1360 0.0950 107 N45 2pz 0.2853 -0.0255 -0.0111 0.0337 0.0134 0.0159 0.0025 0.0124 0.0728 -0.0041 108 N45 2pz -0.6492 0.1333 0.0932 -0.1825 0.0215 0.0568 -0.1134 -0.1073 -0.4897 -0.0298 109 N6 1s -0.0384 0.0297 -0.0726 0.0796 -0.0161 0.0262 0.0887 0.1178 -0.0564 0.0068 110 N6 2px 0.2446 0.0710 0.0398 -0.0072 -0.0017 -0.0025 -0.0424 -0.0390 0.0110 -0.0017 111 N6 2px -0.4969 -0.2451 -0.2471 0.1832 -0.0122 0.0602 0.2591 0.1880 -0.0200 -0.0551 112 N6 2pz -0.3159 -0.0936 0.0291 -0.0368 0.0245 0.0088 -0.0260 -0.0322 0.0265 -0.0019 113 N6 2pz 0.7734 0.2882 -0.2074 0.2650 -0.1078 0.0380 0.1766 0.2165 -0.1782 -0.0164 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5385 0.0136 0.0698 2 FE1 1s -1.6068 0.0183 0.0902 3 FE1 1s 1.0444 -0.0230 -0.0833 4 FE1 1s -1.1260 0.0374 0.4244 5 FE1 1s 2.5049 3.4156 -6.8444 6 FE1 1s -0.0479 0.2381 -5.0667 7 FE1 2px -0.0072 -0.0023 0.0022 8 FE1 2px -0.0060 -0.0022 0.0018 9 FE1 2px 0.0054 0.0028 -0.0015 10 FE1 2px -0.0198 0.0028 0.0237 11 FE1 2px -0.0187 -0.2266 0.0022 12 FE1 2pz -0.0074 -0.0297 0.0026 13 FE1 2pz 0.0050 -0.0247 0.0026 14 FE1 2pz -0.0351 0.0235 -0.0047 15 FE1 2pz 0.4579 -0.0376 0.1286 16 FE1 2pz -0.7200 -1.3072 3.8558 17 FE1 3d0 0.0098 0.0005 -0.0008 18 FE1 3d0 -0.0521 -0.0101 0.0011 19 FE1 3d0 -0.4016 0.1378 0.2309 20 FE1 3d1+ -0.0003 -0.0004 0.0000 21 FE1 3d1+ 0.0027 0.0016 0.0011 22 FE1 3d1+ 0.0075 0.0550 -0.0115 23 FE1 3d2+ 0.0002 0.0004 -0.0006 24 FE1 3d2+ -0.0019 -0.0023 0.0033 25 FE1 3d2+ 0.0046 -0.0227 -0.0309 26 FE1 4f0 0.0010 -0.0013 -0.0003 27 FE1 4f1+ 0.0003 0.0004 0.0002 28 FE1 4f2+ -0.0001 -0.0002 -0.0001 29 FE1 4f3+ -0.0039 -0.0014 0.0006 30 FE2 1s 0.7241 0.0192 -0.0252 31 FE2 1s 0.7694 0.0256 -0.0377 32 FE2 1s -0.5165 -0.0287 0.0409 33 FE2 1s 0.6423 0.2365 -0.3444 34 FE2 1s -2.3603 -1.4340 7.2833 35 FE2 1s 0.0445 -2.1559 4.6280 36 FE2 2px 0.0007 0.0048 0.0022 37 FE2 2px 0.0006 0.0042 0.0018 38 FE2 2px -0.0008 -0.0045 -0.0012 39 FE2 2px -0.0061 0.0495 0.0098 40 FE2 2px 0.0618 0.0565 -0.0372 41 FE2 2pz -0.0109 0.0101 0.0086 42 FE2 2pz -0.0043 0.0074 0.0080 43 FE2 2pz -0.0117 -0.0031 -0.0115 44 FE2 2pz 0.3510 -0.1095 0.1249 45 FE2 2pz -0.7896 -1.2218 3.8842 46 FE2 3d0 -0.0089 -0.0002 0.0019 47 FE2 3d0 0.0593 -0.0084 -0.0114 48 FE2 3d0 0.2895 0.2204 -0.1029 49 FE2 3d1+ 0.0000 0.0008 -0.0004 50 FE2 3d1+ 0.0000 -0.0037 0.0022 51 FE2 3d1+ 0.0081 0.0323 -0.0092 52 FE2 3d2+ 0.0002 0.0002 -0.0005 53 FE2 3d2+ -0.0015 -0.0009 0.0029 54 FE2 3d2+ 0.0233 0.0035 -0.0193 55 FE2 4f0 0.0038 0.0004 0.0003 56 FE2 4f1+ 0.0000 0.0001 0.0001 57 FE2 4f2+ -0.0001 0.0000 0.0000 58 FE2 4f3+ 0.0015 -0.0009 -0.0006 59 H1 1s -0.0031 0.0079 0.0006 60 H1 1s 0.0795 -0.1453 -0.0506 61 H23 1s -0.0033 0.0132 -0.0023 62 H23 1s 0.0968 -0.2026 -0.0352 63 O1 1s 0.0153 -0.0224 -0.0016 64 O1 1s 0.0381 -0.0376 0.0016 65 O1 2px 0.0058 0.0045 -0.0005 66 O1 2px -0.0589 -0.0081 0.0103 67 O1 2px -0.1261 0.4471 0.1358 68 O1 2pz -0.0085 0.0006 0.0025 69 O1 2pz 0.0935 -0.0049 -0.0144 70 O1 2pz -0.3820 -0.1051 0.5698 71 O1 3d0 -0.0009 -0.0014 -0.0004 72 O1 3d1+ -0.0210 0.0009 -0.0022 73 O1 3d2+ 0.0035 -0.0012 -0.0007 74 O23 1s 0.0377 -0.0600 -0.0173 75 O23 1s 0.1031 -0.1301 -0.0443 76 O23 2px -0.0054 -0.0030 -0.0010 77 O23 2px 0.0548 -0.0005 -0.0001 78 O23 2px 0.0497 -0.2033 -0.0901 79 O23 2py -0.0086 -0.0075 -0.0003 80 O23 2py 0.0863 0.0194 -0.0038 81 O23 2py 0.1000 -0.5324 -0.0920 82 O23 2pz -0.0165 0.0010 0.0051 83 O23 2pz 0.1822 -0.0098 -0.0319 84 O23 2pz -0.8213 -0.3992 1.1625 85 O23 3d2- 0.0066 -0.0024 -0.0018 86 O23 3d1- 0.0350 -0.0050 0.0043 87 O23 3d0 -0.0019 -0.0016 -0.0004 88 O23 3d1+ 0.0202 -0.0016 0.0015 89 O23 3d2+ -0.0030 0.0037 -0.0006 90 N12 1s -0.0484 -0.1018 -0.0074 91 N12 2px -0.0059 -0.0253 -0.0185 92 N12 2px -0.0500 0.1514 0.1258 93 N12 2py -0.0060 -0.0369 -0.0281 94 N12 2py -0.0957 0.2235 0.1779 95 N12 2pz -0.0156 -0.0379 0.0095 96 N12 2pz 0.0376 0.1842 -0.1576 97 N3 1s -0.0250 -0.0458 0.0055 98 N3 2px -0.0036 0.0144 0.0112 99 N3 2px 0.0752 -0.0838 -0.0942 100 N3 2pz -0.0121 -0.0222 0.0064 101 N3 2pz 0.0295 0.0852 -0.0904 102 N45 1s 0.0448 -0.0644 -0.0228 103 N45 2px 0.0044 -0.0256 0.0052 104 N45 2px 0.0114 0.1606 -0.0317 105 N45 2py 0.0039 -0.0389 0.0106 106 N45 2py 0.0473 0.2428 -0.0674 107 N45 2pz -0.0124 0.0097 0.0135 108 N45 2pz 0.0561 0.0085 -0.1675 109 N6 1s 0.0187 -0.0338 -0.0116 110 N6 2px -0.0022 0.0247 -0.0075 111 N6 2px -0.0317 -0.1461 0.0460 112 N6 2pz -0.0039 0.0003 0.0098 113 N6 2pz 0.0150 0.0198 -0.0880 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9902 1.9894 1.9879 1.9871 1.9852 1.9734 1.9706 1.9704 1.9665 1.0098 1 FE1 2py 0.0676 0.0349 -0.0077 0.0798 -0.0004 -0.0077 0.0037 0.0129 0.0063 0.0002 2 FE1 2py 0.4440 0.2299 -0.0507 0.5308 -0.0027 -0.0528 0.0254 0.0891 0.0433 0.0018 3 FE1 2py 0.2297 0.1179 -0.0108 0.3025 -0.0045 -0.0200 0.0119 0.0424 0.0169 -0.0032 4 FE1 2py 0.0302 -0.0113 -0.0019 -0.0088 0.0337 0.0072 -0.0156 -0.0554 -0.0749 -0.0241 5 FE1 2py 0.1297 0.0959 -0.0891 -0.1889 -0.0553 -0.0059 0.0025 0.0028 0.0184 0.0234 6 FE1 3d2- 0.0101 0.0088 -0.0213 -0.0198 -0.0018 0.0178 0.0118 0.0448 0.0230 0.1842 7 FE1 3d2- 0.0190 0.0133 -0.0223 -0.0290 -0.0044 0.0182 0.0071 0.0266 0.0174 0.0629 8 FE1 3d2- 0.0364 -0.0076 -0.0520 -0.0410 0.0709 -0.0485 0.0016 0.0052 -0.0064 0.0078 9 FE1 3d1- 0.0114 0.0156 -0.0298 -0.0284 -0.0027 -0.0314 0.0132 0.0478 0.0143 -0.5934 10 FE1 3d1- 0.0256 0.0231 -0.0340 -0.0431 -0.0051 -0.0230 0.0071 0.0243 0.0169 -0.1879 11 FE1 3d1- 0.1130 0.0863 -0.0718 -0.1696 -0.0649 0.0037 0.0110 0.0387 0.0613 0.0610 12 FE1 4f3- 0.0003 0.0002 -0.0002 -0.0003 -0.0001 0.0000 0.0015 -0.0003 0.0000 0.0001 13 FE1 4f2- 0.0010 0.0002 0.0004 -0.0003 0.0000 -0.0011 -0.0004 -0.0019 -0.0003 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0007 -0.0033 0.0001 0.0010 -0.0003 -0.0013 0.0008 0.0002 15 FE2 2py 0.0257 -0.0799 -0.0375 0.0096 -0.0637 -0.0080 -0.0002 0.0010 -0.0174 -0.0007 16 FE2 2py 0.1696 -0.5283 -0.2490 0.0640 -0.4282 -0.0555 -0.0014 0.0068 -0.1213 -0.0052 17 FE2 2py 0.0855 -0.2689 -0.1139 0.0341 -0.2281 -0.0180 0.0008 0.0043 -0.0425 0.0036 18 FE2 2py 0.0464 -0.0200 -0.0170 -0.0436 0.0470 0.0388 0.0018 0.0315 0.1422 0.0273 19 FE2 2py 0.0107 -0.1184 -0.0660 0.0441 0.2472 -0.0340 -0.0093 -0.0269 -0.0128 -0.0239 20 FE2 3d2- 0.0017 -0.0101 -0.0202 0.0066 0.0389 0.0432 -0.0028 0.0091 -0.0956 -0.2701 21 FE2 3d2- 0.0002 -0.0162 -0.0183 0.0095 0.0451 0.0297 -0.0020 0.0030 -0.0595 -0.0688 22 FE2 3d2- 0.0636 0.0016 -0.0619 -0.0718 0.0540 0.0087 -0.0030 0.0128 -0.0275 0.0099 23 FE2 3d1- 0.0031 0.0167 0.0375 -0.0075 -0.0626 0.0561 -0.0021 -0.0177 0.0983 -0.5882 24 FE2 3d1- 0.0002 0.0268 0.0360 -0.0096 -0.0747 0.0368 0.0004 -0.0052 0.0568 -0.1284 25 FE2 3d1- 0.0274 0.0981 0.0245 -0.0785 -0.1816 0.0580 0.0021 0.0383 0.0781 0.0647 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 0.0001 0.0019 -0.0005 0.0000 0.0001 27 FE2 4f2- -0.0007 0.0012 -0.0002 0.0001 -0.0011 0.0015 0.0002 0.0011 -0.0021 0.0003 28 FE2 4f1- 0.0006 -0.0007 0.0003 0.0000 0.0002 0.0008 -0.0004 -0.0017 0.0002 0.0006 29 H23 1s -0.0445 0.0335 -0.1476 0.0368 -0.0004 0.0855 -0.0642 -0.2735 0.1465 -0.0013 30 H23 1s -0.0844 0.0121 0.0723 0.0955 -0.1154 0.0394 -0.0287 -0.1030 0.0655 -0.0022 31 O1 2py 0.0271 -0.0165 0.0033 -0.0043 0.0096 0.4530 0.3699 0.0433 -0.0669 0.0119 32 O1 2py 0.0136 -0.0120 0.0096 0.0061 -0.0025 0.3746 0.3142 0.0371 -0.0603 0.0068 33 O1 2py -0.0820 0.0092 0.0925 0.0889 -0.1119 0.0928 0.0886 0.0099 -0.0099 -0.0053 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 0.0009 0.0037 0.0009 -0.0010 -0.0005 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0003 -0.0022 -0.0020 -0.0002 0.0005 0.0009 36 O23 1s 0.2707 -0.1796 0.5165 -0.1260 0.0413 -0.0206 -0.0198 -0.0843 0.0526 -0.0041 37 O23 1s -0.3904 0.2256 -0.5408 0.2163 -0.1349 0.0876 0.0389 0.1804 -0.0719 0.0181 38 O23 2px -0.0355 0.0191 0.0326 -0.0102 -0.0125 -0.4658 0.6482 0.0281 -0.1370 -0.0142 39 O23 2px -0.0433 0.0215 0.0237 0.0023 -0.0268 -0.3806 0.5441 0.0260 -0.1091 -0.0040 40 O23 2px 0.0137 0.0073 -0.0027 -0.0239 0.0036 -0.0918 0.1383 -0.0129 -0.0234 0.0126 41 O23 2py -0.0105 0.0034 0.0548 -0.0243 -0.0040 0.0652 -0.2164 0.6576 -0.2895 0.0007 42 O23 2py -0.0503 0.0181 0.0574 0.0170 -0.0569 0.0578 -0.1835 0.5568 -0.2410 0.0077 43 O23 2py -0.1368 0.0168 0.1710 0.1392 -0.1944 0.0287 -0.0583 0.1245 -0.0433 0.0106 44 O23 2pz -0.0380 -0.0727 -0.0444 0.0055 0.0228 -0.0328 0.1207 0.3708 0.6937 0.0563 45 O23 2pz -0.0496 -0.0936 -0.0292 0.0399 0.0602 -0.0384 0.0999 0.2987 0.5560 0.0498 46 O23 2pz 0.1030 0.1445 -0.0397 -0.1913 -0.2145 0.0526 0.0328 0.1098 0.1304 0.0706 47 O23 3d2- -0.0097 0.0062 -0.0173 0.0048 -0.0021 0.0069 -0.0069 -0.0120 0.0068 -0.0003 48 O23 3d1- -0.0014 -0.0054 0.0008 0.0020 0.0043 -0.0005 0.0012 -0.0049 0.0015 -0.0035 49 O23 3d0 0.0007 -0.0005 0.0083 -0.0015 -0.0012 -0.0023 0.0023 0.0119 -0.0127 0.0004 50 O23 3d1+ -0.0016 -0.0041 0.0002 0.0017 0.0028 0.0025 -0.0038 -0.0001 0.0014 -0.0030 51 O23 3d2+ 0.0045 -0.0031 0.0103 -0.0029 0.0010 -0.0034 -0.0031 0.0114 -0.0049 -0.0004 52 N12 1s 0.0725 0.0410 -0.0546 -0.0974 -0.0058 -0.0100 0.0019 0.0052 0.0078 0.0088 53 N12 2px -0.1811 -0.1007 0.1367 0.2474 0.0118 0.0249 -0.0019 -0.0111 -0.0167 -0.0222 54 N12 2px -0.1798 -0.0969 0.1425 0.2458 -0.0011 0.0329 -0.0083 -0.0132 -0.0152 -0.0397 55 N12 2py -0.3084 -0.1714 0.2340 0.4221 0.0201 0.0415 -0.0091 -0.0218 -0.0332 -0.0459 56 N12 2py -0.3906 -0.2165 0.2892 0.5315 0.0276 0.0468 -0.0062 -0.0206 -0.0380 -0.0872 57 N12 2pz -0.2580 -0.1430 0.1947 0.3520 0.0165 0.0298 -0.0060 -0.0170 -0.0237 -0.0406 58 N12 2pz -0.3026 -0.1753 0.2237 0.4181 0.0385 0.0345 -0.0098 -0.0287 -0.0523 -0.0740 59 N3 2py 0.0024 0.0013 -0.0012 -0.0029 -0.0002 -0.0007 0.0006 -0.0021 -0.0021 -0.0036 60 N3 2py -0.0397 -0.0254 0.0206 0.0534 0.0163 -0.0041 -0.0010 0.0038 -0.0045 -0.0089 61 N45 1s 0.0158 -0.0534 -0.0404 0.0075 0.1187 -0.0129 -0.0013 -0.0042 -0.0152 -0.0112 62 N45 2px -0.0404 0.1310 0.1000 -0.0163 -0.2990 0.0317 0.0054 0.0077 0.0308 0.0283 63 N45 2px -0.0542 0.1228 0.1091 0.0025 -0.2920 0.0187 0.0066 0.0064 0.0384 0.0315 64 N45 2py -0.0691 0.2235 0.1709 -0.0283 -0.5118 0.0514 0.0040 0.0176 0.0619 0.0539 65 N45 2py -0.0913 0.2923 0.2149 -0.0368 -0.6554 0.0610 0.0047 0.0245 0.0626 0.0801 66 N45 2pz 0.0573 -0.1838 -0.1400 0.0227 0.4189 -0.0360 -0.0037 -0.0103 -0.0459 -0.0449 67 N45 2pz 0.0432 -0.2069 -0.1419 0.0497 0.4616 -0.0768 -0.0054 -0.0381 -0.0728 -0.0686 68 N6 2py 0.0005 -0.0021 -0.0013 0.0001 0.0039 -0.0018 0.0020 0.0008 0.0039 0.0023 69 N6 2py 0.0023 0.0350 0.0101 -0.0194 -0.0653 0.0138 0.0005 0.0054 -0.0042 0.0118 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0060 0.9993 0.9956 0.0216 0.0191 0.0182 0.0135 0.0092 0.0069 0.0062 1 FE1 2py 0.0003 -0.0009 0.0011 0.0076 0.0084 0.0176 -0.0001 0.0344 0.0088 0.0341 2 FE1 2py 0.0021 -0.0068 0.0081 0.0608 0.0694 0.1443 -0.0009 0.3041 0.0799 0.3185 3 FE1 2py -0.0051 0.0020 -0.0028 -0.0199 -0.0068 -0.0342 0.0006 -0.1796 -0.0664 -0.2529 4 FE1 2py 0.0102 0.0408 -0.0018 -0.0077 -0.1936 -0.3829 0.0068 -0.3373 -0.0165 -0.6132 5 FE1 2py 0.0261 -0.0377 0.0266 0.0117 0.0263 0.0158 0.0033 -0.0445 0.1286 0.0760 6 FE1 3d2- -0.5980 0.5967 0.1836 0.0824 -0.0160 -0.0253 -0.0038 -0.1709 -0.1946 0.3369 7 FE1 3d2- -0.1796 0.1739 0.0591 -0.0639 -0.0073 0.0052 0.0034 0.2261 0.2589 -0.6519 8 FE1 3d2- 0.0442 -0.0006 0.0379 0.0799 0.0232 0.0420 -0.0049 0.0561 0.1398 0.0150 9 FE1 3d1- -0.1972 0.1997 -0.5936 -0.0649 0.0341 -0.0305 0.0027 -0.1071 0.4024 0.2575 10 FE1 3d1- -0.0576 0.0548 -0.1860 0.0312 -0.0568 0.0144 -0.0034 0.1534 -0.7272 -0.5669 11 FE1 3d1- 0.0289 -0.0883 0.0289 -0.0485 0.1193 0.2079 -0.0028 0.0590 -0.0646 0.2933 12 FE1 4f3- 0.0000 0.0000 0.0001 0.0001 0.0001 0.0002 0.0098 0.0001 -0.0001 0.0003 13 FE1 4f2- -0.0004 0.0002 -0.0001 0.0048 -0.0002 0.0012 -0.0001 -0.0055 0.0035 0.0030 14 FE1 4f1- -0.0001 -0.0002 0.0002 -0.0026 0.0022 0.0059 0.0002 -0.0016 0.0131 0.0082 15 FE2 2py 0.0009 0.0016 0.0014 0.0177 -0.0051 -0.0201 0.0001 0.0317 0.0220 -0.0137 16 FE2 2py 0.0066 0.0116 0.0105 0.1422 -0.0413 -0.1644 0.0011 0.2753 0.1986 -0.1251 17 FE2 2py -0.0058 -0.0032 -0.0034 -0.0375 0.0159 0.0406 0.0016 -0.1691 -0.1502 0.0946 18 FE2 2py 0.0040 -0.0508 -0.0090 -0.3499 0.1054 0.5270 -0.0326 -0.4227 -0.3542 0.4118 19 FE2 2py 0.0323 0.0446 0.0191 0.0667 -0.0284 0.0011 -0.0096 -0.1180 0.0362 -0.0149 20 FE2 3d2- -0.5863 -0.5853 0.2633 0.0749 0.0187 0.1016 0.0010 -0.1336 0.0351 -0.2286 21 FE2 3d2- -0.1259 -0.1202 0.0628 -0.0715 -0.0179 -0.0978 -0.0007 0.2054 -0.0960 0.4285 22 FE2 3d2- 0.0460 0.0064 0.0235 -0.0560 -0.0018 -0.1300 -0.0158 0.1255 0.0902 0.1044 23 FE2 3d1- 0.2717 0.2693 0.5839 0.0713 -0.0137 0.0102 -0.0031 0.1013 -0.2378 0.0766 24 FE2 3d1- 0.0525 0.0487 0.1253 -0.0534 0.0186 -0.0120 0.0049 -0.1751 0.4650 -0.1850 25 FE2 3d1- -0.0362 -0.0923 -0.0362 -0.2439 0.0626 0.2029 -0.0265 -0.0295 -0.0737 0.2611 26 FE2 4f3- -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0103 0.0000 -0.0001 0.0001 27 FE2 4f2- 0.0010 0.0008 -0.0001 -0.0048 -0.0001 -0.0022 0.0001 0.0089 -0.0002 0.0042 28 FE2 4f1- -0.0004 0.0000 -0.0004 -0.0007 -0.0017 -0.0048 0.0002 -0.0073 0.0130 0.0034 29 H23 1s -0.0376 -0.0066 -0.0428 -0.0345 -0.5385 0.2057 -0.0056 0.1758 -0.1026 0.0102 30 H23 1s -0.0766 -0.0080 -0.0678 -0.0921 -0.6581 0.2533 -0.0171 0.1462 -0.0610 -0.0093 31 O1 2py 0.0465 0.0037 -0.0678 0.6361 -0.0682 0.1925 -0.5517 -0.2014 0.0510 -0.0010 32 O1 2py 0.0395 0.0024 -0.0641 -0.3660 0.0562 -0.1391 0.5222 0.2500 -0.1374 0.0037 33 O1 2py -0.0403 -0.0043 -0.0432 -0.1777 0.0360 -0.0563 0.3438 0.1976 -0.1626 -0.0369 34 O1 3d2- 0.0010 -0.0002 -0.0012 0.0130 0.0080 -0.0029 0.0422 0.0593 -0.1091 -0.0052 35 O1 3d1- -0.0006 0.0008 0.0006 0.0097 -0.0043 -0.0085 -0.0044 -0.0026 0.0725 -0.1495 36 O23 1s -0.0873 -0.0048 -0.0647 0.1930 -0.3487 0.1247 -0.0015 1.1065 -0.0396 0.0748 37 O23 1s 0.1327 -0.0091 0.0858 -0.1559 0.2576 -0.0155 -0.0079 0.2345 0.1048 0.1061 38 O23 2px 0.0108 0.0065 0.1071 -0.7459 -0.4632 0.0160 -0.9121 -0.0005 0.0983 0.0251 39 O23 2px 0.0190 0.0011 0.1055 0.3673 0.0543 0.1038 0.8518 -0.0968 0.0930 0.0435 40 O23 2px 0.0292 -0.0011 0.0335 0.2063 -0.0286 0.0404 0.5410 0.0131 0.0892 0.0346 41 O23 2py 0.1128 0.0199 0.0486 0.0336 -0.9574 0.4202 0.5264 -0.4227 0.2449 0.0635 42 O23 2py 0.1132 0.0085 0.0533 -0.1276 0.2179 -0.1081 -0.5024 0.3541 -0.0771 0.0515 43 O23 2py -0.0317 -0.0144 -0.0284 -0.0657 0.0484 -0.0417 -0.3325 0.4470 -0.1765 0.0019 44 O23 2pz -0.0347 -0.1836 0.0002 0.2308 -0.4383 -1.0827 -0.0099 -0.1214 -0.0815 0.2551 45 O23 2pz -0.0200 -0.1629 0.0072 -0.0664 0.2522 0.5828 0.0139 0.1377 0.1255 -0.0681 46 O23 2pz -0.0006 -0.1167 0.0083 -0.1962 0.2184 0.2626 0.0138 0.2046 0.1474 -0.0572 47 O23 3d2- -0.0028 -0.0006 -0.0044 0.0034 -0.0559 0.0191 -0.0436 0.1265 -0.1823 -0.0292 48 O23 3d1- -0.0006 0.0055 -0.0004 0.0029 -0.0112 -0.0138 0.0046 -0.0334 -0.0081 -0.1328 49 O23 3d0 0.0010 0.0020 0.0037 -0.0075 0.0372 -0.0394 0.0002 0.0991 0.2162 0.0406 50 O23 3d1+ 0.0003 0.0021 -0.0010 -0.0109 -0.0006 0.0030 -0.0104 -0.0167 -0.0889 0.0968 51 O23 3d2+ 0.0028 0.0002 0.0012 0.0123 0.0435 -0.0150 -0.0694 -0.0013 -0.0199 0.0088 52 N12 1s 0.0092 -0.0124 0.0102 0.0155 0.0053 0.0234 -0.0002 0.0358 0.0173 0.0365 53 N12 2px -0.0328 0.0392 -0.0258 -0.0355 -0.0128 -0.0473 0.0088 -0.0482 -0.0302 -0.1338 54 N12 2px -0.0525 0.0471 -0.0521 -0.0396 -0.0401 -0.0443 -0.0139 -0.0099 -0.1607 -0.1962 55 N12 2py -0.0512 0.0636 -0.0515 -0.0550 -0.0324 -0.0986 -0.0039 -0.1088 -0.1062 -0.2226 56 N12 2py -0.1000 0.1175 -0.0938 -0.0363 -0.0623 -0.0824 0.0080 0.1023 -0.1991 -0.4178 57 N12 2pz -0.0411 0.0496 -0.0446 -0.0342 -0.0218 -0.0644 0.0004 -0.0860 -0.0992 -0.1683 58 N12 2pz -0.0765 0.1050 -0.0707 -0.0227 -0.0880 -0.1373 0.0011 0.0333 -0.1262 -0.4141 59 N3 2py 0.0027 -0.0020 -0.0033 0.0033 -0.0049 -0.0080 0.0045 -0.0126 -0.0250 0.0048 60 N3 2py -0.0049 0.0174 -0.0016 0.0120 0.0060 -0.0004 -0.0080 0.0601 0.0392 -0.0360 61 N45 1s 0.0146 0.0176 0.0122 0.0313 -0.0117 -0.0245 0.0003 0.0318 0.0574 -0.0320 62 N45 2px -0.0445 -0.0491 -0.0316 -0.0666 0.0187 0.0411 0.0104 -0.0430 -0.1249 0.0944 63 N45 2px -0.0576 -0.0528 -0.0428 -0.0129 0.0105 0.0817 0.0100 -0.0225 -0.1040 0.0219 64 N45 2py -0.0742 -0.0846 -0.0579 -0.1145 0.0412 0.1027 -0.0074 -0.0920 -0.2311 0.1469 65 N45 2py -0.1146 -0.1301 -0.0839 -0.0864 0.0169 0.0720 -0.0100 0.1024 -0.1380 0.1567 66 N45 2pz 0.0599 0.0659 0.0475 0.0714 -0.0264 -0.0728 0.0009 0.0778 0.1855 -0.1088 67 N45 2pz 0.0855 0.1127 0.0635 0.2018 -0.0468 -0.1225 0.0161 -0.0544 0.1426 -0.2208 68 N6 2py 0.0016 0.0005 -0.0015 0.0010 0.0042 0.0155 0.0061 -0.0092 -0.0078 -0.0083 69 N6 2py -0.0067 -0.0180 -0.0041 -0.0320 -0.0010 -0.0368 -0.0021 0.0704 0.0181 0.0617 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0054 0.0048 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py -0.0363 0.0032 -0.0445 0.0307 0.0042 -0.0136 0.0000 0.0040 0.0002 -0.0310 2 FE1 2py -0.3413 0.0331 -0.4318 0.3056 0.0445 -0.1359 -0.0006 0.0332 0.0026 -0.3380 3 FE1 2py 0.2896 -0.0248 0.4118 -0.3418 -0.0521 0.1572 0.0005 -0.0517 -0.0025 0.4128 4 FE1 2py 0.4572 0.0714 0.4979 0.2432 -0.5442 0.2076 -0.0041 -0.1902 0.0091 -0.4273 5 FE1 2py 0.1934 0.1212 0.1445 0.0281 0.2885 -0.0647 -0.0003 0.0364 -0.0007 -0.0181 6 FE1 3d2- -0.0235 0.3240 0.0639 -0.0539 -0.0245 -0.0333 -0.0014 -0.0044 0.0004 -0.1865 7 FE1 3d2- -0.0367 -0.6709 -0.1085 0.0979 -0.0474 0.0524 0.0038 0.0396 -0.0022 0.4410 8 FE1 3d2- -0.0404 -0.0537 -0.0920 -0.0669 0.0018 -0.0339 -0.0023 0.0330 0.0004 -0.3244 9 FE1 3d1- 0.2292 -0.0299 -0.1633 0.0377 -0.0284 0.0357 0.0000 -0.0295 0.0006 0.1073 10 FE1 3d1- -0.5160 -0.0501 0.3103 -0.1122 -0.1030 -0.1225 0.0009 0.1224 -0.0036 -0.2391 11 FE1 3d1- -0.0469 0.0271 -0.0412 -0.2021 0.1267 -0.0607 -0.0017 -0.0930 0.0017 0.3886 12 FE1 4f3- 0.0001 -0.0001 0.0005 0.0001 0.0010 -0.0006 0.0060 -0.0015 -0.0554 0.0001 13 FE1 4f2- 0.0011 -0.0119 0.0020 -0.0251 -0.0161 -0.0082 0.0007 0.0298 -0.0013 0.0652 14 FE1 4f1- -0.0221 0.0032 0.0225 -0.0554 -0.0051 -0.0313 0.0004 0.0521 -0.0018 -0.0651 15 FE2 2py 0.0188 0.0428 0.0225 0.0258 -0.0101 0.0132 0.0004 0.0097 -0.0004 0.0106 16 FE2 2py 0.1723 0.3994 0.2097 0.2498 -0.0982 0.1361 0.0042 0.0919 -0.0037 0.1158 17 FE2 2py -0.1467 -0.3498 -0.2100 -0.2804 0.1048 -0.1554 -0.0054 -0.1215 0.0048 -0.1341 18 FE2 2py -0.3172 -0.5360 -0.2748 0.2265 0.1880 -0.4905 -0.0108 -0.3101 0.0086 0.3167 19 FE2 2py -0.2276 -0.0855 -0.1365 0.0227 0.0113 0.3581 0.0084 0.1244 -0.0029 -0.0965 20 FE2 3d2- 0.0230 0.2132 -0.2814 -0.0510 -0.0404 0.0259 0.0013 0.0101 -0.0006 0.0757 21 FE2 3d2- 0.0423 -0.4685 0.5961 0.0845 0.0578 -0.1767 -0.0045 -0.0096 0.0009 -0.1780 22 FE2 3d2- -0.0328 0.0365 0.1623 -0.0366 0.0072 0.0087 0.0023 0.0617 -0.0028 0.1619 23 FE2 3d1- 0.3367 -0.1735 -0.1520 -0.0485 -0.0483 -0.0442 0.0005 0.0219 -0.0005 0.0339 24 FE2 3d1- -0.7356 0.4105 0.2313 0.1464 0.1599 0.2900 0.0012 -0.0819 0.0027 -0.0777 25 FE2 3d1- -0.0572 -0.1155 0.0980 0.2323 0.1090 -0.1753 0.0027 0.0503 -0.0023 0.2594 26 FE2 4f3- 0.0004 0.0000 0.0003 0.0004 0.0000 0.0001 -0.0603 0.0010 -0.0143 0.0007 27 FE2 4f2- 0.0082 0.0107 0.0023 0.0354 0.0044 0.0299 0.0003 -0.0275 0.0013 0.0196 28 FE2 4f1- -0.0029 -0.0176 -0.0117 -0.0419 -0.0125 -0.0127 0.0003 0.0322 -0.0012 -0.0104 29 H23 1s 0.0929 0.1596 -0.0776 0.3825 0.0532 0.0681 -0.0011 -0.0383 -0.0002 0.0607 30 H23 1s 0.0603 0.1083 -0.0332 0.2355 -0.0318 -0.0167 -0.0018 -0.0921 0.0016 0.0582 31 O1 2py -0.0130 -0.1698 0.1019 0.0595 0.0044 -0.0282 0.0439 0.0599 0.0670 0.0269 32 O1 2py 0.0220 0.3058 -0.1882 -0.1679 -0.0123 0.0463 -0.0793 -0.1020 -0.1186 -0.0515 33 O1 2py 0.0378 0.1681 -0.1192 -0.0868 -0.1190 -0.1055 0.1040 0.0193 0.1397 0.1317 34 O1 3d2- 0.0270 0.1925 -0.1591 -0.2457 -0.1083 -0.1084 0.3267 0.2872 0.4544 0.2463 35 O1 3d1- 0.1501 -0.0075 -0.1659 -0.0233 0.0275 -0.1292 0.4696 -0.0385 -0.3214 -0.6487 36 O23 1s 0.0417 -0.0718 0.0600 -0.5159 0.4561 0.4803 -0.0036 -0.6143 0.0227 -0.1315 37 O23 1s 0.0260 0.0385 0.0749 -0.1791 0.4638 0.5440 -0.0045 -0.7979 0.0303 -0.2210 38 O23 2px -0.0204 0.1825 -0.0800 -0.1859 -0.0647 -0.0327 0.0739 0.0446 0.1184 -0.0365 39 O23 2px 0.0260 -0.1032 0.0915 0.5427 0.1581 0.1529 -0.1333 -0.1519 -0.2074 0.0848 40 O23 2px 0.0096 -0.0752 0.0743 0.1127 0.0036 -0.0289 0.1780 -0.0745 0.2470 -0.0411 41 O23 2py -0.0673 -0.0510 0.0692 -0.1828 -0.0995 -0.1199 -0.0406 0.1895 -0.0777 -0.0074 42 O23 2py 0.0954 0.4721 -0.2224 0.5733 0.2440 0.3623 0.0716 -0.4557 0.1401 0.0407 43 O23 2py 0.0987 0.1863 -0.1173 0.0239 -0.2298 -0.2196 -0.1110 -0.0964 -0.1424 0.1883 44 O23 2pz -0.0691 -0.2216 -0.3423 0.0273 -0.0317 0.0291 0.0017 -0.0115 -0.0005 0.0866 45 O23 2pz 0.5366 0.3433 0.6136 -0.0562 -0.0271 -0.0606 -0.0050 0.0105 0.0021 -0.3150 46 O23 2pz 0.7515 0.5209 0.8877 0.0371 -0.0838 0.0631 0.0013 0.0137 -0.0011 0.2429 47 O23 3d2- 0.0972 0.1442 -0.1222 0.6191 -0.0414 -0.1213 -0.3074 0.5703 -0.4852 0.1762 48 O23 3d1- -0.3497 -0.1513 -0.4670 0.0009 0.2478 -0.2401 -0.4765 -0.0320 0.3234 -0.2091 49 O23 3d0 -0.1056 -0.1873 0.1664 -0.2638 -0.0734 -0.2565 0.0202 1.0076 -0.0369 -0.2035 50 O23 3d1+ -0.3747 -0.0787 -0.0749 0.0306 0.1107 -0.0078 0.8171 -0.0526 -0.5635 0.6211 51 O23 3d2+ -0.0224 0.1413 -0.1158 -0.6408 -0.0989 -0.0356 -0.5532 -0.0282 -0.8085 0.1777 52 N12 1s -0.0590 -0.0205 -0.0233 0.0255 -0.2418 0.0208 -0.0005 -0.0255 0.0006 -0.0109 53 N12 2px 0.0982 -0.0098 0.0512 -0.0288 0.3749 -0.0283 0.0020 0.0551 -0.0023 0.0423 54 N12 2px -0.1411 -0.1387 0.0615 0.0448 -0.6672 0.0587 0.0291 -0.1585 -0.0727 0.0708 55 N12 2py 0.1492 0.0199 0.1127 -0.0563 0.6590 -0.0544 0.0018 0.0978 -0.0023 0.0224 56 N12 2py -0.2750 -0.2507 0.1080 0.0647 -1.2049 0.0928 -0.0221 -0.1723 0.0494 -0.0991 57 N12 2pz 0.1092 0.0283 0.1084 -0.0578 0.5373 -0.0507 0.0015 0.0790 -0.0020 0.0073 58 N12 2pz -0.1959 -0.2145 0.0808 0.1043 -1.0046 0.0874 -0.0028 -0.0951 0.0040 -0.2628 59 N3 2py -0.0098 0.0168 0.0101 -0.0013 0.0041 -0.0023 0.0005 0.0012 -0.0003 -0.0235 60 N3 2py -0.0136 -0.0073 0.0002 -0.0027 -0.0262 -0.0038 0.0185 0.0455 -0.0453 -0.1111 61 N45 1s 0.0081 0.0588 0.0389 0.0218 -0.0077 -0.2359 -0.0049 -0.0679 0.0017 0.0375 62 N45 2px 0.0012 -0.1532 -0.0377 -0.0241 0.0167 0.3407 0.0062 0.1147 -0.0029 -0.0644 63 N45 2px 0.1526 -0.0942 0.0348 0.0100 -0.0508 -0.6753 -0.1064 -0.2844 0.0109 0.0543 64 N45 2py 0.0403 -0.2566 -0.1071 -0.0498 0.0242 0.5952 0.0132 0.2029 -0.0053 -0.0986 65 N45 2py 0.2416 -0.1735 0.1467 0.0278 -0.0631 -1.3015 0.0235 -0.4240 0.0095 0.2140 66 N45 2pz -0.0401 0.2144 0.1108 0.0515 -0.0139 -0.5017 -0.0106 -0.1706 0.0043 0.0802 67 N45 2pz -0.1720 0.1925 -0.1504 -0.0863 0.0040 0.9913 0.0192 0.2624 -0.0064 -0.2786 68 N6 2py 0.0187 0.0038 -0.0216 -0.0038 -0.0026 0.0070 -0.0003 0.0036 0.0000 0.0057 69 N6 2py -0.0133 -0.0113 0.0381 0.0051 0.0120 -0.0441 -0.0506 0.0450 -0.0001 0.0568 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0024 0.0022 0.0021 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0046 -0.0602 0.0432 -0.0109 -0.0007 0.0006 0.0075 -0.0013 -0.0214 -0.0155 2 FE1 2py 0.0477 -0.6869 0.5282 -0.1286 -0.0160 0.0072 0.0876 -0.0153 -0.2616 -0.2285 3 FE1 2py -0.0647 0.8470 -0.6803 0.1796 0.0126 -0.0104 -0.1252 0.0206 0.3630 0.4233 4 FE1 2py -0.0285 -0.1704 0.5271 -0.0574 0.2142 0.0310 0.3381 -0.0126 -0.3973 -1.6234 5 FE1 2py 0.0722 -0.0442 0.0705 0.0260 0.0476 -0.0002 0.0318 0.0048 0.0202 -0.0524 6 FE1 3d2- 0.1060 0.1137 -0.0440 -0.0094 -0.0038 0.0000 -0.0036 0.0035 0.0476 -0.1248 7 FE1 3d2- -0.2596 -0.3596 0.1309 -0.0030 -0.0080 -0.0022 -0.0105 -0.0100 -0.1329 0.4990 8 FE1 3d2- 0.1345 0.1616 -0.0599 0.0385 -0.0672 -0.0033 -0.0732 0.0034 0.1180 -0.1706 9 FE1 3d1- -0.0487 0.0659 -0.0486 0.0126 0.0071 0.0013 0.0155 -0.0004 -0.0142 -0.2148 10 FE1 3d1- 0.1188 -0.2835 0.1454 -0.0734 -0.0468 -0.0062 -0.0710 -0.0007 0.0286 0.8490 11 FE1 3d1- -0.0326 -0.1475 -0.0825 0.0234 -0.1059 -0.0102 -0.0722 0.0006 0.0141 -0.5036 12 FE1 4f3- 0.0003 -0.0107 -0.0112 0.0066 -0.0062 0.0523 -0.0140 0.9940 -0.0599 0.0001 13 FE1 4f2- -0.0738 -0.2026 0.1594 -0.0541 -0.2869 -0.0325 -0.3677 0.0438 0.8143 -0.1160 14 FE1 4f1- 0.0581 -0.5768 -0.7268 0.3084 0.0502 0.0045 0.0541 -0.0130 0.0425 -0.0544 15 FE2 2py 0.0250 -0.0158 -0.0231 -0.0627 -0.0311 -0.0030 -0.0290 -0.0018 -0.0226 0.0110 16 FE2 2py 0.2754 -0.1709 -0.2679 -0.7382 -0.3697 -0.0350 -0.3462 -0.0223 -0.2776 0.1569 17 FE2 2py -0.3421 0.2188 0.3294 0.9093 0.4904 0.0466 0.4581 0.0292 0.3611 -0.2821 18 FE2 2py 0.3434 0.0288 -0.2753 -0.2250 -0.5333 -0.0483 -0.4675 -0.0200 -0.1776 0.9215 19 FE2 2py 0.0691 0.0200 -0.0727 -0.0254 -0.0216 0.0003 -0.0181 -0.0031 0.0119 0.0795 20 FE2 3d2- 0.2516 -0.0055 0.0547 0.0784 0.0217 0.0074 0.0725 0.0046 0.0573 0.0582 21 FE2 3d2- -0.6085 -0.0284 -0.1452 -0.2695 -0.0632 -0.0199 -0.2020 -0.0145 -0.1746 -0.1969 22 FE2 3d2- 0.2966 0.0242 0.0951 0.0415 0.0626 0.0138 0.1896 0.0129 0.0442 -0.3950 23 FE2 3d1- 0.1452 -0.0297 -0.0188 -0.0683 -0.0136 0.0016 0.0146 -0.0003 -0.0054 -0.0804 24 FE2 3d1- -0.3359 0.1389 0.0581 0.2893 0.0452 -0.0023 -0.0174 0.0036 0.0529 0.2974 25 FE2 3d1- 0.3028 -0.0344 -0.0433 0.0687 -0.1236 -0.0083 -0.0316 0.0050 0.0433 -0.0737 26 FE2 4f3- 0.0018 -0.0008 0.0005 -0.0017 0.0088 -0.9916 0.0921 0.0533 0.0020 0.0003 27 FE2 4f2- 0.1484 0.0462 0.0981 0.5101 -0.0966 -0.0724 -0.7402 -0.0291 -0.3320 -0.0593 28 FE2 4f1- 0.0492 -0.0702 0.0024 -0.2684 0.8699 -0.0249 -0.3647 0.0089 0.1033 0.0220 29 H23 1s -0.1309 0.0726 -0.0575 0.0816 0.0545 0.0018 0.0179 0.0037 0.0565 -0.0614 30 H23 1s -0.0625 0.1470 0.1532 0.0130 -0.1636 -0.0005 0.0073 -0.0058 -0.1684 0.3375 31 O1 2py -0.0928 -0.0256 0.0147 -0.0325 -0.0293 -0.0124 -0.0263 0.0057 -0.0625 -0.0334 32 O1 2py 0.1881 0.0433 -0.0413 0.0717 0.0738 0.0188 0.0554 -0.0025 0.1452 0.1004 33 O1 2py -0.2704 -0.0455 -0.0358 -0.0182 0.0148 0.0230 -0.0277 -0.0319 0.0188 0.1936 34 O1 3d2- -0.5206 -0.0311 0.0079 0.0014 -0.0234 -0.0371 -0.0763 0.0173 -0.1769 -0.0441 35 O1 3d1- -0.2320 0.1299 -0.1199 -0.0483 -0.0755 -0.0420 -0.1315 -0.0215 0.0238 0.1405 36 O23 1s 0.3474 0.5845 -0.0896 0.4696 0.1441 0.0148 0.1595 0.0173 0.2038 -0.5268 37 O23 1s 0.5726 0.7504 -0.0751 0.5753 0.1359 0.0134 0.1694 0.0127 0.1081 -0.8218 38 O23 2px 0.0943 -0.0684 0.0028 -0.0512 0.0067 -0.0148 0.0032 0.0176 0.0263 0.0131 39 O23 2px -0.2088 0.2801 0.0119 0.1872 -0.0284 0.0193 0.0198 -0.0212 -0.0775 -0.1845 40 O23 2px 0.1543 0.1571 0.0310 0.0912 -0.0024 0.0484 0.0605 -0.0446 0.0487 -0.3294 41 O23 2py -0.0204 -0.1679 0.0320 -0.1579 -0.0532 0.0033 -0.0558 -0.0154 -0.0786 -0.0368 42 O23 2py 0.0130 0.5688 -0.0558 0.4769 0.1104 0.0039 0.1593 0.0260 0.1567 -0.1350 43 O23 2py -0.2809 0.1852 -0.0368 0.1030 0.0089 -0.0177 0.0474 0.0411 0.1077 -0.1463 44 O23 2pz 0.0622 -0.0876 0.0376 0.1114 -0.0473 -0.0028 -0.0180 0.0020 0.0403 0.2916 45 O23 2pz -0.1788 0.2501 -0.0715 -0.3066 0.1953 0.0184 0.1579 -0.0057 -0.1546 -1.3258 46 O23 2pz 0.0437 -0.2513 0.3542 0.1551 0.1852 0.0112 0.2399 0.0181 -0.0137 -1.2274 47 O23 3d2- -0.3390 0.2478 -0.1296 0.2673 0.1480 0.0324 0.0376 -0.0218 0.1132 -0.1780 48 O23 3d1- -0.0538 0.4943 -0.5449 -0.4148 -0.1660 0.0022 -0.2513 0.0193 -0.0318 -0.6292 49 O23 3d0 0.5349 0.2119 0.1051 0.0753 -0.0699 0.0070 0.0724 0.0027 0.0060 -0.0719 50 O23 3d1+ 0.2374 0.1341 -0.1742 -0.1846 -0.0062 -0.0462 0.0173 -0.0406 -0.0402 -0.5278 51 O23 3d2+ -0.4059 -0.1811 0.0892 -0.1504 -0.1118 0.0342 -0.1168 -0.0670 -0.2649 0.0506 52 N12 1s 0.0018 0.0491 -0.0341 0.0069 0.0062 -0.0001 -0.0010 0.0010 0.0160 0.0211 53 N12 2px -0.0242 -0.1089 0.0749 -0.0147 -0.0052 0.0013 0.0031 0.0001 -0.0381 -0.0552 54 N12 2px -0.0491 -0.0355 0.0337 -0.0219 0.0046 0.0027 0.0275 0.0380 -0.0619 -0.0810 55 N12 2py -0.0106 -0.1963 0.1462 -0.0333 -0.0066 0.0005 0.0156 -0.0067 -0.0790 -0.1672 56 N12 2py 0.0027 0.0377 0.0233 0.0123 0.0220 0.0026 0.0363 -0.0193 -0.0116 0.1107 57 N12 2pz 0.0002 -0.1543 0.0995 -0.0246 -0.0086 -0.0001 0.0026 -0.0035 -0.0486 -0.0981 58 N12 2pz 0.0064 0.0482 0.0113 0.0005 0.0386 0.0054 0.0356 -0.0036 -0.0436 -0.0182 59 N3 2py 0.0143 -0.0025 0.0067 -0.0037 0.0012 0.0011 0.0046 0.0014 -0.0069 -0.0212 60 N3 2py 0.0430 0.0516 -0.0212 0.0241 0.0062 0.0013 -0.0068 0.0242 0.0416 0.1412 61 N45 1s 0.0168 0.0034 0.0113 0.0356 0.0150 0.0010 0.0117 0.0008 0.0145 0.0140 62 N45 2px -0.0648 -0.0138 -0.0360 -0.0831 -0.0373 -0.0060 -0.0375 -0.0039 -0.0381 -0.0081 63 N45 2px -0.0551 -0.0086 -0.0211 -0.0394 -0.0548 -0.0365 -0.0717 -0.0048 -0.0420 0.1618 64 N45 2py -0.0398 -0.0288 -0.0617 -0.1531 -0.0797 -0.0064 -0.0732 -0.0044 -0.0687 0.0175 65 N45 2py 0.1218 0.0170 -0.0221 -0.0116 -0.0484 0.0157 -0.0456 -0.0036 -0.0115 0.0395 66 N45 2pz 0.0156 0.0287 0.0438 0.1196 0.0479 0.0047 0.0448 0.0036 0.0489 -0.0029 67 N45 2pz -0.2112 0.0303 0.0239 0.0360 0.0739 0.0097 0.0649 0.0009 0.0336 -0.1172 68 N6 2py 0.0362 -0.0027 0.0001 -0.0053 -0.0080 -0.0016 -0.0043 -0.0009 -0.0017 0.0172 69 N6 2py 0.1073 0.0156 0.0047 0.0242 0.0212 -0.0155 0.0426 0.0049 0.0294 -0.1152 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0021 -0.0042 -0.0034 -0.0034 -0.0002 0.0012 0.0016 -0.0017 -0.0019 0.0008 2 FE1 2py -0.0104 -0.0557 -0.0485 -0.0376 -0.0388 0.0434 0.0484 -0.0510 -0.0555 -0.0127 3 FE1 2py 0.0215 0.0889 0.1517 0.0598 0.0667 -0.0868 -0.0945 0.1040 0.1130 0.0107 4 FE1 2py 0.0227 0.3816 -1.6672 -0.0316 -0.1865 0.4699 0.0007 -0.1550 -0.1223 0.1981 5 FE1 2py -0.0536 -0.0923 0.1073 -0.0583 -0.0197 0.1410 -0.0412 0.0239 0.0359 -0.0304 6 FE1 3d2- 0.0324 -0.0107 0.0084 0.0384 0.0217 0.0870 -0.0176 0.0135 0.0214 -0.0192 7 FE1 3d2- -0.1676 -0.0421 0.0696 -0.2041 -0.0737 -0.3534 0.1096 -0.0838 -0.1249 0.0565 8 FE1 3d2- 0.6550 -0.1430 0.5374 0.4330 0.2620 1.0535 -0.2673 0.2306 0.3406 -0.0180 9 FE1 3d1- 0.0748 0.0490 -0.0609 0.0382 -0.0093 -0.0602 -0.0108 0.0140 0.0145 0.0222 10 FE1 3d1- -0.3220 -0.3421 0.3755 -0.2444 0.0292 0.2180 0.1179 -0.1188 -0.1372 -0.0964 11 FE1 3d1- 0.4060 0.0459 1.0202 0.2476 0.1378 -1.2578 -0.1330 0.3496 0.3259 -0.2484 12 FE1 4f3- -0.0001 -0.0012 0.0011 0.0003 -0.0014 -0.0016 -0.0186 0.0056 -0.0183 -0.0022 13 FE1 4f2- 0.0047 0.0596 -0.1168 0.0195 -0.0442 -0.0079 -0.0006 -0.0073 -0.0048 -0.0010 14 FE1 4f1- 0.0095 0.0781 -0.0783 0.0510 0.0080 0.0390 -0.0071 -0.0017 -0.0002 0.0062 15 FE2 2py 0.0083 -0.0035 0.0052 0.0006 0.0006 -0.0012 0.0018 -0.0011 -0.0017 0.0034 16 FE2 2py 0.1641 -0.0558 0.0501 0.0284 -0.0208 -0.0735 0.0428 -0.0268 -0.0290 -0.0948 17 FE2 2py -0.3132 0.0635 -0.1250 -0.1001 0.0312 0.1443 -0.0913 0.0562 0.0645 0.1683 18 FE2 2py 1.4777 0.7990 0.8629 1.1948 -0.1424 -0.5611 0.0945 0.0800 0.0760 -0.4846 19 FE2 2py -0.0114 -0.1687 -0.0490 -0.0442 -0.1286 -0.1552 -0.0678 0.0876 0.1556 -0.4176 20 FE2 3d2- 0.1119 -0.0107 -0.0442 0.0218 0.0928 -0.0568 -0.0135 0.0229 0.0234 -0.0103 21 FE2 3d2- -0.4913 -0.0734 0.1641 -0.1807 -0.3553 0.2229 0.0793 -0.1142 -0.1226 -0.0007 22 FE2 3d2- 0.3601 -0.3120 -0.7442 0.1254 1.2852 -0.6454 -0.2625 0.3003 0.3155 0.4101 23 FE2 3d1- -0.2374 -0.0670 0.0162 -0.0251 0.0360 -0.0465 0.0142 -0.0044 -0.0088 -0.0326 24 FE2 3d1- 0.9581 0.4427 -0.0779 0.2417 -0.1282 0.1810 -0.1109 0.0748 0.1037 0.1390 25 FE2 3d1- -0.5294 0.2244 0.8131 0.9344 0.7200 -1.2235 0.3215 -0.0844 -0.2012 0.1208 26 FE2 4f3- -0.0003 0.0001 -0.0011 -0.0003 -0.0008 0.0001 0.0089 -0.0091 0.0139 -0.0016 27 FE2 4f2- -0.0893 -0.0867 -0.0373 -0.0743 0.0417 0.0116 -0.0090 0.0054 0.0063 0.0007 28 FE2 4f1- 0.0479 0.0817 -0.0051 0.0750 0.0176 -0.0200 -0.0022 0.0071 0.0058 0.0002 29 H23 1s -0.0401 1.3818 0.2451 -1.1147 0.3846 0.0487 -0.3347 0.2840 0.3365 -0.0952 30 H23 1s -0.7834 1.1025 -1.1032 2.5862 -0.5262 0.1640 -0.6294 0.5916 0.7321 0.5702 31 O1 2py 0.0617 0.0469 -0.0413 0.0869 0.2789 0.0426 0.1178 0.0678 -0.1062 0.2305 32 O1 2py -0.1874 -0.1713 0.1531 -0.3091 -0.7160 -0.1096 -0.2946 -0.1425 0.2787 -0.6746 33 O1 2py -0.3853 0.1359 0.1203 -0.2938 0.0456 -0.0182 0.4509 0.2660 -0.4815 0.7544 34 O1 3d2- 0.1027 0.0861 -0.0583 0.0995 -0.0573 -0.0260 0.0176 -0.0732 -0.0291 0.0030 35 O1 3d1- 0.0638 0.0106 0.0382 0.0281 0.0455 -0.1004 -0.0209 0.0250 -0.0286 -0.0004 36 O23 1s 1.2270 0.3738 -0.2839 0.2742 -0.0272 -0.1878 0.6344 -0.5897 -0.7111 0.0704 37 O23 1s 1.9997 0.7547 -0.4675 0.3376 -0.0923 -0.4293 1.4563 -1.3634 -1.6478 0.0732 38 O23 2px -0.0538 -0.3413 0.1695 -0.3590 -0.2280 -0.0308 0.1980 0.1270 -0.1255 -0.2722 39 O23 2px 0.4124 1.3926 -0.6268 1.1197 0.6550 0.1128 -0.5938 -0.1947 0.4297 0.8479 40 O23 2px 0.4813 0.1279 -0.2998 0.4343 0.1324 0.1829 0.1241 1.1514 0.2014 -0.5265 41 O23 2py 0.0438 -0.4891 0.2620 -0.4197 0.2464 -0.0215 0.1616 -0.3130 -0.2213 0.0382 42 O23 2py 0.3109 2.0541 -0.9014 1.2550 -0.4966 0.0897 -0.6317 0.9644 0.7986 -0.0130 43 O23 2py 0.1088 0.5152 -0.0707 0.2758 0.7116 0.1644 -0.4733 -0.2315 0.3827 0.9595 44 O23 2pz 0.2108 0.1400 0.5362 0.1861 0.0117 -0.0369 0.0607 -0.0112 -0.0322 0.0568 45 O23 2pz -0.8587 -0.4216 -1.8112 -0.6528 -0.0775 0.2442 -0.1774 0.0003 0.0712 -0.1049 46 O23 2pz -0.5323 0.2221 0.6060 0.2134 0.8304 -0.9769 0.2306 -0.0832 -0.2811 1.0008 47 O23 3d2- 0.4898 -0.5765 -0.1098 0.3467 -0.2119 -0.0437 0.1269 -0.0554 -0.1109 -0.0365 48 O23 3d1- -0.3048 -0.0108 -0.0326 -0.0070 -0.0082 0.0288 0.0314 -0.0244 0.0203 0.0468 49 O23 3d0 0.0880 0.6141 -0.0475 -0.1184 -0.0501 -0.0035 -0.1051 0.0911 0.1141 -0.1159 50 O23 3d1+ -0.2479 -0.0241 -0.0561 -0.0353 -0.0591 0.1280 -0.0480 0.0143 -0.0662 0.0236 51 O23 3d2+ -0.1665 0.4294 -0.0135 -0.0882 0.0383 -0.0003 0.0171 0.0659 -0.0120 0.0092 52 N12 1s -0.0311 0.0032 0.0025 -0.0211 -0.0176 -0.0172 0.0105 -0.0019 -0.0002 -0.0009 53 N12 2px 0.0550 -0.0199 0.1374 0.0844 0.1558 0.4674 0.4890 0.2486 0.4317 -0.2238 54 N12 2px -0.1366 0.0991 -0.2393 -0.0879 -0.0485 -0.1330 0.5323 0.0409 0.2577 -0.2704 55 N12 2py 0.0866 0.0251 -0.1150 0.0343 0.0694 0.1411 -0.2433 -0.2448 -0.3638 -0.1890 56 N12 2py -0.1678 0.0704 -0.4060 -0.1333 0.0152 0.0484 -0.0537 -0.3313 -0.5200 -0.0946 57 N12 2pz 0.0775 -0.0957 0.2920 -0.0152 -0.1167 -0.4904 -0.1313 0.2454 0.2847 0.3533 58 N12 2pz -0.1427 0.0004 -0.2437 -0.0946 -0.1982 0.1106 0.0084 -0.0397 -0.0237 0.4449 59 N3 2py -0.0120 0.0513 -0.2464 -0.0848 -0.1158 -0.2030 0.4634 -0.0312 0.0163 0.1636 60 N3 2py 0.0263 -0.0176 -0.0775 -0.0217 0.0416 0.2312 0.3504 -0.0685 0.0389 0.2547 61 N45 1s -0.0300 0.0034 0.0109 -0.0221 -0.0310 0.0085 -0.0032 0.0028 -0.0029 0.0125 62 N45 2px 0.0360 -0.0745 -0.1587 -0.0212 0.2735 -0.1579 -0.0707 0.6344 -0.2895 -0.3147 63 N45 2px 0.0459 0.1375 0.1892 -0.0209 -0.3644 0.1854 0.0096 0.3657 -0.3829 -0.4248 64 N45 2py 0.1348 0.0476 0.0492 0.1097 0.1126 -0.1274 0.1259 -0.3773 0.1222 -0.2266 65 N45 2py -0.1422 0.1691 0.3646 0.2351 -0.1037 -0.1017 0.2815 -0.4153 -0.0631 -0.2253 66 N45 2pz -0.0840 0.1505 0.1687 0.2460 0.2043 -0.3127 0.2171 -0.1067 -0.1847 -0.4674 67 N45 2pz 0.0140 -0.0850 -0.1956 -0.1893 -0.0865 0.2328 -0.0153 0.0168 0.0538 -0.5934 68 N6 2py 0.0404 0.0852 0.1545 0.0634 -0.2045 0.1174 0.1175 0.1530 -0.4118 0.1797 69 N6 2py -0.1001 -0.0429 0.0162 0.1264 0.2518 -0.1700 0.0473 0.1634 -0.2970 0.2813 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py 0.0007 0.0050 0.0016 -0.0092 -0.0068 0.0033 0.0048 0.0074 -0.0320 -0.0166 2 FE1 2py -0.0121 -0.1078 -0.0173 0.2162 0.0696 -0.0117 -0.0001 -0.0060 0.0064 0.0109 3 FE1 2py 0.0199 0.1998 0.0301 -0.4916 -0.1580 0.0277 0.0061 0.0166 -0.0432 -0.0491 4 FE1 2py -0.1200 -0.8344 -0.6162 2.2357 0.9973 0.1307 0.0525 -0.2259 0.1232 0.4736 5 FE1 2py -0.0989 -0.6313 -0.0653 0.5703 0.4517 0.5026 -0.2056 0.2889 0.3794 -0.2897 6 FE1 3d2- 0.0089 0.0300 0.0072 0.0271 -0.0502 0.0609 -0.0009 -0.0022 0.0182 -0.0027 7 FE1 3d2- -0.0479 -0.1749 -0.0155 -0.1517 0.2816 -0.3663 0.0080 0.0012 -0.1025 0.0149 8 FE1 3d2- 0.1295 0.4610 -0.1768 0.0420 -2.1990 2.1352 0.0059 0.1633 0.0744 -0.1790 9 FE1 3d1- 0.0032 0.0247 0.0019 -0.0169 0.0279 -0.0351 -0.0076 0.0114 0.0169 -0.0089 10 FE1 3d1- -0.0208 -0.1551 0.0039 0.0677 -0.1861 0.1494 0.0418 -0.0593 -0.1107 0.0393 11 FE1 3d1- -0.0220 0.0411 0.6271 -2.1581 1.1888 -0.9239 -0.0536 -0.0927 0.3745 -0.4031 12 FE1 4f3- -0.0229 0.0057 0.0013 0.0018 -0.0018 0.0007 -0.0206 -0.0057 -0.0023 0.0015 13 FE1 4f2- 0.0082 0.0168 0.0128 0.0638 0.0165 -0.0038 -0.0035 0.0115 -0.0059 0.0058 14 FE1 4f1- -0.0003 -0.0028 -0.0028 0.0471 -0.0007 -0.0041 0.0056 -0.0189 0.0029 0.0109 15 FE2 2py -0.0011 -0.0060 -0.0096 0.0028 0.0090 0.0051 0.0010 0.0136 -0.0333 0.0005 16 FE2 2py 0.0351 0.0974 0.1940 -0.0402 -0.0768 -0.0173 0.0000 -0.0074 0.0041 -0.0099 17 FE2 2py -0.0687 -0.1805 -0.4371 0.0804 0.1804 0.0364 0.0033 0.0267 -0.0410 0.0334 18 FE2 2py 0.2809 0.7511 1.9539 -0.8892 -1.0528 0.0883 0.0339 -0.2679 0.1677 -0.3728 19 FE2 2py 0.1926 0.5530 0.5133 -0.1722 -0.3520 0.4841 -0.0131 0.3314 -0.0583 0.3456 20 FE2 3d2- -0.0013 -0.0311 0.0288 0.0082 0.0517 0.0600 -0.0010 0.0004 0.0132 0.0115 21 FE2 3d2- 0.0101 0.1590 -0.1583 -0.0197 -0.2745 -0.3472 0.0070 -0.0130 -0.0750 -0.0643 22 FE2 3d2- -0.0034 -0.2725 0.2332 -0.0621 2.2198 1.8809 -0.0478 0.3661 -0.0593 0.2783 23 FE2 3d1- 0.0081 0.0169 0.0231 -0.0055 0.0295 0.0224 0.0022 -0.0078 -0.0092 -0.0160 24 FE2 3d1- -0.0476 -0.1284 -0.0960 0.0095 -0.1864 -0.0804 -0.0132 0.0369 0.0770 0.0853 25 FE2 3d1- 0.1960 0.1944 2.1119 -0.7792 1.0174 0.6672 -0.0686 0.2654 -0.3483 -0.5668 26 FE2 4f3- -0.0245 0.0053 0.0009 0.0003 -0.0011 0.0004 0.0180 0.0060 0.0041 -0.0017 27 FE2 4f2- -0.0015 0.0170 -0.0559 -0.0072 0.0175 -0.0010 0.0037 -0.0107 0.0036 0.0080 28 FE2 4f1- 0.0017 0.0003 0.0320 -0.0044 -0.0051 -0.0051 0.0028 -0.0148 0.0057 -0.0063 29 H23 1s 0.0127 0.1588 -0.0612 -0.1433 0.0255 0.6727 -0.2059 0.4522 0.4216 0.0640 30 H23 1s -0.0884 -0.3733 -0.5283 -0.3151 -0.0030 -0.8291 0.9451 -1.9971 -1.7277 -0.2072 31 O1 2py -0.2028 0.0898 0.0423 0.0422 -0.0470 -0.0342 -0.0096 0.0336 -0.0030 -0.0024 32 O1 2py 0.5312 -0.2643 -0.2193 -0.2179 0.1547 -0.0452 0.0442 -0.1763 0.0479 0.0165 33 O1 2py -1.5110 0.3625 -0.5221 -0.4948 -0.1795 -2.2672 0.0409 -0.1230 -0.2181 -0.0996 34 O1 3d2- 0.1208 -0.0154 0.1423 0.1372 -0.0033 0.0981 -0.0113 0.0283 -0.0082 -0.0008 35 O1 3d1- 0.0037 -0.0118 0.0764 -0.0768 0.1224 -0.0051 -0.0470 -0.0119 -0.0112 0.0077 36 O23 1s 0.1224 0.0979 1.1848 1.1609 -0.1479 -0.5566 -0.0603 0.0442 -0.0065 -0.0287 37 O23 1s 0.2939 0.2424 2.8628 2.7859 -0.3403 -1.1609 -0.2865 0.4104 0.1699 -0.0613 38 O23 2px -0.3223 0.0157 0.0196 -0.0109 0.0400 -0.0159 0.0200 -0.0521 -0.0135 -0.0035 39 O23 2px 0.8931 -0.0169 0.1069 0.2037 -0.1420 0.2867 -0.0576 0.1716 -0.0170 0.0101 40 O23 2px -2.1860 0.2699 0.3615 0.1896 0.1402 2.1045 0.5529 -1.0571 -0.6564 -0.0348 41 O23 2py 0.1968 -0.0010 0.0314 0.0471 -0.0248 -0.1379 0.0063 -0.0248 -0.0267 -0.0093 42 O23 2py -0.5208 0.0098 -0.0039 -0.0262 0.0656 0.5305 0.0266 -0.0391 0.0701 0.0406 43 O23 2py 1.1898 -0.2801 -1.0947 -0.8438 -0.1206 -1.2334 0.9702 -2.1875 -1.6958 -0.1932 44 O23 2pz -0.0836 -0.4305 0.1172 -0.1320 -0.0821 0.0223 -0.0013 -0.0006 0.0115 -0.0291 45 O23 2pz 0.2274 1.2366 -0.6747 0.8112 0.4975 -0.0915 0.0122 0.0158 -0.0551 0.2010 46 O23 2pz -0.8144 -4.1196 0.0301 0.2719 3.7042 0.0126 -0.1565 0.1190 0.2012 0.0470 47 O23 3d2- -0.0942 -0.0208 0.0594 0.0640 0.0080 -0.1069 -0.0012 -0.0070 0.0278 0.0055 48 O23 3d1- -0.0339 -0.1424 -0.0760 0.0954 0.1309 0.0000 0.0392 0.0214 0.0207 -0.0067 49 O23 3d0 -0.0013 -0.0098 0.0107 0.0083 0.0093 -0.0978 -0.0035 -0.0383 0.0768 0.0138 50 O23 3d1+ -0.0099 -0.0688 -0.1339 0.1463 -0.0686 0.0076 -0.0844 -0.0253 -0.0020 0.0012 51 O23 3d2+ -0.1467 0.0568 0.1591 0.1293 -0.0082 0.1890 -0.0077 0.0413 -0.0212 -0.0065 52 N12 1s 0.0069 0.0211 0.0285 -0.0882 -0.0058 0.0298 0.2601 -0.1909 -1.0289 0.7386 53 N12 2px 0.2384 0.0522 0.0902 -0.0089 0.3100 -0.1539 -0.5871 0.1584 -0.2561 0.0046 54 N12 2px 0.2948 -0.0641 0.1744 -0.0643 0.9276 -0.7823 0.8828 -0.3260 0.2942 0.0822 55 N12 2py -0.1548 -0.1262 0.0601 -0.4868 -0.0382 0.1586 0.2877 0.1853 -0.0827 -0.0035 56 N12 2py -0.2199 -0.3061 0.0106 0.1003 0.2031 -0.0424 -0.3475 -0.3582 -0.0794 0.2223 57 N12 2pz 0.0258 0.1519 -0.1343 0.3856 -0.1909 0.0405 0.1379 -0.3987 0.0326 0.2061 58 N12 2pz 0.0479 0.2565 -0.2636 0.9709 -0.6500 0.1358 -0.1200 0.5217 -0.2977 -0.1012 59 N3 2py 0.1000 -0.1823 -0.0806 -0.3011 -0.2714 0.2118 -0.2734 -0.2652 0.1042 0.0396 60 N3 2py 0.1320 -0.2009 -0.1794 0.0647 -0.6802 0.6270 0.3843 0.4610 -0.1775 -0.0395 61 N45 1s -0.0063 -0.0358 -0.0618 0.0335 0.0330 0.0415 0.0657 -0.2405 -0.6247 -1.2004 62 N45 2px 0.3054 -0.2734 -0.0634 0.1006 -0.2970 -0.1201 0.4057 0.4994 -0.1260 -0.1299 63 N45 2px 0.3036 -0.2425 -0.1453 0.1382 -0.8807 -0.6460 -0.5690 -0.9278 0.1984 0.0809 64 N45 2py -0.1903 0.1933 -0.5220 0.1017 0.1092 0.1853 -0.2971 -0.0129 -0.1625 -0.0640 65 N45 2py -0.1171 0.3721 0.0639 -0.0362 -0.2125 -0.0751 0.4463 -0.0709 0.1645 -0.1862 66 N45 2pz 0.0159 0.0985 -0.4600 0.1601 -0.1310 -0.0035 -0.1094 0.4417 -0.1486 0.1669 67 N45 2pz -0.0247 0.1139 -1.0008 0.3109 -0.4959 -0.0393 0.1708 -0.6408 0.3620 0.0456 68 N6 2py 0.2226 0.2319 -0.2315 -0.0452 0.3214 0.1746 0.3150 -0.1471 0.2231 -0.0032 69 N6 2py 0.2668 0.3009 0.1250 -0.1467 0.6529 0.5170 -0.4819 0.3268 -0.3857 -0.0279 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0172 0.0406 0.0229 0.0919 0.0543 0.1489 -0.2192 1.1428 -0.4108 2 FE1 2py -0.0003 0.0040 0.0040 0.0236 0.0085 0.0991 -0.1498 0.7817 -0.3009 3 FE1 2py -0.0221 0.0425 0.0192 0.0623 0.0569 -0.0580 0.0889 -0.4572 0.2159 4 FE1 2py 0.0304 0.0464 -0.0646 -0.4825 -0.3862 -0.6610 -0.0724 0.3540 -0.5480 5 FE1 2py 0.0647 -0.1796 -0.0817 -0.0422 0.0109 1.9036 0.9134 -0.9372 -2.7592 6 FE1 3d2- -0.0008 -0.0013 0.0000 -0.0058 -0.0001 0.0015 0.0014 -0.0014 -0.0030 7 FE1 3d2- 0.0141 -0.0184 -0.0249 0.0478 -0.0050 -0.0014 -0.0015 0.0131 0.0145 8 FE1 3d2- -0.2498 0.6390 1.3158 -0.2977 0.4713 -0.5282 -0.1913 0.1022 0.6716 9 FE1 3d1- -0.0024 0.0008 -0.0040 -0.0015 -0.0026 0.0032 -0.0023 -0.0026 -0.0027 10 FE1 3d1- 0.0209 -0.0166 0.0626 0.0074 0.0280 -0.0050 0.0142 0.0232 0.0247 11 FE1 3d1- -0.1414 0.0276 -1.1311 0.7766 0.0751 -0.2772 -0.0554 0.0619 0.6684 12 FE1 4f3- 0.0170 0.0082 -0.0005 -0.0003 -0.0002 0.0003 -0.0006 0.0003 0.0012 13 FE1 4f2- 0.0038 -0.0065 0.0088 -0.0038 -0.0026 -0.0019 -0.0035 0.0026 0.0024 14 FE1 4f1- 0.0018 -0.0013 -0.0095 0.0032 0.0005 -0.0024 -0.0021 -0.0008 -0.0007 15 FE2 2py -0.0103 0.0300 -0.0144 -0.0852 0.0515 0.1586 1.1196 0.3370 0.3944 16 FE2 2py -0.0038 0.0078 -0.0037 -0.0226 0.0098 0.1078 0.7651 0.2309 0.2906 17 FE2 2py -0.0045 0.0219 -0.0104 -0.0569 0.0492 -0.0680 -0.4458 -0.1343 -0.2122 18 FE2 2py -0.1296 0.2013 0.0318 0.4856 -0.3558 -0.5970 0.3458 0.0874 0.5553 19 FE2 2py -0.0842 0.0630 0.1086 0.1094 -0.0543 1.9474 -1.2422 0.4056 2.7331 20 FE2 3d2- -0.0019 0.0012 -0.0021 0.0064 0.0000 0.0008 -0.0026 0.0009 0.0042 21 FE2 3d2- 0.0197 -0.0265 0.0266 -0.0459 -0.0098 0.0033 0.0157 0.0035 -0.0208 22 FE2 3d2- -0.3054 0.6143 -1.1614 0.2716 0.5515 -0.5755 0.2035 -0.1486 -0.7076 23 FE2 3d1- 0.0029 -0.0052 -0.0059 -0.0025 0.0053 -0.0015 0.0022 0.0023 -0.0058 24 FE2 3d1- -0.0157 0.0284 0.0703 0.0110 -0.0378 -0.0006 -0.0185 -0.0191 0.0374 25 FE2 3d1- -0.1278 0.0932 -1.0528 0.7834 0.0133 0.2829 -0.0757 0.0075 0.6440 26 FE2 4f3- 0.0169 0.0072 -0.0001 0.0001 -0.0005 -0.0002 -0.0003 0.0002 0.0008 27 FE2 4f2- -0.0013 0.0043 0.0062 -0.0027 0.0016 0.0007 -0.0030 0.0018 0.0014 28 FE2 4f1- 0.0003 -0.0001 0.0051 -0.0024 -0.0005 -0.0012 0.0012 -0.0015 0.0019 29 H23 1s 0.2113 -0.5930 -0.0279 -0.0359 0.2297 0.0834 -0.0482 -0.0228 0.0360 30 H23 1s -1.2223 3.2663 0.1567 0.1661 -1.2670 -1.8219 0.1707 -0.0010 -0.1633 31 O1 2py 0.0017 -0.0083 0.0048 -0.0023 -0.0101 -0.0184 0.0005 0.0039 0.0031 32 O1 2py -0.0396 -0.0007 -0.0231 0.0087 0.0601 0.1550 -0.0133 -0.0348 -0.0136 33 O1 2py 0.5633 -0.1092 -0.0457 0.0108 -0.5521 -1.0201 0.0794 0.1608 0.0410 34 O1 3d2- -0.0204 -0.0151 0.0039 -0.0014 -0.0064 0.0243 0.0026 0.0040 -0.0011 35 O1 3d1- -0.0063 0.0033 -0.0444 0.0140 0.0032 -0.0007 0.0086 -0.0054 0.0013 36 O23 1s 0.1613 -0.3594 -0.0174 0.0020 -0.3310 0.3558 -0.0031 0.0209 0.0186 37 O23 1s 0.6360 -1.5054 -0.0760 -0.0190 -0.8412 1.2696 0.0189 0.1439 0.0693 38 O23 2px 0.0002 -0.0004 -0.0072 0.0013 0.0182 0.0262 0.0134 0.0172 -0.0041 39 O23 2px -0.1254 0.1170 0.0425 -0.0039 -0.1755 -0.2485 -0.0204 -0.0257 0.0097 40 O23 2px -0.1373 2.5307 0.0731 0.0916 -0.0046 -1.7291 0.1505 0.0722 -0.0898 41 O23 2py 0.0143 -0.0217 -0.0017 -0.0025 0.0127 0.0090 0.0239 0.0383 -0.0011 42 O23 2py -0.1056 0.3248 0.0145 0.0220 -0.1933 -0.1185 -0.0630 -0.1155 -0.0037 43 O23 2py -1.5526 2.9352 0.1452 0.0691 -1.0501 -5.0585 0.4350 0.4448 -0.1297 44 O23 2pz -0.0021 -0.0070 0.0452 0.0564 0.0012 0.0028 -0.0035 0.0012 0.0167 45 O23 2pz 0.0182 0.0240 -0.2866 -0.4629 -0.0112 -0.0059 -0.0869 0.0561 -0.1533 46 O23 2pz 0.0776 -0.3472 -0.9154 1.5967 0.1029 -0.0998 0.8511 -0.5260 -2.5635 47 O23 3d2- 0.0212 0.0098 -0.0021 0.0024 -0.0073 0.0193 -0.0042 -0.0058 0.0011 48 O23 3d1- 0.0102 -0.0180 -0.0096 -0.0017 0.0012 -0.0024 0.0218 -0.0122 -0.0420 49 O23 3d0 0.0225 -0.0579 -0.0097 -0.0013 -0.0258 -0.0026 -0.0009 0.0025 0.0027 50 O23 3d1+ 0.0022 -0.0130 0.0452 -0.0187 0.0000 0.0000 0.0013 -0.0003 -0.0242 51 O23 3d2+ 0.0416 0.0156 0.0021 0.0005 -0.0053 0.0177 0.0050 0.0080 -0.0002 52 N12 1s 0.3435 -0.5098 0.1500 -0.1205 -0.0347 0.1421 0.0715 -0.0903 -0.2505 53 N12 2px 0.4469 0.2321 0.3726 -0.0308 0.0759 -0.0322 -0.0070 -0.0032 -0.0029 54 N12 2px -0.7500 -0.5357 -1.1377 0.1518 -0.2707 0.0237 -0.0128 0.0895 0.0484 55 N12 2py -0.2276 -0.1629 -0.0159 -0.3859 -0.3868 0.0903 0.0182 0.0024 -0.1208 56 N12 2py 0.4678 0.1971 0.0860 0.7999 0.8142 -0.6542 -0.1520 0.1656 0.5803 57 N12 2pz 0.0572 -0.1226 -0.2690 0.4172 0.3723 0.0792 0.0376 -0.0413 -0.0479 58 N12 2pz -0.0442 0.2276 0.8665 -1.1324 -0.8185 -0.5050 -0.2348 0.2932 0.3537 59 N3 2py 0.2690 0.0741 -0.3566 -0.1425 -0.2563 0.0760 0.0079 0.0083 -0.0430 60 N3 2py -0.4689 -0.0909 1.0899 0.2290 0.6430 -0.3599 -0.0477 -0.0038 0.2131 61 N45 1s 0.1974 -0.4128 -0.1630 0.0690 -0.0001 0.1333 -0.1136 0.0185 0.2277 62 N45 2px 0.4431 0.2442 -0.3338 0.0540 0.0768 -0.0338 0.0058 -0.0114 -0.0073 63 N45 2px -0.6990 -0.5896 1.0347 -0.1877 -0.3001 0.0475 0.0737 0.0387 -0.0289 64 N45 2py -0.2570 -0.1922 0.0417 0.3783 -0.3452 0.0731 0.0031 0.0124 0.0938 65 N45 2py 0.4968 0.2695 -0.1512 -0.8103 0.7429 -0.6051 0.1941 -0.0548 -0.5210 66 N45 2pz -0.0682 0.0667 -0.2139 0.4643 -0.3478 -0.0913 0.0644 -0.0216 -0.0639 67 N45 2pz 0.1365 -0.1220 0.7500 -1.2018 0.7187 0.5353 -0.3848 0.0956 0.3797 68 N6 2py 0.3131 0.0247 0.2873 0.1748 -0.2611 0.0678 -0.0022 0.0161 0.0572 69 N6 2py -0.6049 0.0391 -0.9276 -0.3055 0.6744 -0.3457 0.0311 -0.0615 -0.2461 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1157 2.3478 0.4645 0.9284 1.8286 3.6560 0.0627 0.0314 0.0628 0.0313 2px 2.0936 2.1978 0.0000 0.0000 1.5313 3.6183 0.6061 0.3501 0.5714 1.1780 2pz 2.2673 2.4511 0.0000 0.0000 1.6476 3.2714 1.2606 1.5696 1.1571 0.5878 3d0 1.9647 1.0619 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1182 1.2409 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0474 1.1142 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0946 2.1803 0.0000 0.0000 1.9037 3.2385 1.8267 -0.0150 1.7451 -0.0174 3d2- 1.0357 1.1141 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1305 1.2308 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8829 14.9533 0.4645 0.9284 6.9337 13.8290 3.7560 1.9361 3.5364 1.7797 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18099085 0.00000000 -1.86144379 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.17985701 0.00000000 -1.86144379 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.54538197 0.00000000 0.94055641 -214.53628468 0.00000000 -454.31326860 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49925297 0.00000000 0.94055641 -30.49851310 0.00000000 2.48452976 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.87939467 0.00000000 1.41083461 119.89304060 0.00000000 -239.77243528 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.49226130 0.00000000 1.41083461 -16.49115150 0.00000000 32.98341280 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations18872.3727734.09 Properties 832.11 984.20 Gradients 0.00 0.00 Total time21405.2237532.85 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 3.38 4.00 6.75 2.00 3.38 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 183.02 27.00 156.64 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 18693.0025339179.61 8859.0011676901.22 60 LUSCR2 22974.69 3952.00 836686.67 126.00 21202.49 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 37350.0028734548.77 13779.0011962631.62 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1533.78 0.07 SIGMA1 14163 1.48 0.00 CNTRCT 390 3.20 0.00 SBDIAG 1 7151.20 0.33 PCG 1 528.49 0.02 SIGMA 13 10857.54 0.51 DIADNS 26 523.97 0.02 TRDNS2O 1 218.75 0.01 - - - - - - - - - - - - - - - - - - - - - - - - Total 21405.23 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Sat Dec 28 08:21:08 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Sat Dec 28 08:21:08 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe72/molcas Retour dans le repertoire de depart Debut de creation de variables Project=Fe92 Taches=automolcas CurrDir=/home/yannick/calculs/Fe92 WorkDir=/work1/yannick/Fe92/molcas MOLCAS=/usr/local/src/5.2-EGP Fin de creation de variables Creation du repertoire de travail : /work1/yannick/Fe92/molcas Entree dans le repertoire de travail Creation du lien molcas --- Lancement des modules --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: automolcas at Fri Dec 27 13:41:49 CET 2002 Input File: /home/yannick/calculs/Fe92/automolcas.in --- ******************************************************************************* * * * M O L C A S - 5 * * * * Automatic Molcas Run * * * * Version 2.0 February 2001 * ******************************************************************************* *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link ONEREL /work1/yannick/Fe92/molcas/Fe92.OneRel Making symbolic link COMREL /work1/yannick/Fe92/molcas/Fe92.ComRel Making symbolic link BASINT /work1/yannick/Fe92/molcas/Fe92.BasInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link SYMINFO /work1/yannick/Fe92/molcas/Fe92.SymInfo Making symbolic link BASLIB /usr/local/src/5.2-EGP/basis_library Making symbolic link QRPLIB /usr/local/src/5.2-EGP/basis_library/QRPLIB Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link rysrw.ascii /usr/local/src/5.2-EGP/data/rysrw.ascii Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link abdata.ascii /usr/local/src/5.2-EGP/data/abdata.ascii Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.temp01 Making symbolic link TEMP011 /work1/yannick/Fe92/molcas/purge.temp011 Making symbolic link TEMP012 /work1/yannick/Fe92/molcas/purge.temp012 Making symbolic link TEMP013 /work1/yannick/Fe92/molcas/purge.temp013 Making symbolic link TEMP014 /work1/yannick/Fe92/molcas/purge.temp014 Making symbolic link TEMP015 /work1/yannick/Fe92/molcas/purge.temp015 Making symbolic link TEMP016 /work1/yannick/Fe92/molcas/purge.temp016 Making symbolic link TEMP017 /work1/yannick/Fe92/molcas/purge.temp017 Making symbolic link TEMP018 /work1/yannick/Fe92/molcas/purge.temp018 Making symbolic link TEMP019 /work1/yannick/Fe92/molcas/purge.temp019 Making symbolic link AMFI_INP /work1/yannick/Fe92/molcas/purge.AMFI_INP Making symbolic link AMFI_INT /work1/yannick/Fe92/molcas/purge.AMFI_INT Making symbolic link returncode /work1/yannick/Fe92/molcas/Fe92.returncode --- Start Module: seward at Fri Dec 27 13:41:49 CET 2002 Input File: yannick.temp_interpret.10080 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * * * seward 4.2.0 * * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * * * * Written by Roland Lindh * * Roots and weights of high order polynomials by P.-AA. Malmqvist * * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * * Spectral resolvent operator integrals by L. Seijo and R. Lindh * * External Electric Field integrals by R. Lindh * * Angular Moment Product integrals by P-AA. Malmqvist * * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * * Atomic Mean-Field Integrals by B. Schimmelpfennig * * * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) Copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program. * * The use is restricted to research purposes only. * * * * Code compiled :Thu Oct 24 14:51:22 CEST 2002 * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 13:41:49 SEWARD has 33554432 double precision words available. Basis Set 1 Label: Fe.ECP.Dolg.8s7p6d1f.6s5p3d1f.16-MDF. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 7: M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987). * *Challenge of Transition Metals ,A. Veillard, Reidel, Dordrecht (1986), p.79. Basis Set 2 Label: H.3-21G...2s. Basis set is read from library:BASLIB Basis Set Reference(s): J.S. Binkley, J.A. Pople and W.J. Hehre, JACS 102, 939 (1980). HYDROGEN (3s) -> [2s] Basis Set 3 Label: O.ECP.Dolg.4s5p1d.2s3p1d.6e-MWB. Basis set is read from library:BASLIB Basis Set Reference(s): Ref 4: A. Bergner, M. Dolg, W. Kuechle, H. Stoll, H. Preuss, * Mol. Phys. 80, 1431 (1993). Basis Set 4 Label: N..... Basis set is read from library:INLINE SEWARD will generate: Multipole Moment integrals up to order 2 Kinetic Energy integrals Nuclear Attraction integrals One-Electron Hamiltonian integrals modified with ECP contributions Two-Electron Repulsion integrals **************************************************************************************** * * * fe2(NH3)6 * * * **************************************************************************************** --- Group Generators --- Reflection in the xz-plane Integrals are discarded if absolute value <: 0.10E-19 Integral cutoff threshold is set to <: 0.10E-19 Character Table for Cs E s(xz) a' 1 1 x, z, xz, Ry a" 1 -1 y, xy, Rz, yz, Rx, I Basis set label:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Valence basis set: ================== Associated Effective Charge 16.000000 au Associated Actual Charge 26.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 8 6 X p 7 5 X d 6 3 X f 1 1 X Effective Core Potential specification: ======================================= Number of M1 terms: 1 Projection basis set Shell nPrim nBasis s 30 30 p 29 29 d 29 29 Label Cartesian Coordinates / Bohr FE1 0.0000000000 0.0000000000 2.3738737869 FE2 0.0000000000 0.0000000000 -2.3738737869 Basis set label:H.3-21G...2S. Valence basis set: ================== Associated Effective Charge 1.000000 au Associated Actual Charge 1.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 3 2 X Label Cartesian Coordinates / Bohr H1 4.9000594884 0.0000000000 0.0000000000 H23 -2.4500297442 -4.2435686800 0.0000000000 Basis set label:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Valence basis set: ================== Associated Effective Charge 6.000000 au Associated Actual Charge 8.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 4 2 X p 5 3 X d 1 1 X Effective Core Potential specification: ======================================= Number of M2 terms: 1 Projection basis set Shell nPrim nBasis s 24 24 p 21 21 d 36 36 Label Cartesian Coordinates / Bohr O1 2.9746176786 0.0000000000 0.0000000000 O23 -1.4874033256 -2.5760744676 0.0000000000 Basis set label:N..... Valence basis set: ================== Associated Effective Charge 2.000000 au Associated Actual Charge 7.000000 au Shell nPrim nBasis Cartesian Spherical Contaminant s 1 1 X p 2 2 X Label Cartesian Coordinates / Bohr N12 1.6880922256 2.9237840495 4.7999040110 N3 -3.3761844512 0.0000000000 4.7999040110 N45 1.6880922256 2.9237840495 -4.7999040110 N6 -3.3761844512 0.0000000000 -4.7999040110 ************************************************ **** Cartesian Coordinates / Bohr, Angstrom **** ************************************************ Center Label x y z x y z 1 FE1 0.000000 0.000000 2.373874 0.000000 0.000000 1.256200 2 FE2 0.000000 0.000000 -2.373874 0.000000 0.000000 -1.256200 3 H1 4.900059 0.000000 0.000000 2.593000 0.000000 0.000000 4 H23 -2.450030 -4.243569 0.000000 -1.296500 -2.245600 0.000000 5 H23 -2.450030 4.243569 0.000000 -1.296500 2.245600 0.000000 6 O1 2.974618 0.000000 0.000000 1.574100 0.000000 0.000000 7 O23 -1.487403 -2.576074 0.000000 -0.787100 -1.363200 0.000000 8 O23 -1.487403 2.576074 0.000000 -0.787100 1.363200 0.000000 9 N12 1.688092 2.923784 4.799904 0.893300 1.547200 2.540000 10 N12 1.688092 -2.923784 4.799904 0.893300 -1.547200 2.540000 11 N3 -3.376184 0.000000 4.799904 -1.786600 0.000000 2.540000 12 N45 1.688092 2.923784 -4.799904 0.893300 1.547200 -2.540000 13 N45 1.688092 -2.923784 -4.799904 0.893300 -1.547200 -2.540000 14 N6 -3.376184 0.000000 -4.799904 -1.786600 0.000000 -2.540000 *************************************** **** InterNuclear Distances / Bohr **** *************************************** 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 4.747748 0.000000 3 H1 5.444801 5.444801 0.000000 4 H23 5.444795 5.444795 8.487148 0.000000 5 H23 5.444795 5.444795 8.487148 8.487137 0.000000 6 O1 3.805736 3.805736 1.925442 6.887284 6.887284 0.000000 7 O23 3.805759 3.805759 6.887368 1.925406 6.887248 5.152261 8 O23 3.805759 3.805759 6.887368 6.887248 1.925406 5.152261 9 N12 4.157378 7.928509 6.473355 9.567344 6.473404 5.765652 10 N12 4.157378 7.928509 6.473355 6.473404 9.567344 5.765652 11 N3 4.157432 7.928538 9.567408 6.473385 6.473385 7.960639 12 N45 7.928509 4.157378 6.473355 9.567344 6.473404 5.765652 13 N45 7.928509 4.157378 6.473355 6.473404 9.567344 5.765652 14 N6 7.928538 4.157432 9.567408 6.473385 6.473385 7.960639 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 5.152149 0.000000 9 N12 7.960609 5.765740 0.000000 10 N12 5.765740 7.960609 5.847568 0.000000 11 N3 5.765651 5.765651 5.847684 5.847684 0.000000 12 N45 7.960609 5.765740 9.599808 11.240568 11.240628 0.000000 13 N45 5.765740 7.960609 11.240568 9.599808 11.240628 5.847568 14 N6 5.765651 5.765651 11.240628 11.240628 9.599808 5.847684 13 N45 14 N6 13 N45 0.000000 14 N6 5.847684 0.000000 ******************************************* **** InterNuclear Distances / Angstrom **** ******************************************* 1 FE1 2 FE2 3 H1 4 H23 5 H23 6 O1 1 FE1 0.000000 2 FE2 2.512400 0.000000 3 H1 2.881265 2.881265 0.000000 4 H23 2.881262 2.881262 4.491206 0.000000 5 H23 2.881262 2.881262 4.491206 4.491200 0.000000 6 O1 2.013909 2.013909 1.018900 3.644594 3.644594 0.000000 7 O23 2.013921 2.013921 3.644639 1.018881 3.644575 2.726459 8 O23 2.013921 2.013921 3.644639 3.644575 1.018881 2.726459 9 N12 2.199990 4.195587 3.425552 5.062821 3.425578 3.051052 10 N12 2.199990 4.195587 3.425552 3.425578 5.062821 3.051052 11 N3 2.200019 4.195602 5.062855 3.425568 3.425568 4.212589 12 N45 4.195587 2.199990 3.425552 5.062821 3.425578 3.051052 13 N45 4.195587 2.199990 3.425552 3.425578 5.062821 3.051052 14 N6 4.195602 2.200019 5.062855 3.425568 3.425568 4.212589 7 O23 8 O23 9 N12 10 N12 11 N3 12 N45 7 O23 0.000000 8 O23 2.726400 0.000000 9 N12 4.212573 3.051098 0.000000 10 N12 3.051098 4.212573 3.094400 0.000000 11 N3 3.051051 3.051051 3.094461 3.094461 0.000000 12 N45 4.212573 3.051098 5.080000 5.948253 5.948285 0.000000 13 N45 3.051098 4.212573 5.948253 5.080000 5.948285 3.094400 14 N6 3.051051 3.051051 5.948285 5.948285 5.080000 3.094461 13 N45 14 N6 13 N45 0.000000 14 N6 3.094461 0.000000 ***************************************************** ******** Primitive Basis Functions (Valence) ******** ***************************************************** Basis set:FE.ECP.DOLG.8S7P6D1F.6S5P3D1F.16-MDF. Type s No. Exponent Contraction Coefficients 1 0.205130280E+02 0.234714 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.977679200E+01 -0.877527 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.457359900E+01 -0.341636 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.194991000E+01 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 5 0.766488000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 6 0.100798000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 7 0.375160000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 8 0.100000000E-01 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 9 0.631253260E+02 0.027147 0.000000 0.000000 0.000000 0.000000 10 0.116568550E+02 -1.011875 0.000000 0.000000 0.000000 0.000000 11 0.517866100E+01 0.000000 0.215168 0.000000 0.000000 0.000000 12 0.203553200E+01 0.000000 0.825095 0.000000 0.000000 0.000000 13 0.708818000E+00 0.000000 0.000000 1.000000 0.000000 0.000000 14 0.110168000E+00 0.000000 0.000000 0.000000 1.000000 0.000000 15 0.294440000E-01 0.000000 0.000000 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 16 0.336667900E+02 0.036529 0.000000 0.000000 17 0.102356950E+02 0.182825 0.000000 0.000000 18 0.346648800E+01 0.437069 0.000000 0.000000 19 0.112729600E+01 0.575178 0.000000 0.000000 20 0.308247000E+00 0.000000 1.000000 0.000000 21 0.800000000E-01 0.000000 0.000000 1.000000 Type f No. Exponent Contraction Coefficients 22 0.200000000E+01 1.000000 Basis set:H.3-21G...2S. Type s No. Exponent Contraction Coefficients 45 0.544717800E+01 0.156285 0.000000 46 0.824547000E+00 0.904691 0.000000 47 0.183192000E+00 0.000000 1.000000 Basis set:O.ECP.DOLG.4S5P1D.2S3P1D.6E-MWB. Type s No. Exponent Contraction Coefficients 51 0.471055180E+02 -0.014408 0.000000 52 0.591134600E+01 0.129568 0.000000 53 0.976483000E+00 -0.563118 0.000000 54 0.296070000E+00 0.000000 1.000000 Type p No. Exponent Contraction Coefficients 55 0.166922190E+02 0.044856 0.000000 0.000000 56 0.390070200E+01 0.222613 0.000000 0.000000 57 0.107825300E+01 0.500188 0.000000 0.000000 58 0.284189000E+00 0.000000 1.000000 0.000000 59 0.702000000E-01 0.000000 0.000000 1.000000 Type d No. Exponent Contraction Coefficients 60 0.100000000E+01 1.000000 Basis set:N..... Type s No. Exponent Contraction Coefficients 71 0.176059650E+01 1.000000 Type p No. Exponent Contraction Coefficients 72 0.137602130E+01 1.000000 0.000000 73 0.134635500E+00 0.000000 1.000000 Number of primitives 255 Number of basis functions 182 ************************************************** ******** Symmetry adapted Basis Functions ******** ************************************************** Irreducible representation : a' Basis function(s) of irrep: x, z, xz, Ry Basis Label Type Center Phase 1 FE1 1s 1 1 2 FE1 1s 1 1 3 FE1 1s 1 1 4 FE1 1s 1 1 5 FE1 1s 1 1 6 FE1 1s 1 1 7 FE1 2px 1 1 8 FE1 2px 1 1 9 FE1 2px 1 1 10 FE1 2px 1 1 11 FE1 2px 1 1 12 FE1 2pz 1 1 13 FE1 2pz 1 1 14 FE1 2pz 1 1 15 FE1 2pz 1 1 16 FE1 2pz 1 1 17 FE1 3d0 1 1 18 FE1 3d0 1 1 19 FE1 3d0 1 1 20 FE1 3d1+ 1 1 21 FE1 3d1+ 1 1 22 FE1 3d1+ 1 1 23 FE1 3d2+ 1 1 24 FE1 3d2+ 1 1 25 FE1 3d2+ 1 1 26 FE1 4f0 1 1 27 FE1 4f1+ 1 1 28 FE1 4f2+ 1 1 29 FE1 4f3+ 1 1 30 FE2 1s 2 1 31 FE2 1s 2 1 32 FE2 1s 2 1 33 FE2 1s 2 1 34 FE2 1s 2 1 35 FE2 1s 2 1 36 FE2 2px 2 1 37 FE2 2px 2 1 38 FE2 2px 2 1 39 FE2 2px 2 1 40 FE2 2px 2 1 41 FE2 2pz 2 1 42 FE2 2pz 2 1 43 FE2 2pz 2 1 44 FE2 2pz 2 1 45 FE2 2pz 2 1 46 FE2 3d0 2 1 47 FE2 3d0 2 1 48 FE2 3d0 2 1 49 FE2 3d1+ 2 1 50 FE2 3d1+ 2 1 51 FE2 3d1+ 2 1 52 FE2 3d2+ 2 1 53 FE2 3d2+ 2 1 54 FE2 3d2+ 2 1 55 FE2 4f0 2 1 56 FE2 4f1+ 2 1 57 FE2 4f2+ 2 1 58 FE2 4f3+ 2 1 59 H1 1s 3 1 60 H1 1s 3 1 61 H23 1s 4 1 5 1 62 H23 1s 4 1 5 1 63 O1 1s 6 1 64 O1 1s 6 1 65 O1 2px 6 1 66 O1 2px 6 1 67 O1 2px 6 1 68 O1 2pz 6 1 69 O1 2pz 6 1 70 O1 2pz 6 1 71 O1 3d0 6 1 72 O1 3d1+ 6 1 73 O1 3d2+ 6 1 74 O23 1s 7 1 8 1 75 O23 1s 7 1 8 1 76 O23 2px 7 1 8 1 77 O23 2px 7 1 8 1 78 O23 2px 7 1 8 1 79 O23 2py 7 1 8 -1 80 O23 2py 7 1 8 -1 81 O23 2py 7 1 8 -1 82 O23 2pz 7 1 8 1 83 O23 2pz 7 1 8 1 84 O23 2pz 7 1 8 1 85 O23 3d2- 7 1 8 -1 86 O23 3d1- 7 1 8 -1 87 O23 3d0 7 1 8 1 88 O23 3d1+ 7 1 8 1 89 O23 3d2+ 7 1 8 1 90 N12 1s 9 1 10 1 91 N12 2px 9 1 10 1 92 N12 2px 9 1 10 1 93 N12 2py 9 1 10 -1 94 N12 2py 9 1 10 -1 95 N12 2pz 9 1 10 1 96 N12 2pz 9 1 10 1 97 N3 1s 11 1 98 N3 2px 11 1 99 N3 2px 11 1 100 N3 2pz 11 1 101 N3 2pz 11 1 102 N45 1s 12 1 13 1 103 N45 2px 12 1 13 1 104 N45 2px 12 1 13 1 105 N45 2py 12 1 13 -1 106 N45 2py 12 1 13 -1 107 N45 2pz 12 1 13 1 108 N45 2pz 12 1 13 1 109 N6 1s 14 1 110 N6 2px 14 1 111 N6 2px 14 1 112 N6 2pz 14 1 113 N6 2pz 14 1 Irreducible representation : a" Basis function(s) of irrep: y, xy, Rz, yz, Rx, I Basis Label Type Center Phase 114 FE1 2py 1 1 115 FE1 2py 1 1 116 FE1 2py 1 1 117 FE1 2py 1 1 118 FE1 2py 1 1 119 FE1 3d2- 1 1 120 FE1 3d2- 1 1 121 FE1 3d2- 1 1 122 FE1 3d1- 1 1 123 FE1 3d1- 1 1 124 FE1 3d1- 1 1 125 FE1 4f3- 1 1 126 FE1 4f2- 1 1 127 FE1 4f1- 1 1 128 FE2 2py 2 1 129 FE2 2py 2 1 130 FE2 2py 2 1 131 FE2 2py 2 1 132 FE2 2py 2 1 133 FE2 3d2- 2 1 134 FE2 3d2- 2 1 135 FE2 3d2- 2 1 136 FE2 3d1- 2 1 137 FE2 3d1- 2 1 138 FE2 3d1- 2 1 139 FE2 4f3- 2 1 140 FE2 4f2- 2 1 141 FE2 4f1- 2 1 142 H23 1s 4 1 5 -1 143 H23 1s 4 1 5 -1 144 O1 2py 6 1 145 O1 2py 6 1 146 O1 2py 6 1 147 O1 3d2- 6 1 148 O1 3d1- 6 1 149 O23 1s 7 1 8 -1 150 O23 1s 7 1 8 -1 151 O23 2px 7 1 8 -1 152 O23 2px 7 1 8 -1 153 O23 2px 7 1 8 -1 154 O23 2py 7 1 8 1 155 O23 2py 7 1 8 1 156 O23 2py 7 1 8 1 157 O23 2pz 7 1 8 -1 158 O23 2pz 7 1 8 -1 159 O23 2pz 7 1 8 -1 160 O23 3d2- 7 1 8 1 161 O23 3d1- 7 1 8 1 162 O23 3d0 7 1 8 -1 163 O23 3d1+ 7 1 8 -1 164 O23 3d2+ 7 1 8 -1 165 N12 1s 9 1 10 -1 166 N12 2px 9 1 10 -1 167 N12 2px 9 1 10 -1 168 N12 2py 9 1 10 1 169 N12 2py 9 1 10 1 170 N12 2pz 9 1 10 -1 171 N12 2pz 9 1 10 -1 172 N3 2py 11 1 173 N3 2py 11 1 174 N45 1s 12 1 13 -1 175 N45 2px 12 1 13 -1 176 N45 2px 12 1 13 -1 177 N45 2py 12 1 13 1 178 N45 2py 12 1 13 1 179 N45 2pz 12 1 13 -1 180 N45 2pz 12 1 13 -1 181 N6 2py 14 1 182 N6 2py 14 1 Nuclear Potential Energy 375.66274667 au Total Nuclear Potential Energy 375.66274667 au lECPnp.or.lpsd.or.legp T T T Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. Projecteur PSD a la Toulouse. Projecteur EGP a la Toulouse. lECPnp.or.lpsd.or.legp T T T grabit: MOLCASDISK is 1024 MBytes SEWARD will use a sorting area of 55296 Words(Real*8) in the first phase (= 9 bins). SEWARD will use a sorting area of15555015 Words(Real*8) in the second phase. grabit: MOLCASDISK is 1024 MBytes Integrals are written in MOLCAS2 format Number of integrals written on Disk = 123666930 Number of nonzero integrals = 124992974 No packing of integrals has been applied Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - INPUT 1 57.20 0.02 ONEEL_ 11 127.81 0.05 M1INT 336 0.22 0.00 DRV2EL 1 1979.88 0.72 SORT2 1 574.11 0.21 - - - - - - - - - - - - - - - - - - - - - - - - Total 2744.90 1.00 - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 2 ONEINT 1403.55 60.00 679.31 42.00 2327.55 3 COMFILE 2843.20 56.00 2.95 52.00 2893.65 22 RYSRW 773.50 28.00 739.57 0.00 0.00 33 COMFILE 2.02 1.00 2.02 0.00 0.00 40 ORDINT 1048576.00 12027.00 3078878.31 143101.00 4127504.84 41 ORDINT1 303632.84 2374.00 607265.69 40204.00 909898.53 50 TEMP01 338048.00 5282.00 338048.00 174181.00 675846.00 77 RELAX 0.44 1.00 0.43 2.00 0.87 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 19829.00 4025616.29 357582.00 5718471.45 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - CPU times: 1 k4 1979.88 k2 2.99 Seward 2744.90 Communication 0.00 Elapsed times: 1 k4 2882.01 k2 3.07 Seward 7986.75 Communication 0.00 Task statistic: 1 Tasks 1. SO_ShlQ 45150. AO_ShlQ 70849. AO_ShlQ_Proc 70694. AO_ShlQ_Skip 155. AO_ShlQ_Disk 0. Happy Landing! Memory allocation map --------------------- FldNam VarTyp ID Length iPos - - - - - - - - - - - - - - - - - - - - - - - - - DAB_PSD REAL 47 16653 83465720 DAB_EGP REAL 48 16653 83482381 - - - - - - - - - - - - - - - - - - - - - - - - - --- Stop Module: seward at Fri Dec 27 13:55:08 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link RELAX /work1/yannick/Fe92/molcas/Fe92.Relax Making symbolic link EXTRACT /work1/yannick/Fe92/molcas/Fe92.Extract Making symbolic link RYSRW /usr/local/src/5.2-EGP/data/RYSRW Making symbolic link ABDATA /usr/local/src/5.2-EGP/data/ABDATA Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link VBWFN /work1/yannick/Fe92/molcas/Fe92.VbWfn Making symbolic link TRAINT /work1/yannick/Fe92/molcas/purge.traint Making symbolic link TEMP01 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link TEMP02 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link TMPINT /work1/yannick/Fe92/molcas/purge.tmp999 Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link TMP01 /work1/yannick/Fe92/molcas/purge.temp001 Making symbolic link TMP02 /work1/yannick/Fe92/molcas/purge.temp002 Making symbolic link TMP03 /work1/yannick/Fe92/molcas/purge.temp003 Making symbolic link TMP04 /work1/yannick/Fe92/molcas/purge.temp004 Making symbolic link TMP05 /work1/yannick/Fe92/molcas/purge.temp005 Making symbolic link TMP06 /work1/yannick/Fe92/molcas/purge.temp006 Making symbolic link TMP07 /work1/yannick/Fe92/molcas/purge.temp007 Making symbolic link TMP08 /work1/yannick/Fe92/molcas/purge.temp008 Making symbolic link TMP09 /work1/yannick/Fe92/molcas/purge.temp009 Making symbolic link MOLDEN /work1/yannick/Fe92/molcas/Fe92.rasscf.molden Making symbolic link MOLDEN.1 /work1/yannick/Fe92/molcas/Fe92.rasscf.1.molden Making symbolic link MOLDEN.2 /work1/yannick/Fe92/molcas/Fe92.rasscf.2.molden Making symbolic link MOLDEN.3 /work1/yannick/Fe92/molcas/Fe92.rasscf.3.molden Making symbolic link MOLDEN.4 /work1/yannick/Fe92/molcas/Fe92.rasscf.4.molden Making symbolic link MOLDEN.5 /work1/yannick/Fe92/molcas/Fe92.rasscf.5.molden Making symbolic link MOLDEN.6 /work1/yannick/Fe92/molcas/Fe92.rasscf.6.molden Making symbolic link MOLDEN.7 /work1/yannick/Fe92/molcas/Fe92.rasscf.7.molden Making symbolic link MOLDEN.8 /work1/yannick/Fe92/molcas/Fe92.rasscf.8.molden Making symbolic link MOLDEN.9 /work1/yannick/Fe92/molcas/Fe92.rasscf.9.molden Making symbolic link GV.off /work1/yannick/Fe92/molcas/Fe92.GV.off Making symbolic link GV1.off /work1/yannick/Fe92/molcas/Fe92.GV1.off Existing file returncode --- Start Module: rasscf at Fri Dec 27 13:55:10 CET 2002 Input File: yannick.temp_interpret.32342 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * R A S S C F * * A complete and restricted active space MCSCF program * * * * authors: * * M.P. Fuelscher, J. Olsen, P.Aa. Malmqvist and B.O. Roos * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * * * module created at : Thu Oct 24 14:52:58 CEST 2002 * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 13:55:10 grabit: MOLCASDISK is 1024 MBytes CHKINP Warning: Too many macro-iterations. Reset to maximum, new MAXIT= 100 CHKINP Warning: Too many SX-iterations requested. Reset to maximum, new ITMAX= 50 Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Fri Dec 27 13:41:55 2002 OrdInt status: non-squared Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 max. size of the explicit Hamiltonian 6 Optimization specifications: ---------------------------- Maximum number of macro iterations 100 Maximum number of CI iterations 50 Maximum number of SX iterations 50 Threshold for RASSCF energy 0.100E-05 Threshold for max MO rotation 0.100E-03 Threshold for max BLB element 0.100E-03 Level shift parameter 0.100E+01 Make Quasi-Newton update Input orbitals: --------------- The MO-coefficients are taken from the file JOBOLD title: ************************************************************************************************************************ * * * Wave function control section * * * ************************************************************************************************************************ RASSCF iterations: Energy and convergence statistics ---------------------------------------------------- Iter CI SX CI RASSCF Energy max BLB max BLB max ROT Level Ln srch Step QN Time(min) iter iter root energy change element value param shift minimum type update CPU 1 1 9 1 -303.52254458 0.00E+00 19 60 1 -0.14E+00 0.57E-01 0.87 0.00 SX NO 10.63 2 1 10 1 -303.57535364 -0.53E-01 20 60 1 0.88E-01 0.32E+00 0.95 1.37 QN YES 5.43 3 1 11 1 -303.19963767 0.38E+00 4 96 1 -0.24E+00 0.25E+00 0.81 0.20 LS NO 5.43 4 1 10 1 -303.61115120 -0.41E+00 4 96 1 -0.14E+00 0.14E-01 0.93 0.98 QN YES 5.43 5 1 9 1 -303.62164269 -0.10E-01 4 96 1 0.96E-01 0.21E-01 0.89 2.50 LS YES 5.43 6 1 10 1 -303.60333824 0.18E-01 4 96 1 0.27E+00 -0.26E-01 0.83 0.04 QN NO 5.43 7 1 9 1 -303.62614162 -0.23E-01 4 96 1 0.32E-01 0.14E-01 0.87 1.05 QN YES 5.43 8 1 9 1 -303.62788046 -0.17E-02 4 96 1 -0.96E-02 0.15E-02 0.88 0.92 QN YES 5.42 9 1 8 1 -303.62810318 -0.22E-03 4 96 1 -0.66E-02 -0.16E-02 0.88 1.75 QN YES 5.42 10 1 8 1 -303.62821715 -0.11E-03 19 60 1 0.29E-02 0.67E-03 0.88 1.21 QN YES 5.42 11 1 8 1 -303.62823785 -0.21E-04 19 60 1 0.15E-02 0.61E-03 0.88 1.75 QN YES 5.42 12 1 7 1 -303.62824571 -0.79E-05 4 96 1 0.40E-03 -0.15E-03 0.88 1.17 QN YES 5.42 13 1 6 1 -303.62824643 -0.73E-06 3 97 1 -0.13E-03 0.89E-04 0.88 1.40 QN YES 5.41 14 1 6 1 -303.62824660 -0.17E-06 19 60 1 -0.53E-04 0.29E-04 0.88 1.24 QN YES 5.42 Convergence after 14 iterations 15 1 6 1 -303.62824663 -0.28E-07 4 96 1 -0.33E-04 0.29E-04 0.88 1.24 QN YES 5.41 ************************************************************************************************************************ Wave function printout: occupation of active orbitals, and spin coupling of open shells (u,d: Spin up or down) ************************************************************************************************************************ printout of CI-coefficients larger than 0.05 for root 1 energy= -303.628247 conf/sym 111111 2222 Coeff Weight 2 u2uuuu uuuu -1.00000 1.00000 Natural orbitals and occupation numbers for root 1 sym 1: 1.000000 2.000000 1.000000 1.000000 1.000000 1.000000 sym 2: 1.000000 1.000000 1.000000 1.000000 ************************************************************************************************************************ * * * Final results * * * ************************************************************************************************************************ Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max nr of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 RAS1 orbitals 0 0 RAS2 orbitals 6 4 RAS3 orbitals 0 0 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 CI expansion specifications: ---------------------------- Number of configuration state fnc. 6 Number of determinants 6 Number of root(s) required 1 CI root used 1 highest root include in the CI 1 Final optimization conditions: ------------------------------ Average CI energy -303.62824663 RASSCF energy -303.62824663 Super-CI energy -0.00000002 RASSCF energy change -0.00000003 Max change in MO coefficients -0.613E-04 Max non-diagonal density matrix element 0.288E-04 Maximum BLB matrix element -0.328E-04 (orbital pair 4, 96 in symmetry 1) Final state energy(ies): ------------------------ root number 1 E = -303.62824663 a.u. Molecular orbitals: ------------------- Pseudonatural active orbitals and approximate occupation numbers Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8386 -4.5366 -3.2652 -3.2607 -2.9778 -2.9768 -1.5555 -1.5385 -0.9743 -0.9160 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1 FE1 1s 0.0003 0.4306 -0.0006 0.0000 -0.0004 -0.0007 0.0184 0.0024 -0.0307 -0.0013 2 FE1 1s 0.0006 0.7581 -0.0007 0.0000 -0.0009 -0.0023 0.0385 0.0050 -0.0650 -0.0027 3 FE1 1s 0.0003 0.5163 -0.0025 -0.0002 0.0005 0.0027 0.0274 0.0039 -0.0519 -0.0023 4 FE1 1s 0.0025 0.0262 0.0086 -0.0010 -0.0023 -0.0075 -0.0631 -0.0098 0.0542 -0.0008 5 FE1 1s -0.0066 -0.0169 0.0359 0.0042 0.0022 0.0059 0.0119 0.0141 -0.0681 0.0007 6 FE1 1s 0.0000 -0.0001 0.0042 0.0003 -0.0002 -0.0016 0.0039 0.0013 0.0060 0.0006 7 FE1 2px 0.0000 0.0000 0.0000 -0.0001 0.1053 -0.0346 0.0006 -0.0044 -0.0002 0.0056 8 FE1 2px 0.0000 0.0001 0.0001 -0.0007 0.6968 -0.2290 0.0041 -0.0307 -0.0016 0.0393 9 FE1 2px 0.0001 0.0000 0.0001 0.0001 0.3770 -0.1233 0.0014 -0.0108 -0.0012 0.0168 10 FE1 2px -0.0002 0.0001 -0.0001 -0.0043 0.0057 -0.0019 -0.0014 0.0153 0.0003 -0.0044 11 FE1 2px -0.0005 0.0002 0.0000 -0.0009 0.0000 -0.0002 0.0015 -0.0041 0.0013 -0.0054 12 FE1 2pz 0.0000 -0.0001 -0.0009 0.0000 -0.0343 -0.1045 -0.0050 -0.0007 0.0073 0.0002 13 FE1 2pz -0.0001 -0.0008 -0.0057 -0.0002 -0.2268 -0.6919 -0.0349 -0.0046 0.0514 0.0015 14 FE1 2pz -0.0001 0.0003 -0.0034 0.0000 -0.1255 -0.3812 -0.0144 -0.0018 0.0214 0.0002 15 FE1 2pz -0.0008 -0.0054 -0.0136 -0.0001 -0.0004 -0.0012 0.0144 0.0017 -0.0023 0.0034 16 FE1 2pz 0.0008 0.0035 -0.0111 -0.0009 0.0002 0.0022 -0.0071 -0.0040 0.0196 0.0011 17 FE1 3d0 0.0003 -0.0013 0.0042 0.0004 -0.0010 -0.0034 -0.0040 -0.0009 0.0311 0.0028 18 FE1 3d0 0.0003 0.0042 0.0053 0.0003 -0.0010 -0.0023 -0.0007 -0.0001 0.0132 0.0015 19 FE1 3d0 0.0017 0.0031 -0.0009 -0.0005 -0.0028 -0.0078 0.0018 -0.0026 0.0090 -0.0011 20 FE1 3d1+ 0.0000 -0.0002 -0.0003 -0.0002 0.0004 0.0005 0.0017 -0.0129 -0.0014 0.0398 21 FE1 3d1+ -0.0001 -0.0003 -0.0001 0.0008 0.0013 0.0002 0.0014 -0.0101 -0.0002 0.0173 22 FE1 3d1+ 0.0010 0.0000 -0.0006 0.0010 0.0002 -0.0003 -0.0018 0.0021 0.0032 -0.0086 23 FE1 3d2+ 0.0000 -0.0001 0.0000 -0.0001 -0.0003 -0.0001 -0.0011 0.0084 0.0002 -0.0135 24 FE1 3d2+ -0.0002 -0.0001 0.0002 0.0000 -0.0004 -0.0001 -0.0004 0.0063 -0.0010 -0.0034 25 FE1 3d2+ 0.0013 -0.0001 -0.0009 -0.0028 0.0007 0.0002 -0.0021 0.0034 0.0024 -0.0251 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0012 -0.0024 -0.0004 -0.0001 -0.0003 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 -0.0042 0.0019 -0.0001 0.0007 0.0000 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0001 -0.0008 0.0000 0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0006 -0.0001 0.0002 0.0000 30 FE2 1s 0.4364 -0.0005 0.0016 0.0001 -0.0002 -0.0006 0.0218 0.0029 -0.0519 -0.0018 31 FE2 1s 0.7793 -0.0010 0.0025 0.0002 0.0000 -0.0002 0.0473 0.0063 -0.1135 -0.0038 32 FE2 1s 0.5039 -0.0002 0.0045 -0.0001 -0.0015 -0.0042 0.0336 0.0044 -0.0924 -0.0038 33 FE2 1s 0.0073 -0.0019 -0.0096 0.0003 0.0044 0.0121 -0.1078 -0.0139 0.2125 0.0114 34 FE2 1s 0.0023 0.0091 -0.0389 -0.0035 -0.0023 -0.0057 0.0071 -0.0116 0.0007 -0.0024 35 FE2 1s 0.0007 0.0005 -0.0039 -0.0005 0.0000 0.0007 -0.0016 -0.0008 0.0085 -0.0003 36 FE2 2px 0.0000 0.0000 0.0037 -0.1127 -0.0001 0.0001 0.0006 -0.0047 -0.0002 0.0069 37 FE2 2px 0.0001 0.0000 0.0243 -0.7490 -0.0010 0.0003 0.0043 -0.0334 -0.0014 0.0499 38 FE2 2px 0.0000 0.0000 0.0124 -0.3819 -0.0006 0.0002 0.0013 -0.0080 -0.0005 0.0116 39 FE2 2px -0.0001 0.0000 0.0006 0.0044 0.0002 -0.0003 -0.0056 0.0316 0.0032 -0.0655 40 FE2 2px 0.0002 0.0000 -0.0005 0.0018 0.0001 -0.0001 0.0007 -0.0004 -0.0008 0.0086 41 FE2 2pz -0.0003 0.0000 0.1124 0.0037 -0.0004 -0.0013 0.0051 0.0007 -0.0070 -0.0002 42 FE2 2pz -0.0017 0.0001 0.7474 0.0243 -0.0029 -0.0088 0.0357 0.0047 -0.0502 -0.0016 43 FE2 2pz -0.0018 0.0000 0.3842 0.0125 -0.0015 -0.0044 0.0108 0.0015 -0.0080 -0.0002 44 FE2 2pz -0.0012 -0.0029 -0.0167 -0.0003 0.0036 0.0101 -0.0420 -0.0063 0.0295 0.0041 45 FE2 2pz 0.0004 0.0021 -0.0111 -0.0011 -0.0006 -0.0016 -0.0001 -0.0024 -0.0278 -0.0028 46 FE2 3d0 0.0009 -0.0002 -0.0002 0.0001 0.0001 0.0002 -0.0016 -0.0003 0.0233 0.0017 47 FE2 3d0 0.0009 -0.0004 -0.0021 -0.0003 0.0016 0.0045 -0.0034 -0.0007 0.0201 0.0011 48 FE2 3d0 -0.0070 -0.0018 -0.0033 0.0037 0.0013 0.0033 0.0025 0.0021 -0.0193 0.0079 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0029 -0.0001 0.0000 -0.0027 0.0214 0.0031 -0.0919 50 FE2 3d1+ 0.0002 0.0000 -0.0002 0.0019 0.0004 -0.0002 -0.0021 0.0169 0.0022 -0.0535 51 FE2 3d1+ 0.0006 -0.0001 -0.0005 0.0030 -0.0002 0.0001 -0.0022 0.0022 0.0033 -0.0371 52 FE2 3d2+ 0.0000 0.0000 0.0000 0.0009 0.0002 0.0000 -0.0017 0.0141 0.0015 -0.0410 53 FE2 3d2+ 0.0001 0.0000 -0.0002 0.0005 0.0002 -0.0001 -0.0013 0.0104 0.0007 -0.0227 54 FE2 3d2+ 0.0000 0.0002 0.0002 0.0014 0.0006 -0.0003 -0.0005 0.0067 0.0035 -0.0278 55 FE2 4f0 0.0002 0.0000 0.0002 0.0000 0.0001 0.0001 0.0006 0.0001 -0.0003 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0006 0.0001 -0.0016 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0013 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0005 0.0000 59 H1 1s 0.0003 0.0002 -0.0001 0.0002 0.0000 0.0001 -0.0736 0.0845 -0.1277 0.1798 60 H1 1s -0.0002 -0.0008 0.0012 0.0011 -0.0005 0.0000 -0.0012 0.0095 -0.0497 0.0775 61 H23 1s 0.0003 0.0003 -0.0001 -0.0005 0.0001 0.0000 -0.1110 -0.1085 -0.2383 -0.1909 62 H23 1s 0.0005 -0.0016 0.0026 -0.0011 0.0000 -0.0008 -0.0021 -0.0093 -0.0891 -0.0814 63 O1 1s -0.0004 -0.0006 -0.0017 0.0023 -0.0039 -0.0016 0.2942 -0.3248 -0.0066 0.0534 64 O1 1s 0.0002 -0.0008 0.0042 -0.0049 0.0043 0.0007 -0.3444 0.3875 0.0142 -0.0879 65 O1 2px -0.0003 -0.0004 -0.0021 0.0026 -0.0035 -0.0015 -0.0153 0.0269 -0.2733 0.3873 66 O1 2px -0.0010 0.0007 -0.0029 0.0011 -0.0024 -0.0019 -0.0044 0.0052 -0.2215 0.3239 67 O1 2px 0.0000 0.0020 -0.0005 -0.0008 -0.0002 0.0007 -0.0228 0.0114 -0.0174 0.0584 68 O1 2pz -0.0004 0.0008 -0.0013 0.0026 0.0031 0.0006 0.0034 -0.0036 -0.0261 0.0367 69 O1 2pz 0.0000 -0.0001 -0.0018 0.0034 0.0030 0.0005 0.0022 -0.0044 -0.0158 0.0248 70 O1 2pz 0.0025 0.0022 -0.0034 0.0020 -0.0020 -0.0038 0.0012 0.0003 0.0251 0.0012 71 O1 3d0 0.0001 0.0001 -0.0003 -0.0004 0.0003 -0.0004 0.0033 -0.0038 0.0060 -0.0095 72 O1 3d1+ 0.0004 -0.0003 0.0009 -0.0011 -0.0015 -0.0006 -0.0008 0.0008 0.0021 -0.0023 73 O1 3d2+ 0.0002 0.0002 0.0007 -0.0004 0.0008 0.0006 -0.0118 0.0128 -0.0072 0.0113 74 O23 1s -0.0006 -0.0011 -0.0032 -0.0023 0.0012 -0.0063 0.4493 0.4213 -0.0068 -0.0534 75 O23 1s 0.0010 -0.0015 0.0076 0.0056 -0.0030 0.0047 -0.5251 -0.4998 0.0230 0.0882 76 O23 2px 0.0004 0.0004 0.0021 0.0006 0.0002 0.0025 0.0087 0.0208 0.2558 0.1110 77 O23 2px 0.0009 -0.0007 0.0030 -0.0016 0.0015 0.0017 0.0022 0.0045 0.2062 0.0988 78 O23 2px 0.0019 -0.0019 0.0006 -0.0035 -0.0010 -0.0004 0.0140 0.0136 0.0190 0.0016 79 O23 2py 0.0005 0.0007 0.0035 0.0030 -0.0014 0.0052 0.0176 0.0240 0.4399 0.4110 80 O23 2py 0.0019 -0.0010 0.0048 0.0016 -0.0015 0.0041 0.0051 0.0051 0.3565 0.3382 81 O23 2py -0.0006 -0.0037 0.0022 -0.0001 -0.0005 -0.0012 0.0337 0.0159 0.0212 0.0638 82 O23 2pz -0.0008 0.0014 -0.0025 -0.0026 -0.0016 0.0039 0.0053 0.0049 -0.0442 -0.0373 83 O23 2pz -0.0005 -0.0003 -0.0032 -0.0041 -0.0019 0.0033 0.0044 0.0062 -0.0275 -0.0255 84 O23 2pz 0.0072 0.0039 -0.0095 -0.0054 -0.0017 -0.0075 0.0013 -0.0105 0.0577 -0.0035 85 O23 3d2- 0.0004 0.0003 0.0011 -0.0001 0.0004 0.0013 -0.0158 -0.0142 -0.0112 -0.0112 86 O23 3d1- -0.0007 0.0005 -0.0014 -0.0014 -0.0008 0.0020 0.0012 0.0010 -0.0037 -0.0025 87 O23 3d0 0.0001 0.0002 -0.0007 0.0004 -0.0006 -0.0004 0.0051 0.0049 0.0110 0.0099 88 O23 3d1+ -0.0004 0.0003 -0.0009 0.0000 0.0003 0.0009 0.0004 0.0004 -0.0022 -0.0009 89 O23 3d2+ -0.0002 -0.0002 -0.0006 -0.0010 0.0007 -0.0010 0.0091 0.0090 0.0070 0.0038 90 N12 1s 0.0000 0.0015 0.0000 -0.0001 0.0006 -0.0018 -0.0016 -0.0005 0.0070 0.0015 91 N12 2px 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0014 0.0025 0.0008 -0.0153 -0.0036 92 N12 2px -0.0001 -0.0003 -0.0006 0.0004 -0.0018 0.0013 0.0039 -0.0068 -0.0114 0.0087 93 N12 2py 0.0000 0.0002 0.0001 0.0000 -0.0008 0.0025 0.0045 0.0004 -0.0267 -0.0060 94 N12 2py 0.0010 -0.0003 -0.0018 -0.0009 -0.0008 0.0010 0.0030 0.0020 -0.0145 -0.0114 95 N12 2pz 0.0000 0.0003 0.0001 0.0000 -0.0007 0.0018 0.0041 0.0004 -0.0224 -0.0043 96 N12 2pz -0.0001 -0.0011 0.0009 -0.0003 0.0001 0.0045 0.0020 0.0003 -0.0222 -0.0026 97 N3 1s 0.0000 0.0006 0.0000 0.0001 -0.0011 -0.0002 -0.0009 0.0000 0.0025 -0.0003 98 N3 2px 0.0000 0.0001 0.0001 0.0000 -0.0015 -0.0006 -0.0015 -0.0003 0.0065 -0.0008 99 N3 2px -0.0001 -0.0015 0.0009 -0.0002 0.0007 0.0014 -0.0004 -0.0005 -0.0017 -0.0007 100 N3 2pz 0.0000 0.0001 0.0000 0.0000 0.0016 0.0004 0.0028 0.0007 -0.0117 0.0015 101 N3 2pz 0.0001 -0.0016 0.0002 0.0003 0.0037 0.0016 0.0027 0.0016 -0.0122 -0.0008 102 N45 1s 0.0015 0.0000 -0.0019 -0.0012 0.0001 0.0002 -0.0022 -0.0008 0.0219 0.0091 103 N45 2px 0.0001 -0.0001 0.0011 0.0006 0.0000 0.0000 0.0034 0.0015 -0.0514 -0.0224 104 N45 2px -0.0023 -0.0002 0.0025 0.0020 -0.0005 0.0006 0.0042 -0.0065 -0.0416 -0.0205 105 N45 2py 0.0001 -0.0001 0.0020 0.0013 0.0000 0.0000 0.0060 0.0013 -0.0888 -0.0378 106 N45 2py -0.0035 -0.0002 0.0037 0.0026 0.0006 0.0005 0.0055 0.0049 -0.0664 -0.0351 107 N45 2pz 0.0000 0.0001 -0.0016 -0.0011 0.0000 0.0000 -0.0055 -0.0012 0.0728 0.0304 108 N45 2pz -0.0012 0.0004 -0.0027 0.0004 -0.0001 -0.0004 0.0059 -0.0003 0.0659 0.0394 109 N6 1s 0.0007 0.0000 -0.0010 0.0011 0.0000 0.0001 -0.0012 0.0003 0.0117 -0.0077 110 N6 2px -0.0001 0.0000 -0.0013 0.0014 0.0000 0.0000 -0.0036 0.0005 0.0551 -0.0370 111 N6 2px 0.0016 0.0001 -0.0018 0.0014 -0.0001 -0.0004 -0.0031 -0.0016 0.0440 -0.0395 112 N6 2pz 0.0000 0.0000 -0.0009 0.0010 0.0000 0.0000 -0.0028 0.0001 0.0390 -0.0253 113 N6 2pz -0.0002 0.0001 -0.0015 0.0022 -0.0001 -0.0001 0.0010 0.0007 0.0367 -0.0282 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8919 -0.8265 -0.8104 -0.7885 -0.7688 -0.7483 -0.7205 0.0000 0.0000 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 2.0000 1.0000 1 FE1 1s 0.0325 -0.0034 -0.0438 -0.0041 -0.0012 0.0047 0.0058 -0.0008 0.0056 -0.0020 2 FE1 1s 0.0709 -0.0064 -0.0831 -0.0079 -0.0024 0.0075 0.0097 -0.0018 0.0103 -0.0038 3 FE1 1s 0.0501 -0.0100 -0.1164 -0.0103 -0.0030 0.0144 0.0190 -0.0015 0.0211 -0.0077 4 FE1 1s 0.0047 0.0256 0.0738 0.0059 0.0317 0.1909 0.0358 0.0071 -0.1073 0.0217 5 FE1 1s -0.0737 -0.1656 -0.0909 0.0260 -0.0919 -0.5184 -0.0783 -0.0016 0.1158 0.0460 6 FE1 1s 0.0648 -0.0110 0.0022 -0.0037 -0.0039 0.0355 0.0609 -0.0002 -0.0042 0.0067 7 FE1 2px 0.0003 0.0018 -0.0017 0.0092 0.0029 0.0021 -0.0048 0.0007 -0.0004 0.0003 8 FE1 2px 0.0019 0.0131 -0.0120 0.0650 0.0204 0.0149 -0.0342 0.0050 -0.0027 0.0021 9 FE1 2px 0.0021 0.0102 -0.0103 0.0287 0.0153 0.0184 -0.0390 0.0023 -0.0012 -0.0001 10 FE1 2px -0.0057 -0.0383 0.0143 -0.0865 0.0317 -0.0048 0.0090 -0.0098 0.0041 0.0124 11 FE1 2px -0.0092 0.0408 0.0421 -0.0439 -0.0995 -0.0865 0.1763 -0.0051 0.0102 -0.0035 12 FE1 2pz -0.0027 0.0000 -0.0044 -0.0004 0.0014 0.0080 0.0035 -0.0001 0.0002 -0.0001 13 FE1 2pz -0.0190 0.0000 -0.0309 -0.0027 0.0098 0.0566 0.0249 -0.0004 0.0009 -0.0007 14 FE1 2pz 0.0038 -0.0019 -0.0408 -0.0043 0.0097 0.0623 0.0305 0.0001 -0.0020 0.0015 15 FE1 2pz -0.1304 0.0033 0.0708 0.0103 -0.0437 -0.3004 -0.1278 -0.0013 0.0596 -0.0331 16 FE1 2pz -0.0891 0.0484 0.1257 0.0150 0.0183 -0.0555 -0.1288 0.0017 -0.0133 -0.0215 17 FE1 3d0 0.0140 0.0066 -0.0366 0.0104 -0.0193 -0.0623 -0.0001 -0.0033 -0.8200 0.0657 18 FE1 3d0 0.0153 0.0012 -0.0103 0.0046 -0.0079 -0.0161 0.0083 -0.0010 -0.3313 0.0313 19 FE1 3d0 0.1527 0.0366 0.0583 0.0059 0.0625 0.2176 -0.0004 0.0013 -0.0930 0.0050 20 FE1 3d1+ -0.0015 0.0056 0.0042 0.0330 -0.0178 -0.0154 0.0414 -0.2676 0.0540 0.1451 21 FE1 3d1+ -0.0011 0.0034 0.0075 0.0188 -0.0226 -0.0237 0.0553 -0.0875 0.0246 0.0480 22 FE1 3d1+ 0.0040 0.0554 0.0014 -0.0099 -0.1565 -0.0768 0.2129 -0.0086 0.0077 -0.0134 23 FE1 3d2+ 0.0006 0.0075 -0.0023 -0.0323 0.0496 -0.0011 -0.0209 -0.6137 -0.0138 0.2892 24 FE1 3d2+ -0.0002 0.0042 -0.0034 -0.0152 0.0472 0.0056 -0.0317 -0.1869 -0.0080 0.0904 25 FE1 3d2+ 0.0137 0.0877 -0.0316 -0.0302 -0.0313 0.0331 -0.0288 0.0031 0.0054 -0.0216 26 FE1 4f0 -0.0006 0.0000 0.0007 -0.0001 -0.0001 0.0009 0.0013 0.0001 0.0007 0.0004 27 FE1 4f1+ 0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0003 0.0001 -0.0001 28 FE1 4f2+ -0.0001 -0.0003 0.0003 0.0013 -0.0014 0.0004 -0.0013 -0.0003 0.0000 0.0001 29 FE1 4f3+ -0.0006 0.0001 0.0004 0.0000 0.0002 0.0014 0.0007 -0.0001 -0.0001 0.0002 30 FE2 1s -0.0519 0.0024 0.0017 0.0006 0.0021 0.0122 0.0058 0.0002 -0.0010 0.0014 31 FE2 1s -0.1091 0.0047 0.0110 0.0020 0.0050 0.0256 0.0115 0.0005 -0.0010 0.0028 32 FE2 1s -0.1117 0.0077 -0.0213 -0.0018 0.0030 0.0315 0.0170 0.0005 -0.0092 0.0048 33 FE2 1s 0.1122 -0.0427 -0.1226 -0.0085 -0.0499 -0.2399 -0.0787 -0.0040 0.0503 -0.0346 34 FE2 1s 0.0422 0.1774 0.1514 -0.0191 0.1072 0.5197 0.0600 0.0004 -0.1067 -0.0440 35 FE2 1s -0.0390 0.0103 0.0295 0.0045 -0.0034 -0.0486 -0.0582 0.0001 0.0067 -0.0060 36 FE2 2px 0.0003 0.0093 0.0001 -0.0085 0.0003 -0.0001 -0.0005 0.0005 -0.0001 0.0009 37 FE2 2px 0.0020 0.0669 0.0010 -0.0613 0.0022 -0.0004 -0.0038 0.0040 -0.0005 0.0063 38 FE2 2px 0.0013 0.0472 -0.0011 -0.0182 -0.0086 0.0052 -0.0080 0.0015 -0.0002 -0.0050 39 FE2 2px -0.0025 -0.0806 -0.0044 0.1184 -0.0557 -0.0212 0.0502 -0.0127 0.0022 -0.0067 40 FE2 2px -0.0060 -0.2363 0.0088 0.0370 0.1140 -0.0098 -0.0109 -0.0053 -0.0061 0.0260 41 FE2 2pz 0.0079 0.0003 0.0084 0.0006 0.0012 0.0042 0.0014 0.0000 0.0020 -0.0003 42 FE2 2pz 0.0565 0.0022 0.0604 0.0042 0.0086 0.0302 0.0103 0.0000 0.0143 -0.0023 43 FE2 2pz 0.0536 0.0004 0.0392 0.0026 0.0064 0.0268 0.0112 0.0002 -0.0001 0.0043 44 FE2 2pz -0.2803 0.0047 -0.1658 -0.0109 -0.0480 -0.2464 -0.0895 -0.0015 0.0319 -0.0390 45 FE2 2pz -0.1566 0.0294 -0.0443 -0.0088 -0.0089 0.0046 -0.0381 -0.0009 -0.0036 -0.0120 46 FE2 3d0 -0.0222 0.0041 0.0270 0.0041 0.0096 0.0462 0.0235 -0.0390 -0.0651 -0.5951 47 FE2 3d0 -0.0135 0.0046 0.0222 0.0026 0.0021 0.0121 0.0025 -0.0097 -0.0261 -0.1448 48 FE2 3d0 -0.1568 -0.0317 0.0291 0.0144 0.0024 -0.1724 -0.0157 0.0039 -0.0013 0.0121 49 FE2 3d1+ 0.0029 0.0715 -0.0054 0.0493 -0.0585 0.0139 -0.0102 0.2142 0.0020 0.5776 50 FE2 3d1+ 0.0036 0.0833 -0.0032 0.0218 -0.0548 0.0121 -0.0094 0.0508 0.0010 0.1246 51 FE2 3d1+ 0.0019 0.1957 -0.0174 -0.0107 -0.1556 -0.0171 0.0563 -0.0073 0.0081 -0.0529 52 FE2 3d2+ 0.0020 0.0701 -0.0085 0.0761 0.0164 -0.0162 0.0319 -0.5418 0.0023 -0.1546 53 FE2 3d2+ 0.0008 0.0710 -0.0071 0.0409 0.0013 -0.0123 0.0238 -0.1211 0.0021 -0.0419 54 FE2 3d2+ 0.0159 0.0508 0.0061 0.0607 0.0440 0.0463 -0.0917 0.0200 -0.0058 -0.0098 55 FE2 4f0 -0.0002 0.0010 0.0014 0.0001 0.0000 0.0015 0.0005 0.0000 -0.0015 0.0006 56 FE2 4f1+ 0.0002 -0.0012 0.0003 -0.0007 0.0006 0.0000 0.0000 0.0000 -0.0001 -0.0006 57 FE2 4f2+ 0.0005 -0.0005 0.0002 0.0017 0.0018 -0.0006 0.0011 0.0008 0.0000 0.0001 58 FE2 4f3+ 0.0001 -0.0001 -0.0014 -0.0001 -0.0003 -0.0013 -0.0006 0.0000 0.0004 -0.0002 59 H1 1s 0.0307 0.0122 0.0111 0.0129 -0.0385 0.0077 -0.0203 0.0010 -0.0198 0.0063 60 H1 1s 0.0215 -0.0730 0.0523 0.0037 -0.0219 -0.0357 0.0550 -0.0057 -0.0103 0.0173 61 H23 1s 0.0576 -0.0102 0.0299 -0.0080 0.0340 -0.0308 0.0135 -0.0021 -0.0369 -0.0233 62 H23 1s 0.0547 0.0735 0.0635 0.0088 0.0239 -0.0062 -0.0810 0.0059 -0.0188 -0.0188 63 O1 1s 0.0179 -0.0145 0.0169 0.0151 -0.0288 -0.0106 -0.0027 -0.0099 -0.0079 0.0183 64 O1 1s -0.0290 -0.0334 -0.0082 -0.0296 0.0679 -0.0248 0.0745 0.0229 0.0346 -0.0209 65 O1 2px 0.0703 0.0164 0.0318 0.0313 -0.0822 0.0078 -0.0349 -0.0052 -0.0253 0.0200 66 O1 2px 0.0494 0.0489 0.0039 0.0265 -0.0677 0.0263 -0.0524 -0.0056 -0.0382 0.0187 67 O1 2px 0.0011 0.1042 -0.0454 0.0073 -0.0022 0.0469 -0.0896 0.0040 -0.0262 -0.0034 68 O1 2pz -0.1402 -0.0003 0.2013 -0.4341 0.1417 0.2074 0.0413 -0.0040 -0.0471 0.0423 69 O1 2pz -0.1129 0.0190 0.1661 -0.3611 0.0907 0.1576 0.0458 -0.0027 -0.0372 0.0352 70 O1 2pz 0.1621 -0.0930 0.0527 -0.0185 0.1979 0.3420 -0.0336 0.0047 -0.0648 0.0248 71 O1 3d0 -0.0004 -0.0012 -0.0012 0.0023 0.0019 -0.0026 0.0015 -0.0010 0.0029 -0.0004 72 O1 3d1+ 0.0022 -0.0035 -0.0019 0.0008 0.0032 0.0014 -0.0014 0.0001 -0.0006 0.0012 73 O1 3d2+ 0.0012 0.0002 0.0000 0.0009 -0.0015 0.0001 -0.0004 0.0001 -0.0026 0.0007 74 O23 1s 0.0377 0.0136 0.0304 -0.0107 0.0240 -0.0294 -0.0264 0.0093 -0.0116 -0.0261 75 O23 1s -0.0457 0.0351 -0.0367 0.0257 -0.0531 0.0768 -0.0439 -0.0224 0.0559 0.0383 76 O23 2px -0.0716 -0.2155 -0.0040 -0.0809 -0.5940 0.2582 -0.2705 -0.1180 0.0152 0.0030 77 O23 2px -0.0472 -0.1438 0.0097 -0.0648 -0.4963 0.2209 -0.2481 -0.1150 0.0251 0.0062 78 O23 2px 0.0279 0.2004 -0.0243 0.0086 -0.0924 0.1335 -0.2636 0.0008 0.0182 -0.0268 79 O23 2py -0.1160 0.1410 -0.0836 0.0701 0.2570 -0.0712 0.1466 0.0644 0.0459 0.0593 80 O23 2py -0.0823 0.1386 -0.0417 0.0620 0.2066 -0.0744 0.0945 0.0618 0.0619 0.0615 81 O23 2py -0.0076 0.0007 0.0308 0.0006 0.0222 -0.0503 0.0651 0.0018 0.0397 0.0188 82 O23 2pz -0.2683 0.0567 0.3083 0.4725 -0.0091 0.4217 0.2206 0.0085 -0.0728 0.0450 83 O23 2pz -0.2206 0.0232 0.2482 0.3938 0.0125 0.3424 0.1524 0.0053 -0.0649 0.0412 84 O23 2pz 0.3426 0.2326 0.0752 -0.0145 -0.0464 0.5778 0.3375 -0.0072 -0.0952 -0.0253 85 O23 3d2- 0.0020 0.0000 0.0000 -0.0005 0.0023 -0.0016 0.0023 0.0011 -0.0043 -0.0018 86 O23 3d1- -0.0039 -0.0038 0.0031 0.0010 0.0014 0.0000 -0.0044 -0.0009 0.0007 0.0006 87 O23 3d0 -0.0004 0.0008 -0.0026 -0.0030 -0.0022 -0.0014 -0.0035 0.0010 0.0052 0.0005 88 O23 3d1+ -0.0026 0.0006 0.0015 0.0010 0.0036 -0.0017 0.0021 0.0015 0.0005 -0.0005 89 O23 3d2+ -0.0011 -0.0003 -0.0001 0.0003 0.0008 -0.0001 0.0008 0.0021 0.0025 0.0003 90 N12 1s -0.0218 0.0001 0.0826 -0.0019 -0.0402 -0.0960 0.0225 -0.0005 0.0055 -0.0015 91 N12 2px 0.0537 0.0026 -0.1948 0.0008 0.1002 0.2328 -0.0565 -0.0037 -0.0081 0.0058 92 N12 2px 0.0670 -0.0051 -0.1854 0.0416 0.1710 0.2897 -0.1708 0.0120 -0.0302 0.0040 93 N12 2py 0.0935 0.0048 -0.3399 0.0128 0.1728 0.4082 -0.1053 0.0098 -0.0154 0.0018 94 N12 2py 0.1153 0.0356 -0.2992 0.0020 0.1650 0.4132 -0.1049 0.0053 -0.0395 -0.0031 95 N12 2pz 0.0781 0.0053 -0.2773 0.0110 0.1426 0.3255 -0.0874 0.0020 -0.0317 0.0057 96 N12 2pz 0.0734 -0.0150 -0.3398 0.0011 0.1659 0.4056 -0.0658 0.0088 -0.0067 0.0092 97 N3 1s -0.0088 0.0064 0.0267 0.0144 0.0311 -0.0066 -0.0886 0.0006 -0.0005 -0.0020 98 N3 2px -0.0248 0.0186 0.0720 0.0390 0.0818 -0.0205 -0.2386 0.0047 -0.0113 -0.0062 99 N3 2px -0.0299 0.0187 0.0214 0.0410 0.0967 0.0036 -0.2586 0.0073 0.0052 -0.0071 100 N3 2pz 0.0466 -0.0375 -0.1324 -0.0781 -0.1681 0.0298 0.4739 -0.0067 0.0032 0.0120 101 N3 2pz 0.0479 -0.0296 -0.1719 -0.0910 -0.2112 0.0422 0.5890 -0.0151 0.0166 0.0139 102 N45 1s 0.0814 -0.0711 0.0571 0.0104 0.0345 0.0205 0.0157 -0.0003 -0.0044 0.0098 103 N45 2px -0.2013 0.1766 -0.1396 -0.0191 -0.0834 -0.0545 -0.0387 -0.0005 0.0102 -0.0282 104 N45 2px -0.1788 0.3011 -0.1210 -0.0674 -0.1492 -0.0635 -0.0260 0.0046 0.0109 -0.0448 105 N45 2py -0.3473 0.3175 -0.2406 -0.0505 -0.1499 -0.0913 -0.0726 0.0061 0.0176 -0.0439 106 N45 2py -0.2889 0.2721 -0.1794 -0.0129 -0.1092 -0.0942 -0.0801 0.0088 0.0109 -0.0450 107 N45 2pz 0.2807 -0.2634 0.1898 0.0390 0.1179 0.0698 0.0548 -0.0028 -0.0117 0.0423 108 N45 2pz 0.3124 -0.2856 0.2762 0.0491 0.1871 0.1229 0.0896 -0.0023 -0.0381 0.0564 109 N6 1s 0.0442 0.0736 0.0241 -0.0048 -0.0230 0.0190 -0.0009 0.0006 -0.0009 -0.0062 110 N6 2px 0.2179 0.3711 0.1167 -0.0267 -0.1125 0.0979 -0.0067 0.0061 -0.0040 -0.0365 111 N6 2px 0.1953 0.4273 0.0879 -0.0324 -0.1284 0.1141 -0.0162 0.0100 -0.0018 -0.0547 112 N6 2pz 0.1519 0.2666 0.0781 -0.0211 -0.0778 0.0646 -0.0057 0.0040 -0.0012 -0.0253 113 N6 2pz 0.1660 0.2942 0.1102 -0.0191 -0.0994 0.0853 0.0204 0.0065 -0.0102 -0.0382 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0000 0.0000 0.0000 -0.1980 -0.1745 -0.1607 -0.1427 -0.1326 -0.1047 -0.0900 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0014 -0.0027 0.0015 0.0066 0.0175 0.0006 -0.0003 0.0002 -0.0003 0.0245 2 FE1 1s -0.0037 -0.0050 0.0034 0.0177 0.0375 0.0003 0.0025 0.0002 -0.0025 0.0544 3 FE1 1s -0.0004 -0.0106 0.0024 0.0007 0.0405 0.0055 -0.0125 0.0014 0.0070 0.0524 4 FE1 1s -0.0082 0.0413 -0.0104 -0.0264 -0.3575 -0.0553 0.1117 -0.0665 -0.1342 -0.6293 5 FE1 1s 0.0449 -0.0198 0.0078 -1.7392 2.0130 0.4114 0.5434 0.2814 3.3356 0.2061 6 FE1 1s 0.0066 0.0013 -0.0058 -0.0878 -0.6403 -0.0083 -0.7250 -0.0768 3.5545 1.9445 7 FE1 2px 0.0010 -0.0005 -0.0012 0.0001 0.0000 -0.0018 -0.0002 -0.0021 -0.0005 -0.0006 8 FE1 2px 0.0072 -0.0036 -0.0085 0.0007 -0.0003 -0.0130 -0.0012 -0.0150 -0.0033 -0.0042 9 FE1 2px -0.0049 0.0009 0.0025 0.0010 -0.0039 0.0105 -0.0021 -0.0004 -0.0037 -0.0069 10 FE1 2px 0.0009 -0.0029 0.0451 -0.0062 0.0336 -0.2736 0.0014 -0.0566 0.0128 0.0673 11 FE1 2px 0.0234 -0.0096 -0.0348 -0.0422 -0.0019 -0.1214 -0.3019 2.2032 -0.0036 0.0744 12 FE1 2pz -0.0004 -0.0002 0.0003 -0.0012 0.0008 0.0003 0.0034 0.0003 0.0026 -0.0006 13 FE1 2pz -0.0029 -0.0010 0.0025 -0.0084 0.0056 0.0019 0.0244 0.0023 0.0190 -0.0040 14 FE1 2pz -0.0004 0.0014 0.0003 -0.0114 -0.0171 -0.0017 -0.0102 -0.0021 -0.0007 -0.0270 15 FE1 2pz 0.0131 -0.0403 0.0027 0.0487 0.2039 0.0332 0.1830 0.0639 0.1233 0.3338 16 FE1 2pz -0.0147 -0.0035 0.0084 0.5999 -0.8707 -0.1966 -1.2820 -0.2341 -2.5190 -1.1851 17 FE1 3d0 -0.0474 0.0709 0.0173 0.0012 0.0202 0.0041 0.0233 0.0034 0.0192 0.0277 18 FE1 3d0 -0.0141 0.0327 0.0014 0.0151 0.0024 0.0045 0.0121 0.0015 -0.0071 0.0181 19 FE1 3d0 -0.0249 0.0244 0.0091 0.0944 -0.1461 -0.0682 0.0236 -0.0275 -0.0031 -0.1169 20 FE1 3d1+ -0.7133 -0.0279 0.4165 -0.0004 -0.0030 0.0086 -0.0074 -0.0205 -0.0066 -0.0056 21 FE1 3d1+ -0.2274 -0.0123 0.1273 -0.0004 -0.0018 0.0162 -0.0062 0.0026 -0.0038 -0.0028 22 FE1 3d1+ 0.0501 -0.0103 -0.1039 0.0079 -0.0243 0.0400 0.1048 -0.3765 0.0236 -0.0876 23 FE1 3d2+ 0.0601 -0.3336 -0.4530 -0.0005 0.0025 -0.0151 0.0061 -0.0012 0.0049 0.0013 24 FE1 3d2+ 0.0151 -0.1018 -0.1299 -0.0012 0.0057 -0.0058 0.0000 -0.0104 0.0022 0.0115 25 FE1 3d2+ -0.0495 0.0183 -0.0010 0.0038 -0.0481 -0.0732 0.0162 0.2094 0.0012 -0.1520 26 FE1 4f0 0.0001 0.0004 -0.0002 0.0003 0.0003 -0.0001 0.0000 -0.0001 -0.0004 0.0006 27 FE1 4f1+ -0.0002 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 28 FE1 4f2+ 0.0004 -0.0001 -0.0003 0.0000 -0.0001 -0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0000 0.0002 -0.0001 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0003 0.0000 30 FE2 1s -0.0003 0.0017 -0.0007 0.0177 0.0129 -0.0004 -0.0123 0.0008 -0.0144 0.0331 31 FE2 1s -0.0004 0.0031 -0.0013 0.0438 0.0290 -0.0004 -0.0232 0.0023 -0.0326 0.0782 32 FE2 1s -0.0014 0.0071 -0.0028 0.0251 0.0286 -0.0035 -0.0450 0.0004 -0.0340 0.0636 33 FE2 1s 0.0135 -0.0515 0.0132 -0.2822 -0.1617 -0.0074 0.1600 -0.0205 0.2881 -0.5114 34 FE2 1s -0.0490 0.0221 -0.0025 1.4758 -1.6648 -0.4410 -1.4011 -0.3193 -2.7669 -2.5357 35 FE2 1s -0.0046 -0.0006 0.0022 -0.5176 -0.1447 -0.0140 1.0723 0.0816 -3.9484 -0.2929 36 FE2 2px 0.0014 -0.0005 0.0016 -0.0001 0.0004 -0.0036 -0.0001 0.0000 0.0003 0.0000 37 FE2 2px 0.0100 -0.0033 0.0121 -0.0009 0.0031 -0.0262 -0.0010 0.0003 0.0025 0.0001 38 FE2 2px -0.0051 0.0029 -0.0051 -0.0018 0.0013 0.0046 -0.0048 0.0115 0.0008 -0.0005 39 FE2 2px 0.0041 0.0000 -0.0508 0.0362 -0.0236 -0.1428 0.0956 -0.2243 -0.0170 0.0324 40 FE2 2px 0.0319 -0.0127 0.0509 -0.0510 0.0267 1.7129 -0.0183 -1.3717 -0.0076 -0.0284 41 FE2 2pz 0.0001 -0.0004 0.0000 -0.0019 0.0022 0.0001 -0.0012 -0.0003 0.0007 0.0007 42 FE2 2pz 0.0005 -0.0027 0.0003 -0.0143 0.0158 0.0011 -0.0087 -0.0023 0.0049 0.0052 43 FE2 2pz -0.0001 0.0044 -0.0013 0.0322 -0.0013 0.0024 0.0136 0.0004 -0.0185 0.0301 44 FE2 2pz 0.0070 -0.0430 0.0064 -0.3586 0.0991 -0.0370 -0.2777 0.0047 0.1639 -0.2745 45 FE2 2pz -0.0081 0.0014 -0.0012 1.3005 -1.3206 -0.0297 0.7975 0.0186 -1.9404 -0.6020 46 FE2 3d0 0.0082 -0.6584 0.1605 0.0187 -0.0143 0.0007 0.0157 0.0006 -0.0200 -0.0016 47 FE2 3d0 0.0008 -0.1592 0.0383 -0.0005 0.0035 -0.0011 0.0128 -0.0030 0.0000 -0.0047 48 FE2 3d0 0.0262 -0.0125 0.0099 -0.1508 0.1204 0.0728 0.0495 0.1144 0.2382 0.0949 49 FE2 3d1+ 0.2982 -0.4270 0.4250 0.0014 -0.0021 0.0180 0.0021 -0.0211 -0.0031 -0.0019 50 FE2 3d1+ 0.0578 -0.0951 0.0824 0.0001 0.0010 -0.0140 0.0005 -0.0040 0.0005 0.0036 51 FE2 3d1+ -0.0288 0.0214 -0.1005 -0.0184 0.0150 0.2467 0.0386 -0.2452 0.0336 0.0174 52 FE2 3d2+ 0.4433 0.2944 0.4770 0.0009 0.0000 -0.0096 0.0015 -0.0061 0.0002 -0.0046 53 FE2 3d2+ 0.0953 0.0687 0.0947 -0.0030 0.0047 -0.0109 -0.0001 0.0072 0.0043 0.0058 54 FE2 3d2+ -0.0559 0.0092 -0.0131 0.0250 -0.0419 0.1463 0.0006 -0.1754 -0.0430 -0.0921 55 FE2 4f0 -0.0002 0.0008 -0.0003 -0.0002 -0.0006 0.0001 0.0007 -0.0001 -0.0002 -0.0009 56 FE2 4f1+ -0.0001 0.0005 -0.0001 0.0000 0.0000 0.0003 -0.0001 -0.0001 -0.0001 0.0003 57 FE2 4f2+ -0.0008 -0.0002 -0.0007 -0.0001 0.0000 -0.0004 0.0001 0.0006 0.0000 -0.0001 58 FE2 4f3+ 0.0000 -0.0002 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 0.0000 0.0005 59 H1 1s 0.0289 -0.0154 0.0044 -0.0076 -0.0179 0.0042 0.0195 0.0082 0.0171 -0.0350 60 H1 1s 0.0507 -0.0171 0.0033 0.0372 0.0600 0.0626 -0.0438 0.0040 -0.0676 0.1535 61 H23 1s -0.0307 -0.0030 0.0007 -0.0166 -0.0319 -0.0034 0.0364 -0.0048 0.0313 -0.0754 62 H23 1s -0.0506 0.0141 -0.0016 0.1007 0.0680 -0.0368 -0.0121 -0.0043 -0.1292 0.3168 63 O1 1s 0.0528 -0.0197 0.0020 -0.0238 -0.0409 0.0342 0.0309 0.0237 0.0225 -0.0517 64 O1 1s -0.0804 0.0288 0.0075 0.0821 0.1321 -0.1822 -0.0841 -0.1050 -0.0821 0.2111 65 O1 2px 0.0675 -0.0353 0.0142 0.0181 0.0237 -0.0506 -0.0070 -0.0395 -0.0144 0.0110 66 O1 2px 0.0760 -0.0391 0.0085 -0.0111 0.0251 -0.1038 -0.0343 -0.0736 -0.0073 -0.0122 67 O1 2px 0.0013 0.0003 -0.0058 -0.1466 -0.1978 -0.3728 0.1494 -0.0748 0.2294 -0.5131 68 O1 2pz 0.0155 0.0446 0.1009 -0.0194 0.0057 0.0395 0.0294 -0.0481 0.0033 -0.0209 69 O1 2pz 0.0075 0.0428 0.0964 -0.0247 -0.0002 0.0523 0.0575 -0.0624 0.0128 -0.0432 70 O1 2pz -0.0272 0.0193 0.0724 0.1858 -0.1549 0.1449 -0.1750 -0.5335 -0.2721 -0.0294 71 O1 3d0 -0.0019 0.0002 -0.0009 -0.0008 -0.0004 0.0037 -0.0019 0.0018 -0.0006 -0.0001 72 O1 3d1+ -0.0009 0.0004 0.0035 0.0011 -0.0012 -0.0006 -0.0007 0.0014 -0.0008 0.0000 73 O1 3d2+ 0.0026 -0.0013 0.0004 0.0013 0.0020 -0.0032 -0.0010 -0.0021 -0.0005 0.0008 74 O23 1s -0.0532 0.0117 0.0017 -0.0450 -0.0763 -0.0318 0.0641 -0.0169 0.0405 -0.1145 75 O23 1s 0.0828 -0.0125 -0.0146 0.1551 0.2294 0.1718 -0.2245 0.0854 -0.1779 0.4167 76 O23 2px 0.0253 0.0271 0.0095 -0.0141 -0.0063 -0.0880 0.0126 -0.0570 0.0104 0.0090 77 O23 2px 0.0230 0.0262 0.0010 0.0137 0.0012 -0.0490 0.0326 -0.0402 0.0005 0.0564 78 O23 2px -0.0811 0.0321 -0.0197 0.2566 0.0155 -0.6053 0.1940 -0.2495 -0.2119 0.2884 79 O23 2py 0.0659 -0.0154 -0.0013 -0.0259 -0.0425 -0.0103 0.0339 -0.0057 0.0229 -0.0577 80 O23 2py 0.0773 -0.0132 -0.0103 0.0307 -0.0393 -0.0736 0.1139 -0.0447 0.0131 -0.0108 81 O23 2py 0.0520 -0.0108 -0.0100 0.2864 0.3554 -0.0002 -0.0705 0.0496 -0.3067 1.3393 82 O23 2pz -0.0226 0.0479 -0.1229 -0.0397 0.0141 -0.0317 0.0576 0.0492 0.0190 -0.0398 83 O23 2pz -0.0163 0.0375 -0.1157 -0.0552 0.0104 -0.0313 0.0906 0.0618 0.0341 -0.0762 84 O23 2pz -0.0277 0.0389 -0.0849 0.2904 -0.2514 -0.4960 -0.4290 0.3358 -0.3989 -0.0792 85 O23 3d2- -0.0020 0.0002 -0.0002 0.0019 0.0028 0.0039 -0.0027 0.0022 -0.0007 0.0018 86 O23 3d1- -0.0012 -0.0010 0.0030 -0.0018 0.0019 0.0003 -0.0003 0.0004 0.0003 -0.0002 87 O23 3d0 0.0023 -0.0002 0.0008 -0.0013 -0.0003 -0.0040 -0.0028 -0.0023 -0.0010 -0.0009 88 O23 3d1+ 0.0004 0.0004 0.0021 -0.0012 0.0011 -0.0010 0.0004 0.0029 0.0008 0.0000 89 O23 3d2+ 0.0019 0.0004 -0.0001 -0.0012 -0.0017 0.0006 0.0014 0.0005 0.0006 0.0001 90 N12 1s 0.0067 -0.0044 -0.0074 0.0089 0.0311 -0.0045 0.0247 -0.0050 0.0130 0.0356 91 N12 2px -0.0257 0.0093 0.0228 -0.0106 -0.0189 0.0228 0.0050 0.0644 0.0071 -0.0279 92 N12 2px -0.0483 0.0214 0.0675 0.0034 0.0116 0.0021 0.0525 -0.0061 0.0428 0.0144 93 N12 2py -0.0349 0.0229 0.0396 -0.0173 -0.0302 0.0004 0.0254 -0.0404 0.0123 -0.0726 94 N12 2py -0.0707 0.0309 0.0532 0.0093 -0.0181 -0.0297 0.1480 -0.1410 0.0853 -0.1554 95 N12 2pz -0.0326 0.0168 0.0311 -0.0053 -0.0457 -0.0070 -0.0737 -0.0234 -0.0788 -0.0917 96 N12 2pz -0.0514 0.0248 0.0603 -0.0134 -0.0132 -0.0036 -0.0337 -0.0760 -0.0782 -0.0834 97 N3 1s -0.0075 0.0018 0.0093 0.0045 0.0132 0.0079 0.0065 0.0096 0.0036 0.0160 98 N3 2px -0.0164 0.0064 0.0230 0.0072 -0.0032 0.0079 -0.0378 0.0011 -0.0327 -0.0145 99 N3 2px -0.0468 0.0137 0.0510 -0.0068 -0.0363 -0.0160 -0.0861 -0.1461 -0.0918 -0.0636 100 N3 2pz 0.0507 -0.0127 -0.0592 -0.0108 -0.0201 -0.0137 0.0037 0.0072 -0.0091 -0.0539 101 N3 2pz 0.0855 -0.0225 -0.1057 -0.0243 -0.0022 -0.0086 0.0496 0.0719 0.0259 -0.0687 102 N45 1s 0.0083 -0.0008 0.0107 0.0455 0.0001 -0.0140 0.0082 0.0052 -0.0237 0.0404 103 N45 2px -0.0231 0.0064 -0.0322 -0.0171 -0.0259 0.1008 0.0211 -0.0364 0.0079 -0.0299 104 N45 2px -0.0364 0.0109 -0.0702 0.0316 -0.0548 0.1091 0.1176 -0.0362 -0.0046 0.0234 105 N45 2py -0.0440 0.0063 -0.0544 -0.0286 -0.0381 -0.0455 0.0400 0.0447 0.0341 -0.0992 106 N45 2py -0.0523 0.0092 -0.0563 0.0700 -0.1076 -0.1295 0.1788 0.1456 0.0145 -0.1715 107 N45 2pz 0.0351 -0.0032 0.0434 0.0956 -0.0415 0.0057 0.0749 0.0168 -0.1104 0.0621 108 N45 2pz 0.0555 -0.0137 0.0763 0.0388 0.0591 0.0402 -0.0419 0.0688 -0.1694 0.2360 109 N6 1s -0.0088 0.0051 -0.0122 0.0230 -0.0016 0.0152 0.0040 -0.0002 -0.0136 0.0194 110 N6 2px -0.0513 0.0262 -0.0681 0.0176 0.0202 0.0061 -0.0237 0.0173 -0.0197 0.0481 111 N6 2px -0.0778 0.0373 -0.0978 -0.0177 0.0434 -0.1128 -0.1002 0.0567 -0.0309 0.0569 112 N6 2pz -0.0360 0.0221 -0.0481 0.0490 -0.0230 -0.0001 0.0440 0.0008 -0.0548 0.0399 113 N6 2pz -0.0458 0.0247 -0.0730 0.0281 0.0091 -0.0402 0.0313 0.0150 -0.0757 0.1150 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0769 -0.0556 -0.0404 -0.0291 -0.0252 -0.0205 -0.0052 0.0068 0.0115 0.0343 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0024 -0.0017 -0.0019 -0.0031 -0.0051 -0.0081 0.0028 -0.0173 -0.0167 -0.0017 2 FE1 1s 0.0051 -0.0034 -0.0008 -0.0043 -0.0115 -0.0173 0.0017 -0.0404 -0.0163 0.0049 3 FE1 1s 0.0066 -0.0057 -0.0182 -0.0174 -0.0085 -0.0187 0.0226 -0.0328 -0.1190 -0.0374 4 FE1 1s -0.1280 -0.0019 0.3980 0.0330 -0.5968 -0.0822 0.3774 -0.6594 2.0755 0.5705 5 FE1 1s -0.1765 0.2762 3.7809 0.2649 2.6529 0.3014 -0.2993 4.9852 1.0588 -2.6512 6 FE1 1s 0.2261 0.2962 1.9028 0.3292 0.5744 0.2054 -0.5640 1.7092 0.9019 -0.5750 7 FE1 2px 0.0024 0.0001 0.0006 -0.0007 0.0012 0.0028 -0.0014 -0.0007 0.0002 -0.0015 8 FE1 2px 0.0170 0.0006 0.0042 -0.0052 0.0090 0.0200 -0.0102 -0.0050 0.0013 -0.0110 9 FE1 2px 0.0196 -0.0035 0.0023 -0.0157 -0.0008 0.0085 0.0029 0.0113 0.0077 0.0066 10 FE1 2px -0.5051 -0.1251 -0.0248 0.4028 -0.0426 0.1113 -0.0929 -0.0489 -0.0249 -0.0453 11 FE1 2px 0.1325 1.1406 0.0426 0.2620 0.4488 0.4932 -0.3341 -1.0844 -0.3073 -1.0299 12 FE1 2pz -0.0008 -0.0008 0.0000 -0.0005 0.0007 -0.0031 0.0040 -0.0082 0.0039 -0.0008 13 FE1 2pz -0.0057 -0.0054 0.0002 -0.0039 0.0050 -0.0227 0.0287 -0.0596 0.0285 -0.0058 14 FE1 2pz -0.0090 -0.0049 0.0063 0.0070 0.0396 -0.0195 0.0168 0.0157 -0.0052 -0.0144 15 FE1 2pz 0.0834 0.0210 -0.3303 -0.1527 -0.1929 0.2647 -0.5635 -0.3275 -0.6502 0.1630 16 FE1 2pz -0.1975 -0.3155 -1.2759 -0.3119 -1.1729 -0.4408 1.3103 -3.5009 -0.7189 1.4589 17 FE1 3d0 0.0038 0.0002 0.0042 -0.0023 -0.0318 -0.0095 0.0742 -0.0268 -0.0848 0.0163 18 FE1 3d0 0.0030 0.0013 0.0213 -0.0014 -0.0273 -0.0083 0.0862 -0.0057 0.0032 -0.0164 19 FE1 3d0 0.0152 0.0326 -0.3238 0.3026 0.4754 -0.1152 -0.4490 0.9659 -0.0563 0.0977 20 FE1 3d1+ -0.0148 -0.0245 0.0024 0.0218 0.0117 0.0626 -0.0042 0.0070 0.0080 0.0075 21 FE1 3d1+ 0.0150 0.0032 0.0017 0.0093 0.0207 0.0404 -0.0024 -0.0037 -0.0026 0.0040 22 FE1 3d1+ 0.1505 -0.0241 -0.0219 -0.0030 -0.3255 -0.2046 0.1536 0.2646 0.1887 0.2163 23 FE1 3d2+ 0.0140 0.0155 -0.0018 0.0050 0.0214 0.0388 0.0120 -0.0244 -0.0114 -0.0112 24 FE1 3d2+ -0.0166 -0.0236 0.0021 -0.0020 0.0310 0.0302 -0.0036 -0.0241 -0.0205 -0.0129 25 FE1 3d2+ 0.3281 0.5185 -0.0379 0.3029 -0.3535 -0.1203 0.1340 0.1205 0.2215 0.1290 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0010 -0.0021 0.0006 -0.0007 0.0006 27 FE1 4f1+ -0.0004 -0.0006 0.0000 -0.0003 -0.0002 -0.0003 -0.0004 -0.0003 0.0001 -0.0011 28 FE1 4f2+ -0.0003 0.0002 -0.0001 -0.0007 -0.0002 -0.0014 0.0001 0.0008 -0.0002 0.0009 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0002 -0.0005 -0.0002 -0.0008 0.0000 0.0012 0.0002 30 FE2 1s 0.0002 -0.0014 0.0082 0.0096 0.0356 -0.0037 -0.0396 -0.0135 -0.0484 0.0939 31 FE2 1s 0.0019 -0.0035 0.0115 0.0213 0.0819 -0.0096 -0.0791 -0.0292 -0.0892 0.1963 32 FE2 1s -0.0060 -0.0016 0.0475 0.0260 0.0841 -0.0056 -0.1392 -0.0372 -0.2002 0.2976 33 FE2 1s -0.0399 -0.0341 -0.2434 0.0613 0.0855 -0.3400 1.5410 0.1573 2.5072 -2.2164 34 FE2 1s -0.3005 -0.4032 -3.3813 -0.2002 -1.6774 -0.5560 -0.2885 -5.0926 -4.2356 3.9203 35 FE2 1s 0.0736 -0.2231 -2.1071 -0.3771 -0.9772 0.0271 0.4483 -1.4930 -0.5037 0.3322 36 FE2 2px 0.0020 -0.0001 0.0000 -0.0027 0.0044 0.0038 -0.0011 -0.0035 -0.0022 -0.0049 37 FE2 2px 0.0149 -0.0005 -0.0003 -0.0196 0.0323 0.0280 -0.0080 -0.0257 -0.0164 -0.0362 38 FE2 2px 0.0067 0.0057 -0.0011 0.0113 0.0172 0.0187 -0.0074 -0.0197 -0.0083 -0.0241 39 FE2 2px -0.3519 -0.3374 0.0128 -0.1438 -0.3730 -0.3263 0.1831 0.4835 0.2018 0.5757 40 FE2 2px 1.0947 -0.4446 0.1156 -1.5073 0.7208 -0.2940 -0.1774 -0.0199 -0.2686 -0.1612 41 FE2 2pz 0.0014 0.0006 -0.0023 -0.0028 -0.0103 0.0039 -0.0005 0.0030 -0.0027 -0.0052 42 FE2 2pz 0.0100 0.0047 -0.0166 -0.0205 -0.0755 0.0289 -0.0039 0.0219 -0.0204 -0.0383 43 FE2 2pz 0.0085 0.0038 -0.0033 0.0007 -0.0128 0.0065 0.0106 0.0435 0.0287 -0.0190 44 FE2 2pz -0.1769 -0.0991 0.1182 0.0925 0.6522 -0.2946 -0.0663 -1.1725 -0.2002 0.7883 45 FE2 2pz 0.1330 -0.1734 -2.9271 -0.6987 -2.0505 0.4483 -0.6801 -2.1408 -1.4254 0.9317 46 FE2 3d0 -0.0021 0.0040 0.0683 0.0059 -0.0104 0.0001 0.0226 0.0264 -0.0247 -0.0006 47 FE2 3d0 0.0026 0.0056 0.0347 -0.0015 -0.0686 -0.0003 0.0494 -0.0097 0.0472 -0.0156 48 FE2 3d0 -0.0624 -0.1265 -0.4921 -0.2764 0.8113 0.1754 -1.0954 -0.9971 -0.8516 0.3657 49 FE2 3d1+ 0.0013 0.0495 -0.0018 0.0057 -0.0064 -0.0128 0.0042 0.0049 0.0059 0.0127 50 FE2 3d1+ -0.0338 0.0029 -0.0041 0.0101 0.0018 0.0042 -0.0011 -0.0013 -0.0039 -0.0116 51 FE2 3d1+ 0.0308 -0.3132 0.0587 -0.2682 -0.0169 -0.0119 -0.0901 -0.0478 -0.0646 -0.1018 52 FE2 3d2+ 0.0440 -0.0305 0.0061 -0.0106 0.0002 -0.0069 -0.0064 -0.0033 0.0003 -0.0032 53 FE2 3d2+ -0.0176 -0.0291 0.0052 -0.0036 0.0017 0.0110 -0.0101 -0.0107 -0.0085 -0.0097 54 FE2 3d2+ 0.3953 0.3205 -0.0721 0.0616 -0.0120 -0.2486 0.1458 0.2199 0.0771 0.2134 55 FE2 4f0 -0.0007 0.0004 0.0021 0.0004 -0.0007 -0.0003 0.0013 -0.0003 0.0015 -0.0007 56 FE2 4f1+ -0.0012 0.0005 0.0002 -0.0016 0.0014 0.0010 0.0002 -0.0003 -0.0001 0.0002 57 FE2 4f2+ 0.0012 -0.0014 0.0006 -0.0013 0.0009 0.0007 0.0003 0.0000 -0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 -0.0001 0.0000 0.0009 0.0007 59 H1 1s -0.0310 -0.0488 -0.0140 0.0071 0.0122 0.0135 0.0227 -0.0116 0.0805 -0.0114 60 H1 1s 0.3018 0.2821 0.0453 -0.1432 0.1422 -0.0942 0.0883 -0.1609 0.2315 -0.2157 61 H23 1s 0.0085 0.0397 -0.0243 -0.0009 0.0459 -0.0516 0.0045 -0.0489 0.1288 -0.0510 62 H23 1s -0.2220 -0.2661 0.0537 0.1229 -0.1193 0.0415 0.3024 -0.0493 0.5834 -0.2928 63 O1 1s -0.0466 -0.0389 0.0008 0.0276 -0.0157 -0.0123 0.0464 0.0184 0.0439 -0.0040 64 O1 1s 0.0516 0.0369 0.0148 -0.0416 0.0541 0.0553 -0.1212 -0.0707 -0.1413 0.0256 65 O1 2px 0.0784 0.1167 0.0253 -0.0215 -0.0419 -0.0457 0.0146 0.0212 -0.0618 -0.0629 66 O1 2px 0.0317 0.1279 0.0295 -0.0121 -0.0389 -0.0802 -0.0329 0.0539 -0.1826 -0.0581 67 O1 2px -1.5572 -1.5859 -0.1705 0.7675 -0.0762 0.2438 0.2844 0.2025 0.8701 0.8619 68 O1 2pz -0.0162 0.0187 0.0549 0.0501 -0.0925 0.0301 -0.0211 -0.0506 0.0410 -0.0560 69 O1 2pz -0.0154 0.0185 0.0842 0.0438 -0.2200 0.0484 -0.0155 -0.0836 0.0915 -0.0538 70 O1 2pz 0.2267 -0.3231 -0.4113 -0.3397 0.6857 -0.7239 0.5061 1.1915 -0.1495 0.3439 71 O1 3d0 -0.0020 0.0016 0.0001 0.0014 -0.0023 -0.0029 0.0005 0.0033 -0.0013 0.0027 72 O1 3d1+ 0.0003 -0.0010 -0.0014 -0.0003 0.0025 -0.0024 0.0039 0.0063 0.0026 -0.0051 73 O1 3d2+ 0.0016 0.0017 -0.0014 -0.0028 0.0028 -0.0005 0.0002 -0.0035 0.0090 -0.0052 74 O23 1s 0.0176 0.0349 0.0119 -0.0238 0.0426 -0.0142 0.0443 -0.0314 0.0532 -0.0976 75 O23 1s 0.0481 -0.0213 0.0147 0.0574 -0.1244 0.0269 -0.0917 0.0843 -0.1276 0.4029 76 O23 2px -0.0842 0.0390 -0.0179 -0.0912 0.1248 -0.0449 -0.1035 -0.0956 -0.0038 -0.0477 77 O23 2px -0.1149 0.0466 -0.0146 -0.1395 0.1740 -0.0776 -0.1319 -0.1740 0.0563 -0.1282 78 O23 2px -0.1047 -0.1756 -0.1321 1.2928 -1.9721 0.2479 1.0358 1.6543 0.4006 1.1121 79 O23 2py 0.1094 0.0911 -0.0395 0.0480 0.0553 -0.0877 -0.0494 -0.0548 0.0825 0.1227 80 O23 2py 0.0938 0.1103 -0.0361 0.0721 -0.0446 -0.1289 0.0030 -0.0770 0.2810 0.1657 81 O23 2py -1.1829 -1.4711 0.2183 -0.2006 -0.7895 0.9686 -0.0139 0.5968 -1.0973 -0.7100 82 O23 2pz 0.0127 -0.0104 0.1087 -0.1195 -0.1375 0.0105 0.0122 -0.0391 0.0655 -0.0470 83 O23 2pz 0.0127 -0.0002 0.1686 -0.1896 -0.3010 0.0609 0.0113 -0.1057 0.1253 -0.0352 84 O23 2pz -0.1547 0.3796 -0.8718 1.6273 0.8797 -0.3660 0.4952 0.9022 -0.2610 -0.8848 85 O23 3d2- -0.0032 -0.0037 -0.0029 0.0028 0.0000 -0.0024 0.0017 -0.0020 0.0163 -0.0037 86 O23 3d1- 0.0016 -0.0035 0.0036 -0.0021 -0.0058 -0.0008 -0.0084 -0.0059 -0.0026 0.0142 87 O23 3d0 0.0022 -0.0012 0.0015 -0.0011 0.0011 0.0049 -0.0005 0.0011 -0.0041 -0.0009 88 O23 3d1+ -0.0027 0.0045 0.0009 -0.0032 -0.0008 0.0067 0.0001 -0.0036 -0.0022 0.0105 89 O23 3d2+ -0.0033 -0.0022 0.0017 -0.0016 -0.0003 -0.0011 -0.0021 0.0010 -0.0107 0.0021 90 N12 1s 0.0059 -0.0027 0.0041 -0.0009 -0.0143 -0.0020 -0.0010 -0.0661 0.0311 0.0109 91 N12 2px -0.0565 -0.0165 -0.0164 -0.0784 -0.0392 -0.2179 0.0279 0.1594 -0.0256 0.0994 92 N12 2px -0.3005 -0.2124 -0.0975 -0.2033 -0.0196 -0.5991 -0.0364 0.4741 -0.1473 0.3599 93 N12 2py 0.0192 0.0030 -0.0258 0.0891 0.0608 0.1454 0.1101 0.0669 -0.0516 0.0387 94 N12 2py 0.1463 0.1344 -0.1844 0.3724 0.0936 0.3945 0.2728 0.2560 -0.1079 0.2861 95 N12 2pz -0.0334 -0.0208 0.0442 -0.0357 -0.0129 -0.0108 -0.2370 0.1638 0.0880 -0.1014 96 N12 2pz -0.0825 -0.0579 0.1458 -0.1260 -0.0760 0.0060 -0.6259 0.4371 0.2119 -0.4508 97 N3 1s 0.0003 0.0016 0.0017 -0.0052 -0.0113 -0.0082 0.0035 -0.0244 0.0185 0.0152 98 N3 2px 0.0153 0.0152 0.0167 0.0218 -0.0073 0.0875 -0.0417 0.0819 0.0607 0.1070 99 N3 2px 0.0008 0.0237 0.0902 0.0872 -0.1013 0.2305 -0.0235 0.2712 0.2170 0.3434 100 N3 2pz 0.0149 0.0312 0.0056 0.0174 0.0399 0.0731 -0.0603 0.0852 0.0073 -0.0206 101 N3 2pz 0.0744 0.1017 0.0362 0.0303 0.0292 0.2102 -0.1134 0.2215 0.0285 -0.0709 102 N45 1s 0.0016 -0.0110 -0.0011 0.0139 0.0745 -0.0121 -0.0070 -0.0043 0.0163 0.0252 103 N45 2px -0.1901 0.1716 0.0307 0.1984 -0.1096 -0.0608 -0.0301 -0.0226 -0.0303 -0.0954 104 N45 2px -0.7102 0.3836 0.0808 0.5642 -0.2856 -0.1402 -0.1804 -0.0593 -0.1009 -0.3430 105 N45 2py 0.1086 -0.1376 0.0925 0.0190 -0.0912 -0.0073 0.0188 -0.0054 -0.0124 -0.1295 106 N45 2py 0.4408 -0.3260 0.1855 0.0091 -0.1285 -0.0659 0.0189 0.0987 0.0343 -0.3895 107 N45 2pz 0.0685 -0.0764 0.2639 0.1438 0.1725 -0.1107 -0.0385 -0.0236 -0.0741 0.0418 108 N45 2pz 0.1286 -0.2778 0.6808 0.5347 1.3167 -0.4202 -0.5198 -0.4347 -0.6621 0.2110 109 N6 1s -0.0025 0.0063 0.0001 0.0138 0.0225 -0.0155 0.0024 0.0078 0.0200 0.0306 110 N6 2px 0.0097 -0.0371 -0.0419 0.1612 -0.0024 -0.0726 -0.0584 -0.0054 -0.0069 0.0577 111 N6 2px 0.0209 -0.0850 -0.0954 0.5153 -0.1418 -0.3149 -0.0758 0.0463 0.0199 0.3653 112 N6 2pz -0.0954 0.0779 0.1198 -0.0713 0.0922 0.0404 0.0623 0.0311 0.0116 0.0801 113 N6 2pz -0.2919 0.1940 0.3134 -0.2376 0.5117 0.0774 0.0770 0.0118 -0.0628 0.4416 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0489 0.0756 0.0875 0.1147 0.1206 0.1553 0.1589 0.1946 0.2038 0.2178 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0344 0.0099 0.0664 -0.0001 0.0803 -0.0168 -0.0345 -0.0064 0.0102 -0.0074 2 FE1 1s -0.0679 0.0192 0.1270 0.0089 0.1580 -0.0148 -0.0473 0.0026 0.0138 -0.0124 3 FE1 1s -0.1105 0.0373 0.2392 -0.0423 0.2669 -0.1401 -0.2123 -0.0856 0.0613 -0.0352 4 FE1 1s 0.7444 -0.7925 -1.8583 1.2421 -0.2535 2.0499 2.6068 0.2344 -0.4233 0.1796 5 FE1 1s -1.4918 -4.5641 -5.0219 4.8158 6.8498 -3.2484 -6.0150 3.8407 3.0065 -2.3332 6 FE1 1s -0.1786 -0.5287 -0.5269 0.4966 0.4258 -0.2375 -0.4998 0.3282 0.0534 -0.1051 7 FE1 2px 0.0020 -0.0046 0.0028 0.0029 0.0005 -0.0136 0.0096 -0.0024 -0.0057 -0.0005 8 FE1 2px 0.0148 -0.0331 0.0206 0.0210 0.0036 -0.0990 0.0698 -0.0175 -0.0413 -0.0038 9 FE1 2px 0.0122 -0.0322 0.0294 0.0274 -0.0049 -0.0751 0.0537 -0.0119 -0.0439 -0.0197 10 FE1 2px -0.1879 0.8092 -0.6444 -0.3909 0.2050 0.9908 -0.7659 0.0883 0.6970 0.3170 11 FE1 2px -0.3925 -0.3586 -0.6769 -0.6446 0.4163 -0.7290 0.5920 0.1725 0.0145 -0.4906 12 FE1 2pz -0.0007 0.0004 0.0026 -0.0021 -0.0005 -0.0077 -0.0121 0.0004 -0.0005 -0.0005 13 FE1 2pz -0.0047 0.0029 0.0187 -0.0156 -0.0038 -0.0560 -0.0883 0.0027 -0.0039 -0.0033 14 FE1 2pz -0.0210 -0.0149 -0.0013 0.0099 0.0252 -0.0561 -0.0891 0.0405 -0.0123 -0.0064 15 FE1 2pz 0.3375 0.6502 0.0983 -0.8398 -1.7398 0.4892 1.1673 -0.7416 0.3818 0.2114 16 FE1 2pz 0.6516 1.5329 1.5806 -1.4461 -1.5541 0.7674 1.5421 -1.2441 -0.5643 0.5008 17 FE1 3d0 -0.0079 -0.0188 -0.0205 0.0265 0.0523 0.0335 0.0375 -0.0936 0.0259 -0.0061 18 FE1 3d0 0.0100 -0.0555 -0.0705 0.0502 0.0553 0.0258 0.0239 -0.1253 0.0293 -0.0056 19 FE1 3d0 -0.4823 0.2423 0.9563 -0.0415 0.2501 -0.2097 -0.5510 3.1900 -1.3633 0.1169 20 FE1 3d1+ 0.0187 0.0003 0.0014 -0.0050 0.0041 -0.0484 0.0256 -0.0044 0.0061 -0.0308 21 FE1 3d1+ 0.0204 -0.0092 0.0001 -0.0297 0.0079 0.0213 -0.0260 -0.0022 0.0489 -0.0244 22 FE1 3d1+ -0.2908 0.0684 -0.0140 0.0852 -0.0920 0.1489 0.0454 -0.0314 -0.2785 -0.3325 23 FE1 3d2+ 0.0077 -0.0154 0.0023 0.0019 -0.0011 0.0221 -0.0235 0.0047 0.0499 -0.0034 24 FE1 3d2+ 0.0271 -0.0109 0.0057 0.0210 0.0009 -0.0210 -0.0087 0.0048 0.0470 0.0464 25 FE1 3d2+ -0.5388 0.1570 -0.1298 -0.1603 -0.0343 -0.1192 0.3712 0.1006 -0.7291 -0.1291 26 FE1 4f0 -0.0013 -0.0009 0.0003 0.0010 0.0017 0.0010 -0.0001 0.0017 -0.0006 -0.0001 27 FE1 4f1+ -0.0020 -0.0004 -0.0002 0.0004 -0.0012 -0.0001 0.0004 -0.0005 0.0001 -0.0026 28 FE1 4f2+ 0.0012 0.0005 -0.0001 -0.0003 0.0002 0.0008 -0.0007 0.0005 0.0013 0.0017 29 FE1 4f3+ -0.0002 0.0004 0.0005 0.0006 0.0014 0.0011 0.0019 -0.0010 0.0005 0.0000 30 FE2 1s -0.0291 -0.0226 -0.0242 0.0259 0.0078 0.0095 0.0101 -0.0166 -0.0130 0.0054 31 FE2 1s -0.0631 -0.0464 -0.0519 0.0603 0.0260 0.0296 0.0370 -0.0428 -0.0216 0.0123 32 FE2 1s -0.0838 -0.0768 -0.0741 0.0568 -0.0197 -0.0162 -0.0425 -0.0189 -0.0712 0.0140 33 FE2 1s 0.5655 0.3553 0.4203 0.1540 1.1816 1.2976 1.9901 -1.1472 1.1321 -0.1358 34 FE2 1s 0.3519 4.7900 6.0693 -5.2536 -6.4894 2.0304 4.3522 -3.2106 -3.1993 2.2732 35 FE2 1s 0.4147 0.5074 0.3399 -0.5670 -0.7353 0.1250 0.3421 -0.5286 -0.1080 0.1316 36 FE2 2px 0.0020 0.0101 0.0000 0.0164 -0.0022 -0.0010 -0.0011 -0.0024 -0.0042 -0.0017 37 FE2 2px 0.0149 0.0748 0.0001 0.1215 -0.0166 -0.0076 -0.0085 -0.0177 -0.0311 -0.0123 38 FE2 2px -0.0067 0.0527 0.0005 0.0686 -0.0177 -0.0091 0.0033 -0.0091 -0.0172 -0.0381 39 FE2 2px 0.1623 -1.2552 0.2547 -1.3353 0.2219 0.1406 0.0529 0.1551 0.2885 0.7134 40 FE2 2px 1.0085 -0.1283 0.4100 0.5229 -0.0763 0.7805 -0.5639 -0.0702 -0.1164 -0.1485 41 FE2 2pz 0.0001 0.0006 0.0019 0.0039 0.0106 0.0071 0.0094 0.0032 0.0042 -0.0023 42 FE2 2pz 0.0011 0.0043 0.0144 0.0290 0.0786 0.0523 0.0697 0.0237 0.0310 -0.0167 43 FE2 2pz -0.0085 -0.0377 -0.0327 0.0534 0.0707 0.0233 0.0173 0.0183 0.0002 -0.0084 44 FE2 2pz 0.1564 0.5684 0.3143 -0.8335 -1.3366 0.0552 0.4816 -1.5786 0.3054 0.2614 45 FE2 2pz 0.5465 1.5161 1.5703 -1.6565 -2.1042 0.5530 1.2512 -1.0616 -0.6652 0.5611 46 FE2 3d0 -0.0114 -0.0202 -0.0023 0.0198 0.0439 0.0121 0.0037 -0.0443 -0.0140 0.0032 47 FE2 3d0 0.0198 -0.0269 -0.0193 0.0173 0.0127 0.0319 0.0287 -0.0509 -0.0116 0.0037 48 FE2 3d0 0.1027 1.1047 0.3715 -0.9255 -1.2605 -0.3363 0.2972 0.3274 1.3344 -0.1851 49 FE2 3d1+ -0.0158 -0.0123 -0.0142 -0.0456 0.0163 -0.0011 0.0097 -0.0029 -0.0446 0.0367 50 FE2 3d1+ 0.0039 0.0340 0.0126 0.0452 -0.0096 0.0008 0.0056 -0.0091 -0.0536 0.0115 51 FE2 3d1+ 0.3650 -0.2489 -0.0824 0.1598 0.1041 -0.2429 -0.0819 0.2102 1.4468 0.3017 52 FE2 3d2+ 0.0023 -0.0223 -0.0118 -0.0145 0.0082 -0.0270 0.0081 0.0056 0.0857 -0.0226 53 FE2 3d2+ 0.0236 -0.0083 0.0062 0.0329 -0.0086 -0.0338 0.0093 0.0114 0.0644 0.0339 54 FE2 3d2+ -0.1802 0.3610 0.1922 -0.1001 -0.0469 0.8556 -0.3186 -0.2095 -2.0609 0.4638 55 FE2 4f0 0.0007 -0.0006 -0.0010 0.0010 -0.0003 -0.0003 -0.0011 0.0009 -0.0010 0.0002 56 FE2 4f1+ -0.0003 0.0001 0.0007 0.0015 -0.0010 0.0000 0.0000 -0.0004 0.0001 -0.0038 57 FE2 4f2+ -0.0002 0.0008 0.0009 0.0015 -0.0009 0.0000 0.0005 -0.0003 -0.0012 -0.0027 58 FE2 4f3+ -0.0001 -0.0011 -0.0006 0.0019 0.0020 0.0014 0.0020 -0.0005 0.0009 -0.0004 59 H1 1s -0.0067 -0.0012 -0.0024 -0.0290 -0.0841 -0.0178 -0.0425 0.0289 0.0043 -0.1604 60 H1 1s 0.0999 -0.0150 -0.0883 -0.3162 -0.7817 -0.1241 -0.5790 0.0983 -0.1721 -2.2053 61 H23 1s 0.0751 0.0182 -0.0327 -0.0412 -0.1031 -0.0721 -0.0690 0.0719 -0.0321 0.1711 62 H23 1s 0.5013 0.0601 -0.3556 -0.3122 -0.8481 -0.9422 -0.8663 0.3439 -0.1363 2.2173 63 O1 1s 0.0097 -0.0039 -0.0237 -0.0508 -0.0715 0.0018 -0.0605 -0.0118 0.0169 -0.0257 64 O1 1s -0.0021 0.0849 0.1392 0.5383 0.3730 -0.0619 0.6072 -0.0316 -0.0290 0.2097 65 O1 2px 0.0667 -0.0152 -0.0394 -0.0414 0.0012 -0.0111 -0.0115 -0.0019 0.0475 0.2204 66 O1 2px 0.1151 0.0091 -0.0300 -0.1221 0.0735 -0.0133 -0.0327 0.0907 0.1907 0.7173 67 O1 2px -0.4508 0.2815 0.3855 0.5752 0.5946 0.2069 1.0038 0.1938 0.6125 1.8055 68 O1 2pz -0.0471 0.0125 -0.0288 -0.0744 0.0908 -0.0853 -0.0031 0.0352 -0.0158 -0.0011 69 O1 2pz -0.0858 0.0000 -0.1610 -0.1383 0.2064 -0.1993 -0.0081 0.0922 -0.0434 0.0162 70 O1 2pz 0.7131 -0.7735 3.0051 -0.3245 -1.1361 1.2792 0.2899 -0.2172 -1.7878 0.8280 71 O1 3d0 -0.0004 0.0005 -0.0007 -0.0018 0.0073 0.0128 0.0079 -0.0019 -0.0079 0.0072 72 O1 3d1+ 0.0008 -0.0061 0.0151 -0.0041 0.0025 -0.0030 0.0004 -0.0018 0.0000 -0.0012 73 O1 3d2+ 0.0026 0.0008 -0.0010 -0.0022 -0.0077 0.0002 0.0021 0.0065 -0.0038 -0.0162 74 O23 1s 0.0796 -0.0046 -0.0619 -0.0120 -0.1098 -0.0913 -0.0594 -0.0529 -0.0469 0.0374 75 O23 1s -0.3195 -0.0435 0.1639 -0.0723 0.7393 0.9210 0.5870 0.2042 0.2775 -0.2857 76 O23 2px 0.0768 -0.0079 -0.0170 -0.0062 0.1108 0.0143 0.0404 -0.0021 -0.1952 0.0674 77 O23 2px 0.2106 -0.0544 -0.1196 -0.0799 0.2129 0.0926 0.0446 -0.0598 -0.4817 0.2074 78 O23 2px -1.6271 0.8318 0.3224 0.6773 -1.4625 -0.8370 -0.6026 -0.4785 -1.4702 1.4842 79 O23 2py -0.0392 -0.0237 0.0284 0.0126 0.0753 0.0071 -0.0157 0.0662 0.1734 0.1983 80 O23 2py 0.0333 -0.1453 -0.0851 0.0486 0.1262 -0.0289 -0.0821 0.0271 0.5033 0.6724 81 O23 2py 0.9127 -0.5291 -0.5870 -0.6510 -0.7334 -1.3782 -1.5184 -0.3557 0.9267 1.3241 82 O23 2pz 0.0542 -0.0011 0.1295 0.0840 0.0590 0.0235 -0.1412 0.0775 0.0056 -0.0298 83 O23 2pz 0.1452 -0.1043 0.1557 0.2361 0.0817 0.0675 -0.3050 0.1988 -0.0101 -0.0786 84 O23 2pz -1.5380 2.6471 1.2162 -1.7936 -0.4828 0.0215 1.7487 -0.0807 -1.3531 0.6192 85 O23 3d2- 0.0083 0.0018 -0.0032 -0.0112 -0.0093 0.0041 -0.0023 0.0177 0.0140 0.0143 86 O23 3d1- 0.0048 -0.0148 -0.0090 0.0004 -0.0108 -0.0035 0.0104 0.0035 -0.0002 -0.0031 87 O23 3d0 -0.0002 -0.0013 0.0001 0.0109 0.0109 0.0076 0.0208 -0.0058 0.0139 -0.0090 88 O23 3d1+ 0.0047 -0.0011 -0.0039 0.0080 -0.0079 0.0106 -0.0042 0.0022 -0.0057 0.0018 89 O23 3d2+ 0.0002 -0.0073 -0.0020 -0.0102 0.0106 0.0079 -0.0069 -0.0045 0.0169 -0.0096 90 N12 1s -0.0023 0.0147 0.0568 -0.0187 0.0269 -0.0562 0.0126 -0.0242 -0.0183 0.0054 91 N12 2px 0.1364 0.1799 -0.1199 0.0485 0.0083 -0.0747 0.0497 0.0291 0.0250 -0.0399 92 N12 2px 0.5531 0.8367 -0.4538 0.1502 -0.0532 -0.1575 0.2156 0.4796 0.3449 -0.1429 93 N12 2py 0.0920 -0.0696 -0.0613 -0.0147 -0.0576 0.0671 0.0461 0.0878 -0.0573 0.0369 94 N12 2py 0.1435 -0.0694 -0.1495 -0.2311 -0.4700 0.8739 0.2838 1.0627 -0.4716 0.0571 95 N12 2pz -0.1087 -0.0561 -0.0190 0.0389 -0.1315 0.0494 0.0187 -0.1614 0.0086 0.0855 96 N12 2pz -0.2516 -0.1938 -0.2958 0.0621 -0.7888 0.7841 0.2376 -1.6511 0.5813 0.3444 97 N3 1s -0.0074 0.0205 0.0275 -0.0056 0.0048 0.0401 -0.0427 -0.0089 0.0098 0.0007 98 N3 2px 0.1355 0.0853 0.0436 -0.0363 0.0716 -0.0429 -0.0242 -0.0561 0.0132 -0.0084 99 N3 2px 0.4165 0.3751 0.0173 -0.1885 0.4784 0.0239 -0.5027 -0.6564 0.3153 -0.1591 100 N3 2pz 0.0815 -0.0053 -0.0716 -0.0423 0.0000 -0.0189 0.0540 -0.0949 0.0004 -0.0583 101 N3 2pz 0.2933 -0.0471 -0.2986 -0.1182 -0.1090 -0.2962 0.6289 -0.7037 -0.0192 -0.1257 102 N45 1s 0.0058 -0.0091 -0.0306 0.0621 0.0017 -0.0003 -0.0419 -0.0146 -0.0083 0.0134 103 N45 2px 0.1143 -0.0472 0.1364 0.0330 -0.0533 -0.0186 0.0454 0.0326 0.1082 -0.0541 104 N45 2px 0.4988 -0.3888 0.5956 0.2410 -0.2075 -0.3136 0.3272 0.3747 1.3211 -0.4206 105 N45 2py 0.0359 0.1006 0.0287 -0.1306 0.0147 0.0451 0.0424 0.0386 0.0121 0.0211 106 N45 2py -0.1037 0.4417 0.0790 -0.8990 0.2408 0.4050 0.3137 0.4025 -0.4521 0.0607 107 N45 2pz 0.0335 0.0136 0.0489 -0.0058 -0.0317 0.0431 0.0294 0.0329 -0.0340 -0.0386 108 N45 2pz 0.2187 0.7720 0.6058 -0.2288 -0.7893 0.2240 0.1830 0.1033 -0.0973 -0.0908 109 N6 1s -0.0247 -0.0362 -0.0245 -0.0313 0.0074 -0.0209 0.0030 -0.0042 0.0026 -0.0121 110 N6 2px 0.0145 -0.0747 -0.0321 0.0044 0.0192 -0.0021 -0.0270 -0.0127 -0.0442 0.0242 111 N6 2px 0.0017 -0.5278 -0.1451 -0.3387 0.0737 0.0119 -0.1450 -0.2703 -0.4518 0.0383 112 N6 2pz -0.1092 0.0445 0.0055 -0.0212 -0.0321 -0.0291 0.0395 0.0331 0.0424 0.0620 113 N6 2pz -0.4683 0.2141 0.0923 -0.5846 -0.3341 -0.3029 0.3174 0.1797 0.6856 0.1364 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2616 0.2819 0.3138 0.3433 0.3645 0.3854 0.6467 0.7189 0.7868 0.8009 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0042 0.0022 0.0191 -0.0158 0.0905 -0.0306 -0.0307 -0.0031 -0.0045 -0.0050 2 FE1 1s 0.0023 -0.0006 0.0390 -0.0282 0.1650 -0.0542 -0.0907 -0.0069 0.0039 0.0023 3 FE1 1s 0.0408 0.0290 0.0651 -0.0713 0.3963 -0.1408 0.0027 -0.0097 -0.0790 -0.0709 4 FE1 1s -0.5543 -0.3808 -0.1271 0.4348 -2.5530 1.7178 -0.3605 0.0639 0.8526 -0.5177 5 FE1 1s 2.7404 3.0988 1.0805 2.0417 -3.0748 -12.7537 -1.7608 -0.3462 -3.0127 3.3304 6 FE1 1s 0.0977 0.1886 -0.2932 0.1982 -0.2806 -0.7810 0.0746 -0.0389 -0.0621 0.0331 7 FE1 2px -0.0012 -0.0020 0.0000 -0.0176 -0.0034 -0.0043 -0.0022 0.0043 0.0145 0.0033 8 FE1 2px -0.0090 -0.0143 0.0002 -0.1289 -0.0250 -0.0318 -0.0161 0.0322 0.1089 0.0247 9 FE1 2px -0.0338 -0.0061 0.0010 -0.1338 -0.0281 -0.0239 0.0081 -0.0182 -0.0682 -0.0182 10 FE1 2px 0.9419 -0.6445 -0.0503 2.1896 0.4789 0.3935 -0.0755 0.3696 0.2735 0.0774 11 FE1 2px -0.0332 0.4938 -0.0561 1.0501 0.2237 0.5656 0.1087 -0.3505 -0.4173 -0.0961 12 FE1 2pz 0.0019 0.0014 -0.0029 0.0034 -0.0166 -0.0067 -0.0128 -0.0006 0.0074 -0.0047 13 FE1 2pz 0.0142 0.0106 -0.0214 0.0251 -0.1218 -0.0493 -0.0953 -0.0043 0.0554 -0.0353 14 FE1 2pz 0.0126 0.0100 -0.0400 0.0385 -0.1715 -0.0026 0.0662 0.0072 -0.0217 0.0843 15 FE1 2pz -0.0459 -0.0753 1.4793 -0.7614 3.2895 -0.1251 -0.4595 -0.0974 -0.4223 -0.1297 16 FE1 2pz -0.5248 -0.7121 0.0723 -0.5818 0.7830 3.0491 0.4843 0.1215 0.5138 -0.7970 17 FE1 3d0 0.0083 0.0200 -0.0612 0.0269 -0.0499 -0.0617 0.1505 0.0160 -0.0436 0.3420 18 FE1 3d0 0.0025 0.0179 -0.0830 0.0021 0.0265 -0.0251 -0.2028 -0.0214 0.0562 -0.5023 19 FE1 3d0 -0.5152 -0.8459 -0.7234 -0.1283 -1.2459 2.8557 1.2262 0.2570 1.0315 0.0964 20 FE1 3d1+ -0.0815 0.0168 0.0041 0.0144 -0.0008 -0.0032 0.0112 -0.0277 -0.1637 -0.0686 21 FE1 3d1+ -0.0831 0.0023 0.0007 0.0549 0.0168 0.0195 -0.0557 0.0997 0.5016 0.1596 22 FE1 3d1+ 1.6893 0.7087 -0.1114 -2.3294 -0.3725 0.0890 0.1328 -0.5232 -0.7885 -0.1900 23 FE1 3d2+ -0.0735 -0.0677 -0.0034 -0.0038 -0.0102 -0.0004 -0.0016 0.0561 0.0240 -0.0089 24 FE1 3d2+ -0.1051 -0.0752 0.0060 -0.0037 -0.0073 -0.0383 0.0261 -0.1171 -0.1804 -0.0041 25 FE1 3d2+ 2.3157 1.8392 -0.0355 0.4974 0.2948 0.5762 -0.0397 -0.2880 0.1652 -0.0529 26 FE1 4f0 -0.0004 -0.0006 -0.0029 -0.0007 0.0019 0.0014 0.0037 0.0005 -0.0003 0.0047 27 FE1 4f1+ 0.0003 0.0002 -0.0003 -0.0032 -0.0006 0.0007 0.0005 0.0006 -0.0019 -0.0012 28 FE1 4f2+ 0.0003 0.0014 0.0001 0.0036 0.0010 0.0006 -0.0003 0.0007 0.0008 0.0000 29 FE1 4f3+ -0.0011 -0.0006 0.0005 -0.0005 0.0031 0.0003 -0.0004 -0.0001 0.0001 -0.0011 30 FE2 1s -0.0056 0.0010 -0.0978 0.0006 -0.0027 0.0201 -0.0122 0.0015 0.0051 0.0015 31 FE2 1s -0.0104 0.0040 -0.2044 -0.0010 -0.0041 0.0558 -0.0768 0.0024 -0.0103 0.0425 32 FE2 1s -0.0257 -0.0051 -0.3477 0.0111 -0.0170 0.0172 0.1813 0.0099 0.1164 -0.1648 33 FE2 1s 0.1576 0.2370 2.7016 0.0999 -0.1332 -0.7087 -1.8151 -0.1893 -0.8953 0.4237 34 FE2 1s -2.4836 -3.0535 -0.9571 -2.1235 2.9469 12.6061 2.1571 0.3944 3.0853 -3.3161 35 FE2 1s -0.1179 -0.1835 0.0720 -0.2075 0.5149 0.7566 0.1315 0.0391 0.0420 -0.0412 36 FE2 2px 0.0089 -0.0114 -0.0003 0.0129 0.0032 0.0015 0.0001 -0.0186 0.0050 0.0007 37 FE2 2px 0.0661 -0.0848 -0.0019 0.0965 0.0240 0.0111 0.0004 -0.1414 0.0378 0.0056 38 FE2 2px 0.0466 -0.0422 0.0004 0.0684 0.0138 0.0064 -0.0020 0.0941 -0.0240 -0.0051 39 FE2 2px -0.7466 0.3040 0.0002 -1.9747 -0.4670 -0.3984 0.0646 -0.4160 -0.2159 -0.0295 40 FE2 2px -0.7230 0.8393 0.0214 -0.7096 -0.1395 0.0424 -0.0374 0.6620 0.0854 0.0605 41 FE2 2pz 0.0004 0.0022 -0.0117 0.0028 -0.0017 -0.0148 0.0240 0.0011 0.0073 -0.0025 42 FE2 2pz 0.0029 0.0162 -0.0873 0.0205 -0.0126 -0.1103 0.1812 0.0080 0.0553 -0.0189 43 FE2 2pz -0.0054 0.0072 -0.1453 0.0137 -0.0310 -0.0109 -0.0915 -0.0048 -0.0159 -0.0272 44 FE2 2pz 0.0957 -0.0575 3.1818 -0.4701 1.4170 0.5117 -0.4726 -0.0819 -0.3850 -0.0878 45 FE2 2pz -0.5939 -0.7354 -0.1146 -0.5688 1.0710 2.9974 0.0207 0.0662 0.2735 -0.1574 46 FE2 3d0 -0.0155 -0.0169 0.0651 -0.0232 0.1000 0.1070 0.1295 0.0239 -0.0763 0.3748 47 FE2 3d0 -0.0139 -0.0044 -0.0705 0.0038 0.0042 -0.0706 -0.2532 -0.0488 0.1718 -0.8402 48 FE2 3d0 0.8362 0.7563 1.9525 0.0806 0.0190 -3.0208 -0.4204 -0.1121 -1.2488 1.8899 49 FE2 3d1+ -0.0174 -0.0466 0.0055 -0.0133 -0.0066 -0.0399 0.0043 -0.1881 0.1088 0.0963 50 FE2 3d1+ 0.0164 -0.0302 0.0033 0.0417 0.0073 -0.0138 -0.0178 0.6363 -0.3027 -0.2199 51 FE2 3d1+ 0.5460 1.5572 -0.1901 -1.8399 -0.2477 0.7314 0.0908 -1.0538 0.1716 0.1791 52 FE2 3d2+ 0.0413 -0.0198 -0.0144 -0.0117 0.0032 0.0710 0.0093 -0.0469 -0.1092 -0.1350 53 FE2 3d2+ 0.0466 0.0011 0.0040 0.0069 -0.0019 -0.0662 -0.0203 0.2462 0.1998 0.2982 54 FE2 3d2+ -1.8020 0.4441 0.2609 -0.0559 -0.1135 -0.8797 -0.0341 -0.0663 0.0095 -0.2713 55 FE2 4f0 -0.0004 0.0000 0.0001 0.0004 -0.0042 0.0025 -0.0010 -0.0002 0.0023 -0.0047 56 FE2 4f1+ -0.0002 -0.0017 0.0001 0.0026 0.0004 0.0009 0.0000 0.0018 -0.0011 -0.0006 57 FE2 4f2+ 0.0022 -0.0029 -0.0002 0.0020 0.0004 -0.0001 0.0000 0.0013 0.0004 0.0003 58 FE2 4f3+ 0.0003 0.0003 -0.0030 0.0002 -0.0001 -0.0009 -0.0002 -0.0002 -0.0001 -0.0001 59 H1 1s -0.0451 0.0250 -0.0354 -0.0112 0.0091 0.0128 -0.0844 0.0703 -0.1186 -0.1259 60 H1 1s -0.6456 0.7859 -1.0146 -0.0128 1.0280 -0.0823 0.3444 -0.0809 0.1296 0.2487 61 H23 1s 0.0517 -0.0305 -0.0633 -0.0084 0.0288 -0.0761 -0.1849 -0.0953 0.1532 -0.1061 62 H23 1s 0.5829 -0.7441 -2.0974 -0.4601 1.9660 -0.7843 0.7100 0.1473 -0.1988 0.1810 63 O1 1s -0.0329 0.0625 0.0118 0.0354 -0.0213 0.0281 0.0187 0.0152 -0.0102 0.0064 64 O1 1s 0.4124 -0.9717 0.0653 -0.3445 -0.0979 -0.1779 0.0277 0.1356 -0.1796 -0.1557 65 O1 2px 0.0418 -0.0607 0.1542 0.0163 -0.1816 0.0526 -0.0767 0.0466 -0.0528 -0.0560 66 O1 2px 0.1107 -0.0912 0.4784 0.1219 -0.4957 0.1003 -0.0125 0.0831 -0.0876 0.0729 67 O1 2px 0.9504 -2.0377 0.9963 -0.3769 -1.1411 -0.2273 -0.2545 0.0381 -0.0419 0.1093 68 O1 2pz -0.0838 0.0272 0.1119 -0.1656 0.0608 -0.0300 -0.0041 0.0535 0.0274 0.0271 69 O1 2pz -0.2284 0.0791 0.2471 -0.5294 0.1254 -0.0079 -0.0569 0.0385 -0.0625 0.0175 70 O1 2pz -2.4832 -1.3574 -0.8556 -0.7235 -0.2117 2.4520 0.7543 0.6576 1.3706 -1.0979 71 O1 3d0 0.0036 0.0073 0.0017 0.0029 0.0052 -0.0044 0.0243 -0.0010 0.0014 0.0484 72 O1 3d1+ 0.0004 0.0020 0.0104 -0.0099 0.0131 0.0026 -0.0083 0.0225 0.0035 0.0065 73 O1 3d2+ 0.0011 -0.0054 0.0034 -0.0045 -0.0093 -0.0001 -0.0234 0.0158 -0.0266 -0.0422 74 O23 1s 0.0364 -0.0651 0.0131 -0.0191 -0.0603 0.0254 0.0375 -0.0084 0.0131 0.0222 75 O23 1s -0.4478 0.9716 0.2095 0.3394 0.0617 0.1833 -0.0012 -0.1372 0.2519 -0.1940 76 O23 2px 0.1003 -0.0359 -0.1575 -0.0566 0.1760 -0.0980 0.0663 -0.0935 0.1740 0.1190 77 O23 2px 0.2117 0.0298 -0.4745 -0.1006 0.5088 -0.2018 0.0272 0.1510 -0.2729 -0.1943 78 O23 2px 1.2071 -0.7721 -0.8915 -0.5146 0.9236 -1.1999 0.2067 -0.2733 0.2603 -0.2588 79 O23 2py -0.0351 -0.0345 -0.2821 -0.0366 0.3036 -0.0770 0.1616 0.1226 -0.1844 -0.0389 80 O23 2py -0.1011 -0.0882 -0.8589 -0.0649 0.8830 -0.2048 0.0286 -0.0042 0.0874 -0.1042 81 O23 2py 0.3581 -1.8235 -1.9552 -0.5942 1.6240 -0.4698 0.4612 0.2009 -0.2010 -0.1215 82 O23 2pz 0.0844 -0.0506 0.2241 0.1090 0.2202 0.0093 -0.0060 -0.0508 -0.0392 0.0011 83 O23 2pz 0.2305 -0.1532 0.5075 0.3597 0.5438 0.1397 -0.1129 -0.0445 -0.1259 0.0375 84 O23 2pz 0.2470 -1.1613 -2.2912 -0.2796 0.3448 7.7267 1.6686 -0.2621 2.2102 -2.2377 85 O23 3d2- -0.0070 0.0118 0.0057 0.0098 -0.0113 0.0057 -0.0424 -0.0089 0.0146 -0.0594 86 O23 3d1- 0.0095 0.0110 -0.0175 -0.0074 -0.0281 -0.0080 0.0082 0.0378 0.0286 -0.0036 87 O23 3d0 -0.0066 -0.0070 -0.0007 -0.0028 0.0077 0.0092 0.0500 0.0090 -0.0207 0.0646 88 O23 3d1+ -0.0136 -0.0077 -0.0072 0.0151 -0.0145 -0.0175 0.0076 -0.0154 0.0072 0.0099 89 O23 3d2+ -0.0123 0.0126 -0.0058 0.0066 0.0091 0.0169 0.0271 0.0299 -0.0571 -0.0060 90 N12 1s -0.0101 0.0220 -0.0055 0.0492 -0.0092 0.0165 -0.0536 0.0209 0.0996 0.0096 91 N12 2px -0.0877 -0.0549 -0.0205 0.0574 -0.0515 0.0729 0.2127 0.0009 -0.1313 0.0235 92 N12 2px -1.2459 -1.0901 0.1074 -0.0808 0.1586 0.2421 -0.1716 0.3103 0.7557 0.0803 93 N12 2py 0.0486 0.0476 -0.0413 0.0427 -0.1084 0.1459 0.4326 -0.1120 -0.5587 -0.0484 94 N12 2py 1.0826 0.2392 0.1108 -0.3248 0.3935 0.9617 -0.1830 0.1099 0.8109 -0.0332 95 N12 2pz -0.0705 0.0295 -0.0279 0.0870 -0.0613 0.0387 0.2195 -0.1036 -0.3542 -0.0714 96 N12 2pz -0.3933 -0.1882 0.0301 0.4094 0.4509 -0.7154 -0.7761 0.1607 0.5800 -0.0534 97 N3 1s 0.0055 -0.0262 -0.0054 -0.0437 -0.0234 -0.0048 -0.0069 -0.0248 -0.0628 -0.0160 98 N3 2px 0.0286 0.0347 0.0217 0.0161 0.0560 -0.0682 -0.1287 -0.0809 -0.1663 -0.0656 99 N3 2px 0.6804 0.1949 -0.1063 0.0586 -0.1103 -0.3870 -0.1152 0.1354 0.2705 0.1619 100 N3 2pz 0.0570 -0.0243 -0.0385 -0.0722 -0.0567 0.0832 0.0984 0.1656 0.3389 0.0785 101 N3 2pz 0.3565 0.5140 0.0042 -0.2870 0.2146 -0.2307 -0.3227 -0.3819 -0.6570 -0.2444 102 N45 1s -0.0135 0.0433 0.0211 -0.0304 -0.0035 0.0205 -0.0766 -0.0889 -0.0179 0.0409 103 N45 2px 0.0368 0.0269 0.0882 -0.0432 -0.0083 -0.1295 0.3154 0.0200 0.1193 -0.0960 104 N45 2px 0.8354 -0.0515 -0.2335 -0.1606 -0.2024 -0.1757 -0.3574 -0.7289 -0.1866 0.5205 105 N45 2py -0.0211 0.0548 0.1723 0.0219 0.0084 -0.2640 0.5373 0.4936 0.0947 -0.2595 106 N45 2py -0.4968 -0.0821 -0.0941 0.2740 -0.3585 -1.3629 -0.6817 -0.5437 -0.4873 0.6847 107 N45 2pz 0.0004 -0.0825 -0.1027 0.0089 -0.0164 0.0219 -0.2959 -0.3218 -0.1138 0.1932 108 N45 2pz -0.0437 0.0380 0.5868 0.3288 -0.0491 -1.0035 0.6746 0.6717 0.0390 -0.0405 109 N6 1s 0.0179 -0.0402 0.0114 0.0276 0.0039 -0.0027 -0.0420 0.0824 -0.0345 0.0180 110 N6 2px -0.0488 0.0177 -0.0897 -0.0261 -0.0144 0.0800 -0.3373 0.4043 -0.2184 0.1200 111 N6 2px -0.3515 -0.4763 0.1405 -0.0533 0.1496 0.3467 0.4160 -0.7355 0.3948 -0.4382 112 N6 2pz 0.0103 0.0880 -0.0514 -0.0343 -0.0100 0.0312 -0.1568 0.2990 -0.0878 0.1032 113 N6 2pz 0.4182 0.2617 0.2135 -0.3467 -0.0895 -0.2198 0.3987 -0.6588 0.1441 0.0197 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8317 0.8918 0.9921 1.0986 1.1526 1.1737 1.2121 1.2154 1.2454 1.2728 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0001 0.0013 0.0020 0.0020 0.0153 -0.0012 -0.0121 -0.0403 -0.0013 -0.0235 2 FE1 1s -0.0563 -0.0281 0.0115 0.0061 0.0379 -0.0009 -0.0277 -0.1004 0.0000 -0.0557 3 FE1 1s 0.2513 0.1450 -0.0250 0.0003 0.0485 -0.0079 -0.0423 -0.1017 -0.0178 -0.0744 4 FE1 1s -1.4409 -1.1752 0.1566 -0.0362 -0.9979 -0.1899 0.3747 0.8787 0.0361 0.1813 5 FE1 1s 3.2512 3.9364 -0.4755 -0.0184 -0.6551 0.0406 0.1864 1.9577 -0.1890 1.7763 6 FE1 1s -0.1084 -0.0429 -0.0072 0.0211 0.1625 -0.1158 -0.0338 -0.1718 0.0369 0.1632 7 FE1 2px -0.0016 0.0120 -0.0011 -0.0030 0.0017 -0.0009 0.0053 -0.0019 0.0002 0.0044 8 FE1 2px -0.0119 0.0901 -0.0084 -0.0230 0.0129 -0.0066 0.0405 -0.0148 0.0011 0.0334 9 FE1 2px -0.0067 -0.0423 0.0012 0.0107 -0.0029 -0.0082 -0.0251 0.0131 -0.0045 -0.0281 10 FE1 2px 0.1536 -0.1204 0.2091 -0.1362 -0.1092 0.2440 -0.1778 -0.0633 -0.1623 -0.0102 11 FE1 2px 0.0890 -0.4306 -0.1313 0.0274 0.0718 -0.2159 0.2016 0.0923 0.2683 0.0202 12 FE1 2pz -0.0159 -0.0110 0.0021 0.0000 -0.0014 0.0037 0.0022 0.0038 0.0020 0.0011 13 FE1 2pz -0.1191 -0.0825 0.0160 0.0000 -0.0101 0.0280 0.0169 0.0286 0.0151 0.0086 14 FE1 2pz 0.0003 0.0253 -0.0063 -0.0018 -0.0126 -0.0098 0.0105 0.0507 -0.0065 0.0380 15 FE1 2pz 0.7578 0.4398 -0.0668 0.0520 0.7851 -0.0740 -0.4436 -1.4047 -0.0642 -0.7015 16 FE1 2pz 0.1151 -0.2927 0.0432 -0.0309 0.0068 0.1832 -0.0681 -0.2678 0.0568 -0.3632 17 FE1 3d0 -0.1909 -0.0079 0.0028 0.0062 0.0072 -0.0694 -0.1031 -0.3480 -0.0022 -0.1673 18 FE1 3d0 0.3082 0.0222 -0.0054 -0.0173 -0.1166 0.1319 0.2578 0.8662 0.0067 0.4281 19 FE1 3d0 -1.5230 -1.0022 0.1676 -0.0345 0.0586 0.3406 -0.0735 -0.4286 0.1726 -0.3745 20 FE1 3d1+ -0.0607 0.0385 0.3062 0.0476 -0.1196 0.2865 -0.0627 -0.0491 0.1235 -0.0071 21 FE1 3d1+ 0.1021 0.0321 -0.6322 -0.0707 0.2648 -0.6333 0.0978 0.1131 -0.2843 -0.0244 22 FE1 3d1+ -0.1398 -0.3701 0.7807 0.2528 0.0208 -0.0435 0.2296 0.0369 -0.0313 -0.2681 23 FE1 3d2+ -0.0337 0.1237 0.4160 0.2212 0.0993 -0.2357 0.0389 0.0585 -0.1279 -0.0633 24 FE1 3d2+ 0.0783 -0.3171 -0.8746 -0.5043 -0.2186 0.5195 -0.0653 -0.1263 0.3267 0.1944 25 FE1 3d2+ -0.2075 0.2495 1.1658 0.6204 0.1247 -0.3060 0.1089 0.0729 -0.5180 -0.5303 26 FE1 4f0 -0.0034 -0.0015 0.0003 -0.0002 -0.0024 0.0005 0.0022 0.0065 0.0002 0.0025 27 FE1 4f1+ -0.0012 0.0009 0.0006 -0.0013 0.0006 -0.0012 0.0002 0.0000 0.0006 -0.0005 28 FE1 4f2+ -0.0002 0.0014 0.0018 -0.0010 -0.0008 0.0022 0.0015 -0.0012 0.0009 0.0011 29 FE1 4f3+ 0.0001 -0.0005 -0.0002 0.0000 0.0003 -0.0012 -0.0006 -0.0030 -0.0004 -0.0029 30 FE2 1s -0.0148 -0.0142 0.0034 -0.0014 -0.0099 0.0093 0.0182 0.0542 0.0013 0.0218 31 FE2 1s -0.0301 -0.0246 0.0087 -0.0039 -0.0259 0.0274 0.0526 0.1597 -0.0028 0.0480 32 FE2 1s -0.0737 -0.0870 0.0096 -0.0018 -0.0152 0.0125 0.0202 0.0489 0.0336 0.0995 33 FE2 1s 1.0131 0.7451 -0.1303 0.0286 -0.4085 -0.6003 -0.2372 -0.7241 -0.2247 -0.6082 34 FE2 1s -3.0905 -3.7298 0.4806 -0.0068 0.2062 -0.1525 -0.2586 -2.1816 0.3169 -1.6275 35 FE2 1s 0.1159 0.0277 0.0011 -0.0135 0.0477 0.1776 0.0451 0.2314 -0.0794 -0.2031 36 FE2 2px -0.0014 0.0071 0.0058 -0.0047 0.0004 0.0011 0.0071 -0.0014 0.0044 0.0036 37 FE2 2px -0.0107 0.0543 0.0441 -0.0359 0.0027 0.0086 0.0549 -0.0111 0.0341 0.0281 38 FE2 2px 0.0083 -0.0403 -0.0228 0.0550 -0.0075 0.0024 -0.0484 0.0052 -0.0399 -0.0173 39 FE2 2px -0.0951 0.0610 -0.1117 -0.5611 -0.0039 0.0513 -0.0352 -0.0274 -0.1330 -0.0192 40 FE2 2px 0.1695 -0.2303 -0.1484 0.3005 0.0043 -0.0436 -0.1759 0.1196 0.4823 -0.1106 41 FE2 2pz -0.0102 -0.0055 0.0006 -0.0002 -0.0032 -0.0004 0.0005 0.0013 -0.0002 -0.0011 42 FE2 2pz -0.0776 -0.0416 0.0049 -0.0012 -0.0246 -0.0033 0.0041 0.0099 -0.0017 -0.0090 43 FE2 2pz 0.0455 0.0128 -0.0018 -0.0012 -0.0073 0.0106 0.0231 0.0728 0.0086 0.0606 44 FE2 2pz 0.6658 0.3943 -0.0612 0.0364 0.0956 -0.4705 -0.4476 -1.4824 -0.1260 -0.8814 45 FE2 2pz -0.3772 -0.4979 0.0595 -0.0040 0.0689 0.0903 0.0173 -0.0583 -0.1678 -0.7163 46 FE2 3d0 -0.1222 0.0125 0.0042 -0.0089 -0.1409 0.0047 0.0686 0.2164 0.0156 0.1295 47 FE2 3d0 0.2639 -0.0457 -0.0089 0.0244 0.3314 -0.0611 -0.2114 -0.6895 -0.0399 -0.4068 48 FE2 3d0 0.9477 1.3706 -0.1632 0.0095 0.1018 -0.0308 -0.1064 -0.0088 0.0804 0.7503 49 FE2 3d1+ 0.1588 -0.1891 -0.0440 0.3902 -0.0708 0.1236 -0.0217 -0.0396 -0.0957 -0.0389 50 FE2 3d1+ -0.3356 0.3950 0.0708 -0.9696 0.1716 -0.2974 0.0431 0.1082 0.2754 0.0976 51 FE2 3d1+ 0.3316 -0.7063 0.3245 0.2597 -0.0324 0.0481 0.5473 -0.1535 -0.2973 -0.3079 52 FE2 3d2+ -0.2577 0.2835 -0.2258 0.2384 -0.0241 0.0348 -0.0941 0.0071 -0.0553 0.0082 53 FE2 3d2+ 0.6100 -0.7393 0.5300 -0.5818 0.0607 -0.0902 0.2419 -0.0072 0.1924 -0.0288 54 FE2 3d2+ -0.7315 1.4420 -0.5128 0.1394 -0.0354 0.0730 -0.8349 0.1260 -0.0223 0.0806 55 FE2 4f0 -0.0002 -0.0018 0.0004 -0.0006 -0.0022 0.0011 0.0031 0.0081 0.0001 0.0036 56 FE2 4f1+ -0.0002 -0.0007 0.0017 0.0036 -0.0012 0.0022 0.0002 -0.0008 0.0014 -0.0026 57 FE2 4f2+ 0.0008 -0.0019 -0.0015 0.0038 0.0001 -0.0012 -0.0031 0.0011 -0.0004 -0.0007 58 FE2 4f3+ 0.0004 0.0000 0.0001 0.0000 -0.0014 0.0005 0.0017 0.0043 -0.0003 0.0026 59 H1 1s 0.0167 -0.1070 0.0856 -0.3166 -0.7890 -0.0014 -0.3058 -0.1736 -0.7188 -0.2236 60 H1 1s 0.1296 -0.0876 -0.3278 0.9057 1.4803 -0.1602 0.6335 0.3787 1.5487 0.5342 61 H23 1s 0.0801 0.1509 -0.0721 0.2709 -1.1191 -0.8948 0.3372 0.0442 0.6976 0.0476 62 H23 1s -0.1688 0.1584 0.3066 -0.8350 1.9399 1.8977 -0.7081 -0.1975 -1.3804 0.0204 63 O1 1s -0.0066 -0.0148 0.0283 -0.1316 -0.0269 0.0558 -0.0136 -0.0263 -0.0159 -0.0011 64 O1 1s 0.0754 -0.1117 -0.0104 -0.0341 -0.2205 -0.0284 -0.0582 -0.0660 -0.2597 0.0203 65 O1 2px -0.0368 0.0054 0.0546 -0.0122 0.2338 0.0752 0.0240 0.0714 0.2988 0.0461 66 O1 2px -0.0354 -0.0055 0.0847 -0.4123 -0.2240 0.0915 0.0198 -0.1085 -0.1276 -0.0144 67 O1 2px -0.1117 0.0753 0.2324 -0.8510 -0.9050 0.3157 -0.3682 -0.3789 -1.0521 -0.1955 68 O1 2pz 0.0210 -0.0027 0.0856 -0.0657 0.0260 -0.0814 0.0910 0.1181 -0.0204 0.2113 69 O1 2pz 0.1247 0.1208 -0.0245 -0.1908 0.1472 -0.2044 -0.0771 -0.1895 0.0018 -0.4537 70 O1 2pz -1.5969 -0.8465 -0.4636 -0.1156 -0.0332 0.2044 -0.3725 -0.5066 0.2176 0.2199 71 O1 3d0 0.0040 -0.0192 -0.0204 -0.0044 0.0391 0.0010 0.0197 0.0038 0.0769 0.0242 72 O1 3d1+ 0.0191 0.0146 0.0110 -0.0470 0.0398 -0.0763 0.0101 -0.0204 -0.0158 -0.0253 73 O1 3d2+ 0.0047 -0.0137 0.0234 -0.0617 -0.1113 0.0096 -0.0537 -0.0179 -0.0888 -0.0298 74 O23 1s -0.0167 -0.0039 -0.0281 0.1309 0.0168 -0.0815 0.0132 0.0190 0.0079 -0.0223 75 O23 1s 0.1572 0.1680 0.0036 0.0155 -0.3416 -0.2354 0.0576 -0.0046 0.2913 -0.0187 76 O23 2px 0.1098 -0.0450 -0.1394 -0.0937 -0.1740 -0.1943 -0.0284 0.0250 0.0560 -0.0414 77 O23 2px -0.0548 0.0043 0.1985 -0.0452 0.1041 0.2336 -0.0147 -0.0098 0.0756 0.1009 78 O23 2px -0.5770 1.4432 0.6170 -0.2511 0.4900 0.7342 -0.4944 -0.1395 -1.1720 -0.3456 79 O23 2py -0.0962 0.0961 0.1420 0.0225 -0.3550 -0.1987 0.0293 -0.0243 0.2550 -0.0738 80 O23 2py 0.1627 -0.0079 -0.0156 -0.4413 0.2152 0.3421 0.0608 -0.0279 -0.0641 0.1875 81 O23 2py 0.4217 -0.7662 -0.1032 -0.7790 0.9219 0.9587 -0.1325 -0.0634 -0.5832 0.1225 82 O23 2pz -0.0327 0.0076 -0.0798 0.0648 -0.0845 0.1257 0.0027 0.2154 0.0940 0.2299 83 O23 2pz 0.3018 0.1746 -0.0211 0.1955 0.0316 0.1529 -0.1775 -0.5753 -0.1792 -0.5150 84 O23 2pz -2.8084 -3.6615 1.0418 0.1197 0.2070 -0.3028 0.4225 -0.8724 0.2616 -1.0050 85 O23 3d2- 0.0016 0.0466 0.0132 0.0493 -0.1285 -0.1159 0.0474 0.0164 0.0855 0.0099 86 O23 3d1- -0.0351 0.0033 -0.0287 -0.0550 0.0111 -0.0435 0.0305 0.0727 -0.0025 0.0422 87 O23 3d0 -0.0451 0.0229 0.0188 0.0059 0.0541 0.0425 -0.0295 -0.0228 -0.0698 -0.0131 88 O23 3d1+ 0.0096 -0.0280 0.0822 -0.0030 0.0059 -0.0252 0.0288 0.0435 -0.0076 0.0159 89 O23 3d2+ -0.0640 0.0462 0.0671 -0.0250 0.0779 0.0599 -0.0430 0.0030 -0.0275 -0.0083 90 N12 1s -0.0778 -0.0115 0.0112 0.0019 -0.0051 0.0109 -0.0006 0.0011 -0.0054 -0.0028 91 N12 2px 0.2963 0.1046 -0.1806 -0.0636 0.1213 -0.2487 -0.2867 0.0513 -0.0584 -0.1001 92 N12 2px -0.4106 -0.1549 -0.2110 -0.1013 0.0585 0.1127 0.1211 -0.1834 0.1398 0.0791 93 N12 2py 0.5019 0.1125 0.0691 0.0890 0.0718 -0.0900 0.2024 -0.2454 0.0861 0.0976 94 N12 2py -0.8536 -0.3938 0.4257 0.1338 0.1552 0.0147 -0.1394 -0.1198 -0.2878 -0.4071 95 N12 2pz 0.2832 0.0487 -0.1162 -0.0161 -0.0702 -0.0849 -0.0002 0.3403 -0.1153 -0.0241 96 N12 2pz -0.4788 -0.0889 -0.0356 -0.0103 -0.0117 -0.1200 -0.0245 -0.1563 -0.0376 0.1697 97 N3 1s -0.0362 -0.0673 -0.0024 -0.0004 0.0070 -0.0194 0.0089 0.0093 0.0040 0.0044 98 N3 2px -0.1674 -0.2542 0.0981 0.0161 -0.1266 0.2082 0.1057 0.0269 0.2260 0.0966 99 N3 2px 0.3439 0.4328 0.0973 0.0820 0.0455 -0.2956 -0.0030 0.1582 -0.3545 -0.0515 100 N3 2pz 0.2555 0.4077 0.0637 -0.0410 -0.1964 0.4034 -0.0342 -0.0783 0.1603 0.0450 101 N3 2pz -0.4000 -0.7299 0.0974 0.0903 0.1391 -0.4504 0.1690 0.1331 -0.0553 -0.0253 102 N45 1s 0.0179 0.0527 0.0074 -0.0168 0.0065 0.0007 0.0017 -0.0060 -0.0182 -0.0050 103 N45 2px -0.0264 -0.1744 0.0099 0.0480 -0.0054 -0.0366 -0.6935 0.4873 0.5226 -0.6908 104 N45 2px 0.3523 0.0405 0.0693 0.0703 0.0242 0.1079 0.8288 -0.2935 -0.5622 0.7491 105 N45 2py -0.1482 -0.1688 -0.1706 0.2251 -0.0896 0.2259 0.7020 0.0923 -0.3016 -0.2815 106 N45 2py 0.1421 1.0174 -0.1568 -0.1284 0.0815 0.0205 -0.7153 0.2018 0.0907 0.5041 107 N45 2pz 0.0440 0.2621 -0.0035 -0.2198 0.0394 0.2115 0.4897 0.4445 -0.1490 -0.8609 108 N45 2pz -0.1318 -0.0431 -0.0759 0.1056 0.0503 -0.1830 -0.4981 -0.4016 0.4208 1.1232 109 N6 1s 0.0242 -0.0112 -0.0124 0.0172 0.0017 0.0006 -0.0079 0.0035 0.0097 -0.0083 110 N6 2px 0.1259 -0.0327 -0.1722 0.2318 -0.0111 0.0202 0.1310 -0.1972 0.2107 -0.2157 111 N6 2px -0.3766 0.0338 0.0115 -0.0828 -0.0636 0.0169 -0.1697 -0.0562 -0.3263 0.1259 112 N6 2pz 0.1033 -0.0588 -0.0135 0.2120 0.0026 0.0710 -0.3322 0.3269 -0.2590 0.1673 113 N6 2pz -0.0967 0.0007 0.0909 -0.0990 0.0179 -0.0278 0.3357 -0.3547 0.0943 -0.0056 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2777 1.2942 1.3203 1.3253 1.3766 1.4156 1.4455 1.4566 1.6331 2.1123 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0282 0.0039 -0.0040 -0.0045 -0.0068 0.0002 -0.0012 -0.0005 0.0238 0.0340 2 FE1 1s -0.0720 0.0066 0.0031 0.0039 -0.0259 0.0041 -0.0323 -0.0079 0.0220 0.1428 3 FE1 1s -0.0655 0.0248 -0.0724 -0.0843 0.0234 -0.0177 0.1525 0.0329 0.2653 -0.1549 4 FE1 1s 0.0794 -0.0899 0.4270 0.4673 -0.0683 0.0510 -0.8620 -0.1732 -1.6101 0.5853 5 FE1 1s 2.0131 -0.3625 0.1849 0.4105 0.5793 -0.2518 4.7308 0.9948 0.0664 3.1347 6 FE1 1s 0.2233 -0.0419 0.1913 0.1961 0.0613 -0.0101 0.1909 0.0380 0.1103 0.3691 7 FE1 2px -0.0008 -0.0004 0.0062 -0.0037 0.0074 -0.0371 -0.0045 -0.0013 0.0004 0.0004 8 FE1 2px -0.0061 -0.0027 0.0477 -0.0284 0.0564 -0.2850 -0.0350 -0.0091 0.0033 0.0034 9 FE1 2px 0.0043 -0.0148 -0.0602 0.0357 -0.0301 0.2450 0.0402 -0.0430 -0.0031 -0.0042 10 FE1 2px 0.1072 0.0753 0.2562 -0.1315 -0.1077 -0.4299 -0.2818 1.1556 0.0173 0.0112 11 FE1 2px -0.1550 0.3974 -0.1868 0.1099 -0.2672 -0.1105 0.0100 -0.1899 -0.0098 -0.0024 12 FE1 2pz -0.0010 -0.0004 -0.0019 -0.0020 -0.0041 -0.0017 0.0167 0.0025 0.0165 0.0111 13 FE1 2pz -0.0075 -0.0032 -0.0143 -0.0152 -0.0314 -0.0128 0.1291 0.0194 0.1286 0.0881 14 FE1 2pz 0.0532 -0.0079 0.0292 0.0330 0.0284 0.0087 -0.0834 -0.0118 -0.1989 -0.0752 15 FE1 2pz -0.6956 0.1636 -0.2651 -0.3382 -0.0065 -0.0433 0.2924 0.0615 1.0476 -0.9261 16 FE1 2pz -0.4321 0.1217 -0.5111 -0.5552 -0.1677 0.0557 -0.9200 -0.1887 -0.1555 -1.0729 17 FE1 3d0 -0.1866 0.0376 -0.0718 -0.0800 -0.0303 0.0194 -0.2102 -0.0418 0.0917 -0.0275 18 FE1 3d0 0.4728 -0.0981 0.1757 0.2006 0.0701 -0.0458 0.5388 0.1064 -0.1892 0.1624 19 FE1 3d0 -0.5148 0.1307 -0.6194 -0.6680 -0.2816 0.0267 -0.8604 -0.1891 -0.9010 0.2393 20 FE1 3d1+ 0.0292 0.2038 0.1482 -0.0682 0.2156 -0.0662 -0.0231 -0.0073 0.0038 0.0000 21 FE1 3d1+ -0.0399 -0.4987 -0.4146 0.2419 -0.4095 0.4588 0.1194 -0.1227 -0.0104 -0.0009 22 FE1 3d1+ 0.3230 0.6733 -0.1281 -0.0977 0.3596 -0.1008 0.0547 -0.7041 -0.0070 -0.0128 23 FE1 3d2+ 0.0727 -0.0383 -0.0169 -0.0635 -0.1345 0.0191 0.0176 -0.0532 -0.0033 -0.0001 24 FE1 3d2+ -0.2134 0.1242 0.0573 0.1247 0.2671 -0.2503 -0.0872 0.2323 0.0089 0.0007 25 FE1 3d2+ 0.6801 0.6408 -0.3730 0.1555 -0.1385 0.3443 -0.0299 0.2469 -0.0029 -0.0027 26 FE1 4f0 0.0027 -0.0002 0.0008 0.0005 0.0001 -0.0016 0.0136 0.0024 0.0077 0.0081 27 FE1 4f1+ -0.0005 0.0005 -0.0029 0.0040 -0.0025 0.0128 0.0014 0.0013 0.0000 -0.0002 28 FE1 4f2+ -0.0008 -0.0007 -0.0029 0.0031 0.0014 -0.0111 -0.0034 0.0098 0.0004 0.0001 29 FE1 4f3+ -0.0031 0.0001 0.0002 -0.0005 0.0010 -0.0011 0.0088 0.0018 0.0064 0.0040 30 FE2 1s 0.0237 -0.0062 0.0140 0.0153 -0.0020 0.0007 -0.0024 -0.0019 0.0359 0.1616 31 FE2 1s 0.0531 -0.0161 0.0455 0.0480 -0.0021 -0.0016 0.0141 -0.0008 0.0727 0.6294 32 FE2 1s 0.1031 -0.0165 -0.0064 0.0005 -0.0227 0.0202 -0.1181 -0.0282 0.2211 -0.4725 33 FE2 1s -0.6140 0.1016 0.2242 0.1967 0.2539 -0.1028 0.6177 0.1733 -1.6363 -0.1013 34 FE2 1s -1.8296 0.3786 -0.5215 -0.7527 -0.6479 0.2626 -4.6745 -0.9965 0.0962 -3.6378 35 FE2 1s -0.2577 0.0387 -0.1107 -0.1170 -0.0359 0.0099 -0.1942 -0.0357 0.0545 -0.2623 36 FE2 2px -0.0041 -0.0051 0.0062 -0.0065 0.0043 -0.0467 -0.0054 -0.0037 0.0011 -0.0019 37 FE2 2px -0.0314 -0.0400 0.0478 -0.0503 0.0334 -0.3647 -0.0424 -0.0298 0.0086 -0.0153 38 FE2 2px 0.0255 0.0479 -0.0593 0.0639 -0.0340 0.3559 0.0320 0.0829 -0.0085 0.0189 39 FE2 2px 0.0889 -0.1606 0.1678 -0.1866 0.1090 -0.5300 0.1745 -1.2238 -0.0083 -0.0163 40 FE2 2px -0.0955 -0.1105 -0.0632 0.1015 0.1306 -0.1799 -0.0610 0.1215 0.0104 -0.0098 41 FE2 2pz -0.0014 0.0002 -0.0002 -0.0004 0.0013 -0.0024 0.0191 0.0041 -0.0273 -0.1235 42 FE2 2pz -0.0112 0.0017 -0.0012 -0.0031 0.0099 -0.0184 0.1495 0.0322 -0.2154 -0.9919 43 FE2 2pz 0.0652 -0.0125 0.0156 0.0205 -0.0093 0.0166 -0.1150 -0.0271 0.3025 1.2487 44 FE2 2pz -0.8539 0.1877 -0.1162 -0.1992 0.1223 -0.0696 0.2130 0.0770 -1.1662 -1.6220 45 FE2 2pz -0.8382 0.1201 -0.0003 -0.0476 -0.0817 0.0424 -0.9571 -0.1884 0.0731 -0.9449 46 FE2 3d0 0.1385 -0.0255 0.0256 0.0310 0.0079 -0.0131 0.1672 0.0303 0.0545 0.0080 47 FE2 3d0 -0.4363 0.0829 -0.0837 -0.1033 -0.0252 0.0375 -0.5101 -0.0922 -0.1166 -0.0614 48 FE2 3d0 0.9257 -0.1278 -0.0431 0.0189 0.1311 -0.0049 0.8784 0.1752 -1.0160 -0.1885 49 FE2 3d1+ 0.0678 0.0212 -0.0376 0.0455 0.0128 0.0365 0.0042 0.0001 -0.0007 0.0005 50 FE2 3d1+ -0.1817 -0.1280 0.1753 -0.2008 -0.0115 -0.3795 -0.0096 -0.1897 0.0034 -0.0021 51 FE2 3d1+ 0.3390 0.3662 0.0356 -0.2252 0.1999 -0.0320 0.0497 -0.7038 -0.0120 -0.0174 52 FE2 3d2+ 0.0227 -0.0411 0.0349 -0.0133 -0.0586 0.0147 0.0062 0.0367 -0.0011 0.0026 53 FE2 3d2+ -0.0721 0.0783 -0.0732 0.0002 0.2011 -0.2299 -0.0213 -0.2328 0.0041 -0.0087 54 FE2 3d2+ -0.0378 -0.6088 -0.2105 0.4720 -0.3149 0.4145 0.2280 -0.2098 0.0035 0.0121 55 FE2 4f0 0.0039 -0.0005 0.0008 0.0009 0.0013 -0.0017 0.0159 0.0031 -0.0105 -0.0016 56 FE2 4f1+ 0.0017 0.0024 -0.0028 0.0034 0.0021 0.0146 0.0012 0.0010 -0.0001 -0.0001 57 FE2 4f2+ 0.0013 0.0013 0.0038 -0.0036 -0.0035 0.0130 -0.0009 0.0133 0.0000 0.0006 58 FE2 4f3+ 0.0022 -0.0004 0.0017 0.0021 -0.0007 0.0015 -0.0107 -0.0022 0.0085 0.0112 59 H1 1s 0.2791 -0.1981 -0.0294 0.1168 -0.1583 0.2566 0.0348 0.0261 0.2916 -0.0477 60 H1 1s -0.6234 0.4845 -0.3818 -0.1118 0.3363 0.6816 0.1135 0.0193 1.0435 -0.1321 61 H23 1s -0.4758 0.2356 0.1153 -0.0454 0.1857 -0.2604 -0.0808 -0.0374 0.5889 -0.0956 62 H23 1s 1.2101 -0.5601 -0.1196 -0.3742 -0.5931 -0.6314 0.1786 -0.0128 2.0884 -0.2430 63 O1 1s 0.0052 0.0108 0.1121 -0.0631 0.0419 -0.0640 -0.0441 0.0086 -0.2858 0.2727 64 O1 1s 0.0692 -0.1080 0.0041 -0.0582 -0.0281 -0.1811 -0.0651 0.0092 -0.1941 0.4949 65 O1 2px -0.0510 0.1830 -0.1044 0.0495 0.1024 0.7168 0.0983 0.0493 0.5232 -0.0736 66 O1 2px -0.0335 -0.1288 0.4454 -0.2241 0.0361 -1.5775 -0.2412 -0.1057 -1.6135 0.1240 67 O1 2px 0.4814 -0.3406 0.2618 -0.1209 -0.0976 -0.1163 -0.0374 0.0306 -0.7912 0.0477 68 O1 2pz 0.1223 0.0724 0.0542 0.0931 -0.2224 0.0321 -0.6574 0.6741 0.0133 -0.0411 69 O1 2pz -0.3216 -0.2667 -0.2169 -0.2242 0.2734 -0.0504 1.1635 -1.3576 -0.0303 0.0151 70 O1 2pz -0.6746 -0.1058 0.1540 0.1714 -0.4773 0.0421 -1.5439 0.1763 0.0727 -0.3313 71 O1 3d0 -0.0348 0.0278 -0.0132 -0.0029 0.0319 -0.0572 -0.0170 -0.0035 -0.0067 0.2451 72 O1 3d1+ -0.0264 -0.0268 -0.0286 -0.0097 -0.0232 0.0123 0.0687 -0.1135 0.0054 0.1482 73 O1 3d2+ 0.0417 -0.0107 -0.0117 0.0282 -0.0051 0.0750 0.0097 0.0072 0.0566 0.1174 74 O23 1s -0.0231 -0.0071 -0.0776 0.1023 -0.0081 0.0599 -0.0437 -0.0174 -0.5635 0.5412 75 O23 1s -0.0605 0.1233 -0.0402 0.0252 0.0536 0.1799 -0.0644 -0.0303 -0.3701 0.9732 76 O23 2px -0.0561 0.0914 0.8267 -0.7036 -0.0649 0.6307 0.0234 0.0138 -0.5343 0.0714 77 O23 2px 0.0430 -0.0226 -1.2226 0.9889 0.1704 -1.0669 -0.0384 -0.0302 1.6398 -0.1208 78 O23 2px 0.9068 -0.3518 0.4076 -0.1498 -0.4715 0.8442 0.2474 0.0816 0.7801 -0.0188 79 O23 2py -0.1685 0.1775 -0.4662 0.5971 0.2558 0.4523 -0.0137 0.0521 -0.9068 0.1232 80 O23 2py 0.1761 -0.1544 0.9209 -1.1422 -0.2865 -1.1671 -0.0197 -0.1233 2.8085 -0.2094 81 O23 2py 0.2082 -0.2392 0.0653 -0.0489 0.0799 -0.5913 -0.0057 0.0015 1.3733 -0.0682 82 O23 2pz 0.3153 -0.1857 0.1145 0.1580 0.0982 0.1756 -0.8619 -0.9925 0.0168 -0.0845 83 O23 2pz -0.6754 0.5083 -0.1983 -0.3335 -0.0657 -0.3042 1.4229 1.9103 -0.0321 0.0482 84 O23 2pz -0.2940 0.2710 -0.1261 -0.2953 -0.1721 0.2419 -3.0610 -1.1780 0.1303 -0.6809 85 O23 3d2- -0.0528 0.0249 0.0685 -0.0606 0.0051 -0.0691 -0.0134 -0.0130 0.0967 0.1930 86 O23 3d1- 0.0284 -0.0475 -0.0121 0.0204 -0.0328 0.0251 -0.0424 -0.1405 -0.0193 -0.2510 87 O23 3d0 0.0458 -0.0273 -0.0079 -0.0181 -0.0368 0.0595 -0.0017 -0.0007 -0.0175 0.4781 88 O23 3d1+ 0.0270 -0.0071 -0.0041 0.0004 -0.0325 0.0196 -0.0298 -0.0379 -0.0114 -0.1339 89 O23 3d2+ 0.0331 0.0139 0.0700 -0.0699 -0.0065 0.0319 0.0037 -0.0048 -0.0557 -0.1174 90 N12 1s 0.0085 -0.0103 0.0058 0.0190 0.0123 0.0109 -0.0002 0.0073 -0.0103 0.0006 91 N12 2px 0.2197 0.9623 0.2094 0.3556 -0.5057 -0.1441 0.0778 -0.2313 0.0570 -0.0092 92 N12 2px -0.4497 -1.1238 -0.1083 -0.4144 0.4984 0.2090 -0.1255 0.0234 -0.1601 -0.0171 93 N12 2py -0.2054 -0.6401 0.3789 0.3012 -0.0760 0.0734 0.0413 0.0599 0.1098 -0.0142 94 N12 2py 0.1839 0.6271 -0.5459 -0.2182 -0.0263 0.0340 -0.2485 0.0994 -0.2920 -0.0371 95 N12 2pz 0.0431 0.1128 -0.7556 -0.8237 0.1122 0.0023 -0.1756 -0.0010 -0.0367 -0.0065 96 N12 2pz 0.0957 -0.3572 1.0500 1.0163 -0.1462 0.0803 -0.0286 0.1662 0.2906 -0.0936 97 N3 1s -0.0038 0.0085 0.0127 -0.0020 -0.0030 -0.0124 -0.0007 -0.0062 -0.0041 0.0001 98 N3 2px -0.2043 -0.0658 -0.1252 -0.0921 -0.7294 0.0080 0.0702 -0.1106 -0.0900 0.0111 99 N3 2px 0.3556 -0.1035 0.0057 0.1634 0.5519 0.1336 0.0538 0.1935 0.1863 0.0180 100 N3 2pz -0.0798 -0.0308 -0.1197 -0.0451 -0.2426 0.0368 -0.0039 -0.0282 -0.0114 -0.0008 101 N3 2pz 0.1489 0.2037 0.2262 0.2687 0.3396 -0.0757 -0.0659 -0.1917 0.1410 -0.0556 102 N45 1s -0.0090 0.0031 -0.0077 0.0111 -0.0003 0.0126 0.0034 -0.0034 -0.0129 0.0022 103 N45 2px 0.1320 -0.3681 0.0571 0.0599 -0.0678 -0.1060 -0.0553 0.1394 0.0712 0.0646 104 N45 2px 0.0427 0.5887 0.0556 -0.1626 0.1330 0.1367 0.0914 0.0733 -0.1910 0.0841 105 N45 2py -0.1442 0.1986 0.1137 -0.0070 0.0092 0.0110 -0.0325 -0.0448 0.1134 0.1120 106 N45 2py 0.3562 -0.4314 -0.2016 0.2743 -0.0573 0.1281 0.3146 -0.0860 -0.3093 0.1513 107 N45 2pz -0.2649 0.0388 0.1038 0.1571 -0.0243 0.0256 -0.1558 -0.0002 0.0103 -0.0840 108 N45 2pz 0.5555 -0.1593 -0.1815 -0.0633 -0.0179 -0.0095 -0.0150 0.1536 -0.2408 0.0522 109 N6 1s -0.0077 -0.0022 0.0090 -0.0077 0.0029 -0.0120 -0.0032 0.0041 -0.0055 0.0006 110 N6 2px 0.3932 -0.0431 0.0101 -0.0862 -0.0340 -0.0355 -0.0060 0.0381 -0.0678 -0.0672 111 N6 2px -0.4429 0.0328 -0.0952 0.1431 -0.0286 0.1575 -0.0508 -0.1085 0.1762 -0.0762 112 N6 2pz -0.5775 0.0253 0.0993 0.0481 0.0598 -0.0180 -0.0619 -0.0257 0.0080 -0.0415 113 N6 2pz 0.8077 0.0165 -0.0508 -0.1477 -0.0617 0.0661 0.0178 -0.1934 -0.1328 0.0216 Orbital 81 82 83 84 85 86 87 88 89 90 Energy 2.2023 2.2426 2.2554 2.3156 2.4482 2.4702 2.5063 2.5659 2.6768 2.6903 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0012 -0.0062 -0.1334 0.0034 -0.0043 0.2207 -0.0036 0.0044 -0.0028 -0.0620 2 FE1 1s 0.0048 -0.0222 -0.4845 0.0129 -0.0174 0.8759 -0.0208 0.0181 -0.0099 -0.2157 3 FE1 1s -0.0039 0.0108 0.2472 -0.0083 0.0143 -0.6955 0.0217 -0.0160 0.0021 0.0347 4 FE1 1s -0.0093 0.0594 0.9217 -0.0035 -0.0146 0.6295 -0.2430 0.0231 0.0282 0.5742 5 FE1 1s 0.1039 0.1786 4.0542 -0.0790 -0.0223 -0.9144 1.3410 -0.0710 -0.0988 -1.0763 6 FE1 1s 0.0062 0.0183 0.3712 -0.0060 -0.0017 -0.0351 0.1296 -0.0040 -0.0042 -0.0073 7 FE1 2px -0.0421 0.0126 0.0000 0.0826 -0.0411 -0.0020 0.0002 0.0988 0.0354 -0.0050 8 FE1 2px -0.3340 0.0997 -0.0003 0.6588 -0.3294 -0.0163 0.0013 0.7967 0.2883 -0.0404 9 FE1 2px 0.4161 -0.1146 -0.0002 -0.8036 0.4344 0.0214 -0.0012 -1.0356 -0.3221 0.0460 10 FE1 2px -1.0185 -0.0030 0.0005 0.6035 -0.9320 -0.0314 -0.0005 1.0893 0.0058 0.0165 11 FE1 2px -0.2966 -0.0001 -0.0003 0.1917 -0.1885 -0.0087 0.0028 0.2903 0.0851 0.0030 12 FE1 2pz 0.0012 -0.0054 -0.1030 0.0018 -0.0007 0.0410 -0.0638 0.0003 0.0041 0.0899 13 FE1 2pz 0.0093 -0.0431 -0.8185 0.0141 -0.0055 0.3292 -0.5133 0.0023 0.0330 0.7280 14 FE1 2pz -0.0103 0.0536 1.0297 -0.0182 0.0073 -0.4494 0.6166 -0.0039 -0.0400 -0.8754 15 FE1 2pz 0.0013 -0.1048 -1.9993 0.0323 -0.0060 0.8099 -0.6972 0.0082 0.0133 0.1189 16 FE1 2pz -0.0226 -0.0561 -1.1796 0.0206 0.0062 0.2527 -0.4433 0.0155 0.0192 0.1363 17 FE1 3d0 -0.0012 0.0004 -0.0057 0.0001 0.0000 0.0277 -0.0023 0.0005 0.0031 0.0579 18 FE1 3d0 0.0051 0.0032 0.0979 -0.0023 -0.0005 -0.0682 0.0617 -0.0024 -0.0074 -0.1042 19 FE1 3d0 -0.0176 0.0271 0.3937 -0.0019 0.0080 -0.2220 0.1773 0.0138 0.0109 0.0112 20 FE1 3d1+ -0.0519 0.0455 -0.0028 -0.0114 -0.0442 -0.0024 -0.0005 0.0476 -0.0759 0.0078 21 FE1 3d1+ 0.2516 -0.0823 0.0073 0.0151 0.1871 0.0062 0.0019 -0.0935 0.2287 -0.0350 22 FE1 3d1+ 0.3274 0.1735 -0.0133 -0.0305 0.4342 0.0085 0.0018 -0.5545 -0.1373 0.0033 23 FE1 3d2+ 0.0244 0.0096 -0.0020 -0.0947 -0.0014 0.0001 0.0003 0.0229 0.0461 -0.0062 24 FE1 3d2+ -0.1194 -0.0514 0.0067 0.2413 -0.0461 -0.0011 -0.0012 -0.0577 -0.1505 0.0262 25 FE1 3d2+ -0.1749 -0.1138 0.0067 0.3768 -0.0018 -0.0096 0.0010 0.2847 0.0185 -0.0079 26 FE1 4f0 0.0002 0.0000 -0.0040 0.0001 -0.0003 0.0088 0.0108 0.0003 -0.0008 -0.0192 27 FE1 4f1+ 0.0120 0.0036 -0.0005 0.0017 0.0086 0.0003 -0.0001 -0.0014 0.0040 -0.0008 28 FE1 4f2+ -0.0119 -0.0088 0.0004 0.0136 -0.0070 -0.0001 -0.0003 0.0040 -0.0122 0.0025 29 FE1 4f3+ 0.0001 -0.0007 -0.0142 0.0001 -0.0002 0.0135 0.0065 0.0001 -0.0008 -0.0194 30 FE2 1s 0.0014 0.0051 0.0663 0.0003 -0.0017 0.1372 -0.2553 0.0012 0.0023 -0.0405 31 FE2 1s 0.0058 0.0195 0.2549 0.0016 -0.0071 0.5884 -1.0385 0.0055 0.0109 -0.1401 32 FE2 1s -0.0063 -0.0132 -0.1692 -0.0022 0.0069 -0.5976 0.8846 -0.0065 -0.0163 0.0011 33 FE2 1s 0.0153 -0.0203 -0.3961 0.0121 -0.0160 1.3753 -0.4287 0.0185 0.0319 0.4892 34 FE2 1s -0.1066 -0.1882 -4.0503 0.0693 0.0437 -0.1854 -0.9643 0.0530 0.0762 0.6252 35 FE2 1s -0.0059 -0.0204 -0.4292 0.0076 -0.0007 0.0793 -0.1250 0.0042 0.0087 0.1339 36 FE2 2px 0.1225 -0.0057 0.0017 0.0235 0.0712 0.0001 -0.0006 0.0467 -0.0331 0.0010 37 FE2 2px 0.9877 -0.0463 0.0137 0.1909 0.5805 0.0006 -0.0048 0.3834 -0.2740 0.0084 38 FE2 2px -1.2480 0.0656 -0.0177 -0.2340 -0.7750 -0.0017 0.0055 -0.4728 0.2774 -0.0067 39 FE2 2px 1.3045 -0.2288 0.0229 -0.1679 1.1137 0.0197 0.0010 -0.2056 0.5775 -0.0199 40 FE2 2px 0.3913 -0.0774 0.0057 -0.0570 0.2609 0.0034 0.0006 0.0005 0.1208 0.0011 41 FE2 2pz -0.0017 -0.0023 -0.0395 0.0002 0.0008 -0.0452 -0.0646 -0.0006 -0.0010 -0.0378 42 FE2 2pz -0.0133 -0.0188 -0.3193 0.0013 0.0069 -0.3695 -0.5285 -0.0046 -0.0083 -0.3108 43 FE2 2pz 0.0165 0.0260 0.4402 -0.0022 -0.0091 0.4623 0.6337 0.0055 0.0097 0.3815 44 FE2 2pz -0.0056 -0.0911 -1.5465 0.0193 0.0105 0.0204 -0.3779 0.0025 0.0265 0.3532 45 FE2 2pz -0.0242 -0.0624 -1.3120 0.0224 0.0047 0.0362 -0.3303 0.0133 0.0254 0.3494 46 FE2 3d0 0.0009 0.0016 0.0329 -0.0007 -0.0005 0.0112 0.0164 -0.0003 0.0015 0.0473 47 FE2 3d0 -0.0040 -0.0085 -0.1850 0.0039 0.0005 0.0082 -0.0666 0.0019 -0.0003 -0.0566 48 FE2 3d0 0.0436 -0.0389 -0.3219 -0.0059 0.0103 0.0230 -0.1953 -0.0191 0.0002 0.0722 49 FE2 3d1+ -0.0188 -0.0313 0.0022 0.0342 -0.0399 -0.0012 -0.0012 0.0463 -0.1038 0.0060 50 FE2 3d1+ 0.0511 0.0385 -0.0040 -0.1457 0.0966 0.0053 0.0049 -0.2667 0.4838 -0.0201 51 FE2 3d1+ 0.3465 -0.2039 0.0048 -0.0813 0.6573 0.0059 0.0018 0.0421 0.1844 0.0029 52 FE2 3d2+ -0.0542 0.0198 -0.0012 -0.0245 0.0524 0.0002 -0.0009 0.0474 -0.0710 0.0029 53 FE2 3d2+ 0.1329 -0.0835 0.0035 0.0426 -0.1335 0.0005 0.0040 -0.2050 0.3310 -0.0109 54 FE2 3d2+ 0.5151 -0.2065 0.0290 0.0543 0.0913 0.0036 -0.0052 0.1233 0.0157 -0.0132 55 FE2 4f0 -0.0001 0.0002 0.0081 -0.0003 -0.0003 -0.0005 0.0257 -0.0001 0.0005 0.0112 56 FE2 4f1+ -0.0016 0.0059 -0.0004 0.0081 -0.0056 -0.0003 -0.0003 0.0143 -0.0205 0.0003 57 FE2 4f2+ -0.0116 0.0135 -0.0007 0.0004 0.0024 0.0000 -0.0002 0.0180 -0.0402 0.0017 58 FE2 4f3+ -0.0002 0.0002 0.0016 -0.0001 0.0000 -0.0014 -0.0233 -0.0003 -0.0006 -0.0141 59 H1 1s 0.1073 -0.0099 0.0196 0.1122 0.0228 0.1506 -0.1071 0.0239 -0.3679 -0.3839 60 H1 1s 0.1988 -0.2825 -0.0132 0.2607 0.1161 -0.3182 0.1533 0.4355 0.2698 0.1317 61 H23 1s -0.1163 0.0200 0.0293 -0.1093 -0.0285 0.2979 -0.2086 -0.0210 0.3185 -0.7132 62 H23 1s -0.2093 0.2736 -0.0941 -0.2679 -0.1111 -0.6221 0.3041 -0.4538 -0.2620 0.2616 63 O1 1s -0.0759 0.7810 -0.1846 -0.2570 -0.0815 0.4476 -0.3215 -0.3868 -0.4629 -0.4680 64 O1 1s -0.2829 1.1965 -0.3200 -0.5705 -0.2318 0.8246 -0.5081 -0.9893 -0.8327 -0.6945 65 O1 2px 0.1565 0.0314 0.0060 0.1462 0.0597 0.0204 -0.0627 0.1882 -0.0842 -0.1876 66 O1 2px -0.3860 0.0056 0.0337 -0.3526 -0.1500 -0.1696 0.1851 -0.4094 0.4124 0.6220 67 O1 2px -0.2014 0.2524 0.0872 -0.2702 -0.1368 0.4114 -0.2066 -0.5325 -0.3553 -0.1405 68 O1 2pz -0.0206 -0.0034 -0.0149 0.0145 -0.0299 -0.0405 -0.1064 0.0561 -0.1347 0.0421 69 O1 2pz 0.3110 -0.0297 -0.0660 -0.1367 0.2677 0.1215 0.1786 -0.2911 0.4810 -0.0986 70 O1 2pz 0.6523 -0.0929 -0.3123 -0.2637 0.2945 -0.0105 -0.0398 -0.2020 0.0129 0.0938 71 O1 3d0 -0.2073 -0.3855 -0.2510 -0.3984 0.1770 -0.2537 -0.0199 0.1361 -0.3009 -0.3418 72 O1 3d1+ -0.2525 0.0491 0.2784 0.1567 -0.0420 -0.2120 -0.4007 0.2471 -0.6511 0.1368 73 O1 3d2+ -0.0825 -0.2885 -0.1312 -0.1843 0.1463 -0.3081 0.0897 0.3147 0.3133 0.2151 74 O23 1s 0.0908 -0.7920 -0.2134 0.2747 0.0679 0.8857 -0.6415 0.4024 0.4127 -0.9320 75 O23 1s 0.3088 -1.2142 -0.3886 0.6018 0.2052 1.6197 -1.0150 1.0178 0.7568 -1.3999 76 O23 2px 0.0707 -0.0005 -0.0037 0.0148 0.0795 -0.0239 0.0610 0.1939 0.0133 0.1752 77 O23 2px -0.1696 0.0833 -0.0493 -0.0233 -0.2136 0.1748 -0.1790 -0.5213 0.0014 -0.5787 78 O23 2px -0.0956 -0.0305 -0.1055 -0.1364 -0.1167 -0.3969 0.1987 -0.4862 -0.4138 0.1261 79 O23 2py 0.1506 0.0308 -0.0051 0.1599 0.0263 -0.0404 0.1061 0.1063 -0.0787 0.3058 80 O23 2py -0.3773 -0.0283 -0.0835 -0.3868 -0.0659 0.3006 -0.3114 -0.1722 0.3823 -1.0068 81 O23 2py -0.1898 0.2854 -0.2130 -0.2366 -0.0845 -0.6963 0.3563 -0.3589 -0.1660 0.2492 82 O23 2pz 0.0188 0.0011 -0.0323 -0.0148 0.0337 -0.0764 -0.2094 -0.0589 0.1418 0.0533 83 O23 2pz -0.3082 0.0193 -0.1327 0.1423 -0.2786 0.2153 0.3442 0.2988 -0.4922 -0.0884 84 O23 2pz -0.7451 0.0756 -0.6731 0.2933 -0.2669 -0.0612 -0.0660 0.2538 0.0376 0.1943 85 O23 3d2- 0.1353 -0.2329 -0.2296 0.4864 -0.2892 -0.5285 0.1567 -0.5959 -0.3615 0.3535 86 O23 3d1- 0.0658 -0.0483 -0.4808 -0.1210 -0.6112 0.3414 0.6778 0.3998 -0.6523 -0.1041 87 O23 3d0 0.2245 0.3361 -0.5379 0.4077 -0.1674 -0.5261 -0.0312 -0.1487 0.2569 -0.6441 88 O23 3d1+ -0.6138 0.0898 -0.2816 0.5500 0.9653 0.2155 0.3956 -0.1708 -0.2083 -0.0676 89 O23 3d2+ 0.0539 -0.9216 0.2028 0.4694 -0.2260 0.3128 -0.0920 -0.3860 -0.0593 -0.1994 90 N12 1s 0.0013 0.0005 -0.0023 -0.0004 -0.0005 0.0074 -0.0060 0.0011 0.0018 0.0108 91 N12 2px 0.0350 0.0111 -0.0584 0.0207 0.0094 0.0308 -0.0258 0.0143 0.0219 0.0289 92 N12 2px -0.0130 -0.0014 -0.0537 -0.2747 -0.0236 0.0659 -0.0353 -0.1318 0.0157 0.0154 93 N12 2py -0.0182 -0.0015 -0.1012 0.0135 -0.0321 0.0533 -0.0450 0.0431 0.0234 0.0512 94 N12 2py 0.0035 -0.0296 -0.0838 0.1654 0.0604 0.1024 -0.0596 0.0584 0.0148 0.0277 95 N12 2pz 0.0023 0.0159 -0.0591 0.0245 -0.0188 0.0445 -0.0471 0.0285 0.0214 0.0396 96 N12 2pz -0.0545 -0.0683 0.0083 -0.0466 -0.0809 -0.0411 0.0395 0.1203 0.0274 0.0803 97 N3 1s -0.0011 -0.0004 -0.0015 0.0006 0.0008 0.0036 -0.0029 -0.0019 -0.0014 0.0061 98 N3 2px 0.0003 0.0132 0.0650 0.0216 -0.0235 -0.0340 0.0282 0.0507 0.0320 -0.0376 99 N3 2px 0.0059 -0.0231 0.0473 -0.0006 0.0406 -0.0592 0.0342 -0.0296 0.0089 -0.0193 100 N3 2pz -0.0007 -0.0206 -0.0283 -0.0213 0.0167 0.0239 -0.0238 -0.0254 -0.0165 0.0229 101 N3 2pz 0.0505 0.0685 -0.0034 0.0454 0.0815 -0.0190 0.0213 -0.1240 -0.0266 0.0435 102 N45 1s -0.0002 0.0014 0.0030 0.0012 0.0003 0.0085 0.0022 0.0018 -0.0025 0.0052 103 N45 2px 0.0101 0.0176 0.0332 0.0296 -0.0029 0.0207 0.0161 0.0322 -0.0185 0.0133 104 N45 2px -0.2373 0.0389 0.0552 -0.1330 0.0338 0.0622 -0.0341 -0.0774 -0.1087 -0.0008 105 N45 2py 0.0437 0.0047 0.0585 0.0037 0.0506 0.0381 0.0278 0.0200 -0.0245 0.0231 106 N45 2py 0.1633 -0.0503 0.1220 0.0612 -0.0536 0.1039 -0.0613 0.0604 -0.0052 -0.0219 107 N45 2pz -0.0421 -0.0164 -0.0431 -0.0174 -0.0286 -0.0453 -0.0210 -0.0179 0.0217 -0.0148 108 N45 2pz -0.0035 0.0537 -0.0490 0.0314 -0.1402 0.0293 -0.0462 -0.0307 -0.0413 -0.0621 109 N6 1s 0.0009 -0.0013 0.0013 -0.0010 -0.0009 0.0039 0.0013 -0.0014 0.0027 0.0025 110 N6 2px 0.0432 0.0055 -0.0344 0.0178 0.0447 -0.0221 -0.0165 0.0314 -0.0319 -0.0109 111 N6 2px -0.0022 -0.0258 -0.0586 -0.0066 -0.0294 -0.0585 0.0322 0.0213 -0.0545 0.0099 112 N6 2pz 0.0371 0.0143 -0.0208 0.0188 0.0272 -0.0224 -0.0110 0.0182 -0.0230 -0.0059 113 N6 2pz 0.0281 -0.0695 -0.0237 -0.0365 0.1551 0.0164 -0.0228 0.0218 0.0398 -0.0311 Orbital 91 92 93 94 95 96 97 98 99 100 Energy 2.7118 2.8499 3.0671 3.2736 3.5296 4.9470 4.9562 4.9981 5.0075 5.2158 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0050 -0.2675 -0.0016 0.4569 0.4256 0.0000 -0.0253 -0.0003 0.0319 0.0161 2 FE1 1s -0.0182 -1.1079 -0.0070 2.0275 1.9626 0.0000 -0.1239 -0.0013 0.1601 0.0800 3 FE1 1s 0.0072 1.0196 0.0076 -2.2641 -2.4181 0.0000 0.1668 0.0018 -0.2285 -0.1100 4 FE1 1s 0.0261 -0.2916 -0.0037 3.1353 3.1283 -0.0008 -0.3568 -0.0026 0.3208 0.1696 5 FE1 1s -0.0096 -0.1805 0.0215 -1.5266 -0.8307 0.0084 -0.2090 -0.0007 0.1720 0.2937 6 FE1 1s 0.0018 -0.0102 0.0012 0.1861 0.0270 0.0007 -0.0361 0.0002 0.0098 0.0392 7 FE1 2px 0.0652 0.0002 0.0195 -0.0002 0.0000 -0.0013 0.0000 0.0032 0.0000 0.0000 8 FE1 2px 0.5297 0.0015 0.1614 -0.0013 0.0000 -0.0118 -0.0001 0.0297 0.0002 -0.0005 9 FE1 2px -0.6136 -0.0026 -0.1253 0.0018 0.0002 0.0170 0.0001 -0.0445 -0.0003 0.0010 10 FE1 2px -0.2709 0.0110 -0.7066 -0.0018 -0.0037 0.0078 -0.0009 0.0519 0.0008 0.0035 11 FE1 2px -0.0655 0.0043 -0.1046 0.0017 0.0057 -0.0125 -0.0008 -0.0048 0.0010 0.0025 12 FE1 2pz 0.0047 0.0481 0.0001 -0.0116 -0.0074 0.0000 0.0013 0.0000 -0.0015 -0.0007 13 FE1 2pz 0.0385 0.3934 0.0006 -0.0961 -0.0613 -0.0001 0.0119 0.0001 -0.0142 -0.0087 14 FE1 2pz -0.0456 -0.4676 -0.0007 0.2035 0.2309 0.0002 -0.0298 -0.0001 0.0432 0.0259 15 FE1 2pz -0.0008 -0.1366 -0.0044 -2.1406 -1.7851 -0.0011 0.2939 0.0025 -0.2206 -0.2260 16 FE1 2pz -0.0023 0.0677 -0.0049 -0.0058 -0.0115 -0.0023 0.0800 0.0005 -0.0493 -0.1151 17 FE1 3d0 0.0022 -0.0447 -0.0003 -0.0615 -0.0555 -0.0001 0.0184 0.0002 -0.0173 -0.0083 18 FE1 3d0 -0.0027 0.1787 0.0023 0.3397 0.1392 0.0003 -0.0679 -0.0007 0.0415 0.0357 19 FE1 3d0 -0.0063 -0.1936 -0.0044 1.0244 0.6885 -0.0010 -0.0621 -0.0005 0.1062 0.0944 20 FE1 3d1+ -0.0799 0.0010 -0.1128 -0.0004 -0.0006 -0.0015 0.0000 -0.0032 -0.0001 0.0005 21 FE1 3d1+ 0.4352 -0.0040 0.5173 -0.0005 0.0014 -0.0076 0.0001 0.0375 0.0004 -0.0029 22 FE1 3d1+ 0.0740 -0.0022 0.2273 0.0058 0.0040 0.0039 -0.0008 -0.0349 -0.0016 -0.0019 23 FE1 3d2+ 0.0736 0.0001 0.0298 -0.0001 -0.0004 -0.0005 0.0000 0.0015 0.0000 0.0003 24 FE1 3d2+ -0.3380 0.0010 -0.2037 0.0001 0.0011 0.0062 0.0000 -0.0205 0.0002 -0.0003 25 FE1 3d2+ 0.1282 0.0044 -0.2498 0.0040 -0.0021 -0.0027 -0.0006 0.0302 -0.0016 0.0020 26 FE1 4f0 -0.0010 -0.0013 0.0004 0.0332 -0.0703 0.0002 -0.0163 -0.0004 -0.1077 -0.6792 27 FE1 4f1+ 0.0183 -0.0002 0.0364 0.0004 0.0009 -0.0130 0.0001 0.0753 0.0003 0.1481 28 FE1 4f2+ -0.0307 0.0003 -0.0516 0.0002 0.0000 0.0112 -0.0001 -0.0708 0.0001 0.0804 29 FE1 4f3+ -0.0012 -0.0075 0.0004 -0.0128 -0.0761 -0.0001 0.0268 0.0006 -0.1038 0.7096 30 FE2 1s -0.0031 -0.3765 -0.0036 -0.4757 0.1878 0.0003 0.0154 0.0000 0.0335 -0.0187 31 FE2 1s -0.0114 -1.6314 -0.0161 -2.1886 0.8977 0.0012 0.0769 -0.0002 0.1748 -0.0930 32 FE2 1s 0.0042 1.7030 0.0185 2.6569 -1.1945 -0.0013 -0.1058 0.0003 -0.2701 0.1270 33 FE2 1s 0.0191 -1.4979 -0.0219 -3.9587 1.4193 0.0013 0.1693 -0.0002 0.4458 -0.2838 34 FE2 1s -0.0081 0.8424 -0.0179 1.5492 0.1334 -0.0093 0.2601 0.0015 -0.2340 -0.2558 35 FE2 1s 0.0046 -0.0246 -0.0006 -0.1728 -0.0421 -0.0004 0.0402 -0.0002 -0.0218 -0.0355 36 FE2 2px 0.0067 -0.0002 0.0133 0.0000 0.0001 -0.0001 0.0000 0.0009 0.0000 -0.0002 37 FE2 2px 0.0543 -0.0018 0.1123 0.0003 0.0006 -0.0014 0.0003 0.0087 0.0000 -0.0020 38 FE2 2px -0.0867 0.0020 -0.0740 -0.0009 -0.0007 0.0023 -0.0005 0.0056 0.0000 0.0029 39 FE2 2px -0.1072 -0.0003 -0.6729 0.0061 -0.0004 0.0069 0.0012 -0.2959 -0.0006 0.0026 40 FE2 2px -0.0965 0.0021 -0.1104 0.0021 0.0030 -0.0023 0.0023 -0.0125 -0.0003 -0.0021 41 FE2 2pz -0.0020 -0.0303 -0.0002 -0.0060 0.0039 0.0000 0.0013 0.0001 -0.0009 -0.0006 42 FE2 2pz -0.0163 -0.2519 -0.0018 -0.0492 0.0324 -0.0004 0.0119 0.0005 -0.0084 -0.0057 43 FE2 2pz 0.0203 0.3462 0.0034 0.2118 -0.1408 0.0008 -0.0282 -0.0010 -0.0110 0.0176 44 FE2 2pz 0.0147 -0.5571 -0.0177 -2.7638 0.6483 -0.0029 0.2454 0.0045 0.2679 -0.2294 45 FE2 2pz 0.0082 0.0716 -0.0035 -0.0326 0.0609 -0.0017 0.1113 -0.0013 -0.0564 -0.0884 46 FE2 3d0 0.0027 -0.0134 0.0005 0.0848 -0.0217 0.0001 -0.0077 -0.0001 0.0003 0.0150 47 FE2 3d0 -0.0044 0.0546 -0.0016 -0.3963 -0.0242 -0.0004 0.0402 0.0006 -0.0113 -0.0583 48 FE2 3d0 0.0127 -0.5420 -0.0084 -1.1756 0.1420 0.0014 0.1112 0.0002 0.1012 -0.0383 49 FE2 3d1+ -0.0285 -0.0007 0.0950 -0.0006 0.0003 -0.0014 0.0001 0.0231 -0.0002 0.0000 50 FE2 3d1+ -0.0086 0.0036 -0.4645 0.0028 -0.0013 0.0092 -0.0001 -0.1266 0.0005 0.0026 51 FE2 3d1+ -0.1276 0.0038 -0.2272 0.0099 0.0079 0.0039 -0.0002 -0.1143 -0.0028 0.0012 52 FE2 3d2+ -0.0031 -0.0006 0.0223 -0.0006 -0.0004 0.0016 0.0002 0.0127 -0.0001 -0.0002 53 FE2 3d2+ -0.0350 0.0031 -0.1741 0.0030 0.0021 -0.0050 -0.0007 -0.0752 0.0002 0.0019 54 FE2 3d2+ 0.0979 -0.0044 -0.2439 -0.0086 -0.0127 -0.0121 0.0045 -0.0362 0.0005 -0.0009 55 FE2 4f0 0.0007 0.0010 -0.0004 -0.0009 0.0968 -0.0008 0.7215 0.0039 -0.6770 -0.0198 56 FE2 4f1+ 0.0071 0.0000 0.0408 0.0003 -0.0002 0.8489 0.0042 -0.5227 0.0002 0.0044 57 FE2 4f2+ 0.0034 -0.0005 0.0580 -0.0005 0.0004 -0.5282 -0.0007 -0.8435 -0.0052 0.0050 58 FE2 4f3+ -0.0008 0.0046 0.0006 0.0537 -0.0735 -0.0049 0.6898 -0.0017 0.7114 -0.0177 59 H1 1s 0.5899 0.3111 -0.4023 -0.0579 0.1134 -0.0057 -0.0028 0.0058 -0.0043 -0.0037 60 H1 1s -0.1833 0.0416 -0.1174 0.0704 -0.3508 -0.0361 0.0212 0.0442 -0.0767 0.0054 61 H23 1s -0.6471 0.6293 0.4046 -0.1169 0.2373 0.0055 -0.0065 -0.0055 -0.0082 -0.0048 62 H23 1s 0.2099 0.0712 0.1265 0.1392 -0.7157 0.0376 0.0428 -0.0456 -0.1547 0.0298 63 O1 1s 0.3521 -0.2024 1.4390 0.3013 -0.9353 0.0033 0.0062 0.1655 -0.1654 -0.0062 64 O1 1s 0.5233 -0.1492 2.5621 0.5509 -1.8558 0.0142 0.0107 0.2980 -0.3370 -0.0135 65 O1 2px 0.1885 -0.0339 0.0831 0.0556 -0.1714 -0.0133 0.0023 0.0467 -0.0425 -0.0036 66 O1 2px -0.7621 -0.2242 -0.3297 -0.2324 0.9334 0.0402 -0.0149 -0.1755 0.2193 0.0109 67 O1 2px 0.2469 -0.2377 0.3546 -0.0552 0.4001 0.0280 -0.0268 0.0183 0.0718 -0.0133 68 O1 2pz -0.0823 0.0243 -0.0095 0.0569 0.0149 0.0113 -0.0027 0.0300 -0.0272 0.0017 69 O1 2pz 0.2817 -0.1105 0.0349 -0.4876 -0.1197 -0.0240 0.0346 -0.1227 0.0703 -0.0283 70 O1 2pz -0.0543 0.1584 -0.0104 0.7858 0.2057 0.0056 -0.0128 -0.0080 -0.0481 -0.0056 71 O1 3d0 0.4637 0.1636 -0.0376 -0.0659 0.1656 0.0034 -0.0020 0.0147 0.0113 -0.0004 72 O1 3d1+ -0.3909 0.0886 -0.0313 0.2403 0.0529 0.0032 -0.0149 0.0495 -0.0228 0.0134 73 O1 3d2+ -0.3912 -0.3758 0.5260 0.0967 -0.2311 -0.0001 0.0029 0.0281 -0.0279 0.0003 74 O23 1s -0.4363 -0.3760 -1.4331 0.6152 -1.8849 -0.0034 0.0148 -0.1640 -0.3327 -0.0026 75 O23 1s -0.6510 -0.2450 -2.5462 1.1237 -3.7357 -0.0145 0.0274 -0.2950 -0.6777 -0.0114 76 O23 2px 0.0895 0.0332 -0.0850 -0.0558 0.1708 0.0084 -0.0024 0.0239 0.0427 0.0013 77 O23 2px -0.3319 0.2292 0.2763 0.2336 -0.9307 -0.0121 0.0150 -0.0567 -0.2194 -0.0019 78 O23 2px 0.4223 0.2215 0.2378 0.0481 -0.4233 0.0230 0.0253 0.0624 -0.0736 0.0165 79 O23 2py 0.2002 0.0558 0.1419 -0.0986 0.2969 -0.0203 -0.0040 0.0399 0.0739 -0.0030 80 O23 2py -0.8006 0.4047 -0.5199 0.4108 -1.6153 0.0538 0.0254 -0.1689 -0.3806 0.0094 81 O23 2py 0.0750 0.3974 0.2874 0.0942 -0.6971 0.0207 0.0420 -0.0171 -0.1244 0.0279 82 O23 2pz 0.0879 0.0487 0.0095 0.1153 0.0307 -0.0114 -0.0052 -0.0298 -0.0545 0.0085 83 O23 2pz -0.2938 -0.2194 -0.0372 -0.9833 -0.2432 0.0241 0.0682 0.1230 0.1406 -0.0666 84 O23 2pz 0.0343 0.3375 -0.0007 1.5925 0.4312 -0.0108 -0.0314 0.0087 -0.0967 -0.0038 85 O23 3d2- 0.4119 -0.6565 -0.2167 0.1696 -0.4051 -0.0047 0.0050 -0.0127 -0.0485 0.0010 86 O23 3d1- -0.3843 -0.1540 -0.0335 -0.4211 -0.0931 -0.0017 0.0260 0.0467 0.0397 -0.0237 87 O23 3d0 -0.5129 0.3346 0.0361 -0.1320 0.3335 -0.0035 -0.0040 -0.0146 0.0227 -0.0016 88 O23 3d1+ -0.1578 -0.0896 -0.0107 -0.2407 -0.0520 0.0091 0.0150 0.0184 0.0227 -0.0151 89 O23 3d2+ -0.1302 0.3736 0.6783 -0.0995 0.2346 -0.0085 -0.0031 0.0340 0.0280 -0.0029 90 N12 1s 0.0036 -0.0016 0.0067 -0.0059 -0.0086 0.0061 0.0320 -0.0078 -0.0492 -0.0368 91 N12 2px 0.0256 0.0028 0.0058 -0.0064 0.0026 0.0005 0.0037 -0.0027 -0.0055 -0.0033 92 N12 2px 0.0255 -0.0715 0.2072 0.1247 0.0975 -0.0035 -0.0028 0.0107 0.0188 0.0004 93 N12 2py 0.0377 0.0048 0.0281 -0.0115 0.0045 0.0005 0.0065 0.0019 -0.0094 -0.0075 94 N12 2py 0.0407 -0.1187 -0.0866 0.2211 0.1680 0.0006 -0.0053 0.0105 0.0304 0.0085 95 N12 2pz 0.0311 -0.0126 0.0220 0.0056 0.0178 0.0012 0.0039 0.0011 -0.0052 -0.0028 96 N12 2pz -0.0086 0.0854 -0.0751 0.1169 0.1662 -0.0011 -0.0136 0.0083 -0.0078 -0.0117 97 N3 1s -0.0028 -0.0005 -0.0060 -0.0029 -0.0042 -0.0059 0.0156 0.0096 -0.0246 -0.0268 98 N3 2px 0.0468 -0.0030 0.0294 0.0049 -0.0048 0.0002 -0.0027 0.0008 0.0040 0.0030 99 N3 2px 0.0493 0.0693 0.0321 -0.1255 -0.0968 -0.0003 0.0027 0.0145 -0.0184 -0.0044 100 N3 2pz -0.0252 -0.0060 -0.0217 0.0009 0.0062 -0.0015 0.0029 -0.0004 -0.0040 -0.0035 101 N3 2pz 0.0142 0.0425 0.0749 0.0622 0.0884 0.0013 -0.0074 -0.0089 -0.0041 -0.0044 102 N45 1s 0.0006 -0.0047 0.0060 0.0114 -0.0031 0.0009 -0.0242 0.0313 -0.0303 0.0749 103 N45 2px 0.0000 0.0004 0.0033 0.0074 0.0051 0.0027 -0.0033 0.0090 -0.0012 0.0057 104 N45 2px -0.0431 -0.1215 0.1975 -0.1301 0.0338 0.0004 0.0008 0.0198 0.0096 -0.0034 105 N45 2py -0.0008 -0.0003 0.0237 0.0127 0.0096 -0.0024 -0.0066 0.0072 -0.0024 0.0101 106 N45 2py 0.0403 -0.2097 -0.0805 -0.2316 0.0455 0.0033 0.0101 -0.0257 0.0194 -0.0056 107 N45 2pz 0.0006 0.0227 -0.0180 0.0077 -0.0124 -0.0026 0.0027 -0.0064 -0.0064 -0.0068 108 N45 2pz 0.0177 -0.0263 0.0696 0.1890 -0.0979 0.0044 0.0127 0.0367 -0.0139 0.0118 109 N6 1s -0.0001 -0.0016 -0.0063 0.0064 -0.0021 -0.0014 -0.0190 -0.0168 -0.0092 0.0353 110 N6 2px -0.0023 0.0000 0.0221 -0.0068 -0.0047 -0.0010 0.0042 0.0099 0.0010 -0.0056 111 N6 2px 0.0104 0.1167 0.0309 0.1275 -0.0318 0.0007 -0.0047 -0.0097 -0.0104 0.0025 112 N6 2pz -0.0019 0.0108 0.0191 0.0031 -0.0062 0.0024 0.0018 0.0056 -0.0034 -0.0032 113 N6 2pz -0.0198 -0.0120 -0.0752 0.0993 -0.0470 -0.0042 0.0054 -0.0341 -0.0077 0.0065 Orbital 101 102 103 104 105 106 107 108 109 110 Energy 5.2203 5.2707 5.2749 5.4539 5.5424 5.5827 5.6705 40.1092 40.1265 40.4504 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0035 -0.0407 0.0052 -0.0072 -0.0167 -0.0009 -0.0007 0.0000 -0.0006 0.0001 2 FE1 1s -0.0171 -0.2092 0.0270 -0.0294 -0.0955 -0.0053 -0.0042 0.0000 -0.0016 -0.0003 3 FE1 1s 0.0230 0.3145 -0.0411 0.0173 0.1742 0.0097 0.0086 0.0000 0.0099 0.0007 4 FE1 1s -0.0338 -0.5041 0.0697 -0.0107 -0.6118 -0.0376 -0.0360 -0.0002 -0.1327 -0.0009 5 FE1 1s -0.0425 0.2323 -0.0433 0.4785 1.2486 0.0918 0.0849 -0.0007 -0.5616 -0.0078 6 FE1 1s -0.0066 0.0208 -0.0037 0.0156 0.0349 0.0026 0.0027 -0.0001 -0.0757 -0.0006 7 FE1 2px 0.0000 -0.0002 -0.0011 0.0000 0.0001 0.0010 -0.0032 0.0507 0.0001 1.2424 8 FE1 2px -0.0009 -0.0018 -0.0113 -0.0004 0.0009 0.0098 -0.0307 0.0303 0.0001 0.7948 9 FE1 2px 0.0071 0.0005 0.0036 0.0006 -0.0008 -0.0222 0.0441 -0.0096 0.0000 -0.4201 10 FE1 2px 0.0130 0.0338 0.2651 0.0026 -0.0123 0.3036 -0.0380 -0.1201 0.0002 0.2408 11 FE1 2px -0.0001 0.0022 0.0092 0.0038 -0.0205 0.1587 0.1583 -0.0353 0.0001 0.0622 12 FE1 2pz 0.0001 -0.0005 0.0000 -0.0035 0.0107 0.0006 0.0007 0.0002 0.0847 0.0158 13 FE1 2pz 0.0009 -0.0079 0.0000 -0.0323 0.1016 0.0055 0.0067 0.0001 0.0515 0.0101 14 FE1 2pz -0.0032 -0.0118 0.0038 0.0594 -0.1906 -0.0102 -0.0122 -0.0001 -0.0263 -0.0055 15 FE1 2pz 0.0377 0.2985 -0.0476 -0.0464 0.9112 0.0488 0.0539 0.0003 0.2242 0.0045 16 FE1 2pz 0.0189 -0.0527 0.0114 -0.0811 -0.2865 -0.0204 -0.0194 0.0003 0.2056 0.0020 17 FE1 3d0 0.0014 0.0033 -0.0006 0.0039 0.0214 0.0011 0.0014 0.0000 0.0004 0.0001 18 FE1 3d0 -0.0060 -0.0033 0.0011 -0.0391 -0.0916 -0.0045 -0.0053 0.0000 -0.0230 -0.0002 19 FE1 3d0 -0.0160 -0.1305 0.0221 -0.1025 -0.4352 -0.0284 -0.0311 0.0000 -0.0335 -0.0014 20 FE1 3d1+ 0.0034 0.0027 0.0232 0.0002 0.0005 0.0042 -0.0095 -0.0033 0.0000 -0.0011 21 FE1 3d1+ -0.0157 -0.0150 -0.1263 -0.0004 -0.0052 -0.0207 0.0861 0.0246 0.0000 0.0122 22 FE1 3d1+ -0.0120 -0.0167 -0.0963 -0.0036 0.0448 -0.3081 -0.4294 0.0551 0.0000 -0.0925 23 FE1 3d2+ 0.0010 -0.0014 -0.0134 0.0001 -0.0002 -0.0055 0.0062 0.0004 0.0000 0.0010 24 FE1 3d2+ 0.0009 0.0090 0.0761 -0.0006 0.0025 0.0270 -0.0584 -0.0067 0.0000 -0.0086 25 FE1 3d2+ -0.0141 0.0037 0.0242 0.0063 -0.0138 -0.0890 0.3409 -0.0200 0.0001 0.0590 26 FE1 4f0 0.1140 -0.6922 0.0898 0.1472 0.0242 0.0028 0.0092 0.0000 0.0018 0.0000 27 FE1 4f1+ 0.8577 0.0584 0.4816 -0.0014 0.0056 0.0270 0.0032 -0.0018 0.0000 -0.0002 28 FE1 4f2+ 0.4845 -0.1108 -0.8595 0.0027 -0.0071 -0.0195 -0.0293 0.0014 0.0000 0.0002 29 FE1 4f3+ -0.1234 -0.6703 0.0840 0.0749 -0.0542 -0.0031 -0.0023 0.0000 0.0002 0.0000 30 FE2 1s 0.0031 -0.0334 0.0042 0.0094 0.0168 0.0014 0.0011 0.0000 -0.0031 0.0000 31 FE2 1s 0.0153 -0.1714 0.0213 0.0604 0.0882 0.0070 0.0059 0.0000 0.0269 0.0000 32 FE2 1s -0.0208 0.2520 -0.0314 -0.1304 -0.1345 -0.0099 -0.0086 -0.0001 -0.0526 0.0000 33 FE2 1s 0.0472 -0.3536 0.0426 0.4661 0.4268 0.0286 0.0249 0.0001 0.0956 0.0015 34 FE2 1s 0.0378 -0.1690 0.0352 -0.5454 -1.2198 -0.0901 -0.0823 0.0008 0.6488 0.0064 35 FE2 1s 0.0057 -0.0047 0.0015 -0.0094 -0.0377 -0.0035 -0.0028 0.0001 0.0545 0.0009 36 FE2 2px -0.0012 -0.0004 -0.0028 0.0000 0.0000 0.0021 -0.0021 1.2425 -0.0015 -0.0518 37 FE2 2px -0.0116 -0.0035 -0.0263 -0.0002 -0.0001 0.0214 -0.0205 0.7958 -0.0010 -0.0353 38 FE2 2px 0.0165 0.0052 0.0378 0.0004 -0.0004 -0.0274 0.0368 -0.4206 0.0005 0.0250 39 FE2 2px 0.0193 -0.0019 0.0061 -0.0050 0.0227 -0.0980 -0.2816 0.2312 -0.0003 -0.1389 40 FE2 2px -0.0078 0.0005 0.0119 -0.0010 0.0156 -0.2156 -0.0702 0.0594 -0.0001 -0.0401 41 FE2 2pz 0.0001 -0.0001 0.0000 0.0100 0.0037 0.0001 0.0001 0.0015 1.2413 -0.0013 42 FE2 2pz 0.0009 -0.0006 0.0000 0.0965 0.0361 0.0009 0.0011 0.0010 0.7978 -0.0009 43 FE2 2pz -0.0027 0.0231 -0.0027 -0.1848 -0.0713 -0.0018 -0.0024 -0.0005 -0.4301 0.0005 44 FE2 2pz 0.0369 -0.1937 0.0212 0.7509 0.5545 0.0219 0.0285 0.0005 0.3821 0.0021 45 FE2 2pz 0.0134 -0.0469 0.0090 -0.1445 -0.2581 -0.0176 -0.0175 0.0002 0.1796 0.0024 46 FE2 3d0 -0.0025 0.0143 -0.0018 -0.0164 -0.0156 -0.0005 -0.0009 0.0000 -0.0041 0.0000 47 FE2 3d0 0.0096 -0.0323 0.0036 0.0559 0.0861 0.0030 0.0051 0.0000 0.0180 0.0003 48 FE2 3d0 0.0064 -0.0988 0.0086 0.2429 0.3661 0.0321 0.0224 0.0003 0.1196 -0.0001 49 FE2 3d1+ 0.0001 -0.0009 -0.0069 -0.0001 -0.0002 -0.0068 0.0074 0.0013 0.0000 0.0032 50 FE2 3d1+ 0.0145 0.0071 0.0559 0.0009 0.0004 0.0698 -0.0544 -0.0143 0.0000 -0.0233 51 FE2 3d1+ 0.0027 -0.0028 -0.0045 0.0009 0.0334 -0.5296 -0.0798 0.0881 0.0000 -0.0622 52 FE2 3d2+ -0.0011 -0.0004 -0.0037 -0.0004 -0.0003 -0.0032 0.0071 0.0010 0.0000 0.0003 53 FE2 3d2+ 0.0099 0.0038 0.0320 0.0020 0.0011 0.0411 -0.0476 -0.0092 0.0000 -0.0059 54 FE2 3d2+ 0.0017 -0.0016 -0.0223 -0.0093 -0.0005 -0.2638 0.2226 0.0574 -0.0002 -0.0248 55 FE2 4f0 0.0035 0.0934 -0.0132 -0.0297 0.0526 0.0098 0.0012 0.0000 0.0010 0.0000 56 FE2 4f1+ 0.0208 0.0088 0.0646 0.0038 0.0033 -0.0132 -0.0096 -0.0004 0.0000 -0.0017 57 FE2 4f2+ 0.0228 0.0108 0.0733 0.0058 0.0036 -0.0222 -0.0001 -0.0003 0.0000 -0.0013 58 FE2 4f3+ 0.0025 -0.0881 0.0114 0.0527 -0.0008 -0.0001 0.0000 0.0000 0.0006 0.0000 59 H1 1s -0.0056 0.0050 -0.0085 -0.0047 0.0012 -0.0258 0.0407 0.0152 0.0035 0.0138 60 H1 1s -0.0388 0.0705 -0.0625 -0.1472 0.0647 -0.0075 0.0224 0.0331 -0.0111 0.0305 61 H23 1s 0.0072 0.0124 0.0064 -0.0083 0.0057 0.0252 -0.0397 -0.0152 0.0070 -0.0140 62 H23 1s 0.0326 0.1606 0.0290 -0.2964 0.1345 0.0208 -0.0065 -0.0332 -0.0220 -0.0300 63 O1 1s -0.0114 0.1618 -0.2035 -0.0801 0.0305 0.0434 -0.0669 0.0013 -0.0003 0.0011 64 O1 1s -0.0132 0.3334 -0.3741 -0.1915 0.0795 0.1384 -0.2121 -0.0420 -0.0259 -0.0382 65 O1 2px -0.0166 0.0401 -0.0583 -0.0346 0.0132 -0.0120 0.0202 0.0180 0.0053 0.0164 66 O1 2px 0.0529 -0.2153 0.2295 0.2001 -0.0807 0.0614 -0.1075 -0.0582 0.0054 -0.0533 67 O1 2px 0.0231 -0.0732 -0.0094 0.1481 -0.0618 0.1250 -0.2094 -0.0464 0.0201 -0.0429 68 O1 2pz -0.0114 -0.0163 0.0259 0.0012 -0.0023 0.0107 0.0067 0.0009 0.0043 -0.0009 69 O1 2pz 0.0288 0.0417 -0.1028 0.0295 0.0767 -0.0570 -0.0330 0.0259 0.0051 -0.0280 70 O1 2pz -0.0047 -0.0534 0.0080 -0.1906 -0.4280 -0.0880 -0.0665 0.0879 0.0315 -0.0945 71 O1 3d0 0.0021 -0.0119 -0.0147 0.0180 -0.0086 -0.0098 0.0132 0.0027 0.0048 0.0024 72 O1 3d1+ -0.0050 -0.0124 0.0401 -0.0092 -0.0209 -0.0006 -0.0012 0.0026 0.0006 -0.0028 73 O1 3d2+ -0.0026 0.0266 -0.0339 -0.0147 0.0051 -0.0054 0.0088 0.0048 0.0015 0.0043 74 O23 1s 0.0167 0.3927 0.1319 -0.1574 0.0591 -0.0356 0.0691 -0.0013 -0.0005 -0.0011 75 O23 1s 0.0252 0.7929 0.2282 -0.3769 0.1459 -0.1203 0.2204 0.0419 -0.0519 0.0393 76 O23 2px 0.0052 -0.0500 -0.0212 0.0345 -0.0144 0.0044 -0.0107 0.0092 -0.0054 0.0085 77 O23 2px -0.0045 0.2476 0.0340 -0.1997 0.0863 0.0065 0.0082 -0.0363 -0.0053 -0.0331 78 O23 2px 0.0067 0.0620 -0.0860 -0.1527 0.0689 -0.0773 0.1342 -0.0560 -0.0200 -0.0511 79 O23 2py -0.0232 -0.0863 -0.0337 0.0590 -0.0260 -0.0195 0.0263 0.0154 -0.0093 0.0142 80 O23 2py 0.0686 0.4391 0.1350 -0.3422 0.1527 0.0853 -0.1086 -0.0463 -0.0091 -0.0422 81 O23 2py 0.0129 0.1226 0.0024 -0.2602 0.1278 0.2012 -0.2978 -0.0215 -0.0347 -0.0190 82 O23 2pz 0.0090 -0.0416 -0.0187 0.0021 -0.0024 -0.0104 -0.0066 -0.0009 0.0086 0.0011 83 O23 2pz -0.0106 0.1205 0.0811 0.0614 0.1395 0.0662 0.0440 -0.0260 0.0102 0.0282 84 O23 2pz 0.0025 -0.1063 0.0253 -0.3640 -0.8712 -0.0034 -0.0193 -0.0878 0.0635 0.0960 85 O23 3d2- -0.0033 0.0542 0.0069 -0.0254 0.0104 0.0043 -0.0045 -0.0064 0.0026 -0.0059 86 O23 3d1- 0.0060 0.0340 0.0313 0.0146 0.0370 -0.0019 -0.0013 -0.0012 -0.0010 0.0012 87 O23 3d0 -0.0018 -0.0181 0.0188 0.0357 -0.0155 0.0079 -0.0149 -0.0026 0.0095 -0.0026 88 O23 3d1+ -0.0056 0.0187 0.0123 0.0091 0.0207 0.0083 0.0060 0.0073 -0.0006 -0.0079 89 O23 3d2+ -0.0109 -0.0348 -0.0322 0.0144 -0.0060 -0.0059 0.0080 -0.0016 -0.0015 -0.0015 90 N12 1s 0.0154 0.0965 -0.0228 0.3970 -1.1835 0.1273 0.7688 -0.0025 -0.0014 -0.0035 91 N12 2px 0.0025 0.0050 -0.0085 0.0246 -0.0584 -0.0012 0.0240 0.0021 0.0008 0.0028 92 N12 2px 0.0006 -0.0211 -0.0180 -0.0410 0.0236 0.0857 0.0396 -0.0124 0.0104 -0.0246 93 N12 2py -0.0013 0.0099 -0.0077 0.0426 -0.1032 0.0159 0.0650 -0.0007 0.0014 0.0058 94 N12 2py -0.0029 -0.0325 0.0235 -0.0692 0.0582 -0.0587 0.0047 0.0041 0.0181 0.0171 95 N12 2pz 0.0027 -0.0013 -0.0053 0.0311 -0.0810 0.0139 0.0457 0.0005 0.0016 0.0045 96 N12 2pz -0.0023 -0.0078 0.0299 -0.0092 0.0280 0.0268 0.0395 -0.0110 -0.0036 0.0168 97 N3 1s -0.0017 0.0421 0.0283 0.1820 -0.4973 -0.2205 -0.8810 0.0025 -0.0007 0.0032 98 N3 2px -0.0020 -0.0039 -0.0093 -0.0134 0.0244 0.0113 0.0360 0.0004 -0.0008 0.0062 99 N3 2px 0.0016 0.0199 0.0055 0.0416 -0.0319 -0.0107 0.0179 -0.0027 -0.0104 0.0021 100 N3 2pz -0.0017 0.0025 0.0080 0.0224 -0.0559 -0.0296 -0.0903 -0.0005 0.0008 -0.0044 101 N3 2pz 0.0029 -0.0109 -0.0310 -0.0033 0.0185 -0.0243 -0.0349 0.0110 -0.0018 -0.0165 102 N45 1s -0.0010 0.1712 -0.0085 1.1010 0.4386 -0.8335 0.2094 -0.0035 0.0187 -0.0022 103 N45 2px -0.0004 0.0121 -0.0001 0.0589 0.0176 -0.0263 0.0105 0.0029 -0.0058 0.0019 104 N45 2px -0.0044 -0.0275 -0.0084 -0.0548 0.0211 -0.0687 -0.0553 -0.0258 -0.0082 -0.0104 105 N45 2py -0.0011 0.0205 -0.0044 0.1031 0.0328 -0.0755 0.0132 0.0056 -0.0100 -0.0012 106 N45 2py 0.0034 -0.0449 -0.0022 -0.1052 0.0167 0.0391 0.0541 0.0173 -0.0144 0.0023 107 N45 2pz -0.0002 -0.0114 0.0026 -0.0764 -0.0277 0.0528 -0.0065 -0.0045 0.0062 -0.0001 108 N45 2pz -0.0018 -0.0028 0.0019 0.0213 0.0093 0.0489 0.0051 -0.0156 0.0178 0.0120 109 N6 1s -0.0185 0.0827 -0.0269 0.5599 0.1712 0.8487 -0.1918 0.0035 0.0094 0.0022 110 N6 2px 0.0018 -0.0120 0.0007 -0.0594 -0.0138 -0.0781 0.0156 0.0063 0.0058 -0.0001 111 N6 2px -0.0011 0.0237 -0.0147 0.0533 -0.0140 -0.0168 0.0145 0.0020 0.0082 -0.0027 112 N6 2pz 0.0019 -0.0060 -0.0002 -0.0393 -0.0103 -0.0540 0.0056 0.0045 0.0031 0.0001 113 N6 2pz -0.0015 -0.0023 -0.0022 0.0127 0.0090 -0.0428 -0.0047 0.0158 0.0089 -0.0123 Orbital 111 112 113 Energy 40.4992 56.1636 56.5418 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s 0.0031 0.3083 -1.6701 2 FE1 1s -0.0269 0.2837 -1.6325 3 FE1 1s 0.0516 -0.1448 0.9752 4 FE1 1s -0.0782 0.0150 -0.8206 5 FE1 1s -0.5741 0.1750 0.4969 6 FE1 1s -0.0443 -0.0081 -0.0191 7 FE1 2px -0.0158 0.0000 0.0000 8 FE1 2px -0.0101 0.0000 0.0000 9 FE1 2px 0.0053 0.0000 0.0000 10 FE1 2px -0.0030 0.0000 0.0000 11 FE1 2px -0.0008 0.0000 -0.0001 12 FE1 2pz 1.2412 -0.0037 0.0112 13 FE1 2pz 0.7974 -0.0059 0.0202 14 FE1 2pz -0.4293 0.0080 -0.0454 15 FE1 2pz 0.3532 0.1200 0.3975 16 FE1 2pz 0.1520 -0.0287 -0.0446 17 FE1 3d0 0.0041 0.0041 0.0088 18 FE1 3d0 -0.0150 -0.0356 -0.0426 19 FE1 3d0 -0.1158 -0.0561 -0.2251 20 FE1 3d1+ 0.0000 0.0000 0.0000 21 FE1 3d1+ -0.0002 0.0000 0.0000 22 FE1 3d1+ 0.0012 0.0000 -0.0001 23 FE1 3d2+ 0.0000 0.0000 0.0000 24 FE1 3d2+ 0.0001 0.0000 0.0000 25 FE1 3d2+ -0.0008 0.0000 0.0000 26 FE1 4f0 0.0010 0.0036 -0.0001 27 FE1 4f1+ 0.0000 0.0000 0.0000 28 FE1 4f2+ 0.0000 0.0000 0.0000 29 FE1 4f3+ -0.0006 0.0009 -0.0028 30 FE2 1s 0.0011 1.6687 0.3178 31 FE2 1s -0.0019 1.6260 0.3273 32 FE2 1s -0.0028 -0.9633 -0.2185 33 FE2 1s 0.1205 0.7730 0.2832 34 FE2 1s 0.4745 -0.4018 -0.3422 35 FE2 1s 0.0685 0.0149 0.0144 36 FE2 2px 0.0006 0.0000 0.0000 37 FE2 2px 0.0004 0.0000 0.0000 38 FE2 2px -0.0003 0.0000 0.0000 39 FE2 2px 0.0017 0.0000 0.0000 40 FE2 2px 0.0005 0.0000 0.0000 41 FE2 2pz -0.0862 0.0119 0.0007 42 FE2 2pz -0.0583 0.0211 0.0019 43 FE2 2pz 0.0328 -0.0454 -0.0090 44 FE2 2pz 0.1728 0.3284 0.2555 45 FE2 2pz 0.1817 -0.0314 -0.0428 46 FE2 3d0 0.0001 -0.0067 -0.0070 47 FE2 3d0 0.0207 0.0270 0.0485 48 FE2 3d0 0.0173 0.1906 0.1338 49 FE2 3d1+ 0.0000 0.0000 0.0000 50 FE2 3d1+ 0.0003 0.0000 0.0000 51 FE2 3d1+ 0.0008 -0.0001 -0.0001 52 FE2 3d2+ 0.0000 0.0000 0.0000 53 FE2 3d2+ 0.0001 0.0000 0.0000 54 FE2 3d2+ 0.0003 0.0001 0.0001 55 FE2 4f0 0.0016 -0.0014 0.0032 56 FE2 4f1+ 0.0000 0.0000 0.0000 57 FE2 4f2+ 0.0000 0.0000 0.0000 58 FE2 4f3+ -0.0002 0.0029 0.0001 59 H1 1s -0.0041 -0.0017 0.0012 60 H1 1s 0.0122 -0.0612 0.0417 61 H23 1s -0.0077 -0.0034 0.0023 62 H23 1s 0.0256 -0.1224 0.0835 63 O1 1s 0.0002 -0.0339 0.0231 64 O1 1s 0.0301 -0.1016 0.0693 65 O1 2px -0.0063 -0.0086 0.0059 66 O1 2px -0.0054 0.0901 -0.0614 67 O1 2px -0.0224 0.0929 -0.0633 68 O1 2pz 0.0038 -0.0035 -0.0051 69 O1 2pz 0.0048 0.0448 0.0652 70 O1 2pz 0.0285 -0.1015 -0.1476 71 O1 3d0 -0.0055 0.0020 -0.0013 72 O1 3d1+ 0.0005 -0.0097 -0.0141 73 O1 3d2+ -0.0018 -0.0055 0.0038 74 O23 1s 0.0005 -0.0679 0.0463 75 O23 1s 0.0587 -0.2031 0.1385 76 O23 2px 0.0060 0.0086 -0.0059 77 O23 2px 0.0065 -0.0901 0.0614 78 O23 2px 0.0235 -0.0929 0.0635 79 O23 2py 0.0104 0.0150 -0.0102 80 O23 2py 0.0111 -0.1560 0.1063 81 O23 2py 0.0400 -0.1610 0.1096 82 O23 2pz 0.0075 -0.0070 -0.0102 83 O23 2pz 0.0085 0.0896 0.1305 84 O23 2pz 0.0536 -0.2032 -0.2955 85 O23 3d2- -0.0029 -0.0096 0.0065 86 O23 3d1- -0.0009 0.0168 0.0244 87 O23 3d0 -0.0108 0.0040 -0.0027 88 O23 3d1+ -0.0004 0.0097 0.0141 89 O23 3d2+ 0.0017 0.0055 -0.0038 90 N12 1s -0.0186 -0.0045 -0.0027 91 N12 2px 0.0057 0.0011 -0.0005 92 N12 2px 0.0071 0.0033 -0.0402 93 N12 2py 0.0098 0.0020 -0.0009 94 N12 2py 0.0116 0.0057 -0.0696 95 N12 2pz 0.0060 0.0021 -0.0026 96 N12 2pz 0.0183 -0.0083 -0.0297 97 N3 1s -0.0093 -0.0022 -0.0014 98 N3 2px -0.0058 -0.0011 0.0005 99 N3 2px -0.0069 -0.0033 0.0402 100 N3 2pz 0.0030 0.0011 -0.0013 101 N3 2pz 0.0094 -0.0042 -0.0149 102 N45 1s -0.0011 0.0009 0.0051 103 N45 2px 0.0000 0.0009 -0.0009 104 N45 2px -0.0092 0.0389 0.0115 105 N45 2py 0.0000 0.0015 -0.0015 106 N45 2py -0.0162 0.0673 0.0201 107 N45 2pz 0.0007 -0.0032 0.0010 108 N45 2pz -0.0063 -0.0248 -0.0183 109 N6 1s -0.0006 0.0005 0.0026 110 N6 2px 0.0000 -0.0009 0.0009 111 N6 2px 0.0094 -0.0388 -0.0115 112 N6 2pz 0.0004 -0.0016 0.0005 113 N6 2pz -0.0029 -0.0124 -0.0092 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2606 -2.9781 -1.5358 -0.9138 -0.8372 -0.7866 -0.7712 -0.7368 -0.7158 0.0000 Occ. No. 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 0.0096 0.0018 0.0056 -0.0002 0.0009 2 FE1 2py -0.0007 0.7333 -0.0310 0.0392 -0.0111 0.0681 0.0128 0.0397 -0.0013 0.0063 3 FE1 2py 0.0000 0.3967 -0.0109 0.0168 -0.0103 0.0320 0.0141 0.0477 -0.0014 -0.0060 4 FE1 2py -0.0043 0.0063 0.0157 -0.0051 0.0451 -0.0868 0.0356 -0.0085 0.0033 0.0076 5 FE1 2py 0.0000 0.0004 -0.0018 -0.0109 -0.0361 -0.0583 -0.1208 -0.2316 0.0063 0.0377 6 FE1 3d2- 0.0002 0.0004 -0.0085 0.0136 0.0062 0.0263 -0.0533 -0.0179 -0.0015 -0.3979 7 FE1 3d2- 0.0000 0.0006 -0.0061 0.0026 0.0045 0.0099 -0.0485 -0.0293 -0.0006 -0.1179 8 FE1 3d2- 0.0036 -0.0005 -0.0056 0.0304 0.0719 0.0080 0.0220 -0.0806 0.0036 0.0594 9 FE1 3d1- -0.0002 0.0000 -0.0131 0.0403 -0.0053 0.0310 -0.0240 -0.0489 0.0011 -0.5058 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0182 -0.0050 0.0146 -0.0267 -0.0663 0.0015 -0.1564 11 FE1 3d1- -0.0006 0.0001 0.0044 -0.0104 -0.0493 -0.0046 -0.1420 -0.2023 0.0021 0.0427 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 -0.0004 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0004 0.0008 -0.0008 -0.0003 -0.0010 0.0015 -0.0012 0.0001 -0.0004 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 15 FE2 2py -0.1127 -0.0002 -0.0048 0.0069 -0.0095 -0.0081 0.0017 0.0004 0.0002 0.0016 16 FE2 2py -0.7495 -0.0010 -0.0339 0.0497 -0.0684 -0.0587 0.0123 0.0032 0.0014 0.0114 17 FE2 2py -0.3820 -0.0006 -0.0083 0.0115 -0.0471 -0.0180 -0.0042 0.0094 0.0007 -0.0068 18 FE2 2py 0.0044 0.0001 0.0327 -0.0682 0.0563 0.1130 -0.0754 -0.0542 -0.0120 -0.0012 19 FE2 2py 0.0006 0.0001 -0.0010 0.0119 0.2612 0.0447 0.1147 0.0010 0.0008 0.0373 20 FE2 3d2- -0.0012 -0.0002 -0.0141 0.0407 0.0647 -0.0802 -0.0117 0.0336 -0.0022 -0.3372 21 FE2 3d2- 0.0000 -0.0002 -0.0110 0.0232 0.0629 -0.0464 -0.0010 0.0251 -0.0010 -0.0685 22 FE2 3d2- -0.0045 -0.0008 -0.0015 0.0201 0.0780 -0.0366 -0.0394 -0.0868 -0.0028 0.0533 23 FE2 3d1- 0.0031 -0.0001 0.0217 -0.0929 -0.0683 0.0461 -0.0600 0.0118 -0.0034 0.5389 24 FE2 3d1- 0.0017 0.0004 0.0168 -0.0538 -0.0804 0.0189 -0.0507 0.0095 -0.0021 0.1111 25 FE2 3d1- 0.0005 -0.0004 0.0070 -0.0477 -0.1810 0.0047 -0.1517 -0.0510 -0.0125 -0.0497 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 -0.0002 0.0001 0.0020 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0013 -0.0008 -0.0019 -0.0016 0.0012 -0.0001 0.0008 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0017 0.0005 -0.0007 0.0004 0.0001 0.0000 -0.0006 29 H23 1s -0.0006 0.0001 -0.1613 -0.3178 0.0257 -0.0114 0.0666 -0.0409 0.0028 -0.0556 30 H23 1s -0.0034 0.0008 -0.0177 -0.1331 -0.1340 0.0114 0.0483 0.1166 -0.0076 -0.1035 31 O1 2py -0.0006 0.0006 0.0039 -0.0664 0.1336 -0.1113 -0.3888 0.2259 0.3348 0.0010 32 O1 2py -0.0010 0.0012 0.0009 -0.0503 0.0982 -0.0929 -0.3197 0.2006 0.2845 -0.0029 33 O1 2py -0.0007 -0.0003 0.0007 -0.0156 -0.1133 -0.0050 -0.0531 0.1749 0.0772 -0.0589 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0015 -0.0001 -0.0001 -0.0015 0.0012 0.0034 0.0002 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0010 0.0003 0.0014 -0.0019 -0.0018 -0.0002 36 O23 1s -0.0039 0.0054 0.6237 -0.0916 -0.0241 -0.0177 0.0530 0.0054 0.0037 -0.1039 37 O23 1s 0.0095 -0.0068 -0.7404 0.1442 -0.0616 0.0392 -0.1265 0.1311 -0.0154 0.1582 38 O23 2px 0.0030 -0.0030 0.0208 0.3971 -0.1311 0.1162 0.2291 -0.1253 0.6340 0.0666 39 O23 2px 0.0009 -0.0026 0.0028 0.3269 -0.1246 0.1015 0.1844 -0.0908 0.5307 0.0757 40 O23 2px 0.0001 -0.0002 0.0103 0.0646 -0.0169 0.0131 0.0411 -0.0536 0.1414 0.0444 41 O23 2py 0.0038 -0.0040 0.0448 0.5599 0.0342 -0.0315 -0.3029 0.1474 -0.3737 0.1176 42 O23 2py 0.0004 -0.0020 0.0100 0.4689 -0.0305 -0.0203 -0.2513 0.1689 -0.3185 0.1258 43 O23 2py -0.0047 -0.0010 0.0210 0.0847 -0.2266 0.0148 -0.0215 0.2417 -0.0951 -0.0418 44 O23 2pz -0.0045 -0.0048 0.0075 -0.0634 -0.0186 0.7526 -0.2577 -0.0662 -0.0107 -0.0253 45 O23 2pz -0.0063 -0.0047 0.0089 -0.0414 0.0245 0.6276 -0.1692 -0.0186 -0.0063 -0.0116 46 O23 2pz -0.0079 0.0011 0.0024 -0.0195 -0.2000 0.0368 -0.2668 -0.1885 -0.0009 0.0066 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0160 0.0005 -0.0009 0.0015 -0.0004 -0.0041 -0.0043 48 O23 3d1- -0.0015 -0.0017 0.0015 -0.0036 0.0046 0.0016 0.0051 0.0023 0.0023 -0.0010 49 O23 3d0 0.0007 -0.0008 0.0073 0.0165 -0.0023 -0.0051 -0.0029 0.0046 -0.0005 0.0030 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0023 0.0039 0.0014 0.0008 0.0033 -0.0038 -0.0004 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0116 -0.0005 0.0004 -0.0022 0.0011 -0.0058 0.0028 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0054 -0.0245 -0.0552 -0.1262 0.0033 0.0136 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0166 0.0647 0.1365 0.3175 -0.0062 -0.0427 54 N12 2px -0.0014 -0.0011 0.0031 -0.0120 -0.0284 0.0593 0.1293 0.3200 -0.0122 -0.0750 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0284 0.1048 0.2365 0.5412 -0.0152 -0.0732 56 N12 2py -0.0005 -0.0036 -0.0039 -0.0038 -0.0340 0.1407 0.2970 0.6782 -0.0159 -0.1401 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0056 -0.0255 0.0928 0.1992 0.4489 -0.0115 -0.0607 58 N12 2pz 0.0000 -0.0023 -0.0021 0.0006 -0.0078 0.0898 0.2484 0.5318 -0.0128 -0.1069 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0034 0.0000 -0.0037 0.0013 0.0003 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0096 0.0206 0.0357 0.0625 -0.0031 -0.0053 61 N45 1s -0.0020 0.0000 -0.0008 0.0155 0.1303 0.0124 0.0412 -0.0125 0.0018 0.0187 62 N45 2px 0.0012 0.0000 0.0005 -0.0367 -0.3263 -0.0369 -0.0996 0.0341 -0.0014 -0.0543 63 N45 2px 0.0034 0.0004 0.0012 -0.0350 -0.3259 -0.0195 -0.0786 0.0494 -0.0003 -0.0722 64 N45 2py 0.0019 0.0000 0.0016 -0.0641 -0.5595 -0.0538 -0.1712 0.0556 -0.0090 -0.0934 65 N45 2py 0.0053 -0.0002 -0.0044 -0.0695 -0.7165 -0.0811 -0.2154 0.0701 -0.0116 -0.1422 66 N45 2pz -0.0019 0.0000 -0.0006 0.0501 0.4595 0.0477 0.1330 -0.0436 0.0055 0.0759 67 N45 2pz -0.0010 0.0002 -0.0043 0.0640 0.4927 0.0425 0.2031 -0.0343 0.0132 0.1060 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 0.0050 0.0009 -0.0015 0.0017 0.0005 69 N6 2py -0.0008 -0.0005 -0.0032 -0.0030 -0.0653 -0.0233 -0.0364 -0.0076 -0.0012 -0.0075 Orbital 11 12 13 14 15 16 17 18 19 20 Energy 0.0000 0.0000 0.0000 -0.1611 -0.1331 -0.0813 -0.0545 -0.0261 -0.0183 -0.0170 Occ. No. 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0003 0.0008 -0.0010 -0.0020 0.0017 -0.0025 -0.0002 0.0014 0.0005 -0.0008 2 FE1 2py -0.0019 0.0057 -0.0075 -0.0144 0.0126 -0.0177 -0.0016 0.0099 0.0039 -0.0055 3 FE1 2py -0.0021 0.0006 0.0031 0.0075 0.0010 -0.0150 0.0036 0.0133 0.0030 0.0022 4 FE1 2py -0.0038 -0.0058 0.0494 -0.2762 0.0466 0.5122 0.1504 -0.2698 0.0046 -0.1319 5 FE1 2py 0.0051 0.0060 -0.0448 0.2901 -2.2793 -0.3560 -1.1324 -0.3508 0.1118 -0.4485 6 FE1 3d2- 0.3952 0.5248 0.4356 0.0137 0.0016 0.0167 0.0159 0.0094 -0.0278 0.0439 7 FE1 3d2- 0.1243 0.1621 0.1238 0.0144 -0.0107 -0.0233 -0.0136 -0.0090 -0.0193 0.0278 8 FE1 3d2- 0.0054 0.0077 -0.0030 -0.0878 0.2678 0.4823 0.3224 0.4524 0.0711 -0.0032 9 FE1 3d1- -0.4291 -0.3874 0.4379 0.0048 0.0222 0.0225 0.0266 -0.0001 0.0244 -0.0404 10 FE1 3d1- -0.1403 -0.1258 0.1320 0.0168 -0.0003 -0.0107 0.0017 -0.0003 0.0187 -0.0282 11 FE1 3d1- 0.0178 0.0043 -0.1083 0.0477 0.3224 -0.2283 0.0472 -0.0832 -0.0832 0.1148 12 FE1 4f3- 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0001 0.0000 -0.0003 0.0002 -0.0005 13 FE1 4f2- 0.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0005 -0.0006 0.0008 -0.0015 14 FE1 4f1- 0.0001 0.0002 -0.0003 0.0000 0.0000 0.0003 0.0002 0.0008 -0.0002 0.0003 15 FE2 2py 0.0000 0.0008 0.0018 -0.0035 -0.0005 -0.0021 -0.0017 0.0036 0.0026 -0.0031 16 FE2 2py 0.0000 0.0060 0.0135 -0.0256 -0.0038 -0.0154 -0.0124 0.0262 0.0191 -0.0225 17 FE2 2py 0.0019 0.0003 -0.0047 0.0078 -0.0100 -0.0036 -0.0032 -0.0010 0.0127 -0.0162 18 FE2 2py 0.0035 -0.0126 -0.0598 -0.2560 0.2263 0.3919 0.3063 0.0249 -0.2022 0.3099 19 FE2 2py -0.0033 0.0001 0.0527 1.5448 1.5009 -1.0201 0.0501 1.6714 -0.0050 0.3786 20 FE2 3d2- -0.5158 0.5017 -0.4438 0.0069 -0.0012 0.0456 -0.0314 -0.0226 0.0042 -0.0064 21 FE2 3d2- -0.1191 0.1135 -0.0862 0.0110 0.0172 -0.0103 -0.0041 -0.0037 -0.0007 0.0109 22 FE2 3d2- 0.0135 -0.0072 0.0039 -0.0902 -0.3005 0.2331 0.0242 0.1384 0.0313 -0.2228 23 FE2 3d1- -0.4422 0.3303 0.4876 0.0205 0.0243 -0.0075 -0.0330 -0.0214 -0.0075 0.0080 24 FE2 3d1- -0.1004 0.0748 0.0966 -0.0242 0.0078 0.0446 -0.0072 -0.0153 0.0015 -0.0006 25 FE2 3d1- 0.0222 -0.0155 -0.1148 0.2561 0.1621 -0.1676 0.0512 0.2896 -0.0503 0.0008 26 FE2 4f3- 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0005 -0.0002 0.0018 0.0010 27 FE2 4f2- 0.0006 -0.0006 0.0006 0.0004 0.0006 0.0009 -0.0010 -0.0023 -0.0011 0.0007 28 FE2 4f1- 0.0006 -0.0001 -0.0003 0.0000 0.0001 0.0009 -0.0005 0.0016 0.0007 -0.0007 29 H23 1s -0.0026 -0.0146 -0.0065 0.0001 0.0088 -0.0587 -0.0725 -0.0227 -0.0277 0.0370 30 H23 1s -0.0041 -0.0142 -0.0083 -0.2544 0.0216 0.7133 0.5315 -0.2603 0.0525 -0.0920 31 O1 2py 0.0156 -0.0790 0.0016 -0.0488 0.0288 0.0705 -0.0312 0.0833 -0.0484 -0.0038 32 O1 2py 0.0119 -0.0776 0.0025 -0.0076 0.0241 0.0972 -0.0321 0.1551 -0.0881 -0.0072 33 O1 2py -0.0057 -0.0145 -0.0024 -0.3163 0.1383 -0.2484 0.1288 -1.0543 0.3332 0.1621 34 O1 3d2- -0.0006 -0.0014 0.0001 -0.0014 0.0005 -0.0029 -0.0018 -0.0013 0.0025 -0.0001 35 O1 3d1- 0.0009 0.0010 0.0002 -0.0002 -0.0015 0.0012 -0.0040 -0.0006 0.0009 -0.0059 36 O23 1s -0.0045 -0.0052 -0.0031 -0.0533 0.0272 -0.0834 -0.0762 0.0305 -0.0028 0.0037 37 O23 1s 0.0119 -0.0040 -0.0145 0.3591 -0.1406 0.0154 0.0761 -0.0361 -0.0299 0.0107 38 O23 2px -0.0142 0.0799 0.0098 0.0082 -0.0013 -0.1379 -0.0488 -0.0793 -0.0896 -0.0102 39 O23 2px -0.0087 0.0793 0.0012 -0.0779 0.0224 -0.1161 -0.0555 -0.1511 -0.1801 -0.0283 40 O23 2px 0.0101 0.0127 -0.0058 -0.2966 -0.0248 1.6685 1.1023 0.3537 0.7273 -0.0634 41 O23 2py 0.0086 -0.0213 0.0208 -0.0954 0.0588 -0.1083 -0.1631 -0.0192 -0.0193 0.1017 42 O23 2py 0.0106 -0.0196 0.0084 -0.1737 0.0889 -0.0427 -0.2037 -0.0707 -0.0357 0.1788 43 O23 2py 0.0038 -0.0068 -0.0180 -1.0470 0.2398 2.6010 2.3911 -0.9037 0.0853 -0.7505 44 O23 2pz -0.0257 0.0097 -0.1882 -0.0651 -0.0880 -0.0182 -0.0150 0.1066 0.0121 0.0206 45 O23 2pz -0.0251 0.0095 -0.1756 -0.0878 -0.1035 -0.0033 -0.0281 0.1401 0.0272 0.0302 46 O23 2pz 0.0161 0.0010 -0.1402 -0.0176 -1.0336 -0.0662 -0.4446 -1.1005 0.1183 -0.8471 47 O23 3d2- -0.0005 -0.0019 -0.0004 0.0039 -0.0020 0.0021 0.0031 -0.0041 -0.0012 -0.0016 48 O23 3d1- -0.0008 0.0003 0.0059 -0.0004 -0.0029 0.0009 -0.0002 0.0021 0.0027 0.0016 49 O23 3d0 0.0011 0.0023 0.0017 -0.0069 0.0024 -0.0038 0.0008 0.0038 0.0030 -0.0045 50 O23 3d1+ -0.0015 -0.0010 0.0029 0.0000 0.0001 -0.0012 0.0045 0.0021 -0.0062 0.0021 51 O23 3d2+ -0.0004 -0.0004 0.0004 -0.0038 0.0018 -0.0043 -0.0036 0.0023 -0.0020 -0.0021 52 N12 1s 0.0025 0.0029 -0.0151 -0.0115 0.0135 -0.0065 0.0036 -0.0001 0.0040 -0.0092 53 N12 2px -0.0032 -0.0015 0.0448 -0.0026 0.0427 -0.0221 0.0218 -0.0711 0.1101 -0.1540 54 N12 2px -0.0147 -0.0128 0.0599 0.0013 0.1328 -0.1735 -0.0095 -0.3163 0.2838 -0.4911 55 N12 2py -0.0136 -0.0120 0.0774 0.0210 -0.0074 0.0379 0.0296 -0.0087 -0.0138 0.0243 56 N12 2py -0.0274 -0.0184 0.1447 -0.0512 0.1996 0.1764 0.1367 -0.0983 -0.0164 0.0556 57 N12 2pz -0.0148 -0.0125 0.0624 -0.0058 0.0240 0.0430 0.0213 0.0729 -0.0947 0.1491 58 N12 2pz -0.0215 -0.0124 0.1280 -0.0828 0.1612 0.2155 0.1077 0.1983 -0.2589 0.4473 59 N3 2py -0.0039 -0.0046 -0.0001 0.0114 -0.0359 0.0312 -0.0055 0.0371 -0.0622 0.1202 60 N3 2py -0.0009 0.0022 0.0198 -0.0276 0.0024 0.2224 0.0790 0.1777 -0.1883 0.3339 61 N45 1s -0.0031 0.0027 0.0212 -0.0258 -0.0059 -0.0046 0.0041 0.0139 0.0080 -0.0069 62 N45 2px 0.0058 -0.0037 -0.0583 -0.0469 -0.0479 -0.0800 0.1573 0.0004 0.2394 0.1853 63 N45 2px 0.0066 -0.0054 -0.0641 -0.1632 -0.0863 -0.2661 0.5191 -0.0177 0.7195 0.6684 64 N45 2py 0.0147 -0.0104 -0.1026 0.0398 -0.0012 0.0599 0.0705 -0.2493 -0.2271 -0.0116 65 N45 2py 0.0196 -0.0118 -0.1577 -0.1060 -0.0609 0.2043 0.3096 -0.7990 -0.7579 0.0473 66 N45 2pz -0.0141 0.0088 0.0811 0.0052 -0.0114 -0.1277 0.2211 -0.1079 -0.0791 0.1055 67 N45 2pz -0.0167 0.0111 0.1359 0.0274 0.0375 -0.2528 0.6531 -0.3323 -0.2125 0.3481 68 N6 2py 0.0023 -0.0020 -0.0005 0.0581 0.0436 0.1137 -0.1008 -0.1550 0.1056 0.1246 69 N6 2py 0.0037 -0.0010 -0.0218 0.0829 0.0564 0.3963 -0.2859 -0.4618 0.3298 0.3632 Orbital 21 22 23 24 25 26 27 28 29 30 Energy 0.0053 0.0265 0.0353 0.0711 0.0790 0.1093 0.1433 0.1927 0.2276 0.2482 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0034 0.0010 0.0014 -0.0042 -0.0014 -0.0021 0.0157 0.0082 0.0037 -0.0018 2 FE1 2py 0.0248 0.0075 0.0099 -0.0302 -0.0103 -0.0156 0.1143 0.0597 0.0271 -0.0129 3 FE1 2py -0.0139 -0.0002 0.0123 -0.0383 -0.0195 -0.0058 0.0928 0.0475 0.0486 -0.0235 4 FE1 2py 0.2768 0.0043 -0.4143 0.8176 0.3564 0.2698 -1.4038 -0.5156 -0.7631 0.5053 5 FE1 2py 1.6911 0.3759 -0.0961 0.3749 0.6504 -0.7922 0.5209 0.2174 0.5736 -0.1521 6 FE1 3d2- -0.0132 -0.0105 -0.0320 0.0076 0.0012 -0.0010 0.0326 0.0281 0.0287 0.0905 7 FE1 3d2- -0.0168 -0.0092 -0.0584 0.0087 0.0060 -0.0215 -0.0086 -0.0259 0.0599 0.1257 8 FE1 3d2- 0.0637 0.0341 0.9671 -0.2935 -0.2648 0.3303 -0.4004 0.1083 -0.5767 -2.7213 9 FE1 3d1- 0.0184 0.0073 0.0026 -0.0008 0.0035 -0.0128 0.0453 -0.0015 0.0244 -0.0818 10 FE1 3d1- 0.0104 0.0077 0.0311 -0.0165 -0.0035 -0.0126 -0.0455 -0.0370 -0.0087 -0.0976 11 FE1 3d1- -0.2956 -0.0775 -0.7081 0.1515 0.1503 -0.0739 0.0780 -0.3737 0.5854 1.9082 12 FE1 4f3- 0.0006 -0.0016 -0.0004 0.0003 0.0016 0.0001 0.0006 0.0000 0.0002 0.0006 13 FE1 4f2- 0.0012 0.0006 -0.0008 0.0004 -0.0002 0.0000 0.0012 0.0008 0.0023 0.0000 14 FE1 4f1- 0.0012 0.0000 -0.0010 -0.0002 -0.0002 0.0001 0.0011 -0.0014 0.0025 -0.0006 15 FE2 2py 0.0044 0.0000 0.0056 0.0061 -0.0050 0.0172 0.0057 -0.0010 0.0006 0.0069 16 FE2 2py 0.0321 0.0000 0.0414 0.0452 -0.0366 0.1270 0.0423 -0.0074 0.0041 0.0509 17 FE2 2py 0.0270 -0.0015 0.0117 0.0265 -0.0300 0.0741 0.0320 -0.0170 0.0228 0.0295 18 FE2 2py -0.6958 -0.0175 -0.1511 -0.8570 0.3698 -1.5747 -0.5070 0.4120 -0.5099 -0.5592 19 FE2 2py -0.2145 -0.1085 1.4553 -0.1983 -0.3397 0.4194 -0.4519 -0.6038 -0.0096 -0.1935 20 FE2 3d2- -0.0166 -0.0057 0.0191 -0.0097 -0.0332 0.0385 -0.0270 0.0723 0.0384 -0.0026 21 FE2 3d2- -0.0325 -0.0099 0.0181 -0.0321 -0.0369 0.0058 -0.0522 0.0411 0.0510 -0.0375 22 FE2 3d2- 0.7269 0.2110 -0.6114 0.6257 0.9890 -0.7599 1.1132 -1.9062 -0.8475 0.9067 23 FE2 3d1- -0.0151 0.0001 -0.0139 -0.0130 0.0069 -0.0297 -0.0232 0.0772 -0.0053 -0.0148 24 FE2 3d1- -0.0063 -0.0062 0.0298 -0.0049 -0.0437 0.0647 0.0047 0.0606 0.0255 0.0139 25 FE2 3d1- 0.3169 0.1190 -0.2397 0.4974 0.7535 -0.4126 0.4756 -1.4048 -0.8848 0.7186 26 FE2 4f3- 0.0004 0.0008 -0.0010 0.0005 0.0012 -0.0001 0.0001 -0.0003 0.0002 0.0004 27 FE2 4f2- 0.0006 0.0001 -0.0001 0.0003 0.0010 -0.0018 -0.0011 0.0007 -0.0020 -0.0015 28 FE2 4f1- -0.0001 -0.0002 0.0007 -0.0007 -0.0015 0.0013 0.0006 -0.0018 0.0023 -0.0012 29 H23 1s 0.0080 0.0050 0.0468 0.0345 0.0295 0.0134 0.0042 0.1614 -0.2281 0.0982 30 H23 1s -0.2055 0.0195 -0.0541 0.0984 0.1297 0.2348 0.0963 2.1640 -3.3510 0.9745 31 O1 2py 0.0587 0.0546 0.0788 -0.0172 0.0465 0.0307 0.0008 0.0966 0.1023 0.0913 32 O1 2py 0.0851 0.1153 0.1941 -0.0801 0.1208 0.0709 -0.0498 0.2270 0.2846 0.2254 33 O1 2py -1.0246 -0.8603 -1.1650 0.2109 -1.7706 0.3035 0.1847 0.8073 0.2163 0.7392 34 O1 3d2- 0.0001 -0.0033 -0.0013 0.0016 -0.0097 0.0054 0.0080 0.0102 0.0054 0.0082 35 O1 3d1- -0.0024 -0.0038 0.0031 0.0013 -0.0012 0.0063 -0.0062 0.0014 -0.0003 -0.0072 36 O23 1s 0.0609 0.0136 0.0523 0.0134 -0.0019 0.0385 0.0660 0.0780 -0.0298 0.0428 37 O23 1s -0.1485 -0.0243 -0.2692 -0.0605 0.1654 -0.4791 -0.7373 -0.6469 0.3945 -0.3023 38 O23 2px -0.0798 0.0917 -0.0389 -0.0511 0.1225 0.0313 -0.0296 0.0047 -0.2544 -0.0511 39 O23 2px -0.1428 0.2304 -0.1378 -0.1247 0.4024 0.1002 -0.0533 0.0585 -0.7981 -0.1251 40 O23 2px 0.7165 -0.9127 0.4234 1.3648 -1.0728 -1.4548 0.1457 -0.0774 -2.0820 -0.3661 41 O23 2py 0.0491 -0.0359 0.1037 0.0706 0.0185 -0.0699 -0.0372 0.1821 -0.2742 0.0811 42 O23 2py 0.0853 -0.0812 0.1846 0.2156 0.0627 -0.2005 -0.1680 0.5089 -0.8962 0.2192 43 O23 2py -1.6093 0.3252 -1.7864 -1.0123 0.2997 1.4430 0.4649 1.8022 -2.5685 0.9753 44 O23 2pz -0.1160 -0.0266 0.1253 -0.0479 -0.0732 0.0861 -0.0215 -0.1547 -0.0654 0.1406 45 O23 2pz -0.1620 -0.0451 0.3046 -0.1723 -0.2209 0.1795 -0.0589 -0.3609 -0.1623 0.3349 46 O23 2pz 2.2187 0.3619 -3.1394 3.5796 2.2627 0.0674 0.6863 -0.5929 0.4050 2.1774 47 O23 3d2- -0.0045 0.0024 -0.0022 -0.0017 0.0037 0.0077 0.0026 0.0122 -0.0196 0.0064 48 O23 3d1- -0.0060 0.0029 0.0050 -0.0110 -0.0048 -0.0074 0.0042 -0.0040 -0.0012 -0.0005 49 O23 3d0 0.0066 0.0018 0.0000 0.0001 -0.0004 0.0035 0.0129 -0.0155 -0.0002 -0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0001 -0.0094 0.0004 -0.0111 0.0097 -0.0040 -0.0006 0.0077 51 O23 3d2+ 0.0005 0.0053 -0.0006 -0.0075 0.0026 0.0122 0.0070 0.0061 0.0200 0.0064 52 N12 1s 0.0212 0.0065 0.0045 -0.0014 0.0095 -0.0275 0.0860 0.0357 0.0068 -0.0122 53 N12 2px 0.0098 -0.2317 0.0617 -0.1259 0.1670 0.0051 -0.0272 -0.0043 -0.0089 0.0965 54 N12 2px -0.0037 -0.7355 -0.0719 -0.4156 0.7374 -0.0169 -0.4720 -0.3084 0.1127 1.4178 55 N12 2py -0.2562 0.1065 0.0739 0.2281 0.0127 -0.0279 0.0371 -0.0189 -0.0002 -0.0030 56 N12 2py -0.7814 0.3337 0.1160 0.9858 0.0609 -0.0256 -0.4765 -0.3802 -0.0202 0.1215 57 N12 2pz 0.1084 -0.0154 -0.1453 -0.1423 -0.1375 0.0927 -0.0228 0.0112 -0.1088 -0.0540 58 N12 2pz 0.2889 -0.0587 -0.2532 -0.6615 -0.7073 0.5828 -0.8793 -0.1119 -0.6490 -0.8121 59 N3 2py -0.0696 -0.1771 -0.0043 0.0507 0.1290 0.0930 0.0427 0.0029 0.0203 -0.0842 60 N3 2py -0.1891 -0.5441 0.1529 0.1611 0.4653 0.4729 0.1693 0.1112 -0.0527 -1.1685 61 N45 1s 0.0138 -0.0002 0.0492 0.0241 -0.0196 0.0747 0.0011 -0.0240 -0.0152 0.0127 62 N45 2px 0.0136 0.0804 -0.0190 -0.0238 0.1121 0.0302 -0.0751 0.0951 0.0265 -0.0235 63 N45 2px -0.2116 0.2715 0.0044 -0.4070 0.2718 -0.0142 -0.7266 1.1290 0.4517 -0.5289 64 N45 2py 0.0446 -0.0299 0.0735 -0.0088 -0.0420 -0.0697 0.0175 -0.0159 -0.0038 -0.0188 65 N45 2py -0.0023 -0.1368 0.1852 -0.2665 -0.1033 -0.7565 -0.0376 0.0107 0.0414 -0.2637 66 N45 2pz 0.0894 0.0137 0.1992 -0.0085 -0.0051 0.0002 -0.0382 -0.0170 0.0811 -0.0228 67 N45 2pz 0.2928 -0.0081 1.2723 -0.1097 -0.5242 0.7407 -0.3058 0.3489 0.4775 -0.2644 68 N6 2py 0.0182 0.0571 0.0380 -0.0696 0.0416 0.0203 0.0676 -0.0830 -0.0036 0.0162 69 N6 2py 0.1736 0.2723 0.0364 -0.1718 0.3772 -0.0230 0.5904 -0.9452 -0.3049 0.3416 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2724 0.3497 0.7173 0.7844 0.8555 0.9909 1.1006 1.1981 1.2175 1.2321 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0016 -0.0182 0.0051 -0.0165 -0.0098 0.0019 -0.0027 0.0045 0.0055 0.0002 2 FE1 2py 0.0120 -0.1336 0.0379 -0.1237 -0.0737 0.0143 -0.0203 0.0340 0.0419 0.0017 3 FE1 2py -0.0032 -0.1369 -0.0178 0.0728 0.0255 -0.0100 0.0084 -0.0151 -0.0339 -0.0019 4 FE1 2py 0.8838 2.2614 0.3461 -0.2745 0.1505 0.1697 -0.1328 -0.3855 0.1188 0.0112 5 FE1 2py -0.3210 1.2148 -0.3819 0.5152 0.3131 -0.2222 0.0444 0.3940 -0.2023 -0.0163 6 FE1 3d2- -0.0422 0.0124 -0.0534 0.0092 0.0782 -0.4553 -0.2098 -0.1324 0.0870 0.0118 7 FE1 3d2- -0.0364 0.0176 0.1210 -0.1685 -0.2321 0.9694 0.4781 0.2515 -0.1765 -0.0242 8 FE1 3d2- 0.9869 -0.7571 0.2224 0.2011 0.3997 -1.2153 -0.5751 0.1309 -0.1991 -0.0413 9 FE1 3d1- -0.0349 0.0129 -0.0350 0.1990 -0.0449 0.2790 0.0465 -0.2479 0.1510 0.0263 10 FE1 3d1- -0.0195 0.0509 0.1206 -0.5858 -0.0182 -0.5513 -0.0705 0.5074 -0.3445 -0.0569 11 FE1 3d1- -0.1433 -2.2762 -0.4528 0.7747 0.2035 0.7203 0.2009 -0.0448 0.2715 0.0558 12 FE1 4f3- 0.0002 -0.0002 -0.0003 0.0003 0.0003 0.0002 -0.0001 -0.0001 0.0002 0.0001 13 FE1 4f2- 0.0017 -0.0037 -0.0009 0.0009 0.0014 -0.0015 0.0009 0.0004 -0.0023 -0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 0.0026 -0.0012 0.0003 -0.0014 0.0016 -0.0011 -0.0001 15 FE2 2py 0.0137 0.0133 -0.0191 -0.0048 -0.0068 0.0063 -0.0034 0.0062 0.0042 -0.0002 16 FE2 2py 0.1022 0.0995 -0.1446 -0.0366 -0.0519 0.0481 -0.0263 0.0475 0.0323 -0.0019 17 FE2 2py 0.0617 0.0695 0.0960 0.0249 0.0380 -0.0269 0.0463 -0.0532 -0.0196 0.0019 18 FE2 2py -0.6674 -2.1024 -0.4007 0.1969 -0.0816 -0.1132 -0.5549 -0.0669 0.0845 0.0139 19 FE2 2py -1.0291 -0.7950 0.6633 -0.1043 0.3472 -0.1365 0.2681 0.0527 -0.3003 -0.0103 20 FE2 3d2- -0.0421 0.0195 0.0235 -0.1415 0.4123 0.2013 -0.2503 0.0856 0.0419 0.0048 21 FE2 3d2- -0.0112 -0.0154 -0.2000 0.2730 -1.0235 -0.4625 0.6142 -0.2288 -0.0906 -0.0115 22 FE2 3d2- 1.2182 0.0187 0.1074 -0.1006 1.5279 0.3494 -0.2071 0.3864 0.6354 0.0565 23 FE2 3d1- 0.0298 -0.0190 -0.1949 -0.1348 0.2498 -0.0599 0.3864 -0.1561 0.1051 0.0098 24 FE2 3d1- 0.0324 0.0563 0.6430 0.3592 -0.5069 0.1084 -0.9559 0.3974 -0.2803 -0.0280 25 FE2 3d1- -1.2777 -1.8908 -0.9844 -0.2477 0.6782 0.2463 0.2065 0.0442 0.6520 0.0627 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0000 0.0002 0.0002 0.0002 0.0001 0.0006 -0.0047 27 FE2 4f2- -0.0036 -0.0019 -0.0015 0.0006 -0.0018 0.0013 -0.0034 0.0017 0.0030 0.0004 28 FE2 4f1- 0.0021 0.0024 0.0019 0.0015 0.0002 0.0015 0.0031 -0.0023 0.0016 0.0004 29 H23 1s 0.0195 -0.0064 -0.1355 -0.2548 -0.0956 -0.0608 0.5510 1.1905 -0.4531 -0.0366 30 H23 1s 1.0414 -0.4225 0.1719 0.3453 -0.3218 0.4536 -1.5480 -2.5359 1.1457 0.0982 31 O1 2py 0.0215 -0.0051 -0.0855 -0.1699 0.0803 -0.1010 -0.0404 0.0161 -0.0430 0.0614 32 O1 2py -0.0036 -0.0076 0.0822 0.1759 -0.0451 0.0919 0.0849 -0.0467 -0.0072 -0.0934 33 O1 2py -0.1017 -0.0345 -0.1977 -0.1588 -0.9560 0.4498 0.1300 -0.2969 0.1045 0.2014 34 O1 3d2- 0.0111 -0.0061 -0.0136 -0.0320 0.0472 -0.0397 -0.0017 0.0014 0.0104 0.0031 35 O1 3d1- 0.0027 0.0089 -0.0218 0.0049 0.0275 0.0478 0.0137 0.0009 0.0045 0.0180 36 O23 1s 0.1108 -0.0554 -0.0205 -0.0248 -0.0065 -0.0323 0.2284 0.1159 -0.0894 -0.0089 37 O23 1s -1.7749 0.7000 -0.2493 -0.3463 -0.1985 0.0449 0.0651 0.3093 -0.1602 -0.0044 38 O23 2px 0.0075 -0.0066 0.1193 0.2074 -0.0971 0.1345 0.0189 0.1024 -0.0811 0.1276 39 O23 2px 0.0144 0.0390 -0.0132 -0.0665 0.0634 -0.0266 -0.4179 -0.0804 0.2167 -0.1711 40 O23 2px 1.7354 -0.6749 0.2039 0.1544 0.7953 -0.2283 -0.8408 -0.6096 0.4221 0.3686 41 O23 2py 0.0652 -0.0443 0.0367 0.0238 0.0027 0.0290 -0.0604 0.1867 -0.1537 -0.0649 42 O23 2py 0.0181 0.0267 0.1374 0.2291 0.0150 0.1375 -0.5407 -0.2028 0.2669 0.1137 43 O23 2py 2.7820 -1.0023 -0.0274 -0.0351 -0.5599 0.5146 -1.2010 -1.6895 1.0168 -0.0997 44 O23 2pz 0.1073 0.2484 -0.0896 0.0583 -0.0435 -0.1510 0.1212 -0.1712 0.0410 0.0095 45 O23 2pz 0.3069 0.8166 -0.0801 0.0221 0.0493 -0.0234 0.3333 -0.2805 0.2225 0.0232 46 O23 2pz 0.4028 1.0526 -0.8057 0.2427 0.7449 0.9642 0.1384 0.2537 0.3966 0.0473 47 O23 3d2- -0.0058 0.0035 -0.0336 -0.0678 0.0177 -0.0424 0.0929 0.1639 -0.0441 -0.0092 48 O23 3d1- -0.0028 -0.0071 0.0243 -0.0187 0.0167 0.0517 -0.0683 0.0975 -0.0437 -0.0230 49 O23 3d0 0.0131 -0.0066 0.0083 0.0212 -0.0484 0.0359 0.0063 -0.0865 0.0370 0.0019 50 O23 3d1+ -0.0044 -0.0144 0.0391 -0.0163 -0.0218 -0.0250 -0.0551 0.0557 -0.0342 0.0255 51 O23 3d2+ 0.0159 -0.0075 0.0039 0.0024 0.0434 -0.0206 -0.0553 -0.0927 0.0365 -0.0016 52 N12 1s -0.0409 0.0855 0.0423 -0.1371 -0.0637 0.0184 0.0027 -0.0311 0.0196 0.0017 53 N12 2px -0.0478 0.0290 -0.1453 0.4488 0.2002 0.0780 0.0911 0.2567 0.1123 -0.2931 54 N12 2px -0.1092 -0.0400 0.1245 -0.4839 -0.2269 0.3883 0.1033 -0.2553 0.0500 0.1781 55 N12 2py -0.0194 0.0667 -0.1742 0.5382 0.2950 -0.0487 0.0378 0.2789 -0.2086 0.1362 56 N12 2py 0.4771 -0.1368 0.4416 -1.1541 -0.3757 0.2338 0.0279 -0.1829 0.1559 -0.0809 57 N12 2pz -0.0933 0.1008 -0.2092 0.4989 0.1993 -0.1939 -0.0148 0.1288 -0.2658 -0.0124 58 N12 2pz 0.3228 0.5784 0.4299 -0.9688 -0.3975 -0.0318 -0.0463 -0.1820 0.1163 -0.0109 59 N3 2py 0.0306 0.0157 0.0389 -0.1171 -0.0277 -0.0844 -0.0533 -0.0780 -0.1549 -0.1393 60 N3 2py 0.3334 -0.0117 0.1156 -0.1620 0.0063 -0.2236 -0.0801 0.1232 0.0039 0.0544 61 N45 1s -0.0834 -0.0517 -0.1422 -0.0288 -0.0482 0.0213 -0.0287 0.0026 0.0169 -0.0001 62 N45 2px -0.0612 0.0216 0.4764 0.1176 0.0710 -0.1785 0.2574 0.2891 0.5921 0.9790 63 N45 2px -0.0276 0.1774 -0.4977 -0.0108 -0.5580 -0.0510 -0.1160 -0.3820 -0.5459 -0.7637 64 N45 2py -0.0602 -0.0454 0.5612 0.1178 0.2097 -0.2207 0.3296 0.0148 0.0313 -0.5147 65 N45 2py 0.4927 -0.1146 -1.2349 -0.1668 -0.4127 0.0135 -0.0720 -0.1444 0.1605 0.4013 66 N45 2pz 0.1459 0.0326 -0.5373 -0.0374 -0.2268 0.0329 -0.3341 0.4623 0.5884 0.0666 67 N45 2pz 0.0708 0.5961 1.1168 0.1667 0.1186 -0.1336 0.1626 -0.2586 -0.7439 -0.0772 68 N6 2py 0.0172 -0.0311 -0.1291 -0.0410 0.0424 0.0464 -0.0471 -0.2073 -0.5963 0.5249 69 N6 2py 0.2593 -0.1870 -0.1853 -0.0734 0.2762 0.0509 0.0584 0.2325 0.6253 -0.3850 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2579 1.2657 1.2816 1.2948 1.3087 1.3214 1.3325 1.4193 1.4582 2.2022 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0002 -0.0003 -0.0067 -0.0011 0.0004 -0.0061 0.0048 -0.0379 -0.0023 -0.0419 2 FE1 2py -0.0013 -0.0023 -0.0514 -0.0082 0.0027 -0.0464 0.0369 -0.2917 -0.0168 -0.3328 3 FE1 2py 0.0070 0.0022 0.0494 0.0190 -0.0038 0.0619 -0.0115 0.2538 -0.0378 0.4143 4 FE1 2py -0.0155 -0.0042 -0.0422 -0.0329 -0.0098 -0.2627 -0.1499 -0.4690 1.1740 -1.0081 5 FE1 2py -0.0153 0.0272 -0.0150 -0.3342 0.0983 0.2467 -0.1878 -0.0859 -0.1447 -0.2927 6 FE1 3d2- -0.1206 -0.0078 -0.2393 -0.0289 0.0124 0.0504 0.0601 -0.0162 0.0430 -0.0242 7 FE1 3d2- 0.2594 0.0179 0.5957 0.1119 -0.0414 -0.0909 -0.1341 0.2504 -0.2132 0.1172 8 FE1 3d2- 0.0704 -0.0743 -0.9769 0.4780 -0.1934 -0.3993 0.3573 -0.3631 -0.2955 0.1738 9 FE1 3d1- -0.2593 -0.0037 -0.1953 -0.1786 0.0716 -0.1110 0.0673 -0.0594 -0.0175 -0.0513 10 FE1 3d1- 0.5561 0.0087 0.4615 0.4524 -0.1726 0.3649 -0.1301 0.4552 -0.1095 0.2483 11 FE1 3d1- -0.3530 0.0374 0.3561 -0.6359 0.2975 0.1087 0.1447 -0.0609 -0.6899 0.3272 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 -0.0015 -0.0002 0.0007 0.0001 -0.0004 -0.0004 13 FE1 4f2- 0.0006 -0.0002 0.0032 -0.0005 0.0005 -0.0047 -0.0014 0.0112 -0.0101 0.0111 14 FE1 4f1- 0.0005 0.0000 0.0000 0.0004 -0.0004 0.0044 -0.0024 0.0127 0.0015 0.0117 15 FE2 2py -0.0015 0.0001 -0.0076 0.0023 -0.0008 -0.0071 0.0088 -0.0465 -0.0037 0.1222 16 FE2 2py -0.0114 0.0006 -0.0591 0.0178 -0.0064 -0.0552 0.0681 -0.3630 -0.0292 0.9850 17 FE2 2py 0.0195 0.0002 0.0482 -0.0258 0.0091 0.0741 -0.0680 0.3540 0.0835 -1.2441 18 FE2 2py 0.0241 -0.0128 0.0950 0.1057 -0.0361 -0.2608 0.1040 -0.5228 -1.2621 1.3012 19 FE2 2py -0.3842 0.0038 -0.1846 0.1346 -0.0354 0.1287 0.1302 -0.1854 0.1121 0.3925 20 FE2 3d2- -0.0420 0.0009 -0.0269 -0.0419 0.0242 0.0433 0.0503 -0.0110 -0.0344 0.0564 21 FE2 3d2- 0.1498 -0.0022 0.0914 0.0944 -0.0638 -0.0860 -0.1962 0.2162 0.2278 -0.1405 22 FE2 3d2- -0.1536 -0.0041 0.0524 -0.6390 0.3048 -0.3794 0.2944 -0.4104 0.2712 -0.4945 23 FE2 3d1- 0.0069 0.0025 0.0521 -0.0050 0.0012 0.0625 -0.0227 0.0402 -0.0004 -0.0171 24 FE2 3d1- -0.0478 -0.0082 -0.1516 0.0628 -0.0209 -0.2694 0.1174 -0.3876 -0.1936 0.0472 25 FE2 3d1- -0.0892 0.0112 0.4350 -0.3244 0.1556 -0.1413 0.0597 -0.0137 -0.6792 0.3619 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0002 0.0006 -0.0002 0.0001 0.0002 -0.0004 -0.0003 27 FE2 4f2- 0.0005 0.0001 -0.0023 0.0006 0.0000 0.0058 0.0034 -0.0124 -0.0136 0.0117 28 FE2 4f1- -0.0034 0.0001 0.0004 -0.0007 0.0004 0.0045 -0.0010 0.0150 0.0010 -0.0015 29 H23 1s -0.5406 0.0035 -0.8045 -0.4345 0.1918 -0.0764 0.4002 -0.4169 -0.0384 -0.1915 30 H23 1s 0.9621 -0.0191 1.6031 1.0087 -0.4906 -0.5284 -0.8998 -1.2694 -0.0757 -0.3468 31 O1 2py 0.0014 -0.5949 0.0538 -0.0699 -0.0860 -0.7520 -0.0609 0.1576 -0.0040 -0.0067 32 O1 2py 0.0058 0.8012 -0.0419 0.0653 0.1168 1.1977 0.0965 -0.1512 0.0142 0.0198 33 O1 2py 0.0759 -0.5481 0.4165 0.2259 0.0043 -0.2229 -0.4089 0.5632 0.0215 0.0009 34 O1 3d2- 0.0159 0.0114 0.0043 0.0192 0.0040 0.0742 0.0009 0.0058 0.0053 -0.0772 35 O1 3d1- -0.0026 0.0032 0.0098 -0.0134 -0.0055 -0.0048 -0.0007 0.0021 0.0226 -0.3422 36 O23 1s 0.0399 0.0131 0.0628 0.0158 -0.0023 0.2036 -0.0124 0.1192 -0.0163 0.1608 37 O23 1s -0.3210 0.0157 -0.2279 -0.1405 0.0467 0.0990 -0.0168 0.3353 -0.0266 0.5327 38 O23 2px -0.2004 -0.9716 -0.1274 -0.1972 -0.0703 0.8045 0.0975 0.4809 0.0452 0.1429 39 O23 2px 0.0309 1.2780 -0.1202 0.1602 0.0946 -1.4886 -0.0395 -1.2288 -0.1102 -0.3555 40 O23 2px 0.2737 -0.9875 0.1004 0.2259 0.1702 -0.0888 0.0694 -0.6562 -0.0313 -0.1697 41 O23 2py -0.2923 0.5587 -0.2688 -0.1971 0.1822 -0.2201 -0.0083 1.1770 0.0702 0.2312 42 O23 2py 0.0009 -0.7555 -0.0886 0.0658 -0.1533 -0.0421 0.1836 -2.4756 -0.1664 -0.5707 43 O23 2py 0.6210 0.5097 0.9385 0.6051 -0.4295 -0.6576 -0.5465 0.0588 0.0207 -0.3050 44 O23 2pz -0.1893 -0.0028 -0.0183 0.1585 -0.0372 0.0026 0.2298 0.1094 -1.3917 0.0343 45 O23 2pz 0.0788 0.0005 -0.2585 -0.4869 0.1317 -0.0370 -0.4296 -0.1973 2.7273 -0.5346 46 O23 2pz -0.4740 0.0555 1.0242 -0.2679 0.2409 0.0523 0.4695 0.1861 -0.7983 -1.1598 47 O23 3d2- -0.0321 -0.0096 -0.0793 -0.0270 0.0016 0.0061 0.0470 -0.1085 -0.0049 0.0762 48 O23 3d1- 0.0546 -0.0011 0.0690 0.0356 -0.0018 0.0081 -0.0063 0.0281 -0.1737 -0.5333 49 O23 3d0 0.0659 -0.0013 0.1018 0.0549 -0.0264 -0.0266 -0.0583 0.0956 0.0037 0.3537 50 O23 3d1+ 0.0375 0.0035 0.0296 0.0245 -0.0275 0.0100 0.0035 0.0141 -0.1247 0.0631 51 O23 3d2+ 0.0352 -0.0155 0.0539 0.0240 -0.0267 0.0836 -0.0208 0.0693 0.0098 -0.1459 52 N12 1s -0.0079 -0.0002 -0.0012 0.0166 -0.0044 0.0170 0.0096 0.0211 0.0113 0.0023 53 N12 2px 0.1698 -0.2194 -0.3290 0.9247 0.6007 -0.0947 -0.1089 0.0569 0.0476 -0.0192 54 N12 2px -0.0654 0.2339 0.5886 -0.7649 -0.4304 0.2778 0.0046 0.0559 0.1666 0.0095 55 N12 2py 0.1214 0.1125 -0.0974 -0.2440 -0.6380 -0.0011 -0.7591 -0.0772 -0.1549 0.0123 56 N12 2py 0.0668 -0.1135 0.3014 0.4414 0.4272 0.0901 0.7201 0.2747 0.1965 0.0010 57 N12 2pz 0.1334 0.0292 0.7095 -0.3709 0.3251 -0.0716 0.7205 -0.0208 0.0630 0.0032 58 N12 2pz 0.1110 -0.0405 -0.5339 0.6152 -0.3959 -0.1287 -0.6472 0.0856 0.2830 -0.0925 59 N3 2py -0.0963 -0.0728 0.1606 -0.3335 0.6462 0.0790 -0.5539 -0.1087 -0.1359 0.0229 60 N3 2py 0.0935 0.0630 -0.3022 0.4297 -0.5510 -0.1931 0.5605 0.1077 -0.0314 -0.0080 61 N45 1s 0.0165 0.0005 0.0085 -0.0027 -0.0002 0.0181 -0.0085 0.0202 -0.0065 -0.0012 62 N45 2px 0.0800 0.0655 0.0781 -0.0346 0.3006 -0.0850 -0.0772 0.0109 -0.0348 0.0452 63 N45 2px 0.0678 0.0088 -0.0560 0.2378 -0.3734 0.2758 -0.0046 0.1253 -0.1558 0.1389 64 N45 2py -0.7511 -0.0183 0.3966 0.2221 -0.2512 -0.0732 -0.0750 -0.0896 0.1058 0.0613 65 N45 2py 0.8347 -0.0243 -0.3055 -0.2463 0.2367 0.1554 -0.0191 0.2644 -0.1138 -0.0765 66 N45 2pz -0.6297 0.0257 0.5081 0.1652 -0.0661 0.0711 -0.1684 0.0323 0.0458 -0.0644 67 N45 2pz 0.4009 -0.0192 -0.6687 -0.0302 0.0101 0.1129 0.1846 -0.0846 0.2862 -0.0441 68 N6 2py -0.3627 0.0463 0.0745 0.3597 0.0449 0.0167 -0.0323 -0.0614 0.0800 -0.0072 69 N6 2py 0.2932 -0.0046 -0.0599 -0.5216 0.0431 -0.1449 0.0553 0.0332 0.0826 -0.1613 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 2.2385 2.2435 2.2769 2.3161 2.4472 2.5646 2.6793 2.7140 3.0696 4.9486 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0023 -0.0096 0.0009 0.0818 0.0428 -0.0996 0.0339 -0.0651 -0.0198 0.0013 2 FE1 2py 0.0179 -0.0756 0.0074 0.6526 0.3430 -0.8035 0.2756 -0.5288 -0.1646 0.0115 3 FE1 2py -0.0200 0.0857 -0.0084 -0.7951 -0.4514 1.0436 -0.3041 0.6129 0.1301 -0.0166 4 FE1 2py -0.0143 0.0383 -0.0109 0.5816 0.9527 -1.0983 -0.0290 0.2698 0.6971 -0.0071 5 FE1 2py -0.0029 0.0094 -0.0011 0.1866 0.2085 -0.2876 0.0643 0.0621 0.0949 0.0115 6 FE1 3d2- -0.0050 0.0116 0.0022 0.0941 -0.0002 0.0227 -0.0464 0.0735 0.0302 -0.0004 7 FE1 3d2- 0.0211 -0.0569 -0.0040 -0.2365 -0.0485 -0.0574 0.1532 -0.3386 -0.2053 0.0057 8 FE1 3d2- 0.0381 -0.1172 -0.0059 -0.3762 -0.0263 0.2862 -0.0035 0.1327 -0.2410 0.0005 9 FE1 3d1- 0.0136 -0.0425 -0.0012 -0.0128 0.0447 -0.0463 -0.0779 0.0791 0.1120 0.0015 10 FE1 3d1- -0.0238 0.0727 0.0053 0.0216 -0.1898 0.0908 0.2366 -0.4337 -0.5157 0.0075 11 FE1 3d1- 0.0524 -0.1729 0.0105 -0.0224 -0.4284 0.5657 -0.1258 -0.0770 -0.2255 -0.0060 12 FE1 4f3- -0.0046 -0.0016 0.0051 -0.0001 0.0001 0.0002 -0.0001 -0.0002 -0.0004 0.0001 13 FE1 4f2- 0.0029 -0.0090 0.0000 -0.0129 -0.0070 0.0039 0.0127 -0.0310 -0.0518 0.0107 14 FE1 4f1- 0.0011 -0.0037 0.0003 0.0020 -0.0087 0.0015 0.0041 -0.0179 -0.0360 0.0123 15 FE2 2py -0.0013 0.0026 0.0028 0.0245 -0.0724 -0.0457 -0.0331 -0.0069 -0.0131 0.0001 16 FE2 2py -0.0108 0.0213 0.0227 0.1986 -0.5903 -0.3754 -0.2739 -0.0563 -0.1111 0.0014 17 FE2 2py 0.0154 -0.0331 -0.0290 -0.2445 0.7875 0.4640 0.2763 0.0887 0.0721 -0.0024 18 FE2 2py -0.0568 0.1802 0.0250 -0.1547 -1.1372 0.1985 0.5992 0.1159 0.6844 -0.0040 19 FE2 2py -0.0195 0.0627 0.0062 -0.0589 -0.2730 0.0029 0.1269 0.0984 0.1153 0.0008 20 FE2 3d2- -0.0068 0.0187 0.0007 0.0226 0.0524 0.0469 0.0716 -0.0026 0.0225 0.0016 21 FE2 3d2- 0.0269 -0.0793 -0.0013 -0.0357 -0.1337 -0.2027 -0.3340 -0.0375 -0.1752 -0.0053 22 FE2 3d2- 0.0583 -0.1842 -0.0079 -0.0678 0.1034 0.1462 -0.0226 0.0930 -0.2490 -0.0145 23 FE2 3d1- -0.0106 0.0312 -0.0002 0.0326 0.0407 -0.0446 -0.1054 0.0275 -0.0955 0.0011 24 FE2 3d1- 0.0158 -0.0407 -0.0005 -0.1425 -0.0997 0.2581 0.4908 0.0138 0.4669 -0.0075 25 FE2 3d1- -0.0553 0.1810 0.0089 -0.0869 -0.6588 -0.0271 0.1853 0.1261 0.2275 -0.0082 26 FE2 4f3- -0.0060 -0.0019 -0.0047 0.0003 0.0000 -0.0004 0.0001 0.0001 0.0002 -0.0152 27 FE2 4f2- -0.0040 0.0126 0.0000 -0.0006 0.0024 0.0170 0.0406 0.0039 0.0580 -0.5350 28 FE2 4f1- 0.0016 -0.0055 0.0001 0.0081 0.0058 -0.0136 -0.0209 -0.0075 -0.0410 -0.8445 29 H23 1s 0.0107 -0.0218 -0.0059 -0.1951 0.0474 0.0339 0.5963 1.0589 -0.7004 -0.0100 30 H23 1s 0.1430 -0.4543 -0.0154 -0.4498 0.1730 0.7717 -0.4287 -0.3284 -0.1944 -0.0601 31 O1 2py 0.0082 0.0102 -0.0017 -0.0395 -0.0336 -0.0657 0.0287 0.0132 0.0831 -0.0102 32 O1 2py 0.0116 -0.0432 0.0052 0.1032 0.0926 0.2095 -0.1071 -0.0659 -0.2876 0.0218 33 O1 2py -0.1408 0.0585 0.0065 0.0039 0.0299 0.1314 -0.1510 -0.1883 -0.0333 -0.0050 34 O1 3d2- 0.7178 -0.3407 -0.0500 -0.3534 -0.1959 -0.3633 0.1272 0.0533 0.2739 -0.0056 35 O1 3d1- 0.0574 -0.0293 0.5869 0.3094 -0.6421 0.1992 0.0870 -0.0303 -0.0033 -0.0051 36 O23 1s -0.4048 1.2974 0.0063 0.4270 -0.1316 -0.7103 0.7542 0.6677 2.4889 0.0070 37 O23 1s -0.6196 1.9809 0.0221 0.9638 -0.3777 -1.7813 1.3556 0.9937 4.4235 0.0258 38 O23 2px 0.0240 -0.0266 0.0045 0.1635 -0.0229 -0.1053 -0.0924 -0.1841 -0.1432 0.0197 39 O23 2px -0.0019 0.0323 -0.0085 -0.3988 0.0535 0.1694 0.4261 0.7489 0.5301 -0.0517 40 O23 2px -0.1079 -0.3363 0.0050 -0.2431 0.0649 0.3568 -0.1489 -0.0542 -0.2681 -0.0175 41 O23 2py 0.0015 -0.0456 0.0095 0.2041 -0.1044 -0.3148 -0.1037 -0.2935 -0.0841 0.0144 42 O23 2py 0.0143 -0.0261 -0.0228 -0.4869 0.2693 0.7131 0.5277 1.1685 0.3477 -0.0474 43 O23 2py 0.2041 -0.2632 -0.0223 -0.3955 0.1981 0.8808 -0.5720 -0.4769 -0.5433 -0.0410 44 O23 2pz 0.0021 -0.0060 0.0011 -0.0230 -0.0535 0.0956 0.2413 -0.1443 -0.0159 0.0200 45 O23 2pz 0.0061 -0.0257 -0.0092 0.2289 0.4743 -0.4992 -0.8590 0.4892 0.0575 -0.0429 46 O23 2pz 0.0337 -0.1074 -0.0078 0.4583 0.5524 -0.3638 -0.0328 -0.0962 -0.0343 0.0078 47 O23 3d2- -0.3504 -0.8223 0.0512 0.0947 0.1208 0.2990 -0.3790 -0.5789 0.9285 -0.0024 48 O23 3d1- -0.0249 -0.0758 -0.5695 0.4101 -0.2611 -0.2618 -0.9579 0.5754 0.0441 -0.0078 49 O23 3d0 0.1764 -0.6061 0.0239 0.7050 0.3175 0.2318 0.4895 0.8376 -0.0635 0.0062 50 O23 3d1+ 0.0648 0.0482 0.9864 -0.1687 0.6130 -0.3841 -0.6552 0.3656 0.0289 0.0012 51 O23 3d2+ -0.8767 -0.5127 0.0683 -0.4902 -0.3046 -0.5972 0.3683 0.3952 -0.2179 -0.0049 52 N12 1s 0.0003 -0.0010 0.0000 -0.0009 0.0004 -0.0016 0.0025 -0.0050 -0.0112 -0.0103 53 N12 2px -0.0104 -0.0063 0.0311 0.0103 0.0307 -0.0430 0.0207 -0.0346 -0.0282 -0.0004 54 N12 2px 0.0240 0.0387 -0.0535 0.1649 -0.0516 -0.0522 0.0060 -0.0439 0.0819 -0.0023 55 N12 2py 0.0116 -0.0158 -0.0175 0.0336 0.0258 -0.0635 0.0442 -0.0638 -0.0387 -0.0010 56 N12 2py -0.0278 0.0236 0.0315 -0.0887 -0.0465 0.0747 0.0269 -0.0764 -0.1109 0.0018 57 N12 2pz 0.0091 -0.0306 0.0007 0.0401 0.0337 -0.0478 0.0319 -0.0504 -0.0392 -0.0021 58 N12 2pz -0.0339 0.1135 -0.0060 -0.0817 0.1295 -0.2191 0.0464 0.0258 0.1329 0.0035 59 N3 2py -0.0048 -0.0081 0.0191 0.0062 -0.0141 0.0057 0.0044 -0.0018 0.0053 -0.0002 60 N3 2py 0.0248 -0.0043 -0.0385 -0.1834 0.0230 0.0823 0.0073 -0.0006 -0.1273 0.0028 61 N45 1s 0.0007 -0.0023 0.0002 0.0020 -0.0016 -0.0025 -0.0039 -0.0003 -0.0104 -0.0108 62 N45 2px -0.0147 -0.0066 -0.0265 0.0035 -0.0531 -0.0165 -0.0252 0.0014 -0.0236 0.0022 63 N45 2px 0.0263 0.0599 0.0534 0.0716 0.0530 -0.0771 -0.0015 -0.0369 0.0809 0.0010 64 N45 2py 0.0134 -0.0131 0.0184 0.0340 -0.0573 -0.0511 -0.0486 0.0019 -0.0304 -0.0001 65 N45 2py -0.0304 0.0125 -0.0323 -0.0531 0.0251 -0.0025 -0.1093 -0.0002 -0.1063 -0.0002 66 N45 2pz -0.0078 0.0262 -0.0023 -0.0340 0.0492 0.0317 0.0387 -0.0026 0.0321 0.0042 67 N45 2pz 0.0310 -0.1023 -0.0012 0.0635 0.2568 0.0360 -0.0681 -0.0315 -0.1258 -0.0052 68 N6 2py -0.0068 -0.0093 -0.0159 0.0140 0.0159 -0.0107 -0.0022 -0.0002 0.0053 -0.0020 69 N6 2py 0.0348 -0.0226 0.0255 -0.0881 -0.0297 0.0644 -0.0542 0.0313 -0.1238 -0.0010 Orbital 61 62 63 64 65 66 67 68 69 Energy 4.9505 4.9995 5.2079 5.2203 5.2780 5.5812 5.6580 40.1092 40.4513 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py 0.0000 0.0033 0.0000 -0.0001 0.0013 0.0009 0.0031 0.0507 1.2425 2 FE1 2py 0.0003 0.0298 -0.0001 -0.0001 0.0122 0.0086 0.0304 0.0303 0.7949 3 FE1 2py -0.0006 -0.0446 0.0001 -0.0064 -0.0045 -0.0207 -0.0437 -0.0096 -0.4201 4 FE1 2py 0.0027 0.0520 0.0003 -0.0085 -0.2651 0.3047 0.0465 -0.1201 0.2408 5 FE1 2py 0.0042 -0.0060 -0.0038 0.0002 -0.0074 0.1662 -0.1547 -0.0354 0.0622 6 FE1 3d2- -0.0001 -0.0016 0.0000 0.0015 -0.0134 0.0052 0.0064 -0.0004 -0.0010 7 FE1 3d2- 0.0003 0.0211 -0.0006 -0.0021 0.0763 -0.0246 -0.0591 0.0067 0.0086 8 FE1 3d2- -0.0040 -0.0311 0.0046 -0.0110 0.0236 0.0718 0.3429 0.0201 -0.0590 9 FE1 3d1- 0.0001 -0.0033 0.0000 -0.0028 -0.0233 0.0041 0.0095 -0.0033 -0.0011 10 FE1 3d1- -0.0005 0.0378 -0.0001 0.0126 0.1268 -0.0186 -0.0863 0.0246 0.0122 11 FE1 3d1- 0.0017 -0.0345 -0.0018 0.0070 0.0978 -0.3240 0.4229 0.0551 -0.0926 12 FE1 4f3- 0.0083 0.0003 0.9999 0.0129 0.0009 0.0009 -0.0042 0.0000 0.0000 13 FE1 4f2- -0.0001 0.0706 -0.0060 0.5110 -0.8551 0.0203 -0.0276 -0.0013 -0.0002 14 FE1 4f1- -0.0002 0.0742 0.0115 -0.8589 -0.5053 0.0273 -0.0023 -0.0018 -0.0002 15 FE2 2py 0.0000 0.0009 0.0000 0.0012 0.0028 0.0021 0.0022 1.2425 -0.0518 16 FE2 2py -0.0001 0.0088 0.0002 0.0113 0.0265 0.0206 0.0216 0.7958 -0.0353 17 FE2 2py 0.0002 0.0055 -0.0004 -0.0161 -0.0379 -0.0258 -0.0384 -0.4207 0.0250 18 FE2 2py -0.0014 -0.2961 0.0027 -0.0184 -0.0080 -0.1138 0.2796 0.2313 -0.1390 19 FE2 2py -0.0035 -0.0136 0.0037 0.0107 -0.0139 -0.2113 0.0659 0.0595 -0.0402 20 FE2 3d2- 0.0001 -0.0127 -0.0001 -0.0010 -0.0036 0.0035 0.0075 -0.0010 -0.0003 21 FE2 3d2- -0.0002 0.0755 0.0002 0.0092 0.0318 -0.0418 -0.0504 0.0092 0.0060 22 FE2 3d2- 0.0046 0.0338 -0.0039 0.0004 -0.0186 0.2622 0.2365 -0.0574 0.0246 23 FE2 3d1- 0.0001 0.0229 -0.0001 -0.0004 0.0070 -0.0069 -0.0078 0.0013 0.0032 24 FE2 3d1- -0.0005 -0.1261 0.0008 -0.0129 -0.0566 0.0695 0.0578 -0.0142 -0.0234 25 FE2 3d1- 0.0019 -0.1166 -0.0018 -0.0041 0.0053 -0.5293 0.0643 0.0882 -0.0624 26 FE2 4f3- -0.9999 0.0017 0.0084 0.0002 0.0002 0.0027 0.0009 0.0000 0.0000 27 FE2 4f2- 0.0096 0.8392 -0.0005 0.0209 0.0739 0.0235 0.0008 0.0003 0.0013 28 FE2 4f1- 0.0119 -0.5298 0.0005 -0.0191 -0.0651 -0.0082 0.0109 -0.0004 -0.0017 29 H23 1s 0.0005 -0.0106 0.0004 -0.0097 -0.0136 0.0429 0.0720 -0.0263 -0.0241 30 H23 1s -0.0015 -0.0752 -0.0003 -0.0657 -0.0904 0.0161 0.0304 -0.0573 -0.0526 31 O1 2py -0.0100 0.0003 0.0100 -0.0094 0.0007 0.0077 0.0132 0.0002 0.0001 32 O1 2py 0.0193 0.0209 -0.0199 0.0216 0.0225 -0.0212 -0.0360 -0.0048 -0.0043 33 O1 2py -0.0142 0.0381 0.0130 -0.0028 0.0425 -0.0940 -0.1577 -0.0218 -0.0199 34 O1 3d2- -0.0040 -0.0134 0.0041 -0.0060 -0.0143 0.0019 0.0026 0.0027 0.0025 35 O1 3d1- -0.0036 -0.0043 -0.0037 0.0045 0.0030 0.0051 -0.0028 0.0040 -0.0043 36 O23 1s 0.0003 -0.2864 0.0016 -0.0147 -0.3140 -0.0641 -0.1207 -0.0022 -0.0020 37 O23 1s 0.0010 -0.5159 0.0031 -0.0145 -0.5694 -0.2101 -0.3834 0.0727 0.0667 38 O23 2px -0.0180 0.0403 0.0165 0.0221 0.0451 -0.0175 -0.0287 0.0154 0.0141 39 O23 2px 0.0353 -0.1700 -0.0315 -0.0625 -0.1923 0.0743 0.1217 -0.0463 -0.0424 40 O23 2px -0.0243 -0.0182 0.0225 -0.0181 -0.0187 0.1805 0.3173 -0.0212 -0.0197 41 O23 2py 0.0102 0.0705 -0.0101 0.0189 0.0794 -0.0151 -0.0234 0.0270 0.0248 42 O23 2py -0.0197 -0.2537 0.0206 -0.0638 -0.2880 0.0866 0.1391 -0.0896 -0.0821 43 O23 2py 0.0117 0.0495 -0.0136 -0.0367 0.0520 0.1268 0.2329 -0.0806 -0.0739 44 O23 2pz 0.0000 -0.0516 -0.0002 -0.0196 0.0407 -0.0191 0.0110 -0.0016 0.0017 45 O23 2pz 0.0001 0.2118 0.0007 0.0440 -0.1662 0.1075 -0.0613 -0.0449 0.0486 46 O23 2pz 0.0130 0.0144 -0.0124 -0.0130 0.0034 0.1105 -0.0600 -0.1523 0.1644 47 O23 3d2- 0.0042 -0.0488 -0.0037 -0.0059 -0.0524 0.0094 0.0145 -0.0058 -0.0053 48 O23 3d1- 0.0044 0.0719 0.0031 0.0076 -0.0553 0.0027 -0.0018 0.0059 -0.0064 49 O23 3d0 0.0000 -0.0254 0.0001 0.0043 -0.0279 0.0150 0.0246 -0.0046 -0.0042 50 O23 3d1+ -0.0065 0.0466 -0.0059 -0.0010 -0.0353 -0.0042 0.0023 -0.0012 0.0013 51 O23 3d2+ 0.0075 0.0125 -0.0067 -0.0037 0.0138 -0.0034 -0.0053 0.0064 0.0059 52 N12 1s -0.0001 -0.0161 -0.0064 -0.0123 0.0444 0.3881 -1.4508 -0.0043 -0.0057 53 N12 2px 0.0002 0.0017 0.0047 0.0022 0.0076 0.0242 -0.0712 -0.0008 0.0056 54 N12 2px 0.0020 0.0111 -0.0175 -0.0004 -0.0204 -0.0587 -0.0033 0.0041 0.0169 55 N12 2py -0.0001 -0.0008 -0.0031 0.0003 0.0166 0.0311 -0.1100 0.0012 0.0092 56 N12 2py -0.0005 0.0230 0.0096 -0.0006 -0.0011 0.0171 -0.0392 -0.0077 -0.0053 57 N12 2pz 0.0004 0.0016 -0.0006 -0.0041 0.0115 0.0352 -0.0871 0.0009 0.0077 58 N12 2pz -0.0023 0.0158 0.0038 0.0064 -0.0564 0.0442 -0.0617 -0.0190 0.0288 59 N3 2py 0.0001 -0.0019 0.0029 -0.0019 0.0020 -0.0055 0.0067 0.0013 -0.0003 60 N3 2py -0.0005 0.0023 -0.0089 0.0003 0.0162 0.0596 -0.0170 -0.0074 -0.0172 61 N45 1s -0.0041 0.0342 -0.0001 -0.0207 -0.0280 -1.4484 -0.3974 -0.0061 -0.0038 62 N45 2px -0.0052 0.0064 -0.0001 -0.0007 0.0017 -0.0740 -0.0150 0.0056 -0.0012 63 N45 2px 0.0163 -0.0220 0.0001 -0.0018 0.0063 0.0256 -0.0533 0.0172 0.0027 64 N45 2py 0.0030 0.0166 0.0001 -0.0012 0.0005 -0.1090 -0.0281 0.0093 0.0005 65 N45 2py -0.0100 -0.0080 0.0006 0.0015 0.0194 -0.0535 -0.0078 -0.0059 -0.0072 66 N45 2pz 0.0004 -0.0100 -0.0003 0.0022 -0.0016 0.0932 0.0139 -0.0077 -0.0002 67 N45 2pz -0.0033 0.0607 0.0021 0.0009 -0.0047 0.0767 -0.0068 -0.0273 0.0212 68 N6 2py -0.0030 0.0025 0.0000 0.0000 -0.0012 0.0087 -0.0012 -0.0002 0.0013 69 N6 2py 0.0109 0.0160 -0.0016 0.0025 0.0042 -0.0460 0.0428 -0.0179 -0.0060 Mulliken population Analysis for root number: 1 ----------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1139 2.3481 0.4613 0.9219 1.8342 3.6671 0.0627 0.0314 0.0628 0.0313 2px 2.0969 2.2040 0.0000 0.0000 1.5412 3.6354 0.6074 0.3516 0.5723 1.1804 2pz 2.2679 2.4579 0.0000 0.0000 1.6535 3.2829 1.2639 1.5732 1.1593 0.5890 3d0 1.9568 1.0581 0.0000 0.0000 0.0018 0.0036 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1117 1.2393 0.0000 0.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0398 1.1098 0.0000 0.0000 0.0043 0.0024 0.0000 0.0000 0.0000 0.0000 4f0 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0978 2.1864 0.0000 0.0000 1.9118 3.2574 1.8318 -0.0153 1.7488 -0.0177 3d2- 1.0284 1.1094 0.0000 0.0000 0.0002 0.0064 0.0000 0.0000 0.0000 0.0000 3d1- 1.1241 1.2289 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8377 14.9423 0.4613 0.9219 6.9475 13.8565 3.7657 1.9408 3.5433 1.7830 Total electronic charge= 63.000000 Expectation values of various properties for root number: 1 --------------------------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.18307468 0.00000000 -1.80599027 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.18194085 0.00000000 -1.80599027 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.32793780 0.00000000 0.94168447 -214.30524965 0.00000000 -453.84645839 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.28180880 0.00000000 0.94168447 -30.26747807 0.00000000 2.95133998 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.74791622 0.00000000 1.41252671 119.78194844 0.00000000 -239.52986466 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.62373975 0.00000000 1.41252671 -16.60224366 0.00000000 33.22598341 Spin density matrix for root number: 1 -------------------------------------- symmetry species 1 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 symmetry species 2 1.00000000 0.00000000 1.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Mulliken spin population Analysis for root number: 1 --------------------------------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 0.0010 -0.0002 0.0056 0.0119 0.0059 0.0120 0.0003 0.0001 0.0008 0.0004 2px 0.0014 0.0010 0.0000 0.0000 0.0088 0.0224 0.0051 -0.0013 0.0083 0.0168 2pz -0.0012 -0.0018 0.0000 0.0000 0.0275 0.0566 0.0078 0.0141 0.0151 0.0082 3d0 0.0114 0.9808 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 3d1+ 0.9660 0.9414 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 3d2+ 0.9816 0.9614 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 4f0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 0.0007 0.0015 0.0000 0.0000 0.0120 0.0200 0.0138 0.0001 0.0241 0.0004 3d2- 0.9822 0.9625 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 3d1- 0.9691 0.9429 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 3.9121 4.7896 0.0056 0.0119 0.0546 0.1121 0.0270 0.0131 0.0482 0.0259 Total electronic charge= 9.000000 Input file to MOLDEN was generated! Input file to MOLDEN was generated! Timings ------- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - time fraction - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 1) Input section : 0.67 0.00 - Input processing : 0.67 0.00 - Create GUGA tables : 0.00 0.00 - Create determinant tables : 0.00 0.00 2) Wave function optimization : 5514.99 1.00 - transformation section : 5450.83 0.99 . AO=>MO integral transformation : 2078.92 0.38 . Fock-matrix generation : 1972.55 0.36 - CI optimization : 1.44 0.00 . construct Hdiag : 0.05 0.00 . construct Hsel : 0.02 0.00 . Davidson diagonalization : 0.00 0.00 .. sigma vector generation : 0.00 0.00 .. HCSCE : 0.00 0.00 .. page_in/page_out : 0.00 0.00 . density matrix generation : 0.32 0.00 - orbital optimization : 62.57 0.01 3) Output section : 3.98 0.00 - Create/update the file RELAX : 0.01 0.00 - Create/update the file COMFILE : 0.00 0.00 - Create/update the file JOBIPH : 3.97 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total : 5519.64 1.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 13 TRAINT 393.42 15.00 5901.33 17.00 6688.17 15 JOBIPH 818.26 32.00 571.18 180.00 4181.01 20 JOBOLD 156.41 27.00 156.35 0.00 0.00 27 TEMP02 536.91 139.00 3244.78 62.00 1447.31 32 RELAX 288.23 1.00 0.43 21.00 294.73 33 COMFILE 2843.20 14.00 2836.86 0.00 0.00 37 TEMP01 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 64295.0016459280.84 0.00 0.00 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 64527.0016472081.82 280.00 12611.22 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: rasscf at Fri Dec 27 14:12:05 CET 2002 /rc= 0 --- *********************************** L I N K I N F O R M A T I O N *********************************** Existing link EGP.DAT_diag /u4/carissan/EGP/PSEUDOS/egp_new.diag Existing link JOBOLD Fe92.JobIph Existing link PSNL /u4/carissan/EGP/PSEUDOS/PSNL Existing link molcas /usr/local/src/5.2-EGP/shell/molcas.ksh Making symbolic link ONEINT /work1/yannick/Fe92/molcas/Fe92.OneInt Making symbolic link JOBIPH /work1/yannick/Fe92/molcas/Fe92.JobIph Making symbolic link JOBMIX /work1/yannick/Fe92/molcas/Fe92.JobMix Making symbolic link PT2ORB /work1/yannick/Fe92/molcas/Fe92.Pt2Orb Making symbolic link LUCIEX /work1/yannick/Fe92/molcas/purge.tmp007 Making symbolic link MOLONE /work1/yannick/Fe92/molcas/purge.tmp009 Making symbolic link COMFILE /work1/yannick/Fe92/molcas/Fe92.ComFile Making symbolic link ORDINT /work1/yannick/Fe92/molcas/Fe92.OrdInt Making symbolic link ORDINT1 /work1/yannick/Fe92/molcas/Fe92.OrdInt1 Making symbolic link ORDINT2 /work1/yannick/Fe92/molcas/Fe92.OrdInt2 Making symbolic link ORDINT3 /work1/yannick/Fe92/molcas/Fe92.OrdInt3 Making symbolic link ORDINT4 /work1/yannick/Fe92/molcas/Fe92.OrdInt4 Making symbolic link ORDINT5 /work1/yannick/Fe92/molcas/Fe92.OrdInt5 Making symbolic link ORDINT6 /work1/yannick/Fe92/molcas/Fe92.OrdInt6 Making symbolic link ORDINT7 /work1/yannick/Fe92/molcas/Fe92.OrdInt7 Making symbolic link ORDINT8 /work1/yannick/Fe92/molcas/Fe92.OrdInt8 Making symbolic link ORDINT9 /work1/yannick/Fe92/molcas/Fe92.OrdInt9 Making symbolic link LUHLF1 /work1/yannick/Fe92/molcas/purge.tmp001 Making symbolic link LUHLF11 /work1/yannick/Fe92/molcas/purge.tmp0011 Making symbolic link LUHLF12 /work1/yannick/Fe92/molcas/purge.tmp0012 Making symbolic link LUHLF13 /work1/yannick/Fe92/molcas/purge.tmp0013 Making symbolic link LUHLF14 /work1/yannick/Fe92/molcas/purge.tmp0014 Making symbolic link LUHLF15 /work1/yannick/Fe92/molcas/purge.tmp0015 Making symbolic link LUHLF16 /work1/yannick/Fe92/molcas/purge.tmp0016 Making symbolic link LUHLF17 /work1/yannick/Fe92/molcas/purge.tmp0017 Making symbolic link LUHLF18 /work1/yannick/Fe92/molcas/purge.tmp0018 Making symbolic link LUHLF19 /work1/yannick/Fe92/molcas/purge.tmp0019 Making symbolic link LUHLF2 /work1/yannick/Fe92/molcas/purge.tmp002 Making symbolic link LUHLF21 /work1/yannick/Fe92/molcas/purge.tmp0021 Making symbolic link LUHLF22 /work1/yannick/Fe92/molcas/purge.tmp0022 Making symbolic link LUHLF23 /work1/yannick/Fe92/molcas/purge.tmp0023 Making symbolic link LUHLF24 /work1/yannick/Fe92/molcas/purge.tmp0024 Making symbolic link LUHLF25 /work1/yannick/Fe92/molcas/purge.tmp0025 Making symbolic link LUHLF26 /work1/yannick/Fe92/molcas/purge.tmp0026 Making symbolic link LUHLF27 /work1/yannick/Fe92/molcas/purge.tmp0027 Making symbolic link LUHLF28 /work1/yannick/Fe92/molcas/purge.tmp0028 Making symbolic link LUHLF29 /work1/yannick/Fe92/molcas/purge.tmp0029 Making symbolic link LUHLF3 /work1/yannick/Fe92/molcas/purge.tmp003 Making symbolic link LUHLF31 /work1/yannick/Fe92/molcas/purge.tmp0031 Making symbolic link LUHLF32 /work1/yannick/Fe92/molcas/purge.tmp0032 Making symbolic link LUHLF33 /work1/yannick/Fe92/molcas/purge.tmp0033 Making symbolic link LUHLF34 /work1/yannick/Fe92/molcas/purge.tmp0034 Making symbolic link LUHLF35 /work1/yannick/Fe92/molcas/purge.tmp0035 Making symbolic link LUHLF36 /work1/yannick/Fe92/molcas/purge.tmp0036 Making symbolic link LUHLF37 /work1/yannick/Fe92/molcas/purge.tmp0037 Making symbolic link LUHLF38 /work1/yannick/Fe92/molcas/purge.tmp0038 Making symbolic link LUHLF39 /work1/yannick/Fe92/molcas/purge.tmp0039 Making symbolic link MOLINT /work1/yannick/Fe92/molcas/purge.tmp004 Making symbolic link MOLINT1 /work1/yannick/Fe92/molcas/purge.tmp0041 Making symbolic link MOLINT2 /work1/yannick/Fe92/molcas/purge.tmp0042 Making symbolic link MOLINT3 /work1/yannick/Fe92/molcas/purge.tmp0043 Making symbolic link MOLINT4 /work1/yannick/Fe92/molcas/purge.tmp0044 Making symbolic link MOLINT5 /work1/yannick/Fe92/molcas/purge.tmp0045 Making symbolic link MOLINT6 /work1/yannick/Fe92/molcas/purge.tmp0046 Making symbolic link MOLINT7 /work1/yannick/Fe92/molcas/purge.tmp0047 Making symbolic link MOLINT8 /work1/yannick/Fe92/molcas/purge.tmp0048 Making symbolic link MOLINT9 /work1/yannick/Fe92/molcas/purge.tmp0049 Existing file returncode --- Start Module: caspt2 at Fri Dec 27 14:12:06 CET 2002 Input File: yannick.temp_interpret.20557 --- grabit: MOLCASMEM is 256 ************************************************************************************************************************** * * * MOLCAS version 5.2 patch level 057 * * * * C A S P T 2 * * 2-nd order perturbtation theory for a CASSCF reference functions * * * * authors: * * K. Andersson, P.Aa. Malmqvist, B.O. Roos and A.J. Sadlej * * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * * * * (C) copyright, all rights reserved. * * Permission is hereby granted to use but not to * * reproduce or distribute any part of this program * * module created at : Thu Oct 24 14:54:22 CEST 2002 * * * * * ************************************************************************************************************************** Job run on: Fri Dec 27 2002 at 14:12:06 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes ************************************************************************************************************************** * * * Project: * * [Fe2(OH)3(NH3)6]2+ * * NH3 EGP : nh3_gah3nh3 et base associee * * Fe.ECP.Dolg..6s5p3d1f.. * * H.3-21G...2s. * * O.ECP.Dolg..2s3p.. * * * * CASPT2 root 1 * * * ************************************************************************************************************************** Header of the ONEINT file: -------------------------- fe2(NH3)6 Integrals generated by seward 4.2.0 , Fri Dec 27 13:41:55 2002 Cartesian coordinates: ----------------------------------------- No. Label X Y Z ----------------------------------------- 1 FE1 0.00000 0.00000 2.37387 2 FE2 0.00000 0.00000 -2.37387 3 H1 4.90006 0.00000 0.00000 4 H23 -2.45003 -4.24357 0.00000 5 O1 2.97462 0.00000 0.00000 6 O23 -1.48740 -2.57607 0.00000 7 N12 1.68809 2.92378 4.79990 8 N3 -3.37618 0.00000 4.79990 9 N45 1.68809 2.92378 -4.79990 10 N6 -3.37618 0.00000 -4.79990 11 H23 -2.45003 4.24357 0.00000 12 O23 -1.48740 2.57607 0.00000 13 N12 1.68809 -2.92378 4.79990 14 N45 1.68809 -2.92378 -4.79990 ----------------------------------------- Nuclear repulsion energy = 375.662747 Wave function specifications: ----------------------------- Number of closed shell electrons 52 Number of electrons in active shells 11 Max number of holes in RAS1 space 0 Max number of electrons in RAS3 space 0 Number of inactive orbitals 26 Number of active orbitals 10 Number of secondary orbitals 146 Spin quantum number 4.5 State symmetry 1 Number of configuration state fnc. 6 Number of root(s) available 1 This is a CASSCF reference function Orbital specifications: ----------------------- Symmetry species 1 2 Frozen orbitals 0 0 Inactive orbitals 17 9 Active orbitals 6 4 Secondary orbitals 90 56 Deleted orbitals 0 0 Number of basis functions 113 69 Type of Fock operator to use: G3 Type of HZERO operator to use: STANDARD Extra imaginary denominator shift SHIFTI= 0.40000000 The CANONICAL keyword was not used in the RASSCF program. Therefore, input orbitals should be transformed. The input orbitals and the CI vector will be transformed. Memory requirements for PRPCTL (Above SGUGA): Needed for DIADNS alone : 3289398 Total, for PRPCTL : 6219159 ---------------------------------------------------------------------------- ---- Available workspace now: 33552986 Approximate needs (provisional guess only): Needed for POLY3: 338400 MKRHS: 1830843 SIGMA: 2868315 PRPCTL: 6219159 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 -------------------------------------------------------------------------------- The wave function representation has been changed to use quasi-canonical orbitals: those which diagonalize the Fock matrix within inactive-inactive, active-active and virtual-virtual submatrices. Molecular orbitals: ------------------- Quasi-canonical orbitals: Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -4.8386 -4.5366 -3.2652 -3.2607 -2.9778 -2.9768 -1.5555 -1.5385 -0.9743 -0.9160 1 FE1 1s 0.0003 0.4306 -0.0006 0.0000 -0.0004 -0.0007 0.0184 0.0024 -0.0307 -0.0013 2 FE1 1s 0.0006 0.7581 -0.0007 0.0000 -0.0009 -0.0023 0.0385 0.0050 -0.0650 -0.0027 3 FE1 1s 0.0003 0.5163 -0.0025 -0.0002 0.0005 0.0027 0.0274 0.0039 -0.0519 -0.0023 4 FE1 1s 0.0025 0.0262 0.0086 -0.0010 -0.0023 -0.0075 -0.0631 -0.0098 0.0542 -0.0008 5 FE1 1s -0.0066 -0.0169 0.0359 0.0042 0.0022 0.0059 0.0119 0.0141 -0.0681 0.0007 6 FE1 1s 0.0000 -0.0001 0.0042 0.0003 -0.0002 -0.0016 0.0039 0.0013 0.0060 0.0006 7 FE1 2px 0.0000 0.0000 0.0000 -0.0001 0.1053 -0.0346 0.0006 -0.0044 -0.0002 0.0056 8 FE1 2px 0.0000 0.0001 0.0001 -0.0007 0.6968 -0.2290 0.0041 -0.0307 -0.0016 0.0393 9 FE1 2px 0.0001 0.0000 0.0001 0.0001 0.3770 -0.1233 0.0014 -0.0108 -0.0012 0.0168 10 FE1 2px -0.0002 0.0001 -0.0001 -0.0043 0.0057 -0.0019 -0.0014 0.0153 0.0003 -0.0044 11 FE1 2px -0.0005 0.0002 0.0000 -0.0009 0.0000 -0.0002 0.0015 -0.0041 0.0013 -0.0054 12 FE1 2pz 0.0000 -0.0001 -0.0009 0.0000 -0.0343 -0.1045 -0.0050 -0.0007 0.0073 0.0002 13 FE1 2pz -0.0001 -0.0008 -0.0057 -0.0002 -0.2268 -0.6919 -0.0349 -0.0046 0.0514 0.0015 14 FE1 2pz -0.0001 0.0003 -0.0034 0.0000 -0.1255 -0.3812 -0.0144 -0.0018 0.0214 0.0002 15 FE1 2pz -0.0008 -0.0054 -0.0136 -0.0001 -0.0004 -0.0012 0.0144 0.0017 -0.0023 0.0034 16 FE1 2pz 0.0008 0.0035 -0.0111 -0.0009 0.0002 0.0022 -0.0071 -0.0040 0.0196 0.0011 17 FE1 3d0 0.0003 -0.0013 0.0042 0.0004 -0.0010 -0.0034 -0.0040 -0.0009 0.0311 0.0028 18 FE1 3d0 0.0003 0.0042 0.0053 0.0003 -0.0010 -0.0023 -0.0007 -0.0001 0.0132 0.0015 19 FE1 3d0 0.0017 0.0031 -0.0009 -0.0005 -0.0028 -0.0078 0.0018 -0.0026 0.0090 -0.0011 20 FE1 3d1+ 0.0000 -0.0002 -0.0003 -0.0002 0.0004 0.0005 0.0017 -0.0129 -0.0014 0.0398 21 FE1 3d1+ -0.0001 -0.0003 -0.0001 0.0008 0.0013 0.0002 0.0014 -0.0101 -0.0002 0.0173 22 FE1 3d1+ 0.0010 0.0000 -0.0006 0.0010 0.0002 -0.0003 -0.0018 0.0021 0.0032 -0.0086 23 FE1 3d2+ 0.0000 -0.0001 0.0000 -0.0001 -0.0003 -0.0001 -0.0011 0.0084 0.0002 -0.0135 24 FE1 3d2+ -0.0002 -0.0001 0.0002 0.0000 -0.0004 -0.0001 -0.0004 0.0063 -0.0010 -0.0034 25 FE1 3d2+ 0.0013 -0.0001 -0.0009 -0.0028 0.0007 0.0002 -0.0021 0.0034 0.0024 -0.0251 26 FE1 4f0 0.0000 -0.0002 -0.0002 0.0000 -0.0012 -0.0024 -0.0004 -0.0001 -0.0003 0.0000 27 FE1 4f1+ 0.0000 -0.0001 0.0000 0.0000 -0.0042 0.0019 -0.0001 0.0007 0.0000 -0.0016 28 FE1 4f2+ 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0001 -0.0008 0.0000 0.0009 29 FE1 4f3+ 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0006 -0.0001 0.0002 0.0000 30 FE2 1s 0.4364 -0.0005 0.0016 0.0001 -0.0002 -0.0006 0.0218 0.0029 -0.0519 -0.0018 31 FE2 1s 0.7793 -0.0010 0.0025 0.0002 0.0000 -0.0002 0.0473 0.0063 -0.1135 -0.0038 32 FE2 1s 0.5039 -0.0002 0.0045 -0.0001 -0.0015 -0.0042 0.0336 0.0044 -0.0924 -0.0038 33 FE2 1s 0.0073 -0.0019 -0.0096 0.0003 0.0044 0.0121 -0.1078 -0.0139 0.2125 0.0114 34 FE2 1s 0.0023 0.0091 -0.0389 -0.0035 -0.0023 -0.0057 0.0071 -0.0116 0.0007 -0.0024 35 FE2 1s 0.0007 0.0005 -0.0039 -0.0005 0.0000 0.0007 -0.0016 -0.0008 0.0085 -0.0003 36 FE2 2px 0.0000 0.0000 0.0037 -0.1127 -0.0001 0.0001 0.0006 -0.0047 -0.0002 0.0069 37 FE2 2px 0.0001 0.0000 0.0243 -0.7490 -0.0010 0.0003 0.0043 -0.0334 -0.0014 0.0499 38 FE2 2px 0.0000 0.0000 0.0124 -0.3819 -0.0006 0.0002 0.0013 -0.0080 -0.0005 0.0116 39 FE2 2px -0.0001 0.0000 0.0006 0.0044 0.0002 -0.0003 -0.0056 0.0316 0.0032 -0.0655 40 FE2 2px 0.0002 0.0000 -0.0005 0.0018 0.0001 -0.0001 0.0007 -0.0004 -0.0008 0.0086 41 FE2 2pz -0.0003 0.0000 0.1124 0.0037 -0.0004 -0.0013 0.0051 0.0007 -0.0070 -0.0002 42 FE2 2pz -0.0017 0.0001 0.7474 0.0243 -0.0029 -0.0088 0.0357 0.0047 -0.0502 -0.0016 43 FE2 2pz -0.0018 0.0000 0.3842 0.0125 -0.0015 -0.0044 0.0108 0.0015 -0.0080 -0.0002 44 FE2 2pz -0.0012 -0.0029 -0.0167 -0.0003 0.0036 0.0101 -0.0420 -0.0063 0.0295 0.0041 45 FE2 2pz 0.0004 0.0021 -0.0111 -0.0011 -0.0006 -0.0016 -0.0001 -0.0024 -0.0278 -0.0028 46 FE2 3d0 0.0009 -0.0002 -0.0002 0.0001 0.0001 0.0002 -0.0016 -0.0003 0.0233 0.0017 47 FE2 3d0 0.0009 -0.0004 -0.0021 -0.0003 0.0016 0.0045 -0.0034 -0.0007 0.0201 0.0011 48 FE2 3d0 -0.0070 -0.0018 -0.0033 0.0037 0.0013 0.0033 0.0025 0.0021 -0.0193 0.0079 49 FE2 3d1+ 0.0000 0.0000 0.0000 0.0029 -0.0001 0.0000 -0.0027 0.0214 0.0031 -0.0919 50 FE2 3d1+ 0.0002 0.0000 -0.0002 0.0019 0.0004 -0.0002 -0.0021 0.0169 0.0022 -0.0535 51 FE2 3d1+ 0.0006 -0.0001 -0.0005 0.0030 -0.0002 0.0001 -0.0022 0.0022 0.0033 -0.0371 52 FE2 3d2+ 0.0000 0.0000 0.0000 0.0009 0.0002 0.0000 -0.0017 0.0141 0.0015 -0.0410 53 FE2 3d2+ 0.0001 0.0000 -0.0002 0.0005 0.0002 -0.0001 -0.0013 0.0104 0.0007 -0.0227 54 FE2 3d2+ 0.0000 0.0002 0.0002 0.0014 0.0006 -0.0003 -0.0005 0.0067 0.0035 -0.0278 55 FE2 4f0 0.0002 0.0000 0.0002 0.0000 0.0001 0.0001 0.0006 0.0001 -0.0003 -0.0001 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 0.0006 0.0001 -0.0016 57 FE2 4f2+ 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0010 0.0002 -0.0013 58 FE2 4f3+ -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 -0.0001 0.0005 0.0000 59 H1 1s 0.0003 0.0002 -0.0001 0.0002 0.0000 0.0001 -0.0736 0.0845 -0.1277 0.1798 60 H1 1s -0.0002 -0.0008 0.0012 0.0011 -0.0005 0.0000 -0.0012 0.0095 -0.0497 0.0775 61 H23 1s 0.0003 0.0003 -0.0001 -0.0005 0.0001 0.0000 -0.1110 -0.1085 -0.2383 -0.1909 62 H23 1s 0.0005 -0.0016 0.0026 -0.0011 0.0000 -0.0008 -0.0021 -0.0093 -0.0891 -0.0814 63 O1 1s -0.0004 -0.0006 -0.0017 0.0023 -0.0039 -0.0016 0.2942 -0.3248 -0.0066 0.0534 64 O1 1s 0.0002 -0.0008 0.0042 -0.0049 0.0043 0.0007 -0.3444 0.3875 0.0142 -0.0879 65 O1 2px -0.0003 -0.0004 -0.0021 0.0026 -0.0035 -0.0015 -0.0153 0.0269 -0.2733 0.3873 66 O1 2px -0.0010 0.0007 -0.0029 0.0011 -0.0024 -0.0019 -0.0044 0.0052 -0.2215 0.3239 67 O1 2px 0.0000 0.0020 -0.0005 -0.0008 -0.0002 0.0007 -0.0228 0.0114 -0.0174 0.0584 68 O1 2pz -0.0004 0.0008 -0.0013 0.0026 0.0031 0.0006 0.0034 -0.0036 -0.0261 0.0367 69 O1 2pz 0.0000 -0.0001 -0.0018 0.0034 0.0030 0.0005 0.0022 -0.0044 -0.0158 0.0248 70 O1 2pz 0.0025 0.0022 -0.0034 0.0020 -0.0020 -0.0038 0.0012 0.0003 0.0251 0.0012 71 O1 3d0 0.0001 0.0001 -0.0003 -0.0004 0.0003 -0.0004 0.0033 -0.0038 0.0060 -0.0095 72 O1 3d1+ 0.0004 -0.0003 0.0009 -0.0011 -0.0015 -0.0006 -0.0008 0.0008 0.0021 -0.0023 73 O1 3d2+ 0.0002 0.0002 0.0007 -0.0004 0.0008 0.0006 -0.0118 0.0128 -0.0072 0.0113 74 O23 1s -0.0006 -0.0011 -0.0032 -0.0023 0.0012 -0.0063 0.4493 0.4213 -0.0068 -0.0534 75 O23 1s 0.0010 -0.0015 0.0076 0.0056 -0.0030 0.0047 -0.5251 -0.4998 0.0230 0.0882 76 O23 2px 0.0004 0.0004 0.0021 0.0006 0.0002 0.0025 0.0087 0.0208 0.2558 0.1110 77 O23 2px 0.0009 -0.0007 0.0030 -0.0016 0.0015 0.0017 0.0022 0.0045 0.2062 0.0988 78 O23 2px 0.0019 -0.0019 0.0006 -0.0035 -0.0010 -0.0004 0.0140 0.0136 0.0190 0.0016 79 O23 2py 0.0005 0.0007 0.0035 0.0030 -0.0014 0.0052 0.0176 0.0240 0.4399 0.4110 80 O23 2py 0.0019 -0.0010 0.0048 0.0016 -0.0015 0.0041 0.0051 0.0051 0.3565 0.3382 81 O23 2py -0.0006 -0.0037 0.0022 -0.0001 -0.0005 -0.0012 0.0337 0.0159 0.0212 0.0638 82 O23 2pz -0.0008 0.0014 -0.0025 -0.0026 -0.0016 0.0039 0.0053 0.0049 -0.0442 -0.0373 83 O23 2pz -0.0005 -0.0003 -0.0032 -0.0041 -0.0019 0.0033 0.0044 0.0062 -0.0275 -0.0255 84 O23 2pz 0.0072 0.0039 -0.0095 -0.0054 -0.0017 -0.0075 0.0013 -0.0105 0.0577 -0.0035 85 O23 3d2- 0.0004 0.0003 0.0011 -0.0001 0.0004 0.0013 -0.0158 -0.0142 -0.0112 -0.0112 86 O23 3d1- -0.0007 0.0005 -0.0014 -0.0014 -0.0008 0.0020 0.0012 0.0010 -0.0037 -0.0025 87 O23 3d0 0.0001 0.0002 -0.0007 0.0004 -0.0006 -0.0004 0.0051 0.0049 0.0110 0.0099 88 O23 3d1+ -0.0004 0.0003 -0.0009 0.0000 0.0003 0.0009 0.0004 0.0004 -0.0022 -0.0009 89 O23 3d2+ -0.0002 -0.0002 -0.0006 -0.0010 0.0007 -0.0010 0.0091 0.0090 0.0070 0.0038 90 N12 1s 0.0000 0.0015 0.0000 -0.0001 0.0006 -0.0018 -0.0016 -0.0005 0.0070 0.0015 91 N12 2px 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0014 0.0025 0.0008 -0.0153 -0.0036 92 N12 2px -0.0001 -0.0003 -0.0006 0.0004 -0.0018 0.0013 0.0039 -0.0068 -0.0114 0.0087 93 N12 2py 0.0000 0.0002 0.0001 0.0000 -0.0008 0.0025 0.0045 0.0004 -0.0267 -0.0060 94 N12 2py 0.0010 -0.0003 -0.0018 -0.0009 -0.0008 0.0010 0.0030 0.0020 -0.0145 -0.0114 95 N12 2pz 0.0000 0.0003 0.0001 0.0000 -0.0007 0.0018 0.0041 0.0004 -0.0224 -0.0043 96 N12 2pz -0.0001 -0.0011 0.0009 -0.0003 0.0001 0.0045 0.0020 0.0003 -0.0222 -0.0026 97 N3 1s 0.0000 0.0006 0.0000 0.0001 -0.0011 -0.0002 -0.0009 0.0000 0.0025 -0.0003 98 N3 2px 0.0000 0.0001 0.0001 0.0000 -0.0015 -0.0006 -0.0015 -0.0003 0.0065 -0.0008 99 N3 2px -0.0001 -0.0015 0.0009 -0.0002 0.0007 0.0014 -0.0004 -0.0005 -0.0017 -0.0007 100 N3 2pz 0.0000 0.0001 0.0000 0.0000 0.0016 0.0004 0.0028 0.0007 -0.0117 0.0015 101 N3 2pz 0.0001 -0.0016 0.0002 0.0003 0.0037 0.0016 0.0027 0.0016 -0.0122 -0.0008 102 N45 1s 0.0015 0.0000 -0.0019 -0.0012 0.0001 0.0002 -0.0022 -0.0008 0.0219 0.0091 103 N45 2px 0.0001 -0.0001 0.0011 0.0006 0.0000 0.0000 0.0034 0.0015 -0.0514 -0.0224 104 N45 2px -0.0023 -0.0002 0.0025 0.0020 -0.0005 0.0006 0.0042 -0.0065 -0.0416 -0.0205 105 N45 2py 0.0001 -0.0001 0.0020 0.0013 0.0000 0.0000 0.0060 0.0013 -0.0888 -0.0378 106 N45 2py -0.0035 -0.0002 0.0037 0.0026 0.0006 0.0005 0.0055 0.0049 -0.0664 -0.0351 107 N45 2pz 0.0000 0.0001 -0.0016 -0.0011 0.0000 0.0000 -0.0055 -0.0012 0.0728 0.0304 108 N45 2pz -0.0012 0.0004 -0.0027 0.0004 -0.0001 -0.0004 0.0059 -0.0003 0.0659 0.0394 109 N6 1s 0.0007 0.0000 -0.0010 0.0011 0.0000 0.0001 -0.0012 0.0003 0.0117 -0.0077 110 N6 2px -0.0001 0.0000 -0.0013 0.0014 0.0000 0.0000 -0.0036 0.0005 0.0551 -0.0370 111 N6 2px 0.0016 0.0001 -0.0018 0.0014 -0.0001 -0.0004 -0.0031 -0.0016 0.0440 -0.0395 112 N6 2pz 0.0000 0.0000 -0.0009 0.0010 0.0000 0.0000 -0.0028 0.0001 0.0390 -0.0253 113 N6 2pz -0.0002 0.0001 -0.0015 0.0022 -0.0001 -0.0001 0.0010 0.0007 0.0367 -0.0282 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -0.8919 -0.8265 -0.8104 -0.7885 -0.7688 -0.7483 -0.7205 -0.8984 -0.7515 -1.1933 1 FE1 1s 0.0325 -0.0034 -0.0438 -0.0041 -0.0012 0.0047 0.0058 -0.0008 0.0058 -0.0028 2 FE1 1s 0.0709 -0.0064 -0.0831 -0.0079 -0.0024 0.0075 0.0097 -0.0017 0.0107 -0.0054 3 FE1 1s 0.0501 -0.0100 -0.1164 -0.0103 -0.0030 0.0144 0.0190 -0.0015 0.0220 -0.0102 4 FE1 1s 0.0047 0.0256 0.0738 0.0059 0.0317 0.1909 0.0358 0.0067 -0.1104 0.0330 5 FE1 1s -0.0737 -0.1656 -0.0909 0.0260 -0.0919 -0.5184 -0.0783 -0.0095 0.1148 0.0306 6 FE1 1s 0.0648 -0.0110 0.0022 -0.0037 -0.0039 0.0355 0.0609 -0.0020 -0.0045 0.0063 7 FE1 2px 0.0003 0.0018 -0.0017 0.0092 0.0029 0.0021 -0.0048 0.0002 -0.0003 0.0004 8 FE1 2px 0.0019 0.0131 -0.0120 0.0650 0.0204 0.0149 -0.0342 0.0012 -0.0026 0.0028 9 FE1 2px 0.0021 0.0102 -0.0103 0.0287 0.0153 0.0184 -0.0390 0.0015 -0.0013 0.0009 10 FE1 2px -0.0057 -0.0383 0.0143 -0.0865 0.0317 -0.0048 0.0090 0.0012 0.0037 -0.0035 11 FE1 2px -0.0092 0.0408 0.0421 -0.0439 -0.0995 -0.0865 0.1763 -0.0102 0.0111 -0.0026 12 FE1 2pz -0.0027 0.0000 -0.0044 -0.0004 0.0014 0.0080 0.0035 -0.0001 0.0002 -0.0002 13 FE1 2pz -0.0190 0.0000 -0.0309 -0.0027 0.0098 0.0566 0.0249 -0.0004 0.0009 -0.0013 14 FE1 2pz 0.0038 -0.0019 -0.0408 -0.0043 0.0097 0.0623 0.0305 0.0000 -0.0022 0.0016 15 FE1 2pz -0.1304 0.0033 0.0708 0.0103 -0.0437 -0.3004 -0.1278 0.0010 0.0633 -0.0420 16 FE1 2pz -0.0891 0.0484 0.1257 0.0150 0.0183 -0.0555 -0.1288 0.0062 -0.0122 -0.0198 17 FE1 3d0 0.0140 0.0066 -0.0366 0.0104 -0.0193 -0.0623 -0.0001 -0.0092 -0.8253 0.0314 18 FE1 3d0 0.0153 0.0012 -0.0103 0.0046 -0.0079 -0.0161 0.0083 -0.0040 -0.3338 0.0191 19 FE1 3d0 0.1527 0.0366 0.0583 0.0059 0.0625 0.2176 -0.0004 0.0037 -0.0945 0.0090 20 FE1 3d1+ -0.0015 0.0056 0.0042 0.0330 -0.0178 -0.0154 0.0414 -0.3330 0.0419 0.0087 21 FE1 3d1+ -0.0011 0.0034 0.0075 0.0188 -0.0226 -0.0237 0.0553 -0.1114 0.0208 0.0038 22 FE1 3d1+ 0.0040 0.0554 0.0014 -0.0099 -0.1565 -0.0768 0.2129 -0.0236 0.0094 -0.0001 23 FE1 3d2+ 0.0006 0.0075 -0.0023 -0.0323 0.0496 -0.0011 -0.0209 -0.8102 -0.0078 0.0021 24 FE1 3d2+ -0.0002 0.0042 -0.0034 -0.0152 0.0472 0.0056 -0.0317 -0.2460 -0.0063 0.0008 25 FE1 3d2+ 0.0137 0.0877 -0.0316 -0.0302 -0.0313 0.0331 -0.0288 0.0025 0.0050 -0.0041 26 FE1 4f0 -0.0006 0.0000 0.0007 -0.0001 -0.0001 0.0009 0.0013 0.0000 0.0007 0.0006 27 FE1 4f1+ 0.0001 -0.0001 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0002 0.0001 0.0000 28 FE1 4f2+ -0.0001 -0.0003 0.0003 0.0013 -0.0014 0.0004 -0.0013 -0.0003 0.0000 -0.0001 29 FE1 4f3+ -0.0006 0.0001 0.0004 0.0000 0.0002 0.0014 0.0007 -0.0001 -0.0001 0.0002 30 FE2 1s -0.0519 0.0024 0.0017 0.0006 0.0021 0.0122 0.0058 0.0000 -0.0012 0.0021 31 FE2 1s -0.1091 0.0047 0.0110 0.0020 0.0050 0.0256 0.0115 -0.0001 -0.0013 0.0040 32 FE2 1s -0.1117 0.0077 -0.0213 -0.0018 0.0030 0.0315 0.0170 -0.0001 -0.0098 0.0072 33 FE2 1s 0.1122 -0.0427 -0.1226 -0.0085 -0.0499 -0.2399 -0.0787 -0.0010 0.0547 -0.0514 34 FE2 1s 0.0422 0.1774 0.1514 -0.0191 0.1072 0.5197 0.0600 0.0091 -0.1059 -0.0286 35 FE2 1s -0.0390 0.0103 0.0295 0.0045 -0.0034 -0.0486 -0.0582 0.0015 0.0069 -0.0048 36 FE2 2px 0.0003 0.0093 0.0001 -0.0085 0.0003 -0.0001 -0.0005 0.0008 -0.0001 0.0002 37 FE2 2px 0.0020 0.0669 0.0010 -0.0613 0.0022 -0.0004 -0.0038 0.0061 -0.0006 0.0015 38 FE2 2px 0.0013 0.0472 -0.0011 -0.0182 -0.0086 0.0052 -0.0080 0.0010 -0.0002 -0.0009 39 FE2 2px -0.0025 -0.0806 -0.0044 0.1184 -0.0557 -0.0212 0.0502 -0.0218 0.0026 0.0011 40 FE2 2px -0.0060 -0.2363 0.0088 0.0370 0.1140 -0.0098 -0.0109 0.0066 -0.0064 0.0003 41 FE2 2pz 0.0079 0.0003 0.0084 0.0006 0.0012 0.0042 0.0014 0.0000 0.0021 -0.0003 42 FE2 2pz 0.0565 0.0022 0.0604 0.0042 0.0086 0.0302 0.0103 0.0001 0.0145 -0.0022 43 FE2 2pz 0.0536 0.0004 0.0392 0.0026 0.0064 0.0268 0.0112 -0.0002 -0.0005 0.0056 44 FE2 2pz -0.2803 0.0047 -0.1658 -0.0109 -0.0480 -0.2464 -0.0895 0.0015 0.0361 -0.0499 45 FE2 2pz -0.1566 0.0294 -0.0443 -0.0088 -0.0089 0.0046 -0.0381 0.0014 -0.0032 -0.0088 46 FE2 3d0 -0.0222 0.0041 0.0270 0.0041 0.0096 0.0462 0.0235 0.0014 -0.0013 -0.8059 47 FE2 3d0 -0.0135 0.0046 0.0222 0.0026 0.0021 0.0121 0.0025 0.0000 -0.0106 -0.1961 48 FE2 3d0 -0.1568 -0.0317 0.0291 0.0144 0.0024 -0.1724 -0.0157 0.0046 -0.0010 0.0014 49 FE2 3d1+ 0.0029 0.0715 -0.0054 0.0493 -0.0585 0.0139 -0.0102 0.0256 -0.0006 0.2531 50 FE2 3d1+ 0.0036 0.0833 -0.0032 0.0218 -0.0548 0.0121 -0.0094 0.0034 0.0006 0.0575 51 FE2 3d1+ 0.0019 0.1957 -0.0174 -0.0107 -0.1556 -0.0171 0.0563 -0.0182 0.0093 -0.0125 52 FE2 3d2+ 0.0020 0.0701 -0.0085 0.0761 0.0164 -0.0162 0.0319 0.0051 -0.0011 -0.3268 53 FE2 3d2+ 0.0008 0.0710 -0.0071 0.0409 0.0013 -0.0123 0.0238 0.0000 0.0015 -0.0749 54 FE2 3d2+ 0.0159 0.0508 0.0061 0.0607 0.0440 0.0463 -0.0917 0.0028 -0.0063 0.0099 55 FE2 4f0 -0.0002 0.0010 0.0014 0.0001 0.0000 0.0015 0.0005 0.0000 -0.0016 0.0008 56 FE2 4f1+ 0.0002 -0.0012 0.0003 -0.0007 0.0006 0.0000 0.0000 0.0003 -0.0001 -0.0002 57 FE2 4f2+ 0.0005 -0.0005 0.0002 0.0017 0.0018 -0.0006 0.0011 0.0000 0.0000 0.0005 58 FE2 4f3+ 0.0001 -0.0001 -0.0014 -0.0001 -0.0003 -0.0013 -0.0006 0.0000 0.0005 -0.0003 59 H1 1s 0.0307 0.0122 0.0111 0.0129 -0.0385 0.0077 -0.0203 0.0024 -0.0189 -0.0057 60 H1 1s 0.0215 -0.0730 0.0523 0.0037 -0.0219 -0.0357 0.0550 -0.0016 -0.0097 -0.0007 61 H23 1s 0.0576 -0.0102 0.0299 -0.0080 0.0340 -0.0308 0.0135 -0.0027 -0.0358 -0.0205 62 H23 1s 0.0547 0.0735 0.0635 0.0088 0.0239 -0.0062 -0.0810 0.0017 -0.0191 -0.0039 63 O1 1s 0.0179 -0.0145 0.0169 0.0151 -0.0288 -0.0106 -0.0027 -0.0059 -0.0072 -0.0021 64 O1 1s -0.0290 -0.0334 -0.0082 -0.0296 0.0679 -0.0248 0.0745 0.0153 0.0332 0.0100 65 O1 2px 0.0703 0.0164 0.0318 0.0313 -0.0822 0.0078 -0.0349 -0.0005 -0.0237 -0.0105 66 O1 2px 0.0494 0.0489 0.0039 0.0265 -0.0677 0.0263 -0.0524 -0.0011 -0.0361 -0.0137 67 O1 2px 0.0011 0.1042 -0.0454 0.0073 -0.0022 0.0469 -0.0896 0.0030 -0.0260 -0.0019 68 O1 2pz -0.1402 -0.0003 0.2013 -0.4341 0.1416 0.2074 0.0413 0.0325 -0.0513 0.0253 69 O1 2pz -0.1129 0.0190 0.1661 -0.3611 0.0907 0.1576 0.0458 0.0318 -0.0411 0.0215 70 O1 2pz 0.1621 -0.0930 0.0527 -0.0185 0.1979 0.3420 -0.0336 0.0162 -0.0672 0.0128 71 O1 3d0 -0.0004 -0.0012 -0.0012 0.0023 0.0019 -0.0026 0.0015 -0.0013 0.0029 0.0000 72 O1 3d1+ 0.0022 -0.0035 -0.0019 0.0008 0.0032 0.0014 -0.0014 0.0006 -0.0007 0.0005 73 O1 3d2+ 0.0012 0.0002 0.0000 0.0009 -0.0015 0.0001 -0.0004 0.0002 -0.0025 -0.0004 74 O23 1s 0.0377 0.0136 0.0304 -0.0107 0.0240 -0.0294 -0.0264 0.0064 -0.0114 -0.0097 75 O23 1s -0.0457 0.0351 -0.0367 0.0257 -0.0531 0.0768 -0.0439 -0.0169 0.0554 0.0180 76 O23 2px -0.0716 -0.2155 -0.0040 -0.0809 -0.5940 0.2582 -0.2705 -0.0726 0.0140 -0.0275 77 O23 2px -0.0472 -0.1438 0.0097 -0.0648 -0.4963 0.2209 -0.2481 -0.0749 0.0238 -0.0216 78 O23 2px 0.0279 0.2004 -0.0243 0.0086 -0.0924 0.1335 -0.2636 -0.0069 0.0169 0.0044 79 O23 2py -0.1160 0.1410 -0.0836 0.0701 0.2570 -0.0712 0.1466 0.0410 0.0443 0.0597 80 O23 2py -0.0823 0.1386 -0.0417 0.0620 0.2066 -0.0744 0.0945 0.0394 0.0601 0.0634 81 O23 2py -0.0076 0.0007 0.0308 0.0006 0.0222 -0.0503 0.0651 0.0022 0.0397 0.0112 82 O23 2pz -0.2683 0.0567 0.3083 0.4725 -0.0091 0.4217 0.2206 -0.0363 -0.0775 0.0830 83 O23 2pz -0.2206 0.0232 0.2482 0.3938 0.0125 0.3424 0.1524 -0.0371 -0.0688 0.0731 84 O23 2pz 0.3426 0.2326 0.0752 -0.0145 -0.0464 0.5778 0.3375 -0.0167 -0.0960 0.0075 85 O23 3d2- 0.0020 0.0000 0.0000 -0.0005 0.0023 -0.0016 0.0023 0.0009 -0.0043 -0.0011 86 O23 3d1- -0.0039 -0.0038 0.0031 0.0010 0.0014 0.0000 -0.0044 -0.0007 0.0007 -0.0007 87 O23 3d0 -0.0004 0.0008 -0.0026 -0.0030 -0.0022 -0.0014 -0.0035 0.0014 0.0052 0.0006 88 O23 3d1+ -0.0026 0.0006 0.0015 0.0010 0.0036 -0.0017 0.0021 0.0022 0.0005 -0.0003 89 O23 3d2+ -0.0011 -0.0003 -0.0001 0.0003 0.0008 -0.0001 0.0008 0.0021 0.0024 0.0011 90 N12 1s -0.0218 0.0001 0.0826 -0.0019 -0.0402 -0.0960 0.0225 -0.0018 0.0059 -0.0019 91 N12 2px 0.0537 0.0026 -0.1948 0.0008 0.1002 0.2328 -0.0565 -0.0017 -0.0091 0.0045 92 N12 2px 0.0670 -0.0051 -0.1854 0.0416 0.1710 0.2897 -0.1708 0.0226 -0.0320 0.0040 93 N12 2py 0.0935 0.0048 -0.3399 0.0128 0.1728 0.4082 -0.1053 0.0174 -0.0170 0.0077 94 N12 2py 0.1153 0.0356 -0.2992 0.0020 0.1650 0.4132 -0.1049 0.0128 -0.0416 0.0046 95 N12 2pz 0.0781 0.0053 -0.2773 0.0110 0.1426 0.3255 -0.0874 0.0059 -0.0331 0.0067 96 N12 2pz 0.0734 -0.0150 -0.3398 0.0011 0.1659 0.4056 -0.0658 0.0165 -0.0090 0.0121 97 N3 1s -0.0088 0.0064 0.0267 0.0144 0.0311 -0.0066 -0.0886 0.0025 -0.0006 -0.0020 98 N3 2px -0.0248 0.0186 0.0720 0.0390 0.0818 -0.0205 -0.2386 0.0105 -0.0115 -0.0051 99 N3 2px -0.0299 0.0187 0.0214 0.0410 0.0967 0.0036 -0.2586 0.0157 0.0043 -0.0040 100 N3 2pz 0.0466 -0.0375 -0.1324 -0.0781 -0.1681 0.0298 0.4739 -0.0180 0.0039 0.0106 101 N3 2pz 0.0479 -0.0296 -0.1719 -0.0910 -0.2112 0.0422 0.5890 -0.0332 0.0180 0.0130 102 N45 1s 0.0814 -0.0711 0.0571 0.0104 0.0345 0.0205 0.0157 0.0016 -0.0047 0.0042 103 N45 2px -0.2013 0.1766 -0.1396 -0.0191 -0.0834 -0.0545 -0.0387 -0.0044 0.0110 -0.0111 104 N45 2px -0.1788 0.3011 -0.1210 -0.0674 -0.1492 -0.0635 -0.0260 -0.0083 0.0121 -0.0118 105 N45 2py -0.3473 0.3175 -0.2406 -0.0505 -0.1499 -0.0913 -0.0726 -0.0063 0.0189 -0.0147 106 N45 2py -0.2889 0.2721 -0.1794 -0.0129 -0.1092 -0.0942 -0.0801 -0.0057 0.0121 -0.0128 107 N45 2pz 0.2807 -0.2634 0.1898 0.0390 0.1179 0.0698 0.0548 0.0047 -0.0132 0.0192 108 N45 2pz 0.3124 -0.2856 0.2762 0.0491 0.1871 0.1229 0.0896 0.0121 -0.0395 0.0161 109 N6 1s 0.0442 0.0736 0.0241 -0.0048 -0.0230 0.0190 -0.0009 -0.0018 -0.0009 0.0006 110 N6 2px 0.2179 0.3711 0.1167 -0.0267 -0.1125 0.0979 -0.0067 -0.0081 -0.0041 0.0017 111 N6 2px 0.1953 0.4273 0.0879 -0.0324 -0.1284 0.1141 -0.0162 -0.0113 -0.0019 0.0014 112 N6 2pz 0.1519 0.2666 0.0781 -0.0211 -0.0778 0.0646 -0.0057 -0.0049 -0.0015 0.0030 113 N6 2pz 0.1660 0.2942 0.1102 -0.0191 -0.0994 0.0853 0.0204 -0.0078 -0.0100 -0.0001 Orbital 21 22 23 24 25 26 27 28 29 30 Energy -0.8512 -1.1950 -1.1243 -0.1980 -0.1745 -0.1607 -0.1427 -0.1326 -0.1047 -0.0900 1 FE1 1s 0.0017 -0.0015 0.0001 0.0066 0.0175 0.0006 -0.0003 0.0002 -0.0003 0.0245 2 FE1 1s 0.0045 -0.0027 0.0001 0.0177 0.0375 0.0003 0.0025 0.0002 -0.0025 0.0544 3 FE1 1s 0.0007 -0.0059 0.0007 0.0007 0.0405 0.0055 -0.0125 0.0014 0.0070 0.0524 4 FE1 1s 0.0037 0.0210 -0.0124 -0.0264 -0.3575 -0.0553 0.1117 -0.0665 -0.1342 -0.6293 5 FE1 1s -0.0292 -0.0106 0.0532 -1.7392 2.0130 0.4114 0.5434 0.2814 3.3356 0.2061 6 FE1 1s -0.0084 0.0009 0.0022 -0.0878 -0.6403 -0.0083 -0.7250 -0.0768 3.5545 1.9445 7 FE1 2px -0.0016 -0.0007 -0.0002 0.0001 0.0000 -0.0018 -0.0002 -0.0021 -0.0005 -0.0006 8 FE1 2px -0.0114 -0.0049 -0.0013 0.0007 -0.0003 -0.0130 -0.0012 -0.0150 -0.0033 -0.0042 9 FE1 2px 0.0053 -0.0013 -0.0016 0.0010 -0.0039 0.0105 -0.0021 -0.0004 -0.0037 -0.0069 10 FE1 2px 0.0280 0.0025 0.0386 -0.0062 0.0336 -0.2736 0.0014 -0.0566 0.0128 0.0673 11 FE1 2px -0.0409 -0.0011 -0.0094 -0.0422 -0.0019 -0.1214 -0.3019 2.2032 -0.0036 0.0744 12 FE1 2pz 0.0005 -0.0001 0.0000 -0.0012 0.0008 0.0003 0.0034 0.0003 0.0026 -0.0006 13 FE1 2pz 0.0037 -0.0009 0.0001 -0.0084 0.0056 0.0019 0.0244 0.0023 0.0190 -0.0040 14 FE1 2pz 0.0007 0.0007 0.0003 -0.0114 -0.0171 -0.0017 -0.0102 -0.0021 -0.0007 -0.0270 15 FE1 2pz -0.0133 -0.0221 0.0037 0.0487 0.2039 0.0332 0.1830 0.0639 0.1233 0.3338 16 FE1 2pz 0.0154 -0.0030 -0.0108 0.5999 -0.8707 -0.1966 -1.2820 -0.2341 -2.5190 -1.1851 17 FE1 3d0 0.0451 0.0133 -0.0038 0.0012 0.0202 0.0041 0.0233 0.0034 0.0192 0.0277 18 FE1 3d0 0.0115 0.0085 -0.0014 0.0151 0.0024 0.0045 0.0121 0.0015 -0.0071 0.0181 19 FE1 3d0 0.0266 0.0110 -0.0107 0.0944 -0.1461 -0.0682 0.0236 -0.0275 -0.0031 -0.1169 20 FE1 3d1+ 0.8156 -0.0248 0.0085 -0.0004 -0.0030 0.0086 -0.0074 -0.0205 -0.0066 -0.0056 21 FE1 3d1+ 0.2563 -0.0097 0.0008 -0.0004 -0.0018 0.0162 -0.0062 0.0026 -0.0038 -0.0028 22 FE1 3d1+ -0.1050 0.0045 -0.0449 0.0079 -0.0243 0.0400 0.1048 -0.3765 0.0236 -0.0876 23 FE1 3d2+ -0.3514 -0.0042 0.0241 -0.0005 0.0025 -0.0151 0.0061 -0.0012 0.0049 0.0013 24 FE1 3d2+ -0.0995 -0.0024 0.0121 -0.0012 0.0057 -0.0058 0.0000 -0.0104 0.0022 0.0115 25 FE1 3d2+ 0.0391 0.0079 -0.0406 0.0038 -0.0481 -0.0732 0.0162 0.2094 0.0012 -0.1520 26 FE1 4f0 -0.0002 0.0003 0.0000 0.0003 0.0003 -0.0001 0.0000 -0.0001 -0.0004 0.0006 27 FE1 4f1+ 0.0001 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 28 FE1 4f2+ -0.0005 0.0001 0.0001 0.0000 -0.0001 -0.0001 -0.0001 0.0003 0.0000 0.0000 29 FE1 4f3+ 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0003 0.0000 30 FE2 1s 0.0000 0.0010 -0.0004 0.0177 0.0129 -0.0004 -0.0123 0.0008 -0.0144 0.0331 31 FE2 1s -0.0001 0.0017 -0.0007 0.0438 0.0290 -0.0004 -0.0232 0.0023 -0.0326 0.0782 32 FE2 1s 0.0001 0.0040 -0.0022 0.0251 0.0286 -0.0035 -0.0450 0.0004 -0.0340 0.0636 33 FE2 1s -0.0085 -0.0295 0.0131 -0.2822 -0.1617 -0.0074 0.1600 -0.0205 0.2881 -0.5114 34 FE2 1s 0.0362 0.0124 -0.0512 1.4758 -1.6648 -0.4410 -1.4011 -0.3193 -2.7669 -2.5357 35 FE2 1s 0.0048 -0.0001 -0.0033 -0.5176 -0.1447 -0.0140 1.0723 0.0816 -3.9484 -0.2929 36 FE2 2px -0.0001 -0.0005 0.0022 -0.0001 0.0004 -0.0036 -0.0001 0.0000 0.0003 0.0000 37 FE2 2px -0.0005 -0.0036 0.0161 -0.0009 0.0031 -0.0262 -0.0010 0.0003 0.0025 0.0001 38 FE2 2px 0.0009 0.0013 -0.0091 -0.0018 0.0013 0.0046 -0.0048 0.0115 0.0008 -0.0005 39 FE2 2px -0.0349 0.0069 -0.0325 0.0362 -0.0236 -0.1428 0.0956 -0.2243 -0.0170 0.0324 40 FE2 2px 0.0067 -0.0046 0.0660 -0.0510 0.0267 1.7129 -0.0183 -1.3717 -0.0076 -0.0284 41 FE2 2pz -0.0001 -0.0002 0.0000 -0.0019 0.0022 0.0001 -0.0012 -0.0003 0.0007 0.0007 42 FE2 2pz -0.0004 -0.0012 0.0002 -0.0143 0.0158 0.0011 -0.0087 -0.0023 0.0049 0.0052 43 FE2 2pz -0.0001 0.0027 -0.0001 0.0322 -0.0013 0.0024 0.0136 0.0004 -0.0185 0.0301 44 FE2 2pz -0.0072 -0.0251 0.0009 -0.3586 0.0991 -0.0370 -0.2777 0.0047 0.1639 -0.2745 45 FE2 2pz 0.0054 0.0019 -0.0102 1.3005 -1.3206 -0.0297 0.7975 0.0186 -1.9405 -0.6019 46 FE2 3d0 -0.0033 -0.4121 0.0041 0.0187 -0.0143 0.0007 0.0157 0.0006 -0.0200 -0.0016 47 FE2 3d0 -0.0004 -0.1000 -0.0003 -0.0005 0.0035 -0.0011 0.0128 -0.0030 0.0000 -0.0047 48 FE2 3d0 -0.0153 -0.0091 0.0276 -0.1508 0.1204 0.0728 0.0495 0.1144 0.2382 0.0949 49 FE2 3d1+ -0.0112 -0.4865 0.7279 0.0014 -0.0021 0.0180 0.0021 -0.0211 -0.0031 -0.0019 50 FE2 3d1+ -0.0038 -0.1113 0.1469 0.0001 0.0010 -0.0140 0.0005 -0.0040 0.0005 0.0036 51 FE2 3d1+ -0.0393 0.0217 -0.1083 -0.0184 0.0150 0.2467 0.0386 -0.2452 0.0336 0.0174 52 FE2 3d2+ 0.0158 0.6462 0.5510 0.0009 0.0000 -0.0096 0.0015 -0.0061 0.0002 -0.0046 53 FE2 3d2+ -0.0008 0.1470 0.1095 -0.0030 0.0047 -0.0109 -0.0001 0.0072 0.0043 0.0058 54 FE2 3d2+ 0.0347 -0.0123 -0.0491 0.0250 -0.0419 0.1463 0.0006 -0.1754 -0.0430 -0.0921 55 FE2 4f0 0.0001 0.0005 -0.0002 -0.0002 -0.0006 0.0001 0.0007 -0.0001 -0.0002 -0.0009 56 FE2 4f1+ 0.0001 0.0005 -0.0005 0.0000 0.0000 0.0003 -0.0001 -0.0001 -0.0001 0.0003 57 FE2 4f2+ 0.0001 -0.0008 -0.0010 -0.0001 0.0000 -0.0004 0.0001 0.0006 0.0000 -0.0001 58 FE2 4f3+ 0.0000 -0.0001 0.0000 0.0002 0.0003 0.0000 -0.0007 -0.0001 0.0000 0.0005 59 H1 1s -0.0215 -0.0093 0.0241 -0.0076 -0.0179 0.0042 0.0195 0.0082 0.0171 -0.0350 60 H1 1s -0.0385 -0.0046 0.0413 0.0372 0.0600 0.0626 -0.0438 0.0040 -0.0676 0.1535 61 H23 1s 0.0225 -0.0043 -0.0250 -0.0166 -0.0319 -0.0034 0.0364 -0.0048 0.0313 -0.0754 62 H23 1s 0.0386 0.0014 -0.0404 0.1007 0.0680 -0.0368 -0.0121 -0.0043 -0.1292 0.3168 63 O1 1s -0.0411 -0.0043 0.0433 -0.0238 -0.0409 0.0342 0.0309 0.0237 0.0225 -0.0517 64 O1 1s 0.0693 0.0014 -0.0572 0.0821 0.1321 -0.1822 -0.0841 -0.1050 -0.0821 0.2111 65 O1 2px -0.0471 -0.0173 0.0624 0.0181 0.0237 -0.0506 -0.0070 -0.0395 -0.0144 0.0110 66 O1 2px -0.0579 -0.0189 0.0634 -0.0111 0.0251 -0.1038 -0.0343 -0.0736 -0.0073 -0.0122 67 O1 2px -0.0052 -0.0021 -0.0055 -0.1466 -0.1978 -0.3728 0.1494 -0.0748 0.2294 -0.5131 68 O1 2pz 0.0580 0.0360 0.0864 -0.0194 0.0057 0.0395 0.0294 -0.0481 0.0033 -0.0209 69 O1 2pz 0.0610 0.0337 0.0761 -0.0247 -0.0002 0.0523 0.0575 -0.0624 0.0128 -0.0432 70 O1 2pz 0.0683 0.0044 0.0395 0.1858 -0.1549 0.1449 -0.1750 -0.5335 -0.2721 -0.0294 71 O1 3d0 0.0010 0.0005 -0.0017 -0.0008 -0.0004 0.0037 -0.0019 0.0018 -0.0006 -0.0001 72 O1 3d1+ 0.0030 0.0000 0.0023 0.0011 -0.0012 -0.0006 -0.0007 0.0014 -0.0008 0.0000 73 O1 3d2+ -0.0019 -0.0008 0.0022 0.0013 0.0020 -0.0032 -0.0010 -0.0021 -0.0005 0.0008 74 O23 1s 0.0422 -0.0012 -0.0427 -0.0450 -0.0763 -0.0318 0.0641 -0.0169 0.0405 -0.1145 75 O23 1s -0.0717 0.0118 0.0579 0.1551 0.2294 0.1718 -0.2245 0.0854 -0.1779 0.4167 76 O23 2px -0.0057 0.0886 0.0390 -0.0141 -0.0063 -0.0880 0.0126 -0.0570 0.0104 0.0090 77 O23 2px -0.0094 0.0854 0.0329 0.0137 0.0012 -0.0490 0.0326 -0.0402 0.0005 0.0564 78 O23 2px 0.0534 0.0150 -0.0748 0.2566 0.0155 -0.6053 0.1940 -0.2495 -0.2119 0.2884 79 O23 2py -0.0533 -0.0423 0.0502 -0.0259 -0.0425 -0.0103 0.0339 -0.0057 0.0229 -0.0577 80 O23 2py -0.0670 -0.0371 0.0513 0.0307 -0.0393 -0.0736 0.1139 -0.0447 0.0131 -0.0108 81 O23 2py -0.0465 -0.0022 0.0312 0.2864 0.3554 -0.0002 -0.0705 0.0496 -0.3067 1.3393 82 O23 2pz -0.0545 0.0165 -0.0885 -0.0397 0.0141 -0.0317 0.0576 0.0492 0.0190 -0.0398 83 O23 2pz -0.0560 0.0120 -0.0791 -0.0552 0.0104 -0.0313 0.0906 0.0618 0.0341 -0.0762 84 O23 2pz -0.0291 0.0286 -0.0896 0.2904 -0.2514 -0.4960 -0.4290 0.3358 -0.3989 -0.0792 85 O23 3d2- 0.0013 -0.0006 -0.0022 0.0019 0.0028 0.0039 -0.0027 0.0022 -0.0007 0.0018 86 O23 3d1- 0.0027 -0.0006 0.0020 -0.0018 0.0019 0.0003 -0.0003 0.0004 0.0003 -0.0002 87 O23 3d0 -0.0012 -0.0001 0.0018 -0.0013 -0.0003 -0.0040 -0.0028 -0.0023 -0.0010 -0.0009 88 O23 3d1+ 0.0010 -0.0003 0.0011 -0.0012 0.0011 -0.0010 0.0004 0.0029 0.0008 0.0000 89 O23 3d2+ -0.0015 -0.0004 0.0006 -0.0012 -0.0017 0.0006 0.0014 0.0005 0.0006 0.0001 90 N12 1s -0.0103 -0.0019 -0.0010 0.0089 0.0311 -0.0045 0.0247 -0.0050 0.0130 0.0356 91 N12 2px 0.0354 0.0043 0.0027 -0.0106 -0.0189 0.0228 0.0050 0.0644 0.0071 -0.0279 92 N12 2px 0.0815 0.0027 0.0145 0.0034 0.0116 0.0021 0.0525 -0.0061 0.0428 0.0144 93 N12 2py 0.0541 0.0076 0.0022 -0.0173 -0.0302 0.0004 0.0254 -0.0404 0.0123 -0.0726 94 N12 2py 0.0908 0.0103 -0.0109 0.0093 -0.0181 -0.0297 0.1480 -0.1410 0.0853 -0.1554 95 N12 2pz 0.0463 0.0056 0.0019 -0.0053 -0.0457 -0.0070 -0.0737 -0.0234 -0.0788 -0.0917 96 N12 2pz 0.0804 0.0063 0.0101 -0.0134 -0.0132 -0.0036 -0.0337 -0.0760 -0.0782 -0.0834 97 N3 1s 0.0118 0.0004 0.0010 0.0045 0.0132 0.0079 0.0065 0.0096 0.0036 0.0160 98 N3 2px 0.0274 0.0011 0.0020 0.0072 -0.0032 0.0079 -0.0378 0.0011 -0.0327 -0.0145 99 N3 2px 0.0695 0.0017 0.0021 -0.0068 -0.0363 -0.0160 -0.0861 -0.1461 -0.0918 -0.0636 100 N3 2pz -0.0773 -0.0013 -0.0039 -0.0108 -0.0201 -0.0137 0.0037 0.0072 -0.0091 -0.0539 101 N3 2pz -0.1340 0.0002 -0.0121 -0.0243 -0.0022 -0.0086 0.0496 0.0719 0.0259 -0.0687 102 N45 1s 0.0005 -0.0004 0.0160 0.0455 0.0001 -0.0140 0.0082 0.0052 -0.0237 0.0404 103 N45 2px -0.0022 0.0052 -0.0471 -0.0171 -0.0259 0.1008 0.0211 -0.0364 0.0079 -0.0299 104 N45 2px -0.0159 0.0052 -0.0888 0.0316 -0.0548 0.1091 0.1176 -0.0362 -0.0046 0.0234 105 N45 2py -0.0007 -0.0001 -0.0812 -0.0286 -0.0381 -0.0455 0.0400 0.0447 0.0341 -0.0992 106 N45 2py 0.0046 -0.0008 -0.0886 0.0700 -0.1076 -0.1295 0.1788 0.1456 0.0145 -0.1715 107 N45 2pz 0.0009 -0.0007 0.0670 0.0956 -0.0415 0.0057 0.0749 0.0168 -0.1104 0.0621 108 N45 2pz 0.0046 -0.0078 0.1081 0.0388 0.0591 0.0402 -0.0419 0.0688 -0.1694 0.2360 109 N6 1s -0.0005 0.0028 -0.0167 0.0230 -0.0016 0.0152 0.0040 -0.0002 -0.0136 0.0194 110 N6 2px -0.0014 0.0124 -0.0955 0.0176 0.0202 0.0061 -0.0237 0.0173 -0.0197 0.0481 111 N6 2px 0.0012 0.0166 -0.1403 -0.0177 0.0434 -0.1128 -0.1002 0.0567 -0.0309 0.0569 112 N6 2pz -0.0006 0.0118 -0.0677 0.0490 -0.0230 -0.0001 0.0440 0.0008 -0.0548 0.0399 113 N6 2pz -0.0090 0.0119 -0.0962 0.0281 0.0091 -0.0402 0.0313 0.0150 -0.0757 0.1150 Orbital 31 32 33 34 35 36 37 38 39 40 Energy -0.0769 -0.0556 -0.0404 -0.0291 -0.0252 -0.0205 -0.0052 0.0068 0.0115 0.0343 1 FE1 1s 0.0024 -0.0017 -0.0019 -0.0031 -0.0051 -0.0081 0.0028 -0.0173 -0.0167 -0.0017 2 FE1 1s 0.0051 -0.0034 -0.0008 -0.0043 -0.0115 -0.0173 0.0017 -0.0404 -0.0163 0.0049 3 FE1 1s 0.0066 -0.0057 -0.0182 -0.0174 -0.0085 -0.0187 0.0226 -0.0328 -0.1190 -0.0374 4 FE1 1s -0.1280 -0.0019 0.3980 0.0330 -0.5968 -0.0822 0.3774 -0.6594 2.0755 0.5705 5 FE1 1s -0.1765 0.2762 3.7809 0.2649 2.6529 0.3014 -0.2993 4.9852 1.0588 -2.6513 6 FE1 1s 0.2261 0.2962 1.9028 0.3292 0.5744 0.2054 -0.5640 1.7092 0.9019 -0.5750 7 FE1 2px 0.0024 0.0001 0.0006 -0.0007 0.0012 0.0028 -0.0014 -0.0007 0.0002 -0.0015 8 FE1 2px 0.0170 0.0006 0.0042 -0.0052 0.0090 0.0200 -0.0102 -0.0050 0.0013 -0.0110 9 FE1 2px 0.0196 -0.0035 0.0023 -0.0157 -0.0008 0.0085 0.0029 0.0113 0.0077 0.0066 10 FE1 2px -0.5051 -0.1251 -0.0248 0.4028 -0.0426 0.1113 -0.0929 -0.0489 -0.0249 -0.0453 11 FE1 2px 0.1325 1.1406 0.0426 0.2620 0.4488 0.4932 -0.3341 -1.0844 -0.3073 -1.0299 12 FE1 2pz -0.0008 -0.0008 0.0000 -0.0005 0.0007 -0.0031 0.0040 -0.0082 0.0039 -0.0008 13 FE1 2pz -0.0057 -0.0054 0.0002 -0.0039 0.0050 -0.0227 0.0287 -0.0596 0.0285 -0.0058 14 FE1 2pz -0.0090 -0.0049 0.0063 0.0070 0.0396 -0.0195 0.0168 0.0157 -0.0052 -0.0144 15 FE1 2pz 0.0834 0.0210 -0.3303 -0.1527 -0.1929 0.2647 -0.5635 -0.3275 -0.6502 0.1631 16 FE1 2pz -0.1975 -0.3155 -1.2759 -0.3119 -1.1729 -0.4408 1.3103 -3.5009 -0.7189 1.4589 17 FE1 3d0 0.0038 0.0002 0.0042 -0.0023 -0.0318 -0.0095 0.0742 -0.0268 -0.0848 0.0163 18 FE1 3d0 0.0030 0.0013 0.0213 -0.0014 -0.0273 -0.0083 0.0862 -0.0057 0.0032 -0.0164 19 FE1 3d0 0.0152 0.0326 -0.3238 0.3026 0.4754 -0.1152 -0.4490 0.9659 -0.0563 0.0977 20 FE1 3d1+ -0.0148 -0.0245 0.0024 0.0218 0.0117 0.0626 -0.0042 0.0070 0.0080 0.0075 21 FE1 3d1+ 0.0150 0.0032 0.0017 0.0093 0.0207 0.0404 -0.0024 -0.0037 -0.0026 0.0040 22 FE1 3d1+ 0.1505 -0.0241 -0.0219 -0.0030 -0.3255 -0.2046 0.1536 0.2646 0.1887 0.2163 23 FE1 3d2+ 0.0140 0.0155 -0.0018 0.0050 0.0214 0.0388 0.0120 -0.0244 -0.0114 -0.0112 24 FE1 3d2+ -0.0166 -0.0236 0.0021 -0.0020 0.0310 0.0302 -0.0036 -0.0241 -0.0205 -0.0129 25 FE1 3d2+ 0.3281 0.5185 -0.0379 0.3029 -0.3535 -0.1203 0.1340 0.1205 0.2215 0.1290 26 FE1 4f0 0.0003 0.0002 0.0003 -0.0001 -0.0007 0.0010 -0.0021 0.0006 -0.0007 0.0006 27 FE1 4f1+ -0.0004 -0.0006 0.0000 -0.0003 -0.0002 -0.0003 -0.0004 -0.0003 0.0001 -0.0011 28 FE1 4f2+ -0.0003 0.0002 -0.0001 -0.0007 -0.0002 -0.0014 0.0001 0.0008 -0.0002 0.0009 29 FE1 4f3+ -0.0001 -0.0001 0.0005 -0.0002 -0.0005 -0.0002 -0.0008 0.0000 0.0012 0.0002 30 FE2 1s 0.0002 -0.0014 0.0082 0.0096 0.0356 -0.0037 -0.0396 -0.0135 -0.0484 0.0939 31 FE2 1s 0.0019 -0.0035 0.0115 0.0213 0.0819 -0.0096 -0.0791 -0.0292 -0.0892 0.1963 32 FE2 1s -0.0060 -0.0016 0.0475 0.0260 0.0841 -0.0056 -0.1392 -0.0372 -0.2002 0.2976 33 FE2 1s -0.0399 -0.0341 -0.2434 0.0613 0.0855 -0.3400 1.5410 0.1573 2.5072 -2.2164 34 FE2 1s -0.3005 -0.4032 -3.3813 -0.2002 -1.6774 -0.5560 -0.2885 -5.0926 -4.2356 3.9203 35 FE2 1s 0.0736 -0.2231 -2.1071 -0.3771 -0.9772 0.0271 0.4483 -1.4930 -0.5037 0.3322 36 FE2 2px 0.0020 -0.0001 0.0000 -0.0027 0.0044 0.0038 -0.0011 -0.0035 -0.0022 -0.0049 37 FE2 2px 0.0149 -0.0005 -0.0003 -0.0196 0.0323 0.0280 -0.0080 -0.0257 -0.0164 -0.0362 38 FE2 2px 0.0067 0.0057 -0.0011 0.0113 0.0172 0.0187 -0.0074 -0.0197 -0.0083 -0.0241 39 FE2 2px -0.3519 -0.3374 0.0128 -0.1438 -0.3730 -0.3263 0.1831 0.4835 0.2018 0.5757 40 FE2 2px 1.0947 -0.4446 0.1156 -1.5073 0.7208 -0.2940 -0.1774 -0.0199 -0.2686 -0.1612 41 FE2 2pz 0.0014 0.0006 -0.0023 -0.0028 -0.0103 0.0039 -0.0005 0.0030 -0.0027 -0.0052 42 FE2 2pz 0.0100 0.0047 -0.0166 -0.0205 -0.0755 0.0289 -0.0039 0.0219 -0.0204 -0.0383 43 FE2 2pz 0.0085 0.0038 -0.0033 0.0007 -0.0128 0.0065 0.0106 0.0435 0.0287 -0.0190 44 FE2 2pz -0.1769 -0.0991 0.1182 0.0925 0.6522 -0.2946 -0.0663 -1.1725 -0.2002 0.7883 45 FE2 2pz 0.1330 -0.1734 -2.9271 -0.6987 -2.0505 0.4483 -0.6801 -2.1408 -1.4254 0.9317 46 FE2 3d0 -0.0021 0.0040 0.0683 0.0059 -0.0104 0.0001 0.0226 0.0264 -0.0247 -0.0006 47 FE2 3d0 0.0026 0.0056 0.0347 -0.0015 -0.0686 -0.0003 0.0494 -0.0097 0.0472 -0.0156 48 FE2 3d0 -0.0624 -0.1265 -0.4921 -0.2764 0.8113 0.1754 -1.0954 -0.9971 -0.8516 0.3657 49 FE2 3d1+ 0.0013 0.0495 -0.0018 0.0057 -0.0064 -0.0128 0.0042 0.0049 0.0059 0.0127 50 FE2 3d1+ -0.0338 0.0029 -0.0041 0.0101 0.0018 0.0042 -0.0011 -0.0013 -0.0039 -0.0116 51 FE2 3d1+ 0.0308 -0.3132 0.0587 -0.2682 -0.0169 -0.0119 -0.0901 -0.0478 -0.0646 -0.1018 52 FE2 3d2+ 0.0440 -0.0305 0.0061 -0.0106 0.0002 -0.0069 -0.0064 -0.0033 0.0003 -0.0032 53 FE2 3d2+ -0.0176 -0.0291 0.0052 -0.0036 0.0017 0.0110 -0.0101 -0.0107 -0.0085 -0.0097 54 FE2 3d2+ 0.3953 0.3205 -0.0721 0.0616 -0.0120 -0.2486 0.1458 0.2199 0.0771 0.2134 55 FE2 4f0 -0.0007 0.0004 0.0021 0.0004 -0.0007 -0.0003 0.0013 -0.0003 0.0015 -0.0007 56 FE2 4f1+ -0.0012 0.0005 0.0002 -0.0016 0.0014 0.0010 0.0002 -0.0003 -0.0001 0.0002 57 FE2 4f2+ 0.0012 -0.0014 0.0006 -0.0013 0.0009 0.0007 0.0003 0.0000 -0.0002 -0.0001 58 FE2 4f3+ -0.0002 0.0002 -0.0015 0.0004 0.0000 -0.0001 -0.0001 0.0000 0.0009 0.0007 59 H1 1s -0.0310 -0.0488 -0.0140 0.0071 0.0122 0.0135 0.0227 -0.0116 0.0805 -0.0114 60 H1 1s 0.3018 0.2821 0.0453 -0.1432 0.1422 -0.0942 0.0883 -0.1609 0.2315 -0.2157 61 H23 1s 0.0085 0.0397 -0.0243 -0.0009 0.0459 -0.0516 0.0045 -0.0489 0.1288 -0.0510 62 H23 1s -0.2220 -0.2661 0.0537 0.1229 -0.1193 0.0415 0.3024 -0.0493 0.5834 -0.2928 63 O1 1s -0.0466 -0.0389 0.0008 0.0276 -0.0157 -0.0123 0.0464 0.0184 0.0439 -0.0040 64 O1 1s 0.0516 0.0369 0.0148 -0.0416 0.0541 0.0553 -0.1212 -0.0707 -0.1413 0.0256 65 O1 2px 0.0784 0.1167 0.0253 -0.0215 -0.0419 -0.0457 0.0146 0.0212 -0.0618 -0.0629 66 O1 2px 0.0317 0.1279 0.0295 -0.0121 -0.0389 -0.0802 -0.0329 0.0539 -0.1826 -0.0581 67 O1 2px -1.5572 -1.5859 -0.1705 0.7675 -0.0762 0.2438 0.2844 0.2025 0.8701 0.8619 68 O1 2pz -0.0162 0.0187 0.0549 0.0501 -0.0925 0.0301 -0.0211 -0.0506 0.0410 -0.0560 69 O1 2pz -0.0154 0.0185 0.0842 0.0438 -0.2200 0.0484 -0.0155 -0.0836 0.0915 -0.0538 70 O1 2pz 0.2267 -0.3231 -0.4113 -0.3397 0.6857 -0.7239 0.5061 1.1915 -0.1495 0.3439 71 O1 3d0 -0.0020 0.0016 0.0001 0.0014 -0.0023 -0.0029 0.0005 0.0033 -0.0013 0.0027 72 O1 3d1+ 0.0003 -0.0010 -0.0014 -0.0003 0.0025 -0.0024 0.0039 0.0063 0.0026 -0.0051 73 O1 3d2+ 0.0016 0.0017 -0.0014 -0.0028 0.0028 -0.0005 0.0002 -0.0035 0.0090 -0.0052 74 O23 1s 0.0176 0.0349 0.0119 -0.0238 0.0426 -0.0142 0.0443 -0.0314 0.0532 -0.0976 75 O23 1s 0.0481 -0.0213 0.0147 0.0574 -0.1244 0.0269 -0.0917 0.0843 -0.1276 0.4029 76 O23 2px -0.0842 0.0390 -0.0179 -0.0912 0.1248 -0.0449 -0.1035 -0.0956 -0.0038 -0.0477 77 O23 2px -0.1149 0.0466 -0.0146 -0.1395 0.1740 -0.0776 -0.1319 -0.1740 0.0563 -0.1282 78 O23 2px -0.1047 -0.1756 -0.1321 1.2928 -1.9721 0.2479 1.0357 1.6543 0.4006 1.1121 79 O23 2py 0.1094 0.0911 -0.0395 0.0480 0.0553 -0.0877 -0.0494 -0.0548 0.0825 0.1227 80 O23 2py 0.0938 0.1103 -0.0361 0.0721 -0.0446 -0.1289 0.0030 -0.0770 0.2810 0.1657 81 O23 2py -1.1829 -1.4711 0.2183 -0.2006 -0.7895 0.9686 -0.0139 0.5968 -1.0973 -0.7100 82 O23 2pz 0.0127 -0.0104 0.1087 -0.1195 -0.1375 0.0105 0.0122 -0.0391 0.0655 -0.0470 83 O23 2pz 0.0127 -0.0002 0.1686 -0.1896 -0.3010 0.0609 0.0113 -0.1057 0.1253 -0.0352 84 O23 2pz -0.1547 0.3796 -0.8718 1.6273 0.8796 -0.3661 0.4952 0.9022 -0.2610 -0.8848 85 O23 3d2- -0.0032 -0.0037 -0.0029 0.0028 0.0000 -0.0024 0.0017 -0.0020 0.0163 -0.0037 86 O23 3d1- 0.0016 -0.0035 0.0036 -0.0021 -0.0058 -0.0008 -0.0084 -0.0059 -0.0026 0.0142 87 O23 3d0 0.0022 -0.0012 0.0015 -0.0011 0.0011 0.0049 -0.0005 0.0011 -0.0041 -0.0009 88 O23 3d1+ -0.0027 0.0045 0.0009 -0.0032 -0.0008 0.0067 0.0001 -0.0036 -0.0022 0.0105 89 O23 3d2+ -0.0033 -0.0022 0.0017 -0.0016 -0.0003 -0.0011 -0.0021 0.0010 -0.0107 0.0021 90 N12 1s 0.0059 -0.0027 0.0041 -0.0009 -0.0143 -0.0020 -0.0010 -0.0661 0.0311 0.0109 91 N12 2px -0.0565 -0.0165 -0.0164 -0.0784 -0.0392 -0.2179 0.0279 0.1594 -0.0256 0.0994 92 N12 2px -0.3005 -0.2124 -0.0975 -0.2033 -0.0196 -0.5991 -0.0364 0.4741 -0.1473 0.3599 93 N12 2py 0.0192 0.0030 -0.0258 0.0891 0.0608 0.1454 0.1101 0.0669 -0.0516 0.0387 94 N12 2py 0.1463 0.1344 -0.1844 0.3724 0.0936 0.3945 0.2728 0.2560 -0.1079 0.2861 95 N12 2pz -0.0334 -0.0208 0.0442 -0.0357 -0.0129 -0.0108 -0.2370 0.1638 0.0880 -0.1014 96 N12 2pz -0.0825 -0.0579 0.1458 -0.1260 -0.0760 0.0060 -0.6259 0.4371 0.2119 -0.4508 97 N3 1s 0.0003 0.0016 0.0017 -0.0052 -0.0113 -0.0082 0.0035 -0.0244 0.0185 0.0152 98 N3 2px 0.0153 0.0152 0.0167 0.0218 -0.0073 0.0875 -0.0417 0.0819 0.0607 0.1070 99 N3 2px 0.0008 0.0237 0.0902 0.0872 -0.1013 0.2305 -0.0235 0.2712 0.2170 0.3434 100 N3 2pz 0.0149 0.0312 0.0056 0.0174 0.0399 0.0731 -0.0603 0.0852 0.0073 -0.0206 101 N3 2pz 0.0744 0.1017 0.0362 0.0303 0.0292 0.2102 -0.1134 0.2215 0.0285 -0.0709 102 N45 1s 0.0016 -0.0110 -0.0011 0.0139 0.0745 -0.0121 -0.0070 -0.0043 0.0163 0.0252 103 N45 2px -0.1901 0.1716 0.0307 0.1984 -0.1096 -0.0608 -0.0301 -0.0226 -0.0303 -0.0954 104 N45 2px -0.7102 0.3836 0.0808 0.5642 -0.2856 -0.1402 -0.1804 -0.0593 -0.1009 -0.3430 105 N45 2py 0.1086 -0.1376 0.0925 0.0190 -0.0912 -0.0073 0.0188 -0.0054 -0.0124 -0.1295 106 N45 2py 0.4408 -0.3260 0.1855 0.0091 -0.1285 -0.0659 0.0189 0.0987 0.0343 -0.3895 107 N45 2pz 0.0685 -0.0764 0.2639 0.1438 0.1725 -0.1107 -0.0385 -0.0236 -0.0741 0.0418 108 N45 2pz 0.1286 -0.2778 0.6808 0.5347 1.3167 -0.4202 -0.5198 -0.4347 -0.6621 0.2110 109 N6 1s -0.0025 0.0063 0.0001 0.0138 0.0225 -0.0155 0.0024 0.0078 0.0200 0.0306 110 N6 2px 0.0097 -0.0371 -0.0419 0.1612 -0.0024 -0.0726 -0.0584 -0.0054 -0.0069 0.0577 111 N6 2px 0.0209 -0.0850 -0.0954 0.5153 -0.1418 -0.3149 -0.0758 0.0463 0.0199 0.3653 112 N6 2pz -0.0954 0.0779 0.1198 -0.0713 0.0922 0.0404 0.0623 0.0311 0.0116 0.0801 113 N6 2pz -0.2919 0.1940 0.3134 -0.2376 0.5117 0.0774 0.0770 0.0118 -0.0628 0.4416 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 0.0489 0.0756 0.0875 0.1147 0.1206 0.1553 0.1589 0.1946 0.2038 0.2178 1 FE1 1s -0.0344 0.0099 0.0664 -0.0001 0.0803 -0.0168 -0.0345 -0.0064 0.0102 -0.0074 2 FE1 1s -0.0679 0.0192 0.1270 0.0089 0.1580 -0.0148 -0.0473 0.0026 0.0138 -0.0124 3 FE1 1s -0.1105 0.0373 0.2392 -0.0423 0.2669 -0.1401 -0.2123 -0.0856 0.0613 -0.0352 4 FE1 1s 0.7444 -0.7925 -1.8583 1.2421 -0.2535 2.0499 2.6068 0.2344 -0.4233 0.1796 5 FE1 1s -1.4918 -4.5641 -5.0219 4.8158 6.8498 -3.2483 -6.0150 3.8407 3.0065 -2.3332 6 FE1 1s -0.1786 -0.5287 -0.5269 0.4966 0.4258 -0.2375 -0.4998 0.3282 0.0534 -0.1051 7 FE1 2px 0.0020 -0.0046 0.0028 0.0029 0.0005 -0.0136 0.0096 -0.0024 -0.0057 -0.0005 8 FE1 2px 0.0148 -0.0331 0.0206 0.0210 0.0036 -0.0990 0.0698 -0.0175 -0.0413 -0.0038 9 FE1 2px 0.0122 -0.0322 0.0294 0.0274 -0.0049 -0.0751 0.0537 -0.0119 -0.0439 -0.0197 10 FE1 2px -0.1879 0.8092 -0.6444 -0.3909 0.2050 0.9908 -0.7659 0.0883 0.6970 0.3170 11 FE1 2px -0.3925 -0.3585 -0.6769 -0.6446 0.4163 -0.7290 0.5920 0.1725 0.0145 -0.4906 12 FE1 2pz -0.0007 0.0004 0.0026 -0.0021 -0.0005 -0.0077 -0.0121 0.0004 -0.0005 -0.0005 13 FE1 2pz -0.0047 0.0029 0.0187 -0.0156 -0.0038 -0.0560 -0.0883 0.0027 -0.0039 -0.0033 14 FE1 2pz -0.0210 -0.0149 -0.0013 0.0099 0.0252 -0.0561 -0.0891 0.0405 -0.0123 -0.0064 15 FE1 2pz 0.3375 0.6502 0.0983 -0.8398 -1.7398 0.4892 1.1673 -0.7416 0.3818 0.2114 16 FE1 2pz 0.6516 1.5329 1.5806 -1.4461 -1.5541 0.7674 1.5421 -1.2441 -0.5643 0.5008 17 FE1 3d0 -0.0079 -0.0188 -0.0205 0.0265 0.0523 0.0335 0.0375 -0.0936 0.0259 -0.0061 18 FE1 3d0 0.0100 -0.0555 -0.0705 0.0502 0.0553 0.0258 0.0239 -0.1253 0.0293 -0.0056 19 FE1 3d0 -0.4824 0.2423 0.9563 -0.0415 0.2501 -0.2097 -0.5510 3.1900 -1.3633 0.1169 20 FE1 3d1+ 0.0187 0.0003 0.0014 -0.0050 0.0041 -0.0484 0.0256 -0.0044 0.0061 -0.0308 21 FE1 3d1+ 0.0204 -0.0092 0.0001 -0.0297 0.0079 0.0213 -0.0260 -0.0022 0.0489 -0.0244 22 FE1 3d1+ -0.2908 0.0684 -0.0140 0.0852 -0.0920 0.1489 0.0454 -0.0314 -0.2785 -0.3325 23 FE1 3d2+ 0.0077 -0.0154 0.0023 0.0019 -0.0011 0.0221 -0.0235 0.0047 0.0499 -0.0034 24 FE1 3d2+ 0.0271 -0.0109 0.0057 0.0210 0.0009 -0.0210 -0.0087 0.0048 0.0470 0.0464 25 FE1 3d2+ -0.5388 0.1570 -0.1298 -0.1603 -0.0343 -0.1193 0.3712 0.1006 -0.7291 -0.1291 26 FE1 4f0 -0.0013 -0.0009 0.0003 0.0010 0.0017 0.0010 -0.0001 0.0017 -0.0006 -0.0001 27 FE1 4f1+ -0.0020 -0.0004 -0.0002 0.0004 -0.0012 -0.0001 0.0004 -0.0005 0.0001 -0.0026 28 FE1 4f2+ 0.0012 0.0005 -0.0001 -0.0003 0.0002 0.0008 -0.0007 0.0005 0.0013 0.0017 29 FE1 4f3+ -0.0002 0.0004 0.0005 0.0006 0.0014 0.0011 0.0019 -0.0010 0.0005 0.0000 30 FE2 1s -0.0291 -0.0226 -0.0242 0.0259 0.0078 0.0095 0.0101 -0.0166 -0.0130 0.0054 31 FE2 1s -0.0631 -0.0464 -0.0519 0.0603 0.0260 0.0296 0.0370 -0.0428 -0.0216 0.0123 32 FE2 1s -0.0838 -0.0768 -0.0741 0.0568 -0.0197 -0.0162 -0.0425 -0.0189 -0.0712 0.0140 33 FE2 1s 0.5655 0.3553 0.4203 0.1540 1.1816 1.2976 1.9901 -1.1472 1.1321 -0.1358 34 FE2 1s 0.3519 4.7900 6.0693 -5.2535 -6.4894 2.0304 4.3523 -3.2106 -3.1993 2.2732 35 FE2 1s 0.4147 0.5074 0.3399 -0.5670 -0.7353 0.1250 0.3421 -0.5286 -0.1080 0.1316 36 FE2 2px 0.0020 0.0101 0.0000 0.0164 -0.0022 -0.0010 -0.0011 -0.0024 -0.0042 -0.0017 37 FE2 2px 0.0149 0.0748 0.0001 0.1215 -0.0166 -0.0076 -0.0085 -0.0177 -0.0311 -0.0123 38 FE2 2px -0.0067 0.0527 0.0005 0.0686 -0.0177 -0.0091 0.0033 -0.0091 -0.0172 -0.0381 39 FE2 2px 0.1623 -1.2552 0.2547 -1.3353 0.2219 0.1406 0.0529 0.1551 0.2885 0.7134 40 FE2 2px 1.0085 -0.1283 0.4100 0.5229 -0.0763 0.7805 -0.5639 -0.0702 -0.1164 -0.1485 41 FE2 2pz 0.0001 0.0006 0.0019 0.0039 0.0106 0.0071 0.0094 0.0032 0.0042 -0.0023 42 FE2 2pz 0.0011 0.0043 0.0144 0.0290 0.0786 0.0523 0.0697 0.0237 0.0310 -0.0167 43 FE2 2pz -0.0085 -0.0377 -0.0327 0.0534 0.0707 0.0233 0.0173 0.0183 0.0002 -0.0084 44 FE2 2pz 0.1564 0.5684 0.3143 -0.8335 -1.3366 0.0552 0.4816 -1.5786 0.3054 0.2614 45 FE2 2pz 0.5465 1.5161 1.5703 -1.6565 -2.1042 0.5529 1.2512 -1.0616 -0.6652 0.5611 46 FE2 3d0 -0.0114 -0.0202 -0.0023 0.0198 0.0439 0.0121 0.0037 -0.0443 -0.0140 0.0032 47 FE2 3d0 0.0198 -0.0269 -0.0193 0.0173 0.0127 0.0319 0.0287 -0.0509 -0.0116 0.0037 48 FE2 3d0 0.1027 1.1047 0.3715 -0.9255 -1.2605 -0.3363 0.2972 0.3274 1.3344 -0.1851 49 FE2 3d1+ -0.0158 -0.0123 -0.0142 -0.0456 0.0163 -0.0011 0.0097 -0.0029 -0.0446 0.0367 50 FE2 3d1+ 0.0039 0.0340 0.0126 0.0452 -0.0096 0.0008 0.0056 -0.0091 -0.0536 0.0115 51 FE2 3d1+ 0.3650 -0.2489 -0.0824 0.1598 0.1041 -0.2429 -0.0819 0.2102 1.4468 0.3017 52 FE2 3d2+ 0.0023 -0.0223 -0.0118 -0.0145 0.0082 -0.0270 0.0081 0.0056 0.0857 -0.0226 53 FE2 3d2+ 0.0236 -0.0083 0.0062 0.0329 -0.0086 -0.0338 0.0093 0.0114 0.0644 0.0339 54 FE2 3d2+ -0.1802 0.3610 0.1922 -0.1001 -0.0469 0.8556 -0.3186 -0.2095 -2.0609 0.4638 55 FE2 4f0 0.0007 -0.0006 -0.0010 0.0010 -0.0003 -0.0003 -0.0011 0.0009 -0.0010 0.0002 56 FE2 4f1+ -0.0003 0.0001 0.0007 0.0015 -0.0010 0.0000 0.0000 -0.0004 0.0001 -0.0038 57 FE2 4f2+ -0.0002 0.0008 0.0009 0.0015 -0.0009 0.0000 0.0005 -0.0003 -0.0012 -0.0027 58 FE2 4f3+ -0.0001 -0.0011 -0.0006 0.0019 0.0020 0.0014 0.0020 -0.0005 0.0009 -0.0004 59 H1 1s -0.0067 -0.0012 -0.0024 -0.0290 -0.0841 -0.0178 -0.0425 0.0289 0.0043 -0.1604 60 H1 1s 0.0999 -0.0150 -0.0883 -0.3162 -0.7817 -0.1241 -0.5790 0.0983 -0.1721 -2.2053 61 H23 1s 0.0751 0.0182 -0.0327 -0.0412 -0.1031 -0.0721 -0.0690 0.0719 -0.0321 0.1711 62 H23 1s 0.5013 0.0601 -0.3556 -0.3122 -0.8481 -0.9422 -0.8664 0.3439 -0.1363 2.2173 63 O1 1s 0.0097 -0.0039 -0.0237 -0.0508 -0.0715 0.0018 -0.0605 -0.0118 0.0169 -0.0257 64 O1 1s -0.0021 0.0849 0.1392 0.5383 0.3730 -0.0619 0.6072 -0.0316 -0.0290 0.2097 65 O1 2px 0.0667 -0.0152 -0.0394 -0.0414 0.0012 -0.0111 -0.0115 -0.0019 0.0475 0.2204 66 O1 2px 0.1151 0.0091 -0.0300 -0.1221 0.0735 -0.0133 -0.0327 0.0907 0.1907 0.7173 67 O1 2px -0.4508 0.2815 0.3855 0.5752 0.5946 0.2069 1.0038 0.1938 0.6125 1.8055 68 O1 2pz -0.0471 0.0125 -0.0288 -0.0744 0.0908 -0.0853 -0.0031 0.0352 -0.0158 -0.0011 69 O1 2pz -0.0858 0.0000 -0.1610 -0.1383 0.2064 -0.1993 -0.0081 0.0922 -0.0434 0.0162 70 O1 2pz 0.7131 -0.7735 3.0051 -0.3245 -1.1361 1.2792 0.2899 -0.2172 -1.7878 0.8280 71 O1 3d0 -0.0004 0.0005 -0.0007 -0.0018 0.0073 0.0128 0.0079 -0.0019 -0.0079 0.0072 72 O1 3d1+ 0.0008 -0.0061 0.0151 -0.0041 0.0025 -0.0030 0.0004 -0.0018 0.0000 -0.0012 73 O1 3d2+ 0.0026 0.0008 -0.0010 -0.0022 -0.0077 0.0002 0.0021 0.0065 -0.0038 -0.0162 74 O23 1s 0.0796 -0.0046 -0.0619 -0.0120 -0.1098 -0.0913 -0.0594 -0.0529 -0.0469 0.0374 75 O23 1s -0.3195 -0.0435 0.1639 -0.0723 0.7393 0.9210 0.5870 0.2042 0.2775 -0.2857 76 O23 2px 0.0768 -0.0079 -0.0170 -0.0062 0.1108 0.0143 0.0404 -0.0021 -0.1952 0.0674 77 O23 2px 0.2106 -0.0544 -0.1196 -0.0799 0.2129 0.0926 0.0446 -0.0598 -0.4817 0.2074 78 O23 2px -1.6271 0.8318 0.3224 0.6773 -1.4625 -0.8370 -0.6026 -0.4785 -1.4702 1.4842 79 O23 2py -0.0392 -0.0237 0.0284 0.0126 0.0753 0.0071 -0.0157 0.0662 0.1734 0.1983 80 O23 2py 0.0333 -0.1453 -0.0851 0.0486 0.1262 -0.0289 -0.0821 0.0271 0.5033 0.6724 81 O23 2py 0.9127 -0.5291 -0.5870 -0.6510 -0.7334 -1.3782 -1.5184 -0.3557 0.9267 1.3241 82 O23 2pz 0.0542 -0.0011 0.1295 0.0840 0.0590 0.0235 -0.1412 0.0775 0.0056 -0.0298 83 O23 2pz 0.1452 -0.1043 0.1557 0.2361 0.0817 0.0675 -0.3050 0.1988 -0.0101 -0.0786 84 O23 2pz -1.5380 2.6471 1.2162 -1.7935 -0.4828 0.0215 1.7487 -0.0807 -1.3531 0.6192 85 O23 3d2- 0.0083 0.0018 -0.0032 -0.0112 -0.0093 0.0041 -0.0023 0.0177 0.0140 0.0143 86 O23 3d1- 0.0048 -0.0148 -0.0090 0.0004 -0.0108 -0.0035 0.0104 0.0035 -0.0002 -0.0031 87 O23 3d0 -0.0002 -0.0013 0.0001 0.0109 0.0109 0.0076 0.0208 -0.0058 0.0139 -0.0090 88 O23 3d1+ 0.0047 -0.0011 -0.0039 0.0080 -0.0079 0.0106 -0.0042 0.0022 -0.0057 0.0018 89 O23 3d2+ 0.0002 -0.0073 -0.0020 -0.0102 0.0106 0.0079 -0.0069 -0.0045 0.0169 -0.0096 90 N12 1s -0.0023 0.0147 0.0568 -0.0187 0.0269 -0.0562 0.0126 -0.0242 -0.0183 0.0054 91 N12 2px 0.1364 0.1799 -0.1199 0.0485 0.0083 -0.0747 0.0497 0.0291 0.0250 -0.0399 92 N12 2px 0.5531 0.8367 -0.4538 0.1502 -0.0532 -0.1575 0.2156 0.4796 0.3450 -0.1429 93 N12 2py 0.0920 -0.0696 -0.0613 -0.0147 -0.0576 0.0671 0.0461 0.0878 -0.0573 0.0369 94 N12 2py 0.1435 -0.0694 -0.1495 -0.2311 -0.4700 0.8739 0.2838 1.0627 -0.4716 0.0571 95 N12 2pz -0.1087 -0.0561 -0.0190 0.0389 -0.1315 0.0494 0.0187 -0.1614 0.0086 0.0855 96 N12 2pz -0.2516 -0.1938 -0.2958 0.0621 -0.7888 0.7841 0.2376 -1.6511 0.5813 0.3444 97 N3 1s -0.0074 0.0205 0.0275 -0.0056 0.0048 0.0401 -0.0427 -0.0089 0.0098 0.0007 98 N3 2px 0.1355 0.0853 0.0436 -0.0363 0.0716 -0.0429 -0.0242 -0.0561 0.0132 -0.0084 99 N3 2px 0.4165 0.3751 0.0173 -0.1885 0.4784 0.0239 -0.5027 -0.6564 0.3153 -0.1591 100 N3 2pz 0.0815 -0.0053 -0.0716 -0.0423 0.0000 -0.0189 0.0540 -0.0949 0.0004 -0.0583 101 N3 2pz 0.2933 -0.0471 -0.2986 -0.1182 -0.1090 -0.2962 0.6289 -0.7037 -0.0192 -0.1257 102 N45 1s 0.0058 -0.0091 -0.0306 0.0621 0.0017 -0.0003 -0.0419 -0.0146 -0.0083 0.0134 103 N45 2px 0.1143 -0.0472 0.1364 0.0330 -0.0533 -0.0186 0.0454 0.0326 0.1082 -0.0541 104 N45 2px 0.4988 -0.3888 0.5956 0.2410 -0.2075 -0.3136 0.3272 0.3747 1.3211 -0.4206 105 N45 2py 0.0359 0.1006 0.0287 -0.1306 0.0147 0.0451 0.0424 0.0386 0.0121 0.0211 106 N45 2py -0.1037 0.4417 0.0790 -0.8990 0.2408 0.4050 0.3137 0.4025 -0.4521 0.0607 107 N45 2pz 0.0335 0.0136 0.0489 -0.0058 -0.0317 0.0431 0.0294 0.0329 -0.0340 -0.0386 108 N45 2pz 0.2187 0.7720 0.6058 -0.2288 -0.7893 0.2240 0.1830 0.1033 -0.0973 -0.0908 109 N6 1s -0.0247 -0.0362 -0.0245 -0.0313 0.0074 -0.0209 0.0030 -0.0042 0.0026 -0.0121 110 N6 2px 0.0145 -0.0747 -0.0321 0.0044 0.0192 -0.0021 -0.0270 -0.0127 -0.0442 0.0242 111 N6 2px 0.0017 -0.5278 -0.1451 -0.3387 0.0737 0.0119 -0.1450 -0.2703 -0.4518 0.0383 112 N6 2pz -0.1092 0.0445 0.0055 -0.0212 -0.0321 -0.0291 0.0395 0.0331 0.0424 0.0620 113 N6 2pz -0.4683 0.2141 0.0923 -0.5846 -0.3341 -0.3029 0.3174 0.1797 0.6856 0.1364 Orbital 51 52 53 54 55 56 57 58 59 60 Energy 0.2616 0.2819 0.3138 0.3433 0.3645 0.3854 0.6467 0.7189 0.7868 0.8009 1 FE1 1s 0.0042 0.0022 0.0191 -0.0158 0.0905 -0.0306 -0.0307 -0.0031 -0.0045 -0.0050 2 FE1 1s 0.0023 -0.0006 0.0390 -0.0282 0.1650 -0.0542 -0.0907 -0.0069 0.0039 0.0023 3 FE1 1s 0.0408 0.0290 0.0651 -0.0713 0.3963 -0.1408 0.0027 -0.0097 -0.0790 -0.0709 4 FE1 1s -0.5543 -0.3808 -0.1271 0.4348 -2.5530 1.7178 -0.3605 0.0639 0.8526 -0.5177 5 FE1 1s 2.7404 3.0988 1.0805 2.0417 -3.0748 -12.7537 -1.7608 -0.3462 -3.0127 3.3304 6 FE1 1s 0.0977 0.1886 -0.2932 0.1982 -0.2806 -0.7810 0.0746 -0.0389 -0.0621 0.0331 7 FE1 2px -0.0012 -0.0020 0.0000 -0.0176 -0.0034 -0.0043 -0.0022 0.0043 0.0145 0.0033 8 FE1 2px -0.0090 -0.0143 0.0002 -0.1289 -0.0250 -0.0318 -0.0161 0.0322 0.1089 0.0247 9 FE1 2px -0.0338 -0.0061 0.0010 -0.1338 -0.0281 -0.0239 0.0081 -0.0182 -0.0682 -0.0182 10 FE1 2px 0.9419 -0.6445 -0.0503 2.1896 0.4789 0.3935 -0.0755 0.3696 0.2735 0.0774 11 FE1 2px -0.0332 0.4938 -0.0561 1.0501 0.2237 0.5656 0.1087 -0.3505 -0.4173 -0.0961 12 FE1 2pz 0.0019 0.0014 -0.0029 0.0034 -0.0166 -0.0067 -0.0128 -0.0006 0.0074 -0.0047 13 FE1 2pz 0.0142 0.0106 -0.0214 0.0251 -0.1218 -0.0493 -0.0953 -0.0043 0.0554 -0.0353 14 FE1 2pz 0.0126 0.0100 -0.0400 0.0385 -0.1715 -0.0026 0.0662 0.0072 -0.0217 0.0843 15 FE1 2pz -0.0459 -0.0753 1.4793 -0.7614 3.2895 -0.1251 -0.4595 -0.0974 -0.4223 -0.1297 16 FE1 2pz -0.5248 -0.7121 0.0723 -0.5818 0.7830 3.0491 0.4843 0.1215 0.5138 -0.7970 17 FE1 3d0 0.0083 0.0200 -0.0612 0.0269 -0.0499 -0.0617 0.1505 0.0160 -0.0436 0.3420 18 FE1 3d0 0.0025 0.0179 -0.0830 0.0021 0.0265 -0.0251 -0.2028 -0.0214 0.0562 -0.5023 19 FE1 3d0 -0.5152 -0.8459 -0.7234 -0.1283 -1.2459 2.8557 1.2262 0.2570 1.0315 0.0964 20 FE1 3d1+ -0.0815 0.0168 0.0041 0.0144 -0.0008 -0.0032 0.0112 -0.0277 -0.1637 -0.0686 21 FE1 3d1+ -0.0831 0.0023 0.0007 0.0549 0.0168 0.0195 -0.0557 0.0997 0.5016 0.1596 22 FE1 3d1+ 1.6893 0.7087 -0.1114 -2.3294 -0.3725 0.0890 0.1328 -0.5232 -0.7885 -0.1900 23 FE1 3d2+ -0.0735 -0.0677 -0.0034 -0.0038 -0.0102 -0.0004 -0.0016 0.0561 0.0240 -0.0089 24 FE1 3d2+ -0.1051 -0.0752 0.0060 -0.0037 -0.0073 -0.0383 0.0261 -0.1171 -0.1804 -0.0041 25 FE1 3d2+ 2.3157 1.8392 -0.0355 0.4974 0.2948 0.5762 -0.0397 -0.2880 0.1652 -0.0529 26 FE1 4f0 -0.0004 -0.0006 -0.0029 -0.0007 0.0019 0.0014 0.0037 0.0005 -0.0003 0.0047 27 FE1 4f1+ 0.0003 0.0002 -0.0003 -0.0032 -0.0006 0.0007 0.0005 0.0006 -0.0019 -0.0012 28 FE1 4f2+ 0.0003 0.0014 0.0001 0.0036 0.0010 0.0006 -0.0003 0.0007 0.0008 0.0000 29 FE1 4f3+ -0.0011 -0.0006 0.0005 -0.0005 0.0031 0.0003 -0.0004 -0.0001 0.0001 -0.0011 30 FE2 1s -0.0056 0.0010 -0.0978 0.0006 -0.0027 0.0201 -0.0122 0.0015 0.0051 0.0015 31 FE2 1s -0.0104 0.0040 -0.2044 -0.0010 -0.0041 0.0558 -0.0768 0.0024 -0.0103 0.0425 32 FE2 1s -0.0257 -0.0051 -0.3477 0.0111 -0.0170 0.0172 0.1813 0.0099 0.1164 -0.1648 33 FE2 1s 0.1576 0.2370 2.7016 0.0999 -0.1332 -0.7087 -1.8151 -0.1893 -0.8953 0.4237 34 FE2 1s -2.4836 -3.0535 -0.9571 -2.1235 2.9469 12.6061 2.1571 0.3944 3.0853 -3.3161 35 FE2 1s -0.1179 -0.1835 0.0720 -0.2075 0.5149 0.7566 0.1315 0.0391 0.0420 -0.0412 36 FE2 2px 0.0089 -0.0114 -0.0003 0.0129 0.0032 0.0015 0.0001 -0.0186 0.0050 0.0007 37 FE2 2px 0.0661 -0.0848 -0.0019 0.0965 0.0240 0.0111 0.0004 -0.1414 0.0378 0.0056 38 FE2 2px 0.0466 -0.0422 0.0004 0.0684 0.0138 0.0064 -0.0020 0.0941 -0.0240 -0.0051 39 FE2 2px -0.7466 0.3040 0.0003 -1.9747 -0.4670 -0.3984 0.0646 -0.4160 -0.2159 -0.0295 40 FE2 2px -0.7230 0.8393 0.0214 -0.7096 -0.1395 0.0424 -0.0374 0.6620 0.0854 0.0605 41 FE2 2pz 0.0004 0.0022 -0.0117 0.0028 -0.0017 -0.0148 0.0240 0.0011 0.0073 -0.0025 42 FE2 2pz 0.0029 0.0162 -0.0873 0.0205 -0.0126 -0.1103 0.1812 0.0080 0.0553 -0.0189 43 FE2 2pz -0.0054 0.0072 -0.1453 0.0137 -0.0310 -0.0109 -0.0915 -0.0048 -0.0159 -0.0272 44 FE2 2pz 0.0957 -0.0575 3.1818 -0.4701 1.4170 0.5117 -0.4726 -0.0819 -0.3850 -0.0878 45 FE2 2pz -0.5939 -0.7354 -0.1146 -0.5688 1.0710 2.9974 0.0207 0.0662 0.2735 -0.1574 46 FE2 3d0 -0.0155 -0.0169 0.0651 -0.0232 0.1000 0.1070 0.1295 0.0239 -0.0763 0.3748 47 FE2 3d0 -0.0139 -0.0044 -0.0705 0.0038 0.0042 -0.0706 -0.2532 -0.0488 0.1718 -0.8402 48 FE2 3d0 0.8362 0.7563 1.9525 0.0806 0.0190 -3.0208 -0.4204 -0.1121 -1.2488 1.8899 49 FE2 3d1+ -0.0174 -0.0466 0.0055 -0.0133 -0.0066 -0.0399 0.0043 -0.1881 0.1088 0.0963 50 FE2 3d1+ 0.0164 -0.0302 0.0033 0.0417 0.0073 -0.0138 -0.0178 0.6363 -0.3027 -0.2199 51 FE2 3d1+ 0.5460 1.5572 -0.1901 -1.8399 -0.2477 0.7314 0.0908 -1.0538 0.1716 0.1791 52 FE2 3d2+ 0.0413 -0.0198 -0.0144 -0.0117 0.0032 0.0710 0.0093 -0.0469 -0.1092 -0.1350 53 FE2 3d2+ 0.0466 0.0011 0.0040 0.0069 -0.0019 -0.0662 -0.0203 0.2462 0.1998 0.2982 54 FE2 3d2+ -1.8020 0.4441 0.2609 -0.0559 -0.1135 -0.8797 -0.0341 -0.0663 0.0095 -0.2713 55 FE2 4f0 -0.0004 0.0000 0.0001 0.0004 -0.0042 0.0025 -0.0010 -0.0002 0.0023 -0.0047 56 FE2 4f1+ -0.0002 -0.0017 0.0001 0.0026 0.0004 0.0009 0.0000 0.0018 -0.0011 -0.0006 57 FE2 4f2+ 0.0022 -0.0029 -0.0002 0.0020 0.0004 -0.0001 0.0000 0.0013 0.0004 0.0003 58 FE2 4f3+ 0.0003 0.0003 -0.0030 0.0002 -0.0001 -0.0009 -0.0002 -0.0002 -0.0001 -0.0001 59 H1 1s -0.0451 0.0250 -0.0354 -0.0112 0.0091 0.0128 -0.0844 0.0703 -0.1186 -0.1259 60 H1 1s -0.6456 0.7859 -1.0146 -0.0128 1.0280 -0.0823 0.3444 -0.0809 0.1296 0.2487 61 H23 1s 0.0517 -0.0305 -0.0633 -0.0084 0.0288 -0.0761 -0.1849 -0.0953 0.1532 -0.1061 62 H23 1s 0.5829 -0.7441 -2.0974 -0.4601 1.9660 -0.7843 0.7100 0.1473 -0.1988 0.1810 63 O1 1s -0.0329 0.0625 0.0118 0.0354 -0.0213 0.0281 0.0187 0.0152 -0.0102 0.0064 64 O1 1s 0.4124 -0.9717 0.0653 -0.3445 -0.0979 -0.1779 0.0277 0.1356 -0.1796 -0.1557 65 O1 2px 0.0418 -0.0607 0.1542 0.0163 -0.1816 0.0526 -0.0767 0.0466 -0.0528 -0.0560 66 O1 2px 0.1107 -0.0912 0.4784 0.1219 -0.4957 0.1003 -0.0125 0.0831 -0.0876 0.0729 67 O1 2px 0.9504 -2.0377 0.9963 -0.3769 -1.1411 -0.2273 -0.2545 0.0381 -0.0419 0.1093 68 O1 2pz -0.0838 0.0272 0.1119 -0.1656 0.0608 -0.0300 -0.0041 0.0535 0.0274 0.0271 69 O1 2pz -0.2284 0.0791 0.2471 -0.5294 0.1254 -0.0079 -0.0569 0.0385 -0.0625 0.0175 70 O1 2pz -2.4832 -1.3574 -0.8556 -0.7235 -0.2117 2.4520 0.7543 0.6576 1.3706 -1.0979 71 O1 3d0 0.0036 0.0073 0.0017 0.0029 0.0052 -0.0044 0.0243 -0.0010 0.0014 0.0484 72 O1 3d1+ 0.0004 0.0020 0.0104 -0.0099 0.0131 0.0026 -0.0083 0.0225 0.0035 0.0065 73 O1 3d2+ 0.0011 -0.0054 0.0034 -0.0045 -0.0093 -0.0001 -0.0234 0.0158 -0.0266 -0.0422 74 O23 1s 0.0364 -0.0651 0.0131 -0.0191 -0.0603 0.0254 0.0375 -0.0084 0.0131 0.0222 75 O23 1s -0.4478 0.9716 0.2095 0.3394 0.0617 0.1833 -0.0012 -0.1372 0.2519 -0.1940 76 O23 2px 0.1003 -0.0359 -0.1575 -0.0566 0.1760 -0.0980 0.0663 -0.0935 0.1740 0.1190 77 O23 2px 0.2117 0.0298 -0.4745 -0.1006 0.5088 -0.2018 0.0272 0.1510 -0.2729 -0.1943 78 O23 2px 1.2071 -0.7721 -0.8915 -0.5146 0.9236 -1.1999 0.2067 -0.2733 0.2603 -0.2588 79 O23 2py -0.0351 -0.0345 -0.2821 -0.0366 0.3036 -0.0770 0.1616 0.1226 -0.1844 -0.0389 80 O23 2py -0.1011 -0.0882 -0.8589 -0.0649 0.8830 -0.2048 0.0286 -0.0042 0.0874 -0.1042 81 O23 2py 0.3581 -1.8235 -1.9552 -0.5942 1.6240 -0.4698 0.4612 0.2009 -0.2010 -0.1215 82 O23 2pz 0.0844 -0.0506 0.2241 0.1090 0.2202 0.0093 -0.0060 -0.0508 -0.0392 0.0011 83 O23 2pz 0.2305 -0.1532 0.5075 0.3597 0.5438 0.1397 -0.1129 -0.0445 -0.1259 0.0375 84 O23 2pz 0.2470 -1.1614 -2.2912 -0.2796 0.3448 7.7267 1.6686 -0.2621 2.2102 -2.2377 85 O23 3d2- -0.0070 0.0118 0.0057 0.0098 -0.0113 0.0057 -0.0424 -0.0089 0.0146 -0.0594 86 O23 3d1- 0.0095 0.0110 -0.0175 -0.0074 -0.0281 -0.0080 0.0082 0.0378 0.0286 -0.0036 87 O23 3d0 -0.0066 -0.0070 -0.0007 -0.0028 0.0077 0.0092 0.0500 0.0090 -0.0207 0.0646 88 O23 3d1+ -0.0136 -0.0077 -0.0072 0.0151 -0.0145 -0.0175 0.0076 -0.0154 0.0072 0.0099 89 O23 3d2+ -0.0123 0.0126 -0.0058 0.0066 0.0091 0.0169 0.0271 0.0299 -0.0571 -0.0060 90 N12 1s -0.0101 0.0220 -0.0055 0.0492 -0.0092 0.0165 -0.0536 0.0209 0.0996 0.0096 91 N12 2px -0.0877 -0.0549 -0.0205 0.0574 -0.0515 0.0729 0.2127 0.0009 -0.1313 0.0235 92 N12 2px -1.2459 -1.0901 0.1074 -0.0808 0.1586 0.2421 -0.1716 0.3103 0.7557 0.0803 93 N12 2py 0.0486 0.0476 -0.0413 0.0427 -0.1084 0.1459 0.4326 -0.1120 -0.5587 -0.0484 94 N12 2py 1.0826 0.2392 0.1108 -0.3248 0.3935 0.9617 -0.1830 0.1099 0.8109 -0.0332 95 N12 2pz -0.0705 0.0295 -0.0279 0.0870 -0.0613 0.0387 0.2195 -0.1036 -0.3542 -0.0714 96 N12 2pz -0.3933 -0.1882 0.0301 0.4094 0.4509 -0.7154 -0.7761 0.1607 0.5800 -0.0534 97 N3 1s 0.0055 -0.0262 -0.0054 -0.0437 -0.0234 -0.0048 -0.0069 -0.0248 -0.0628 -0.0160 98 N3 2px 0.0286 0.0347 0.0217 0.0161 0.0560 -0.0682 -0.1287 -0.0809 -0.1663 -0.0656 99 N3 2px 0.6804 0.1949 -0.1063 0.0586 -0.1103 -0.3870 -0.1152 0.1354 0.2705 0.1619 100 N3 2pz 0.0570 -0.0243 -0.0385 -0.0722 -0.0567 0.0832 0.0984 0.1656 0.3389 0.0785 101 N3 2pz 0.3565 0.5140 0.0042 -0.2870 0.2146 -0.2307 -0.3227 -0.3819 -0.6570 -0.2444 102 N45 1s -0.0135 0.0433 0.0211 -0.0304 -0.0035 0.0205 -0.0766 -0.0889 -0.0179 0.0409 103 N45 2px 0.0368 0.0269 0.0882 -0.0432 -0.0083 -0.1295 0.3154 0.0200 0.1193 -0.0960 104 N45 2px 0.8354 -0.0515 -0.2335 -0.1606 -0.2024 -0.1757 -0.3574 -0.7289 -0.1866 0.5205 105 N45 2py -0.0211 0.0548 0.1723 0.0219 0.0084 -0.2640 0.5373 0.4936 0.0947 -0.2595 106 N45 2py -0.4968 -0.0821 -0.0941 0.2740 -0.3585 -1.3629 -0.6817 -0.5437 -0.4873 0.6847 107 N45 2pz 0.0004 -0.0825 -0.1027 0.0089 -0.0164 0.0219 -0.2959 -0.3218 -0.1138 0.1932 108 N45 2pz -0.0437 0.0380 0.5868 0.3288 -0.0491 -1.0035 0.6746 0.6717 0.0390 -0.0405 109 N6 1s 0.0179 -0.0402 0.0114 0.0276 0.0039 -0.0027 -0.0420 0.0824 -0.0345 0.0180 110 N6 2px -0.0488 0.0177 -0.0897 -0.0261 -0.0144 0.0800 -0.3373 0.4043 -0.2184 0.1200 111 N6 2px -0.3515 -0.4763 0.1405 -0.0533 0.1496 0.3467 0.4160 -0.7355 0.3948 -0.4382 112 N6 2pz 0.0103 0.0880 -0.0514 -0.0343 -0.0100 0.0312 -0.1568 0.2990 -0.0878 0.1032 113 N6 2pz 0.4182 0.2617 0.2135 -0.3467 -0.0895 -0.2198 0.3987 -0.6588 0.1441 0.0197 Orbital 61 62 63 64 65 66 67 68 69 70 Energy 0.8317 0.8918 0.9921 1.0986 1.1526 1.1737 1.2121 1.2154 1.2454 1.2728 1 FE1 1s 0.0001 0.0013 0.0020 0.0020 0.0153 -0.0012 -0.0121 -0.0403 -0.0013 -0.0235 2 FE1 1s -0.0563 -0.0281 0.0115 0.0061 0.0379 -0.0009 -0.0277 -0.1004 0.0000 -0.0557 3 FE1 1s 0.2513 0.1450 -0.0250 0.0003 0.0485 -0.0079 -0.0423 -0.1017 -0.0178 -0.0744 4 FE1 1s -1.4410 -1.1752 0.1566 -0.0362 -0.9979 -0.1899 0.3747 0.8787 0.0361 0.1813 5 FE1 1s 3.2512 3.9364 -0.4755 -0.0184 -0.6551 0.0406 0.1864 1.9577 -0.1890 1.7763 6 FE1 1s -0.1084 -0.0429 -0.0072 0.0211 0.1625 -0.1158 -0.0338 -0.1718 0.0369 0.1632 7 FE1 2px -0.0016 0.0120 -0.0011 -0.0030 0.0017 -0.0009 0.0053 -0.0019 0.0002 0.0044 8 FE1 2px -0.0119 0.0901 -0.0084 -0.0230 0.0129 -0.0066 0.0405 -0.0148 0.0011 0.0334 9 FE1 2px -0.0067 -0.0423 0.0012 0.0107 -0.0029 -0.0082 -0.0251 0.0131 -0.0045 -0.0281 10 FE1 2px 0.1536 -0.1204 0.2091 -0.1362 -0.1092 0.2440 -0.1778 -0.0633 -0.1623 -0.0102 11 FE1 2px 0.0890 -0.4306 -0.1313 0.0274 0.0718 -0.2159 0.2016 0.0923 0.2683 0.0202 12 FE1 2pz -0.0159 -0.0110 0.0021 0.0000 -0.0014 0.0037 0.0022 0.0038 0.0020 0.0011 13 FE1 2pz -0.1191 -0.0825 0.0160 0.0000 -0.0101 0.0280 0.0169 0.0286 0.0151 0.0086 14 FE1 2pz 0.0003 0.0253 -0.0063 -0.0018 -0.0126 -0.0098 0.0105 0.0507 -0.0065 0.0380 15 FE1 2pz 0.7578 0.4398 -0.0668 0.0520 0.7851 -0.0740 -0.4436 -1.4047 -0.0642 -0.7015 16 FE1 2pz 0.1151 -0.2927 0.0432 -0.0309 0.0068 0.1832 -0.0681 -0.2678 0.0568 -0.3632 17 FE1 3d0 -0.1909 -0.0079 0.0028 0.0062 0.0072 -0.0694 -0.1031 -0.3480 -0.0022 -0.1673 18 FE1 3d0 0.3082 0.0222 -0.0054 -0.0173 -0.1166 0.1319 0.2578 0.8662 0.0067 0.4281 19 FE1 3d0 -1.5230 -1.0022 0.1676 -0.0345 0.0586 0.3406 -0.0735 -0.4286 0.1726 -0.3745 20 FE1 3d1+ -0.0607 0.0385 0.3062 0.0476 -0.1196 0.2865 -0.0627 -0.0491 0.1235 -0.0071 21 FE1 3d1+ 0.1021 0.0321 -0.6322 -0.0707 0.2648 -0.6333 0.0978 0.1131 -0.2843 -0.0244 22 FE1 3d1+ -0.1398 -0.3701 0.7807 0.2528 0.0208 -0.0435 0.2296 0.0369 -0.0313 -0.2681 23 FE1 3d2+ -0.0337 0.1237 0.4160 0.2212 0.0993 -0.2357 0.0389 0.0585 -0.1279 -0.0633 24 FE1 3d2+ 0.0783 -0.3171 -0.8746 -0.5043 -0.2186 0.5195 -0.0653 -0.1263 0.3267 0.1944 25 FE1 3d2+ -0.2075 0.2495 1.1658 0.6204 0.1247 -0.3060 0.1089 0.0729 -0.5180 -0.5303 26 FE1 4f0 -0.0034 -0.0015 0.0003 -0.0002 -0.0024 0.0005 0.0022 0.0065 0.0002 0.0025 27 FE1 4f1+ -0.0012 0.0009 0.0006 -0.0013 0.0006 -0.0012 0.0002 0.0000 0.0006 -0.0005 28 FE1 4f2+ -0.0002 0.0014 0.0018 -0.0010 -0.0008 0.0022 0.0015 -0.0012 0.0009 0.0011 29 FE1 4f3+ 0.0001 -0.0005 -0.0002 0.0000 0.0003 -0.0012 -0.0006 -0.0030 -0.0004 -0.0029 30 FE2 1s -0.0148 -0.0142 0.0034 -0.0014 -0.0099 0.0093 0.0182 0.0542 0.0013 0.0218 31 FE2 1s -0.0301 -0.0246 0.0087 -0.0039 -0.0259 0.0274 0.0527 0.1597 -0.0028 0.0480 32 FE2 1s -0.0737 -0.0870 0.0096 -0.0018 -0.0152 0.0125 0.0202 0.0489 0.0336 0.0995 33 FE2 1s 1.0132 0.7451 -0.1303 0.0286 -0.4085 -0.6003 -0.2372 -0.7241 -0.2247 -0.6082 34 FE2 1s -3.0905 -3.7298 0.4806 -0.0068 0.2062 -0.1525 -0.2586 -2.1816 0.3169 -1.6275 35 FE2 1s 0.1159 0.0277 0.0011 -0.0135 0.0477 0.1776 0.0451 0.2314 -0.0794 -0.2031 36 FE2 2px -0.0014 0.0071 0.0058 -0.0047 0.0004 0.0011 0.0071 -0.0014 0.0044 0.0036 37 FE2 2px -0.0107 0.0543 0.0441 -0.0359 0.0027 0.0086 0.0549 -0.0111 0.0341 0.0281 38 FE2 2px 0.0083 -0.0403 -0.0228 0.0550 -0.0075 0.0024 -0.0484 0.0052 -0.0399 -0.0173 39 FE2 2px -0.0951 0.0610 -0.1117 -0.5611 -0.0039 0.0513 -0.0352 -0.0274 -0.1330 -0.0192 40 FE2 2px 0.1695 -0.2303 -0.1484 0.3005 0.0043 -0.0436 -0.1759 0.1196 0.4823 -0.1106 41 FE2 2pz -0.0102 -0.0055 0.0006 -0.0002 -0.0032 -0.0004 0.0005 0.0013 -0.0002 -0.0011 42 FE2 2pz -0.0776 -0.0416 0.0049 -0.0012 -0.0246 -0.0033 0.0041 0.0099 -0.0017 -0.0090 43 FE2 2pz 0.0455 0.0128 -0.0018 -0.0012 -0.0073 0.0106 0.0231 0.0728 0.0086 0.0606 44 FE2 2pz 0.6658 0.3943 -0.0612 0.0364 0.0956 -0.4705 -0.4476 -1.4824 -0.1260 -0.8814 45 FE2 2pz -0.3772 -0.4979 0.0595 -0.0040 0.0689 0.0903 0.0173 -0.0583 -0.1678 -0.7163 46 FE2 3d0 -0.1221 0.0125 0.0042 -0.0089 -0.1409 0.0047 0.0686 0.2164 0.0156 0.1295 47 FE2 3d0 0.2639 -0.0457 -0.0089 0.0244 0.3314 -0.0611 -0.2114 -0.6894 -0.0399 -0.4068 48 FE2 3d0 0.9477 1.3706 -0.1632 0.0095 0.1018 -0.0308 -0.1064 -0.0088 0.0804 0.7503 49 FE2 3d1+ 0.1588 -0.1891 -0.0440 0.3902 -0.0708 0.1236 -0.0217 -0.0396 -0.0957 -0.0389 50 FE2 3d1+ -0.3356 0.3950 0.0708 -0.9696 0.1717 -0.2974 0.0431 0.1082 0.2754 0.0976 51 FE2 3d1+ 0.3316 -0.7063 0.3245 0.2597 -0.0324 0.0481 0.5473 -0.1535 -0.2973 -0.3079 52 FE2 3d2+ -0.2577 0.2835 -0.2258 0.2384 -0.0241 0.0348 -0.0941 0.0071 -0.0553 0.0082 53 FE2 3d2+ 0.6100 -0.7393 0.5300 -0.5818 0.0607 -0.0902 0.2419 -0.0072 0.1924 -0.0288 54 FE2 3d2+ -0.7315 1.4420 -0.5129 0.1394 -0.0354 0.0730 -0.8349 0.1261 -0.0223 0.0806 55 FE2 4f0 -0.0002 -0.0018 0.0004 -0.0006 -0.0022 0.0011 0.0031 0.0081 0.0001 0.0036 56 FE2 4f1+ -0.0002 -0.0007 0.0017 0.0036 -0.0012 0.0022 0.0002 -0.0008 0.0014 -0.0026 57 FE2 4f2+ 0.0008 -0.0019 -0.0015 0.0038 0.0001 -0.0012 -0.0031 0.0011 -0.0004 -0.0007 58 FE2 4f3+ 0.0004 0.0000 0.0001 0.0000 -0.0014 0.0005 0.0017 0.0043 -0.0003 0.0026 59 H1 1s 0.0167 -0.1070 0.0856 -0.3166 -0.7890 -0.0014 -0.3058 -0.1736 -0.7188 -0.2236 60 H1 1s 0.1296 -0.0876 -0.3278 0.9058 1.4803 -0.1602 0.6335 0.3787 1.5487 0.5342 61 H23 1s 0.0801 0.1509 -0.0721 0.2709 -1.1191 -0.8948 0.3372 0.0442 0.6976 0.0476 62 H23 1s -0.1688 0.1584 0.3066 -0.8350 1.9399 1.8977 -0.7081 -0.1974 -1.3804 0.0204 63 O1 1s -0.0066 -0.0148 0.0283 -0.1316 -0.0269 0.0558 -0.0136 -0.0263 -0.0159 -0.0011 64 O1 1s 0.0754 -0.1117 -0.0104 -0.0341 -0.2205 -0.0284 -0.0582 -0.0660 -0.2597 0.0203 65 O1 2px -0.0368 0.0054 0.0546 -0.0122 0.2338 0.0752 0.0240 0.0714 0.2988 0.0461 66 O1 2px -0.0354 -0.0055 0.0847 -0.4123 -0.2240 0.0915 0.0198 -0.1085 -0.1276 -0.0144 67 O1 2px -0.1117 0.0753 0.2324 -0.8510 -0.9050 0.3157 -0.3683 -0.3789 -1.0521 -0.1955 68 O1 2pz 0.0210 -0.0027 0.0856 -0.0657 0.0260 -0.0814 0.0910 0.1181 -0.0204 0.2113 69 O1 2pz 0.1247 0.1208 -0.0245 -0.1908 0.1472 -0.2044 -0.0771 -0.1895 0.0018 -0.4537 70 O1 2pz -1.5969 -0.8465 -0.4636 -0.1156 -0.0332 0.2044 -0.3725 -0.5066 0.2176 0.2199 71 O1 3d0 0.0040 -0.0192 -0.0204 -0.0044 0.0391 0.0010 0.0197 0.0038 0.0769 0.0242 72 O1 3d1+ 0.0191 0.0146 0.0110 -0.0470 0.0398 -0.0763 0.0101 -0.0204 -0.0158 -0.0253 73 O1 3d2+ 0.0047 -0.0137 0.0234 -0.0617 -0.1113 0.0096 -0.0537 -0.0179 -0.0888 -0.0298 74 O23 1s -0.0167 -0.0039 -0.0281 0.1309 0.0168 -0.0815 0.0132 0.0190 0.0079 -0.0223 75 O23 1s 0.1572 0.1680 0.0036 0.0155 -0.3416 -0.2354 0.0576 -0.0046 0.2913 -0.0187 76 O23 2px 0.1098 -0.0450 -0.1394 -0.0937 -0.1740 -0.1943 -0.0284 0.0250 0.0560 -0.0414 77 O23 2px -0.0548 0.0043 0.1985 -0.0452 0.1041 0.2336 -0.0147 -0.0098 0.0756 0.1009 78 O23 2px -0.5770 1.4432 0.6170 -0.2511 0.4900 0.7342 -0.4944 -0.1395 -1.1720 -0.3456 79 O23 2py -0.0962 0.0961 0.1420 0.0225 -0.3550 -0.1987 0.0293 -0.0243 0.2550 -0.0738 80 O23 2py 0.1627 -0.0079 -0.0156 -0.4413 0.2152 0.3421 0.0608 -0.0279 -0.0641 0.1875 81 O23 2py 0.4217 -0.7662 -0.1032 -0.7790 0.9219 0.9587 -0.1326 -0.0634 -0.5832 0.1225 82 O23 2pz -0.0327 0.0076 -0.0798 0.0648 -0.0845 0.1257 0.0027 0.2154 0.0940 0.2299 83 O23 2pz 0.3018 0.1746 -0.0211 0.1955 0.0316 0.1529 -0.1775 -0.5753 -0.1792 -0.5150 84 O23 2pz -2.8084 -3.6615 1.0418 0.1197 0.2070 -0.3028 0.4225 -0.8724 0.2616 -1.0050 85 O23 3d2- 0.0016 0.0466 0.0132 0.0493 -0.1285 -0.1159 0.0474 0.0164 0.0855 0.0099 86 O23 3d1- -0.0351 0.0033 -0.0287 -0.0550 0.0111 -0.0435 0.0305 0.0727 -0.0025 0.0422 87 O23 3d0 -0.0451 0.0229 0.0188 0.0059 0.0541 0.0425 -0.0295 -0.0228 -0.0698 -0.0131 88 O23 3d1+ 0.0096 -0.0280 0.0822 -0.0030 0.0059 -0.0252 0.0288 0.0435 -0.0076 0.0159 89 O23 3d2+ -0.0640 0.0462 0.0671 -0.0250 0.0779 0.0599 -0.0430 0.0030 -0.0275 -0.0083 90 N12 1s -0.0778 -0.0115 0.0112 0.0019 -0.0051 0.0109 -0.0006 0.0011 -0.0054 -0.0028 91 N12 2px 0.2963 0.1046 -0.1806 -0.0636 0.1213 -0.2487 -0.2867 0.0513 -0.0584 -0.1001 92 N12 2px -0.4106 -0.1549 -0.2110 -0.1013 0.0585 0.1127 0.1211 -0.1834 0.1398 0.0791 93 N12 2py 0.5019 0.1125 0.0691 0.0890 0.0718 -0.0900 0.2024 -0.2454 0.0861 0.0976 94 N12 2py -0.8536 -0.3938 0.4257 0.1338 0.1552 0.0147 -0.1394 -0.1197 -0.2878 -0.4071 95 N12 2pz 0.2832 0.0487 -0.1162 -0.0161 -0.0702 -0.0849 -0.0002 0.3403 -0.1153 -0.0241 96 N12 2pz -0.4788 -0.0889 -0.0356 -0.0103 -0.0117 -0.1200 -0.0245 -0.1563 -0.0376 0.1697 97 N3 1s -0.0362 -0.0673 -0.0024 -0.0004 0.0070 -0.0194 0.0089 0.0093 0.0040 0.0044 98 N3 2px -0.1674 -0.2542 0.0981 0.0161 -0.1266 0.2082 0.1057 0.0269 0.2260 0.0966 99 N3 2px 0.3439 0.4328 0.0973 0.0820 0.0455 -0.2956 -0.0030 0.1582 -0.3545 -0.0515 100 N3 2pz 0.2555 0.4077 0.0637 -0.0410 -0.1964 0.4034 -0.0342 -0.0783 0.1603 0.0450 101 N3 2pz -0.4000 -0.7299 0.0974 0.0903 0.1391 -0.4504 0.1690 0.1331 -0.0553 -0.0253 102 N45 1s 0.0179 0.0527 0.0074 -0.0168 0.0065 0.0007 0.0017 -0.0060 -0.0182 -0.0050 103 N45 2px -0.0264 -0.1744 0.0099 0.0480 -0.0054 -0.0366 -0.6935 0.4873 0.5226 -0.6908 104 N45 2px 0.3523 0.0405 0.0693 0.0703 0.0242 0.1079 0.8288 -0.2935 -0.5622 0.7491 105 N45 2py -0.1482 -0.1688 -0.1706 0.2251 -0.0896 0.2259 0.7020 0.0923 -0.3016 -0.2815 106 N45 2py 0.1421 1.0174 -0.1568 -0.1284 0.0815 0.0205 -0.7153 0.2018 0.0907 0.5041 107 N45 2pz 0.0440 0.2621 -0.0035 -0.2198 0.0394 0.2115 0.4897 0.4445 -0.1490 -0.8609 108 N45 2pz -0.1318 -0.0431 -0.0759 0.1056 0.0503 -0.1830 -0.4981 -0.4016 0.4208 1.1232 109 N6 1s 0.0242 -0.0112 -0.0124 0.0172 0.0017 0.0006 -0.0079 0.0035 0.0097 -0.0083 110 N6 2px 0.1259 -0.0327 -0.1722 0.2318 -0.0111 0.0202 0.1310 -0.1972 0.2107 -0.2157 111 N6 2px -0.3766 0.0338 0.0115 -0.0828 -0.0636 0.0169 -0.1697 -0.0562 -0.3263 0.1259 112 N6 2pz 0.1033 -0.0588 -0.0135 0.2120 0.0026 0.0710 -0.3322 0.3269 -0.2590 0.1673 113 N6 2pz -0.0967 0.0007 0.0909 -0.0990 0.0179 -0.0278 0.3357 -0.3547 0.0943 -0.0056 Orbital 71 72 73 74 75 76 77 78 79 80 Energy 1.2777 1.2942 1.3203 1.3253 1.3766 1.4156 1.4455 1.4566 1.6331 2.1123 1 FE1 1s -0.0282 0.0039 -0.0040 -0.0045 -0.0068 0.0002 -0.0012 -0.0005 0.0238 0.0340 2 FE1 1s -0.0720 0.0066 0.0031 0.0039 -0.0259 0.0041 -0.0323 -0.0079 0.0220 0.1428 3 FE1 1s -0.0655 0.0248 -0.0724 -0.0843 0.0234 -0.0177 0.1525 0.0329 0.2653 -0.1549 4 FE1 1s 0.0794 -0.0899 0.4270 0.4673 -0.0683 0.0510 -0.8620 -0.1732 -1.6101 0.5853 5 FE1 1s 2.0131 -0.3625 0.1849 0.4105 0.5793 -0.2518 4.7308 0.9948 0.0664 3.1347 6 FE1 1s 0.2233 -0.0419 0.1913 0.1961 0.0613 -0.0101 0.1909 0.0380 0.1103 0.3691 7 FE1 2px -0.0008 -0.0004 0.0062 -0.0037 0.0074 -0.0371 -0.0045 -0.0013 0.0004 0.0004 8 FE1 2px -0.0061 -0.0027 0.0477 -0.0284 0.0564 -0.2850 -0.0350 -0.0091 0.0033 0.0034 9 FE1 2px 0.0043 -0.0148 -0.0602 0.0357 -0.0301 0.2450 0.0402 -0.0430 -0.0031 -0.0042 10 FE1 2px 0.1072 0.0753 0.2562 -0.1315 -0.1077 -0.4299 -0.2819 1.1556 0.0173 0.0112 11 FE1 2px -0.1550 0.3974 -0.1868 0.1099 -0.2672 -0.1105 0.0100 -0.1899 -0.0098 -0.0024 12 FE1 2pz -0.0010 -0.0004 -0.0019 -0.0020 -0.0041 -0.0017 0.0167 0.0025 0.0165 0.0111 13 FE1 2pz -0.0075 -0.0032 -0.0143 -0.0152 -0.0314 -0.0128 0.1291 0.0194 0.1286 0.0881 14 FE1 2pz 0.0532 -0.0079 0.0292 0.0330 0.0284 0.0087 -0.0834 -0.0118 -0.1989 -0.0752 15 FE1 2pz -0.6956 0.1636 -0.2651 -0.3382 -0.0065 -0.0433 0.2924 0.0615 1.0476 -0.9261 16 FE1 2pz -0.4321 0.1217 -0.5111 -0.5552 -0.1677 0.0557 -0.9200 -0.1887 -0.1555 -1.0729 17 FE1 3d0 -0.1866 0.0376 -0.0718 -0.0800 -0.0303 0.0194 -0.2102 -0.0418 0.0917 -0.0275 18 FE1 3d0 0.4728 -0.0981 0.1757 0.2006 0.0701 -0.0458 0.5388 0.1064 -0.1892 0.1624 19 FE1 3d0 -0.5148 0.1307 -0.6194 -0.6680 -0.2816 0.0267 -0.8604 -0.1891 -0.9010 0.2393 20 FE1 3d1+ 0.0292 0.2038 0.1482 -0.0682 0.2156 -0.0662 -0.0231 -0.0073 0.0038 0.0000 21 FE1 3d1+ -0.0399 -0.4987 -0.4146 0.2419 -0.4095 0.4588 0.1194 -0.1227 -0.0104 -0.0009 22 FE1 3d1+ 0.3230 0.6733 -0.1281 -0.0977 0.3596 -0.1008 0.0547 -0.7041 -0.0070 -0.0128 23 FE1 3d2+ 0.0727 -0.0383 -0.0169 -0.0635 -0.1345 0.0191 0.0176 -0.0532 -0.0033 -0.0001 24 FE1 3d2+ -0.2134 0.1242 0.0573 0.1247 0.2671 -0.2503 -0.0872 0.2323 0.0089 0.0007 25 FE1 3d2+ 0.6801 0.6408 -0.3730 0.1555 -0.1385 0.3443 -0.0299 0.2469 -0.0029 -0.0027 26 FE1 4f0 0.0027 -0.0002 0.0008 0.0005 0.0001 -0.0016 0.0136 0.0024 0.0077 0.0081 27 FE1 4f1+ -0.0005 0.0005 -0.0029 0.0040 -0.0025 0.0128 0.0014 0.0013 0.0000 -0.0002 28 FE1 4f2+ -0.0008 -0.0007 -0.0029 0.0031 0.0014 -0.0111 -0.0034 0.0098 0.0004 0.0001 29 FE1 4f3+ -0.0031 0.0001 0.0002 -0.0005 0.0010 -0.0011 0.0088 0.0018 0.0064 0.0040 30 FE2 1s 0.0237 -0.0062 0.0140 0.0153 -0.0020 0.0007 -0.0024 -0.0019 0.0359 0.1616 31 FE2 1s 0.0531 -0.0161 0.0455 0.0480 -0.0021 -0.0016 0.0141 -0.0008 0.0727 0.6294 32 FE2 1s 0.1031 -0.0165 -0.0064 0.0005 -0.0227 0.0202 -0.1181 -0.0282 0.2211 -0.4725 33 FE2 1s -0.6140 0.1016 0.2242 0.1967 0.2539 -0.1028 0.6177 0.1733 -1.6363 -0.1013 34 FE2 1s -1.8296 0.3786 -0.5215 -0.7527 -0.6479 0.2626 -4.6745 -0.9965 0.0962 -3.6378 35 FE2 1s -0.2577 0.0387 -0.1107 -0.1170 -0.0359 0.0099 -0.1942 -0.0357 0.0545 -0.2623 36 FE2 2px -0.0041 -0.0051 0.0062 -0.0065 0.0043 -0.0467 -0.0054 -0.0037 0.0011 -0.0019 37 FE2 2px -0.0314 -0.0400 0.0478 -0.0503 0.0334 -0.3647 -0.0424 -0.0298 0.0086 -0.0153 38 FE2 2px 0.0255 0.0479 -0.0593 0.0639 -0.0340 0.3559 0.0320 0.0829 -0.0085 0.0189 39 FE2 2px 0.0889 -0.1606 0.1678 -0.1867 0.1090 -0.5300 0.1745 -1.2238 -0.0083 -0.0163 40 FE2 2px -0.0955 -0.1105 -0.0632 0.1015 0.1306 -0.1799 -0.0610 0.1215 0.0104 -0.0098 41 FE2 2pz -0.0014 0.0002 -0.0002 -0.0004 0.0013 -0.0024 0.0191 0.0041 -0.0273 -0.1235 42 FE2 2pz -0.0112 0.0017 -0.0012 -0.0031 0.0099 -0.0184 0.1495 0.0322 -0.2154 -0.9919 43 FE2 2pz 0.0652 -0.0125 0.0156 0.0205 -0.0093 0.0166 -0.1150 -0.0271 0.3025 1.2487 44 FE2 2pz -0.8539 0.1877 -0.1162 -0.1992 0.1223 -0.0696 0.2130 0.0770 -1.1662 -1.6220 45 FE2 2pz -0.8382 0.1201 -0.0003 -0.0476 -0.0817 0.0424 -0.9571 -0.1884 0.0731 -0.9449 46 FE2 3d0 0.1385 -0.0255 0.0256 0.0310 0.0079 -0.0131 0.1672 0.0303 0.0545 0.0080 47 FE2 3d0 -0.4363 0.0829 -0.0837 -0.1033 -0.0252 0.0375 -0.5101 -0.0922 -0.1166 -0.0614 48 FE2 3d0 0.9257 -0.1278 -0.0431 0.0189 0.1311 -0.0049 0.8784 0.1752 -1.0160 -0.1885 49 FE2 3d1+ 0.0678 0.0212 -0.0376 0.0455 0.0128 0.0365 0.0042 0.0001 -0.0007 0.0005 50 FE2 3d1+ -0.1817 -0.1280 0.1753 -0.2008 -0.0115 -0.3795 -0.0096 -0.1897 0.0034 -0.0021 51 FE2 3d1+ 0.3390 0.3662 0.0356 -0.2252 0.1999 -0.0320 0.0497 -0.7038 -0.0120 -0.0174 52 FE2 3d2+ 0.0227 -0.0411 0.0349 -0.0133 -0.0586 0.0147 0.0062 0.0367 -0.0011 0.0026 53 FE2 3d2+ -0.0721 0.0783 -0.0732 0.0002 0.2011 -0.2299 -0.0213 -0.2328 0.0041 -0.0087 54 FE2 3d2+ -0.0378 -0.6088 -0.2105 0.4720 -0.3149 0.4145 0.2280 -0.2097 0.0035 0.0121 55 FE2 4f0 0.0039 -0.0005 0.0008 0.0009 0.0013 -0.0017 0.0159 0.0031 -0.0105 -0.0016 56 FE2 4f1+ 0.0017 0.0024 -0.0028 0.0034 0.0021 0.0146 0.0012 0.0010 -0.0001 -0.0001 57 FE2 4f2+ 0.0013 0.0013 0.0038 -0.0036 -0.0035 0.0130 -0.0009 0.0133 0.0000 0.0006 58 FE2 4f3+ 0.0022 -0.0004 0.0017 0.0021 -0.0007 0.0015 -0.0107 -0.0022 0.0085 0.0112 59 H1 1s 0.2791 -0.1981 -0.0294 0.1168 -0.1583 0.2566 0.0348 0.0261 0.2916 -0.0477 60 H1 1s -0.6233 0.4845 -0.3818 -0.1118 0.3363 0.6816 0.1135 0.0193 1.0435 -0.1321 61 H23 1s -0.4758 0.2356 0.1153 -0.0454 0.1857 -0.2604 -0.0808 -0.0374 0.5889 -0.0956 62 H23 1s 1.2101 -0.5601 -0.1197 -0.3742 -0.5931 -0.6314 0.1786 -0.0128 2.0884 -0.2430 63 O1 1s 0.0052 0.0108 0.1121 -0.0631 0.0419 -0.0640 -0.0441 0.0086 -0.2858 0.2727 64 O1 1s 0.0692 -0.1080 0.0041 -0.0582 -0.0281 -0.1811 -0.0651 0.0092 -0.1941 0.4949 65 O1 2px -0.0510 0.1830 -0.1044 0.0495 0.1024 0.7168 0.0983 0.0493 0.5232 -0.0736 66 O1 2px -0.0335 -0.1288 0.4454 -0.2241 0.0361 -1.5775 -0.2412 -0.1057 -1.6135 0.1240 67 O1 2px 0.4814 -0.3406 0.2618 -0.1209 -0.0976 -0.1163 -0.0374 0.0306 -0.7912 0.0477 68 O1 2pz 0.1223 0.0724 0.0542 0.0931 -0.2224 0.0321 -0.6574 0.6741 0.0133 -0.0411 69 O1 2pz -0.3216 -0.2667 -0.2169 -0.2242 0.2734 -0.0504 1.1635 -1.3576 -0.0303 0.0151 70 O1 2pz -0.6746 -0.1058 0.1540 0.1714 -0.4773 0.0421 -1.5439 0.1763 0.0727 -0.3313 71 O1 3d0 -0.0348 0.0278 -0.0132 -0.0029 0.0319 -0.0572 -0.0170 -0.0035 -0.0067 0.2451 72 O1 3d1+ -0.0264 -0.0268 -0.0286 -0.0097 -0.0232 0.0123 0.0687 -0.1135 0.0054 0.1482 73 O1 3d2+ 0.0417 -0.0107 -0.0117 0.0282 -0.0051 0.0750 0.0097 0.0072 0.0566 0.1174 74 O23 1s -0.0231 -0.0071 -0.0776 0.1023 -0.0081 0.0599 -0.0437 -0.0174 -0.5635 0.5412 75 O23 1s -0.0605 0.1233 -0.0402 0.0252 0.0536 0.1799 -0.0644 -0.0303 -0.3701 0.9732 76 O23 2px -0.0561 0.0914 0.8266 -0.7036 -0.0649 0.6307 0.0234 0.0138 -0.5343 0.0714 77 O23 2px 0.0430 -0.0226 -1.2226 0.9889 0.1704 -1.0669 -0.0384 -0.0302 1.6398 -0.1208 78 O23 2px 0.9068 -0.3518 0.4076 -0.1498 -0.4715 0.8442 0.2474 0.0816 0.7801 -0.0188 79 O23 2py -0.1685 0.1775 -0.4662 0.5971 0.2558 0.4523 -0.0137 0.0521 -0.9068 0.1232 80 O23 2py 0.1761 -0.1544 0.9209 -1.1422 -0.2865 -1.1671 -0.0197 -0.1233 2.8085 -0.2094 81 O23 2py 0.2082 -0.2392 0.0653 -0.0489 0.0799 -0.5913 -0.0057 0.0015 1.3733 -0.0682 82 O23 2pz 0.3153 -0.1857 0.1145 0.1580 0.0982 0.1756 -0.8619 -0.9925 0.0168 -0.0845 83 O23 2pz -0.6754 0.5083 -0.1983 -0.3335 -0.0657 -0.3042 1.4228 1.9103 -0.0321 0.0482 84 O23 2pz -0.2940 0.2710 -0.1261 -0.2953 -0.1721 0.2419 -3.0610 -1.1780 0.1303 -0.6809 85 O23 3d2- -0.0528 0.0249 0.0685 -0.0606 0.0051 -0.0691 -0.0134 -0.0130 0.0967 0.1930 86 O23 3d1- 0.0284 -0.0475 -0.0121 0.0204 -0.0328 0.0251 -0.0424 -0.1405 -0.0193 -0.2510 87 O23 3d0 0.0458 -0.0273 -0.0079 -0.0181 -0.0368 0.0595 -0.0017 -0.0007 -0.0175 0.4781 88 O23 3d1+ 0.0270 -0.0071 -0.0041 0.0004 -0.0325 0.0196 -0.0298 -0.0379 -0.0114 -0.1339 89 O23 3d2+ 0.0331 0.0139 0.0700 -0.0699 -0.0065 0.0319 0.0037 -0.0048 -0.0557 -0.1174 90 N12 1s 0.0085 -0.0103 0.0058 0.0190 0.0123 0.0109 -0.0002 0.0073 -0.0103 0.0006 91 N12 2px 0.2197 0.9623 0.2094 0.3556 -0.5057 -0.1441 0.0778 -0.2313 0.0570 -0.0092 92 N12 2px -0.4497 -1.1238 -0.1083 -0.4144 0.4984 0.2090 -0.1255 0.0234 -0.1601 -0.0171 93 N12 2py -0.2054 -0.6401 0.3789 0.3012 -0.0760 0.0734 0.0413 0.0599 0.1098 -0.0142 94 N12 2py 0.1839 0.6271 -0.5459 -0.2182 -0.0263 0.0340 -0.2485 0.0994 -0.2920 -0.0371 95 N12 2pz 0.0431 0.1128 -0.7556 -0.8237 0.1122 0.0023 -0.1756 -0.0010 -0.0367 -0.0065 96 N12 2pz 0.0957 -0.3572 1.0500 1.0163 -0.1462 0.0803 -0.0286 0.1662 0.2906 -0.0936 97 N3 1s -0.0038 0.0085 0.0127 -0.0020 -0.0030 -0.0124 -0.0007 -0.0062 -0.0041 0.0001 98 N3 2px -0.2043 -0.0658 -0.1252 -0.0921 -0.7294 0.0080 0.0702 -0.1106 -0.0900 0.0111 99 N3 2px 0.3556 -0.1035 0.0057 0.1634 0.5519 0.1336 0.0538 0.1935 0.1863 0.0180 100 N3 2pz -0.0798 -0.0308 -0.1197 -0.0451 -0.2426 0.0368 -0.0039 -0.0282 -0.0114 -0.0008 101 N3 2pz 0.1489 0.2037 0.2262 0.2687 0.3396 -0.0757 -0.0659 -0.1917 0.1410 -0.0556 102 N45 1s -0.0090 0.0031 -0.0077 0.0111 -0.0003 0.0126 0.0034 -0.0034 -0.0129 0.0022 103 N45 2px 0.1320 -0.3681 0.0571 0.0599 -0.0678 -0.1060 -0.0553 0.1394 0.0712 0.0646 104 N45 2px 0.0427 0.5887 0.0556 -0.1626 0.1330 0.1367 0.0914 0.0733 -0.1910 0.0841 105 N45 2py -0.1442 0.1986 0.1137 -0.0070 0.0092 0.0110 -0.0325 -0.0448 0.1134 0.1120 106 N45 2py 0.3562 -0.4314 -0.2016 0.2743 -0.0573 0.1281 0.3146 -0.0860 -0.3093 0.1513 107 N45 2pz -0.2649 0.0388 0.1038 0.1571 -0.0243 0.0256 -0.1558 -0.0002 0.0103 -0.0840 108 N45 2pz 0.5555 -0.1593 -0.1815 -0.0633 -0.0179 -0.0095 -0.0150 0.1536 -0.2408 0.0522 109 N6 1s -0.0077 -0.0022 0.0090 -0.0077 0.0029 -0.0120 -0.0032 0.0041 -0.0055 0.0006 110 N6 2px 0.3932 -0.0431 0.0101 -0.0862 -0.0340 -0.0355 -0.0060 0.0381 -0.0678 -0.0672 111 N6 2px -0.4429 0.0328 -0.0952 0.1431 -0.0286 0.1575 -0.0508 -0.1085 0.1762 -0.0762 112 N6 2pz -0.5775 0.0253 0.0993 0.0481 0.0598 -0.0180 -0.0619 -0.0257 0.0080 -0.0415 113 N6 2pz 0.8077 0.0165 -0.0508 -0.1477 -0.0617 0.0661 0.0178 -0.1934 -0.1328 0.0216 Orbital 81 82 83 Energy 2.2023 2.2426 2.2554 1 FE1 1s 0.0012 -0.0062 -0.1334 2 FE1 1s 0.0048 -0.0222 -0.4845 3 FE1 1s -0.0039 0.0108 0.2472 4 FE1 1s -0.0093 0.0594 0.9217 5 FE1 1s 0.1039 0.1786 4.0542 6 FE1 1s 0.0062 0.0183 0.3712 7 FE1 2px -0.0421 0.0126 0.0000 8 FE1 2px -0.3340 0.0997 -0.0003 9 FE1 2px 0.4161 -0.1146 -0.0002 10 FE1 2px -1.0185 -0.0030 0.0005 11 FE1 2px -0.2966 -0.0001 -0.0003 12 FE1 2pz 0.0012 -0.0054 -0.1030 13 FE1 2pz 0.0093 -0.0431 -0.8185 14 FE1 2pz -0.0103 0.0536 1.0297 15 FE1 2pz 0.0013 -0.1048 -1.9993 16 FE1 2pz -0.0226 -0.0561 -1.1796 17 FE1 3d0 -0.0012 0.0004 -0.0057 18 FE1 3d0 0.0051 0.0032 0.0979 19 FE1 3d0 -0.0176 0.0271 0.3937 20 FE1 3d1+ -0.0519 0.0455 -0.0028 21 FE1 3d1+ 0.2516 -0.0823 0.0073 22 FE1 3d1+ 0.3274 0.1735 -0.0133 23 FE1 3d2+ 0.0244 0.0096 -0.0020 24 FE1 3d2+ -0.1194 -0.0514 0.0067 25 FE1 3d2+ -0.1749 -0.1138 0.0067 26 FE1 4f0 0.0002 0.0000 -0.0040 27 FE1 4f1+ 0.0120 0.0036 -0.0005 28 FE1 4f2+ -0.0119 -0.0088 0.0004 29 FE1 4f3+ 0.0001 -0.0007 -0.0142 30 FE2 1s 0.0014 0.0051 0.0663 31 FE2 1s 0.0058 0.0195 0.2549 32 FE2 1s -0.0063 -0.0132 -0.1692 33 FE2 1s 0.0153 -0.0203 -0.3961 34 FE2 1s -0.1066 -0.1882 -4.0503 35 FE2 1s -0.0059 -0.0204 -0.4292 36 FE2 2px 0.1225 -0.0057 0.0017 37 FE2 2px 0.9877 -0.0463 0.0137 38 FE2 2px -1.2480 0.0656 -0.0177 39 FE2 2px 1.3045 -0.2288 0.0229 40 FE2 2px 0.3913 -0.0774 0.0057 41 FE2 2pz -0.0017 -0.0023 -0.0395 42 FE2 2pz -0.0133 -0.0188 -0.3193 43 FE2 2pz 0.0165 0.0260 0.4402 44 FE2 2pz -0.0056 -0.0911 -1.5465 45 FE2 2pz -0.0242 -0.0624 -1.3120 46 FE2 3d0 0.0009 0.0016 0.0329 47 FE2 3d0 -0.0040 -0.0085 -0.1850 48 FE2 3d0 0.0436 -0.0389 -0.3219 49 FE2 3d1+ -0.0188 -0.0313 0.0022 50 FE2 3d1+ 0.0511 0.0385 -0.0040 51 FE2 3d1+ 0.3465 -0.2039 0.0048 52 FE2 3d2+ -0.0542 0.0198 -0.0012 53 FE2 3d2+ 0.1329 -0.0835 0.0035 54 FE2 3d2+ 0.5151 -0.2065 0.0290 55 FE2 4f0 -0.0001 0.0002 0.0081 56 FE2 4f1+ -0.0016 0.0059 -0.0004 57 FE2 4f2+ -0.0116 0.0135 -0.0007 58 FE2 4f3+ -0.0002 0.0002 0.0016 59 H1 1s 0.1073 -0.0099 0.0196 60 H1 1s 0.1988 -0.2825 -0.0132 61 H23 1s -0.1163 0.0200 0.0293 62 H23 1s -0.2093 0.2736 -0.0941 63 O1 1s -0.0759 0.7810 -0.1846 64 O1 1s -0.2829 1.1965 -0.3200 65 O1 2px 0.1565 0.0314 0.0060 66 O1 2px -0.3860 0.0056 0.0337 67 O1 2px -0.2014 0.2524 0.0872 68 O1 2pz -0.0206 -0.0034 -0.0149 69 O1 2pz 0.3110 -0.0297 -0.0660 70 O1 2pz 0.6523 -0.0929 -0.3123 71 O1 3d0 -0.2073 -0.3855 -0.2510 72 O1 3d1+ -0.2525 0.0491 0.2784 73 O1 3d2+ -0.0825 -0.2885 -0.1312 74 O23 1s 0.0908 -0.7920 -0.2134 75 O23 1s 0.3088 -1.2142 -0.3886 76 O23 2px 0.0707 -0.0005 -0.0037 77 O23 2px -0.1696 0.0833 -0.0493 78 O23 2px -0.0956 -0.0305 -0.1055 79 O23 2py 0.1506 0.0308 -0.0051 80 O23 2py -0.3773 -0.0283 -0.0835 81 O23 2py -0.1898 0.2854 -0.2130 82 O23 2pz 0.0188 0.0011 -0.0323 83 O23 2pz -0.3082 0.0193 -0.1327 84 O23 2pz -0.7451 0.0756 -0.6731 85 O23 3d2- 0.1353 -0.2329 -0.2296 86 O23 3d1- 0.0658 -0.0483 -0.4808 87 O23 3d0 0.2245 0.3361 -0.5379 88 O23 3d1+ -0.6138 0.0898 -0.2816 89 O23 3d2+ 0.0539 -0.9216 0.2028 90 N12 1s 0.0013 0.0005 -0.0023 91 N12 2px 0.0350 0.0111 -0.0584 92 N12 2px -0.0130 -0.0014 -0.0537 93 N12 2py -0.0182 -0.0015 -0.1012 94 N12 2py 0.0035 -0.0296 -0.0838 95 N12 2pz 0.0023 0.0159 -0.0591 96 N12 2pz -0.0545 -0.0683 0.0083 97 N3 1s -0.0011 -0.0004 -0.0015 98 N3 2px 0.0003 0.0132 0.0650 99 N3 2px 0.0059 -0.0231 0.0473 100 N3 2pz -0.0007 -0.0206 -0.0283 101 N3 2pz 0.0505 0.0685 -0.0034 102 N45 1s -0.0002 0.0014 0.0030 103 N45 2px 0.0101 0.0176 0.0332 104 N45 2px -0.2373 0.0389 0.0552 105 N45 2py 0.0437 0.0047 0.0585 106 N45 2py 0.1633 -0.0503 0.1220 107 N45 2pz -0.0421 -0.0164 -0.0431 108 N45 2pz -0.0035 0.0537 -0.0490 109 N6 1s 0.0009 -0.0013 0.0013 110 N6 2px 0.0432 0.0055 -0.0344 111 N6 2px -0.0022 -0.0258 -0.0586 112 N6 2pz 0.0371 0.0143 -0.0208 113 N6 2pz 0.0281 -0.0695 -0.0237 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Energy -3.2606 -2.9781 -1.5358 -0.9138 -0.8372 -0.7866 -0.7712 -0.7368 -0.7158 -1.1264 1 FE1 2py -0.0001 0.1108 -0.0045 0.0055 -0.0016 0.0096 0.0018 0.0056 -0.0002 -0.0002 2 FE1 2py -0.0007 0.7333 -0.0310 0.0392 -0.0111 0.0681 0.0128 0.0397 -0.0013 -0.0012 3 FE1 2py 0.0000 0.3967 -0.0109 0.0168 -0.0103 0.0320 0.0141 0.0477 -0.0014 -0.0019 4 FE1 2py -0.0043 0.0063 0.0157 -0.0051 0.0451 -0.0868 0.0356 -0.0085 0.0033 0.0410 5 FE1 2py 0.0000 0.0004 -0.0018 -0.0109 -0.0361 -0.0584 -0.1208 -0.2316 0.0063 -0.0063 6 FE1 3d2- 0.0002 0.0004 -0.0085 0.0136 0.0062 0.0263 -0.0533 -0.0179 -0.0015 -0.0228 7 FE1 3d2- 0.0000 0.0006 -0.0061 0.0026 0.0045 0.0099 -0.0485 -0.0293 -0.0006 -0.0114 8 FE1 3d2- 0.0036 -0.0005 -0.0056 0.0304 0.0719 0.0080 0.0220 -0.0806 0.0036 0.0385 9 FE1 3d1- -0.0002 0.0000 -0.0131 0.0403 -0.0053 0.0310 -0.0240 -0.0489 0.0011 0.0080 10 FE1 3d1- 0.0011 0.0011 -0.0106 0.0182 -0.0050 0.0146 -0.0267 -0.0663 0.0015 0.0009 11 FE1 3d1- -0.0006 0.0001 0.0044 -0.0104 -0.0493 -0.0046 -0.1420 -0.2023 0.0021 -0.0486 12 FE1 4f3- 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 -0.0004 0.0016 0.0000 13 FE1 4f2- 0.0000 0.0004 0.0008 -0.0008 -0.0003 -0.0010 0.0015 -0.0012 0.0001 -0.0001 14 FE1 4f1- 0.0000 -0.0047 0.0007 -0.0016 0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0003 15 FE2 2py -0.1127 -0.0002 -0.0048 0.0069 -0.0095 -0.0081 0.0017 0.0004 0.0002 0.0023 16 FE2 2py -0.7495 -0.0010 -0.0339 0.0497 -0.0684 -0.0587 0.0123 0.0032 0.0014 0.0172 17 FE2 2py -0.3820 -0.0006 -0.0083 0.0115 -0.0471 -0.0180 -0.0042 0.0094 0.0007 -0.0082 18 FE2 2py 0.0044 0.0001 0.0327 -0.0682 0.0563 0.1130 -0.0754 -0.0542 -0.0120 -0.0428 19 FE2 2py 0.0006 0.0001 -0.0010 0.0119 0.2612 0.0447 0.1147 0.0010 0.0008 0.0637 20 FE2 3d2- -0.0012 -0.0002 -0.0141 0.0407 0.0647 -0.0802 -0.0117 0.0336 -0.0022 -0.5508 21 FE2 3d2- 0.0000 -0.0002 -0.0110 0.0232 0.0629 -0.0464 -0.0010 0.0251 -0.0010 -0.1089 22 FE2 3d2- -0.0045 -0.0008 -0.0015 0.0201 0.0780 -0.0366 -0.0394 -0.0868 -0.0028 0.0396 23 FE2 3d1- 0.0031 -0.0001 0.0217 -0.0929 -0.0683 0.0461 -0.0600 0.0118 -0.0034 0.7290 24 FE2 3d1- 0.0017 0.0004 0.0168 -0.0538 -0.0804 0.0189 -0.0507 0.0095 -0.0021 0.1476 25 FE2 3d1- 0.0005 -0.0004 0.0070 -0.0477 -0.1810 0.0047 -0.1517 -0.0510 -0.0125 -0.1167 26 FE2 4f3- 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 -0.0002 0.0001 0.0020 -0.0001 27 FE2 4f2- 0.0003 0.0000 -0.0010 0.0013 -0.0008 -0.0019 -0.0016 0.0012 -0.0001 0.0010 28 FE2 4f1- -0.0004 0.0000 0.0006 -0.0017 0.0005 -0.0007 0.0004 0.0001 0.0000 -0.0006 29 H23 1s -0.0006 0.0001 -0.1613 -0.3178 0.0257 -0.0114 0.0666 -0.0409 0.0028 -0.0424 30 H23 1s -0.0034 0.0008 -0.0177 -0.1331 -0.1340 0.0114 0.0483 0.1166 -0.0076 -0.0770 31 O1 2py -0.0006 0.0006 0.0039 -0.0664 0.1336 -0.1113 -0.3888 0.2259 0.3348 0.0057 32 O1 2py -0.0010 0.0012 0.0009 -0.0503 0.0982 -0.0929 -0.3197 0.2006 0.2845 0.0038 33 O1 2py -0.0007 -0.0003 0.0007 -0.0156 -0.1133 -0.0050 -0.0531 0.1749 0.0772 -0.0415 34 O1 3d2- 0.0005 -0.0005 -0.0003 0.0015 -0.0001 -0.0001 -0.0015 0.0012 0.0034 0.0003 35 O1 3d1- 0.0004 0.0004 0.0001 0.0002 -0.0010 0.0003 0.0014 -0.0019 -0.0018 0.0000 36 O23 1s -0.0039 0.0054 0.6237 -0.0916 -0.0241 -0.0177 0.0530 0.0054 0.0037 -0.0741 37 O23 1s 0.0095 -0.0068 -0.7404 0.1442 -0.0616 0.0392 -0.1265 0.1311 -0.0154 0.0996 38 O23 2px 0.0030 -0.0030 0.0208 0.3971 -0.1311 0.1162 0.2291 -0.1253 0.6340 0.0494 39 O23 2px 0.0009 -0.0026 0.0028 0.3269 -0.1246 0.1015 0.1844 -0.0908 0.5307 0.0493 40 O23 2px 0.0001 -0.0002 0.0103 0.0646 -0.0169 0.0131 0.0411 -0.0536 0.1414 0.0255 41 O23 2py 0.0038 -0.0040 0.0448 0.5599 0.0342 -0.0315 -0.3029 0.1474 -0.3737 0.0975 42 O23 2py 0.0004 -0.0020 0.0100 0.4689 -0.0305 -0.0203 -0.2513 0.1689 -0.3185 0.0942 43 O23 2py -0.0047 -0.0010 0.0210 0.0847 -0.2266 0.0148 -0.0215 0.2417 -0.0951 -0.0418 44 O23 2pz -0.0045 -0.0048 0.0075 -0.0634 -0.0186 0.7526 -0.2577 -0.0662 -0.0107 -0.1507 45 O23 2pz -0.0063 -0.0047 0.0089 -0.0414 0.0245 0.6276 -0.1693 -0.0186 -0.0063 -0.1321 46 O23 2pz -0.0079 0.0011 0.0024 -0.0195 -0.2000 0.0368 -0.2668 -0.1885 -0.0009 -0.0962 47 O23 3d2- 0.0009 -0.0011 -0.0216 -0.0160 0.0005 -0.0009 0.0015 -0.0004 -0.0041 -0.0031 48 O23 3d1- -0.0015 -0.0017 0.0015 -0.0036 0.0046 0.0016 0.0051 0.0023 0.0023 0.0035 49 O23 3d0 0.0007 -0.0008 0.0073 0.0165 -0.0023 -0.0051 -0.0029 0.0046 -0.0005 0.0031 50 O23 3d1+ -0.0013 -0.0014 0.0004 -0.0023 0.0039 0.0014 0.0008 0.0033 -0.0038 0.0019 51 O23 3d2+ 0.0001 0.0000 0.0121 0.0116 -0.0005 0.0004 -0.0022 0.0011 -0.0058 0.0022 52 N12 1s -0.0001 0.0020 -0.0005 0.0019 0.0054 -0.0245 -0.0552 -0.1262 0.0033 -0.0015 53 N12 2px 0.0000 -0.0015 -0.0001 -0.0046 -0.0166 0.0647 0.1365 0.3175 -0.0062 0.0024 54 N12 2px -0.0014 -0.0011 0.0031 -0.0120 -0.0284 0.0593 0.1293 0.3200 -0.0122 -0.0080 55 N12 2py 0.0000 -0.0024 0.0004 -0.0080 -0.0284 0.1048 0.2365 0.5412 -0.0152 0.0056 56 N12 2py -0.0005 -0.0036 -0.0039 -0.0038 -0.0340 0.1407 0.2970 0.6782 -0.0159 0.0080 57 N12 2pz 0.0000 -0.0021 -0.0001 -0.0056 -0.0255 0.0928 0.1992 0.4489 -0.0115 0.0037 58 N12 2pz 0.0000 -0.0023 -0.0021 0.0006 -0.0078 0.0898 0.2484 0.5318 -0.0128 0.0186 59 N3 2py 0.0000 0.0001 0.0003 0.0000 0.0001 -0.0034 0.0000 -0.0037 0.0013 0.0007 60 N3 2py 0.0007 -0.0009 -0.0047 0.0085 0.0096 0.0206 0.0357 0.0625 -0.0031 0.0103 61 N45 1s -0.0020 0.0000 -0.0008 0.0155 0.1303 0.0124 0.0412 -0.0125 0.0018 0.0282 62 N45 2px 0.0012 0.0000 0.0005 -0.0367 -0.3263 -0.0369 -0.0996 0.0341 -0.0014 -0.0795 63 N45 2px 0.0034 0.0004 0.0012 -0.0350 -0.3259 -0.0195 -0.0786 0.0494 -0.0003 -0.0960 64 N45 2py 0.0019 0.0000 0.0016 -0.0641 -0.5595 -0.0538 -0.1712 0.0556 -0.0090 -0.1384 65 N45 2py 0.0053 -0.0002 -0.0044 -0.0695 -0.7165 -0.0811 -0.2154 0.0701 -0.0116 -0.2118 66 N45 2pz -0.0019 0.0000 -0.0006 0.0501 0.4595 0.0477 0.1330 -0.0436 0.0055 0.1109 67 N45 2pz -0.0010 0.0002 -0.0043 0.0640 0.4927 0.0425 0.2031 -0.0343 0.0132 0.1709 68 N6 2py 0.0000 0.0000 0.0004 -0.0002 0.0036 0.0050 0.0009 -0.0015 0.0017 0.0000 69 N6 2py -0.0008 -0.0005 -0.0032 -0.0030 -0.0653 -0.0233 -0.0364 -0.0076 -0.0012 -0.0208 Orbital 11 12 13 14 15 16 17 18 19 20 Energy -1.1951 -0.8985 -0.8491 -0.1611 -0.1331 -0.0813 -0.0545 -0.0261 -0.0183 -0.0170 1 FE1 2py -0.0008 0.0000 0.0013 -0.0020 0.0017 -0.0025 -0.0002 0.0014 0.0005 -0.0008 2 FE1 2py -0.0058 -0.0003 0.0098 -0.0144 0.0126 -0.0177 -0.0016 0.0099 0.0039 -0.0055 3 FE1 2py -0.0015 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0.0066 0.0018 0.0000 0.0001 -0.0004 0.0035 0.0129 -0.0155 -0.0002 -0.0170 50 O23 3d1+ 0.0006 -0.0065 0.0001 -0.0094 0.0004 -0.0111 0.0097 -0.0040 -0.0006 0.0077 51 O23 3d2+ 0.0005 0.0053 -0.0006 -0.0075 0.0026 0.0122 0.0070 0.0061 0.0200 0.0064 52 N12 1s 0.0212 0.0065 0.0045 -0.0014 0.0095 -0.0275 0.0860 0.0357 0.0068 -0.0122 53 N12 2px 0.0098 -0.2317 0.0617 -0.1259 0.1670 0.0051 -0.0272 -0.0043 -0.0089 0.0965 54 N12 2px -0.0037 -0.7355 -0.0719 -0.4156 0.7374 -0.0169 -0.4720 -0.3084 0.1127 1.4178 55 N12 2py -0.2562 0.1065 0.0739 0.2281 0.0127 -0.0279 0.0371 -0.0189 -0.0002 -0.0030 56 N12 2py -0.7814 0.3337 0.1160 0.9858 0.0609 -0.0256 -0.4765 -0.3802 -0.0202 0.1215 57 N12 2pz 0.1084 -0.0154 -0.1453 -0.1423 -0.1375 0.0927 -0.0228 0.0112 -0.1088 -0.0540 58 N12 2pz 0.2889 -0.0587 -0.2532 -0.6615 -0.7073 0.5828 -0.8793 -0.1119 -0.6490 -0.8121 59 N3 2py -0.0696 -0.1771 -0.0043 0.0507 0.1290 0.0930 0.0427 0.0029 0.0203 -0.0842 60 N3 2py -0.1891 -0.5441 0.1529 0.1611 0.4653 0.4729 0.1693 0.1112 -0.0527 -1.1685 61 N45 1s 0.0138 -0.0002 0.0492 0.0241 -0.0196 0.0747 0.0011 -0.0240 -0.0152 0.0127 62 N45 2px 0.0136 0.0804 -0.0190 -0.0238 0.1121 0.0302 -0.0751 0.0951 0.0265 -0.0235 63 N45 2px -0.2116 0.2715 0.0044 -0.4070 0.2718 -0.0142 -0.7266 1.1290 0.4517 -0.5289 64 N45 2py 0.0446 -0.0299 0.0735 -0.0088 -0.0420 -0.0697 0.0175 -0.0159 -0.0038 -0.0188 65 N45 2py -0.0023 -0.1368 0.1853 -0.2665 -0.1033 -0.7565 -0.0376 0.0107 0.0414 -0.2637 66 N45 2pz 0.0894 0.0137 0.1992 -0.0085 -0.0051 0.0002 -0.0382 -0.0170 0.0811 -0.0228 67 N45 2pz 0.2928 -0.0081 1.2723 -0.1097 -0.5242 0.7407 -0.3058 0.3489 0.4775 -0.2644 68 N6 2py 0.0182 0.0571 0.0380 -0.0696 0.0416 0.0203 0.0676 -0.0830 -0.0036 0.0162 69 N6 2py 0.1736 0.2723 0.0364 -0.1718 0.3772 -0.0230 0.5904 -0.9452 -0.3049 0.3416 Orbital 31 32 33 34 35 36 37 38 39 40 Energy 0.2724 0.3497 0.7173 0.7844 0.8555 0.9909 1.1006 1.1981 1.2175 1.2321 1 FE1 2py 0.0016 -0.0182 0.0051 -0.0165 -0.0098 0.0019 -0.0027 0.0045 0.0055 0.0002 2 FE1 2py 0.0120 -0.1336 0.0379 -0.1237 -0.0737 0.0143 -0.0203 0.0340 0.0419 0.0017 3 FE1 2py -0.0032 -0.1369 -0.0178 0.0728 0.0255 -0.0100 0.0084 -0.0151 -0.0339 -0.0019 4 FE1 2py 0.8838 2.2614 0.3461 -0.2745 0.1505 0.1697 -0.1328 -0.3855 0.1188 0.0112 5 FE1 2py -0.3210 1.2148 -0.3819 0.5152 0.3131 -0.2222 0.0444 0.3940 -0.2023 -0.0163 6 FE1 3d2- -0.0422 0.0124 -0.0534 0.0092 0.0782 -0.4553 -0.2098 -0.1324 0.0870 0.0118 7 FE1 3d2- -0.0364 0.0176 0.1210 -0.1685 -0.2321 0.9694 0.4781 0.2515 -0.1765 -0.0242 8 FE1 3d2- 0.9869 -0.7571 0.2224 0.2011 0.3997 -1.2153 -0.5751 0.1309 -0.1991 -0.0413 9 FE1 3d1- -0.0349 0.0129 -0.0350 0.1990 -0.0449 0.2790 0.0465 -0.2479 0.1510 0.0263 10 FE1 3d1- -0.0195 0.0509 0.1206 -0.5858 -0.0182 -0.5513 -0.0705 0.5074 -0.3445 -0.0569 11 FE1 3d1- -0.1433 -2.2762 -0.4528 0.7747 0.2035 0.7203 0.2009 -0.0448 0.2715 0.0558 12 FE1 4f3- 0.0002 -0.0002 -0.0003 0.0003 0.0003 0.0002 -0.0001 -0.0001 0.0002 0.0001 13 FE1 4f2- 0.0017 -0.0037 -0.0009 0.0009 0.0014 -0.0015 0.0009 0.0004 -0.0023 -0.0002 14 FE1 4f1- 0.0000 -0.0029 0.0006 0.0026 -0.0012 0.0003 -0.0014 0.0016 -0.0011 -0.0001 15 FE2 2py 0.0137 0.0133 -0.0191 -0.0048 -0.0068 0.0063 -0.0034 0.0062 0.0042 -0.0002 16 FE2 2py 0.1022 0.0995 -0.1446 -0.0366 -0.0519 0.0481 -0.0263 0.0475 0.0323 -0.0019 17 FE2 2py 0.0617 0.0695 0.0960 0.0249 0.0380 -0.0269 0.0463 -0.0532 -0.0196 0.0019 18 FE2 2py -0.6674 -2.1024 -0.4007 0.1969 -0.0816 -0.1132 -0.5549 -0.0669 0.0845 0.0139 19 FE2 2py -1.0291 -0.7950 0.6633 -0.1043 0.3472 -0.1365 0.2681 0.0527 -0.3003 -0.0103 20 FE2 3d2- -0.0421 0.0195 0.0235 -0.1415 0.4123 0.2013 -0.2503 0.0856 0.0419 0.0048 21 FE2 3d2- -0.0112 -0.0154 -0.2000 0.2730 -1.0235 -0.4625 0.6142 -0.2288 -0.0906 -0.0115 22 FE2 3d2- 1.2182 0.0187 0.1074 -0.1006 1.5279 0.3494 -0.2071 0.3864 0.6354 0.0565 23 FE2 3d1- 0.0298 -0.0190 -0.1949 -0.1348 0.2498 -0.0599 0.3864 -0.1561 0.1051 0.0098 24 FE2 3d1- 0.0324 0.0563 0.6430 0.3592 -0.5069 0.1084 -0.9559 0.3974 -0.2803 -0.0280 25 FE2 3d1- -1.2777 -1.8908 -0.9844 -0.2477 0.6782 0.2463 0.2065 0.0442 0.6520 0.0627 26 FE2 4f3- -0.0002 0.0001 -0.0005 0.0000 0.0002 0.0002 0.0002 0.0001 0.0006 -0.0047 27 FE2 4f2- -0.0036 -0.0019 -0.0015 0.0006 -0.0018 0.0013 -0.0034 0.0017 0.0030 0.0004 28 FE2 4f1- 0.0021 0.0024 0.0019 0.0015 0.0002 0.0015 0.0031 -0.0023 0.0016 0.0004 29 H23 1s 0.0195 -0.0064 -0.1355 -0.2548 -0.0956 -0.0608 0.5510 1.1905 -0.4531 -0.0366 30 H23 1s 1.0414 -0.4225 0.1719 0.3453 -0.3218 0.4536 -1.5480 -2.5359 1.1457 0.0982 31 O1 2py 0.0215 -0.0051 -0.0855 -0.1699 0.0803 -0.1010 -0.0404 0.0161 -0.0430 0.0614 32 O1 2py -0.0036 -0.0076 0.0822 0.1759 -0.0451 0.0919 0.0849 -0.0467 -0.0072 -0.0934 33 O1 2py -0.1017 -0.0345 -0.1977 -0.1588 -0.9560 0.4498 0.1300 -0.2969 0.1045 0.2014 34 O1 3d2- 0.0111 -0.0061 -0.0136 -0.0320 0.0472 -0.0397 -0.0017 0.0014 0.0104 0.0031 35 O1 3d1- 0.0027 0.0089 -0.0218 0.0049 0.0275 0.0478 0.0137 0.0009 0.0045 0.0180 36 O23 1s 0.1108 -0.0554 -0.0205 -0.0248 -0.0065 -0.0323 0.2284 0.1159 -0.0894 -0.0089 37 O23 1s -1.7749 0.7000 -0.2493 -0.3463 -0.1985 0.0449 0.0651 0.3093 -0.1602 -0.0044 38 O23 2px 0.0075 -0.0066 0.1193 0.2074 -0.0971 0.1345 0.0189 0.1024 -0.0811 0.1276 39 O23 2px 0.0144 0.0390 -0.0132 -0.0665 0.0634 -0.0266 -0.4179 -0.0804 0.2167 -0.1711 40 O23 2px 1.7354 -0.6749 0.2039 0.1544 0.7953 -0.2283 -0.8408 -0.6096 0.4221 0.3686 41 O23 2py 0.0652 -0.0443 0.0367 0.0238 0.0027 0.0290 -0.0604 0.1867 -0.1537 -0.0649 42 O23 2py 0.0181 0.0267 0.1374 0.2291 0.0150 0.1375 -0.5407 -0.2028 0.2669 0.1137 43 O23 2py 2.7820 -1.0023 -0.0274 -0.0351 -0.5599 0.5146 -1.2010 -1.6895 1.0168 -0.0997 44 O23 2pz 0.1073 0.2484 -0.0896 0.0583 -0.0435 -0.1510 0.1212 -0.1712 0.0410 0.0095 45 O23 2pz 0.3069 0.8166 -0.0801 0.0221 0.0493 -0.0234 0.3333 -0.2805 0.2225 0.0232 46 O23 2pz 0.4028 1.0526 -0.8057 0.2427 0.7449 0.9642 0.1384 0.2537 0.3966 0.0473 47 O23 3d2- -0.0058 0.0035 -0.0336 -0.0678 0.0177 -0.0424 0.0929 0.1639 -0.0441 -0.0092 48 O23 3d1- -0.0028 -0.0071 0.0243 -0.0187 0.0167 0.0517 -0.0683 0.0975 -0.0437 -0.0230 49 O23 3d0 0.0131 -0.0066 0.0083 0.0212 -0.0484 0.0359 0.0063 -0.0865 0.0370 0.0019 50 O23 3d1+ -0.0044 -0.0144 0.0391 -0.0163 -0.0218 -0.0250 -0.0551 0.0557 -0.0342 0.0255 51 O23 3d2+ 0.0159 -0.0075 0.0039 0.0024 0.0434 -0.0206 -0.0553 -0.0927 0.0365 -0.0016 52 N12 1s -0.0409 0.0855 0.0423 -0.1371 -0.0637 0.0184 0.0027 -0.0311 0.0196 0.0017 53 N12 2px -0.0478 0.0290 -0.1453 0.4488 0.2002 0.0780 0.0911 0.2567 0.1123 -0.2931 54 N12 2px -0.1092 -0.0400 0.1245 -0.4839 -0.2269 0.3883 0.1033 -0.2553 0.0500 0.1781 55 N12 2py -0.0194 0.0667 -0.1742 0.5382 0.2950 -0.0487 0.0378 0.2789 -0.2086 0.1362 56 N12 2py 0.4771 -0.1368 0.4416 -1.1541 -0.3757 0.2338 0.0279 -0.1829 0.1559 -0.0809 57 N12 2pz -0.0933 0.1008 -0.2092 0.4989 0.1993 -0.1939 -0.0148 0.1288 -0.2658 -0.0124 58 N12 2pz 0.3228 0.5784 0.4299 -0.9688 -0.3975 -0.0318 -0.0463 -0.1820 0.1163 -0.0109 59 N3 2py 0.0306 0.0157 0.0389 -0.1171 -0.0277 -0.0844 -0.0533 -0.0780 -0.1549 -0.1393 60 N3 2py 0.3334 -0.0117 0.1156 -0.1620 0.0063 -0.2236 -0.0801 0.1232 0.0039 0.0544 61 N45 1s -0.0834 -0.0517 -0.1422 -0.0288 -0.0482 0.0213 -0.0287 0.0026 0.0169 -0.0001 62 N45 2px -0.0612 0.0216 0.4764 0.1176 0.0710 -0.1785 0.2574 0.2891 0.5921 0.9790 63 N45 2px -0.0276 0.1774 -0.4977 -0.0108 -0.5580 -0.0510 -0.1160 -0.3820 -0.5459 -0.7637 64 N45 2py -0.0602 -0.0454 0.5612 0.1178 0.2097 -0.2207 0.3296 0.0148 0.0313 -0.5147 65 N45 2py 0.4927 -0.1146 -1.2349 -0.1668 -0.4127 0.0135 -0.0720 -0.1444 0.1605 0.4013 66 N45 2pz 0.1459 0.0326 -0.5373 -0.0374 -0.2268 0.0329 -0.3341 0.4623 0.5884 0.0666 67 N45 2pz 0.0708 0.5961 1.1168 0.1667 0.1186 -0.1336 0.1626 -0.2586 -0.7439 -0.0772 68 N6 2py 0.0172 -0.0311 -0.1291 -0.0410 0.0424 0.0464 -0.0471 -0.2073 -0.5963 0.5249 69 N6 2py 0.2593 -0.1870 -0.1853 -0.0734 0.2762 0.0509 0.0584 0.2325 0.6253 -0.3850 Orbital 41 42 43 44 45 46 47 48 49 50 Energy 1.2579 1.2657 1.2816 1.2948 1.3087 1.3214 1.3325 1.4193 1.4582 2.2022 1 FE1 2py -0.0002 -0.0003 -0.0067 -0.0011 0.0004 -0.0061 0.0048 -0.0379 -0.0023 -0.0419 2 FE1 2py -0.0013 -0.0023 -0.0514 -0.0082 0.0027 -0.0464 0.0369 -0.2917 -0.0168 -0.3328 3 FE1 2py 0.0070 0.0022 0.0494 0.0190 -0.0038 0.0619 -0.0115 0.2538 -0.0378 0.4143 4 FE1 2py -0.0155 -0.0042 -0.0422 -0.0329 -0.0098 -0.2627 -0.1499 -0.4690 1.1740 -1.0081 5 FE1 2py -0.0153 0.0272 -0.0150 -0.3342 0.0983 0.2467 -0.1878 -0.0859 -0.1447 -0.2927 6 FE1 3d2- -0.1206 -0.0078 -0.2393 -0.0289 0.0124 0.0504 0.0601 -0.0162 0.0430 -0.0242 7 FE1 3d2- 0.2594 0.0179 0.5957 0.1119 -0.0414 -0.0909 -0.1341 0.2504 -0.2132 0.1172 8 FE1 3d2- 0.0704 -0.0743 -0.9769 0.4780 -0.1934 -0.3993 0.3573 -0.3631 -0.2955 0.1738 9 FE1 3d1- -0.2593 -0.0037 -0.1953 -0.1786 0.0716 -0.1110 0.0673 -0.0594 -0.0175 -0.0513 10 FE1 3d1- 0.5561 0.0087 0.4615 0.4524 -0.1726 0.3649 -0.1301 0.4552 -0.1095 0.2483 11 FE1 3d1- -0.3530 0.0374 0.3561 -0.6359 0.2975 0.1087 0.1447 -0.0609 -0.6899 0.3272 12 FE1 4f3- 0.0000 0.0089 0.0001 -0.0007 -0.0015 -0.0002 0.0007 0.0001 -0.0004 -0.0004 13 FE1 4f2- 0.0006 -0.0002 0.0032 -0.0005 0.0005 -0.0047 -0.0014 0.0112 -0.0101 0.0111 14 FE1 4f1- 0.0005 0.0000 0.0000 0.0004 -0.0004 0.0044 -0.0024 0.0127 0.0015 0.0117 15 FE2 2py -0.0015 0.0001 -0.0076 0.0023 -0.0008 -0.0071 0.0088 -0.0465 -0.0037 0.1222 16 FE2 2py -0.0114 0.0006 -0.0591 0.0178 -0.0064 -0.0552 0.0681 -0.3630 -0.0292 0.9850 17 FE2 2py 0.0195 0.0002 0.0482 -0.0258 0.0091 0.0741 -0.0680 0.3540 0.0835 -1.2441 18 FE2 2py 0.0241 -0.0128 0.0950 0.1057 -0.0361 -0.2608 0.1040 -0.5228 -1.2621 1.3012 19 FE2 2py -0.3842 0.0038 -0.1846 0.1346 -0.0354 0.1287 0.1302 -0.1854 0.1121 0.3925 20 FE2 3d2- -0.0420 0.0009 -0.0269 -0.0419 0.0242 0.0433 0.0503 -0.0110 -0.0344 0.0564 21 FE2 3d2- 0.1498 -0.0022 0.0914 0.0944 -0.0638 -0.0860 -0.1962 0.2162 0.2278 -0.1405 22 FE2 3d2- -0.1536 -0.0041 0.0524 -0.6390 0.3048 -0.3794 0.2944 -0.4104 0.2712 -0.4945 23 FE2 3d1- 0.0069 0.0025 0.0521 -0.0050 0.0012 0.0625 -0.0227 0.0402 -0.0004 -0.0171 24 FE2 3d1- -0.0478 -0.0082 -0.1516 0.0628 -0.0209 -0.2694 0.1174 -0.3876 -0.1936 0.0472 25 FE2 3d1- -0.0892 0.0112 0.4350 -0.3244 0.1556 -0.1413 0.0597 -0.0137 -0.6792 0.3619 26 FE2 4f3- -0.0003 0.0092 0.0001 0.0002 0.0006 -0.0002 0.0001 0.0002 -0.0004 -0.0003 27 FE2 4f2- 0.0005 0.0001 -0.0023 0.0006 0.0000 0.0058 0.0034 -0.0124 -0.0136 0.0117 28 FE2 4f1- -0.0034 0.0001 0.0004 -0.0007 0.0004 0.0045 -0.0010 0.0150 0.0010 -0.0015 29 H23 1s -0.5406 0.0035 -0.8045 -0.4345 0.1918 -0.0764 0.4002 -0.4169 -0.0384 -0.1915 30 H23 1s 0.9621 -0.0191 1.6031 1.0087 -0.4906 -0.5284 -0.8998 -1.2694 -0.0757 -0.3468 31 O1 2py 0.0014 -0.5949 0.0538 -0.0699 -0.0860 -0.7520 -0.0609 0.1576 -0.0040 -0.0067 32 O1 2py 0.0058 0.8012 -0.0419 0.0653 0.1168 1.1977 0.0965 -0.1512 0.0142 0.0198 33 O1 2py 0.0759 -0.5481 0.4165 0.2259 0.0043 -0.2229 -0.4089 0.5632 0.0215 0.0009 34 O1 3d2- 0.0159 0.0114 0.0043 0.0192 0.0040 0.0742 0.0009 0.0058 0.0053 -0.0772 35 O1 3d1- -0.0026 0.0032 0.0098 -0.0134 -0.0055 -0.0048 -0.0007 0.0021 0.0226 -0.3422 36 O23 1s 0.0399 0.0131 0.0628 0.0158 -0.0023 0.2036 -0.0124 0.1192 -0.0163 0.1608 37 O23 1s -0.3210 0.0157 -0.2279 -0.1405 0.0467 0.0990 -0.0168 0.3353 -0.0266 0.5327 38 O23 2px -0.2004 -0.9716 -0.1274 -0.1972 -0.0703 0.8045 0.0975 0.4809 0.0452 0.1429 39 O23 2px 0.0309 1.2780 -0.1202 0.1602 0.0946 -1.4886 -0.0395 -1.2288 -0.1102 -0.3555 40 O23 2px 0.2737 -0.9875 0.1004 0.2259 0.1702 -0.0888 0.0694 -0.6562 -0.0313 -0.1697 41 O23 2py -0.2923 0.5587 -0.2688 -0.1971 0.1822 -0.2201 -0.0083 1.1770 0.0702 0.2312 42 O23 2py 0.0009 -0.7555 -0.0886 0.0658 -0.1533 -0.0421 0.1836 -2.4756 -0.1664 -0.5707 43 O23 2py 0.6210 0.5097 0.9385 0.6051 -0.4295 -0.6576 -0.5465 0.0588 0.0207 -0.3050 44 O23 2pz -0.1893 -0.0028 -0.0183 0.1585 -0.0372 0.0026 0.2298 0.1094 -1.3917 0.0343 45 O23 2pz 0.0788 0.0005 -0.2585 -0.4869 0.1317 -0.0370 -0.4296 -0.1973 2.7273 -0.5346 46 O23 2pz -0.4740 0.0555 1.0242 -0.2679 0.2409 0.0523 0.4695 0.1861 -0.7983 -1.1598 47 O23 3d2- -0.0321 -0.0096 -0.0793 -0.0270 0.0016 0.0061 0.0470 -0.1085 -0.0049 0.0762 48 O23 3d1- 0.0546 -0.0011 0.0690 0.0356 -0.0018 0.0081 -0.0063 0.0281 -0.1737 -0.5333 49 O23 3d0 0.0659 -0.0013 0.1018 0.0549 -0.0264 -0.0266 -0.0583 0.0956 0.0037 0.3537 50 O23 3d1+ 0.0375 0.0035 0.0296 0.0245 -0.0275 0.0100 0.0035 0.0141 -0.1247 0.0631 51 O23 3d2+ 0.0352 -0.0155 0.0539 0.0240 -0.0267 0.0836 -0.0208 0.0693 0.0098 -0.1459 52 N12 1s -0.0079 -0.0002 -0.0012 0.0166 -0.0044 0.0170 0.0096 0.0211 0.0113 0.0023 53 N12 2px 0.1698 -0.2194 -0.3290 0.9247 0.6007 -0.0947 -0.1089 0.0569 0.0476 -0.0192 54 N12 2px -0.0654 0.2339 0.5886 -0.7649 -0.4304 0.2778 0.0046 0.0559 0.1666 0.0095 55 N12 2py 0.1214 0.1125 -0.0974 -0.2440 -0.6380 -0.0011 -0.7591 -0.0772 -0.1549 0.0123 56 N12 2py 0.0668 -0.1135 0.3014 0.4414 0.4272 0.0901 0.7201 0.2747 0.1965 0.0010 57 N12 2pz 0.1334 0.0292 0.7095 -0.3709 0.3251 -0.0716 0.7205 -0.0208 0.0630 0.0032 58 N12 2pz 0.1110 -0.0405 -0.5339 0.6152 -0.3959 -0.1287 -0.6472 0.0856 0.2830 -0.0925 59 N3 2py -0.0963 -0.0728 0.1606 -0.3335 0.6462 0.0790 -0.5539 -0.1087 -0.1359 0.0229 60 N3 2py 0.0935 0.0630 -0.3022 0.4297 -0.5510 -0.1931 0.5605 0.1077 -0.0314 -0.0080 61 N45 1s 0.0165 0.0005 0.0085 -0.0027 -0.0002 0.0181 -0.0085 0.0202 -0.0065 -0.0012 62 N45 2px 0.0800 0.0655 0.0781 -0.0346 0.3006 -0.0850 -0.0772 0.0109 -0.0348 0.0452 63 N45 2px 0.0678 0.0088 -0.0560 0.2378 -0.3734 0.2758 -0.0046 0.1253 -0.1558 0.1389 64 N45 2py -0.7511 -0.0183 0.3966 0.2221 -0.2512 -0.0732 -0.0750 -0.0896 0.1058 0.0613 65 N45 2py 0.8347 -0.0243 -0.3055 -0.2463 0.2367 0.1554 -0.0191 0.2644 -0.1138 -0.0765 66 N45 2pz -0.6297 0.0257 0.5081 0.1652 -0.0661 0.0711 -0.1684 0.0323 0.0458 -0.0644 67 N45 2pz 0.4009 -0.0192 -0.6687 -0.0302 0.0101 0.1129 0.1846 -0.0846 0.2862 -0.0441 68 N6 2py -0.3627 0.0463 0.0745 0.3597 0.0449 0.0167 -0.0323 -0.0614 0.0800 -0.0072 69 N6 2py 0.2932 -0.0046 -0.0599 -0.5216 0.0431 -0.1449 0.0553 0.0332 0.0826 -0.1613 Orbital 51 52 Energy 2.2385 2.2435 1 FE1 2py 0.0023 -0.0096 2 FE1 2py 0.0179 -0.0756 3 FE1 2py -0.0200 0.0857 4 FE1 2py -0.0143 0.0383 5 FE1 2py -0.0029 0.0094 6 FE1 3d2- -0.0050 0.0116 7 FE1 3d2- 0.0211 -0.0569 8 FE1 3d2- 0.0381 -0.1172 9 FE1 3d1- 0.0136 -0.0425 10 FE1 3d1- -0.0238 0.0727 11 FE1 3d1- 0.0524 -0.1729 12 FE1 4f3- -0.0046 -0.0016 13 FE1 4f2- 0.0029 -0.0090 14 FE1 4f1- 0.0011 -0.0037 15 FE2 2py -0.0013 0.0026 16 FE2 2py -0.0108 0.0213 17 FE2 2py 0.0154 -0.0331 18 FE2 2py -0.0568 0.1802 19 FE2 2py -0.0195 0.0627 20 FE2 3d2- -0.0068 0.0187 21 FE2 3d2- 0.0269 -0.0793 22 FE2 3d2- 0.0583 -0.1842 23 FE2 3d1- -0.0106 0.0312 24 FE2 3d1- 0.0158 -0.0407 25 FE2 3d1- -0.0553 0.1810 26 FE2 4f3- -0.0060 -0.0019 27 FE2 4f2- -0.0040 0.0126 28 FE2 4f1- 0.0016 -0.0055 29 H23 1s 0.0107 -0.0218 30 H23 1s 0.1430 -0.4543 31 O1 2py 0.0082 0.0102 32 O1 2py 0.0116 -0.0432 33 O1 2py -0.1408 0.0585 34 O1 3d2- 0.7178 -0.3407 35 O1 3d1- 0.0574 -0.0293 36 O23 1s -0.4048 1.2974 37 O23 1s -0.6196 1.9809 38 O23 2px 0.0240 -0.0266 39 O23 2px -0.0019 0.0323 40 O23 2px -0.1079 -0.3363 41 O23 2py 0.0015 -0.0456 42 O23 2py 0.0143 -0.0261 43 O23 2py 0.2041 -0.2632 44 O23 2pz 0.0021 -0.0060 45 O23 2pz 0.0061 -0.0257 46 O23 2pz 0.0337 -0.1074 47 O23 3d2- -0.3504 -0.8223 48 O23 3d1- -0.0249 -0.0758 49 O23 3d0 0.1764 -0.6061 50 O23 3d1+ 0.0648 0.0482 51 O23 3d2+ -0.8767 -0.5127 52 N12 1s 0.0003 -0.0010 53 N12 2px -0.0104 -0.0063 54 N12 2px 0.0240 0.0387 55 N12 2py 0.0116 -0.0158 56 N12 2py -0.0278 0.0236 57 N12 2pz 0.0091 -0.0306 58 N12 2pz -0.0339 0.1135 59 N3 2py -0.0048 -0.0081 60 N3 2py 0.0248 -0.0043 61 N45 1s 0.0007 -0.0023 62 N45 2px -0.0147 -0.0066 63 N45 2px 0.0263 0.0599 64 N45 2py 0.0134 -0.0131 65 N45 2py -0.0304 0.0125 66 N45 2pz -0.0078 0.0262 67 N45 2pz 0.0310 -0.1023 68 N6 2py -0.0068 -0.0093 69 N6 2py 0.0348 -0.0226 grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes OrdInt status: non-squared TRAONE OrdInt status: non-squared grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes grabit: MOLCASDISK is 1024 MBytes With new orbitals, the CI array is: ---------------------------------------------------------------------------- ---- CI COEFFICIENTS LARGER THAN 0.50E-01 Occupation of active orbitals, and spin coupling of open shells. (u,d: Spin up or down). Conf Occupation Coef Weight 2 u2uuuu uuuu -0.997383 0.994772 3 uu2uuu uuuu -0.062315 0.003883 THE FOCK MATRIX IS MODIFIED BY KEYWORD FOCKTYPE=G3 ******************************************************************************** Single-state initialization phase finished. TIMING INFORMATION: CPU(s), I/O(s). 2-part. density 2.03 0.56 Integral section 0.00 0.00 Orbital transfm. 0.09 0.27 3-part. density 1.01 1.18 Integral section 0.70 1.42 ******************************************************************************** ******************************************************************************** CASPT2 EQUATION SOLUTION ---------------------------------------------------------------------------- ------------------------ Find transformation matrices to eigenbasis of block-diagonal part of H0. Eliminate linear dependency. Thresholds for: Initial squared norm: 0.1000E-09 Eigenvalue of scaled S: 0.1000E-07 JACOBI diagonalization method. Condition numbers are computed after diagonal scaling and after removal of linear independence. Resulting sizes, cond numbers, and times: Case VJTU Size: 504 496 Reduced: 21 24 Cond nr: 8.8 3.6 CPU sec: 35.5 19.4 54.9 Case VJTIP Size: 31 24 Reduced: 0 0 Cond nr: 0.0 0.0 CPU sec: 0.0 0.0 0.0 Case VJTIM Size: 21 24 Reduced: 16 20 Cond nr: .11E+03 48. CPU sec: 0.0 0.0 0.0 Case ATVX Size: 504 496 Reduced: 52 48 Cond nr: 26. 25. CPU sec: 57.5 8.2 65.7 Case AIVX Size: 104 96 Reduced: 52 48 Cond nr: .29E+05 .20E+05 CPU sec: 0.7 0.1 0.8 Case VJAIP Size: 6 4 Reduced: 5 4 Cond nr: 48. 1.0 CPU sec: 0.0 0.0 0.0 Case VJAIM Size: 6 4 Reduced: 5 4 Cond nr: 48. 1.0 CPU sec: 0.0 0.0 0.0 Case BVATP Size: 31 24 Reduced: 6 4 Cond nr: .20E+05 1.0 CPU sec: 0.0 0.0 0.0 Case BVATM Size: 21 24 Reduced: 21 24 Cond nr: 1.5 1.2 CPU sec: 0.0 0.0 0.0 Case BJATP Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 Case BJATM Size: 6 4 Reduced: 6 4 Cond nr: 1.4 1.0 CPU sec: 0.0 0.0 0.0 CPU Sum: 93.7 27.7 121.4 Total nr of CASPT2 parameters: Before reduction: 7917518 After reduction: 7344154 The contributions to the second order correlation energy in atomic units. -------------------------------------------------------------------------------------------- IT. VJTU VJTI ATVX AIVX VJAI BVAT BJAT BJAI TOTAL RNORM -------------------------------------------------------------------------------------------- 1 0.000683-0.049469-0.004294-0.185234-0.138069-0.107714-0.187485-0.773821-1.445403 0.012365 2 0.000676-0.049794-0.004340-0.184808-0.138407-0.108043-0.187610-0.774130-1.446455 0.002955 3 0.000674-0.049774-0.004341-0.184821-0.138345-0.108051-0.187607-0.774067-1.446332 0.000990 4 0.000674-0.049745-0.004339-0.184858-0.138339-0.108052-0.187598-0.774052-1.446308 0.000140 5 0.000674-0.049750-0.004339-0.184851-0.138339-0.108052-0.187599-0.774054-1.446310 0.000164 6 0.000674-0.049746-0.004339-0.184857-0.138338-0.108052-0.187597-0.774051-1.446305 0.000022 7 0.000674-0.049746-0.004339-0.184857-0.138338-0.108052-0.187597-0.774051-1.446306 0.000007 8 0.000674-0.049746-0.004339-0.184857-0.138338-0.108052-0.187597-0.774051-1.446306 0.000001 9 0.000674-0.049746-0.004339-0.184857-0.138338-0.108052-0.187597-0.774051-1.446306 0.000001 10 0.000674-0.049746-0.004339-0.184857-0.138338-0.108052-0.187597-0.774051-1.446306 0.000001 ---------------------------------------------------------------------------------------------------- FINAL CASPT2 RESULT: Correlation energy /Case, /Symm, and sums: VJTU 0.00033799 0.00033634 0.00067433 VJTIP 0.00000000 0.00000000 0.00000000 VJTIM -0.01472699 -0.03501868 -0.04974566 ATVX -0.00340287 -0.00093606 -0.00433893 AIVX -0.10524191 -0.07961532 -0.18485723 VJAIP -0.04133660 -0.03397944 -0.07531604 VJAIM -0.03452968 -0.02849254 -0.06302222 BVATP -0.01619456 -0.00558432 -0.02177888 BVATM -0.03417532 -0.05209757 -0.08627288 BJATP -0.05572737 -0.03130412 -0.08703149 BJATM -0.06565204 -0.03491361 -0.10056565 BJAIP -0.31599260 -0.18733590 -0.50332850 BJAIM -0.12573181 -0.14499081 -0.27072262 Summed: -0.81237375 -0.63393203 -1.44630578 Reference energy: -303.6282466289 E2 (Non-variational): -1.4463057795 Shift correction: -0.0249449180 E2 (Variational): -1.4712506976 Total energy: -305.0994973265 Residual norm: 0.0000000083 Reference weight: 0.73288 Contributions to the CASPT2 correlation energy Active & Virtual Only: -0.1123906924 One Inactive Excited: -0.3717800374 Two Inactive Excited: -0.9621350497 ---------------------------------------------------------------------------------------------------- Report on small energy denominators, large components, and large energy contributions. The ACTIVE-MIX index denotes linear combinations which gives ON expansion functions and makes H0 diagonal within type. DENOMINATOR: The (H0_ii - E0) value from the above-mentioned diagonal approximation. RHS value: Right-Hand Side of CASPT2 Eqs. COEFFICIENT: Multiplies each of the above ON terms in the first-order wave function. Thresholds used: Denominators: 0.3000 Components: 0.0250 Energy contributions: 0.0050 CASE SYMM ACTIVE-MIX NON-ACTIVE INDICES DENOMINATOR RHS VALUE COEFFICIENT CONTRIBUTION VJTU 1 Mu1.0001 In1.007 -0.07908256 -0.00005749 -0.00002897 0.00000000 VJTU 1 Mu1.0002 In1.007 -0.01228163 0.00003626 0.00000347 0.00000000 VJTU 1 Mu1.0003 In1.007 -0.01007155 0.00010429 0.00000599 0.00000000 VJTU 1 Mu1.0004 In1.007 -0.00845042 -0.00022609 -0.00001154 0.00000000 VJTU 1 Mu1.0005 In1.007 0.21558219 -0.00002619 0.00003252 0.00000000 VJTU 1 Mu1.0006 In1.007 0.21581725 0.00000531 -0.00000665 0.00000000 VJTU 1 Mu1.0007 In1.007 0.21743839 0.00002221 -0.00002659 0.00000000 VJTU 1 Mu1.0008 In1.007 0.26308876 0.00002050 -0.00004266 0.00000000 VJTU 1 Mu1.0009 In1.007 0.26470989 0.00014326 -0.00018455 -0.00000003 VJTU 1 Mu1.0010 In1.007 0.26496473 0.00005879 -0.00006154 0.00000000 VJTU 1 Mu1.0011 In1.007 0.28435304 -0.00012636 0.00016219 -0.00000002 VJTU 1 Mu1.0012 In1.007 0.28644939 0.00016096 -0.00021228 -0.00000003 VJTU 1 Mu1.0001 In1.008 -0.09607420 0.00050037 0.00030590 0.00000015 VJTU 1 Mu1.0002 In1.008 -0.02927328 -0.00007745 -0.00001644 0.00000000 VJTU 1 Mu1.0003 In1.008 -0.02706320 -0.00087817 -0.00014245 0.00000013 VJTU 1 Mu1.0004 In1.008 -0.02544206 0.00147439 0.00021826 0.00000032 VJTU 1 Mu1.0005 In1.008 0.19859055 0.00010631 -0.00012060 -0.00000001 VJTU 1 Mu1.0006 In1.008 0.19882560 -0.00022593 0.00026857 -0.00000006 VJTU 1 Mu1.0007 In1.008 0.20044674 -0.00019281 0.00024495 -0.00000005 VJTU 1 Mu1.0008 In1.008 0.24609711 -0.00075452 0.00097336 -0.00000073 VJTU 1 Mu1.0009 In1.008 0.24771825 -0.00137296 0.00178759 -0.00000245 VJTU 1 Mu1.0010 In1.008 0.24797308 -0.00005677 0.00007493 0.00000000 VJTU 1 Mu1.0011 In1.008 0.26736139 -0.00012152 0.00014662 -0.00000002 VJTU 1 Mu1.0012 In1.008 0.26945774 -0.00009090 0.00010972 -0.00000001 VJTU 1 Mu1.0001 In1.009 -0.66031336 0.00004241 0.00005347 0.00000000 VJTU 1 Mu1.0002 In1.009 -0.59351243 -0.00000596 0.00000281 0.00000000 VJTU 1 Mu1.0003 In1.009 -0.59130235 -0.00021017 -0.00024142 0.00000005 VJTU 1 Mu1.0004 In1.009 -0.58968122 0.00035303 0.00038917 0.00000014 VJTU 1 Mu1.0005 In1.009 -0.36564861 -0.00003832 -0.00005170 0.00000000 VJTU 1 Mu1.0006 In1.009 -0.36541355 -0.00003037 -0.00003953 0.00000000 VJTU 1 Mu1.0007 In1.009 -0.36379241 0.00003996 0.00006629 0.00000000 VJTU 1 Mu1.0008 In1.009 -0.31814204 0.00001920 -0.00000402 0.00000000 VJTU 1 Mu1.0009 In1.009 -0.31652091 0.00009354 0.00014258 0.00000001 VJTU 1 Mu1.0010 In1.009 -0.31626607 0.00002303 0.00006672 0.00000000 VJTU 1 Mu1.0011 In1.009 -0.29687776 0.00032073 0.00043638 0.00000014 VJTU 1 Mu1.0012 In1.009 -0.29478141 -0.00036951 -0.00050475 0.00000019 VJTU 1 Mu1.0013 In1.009 -0.24750990 -0.00016989 -0.00023364 0.00000004 VJTU 1 Mu1.0014 In1.009 -0.24749522 -0.00015867 -0.00023881 0.00000004 VJTU 1 Mu1.0015 In1.009 -0.21847685 0.00000450 0.00042701 0.00000000 VJTU 1 Mu1.0016 In1.009 -0.21685571 0.00000012 0.00075741 0.00000000 VJTU 1 Mu1.0017 In1.009 -0.14784470 -0.00003166 -0.00019173 0.00000001 VJTU 1 Mu1.0018 In1.009 -0.02162110 0.00040442 0.00006054 0.00000002 VJTU 1 Mu1.0019 In1.009 -0.01963140 -0.00031785 -0.00004351 0.00000001 VJTU 1 Mu1.0020 In1.009 0.07804410 -0.00000161 0.00000812 0.00000000 VJTU 1 Mu1.0021 In1.009 0.12531560 0.00000483 0.00005953 0.00000000 VJTU 1 Mu1.0001 In1.010 -0.71862292 -0.00243965 -0.00261254 0.00000637 VJTU 1 Mu1.0002 In1.010 -0.65182199 0.00036179 0.00042233 0.00000015 VJTU 1 Mu1.0003 In1.010 -0.64961192 0.00398774 0.00432845 0.00001726 VJTU 1 Mu1.0004 In1.010 -0.64799078 -0.00662741 -0.00719494 0.00004768 VJTU 1 Mu1.0005 In1.010 -0.42395817 -0.00010107 -0.00013451 0.00000001 VJTU 1 Mu1.0006 In1.010 -0.42372311 0.00001266 0.00000347 0.00000000 VJTU 1 Mu1.0007 In1.010 -0.42210198 -0.00019156 -0.00027085 0.00000005 VJTU 1 Mu1.0008 In1.010 -0.37645161 0.00194549 0.00271973 0.00000529 VJTU 1 Mu1.0009 In1.010 -0.37483047 0.00376295 0.00532277 0.00002003 VJTU 1 Mu1.0010 In1.010 -0.37457564 0.00003588 0.00003323 0.00000000 VJTU 1 Mu1.0011 In1.010 -0.35518733 0.00028276 0.00040254 0.00000011 VJTU 1 Mu1.0012 In1.010 -0.35309097 0.00025738 0.00036424 0.00000009 VJTU 1 Mu1.0013 In1.010 -0.30581947 0.00020838 0.00015629 0.00000003 VJTU 1 Mu1.0014 In1.010 -0.30580479 -0.00019435 -0.00029170 0.00000006 VJTU 1 Mu1.0015 In1.010 -0.27678641 -0.00019976 -0.00114093 0.00000023 VJTU 1 Mu1.0016 In1.010 -0.27516528 -0.00000621 0.00055522 0.00000000 VJTU 1 Mu1.0017 In1.010 -0.20615427 0.00054620 0.00616201 0.00000337 VJTU 1 Mu1.0018 In1.010 -0.07993067 0.00169143 0.00080744 0.00000137 VJTU 1 Mu1.0019 In1.010 -0.07794097 0.00165345 0.00076383 0.00000126 VJTU 1 Mu1.0020 In1.010 0.01973453 -0.00003970 -0.00005753 0.00000000 VJTU 1 Mu1.0021 In1.010 0.06700604 0.00029764 0.00137570 0.00000041 VJTU 1 Mu1.0001 In1.011 -0.74263502 0.00004278 0.00004181 0.00000000 VJTU 1 Mu1.0002 In1.011 -0.67583409 -0.00011245 -0.00015555 0.00000002 VJTU 1 Mu1.0003 In1.011 -0.67362401 0.00002323 0.00006445 0.00000000 VJTU 1 Mu1.0004 In1.011 -0.67200287 0.00021174 0.00024779 0.00000005 VJTU 1 Mu1.0005 In1.011 -0.44797027 0.00005255 0.00007098 0.00000000 VJTU 1 Mu1.0006 In1.011 -0.44773521 0.00003576 0.00005091 0.00000000 VJTU 1 Mu1.0007 In1.011 -0.44611407 -0.00006056 -0.00008761 0.00000001 VJTU 1 Mu1.0008 In1.011 -0.40046370 -0.00006377 -0.00009351 0.00000001 VJTU 1 Mu1.0009 In1.011 -0.39884257 0.00000814 0.00000427 0.00000000 VJTU 1 Mu1.0010 In1.011 -0.39858773 0.00006060 0.00008497 0.00000001 VJTU 1 Mu1.0011 In1.011 -0.37919942 -0.00002329 -0.00006133 0.00000000 VJTU 1 Mu1.0012 In1.011 -0.37710307 0.00002051 0.00005695 0.00000000 VJTU 1 Mu1.0013 In1.011 -0.32983156 0.00016734 0.00026057 0.00000004 VJTU 1 Mu1.0014 In1.011 -0.32981688 0.00014100 0.00022331 0.00000003 VJTU 1 Mu1.0015 In1.011 -0.30079851 0.00000400 -0.00054047 0.00000000 VJTU 1 Mu1.0016 In1.011 -0.29917737 0.00000048 -0.00110679 0.00000000 VJTU 1 Mu1.0017 In1.011 -0.23016636 -0.00000873 -0.00025566 0.00000000 VJTU 1 Mu1.0018 In1.011 -0.10394276 -0.00047019 -0.00031998 0.00000015 VJTU 1 Mu1.0019 In1.011 -0.10195306 0.00040107 0.00026967 0.00000011 VJTU 1 Mu1.0020 In1.011 -0.00427756 0.00000654 0.00000021 0.00000000 VJTU 1 Mu1.0021 In1.011 0.04299394 -0.00000474 -0.00001414 0.00000000 VJTU 1 Mu1.0001 In1.012 -0.80807765 -0.00086802 -0.00084631 0.00000073 VJTU 1 Mu1.0002 In1.012 -0.74127672 -0.00024627 -0.00025454 0.00000006 VJTU 1 Mu1.0003 In1.012 -0.73906664 -0.00340012 -0.00335551 0.00001141 VJTU 1 Mu1.0004 In1.012 -0.73744551 0.00596273 0.00587447 0.00003503 VJTU 1 Mu1.0005 In1.012 -0.51341290 0.00002607 0.00002765 0.00000000 VJTU 1 Mu1.0006 In1.012 -0.51317784 -0.00054085 -0.00072312 0.00000039 VJTU 1 Mu1.0007 In1.012 -0.51155670 -0.00094630 -0.00126868 0.00000120 VJTU 1 Mu1.0008 In1.012 -0.46590634 0.00012316 0.00012738 0.00000002 VJTU 1 Mu1.0009 In1.012 -0.46428520 0.00021349 0.00025592 0.00000005 VJTU 1 Mu1.0010 In1.012 -0.46403036 0.00000133 -0.00001265 0.00000000 VJTU 1 Mu1.0011 In1.012 -0.44464205 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0.00007259 0.00000000 VJTU 2 Mu2.0022 In2.009 -0.23072952 0.00002310 0.00002971 0.00000000 VJTU 2 Mu2.0023 In2.009 -0.18044686 -0.00001569 0.00010798 0.00000000 VJTU 2 Mu2.0024 In2.009 -0.13106433 -0.00000368 0.00003619 0.00000000 VJTIM 1 Mu1.0003 In1.004 In1.003 4.20678564 0.11780018 -0.02811604 -0.00331208 VJTIM 1 Mu1.0004 In1.004 In1.003 4.21016999 -0.11064495 0.02639474 -0.00292044 VJTIM 1 Mu1.0001 In1.009 In1.007 0.14364027 0.00001981 -0.00001616 0.00000000 VJTIM 1 Mu1.0002 In1.009 In1.007 0.20824568 -0.00001528 0.00001725 0.00000000 VJTIM 1 Mu1.0003 In1.009 In1.007 0.21067861 -0.00004002 0.00004618 0.00000000 VJTIM 1 Mu1.0004 In1.009 In1.007 0.21406296 0.00008736 -0.00010047 -0.00000001 VJTIM 1 Mu1.0001 In1.009 In1.008 0.12664863 -0.00021784 0.00015122 -0.00000003 VJTIM 1 Mu1.0002 In1.009 In1.008 0.19125403 0.00017681 -0.00018819 -0.00000003 VJTIM 1 Mu1.0003 In1.009 In1.008 0.19368696 0.00034524 -0.00036543 -0.00000013 VJTIM 1 Mu1.0004 In1.009 In1.008 0.19707131 -0.00080777 0.00085356 -0.00000069 VJTIM 1 Mu1.0001 In1.010 In1.007 0.08533071 0.00024408 -0.00011494 -0.00000003 VJTIM 1 Mu1.0002 In1.010 In1.007 0.14993611 -0.00011090 0.00010358 -0.00000001 VJTIM 1 Mu1.0003 In1.010 In1.007 0.15236904 -0.00013110 0.00011432 -0.00000001 VJTIM 1 Mu1.0004 In1.010 In1.007 0.15575340 0.00043237 -0.00033604 -0.00000015 VJTIM 1 Mu1.0001 In1.010 In1.008 0.06833906 0.00003927 -0.00001568 0.00000000 VJTIM 1 Mu1.0002 In1.010 In1.008 0.13294446 0.00003179 -0.00001814 0.00000000 VJTIM 1 Mu1.0003 In1.010 In1.008 0.13537740 -0.00048659 0.00038692 -0.00000019 VJTIM 1 Mu1.0004 In1.010 In1.008 0.13876175 0.00006042 -0.00004412 0.00000000 VJTIM 1 Mu1.0001 In1.010 In1.009 -0.49590009 -0.00110007 -0.00111651 0.00000123 VJTIM 1 Mu1.0002 In1.010 In1.009 -0.43129469 0.00035618 0.00043958 0.00000016 VJTIM 1 Mu1.0003 In1.010 In1.009 -0.42886176 0.00090085 0.00099607 0.00000090 VJTIM 1 Mu1.0004 In1.010 In1.009 -0.42547740 -0.00296212 -0.00307649 0.00000911 VJTIM 1 Mu1.0005 In1.010 In1.009 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0.00003592 0.00000000 VJTIM 1 Mu1.0007 In1.011 In1.009 -0.22360730 -0.00000412 0.00000558 0.00000000 VJTIM 1 Mu1.0008 In1.011 In1.009 -0.17969581 -0.00004571 0.00001860 0.00000000 VJTIM 1 Mu1.0009 In1.011 In1.009 -0.17806043 0.00006529 -0.00000428 0.00000000 VJTIM 1 Mu1.0010 In1.011 In1.009 -0.17631146 -0.00001493 -0.00000674 0.00000000 VJTIM 1 Mu1.0011 In1.011 In1.009 -0.15867211 0.00029104 0.00025356 0.00000007 VJTIM 1 Mu1.0012 In1.011 In1.009 -0.15656896 -0.00029423 -0.00025540 0.00000008 VJTIM 1 Mu1.0013 In1.011 In1.009 -0.10928958 -0.00095616 -0.00059602 0.00000057 VJTIM 1 Mu1.0014 In1.011 In1.009 -0.10927313 -0.00102917 -0.00064192 0.00000066 VJTIM 1 Mu1.0015 In1.011 In1.009 0.11660907 0.00024817 -0.00015596 -0.00000004 VJTIM 1 Mu1.0016 In1.011 In1.009 0.11857424 -0.00021666 0.00013896 -0.00000003 VJTIM 1 Mu1.0001 In1.011 In1.010 -0.57822175 -0.00101381 -0.00104230 0.00000106 VJTIM 1 Mu1.0002 In1.011 In1.010 -0.51361635 0.00048171 0.00055161 0.00000027 VJTIM 1 Mu1.0003 In1.011 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0.00000000 VJTIM 1 Mu1.0008 In1.012 In1.010 -0.30344801 0.00002013 0.00004634 0.00000000 VJTIM 1 Mu1.0009 In1.012 In1.010 -0.30181262 -0.00007645 -0.00012060 0.00000001 VJTIM 1 Mu1.0010 In1.012 In1.010 -0.30006366 0.00016469 0.00016273 0.00000003 VJTIM 1 Mu1.0011 In1.012 In1.010 -0.28242431 -0.00025573 -0.00027225 0.00000007 VJTIM 1 Mu1.0012 In1.012 In1.010 -0.28032116 -0.00003685 0.00006087 0.00000000 VJTIM 1 Mu1.0013 In1.012 In1.010 -0.23304178 -0.00000994 -0.00000193 0.00000000 VJTIM 1 Mu1.0014 In1.012 In1.010 -0.23302533 -0.00002427 -0.00031284 0.00000001 VJTIM 1 Mu1.0015 In1.012 In1.010 -0.00714313 0.00068860 0.00002835 0.00000002 VJTIM 1 Mu1.0016 In1.012 In1.010 -0.00517796 0.00016926 0.00000473 0.00000000 VJTIM 1 Mu1.0001 In1.012 In1.011 -0.66767648 0.00067088 0.00059790 0.00000040 VJTIM 1 Mu1.0002 In1.012 In1.011 -0.60307107 0.00011615 0.00008598 0.00000001 VJTIM 1 Mu1.0003 In1.012 In1.011 -0.60063814 0.00048651 0.00043040 0.00000021 VJTIM 1 Mu1.0004 In1.012 In1.011 -0.59725379 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Mu1.0001 In1.013 In1.007 -0.02017890 -0.00002194 -0.00000221 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.007 0.04442650 0.00022845 -0.00005669 -0.00000001 VJTIM 1 Mu1.0003 In1.013 In1.007 0.04685943 -0.00028512 0.00007163 -0.00000002 VJTIM 1 Mu1.0004 In1.013 In1.007 0.05024378 0.00016270 -0.00004529 -0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.007 0.27229032 -0.00005637 0.00005961 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.007 0.27274163 -0.00000662 -0.00000613 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.007 0.27612598 0.00002099 -0.00001792 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.008 -0.03717055 -0.00002118 -0.00000568 0.00000000 VJTIM 1 Mu1.0002 In1.013 In1.008 0.02743485 0.00005616 -0.00000143 0.00000000 VJTIM 1 Mu1.0003 In1.013 In1.008 0.02986778 0.00031408 -0.00004738 -0.00000001 VJTIM 1 Mu1.0004 In1.013 In1.008 0.03325214 -0.00095292 0.00018062 -0.00000017 VJTIM 1 Mu1.0005 In1.013 In1.008 0.25529867 0.00013700 -0.00012746 -0.00000002 VJTIM 1 Mu1.0006 In1.013 In1.008 0.25574998 0.00017300 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In1.009 -0.23806648 0.00024926 0.00031596 0.00000008 VJTIM 1 Mu1.0013 In1.013 In1.009 -0.19078710 0.00109797 0.00104400 0.00000115 VJTIM 1 Mu1.0014 In1.013 In1.009 -0.19077065 0.00142867 0.00136151 0.00000195 VJTIM 1 Mu1.0015 In1.013 In1.009 0.03511155 -0.00028825 0.00006232 -0.00000002 VJTIM 1 Mu1.0016 In1.013 In1.009 0.03707672 0.00013539 -0.00003107 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.010 -0.65971927 0.00088174 0.00090819 0.00000080 VJTIM 1 Mu1.0002 In1.013 In1.010 -0.59511387 -0.00041747 -0.00035807 0.00000015 VJTIM 1 Mu1.0003 In1.013 In1.010 -0.59268093 -0.00192862 -0.00190901 0.00000368 VJTIM 1 Mu1.0004 In1.013 In1.010 -0.58929658 0.00403709 0.00417853 0.00001687 VJTIM 1 Mu1.0005 In1.013 In1.010 -0.36725005 0.00001826 -0.00001706 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.010 -0.36679874 0.00007432 0.00005298 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.010 -0.36341439 -0.00021974 -0.00024340 0.00000005 VJTIM 1 Mu1.0008 In1.013 In1.010 -0.31950290 0.00012538 0.00011687 0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.010 -0.31786751 0.00017033 0.00016516 0.00000003 VJTIM 1 Mu1.0010 In1.013 In1.010 -0.31611855 -0.00011966 -0.00009005 0.00000001 VJTIM 1 Mu1.0011 In1.013 In1.010 -0.29847920 -0.00020384 -0.00029122 0.00000006 VJTIM 1 Mu1.0012 In1.013 In1.010 -0.29637605 -0.00020965 -0.00032984 0.00000007 VJTIM 1 Mu1.0013 In1.013 In1.010 -0.24909666 0.00097518 0.00103355 0.00000101 VJTIM 1 Mu1.0014 In1.013 In1.010 -0.24908021 -0.00119905 -0.00127056 0.00000152 VJTIM 1 Mu1.0015 In1.013 In1.010 -0.02319802 0.00028132 0.00003519 0.00000001 VJTIM 1 Mu1.0016 In1.013 In1.010 -0.02123284 0.00030731 0.00003553 0.00000001 VJTIM 1 Mu1.0001 In1.013 In1.011 -0.68373136 -0.00013958 -0.00012671 0.00000002 VJTIM 1 Mu1.0002 In1.013 In1.011 -0.61912596 0.00017360 0.00020544 0.00000004 VJTIM 1 Mu1.0003 In1.013 In1.011 -0.61669303 -0.00023940 -0.00026810 0.00000006 VJTIM 1 Mu1.0004 In1.013 In1.011 -0.61330868 0.00009812 0.00009339 0.00000001 VJTIM 1 Mu1.0005 In1.013 In1.011 -0.39126214 0.00004445 0.00000632 0.00000000 VJTIM 1 Mu1.0006 In1.013 In1.011 -0.39081083 -0.00003092 0.00002131 0.00000000 VJTIM 1 Mu1.0007 In1.013 In1.011 -0.38742648 0.00001254 0.00001924 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.011 -0.34351499 0.00009428 0.00009433 0.00000001 VJTIM 1 Mu1.0009 In1.013 In1.011 -0.34187960 -0.00013915 -0.00015299 0.00000002 VJTIM 1 Mu1.0010 In1.013 In1.011 -0.34013064 -0.00000005 0.00000316 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.011 -0.32249129 0.00032752 0.00035803 0.00000012 VJTIM 1 Mu1.0012 In1.013 In1.011 -0.32038814 -0.00034323 -0.00037201 0.00000013 VJTIM 1 Mu1.0013 In1.013 In1.011 -0.27310876 -0.00061281 -0.00068975 0.00000042 VJTIM 1 Mu1.0014 In1.013 In1.011 -0.27309231 -0.00071129 -0.00079769 0.00000057 VJTIM 1 Mu1.0015 In1.013 In1.011 -0.04721011 0.00011500 0.00003346 0.00000000 VJTIM 1 Mu1.0016 In1.013 In1.011 -0.04524494 -0.00005226 -0.00001460 0.00000000 VJTIM 1 Mu1.0001 In1.013 In1.012 -0.74917400 0.00016643 0.00020047 0.00000003 VJTIM 1 Mu1.0002 In1.013 In1.012 -0.68456859 0.00033419 0.00041727 0.00000014 VJTIM 1 Mu1.0003 In1.013 In1.012 -0.68213566 0.00113156 0.00122099 0.00000138 VJTIM 1 Mu1.0004 In1.013 In1.012 -0.67875131 -0.00264767 -0.00273336 0.00000724 VJTIM 1 Mu1.0005 In1.013 In1.012 -0.45670477 -0.00006783 -0.00009890 0.00000001 VJTIM 1 Mu1.0006 In1.013 In1.012 -0.45625346 -0.00005487 -0.00010654 0.00000001 VJTIM 1 Mu1.0007 In1.013 In1.012 -0.45286911 -0.00009629 -0.00003472 0.00000000 VJTIM 1 Mu1.0008 In1.013 In1.012 -0.40895763 0.00004041 0.00005290 0.00000000 VJTIM 1 Mu1.0009 In1.013 In1.012 -0.40732224 0.00005779 0.00006699 0.00000000 VJTIM 1 Mu1.0010 In1.013 In1.012 -0.40557327 -0.00001319 -0.00001456 0.00000000 VJTIM 1 Mu1.0011 In1.013 In1.012 -0.38793392 -0.00030595 -0.00035203 0.00000011 VJTIM 1 Mu1.0012 In1.013 In1.012 -0.38583078 -0.00032891 -0.00037053 0.00000012 VJTIM 1 Mu1.0013 In1.013 In1.012 -0.33855139 0.00000495 0.00001750 0.00000000 VJTIM 1 Mu1.0014 In1.013 In1.012 -0.33853494 -0.00007938 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In1.008 0.00551953 -0.00003252 0.00000121 0.00000000 VJTIM 1 Mu1.0003 In1.014 In1.008 0.00795246 -0.00130447 0.00006249 -0.00000008 VJTIM 1 Mu1.0004 In1.014 In1.008 0.01133681 -0.00004896 0.00000700 0.00000000 VJTIM 1 Mu1.0005 In1.014 In1.008 0.23338335 -0.00006157 0.00003612 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.008 0.23383466 -0.00017940 0.00016559 -0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.008 0.23721901 0.00012273 -0.00010899 -0.00000001 VJTIM 1 Mu1.0008 In1.014 In1.008 0.28113049 0.00048333 -0.00050164 -0.00000024 VJTIM 1 Mu1.0009 In1.014 In1.008 0.28276588 -0.00015877 0.00016250 -0.00000003 VJTIM 1 Mu1.0010 In1.014 In1.008 0.28451484 -0.00030632 0.00027461 -0.00000008 VJTIM 1 Mu1.0001 In1.014 In1.009 -0.62332503 -0.00077860 -0.00069221 0.00000054 VJTIM 1 Mu1.0002 In1.014 In1.009 -0.55871963 -0.00063687 -0.00069274 0.00000044 VJTIM 1 Mu1.0003 In1.014 In1.009 -0.55628669 -0.00167481 -0.00174513 0.00000292 VJTIM 1 Mu1.0004 In1.014 In1.009 -0.55290234 0.00455836 0.00463373 0.00002112 VJTIM 1 Mu1.0005 In1.014 In1.009 -0.33085580 0.00014859 0.00012315 0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.009 -0.33040450 0.00014763 0.00012840 0.00000002 VJTIM 1 Mu1.0007 In1.014 In1.009 -0.32702014 -0.00000447 -0.00006596 0.00000000 VJTIM 1 Mu1.0008 In1.014 In1.009 -0.28310866 0.00003526 0.00009146 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.009 -0.28147327 -0.00005568 -0.00004272 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.009 -0.27972431 -0.00065095 -0.00083902 0.00000055 VJTIM 1 Mu1.0011 In1.014 In1.009 -0.26208496 -0.00051327 -0.00059795 0.00000031 VJTIM 1 Mu1.0012 In1.014 In1.009 -0.25998181 -0.00043200 -0.00049840 0.00000022 VJTIM 1 Mu1.0013 In1.014 In1.009 -0.21270242 0.00178326 0.00181711 0.00000324 VJTIM 1 Mu1.0014 In1.014 In1.009 -0.21268597 -0.00175208 -0.00178789 0.00000313 VJTIM 1 Mu1.0015 In1.014 In1.009 0.01319623 0.00062349 -0.00004413 -0.00000003 VJTIM 1 Mu1.0016 In1.014 In1.009 0.01516140 0.00065148 -0.00005390 -0.00000004 VJTIM 1 Mu1.0001 In1.014 In1.010 -0.68163459 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In1.014 In1.010 -0.27099554 0.00271819 0.00255299 0.00000694 VJTIM 1 Mu1.0015 In1.014 In1.010 -0.04511334 -0.00218002 -0.00054503 0.00000119 VJTIM 1 Mu1.0016 In1.014 In1.010 -0.04314817 0.00026835 0.00006080 0.00000002 VJTIM 1 Mu1.0001 In1.014 In1.011 -0.70564669 0.00062262 0.00059042 0.00000037 VJTIM 1 Mu1.0002 In1.014 In1.011 -0.64104128 0.00029976 0.00036008 0.00000011 VJTIM 1 Mu1.0003 In1.014 In1.011 -0.63860835 0.00060447 0.00069440 0.00000042 VJTIM 1 Mu1.0004 In1.014 In1.011 -0.63522400 -0.00250116 -0.00260924 0.00000653 VJTIM 1 Mu1.0005 In1.014 In1.011 -0.41317746 -0.00002299 -0.00005323 0.00000000 VJTIM 1 Mu1.0006 In1.014 In1.011 -0.41272616 0.00002033 0.00000092 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.011 -0.40934180 -0.00025607 -0.00026584 0.00000007 VJTIM 1 Mu1.0008 In1.014 In1.011 -0.36543032 -0.00000892 -0.00001769 0.00000000 VJTIM 1 Mu1.0009 In1.014 In1.011 -0.36379493 0.00004750 0.00006439 0.00000000 VJTIM 1 Mu1.0010 In1.014 In1.011 -0.36204597 0.00047834 0.00064038 0.00000031 VJTIM 1 Mu1.0011 In1.014 In1.011 -0.34440662 0.00020913 0.00023105 0.00000005 VJTIM 1 Mu1.0012 In1.014 In1.011 -0.34230347 0.00016014 0.00018163 0.00000003 VJTIM 1 Mu1.0013 In1.014 In1.011 -0.29502408 -0.00059233 -0.00067948 0.00000040 VJTIM 1 Mu1.0014 In1.014 In1.011 -0.29500763 0.00050412 0.00059726 0.00000030 VJTIM 1 Mu1.0015 In1.014 In1.011 -0.06912543 -0.00012775 -0.00004926 0.00000001 VJTIM 1 Mu1.0016 In1.014 In1.011 -0.06716026 -0.00015224 -0.00005834 0.00000001 VJTIM 1 Mu1.0001 In1.014 In1.012 -0.77108932 0.00020792 0.00020705 0.00000004 VJTIM 1 Mu1.0002 In1.014 In1.012 -0.70648392 0.00013557 0.00015109 0.00000002 VJTIM 1 Mu1.0003 In1.014 In1.012 -0.70405098 -0.00187016 -0.00166337 0.00000311 VJTIM 1 Mu1.0004 In1.014 In1.012 -0.70066663 -0.00065645 -0.00062667 0.00000041 VJTIM 1 Mu1.0005 In1.014 In1.012 -0.47862010 -0.00008841 -0.00011845 0.00000001 VJTIM 1 Mu1.0006 In1.014 In1.012 -0.47816879 0.00014782 0.00018710 0.00000003 VJTIM 1 Mu1.0007 In1.014 In1.012 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VJTIM 1 Mu1.0004 In1.014 In1.013 -0.71672152 0.00156551 0.00150915 0.00000236 VJTIM 1 Mu1.0005 In1.014 In1.013 -0.49467498 0.00015243 0.00012580 0.00000002 VJTIM 1 Mu1.0006 In1.014 In1.013 -0.49422367 0.00010613 0.00004528 0.00000000 VJTIM 1 Mu1.0007 In1.014 In1.013 -0.49083932 0.00009500 0.00022348 0.00000002 VJTIM 1 Mu1.0008 In1.014 In1.013 -0.44692784 -0.00012587 -0.00008379 0.00000001 VJTIM 1 Mu1.0009 In1.014 In1.013 -0.44529245 -0.00015566 -0.00015501 0.00000002 VJTIM 1 Mu1.0010 In1.014 In1.013 -0.44354349 0.00006046 -0.00003414 0.00000000 VJTIM 1 Mu1.0011 In1.014 In1.013 -0.42590414 0.00030188 0.00034695 0.00000010 VJTIM 1 Mu1.0012 In1.014 In1.013 -0.42380099 0.00025913 0.00025991 0.00000007 VJTIM 1 Mu1.0013 In1.014 In1.013 -0.37652160 -0.00056384 -0.00069001 0.00000039 VJTIM 1 Mu1.0014 In1.014 In1.013 -0.37650515 0.00056012 0.00063303 0.00000035 VJTIM 1 Mu1.0015 In1.014 In1.013 -0.15062295 -0.00015399 -0.00011173 0.00000002 VJTIM 1 Mu1.0016 In1.014 In1.013 -0.14865778 -0.00015175 -0.00010914 0.00000002 VJTIM 1 Mu1.0001 In1.015 In1.007 -0.06177935 0.00034497 0.00011350 0.00000004 VJTIM 1 Mu1.0002 In1.015 In1.007 0.00282605 -0.00035979 0.00000553 0.00000000 VJTIM 1 Mu1.0003 In1.015 In1.007 0.00525898 -0.00043145 0.00001165 -0.00000001 VJTIM 1 Mu1.0004 In1.015 In1.007 0.00864333 0.00038354 -0.00001786 -0.00000001 VJTIM 1 Mu1.0005 In1.015 In1.007 0.23068987 -0.00008656 0.00008110 -0.00000001 VJTIM 1 Mu1.0006 In1.015 In1.007 0.23114118 -0.00014928 0.00014068 -0.00000002 VJTIM 1 Mu1.0007 In1.015 In1.007 0.23452553 0.00034368 -0.00033752 -0.00000012 VJTIM 1 Mu1.0008 In1.015 In1.007 0.27843702 0.00059133 -0.00059663 -0.00000035 VJTIM 1 Mu1.0009 In1.015 In1.007 0.28007241 0.00037471 -0.00038619 -0.00000014 VJTIM 1 Mu1.0010 In1.015 In1.007 0.28182137 -0.00035057 0.00037774 -0.00000013 VJTIM 1 Mu1.0011 In1.015 In1.007 0.29946072 0.00026426 -0.00027504 -0.00000007 VJTIM 1 Mu1.0001 In1.015 In1.008 -0.07877100 0.00013552 0.00005352 0.00000001 VJTIM 1 Mu1.0002 In1.015 In1.008 -0.01416560 -0.00039689 -0.00003178 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.008 -0.01173267 -0.00112894 -0.00008505 0.00000010 VJTIM 1 Mu1.0004 In1.015 In1.008 -0.00834831 -0.00057274 -0.00002863 0.00000002 VJTIM 1 Mu1.0005 In1.015 In1.008 0.21369822 -0.00001692 0.00002209 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.008 0.21414953 0.00012051 -0.00011237 -0.00000001 VJTIM 1 Mu1.0007 In1.015 In1.008 0.21753388 0.00005734 -0.00005118 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.008 0.26144537 -0.00022015 0.00021287 -0.00000005 VJTIM 1 Mu1.0009 In1.015 In1.008 0.26308076 0.00033908 -0.00033552 -0.00000011 VJTIM 1 Mu1.0010 In1.015 In1.008 0.26482972 0.00019036 -0.00018689 -0.00000004 VJTIM 1 Mu1.0011 In1.015 In1.008 0.28246907 0.00026863 -0.00028034 -0.00000008 VJTIM 1 Mu1.0012 In1.015 In1.008 0.28457222 0.00019616 -0.00027393 -0.00000005 VJTIM 1 Mu1.0001 In1.015 In1.009 -0.64301015 -0.00203243 -0.00185824 0.00000378 VJTIM 1 Mu1.0002 In1.015 In1.009 -0.57840475 0.00111870 0.00113296 0.00000127 VJTIM 1 Mu1.0003 In1.015 In1.009 -0.57597182 0.00154393 0.00153984 0.00000238 VJTIM 1 Mu1.0004 In1.015 In1.009 -0.57258747 -0.00162215 -0.00154224 0.00000250 VJTIM 1 Mu1.0005 In1.015 In1.009 -0.35054093 0.00005941 0.00006965 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.009 -0.35008962 0.00000488 0.00000844 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.009 -0.34670527 0.00012260 0.00005105 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.009 -0.30279378 -0.00063799 -0.00071409 0.00000046 VJTIM 1 Mu1.0009 In1.015 In1.009 -0.30115839 -0.00053166 -0.00059365 0.00000032 VJTIM 1 Mu1.0010 In1.015 In1.009 -0.29940943 0.00021559 0.00024253 0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.009 -0.28177008 -0.00061177 -0.00064589 0.00000040 VJTIM 1 Mu1.0012 In1.015 In1.009 -0.27966693 -0.00042277 -0.00044748 0.00000019 VJTIM 1 Mu1.0013 In1.015 In1.009 -0.23238755 -0.00017454 -0.00014761 0.00000003 VJTIM 1 Mu1.0014 In1.015 In1.009 -0.23237110 0.00089021 0.00092254 0.00000082 VJTIM 1 Mu1.0015 In1.015 In1.009 -0.00648890 0.00028809 0.00001179 0.00000000 VJTIM 1 Mu1.0016 In1.015 In1.009 -0.00452373 0.00038096 0.00001046 0.00000000 VJTIM 1 Mu1.0001 In1.015 In1.010 -0.70131972 -0.00038329 -0.00030535 0.00000012 VJTIM 1 Mu1.0002 In1.015 In1.010 -0.63671432 0.00095464 0.00094375 0.00000090 VJTIM 1 Mu1.0003 In1.015 In1.010 -0.63428138 0.00398770 0.00406457 0.00001621 VJTIM 1 Mu1.0004 In1.015 In1.010 -0.63089703 0.00227866 0.00225865 0.00000515 VJTIM 1 Mu1.0005 In1.015 In1.010 -0.40885050 0.00003891 0.00004957 0.00000000 VJTIM 1 Mu1.0006 In1.015 In1.010 -0.40839919 -0.00021315 -0.00032908 0.00000007 VJTIM 1 Mu1.0007 In1.015 In1.010 -0.40501484 0.00008465 0.00003866 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.010 -0.36110335 0.00022958 0.00042783 0.00000010 VJTIM 1 Mu1.0009 In1.015 In1.010 -0.35946796 -0.00048173 -0.00054580 0.00000026 VJTIM 1 Mu1.0010 In1.015 In1.010 -0.35771900 -0.00004585 -0.00000032 0.00000000 VJTIM 1 Mu1.0011 In1.015 In1.010 -0.34007965 -0.00050255 -0.00056215 0.00000028 VJTIM 1 Mu1.0012 In1.015 In1.010 -0.33797650 -0.00008122 0.00020122 -0.00000002 VJTIM 1 Mu1.0013 In1.015 In1.010 -0.29069711 -0.00012507 -0.00011890 0.00000001 VJTIM 1 Mu1.0014 In1.015 In1.010 -0.29068066 -0.00060391 -0.00026952 0.00000016 VJTIM 1 Mu1.0015 In1.015 In1.010 -0.06479847 0.00337718 0.00120821 0.00000408 VJTIM 1 Mu1.0016 In1.015 In1.010 -0.06283329 0.00044891 0.00014991 0.00000007 VJTIM 1 Mu1.0001 In1.015 In1.011 -0.72533181 0.00187127 0.00172088 0.00000322 VJTIM 1 Mu1.0002 In1.015 In1.011 -0.66072641 0.00016332 0.00014771 0.00000002 VJTIM 1 Mu1.0003 In1.015 In1.011 -0.65829348 -0.00025027 -0.00026563 0.00000007 VJTIM 1 Mu1.0004 In1.015 In1.011 -0.65490913 0.00080120 0.00079042 0.00000063 VJTIM 1 Mu1.0005 In1.015 In1.011 -0.43286259 -0.00029024 -0.00033422 0.00000010 VJTIM 1 Mu1.0006 In1.015 In1.011 -0.43241128 -0.00029066 -0.00033143 0.00000010 VJTIM 1 Mu1.0007 In1.015 In1.011 -0.42902693 -0.00009277 -0.00001305 0.00000000 VJTIM 1 Mu1.0008 In1.015 In1.011 -0.38511544 0.00055379 0.00061601 0.00000034 VJTIM 1 Mu1.0009 In1.015 In1.011 -0.38348005 0.00046882 0.00052450 0.00000025 VJTIM 1 Mu1.0010 In1.015 In1.011 -0.38173109 -0.00019032 -0.00028275 0.00000005 VJTIM 1 Mu1.0011 In1.015 In1.011 -0.36409174 -0.00000362 -0.00000792 0.00000000 VJTIM 1 Mu1.0012 In1.015 In1.011 -0.36198859 -0.00010314 -0.00013451 0.00000001 VJTIM 1 Mu1.0013 In1.015 In1.011 -0.31470921 -0.00018079 -0.00020781 0.00000004 VJTIM 1 Mu1.0014 In1.015 In1.011 -0.31469276 -0.00001377 -0.00004155 0.00000000 VJTIM 1 Mu1.0015 In1.015 In1.011 -0.08881056 -0.00043200 -0.00020497 0.00000009 VJTIM 1 Mu1.0016 In1.015 In1.011 -0.08684539 -0.00045602 -0.00020810 0.00000009 VJTIM 1 Mu1.0001 In1.015 In1.012 -0.79077445 -0.00021399 -0.00013810 0.00000003 VJTIM 1 Mu1.0002 In1.015 In1.012 -0.72616904 -0.00010904 -0.00007190 0.00000001 VJTIM 1 Mu1.0003 In1.015 In1.012 -0.72373611 -0.00571555 -0.00525198 0.00003002 VJTIM 1 Mu1.0004 In1.015 In1.012 -0.72035176 -0.00201633 -0.00186621 0.00000376 VJTIM 1 Mu1.0005 In1.015 In1.012 -0.49830522 0.00013666 0.00011043 0.00000002 VJTIM 1 Mu1.0006 In1.015 In1.012 -0.49785391 -0.00001409 0.00001137 0.00000000 VJTIM 1 Mu1.0007 In1.015 In1.012 -0.49446956 0.00008748 0.00007252 0.00000001 VJTIM 1 Mu1.0008 In1.015 In1.012 -0.45055808 -0.00000992 0.00007891 0.00000000 VJTIM 1 Mu1.0009 In1.015 In1.012 -0.44892269 -0.00005843 -0.00008505 0.00000000 VJTIM 1 Mu1.0010 In1.015 In1.012 -0.44717372 0.00014011 0.00016558 0.00000002 VJTIM 1 Mu1.0011 In1.015 In1.012 -0.42953437 -0.00009343 -0.00011285 0.00000001 VJTIM 1 Mu1.0012 In1.015 In1.012 -0.42743123 0.00007487 -0.00036316 -0.00000003 VJTIM 1 Mu1.0013 In1.015 In1.012 -0.38015184 0.00000422 0.00000291 0.00000000 VJTIM 1 Mu1.0014 In1.015 In1.012 -0.38013539 0.00019115 -0.00019117 -0.00000004 VJTIM 1 Mu1.0015 In1.015 In1.012 -0.15425319 0.00076757 0.00058095 0.00000045 VJTIM 1 Mu1.0016 In1.015 In1.012 -0.15228802 0.00010890 0.00007434 0.00000001 VJTIM 1 Mu1.0001 In1.015 In1.013 -0.80682933 -0.00220424 -0.00185677 0.00000409 VJTIM 1 Mu1.0002 In1.015 In1.013 -0.74222393 -0.00092953 -0.00080426 0.00000075 VJTIM 1 Mu1.0003 In1.015 In1.013 -0.73979100 -0.00029860 -0.00020175 0.00000006 VJTIM 1 Mu1.0004 In1.015 In1.013 -0.73640665 -0.00061754 -0.00065332 0.00000040 VJTIM 1 Mu1.0005 In1.015 In1.013 -0.51436011 0.00025564 0.00027259 0.00000007 VJTIM 1 Mu1.0006 In1.015 In1.013 -0.51390880 0.00024987 0.00032011 0.00000008 VJTIM 1 Mu1.0007 In1.015 In1.013 -0.51052445 0.00022653 0.00008389 0.00000002 VJTIM 1 Mu1.0008 In1.015 In1.013 -0.46661296 -0.00018514 -0.00023797 0.00000004 VJTIM 1 Mu1.0009 In1.015 In1.013 -0.46497757 -0.00012865 -0.00015075 0.00000002 VJTIM 1 Mu1.0010 In1.015 In1.013 -0.46322861 0.00006923 0.00016869 0.00000001 VJTIM 1 Mu1.0011 In1.015 In1.013 -0.44558926 0.00048897 0.00053860 0.00000026 VJTIM 1 Mu1.0012 In1.015 In1.013 -0.44348611 0.00037270 0.00047299 0.00000018 VJTIM 1 Mu1.0013 In1.015 In1.013 -0.39620673 0.00030006 0.00032822 0.00000010 VJTIM 1 Mu1.0014 In1.015 In1.013 -0.39619028 -0.00063436 -0.00068840 0.00000044 VJTIM 1 Mu1.0015 In1.015 In1.013 -0.17030808 0.00037564 0.00029347 0.00000011 VJTIM 1 Mu1.0016 In1.015 In1.013 -0.16834290 0.00024092 0.00018012 0.00000004 VJTIM 1 Mu1.0001 In1.015 In1.014 -0.82874466 -0.00079225 -0.00055800 0.00000044 VJTIM 1 Mu1.0002 In1.015 In1.014 -0.76413925 -0.00114692 -0.00103732 0.00000119 VJTIM 1 Mu1.0003 In1.015 In1.014 -0.76170632 -0.00550818 -0.00505697 0.00002785 VJTIM 1 Mu1.0004 In1.015 In1.014 -0.75832197 -0.00211926 -0.00193847 0.00000411 VJTIM 1 Mu1.0005 In1.015 In1.014 -0.53627543 0.00043510 0.00046735 0.00000020 VJTIM 1 Mu1.0006 In1.015 In1.014 -0.53582412 -0.00036949 -0.00048275 0.00000018 VJTIM 1 Mu1.0007 In1.015 In1.014 -0.53243977 0.00046209 0.00039147 0.00000018 VJTIM 1 Mu1.0008 In1.015 In1.014 -0.48852829 0.00026459 0.00046219 0.00000012 VJTIM 1 Mu1.0009 In1.015 In1.014 -0.48689290 -0.00057729 -0.00062898 0.00000036 VJTIM 1 Mu1.0010 In1.015 In1.014 -0.48514394 0.00028733 0.00041979 0.00000012 VJTIM 1 Mu1.0011 In1.015 In1.014 -0.46750459 0.00050927 0.00053517 0.00000027 VJTIM 1 Mu1.0012 In1.015 In1.014 -0.46540144 0.00026993 -0.00001137 0.00000000 VJTIM 1 Mu1.0013 In1.015 In1.014 -0.41812205 0.00046116 0.00051996 0.00000024 VJTIM 1 Mu1.0014 In1.015 In1.014 -0.41810560 0.00036165 0.00033234 0.00000012 VJTIM 1 Mu1.0015 In1.015 In1.014 -0.19222340 0.00159245 0.00143578 0.00000229 VJTIM 1 Mu1.0016 In1.015 In1.014 -0.19025823 0.00057073 0.00046849 0.00000027 VJTIM 1 Mu1.0001 In1.016 In1.007 -0.08236650 -0.00012211 -0.00005117 0.00000001 VJTIM 1 Mu1.0002 In1.016 In1.007 -0.01776110 0.00033840 0.00003361 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.007 -0.01532816 -0.00016351 -0.00001513 0.00000000 VJTIM 1 Mu1.0004 In1.016 In1.007 -0.01194381 0.00010693 0.00000819 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.007 0.21010272 -0.00001904 0.00002808 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.007 0.21055403 0.00008218 -0.00007709 -0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.007 0.21393838 -0.00004366 0.00003956 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.007 0.25784987 0.00006988 -0.00005342 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.007 0.25948526 -0.00024941 0.00021910 -0.00000005 VJTIM 1 Mu1.0010 In1.016 In1.007 0.26123422 -0.00010495 0.00012477 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.007 0.27887357 0.00022293 -0.00022264 -0.00000005 VJTIM 1 Mu1.0012 In1.016 In1.007 0.28097672 -0.00052424 0.00052084 -0.00000027 VJTIM 1 Mu1.0001 In1.016 In1.008 -0.09935815 -0.00019326 -0.00011115 0.00000002 VJTIM 1 Mu1.0002 In1.016 In1.008 -0.03475274 0.00027505 0.00004806 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.008 -0.03231981 0.00092093 0.00017746 0.00000016 VJTIM 1 Mu1.0004 In1.016 In1.008 -0.02893546 -0.00131270 -0.00022625 0.00000030 VJTIM 1 Mu1.0005 In1.016 In1.008 0.19311108 0.00012643 -0.00011020 -0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.008 0.19356239 0.00012966 -0.00011589 -0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.008 0.19694674 -0.00010624 0.00010259 -0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.008 0.24085822 -0.00023720 0.00023996 -0.00000006 VJTIM 1 Mu1.0009 In1.016 In1.008 0.24249361 -0.00032930 0.00031584 -0.00000010 VJTIM 1 Mu1.0010 In1.016 In1.008 0.24424257 0.00026796 -0.00027165 -0.00000007 VJTIM 1 Mu1.0011 In1.016 In1.008 0.26188192 0.00026237 -0.00026491 -0.00000007 VJTIM 1 Mu1.0012 In1.016 In1.008 0.26398507 0.00019618 -0.00018697 -0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.009 -0.66359730 0.00080036 0.00071842 0.00000057 VJTIM 1 Mu1.0002 In1.016 In1.009 -0.59899190 -0.00099527 -0.00100050 0.00000100 VJTIM 1 Mu1.0003 In1.016 In1.009 -0.59655896 0.00027665 0.00028682 0.00000008 VJTIM 1 Mu1.0004 In1.016 In1.009 -0.59317461 -0.00003041 -0.00005505 0.00000000 VJTIM 1 Mu1.0005 In1.016 In1.009 -0.37112808 -0.00000618 0.00004518 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.009 -0.37067677 -0.00005710 -0.00010795 0.00000001 VJTIM 1 Mu1.0007 In1.016 In1.009 -0.36729242 -0.00007003 -0.00007028 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.009 -0.32338093 0.00019556 0.00017219 0.00000003 VJTIM 1 Mu1.0009 In1.016 In1.009 -0.32174554 0.00022083 0.00028062 0.00000006 VJTIM 1 Mu1.0010 In1.016 In1.009 -0.31999658 -0.00003897 -0.00000544 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.009 -0.30235723 -0.00027366 -0.00033470 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.009 -0.30025408 0.00089285 0.00094451 0.00000084 VJTIM 1 Mu1.0013 In1.016 In1.009 -0.25297469 0.00188506 0.00208489 0.00000393 VJTIM 1 Mu1.0014 In1.016 In1.009 -0.25295824 0.00164169 0.00184340 0.00000303 VJTIM 1 Mu1.0015 In1.016 In1.009 -0.02707605 -0.00058946 -0.00008258 0.00000005 VJTIM 1 Mu1.0016 In1.016 In1.009 -0.02511087 0.00017165 0.00003062 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.010 -0.72190687 0.00181210 0.00171809 0.00000311 VJTIM 1 Mu1.0002 In1.016 In1.010 -0.65730146 -0.00099835 -0.00093406 0.00000093 VJTIM 1 Mu1.0003 In1.016 In1.010 -0.65486853 -0.00419020 -0.00412327 0.00001728 VJTIM 1 Mu1.0004 In1.016 In1.010 -0.65148418 0.00572218 0.00570704 0.00003266 VJTIM 1 Mu1.0005 In1.016 In1.010 -0.42943764 0.00003559 -0.00001298 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.010 -0.42898633 0.00022292 0.00018109 0.00000004 VJTIM 1 Mu1.0007 In1.016 In1.010 -0.42560198 -0.00053197 -0.00047622 0.00000025 VJTIM 1 Mu1.0008 In1.016 In1.010 -0.38169050 0.00007476 0.00006495 0.00000000 VJTIM 1 Mu1.0009 In1.016 In1.010 -0.38005511 0.00033282 0.00038173 0.00000013 VJTIM 1 Mu1.0010 In1.016 In1.010 -0.37830615 -0.00008177 0.00009669 -0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.010 -0.36066679 -0.00029736 -0.00037698 0.00000011 VJTIM 1 Mu1.0012 In1.016 In1.010 -0.35856365 -0.00053091 -0.00063964 0.00000034 VJTIM 1 Mu1.0013 In1.016 In1.010 -0.31128426 0.00164357 0.00189698 0.00000312 VJTIM 1 Mu1.0014 In1.016 In1.010 -0.31126781 -0.00132888 -0.00138649 0.00000184 VJTIM 1 Mu1.0015 In1.016 In1.010 -0.08538561 -0.00019529 -0.00011879 0.00000002 VJTIM 1 Mu1.0016 In1.016 In1.010 -0.08342044 0.00019681 0.00007044 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.011 -0.74591896 -0.00080427 -0.00072607 0.00000058 VJTIM 1 Mu1.0002 In1.016 In1.011 -0.68131356 0.00007972 0.00011216 0.00000001 VJTIM 1 Mu1.0003 In1.016 In1.011 -0.67888062 -0.00010105 -0.00011998 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.011 -0.67549627 -0.00018946 -0.00018630 0.00000004 VJTIM 1 Mu1.0005 In1.016 In1.011 -0.45344974 0.00012707 0.00010040 0.00000001 VJTIM 1 Mu1.0006 In1.016 In1.011 -0.45299843 0.00013367 0.00016630 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.011 -0.44961408 0.00009978 0.00009480 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.011 -0.40570259 -0.00013512 -0.00017082 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.011 -0.40406720 -0.00018215 -0.00016649 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.011 -0.40231824 -0.00002063 -0.00008790 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.011 -0.38467889 0.00023847 0.00027226 0.00000006 VJTIM 1 Mu1.0012 In1.016 In1.011 -0.38257574 -0.00018387 -0.00021512 0.00000004 VJTIM 1 Mu1.0013 In1.016 In1.011 -0.33529635 -0.00043823 -0.00051343 0.00000023 VJTIM 1 Mu1.0014 In1.016 In1.011 -0.33527990 -0.00056556 -0.00067398 0.00000038 VJTIM 1 Mu1.0015 In1.016 In1.011 -0.10939771 0.00025910 0.00013567 0.00000004 VJTIM 1 Mu1.0016 In1.016 In1.011 -0.10743253 0.00008660 0.00003887 0.00000000 VJTIM 1 Mu1.0001 In1.016 In1.012 -0.81136159 0.00063121 0.00055581 0.00000035 VJTIM 1 Mu1.0002 In1.016 In1.012 -0.74675619 0.00041287 0.00045066 0.00000019 VJTIM 1 Mu1.0003 In1.016 In1.012 -0.74432326 0.00366273 0.00343465 0.00001258 VJTIM 1 Mu1.0004 In1.016 In1.012 -0.74093890 -0.00428283 -0.00404096 0.00001731 VJTIM 1 Mu1.0005 In1.016 In1.012 -0.51889237 -0.00016151 -0.00019721 0.00000003 VJTIM 1 Mu1.0006 In1.016 In1.012 -0.51844106 -0.00016799 -0.00025759 0.00000004 VJTIM 1 Mu1.0007 In1.016 In1.012 -0.51505671 -0.00020550 -0.00007025 0.00000001 VJTIM 1 Mu1.0008 In1.016 In1.012 -0.47114522 0.00019566 0.00025470 0.00000005 VJTIM 1 Mu1.0009 In1.016 In1.012 -0.46950983 0.00014783 0.00021374 0.00000003 VJTIM 1 Mu1.0010 In1.016 In1.012 -0.46776087 0.00008456 0.00013287 0.00000001 VJTIM 1 Mu1.0011 In1.016 In1.012 -0.45012152 -0.00027752 -0.00031468 0.00000009 VJTIM 1 Mu1.0012 In1.016 In1.012 -0.44801837 -0.00031961 -0.00028617 0.00000009 VJTIM 1 Mu1.0013 In1.016 In1.012 -0.40073898 0.00008579 0.00011822 0.00000001 VJTIM 1 Mu1.0014 In1.016 In1.012 -0.40072254 0.00030051 0.00007842 0.00000002 VJTIM 1 Mu1.0015 In1.016 In1.012 -0.17484034 0.00000886 0.00000236 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.012 -0.17287516 -0.00023083 -0.00019007 0.00000004 VJTIM 1 Mu1.0001 In1.016 In1.013 -0.82741648 0.00068408 0.00057297 0.00000039 VJTIM 1 Mu1.0002 In1.016 In1.013 -0.76281107 0.00044211 0.00038701 0.00000017 VJTIM 1 Mu1.0003 In1.016 In1.013 -0.76037814 -0.00007408 -0.00009454 0.00000001 VJTIM 1 Mu1.0004 In1.016 In1.013 -0.75699379 0.00033701 0.00033110 0.00000011 VJTIM 1 Mu1.0005 In1.016 In1.013 -0.53494725 -0.00004207 -0.00006564 0.00000000 VJTIM 1 Mu1.0006 In1.016 In1.013 -0.53449595 -0.00017105 -0.00011599 0.00000002 VJTIM 1 Mu1.0007 In1.016 In1.013 -0.53111159 -0.00008480 -0.00004663 0.00000000 VJTIM 1 Mu1.0008 In1.016 In1.013 -0.48720011 0.00013433 0.00013333 0.00000002 VJTIM 1 Mu1.0009 In1.016 In1.013 -0.48556472 -0.00014808 -0.00015783 0.00000002 VJTIM 1 Mu1.0010 In1.016 In1.013 -0.48381576 -0.00000289 0.00005982 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.013 -0.46617641 0.00015530 0.00015405 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.013 -0.46407326 -0.00066839 -0.00063888 0.00000043 VJTIM 1 Mu1.0013 In1.016 In1.013 -0.41679387 -0.00085008 -0.00103022 0.00000088 VJTIM 1 Mu1.0014 In1.016 In1.013 -0.41677742 -0.00040020 -0.00049697 0.00000020 VJTIM 1 Mu1.0015 In1.016 In1.013 -0.19089522 -0.00000466 -0.00000721 0.00000000 VJTIM 1 Mu1.0016 In1.016 In1.013 -0.18893005 -0.00009950 -0.00009200 0.00000001 VJTIM 1 Mu1.0001 In1.016 In1.014 -0.84933180 0.00212567 0.00172031 0.00000366 VJTIM 1 Mu1.0002 In1.016 In1.014 -0.78472640 0.00076999 0.00063953 0.00000049 VJTIM 1 Mu1.0003 In1.016 In1.014 -0.78229347 0.00301244 0.00268532 0.00000809 VJTIM 1 Mu1.0004 In1.016 In1.014 -0.77890912 -0.00308805 -0.00282993 0.00000874 VJTIM 1 Mu1.0005 In1.016 In1.014 -0.55686258 -0.00023009 -0.00024601 0.00000006 VJTIM 1 Mu1.0006 In1.016 In1.014 -0.55641127 0.00017011 0.00020083 0.00000003 VJTIM 1 Mu1.0007 In1.016 In1.014 -0.55302692 -0.00075751 -0.00071402 0.00000054 VJTIM 1 Mu1.0008 In1.016 In1.014 -0.50911543 0.00018558 0.00007129 0.00000001 VJTIM 1 Mu1.0009 In1.016 In1.014 -0.50748004 0.00036070 0.00036110 0.00000013 VJTIM 1 Mu1.0010 In1.016 In1.014 -0.50573108 0.00023746 0.00056428 0.00000013 VJTIM 1 Mu1.0011 In1.016 In1.014 -0.48809173 -0.00012317 -0.00015843 0.00000002 VJTIM 1 Mu1.0012 In1.016 In1.014 -0.48598858 0.00005467 0.00004807 0.00000000 VJTIM 1 Mu1.0013 In1.016 In1.014 -0.43870920 -0.00039237 -0.00047009 0.00000018 VJTIM 1 Mu1.0014 In1.016 In1.014 -0.43869275 -0.00028206 -0.00050509 0.00000014 VJTIM 1 Mu1.0015 In1.016 In1.014 -0.21281055 -0.00100182 -0.00097099 0.00000097 VJTIM 1 Mu1.0016 In1.016 In1.014 -0.21084538 -0.00029211 -0.00030775 0.00000009 VJTIM 1 Mu1.0001 In1.016 In1.015 -0.86901693 0.00366563 0.00297258 0.00001090 VJTIM 1 Mu1.0002 In1.016 In1.015 -0.80441152 0.00080821 0.00066024 0.00000053 VJTIM 1 Mu1.0003 In1.016 In1.015 -0.80197859 -0.00023833 -0.00027743 0.00000007 VJTIM 1 Mu1.0004 In1.016 In1.015 -0.79859424 0.00148535 0.00137548 0.00000204 VJTIM 1 Mu1.0005 In1.016 In1.015 -0.57654770 -0.00049968 -0.00048221 0.00000024 VJTIM 1 Mu1.0006 In1.016 In1.015 -0.57609640 -0.00070875 -0.00070661 0.00000050 VJTIM 1 Mu1.0007 In1.016 In1.015 -0.57271204 -0.00032237 -0.00007678 0.00000002 VJTIM 1 Mu1.0008 In1.016 In1.015 -0.52880056 0.00062873 0.00089282 0.00000056 VJTIM 1 Mu1.0009 In1.016 In1.015 -0.52716517 0.00062194 0.00069150 0.00000043 VJTIM 1 Mu1.0010 In1.016 In1.015 -0.52541621 0.00000045 -0.00016591 0.00000000 VJTIM 1 Mu1.0011 In1.016 In1.015 -0.50777686 -0.00040083 -0.00042680 0.00000017 VJTIM 1 Mu1.0012 In1.016 In1.015 -0.50567371 -0.00051789 -0.00056633 0.00000029 VJTIM 1 Mu1.0013 In1.016 In1.015 -0.45839432 -0.00045498 -0.00051586 0.00000023 VJTIM 1 Mu1.0014 In1.016 In1.015 -0.45837787 0.00030341 0.00045688 0.00000014 VJTIM 1 Mu1.0015 In1.016 In1.015 -0.23249567 0.00099542 0.00095394 0.00000095 VJTIM 1 Mu1.0016 In1.016 In1.015 -0.23053050 -0.00058910 -0.00053950 0.00000032 VJTIM 1 Mu1.0001 In1.017 In1.007 -0.11012985 0.00020413 0.00011232 0.00000002 VJTIM 1 Mu1.0002 In1.017 In1.007 -0.04552444 -0.00006325 -0.00001361 0.00000000 VJTIM 1 Mu1.0003 In1.017 In1.007 -0.04309151 -0.00012197 -0.00002401 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.007 -0.03970716 -0.00005747 -0.00001155 0.00000000 VJTIM 1 Mu1.0005 In1.017 In1.007 0.18233938 -0.00006878 0.00005401 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.007 0.18279069 -0.00002784 0.00001317 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.007 0.18617504 -0.00002238 0.00001785 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.007 0.23008652 0.00011285 -0.00007917 -0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.007 0.23172191 0.00005591 -0.00005512 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.007 0.23347088 0.00033125 -0.00034283 -0.00000011 VJTIM 1 Mu1.0011 In1.017 In1.007 0.25111023 0.00031024 -0.00029502 -0.00000009 VJTIM 1 Mu1.0012 In1.017 In1.007 0.25321337 0.00001834 -0.00001503 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.008 -0.12712149 -0.00000827 -0.00001189 0.00000000 VJTIM 1 Mu1.0002 In1.017 In1.008 -0.06251609 -0.00012437 -0.00004569 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.008 -0.06008316 -0.00074826 -0.00028013 0.00000021 VJTIM 1 Mu1.0004 In1.017 In1.008 -0.05669881 -0.00081014 -0.00027620 0.00000022 VJTIM 1 Mu1.0005 In1.017 In1.008 0.16534773 0.00000927 -0.00000763 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.008 0.16579904 0.00000738 -0.00000381 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.008 0.16918339 -0.00004794 0.00002890 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.008 0.21309488 0.00002439 -0.00002591 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.008 0.21473027 0.00006065 -0.00005646 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.008 0.21647923 0.00005849 -0.00005868 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.008 0.23411858 0.00030743 -0.00028864 -0.00000009 VJTIM 1 Mu1.0012 In1.017 In1.008 0.23622173 0.00012920 -0.00012133 -0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.008 0.28350111 -0.00031314 0.00034299 -0.00000011 VJTIM 1 Mu1.0014 In1.017 In1.008 0.28351756 0.00026486 -0.00020735 -0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.009 -0.69136064 -0.00120981 -0.00106253 0.00000129 VJTIM 1 Mu1.0002 In1.017 In1.009 -0.62675524 0.00019224 0.00018416 0.00000004 VJTIM 1 Mu1.0003 In1.017 In1.009 -0.62432231 0.00043626 0.00042669 0.00000019 VJTIM 1 Mu1.0004 In1.017 In1.009 -0.62093796 0.00049763 0.00049457 0.00000025 VJTIM 1 Mu1.0005 In1.017 In1.009 -0.39889142 0.00008270 0.00010162 0.00000001 VJTIM 1 Mu1.0006 In1.017 In1.009 -0.39844011 0.00001840 -0.00000114 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.009 -0.39505576 0.00008451 0.00008992 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.009 -0.35114428 -0.00025929 -0.00027033 0.00000007 VJTIM 1 Mu1.0009 In1.017 In1.009 -0.34950889 -0.00022908 -0.00023826 0.00000005 VJTIM 1 Mu1.0010 In1.017 In1.009 -0.34775992 -0.00010315 -0.00019371 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.009 -0.33012057 -0.00073286 -0.00075348 0.00000055 VJTIM 1 Mu1.0012 In1.017 In1.009 -0.32801743 -0.00019085 -0.00015706 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.009 -0.28073804 0.00062416 0.00075084 0.00000047 VJTIM 1 Mu1.0014 In1.017 In1.009 -0.28072159 0.00083331 0.00095860 0.00000080 VJTIM 1 Mu1.0015 In1.017 In1.009 -0.05483939 0.00012446 0.00000869 0.00000000 VJTIM 1 Mu1.0016 In1.017 In1.009 -0.05287422 0.00045197 0.00010462 0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.010 -0.74967021 0.00038357 0.00038236 0.00000015 VJTIM 1 Mu1.0002 In1.017 In1.010 -0.68506481 0.00020955 0.00021767 0.00000005 VJTIM 1 Mu1.0003 In1.017 In1.010 -0.68263188 0.00328887 0.00321944 0.00001059 VJTIM 1 Mu1.0004 In1.017 In1.010 -0.67924752 0.00346108 0.00335801 0.00001162 VJTIM 1 Mu1.0005 In1.017 In1.010 -0.45720099 0.00005188 0.00003407 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.010 -0.45674968 -0.00005040 -0.00004166 0.00000000 VJTIM 1 Mu1.0007 In1.017 In1.010 -0.45336533 -0.00001026 -0.00003598 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.010 -0.40945384 0.00010180 0.00003630 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.010 -0.40781845 -0.00014343 -0.00016051 0.00000002 VJTIM 1 Mu1.0010 In1.017 In1.010 -0.40606949 0.00028201 0.00032314 0.00000009 VJTIM 1 Mu1.0011 In1.017 In1.010 -0.38843014 -0.00063896 -0.00066534 0.00000043 VJTIM 1 Mu1.0012 In1.017 In1.010 -0.38632699 -0.00011341 -0.00020693 0.00000002 VJTIM 1 Mu1.0013 In1.017 In1.010 -0.33904760 0.00056174 0.00067997 0.00000038 VJTIM 1 Mu1.0014 In1.017 In1.010 -0.33903116 -0.00043752 -0.00102881 0.00000045 VJTIM 1 Mu1.0015 In1.017 In1.010 -0.11314896 -0.00039400 -0.00022026 0.00000009 VJTIM 1 Mu1.0016 In1.017 In1.010 -0.11118378 0.00030065 0.00015740 0.00000005 VJTIM 1 Mu1.0001 In1.017 In1.011 -0.77368230 0.00104680 0.00093068 0.00000097 VJTIM 1 Mu1.0002 In1.017 In1.011 -0.70907690 0.00016550 0.00016796 0.00000003 VJTIM 1 Mu1.0003 In1.017 In1.011 -0.70664397 0.00000320 0.00000103 0.00000000 VJTIM 1 Mu1.0004 In1.017 In1.011 -0.70325962 -0.00049023 -0.00047479 0.00000023 VJTIM 1 Mu1.0005 In1.017 In1.011 -0.48121308 -0.00017566 -0.00018693 0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.011 -0.48076177 -0.00012831 -0.00011014 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.011 -0.47737742 -0.00017430 -0.00018512 0.00000003 VJTIM 1 Mu1.0008 In1.017 In1.011 -0.43346593 0.00014556 0.00011584 0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.011 -0.43183055 0.00016140 0.00019149 0.00000003 VJTIM 1 Mu1.0010 In1.017 In1.011 -0.43008158 0.00017992 0.00033322 0.00000006 VJTIM 1 Mu1.0011 In1.017 In1.011 -0.41244223 0.00004770 0.00006400 0.00000000 VJTIM 1 Mu1.0012 In1.017 In1.011 -0.41033909 -0.00011353 -0.00012061 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.011 -0.36305970 -0.00029628 -0.00035409 0.00000010 VJTIM 1 Mu1.0014 In1.017 In1.011 -0.36304325 -0.00013456 -0.00012952 0.00000002 VJTIM 1 Mu1.0015 In1.017 In1.011 -0.13716105 -0.00014826 -0.00007889 0.00000001 VJTIM 1 Mu1.0016 In1.017 In1.011 -0.13519588 -0.00026032 -0.00015066 0.00000004 VJTIM 1 Mu1.0001 In1.017 In1.012 -0.83912494 0.00016518 0.00016403 0.00000003 VJTIM 1 Mu1.0002 In1.017 In1.012 -0.77451953 0.00007788 0.00010294 0.00000001 VJTIM 1 Mu1.0003 In1.017 In1.012 -0.77208660 -0.00277013 -0.00241157 0.00000668 VJTIM 1 Mu1.0004 In1.017 In1.012 -0.76870225 -0.00287683 -0.00257670 0.00000741 VJTIM 1 Mu1.0005 In1.017 In1.012 -0.54665571 -0.00001318 -0.00004579 0.00000000 VJTIM 1 Mu1.0006 In1.017 In1.012 -0.54620440 0.00010300 0.00012840 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.012 -0.54282005 0.00007681 0.00009932 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.012 -0.49890857 -0.00009872 -0.00011589 0.00000001 VJTIM 1 Mu1.0009 In1.017 In1.012 -0.49727318 0.00002367 0.00002872 0.00000000 VJTIM 1 Mu1.0010 In1.017 In1.012 -0.49552422 0.00001792 -0.00001982 0.00000000 VJTIM 1 Mu1.0011 In1.017 In1.012 -0.47788487 -0.00018242 -0.00020471 0.00000004 VJTIM 1 Mu1.0012 In1.017 In1.012 -0.47578172 -0.00026521 -0.00020545 0.00000005 VJTIM 1 Mu1.0013 In1.017 In1.012 -0.42850233 0.00001197 0.00002153 0.00000000 VJTIM 1 Mu1.0014 In1.017 In1.012 -0.42848588 -0.00100580 -0.00048878 0.00000049 VJTIM 1 Mu1.0015 In1.017 In1.012 -0.20260368 -0.00074673 -0.00066186 0.00000049 VJTIM 1 Mu1.0016 In1.017 In1.012 -0.20063851 -0.00005613 -0.00004354 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.013 -0.85517982 -0.00136979 -0.00112880 0.00000155 VJTIM 1 Mu1.0002 In1.017 In1.013 -0.79057442 -0.00039906 -0.00032898 0.00000013 VJTIM 1 Mu1.0003 In1.017 In1.013 -0.78814149 -0.00037054 -0.00030353 0.00000011 VJTIM 1 Mu1.0004 In1.017 In1.013 -0.78475714 0.00047524 0.00041465 0.00000020 VJTIM 1 Mu1.0005 In1.017 In1.013 -0.56271060 0.00021044 0.00015586 0.00000003 VJTIM 1 Mu1.0006 In1.017 In1.013 -0.56225929 0.00010646 0.00009610 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.013 -0.55887494 0.00016957 0.00015453 0.00000003 VJTIM 1 Mu1.0008 In1.017 In1.013 -0.51496345 0.00003558 0.00007073 0.00000000 VJTIM 1 Mu1.0009 In1.017 In1.013 -0.51332806 -0.00009736 -0.00011065 0.00000001 VJTIM 1 Mu1.0010 In1.017 In1.013 -0.51157910 -0.00009517 -0.00022953 0.00000002 VJTIM 1 Mu1.0011 In1.017 In1.013 -0.49393975 0.00057501 0.00054264 0.00000031 VJTIM 1 Mu1.0012 In1.017 In1.013 -0.49183660 0.00019615 0.00016799 0.00000003 VJTIM 1 Mu1.0013 In1.017 In1.013 -0.44455722 -0.00006573 -0.00010495 0.00000001 VJTIM 1 Mu1.0014 In1.017 In1.013 -0.44454077 -0.00053768 -0.00069652 0.00000037 VJTIM 1 Mu1.0015 In1.017 In1.013 -0.21865857 0.00011974 0.00013251 0.00000002 VJTIM 1 Mu1.0016 In1.017 In1.013 -0.21669340 0.00004070 0.00005446 0.00000000 VJTIM 1 Mu1.0001 In1.017 In1.014 -0.87709515 0.00030548 0.00027513 0.00000008 VJTIM 1 Mu1.0002 In1.017 In1.014 -0.81248975 -0.00037205 -0.00033569 0.00000012 VJTIM 1 Mu1.0003 In1.017 In1.014 -0.81005681 -0.00204845 -0.00184398 0.00000378 VJTIM 1 Mu1.0004 In1.017 In1.014 -0.80667246 -0.00227456 -0.00201106 0.00000457 VJTIM 1 Mu1.0005 In1.017 In1.014 -0.58462592 0.00020502 0.00019984 0.00000004 VJTIM 1 Mu1.0006 In1.017 In1.014 -0.58417462 -0.00011160 -0.00011998 0.00000001 VJTIM 1 Mu1.0007 In1.017 In1.014 -0.58079026 0.00016660 0.00005054 0.00000001 VJTIM 1 Mu1.0008 In1.017 In1.014 -0.53687878 -0.00019450 -0.00020437 0.00000004 VJTIM 1 Mu1.0009 In1.017 In1.014 -0.53524339 -0.00019918 -0.00021790 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.014 -0.53349443 0.00045269 0.00057030 0.00000026 VJTIM 1 Mu1.0011 In1.017 In1.014 -0.51585508 0.00048010 0.00042088 0.00000020 VJTIM 1 Mu1.0012 In1.017 In1.014 -0.51375193 0.00008308 0.00013773 0.00000001 VJTIM 1 Mu1.0013 In1.017 In1.014 -0.46647254 0.00020645 0.00022398 0.00000005 VJTIM 1 Mu1.0014 In1.017 In1.014 -0.46645609 0.00048183 0.00097467 0.00000047 VJTIM 1 Mu1.0015 In1.017 In1.014 -0.24057389 0.00112678 0.00106397 0.00000120 VJTIM 1 Mu1.0016 In1.017 In1.014 -0.23860872 0.00032067 0.00029184 0.00000009 VJTIM 1 Mu1.0001 In1.017 In1.015 -0.89678027 0.00139045 0.00106771 0.00000148 VJTIM 1 Mu1.0002 In1.017 In1.015 -0.83217487 0.00042941 0.00035487 0.00000015 VJTIM 1 Mu1.0003 In1.017 In1.015 -0.82974194 0.00196761 0.00167753 0.00000330 VJTIM 1 Mu1.0004 In1.017 In1.015 -0.82635759 0.00130655 0.00113790 0.00000149 VJTIM 1 Mu1.0005 In1.017 In1.015 -0.60431105 -0.00036879 -0.00029420 0.00000011 VJTIM 1 Mu1.0006 In1.017 In1.015 -0.60385974 0.00012368 0.00017051 0.00000002 VJTIM 1 Mu1.0007 In1.017 In1.015 -0.60047539 -0.00007167 0.00005628 0.00000000 VJTIM 1 Mu1.0008 In1.017 In1.015 -0.55656390 0.00020949 -0.00007167 -0.00000002 VJTIM 1 Mu1.0009 In1.017 In1.015 -0.55492851 0.00019807 0.00021726 0.00000004 VJTIM 1 Mu1.0010 In1.017 In1.015 -0.55317955 -0.00011815 -0.00033767 0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.015 -0.53554020 -0.00013870 -0.00015924 0.00000002 VJTIM 1 Mu1.0012 In1.017 In1.015 -0.53343705 -0.00001740 -0.00001694 0.00000000 VJTIM 1 Mu1.0013 In1.017 In1.015 -0.48615767 -0.00017038 -0.00019273 0.00000003 VJTIM 1 Mu1.0014 In1.017 In1.015 -0.48614122 0.00032668 0.00011103 0.00000004 VJTIM 1 Mu1.0015 In1.017 In1.015 -0.26025902 -0.00317986 -0.00312215 0.00000993 VJTIM 1 Mu1.0016 In1.017 In1.015 -0.25829385 -0.00042911 -0.00041131 0.00000018 VJTIM 1 Mu1.0001 In1.017 In1.016 -0.91736742 -0.00272510 -0.00214083 0.00000583 VJTIM 1 Mu1.0002 In1.017 In1.016 -0.85276202 -0.00057305 -0.00045936 0.00000026 VJTIM 1 Mu1.0003 In1.017 In1.016 -0.85032908 -0.00095787 -0.00078739 0.00000075 VJTIM 1 Mu1.0004 In1.017 In1.016 -0.84694473 0.00040740 0.00034059 0.00000014 VJTIM 1 Mu1.0005 In1.017 In1.016 -0.62489820 0.00045808 0.00035920 0.00000016 VJTIM 1 Mu1.0006 In1.017 In1.016 -0.62444689 0.00030098 0.00021084 0.00000006 VJTIM 1 Mu1.0007 In1.017 In1.016 -0.62106254 0.00033580 0.00026112 0.00000009 VJTIM 1 Mu1.0008 In1.017 In1.016 -0.57715105 -0.00030604 -0.00021109 0.00000006 VJTIM 1 Mu1.0009 In1.017 In1.016 -0.57551566 -0.00030457 -0.00033267 0.00000010 VJTIM 1 Mu1.0010 In1.017 In1.016 -0.57376670 0.00019979 -0.00019421 -0.00000004 VJTIM 1 Mu1.0011 In1.017 In1.016 -0.55612735 0.00044031 0.00039892 0.00000018 VJTIM 1 Mu1.0012 In1.017 In1.016 -0.55402420 0.00033838 0.00029515 0.00000010 VJTIM 1 Mu1.0013 In1.017 In1.016 -0.50674481 0.00036602 0.00040565 0.00000015 VJTIM 1 Mu1.0014 In1.017 In1.016 -0.50672836 -0.00043599 -0.00044784 0.00000020 VJTIM 1 Mu1.0015 In1.017 In1.016 -0.28084617 0.00095839 0.00097057 0.00000093 VJTIM 1 Mu1.0016 In1.017 In1.016 -0.27888099 0.00030439 0.00030452 0.00000009 VJTIM 1 Mu1.0001 In2.004 In2.003 0.06351791 -0.00001268 0.00000388 0.00000000 VJTIM 1 Mu1.0002 In2.004 In2.003 0.12812332 0.00047748 -0.00036102 -0.00000017 VJTIM 1 Mu1.0003 In2.004 In2.003 0.13055625 -0.00000871 0.00000366 0.00000000 VJTIM 1 Mu1.0004 In2.004 In2.003 0.13394060 -0.00013406 0.00009810 -0.00000001 VJTIM 1 Mu1.0001 In2.005 In2.003 -0.01309311 0.00002582 0.00000158 0.00000000 VJTIM 1 Mu1.0002 In2.005 In2.003 0.05151230 -0.00064612 0.00019969 -0.00000013 VJTIM 1 Mu1.0003 In2.005 In2.003 0.05394523 0.00000737 -0.00000037 0.00000000 VJTIM 1 Mu1.0004 In2.005 In2.003 0.05732958 0.00015329 -0.00004828 -0.00000001 VJTIM 1 Mu1.0005 In2.005 In2.003 0.27937612 0.00001072 -0.00000819 0.00000000 VJTIM 1 Mu1.0006 In2.005 In2.003 0.27982743 -0.00003206 0.00003272 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.003 0.28321178 0.00004989 -0.00004732 0.00000000 VJTIM 1 Mu1.0001 In2.005 In2.004 -0.63508433 -0.00021656 -0.00021233 0.00000005 VJTIM 1 Mu1.0002 In2.005 In2.004 -0.57047893 0.00406614 0.00422089 0.00001716 VJTIM 1 Mu1.0003 In2.005 In2.004 -0.56804600 0.00031768 0.00034937 0.00000011 VJTIM 1 Mu1.0004 In2.005 In2.004 -0.56466165 -0.00014695 -0.00015381 0.00000002 VJTIM 1 Mu1.0005 In2.005 In2.004 -0.34261511 -0.00010603 -0.00012150 0.00000001 VJTIM 1 Mu1.0006 In2.005 In2.004 -0.34216380 -0.00000344 -0.00000226 0.00000000 VJTIM 1 Mu1.0007 In2.005 In2.004 -0.33877945 0.00008316 0.00006772 0.00000001 VJTIM 1 Mu1.0008 In2.005 In2.004 -0.29486797 -0.00008909 -0.00012562 0.00000001 VJTIM 1 Mu1.0009 In2.005 In2.004 -0.29323258 0.00003377 0.00005769 0.00000000 VJTIM 1 Mu1.0010 In2.005 In2.004 -0.29148361 0.00009163 0.00005901 0.00000001 VJTIM 1 Mu1.0011 In2.005 In2.004 -0.27384426 0.00000465 0.00008340 0.00000000 VJTIM 1 Mu1.0012 In2.005 In2.004 -0.27174112 -0.00017786 -0.00018035 0.00000003 VJTIM 1 Mu1.0013 In2.005 In2.004 -0.22446173 -0.00001747 0.00025510 0.00000000 VJTIM 1 Mu1.0014 In2.005 In2.004 -0.22444528 0.00015339 0.00014869 0.00000002 VJTIM 1 Mu1.0015 In2.005 In2.004 0.00143692 0.00013057 -0.00000104 0.00000000 VJTIM 1 Mu1.0016 In2.005 In2.004 0.00340209 0.00060405 -0.00001195 -0.00000001 VJTIM 1 Mu1.0001 In2.006 In2.003 -0.06374216 0.00000550 0.00000208 0.00000000 VJTIM 1 Mu1.0002 In2.006 In2.003 0.00086324 0.00148225 -0.00000781 -0.00000001 VJTIM 1 Mu1.0003 In2.006 In2.003 0.00329617 0.00019414 -0.00000371 0.00000000 VJTIM 1 Mu1.0004 In2.006 In2.003 0.00668052 -0.00049896 0.00001784 -0.00000001 VJTIM 1 Mu1.0005 In2.006 In2.003 0.22872706 0.00016646 -0.00015235 -0.00000003 VJTIM 1 Mu1.0006 In2.006 In2.003 0.22917837 0.00012694 -0.00009366 -0.00000001 VJTIM 1 Mu1.0007 In2.006 In2.003 0.23256272 -0.00020985 0.00019091 -0.00000004 VJTIM 1 Mu1.0008 In2.006 In2.003 0.27647421 0.00001277 -0.00001580 0.00000000 VJTIM 1 Mu1.0009 In2.006 In2.003 0.27810959 -0.00038650 0.00040964 -0.00000016 VJTIM 1 Mu1.0010 In2.006 In2.003 0.27985856 0.00051208 -0.00051244 -0.00000026 VJTIM 1 Mu1.0011 In2.006 In2.003 0.29749791 0.00078122 -0.00086124 -0.00000067 VJTIM 1 Mu1.0012 In2.006 In2.003 0.29960106 -0.00038000 0.00041262 -0.00000016 VJTIM 1 Mu1.0001 In2.006 In2.004 -0.68573339 0.00024381 0.00022181 0.00000005 VJTIM 1 Mu1.0002 In2.006 In2.004 -0.62112799 -0.00786908 -0.00790248 0.00006219 VJTIM 1 Mu1.0003 In2.006 In2.004 -0.61869506 -0.00046543 -0.00049589 0.00000023 VJTIM 1 Mu1.0004 In2.006 In2.004 -0.61531070 0.00203356 0.00198478 0.00000404 VJTIM 1 Mu1.0005 In2.006 In2.004 -0.39326417 0.00009347 0.00011584 0.00000001 VJTIM 1 Mu1.0006 In2.006 In2.004 -0.39281286 0.00007017 0.00003821 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.004 -0.38942851 -0.00025662 -0.00021948 0.00000006 VJTIM 1 Mu1.0008 In2.006 In2.004 -0.34551702 0.00010195 0.00007873 0.00000001 VJTIM 1 Mu1.0009 In2.006 In2.004 -0.34388163 -0.00024578 -0.00011066 0.00000003 VJTIM 1 Mu1.0010 In2.006 In2.004 -0.34213267 -0.00040591 -0.00049422 0.00000020 VJTIM 1 Mu1.0011 In2.006 In2.004 -0.32449332 -0.00029045 -0.00045515 0.00000013 VJTIM 1 Mu1.0012 In2.006 In2.004 -0.32239017 0.00053856 0.00065557 0.00000035 VJTIM 1 Mu1.0013 In2.006 In2.004 -0.27511078 0.00279754 0.00267936 0.00000750 VJTIM 1 Mu1.0014 In2.006 In2.004 -0.27509433 0.00139029 0.00154775 0.00000215 VJTIM 1 Mu1.0015 In2.006 In2.004 -0.04921214 -0.00034377 -0.00008887 0.00000003 VJTIM 1 Mu1.0016 In2.006 In2.004 -0.04724696 0.00181671 0.00047295 0.00000086 VJTIM 1 Mu1.0001 In2.006 In2.005 -0.76234441 0.00029584 0.00028663 0.00000008 VJTIM 1 Mu1.0002 In2.006 In2.005 -0.69773901 -0.00265887 -0.00242839 0.00000646 VJTIM 1 Mu1.0003 In2.006 In2.005 -0.69530608 0.00012510 0.00012719 0.00000002 VJTIM 1 Mu1.0004 In2.006 In2.005 -0.69192173 -0.00020657 -0.00018231 0.00000004 VJTIM 1 Mu1.0005 In2.006 In2.005 -0.46987519 0.00011337 0.00015947 0.00000002 VJTIM 1 Mu1.0006 In2.006 In2.005 -0.46942388 -0.00003983 -0.00006451 0.00000000 VJTIM 1 Mu1.0007 In2.006 In2.005 -0.46603953 -0.00016254 -0.00017510 0.00000003 VJTIM 1 Mu1.0008 In2.006 In2.005 -0.42212804 0.00010507 0.00014139 0.00000001 VJTIM 1 Mu1.0009 In2.006 In2.005 -0.42049265 0.00005444 0.00000943 0.00000000 VJTIM 1 Mu1.0010 In2.006 In2.005 -0.41874369 -0.00008677 -0.00006448 0.00000001 VJTIM 1 Mu1.0011 In2.006 In2.005 -0.40110434 0.00049666 0.00066607 0.00000033 VJTIM 1 Mu1.0012 In2.006 In2.005 -0.39900119 -0.00028126 -0.00032654 0.00000009 VJTIM 1 Mu1.0013 In2.006 In2.005 -0.35172181 -0.00018333 -0.00056017 0.00000010 VJTIM 1 Mu1.0014 In2.006 In2.005 -0.35170536 -0.00010898 -0.00014766 0.00000002 VJTIM 1 Mu1.0015 In2.006 In2.005 -0.12582316 -0.00013042 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0.28424880 -0.00011255 0.00011871 -0.00000001 VJTIM 1 Mu1.0001 In2.007 In2.004 -0.70108564 0.00054814 0.00046684 0.00000026 VJTIM 1 Mu1.0002 In2.007 In2.004 -0.63648024 -0.00381696 -0.00387131 0.00001478 VJTIM 1 Mu1.0003 In2.007 In2.004 -0.63404731 -0.00089533 -0.00088764 0.00000079 VJTIM 1 Mu1.0004 In2.007 In2.004 -0.63066296 -0.00070426 -0.00065357 0.00000046 VJTIM 1 Mu1.0005 In2.007 In2.004 -0.40861642 0.00019952 0.00031951 0.00000006 VJTIM 1 Mu1.0006 In2.007 In2.004 -0.40816511 0.00001442 0.00000116 0.00000000 VJTIM 1 Mu1.0007 In2.007 In2.004 -0.40478076 -0.00015030 -0.00015474 0.00000002 VJTIM 1 Mu1.0008 In2.007 In2.004 -0.36086927 0.00048399 0.00054227 0.00000026 VJTIM 1 Mu1.0009 In2.007 In2.004 -0.35923388 -0.00025007 -0.00047203 0.00000012 VJTIM 1 Mu1.0010 In2.007 In2.004 -0.35748492 0.00023450 0.00029634 0.00000007 VJTIM 1 Mu1.0011 In2.007 In2.004 -0.33984557 -0.00001631 -0.00030901 0.00000001 VJTIM 1 Mu1.0012 In2.007 In2.004 -0.33774242 0.00029526 0.00032341 0.00000010 VJTIM 1 Mu1.0013 In2.007 In2.004 -0.29046304 -0.00070553 -0.00033864 0.00000024 VJTIM 1 Mu1.0014 In2.007 In2.004 -0.29044659 -0.00057560 -0.00063645 0.00000037 VJTIM 1 Mu1.0015 In2.007 In2.004 -0.06456439 -0.00030555 -0.00010741 0.00000003 VJTIM 1 Mu1.0016 In2.007 In2.004 -0.06259922 -0.00354015 -0.00122767 0.00000435 VJTIM 1 Mu1.0001 In2.007 In2.005 -0.77769666 -0.00001549 0.00001875 0.00000000 VJTIM 1 Mu1.0002 In2.007 In2.005 -0.71309126 -0.00540643 -0.00503329 0.00002721 VJTIM 1 Mu1.0003 In2.007 In2.005 -0.71065833 -0.00011928 -0.00011386 0.00000001 VJTIM 1 Mu1.0004 In2.007 In2.005 -0.70727398 0.00023920 0.00027036 0.00000006 VJTIM 1 Mu1.0005 In2.007 In2.005 -0.48522744 -0.00003023 -0.00000387 0.00000000 VJTIM 1 Mu1.0006 In2.007 In2.005 -0.48477613 0.00008403 0.00007267 0.00000001 VJTIM 1 Mu1.0007 In2.007 In2.005 -0.48139178 0.00016172 0.00014500 0.00000002 VJTIM 1 Mu1.0008 In2.007 In2.005 -0.43748029 -0.00006087 -0.00009224 0.00000001 VJTIM 1 Mu1.0009 In2.007 In2.005 -0.43584490 0.00001974 0.00010749 0.00000000 VJTIM 1 Mu1.0010 In2.007 In2.005 -0.43409594 0.00006456 0.00003745 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.005 -0.41645659 0.00002243 -0.00040318 -0.00000001 VJTIM 1 Mu1.0012 In2.007 In2.005 -0.41435344 -0.00004451 -0.00005485 0.00000000 VJTIM 1 Mu1.0013 In2.007 In2.005 -0.36707406 -0.00022203 0.00016883 -0.00000004 VJTIM 1 Mu1.0014 In2.007 In2.005 -0.36705761 0.00007481 0.00009355 0.00000001 VJTIM 1 Mu1.0015 In2.007 In2.005 -0.14117541 0.00011269 0.00007680 0.00000001 VJTIM 1 Mu1.0016 In2.007 In2.005 -0.13921024 0.00080430 0.00056613 0.00000046 VJTIM 1 Mu1.0001 In2.007 In2.006 -0.82834572 0.00087187 0.00060975 0.00000053 VJTIM 1 Mu1.0002 In2.007 In2.006 -0.76374032 0.00584992 0.00535506 0.00003133 VJTIM 1 Mu1.0003 In2.007 In2.006 -0.76130738 0.00106937 0.00096929 0.00000104 VJTIM 1 Mu1.0004 In2.007 In2.006 -0.75792303 0.00043914 0.00036592 0.00000016 VJTIM 1 Mu1.0005 In2.007 In2.006 -0.53587650 0.00036381 0.00049680 0.00000018 VJTIM 1 Mu1.0006 In2.007 In2.006 -0.53542519 -0.00034694 -0.00036246 0.00000013 VJTIM 1 Mu1.0007 In2.007 In2.006 -0.53204084 -0.00069775 -0.00070648 0.00000049 VJTIM 1 Mu1.0008 In2.007 In2.006 -0.48812935 0.00058050 0.00063368 0.00000037 VJTIM 1 Mu1.0009 In2.007 In2.006 -0.48649396 -0.00027613 -0.00051607 0.00000014 VJTIM 1 Mu1.0010 In2.007 In2.006 -0.48474500 -0.00007173 -0.00005358 0.00000000 VJTIM 1 Mu1.0011 In2.007 In2.006 -0.46710565 -0.00017438 0.00012155 -0.00000002 VJTIM 1 Mu1.0012 In2.007 In2.006 -0.46500250 -0.00043797 -0.00046967 0.00000021 VJTIM 1 Mu1.0013 In2.007 In2.006 -0.41772311 0.00046037 0.00040996 0.00000019 VJTIM 1 Mu1.0014 In2.007 In2.006 -0.41770666 0.00044707 0.00050482 0.00000023 VJTIM 1 Mu1.0015 In2.007 In2.006 -0.19182447 -0.00053910 -0.00045919 0.00000025 VJTIM 1 Mu1.0016 In2.007 In2.006 -0.18985929 -0.00155639 -0.00139669 0.00000217 VJTIM 1 Mu1.0001 In2.008 In2.003 -0.11347327 0.00004445 0.00002412 0.00000000 VJTIM 1 Mu1.0002 In2.008 In2.003 -0.04886787 -0.00095252 -0.00028897 0.00000028 VJTIM 1 Mu1.0003 In2.008 In2.003 -0.04643493 -0.00017607 -0.00004595 0.00000001 VJTIM 1 Mu1.0004 In2.008 In2.003 -0.04305058 0.00001498 0.00000409 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.003 0.17899595 -0.00001669 0.00001693 0.00000000 VJTIM 1 Mu1.0006 In2.008 In2.003 0.17944726 -0.00001296 0.00001430 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.003 0.18283161 -0.00002357 0.00000655 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.003 0.22674310 0.00014579 -0.00014029 -0.00000002 VJTIM 1 Mu1.0009 In2.008 In2.003 0.22837849 0.00007341 -0.00008106 -0.00000001 VJTIM 1 Mu1.0010 In2.008 In2.003 0.23012745 -0.00002876 0.00003229 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.003 0.24776680 -0.00000386 -0.00000040 0.00000000 VJTIM 1 Mu1.0012 In2.008 In2.003 0.24986995 0.00013727 -0.00013156 -0.00000002 VJTIM 1 Mu1.0013 In2.008 In2.003 0.29714934 -0.00011582 0.00003059 0.00000000 VJTIM 1 Mu1.0014 In2.008 In2.003 0.29716579 -0.00000245 0.00000209 0.00000000 VJTIM 1 Mu1.0001 In2.008 In2.004 -0.73546450 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In2.008 In2.004 -0.32482544 0.00010913 0.00011035 0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.004 -0.09894324 0.00022168 0.00010790 0.00000002 VJTIM 1 Mu1.0016 In2.008 In2.004 -0.09697807 -0.00018933 -0.00007248 0.00000001 VJTIM 1 Mu1.0001 In2.008 In2.005 -0.81207552 -0.00008112 -0.00008809 0.00000001 VJTIM 1 Mu1.0002 In2.008 In2.005 -0.74747011 0.00349358 0.00315032 0.00001101 VJTIM 1 Mu1.0003 In2.008 In2.005 -0.74503718 0.00004031 0.00003870 0.00000000 VJTIM 1 Mu1.0004 In2.008 In2.005 -0.74165283 -0.00007016 -0.00008768 0.00000001 VJTIM 1 Mu1.0005 In2.008 In2.005 -0.51960629 -0.00012290 -0.00017294 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.005 -0.51915498 -0.00000618 0.00000036 0.00000000 VJTIM 1 Mu1.0007 In2.008 In2.005 -0.51577063 -0.00005885 -0.00002453 0.00000000 VJTIM 1 Mu1.0008 In2.008 In2.005 -0.47185915 0.00002778 0.00004484 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.005 -0.47022376 0.00014903 0.00018936 0.00000003 VJTIM 1 Mu1.0010 In2.008 In2.005 -0.46847480 -0.00005609 -0.00004233 0.00000000 VJTIM 1 Mu1.0011 In2.008 In2.005 -0.45083545 0.00013411 0.00010508 0.00000001 VJTIM 1 Mu1.0012 In2.008 In2.005 -0.44873230 0.00010748 0.00011223 0.00000001 VJTIM 1 Mu1.0013 In2.008 In2.005 -0.40145291 -0.00105774 -0.00052570 0.00000056 VJTIM 1 Mu1.0014 In2.008 In2.005 -0.40143646 -0.00006452 -0.00007408 0.00000000 VJTIM 1 Mu1.0015 In2.008 In2.005 -0.17555426 0.00000250 0.00000074 0.00000000 VJTIM 1 Mu1.0016 In2.008 In2.005 -0.17358909 0.00065054 0.00052870 0.00000034 VJTIM 1 Mu1.0001 In2.008 In2.006 -0.86272457 -0.00036613 -0.00025065 0.00000009 VJTIM 1 Mu1.0002 In2.008 In2.006 -0.79811917 -0.00260917 -0.00234927 0.00000613 VJTIM 1 Mu1.0003 In2.008 In2.006 -0.79568624 -0.00047119 -0.00041695 0.00000020 VJTIM 1 Mu1.0004 In2.008 In2.006 -0.79230189 -0.00016062 -0.00013170 0.00000002 VJTIM 1 Mu1.0005 In2.008 In2.006 -0.57025535 -0.00011672 -0.00014841 0.00000002 VJTIM 1 Mu1.0006 In2.008 In2.006 -0.56980404 0.00011224 0.00014391 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.006 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Mu1.0004 In2.008 In2.007 -0.80765414 0.00006556 0.00004872 0.00000000 VJTIM 1 Mu1.0005 In2.008 In2.007 -0.58560760 0.00037560 0.00041245 0.00000015 VJTIM 1 Mu1.0006 In2.008 In2.007 -0.58515629 -0.00017646 -0.00012376 0.00000002 VJTIM 1 Mu1.0007 In2.008 In2.007 -0.58177194 -0.00026544 -0.00020314 0.00000005 VJTIM 1 Mu1.0008 In2.008 In2.007 -0.53786046 -0.00000446 -0.00000080 0.00000000 VJTIM 1 Mu1.0009 In2.008 In2.007 -0.53622507 -0.00002351 -0.00039456 0.00000001 VJTIM 1 Mu1.0010 In2.008 In2.007 -0.53447610 -0.00012667 -0.00012653 0.00000002 VJTIM 1 Mu1.0011 In2.008 In2.007 -0.51683675 0.00009792 0.00012353 0.00000001 VJTIM 1 Mu1.0012 In2.008 In2.007 -0.51473361 -0.00010468 -0.00010914 0.00000001 VJTIM 1 Mu1.0013 In2.008 In2.007 -0.46745422 -0.00017972 0.00009372 -0.00000002 VJTIM 1 Mu1.0014 In2.008 In2.007 -0.46743777 0.00010078 0.00011639 0.00000001 VJTIM 1 Mu1.0015 In2.008 In2.007 -0.24155557 -0.00024929 -0.00023317 0.00000006 VJTIM 1 Mu1.0016 In2.008 In2.007 -0.23959040 -0.00374534 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0.27615162 -0.00013578 0.00013275 -0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.003 0.27616807 0.00015583 -0.00015487 -0.00000002 VJTIM 1 Mu1.0001 In2.009 In2.004 -0.75646221 0.00074419 0.00056349 0.00000042 VJTIM 1 Mu1.0002 In2.009 In2.004 -0.69185681 -0.00194307 -0.00179049 0.00000348 VJTIM 1 Mu1.0003 In2.009 In2.004 -0.68942388 -0.00157726 -0.00144568 0.00000228 VJTIM 1 Mu1.0004 In2.009 In2.004 -0.68603953 -0.00040758 -0.00036773 0.00000015 VJTIM 1 Mu1.0005 In2.009 In2.004 -0.46399299 -0.00006346 -0.00008274 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.004 -0.46354168 0.00004971 0.00001544 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.004 -0.46015733 -0.00050417 -0.00044970 0.00000023 VJTIM 1 Mu1.0008 In2.009 In2.004 -0.41624584 0.00095854 0.00104401 0.00000100 VJTIM 1 Mu1.0009 In2.009 In2.004 -0.41461045 0.00084966 0.00093068 0.00000079 VJTIM 1 Mu1.0010 In2.009 In2.004 -0.41286149 0.00007072 0.00011124 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.004 -0.39522214 0.00105305 0.00109264 0.00000115 VJTIM 1 Mu1.0012 In2.009 In2.004 -0.39311899 0.00108083 0.00113434 0.00000123 VJTIM 1 Mu1.0013 In2.009 In2.004 -0.34583961 0.00034684 0.00034688 0.00000012 VJTIM 1 Mu1.0014 In2.009 In2.004 -0.34582316 -0.00038804 -0.00040274 0.00000016 VJTIM 1 Mu1.0015 In2.009 In2.004 -0.11994096 -0.00073822 -0.00042913 0.00000032 VJTIM 1 Mu1.0016 In2.009 In2.004 -0.11797578 -0.00082798 -0.00048257 0.00000040 VJTIM 1 Mu1.0001 In2.009 In2.005 -0.83307323 -0.00019966 -0.00012348 0.00000002 VJTIM 1 Mu1.0002 In2.009 In2.005 -0.76846783 -0.00018093 -0.00015508 0.00000003 VJTIM 1 Mu1.0003 In2.009 In2.005 -0.76603490 0.00020022 0.00019284 0.00000004 VJTIM 1 Mu1.0004 In2.009 In2.005 -0.76265055 0.00014697 0.00011857 0.00000002 VJTIM 1 Mu1.0005 In2.009 In2.005 -0.54060401 0.00013160 0.00007939 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.005 -0.54015270 0.00009349 0.00004932 0.00000000 VJTIM 1 Mu1.0007 In2.009 In2.005 -0.53676835 0.00018111 0.00012117 0.00000002 VJTIM 1 Mu1.0008 In2.009 In2.005 -0.49285686 -0.00002802 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-0.59125306 -0.00069190 -0.00071419 0.00000049 VJTIM 1 Mu1.0006 In2.009 In2.006 -0.59080176 -0.00057299 -0.00060678 0.00000035 VJTIM 1 Mu1.0007 In2.009 In2.006 -0.58741740 -0.00141352 -0.00127226 0.00000180 VJTIM 1 Mu1.0008 In2.009 In2.006 -0.54350592 0.00098032 0.00105621 0.00000104 VJTIM 1 Mu1.0009 In2.009 In2.006 -0.54187053 0.00095521 0.00101268 0.00000097 VJTIM 1 Mu1.0010 In2.009 In2.006 -0.54012157 -0.00010842 -0.00005793 0.00000001 VJTIM 1 Mu1.0011 In2.009 In2.006 -0.52248222 -0.00116936 -0.00119848 0.00000140 VJTIM 1 Mu1.0012 In2.009 In2.006 -0.52037907 -0.00121438 -0.00125059 0.00000152 VJTIM 1 Mu1.0013 In2.009 In2.006 -0.47309968 -0.00014413 -0.00012224 0.00000002 VJTIM 1 Mu1.0014 In2.009 In2.006 -0.47308323 0.00022353 0.00022152 0.00000005 VJTIM 1 Mu1.0015 In2.009 In2.006 -0.24720104 -0.00089647 -0.00085628 0.00000077 VJTIM 1 Mu1.0016 In2.009 In2.006 -0.24523586 -0.00100857 -0.00095804 0.00000097 VJTIM 1 Mu1.0001 In2.009 In2.007 -0.89907454 -0.00081704 -0.00055173 0.00000045 VJTIM 1 Mu1.0002 In2.009 In2.007 -0.83446914 -0.00021681 -0.00018180 0.00000004 VJTIM 1 Mu1.0003 In2.009 In2.007 -0.83203620 -0.00014546 -0.00011643 0.00000002 VJTIM 1 Mu1.0004 In2.009 In2.007 -0.82865185 0.00004425 0.00003191 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.007 -0.60660532 0.00040155 0.00033520 0.00000013 VJTIM 1 Mu1.0006 In2.009 In2.007 -0.60615401 0.00034343 0.00028465 0.00000010 VJTIM 1 Mu1.0007 In2.009 In2.007 -0.60276966 0.00064136 0.00054564 0.00000035 VJTIM 1 Mu1.0008 In2.009 In2.007 -0.55885817 -0.00048060 -0.00050744 0.00000024 VJTIM 1 Mu1.0009 In2.009 In2.007 -0.55722278 -0.00046876 -0.00048017 0.00000023 VJTIM 1 Mu1.0010 In2.009 In2.007 -0.55547382 0.00004854 0.00002077 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.007 -0.53783447 0.00010037 0.00009575 0.00000001 VJTIM 1 Mu1.0012 In2.009 In2.007 -0.53573132 0.00011374 0.00010810 0.00000001 VJTIM 1 Mu1.0013 In2.009 In2.007 -0.48845193 -0.00001443 -0.00002868 0.00000000 VJTIM 1 Mu1.0014 In2.009 In2.007 -0.48843548 0.00001552 0.00001932 0.00000000 VJTIM 1 Mu1.0015 In2.009 In2.007 -0.26255329 0.00045234 0.00043316 0.00000020 VJTIM 1 Mu1.0016 In2.009 In2.007 -0.26058811 0.00060706 0.00058349 0.00000035 VJTIM 1 Mu1.0001 In2.009 In2.008 -0.93345339 -0.00007773 -0.00005858 0.00000000 VJTIM 1 Mu1.0002 In2.009 In2.008 -0.86884799 -0.00040312 -0.00033083 0.00000013 VJTIM 1 Mu1.0003 In2.009 In2.008 -0.86641506 -0.00031603 -0.00025808 0.00000008 VJTIM 1 Mu1.0004 In2.009 In2.008 -0.86303071 -0.00006128 -0.00004933 0.00000000 VJTIM 1 Mu1.0005 In2.009 In2.008 -0.64098417 0.00016765 0.00008075 0.00000001 VJTIM 1 Mu1.0006 In2.009 In2.008 -0.64053286 0.00018989 0.00010220 0.00000002 VJTIM 1 Mu1.0007 In2.009 In2.008 -0.63714851 0.00007551 0.00006364 0.00000000 VJTIM 1 Mu1.0008 In2.009 In2.008 -0.59323702 0.00021393 0.00021136 0.00000005 VJTIM 1 Mu1.0009 In2.009 In2.008 -0.59160164 0.00020784 0.00022627 0.00000005 VJTIM 1 Mu1.0010 In2.009 In2.008 -0.58985267 0.00005679 0.00005540 0.00000000 VJTIM 1 Mu1.0011 In2.009 In2.008 -0.57221332 0.00023596 0.00021854 0.00000005 VJTIM 1 Mu1.0012 In2.009 In2.008 -0.57011017 0.00024305 0.00022931 0.00000006 VJTIM 1 Mu1.0013 In2.009 In2.008 -0.52283079 0.00008604 0.00007156 0.00000001 VJTIM 1 Mu1.0014 In2.009 In2.008 -0.52281434 -0.00008189 -0.00008272 0.00000001 VJTIM 1 Mu1.0015 In2.009 In2.008 -0.29693214 -0.00008577 -0.00009591 0.00000001 VJTIM 1 Mu1.0016 In2.009 In2.008 -0.29496697 0.00006620 0.00005793 0.00000000 VJTIM 2 Mu2.0005 In2.001 In1.003 4.20805691 0.14572385 -0.03477591 -0.00506768 VJTIM 2 Mu2.0003 In2.001 In1.004 4.20020616 -0.13722799 0.03279967 -0.00450103 VJTIM 2 Mu2.0004 In2.001 In1.004 4.20185800 -0.13430469 0.03208844 -0.00430963 VJTIM 2 Mu2.0017 In2.002 In1.005 4.15894955 0.13944971 -0.03375556 -0.00470720 VJTIM 2 Mu2.0018 In2.002 In1.005 4.20624539 -0.12125545 0.02901367 -0.00351807 VJTIM 2 Mu2.0019 In2.002 In1.006 4.20730077 -0.11987689 0.02868032 -0.00343811 VJTIM 2 Mu2.0001 In2.003 In1.009 0.12018441 0.00003986 -0.00002617 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.009 0.12356876 0.00021108 -0.00014394 -0.00000003 VJTIM 2 Mu2.0003 In2.003 In1.009 0.18895526 -0.00001697 0.00001011 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.009 0.19060710 -0.00019409 0.00020473 -0.00000004 VJTIM 2 Mu2.0005 In2.003 In1.009 0.19233961 -0.00087672 0.00091325 -0.00000080 VJTIM 2 Mu2.0006 In2.003 In1.009 0.25937794 0.00008931 -0.00010511 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.010 0.06187484 0.00000418 -0.00000621 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.010 0.06525919 0.00002318 -0.00000760 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.010 0.13064569 0.00081311 -0.00063051 -0.00000051 VJTIM 2 Mu2.0004 In2.003 In1.010 0.13229753 0.00043468 -0.00033519 -0.00000015 VJTIM 2 Mu2.0005 In2.003 In1.010 0.13403004 -0.00034959 0.00026931 -0.00000009 VJTIM 2 Mu2.0006 In2.003 In1.010 0.20106838 -0.00214309 0.00225479 -0.00000483 VJTIM 2 Mu2.0001 In2.003 In1.011 0.03786275 -0.00003487 0.00000835 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.011 0.04124710 -0.00017780 0.00004724 -0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.011 0.10663360 -0.00001942 0.00001573 0.00000000 VJTIM 2 Mu2.0004 In2.003 In1.011 0.10828544 0.00017537 -0.00012179 -0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.011 0.11001795 0.00092436 -0.00061159 -0.00000057 VJTIM 2 Mu2.0006 In2.003 In1.011 0.17705628 0.00009634 -0.00009131 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.012 -0.02757988 0.00005720 0.00001055 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.012 -0.02419553 0.00003712 0.00000436 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.012 0.04119097 0.00059276 -0.00016098 -0.00000010 VJTIM 2 Mu2.0004 In2.003 In1.012 0.04284280 -0.00007946 0.00000783 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.012 0.04457532 -0.00042435 0.00011258 -0.00000005 VJTIM 2 Mu2.0006 In2.003 In1.012 0.11161365 0.00251139 -0.00166903 -0.00000419 VJTIM 2 Mu2.0007 In2.003 In1.012 0.26872500 -0.00007512 0.00007642 -0.00000001 VJTIM 2 Mu2.0008 In2.003 In1.012 0.26905479 -0.00009897 0.00010419 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.012 0.27243914 0.00010182 -0.00009879 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.013 -0.04363477 0.00001105 0.00000317 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.013 -0.04025042 0.00001045 0.00000394 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.013 0.02513608 -0.00030003 0.00005126 -0.00000002 VJTIM 2 Mu2.0004 In2.003 In1.013 0.02678792 0.00000691 -0.00000869 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.013 0.02852043 -0.00089662 0.00014401 -0.00000013 VJTIM 2 Mu2.0006 In2.003 In1.013 0.09555877 -0.00020688 0.00012021 -0.00000002 VJTIM 2 Mu2.0007 In2.003 In1.013 0.25267012 0.00013884 -0.00013275 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.013 0.25299990 -0.00008323 0.00007870 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.013 0.25638425 0.00018365 -0.00016838 -0.00000003 VJTIM 2 Mu2.0010 In2.003 In1.013 0.29996595 0.00011167 -0.00010848 -0.00000001 VJTIM 2 Mu2.0001 In2.003 In1.014 -0.06555009 -0.00015138 -0.00006053 0.00000001 VJTIM 2 Mu2.0002 In2.003 In1.014 -0.06216574 0.00002197 0.00000963 0.00000000 VJTIM 2 Mu2.0003 In2.003 In1.014 0.00322075 0.00085451 -0.00001634 -0.00000001 VJTIM 2 Mu2.0004 In2.003 In1.014 0.00487259 -0.00042381 0.00001333 -0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.014 0.00660510 -0.00082637 0.00003049 -0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.014 0.07364344 0.00173020 -0.00079217 -0.00000137 VJTIM 2 Mu2.0007 In2.003 In1.014 0.23075479 0.00013847 -0.00011037 -0.00000002 VJTIM 2 Mu2.0008 In2.003 In1.014 0.23108457 -0.00010732 0.00009067 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.014 0.23446893 0.00026240 -0.00023709 -0.00000006 VJTIM 2 Mu2.0010 In2.003 In1.014 0.27805063 0.00015885 -0.00016639 -0.00000003 VJTIM 2 Mu2.0011 In2.003 In1.014 0.28046711 0.00002194 -0.00002846 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.014 0.28385146 -0.00054123 0.00055714 -0.00000030 VJTIM 2 Mu2.0013 In2.003 In1.014 0.29952564 -0.00022347 0.00026201 -0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.015 -0.08523522 -0.00003577 -0.00001210 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.015 -0.08185087 0.00013610 0.00005610 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.015 -0.01646437 0.00193173 0.00019136 0.00000037 VJTIM 2 Mu2.0004 In2.003 In1.015 -0.01481253 0.00044150 0.00003683 0.00000002 VJTIM 2 Mu2.0005 In2.003 In1.015 -0.01308002 -0.00060506 -0.00004838 0.00000003 VJTIM 2 Mu2.0006 In2.003 In1.015 0.05395832 -0.00082796 0.00028529 -0.00000024 VJTIM 2 Mu2.0007 In2.003 In1.015 0.21106967 -0.00024889 0.00023438 -0.00000006 VJTIM 2 Mu2.0008 In2.003 In1.015 0.21139945 -0.00020723 0.00020227 -0.00000004 VJTIM 2 Mu2.0009 In2.003 In1.015 0.21478380 0.00009596 -0.00008127 -0.00000001 VJTIM 2 Mu2.0010 In2.003 In1.015 0.25836550 -0.00036452 0.00035831 -0.00000013 VJTIM 2 Mu2.0011 In2.003 In1.015 0.26078198 0.00054016 -0.00053887 -0.00000029 VJTIM 2 Mu2.0012 In2.003 In1.015 0.26416634 0.00000493 0.00000175 0.00000000 VJTIM 2 Mu2.0013 In2.003 In1.015 0.27984051 0.00039319 -0.00046935 -0.00000018 VJTIM 2 Mu2.0014 In2.003 In1.015 0.28182214 -0.00025429 0.00025249 -0.00000006 VJTIM 2 Mu2.0001 In2.003 In1.016 -0.10582236 0.00005470 0.00003106 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.016 -0.10243801 0.00009179 0.00006268 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.016 -0.03705152 -0.00100881 -0.00023149 0.00000023 VJTIM 2 Mu2.0004 In2.003 In1.016 -0.03539968 -0.00022210 -0.00003760 0.00000001 VJTIM 2 Mu2.0005 In2.003 In1.016 -0.03366717 -0.00130689 -0.00025915 0.00000034 VJTIM 2 Mu2.0006 In2.003 In1.016 0.03337117 0.00002446 -0.00000625 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.016 0.19048252 0.00018686 -0.00016294 -0.00000003 VJTIM 2 Mu2.0008 In2.003 In1.016 0.19081230 -0.00001970 0.00001110 0.00000000 VJTIM 2 Mu2.0009 In2.003 In1.016 0.19419665 0.00014413 -0.00012415 -0.00000002 VJTIM 2 Mu2.0010 In2.003 In1.016 0.23777836 0.00021795 -0.00020111 -0.00000004 VJTIM 2 Mu2.0011 In2.003 In1.016 0.24019484 -0.00004346 0.00004278 0.00000000 VJTIM 2 Mu2.0012 In2.003 In1.016 0.24357919 -0.00033193 0.00033552 -0.00000011 VJTIM 2 Mu2.0013 In2.003 In1.016 0.25925337 -0.00054067 0.00054388 -0.00000029 VJTIM 2 Mu2.0014 In2.003 In1.016 0.26123499 -0.00022890 0.00023533 -0.00000005 VJTIM 2 Mu2.0001 In2.003 In1.017 -0.13358571 -0.00004217 -0.00002598 0.00000000 VJTIM 2 Mu2.0002 In2.003 In1.017 -0.13020136 0.00013207 0.00008999 0.00000001 VJTIM 2 Mu2.0003 In2.003 In1.017 -0.06481486 0.00103475 0.00039378 0.00000041 VJTIM 2 Mu2.0004 In2.003 In1.017 -0.06316302 0.00005047 0.00001687 0.00000000 VJTIM 2 Mu2.0005 In2.003 In1.017 -0.06143051 -0.00099172 -0.00035832 0.00000036 VJTIM 2 Mu2.0006 In2.003 In1.017 0.00560782 0.00025218 -0.00000878 0.00000000 VJTIM 2 Mu2.0007 In2.003 In1.017 0.16271917 0.00000918 -0.00000460 0.00000000 VJTIM 2 Mu2.0008 In2.003 In1.017 0.16304896 -0.00011307 0.00009302 -0.00000001 VJTIM 2 Mu2.0009 In2.003 In1.017 0.16643331 0.00005010 -0.00005518 0.00000000 VJTIM 2 Mu2.0010 In2.003 In1.017 0.21001501 0.00012689 -0.00013126 -0.00000002 VJTIM 2 Mu2.0011 In2.003 In1.017 0.21243149 0.00020369 -0.00017946 -0.00000004 VJTIM 2 Mu2.0012 In2.003 In1.017 0.21581584 -0.00019914 0.00018329 -0.00000004 VJTIM 2 Mu2.0013 In2.003 In1.017 0.23149002 0.00014007 -0.00012095 -0.00000002 VJTIM 2 Mu2.0014 In2.003 In1.017 0.23347164 -0.00026875 0.00024804 -0.00000007 VJTIM 2 Mu2.0015 In2.003 In1.017 0.27878586 0.00018933 -0.00028937 -0.00000005 VJTIM 2 Mu2.0016 In2.003 In1.017 0.28285418 0.00024870 -0.00026701 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.007 0.07942398 0.00004580 -0.00001918 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.007 0.08280833 0.00024468 -0.00011161 -0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.007 0.14819483 -0.00003653 0.00001447 0.00000000 VJTIM 2 Mu2.0004 In2.004 In1.007 0.14984667 -0.00022058 0.00019810 -0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.007 0.15157918 -0.00048719 0.00037661 -0.00000018 VJTIM 2 Mu2.0006 In2.004 In1.007 0.21861752 0.00027347 -0.00030284 -0.00000008 VJTIM 2 Mu2.0001 In2.004 In1.008 0.06243233 0.00000475 -0.00000672 0.00000000 VJTIM 2 Mu2.0002 In2.004 In1.008 0.06581669 0.00002785 -0.00001129 0.00000000 VJTIM 2 Mu2.0003 In2.004 In1.008 0.13120318 0.00045792 -0.00034873 -0.00000016 VJTIM 2 Mu2.0004 In2.004 In1.008 0.13285502 0.00085837 -0.00067014 -0.00000058 VJTIM 2 Mu2.0005 In2.004 In1.008 0.13458753 -0.00004314 0.00004122 0.00000000 VJTIM 2 Mu2.0006 In2.004 In1.008 0.20162587 -0.00214320 0.00225830 -0.00000484 VJTIM 2 Mu2.0001 In2.004 In1.009 -0.50180682 -0.00022525 -0.00022558 0.00000005 VJTIM 2 Mu2.0002 In2.004 In1.009 -0.49842247 -0.00109598 -0.00111045 0.00000122 VJTIM 2 Mu2.0003 In2.004 In1.009 -0.43303597 0.00032447 0.00027133 0.00000009 VJTIM 2 Mu2.0004 In2.004 In1.009 -0.43138413 0.00049050 0.00059299 0.00000029 VJTIM 2 Mu2.0005 In2.004 In1.009 -0.42965162 0.00310870 0.00325047 0.00001010 VJTIM 2 Mu2.0006 In2.004 In1.009 -0.36261328 -0.00036436 -0.00041789 0.00000015 VJTIM 2 Mu2.0007 In2.004 In1.009 -0.20550193 0.00001191 0.00000627 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.009 -0.20517215 0.00002823 0.00002155 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.009 -0.20178780 0.00015724 0.00009910 0.00000002 VJTIM 2 Mu2.0010 In2.004 In1.009 -0.15820610 -0.00006302 -0.00006382 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.009 -0.15578961 -0.00011280 -0.00009179 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.009 -0.15240526 -0.00023667 -0.00015980 0.00000004 VJTIM 2 Mu2.0013 In2.004 In1.009 -0.13673109 -0.00003083 -0.00004306 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.009 -0.13474946 -0.00005740 -0.00006145 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.009 -0.08943525 0.00001743 0.00001254 0.00000000 VJTIM 2 Mu2.0016 In2.004 In1.009 -0.08536693 0.00004894 0.00002208 0.00000000 VJTIM 2 Mu2.0017 In2.004 In1.009 0.09113273 -0.00000204 0.00000063 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.009 0.13842857 0.00021538 -0.00015257 -0.00000003 VJTIM 2 Mu2.0019 In2.004 In1.009 0.14051527 0.00020929 -0.00014955 -0.00000003 VJTIM 2 Mu2.0020 In2.004 In1.009 0.18781111 -0.00005935 0.00005448 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.010 -0.56011638 0.00052487 0.00052321 0.00000027 VJTIM 2 Mu2.0002 In2.004 In1.010 -0.55673203 -0.00017813 -0.00019027 0.00000003 VJTIM 2 Mu2.0003 In2.004 In1.010 -0.49134554 -0.00321794 -0.00360875 0.00001161 VJTIM 2 Mu2.0004 In2.004 In1.010 -0.48969370 -0.00334833 -0.00375400 0.00001257 VJTIM 2 Mu2.0005 In2.004 In1.010 -0.48796119 0.00085307 0.00097751 0.00000083 VJTIM 2 Mu2.0006 In2.004 In1.010 -0.42092285 0.00927460 0.01047519 0.00009715 VJTIM 2 Mu2.0007 In2.004 In1.010 -0.26381150 -0.00012873 -0.00011142 0.00000001 VJTIM 2 Mu2.0008 In2.004 In1.010 -0.26348172 -0.00011838 -0.00010338 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.010 -0.26009736 0.00003325 0.00002892 0.00000000 VJTIM 2 Mu2.0010 In2.004 In1.010 -0.21651566 -0.00003544 -0.00006654 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.010 -0.21409918 0.00002788 0.00005458 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.010 -0.21071483 -0.00000443 -0.00002793 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.010 -0.19504065 -0.00039406 -0.00035215 0.00000014 VJTIM 2 Mu2.0014 In2.004 In1.010 -0.19305903 0.00040239 0.00036444 0.00000015 VJTIM 2 Mu2.0015 In2.004 In1.010 -0.14774482 0.00077712 0.00069362 0.00000054 VJTIM 2 Mu2.0016 In2.004 In1.010 -0.14367649 -0.00076969 -0.00067383 0.00000052 VJTIM 2 Mu2.0017 In2.004 In1.010 0.03282317 0.00015605 -0.00003427 -0.00000001 VJTIM 2 Mu2.0018 In2.004 In1.010 0.08011900 -0.00054331 0.00024142 -0.00000013 VJTIM 2 Mu2.0019 In2.004 In1.010 0.08220570 0.00060421 -0.00027870 -0.00000017 VJTIM 2 Mu2.0020 In2.004 In1.010 0.12950154 -0.00268712 0.00192984 -0.00000519 VJTIM 2 Mu2.0001 In2.004 In1.011 -0.58412848 0.00018778 0.00019329 0.00000004 VJTIM 2 Mu2.0002 In2.004 In1.011 -0.58074413 0.00101606 0.00103898 0.00000106 VJTIM 2 Mu2.0003 In2.004 In1.011 -0.51535763 -0.00016395 -0.00016612 0.00000003 VJTIM 2 Mu2.0004 In2.004 In1.011 -0.51370579 -0.00036175 -0.00043061 0.00000016 VJTIM 2 Mu2.0005 In2.004 In1.011 -0.51197328 -0.00352237 -0.00387275 0.00001364 VJTIM 2 Mu2.0006 In2.004 In1.011 -0.44493494 -0.00038583 -0.00041857 0.00000016 VJTIM 2 Mu2.0007 In2.004 In1.011 -0.28782359 -0.00002898 0.00000436 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.011 -0.28749381 -0.00001545 -0.00004506 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.011 -0.28410946 -0.00021678 -0.00018807 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.011 -0.24052776 0.00008369 0.00011737 0.00000001 VJTIM 2 Mu2.0011 In2.004 In1.011 -0.23811127 0.00013735 0.00015729 0.00000002 VJTIM 2 Mu2.0012 In2.004 In1.011 -0.23472692 0.00016036 0.00013864 0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.011 -0.21905275 -0.00028404 -0.00027723 0.00000008 VJTIM 2 Mu2.0014 In2.004 In1.011 -0.21707112 -0.00030333 -0.00029386 0.00000009 VJTIM 2 Mu2.0015 In2.004 In1.011 -0.17175691 0.00081924 0.00070960 0.00000058 VJTIM 2 Mu2.0016 In2.004 In1.011 -0.16768859 0.00076336 0.00066698 0.00000051 VJTIM 2 Mu2.0017 In2.004 In1.011 0.00881108 0.00000883 -0.00000042 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.011 0.05610691 0.00018728 -0.00005220 -0.00000001 VJTIM 2 Mu2.0019 In2.004 In1.011 0.05819361 0.00021523 -0.00006277 -0.00000001 VJTIM 2 Mu2.0020 In2.004 In1.011 0.10548945 -0.00001339 0.00000344 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.012 -0.64957111 0.00032879 0.00033394 0.00000011 VJTIM 2 Mu2.0002 In2.004 In1.012 -0.64618676 -0.00047294 -0.00047023 0.00000022 VJTIM 2 Mu2.0003 In2.004 In1.012 -0.58080026 -0.00214582 -0.00233596 0.00000501 VJTIM 2 Mu2.0004 In2.004 In1.012 -0.57914842 0.00263504 0.00260953 0.00000688 VJTIM 2 Mu2.0005 In2.004 In1.012 -0.57741591 0.00129816 0.00139036 0.00000180 VJTIM 2 Mu2.0006 In2.004 In1.012 -0.51037757 -0.01059084 -0.01128832 0.00011955 VJTIM 2 Mu2.0007 In2.004 In1.012 -0.35326623 0.00004733 0.00007965 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.012 -0.35293644 -0.00003647 -0.00002151 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.012 -0.34955209 0.00013162 0.00011090 0.00000001 VJTIM 2 Mu2.0010 In2.004 In1.012 -0.30597039 0.00011133 0.00013785 0.00000002 VJTIM 2 Mu2.0011 In2.004 In1.012 -0.30355391 -0.00015485 -0.00020653 0.00000003 VJTIM 2 Mu2.0012 In2.004 In1.012 -0.30016955 0.00010870 0.00007577 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.012 -0.28449538 -0.00003155 0.00002287 0.00000000 VJTIM 2 Mu2.0014 In2.004 In1.012 -0.28251375 -0.00008089 -0.00002581 0.00000000 VJTIM 2 Mu2.0015 In2.004 In1.012 -0.23719954 -0.00015145 -0.00011460 0.00000002 VJTIM 2 Mu2.0016 In2.004 In1.012 -0.23313122 -0.00029801 -0.00004788 0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.012 -0.05663156 0.00000875 0.00000831 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.012 -0.00933572 -0.00022705 -0.00001134 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.012 -0.00724902 0.00101295 0.00004221 0.00000004 VJTIM 2 Mu2.0020 In2.004 In1.012 0.04004682 -0.00033990 0.00007840 -0.00000003 VJTIM 2 Mu2.0001 In2.004 In1.013 -0.66562600 -0.00028877 -0.00028721 0.00000008 VJTIM 2 Mu2.0002 In2.004 In1.013 -0.66224164 -0.00078592 -0.00081426 0.00000064 VJTIM 2 Mu2.0003 In2.004 In1.013 -0.59685515 0.00098179 0.00108015 0.00000106 VJTIM 2 Mu2.0004 In2.004 In1.013 -0.59520331 0.00009602 0.00002280 0.00000000 VJTIM 2 Mu2.0005 In2.004 In1.013 -0.59347080 0.00397982 0.00409529 0.00001630 VJTIM 2 Mu2.0006 In2.004 In1.013 -0.52643246 0.00087016 0.00094147 0.00000082 VJTIM 2 Mu2.0007 In2.004 In1.013 -0.36932111 0.00002022 -0.00001921 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.013 -0.36899133 0.00003904 0.00007498 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.013 -0.36560698 0.00018884 0.00020516 0.00000004 VJTIM 2 Mu2.0010 In2.004 In1.013 -0.32202528 -0.00019442 -0.00019408 0.00000004 VJTIM 2 Mu2.0011 In2.004 In1.013 -0.31960879 -0.00012370 -0.00011999 0.00000001 VJTIM 2 Mu2.0012 In2.004 In1.013 -0.31622444 0.00013555 0.00009553 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.013 -0.30055026 0.00026686 0.00035378 0.00000009 VJTIM 2 Mu2.0014 In2.004 In1.013 -0.29856864 0.00024119 0.00032640 0.00000008 VJTIM 2 Mu2.0015 In2.004 In1.013 -0.25325443 -0.00102926 -0.00108449 0.00000112 VJTIM 2 Mu2.0016 In2.004 In1.013 -0.24918611 -0.00096513 -0.00104539 0.00000101 VJTIM 2 Mu2.0017 In2.004 In1.013 -0.07268644 -0.00003887 -0.00001644 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.013 -0.02539061 -0.00028139 -0.00003844 0.00000001 VJTIM 2 Mu2.0019 In2.004 In1.013 -0.02330391 -0.00045418 -0.00005870 0.00000003 VJTIM 2 Mu2.0020 In2.004 In1.013 0.02399193 -0.00011090 0.00001639 0.00000000 VJTIM 2 Mu2.0001 In2.004 In1.014 -0.68754132 0.00113317 0.00104942 0.00000119 VJTIM 2 Mu2.0002 In2.004 In1.014 -0.68415697 -0.00054080 -0.00052069 0.00000028 VJTIM 2 Mu2.0003 In2.004 In1.014 -0.61877047 -0.00368966 -0.00364489 0.00001345 VJTIM 2 Mu2.0004 In2.004 In1.014 -0.61711863 0.00301792 0.00313469 0.00000946 VJTIM 2 Mu2.0005 In2.004 In1.014 -0.61538612 0.00337146 0.00337693 0.00001139 VJTIM 2 Mu2.0006 In2.004 In1.014 -0.54834779 -0.00747959 -0.00803544 0.00006010 VJTIM 2 Mu2.0007 In2.004 In1.014 -0.39123644 -0.00001330 -0.00002686 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.014 -0.39090665 -0.00006614 -0.00007321 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.014 -0.38752230 0.00023748 0.00019972 0.00000005 VJTIM 2 Mu2.0010 In2.004 In1.014 -0.34394060 0.00006274 -0.00004839 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.014 -0.34152412 0.00018331 0.00020004 0.00000004 VJTIM 2 Mu2.0012 In2.004 In1.014 -0.33813977 0.00029964 0.00035370 0.00000011 VJTIM 2 Mu2.0013 In2.004 In1.014 -0.32246559 -0.00021088 -0.00025463 0.00000005 VJTIM 2 Mu2.0014 In2.004 In1.014 -0.32048397 0.00009961 0.00018074 0.00000002 VJTIM 2 Mu2.0015 In2.004 In1.014 -0.27516975 -0.00082204 -0.00061410 0.00000050 VJTIM 2 Mu2.0016 In2.004 In1.014 -0.27110143 -0.00074400 -0.00066195 0.00000049 VJTIM 2 Mu2.0017 In2.004 In1.014 -0.09460177 0.00044473 0.00022349 0.00000010 VJTIM 2 Mu2.0018 In2.004 In1.014 -0.04730593 -0.00089645 -0.00023518 0.00000021 VJTIM 2 Mu2.0019 In2.004 In1.014 -0.04521923 -0.00110013 -0.00027206 0.00000030 VJTIM 2 Mu2.0020 In2.004 In1.014 0.00207660 -0.00236616 0.00002979 -0.00000007 VJTIM 2 Mu2.0001 In2.004 In1.015 -0.70722645 0.00134421 0.00121248 0.00000163 VJTIM 2 Mu2.0002 In2.004 In1.015 -0.70384209 -0.00117046 -0.00104729 0.00000123 VJTIM 2 Mu2.0003 In2.004 In1.015 -0.63845560 -0.00739109 -0.00734278 0.00005427 VJTIM 2 Mu2.0004 In2.004 In1.015 -0.63680376 -0.00205673 -0.00201560 0.00000415 VJTIM 2 Mu2.0005 In2.004 In1.015 -0.63507125 0.00255910 0.00260049 0.00000665 VJTIM 2 Mu2.0006 In2.004 In1.015 -0.56803291 0.00368205 0.00383073 0.00001410 VJTIM 2 Mu2.0007 In2.004 In1.015 -0.41092156 -0.00006496 0.00007483 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.015 -0.41059178 -0.00017165 -0.00011757 0.00000002 VJTIM 2 Mu2.0009 In2.004 In1.015 -0.40720743 0.00032400 0.00030370 0.00000010 VJTIM 2 Mu2.0010 In2.004 In1.015 -0.36362573 0.00060430 0.00073281 0.00000044 VJTIM 2 Mu2.0011 In2.004 In1.015 -0.36120924 -0.00088478 -0.00090105 0.00000080 VJTIM 2 Mu2.0012 In2.004 In1.015 -0.35782489 0.00017589 0.00011001 0.00000002 VJTIM 2 Mu2.0013 In2.004 In1.015 -0.34215071 -0.00083062 -0.00056784 0.00000047 VJTIM 2 Mu2.0014 In2.004 In1.015 -0.34016909 0.00064015 0.00067527 0.00000043 VJTIM 2 Mu2.0015 In2.004 In1.015 -0.29485488 -0.00070567 -0.00105369 0.00000074 VJTIM 2 Mu2.0016 In2.004 In1.015 -0.29078656 0.00006054 -0.00009756 -0.00000001 VJTIM 2 Mu2.0017 In2.004 In1.015 -0.11428689 -0.00023337 -0.00010570 0.00000002 VJTIM 2 Mu2.0018 In2.004 In1.015 -0.06699106 -0.00007330 -0.00002430 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.015 -0.06490436 0.00350620 0.00125960 0.00000442 VJTIM 2 Mu2.0020 In2.004 In1.015 -0.01760852 0.00196826 0.00020504 0.00000040 VJTIM 2 Mu2.0001 In2.004 In1.016 -0.72781359 -0.00092959 -0.00085253 0.00000079 VJTIM 2 Mu2.0002 In2.004 In1.016 -0.72442924 -0.00117018 -0.00115569 0.00000135 VJTIM 2 Mu2.0003 In2.004 In1.016 -0.65904274 0.00387823 0.00386645 0.00001499 VJTIM 2 Mu2.0004 In2.004 In1.016 -0.65739091 0.00097648 0.00089955 0.00000088 VJTIM 2 Mu2.0005 In2.004 In1.016 -0.65565839 0.00571064 0.00564918 0.00003226 VJTIM 2 Mu2.0006 In2.004 In1.016 -0.58862006 -0.00013542 -0.00012521 0.00000002 VJTIM 2 Mu2.0007 In2.004 In1.016 -0.43150871 0.00010136 0.00001787 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.016 -0.43117892 0.00010440 0.00012453 0.00000001 VJTIM 2 Mu2.0009 In2.004 In1.016 -0.42779457 0.00029314 0.00028035 0.00000008 VJTIM 2 Mu2.0010 In2.004 In1.016 -0.38421287 -0.00036782 -0.00034488 0.00000013 VJTIM 2 Mu2.0011 In2.004 In1.016 -0.38179639 0.00010325 0.00003624 0.00000000 VJTIM 2 Mu2.0012 In2.004 In1.016 -0.37841204 -0.00003271 -0.00018805 0.00000001 VJTIM 2 Mu2.0013 In2.004 In1.016 -0.36273786 0.00096232 0.00098869 0.00000095 VJTIM 2 Mu2.0014 In2.004 In1.016 -0.36075624 0.00028101 0.00036577 0.00000010 VJTIM 2 Mu2.0015 In2.004 In1.016 -0.31544202 -0.00122040 -0.00162454 0.00000198 VJTIM 2 Mu2.0016 In2.004 In1.016 -0.31137370 -0.00161058 -0.00184106 0.00000297 VJTIM 2 Mu2.0017 In2.004 In1.016 -0.13487404 0.00006544 0.00003154 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.016 -0.08757820 -0.00006303 -0.00002440 0.00000000 VJTIM 2 Mu2.0019 In2.004 In1.016 -0.08549150 -0.00132635 -0.00058192 0.00000077 VJTIM 2 Mu2.0020 In2.004 In1.016 -0.03819567 0.00150573 0.00032163 0.00000048 VJTIM 2 Mu2.0001 In2.004 In1.017 -0.75557694 0.00079686 0.00069633 0.00000055 VJTIM 2 Mu2.0002 In2.004 In1.017 -0.75219259 -0.00127468 -0.00114330 0.00000146 VJTIM 2 Mu2.0003 In2.004 In1.017 -0.68680609 -0.00417548 -0.00400948 0.00001674 VJTIM 2 Mu2.0004 In2.004 In1.017 -0.68515425 0.00020816 0.00020894 0.00000004 VJTIM 2 Mu2.0005 In2.004 In1.017 -0.68342174 0.00429342 0.00415305 0.00001783 VJTIM 2 Mu2.0006 In2.004 In1.017 -0.61638340 -0.00109536 -0.00112632 0.00000123 VJTIM 2 Mu2.0007 In2.004 In1.017 -0.45927205 -0.00004617 -0.00005428 0.00000000 VJTIM 2 Mu2.0008 In2.004 In1.017 -0.45894227 -0.00007147 -0.00003336 0.00000000 VJTIM 2 Mu2.0009 In2.004 In1.017 -0.45555792 0.00040531 0.00033286 0.00000013 VJTIM 2 Mu2.0010 In2.004 In1.017 -0.41197622 0.00013862 -0.00001601 0.00000000 VJTIM 2 Mu2.0011 In2.004 In1.017 -0.40955973 -0.00030169 -0.00028061 0.00000008 VJTIM 2 Mu2.0012 In2.004 In1.017 -0.40617538 0.00009331 0.00003384 0.00000000 VJTIM 2 Mu2.0013 In2.004 In1.017 -0.39050121 -0.00032184 -0.00034018 0.00000011 VJTIM 2 Mu2.0014 In2.004 In1.017 -0.38851958 0.00057617 0.00059014 0.00000034 VJTIM 2 Mu2.0015 In2.004 In1.017 -0.34320537 -0.00101796 -0.00066839 0.00000068 VJTIM 2 Mu2.0016 In2.004 In1.017 -0.33913705 -0.00041247 -0.00049100 0.00000020 VJTIM 2 Mu2.0017 In2.004 In1.017 -0.16263739 -0.00002513 -0.00000861 0.00000000 VJTIM 2 Mu2.0018 In2.004 In1.017 -0.11534155 -0.00071898 -0.00037478 0.00000027 VJTIM 2 Mu2.0019 In2.004 In1.017 -0.11325485 0.00024729 0.00013438 0.00000003 VJTIM 2 Mu2.0020 In2.004 In1.017 -0.06595901 -0.00348475 -0.00126656 0.00000441 VJTIM 2 Mu2.0001 In2.005 In1.007 0.00281296 -0.00002688 0.00000044 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.007 0.00619731 -0.00018159 0.00000682 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.007 0.07158381 -0.00019591 0.00008721 -0.00000002 VJTIM 2 Mu2.0004 In2.005 In1.007 0.07323565 0.00019525 -0.00010418 -0.00000002 VJTIM 2 Mu2.0005 In2.005 In1.007 0.07496816 -0.00030056 0.00008214 -0.00000002 VJTIM 2 Mu2.0006 In2.005 In1.007 0.14200650 0.00030208 -0.00024512 -0.00000007 VJTIM 2 Mu2.0007 In2.005 In1.007 0.29911785 -0.00004791 0.00004514 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.007 0.29944763 0.00000681 -0.00000383 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.008 -0.01417869 -0.00005815 -0.00000567 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.008 -0.01079433 0.00000673 0.00000007 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.008 0.05459216 0.00000502 0.00001421 0.00000000 VJTIM 2 Mu2.0004 In2.005 In1.008 0.05624400 -0.00052559 0.00019431 -0.00000010 VJTIM 2 Mu2.0005 In2.005 In1.008 0.05797651 -0.00021125 0.00006402 -0.00000001 VJTIM 2 Mu2.0006 In2.005 In1.008 0.12501485 -0.00237148 0.00173766 -0.00000412 VJTIM 2 Mu2.0007 In2.005 In1.008 0.28212620 0.00007813 -0.00008366 -0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.008 0.28245598 0.00009261 -0.00009330 -0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.008 0.28584033 0.00002653 -0.00002196 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.009 -0.57841784 0.00009670 0.00009379 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.009 -0.57503349 0.00045790 0.00045104 0.00000021 VJTIM 2 Mu2.0003 In2.005 In1.009 -0.50964699 0.00092280 0.00096836 0.00000089 VJTIM 2 Mu2.0004 In2.005 In1.009 -0.50799515 -0.00034631 -0.00043847 0.00000015 VJTIM 2 Mu2.0005 In2.005 In1.009 -0.50626264 0.00298662 0.00281175 0.00000840 VJTIM 2 Mu2.0006 In2.005 In1.009 -0.43922430 -0.00038688 -0.00043015 0.00000017 VJTIM 2 Mu2.0007 In2.005 In1.009 -0.28211295 0.00001630 0.00001878 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.009 -0.28178317 -0.00001655 -0.00001504 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.009 -0.27839882 0.00002573 0.00005014 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.009 -0.23481712 0.00008137 0.00011986 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.009 -0.23240063 0.00008708 0.00012146 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.009 -0.22901628 0.00004294 0.00005168 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.009 -0.21334211 0.00022256 0.00022072 0.00000005 VJTIM 2 Mu2.0014 In2.005 In1.009 -0.21136048 0.00021979 0.00021573 0.00000005 VJTIM 2 Mu2.0015 In2.005 In1.009 -0.16604627 0.00012465 0.00012532 0.00000002 VJTIM 2 Mu2.0016 In2.005 In1.009 -0.16197795 0.00016565 0.00013889 0.00000002 VJTIM 2 Mu2.0017 In2.005 In1.009 0.01452171 -0.00000588 0.00000048 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.009 0.06181755 -0.00018375 0.00006089 -0.00000001 VJTIM 2 Mu2.0019 In2.005 In1.009 0.06390425 -0.00018106 0.00006249 -0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.009 0.11120009 0.00000406 -0.00000220 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.010 -0.63672740 -0.00032932 -0.00033869 0.00000011 VJTIM 2 Mu2.0002 In2.005 In1.010 -0.63334305 -0.00012089 -0.00011100 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.010 -0.56795656 -0.00225998 -0.00223769 0.00000506 VJTIM 2 Mu2.0004 In2.005 In1.010 -0.56630472 0.00187338 0.00208038 0.00000390 VJTIM 2 Mu2.0005 In2.005 In1.010 -0.56457221 0.00087097 0.00090161 0.00000079 VJTIM 2 Mu2.0006 In2.005 In1.010 -0.49753387 0.01004734 0.01077585 0.00010827 VJTIM 2 Mu2.0007 In2.005 In1.010 -0.34042252 0.00005415 0.00004283 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.010 -0.34009274 -0.00002765 -0.00005848 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.010 -0.33670839 0.00008430 0.00007984 0.00000001 VJTIM 2 Mu2.0010 In2.005 In1.010 -0.29312668 -0.00011553 -0.00015377 0.00000002 VJTIM 2 Mu2.0011 In2.005 In1.010 -0.29071020 0.00011205 0.00013188 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.010 -0.28732585 0.00008404 0.00005661 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.010 -0.27165167 -0.00014301 -0.00009181 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.010 -0.26967005 -0.00004543 -0.00001326 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.010 -0.22435584 -0.00014521 0.00008425 -0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.010 -0.22028751 0.00001369 0.00005454 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.010 -0.04378785 0.00000568 -0.00000230 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.010 0.00350798 0.00089364 -0.00001794 -0.00000002 VJTIM 2 Mu2.0019 In2.005 In1.010 0.00559468 -0.00019252 0.00000594 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.010 0.05289052 0.00034611 -0.00010440 -0.00000004 VJTIM 2 Mu2.0001 In2.005 In1.011 -0.66073950 -0.00010094 -0.00009132 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.011 -0.65735515 -0.00058215 -0.00051224 0.00000030 VJTIM 2 Mu2.0003 In2.005 In1.011 -0.59196865 -0.00033914 -0.00036106 0.00000012 VJTIM 2 Mu2.0004 In2.005 In1.011 -0.59031681 -0.00013232 -0.00008914 0.00000001 VJTIM 2 Mu2.0005 In2.005 In1.011 -0.58858430 -0.00226867 -0.00220120 0.00000499 VJTIM 2 Mu2.0006 In2.005 In1.011 -0.52154596 -0.00041758 -0.00042705 0.00000018 VJTIM 2 Mu2.0007 In2.005 In1.011 -0.36443461 -0.00004487 -0.00009064 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.011 -0.36410483 0.00005524 0.00009449 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.011 -0.36072048 0.00003662 -0.00000611 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.011 -0.31713878 -0.00008823 -0.00012385 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.011 -0.31472229 -0.00008444 -0.00011734 0.00000001 VJTIM 2 Mu2.0012 In2.005 In1.011 -0.31133794 -0.00001457 -0.00001340 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.011 -0.29566377 0.00014052 0.00015182 0.00000002 VJTIM 2 Mu2.0014 In2.005 In1.011 -0.29368214 0.00011362 0.00011919 0.00000001 VJTIM 2 Mu2.0015 In2.005 In1.011 -0.24836793 -0.00007420 -0.00009873 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.011 -0.24429961 -0.00010700 -0.00012647 0.00000001 VJTIM 2 Mu2.0017 In2.005 In1.011 -0.06779995 0.00000143 0.00000076 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.011 -0.02050411 0.00014353 0.00001591 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.011 -0.01841741 0.00012708 0.00001290 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.011 0.02887843 0.00000559 -0.00000086 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.012 -0.72618213 0.00004665 -0.00009003 0.00000000 VJTIM 2 Mu2.0002 In2.005 In1.012 -0.72279778 0.00002496 0.00004842 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.012 -0.65741128 -0.00125407 -0.00114257 0.00000143 VJTIM 2 Mu2.0004 In2.005 In1.012 -0.65575944 -0.00109743 -0.00096756 0.00000106 VJTIM 2 Mu2.0005 In2.005 In1.012 -0.65402693 0.00063840 0.00063821 0.00000041 VJTIM 2 Mu2.0006 In2.005 In1.012 -0.58698860 -0.01158032 -0.01150857 0.00013327 VJTIM 2 Mu2.0007 In2.005 In1.012 -0.42987725 -0.00006458 -0.00007902 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.012 -0.42954746 -0.00007642 -0.00010019 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.012 -0.42616311 0.00001807 0.00003405 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.012 -0.38258141 -0.00002765 -0.00001801 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.012 -0.38016493 0.00003790 0.00003333 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.012 -0.37678058 -0.00000414 -0.00000114 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.012 -0.36110640 0.00044370 0.00055317 0.00000025 VJTIM 2 Mu2.0014 In2.005 In1.012 -0.35912477 -0.00050192 -0.00060693 0.00000030 VJTIM 2 Mu2.0015 In2.005 In1.012 -0.31381056 -0.00001123 0.00003789 0.00000000 VJTIM 2 Mu2.0016 In2.005 In1.012 -0.30974224 0.00001869 -0.00003294 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.012 -0.13324258 0.00010977 0.00007299 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.012 -0.08594674 0.00005653 0.00002748 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.012 -0.08386004 -0.00008967 -0.00004234 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.012 -0.03656421 0.00003490 0.00000733 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.013 -0.74223702 0.00010957 0.00011113 0.00000001 VJTIM 2 Mu2.0002 In2.005 In1.013 -0.73885267 0.00006105 0.00011042 0.00000001 VJTIM 2 Mu2.0003 In2.005 In1.013 -0.67346617 0.00065415 0.00056495 0.00000037 VJTIM 2 Mu2.0004 In2.005 In1.013 -0.67181433 0.00044682 0.00054563 0.00000024 VJTIM 2 Mu2.0005 In2.005 In1.013 -0.67008182 0.00261527 0.00274129 0.00000717 VJTIM 2 Mu2.0006 In2.005 In1.013 -0.60304348 0.00098083 0.00098547 0.00000097 VJTIM 2 Mu2.0007 In2.005 In1.013 -0.44593213 0.00005905 0.00009953 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.013 -0.44560235 -0.00005652 -0.00007025 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.013 -0.44221800 -0.00009289 -0.00001994 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.013 -0.39863630 0.00009135 0.00011530 0.00000001 VJTIM 2 Mu2.0011 In2.005 In1.013 -0.39621981 0.00002896 0.00003803 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.013 -0.39283546 -0.00004979 -0.00004888 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.013 -0.37716128 -0.00025349 -0.00031505 0.00000008 VJTIM 2 Mu2.0014 In2.005 In1.013 -0.37517966 -0.00026866 -0.00030454 0.00000008 VJTIM 2 Mu2.0015 In2.005 In1.013 -0.32986545 -0.00008133 -0.00006561 0.00000001 VJTIM 2 Mu2.0016 In2.005 In1.013 -0.32579713 -0.00003361 -0.00002305 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.013 -0.14929746 0.00001970 0.00001179 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.013 -0.10200163 -0.00005511 -0.00002894 0.00000000 VJTIM 2 Mu2.0019 In2.005 In1.013 -0.09991493 -0.00001480 -0.00000789 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.013 -0.05261909 -0.00001568 -0.00000447 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.014 -0.76415234 -0.00121024 -0.00100406 0.00000122 VJTIM 2 Mu2.0002 In2.005 In1.014 -0.76076799 -0.00004471 -0.00006468 0.00000000 VJTIM 2 Mu2.0003 In2.005 In1.014 -0.69538149 -0.00380640 -0.00368583 0.00001403 VJTIM 2 Mu2.0004 In2.005 In1.014 -0.69372965 -0.00186476 -0.00193675 0.00000361 VJTIM 2 Mu2.0005 In2.005 In1.014 -0.69199714 0.00084752 0.00088385 0.00000075 VJTIM 2 Mu2.0006 In2.005 In1.014 -0.62495881 -0.00809288 -0.00810253 0.00006557 VJTIM 2 Mu2.0007 In2.005 In1.014 -0.46784746 -0.00005719 -0.00008950 0.00000001 VJTIM 2 Mu2.0008 In2.005 In1.014 -0.46751767 -0.00007023 -0.00012556 0.00000001 VJTIM 2 Mu2.0009 In2.005 In1.014 -0.46413332 0.00019960 0.00022461 0.00000004 VJTIM 2 Mu2.0010 In2.005 In1.014 -0.42055162 -0.00027058 -0.00030483 0.00000008 VJTIM 2 Mu2.0011 In2.005 In1.014 -0.41813514 0.00014855 0.00018208 0.00000003 VJTIM 2 Mu2.0012 In2.005 In1.014 -0.41475079 0.00009258 0.00006948 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.014 -0.39907661 -0.00034370 -0.00044340 0.00000015 VJTIM 2 Mu2.0014 In2.005 In1.014 -0.39709499 0.00007523 0.00000935 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.014 -0.35178077 -0.00026979 0.00009473 -0.00000003 VJTIM 2 Mu2.0016 In2.005 In1.014 -0.34771245 0.00027993 0.00029006 0.00000008 VJTIM 2 Mu2.0017 In2.005 In1.014 -0.17121279 -0.00063848 -0.00047924 0.00000031 VJTIM 2 Mu2.0018 In2.005 In1.014 -0.12391695 0.00093428 0.00060123 0.00000056 VJTIM 2 Mu2.0019 In2.005 In1.014 -0.12183025 -0.00003018 -0.00002364 0.00000000 VJTIM 2 Mu2.0020 In2.005 In1.014 -0.07453442 0.00036186 0.00014995 0.00000005 VJTIM 2 Mu2.0001 In2.005 In1.015 -0.78383747 -0.00082618 -0.00072112 0.00000060 VJTIM 2 Mu2.0002 In2.005 In1.015 -0.78045312 0.00020781 0.00015217 0.00000003 VJTIM 2 Mu2.0003 In2.005 In1.015 -0.71506662 -0.00495643 -0.00461246 0.00002286 VJTIM 2 Mu2.0004 In2.005 In1.015 -0.71341478 0.00053865 0.00050665 0.00000027 VJTIM 2 Mu2.0005 In2.005 In1.015 -0.71168227 0.00215819 0.00209019 0.00000451 VJTIM 2 Mu2.0006 In2.005 In1.015 -0.64464393 0.00422279 0.00403994 0.00001706 VJTIM 2 Mu2.0007 In2.005 In1.015 -0.48753258 -0.00011319 -0.00016170 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.015 -0.48720280 -0.00026662 -0.00033233 0.00000009 VJTIM 2 Mu2.0009 In2.005 In1.015 -0.48381845 -0.00010198 -0.00004795 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.015 -0.44023675 0.00001454 0.00000512 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.015 -0.43782026 0.00002145 0.00000466 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.015 -0.43443591 -0.00006371 -0.00003812 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.015 -0.41876173 -0.00014702 0.00023656 -0.00000003 VJTIM 2 Mu2.0014 In2.005 In1.015 -0.41678011 0.00000972 0.00002638 0.00000000 VJTIM 2 Mu2.0015 In2.005 In1.015 -0.37146590 0.00039440 0.00005946 0.00000002 VJTIM 2 Mu2.0016 In2.005 In1.015 -0.36739758 -0.00005144 -0.00003315 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.015 -0.19089791 0.00056152 0.00048225 0.00000027 VJTIM 2 Mu2.0018 In2.005 In1.015 -0.14360208 -0.00065328 -0.00046300 0.00000030 VJTIM 2 Mu2.0019 In2.005 In1.015 -0.14151538 -0.00022597 -0.00016285 0.00000004 VJTIM 2 Mu2.0020 In2.005 In1.015 -0.09421954 -0.00021031 -0.00010654 0.00000002 VJTIM 2 Mu2.0001 In2.005 In1.016 -0.80442461 0.00047167 0.00041574 0.00000020 VJTIM 2 Mu2.0002 In2.005 In1.016 -0.80104026 0.00030647 0.00030785 0.00000009 VJTIM 2 Mu2.0003 In2.005 In1.016 -0.73565376 0.00289624 0.00259710 0.00000752 VJTIM 2 Mu2.0004 In2.005 In1.016 -0.73400193 0.00032120 0.00039109 0.00000013 VJTIM 2 Mu2.0005 In2.005 In1.016 -0.73226941 0.00405358 0.00384627 0.00001559 VJTIM 2 Mu2.0006 In2.005 In1.016 -0.66523108 -0.00022515 -0.00019223 0.00000004 VJTIM 2 Mu2.0007 In2.005 In1.016 -0.50811973 0.00012652 0.00018645 0.00000002 VJTIM 2 Mu2.0008 In2.005 In1.016 -0.50778994 0.00001482 0.00001791 0.00000000 VJTIM 2 Mu2.0009 In2.005 In1.016 -0.50440559 -0.00005022 0.00004450 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.016 -0.46082389 0.00003557 0.00004982 0.00000000 VJTIM 2 Mu2.0011 In2.005 In1.016 -0.45840741 0.00011033 0.00017715 0.00000002 VJTIM 2 Mu2.0012 In2.005 In1.016 -0.45502306 0.00007284 0.00007076 0.00000001 VJTIM 2 Mu2.0013 In2.005 In1.016 -0.43934888 -0.00042857 -0.00053217 0.00000023 VJTIM 2 Mu2.0014 In2.005 In1.016 -0.43736726 -0.00030269 -0.00034205 0.00000010 VJTIM 2 Mu2.0015 In2.005 In1.016 -0.39205304 0.00047925 0.00034603 0.00000017 VJTIM 2 Mu2.0016 In2.005 In1.016 -0.38798472 0.00016422 0.00021050 0.00000003 VJTIM 2 Mu2.0017 In2.005 In1.016 -0.21148506 -0.00011002 -0.00009712 0.00000001 VJTIM 2 Mu2.0018 In2.005 In1.016 -0.16418922 -0.00036813 -0.00028609 0.00000011 VJTIM 2 Mu2.0019 In2.005 In1.016 -0.16210253 -0.00010561 -0.00008166 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.016 -0.11480669 -0.00008053 -0.00004746 0.00000000 VJTIM 2 Mu2.0001 In2.005 In1.017 -0.83218796 -0.00061969 -0.00052251 0.00000032 VJTIM 2 Mu2.0002 In2.005 In1.017 -0.82880361 0.00022714 0.00018499 0.00000004 VJTIM 2 Mu2.0003 In2.005 In1.017 -0.76341711 -0.00317206 -0.00287494 0.00000912 VJTIM 2 Mu2.0004 In2.005 In1.017 -0.76176527 -0.00017091 -0.00015491 0.00000003 VJTIM 2 Mu2.0005 In2.005 In1.017 -0.76003276 0.00303560 0.00278929 0.00000847 VJTIM 2 Mu2.0006 In2.005 In1.017 -0.69299442 -0.00102513 -0.00099340 0.00000102 VJTIM 2 Mu2.0007 In2.005 In1.017 -0.53588307 0.00001294 0.00002455 0.00000000 VJTIM 2 Mu2.0008 In2.005 In1.017 -0.53555329 -0.00022486 -0.00026762 0.00000006 VJTIM 2 Mu2.0009 In2.005 In1.017 -0.53216894 -0.00000451 0.00008018 0.00000000 VJTIM 2 Mu2.0010 In2.005 In1.017 -0.48858724 0.00016406 0.00026105 0.00000004 VJTIM 2 Mu2.0011 In2.005 In1.017 -0.48617075 0.00004960 0.00005093 0.00000000 VJTIM 2 Mu2.0012 In2.005 In1.017 -0.48278640 -0.00001907 -0.00000326 0.00000000 VJTIM 2 Mu2.0013 In2.005 In1.017 -0.46711223 0.00015351 0.00008106 0.00000001 VJTIM 2 Mu2.0014 In2.005 In1.017 -0.46513060 -0.00016948 -0.00019109 0.00000003 VJTIM 2 Mu2.0015 In2.005 In1.017 -0.41981639 -0.00076019 -0.00021976 0.00000017 VJTIM 2 Mu2.0016 In2.005 In1.017 -0.41574807 0.00002975 0.00003892 0.00000000 VJTIM 2 Mu2.0017 In2.005 In1.017 -0.23924841 -0.00006144 -0.00006398 0.00000000 VJTIM 2 Mu2.0018 In2.005 In1.017 -0.19195257 0.00054220 0.00046930 0.00000025 VJTIM 2 Mu2.0019 In2.005 In1.017 -0.18986587 -0.00008021 -0.00006957 0.00000001 VJTIM 2 Mu2.0020 In2.005 In1.017 -0.14257003 0.00022509 0.00015922 0.00000004 VJTIM 2 Mu2.0001 In2.006 In1.007 -0.04783609 0.00004316 0.00001043 0.00000000 VJTIM 2 Mu2.0002 In2.006 In1.007 -0.04445174 0.00012063 0.00002169 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.007 0.02093475 0.00011586 -0.00001113 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.007 0.02258659 -0.00000922 -0.00000205 0.00000000 VJTIM 2 Mu2.0005 In2.006 In1.007 0.02431910 0.00118336 -0.00016436 -0.00000019 VJTIM 2 Mu2.0006 In2.006 In1.007 0.09135744 -0.00022974 0.00012778 -0.00000003 VJTIM 2 Mu2.0007 In2.006 In1.007 0.24846879 -0.00010685 0.00007375 -0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.007 0.24879857 0.00006788 -0.00004456 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.007 0.25218292 -0.00026570 0.00021880 -0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.007 0.29576463 0.00002153 -0.00003417 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.007 0.29818111 0.00015753 -0.00018510 -0.00000003 VJTIM 2 Mu2.0001 In2.006 In1.008 -0.06482774 -0.00014757 -0.00005769 0.00000001 VJTIM 2 Mu2.0002 In2.006 In1.008 -0.06144339 0.00006311 0.00002273 0.00000000 VJTIM 2 Mu2.0003 In2.006 In1.008 0.00394311 -0.00026008 0.00000724 0.00000000 VJTIM 2 Mu2.0004 In2.006 In1.008 0.00559494 0.00122415 -0.00004089 -0.00000005 VJTIM 2 Mu2.0005 In2.006 In1.008 0.00732746 0.00076258 -0.00003154 -0.00000002 VJTIM 2 Mu2.0006 In2.006 In1.008 0.07436579 0.00171229 -0.00079119 -0.00000135 VJTIM 2 Mu2.0007 In2.006 In1.008 0.23147714 -0.00018131 0.00015674 -0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.008 0.23180693 0.00006242 -0.00003757 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.008 0.23519128 -0.00028240 0.00025123 -0.00000007 VJTIM 2 Mu2.0010 In2.006 In1.008 0.27877298 -0.00016959 0.00018087 -0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.008 0.28118946 -0.00000363 0.00000604 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.008 0.28457381 0.00062541 -0.00064180 -0.00000040 VJTIM 2 Mu2.0001 In2.006 In1.009 -0.62906689 -0.00023173 -0.00020701 0.00000005 VJTIM 2 Mu2.0002 In2.006 In1.009 -0.62568254 -0.00099095 -0.00088758 0.00000088 VJTIM 2 Mu2.0003 In2.006 In1.009 -0.56029605 -0.00050468 -0.00047543 0.00000024 VJTIM 2 Mu2.0004 In2.006 In1.009 -0.55864421 -0.00026247 -0.00029910 0.00000008 VJTIM 2 Mu2.0005 In2.006 In1.009 -0.55691170 -0.00465034 -0.00474644 0.00002207 VJTIM 2 Mu2.0006 In2.006 In1.009 -0.48987336 0.00032750 0.00036390 0.00000012 VJTIM 2 Mu2.0007 In2.006 In1.009 -0.33276201 -0.00015946 -0.00012975 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.009 -0.33243223 0.00014949 0.00010879 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.009 -0.32904787 -0.00002516 -0.00008428 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.009 -0.28546617 -0.00011619 -0.00012089 0.00000001 VJTIM 2 Mu2.0011 In2.006 In1.009 -0.28304969 -0.00020249 -0.00023959 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.009 -0.27966534 -0.00054540 -0.00073177 0.00000040 VJTIM 2 Mu2.0013 In2.006 In1.009 -0.26399116 -0.00059641 -0.00066836 0.00000040 VJTIM 2 Mu2.0014 In2.006 In1.009 -0.26200954 -0.00058728 -0.00066813 0.00000039 VJTIM 2 Mu2.0015 In2.006 In1.009 -0.21669533 0.00164144 0.00167965 0.00000276 VJTIM 2 Mu2.0016 In2.006 In1.009 -0.21262700 0.00164856 0.00169144 0.00000279 VJTIM 2 Mu2.0017 In2.006 In1.009 -0.03612734 -0.00000226 -0.00000005 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.009 0.01116849 0.00068961 -0.00004289 -0.00000003 VJTIM 2 Mu2.0019 In2.006 In1.009 0.01325519 0.00070152 -0.00005113 -0.00000004 VJTIM 2 Mu2.0020 In2.006 In1.009 0.06055103 -0.00010756 0.00003582 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.010 -0.68737646 0.00136072 0.00126068 0.00000172 VJTIM 2 Mu2.0002 In2.006 In1.010 -0.68399211 -0.00008703 -0.00009816 0.00000001 VJTIM 2 Mu2.0003 In2.006 In1.010 -0.61860561 0.00230441 0.00242295 0.00000558 VJTIM 2 Mu2.0004 In2.006 In1.010 -0.61695377 -0.00510782 -0.00508212 0.00002596 VJTIM 2 Mu2.0005 In2.006 In1.010 -0.61522126 -0.00282361 -0.00282428 0.00000797 VJTIM 2 Mu2.0006 In2.006 In1.010 -0.54818293 -0.00738718 -0.00794201 0.00005867 VJTIM 2 Mu2.0007 In2.006 In1.010 -0.39107158 -0.00015395 -0.00014520 0.00000002 VJTIM 2 Mu2.0008 In2.006 In1.010 -0.39074179 -0.00006880 -0.00005929 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.010 -0.38735744 -0.00022105 -0.00017237 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.010 -0.34377574 -0.00005567 -0.00006041 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.010 -0.34135926 -0.00019852 -0.00012589 0.00000002 VJTIM 2 Mu2.0012 In2.006 In1.010 -0.33797491 -0.00034260 -0.00046918 0.00000016 VJTIM 2 Mu2.0013 In2.006 In1.010 -0.32230073 -0.00020049 -0.00027798 0.00000006 VJTIM 2 Mu2.0014 In2.006 In1.010 -0.32031911 0.00034809 0.00037527 0.00000013 VJTIM 2 Mu2.0015 In2.006 In1.010 -0.27500489 0.00068782 0.00061043 0.00000042 VJTIM 2 Mu2.0016 In2.006 In1.010 -0.27093657 0.00086351 0.00068308 0.00000059 VJTIM 2 Mu2.0017 In2.006 In1.010 -0.09443691 0.00044014 0.00022607 0.00000010 VJTIM 2 Mu2.0018 In2.006 In1.010 -0.04714107 0.00069616 0.00018064 0.00000013 VJTIM 2 Mu2.0019 In2.006 In1.010 -0.04505437 0.00095904 0.00024250 0.00000023 VJTIM 2 Mu2.0020 In2.006 In1.010 0.00224146 -0.00217826 0.00002942 -0.00000006 VJTIM 2 Mu2.0001 In2.006 In1.011 -0.71138855 0.00016701 0.00015657 0.00000003 VJTIM 2 Mu2.0002 In2.006 In1.011 -0.70800420 0.00082929 0.00077470 0.00000064 VJTIM 2 Mu2.0003 In2.006 In1.011 -0.64261771 0.00016011 0.00013405 0.00000002 VJTIM 2 Mu2.0004 In2.006 In1.011 -0.64096587 0.00047037 0.00052458 0.00000025 VJTIM 2 Mu2.0005 In2.006 In1.011 -0.63923336 0.00258729 0.00270055 0.00000699 VJTIM 2 Mu2.0006 In2.006 In1.011 -0.57219502 0.00031796 0.00032649 0.00000010 VJTIM 2 Mu2.0007 In2.006 In1.011 -0.41508367 0.00006620 0.00010106 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.011 -0.41475389 -0.00011357 -0.00014444 0.00000002 VJTIM 2 Mu2.0009 In2.006 In1.011 -0.41136953 -0.00025441 -0.00024637 0.00000006 VJTIM 2 Mu2.0010 In2.006 In1.011 -0.36778783 0.00011263 0.00013806 0.00000002 VJTIM 2 Mu2.0011 In2.006 In1.011 -0.36537135 0.00018975 0.00024175 0.00000005 VJTIM 2 Mu2.0012 In2.006 In1.011 -0.36198700 0.00038456 0.00052572 0.00000020 VJTIM 2 Mu2.0013 In2.006 In1.011 -0.34631282 0.00016231 0.00017799 0.00000003 VJTIM 2 Mu2.0014 In2.006 In1.011 -0.34433120 0.00017170 0.00018873 0.00000003 VJTIM 2 Mu2.0015 In2.006 In1.011 -0.29901699 -0.00057380 -0.00065027 0.00000037 VJTIM 2 Mu2.0016 In2.006 In1.011 -0.29494866 -0.00056665 -0.00063431 0.00000036 VJTIM 2 Mu2.0017 In2.006 In1.011 -0.11844900 0.00001048 0.00000480 0.00000000 VJTIM 2 Mu2.0018 In2.006 In1.011 -0.07115316 -0.00021608 -0.00008686 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.011 -0.06906647 -0.00020619 -0.00007849 0.00000002 VJTIM 2 Mu2.0020 In2.006 In1.011 -0.02177063 0.00002978 0.00000380 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.012 -0.77683119 0.00132330 0.00108777 0.00000144 VJTIM 2 Mu2.0002 In2.006 In1.012 -0.77344683 -0.00079208 -0.00070617 0.00000056 VJTIM 2 Mu2.0003 In2.006 In1.012 -0.70806034 0.00216348 0.00219771 0.00000475 VJTIM 2 Mu2.0004 In2.006 In1.012 -0.70640850 0.00471283 0.00451037 0.00002126 VJTIM 2 Mu2.0005 In2.006 In1.012 -0.70467599 -0.00097156 -0.00094883 0.00000092 VJTIM 2 Mu2.0006 In2.006 In1.012 -0.63763765 0.00844495 0.00838578 0.00007082 VJTIM 2 Mu2.0007 In2.006 In1.012 -0.48052630 0.00014644 0.00021759 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.012 -0.48019652 0.00014786 0.00019325 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.012 -0.47681217 0.00020212 0.00020819 0.00000004 VJTIM 2 Mu2.0010 In2.006 In1.012 -0.43323047 0.00014645 0.00018085 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.012 -0.43081398 -0.00031519 -0.00035308 0.00000011 VJTIM 2 Mu2.0012 In2.006 In1.012 -0.42742963 0.00015118 0.00011277 0.00000002 VJTIM 2 Mu2.0013 In2.006 In1.012 -0.41175545 0.00014206 0.00007676 0.00000001 VJTIM 2 Mu2.0014 In2.006 In1.012 -0.40977383 -0.00033765 -0.00040721 0.00000014 VJTIM 2 Mu2.0015 In2.006 In1.012 -0.36445962 0.00025576 0.00025974 0.00000007 VJTIM 2 Mu2.0016 In2.006 In1.012 -0.36039130 -0.00023513 0.00011334 -0.00000003 VJTIM 2 Mu2.0017 In2.006 In1.012 -0.18389163 0.00066672 0.00052415 0.00000035 VJTIM 2 Mu2.0018 In2.006 In1.012 -0.13659580 -0.00006247 -0.00004613 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.012 -0.13450910 0.00095207 0.00066393 0.00000063 VJTIM 2 Mu2.0020 In2.006 In1.012 -0.08721326 -0.00033315 -0.00016045 0.00000005 VJTIM 2 Mu2.0001 In2.006 In1.013 -0.79288607 -0.00053416 -0.00044833 0.00000024 VJTIM 2 Mu2.0002 In2.006 In1.013 -0.78950172 -0.00130306 -0.00112009 0.00000146 VJTIM 2 Mu2.0003 In2.006 In1.013 -0.72411523 -0.00058205 -0.00061913 0.00000036 VJTIM 2 Mu2.0004 In2.006 In1.013 -0.72246339 -0.00075145 -0.00062694 0.00000047 VJTIM 2 Mu2.0005 In2.006 In1.013 -0.72073087 -0.00152806 -0.00143250 0.00000219 VJTIM 2 Mu2.0006 In2.006 In1.013 -0.65369254 -0.00071872 -0.00071540 0.00000051 VJTIM 2 Mu2.0007 In2.006 In1.013 -0.49658119 -0.00019510 -0.00017247 0.00000003 VJTIM 2 Mu2.0008 In2.006 In1.013 -0.49625140 0.00017820 0.00016774 0.00000003 VJTIM 2 Mu2.0009 In2.006 In1.013 -0.49286705 0.00007362 0.00017357 0.00000001 VJTIM 2 Mu2.0010 In2.006 In1.013 -0.44928535 -0.00022015 -0.00022761 0.00000005 VJTIM 2 Mu2.0011 In2.006 In1.013 -0.44686887 -0.00008330 -0.00009944 0.00000001 VJTIM 2 Mu2.0012 In2.006 In1.013 -0.44348452 0.00014536 0.00006812 0.00000001 VJTIM 2 Mu2.0013 In2.006 In1.013 -0.42781034 0.00031960 0.00035283 0.00000011 VJTIM 2 Mu2.0014 In2.006 In1.013 -0.42582872 0.00040673 0.00047119 0.00000019 VJTIM 2 Mu2.0015 In2.006 In1.013 -0.38051450 -0.00045323 -0.00057323 0.00000026 VJTIM 2 Mu2.0016 In2.006 In1.013 -0.37644618 -0.00053467 -0.00069399 0.00000037 VJTIM 2 Mu2.0017 In2.006 In1.013 -0.19994652 -0.00015410 -0.00012438 0.00000002 VJTIM 2 Mu2.0018 In2.006 In1.013 -0.15265068 -0.00002461 -0.00001098 0.00000000 VJTIM 2 Mu2.0019 In2.006 In1.013 -0.15056399 -0.00024901 -0.00019338 0.00000005 VJTIM 2 Mu2.0020 In2.006 In1.013 -0.10326815 -0.00007526 -0.00004206 0.00000000 VJTIM 2 Mu2.0001 In2.006 In1.014 -0.81480140 0.00195079 0.00161006 0.00000314 VJTIM 2 Mu2.0002 In2.006 In1.014 -0.81141705 -0.00044520 -0.00039807 0.00000018 VJTIM 2 Mu2.0003 In2.006 In1.014 -0.74603055 0.00364149 0.00326684 0.00001190 VJTIM 2 Mu2.0004 In2.006 In1.014 -0.74437871 0.00438197 0.00396764 0.00001739 VJTIM 2 Mu2.0005 In2.006 In1.014 -0.74264620 -0.00098264 -0.00092211 0.00000091 VJTIM 2 Mu2.0006 In2.006 In1.014 -0.67560786 0.00597245 0.00588767 0.00003516 VJTIM 2 Mu2.0007 In2.006 In1.014 -0.51849651 -0.00008750 -0.00010376 0.00000001 VJTIM 2 Mu2.0008 In2.006 In1.014 -0.51816673 -0.00008878 -0.00009784 0.00000001 VJTIM 2 Mu2.0009 In2.006 In1.014 -0.51478238 -0.00003107 -0.00000974 0.00000000 VJTIM 2 Mu2.0010 In2.006 In1.014 -0.47120068 0.00012504 0.00001398 0.00000000 VJTIM 2 Mu2.0011 In2.006 In1.014 -0.46878419 -0.00009794 -0.00001720 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.014 -0.46539984 -0.00002726 -0.00007572 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.014 -0.44972567 0.00078168 0.00098930 0.00000077 VJTIM 2 Mu2.0014 In2.006 In1.014 -0.44774404 -0.00079895 -0.00098578 0.00000079 VJTIM 2 Mu2.0015 In2.006 In1.014 -0.40242983 -0.00067953 -0.00114396 0.00000078 VJTIM 2 Mu2.0016 In2.006 In1.014 -0.39836151 0.00058079 0.00099162 0.00000058 VJTIM 2 Mu2.0017 In2.006 In1.014 -0.22186185 0.00037847 0.00033000 0.00000012 VJTIM 2 Mu2.0018 In2.006 In1.014 -0.17456601 0.00022990 0.00016840 0.00000004 VJTIM 2 Mu2.0019 In2.006 In1.014 -0.17247931 -0.00044668 -0.00033205 0.00000015 VJTIM 2 Mu2.0020 In2.006 In1.014 -0.12518347 -0.00194022 -0.00131964 0.00000256 VJTIM 2 Mu2.0001 In2.006 In1.015 -0.83448652 0.00262843 0.00217086 0.00000571 VJTIM 2 Mu2.0002 In2.006 In1.015 -0.83110217 -0.00186965 -0.00142578 0.00000267 VJTIM 2 Mu2.0003 In2.006 In1.015 -0.76571568 0.00664674 0.00598867 0.00003981 VJTIM 2 Mu2.0004 In2.006 In1.015 -0.76406384 -0.00039176 -0.00039420 0.00000015 VJTIM 2 Mu2.0005 In2.006 In1.015 -0.76233132 -0.00191636 -0.00176541 0.00000338 VJTIM 2 Mu2.0006 In2.006 In1.015 -0.69529299 -0.00290074 -0.00280150 0.00000813 VJTIM 2 Mu2.0007 In2.006 In1.015 -0.53818164 0.00043600 0.00053573 0.00000023 VJTIM 2 Mu2.0008 In2.006 In1.015 -0.53785185 0.00068059 0.00068823 0.00000047 VJTIM 2 Mu2.0009 In2.006 In1.015 -0.53446750 0.00055267 0.00056486 0.00000031 VJTIM 2 Mu2.0010 In2.006 In1.015 -0.49088580 0.00073707 0.00089031 0.00000066 VJTIM 2 Mu2.0011 In2.006 In1.015 -0.48846932 -0.00116296 -0.00113912 0.00000132 VJTIM 2 Mu2.0012 In2.006 In1.015 -0.48508497 0.00041040 0.00034094 0.00000014 VJTIM 2 Mu2.0013 In2.006 In1.015 -0.46941079 0.00098830 0.00077186 0.00000076 VJTIM 2 Mu2.0014 In2.006 In1.015 -0.46742917 -0.00027455 -0.00028924 0.00000008 VJTIM 2 Mu2.0015 In2.006 In1.015 -0.42211495 0.00051346 0.00083578 0.00000043 VJTIM 2 Mu2.0016 In2.006 In1.015 -0.41804663 -0.00050583 -0.00073528 0.00000037 VJTIM 2 Mu2.0017 In2.006 In1.015 -0.24154697 0.00181051 0.00165120 0.00000299 VJTIM 2 Mu2.0018 In2.006 In1.015 -0.19425113 -0.00084461 -0.00075475 0.00000064 VJTIM 2 Mu2.0019 In2.006 In1.015 -0.19216444 0.00293609 0.00261490 0.00000768 VJTIM 2 Mu2.0020 In2.006 In1.015 -0.14486860 0.00137061 0.00102677 0.00000141 VJTIM 2 Mu2.0001 In2.006 In1.016 -0.85507367 -0.00163639 -0.00133381 0.00000218 VJTIM 2 Mu2.0002 In2.006 In1.016 -0.85168932 -0.00144339 -0.00123403 0.00000178 VJTIM 2 Mu2.0003 In2.006 In1.016 -0.78630282 -0.00320138 -0.00291211 0.00000932 VJTIM 2 Mu2.0004 In2.006 In1.016 -0.78465098 -0.00091894 -0.00075672 0.00000070 VJTIM 2 Mu2.0005 In2.006 In1.016 -0.78291847 -0.00315435 -0.00285003 0.00000899 VJTIM 2 Mu2.0006 In2.006 In1.016 -0.71588013 0.00006599 0.00006288 0.00000000 VJTIM 2 Mu2.0007 In2.006 In1.016 -0.55876878 -0.00023798 -0.00026069 0.00000006 VJTIM 2 Mu2.0008 In2.006 In1.016 -0.55843900 -0.00001733 -0.00000567 0.00000000 VJTIM 2 Mu2.0009 In2.006 In1.016 -0.55505465 0.00015848 0.00022030 0.00000003 VJTIM 2 Mu2.0010 In2.006 In1.016 -0.51147295 -0.00031561 -0.00028538 0.00000009 VJTIM 2 Mu2.0011 In2.006 In1.016 -0.50905647 0.00009744 0.00000758 0.00000000 VJTIM 2 Mu2.0012 In2.006 In1.016 -0.50567211 -0.00052492 -0.00082738 0.00000043 VJTIM 2 Mu2.0013 In2.006 In1.016 -0.48999794 -0.00056616 -0.00047234 0.00000027 VJTIM 2 Mu2.0014 In2.006 In1.016 -0.48801631 0.00019731 0.00024501 0.00000005 VJTIM 2 Mu2.0015 In2.006 In1.016 -0.44270210 0.00003932 0.00023548 0.00000001 VJTIM 2 Mu2.0016 In2.006 In1.016 -0.43863378 0.00036444 0.00043692 0.00000016 VJTIM 2 Mu2.0017 In2.006 In1.016 -0.26213412 -0.00046446 -0.00043234 0.00000020 VJTIM 2 Mu2.0018 In2.006 In1.016 -0.21483828 -0.00014312 -0.00010833 0.00000002 VJTIM 2 Mu2.0019 In2.006 In1.016 -0.21275158 -0.00071911 -0.00061329 0.00000044 VJTIM 2 Mu2.0020 In2.006 In1.016 -0.16545574 0.00114898 0.00090925 0.00000104 VJTIM 2 Mu2.0001 In2.006 In1.017 -0.88283701 0.00163781 0.00130922 0.00000214 VJTIM 2 Mu2.0002 In2.006 In1.017 -0.87945266 -0.00171897 -0.00132745 0.00000228 VJTIM 2 Mu2.0003 In2.006 In1.017 -0.81406617 0.00387503 0.00337256 0.00001307 VJTIM 2 Mu2.0004 In2.006 In1.017 -0.81241433 0.00105249 0.00091120 0.00000096 VJTIM 2 Mu2.0005 In2.006 In1.017 -0.81068182 -0.00270312 -0.00238065 0.00000644 VJTIM 2 Mu2.0006 In2.006 In1.017 -0.74364348 0.00089458 0.00083153 0.00000074 VJTIM 2 Mu2.0007 In2.006 In1.017 -0.58653213 0.00000390 -0.00000023 0.00000000 VJTIM 2 Mu2.0008 In2.006 In1.017 -0.58620235 0.00029296 0.00027781 0.00000008 VJTIM 2 Mu2.0009 In2.006 In1.017 -0.58281799 0.00067001 0.00053029 0.00000036 VJTIM 2 Mu2.0010 In2.006 In1.017 -0.53923629 -0.00012850 -0.00023257 0.00000003 VJTIM 2 Mu2.0011 In2.006 In1.017 -0.53681981 -0.00049628 -0.00043970 0.00000022 VJTIM 2 Mu2.0012 In2.006 In1.017 -0.53343546 0.00012454 -0.00001066 0.00000000 VJTIM 2 Mu2.0013 In2.006 In1.017 -0.51776128 0.00071949 0.00077135 0.00000055 VJTIM 2 Mu2.0014 In2.006 In1.017 -0.51577966 -0.00053963 -0.00050391 0.00000027 VJTIM 2 Mu2.0015 In2.006 In1.017 -0.47046545 0.00014720 -0.00028304 -0.00000004 VJTIM 2 Mu2.0016 In2.006 In1.017 -0.46639712 -0.00011946 -0.00008173 0.00000001 VJTIM 2 Mu2.0017 In2.006 In1.017 -0.28989746 0.00028665 0.00025517 0.00000007 VJTIM 2 Mu2.0018 In2.006 In1.017 -0.24260163 0.00081010 0.00083146 0.00000067 VJTIM 2 Mu2.0019 In2.006 In1.017 -0.24051493 0.00047235 0.00042733 0.00000020 VJTIM 2 Mu2.0020 In2.006 In1.017 -0.19321909 -0.00273698 -0.00240301 0.00000658 VJTIM 2 Mu2.0001 In2.007 In1.007 -0.06318835 0.00007228 0.00002394 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.007 -0.05980399 0.00035008 0.00011220 0.00000004 VJTIM 2 Mu2.0003 In2.007 In1.007 0.00558250 0.00029260 -0.00000913 0.00000000 VJTIM 2 Mu2.0004 In2.007 In1.007 0.00723434 -0.00074594 0.00003094 -0.00000002 VJTIM 2 Mu2.0005 In2.007 In1.007 0.00896685 -0.00060291 0.00002953 -0.00000002 VJTIM 2 Mu2.0006 In2.007 In1.007 0.07600519 0.00010503 -0.00005063 -0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.007 0.23311654 0.00010468 -0.00009469 -0.00000001 VJTIM 2 Mu2.0008 In2.007 In1.007 0.23344632 0.00002426 -0.00002830 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.007 0.23683067 0.00042939 -0.00041288 -0.00000018 VJTIM 2 Mu2.0010 In2.007 In1.007 0.28041238 0.00054444 -0.00055754 -0.00000030 VJTIM 2 Mu2.0011 In2.007 In1.007 0.28282886 0.00029465 -0.00029624 -0.00000009 VJTIM 2 Mu2.0012 In2.007 In1.007 0.28621321 -0.00057576 0.00061302 -0.00000035 VJTIM 2 Mu2.0001 In2.007 In1.008 -0.08017999 -0.00004361 -0.00001166 0.00000000 VJTIM 2 Mu2.0002 In2.007 In1.008 -0.07679564 -0.00003365 -0.00000888 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.008 -0.01140915 0.00048427 0.00003140 0.00000002 VJTIM 2 Mu2.0004 In2.007 In1.008 -0.00975731 0.00184209 0.00010943 0.00000020 VJTIM 2 Mu2.0005 In2.007 In1.008 -0.00802479 -0.00034379 -0.00001508 0.00000001 VJTIM 2 Mu2.0006 In2.007 In1.008 0.05901354 -0.00086943 0.00032738 -0.00000028 VJTIM 2 Mu2.0007 In2.007 In1.008 0.21612489 -0.00015434 0.00015611 -0.00000002 VJTIM 2 Mu2.0008 In2.007 In1.008 0.21645468 -0.00029640 0.00027593 -0.00000008 VJTIM 2 Mu2.0009 In2.007 In1.008 0.21983903 0.00011394 -0.00012158 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.008 0.26342073 -0.00043155 0.00043392 -0.00000019 VJTIM 2 Mu2.0011 In2.007 In1.008 0.26583721 0.00038420 -0.00038260 -0.00000015 VJTIM 2 Mu2.0012 In2.007 In1.008 0.26922156 -0.00042294 0.00043165 -0.00000018 VJTIM 2 Mu2.0013 In2.007 In1.008 0.28489574 0.00015215 -0.00015029 -0.00000002 VJTIM 2 Mu2.0014 In2.007 In1.008 0.28687736 -0.00048433 0.00057127 -0.00000028 VJTIM 2 Mu2.0001 In2.007 In1.009 -0.64441915 -0.00041633 -0.00037817 0.00000016 VJTIM 2 Mu2.0002 In2.007 In1.009 -0.64103479 -0.00193073 -0.00176736 0.00000341 VJTIM 2 Mu2.0003 In2.007 In1.009 -0.57564830 -0.00079547 -0.00083670 0.00000067 VJTIM 2 Mu2.0004 In2.007 In1.009 -0.57399646 0.00167401 0.00171919 0.00000288 VJTIM 2 Mu2.0005 In2.007 In1.009 -0.57226395 0.00244322 0.00239246 0.00000585 VJTIM 2 Mu2.0006 In2.007 In1.009 -0.50522561 -0.00013740 -0.00015196 0.00000002 VJTIM 2 Mu2.0007 In2.007 In1.009 -0.34811426 -0.00000100 -0.00000110 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.009 -0.34778448 0.00006957 0.00005628 0.00000000 VJTIM 2 Mu2.0009 In2.007 In1.009 -0.34440013 0.00009239 0.00002492 0.00000000 VJTIM 2 Mu2.0010 In2.007 In1.009 -0.30081842 -0.00057371 -0.00066738 0.00000038 VJTIM 2 Mu2.0011 In2.007 In1.009 -0.29840194 -0.00042593 -0.00048154 0.00000021 VJTIM 2 Mu2.0012 In2.007 In1.009 -0.29501759 0.00051622 0.00058354 0.00000030 VJTIM 2 Mu2.0013 In2.007 In1.009 -0.27934341 -0.00040429 -0.00041770 0.00000017 VJTIM 2 Mu2.0014 In2.007 In1.009 -0.27736179 -0.00055035 -0.00055345 0.00000030 VJTIM 2 Mu2.0015 In2.007 In1.009 -0.23204758 -0.00073759 -0.00074329 0.00000055 VJTIM 2 Mu2.0016 In2.007 In1.009 -0.22797926 -0.00076931 -0.00078429 0.00000060 VJTIM 2 Mu2.0017 In2.007 In1.009 -0.05147959 0.00002503 0.00000650 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.009 -0.00418376 0.00024052 0.00000612 0.00000000 VJTIM 2 Mu2.0019 In2.007 In1.009 -0.00209706 0.00021814 0.00000290 0.00000000 VJTIM 2 Mu2.0020 In2.007 In1.009 0.04519878 0.00009803 -0.00002507 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.010 -0.70272871 0.00144836 0.00129689 0.00000188 VJTIM 2 Mu2.0002 In2.007 In1.010 -0.69934436 0.00014154 0.00008343 0.00000001 VJTIM 2 Mu2.0003 In2.007 In1.010 -0.63395786 -0.00217315 -0.00215023 0.00000467 VJTIM 2 Mu2.0004 In2.007 In1.010 -0.63230603 -0.00723297 -0.00724398 0.00005240 VJTIM 2 Mu2.0005 In2.007 In1.010 -0.63057351 0.00108589 0.00103767 0.00000113 VJTIM 2 Mu2.0006 In2.007 In1.010 -0.56353518 0.00388407 0.00407643 0.00001583 VJTIM 2 Mu2.0007 In2.007 In1.010 -0.40642383 -0.00024644 -0.00019958 0.00000005 VJTIM 2 Mu2.0008 In2.007 In1.010 -0.40609404 -0.00007717 0.00006855 -0.00000001 VJTIM 2 Mu2.0009 In2.007 In1.010 -0.40270969 -0.00014833 -0.00019665 0.00000003 VJTIM 2 Mu2.0010 In2.007 In1.010 -0.35912799 0.00083774 0.00084568 0.00000071 VJTIM 2 Mu2.0011 In2.007 In1.010 -0.35671151 -0.00058184 -0.00070973 0.00000041 VJTIM 2 Mu2.0012 In2.007 In1.010 -0.35332716 0.00023233 0.00033527 0.00000008 VJTIM 2 Mu2.0013 In2.007 In1.010 -0.33765298 -0.00049511 -0.00050260 0.00000025 VJTIM 2 Mu2.0014 In2.007 In1.010 -0.33567136 0.00091013 0.00066057 0.00000060 VJTIM 2 Mu2.0015 In2.007 In1.010 -0.29035714 -0.00044386 -0.00033956 0.00000015 VJTIM 2 Mu2.0016 In2.007 In1.010 -0.28628882 0.00033462 0.00064286 0.00000022 VJTIM 2 Mu2.0017 In2.007 In1.010 -0.10978916 -0.00035400 -0.00017289 0.00000006 VJTIM 2 Mu2.0018 In2.007 In1.010 -0.06249332 -0.00372703 -0.00129057 0.00000481 VJTIM 2 Mu2.0019 In2.007 In1.010 -0.06040662 -0.00018867 -0.00006421 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.010 -0.01311079 0.00220339 0.00017165 0.00000038 VJTIM 2 Mu2.0001 In2.007 In1.011 -0.72674080 0.00036915 0.00033497 0.00000012 VJTIM 2 Mu2.0002 In2.007 In1.011 -0.72335645 0.00179606 0.00164602 0.00000296 VJTIM 2 Mu2.0003 In2.007 In1.011 -0.65796996 -0.00026767 -0.00024349 0.00000007 VJTIM 2 Mu2.0004 In2.007 In1.011 -0.65631812 0.00032285 0.00027986 0.00000009 VJTIM 2 Mu2.0005 In2.007 In1.011 -0.65458561 -0.00095163 -0.00096847 0.00000092 VJTIM 2 Mu2.0006 In2.007 In1.011 -0.58754727 -0.00016430 -0.00016425 0.00000003 VJTIM 2 Mu2.0007 In2.007 In1.011 -0.43043592 0.00028946 0.00032558 0.00000009 VJTIM 2 Mu2.0008 In2.007 In1.011 -0.43010614 -0.00028282 -0.00030248 0.00000009 VJTIM 2 Mu2.0009 In2.007 In1.011 -0.42672179 0.00006474 0.00015781 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.011 -0.38314008 0.00052854 0.00058784 0.00000031 VJTIM 2 Mu2.0011 In2.007 In1.011 -0.38072360 0.00036833 0.00039361 0.00000014 VJTIM 2 Mu2.0012 In2.007 In1.011 -0.37733925 -0.00044570 -0.00057299 0.00000026 VJTIM 2 Mu2.0013 In2.007 In1.011 -0.36166507 -0.00006775 -0.00008117 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.011 -0.35968345 -0.00008851 -0.00008935 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.011 -0.31436924 0.00001630 0.00001645 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.011 -0.31030091 0.00000048 -0.00001079 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.011 -0.13380125 0.00000814 0.00000294 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.011 -0.08650542 -0.00046760 -0.00020693 0.00000010 VJTIM 2 Mu2.0019 In2.007 In1.011 -0.08441872 -0.00041907 -0.00018524 0.00000008 VJTIM 2 Mu2.0020 In2.007 In1.011 -0.03712288 -0.00005214 -0.00001158 0.00000000 VJTIM 2 Mu2.0001 In2.007 In1.012 -0.79218344 0.00078212 0.00068355 0.00000053 VJTIM 2 Mu2.0002 In2.007 In1.012 -0.78879909 -0.00039338 -0.00038874 0.00000015 VJTIM 2 Mu2.0003 In2.007 In1.012 -0.72341259 -0.00053959 -0.00050199 0.00000027 VJTIM 2 Mu2.0004 In2.007 In1.012 -0.72176075 0.00507218 0.00468701 0.00002377 VJTIM 2 Mu2.0005 In2.007 In1.012 -0.72002824 0.00050687 0.00053253 0.00000027 VJTIM 2 Mu2.0006 In2.007 In1.012 -0.65298990 -0.00472576 -0.00452500 0.00002138 VJTIM 2 Mu2.0007 In2.007 In1.012 -0.49587855 0.00021995 0.00028161 0.00000006 VJTIM 2 Mu2.0008 In2.007 In1.012 -0.49554877 0.00014415 0.00020721 0.00000003 VJTIM 2 Mu2.0009 In2.007 In1.012 -0.49216442 -0.00024757 -0.00026852 0.00000007 VJTIM 2 Mu2.0010 In2.007 In1.012 -0.44858272 -0.00003597 -0.00007297 0.00000000 VJTIM 2 Mu2.0011 In2.007 In1.012 -0.44616623 0.00000563 -0.00000789 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.012 -0.44278188 -0.00002780 0.00002749 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.012 -0.42710771 0.00009504 0.00013679 0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.012 -0.42512608 0.00000739 0.00044623 0.00000000 VJTIM 2 Mu2.0015 In2.007 In1.012 -0.37981187 -0.00004931 -0.00003668 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.012 -0.37574355 0.00044858 0.00004956 0.00000002 VJTIM 2 Mu2.0017 In2.007 In1.012 -0.19924388 -0.00072259 -0.00063484 0.00000046 VJTIM 2 Mu2.0018 In2.007 In1.012 -0.15194805 -0.00013310 -0.00010779 0.00000001 VJTIM 2 Mu2.0019 In2.007 In1.012 -0.14986135 -0.00079371 -0.00058812 0.00000047 VJTIM 2 Mu2.0020 In2.007 In1.012 -0.10256551 0.00023395 0.00012956 0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.013 -0.80823832 -0.00068142 -0.00056501 0.00000039 VJTIM 2 Mu2.0002 In2.007 In1.013 -0.80485397 -0.00209535 -0.00174398 0.00000365 VJTIM 2 Mu2.0003 In2.007 In1.013 -0.73946748 0.00118629 0.00107696 0.00000128 VJTIM 2 Mu2.0004 In2.007 In1.013 -0.73781564 -0.00169956 -0.00153063 0.00000260 VJTIM 2 Mu2.0005 In2.007 In1.013 -0.73608313 0.00035949 0.00042351 0.00000015 VJTIM 2 Mu2.0006 In2.007 In1.013 -0.66904479 0.00036808 0.00035785 0.00000013 VJTIM 2 Mu2.0007 In2.007 In1.013 -0.51193344 -0.00029183 -0.00034850 0.00000010 VJTIM 2 Mu2.0008 In2.007 In1.013 -0.51160366 0.00026898 0.00025179 0.00000007 VJTIM 2 Mu2.0009 In2.007 In1.013 -0.50821930 0.00020369 0.00003731 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.013 -0.46463760 -0.00028776 -0.00032791 0.00000009 VJTIM 2 Mu2.0011 In2.007 In1.013 -0.46222112 -0.00004595 -0.00003872 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.013 -0.45883677 0.00014062 0.00025257 0.00000004 VJTIM 2 Mu2.0013 In2.007 In1.013 -0.44316259 0.00037141 0.00041024 0.00000015 VJTIM 2 Mu2.0014 In2.007 In1.013 -0.44118097 0.00054118 0.00056142 0.00000030 VJTIM 2 Mu2.0015 In2.007 In1.013 -0.39586676 0.00043866 0.00051290 0.00000022 VJTIM 2 Mu2.0016 In2.007 In1.013 -0.39179843 0.00055688 0.00067420 0.00000038 VJTIM 2 Mu2.0017 In2.007 In1.013 -0.21529877 -0.00000457 0.00000683 0.00000000 VJTIM 2 Mu2.0018 In2.007 In1.013 -0.16800293 0.00025811 0.00018808 0.00000005 VJTIM 2 Mu2.0019 In2.007 In1.013 -0.16591624 0.00037736 0.00028416 0.00000011 VJTIM 2 Mu2.0020 In2.007 In1.013 -0.11862040 0.00023332 0.00014449 0.00000003 VJTIM 2 Mu2.0001 In2.007 In1.014 -0.83015365 0.00266951 0.00214224 0.00000572 VJTIM 2 Mu2.0002 In2.007 In1.014 -0.82676930 0.00019178 0.00002194 0.00000000 VJTIM 2 Mu2.0003 In2.007 In1.014 -0.76138280 -0.00021936 -0.00023521 0.00000005 VJTIM 2 Mu2.0004 In2.007 In1.014 -0.75973096 0.00649918 0.00591085 0.00003842 VJTIM 2 Mu2.0005 In2.007 In1.014 -0.75799845 -0.00005412 0.00000919 0.00000000 VJTIM 2 Mu2.0006 In2.007 In1.014 -0.69096011 -0.00308095 -0.00299514 0.00000923 VJTIM 2 Mu2.0007 In2.007 In1.014 -0.53384876 0.00048700 0.00047690 0.00000023 VJTIM 2 Mu2.0008 In2.007 In1.014 -0.53351898 0.00027522 0.00036572 0.00000010 VJTIM 2 Mu2.0009 In2.007 In1.014 -0.53013463 -0.00076598 -0.00082216 0.00000063 VJTIM 2 Mu2.0010 In2.007 In1.014 -0.48655293 0.00133683 0.00129678 0.00000173 VJTIM 2 Mu2.0011 In2.007 In1.014 -0.48413645 -0.00089016 -0.00102591 0.00000091 VJTIM 2 Mu2.0012 In2.007 In1.014 -0.48075209 0.00004189 0.00011515 0.00000000 VJTIM 2 Mu2.0013 In2.007 In1.014 -0.46507792 0.00019018 0.00018807 0.00000004 VJTIM 2 Mu2.0014 In2.007 In1.014 -0.46309629 -0.00089203 -0.00063056 0.00000056 VJTIM 2 Mu2.0015 In2.007 In1.014 -0.41778208 0.00064697 0.00093701 0.00000061 VJTIM 2 Mu2.0016 In2.007 In1.014 -0.41371376 -0.00057988 -0.00094654 0.00000055 VJTIM 2 Mu2.0017 In2.007 In1.014 -0.23721410 0.00212393 0.00192672 0.00000409 VJTIM 2 Mu2.0018 In2.007 In1.014 -0.18991826 -0.00352871 -0.00308761 0.00001090 VJTIM 2 Mu2.0019 In2.007 In1.014 -0.18783156 0.00121826 0.00104489 0.00000127 VJTIM 2 Mu2.0020 In2.007 In1.014 -0.14053572 0.00178070 0.00131036 0.00000233 VJTIM 2 Mu2.0001 In2.007 In1.015 -0.84983877 0.00130753 0.00123284 0.00000161 VJTIM 2 Mu2.0002 In2.007 In1.015 -0.84645442 -0.00081852 -0.00071378 0.00000058 VJTIM 2 Mu2.0003 In2.007 In1.015 -0.78106793 -0.00228990 -0.00204355 0.00000468 VJTIM 2 Mu2.0004 In2.007 In1.015 -0.77941609 -0.00231266 -0.00204790 0.00000474 VJTIM 2 Mu2.0005 In2.007 In1.015 -0.77768358 0.00073393 0.00067434 0.00000049 VJTIM 2 Mu2.0006 In2.007 In1.015 -0.71064524 0.00167703 0.00154630 0.00000259 VJTIM 2 Mu2.0007 In2.007 In1.015 -0.55353389 0.00019556 0.00034315 0.00000007 VJTIM 2 Mu2.0008 In2.007 In1.015 -0.55320411 0.00040163 0.00052924 0.00000021 VJTIM 2 Mu2.0009 In2.007 In1.015 -0.54981975 -0.00007980 -0.00016271 0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.015 -0.50623805 -0.00090374 -0.00080038 0.00000072 VJTIM 2 Mu2.0011 In2.007 In1.015 -0.50382157 0.00071643 0.00057905 0.00000041 VJTIM 2 Mu2.0012 In2.007 In1.015 -0.50043722 -0.00015952 -0.00007841 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.015 -0.48476304 -0.00003901 0.00016121 -0.00000001 VJTIM 2 Mu2.0014 In2.007 In1.015 -0.48278142 0.00011733 -0.00006526 -0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.015 -0.43746721 0.00004411 -0.00012518 -0.00000001 VJTIM 2 Mu2.0016 In2.007 In1.015 -0.43339888 0.00012335 0.00032782 0.00000004 VJTIM 2 Mu2.0017 In2.007 In1.015 -0.25689922 -0.00321748 -0.00317071 0.00001020 VJTIM 2 Mu2.0018 In2.007 In1.015 -0.20960338 0.00326394 0.00294140 0.00000960 VJTIM 2 Mu2.0019 In2.007 In1.015 -0.20751669 -0.00314539 -0.00283977 0.00000893 VJTIM 2 Mu2.0020 In2.007 In1.015 -0.16022085 -0.00193341 -0.00149687 0.00000289 VJTIM 2 Mu2.0001 In2.007 In1.016 -0.87042592 -0.00144791 -0.00122049 0.00000177 VJTIM 2 Mu2.0002 In2.007 In1.016 -0.86704157 -0.00315689 -0.00252308 0.00000797 VJTIM 2 Mu2.0003 In2.007 In1.016 -0.80165507 0.00207305 0.00180129 0.00000373 VJTIM 2 Mu2.0004 In2.007 In1.016 -0.80000323 -0.00085621 -0.00072290 0.00000062 VJTIM 2 Mu2.0005 In2.007 In1.016 -0.79827072 0.00119829 0.00113425 0.00000136 VJTIM 2 Mu2.0006 In2.007 In1.016 -0.73123239 -0.00010229 -0.00008420 0.00000001 VJTIM 2 Mu2.0007 In2.007 In1.016 -0.57412104 -0.00072482 -0.00068058 0.00000049 VJTIM 2 Mu2.0008 In2.007 In1.016 -0.57379125 0.00032206 0.00019591 0.00000006 VJTIM 2 Mu2.0009 In2.007 In1.016 -0.57040690 0.00018381 -0.00006779 -0.00000001 VJTIM 2 Mu2.0010 In2.007 In1.016 -0.52682520 -0.00033500 -0.00030768 0.00000010 VJTIM 2 Mu2.0011 In2.007 In1.016 -0.52440872 -0.00073902 -0.00068871 0.00000051 VJTIM 2 Mu2.0012 In2.007 In1.016 -0.52102437 0.00039670 0.00066809 0.00000027 VJTIM 2 Mu2.0013 In2.007 In1.016 -0.50535019 0.00037276 0.00037042 0.00000014 VJTIM 2 Mu2.0014 In2.007 In1.016 -0.50336857 0.00048192 0.00052649 0.00000025 VJTIM 2 Mu2.0015 In2.007 In1.016 -0.45805435 0.00048110 0.00043425 0.00000021 VJTIM 2 Mu2.0016 In2.007 In1.016 -0.45398603 0.00043760 0.00047440 0.00000021 VJTIM 2 Mu2.0017 In2.007 In1.016 -0.27748637 0.00065064 0.00064756 0.00000042 VJTIM 2 Mu2.0018 In2.007 In1.016 -0.23019053 0.00178310 0.00164618 0.00000294 VJTIM 2 Mu2.0019 In2.007 In1.016 -0.22810383 0.00143240 0.00132297 0.00000190 VJTIM 2 Mu2.0020 In2.007 In1.016 -0.18080800 -0.00147230 -0.00120985 0.00000178 VJTIM 2 Mu2.0001 In2.007 In1.017 -0.89818927 0.00111187 0.00094103 0.00000105 VJTIM 2 Mu2.0002 In2.007 In1.017 -0.89480491 -0.00157978 -0.00129420 0.00000204 VJTIM 2 Mu2.0003 In2.007 In1.017 -0.82941842 -0.00095959 -0.00083548 0.00000080 VJTIM 2 Mu2.0004 In2.007 In1.017 -0.82776658 0.00058667 0.00053129 0.00000031 VJTIM 2 Mu2.0005 In2.007 In1.017 -0.82603407 0.00105480 0.00094413 0.00000100 VJTIM 2 Mu2.0006 In2.007 In1.017 -0.75899573 -0.00041259 -0.00038753 0.00000016 VJTIM 2 Mu2.0007 In2.007 In1.017 -0.60188438 0.00005095 -0.00000723 0.00000000 VJTIM 2 Mu2.0008 In2.007 In1.017 -0.60155460 0.00060020 0.00059933 0.00000036 VJTIM 2 Mu2.0009 In2.007 In1.017 -0.59817025 -0.00043109 -0.00047026 0.00000020 VJTIM 2 Mu2.0010 In2.007 In1.017 -0.55458854 -0.00051305 -0.00076932 0.00000039 VJTIM 2 Mu2.0011 In2.007 In1.017 -0.55217206 0.00001506 -0.00009667 0.00000000 VJTIM 2 Mu2.0012 In2.007 In1.017 -0.54878771 0.00006004 0.00019331 0.00000001 VJTIM 2 Mu2.0013 In2.007 In1.017 -0.53311353 0.00021705 0.00019201 0.00000004 VJTIM 2 Mu2.0014 In2.007 In1.017 -0.53113191 0.00009300 0.00013696 0.00000001 VJTIM 2 Mu2.0015 In2.007 In1.017 -0.48581770 -0.00001713 0.00027601 0.00000000 VJTIM 2 Mu2.0016 In2.007 In1.017 -0.48174938 0.00006896 0.00004244 0.00000000 VJTIM 2 Mu2.0017 In2.007 In1.017 -0.30524971 0.00013518 0.00017003 0.00000002 VJTIM 2 Mu2.0018 In2.007 In1.017 -0.25795388 -0.00291952 -0.00287560 0.00000840 VJTIM 2 Mu2.0019 In2.007 In1.017 -0.25586718 0.00011206 0.00011382 0.00000001 VJTIM 2 Mu2.0020 In2.007 In1.017 -0.20857134 0.00352511 0.00313172 0.00001104 VJTIM 2 Mu2.0001 In2.008 In1.007 -0.09756720 -0.00005203 -0.00002595 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.007 -0.09418285 -0.00020916 -0.00009960 0.00000002 VJTIM 2 Mu2.0003 In2.008 In1.007 -0.02879635 -0.00016367 -0.00002569 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.007 -0.02714451 0.00038911 0.00005984 0.00000002 VJTIM 2 Mu2.0005 In2.008 In1.007 -0.02541200 -0.00004217 -0.00000713 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.007 0.04162633 0.00004236 -0.00001060 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.007 0.19873768 -0.00007276 0.00005559 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.007 0.19906747 0.00004648 -0.00003328 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.007 0.20245182 -0.00002948 0.00002603 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.007 0.24603352 -0.00020513 0.00019145 -0.00000004 VJTIM 2 Mu2.0011 In2.008 In1.007 0.24845000 -0.00017930 0.00017517 -0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.007 0.25183435 -0.00027602 0.00030960 -0.00000009 VJTIM 2 Mu2.0013 In2.008 In1.007 0.26750853 -0.00017034 0.00016509 -0.00000003 VJTIM 2 Mu2.0014 In2.008 In1.007 0.26949015 -0.00027913 0.00027267 -0.00000008 VJTIM 2 Mu2.0001 In2.008 In1.008 -0.11455885 0.00006419 0.00003490 0.00000000 VJTIM 2 Mu2.0002 In2.008 In1.008 -0.11117450 -0.00000642 -0.00000782 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.008 -0.04578800 -0.00013180 -0.00003104 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.008 -0.04413616 -0.00125820 -0.00033407 0.00000042 VJTIM 2 Mu2.0005 In2.008 In1.008 -0.04240365 -0.00003717 -0.00001038 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.008 0.02463469 -0.00024732 0.00003766 -0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.008 0.18174604 0.00008608 -0.00008096 -0.00000001 VJTIM 2 Mu2.0008 In2.008 In1.008 0.18207582 0.00006164 -0.00005672 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.008 0.18546017 -0.00002507 0.00000995 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.008 0.22904187 0.00019373 -0.00017872 -0.00000003 VJTIM 2 Mu2.0011 In2.008 In1.008 0.23145836 0.00003725 -0.00005088 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.008 0.23484271 -0.00010119 0.00011893 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.008 0.25051688 -0.00016258 0.00015005 -0.00000002 VJTIM 2 Mu2.0014 In2.008 In1.008 0.25249851 0.00030150 -0.00028939 -0.00000009 VJTIM 2 Mu2.0015 In2.008 In1.008 0.29781272 -0.00001318 0.00001841 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.009 -0.67879800 0.00029053 0.00025682 0.00000007 VJTIM 2 Mu2.0002 In2.008 In1.009 -0.67541365 0.00126831 0.00112511 0.00000143 VJTIM 2 Mu2.0003 In2.008 In1.009 -0.61002715 0.00052794 0.00052551 0.00000028 VJTIM 2 Mu2.0004 In2.008 In1.009 -0.60837531 -0.00079497 -0.00079679 0.00000063 VJTIM 2 Mu2.0005 In2.008 In1.009 -0.60664280 0.00031565 0.00032319 0.00000010 VJTIM 2 Mu2.0006 In2.008 In1.009 -0.53960447 -0.00006491 -0.00006948 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.009 -0.38249312 0.00004807 0.00004639 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.009 -0.38216333 -0.00009449 -0.00009558 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.009 -0.37877898 -0.00006997 -0.00007302 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.009 -0.33519728 0.00031750 0.00036420 0.00000012 VJTIM 2 Mu2.0011 In2.008 In1.009 -0.33278080 0.00022363 0.00026761 0.00000006 VJTIM 2 Mu2.0012 In2.008 In1.009 -0.32939645 -0.00004064 0.00003887 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.009 -0.31372227 0.00048329 0.00046822 0.00000023 VJTIM 2 Mu2.0014 In2.008 In1.009 -0.31174064 0.00061792 0.00060889 0.00000038 VJTIM 2 Mu2.0015 In2.008 In1.009 -0.26642643 0.00016064 0.00015427 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.009 -0.26235811 0.00020145 0.00017467 0.00000004 VJTIM 2 Mu2.0017 In2.008 In1.009 -0.08585845 -0.00001749 -0.00000871 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.009 -0.03856261 -0.00037326 -0.00005670 0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.009 -0.03647591 -0.00027435 -0.00003502 0.00000001 VJTIM 2 Mu2.0020 In2.008 In1.009 0.01081992 0.00006315 -0.00000394 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.010 -0.73710757 -0.00111106 -0.00098285 0.00000109 VJTIM 2 Mu2.0002 In2.008 In1.010 -0.73372322 -0.00005751 -0.00002270 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.010 -0.66833672 0.00015872 0.00013311 0.00000002 VJTIM 2 Mu2.0004 In2.008 In1.010 -0.66668488 0.00510766 0.00499352 0.00002551 VJTIM 2 Mu2.0005 In2.008 In1.010 -0.66495237 0.00027914 0.00029095 0.00000008 VJTIM 2 Mu2.0006 In2.008 In1.010 -0.59791403 0.00106521 0.00111115 0.00000118 VJTIM 2 Mu2.0007 In2.008 In1.010 -0.44080268 0.00015680 0.00011801 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.010 -0.44047290 0.00011465 0.00007892 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.010 -0.43708855 0.00020675 0.00016329 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.010 -0.39350685 -0.00032511 -0.00029419 0.00000010 VJTIM 2 Mu2.0011 In2.008 In1.010 -0.39109036 0.00021657 0.00007395 0.00000002 VJTIM 2 Mu2.0012 In2.008 In1.010 -0.38770601 0.00008857 0.00015471 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.010 -0.37203183 0.00036926 0.00034755 0.00000013 VJTIM 2 Mu2.0014 In2.008 In1.010 -0.37005021 -0.00069405 -0.00070572 0.00000049 VJTIM 2 Mu2.0015 In2.008 In1.010 -0.32473600 0.00023700 0.00026775 0.00000006 VJTIM 2 Mu2.0016 In2.008 In1.010 -0.32066768 -0.00046791 0.00002523 -0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.010 -0.14416801 0.00006734 0.00003241 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.010 -0.09687218 0.00073321 0.00035460 0.00000026 VJTIM 2 Mu2.0019 In2.008 In1.010 -0.09478548 -0.00073856 -0.00033958 0.00000025 VJTIM 2 Mu2.0020 In2.008 In1.010 -0.04748964 0.00389301 0.00103701 0.00000404 VJTIM 2 Mu2.0001 In2.008 In1.011 -0.76111966 -0.00024738 -0.00021945 0.00000005 VJTIM 2 Mu2.0002 In2.008 In1.011 -0.75773531 -0.00113384 -0.00101637 0.00000115 VJTIM 2 Mu2.0003 In2.008 In1.011 -0.69234881 0.00002873 0.00002485 0.00000000 VJTIM 2 Mu2.0004 In2.008 In1.011 -0.69069697 -0.00029714 -0.00027664 0.00000008 VJTIM 2 Mu2.0005 In2.008 In1.011 -0.68896446 -0.00043131 -0.00042141 0.00000018 VJTIM 2 Mu2.0006 In2.008 In1.011 -0.62192613 -0.00004279 -0.00004161 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.011 -0.46481478 -0.00020723 -0.00020642 0.00000004 VJTIM 2 Mu2.0008 In2.008 In1.011 -0.46448499 0.00022236 0.00022168 0.00000005 VJTIM 2 Mu2.0009 In2.008 In1.011 -0.46110064 0.00011150 0.00011577 0.00000001 VJTIM 2 Mu2.0010 In2.008 In1.011 -0.41751894 -0.00023920 -0.00026625 0.00000006 VJTIM 2 Mu2.0011 In2.008 In1.011 -0.41510246 -0.00018088 -0.00022624 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.011 -0.41171811 -0.00009316 -0.00025989 0.00000002 VJTIM 2 Mu2.0013 In2.008 In1.011 -0.39604393 0.00002760 0.00002342 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.011 -0.39406230 0.00002955 0.00002780 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.011 -0.34874809 0.00011768 0.00014112 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.011 -0.34467977 0.00016503 0.00016987 0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.011 -0.16818011 -0.00000371 -0.00000293 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.011 -0.12088427 0.00030726 0.00016121 0.00000005 VJTIM 2 Mu2.0019 In2.008 In1.011 -0.11879757 0.00020976 0.00010547 0.00000002 VJTIM 2 Mu2.0020 In2.008 In1.011 -0.07150174 -0.00002125 -0.00001165 0.00000000 VJTIM 2 Mu2.0001 In2.008 In1.012 -0.82656229 -0.00074234 -0.00062464 0.00000046 VJTIM 2 Mu2.0002 In2.008 In1.012 -0.82317794 0.00040920 0.00037467 0.00000015 VJTIM 2 Mu2.0003 In2.008 In1.012 -0.75779144 -0.00042641 -0.00042187 0.00000018 VJTIM 2 Mu2.0004 In2.008 In1.012 -0.75613960 -0.00397856 -0.00360571 0.00001435 VJTIM 2 Mu2.0005 In2.008 In1.012 -0.75440709 0.00005541 0.00003449 0.00000000 VJTIM 2 Mu2.0006 In2.008 In1.012 -0.68736876 -0.00103000 -0.00100439 0.00000103 VJTIM 2 Mu2.0007 In2.008 In1.012 -0.53025741 -0.00020397 -0.00025235 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.012 -0.52992762 -0.00006057 -0.00007824 0.00000000 VJTIM 2 Mu2.0009 In2.008 In1.012 -0.52654327 0.00007986 0.00004570 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.012 -0.48296157 0.00000253 0.00002924 0.00000000 VJTIM 2 Mu2.0011 In2.008 In1.012 -0.48054509 -0.00013626 -0.00022762 0.00000003 VJTIM 2 Mu2.0012 In2.008 In1.012 -0.47716074 0.00016517 0.00021021 0.00000003 VJTIM 2 Mu2.0013 In2.008 In1.012 -0.46148656 -0.00001799 -0.00000728 0.00000000 VJTIM 2 Mu2.0014 In2.008 In1.012 -0.45950494 -0.00031359 -0.00029473 0.00000009 VJTIM 2 Mu2.0015 In2.008 In1.012 -0.41419072 -0.00000193 0.00000393 0.00000000 VJTIM 2 Mu2.0016 In2.008 In1.012 -0.41012240 0.00093473 0.00034012 0.00000032 VJTIM 2 Mu2.0017 In2.008 In1.012 -0.23362274 -0.00000853 -0.00001196 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.012 -0.18632690 -0.00002613 -0.00002753 0.00000000 VJTIM 2 Mu2.0019 In2.008 In1.012 -0.18424020 -0.00081186 -0.00069061 0.00000056 VJTIM 2 Mu2.0020 In2.008 In1.012 -0.13694437 0.00021240 0.00014908 0.00000003 VJTIM 2 Mu2.0001 In2.008 In1.013 -0.84261718 0.00050388 0.00040858 0.00000021 VJTIM 2 Mu2.0002 In2.008 In1.013 -0.83923283 0.00137119 0.00113238 0.00000155 VJTIM 2 Mu2.0003 In2.008 In1.013 -0.77384633 -0.00028105 -0.00023378 0.00000007 VJTIM 2 Mu2.0004 In2.008 In1.013 -0.77219449 0.00107744 0.00094335 0.00000102 VJTIM 2 Mu2.0005 In2.008 In1.013 -0.77046198 0.00046926 0.00039910 0.00000019 VJTIM 2 Mu2.0006 In2.008 In1.013 -0.70342364 0.00011645 0.00011168 0.00000001 VJTIM 2 Mu2.0007 In2.008 In1.013 -0.54631229 0.00023231 0.00021150 0.00000005 VJTIM 2 Mu2.0008 In2.008 In1.013 -0.54598251 -0.00023949 -0.00018889 0.00000005 VJTIM 2 Mu2.0009 In2.008 In1.013 -0.54259816 -0.00018532 -0.00014514 0.00000003 VJTIM 2 Mu2.0010 In2.008 In1.013 -0.49901646 0.00013908 0.00015965 0.00000002 VJTIM 2 Mu2.0011 In2.008 In1.013 -0.49659998 0.00004644 0.00010173 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.013 -0.49321562 0.00002615 0.00017527 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.013 -0.47754145 -0.00038036 -0.00034904 0.00000013 VJTIM 2 Mu2.0014 In2.008 In1.013 -0.47555982 -0.00056244 -0.00053639 0.00000030 VJTIM 2 Mu2.0015 In2.008 In1.013 -0.43024561 -0.00029569 -0.00033372 0.00000010 VJTIM 2 Mu2.0016 In2.008 In1.013 -0.42617729 -0.00039911 -0.00038569 0.00000015 VJTIM 2 Mu2.0017 In2.008 In1.013 -0.24967763 -0.00001473 -0.00000458 0.00000000 VJTIM 2 Mu2.0018 In2.008 In1.013 -0.20238179 -0.00018260 -0.00017008 0.00000003 VJTIM 2 Mu2.0019 In2.008 In1.013 -0.20029509 0.00005532 0.00001657 0.00000000 VJTIM 2 Mu2.0020 In2.008 In1.013 -0.15299925 0.00024685 0.00019107 0.00000005 VJTIM 2 Mu2.0001 In2.008 In1.014 -0.86453250 -0.00192359 -0.00152331 0.00000293 VJTIM 2 Mu2.0002 In2.008 In1.014 -0.86114815 0.00002204 0.00009228 0.00000000 VJTIM 2 Mu2.0003 In2.008 In1.014 -0.79576166 -0.00114880 -0.00098785 0.00000113 VJTIM 2 Mu2.0004 In2.008 In1.014 -0.79410982 -0.00454056 -0.00403111 0.00001830 VJTIM 2 Mu2.0005 In2.008 In1.014 -0.79237730 0.00032290 0.00027545 0.00000009 VJTIM 2 Mu2.0006 In2.008 In1.014 -0.72533897 -0.00089474 -0.00084278 0.00000075 VJTIM 2 Mu2.0007 In2.008 In1.014 -0.56822762 -0.00013442 -0.00013706 0.00000002 VJTIM 2 Mu2.0008 In2.008 In1.014 -0.56789784 0.00010153 0.00005428 0.00000001 VJTIM 2 Mu2.0009 In2.008 In1.014 -0.56451348 0.00057709 0.00045098 0.00000026 VJTIM 2 Mu2.0010 In2.008 In1.014 -0.52093178 -0.00061575 -0.00053341 0.00000033 VJTIM 2 Mu2.0011 In2.008 In1.014 -0.51851530 0.00004557 -0.00002740 0.00000000 VJTIM 2 Mu2.0012 In2.008 In1.014 -0.51513095 0.00040298 0.00047467 0.00000019 VJTIM 2 Mu2.0013 In2.008 In1.014 -0.49945677 -0.00048478 -0.00047427 0.00000023 VJTIM 2 Mu2.0014 In2.008 In1.014 -0.49747515 0.00088529 0.00089587 0.00000079 VJTIM 2 Mu2.0015 In2.008 In1.014 -0.45216094 -0.00030575 -0.00030157 0.00000009 VJTIM 2 Mu2.0016 In2.008 In1.014 -0.44809261 0.00003617 -0.00046914 -0.00000002 VJTIM 2 Mu2.0017 In2.008 In1.014 -0.27159295 -0.00041875 -0.00038272 0.00000016 VJTIM 2 Mu2.0018 In2.008 In1.014 -0.22429711 0.00080169 0.00068152 0.00000055 VJTIM 2 Mu2.0019 In2.008 In1.014 -0.22221042 0.00113477 0.00106517 0.00000121 VJTIM 2 Mu2.0020 In2.008 In1.014 -0.17491458 0.00359475 0.00295547 0.00001062 VJTIM 2 Mu2.0001 In2.008 In1.015 -0.88421763 -0.00146176 -0.00125045 0.00000183 VJTIM 2 Mu2.0002 In2.008 In1.015 -0.88083328 0.00090974 0.00071839 0.00000065 VJTIM 2 Mu2.0003 In2.008 In1.015 -0.81544678 -0.00104935 -0.00091361 0.00000096 VJTIM 2 Mu2.0004 In2.008 In1.015 -0.81379494 0.00137510 0.00119337 0.00000164 VJTIM 2 Mu2.0005 In2.008 In1.015 -0.81206243 0.00036215 0.00032015 0.00000012 VJTIM 2 Mu2.0006 In2.008 In1.015 -0.74502409 0.00035977 0.00034356 0.00000012 VJTIM 2 Mu2.0007 In2.008 In1.015 -0.58791274 -0.00039174 -0.00043899 0.00000017 VJTIM 2 Mu2.0008 In2.008 In1.015 -0.58758296 -0.00045877 -0.00036450 0.00000017 VJTIM 2 Mu2.0009 In2.008 In1.015 -0.58419861 -0.00015816 -0.00012335 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.015 -0.54061691 0.00033615 0.00023439 0.00000008 VJTIM 2 Mu2.0011 In2.008 In1.015 -0.53820043 -0.00030983 -0.00054312 0.00000017 VJTIM 2 Mu2.0012 In2.008 In1.015 -0.53481607 -0.00010051 0.00002398 0.00000000 VJTIM 2 Mu2.0013 In2.008 In1.015 -0.51914190 -0.00022837 -0.00018692 0.00000004 VJTIM 2 Mu2.0014 In2.008 In1.015 -0.51716027 0.00009228 0.00008505 0.00000001 VJTIM 2 Mu2.0015 In2.008 In1.015 -0.47184606 -0.00018421 -0.00023430 0.00000004 VJTIM 2 Mu2.0016 In2.008 In1.015 -0.46777774 -0.00030654 -0.00004326 0.00000001 VJTIM 2 Mu2.0017 In2.008 In1.015 -0.29127808 0.00013183 0.00011290 0.00000001 VJTIM 2 Mu2.0018 In2.008 In1.015 -0.24398224 -0.00045406 -0.00043291 0.00000020 VJTIM 2 Mu2.0019 In2.008 In1.015 -0.24189554 -0.00335893 -0.00321196 0.00001079 VJTIM 2 Mu2.0020 In2.008 In1.015 -0.19459970 -0.00361394 -0.00308277 0.00001114 VJTIM 2 Mu2.0001 In2.008 In1.016 -0.90480477 0.00123429 0.00099930 0.00000123 VJTIM 2 Mu2.0002 In2.008 In1.016 -0.90142042 0.00195296 0.00155656 0.00000304 VJTIM 2 Mu2.0003 In2.008 In1.016 -0.83603393 0.00017312 0.00016837 0.00000003 VJTIM 2 Mu2.0004 In2.008 In1.016 -0.83438209 0.00067012 0.00055476 0.00000037 VJTIM 2 Mu2.0005 In2.008 In1.016 -0.83264958 0.00062512 0.00052034 0.00000033 VJTIM 2 Mu2.0006 In2.008 In1.016 -0.76561124 0.00001934 0.00001529 0.00000000 VJTIM 2 Mu2.0007 In2.008 In1.016 -0.60849989 0.00058099 0.00047916 0.00000028 VJTIM 2 Mu2.0008 In2.008 In1.016 -0.60817011 -0.00020782 -0.00016933 0.00000004 VJTIM 2 Mu2.0009 In2.008 In1.016 -0.60478576 -0.00015953 -0.00012015 0.00000002 VJTIM 2 Mu2.0010 In2.008 In1.016 -0.56120405 0.00010658 0.00007584 0.00000001 VJTIM 2 Mu2.0011 In2.008 In1.016 -0.55878757 0.00032310 0.00053592 0.00000017 VJTIM 2 Mu2.0012 In2.008 In1.016 -0.55540322 -0.00032684 0.00002402 -0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.016 -0.53972904 -0.00022724 -0.00020216 0.00000005 VJTIM 2 Mu2.0014 In2.008 In1.016 -0.53774742 -0.00048062 -0.00044590 0.00000021 VJTIM 2 Mu2.0015 In2.008 In1.016 -0.49243321 -0.00034307 -0.00040359 0.00000014 VJTIM 2 Mu2.0016 In2.008 In1.016 -0.48836488 -0.00038233 -0.00045377 0.00000017 VJTIM 2 Mu2.0017 In2.008 In1.016 -0.31186522 0.00021496 0.00018648 0.00000004 VJTIM 2 Mu2.0018 In2.008 In1.016 -0.26456939 -0.00013195 -0.00015063 0.00000002 VJTIM 2 Mu2.0019 In2.008 In1.016 -0.26248269 0.00039557 0.00041626 0.00000016 VJTIM 2 Mu2.0020 In2.008 In1.016 -0.21518685 -0.00185522 -0.00166224 0.00000308 VJTIM 2 Mu2.0001 In2.008 In1.017 -0.93256812 -0.00106077 -0.00085296 0.00000090 VJTIM 2 Mu2.0002 In2.008 In1.017 -0.92918377 0.00125968 0.00098732 0.00000124 VJTIM 2 Mu2.0003 In2.008 In1.017 -0.86379727 -0.00080554 -0.00067460 0.00000054 VJTIM 2 Mu2.0004 In2.008 In1.017 -0.86214543 -0.00057181 -0.00049500 0.00000028 VJTIM 2 Mu2.0005 In2.008 In1.017 -0.86041292 0.00048483 0.00040216 0.00000019 VJTIM 2 Mu2.0006 In2.008 In1.017 -0.79337459 -0.00013460 -0.00011923 0.00000002 VJTIM 2 Mu2.0007 In2.008 In1.017 -0.63626324 -0.00007841 -0.00002980 0.00000000 VJTIM 2 Mu2.0008 In2.008 In1.017 -0.63593345 -0.00040886 -0.00030614 0.00000013 VJTIM 2 Mu2.0009 In2.008 In1.017 -0.63254910 0.00004918 0.00003483 0.00000000 VJTIM 2 Mu2.0010 In2.008 In1.017 -0.58896740 0.00037402 0.00054496 0.00000020 VJTIM 2 Mu2.0011 In2.008 In1.017 -0.58655092 -0.00015228 -0.00027301 0.00000004 VJTIM 2 Mu2.0012 In2.008 In1.017 -0.58316657 0.00004349 0.00022305 0.00000001 VJTIM 2 Mu2.0013 In2.008 In1.017 -0.56749239 -0.00027371 -0.00025575 0.00000007 VJTIM 2 Mu2.0014 In2.008 In1.017 -0.56551076 0.00002285 0.00003003 0.00000000 VJTIM 2 Mu2.0015 In2.008 In1.017 -0.52019655 -0.00016026 -0.00013131 0.00000002 VJTIM 2 Mu2.0016 In2.008 In1.017 -0.51612823 -0.00015383 -0.00022500 0.00000003 VJTIM 2 Mu2.0017 In2.008 In1.017 -0.33962857 -0.00039104 -0.00033571 0.00000013 VJTIM 2 Mu2.0018 In2.008 In1.017 -0.29233273 -0.00023104 -0.00019086 0.00000004 VJTIM 2 Mu2.0019 In2.008 In1.017 -0.29024603 0.00028924 0.00025297 0.00000007 VJTIM 2 Mu2.0020 In2.008 In1.017 -0.24295020 0.00476487 0.00447315 0.00002131 VJTIM 2 Mu2.0001 In2.009 In1.007 -0.11856491 -0.00012436 -0.00008127 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.007 -0.11518056 0.00006024 0.00003811 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.007 -0.04979407 0.00069006 0.00018548 0.00000013 VJTIM 2 Mu2.0004 In2.009 In1.007 -0.04814223 0.00076516 0.00019707 0.00000015 VJTIM 2 Mu2.0005 In2.009 In1.007 -0.04640972 -0.00017199 -0.00004291 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.007 0.02062862 0.00019800 -0.00002263 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.007 0.17773997 -0.00010295 0.00005715 -0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.007 0.17806975 -0.00011098 0.00006311 -0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.007 0.18145410 0.00002655 -0.00001683 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.007 0.22503581 -0.00074362 0.00068780 -0.00000051 VJTIM 2 Mu2.0011 In2.009 In1.007 0.22745229 0.00065324 -0.00061115 -0.00000040 VJTIM 2 Mu2.0012 In2.009 In1.007 0.23083664 -0.00015380 0.00014380 -0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.007 0.24651082 0.00057564 -0.00055259 -0.00000032 VJTIM 2 Mu2.0014 In2.009 In1.007 0.24849244 -0.00065513 0.00062987 -0.00000041 VJTIM 2 Mu2.0015 In2.009 In1.007 0.29380665 0.00006461 -0.00006726 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.007 0.29787498 -0.00008319 0.00008264 -0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.008 -0.13555656 -0.00001771 -0.00001481 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.008 -0.13217221 0.00004972 0.00001825 0.00000000 VJTIM 2 Mu2.0003 In2.009 In1.008 -0.06678571 0.00061366 0.00021509 0.00000013 VJTIM 2 Mu2.0004 In2.009 In1.008 -0.06513388 -0.00026050 -0.00008198 0.00000002 VJTIM 2 Mu2.0005 In2.009 In1.008 -0.06340136 -0.00014144 -0.00004811 0.00000001 VJTIM 2 Mu2.0006 In2.009 In1.008 0.00363697 -0.00000696 0.00000024 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.008 0.16074832 0.00004211 -0.00003453 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.008 0.16107811 -0.00009422 0.00007104 -0.00000001 VJTIM 2 Mu2.0009 In2.009 In1.008 0.16446246 0.00008916 -0.00006346 -0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.008 0.20804416 0.00036362 -0.00031343 -0.00000011 VJTIM 2 Mu2.0011 In2.009 In1.008 0.21046064 0.00059336 -0.00051926 -0.00000031 VJTIM 2 Mu2.0012 In2.009 In1.008 0.21384499 -0.00012204 0.00010577 -0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.008 0.22951917 0.00048713 -0.00044643 -0.00000022 VJTIM 2 Mu2.0014 In2.009 In1.008 0.23150079 0.00028777 -0.00026222 -0.00000008 VJTIM 2 Mu2.0015 In2.009 In1.008 0.27681501 0.00016015 -0.00015948 -0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.008 0.28088333 0.00013428 -0.00013258 -0.00000002 VJTIM 2 Mu2.0001 In2.009 In1.009 -0.69979571 0.00046301 0.00043261 0.00000020 VJTIM 2 Mu2.0002 In2.009 In1.009 -0.69641136 -0.00026036 -0.00023847 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.009 -0.63102487 -0.00190910 -0.00187262 0.00000358 VJTIM 2 Mu2.0004 In2.009 In1.009 -0.62937303 -0.00187043 -0.00182846 0.00000342 VJTIM 2 Mu2.0005 In2.009 In1.009 -0.62764052 0.00049503 0.00048199 0.00000024 VJTIM 2 Mu2.0006 In2.009 In1.009 -0.56060218 -0.00033763 -0.00034865 0.00000012 VJTIM 2 Mu2.0007 In2.009 In1.009 -0.40349083 -0.00024701 -0.00026470 0.00000007 VJTIM 2 Mu2.0008 In2.009 In1.009 -0.40316105 -0.00019602 -0.00021093 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.009 -0.39977670 0.00005292 0.00005576 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.009 -0.35619499 0.00108038 0.00123009 0.00000133 VJTIM 2 Mu2.0011 In2.009 In1.009 -0.35377851 -0.00108601 -0.00123867 0.00000135 VJTIM 2 Mu2.0012 In2.009 In1.009 -0.35039416 0.00025220 0.00028568 0.00000007 VJTIM 2 Mu2.0013 In2.009 In1.009 -0.33471998 -0.00132477 -0.00142037 0.00000188 VJTIM 2 Mu2.0014 In2.009 In1.009 -0.33273836 0.00131653 0.00141585 0.00000186 VJTIM 2 Mu2.0015 In2.009 In1.009 -0.28742415 -0.00027426 -0.00025389 0.00000007 VJTIM 2 Mu2.0016 In2.009 In1.009 -0.28335582 0.00024277 0.00021313 0.00000005 VJTIM 2 Mu2.0017 In2.009 In1.009 -0.10685616 -0.00004399 -0.00002122 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.009 -0.05956033 -0.00081942 -0.00026162 0.00000021 VJTIM 2 Mu2.0019 In2.009 In1.009 -0.05747363 0.00083117 0.00025433 0.00000021 VJTIM 2 Mu2.0020 In2.009 In1.009 -0.01017779 -0.00045169 -0.00002446 0.00000001 VJTIM 2 Mu2.0001 In2.009 In1.010 -0.75810528 0.00000990 0.00002554 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.010 -0.75472093 -0.00066324 -0.00049700 0.00000033 VJTIM 2 Mu2.0003 In2.009 In1.010 -0.68933443 -0.00171464 -0.00156812 0.00000269 VJTIM 2 Mu2.0004 In2.009 In1.010 -0.68768259 0.00094154 0.00082614 0.00000078 VJTIM 2 Mu2.0005 In2.009 In1.010 -0.68595008 0.00031913 0.00029562 0.00000009 VJTIM 2 Mu2.0006 In2.009 In1.010 -0.61891175 0.00013148 0.00013049 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.010 -0.46180040 -0.00007849 -0.00009474 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.010 -0.46147061 0.00014527 0.00016738 0.00000002 VJTIM 2 Mu2.0009 In2.009 In1.010 -0.45808626 0.00043786 0.00037206 0.00000016 VJTIM 2 Mu2.0010 In2.009 In1.010 -0.41450456 -0.00071166 -0.00080668 0.00000057 VJTIM 2 Mu2.0011 In2.009 In1.010 -0.41208808 -0.00089692 -0.00099593 0.00000089 VJTIM 2 Mu2.0012 In2.009 In1.010 -0.40870373 0.00033009 0.00032975 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.010 -0.39302955 -0.00113803 -0.00118976 0.00000135 VJTIM 2 Mu2.0014 In2.009 In1.010 -0.39104793 -0.00096075 -0.00102126 0.00000098 VJTIM 2 Mu2.0015 In2.009 In1.010 -0.34573371 -0.00039727 -0.00040340 0.00000016 VJTIM 2 Mu2.0016 In2.009 In1.010 -0.34166539 -0.00032957 -0.00034512 0.00000011 VJTIM 2 Mu2.0017 In2.009 In1.010 -0.16516573 -0.00000109 0.00000214 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.010 -0.11786989 0.00043240 0.00024691 0.00000011 VJTIM 2 Mu2.0019 In2.009 In1.010 -0.11578319 0.00073062 0.00041311 0.00000030 VJTIM 2 Mu2.0020 In2.009 In1.010 -0.06848736 -0.00009067 -0.00003181 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.011 -0.78211737 -0.00063423 -0.00050570 0.00000032 VJTIM 2 Mu2.0002 In2.009 In1.011 -0.77873302 0.00027063 0.00023108 0.00000006 VJTIM 2 Mu2.0003 In2.009 In1.011 -0.71334653 -0.00051226 -0.00043496 0.00000022 VJTIM 2 Mu2.0004 In2.009 In1.011 -0.71169469 -0.00047745 -0.00040401 0.00000019 VJTIM 2 Mu2.0005 In2.009 In1.011 -0.70996218 0.00007461 0.00005831 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.011 -0.64292384 0.00001652 0.00004381 0.00000000 VJTIM 2 Mu2.0007 In2.009 In1.011 -0.48581249 -0.00018722 -0.00015850 0.00000003 VJTIM 2 Mu2.0008 In2.009 In1.011 -0.48548271 -0.00021385 -0.00019519 0.00000004 VJTIM 2 Mu2.0009 In2.009 In1.011 -0.48209836 0.00004629 0.00004386 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.011 -0.43851665 -0.00091825 -0.00103833 0.00000095 VJTIM 2 Mu2.0011 In2.009 In1.011 -0.43610017 0.00092375 0.00104766 0.00000097 VJTIM 2 Mu2.0012 In2.009 In1.011 -0.43271582 -0.00021035 -0.00023428 0.00000005 VJTIM 2 Mu2.0013 In2.009 In1.011 -0.41704164 -0.00016311 -0.00019330 0.00000003 VJTIM 2 Mu2.0014 In2.009 In1.011 -0.41506002 0.00015155 0.00017856 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.011 -0.36974581 -0.00015916 -0.00018080 0.00000003 VJTIM 2 Mu2.0016 In2.009 In1.011 -0.36567748 0.00014104 0.00016220 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.011 -0.18917782 -0.00065480 -0.00048754 0.00000032 VJTIM 2 Mu2.0018 In2.009 In1.011 -0.14188199 0.00064136 0.00043538 0.00000028 VJTIM 2 Mu2.0019 In2.009 In1.011 -0.13979529 -0.00065931 -0.00044182 0.00000029 VJTIM 2 Mu2.0020 In2.009 In1.011 -0.09249945 0.00039306 0.00018268 0.00000007 VJTIM 2 Mu2.0001 In2.009 In1.012 -0.84756001 0.00009950 0.00008096 0.00000001 VJTIM 2 Mu2.0002 In2.009 In1.012 -0.84417566 -0.00028564 -0.00019066 0.00000005 VJTIM 2 Mu2.0003 In2.009 In1.012 -0.77878916 -0.00003469 -0.00004061 0.00000000 VJTIM 2 Mu2.0004 In2.009 In1.012 -0.77713732 0.00076039 0.00067886 0.00000052 VJTIM 2 Mu2.0005 In2.009 In1.012 -0.77540481 -0.00006817 -0.00003197 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.012 -0.70836647 -0.00011748 -0.00010786 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.012 -0.55125512 -0.00008853 -0.00002514 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.012 -0.55092534 0.00019618 0.00014182 0.00000003 VJTIM 2 Mu2.0009 In2.009 In1.012 -0.54754099 0.00012435 0.00008131 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.012 -0.50395929 0.00004598 0.00003341 0.00000000 VJTIM 2 Mu2.0011 In2.009 In1.012 -0.50154280 -0.00009344 -0.00011198 0.00000001 VJTIM 2 Mu2.0012 In2.009 In1.012 -0.49815845 0.00003046 0.00003264 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.012 -0.48248427 -0.00002353 -0.00003423 0.00000000 VJTIM 2 Mu2.0014 In2.009 In1.012 -0.48050265 -0.00021848 -0.00022236 0.00000005 VJTIM 2 Mu2.0015 In2.009 In1.012 -0.43518844 -0.00000183 -0.00000205 0.00000000 VJTIM 2 Mu2.0016 In2.009 In1.012 -0.43112012 -0.00008918 -0.00008547 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.012 -0.25462045 0.00005291 0.00004396 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.012 -0.20732462 -0.00000763 -0.00000545 0.00000000 VJTIM 2 Mu2.0019 In2.009 In1.012 -0.20523792 0.00009350 0.00008272 0.00000001 VJTIM 2 Mu2.0020 In2.009 In1.012 -0.15794208 -0.00003098 -0.00002245 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.013 -0.86361489 0.00072441 0.00043834 0.00000032 VJTIM 2 Mu2.0002 In2.009 In1.013 -0.86023054 -0.00017857 -0.00012961 0.00000002 VJTIM 2 Mu2.0003 In2.009 In1.013 -0.79484405 0.00174411 0.00147366 0.00000257 VJTIM 2 Mu2.0004 In2.009 In1.013 -0.79319221 0.00179674 0.00151428 0.00000272 VJTIM 2 Mu2.0005 In2.009 In1.013 -0.79145969 -0.00034724 -0.00029061 0.00000010 VJTIM 2 Mu2.0006 In2.009 In1.013 -0.72442136 0.00042724 0.00039093 0.00000017 VJTIM 2 Mu2.0007 In2.009 In1.013 -0.56731001 0.00006442 0.00017634 0.00000001 VJTIM 2 Mu2.0008 In2.009 In1.013 -0.56698023 0.00001134 0.00010795 0.00000000 VJTIM 2 Mu2.0009 In2.009 In1.013 -0.56359587 -0.00008295 -0.00009734 0.00000001 VJTIM 2 Mu2.0010 In2.009 In1.013 -0.52001417 0.00056339 0.00058319 0.00000033 VJTIM 2 Mu2.0011 In2.009 In1.013 -0.51759769 -0.00038293 -0.00039082 0.00000015 VJTIM 2 Mu2.0012 In2.009 In1.013 -0.51421334 0.00006445 0.00006715 0.00000000 VJTIM 2 Mu2.0013 In2.009 In1.013 -0.49853916 0.00110206 0.00114928 0.00000127 VJTIM 2 Mu2.0014 In2.009 In1.013 -0.49655754 -0.00118283 -0.00124321 0.00000147 VJTIM 2 Mu2.0015 In2.009 In1.013 -0.45124332 0.00035364 0.00036262 0.00000013 VJTIM 2 Mu2.0016 In2.009 In1.013 -0.44717500 -0.00030776 -0.00030742 0.00000009 VJTIM 2 Mu2.0017 In2.009 In1.013 -0.27067534 0.00062653 0.00057266 0.00000036 VJTIM 2 Mu2.0018 In2.009 In1.013 -0.22337950 -0.00038063 -0.00034232 0.00000013 VJTIM 2 Mu2.0019 In2.009 In1.013 -0.22129281 0.00023748 0.00021332 0.00000005 VJTIM 2 Mu2.0020 In2.009 In1.013 -0.17399697 -0.00023461 -0.00018332 0.00000004 VJTIM 2 Mu2.0001 In2.009 In1.014 -0.88553022 -0.00006968 -0.00003475 0.00000000 VJTIM 2 Mu2.0002 In2.009 In1.014 -0.88214587 -0.00183387 -0.00128703 0.00000236 VJTIM 2 Mu2.0003 In2.009 In1.014 -0.81675937 0.00178433 0.00148775 0.00000265 VJTIM 2 Mu2.0004 In2.009 In1.014 -0.81510753 -0.00100334 -0.00080819 0.00000081 VJTIM 2 Mu2.0005 In2.009 In1.014 -0.81337502 -0.00059065 -0.00047203 0.00000028 VJTIM 2 Mu2.0006 In2.009 In1.014 -0.74633668 -0.00008237 -0.00007561 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.014 -0.58922533 -0.00066723 -0.00068291 0.00000046 VJTIM 2 Mu2.0008 In2.009 In1.014 -0.58889555 0.00097793 0.00099076 0.00000097 VJTIM 2 Mu2.0009 In2.009 In1.014 -0.58551120 0.00101802 0.00087335 0.00000089 VJTIM 2 Mu2.0010 In2.009 In1.014 -0.54192950 -0.00096960 -0.00103739 0.00000101 VJTIM 2 Mu2.0011 In2.009 In1.014 -0.53951301 -0.00098787 -0.00107236 0.00000106 VJTIM 2 Mu2.0012 In2.009 In1.014 -0.53612866 0.00051588 0.00049181 0.00000025 VJTIM 2 Mu2.0013 In2.009 In1.014 -0.52045449 0.00128060 0.00132643 0.00000170 VJTIM 2 Mu2.0014 In2.009 In1.014 -0.51847286 0.00099528 0.00104526 0.00000104 VJTIM 2 Mu2.0015 In2.009 In1.014 -0.47315865 0.00021930 0.00022918 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.014 -0.46909033 0.00013662 0.00013616 0.00000002 VJTIM 2 Mu2.0017 In2.009 In1.014 -0.29259067 0.00018140 0.00017725 0.00000003 VJTIM 2 Mu2.0018 In2.009 In1.014 -0.24529483 0.00080798 0.00074197 0.00000060 VJTIM 2 Mu2.0019 In2.009 In1.014 -0.24320813 0.00094221 0.00088497 0.00000083 VJTIM 2 Mu2.0020 In2.009 In1.014 -0.19591229 -0.00006615 -0.00005919 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.015 -0.90521534 0.00043407 0.00030645 0.00000013 VJTIM 2 Mu2.0002 In2.009 In1.015 -0.90183099 0.00045064 0.00028844 0.00000013 VJTIM 2 Mu2.0003 In2.009 In1.015 -0.83644450 0.00037038 0.00030003 0.00000011 VJTIM 2 Mu2.0004 In2.009 In1.015 -0.83479266 0.00010734 0.00008073 0.00000001 VJTIM 2 Mu2.0005 In2.009 In1.015 -0.83306014 -0.00001502 -0.00001763 0.00000000 VJTIM 2 Mu2.0006 In2.009 In1.015 -0.76602181 0.00013251 0.00011642 0.00000002 VJTIM 2 Mu2.0007 In2.009 In1.015 -0.60891046 0.00041206 0.00035081 0.00000014 VJTIM 2 Mu2.0008 In2.009 In1.015 -0.60858068 -0.00030490 -0.00021907 0.00000007 VJTIM 2 Mu2.0009 In2.009 In1.015 -0.60519632 -0.00032915 -0.00028705 0.00000009 VJTIM 2 Mu2.0010 In2.009 In1.015 -0.56161462 0.00051769 0.00055801 0.00000029 VJTIM 2 Mu2.0011 In2.009 In1.015 -0.55919814 0.00013416 0.00015002 0.00000002 VJTIM 2 Mu2.0012 In2.009 In1.015 -0.55581379 -0.00013647 -0.00012111 0.00000002 VJTIM 2 Mu2.0013 In2.009 In1.015 -0.54013961 0.00024504 0.00026908 0.00000007 VJTIM 2 Mu2.0014 In2.009 In1.015 -0.53815799 -0.00018331 -0.00019068 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.015 -0.49284377 0.00013067 0.00012908 0.00000002 VJTIM 2 Mu2.0016 In2.009 In1.015 -0.48877545 -0.00001943 -0.00002165 0.00000000 VJTIM 2 Mu2.0017 In2.009 In1.015 -0.31227579 0.00005130 0.00003299 0.00000000 VJTIM 2 Mu2.0018 In2.009 In1.015 -0.26497995 -0.00032271 -0.00030440 0.00000010 VJTIM 2 Mu2.0019 In2.009 In1.015 -0.26289326 -0.00018367 -0.00017023 0.00000003 VJTIM 2 Mu2.0020 In2.009 In1.015 -0.21559742 -0.00001506 -0.00001319 0.00000000 VJTIM 2 Mu2.0001 In2.009 In1.016 -0.92580249 0.00082207 0.00049209 0.00000040 VJTIM 2 Mu2.0002 In2.009 In1.016 -0.92241814 -0.00051103 -0.00035793 0.00000018 VJTIM 2 Mu2.0003 In2.009 In1.016 -0.85703164 0.00154582 0.00124120 0.00000192 VJTIM 2 Mu2.0004 In2.009 In1.016 -0.85537980 0.00166096 0.00133781 0.00000222 VJTIM 2 Mu2.0005 In2.009 In1.016 -0.85364729 -0.00029319 -0.00022948 0.00000007 VJTIM 2 Mu2.0006 In2.009 In1.016 -0.78660896 0.00033714 0.00029264 0.00000010 VJTIM 2 Mu2.0007 In2.009 In1.016 -0.62949761 0.00038162 0.00032967 0.00000013 VJTIM 2 Mu2.0008 In2.009 In1.016 -0.62916782 0.00041069 0.00040454 0.00000017 VJTIM 2 Mu2.0009 In2.009 In1.016 -0.62578347 -0.00000789 -0.00003375 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.016 -0.58220177 0.00101797 0.00105882 0.00000108 VJTIM 2 Mu2.0011 In2.009 In1.016 -0.57978529 -0.00133931 -0.00139657 0.00000187 VJTIM 2 Mu2.0012 In2.009 In1.016 -0.57640094 0.00032992 0.00033331 0.00000011 VJTIM 2 Mu2.0013 In2.009 In1.016 -0.56072676 0.00088591 0.00091020 0.00000081 VJTIM 2 Mu2.0014 In2.009 In1.016 -0.55874513 -0.00101806 -0.00103253 0.00000105 VJTIM 2 Mu2.0015 In2.009 In1.016 -0.51343092 0.00037140 0.00037901 0.00000014 VJTIM 2 Mu2.0016 In2.009 In1.016 -0.50936260 -0.00037993 -0.00038811 0.00000015 VJTIM 2 Mu2.0017 In2.009 In1.016 -0.33286294 0.00106077 0.00100472 0.00000107 VJTIM 2 Mu2.0018 In2.009 In1.016 -0.28556710 -0.00053973 -0.00055322 0.00000030 VJTIM 2 Mu2.0019 In2.009 In1.016 -0.28348040 0.00082261 0.00084724 0.00000070 VJTIM 2 Mu2.0020 In2.009 In1.016 -0.23618457 -0.00037451 -0.00034628 0.00000013 VJTIM 2 Mu2.0001 In2.009 In1.017 -0.95356583 0.00046497 0.00030434 0.00000014 VJTIM 2 Mu2.0002 In2.009 In1.017 -0.95018148 -0.00034332 -0.00024631 0.00000008 VJTIM 2 Mu2.0003 In2.009 In1.017 -0.88479499 0.00089043 0.00070299 0.00000063 VJTIM 2 Mu2.0004 In2.009 In1.017 -0.88314315 0.00040927 0.00031922 0.00000013 VJTIM 2 Mu2.0005 In2.009 In1.017 -0.88141064 -0.00018007 -0.00014058 0.00000003 VJTIM 2 Mu2.0006 In2.009 In1.017 -0.81437230 0.00011929 0.00010021 0.00000001 VJTIM 2 Mu2.0007 In2.009 In1.017 -0.65726095 0.00004367 0.00008875 0.00000000 VJTIM 2 Mu2.0008 In2.009 In1.017 -0.65693117 0.00043905 0.00033102 0.00000015 VJTIM 2 Mu2.0009 In2.009 In1.017 -0.65354682 -0.00003704 -0.00001336 0.00000000 VJTIM 2 Mu2.0010 In2.009 In1.017 -0.60996511 0.00060724 0.00059986 0.00000036 VJTIM 2 Mu2.0011 In2.009 In1.017 -0.60754863 -0.00036051 -0.00037021 0.00000013 VJTIM 2 Mu2.0012 In2.009 In1.017 -0.60416428 0.00009848 0.00009603 0.00000001 VJTIM 2 Mu2.0013 In2.009 In1.017 -0.58849010 0.00061369 0.00059378 0.00000036 VJTIM 2 Mu2.0014 In2.009 In1.017 -0.58650848 -0.00015791 -0.00016814 0.00000003 VJTIM 2 Mu2.0015 In2.009 In1.017 -0.54119427 0.00022620 0.00024068 0.00000005 VJTIM 2 Mu2.0016 In2.009 In1.017 -0.53712594 -0.00007697 -0.00007808 0.00000001 VJTIM 2 Mu2.0017 In2.009 In1.017 -0.36062628 0.00048271 0.00045875 0.00000022 VJTIM 2 Mu2.0018 In2.009 In1.017 -0.31333045 -0.00045227 -0.00049066 0.00000022 VJTIM 2 Mu2.0019 In2.009 In1.017 -0.31124375 0.00024558 0.00025491 0.00000006 VJTIM 2 Mu2.0020 In2.009 In1.017 -0.26394791 -0.00021294 -0.00020416 0.00000004 ATVX 1 Mu1.0001 Se1.024 0.11230304 0.00018295 -0.00012566 -0.00000002 ATVX 1 Mu1.0002 Se1.024 0.11392417 0.00035821 -0.00024900 -0.00000009 ATVX 1 Mu1.0003 Se1.024 0.18293518 -0.00000357 0.00000463 0.00000000 ATVX 1 Mu1.0004 Se1.024 0.20974348 -0.00000823 0.00001007 0.00000000 ATVX 1 Mu1.0005 Se1.024 0.21196823 0.00000725 -0.00001067 0.00000000 ATVX 1 Mu1.0006 Se1.024 0.21358937 -0.00000464 0.00000247 0.00000000 ATVX 1 Mu1.0007 Se1.024 0.25912601 -0.00000588 0.00000687 0.00000000 ATVX 1 Mu1.0008 Se1.024 0.25923974 -0.00002154 0.00002639 0.00000000 ATVX 1 Mu1.0009 Se1.024 0.26086088 -0.00003094 0.00003920 0.00000000 ATVX 1 Mu1.0010 Se1.024 0.27851433 0.00002215 -0.00003189 0.00000000 ATVX 1 Mu1.0011 Se1.024 0.28260037 -0.00002549 0.00003611 0.00000000 ATVX 1 Mu1.0001 Se1.025 0.13580529 0.00055842 -0.00045154 -0.00000025 ATVX 1 Mu1.0002 Se1.025 0.13742643 0.00109264 -0.00089203 -0.00000097 ATVX 1 Mu1.0003 Se1.025 0.20643743 -0.00000245 0.00000369 0.00000000 ATVX 1 Mu1.0004 Se1.025 0.23324574 -0.00001628 0.00001975 0.00000000 ATVX 1 Mu1.0005 Se1.025 0.23547049 0.00005749 -0.00006704 0.00000000 ATVX 1 Mu1.0006 Se1.025 0.23709163 0.00007226 -0.00008174 -0.00000001 ATVX 1 Mu1.0007 Se1.025 0.28262827 -0.00001437 0.00001788 0.00000000 ATVX 1 Mu1.0008 Se1.025 0.28274200 0.00003217 -0.00004414 0.00000000 ATVX 1 Mu1.0009 Se1.025 0.28436313 0.00009521 -0.00012302 -0.00000001 ATVX 1 Mu1.0001 Se1.026 0.14956169 0.00009562 -0.00008387 -0.00000001 ATVX 1 Mu1.0002 Se1.026 0.15118283 0.00018901 -0.00016649 -0.00000003 ATVX 1 Mu1.0003 Se1.026 0.22019383 0.00001700 -0.00002146 0.00000000 ATVX 1 Mu1.0004 Se1.026 0.24700214 -0.00000951 0.00001223 0.00000000 ATVX 1 Mu1.0005 Se1.026 0.24922689 -0.00048470 0.00059646 -0.00000029 ATVX 1 Mu1.0006 Se1.026 0.25084803 -0.00092464 0.00113704 -0.00000105 ATVX 1 Mu1.0007 Se1.026 0.29638467 0.00000800 -0.00001269 0.00000000 ATVX 1 Mu1.0008 Se1.026 0.29649840 -0.00026733 0.00035571 -0.00000010 ATVX 1 Mu1.0009 Se1.026 0.29811953 -0.00049360 0.00065532 -0.00000032 ATVX 1 Mu1.0001 Se1.027 0.16762145 0.00061483 -0.00060163 -0.00000037 ATVX 1 Mu1.0002 Se1.027 0.16924259 0.00118845 -0.00117132 -0.00000139 ATVX 1 Mu1.0003 Se1.027 0.23825359 0.00002062 -0.00003272 0.00000000 ATVX 1 Mu1.0004 Se1.027 0.26506190 0.00000054 -0.00000619 0.00000000 ATVX 1 Mu1.0005 Se1.027 0.26728665 0.00017971 -0.00021404 -0.00000004 ATVX 1 Mu1.0006 Se1.027 0.26890779 0.00034468 -0.00042389 -0.00000015 ATVX 1 Mu1.0001 Se1.028 0.17765756 0.00012233 -0.00012018 -0.00000001 ATVX 1 Mu1.0002 Se1.028 0.17927870 0.00019435 -0.00019370 -0.00000004 ATVX 1 Mu1.0003 Se1.028 0.24828970 -0.00005781 0.00010474 -0.00000001 ATVX 1 Mu1.0004 Se1.028 0.27509800 0.00000029 -0.00000169 0.00000000 ATVX 1 Mu1.0005 Se1.028 0.27732276 0.00042878 -0.00054276 -0.00000023 ATVX 1 Mu1.0006 Se1.028 0.27894390 0.00082326 -0.00104698 -0.00000086 ATVX 1 Mu1.0001 Se1.029 0.20553962 0.00034484 -0.00038427 -0.00000013 ATVX 1 Mu1.0002 Se1.029 0.20716076 0.00066719 -0.00074691 -0.00000050 ATVX 1 Mu1.0003 Se1.029 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Mu1.0001 Se1.031 In2.009 In2.009 0.16004774 -0.00226092 0.00207032 -0.00000468 VJAIP 1 Mu1.0002 Se1.031 In2.009 In2.009 0.16343209 0.00053431 -0.00050075 -0.00000027 VJAIP 1 Mu1.0003 Se1.031 In2.009 In2.009 0.23047043 -0.00034690 0.00042294 -0.00000015 VJAIP 1 Mu1.0001 Se1.032 In2.009 In2.009 0.18133609 0.00002307 -0.00003643 0.00000000 VJAIP 1 Mu1.0002 Se1.032 In2.009 In2.009 0.18472044 0.00000527 -0.00000312 0.00000000 VJAIP 1 Mu1.0003 Se1.032 In2.009 In2.009 0.25175878 0.00005155 -0.00003777 0.00000000 VJAIP 1 Mu1.0001 Se1.033 In2.009 In2.009 0.19652978 0.00004486 -0.00004419 0.00000000 VJAIP 1 Mu1.0002 Se1.033 In2.009 In2.009 0.19991413 0.00012333 -0.00013743 -0.00000002 VJAIP 1 Mu1.0003 Se1.033 In2.009 In2.009 0.26695246 -0.00003644 0.00004555 0.00000000 VJAIP 1 Mu1.0001 Se1.034 In2.009 In2.009 0.20783652 -0.00185147 0.00200290 -0.00000371 VJAIP 1 Mu1.0002 Se1.034 In2.009 In2.009 0.21122087 0.00034605 -0.00037782 -0.00000013 VJAIP 1 Mu1.0003 Se1.034 In2.009 In2.009 0.27825920 0.00012170 -0.00014522 -0.00000002 VJAIP 1 Mu1.0001 Se1.035 In2.009 In2.009 0.21173763 0.00159228 -0.00174658 -0.00000278 VJAIP 1 Mu1.0002 Se1.035 In2.009 In2.009 0.21512198 -0.00059548 0.00067256 -0.00000040 VJAIP 1 Mu1.0003 Se1.035 In2.009 In2.009 0.28216031 -0.00003591 0.00004991 0.00000000 VJAIP 1 Mu1.0001 Se1.036 In2.009 In2.009 0.21641011 0.00016799 -0.00019356 -0.00000003 VJAIP 1 Mu1.0002 Se1.036 In2.009 In2.009 0.21979446 -0.00000212 -0.00000138 0.00000000 VJAIP 1 Mu1.0003 Se1.036 In2.009 In2.009 0.28683280 -0.00012726 0.00015477 -0.00000002 VJAIP 1 Mu1.0001 Se1.037 In2.009 In2.009 0.23176366 -0.00115278 0.00132227 -0.00000152 VJAIP 1 Mu1.0002 Se1.037 In2.009 In2.009 0.23514801 0.00019889 -0.00022570 -0.00000004 VJAIP 1 Mu1.0001 Se1.038 In2.009 In2.009 0.24371606 -0.00103154 0.00121266 -0.00000125 VJAIP 1 Mu1.0002 Se1.038 In2.009 In2.009 0.24710041 0.00015028 -0.00018632 -0.00000003 VJAIP 1 Mu1.0001 Se1.039 In2.009 In2.009 0.24845582 -0.00081177 0.00096876 -0.00000079 VJAIP 1 Mu1.0002 Se1.039 In2.009 In2.009 0.25184017 0.00021863 -0.00023724 -0.00000005 VJAIP 1 Mu1.0001 Se1.040 In2.009 In2.009 0.27118842 -0.00190515 0.00233755 -0.00000445 VJAIP 1 Mu1.0002 Se1.040 In2.009 In2.009 0.27457277 0.00044292 -0.00055577 -0.00000025 VJAIP 1 Mu1.0001 Se1.041 In2.009 In2.009 0.28577265 0.00129422 -0.00161086 -0.00000208 VJAIP 1 Mu1.0002 Se1.041 In2.009 In2.009 0.28915700 -0.00037460 0.00048192 -0.00000018 VJAIP 1 Mu1.0001 Se2.014 In2.004 In1.017 0.27842207 0.00015900 -0.00022203 -0.00000004 VJAIP 1 Mu1.0002 Se2.014 In2.004 In1.017 0.28180642 -0.00018764 0.00026672 -0.00000005 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.013 0.29176199 -0.00021364 0.00032342 -0.00000007 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.013 0.29514634 -0.00033517 0.00046527 -0.00000016 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.014 0.26984667 0.00064647 -0.00082940 -0.00000054 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.014 0.27323102 0.00004183 -0.00004486 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.014 0.29784289 0.00019983 -0.00029061 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.015 0.25016154 0.00039731 -0.00049581 -0.00000020 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.015 0.25354589 -0.00034475 0.00043914 -0.00000015 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.015 0.27815777 0.00013511 -0.00021871 -0.00000003 VJAIP 1 Mu1.0002 Se2.015 In2.005 In1.015 0.28154212 -0.00008194 0.00013365 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.016 0.22957439 -0.00027132 0.00034114 -0.00000009 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.016 0.23295875 -0.00046565 0.00058949 -0.00000027 VJAIP 1 Mu1.0003 Se2.014 In2.005 In1.016 0.29999708 -0.00033258 0.00044064 -0.00000015 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.016 0.25757062 -0.00003269 0.00009491 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.005 In1.016 0.26095497 -0.00013400 0.00022683 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.005 In1.017 0.20181105 0.00033629 -0.00037733 -0.00000013 VJAIP 1 Mu1.0002 Se2.014 In2.005 In1.017 0.20519540 -0.00039167 0.00045462 -0.00000018 VJAIP 1 Mu1.0003 Se2.014 In2.005 In1.017 0.27223374 -0.00007906 0.00010794 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.005 In1.017 0.22980728 0.00015015 -0.00019730 -0.00000003 VJAIP 1 Mu1.0002 Se2.015 In2.005 In1.017 0.23319163 -0.00011996 0.00017540 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.005 In1.017 0.28160903 -0.00019160 0.00032409 -0.00000006 VJAIP 1 Mu1.0002 Se2.016 In2.005 In1.017 0.28499338 0.00004677 -0.00013324 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.012 0.25716782 0.00045870 -0.00055191 -0.00000025 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.012 0.26055217 -0.00045004 0.00056027 -0.00000025 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.012 0.28516405 0.00033074 -0.00039057 -0.00000013 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.012 0.28854840 -0.00011515 0.00015011 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.013 0.24111293 -0.00009808 0.00012898 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.013 0.24449729 -0.00075423 0.00091829 -0.00000069 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.013 0.26910916 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Mu1.0002 Se2.015 In2.006 In1.015 0.23089306 0.00011311 -0.00014878 -0.00000002 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.015 0.29793140 0.00002842 -0.00005921 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.015 0.27931046 0.00043809 -0.00066306 -0.00000029 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.015 0.28269482 0.00047327 -0.00053732 -0.00000025 VJAIP 1 Mu1.0001 Se2.014 In2.006 In1.016 0.17892534 -0.00030627 0.00030283 -0.00000009 VJAIP 1 Mu1.0002 Se2.014 In2.006 In1.016 0.18230969 -0.00082527 0.00085137 -0.00000070 VJAIP 1 Mu1.0003 Se2.014 In2.006 In1.016 0.24934802 0.00065751 -0.00077992 -0.00000051 VJAIP 1 Mu1.0001 Se2.015 In2.006 In1.016 0.20692157 -0.00041253 0.00043481 -0.00000018 VJAIP 1 Mu1.0002 Se2.015 In2.006 In1.016 0.21030592 -0.00119557 0.00131343 -0.00000157 VJAIP 1 Mu1.0003 Se2.015 In2.006 In1.016 0.27734425 0.00089503 -0.00107267 -0.00000096 VJAIP 1 Mu1.0001 Se2.016 In2.006 In1.016 0.25872332 -0.00042253 0.00060160 -0.00000025 VJAIP 1 Mu1.0002 Se2.016 In2.006 In1.016 0.26210767 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Mu1.0002 Se2.017 In2.006 In1.017 0.26116528 -0.00020449 0.00022848 -0.00000005 VJAIP 1 Mu1.0001 Se2.018 In2.006 In1.017 0.28622413 -0.00067323 0.00089317 -0.00000060 VJAIP 1 Mu1.0002 Se2.018 In2.006 In1.017 0.28960848 0.00118919 -0.00157667 -0.00000187 VJAIP 1 Mu1.0001 Se2.019 In2.006 In1.017 0.29397245 -0.00020515 0.00026654 -0.00000005 VJAIP 1 Mu1.0002 Se2.019 In2.006 In1.017 0.29735680 0.00046289 -0.00060538 -0.00000028 VJAIP 1 Mu1.0001 Se2.020 In2.006 In1.017 0.29529604 0.00019803 -0.00023998 -0.00000005 VJAIP 1 Mu1.0002 Se2.020 In2.006 In1.017 0.29868039 0.00030495 -0.00039730 -0.00000012 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.012 0.24181557 -0.00046836 0.00055190 -0.00000026 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.012 0.24519992 0.00037373 -0.00045360 -0.00000017 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.012 0.26981180 -0.00004836 0.00005277 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.012 0.27319615 0.00005190 -0.00006590 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.013 0.22576068 -0.00013734 0.00016001 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.013 0.22914503 0.00055637 -0.00063970 -0.00000036 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.013 0.29618337 0.00002958 -0.00001325 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.013 0.25375691 -0.00030800 0.00038730 -0.00000012 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.013 0.25714126 0.00010167 -0.00009352 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.014 0.20384536 -0.00083942 0.00091797 -0.00000077 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.014 0.20722971 0.00027428 -0.00030360 -0.00000008 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.014 0.27426805 -0.00126192 0.00147732 -0.00000186 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.014 0.23184159 -0.00010930 0.00009112 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.014 0.23522594 0.00073177 -0.00086441 -0.00000063 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.014 0.28364334 0.00056605 -0.00074781 -0.00000042 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.014 0.28702769 0.00076088 -0.00095567 -0.00000073 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.015 0.18416023 -0.00059456 0.00057810 -0.00000034 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.015 0.18754458 0.00052487 -0.00054026 -0.00000028 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.015 0.25458292 -0.00038498 0.00051942 -0.00000020 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.015 0.21215646 -0.00011500 0.00007632 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.015 0.21554081 -0.00021209 0.00027053 -0.00000006 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.015 0.28257915 -0.00008003 0.00016152 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.015 0.26395821 0.00011389 -0.00017615 -0.00000002 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.015 0.26734256 -0.00064703 0.00082418 -0.00000053 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.015 0.29077917 -0.00055487 0.00076975 -0.00000043 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.015 0.29416352 0.00047870 -0.00065805 -0.00000032 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.016 0.16357309 0.00012657 -0.00010361 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.016 0.16695744 0.00055473 -0.00051630 -0.00000029 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.016 0.23399577 0.00015941 -0.00017889 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.016 0.19156932 -0.00041279 0.00046603 -0.00000019 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.016 0.19495367 0.00036300 -0.00033947 -0.00000012 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.016 0.26199200 -0.00046147 0.00055038 -0.00000025 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.016 0.24337107 -0.00044902 0.00056439 -0.00000025 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.016 0.24675542 0.00001173 0.00002872 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.016 0.27019202 0.00033284 -0.00046260 -0.00000015 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.016 0.27357637 0.00047932 -0.00068807 -0.00000033 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.016 0.29863523 -0.00022324 0.00028637 -0.00000006 VJAIP 1 Mu1.0001 Se2.014 In2.007 In1.017 0.13580974 -0.00038432 0.00030558 -0.00000012 VJAIP 1 Mu1.0002 Se2.014 In2.007 In1.017 0.13919409 0.00043129 -0.00035297 -0.00000015 VJAIP 1 Mu1.0003 Se2.014 In2.007 In1.017 0.20623243 -0.00033075 0.00035938 -0.00000012 VJAIP 1 Mu1.0001 Se2.015 In2.007 In1.017 0.16380597 -0.00026565 0.00022727 -0.00000006 VJAIP 1 Mu1.0002 Se2.015 In2.007 In1.017 0.16719032 0.00020066 -0.00016706 -0.00000003 VJAIP 1 Mu1.0003 Se2.015 In2.007 In1.017 0.23422866 -0.00012249 0.00012995 -0.00000002 VJAIP 1 Mu1.0001 Se2.016 In2.007 In1.017 0.21560772 0.00009561 -0.00012735 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.007 In1.017 0.21899207 -0.00025952 0.00032393 -0.00000008 VJAIP 1 Mu1.0003 Se2.016 In2.007 In1.017 0.28603041 -0.00004119 0.00004825 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.007 In1.017 0.24242868 -0.00031372 0.00041124 -0.00000013 VJAIP 1 Mu1.0002 Se2.017 In2.007 In1.017 0.24581303 0.00036864 -0.00049443 -0.00000018 VJAIP 1 Mu1.0001 Se2.018 In2.007 In1.017 0.27087188 0.00056394 -0.00071058 -0.00000040 VJAIP 1 Mu1.0002 Se2.018 In2.007 In1.017 0.27425623 -0.00071372 0.00091303 -0.00000065 VJAIP 1 Mu1.0001 Se2.019 In2.007 In1.017 0.27862020 0.00048963 -0.00061488 -0.00000030 VJAIP 1 Mu1.0002 Se2.019 In2.007 In1.017 0.28200455 -0.00026870 0.00033777 -0.00000009 VJAIP 1 Mu1.0001 Se2.020 In2.007 In1.017 0.27994379 0.00049263 -0.00063983 -0.00000032 VJAIP 1 Mu1.0002 Se2.020 In2.007 In1.017 0.28332814 -0.00039618 0.00051824 -0.00000021 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.010 0.29689144 0.00019705 -0.00024100 -0.00000005 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.011 0.27287935 0.00004635 -0.00006084 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.011 0.27626370 0.00013598 -0.00015947 -0.00000002 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.012 0.20743672 0.00013159 -0.00013800 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.012 0.21082107 -0.00009583 0.00010808 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.012 0.27785940 -0.00029237 0.00035344 -0.00000010 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.012 0.23543294 -0.00011388 0.00012553 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.012 0.23881730 0.00003858 -0.00004826 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.012 0.28723470 -0.00005980 0.00009007 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.012 0.29061905 -0.00004957 0.00006017 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.013 0.19138183 0.00003069 -0.00002899 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.013 0.19476618 -0.00016234 0.00018015 -0.00000003 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.013 0.26180452 -0.00020796 0.00024585 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.013 0.21937806 0.00017804 -0.00020624 -0.00000004 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.013 0.22276241 0.00013711 -0.00018387 -0.00000003 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.013 0.28980074 -0.00000934 0.00001448 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.013 0.27117981 0.00020939 -0.00027992 -0.00000006 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.013 0.27456416 0.00014599 -0.00021556 -0.00000003 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.013 0.29800076 -0.00013305 0.00018842 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.014 0.16946650 0.00037548 -0.00036629 -0.00000014 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.014 0.17285085 0.00017523 -0.00017608 -0.00000003 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.014 0.23988919 0.00042979 -0.00048196 -0.00000021 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.014 0.19746273 -0.00008198 0.00009803 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.014 0.20084708 -0.00000682 -0.00000508 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.014 0.26788542 -0.00054438 0.00064355 -0.00000035 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.014 0.24926448 -0.00037888 0.00049297 -0.00000019 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.014 0.25264883 -0.00041466 0.00048920 -0.00000020 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.014 0.27608544 0.00025088 -0.00036660 -0.00000009 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.014 0.27946979 0.00007501 -0.00008751 -0.00000001 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.015 0.14978138 0.00014032 -0.00012018 -0.00000002 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.015 0.15316573 -0.00012753 0.00011598 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.015 0.22020407 0.00006957 -0.00008776 -0.00000001 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.015 0.17777761 -0.00022997 0.00023306 -0.00000005 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.015 0.18116196 0.00009684 -0.00009920 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.015 0.24820029 -0.00003733 0.00005699 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.015 0.22957936 -0.00004768 0.00008260 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.015 0.23296371 0.00025349 -0.00031665 -0.00000008 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.015 0.25640031 0.00020583 -0.00032217 -0.00000007 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.015 0.25978466 -0.00010871 0.00016725 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.015 0.28484352 0.00006066 -0.00010936 -0.00000001 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.015 0.28822787 0.00025609 -0.00032440 -0.00000008 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.015 0.29259184 -0.00059670 0.00075472 -0.00000045 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.015 0.29597619 -0.00011678 0.00015558 -0.00000002 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.015 0.29391542 -0.00015980 0.00021929 -0.00000004 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.015 0.29729977 0.00014412 -0.00019232 -0.00000003 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.016 0.12919423 -0.00001928 0.00001423 0.00000000 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.016 0.13257858 -0.00007439 0.00006061 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.016 0.19961692 -0.00021742 0.00022789 -0.00000005 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.016 0.15719046 0.00033566 -0.00030498 -0.00000010 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.016 0.16057481 0.00018556 -0.00017979 -0.00000003 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.016 0.22761315 0.00000620 -0.00000742 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.016 0.20899221 0.00036014 -0.00042501 -0.00000015 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.016 0.21237656 0.00032752 -0.00040108 -0.00000013 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.016 0.27941490 0.00041218 -0.00049038 -0.00000020 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.016 0.23581317 -0.00009702 0.00016280 -0.00000002 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.016 0.23919752 -0.00008909 0.00017526 -0.00000002 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.016 0.26425637 0.00007721 -0.00008435 -0.00000001 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.016 0.26764072 0.00020232 -0.00023596 -0.00000005 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.016 0.27200469 0.00001673 -0.00000825 0.00000000 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.016 0.27538904 -0.00009720 0.00013399 -0.00000001 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.016 0.27332828 0.00008990 -0.00012385 -0.00000001 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.016 0.27671263 0.00014160 -0.00019693 -0.00000003 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.016 0.29568445 0.00030224 -0.00036780 -0.00000011 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.016 0.29906880 -0.00003450 0.00005784 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.008 In1.017 0.10143089 0.00009696 -0.00006051 -0.00000001 VJAIP 1 Mu1.0002 Se2.014 In2.008 In1.017 0.10481524 -0.00008301 0.00005492 0.00000000 VJAIP 1 Mu1.0003 Se2.014 In2.008 In1.017 0.17185357 0.00003297 -0.00003205 0.00000000 VJAIP 1 Mu1.0001 Se2.015 In2.008 In1.017 0.12942712 -0.00004166 0.00003268 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.008 In1.017 0.13281147 0.00010979 -0.00009150 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.008 In1.017 0.19984980 -0.00010571 0.00011161 -0.00000001 VJAIP 1 Mu1.0001 Se2.016 In2.008 In1.017 0.18122887 -0.00006788 0.00008648 -0.00000001 VJAIP 1 Mu1.0002 Se2.016 In2.008 In1.017 0.18461322 0.00006742 -0.00009147 -0.00000001 VJAIP 1 Mu1.0003 Se2.016 In2.008 In1.017 0.25165155 0.00004252 -0.00003933 0.00000000 VJAIP 1 Mu1.0001 Se2.017 In2.008 In1.017 0.20804982 0.00007231 -0.00011569 -0.00000001 VJAIP 1 Mu1.0002 Se2.017 In2.008 In1.017 0.21143417 -0.00010106 0.00015406 -0.00000002 VJAIP 1 Mu1.0003 Se2.017 In2.008 In1.017 0.27847251 0.00004003 -0.00006367 0.00000000 VJAIP 1 Mu1.0001 Se2.018 In2.008 In1.017 0.23649303 -0.00006531 0.00006031 0.00000000 VJAIP 1 Mu1.0002 Se2.018 In2.008 In1.017 0.23987738 0.00004752 -0.00004506 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.008 In1.017 0.24424134 -0.00024915 0.00029336 -0.00000007 VJAIP 1 Mu1.0002 Se2.019 In2.008 In1.017 0.24762570 0.00009665 -0.00010846 -0.00000001 VJAIP 1 Mu1.0001 Se2.020 In2.008 In1.017 0.24556493 -0.00012573 0.00015472 -0.00000002 VJAIP 1 Mu1.0002 Se2.020 In2.008 In1.017 0.24894928 -0.00003517 0.00003121 0.00000000 VJAIP 1 Mu1.0001 Se2.021 In2.008 In1.017 0.26792110 0.00000828 -0.00002059 0.00000000 VJAIP 1 Mu1.0002 Se2.021 In2.008 In1.017 0.27130545 0.00012039 -0.00014378 -0.00000002 VJAIP 1 Mu1.0001 Se2.022 In2.008 In1.017 0.28905674 0.00043367 -0.00055325 -0.00000024 VJAIP 1 Mu1.0002 Se2.022 In2.008 In1.017 0.29244109 -0.00008005 0.00010556 -0.00000001 VJAIP 1 Mu1.0001 Se2.023 In2.008 In1.017 0.29783988 -0.00024285 0.00032947 -0.00000008 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.010 0.27589373 -0.00044629 0.00053420 -0.00000024 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.010 0.27927808 0.00045247 -0.00056475 -0.00000026 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.011 0.25188163 0.00052838 -0.00064733 -0.00000034 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.011 0.25526598 -0.00016485 0.00020071 -0.00000003 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.011 0.27987786 0.00011824 -0.00015412 -0.00000002 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.011 0.28326221 -0.00002648 0.00003455 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.012 0.18643900 -0.00055132 0.00055382 -0.00000031 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.012 0.18982335 0.00036808 -0.00039933 -0.00000015 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.012 0.25686169 -0.00026506 0.00030664 -0.00000008 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.012 0.21443523 0.00012098 -0.00011172 -0.00000001 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.012 0.21781958 -0.00006435 0.00007387 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.012 0.28485792 0.00002631 -0.00003572 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.012 0.26623698 0.00031941 -0.00039970 -0.00000013 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.012 0.26962133 -0.00008671 0.00010957 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.012 0.29305794 -0.00027038 0.00034510 -0.00000009 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.012 0.29644229 0.00017963 -0.00023510 -0.00000004 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.013 0.17038411 -0.00061640 0.00060309 -0.00000037 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.013 0.17376846 0.00010176 -0.00010245 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.013 0.24080680 -0.00104176 0.00117884 -0.00000123 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.013 0.19838034 -0.00027383 0.00027753 -0.00000008 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.013 0.20176469 0.00009360 -0.00009583 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.013 0.26880303 0.00052455 -0.00061931 -0.00000032 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.013 0.25018209 0.00001181 -0.00002345 0.00000000 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.013 0.25356644 0.00007832 -0.00009181 -0.00000001 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.013 0.27700305 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Mu1.0002 Se2.017 In2.009 In1.014 0.25847207 0.00078121 -0.00095857 -0.00000075 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.014 0.28353093 0.00048428 -0.00063554 -0.00000031 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.014 0.28691528 -0.00146085 0.00184035 -0.00000269 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.014 0.29127925 0.00079021 -0.00104756 -0.00000083 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.014 0.29466360 -0.00016664 0.00023750 -0.00000004 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.014 0.29260283 0.00036804 -0.00049177 -0.00000018 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.014 0.29598719 -0.00038745 0.00048765 -0.00000019 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.015 0.12878366 -0.00135928 0.00106033 -0.00000144 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.015 0.13216801 0.00012235 -0.00009657 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.015 0.19920635 -0.00036087 0.00038868 -0.00000014 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.015 0.15677989 0.00078395 -0.00071990 -0.00000056 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.015 0.16016424 0.00009637 -0.00008771 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.015 0.22720258 0.00003152 -0.00004108 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.015 0.20858164 0.00173739 -0.00189697 -0.00000330 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.015 0.21196599 0.00001375 -0.00001081 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.015 0.27900433 0.00013702 -0.00013857 -0.00000002 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.015 0.23540260 -0.00101234 0.00119828 -0.00000121 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.015 0.23878695 0.00008733 -0.00010130 -0.00000001 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.015 0.26384580 0.00164404 -0.00200325 -0.00000329 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.015 0.26723016 -0.00004663 0.00005583 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.015 0.27159412 0.00153932 -0.00193432 -0.00000298 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.015 0.27497847 -0.00047337 0.00060770 -0.00000029 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.015 0.27291771 0.00114825 -0.00143111 -0.00000164 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.015 0.27630206 -0.00030867 0.00039281 -0.00000012 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.015 0.29527388 0.00205650 -0.00262128 -0.00000539 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.015 0.29865823 0.00001027 -0.00001176 0.00000000 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.016 0.10819652 -0.00021671 0.00015400 -0.00000003 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.016 0.11158087 0.00009989 -0.00007129 -0.00000001 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.016 0.17861920 -0.00078033 0.00073492 -0.00000057 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.016 0.13619275 -0.00078608 0.00063531 -0.00000050 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.016 0.13957710 0.00010980 -0.00008818 -0.00000001 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.016 0.20661543 0.00043459 -0.00044399 -0.00000019 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.016 0.18799450 -0.00054899 0.00055585 -0.00000031 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.016 0.19137885 0.00004089 -0.00004202 0.00000000 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.016 0.25841718 0.00081008 -0.00094219 -0.00000076 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.016 0.21481545 0.00006777 -0.00007181 0.00000000 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.016 0.21819980 0.00004057 -0.00005686 0.00000000 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.016 0.28523814 -0.00045780 0.00054350 -0.00000025 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.016 0.24325866 0.00042470 -0.00052466 -0.00000022 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.016 0.24664301 -0.00006126 0.00006837 0.00000000 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.016 0.25100697 -0.00070168 0.00085838 -0.00000060 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.016 0.25439133 -0.00045249 0.00058575 -0.00000027 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.016 0.25233056 -0.00027272 0.00034169 -0.00000009 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.016 0.25571491 -0.00028700 0.00037391 -0.00000011 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.016 0.27468673 -0.00133866 0.00165118 -0.00000221 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.016 0.27807108 0.00006349 -0.00007110 0.00000000 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.016 0.29582237 0.00059711 -0.00077390 -0.00000046 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.016 0.29920673 0.00030416 -0.00041328 -0.00000013 VJAIP 1 Mu1.0001 Se2.014 In2.009 In1.017 0.08043317 -0.00077285 0.00040285 -0.00000031 VJAIP 1 Mu1.0002 Se2.014 In2.009 In1.017 0.08381752 0.00031954 -0.00017192 -0.00000005 VJAIP 1 Mu1.0003 Se2.014 In2.009 In1.017 0.15085586 -0.00029149 0.00025651 -0.00000007 VJAIP 1 Mu1.0001 Se2.015 In2.009 In1.017 0.10842940 -0.00005171 0.00003744 0.00000000 VJAIP 1 Mu1.0002 Se2.015 In2.009 In1.017 0.11181375 0.00002122 -0.00001585 0.00000000 VJAIP 1 Mu1.0003 Se2.015 In2.009 In1.017 0.17885209 0.00002915 -0.00002944 0.00000000 VJAIP 1 Mu1.0001 Se2.016 In2.009 In1.017 0.16023115 0.00082674 -0.00076235 -0.00000063 VJAIP 1 Mu1.0002 Se2.016 In2.009 In1.017 0.16361550 -0.00024541 0.00023571 -0.00000006 VJAIP 1 Mu1.0003 Se2.016 In2.009 In1.017 0.23065384 0.00013382 -0.00013780 -0.00000002 VJAIP 1 Mu1.0001 Se2.017 In2.009 In1.017 0.18705211 -0.00046744 0.00048939 -0.00000023 VJAIP 1 Mu1.0002 Se2.017 In2.009 In1.017 0.19043646 0.00021886 -0.00023194 -0.00000005 VJAIP 1 Mu1.0003 Se2.017 In2.009 In1.017 0.25747479 -0.00014931 0.00018846 -0.00000003 VJAIP 1 Mu1.0001 Se2.018 In2.009 In1.017 0.21549531 0.00116538 -0.00130727 -0.00000152 VJAIP 1 Mu1.0002 Se2.018 In2.009 In1.017 0.21887966 -0.00037893 0.00042735 -0.00000016 VJAIP 1 Mu1.0003 Se2.018 In2.009 In1.017 0.28591800 0.00036493 -0.00045100 -0.00000016 VJAIP 1 Mu1.0001 Se2.019 In2.009 In1.017 0.22324363 0.00062092 -0.00072430 -0.00000045 VJAIP 1 Mu1.0002 Se2.019 In2.009 In1.017 0.22662798 -0.00038404 0.00046402 -0.00000018 VJAIP 1 Mu1.0003 Se2.019 In2.009 In1.017 0.29366632 0.00026903 -0.00034015 -0.00000009 VJAIP 1 Mu1.0001 Se2.020 In2.009 In1.017 0.22456722 0.00090095 -0.00103152 -0.00000093 VJAIP 1 Mu1.0002 Se2.020 In2.009 In1.017 0.22795157 -0.00040181 0.00047357 -0.00000019 VJAIP 1 Mu1.0003 Se2.020 In2.009 In1.017 0.29498990 0.00022387 -0.00028066 -0.00000006 VJAIP 1 Mu1.0001 Se2.021 In2.009 In1.017 0.24692339 0.00042761 -0.00050335 -0.00000022 VJAIP 1 Mu1.0002 Se2.021 In2.009 In1.017 0.25030774 -0.00014140 0.00016712 -0.00000002 VJAIP 1 Mu1.0001 Se2.022 In2.009 In1.017 0.26805903 -0.00117391 0.00146550 -0.00000172 VJAIP 1 Mu1.0002 Se2.022 In2.009 In1.017 0.27144338 0.00045435 -0.00058564 -0.00000027 VJAIP 1 Mu1.0001 Se2.023 In2.009 In1.017 0.27684216 0.00132227 -0.00166568 -0.00000220 VJAIP 1 Mu1.0002 Se2.023 In2.009 In1.017 0.28022651 -0.00051675 0.00065509 -0.00000034 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.015 0.28954898 0.00004495 -0.00006909 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.016 0.26896183 0.00004413 -0.00002754 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.016 0.29246409 0.00006373 -0.00008119 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.004 In1.017 0.24119849 0.00005427 -0.00005826 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.004 In1.017 0.26470075 0.00005350 -0.00007487 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.004 In1.017 0.27845715 -0.00011968 0.00014284 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.004 In1.017 0.29651691 -0.00010485 0.00014676 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.012 0.27059330 0.00015819 -0.00019487 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.012 0.29409555 -0.00006898 0.00012344 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.013 0.25453841 -0.00042676 0.00056174 -0.00000024 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.013 0.27804067 -0.00009988 0.00011003 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.013 0.29179707 -0.00005524 0.00011348 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.014 0.23262309 0.00010487 -0.00013180 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.014 0.25612534 0.00009084 -0.00013601 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.014 0.26988174 -0.00051139 0.00062909 -0.00000032 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.014 0.28794150 -0.00020311 0.00027274 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.014 0.29797761 0.00023840 -0.00028078 -0.00000007 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.015 0.21293796 -0.00013794 0.00016084 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.015 0.28170881 0.00125711 -0.00164240 -0.00000206 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.015 0.23644022 -0.00003507 0.00004948 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.015 0.25019662 0.00035697 -0.00042451 -0.00000015 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.015 0.26825638 0.00001044 -0.00001915 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.015 0.27829249 0.00001361 -0.00001869 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.016 0.19235081 -0.00026605 0.00028912 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.016 0.26112166 0.00067497 -0.00090724 -0.00000061 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.016 0.21585307 -0.00004666 0.00005286 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.016 0.28462392 -0.00038533 0.00053765 -0.00000021 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.016 0.22960947 -0.00003231 0.00004056 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.016 0.29838032 -0.00024820 0.00032327 -0.00000008 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.016 0.24766923 0.00026628 -0.00031863 -0.00000008 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.016 0.25770534 -0.00012183 0.00012939 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.016 0.28558740 0.00014701 -0.00019081 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.005 In1.017 0.16458747 -0.00010499 0.00010006 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.005 In1.017 0.23335832 0.00057719 -0.00071119 -0.00000041 VJAIP 2 Mu2.0001 Se1.025 In2.005 In1.017 0.18808973 -0.00002098 0.00002359 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.005 In1.017 0.25686057 -0.00006984 0.00011091 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.005 In1.017 0.20184613 0.00012061 -0.00012629 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.005 In1.017 0.27061697 -0.00036418 0.00044548 -0.00000016 VJAIP 2 Mu2.0001 Se1.027 In2.005 In1.017 0.21990589 0.00006406 -0.00007246 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.005 In1.017 0.28867673 -0.00015072 0.00014345 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.005 In1.017 0.22994199 0.00007643 -0.00008756 -0.00000001 VJAIP 2 Mu2.0002 Se1.028 In2.005 In1.017 0.29871284 -0.00036522 0.00045398 -0.00000017 VJAIP 2 Mu2.0001 Se1.029 In2.005 In1.017 0.25782406 0.00008949 -0.00011082 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.005 In1.017 0.27253053 -0.00015547 0.00019550 -0.00000003 VJAIP 2 Mu2.0001 Se1.031 In2.005 In1.017 0.28569524 0.00006901 -0.00010395 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.011 0.28538687 -0.00096108 0.00123657 -0.00000119 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.012 0.21994424 -0.00011873 0.00014922 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.012 0.28871509 -0.00007099 0.00007693 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.012 0.24344650 0.00002862 -0.00001440 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.012 0.25720290 -0.00064875 0.00081063 -0.00000053 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.012 0.27526266 0.00014913 -0.00019338 -0.00000003 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.012 0.28529877 0.00018651 -0.00028567 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.013 0.20388935 0.00008105 -0.00007549 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.013 0.27266020 0.00073498 -0.00087863 -0.00000065 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.013 0.22739161 0.00029252 -0.00035331 -0.00000010 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.013 0.29616246 0.00055124 -0.00072817 -0.00000040 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.013 0.24114801 0.00007426 -0.00007406 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.013 0.25920777 -0.00039359 0.00051631 -0.00000020 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.013 0.26924388 -0.00009076 0.00011852 -0.00000001 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.013 0.29712594 -0.00004997 0.00004543 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.014 0.18197403 0.00014192 -0.00015138 -0.00000002 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.014 0.25074488 0.00110206 -0.00129904 -0.00000143 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.014 0.20547629 -0.00003963 0.00003303 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.014 0.27424713 0.00001270 -0.00006508 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.014 0.21923269 0.00077818 -0.00090329 -0.00000070 VJAIP 2 Mu2.0002 Se1.026 In2.006 In1.014 0.28800353 0.00119236 -0.00148175 -0.00000177 VJAIP 2 Mu2.0001 Se1.027 In2.006 In1.014 0.23729245 -0.00013968 0.00017287 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.006 In1.014 0.24732855 -0.00036878 0.00042625 -0.00000016 VJAIP 2 Mu2.0001 Se1.029 In2.006 In1.014 0.27521062 -0.00006924 0.00008402 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.014 0.28991709 0.00017895 -0.00026887 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.006 In1.015 0.16228890 -0.00028168 0.00026918 -0.00000008 VJAIP 2 Mu2.0002 Se1.024 In2.006 In1.015 0.23105975 0.00016267 -0.00016592 -0.00000003 VJAIP 2 Mu2.0001 Se1.025 In2.006 In1.015 0.18579116 0.00016229 -0.00016599 -0.00000003 VJAIP 2 Mu2.0002 Se1.025 In2.006 In1.015 0.25456201 0.00037541 -0.00043013 -0.00000016 VJAIP 2 Mu2.0001 Se1.026 In2.006 In1.015 0.19954756 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Mu2.0002 Se1.029 In2.006 In1.017 0.27594585 -0.00039039 0.00044704 -0.00000017 VJAIP 2 Mu2.0001 Se1.030 In2.006 In1.017 0.22188147 0.00015424 -0.00018030 -0.00000003 VJAIP 2 Mu2.0002 Se1.030 In2.006 In1.017 0.29065232 0.00091607 -0.00114028 -0.00000104 VJAIP 2 Mu2.0001 Se1.031 In2.006 In1.017 0.23504619 -0.00023402 0.00031149 -0.00000007 VJAIP 2 Mu2.0001 Se1.032 In2.006 In1.017 0.25633454 0.00001912 -0.00007145 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.006 In1.017 0.27152822 -0.00008091 0.00016680 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.006 In1.017 0.28283496 -0.00021309 0.00025905 -0.00000006 VJAIP 2 Mu2.0001 Se1.035 In2.006 In1.017 0.28673607 0.00021576 -0.00031464 -0.00000007 VJAIP 2 Mu2.0001 Se1.036 In2.006 In1.017 0.29140856 -0.00000451 0.00002372 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.010 0.29404671 -0.00002214 0.00000757 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.011 0.27003462 -0.00095697 0.00117382 -0.00000112 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.011 0.29353688 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Mu2.0002 Se1.025 In2.007 In1.013 0.28081021 0.00022378 -0.00025071 -0.00000006 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.013 0.22579576 -0.00044725 0.00052018 -0.00000023 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.013 0.29456661 -0.00018885 0.00024700 -0.00000005 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.013 0.24385552 -0.00040858 0.00052428 -0.00000021 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.013 0.25389163 0.00028384 -0.00034002 -0.00000010 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.013 0.28177369 -0.00000399 -0.00001054 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.013 0.29648016 0.00040332 -0.00053732 -0.00000022 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.014 0.16662178 -0.00035206 0.00034601 -0.00000012 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.014 0.23539263 -0.00011188 0.00013649 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.014 0.19012404 0.00002045 -0.00001989 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.014 0.25889488 0.00010192 -0.00010022 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.014 0.20388043 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Mu2.0001 Se1.026 In2.007 In1.015 0.18419531 -0.00036521 0.00034389 -0.00000013 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.015 0.25296616 -0.00026067 0.00037794 -0.00000010 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.015 0.20225507 -0.00009982 0.00012910 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.007 In1.015 0.27102592 -0.00000930 -0.00000009 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.007 In1.015 0.21229118 0.00000330 0.00003777 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.007 In1.015 0.28106203 0.00012701 -0.00020840 -0.00000003 VJAIP 2 Mu2.0001 Se1.029 In2.007 In1.015 0.24017324 0.00013725 -0.00015575 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.007 In1.015 0.25487971 -0.00004409 0.00004726 0.00000000 VJAIP 2 Mu2.0001 Se1.031 In2.007 In1.015 0.26804443 -0.00028115 0.00039364 -0.00000011 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.015 0.28933278 0.00012337 -0.00024110 -0.00000003 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.016 0.12634951 0.00013761 -0.00008416 -0.00000001 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.016 0.19512035 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Mu2.0001 Se1.031 In2.007 In1.016 0.24745728 0.00050459 -0.00062863 -0.00000032 VJAIP 2 Mu2.0001 Se1.032 In2.007 In1.016 0.26874563 -0.00018763 0.00028963 -0.00000005 VJAIP 2 Mu2.0001 Se1.033 In2.007 In1.016 0.28393932 -0.00038727 0.00059199 -0.00000023 VJAIP 2 Mu2.0001 Se1.034 In2.007 In1.016 0.29524606 -0.00036432 0.00047674 -0.00000017 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.016 0.29914717 0.00018255 -0.00028230 -0.00000005 VJAIP 2 Mu2.0001 Se1.024 In2.007 In1.017 0.09858616 0.00003045 -0.00001173 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.007 In1.017 0.16735701 0.00005203 -0.00006198 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.007 In1.017 0.12208842 0.00004158 -0.00004230 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.007 In1.017 0.19085927 -0.00000746 0.00002811 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.007 In1.017 0.13584482 -0.00012721 0.00010332 -0.00000001 VJAIP 2 Mu2.0002 Se1.026 In2.007 In1.017 0.20461567 -0.00010420 0.00012227 -0.00000001 VJAIP 2 Mu2.0001 Se1.027 In2.007 In1.017 0.15390458 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Mu2.0001 Se1.034 In2.007 In1.017 0.26748271 -0.00015672 0.00019877 -0.00000003 VJAIP 2 Mu2.0001 Se1.035 In2.007 In1.017 0.27138382 0.00025404 -0.00032936 -0.00000008 VJAIP 2 Mu2.0001 Se1.036 In2.007 In1.017 0.27605631 0.00005507 -0.00005635 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.007 In1.017 0.29140986 -0.00013104 0.00018454 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.010 0.25966786 0.00000942 -0.00000212 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.010 0.28317012 -0.00000751 0.00001791 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.010 0.29692652 -0.00021883 0.00030048 -0.00000007 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.011 0.23565577 0.00067999 -0.00078381 -0.00000053 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.011 0.25915802 0.00008317 -0.00009918 -0.00000001 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.011 0.27291442 -0.00004880 0.00005462 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.011 0.29097418 -0.00025805 0.00032524 -0.00000008 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.012 0.17021314 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0.00023871 -0.00026488 -0.00000006 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.016 0.15732518 -0.00023978 0.00021720 -0.00000005 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.016 0.22609602 0.00002541 -0.00002590 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.016 0.18520724 0.00006821 -0.00004378 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.016 0.25397809 0.00011552 -0.00013209 -0.00000002 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.016 0.19991371 -0.00050284 0.00053089 -0.00000027 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.016 0.26868456 -0.00047653 0.00058412 -0.00000028 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.016 0.21307843 -0.00038062 0.00044385 -0.00000017 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.016 0.28184927 -0.00041998 0.00050820 -0.00000021 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.016 0.23436677 0.00005582 -0.00010447 -0.00000001 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.016 0.24956046 0.00046207 -0.00063971 -0.00000030 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.016 0.26086720 -0.00012448 0.00016532 -0.00000002 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.016 0.26476831 -0.00040176 0.00054760 -0.00000022 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.016 0.26944080 0.00012518 -0.00015564 -0.00000002 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.016 0.28479435 0.00004505 -0.00006183 0.00000000 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.016 0.29674675 -0.00001989 -0.00001201 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.008 In1.017 0.06420731 -0.00002382 0.00000645 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.008 In1.017 0.13297815 -0.00009871 0.00007405 -0.00000001 VJAIP 2 Mu2.0001 Se1.025 In2.008 In1.017 0.08770956 -0.00001883 0.00001455 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.008 In1.017 0.15648041 -0.00001711 0.00000853 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.008 In1.017 0.10146596 0.00006872 -0.00004259 0.00000000 VJAIP 2 Mu2.0002 Se1.026 In2.008 In1.017 0.17023681 0.00004806 -0.00004552 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.008 In1.017 0.11952572 0.00008173 -0.00006749 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.008 In1.017 0.18829657 0.00012467 -0.00012196 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.008 In1.017 0.12956183 0.00000824 -0.00000551 0.00000000 VJAIP 2 Mu2.0002 Se1.028 In2.008 In1.017 0.19833268 0.00012356 -0.00012820 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.008 In1.017 0.15744390 0.00003559 -0.00002495 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.008 In1.017 0.22621474 0.00006393 -0.00006423 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.008 In1.017 0.17215037 -0.00004684 0.00005208 0.00000000 VJAIP 2 Mu2.0002 Se1.030 In2.008 In1.017 0.24092122 -0.00014738 0.00015781 -0.00000002 VJAIP 2 Mu2.0001 Se1.031 In2.008 In1.017 0.18531508 0.00006760 -0.00009253 -0.00000001 VJAIP 2 Mu2.0002 Se1.031 In2.008 In1.017 0.25408593 0.00000466 -0.00002089 0.00000000 VJAIP 2 Mu2.0001 Se1.032 In2.008 In1.017 0.20660343 -0.00004324 0.00009087 0.00000000 VJAIP 2 Mu2.0002 Se1.032 In2.008 In1.017 0.27537428 -0.00002243 0.00003822 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.008 In1.017 0.22179712 0.00007700 -0.00013059 -0.00000001 VJAIP 2 Mu2.0002 Se1.033 In2.008 In1.017 0.29056796 0.00015999 -0.00021036 -0.00000003 VJAIP 2 Mu2.0001 Se1.034 In2.008 In1.017 0.23310386 0.00010921 -0.00012549 -0.00000001 VJAIP 2 Mu2.0001 Se1.035 In2.008 In1.017 0.23700497 -0.00015768 0.00019988 -0.00000003 VJAIP 2 Mu2.0001 Se1.036 In2.008 In1.017 0.24167745 -0.00004729 0.00004691 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.008 In1.017 0.25703100 0.00015592 -0.00019814 -0.00000003 VJAIP 2 Mu2.0001 Se1.038 In2.008 In1.017 0.26898340 -0.00014647 0.00016403 -0.00000002 VJAIP 2 Mu2.0001 Se1.039 In2.008 In1.017 0.27372316 0.00019473 -0.00022532 -0.00000004 VJAIP 2 Mu2.0001 Se1.040 In2.008 In1.017 0.29645576 -0.00012625 0.00014827 -0.00000002 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.009 0.29697971 -0.00006349 0.00008007 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.010 0.23867015 0.00001074 -0.00000038 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.010 0.26217240 0.00012191 -0.00013047 -0.00000002 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.010 0.27592880 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Mu2.0001 Se1.026 In2.009 In1.012 0.18647408 -0.00038588 0.00038919 -0.00000015 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.012 0.25524492 -0.00013197 0.00014945 -0.00000002 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.012 0.20453384 -0.00019410 0.00022727 -0.00000004 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.012 0.27330469 0.00006410 -0.00008391 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.012 0.21456995 -0.00017899 0.00017106 -0.00000003 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.012 0.28334079 0.00000564 -0.00000726 0.00000000 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.012 0.24245201 -0.00001320 0.00002597 0.00000000 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.012 0.25715848 0.00025136 -0.00033396 -0.00000008 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.012 0.27032319 -0.00036933 0.00046183 -0.00000017 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.012 0.29161154 -0.00007537 0.00010143 -0.00000001 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.013 0.13316053 -0.00003489 0.00002937 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.013 0.20193138 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Mu2.0001 Se1.031 In2.009 In1.013 0.25426831 0.00008566 -0.00011522 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.013 0.27555666 0.00036883 -0.00045022 -0.00000017 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.013 0.29075034 0.00000951 -0.00000860 0.00000000 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.014 0.11124521 0.00049245 -0.00034164 -0.00000017 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.014 0.18001606 -0.00001369 0.00001420 0.00000000 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.014 0.13474747 -0.00011383 0.00008843 -0.00000001 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.014 0.20351831 -0.00021625 0.00022842 -0.00000005 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.014 0.14850387 -0.00047834 0.00043148 -0.00000021 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.014 0.21727471 0.00068870 -0.00072517 -0.00000050 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.014 0.16656363 -0.00076900 0.00073844 -0.00000057 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.014 0.23533447 0.00005481 -0.00005764 0.00000000 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.014 0.17659973 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Mu2.0001 Se1.024 In2.009 In1.015 0.09156008 0.00000453 -0.00000065 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.015 0.16033093 -0.00031066 0.00029643 -0.00000009 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.015 0.11506234 0.00047025 -0.00033450 -0.00000016 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.015 0.18383319 -0.00027627 0.00029953 -0.00000008 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.015 0.12881874 -0.00070266 0.00054275 -0.00000038 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.015 0.19758959 0.00002115 -0.00000067 0.00000000 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.015 0.14687850 -0.00012454 0.00010184 -0.00000001 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.015 0.21564935 0.00029417 -0.00033928 -0.00000010 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.015 0.15691461 -0.00079841 0.00073100 -0.00000058 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.015 0.22568546 0.00012837 -0.00012830 -0.00000002 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.015 0.18479667 -0.00016531 0.00016768 -0.00000003 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.015 0.25356752 0.00019527 -0.00024706 -0.00000005 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.015 0.19950314 0.00067775 -0.00071565 -0.00000049 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.015 0.26827399 -0.00070090 0.00089726 -0.00000063 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.015 0.21266786 -0.00173428 0.00191219 -0.00000332 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.015 0.28143870 0.00008664 -0.00010155 -0.00000001 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.015 0.23395621 0.00002937 -0.00005473 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.015 0.24914989 0.00028856 -0.00036195 -0.00000010 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.015 0.26045663 -0.00114256 0.00139062 -0.00000159 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.015 0.26435774 0.00079475 -0.00094343 -0.00000075 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.015 0.26903023 0.00045056 -0.00057094 -0.00000026 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.015 0.28438378 -0.00117866 0.00147202 -0.00000174 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.015 0.29633618 -0.00113899 0.00145381 -0.00000166 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.016 0.07097294 -0.00000132 0.00000087 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.016 0.13974378 0.00013985 -0.00012195 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.016 0.09447519 -0.00019950 0.00011797 -0.00000002 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.016 0.16324604 -0.00001321 -0.00000055 0.00000000 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.016 0.10823159 0.00097229 -0.00066284 -0.00000064 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.016 0.17700244 0.00070712 -0.00067980 -0.00000048 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.016 0.12629135 0.00007817 -0.00005727 0.00000000 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.016 0.19506220 -0.00006720 0.00007732 -0.00000001 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.016 0.13632746 -0.00025664 0.00020768 -0.00000005 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.016 0.20509831 0.00032042 -0.00033197 -0.00000011 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.016 0.16420953 -0.00001930 0.00001825 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.016 0.23298037 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Mu2.0001 Se1.037 In2.009 In1.016 0.26379663 0.00033017 -0.00039687 -0.00000013 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.016 0.27574903 0.00028066 -0.00035167 -0.00000010 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.016 0.28048879 0.00027546 -0.00035408 -0.00000010 VJAIP 2 Mu2.0001 Se1.024 In2.009 In1.017 0.04320959 0.00006708 -0.00001838 0.00000000 VJAIP 2 Mu2.0002 Se1.024 In2.009 In1.017 0.11198044 -0.00014908 0.00010714 -0.00000002 VJAIP 2 Mu2.0001 Se1.025 In2.009 In1.017 0.06671185 0.00007157 -0.00002820 0.00000000 VJAIP 2 Mu2.0002 Se1.025 In2.009 In1.017 0.13548270 -0.00020805 0.00017574 -0.00000004 VJAIP 2 Mu2.0001 Se1.026 In2.009 In1.017 0.08046825 -0.00022042 0.00011294 -0.00000002 VJAIP 2 Mu2.0002 Se1.026 In2.009 In1.017 0.14923910 0.00029247 -0.00023313 -0.00000007 VJAIP 2 Mu2.0001 Se1.027 In2.009 In1.017 0.09852801 -0.00020299 0.00012572 -0.00000003 VJAIP 2 Mu2.0002 Se1.027 In2.009 In1.017 0.16729886 0.00015372 -0.00014921 -0.00000002 VJAIP 2 Mu2.0001 Se1.028 In2.009 In1.017 0.10856412 -0.00045301 0.00030000 -0.00000014 VJAIP 2 Mu2.0002 Se1.028 In2.009 In1.017 0.17733496 0.00022911 -0.00020657 -0.00000005 VJAIP 2 Mu2.0001 Se1.029 In2.009 In1.017 0.13644618 -0.00007976 0.00006078 0.00000000 VJAIP 2 Mu2.0002 Se1.029 In2.009 In1.017 0.20521703 0.00011316 -0.00012819 -0.00000001 VJAIP 2 Mu2.0001 Se1.030 In2.009 In1.017 0.15115265 0.00032719 -0.00027967 -0.00000009 VJAIP 2 Mu2.0002 Se1.030 In2.009 In1.017 0.21992350 -0.00045314 0.00051820 -0.00000023 VJAIP 2 Mu2.0001 Se1.031 In2.009 In1.017 0.16431737 -0.00073613 0.00069066 -0.00000051 VJAIP 2 Mu2.0002 Se1.031 In2.009 In1.017 0.23308821 0.00043573 -0.00046948 -0.00000020 VJAIP 2 Mu2.0001 Se1.032 In2.009 In1.017 0.18560571 -0.00008733 0.00008526 -0.00000001 VJAIP 2 Mu2.0002 Se1.032 In2.009 In1.017 0.25437656 -0.00001409 0.00001578 0.00000000 VJAIP 2 Mu2.0001 Se1.033 In2.009 In1.017 0.20079940 -0.00015982 0.00018294 -0.00000003 VJAIP 2 Mu2.0002 Se1.033 In2.009 In1.017 0.26957025 0.00009582 -0.00011270 -0.00000001 VJAIP 2 Mu2.0001 Se1.034 In2.009 In1.017 0.21210614 -0.00026221 0.00028567 -0.00000007 VJAIP 2 Mu2.0002 Se1.034 In2.009 In1.017 0.28087699 0.00031310 -0.00036292 -0.00000011 VJAIP 2 Mu2.0001 Se1.035 In2.009 In1.017 0.21600725 0.00060891 -0.00069360 -0.00000042 VJAIP 2 Mu2.0002 Se1.035 In2.009 In1.017 0.28477810 -0.00036644 0.00040849 -0.00000015 VJAIP 2 Mu2.0001 Se1.036 In2.009 In1.017 0.22067974 -0.00004300 0.00005855 0.00000000 VJAIP 2 Mu2.0002 Se1.036 In2.009 In1.017 0.28945058 0.00000484 0.00000425 0.00000000 VJAIP 2 Mu2.0001 Se1.037 In2.009 In1.017 0.23603329 -0.00038112 0.00042965 -0.00000016 VJAIP 2 Mu2.0001 Se1.038 In2.009 In1.017 0.24798569 -0.00036433 0.00043085 -0.00000016 VJAIP 2 Mu2.0001 Se1.039 In2.009 In1.017 0.25272544 -0.00025383 0.00029615 -0.00000008 VJAIP 2 Mu2.0001 Se1.040 In2.009 In1.017 0.27545804 -0.00039762 0.00049259 -0.00000020 VJAIP 2 Mu2.0001 Se1.041 In2.009 In1.017 0.29004228 0.00008377 -0.00011660 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.012 In1.012 0.29671445 0.00016515 -0.00027864 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.012 0.28065957 0.00009537 -0.00015558 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.013 In1.013 0.26460468 0.00019968 -0.00027356 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.013 In1.013 0.29260091 0.00016112 -0.00022662 -0.00000004 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.012 0.25874424 -0.00014283 0.00018292 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.012 0.28674047 -0.00014354 0.00018105 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.013 0.24268936 0.00018763 -0.00021565 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.013 0.27068558 0.00011011 -0.00013642 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In1.014 In1.014 0.22077403 0.00003982 -0.00005473 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.014 In1.014 0.28954488 0.00082379 -0.00102697 -0.00000085 VJAIP 2 Mu2.0001 Se2.015 In1.014 In1.014 0.24877026 0.00019316 -0.00023877 -0.00000005 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.012 0.23905912 -0.00040420 0.00050396 -0.00000020 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.012 0.26705535 0.00000563 0.00001557 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.013 0.22300423 -0.00023556 0.00026610 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.013 0.29177508 0.00020350 -0.00022319 -0.00000005 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.013 0.25100046 -0.00026814 0.00032268 -0.00000009 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.014 0.20108891 -0.00018780 0.00019979 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.014 0.26985975 0.00041583 -0.00050291 -0.00000021 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.014 0.22908513 -0.00037029 0.00043231 -0.00000016 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.014 0.29785598 -0.00018525 0.00023875 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.014 0.28088689 -0.00014938 0.00019447 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.015 In1.015 0.18140378 -0.00034808 0.00034936 -0.00000012 VJAIP 2 Mu2.0002 Se2.014 In1.015 In1.015 0.25017463 0.00012827 -0.00015219 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.015 In1.015 0.20940001 0.00030399 -0.00035085 -0.00000011 VJAIP 2 Mu2.0002 Se2.015 In1.015 In1.015 0.27817086 0.00003974 -0.00003002 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.015 In1.015 0.26120176 0.00072833 -0.00089731 -0.00000065 VJAIP 2 Mu2.0001 Se2.017 In1.015 In1.015 0.28802272 -0.00032045 0.00043226 -0.00000014 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.011 0.28391460 -0.00005157 0.00005065 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.012 0.21847197 0.00010551 -0.00013164 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.012 0.28724282 0.00033950 -0.00044354 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.012 0.24646820 -0.00007166 0.00006187 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.012 0.29826995 -0.00001306 -0.00001312 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.013 0.20241708 0.00026246 -0.00029497 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.013 0.27118793 0.00050836 -0.00059250 -0.00000030 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.013 0.23041331 0.00034932 -0.00042255 -0.00000015 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.013 0.29918416 0.00089840 -0.00109381 -0.00000098 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.013 0.28221506 0.00030986 -0.00041084 -0.00000013 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.014 0.18050176 0.00038909 -0.00039654 -0.00000015 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.014 0.24927261 0.00071319 -0.00084247 -0.00000060 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.014 0.20849799 0.00033397 -0.00037093 -0.00000012 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.014 0.27726884 0.00103650 -0.00124840 -0.00000129 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.014 0.26029974 -0.00001023 0.00001983 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.014 0.28712069 0.00022341 -0.00029693 -0.00000007 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.015 0.16081663 0.00000956 -0.00000936 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.015 0.22958748 0.00014575 -0.00014378 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.015 0.18881286 -0.00056361 0.00058872 -0.00000033 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.015 0.25758371 -0.00017611 0.00021844 -0.00000004 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.015 0.24061461 -0.00061141 0.00072367 -0.00000044 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.015 0.26743557 0.00017158 -0.00022130 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.015 0.29587878 0.00005434 -0.00008473 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.016 In1.016 0.14022949 0.00016427 -0.00014229 -0.00000002 VJAIP 2 Mu2.0002 Se2.014 In1.016 In1.016 0.20900034 0.00033804 -0.00036288 -0.00000012 VJAIP 2 Mu2.0001 Se2.015 In1.016 In1.016 0.16822572 0.00054259 -0.00052935 -0.00000029 VJAIP 2 Mu2.0002 Se2.015 In1.016 In1.016 0.23699656 0.00075805 -0.00084240 -0.00000064 VJAIP 2 Mu2.0001 Se2.016 In1.016 In1.016 0.22002747 0.00046368 -0.00053828 -0.00000025 VJAIP 2 Mu2.0002 Se2.016 In1.016 In1.016 0.28879832 0.00048296 -0.00060731 -0.00000029 VJAIP 2 Mu2.0001 Se2.017 In1.016 In1.016 0.24684842 -0.00005405 0.00008388 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.016 In1.016 0.27529163 -0.00024346 0.00031806 -0.00000008 VJAIP 2 Mu2.0001 Se2.019 In1.016 In1.016 0.28303995 0.00020028 -0.00025861 -0.00000005 VJAIP 2 Mu2.0001 Se2.020 In1.016 In1.016 0.28436353 0.00001147 -0.00001582 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.010 0.28016335 -0.00006699 0.00008236 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.011 0.25615126 -0.00004569 0.00005962 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.011 0.28414749 -0.00005764 0.00007336 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.012 0.19070863 -0.00019997 0.00021745 -0.00000004 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.012 0.25947947 0.00035890 -0.00044630 -0.00000016 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.012 0.21870485 -0.00003428 0.00003727 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.012 0.28747570 0.00006397 -0.00009118 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.012 0.27050661 -0.00002251 0.00003868 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.012 0.29732756 -0.00003085 0.00004117 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.013 0.17465374 -0.00001702 0.00001270 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.013 0.24342459 0.00033544 -0.00037619 -0.00000013 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.013 0.20264997 -0.00000984 0.00000334 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.013 0.27142082 0.00040147 -0.00047450 -0.00000019 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.013 0.25445172 -0.00006877 0.00008528 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.013 0.28127267 0.00002034 -0.00001653 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.014 0.15273841 0.00001600 -0.00002038 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.014 0.22150926 0.00054168 -0.00060352 -0.00000033 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.014 0.18073464 -0.00004036 0.00003724 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.014 0.24950549 0.00048602 -0.00056250 -0.00000027 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.014 0.23253639 -0.00002184 0.00002000 0.00000000 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.014 0.25935735 0.00000350 -0.00000487 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.014 0.28780056 -0.00006596 0.00009618 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.014 0.29554887 -0.00000388 0.00001052 0.00000000 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.014 0.29687246 0.00000682 -0.00001243 0.00000000 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.015 0.13305329 -0.00026570 0.00021478 -0.00000006 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.015 0.20182414 0.00018777 -0.00019374 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.015 0.16104952 -0.00005531 0.00004885 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.015 0.22982037 0.00001426 -0.00000806 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.015 0.21285127 0.00038597 -0.00042782 -0.00000017 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.015 0.28162212 -0.00029801 0.00032784 -0.00000010 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.015 0.23967222 -0.00016724 0.00021008 -0.00000004 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.015 0.26811543 0.00044633 -0.00055104 -0.00000025 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.015 0.27586375 0.00028758 -0.00035735 -0.00000010 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.015 0.27718733 0.00038875 -0.00048381 -0.00000019 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.015 0.29954350 0.00016157 -0.00020014 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.016 0.11246614 0.00009676 -0.00007065 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.016 0.18123699 0.00026976 -0.00026032 -0.00000007 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.016 0.14046237 0.00002178 -0.00002520 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.016 0.20923322 0.00045455 -0.00047645 -0.00000022 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.016 0.19226412 -0.00020910 0.00021598 -0.00000005 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.016 0.26103497 -0.00012451 0.00014772 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.016 0.21908508 0.00005073 -0.00005586 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.016 0.28785593 0.00003825 -0.00005452 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.016 0.24752828 -0.00021613 0.00026670 -0.00000006 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.016 0.25527660 -0.00014467 0.00017610 -0.00000003 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.016 0.25660019 -0.00027272 0.00033623 -0.00000009 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.016 0.27895636 -0.00009301 0.00010832 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In1.017 In1.017 0.08470280 -0.00007168 0.00003853 0.00000000 VJAIP 2 Mu2.0002 Se2.014 In1.017 In1.017 0.15347365 0.00019842 -0.00017496 -0.00000003 VJAIP 2 Mu2.0001 Se2.015 In1.017 In1.017 0.11269903 -0.00003101 0.00001947 0.00000000 VJAIP 2 Mu2.0002 Se2.015 In1.017 In1.017 0.18146987 0.00014800 -0.00013676 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In1.017 In1.017 0.16450078 0.00011158 -0.00010577 -0.00000001 VJAIP 2 Mu2.0002 Se2.016 In1.017 In1.017 0.23327163 -0.00014551 0.00014286 -0.00000002 VJAIP 2 Mu2.0001 Se2.017 In1.017 In1.017 0.19132173 -0.00004228 0.00004864 0.00000000 VJAIP 2 Mu2.0002 Se2.017 In1.017 In1.017 0.26009258 0.00006362 -0.00008487 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In1.017 In1.017 0.21976494 0.00012630 -0.00013833 -0.00000002 VJAIP 2 Mu2.0002 Se2.018 In1.017 In1.017 0.28853579 -0.00032536 0.00039878 -0.00000013 VJAIP 2 Mu2.0001 Se2.019 In1.017 In1.017 0.22751325 0.00007058 -0.00008183 -0.00000001 VJAIP 2 Mu2.0002 Se2.019 In1.017 In1.017 0.29628410 -0.00012543 0.00015905 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In1.017 In1.017 0.22883684 0.00010706 -0.00011896 -0.00000001 VJAIP 2 Mu2.0002 Se2.020 In1.017 In1.017 0.29760769 -0.00019397 0.00021883 -0.00000004 VJAIP 2 Mu2.0001 Se2.021 In1.017 In1.017 0.25119301 0.00001008 -0.00001010 0.00000000 VJAIP 2 Mu2.0001 Se2.022 In1.017 In1.017 0.27232865 -0.00017881 0.00021700 -0.00000004 VJAIP 2 Mu2.0001 Se2.023 In1.017 In1.017 0.28111179 0.00015226 -0.00019199 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.005 0.26748915 0.00043182 -0.00058800 -0.00000025 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.005 0.29548538 0.00008599 -0.00018206 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.006 In2.006 0.21684009 0.00089996 -0.00104594 -0.00000094 VJAIP 2 Mu2.0002 Se2.014 In2.006 In2.006 0.28561094 0.00226168 -0.00279231 -0.00000632 VJAIP 2 Mu2.0001 Se2.015 In2.006 In2.006 0.24483632 0.00072438 -0.00086968 -0.00000063 VJAIP 2 Mu2.0001 Se2.016 In2.006 In2.006 0.29663807 0.00087197 -0.00131638 -0.00000115 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.005 0.25213690 0.00114955 -0.00143516 -0.00000165 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.005 0.28013313 0.00007681 -0.00017215 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.006 0.20148784 -0.00027360 0.00029884 -0.00000008 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.006 0.27025869 -0.00108511 0.00125603 -0.00000136 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.006 0.22948407 0.00016564 -0.00020288 -0.00000003 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.006 0.29825492 -0.00031923 0.00027017 -0.00000009 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.006 0.28128582 0.00079615 -0.00114300 -0.00000091 VJAIP 2 Mu2.0001 Se2.014 In2.007 In2.007 0.18613559 -0.00094918 0.00093309 -0.00000089 VJAIP 2 Mu2.0002 Se2.014 In2.007 In2.007 0.25490644 -0.00026324 0.00039460 -0.00000010 VJAIP 2 Mu2.0001 Se2.015 In2.007 In2.007 0.21413182 0.00061746 -0.00078235 -0.00000048 VJAIP 2 Mu2.0002 Se2.015 In2.007 In2.007 0.28290267 0.00013954 -0.00006795 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.007 In2.007 0.26593357 0.00148807 -0.00189303 -0.00000282 VJAIP 2 Mu2.0001 Se2.017 In2.007 In2.007 0.29275453 -0.00094475 0.00132471 -0.00000125 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.004 0.29436907 0.00015162 -0.00015014 -0.00000002 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.005 0.21775805 -0.00070948 0.00082430 -0.00000058 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.005 0.28652889 0.00037109 -0.00047023 -0.00000017 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.005 0.24575427 0.00000681 0.00004581 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.005 0.29755602 0.00035133 -0.00054575 -0.00000019 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.006 0.16710899 -0.00007547 0.00007150 -0.00000001 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.006 0.23587984 -0.00011791 0.00014974 -0.00000002 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.006 0.19510522 -0.00042120 0.00044415 -0.00000019 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.006 0.26387607 -0.00066441 0.00079131 -0.00000053 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.006 0.24690697 -0.00065027 0.00091082 -0.00000059 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.006 0.27372792 0.00026401 -0.00042832 -0.00000011 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.007 0.15175674 0.00078691 -0.00068633 -0.00000054 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.007 0.22052759 0.00036827 -0.00041907 -0.00000015 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17975297 -0.00049484 0.00053291 -0.00000026 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.007 0.24852381 -0.00008318 0.00011764 -0.00000001 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.007 0.23155472 -0.00123686 0.00148937 -0.00000184 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25837567 0.00076135 -0.00106990 -0.00000081 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.007 0.28681888 -0.00160503 0.00200384 -0.00000322 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.007 0.29456720 0.00073055 -0.00095649 -0.00000070 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.007 0.29589078 0.00009644 -0.00008950 -0.00000001 VJAIP 2 Mu2.0001 Se2.014 In2.008 In2.008 0.11737788 -0.00027249 0.00019517 -0.00000005 VJAIP 2 Mu2.0002 Se2.014 In2.008 In2.008 0.18614873 -0.00006363 0.00006130 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.008 In2.008 0.14537411 0.00028797 -0.00024630 -0.00000007 VJAIP 2 Mu2.0002 Se2.015 In2.008 In2.008 0.21414496 0.00012989 -0.00013716 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.008 In2.008 0.19717586 0.00060698 -0.00068211 -0.00000041 VJAIP 2 Mu2.0002 Se2.016 In2.008 In2.008 0.26594671 0.00013779 -0.00019107 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In2.008 In2.008 0.22399682 -0.00021675 0.00032360 -0.00000007 VJAIP 2 Mu2.0002 Se2.017 In2.008 In2.008 0.29276767 -0.00007260 0.00010803 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.008 In2.008 0.25244002 0.00059791 -0.00069174 -0.00000041 VJAIP 2 Mu2.0001 Se2.019 In2.008 In2.008 0.26018834 -0.00033031 0.00040845 -0.00000013 VJAIP 2 Mu2.0001 Se2.020 In2.008 In2.008 0.26151193 0.00005326 -0.00007485 0.00000000 VJAIP 2 Mu2.0001 Se2.021 In2.008 In2.008 0.28386810 0.00016205 -0.00017452 -0.00000003 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.004 0.27337135 0.00040852 -0.00049500 -0.00000020 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.005 0.19676033 -0.00031220 0.00032024 -0.00000010 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.005 0.26553118 -0.00034744 0.00041301 -0.00000014 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.005 0.22475656 0.00013830 -0.00013975 -0.00000002 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.005 0.29352741 0.00002739 -0.00001579 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.005 0.27655831 0.00027867 -0.00034108 -0.00000010 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.006 0.14611127 0.00061901 -0.00054550 -0.00000034 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.006 0.21488212 -0.00083151 0.00086582 -0.00000072 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.006 0.17410750 0.00053541 -0.00052695 -0.00000028 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.006 0.24287835 0.00058098 -0.00066643 -0.00000039 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.006 0.22590925 0.00000001 -0.00001768 0.00000000 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.006 0.29468010 0.00088940 -0.00108672 -0.00000097 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.006 0.25273021 0.00021142 -0.00024002 -0.00000005 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.006 0.28117341 -0.00102815 0.00132908 -0.00000137 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.006 0.28892173 0.00069004 -0.00090981 -0.00000063 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.006 0.29024532 0.00041551 -0.00055743 -0.00000023 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.007 0.13075902 0.00093372 -0.00073557 -0.00000069 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.007 0.19952987 0.00019763 -0.00020944 -0.00000004 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.007 0.15875525 -0.00088836 0.00081097 -0.00000072 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.007 0.22752610 -0.00000628 0.00002191 0.00000000 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.007 0.21055700 -0.00178424 0.00195011 -0.00000348 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.007 0.27932785 -0.00010284 0.00010627 -0.00000001 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.007 0.23737796 0.00066161 -0.00076778 -0.00000051 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.007 0.26582116 -0.00182158 0.00222868 -0.00000406 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.007 0.27356948 0.00156526 -0.00195589 -0.00000306 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.007 0.27489307 0.00063683 -0.00082033 -0.00000052 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.007 0.29724924 -0.00141242 0.00179885 -0.00000254 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.008 0.09638017 -0.00059110 0.00036070 -0.00000021 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.008 0.16515102 0.00008017 -0.00006171 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.008 0.12437640 0.00026557 -0.00019394 -0.00000005 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.008 0.19314724 -0.00012900 0.00012568 -0.00000002 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.008 0.17617815 0.00098868 -0.00096618 -0.00000096 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.008 0.24494900 -0.00014746 0.00017150 -0.00000003 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.008 0.20299910 -0.00036802 0.00038892 -0.00000014 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.008 0.27176995 0.00008508 -0.00008670 -0.00000001 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.008 0.23144231 0.00128868 -0.00149906 -0.00000193 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23919063 -0.00108207 0.00128496 -0.00000139 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.008 0.24051421 -0.00011779 0.00015535 -0.00000002 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.008 0.26287038 0.00048414 -0.00057633 -0.00000028 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.008 0.28400603 0.00101450 -0.00129079 -0.00000131 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.008 0.29278916 0.00095383 -0.00121177 -0.00000116 VJAIP 2 Mu2.0001 Se2.014 In2.009 In2.009 0.07538245 -0.00151781 0.00073327 -0.00000111 VJAIP 2 Mu2.0002 Se2.014 In2.009 In2.009 0.14415330 0.00003953 -0.00003812 0.00000000 VJAIP 2 Mu2.0001 Se2.015 In2.009 In2.009 0.10337868 0.00094248 -0.00060767 -0.00000057 VJAIP 2 Mu2.0002 Se2.015 In2.009 In2.009 0.17214953 0.00023326 -0.00021512 -0.00000005 VJAIP 2 Mu2.0001 Se2.016 In2.009 In2.009 0.15518043 0.00190606 -0.00171003 -0.00000326 VJAIP 2 Mu2.0002 Se2.016 In2.009 In2.009 0.22395128 0.00035916 -0.00044204 -0.00000016 VJAIP 2 Mu2.0001 Se2.017 In2.009 In2.009 0.18200139 -0.00111333 0.00112276 -0.00000125 VJAIP 2 Mu2.0002 Se2.017 In2.009 In2.009 0.25077224 -0.00006192 0.00005573 0.00000000 VJAIP 2 Mu2.0001 Se2.018 In2.009 In2.009 0.21044459 0.00210368 -0.00229044 -0.00000482 VJAIP 2 Mu2.0002 Se2.018 In2.009 In2.009 0.27921544 -0.00010122 0.00010830 -0.00000001 VJAIP 2 Mu2.0001 Se2.019 In2.009 In2.009 0.21819291 -0.00004774 0.00004528 0.00000000 VJAIP 2 Mu2.0002 Se2.019 In2.009 In2.009 0.28696376 -0.00011255 0.00013514 -0.00000002 VJAIP 2 Mu2.0001 Se2.020 In2.009 In2.009 0.21951650 0.00051752 -0.00057507 -0.00000030 VJAIP 2 Mu2.0002 Se2.020 In2.009 In2.009 0.28828735 0.00016178 -0.00020298 -0.00000003 VJAIP 2 Mu2.0001 Se2.021 In2.009 In2.009 0.24187267 0.00193599 -0.00226424 -0.00000438 VJAIP 2 Mu2.0001 Se2.022 In2.009 In2.009 0.26300831 -0.00011549 0.00014619 -0.00000002 VJAIP 2 Mu2.0001 Se2.023 In2.009 In2.009 0.27179144 0.00236838 -0.00292522 -0.00000693 VJAIM 1 Mu1.0001 Se1.024 In1.013 In1.012 0.24421708 0.00008572 -0.00010753 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.013 In1.012 0.24760143 0.00000527 -0.00000496 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.013 In1.012 0.26771934 0.00011049 -0.00009393 -0.00000001 VJAIM 1 Mu1.0002 Se1.025 In1.013 In1.012 0.27110369 -0.00001838 0.00001034 0.00000000 VJAIM 1 Mu1.0001 Se1.026 In1.013 In1.012 0.28147574 -0.00011453 0.00017565 -0.00000002 VJAIM 1 Mu1.0002 Se1.026 In1.013 In1.012 0.28486009 -0.00061265 0.00083748 -0.00000051 VJAIM 1 Mu1.0001 Se1.027 In1.013 In1.012 0.29953550 -0.00004806 0.00002021 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.011 0.28774439 0.00078443 -0.00100238 -0.00000079 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.011 0.29112874 -0.00021963 0.00029675 -0.00000007 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.012 0.22230176 0.00017150 -0.00019850 -0.00000003 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.012 0.22568611 -0.00005309 0.00005465 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.012 0.29272444 0.00001345 0.00000117 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.012 0.24580401 -0.00003517 0.00004860 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.012 0.24918836 0.00032382 -0.00039002 -0.00000013 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.012 0.25956041 0.00074517 -0.00090544 -0.00000067 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.012 0.26294476 -0.00053523 0.00066291 -0.00000035 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.012 0.27762017 -0.00012643 0.00011752 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.012 0.28100452 -0.00016344 0.00019866 -0.00000003 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.012 0.28765628 -0.00041556 0.00055014 -0.00000023 VJAIM 1 Mu1.0002 Se1.028 In1.014 In1.012 0.29104063 -0.00012455 0.00015165 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.014 In1.013 0.20624687 0.00011374 -0.00013663 -0.00000002 VJAIM 1 Mu1.0002 Se1.024 In1.014 In1.013 0.20963122 -0.00004199 0.00004964 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.014 In1.013 0.27666956 0.00057371 -0.00070648 -0.00000041 VJAIM 1 Mu1.0001 Se1.025 In1.014 In1.013 0.22974913 -0.00048826 0.00058319 -0.00000028 VJAIM 1 Mu1.0002 Se1.025 In1.014 In1.013 0.23313348 0.00010808 -0.00013941 -0.00000002 VJAIM 1 Mu1.0001 Se1.026 In1.014 In1.013 0.24350553 -0.00017535 0.00024050 -0.00000004 VJAIM 1 Mu1.0002 Se1.026 In1.014 In1.013 0.24688988 -0.00001278 0.00009594 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.014 In1.013 0.26156529 0.00008823 -0.00011222 -0.00000001 VJAIM 1 Mu1.0002 Se1.027 In1.014 In1.013 0.26494964 0.00004027 -0.00005391 0.00000000 VJAIM 1 Mu1.0001 Se1.028 In1.014 In1.013 0.27160139 0.00020246 -0.00027363 -0.00000006 VJAIM 1 Mu1.0002 Se1.028 In1.014 In1.013 0.27498574 0.00015980 -0.00021153 -0.00000003 VJAIM 1 Mu1.0001 Se1.029 In1.014 In1.013 0.29948346 -0.00001506 0.00002865 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.010 0.29207136 0.00000724 -0.00001009 0.00000000 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.010 0.29545571 -0.00003598 0.00004804 0.00000000 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.011 0.26805926 0.00122446 -0.00148958 -0.00000182 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.011 0.27144361 -0.00046621 0.00058581 -0.00000027 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.011 0.29156152 -0.00003773 0.00003681 0.00000000 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.011 0.29494587 0.00011540 -0.00013211 -0.00000002 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.012 0.20261663 -0.00009700 0.00011747 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.012 0.20600098 -0.00008077 0.00009928 -0.00000001 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.012 0.27303932 0.00005270 -0.00004779 0.00000000 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.012 0.22611889 -0.00027011 0.00034116 -0.00000009 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.012 0.22950324 -0.00020740 0.00024899 -0.00000005 VJAIM 1 Mu1.0003 Se1.025 In1.015 In1.012 0.29654157 0.00019859 -0.00025219 -0.00000005 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.012 0.23987529 0.00070536 -0.00085024 -0.00000060 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.012 0.24325964 -0.00021698 0.00027307 -0.00000006 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.012 0.25793505 0.00033779 -0.00045445 -0.00000015 VJAIM 1 Mu1.0002 Se1.027 In1.015 In1.012 0.26131940 0.00020086 -0.00025519 -0.00000005 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.012 0.26797116 -0.00023824 0.00033656 -0.00000008 VJAIM 1 Mu1.0002 Se1.028 In1.015 In1.012 0.27135551 0.00019147 -0.00025939 -0.00000005 VJAIM 1 Mu1.0001 Se1.029 In1.015 In1.012 0.29585322 -0.00001213 -0.00000433 0.00000000 VJAIM 1 Mu1.0002 Se1.029 In1.015 In1.012 0.29923757 0.00014837 -0.00020971 -0.00000003 VJAIM 1 Mu1.0001 Se1.024 In1.015 In1.013 0.18656174 0.00010721 -0.00012735 -0.00000001 VJAIM 1 Mu1.0002 Se1.024 In1.015 In1.013 0.18994609 -0.00004180 0.00004814 0.00000000 VJAIM 1 Mu1.0003 Se1.024 In1.015 In1.013 0.25698443 -0.00014117 0.00019387 -0.00000003 VJAIM 1 Mu1.0001 Se1.025 In1.015 In1.013 0.21006400 -0.00035176 0.00037003 -0.00000013 VJAIM 1 Mu1.0002 Se1.025 In1.015 In1.013 0.21344835 0.00007421 -0.00008174 -0.00000001 VJAIM 1 Mu1.0003 Se1.025 In1.015 In1.013 0.28048669 0.00053044 -0.00063940 -0.00000034 VJAIM 1 Mu1.0001 Se1.026 In1.015 In1.013 0.22382040 -0.00046098 0.00051350 -0.00000024 VJAIM 1 Mu1.0002 Se1.026 In1.015 In1.013 0.22720475 0.00023296 -0.00027249 -0.00000006 VJAIM 1 Mu1.0003 Se1.026 In1.015 In1.013 0.29424309 -0.00004877 0.00006043 0.00000000 VJAIM 1 Mu1.0001 Se1.027 In1.015 In1.013 0.24188016 0.00029434 -0.00034206 -0.00000010 VJAIM 1 Mu1.0002 Se1.027 In1.015 In1.013 0.24526451 -0.00009869 0.00010708 -0.00000001 VJAIM 1 Mu1.0001 Se1.028 In1.015 In1.013 0.25191627 0.00027208 -0.00031760 -0.00000009 VJAIM 1 Mu1.0002 Se1.028 In1.015 In1.013 0.25530062 0.00013628 -0.00017536 -0.00000002 VJAIM 1 Mu1.0001 Se1.029 In1.015 In1.013 0.27979833 -0.00002423 0.00005473 0.00000000 VJAIM 1 Mu1.0002 Se1.029 In1.015 In1.013 0.28318268 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Mu1.0002 Se2.015 In2.005 In1.017 0.23319163 -0.00025952 0.00034244 -0.00000009 VJAIM 1 Mu1.0001 Se2.016 In2.005 In1.017 0.28160903 -0.00018535 0.00031282 -0.00000006 VJAIM 1 Mu1.0002 Se2.016 In2.005 In1.017 0.28499338 0.00021845 -0.00034070 -0.00000007 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.012 0.25716782 0.00068545 -0.00080215 -0.00000055 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.012 0.26055217 0.00015203 -0.00018047 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.012 0.28516405 0.00050285 -0.00059434 -0.00000030 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.012 0.28854840 -0.00030011 0.00038058 -0.00000011 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.013 0.24111293 0.00004078 -0.00004760 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.013 0.24449729 -0.00002410 0.00010793 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.013 0.26910916 0.00001893 -0.00003663 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.013 0.27249351 -0.00018027 0.00025970 -0.00000005 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.014 0.21919761 0.00053404 -0.00060786 -0.00000032 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.014 0.22258196 -0.00016892 0.00020419 -0.00000003 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.014 0.28962030 0.00020718 -0.00026734 -0.00000006 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.014 0.24719384 0.00043000 -0.00051559 -0.00000022 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.014 0.25057819 -0.00007182 0.00008524 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.014 0.29899559 0.00048910 -0.00070125 -0.00000034 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.015 0.19951248 0.00145695 -0.00152742 -0.00000223 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.015 0.20289684 0.00031219 -0.00033230 -0.00000010 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.015 0.26993517 -0.00021272 0.00024066 -0.00000005 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.015 0.22750871 0.00119056 -0.00132252 -0.00000157 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.015 0.23089306 -0.00057618 0.00065905 -0.00000038 VJAIM 1 Mu1.0003 Se2.015 In2.006 In1.015 0.29793140 0.00074061 -0.00094508 -0.00000070 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.015 0.27931046 0.00034561 -0.00054990 -0.00000019 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.015 0.28269482 -0.00125351 0.00161882 -0.00000203 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.016 0.17892534 -0.00050973 0.00050331 -0.00000026 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.016 0.18230969 -0.00046319 0.00050240 -0.00000023 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.016 0.24934802 0.00015089 -0.00017910 -0.00000003 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.016 0.20692157 -0.00025693 0.00025593 -0.00000007 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.016 0.21030592 0.00033692 -0.00036374 -0.00000012 VJAIM 1 Mu1.0003 Se2.015 In2.006 In1.016 0.27734425 -0.00049475 0.00059010 -0.00000029 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.016 0.25872332 -0.00032590 0.00047993 -0.00000016 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.016 0.26210767 0.00008404 0.00001631 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.006 In1.016 0.28554427 -0.00001932 0.00001557 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.006 In1.016 0.28892862 0.00002409 -0.00004367 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.006 In1.017 0.15116199 0.00081364 -0.00070277 -0.00000057 VJAIM 1 Mu1.0002 Se2.014 In2.006 In1.017 0.15454634 -0.00022456 0.00020100 -0.00000005 VJAIM 1 Mu1.0003 Se2.014 In2.006 In1.017 0.22158468 0.00013797 -0.00015962 -0.00000002 VJAIM 1 Mu1.0001 Se2.015 In2.006 In1.017 0.17915822 0.00058272 -0.00056108 -0.00000033 VJAIM 1 Mu1.0002 Se2.015 In2.006 In1.017 0.18254257 -0.00005414 0.00004427 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.006 In1.017 0.24958091 0.00004693 -0.00005602 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.006 In1.017 0.23095997 0.00026381 -0.00036861 -0.00000010 VJAIM 1 Mu1.0002 Se2.016 In2.006 In1.017 0.23434432 -0.00087370 0.00108284 -0.00000095 VJAIM 1 Mu1.0001 Se2.017 In2.006 In1.017 0.25778093 0.00014225 -0.00015611 -0.00000002 VJAIM 1 Mu1.0002 Se2.017 In2.006 In1.017 0.26116528 0.00014811 -0.00019961 -0.00000003 VJAIM 1 Mu1.0001 Se2.018 In2.006 In1.017 0.28622413 -0.00107396 0.00135264 -0.00000145 VJAIM 1 Mu1.0002 Se2.018 In2.006 In1.017 0.28960848 -0.00008347 0.00009579 -0.00000001 VJAIM 1 Mu1.0001 Se2.019 In2.006 In1.017 0.29397245 -0.00030362 0.00036930 -0.00000011 VJAIM 1 Mu1.0002 Se2.019 In2.006 In1.017 0.29735680 0.00000376 0.00000134 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.006 In1.017 0.29529604 0.00022883 -0.00028120 -0.00000006 VJAIM 1 Mu1.0002 Se2.020 In2.006 In1.017 0.29868039 -0.00110461 0.00141284 -0.00000156 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.012 0.24181557 -0.00002038 0.00000126 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.012 0.24519992 -0.00007593 0.00009258 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.012 0.26981180 -0.00006801 0.00006836 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.012 0.27319615 0.00005562 -0.00006190 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.013 0.22576068 0.00057563 -0.00064750 -0.00000037 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.013 0.22914503 0.00020482 -0.00026045 -0.00000005 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.013 0.29618337 0.00026447 -0.00031697 -0.00000008 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.013 0.25375691 0.00017304 -0.00018714 -0.00000003 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.013 0.25714126 -0.00035892 0.00043897 -0.00000016 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.014 0.20384536 -0.00022072 0.00026569 -0.00000006 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.014 0.20722971 -0.00055646 0.00060303 -0.00000034 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.014 0.27426805 -0.00141369 0.00165465 -0.00000234 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.014 0.23184159 0.00066102 -0.00077197 -0.00000051 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.014 0.23522594 0.00017508 -0.00020364 -0.00000004 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.014 0.28364334 0.00072040 -0.00092972 -0.00000067 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.014 0.28702769 0.00106355 -0.00132999 -0.00000141 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.015 0.18416023 -0.00013590 0.00012499 -0.00000002 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.015 0.18754458 0.00001949 -0.00001986 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.015 0.25458292 -0.00004646 0.00008543 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.015 0.21215646 -0.00066319 0.00071117 -0.00000047 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.015 0.21554081 0.00008320 -0.00008367 -0.00000001 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.015 0.28257915 -0.00019336 0.00027142 -0.00000005 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.015 0.26395821 -0.00111428 0.00137591 -0.00000153 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.015 0.26734256 0.00020280 -0.00024442 -0.00000005 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.015 0.29077917 -0.00025415 0.00035390 -0.00000009 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.015 0.29416352 0.00009491 -0.00015403 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.016 0.16357309 0.00058592 -0.00053298 -0.00000031 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.016 0.16695744 0.00039375 -0.00038003 -0.00000015 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.016 0.23399577 0.00035122 -0.00039558 -0.00000014 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.016 0.19156932 0.00059529 -0.00059093 -0.00000035 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.016 0.19495367 -0.00061952 0.00066857 -0.00000041 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.016 0.26199200 -0.00041554 0.00048657 -0.00000020 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.016 0.24337107 0.00016138 -0.00018368 -0.00000003 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.016 0.24675542 -0.00069283 0.00083620 -0.00000058 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.016 0.27019202 0.00040083 -0.00053129 -0.00000021 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.016 0.27357637 0.00068358 -0.00096025 -0.00000066 VJAIM 1 Mu1.0001 Se2.018 In2.007 In1.016 0.29863523 -0.00097897 0.00124550 -0.00000122 VJAIM 1 Mu1.0001 Se2.014 In2.007 In1.017 0.13580974 -0.00002388 0.00001699 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.007 In1.017 0.13919409 0.00011977 -0.00009840 -0.00000001 VJAIM 1 Mu1.0003 Se2.014 In2.007 In1.017 0.20623243 -0.00009985 0.00010477 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.007 In1.017 0.16380597 0.00002992 -0.00003916 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.007 In1.017 0.16719032 -0.00018802 0.00019639 -0.00000004 VJAIM 1 Mu1.0003 Se2.015 In2.007 In1.017 0.23422866 -0.00006602 0.00007007 0.00000000 VJAIM 1 Mu1.0001 Se2.016 In2.007 In1.017 0.21560772 -0.00054460 0.00061367 -0.00000033 VJAIM 1 Mu1.0002 Se2.016 In2.007 In1.017 0.21899207 0.00028312 -0.00031630 -0.00000009 VJAIM 1 Mu1.0003 Se2.016 In2.007 In1.017 0.28603041 -0.00013007 0.00015587 -0.00000002 VJAIM 1 Mu1.0001 Se2.017 In2.007 In1.017 0.24242868 -0.00022119 0.00028914 -0.00000006 VJAIM 1 Mu1.0002 Se2.017 In2.007 In1.017 0.24581303 0.00029626 -0.00040458 -0.00000012 VJAIM 1 Mu1.0001 Se2.018 In2.007 In1.017 0.27087188 -0.00020814 0.00026869 -0.00000006 VJAIM 1 Mu1.0002 Se2.018 In2.007 In1.017 0.27425623 -0.00000773 0.00000163 0.00000000 VJAIM 1 Mu1.0001 Se2.019 In2.007 In1.017 0.27862020 0.00030065 -0.00038532 -0.00000012 VJAIM 1 Mu1.0002 Se2.019 In2.007 In1.017 0.28200455 -0.00007945 0.00010153 -0.00000001 VJAIM 1 Mu1.0001 Se2.020 In2.007 In1.017 0.27994379 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Mu1.0001 Se2.014 In2.008 In1.013 0.19138183 -0.00030162 0.00030854 -0.00000009 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.013 0.19476618 -0.00021044 0.00022284 -0.00000005 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.013 0.26180452 -0.00010888 0.00012697 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.013 0.21937806 -0.00001436 0.00000183 0.00000000 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.013 0.22276241 0.00036411 -0.00046292 -0.00000017 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.013 0.28980074 0.00016595 -0.00019422 -0.00000003 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.013 0.27117981 0.00017333 -0.00024015 -0.00000004 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.013 0.27456416 0.00032930 -0.00046785 -0.00000015 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.013 0.29800076 -0.00002061 0.00003340 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.014 0.16946650 0.00009952 -0.00009925 -0.00000001 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.014 0.17285085 0.00021763 -0.00021556 -0.00000005 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.014 0.23988919 0.00078884 -0.00084358 -0.00000067 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.014 0.19746273 -0.00054449 0.00059635 -0.00000032 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.014 0.20084708 0.00004459 -0.00006659 0.00000000 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.014 0.26788542 -0.00060153 0.00074037 -0.00000045 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.014 0.24926448 -0.00054167 0.00071105 -0.00000039 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.014 0.25264883 -0.00067771 0.00079452 -0.00000054 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.014 0.27608544 0.00014167 -0.00020789 -0.00000003 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.014 0.27946979 0.00009476 -0.00012779 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.015 0.14978138 -0.00013516 0.00013082 -0.00000002 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.015 0.15316573 -0.00008739 0.00007464 -0.00000001 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.015 0.22020407 0.00009723 -0.00012173 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.015 0.17777761 -0.00014194 0.00015286 -0.00000002 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.015 0.18116196 0.00008626 -0.00009336 -0.00000001 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.015 0.24820029 -0.00020727 0.00024172 -0.00000005 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.015 0.22957936 0.00052295 -0.00054733 -0.00000029 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.015 0.23296371 0.00024856 -0.00031187 -0.00000008 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.015 0.25640031 0.00000337 -0.00000518 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.015 0.25978466 -0.00012070 0.00015533 -0.00000002 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.015 0.28484352 0.00050475 -0.00065187 -0.00000033 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.015 0.28822787 0.00026814 -0.00033701 -0.00000009 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.015 0.29259184 -0.00020201 0.00027700 -0.00000006 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.015 0.29597619 -0.00018518 0.00023677 -0.00000004 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.015 0.29391542 0.00017834 -0.00025260 -0.00000005 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.015 0.29729977 0.00004391 -0.00005046 0.00000000 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.016 0.12919423 -0.00022731 0.00016697 -0.00000004 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.016 0.13257858 -0.00017856 0.00013801 -0.00000002 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.016 0.19961692 -0.00018638 0.00019285 -0.00000004 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.016 0.15719046 -0.00008993 0.00006782 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.016 0.16057481 0.00028568 -0.00029121 -0.00000008 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.016 0.22761315 0.00025825 -0.00027692 -0.00000007 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.016 0.20899221 0.00004263 -0.00009079 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.016 0.21237656 0.00030557 -0.00038779 -0.00000012 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.016 0.27941490 0.00082124 -0.00098526 -0.00000081 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.016 0.23581317 -0.00011912 0.00014373 -0.00000002 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.016 0.23919752 -0.00025985 0.00033099 -0.00000009 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.016 0.26425637 0.00039704 -0.00048181 -0.00000019 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.016 0.26764072 0.00028887 -0.00034797 -0.00000010 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.016 0.27200469 -0.00017065 0.00021210 -0.00000004 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.016 0.27538904 -0.00004678 0.00005167 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.016 0.27332828 0.00005111 -0.00005347 0.00000000 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.016 0.27671263 0.00007170 -0.00007881 -0.00000001 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.016 0.29568445 -0.00025885 0.00032779 -0.00000008 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.016 0.29906880 0.00036436 -0.00046399 -0.00000017 VJAIM 1 Mu1.0001 Se2.014 In2.008 In1.017 0.10143089 -0.00008525 0.00005833 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.008 In1.017 0.10481524 -0.00006962 0.00004109 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.008 In1.017 0.17185357 0.00007963 -0.00006848 -0.00000001 VJAIM 1 Mu1.0001 Se2.015 In2.008 In1.017 0.12942712 -0.00027675 0.00022158 -0.00000006 VJAIM 1 Mu1.0002 Se2.015 In2.008 In1.017 0.13281147 0.00018663 -0.00016051 -0.00000003 VJAIM 1 Mu1.0003 Se2.015 In2.008 In1.017 0.19984980 -0.00008658 0.00009721 -0.00000001 VJAIM 1 Mu1.0001 Se2.016 In2.008 In1.017 0.18122887 0.00021532 -0.00018589 -0.00000004 VJAIM 1 Mu1.0002 Se2.016 In2.008 In1.017 0.18461322 0.00006764 -0.00010064 -0.00000001 VJAIM 1 Mu1.0003 Se2.016 In2.008 In1.017 0.25165155 -0.00006287 0.00008813 -0.00000001 VJAIM 1 Mu1.0001 Se2.017 In2.008 In1.017 0.20804982 0.00000453 -0.00000884 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.008 In1.017 0.21143417 -0.00010077 0.00012183 -0.00000001 VJAIM 1 Mu1.0003 Se2.017 In2.008 In1.017 0.27847251 0.00006775 -0.00008620 -0.00000001 VJAIM 1 Mu1.0001 Se2.018 In2.008 In1.017 0.23649303 0.00037869 -0.00045366 -0.00000017 VJAIM 1 Mu1.0002 Se2.018 In2.008 In1.017 0.23987738 0.00002422 -0.00002056 0.00000000 VJAIM 1 Mu1.0001 Se2.019 In2.008 In1.017 0.24424134 -0.00021272 0.00026417 -0.00000006 VJAIM 1 Mu1.0002 Se2.019 In2.008 In1.017 0.24762570 0.00012010 -0.00014717 -0.00000002 VJAIM 1 Mu1.0001 Se2.020 In2.008 In1.017 0.24556493 0.00030389 -0.00037626 -0.00000011 VJAIM 1 Mu1.0002 Se2.020 In2.008 In1.017 0.24894928 -0.00006433 0.00008786 -0.00000001 VJAIM 1 Mu1.0001 Se2.021 In2.008 In1.017 0.26792110 -0.00008641 0.00010511 -0.00000001 VJAIM 1 Mu1.0002 Se2.021 In2.008 In1.017 0.27130545 0.00011221 -0.00013970 -0.00000002 VJAIM 1 Mu1.0001 Se2.022 In2.008 In1.017 0.28905674 -0.00002360 0.00002404 0.00000000 VJAIM 1 Mu1.0002 Se2.022 In2.008 In1.017 0.29244109 -0.00009985 0.00012373 -0.00000001 VJAIM 1 Mu1.0001 Se2.023 In2.008 In1.017 0.29783988 0.00009383 -0.00010791 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.010 0.27589373 0.00091549 -0.00115786 -0.00000106 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.010 0.27927808 0.00027120 -0.00033433 -0.00000009 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.011 0.25188163 -0.00009188 0.00012573 -0.00000001 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.011 0.25526598 -0.00003101 0.00002782 0.00000000 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.011 0.27987786 -0.00048187 0.00059457 -0.00000029 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.011 0.28326221 0.00011796 -0.00014668 -0.00000002 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.012 0.18643900 0.00035945 -0.00040681 -0.00000015 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.012 0.18982335 0.00022371 -0.00024539 -0.00000005 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.012 0.25686169 -0.00034376 0.00038362 -0.00000013 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.012 0.21443523 0.00009883 -0.00009405 -0.00000001 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.012 0.21781958 -0.00015925 0.00019069 -0.00000003 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.012 0.28485792 0.00013923 -0.00017023 -0.00000002 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.012 0.26623698 0.00040336 -0.00046712 -0.00000019 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.012 0.26962133 -0.00016348 0.00020334 -0.00000003 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.012 0.29305794 -0.00018775 0.00020709 -0.00000004 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.012 0.29644229 0.00020388 -0.00027066 -0.00000006 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.013 0.17038411 0.00037220 -0.00032435 -0.00000012 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.013 0.17376846 -0.00013213 0.00011966 -0.00000002 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.013 0.24080680 -0.00144187 0.00161345 -0.00000233 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.013 0.19838034 0.00073366 -0.00077459 -0.00000057 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.013 0.20176469 -0.00012475 0.00013469 -0.00000002 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.013 0.26880303 0.00084271 -0.00099500 -0.00000084 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.013 0.25018209 0.00059652 -0.00075049 -0.00000045 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.013 0.25356644 -0.00001396 0.00002474 0.00000000 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.013 0.27700305 -0.00035856 0.00046438 -0.00000017 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.013 0.28038740 0.00007327 -0.00010020 -0.00000001 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.014 0.14846879 0.00121391 -0.00103045 -0.00000125 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.014 0.15185314 0.00115549 -0.00100675 -0.00000116 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.014 0.21889148 0.00105647 -0.00112082 -0.00000118 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.014 0.17646502 0.00068864 -0.00067454 -0.00000046 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.014 0.17984937 -0.00099329 0.00098389 -0.00000098 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.014 0.24688770 -0.00053283 0.00059062 -0.00000031 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.014 0.22826677 -0.00047191 0.00053178 -0.00000025 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.014 0.23165112 -0.00161911 0.00188634 -0.00000305 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.014 0.29868946 -0.00127044 0.00154517 -0.00000196 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.014 0.25508772 0.00063022 -0.00073630 -0.00000046 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.014 0.25847207 0.00092527 -0.00114602 -0.00000106 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.014 0.28353093 -0.00182828 0.00229286 -0.00000419 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.014 0.28691528 -0.00151889 0.00188026 -0.00000286 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.014 0.29127925 0.00035454 -0.00047640 -0.00000017 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.014 0.29466360 -0.00002877 0.00004018 0.00000000 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.014 0.29260283 0.00021268 -0.00029565 -0.00000006 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.014 0.29598719 -0.00051678 0.00067468 -0.00000035 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.015 0.12878366 -0.00055735 0.00042717 -0.00000024 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.015 0.13216801 -0.00034088 0.00027085 -0.00000009 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.015 0.19920635 -0.00025916 0.00026382 -0.00000007 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.015 0.15677989 0.00021710 -0.00019068 -0.00000004 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.015 0.16016424 0.00022905 -0.00021326 -0.00000005 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.015 0.22720258 0.00015798 -0.00017207 -0.00000003 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.015 0.20858164 0.00012289 -0.00014796 -0.00000002 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.015 0.21196599 0.00047349 -0.00052458 -0.00000025 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.015 0.27900433 0.00033656 -0.00040584 -0.00000014 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.015 0.23540260 -0.00037203 0.00042825 -0.00000016 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.015 0.23878695 -0.00023712 0.00028647 -0.00000007 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.015 0.26384580 0.00060031 -0.00072888 -0.00000044 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.015 0.26723016 0.00049786 -0.00060971 -0.00000030 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.015 0.27159412 -0.00054265 0.00066942 -0.00000036 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.015 0.27497847 -0.00006809 0.00009844 -0.00000001 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.015 0.27291771 0.00015113 -0.00018677 -0.00000003 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.015 0.27630206 -0.00000171 0.00000178 0.00000000 VJAIM 1 Mu1.0001 Se2.021 In2.009 In1.015 0.29527388 0.00016961 -0.00020060 -0.00000003 VJAIM 1 Mu1.0002 Se2.021 In2.009 In1.015 0.29865823 0.00048043 -0.00060863 -0.00000029 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.016 0.10819652 0.00040681 -0.00025325 -0.00000010 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.016 0.11158087 0.00003044 -0.00002484 0.00000000 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.016 0.17861920 -0.00123958 0.00116630 -0.00000145 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.016 0.13619275 0.00117036 -0.00094678 -0.00000111 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.016 0.13957710 -0.00030906 0.00025728 -0.00000008 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.016 0.20661543 0.00079218 -0.00082832 -0.00000066 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.016 0.18799450 0.00076760 -0.00080236 -0.00000062 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.016 0.19137885 -0.00027001 0.00028697 -0.00000008 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.016 0.25841718 0.00133694 -0.00157410 -0.00000210 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.016 0.21481545 -0.00003484 0.00007187 0.00000000 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.016 0.21819980 0.00011805 -0.00014629 -0.00000002 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.016 0.28523814 -0.00085383 0.00105612 -0.00000090 VJAIM 1 Mu1.0001 Se2.018 In2.009 In1.016 0.24325866 -0.00060065 0.00069760 -0.00000042 VJAIM 1 Mu1.0002 Se2.018 In2.009 In1.016 0.24664301 0.00012534 -0.00015251 -0.00000002 VJAIM 1 Mu1.0001 Se2.019 In2.009 In1.016 0.25100697 -0.00010383 0.00013353 -0.00000001 VJAIM 1 Mu1.0002 Se2.019 In2.009 In1.016 0.25439133 -0.00082752 0.00102835 -0.00000085 VJAIM 1 Mu1.0001 Se2.020 In2.009 In1.016 0.25233056 -0.00032384 0.00037858 -0.00000012 VJAIM 1 Mu1.0002 Se2.020 In2.009 In1.016 0.25571491 -0.00047114 0.00059372 -0.00000028 VJAIM 1 Mu1.0001 Se2.021 In2.009 In1.016 0.27468673 0.00170303 -0.00211583 -0.00000360 VJAIM 1 Mu1.0002 Se2.021 In2.009 In1.016 0.27807108 -0.00063844 0.00079725 -0.00000051 VJAIM 1 Mu1.0001 Se2.022 In2.009 In1.016 0.29582237 -0.00007838 0.00010706 -0.00000001 VJAIM 1 Mu1.0002 Se2.022 In2.009 In1.016 0.29920673 0.00057289 -0.00073510 -0.00000042 VJAIM 1 Mu1.0001 Se2.014 In2.009 In1.017 0.08043317 -0.00007669 0.00004001 0.00000000 VJAIM 1 Mu1.0002 Se2.014 In2.009 In1.017 0.08381752 0.00017467 -0.00009130 -0.00000002 VJAIM 1 Mu1.0003 Se2.014 In2.009 In1.017 0.15085586 -0.00031034 0.00025950 -0.00000008 VJAIM 1 Mu1.0001 Se2.015 In2.009 In1.017 0.10842940 0.00074211 -0.00049864 -0.00000037 VJAIM 1 Mu1.0002 Se2.015 In2.009 In1.017 0.11181375 -0.00025980 0.00017967 -0.00000005 VJAIM 1 Mu1.0003 Se2.015 In2.009 In1.017 0.17885209 0.00022114 -0.00021413 -0.00000005 VJAIM 1 Mu1.0001 Se2.016 In2.009 In1.017 0.16023115 -0.00000299 -0.00000487 0.00000000 VJAIM 1 Mu1.0002 Se2.016 In2.009 In1.017 0.16361550 -0.00008285 0.00007748 -0.00000001 VJAIM 1 Mu1.0003 Se2.016 In2.009 In1.017 0.23065384 0.00027900 -0.00031460 -0.00000009 VJAIM 1 Mu1.0001 Se2.017 In2.009 In1.017 0.18705211 -0.00019397 0.00020198 -0.00000004 VJAIM 1 Mu1.0002 Se2.017 In2.009 In1.017 0.19043646 0.00017205 -0.00017996 -0.00000003 VJAIM 1 Mu1.0003 Se2.017 In2.009 In1.017 0.25747479 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Mu2.0001 Se1.029 In2.005 In1.017 0.25782406 -0.00006214 0.00008426 -0.00000001 VJAIM 2 Mu2.0001 Se1.030 In2.005 In1.017 0.27253053 0.00011901 -0.00015025 -0.00000002 VJAIM 2 Mu2.0001 Se1.031 In2.005 In1.017 0.28569524 -0.00015867 0.00021866 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.011 0.28538687 0.00096103 -0.00122363 -0.00000118 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.012 0.21994424 -0.00018120 0.00019879 -0.00000004 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.012 0.28871509 -0.00003903 0.00002861 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.012 0.24344650 -0.00010048 0.00012277 -0.00000001 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.012 0.25720290 0.00054296 -0.00066838 -0.00000036 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.012 0.27526266 0.00016740 -0.00018364 -0.00000003 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.012 0.28529877 -0.00012673 0.00022708 -0.00000003 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.013 0.20388935 0.00016526 -0.00019395 -0.00000003 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.013 0.27266020 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Mu2.0002 Se1.026 In2.006 In1.014 0.28800353 -0.00050743 0.00064281 -0.00000033 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.014 0.23729245 -0.00008553 0.00008899 -0.00000001 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.014 0.24732855 0.00039797 -0.00046250 -0.00000018 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.014 0.27521062 0.00004194 -0.00005416 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.014 0.28991709 -0.00002915 0.00004640 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.015 0.16228890 -0.00041774 0.00037769 -0.00000016 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.015 0.23105975 -0.00004492 0.00005171 0.00000000 VJAIM 2 Mu2.0001 Se1.025 In2.006 In1.015 0.18579116 0.00003655 -0.00003794 0.00000000 VJAIM 2 Mu2.0002 Se1.025 In2.006 In1.015 0.25456201 -0.00070709 0.00081319 -0.00000057 VJAIM 2 Mu2.0001 Se1.026 In2.006 In1.015 0.19954756 0.00009098 -0.00011361 -0.00000001 VJAIM 2 Mu2.0002 Se1.026 In2.006 In1.015 0.26831841 0.00099269 -0.00114790 -0.00000114 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.015 0.21760732 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Mu2.0002 Se1.026 In2.006 In1.016 0.24773126 -0.00036849 0.00038697 -0.00000014 VJAIM 2 Mu2.0001 Se1.027 In2.006 In1.016 0.19702018 0.00007345 -0.00009826 -0.00000001 VJAIM 2 Mu2.0002 Se1.027 In2.006 In1.016 0.26579102 0.00018092 -0.00021820 -0.00000004 VJAIM 2 Mu2.0001 Se1.028 In2.006 In1.016 0.20705628 -0.00045870 0.00051478 -0.00000024 VJAIM 2 Mu2.0002 Se1.028 In2.006 In1.016 0.27582713 -0.00006592 0.00009872 -0.00000001 VJAIM 2 Mu2.0001 Se1.029 In2.006 In1.016 0.23493835 -0.00001153 0.00002485 0.00000000 VJAIM 2 Mu2.0001 Se1.030 In2.006 In1.016 0.24964482 -0.00026433 0.00032499 -0.00000009 VJAIM 2 Mu2.0001 Se1.031 In2.006 In1.016 0.26280953 -0.00031520 0.00042344 -0.00000013 VJAIM 2 Mu2.0001 Se1.032 In2.006 In1.016 0.28409788 0.00008784 -0.00014815 -0.00000001 VJAIM 2 Mu2.0001 Se1.033 In2.006 In1.016 0.29929157 0.00003331 -0.00010929 0.00000000 VJAIM 2 Mu2.0001 Se1.024 In2.006 In1.017 0.11393841 -0.00022706 0.00015305 -0.00000003 VJAIM 2 Mu2.0002 Se1.024 In2.006 In1.017 0.18270926 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Mu2.0001 Se2.016 In1.015 In1.014 0.28088689 -0.00016916 0.00020126 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.011 0.28391460 0.00007367 -0.00008644 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.012 0.21847197 -0.00025140 0.00027607 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.012 0.28724282 -0.00035920 0.00043330 -0.00000016 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.012 0.24646820 -0.00011059 0.00011031 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.012 0.29826995 -0.00015896 0.00020841 -0.00000003 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.013 0.20241708 -0.00024379 0.00026167 -0.00000006 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.013 0.27118793 -0.00019333 0.00022852 -0.00000004 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.013 0.23041331 0.00003795 -0.00005977 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.013 0.29918416 0.00046796 -0.00057249 -0.00000027 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.013 0.28221506 0.00004689 -0.00006599 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.014 0.18050176 -0.00037278 0.00037323 -0.00000014 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.014 0.24927261 -0.00025424 0.00030255 -0.00000008 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.014 0.20849799 -0.00024706 0.00027316 -0.00000007 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.014 0.27726884 0.00040073 -0.00046848 -0.00000019 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.014 0.26029974 0.00008408 -0.00010129 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.014 0.28712069 -0.00017227 0.00020909 -0.00000004 VJAIM 2 Mu2.0001 Se2.014 In1.016 In1.015 0.16081663 -0.00045117 0.00040726 -0.00000018 VJAIM 2 Mu2.0002 Se2.014 In1.016 In1.015 0.22958748 -0.00033720 0.00037464 -0.00000013 VJAIM 2 Mu2.0001 Se2.015 In1.016 In1.015 0.18881286 -0.00049813 0.00050210 -0.00000025 VJAIM 2 Mu2.0002 Se2.015 In1.016 In1.015 0.25758371 0.00043256 -0.00050330 -0.00000022 VJAIM 2 Mu2.0001 Se2.016 In1.016 In1.015 0.24061461 0.00006515 -0.00008506 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.016 In1.015 0.26743557 -0.00014473 0.00017279 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In1.016 In1.015 0.29587878 0.00064355 -0.00081409 -0.00000052 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.010 0.28016335 0.00010076 -0.00011675 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.011 0.25615126 -0.00006451 0.00007787 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.011 0.28414749 -0.00008598 0.00010241 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.012 0.19070863 -0.00001505 0.00001616 0.00000000 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.012 0.25947947 -0.00000339 0.00000542 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.012 0.21870485 -0.00002810 0.00002154 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.012 0.28747570 -0.00002810 0.00003384 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.012 0.27050661 0.00009764 -0.00010881 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.012 0.29732756 -0.00009508 0.00012517 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.013 0.17465374 0.00018176 -0.00017193 -0.00000003 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.013 0.24342459 -0.00006137 0.00006226 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.013 0.20264997 0.00019898 -0.00021835 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.013 0.27142082 0.00007331 -0.00009629 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.013 0.25445172 -0.00003636 0.00004573 0.00000000 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.013 0.28127267 -0.00003023 0.00004225 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.014 0.15273841 0.00022022 -0.00019646 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.014 0.22150926 0.00004823 -0.00005355 0.00000000 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.014 0.18073464 0.00015914 -0.00015201 -0.00000002 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.014 0.24950549 0.00004331 -0.00005444 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.014 0.23253639 -0.00008193 0.00008927 -0.00000001 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.014 0.25935735 0.00012389 -0.00015159 -0.00000002 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.014 0.28780056 -0.00032172 0.00041202 -0.00000013 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.014 0.29554887 -0.00013197 0.00017555 -0.00000002 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.014 0.29687246 -0.00013828 0.00017867 -0.00000002 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.015 0.13305329 -0.00015759 0.00012420 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.015 0.20182414 -0.00024288 0.00024755 -0.00000006 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.015 0.16104952 -0.00030773 0.00028339 -0.00000009 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.015 0.22982037 0.00022874 -0.00025266 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.015 0.21285127 0.00014898 -0.00016636 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.015 0.28162212 0.00035091 -0.00041805 -0.00000015 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.015 0.23967222 -0.00003061 0.00003557 0.00000000 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.015 0.26811543 0.00041176 -0.00051172 -0.00000021 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.015 0.27586375 0.00001163 -0.00002088 0.00000000 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.015 0.27718733 0.00036066 -0.00045218 -0.00000016 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.015 0.29954350 -0.00028843 0.00036645 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In1.017 In1.016 0.11246614 0.00024599 -0.00016687 -0.00000004 VJAIM 2 Mu2.0002 Se2.014 In1.017 In1.016 0.18123699 0.00011844 -0.00011732 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In1.017 In1.016 0.14046237 0.00037039 -0.00030716 -0.00000011 VJAIM 2 Mu2.0002 Se2.015 In1.017 In1.016 0.20923322 -0.00014223 0.00013752 -0.00000002 VJAIM 2 Mu2.0001 Se2.016 In1.017 In1.016 0.19226412 -0.00013443 0.00014530 -0.00000002 VJAIM 2 Mu2.0002 Se2.016 In1.017 In1.016 0.26103497 -0.00070191 0.00081873 -0.00000057 VJAIM 2 Mu2.0001 Se2.017 In1.017 In1.016 0.21908508 0.00005529 -0.00005861 0.00000000 VJAIM 2 Mu2.0002 Se2.017 In1.017 In1.016 0.28785593 0.00019927 -0.00025756 -0.00000005 VJAIM 2 Mu2.0001 Se2.018 In1.017 In1.016 0.24752828 -0.00050081 0.00059997 -0.00000030 VJAIM 2 Mu2.0001 Se2.019 In1.017 In1.016 0.25527660 -0.00009032 0.00011060 -0.00000001 VJAIM 2 Mu2.0001 Se2.020 In1.017 In1.016 0.25660019 -0.00040399 0.00049737 -0.00000020 VJAIM 2 Mu2.0001 Se2.021 In1.017 In1.016 0.27895636 0.00034682 -0.00043029 -0.00000015 VJAIM 2 Mu2.0001 Se2.014 In2.006 In2.005 0.26748915 -0.00088097 0.00109197 -0.00000096 VJAIM 2 Mu2.0001 Se2.015 In2.006 In2.005 0.29548538 -0.00051104 0.00068184 -0.00000035 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.005 0.25213690 -0.00062640 0.00078984 -0.00000049 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.005 0.28013313 -0.00036240 0.00049171 -0.00000018 VJAIM 2 Mu2.0001 Se2.014 In2.007 In2.006 0.20148784 -0.00087840 0.00093930 -0.00000083 VJAIM 2 Mu2.0002 Se2.014 In2.007 In2.006 0.27025869 -0.00085978 0.00100727 -0.00000087 VJAIM 2 Mu2.0001 Se2.015 In2.007 In2.006 0.22948407 -0.00022748 0.00021883 -0.00000005 VJAIM 2 Mu2.0002 Se2.015 In2.007 In2.006 0.29825492 -0.00041016 0.00049052 -0.00000020 VJAIM 2 Mu2.0001 Se2.016 In2.007 In2.006 0.28128582 -0.00041958 0.00061527 -0.00000026 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.004 0.29436907 -0.00000214 -0.00002620 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.005 0.21775805 0.00053251 -0.00062087 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.005 0.28652889 0.00074869 -0.00094666 -0.00000071 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.005 0.24575427 0.00043378 -0.00054164 -0.00000023 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.005 0.29755602 0.00009450 -0.00004005 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.006 0.16710899 0.00059367 -0.00054985 -0.00000033 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.006 0.23587984 0.00067026 -0.00071513 -0.00000048 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.006 0.19510522 -0.00017289 0.00022335 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.006 0.26387607 -0.00021963 0.00029500 -0.00000006 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.006 0.24690697 0.00023278 -0.00028503 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.006 0.27372792 0.00005896 -0.00008594 -0.00000001 VJAIM 2 Mu2.0001 Se2.014 In2.008 In2.007 0.15175674 -0.00012750 0.00012116 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In2.008 In2.007 0.22052759 -0.00011168 0.00010295 -0.00000001 VJAIM 2 Mu2.0001 Se2.015 In2.008 In2.007 0.17975297 -0.00009525 0.00008428 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.008 In2.007 0.24852381 -0.00017570 0.00019846 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.008 In2.007 0.23155472 -0.00021024 0.00030045 -0.00000006 VJAIM 2 Mu2.0001 Se2.017 In2.008 In2.007 0.25837567 -0.00024476 0.00033340 -0.00000008 VJAIM 2 Mu2.0001 Se2.018 In2.008 In2.007 0.28681888 0.00002190 -0.00002718 0.00000000 VJAIM 2 Mu2.0001 Se2.019 In2.008 In2.007 0.29456720 0.00040418 -0.00051215 -0.00000021 VJAIM 2 Mu2.0001 Se2.020 In2.008 In2.007 0.29589078 -0.00049136 0.00061775 -0.00000030 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.004 0.27337135 -0.00080745 0.00101877 -0.00000082 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.005 0.19676033 0.00023746 -0.00028366 -0.00000007 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.005 0.26553118 -0.00045127 0.00051791 -0.00000023 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.005 0.22475656 -0.00001127 0.00002792 0.00000000 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.005 0.29352741 0.00016091 -0.00018971 -0.00000003 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.005 0.27655831 0.00030302 -0.00035521 -0.00000011 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.006 0.14611127 -0.00100060 0.00084413 -0.00000084 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.006 0.21488212 -0.00148360 0.00156270 -0.00000232 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.006 0.17410750 -0.00075838 0.00073049 -0.00000055 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.006 0.24287835 0.00064812 -0.00072096 -0.00000047 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.006 0.22590925 0.00023599 -0.00025848 -0.00000006 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.006 0.29468010 0.00144057 -0.00176679 -0.00000255 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.006 0.25273021 -0.00050361 0.00059562 -0.00000030 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.006 0.28117341 0.00136355 -0.00170617 -0.00000233 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.006 0.28892173 0.00083651 -0.00108941 -0.00000091 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.006 0.29024532 0.00038734 -0.00049889 -0.00000019 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.007 0.13075902 0.00070692 -0.00054402 -0.00000038 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.007 0.19952987 0.00014533 -0.00014626 -0.00000002 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.007 0.15875525 0.00011252 -0.00010966 -0.00000001 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.007 0.22752610 -0.00005343 0.00005572 0.00000000 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.007 0.21055700 0.00011213 -0.00012308 -0.00000001 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.007 0.27932785 -0.00023351 0.00028290 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.007 0.23737796 0.00046456 -0.00052612 -0.00000024 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.007 0.26582116 -0.00055295 0.00066764 -0.00000037 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.007 0.27356948 -0.00027195 0.00034263 -0.00000009 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.007 0.27489307 -0.00057050 0.00070778 -0.00000040 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.007 0.29724924 -0.00000378 -0.00001080 0.00000000 VJAIM 2 Mu2.0001 Se2.014 In2.009 In2.008 0.09638017 -0.00017636 0.00010206 -0.00000002 VJAIM 2 Mu2.0002 Se2.014 In2.009 In2.008 0.16515102 0.00022743 -0.00020095 -0.00000005 VJAIM 2 Mu2.0001 Se2.015 In2.009 In2.008 0.12437640 0.00023345 -0.00017628 -0.00000004 VJAIM 2 Mu2.0002 Se2.015 In2.009 In2.008 0.19314724 -0.00009655 0.00009349 -0.00000001 VJAIM 2 Mu2.0001 Se2.016 In2.009 In2.008 0.17617815 -0.00022236 0.00021638 -0.00000005 VJAIM 2 Mu2.0002 Se2.016 In2.009 In2.008 0.24494900 -0.00024116 0.00027554 -0.00000007 VJAIM 2 Mu2.0001 Se2.017 In2.009 In2.008 0.20299910 -0.00016087 0.00016083 -0.00000003 VJAIM 2 Mu2.0002 Se2.017 In2.009 In2.008 0.27176995 0.00014915 -0.00018113 -0.00000003 VJAIM 2 Mu2.0001 Se2.018 In2.009 In2.008 0.23144231 -0.00024807 0.00029876 -0.00000007 VJAIM 2 Mu2.0001 Se2.019 In2.009 In2.008 0.23919063 0.00022255 -0.00026605 -0.00000006 VJAIM 2 Mu2.0001 Se2.020 In2.009 In2.008 0.24051421 -0.00028128 0.00033790 -0.00000010 VJAIM 2 Mu2.0001 Se2.021 In2.009 In2.008 0.26287038 0.00032633 -0.00039828 -0.00000013 VJAIM 2 Mu2.0001 Se2.022 In2.009 In2.008 0.28400603 -0.00070762 0.00089181 -0.00000063 VJAIM 2 Mu2.0001 Se2.023 In2.009 In2.008 0.29278916 0.00018027 -0.00021576 -0.00000004 ******************************************************************************** CASPT2 PROPERTY SECTION TRDNS2A WARNING: Presently, the active/active submatrices of the density matrix is roughly approximated only. -------------------------------------------------------------------------------- Output orbitals are computed as natural orbitals of a density matrix defined as: D = (D0 + D1 + D2)/ (Default option) where D0..D2 are zeroth..2nd order contribs. and |PSI> is the total wave function. Molecular orbitals: ------------------- Output orbitals from CASPT2 Molecular orbitals for symmetry species 1 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9971 1.9967 1.9913 1.9913 1.9903 1.9899 1.9893 1.9890 1.9879 1.9873 1 FE1 1s 0.0336 0.4142 0.0088 0.0283 0.0036 0.0883 0.0007 0.0270 0.0045 0.0486 2 FE1 1s 0.0591 0.7273 0.0131 0.0515 0.0061 0.1646 0.0011 0.0479 0.0088 0.0901 3 FE1 1s 0.0370 0.4870 0.0175 0.0578 0.0064 0.1321 0.0005 0.0532 0.0069 0.0862 4 FE1 1s 0.0172 0.0253 0.0748 -0.0527 -0.0218 -0.0076 -0.0041 -0.0630 0.0207 0.0595 5 FE1 1s -0.0250 0.0101 -0.0939 -0.0332 0.0931 -0.1259 -0.0120 0.1311 -0.0995 -0.1402 6 FE1 1s 0.0059 -0.0085 0.0059 0.0168 0.0245 0.0259 0.0075 -0.0224 -0.0170 0.0640 7 FE1 2px 0.0000 0.0000 -0.0006 0.0022 0.0642 -0.0045 0.0313 -0.0043 -0.0001 -0.0564 8 FE1 2px 0.0001 0.0001 -0.0033 0.0142 0.4214 -0.0296 0.2060 -0.0286 -0.0003 -0.3754 9 FE1 2px 0.0001 -0.0004 0.0005 0.0078 0.2187 -0.0145 0.1053 -0.0152 0.0153 -0.2094 10 FE1 2px -0.0004 0.0006 -0.0035 0.0045 0.0279 -0.0027 -0.0092 -0.0002 -0.0001 0.0043 11 FE1 2px -0.0009 0.0040 -0.0263 0.0143 0.1161 -0.0185 0.0855 -0.0025 -0.0841 0.0855 12 FE1 2pz -0.0006 0.0011 -0.0827 -0.0512 -0.0025 -0.0104 -0.0011 0.0054 0.0039 0.0329 13 FE1 2pz -0.0038 0.0068 -0.5459 -0.3380 -0.0168 -0.0686 -0.0076 0.0358 0.0262 0.2200 14 FE1 2pz -0.0025 -0.0020 -0.2923 -0.1750 -0.0088 -0.0153 -0.0047 0.0236 0.0163 0.1469 15 FE1 2pz -0.0118 0.0326 -0.0869 -0.0513 0.0044 -0.1163 0.0070 0.0349 -0.0189 -0.2006 16 FE1 2pz 0.0006 0.0315 -0.0235 -0.0575 -0.0558 -0.0760 -0.0114 -0.0252 0.0356 -0.1545 17 FE1 3d0 0.0165 -0.0116 0.3970 -0.6869 0.0552 0.1906 0.0574 -0.0611 -0.0370 0.0333 18 FE1 3d0 0.0081 -0.0010 0.1579 -0.2702 0.0243 0.0786 0.0233 -0.0266 -0.0165 0.0227 19 FE1 3d0 0.0204 -0.0141 0.0537 -0.0239 -0.0536 0.0762 -0.0183 -0.0984 0.0489 0.0722 20 FE1 3d1+ -0.0010 0.0008 -0.0289 0.0466 0.0074 -0.0146 0.0120 0.0041 -0.0272 0.0121 21 FE1 3d1+ -0.0005 0.0005 -0.0161 0.0226 0.0240 -0.0086 0.0198 0.0013 -0.0330 0.0214 22 FE1 3d1+ 0.0002 -0.0025 -0.0173 0.0226 0.1380 -0.0025 0.1025 0.0054 -0.0894 0.1304 23 FE1 3d2+ 0.0003 -0.0002 0.0087 -0.0136 -0.0115 0.0037 -0.0090 -0.0016 0.0222 -0.0132 24 FE1 3d2+ -0.0002 -0.0001 0.0064 -0.0094 -0.0214 0.0027 -0.0147 -0.0006 0.0242 -0.0204 25 FE1 3d2+ 0.0011 -0.0046 0.0059 0.0116 -0.0185 0.0115 0.0246 0.0026 0.0410 0.0107 26 FE1 4f0 -0.0001 -0.0001 -0.0024 -0.0004 0.0001 -0.0006 0.0000 -0.0001 -0.0003 0.0015 27 FE1 4f1+ 0.0000 -0.0001 0.0005 0.0003 -0.0026 0.0004 -0.0017 0.0002 0.0005 0.0023 28 FE1 4f2+ 0.0000 0.0001 -0.0002 -0.0003 -0.0009 -0.0002 -0.0001 -0.0001 -0.0004 -0.0007 29 FE1 4f3+ 0.0000 0.0000 0.0005 0.0003 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0004 30 FE2 1s 0.4212 -0.0386 -0.0244 0.0086 0.0011 0.0283 0.0027 0.0715 0.0014 -0.0353 31 FE2 1s 0.7495 -0.0687 -0.0487 0.0177 0.0020 0.0538 0.0047 0.1363 0.0024 -0.0725 32 FE2 1s 0.4768 -0.0462 -0.0260 0.0082 0.0020 0.0434 0.0062 0.1178 0.0036 -0.0425 33 FE2 1s 0.0328 0.0080 0.0291 -0.0214 0.0145 -0.1016 -0.0016 -0.0536 -0.0218 0.0109 34 FE2 1s 0.0144 -0.0115 0.0663 0.0369 -0.1056 0.1177 0.0077 -0.1305 0.1071 0.0929 35 FE2 1s -0.0008 0.0116 -0.0145 -0.0194 -0.0177 -0.0330 -0.0049 0.0019 0.0105 -0.0649 36 FE2 2px 0.0000 0.0000 0.0010 -0.0019 0.0235 -0.0002 -0.0811 0.0046 -0.0418 -0.0077 37 FE2 2px 0.0002 -0.0001 0.0063 -0.0122 0.1551 -0.0014 -0.5366 0.0303 -0.2777 -0.0513 38 FE2 2px 0.0000 -0.0001 0.0035 -0.0063 0.0782 -0.0005 -0.2737 0.0153 -0.1287 -0.0267 39 FE2 2px -0.0002 0.0000 -0.0027 -0.0001 0.0514 -0.0037 -0.0265 0.0046 -0.0254 0.0267 40 FE2 2px 0.0008 0.0003 0.0069 -0.0119 0.0020 0.0022 -0.1007 0.0012 -0.0502 -0.0293 41 FE2 2pz -0.0008 0.0008 0.0141 -0.0061 0.0000 -0.0397 0.0042 0.0810 0.0022 0.0144 42 FE2 2pz -0.0048 0.0050 0.0921 -0.0391 0.0001 -0.2624 0.0277 0.5365 0.0149 0.0957 43 FE2 2pz 0.0010 0.0019 0.0544 -0.0230 0.0008 -0.1347 0.0138 0.2569 0.0069 0.0627 44 FE2 2pz -0.0291 0.0192 0.0017 -0.0441 0.0055 -0.0941 0.0160 0.1466 -0.0086 -0.1336 45 FE2 2pz -0.0174 0.0078 0.0015 -0.0111 -0.0207 -0.0115 0.0047 0.0704 0.0200 -0.0594 46 FE2 3d0 0.0025 0.0006 0.0337 -0.0444 0.0041 0.0129 0.0039 -0.0104 -0.0029 0.0088 47 FE2 3d0 0.0025 0.0025 0.0149 -0.0194 0.0001 -0.0028 0.0017 -0.0100 -0.0008 -0.0070 48 FE2 3d0 -0.0215 0.0214 -0.0265 -0.0508 0.0268 -0.0673 0.0042 0.0566 -0.0357 -0.1082 49 FE2 3d1+ -0.0001 0.0001 -0.0010 0.0017 0.0037 -0.0008 0.0140 -0.0011 0.0362 0.0048 50 FE2 3d1+ 0.0002 0.0001 -0.0015 0.0017 0.0010 -0.0008 0.0245 -0.0021 0.0351 0.0058 51 FE2 3d1+ -0.0008 -0.0010 -0.0096 0.0137 0.0360 -0.0035 0.1074 0.0054 0.0164 0.0558 52 FE2 3d2+ -0.0001 0.0000 -0.0011 0.0020 -0.0009 -0.0006 0.0088 -0.0005 0.0187 0.0046 53 FE2 3d2+ -0.0002 0.0000 -0.0016 0.0024 0.0004 -0.0007 0.0176 0.0002 0.0175 0.0065 54 FE2 3d2+ 0.0025 0.0014 0.0075 -0.0099 -0.0707 0.0016 -0.0276 -0.0154 0.0637 -0.0540 55 FE2 4f0 0.0002 0.0000 0.0005 -0.0008 0.0000 0.0007 0.0004 -0.0002 0.0002 0.0000 56 FE2 4f1+ 0.0000 0.0000 0.0000 -0.0001 0.0006 0.0000 -0.0009 -0.0002 0.0000 0.0001 57 FE2 4f2+ 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0011 -0.0003 0.0002 0.0002 58 FE2 4f3+ 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0007 0.0000 0.0004 0.0000 0.0001 59 H1 1s 0.0005 0.0001 0.0127 -0.0119 0.0245 -0.0386 -0.0236 -0.0285 0.0819 0.0325 60 H1 1s 0.0009 0.0014 -0.0128 -0.0076 0.0487 -0.0087 -0.0043 -0.0180 -0.0434 0.0231 61 H23 1s 0.0006 0.0007 0.0220 -0.0200 -0.0289 -0.0758 0.0208 -0.0542 -0.0838 0.0185 62 H23 1s 0.0030 0.0026 -0.0108 -0.0249 -0.0500 -0.0136 0.0005 -0.0387 0.0385 -0.0567 63 O1 1s -0.0158 -0.0153 -0.0721 0.0036 -0.1462 0.1953 0.1217 0.0771 -0.2904 -0.1202 64 O1 1s 0.0177 0.0176 0.0682 0.0167 0.2149 -0.2388 -0.1500 -0.0847 0.3035 0.1643 65 O1 2px -0.0080 -0.0072 -0.0181 -0.0074 -0.0152 0.0076 0.0055 -0.0214 0.0353 0.0134 66 O1 2px -0.0088 -0.0072 -0.0027 -0.0179 -0.0393 0.0215 0.0146 -0.0088 0.0373 0.0001 67 O1 2px -0.0005 -0.0008 0.0289 -0.0202 -0.0632 0.0029 0.0040 0.0014 0.0822 -0.0224 68 O1 2pz -0.0081 0.0108 0.0066 0.0091 0.0218 -0.0095 0.0398 -0.0164 0.0258 -0.0054 69 O1 2pz -0.0059 0.0087 0.0026 0.0077 0.0287 -0.0110 0.0496 -0.0150 0.0163 0.0041 70 O1 2pz 0.0228 -0.0231 0.0667 0.0232 -0.0989 0.1021 -0.1003 -0.1059 0.0686 0.0680 71 O1 3d0 0.0001 0.0001 -0.0018 0.0016 -0.0005 0.0013 0.0004 0.0011 -0.0045 -0.0017 72 O1 3d1+ 0.0006 -0.0006 0.0007 -0.0009 -0.0013 0.0004 -0.0038 0.0001 0.0006 0.0014 73 O1 3d2+ 0.0006 0.0005 0.0040 -0.0018 0.0058 -0.0071 -0.0045 -0.0031 0.0111 0.0049 74 O23 1s -0.0309 -0.0309 -0.1332 -0.0111 0.1704 0.3746 -0.1073 0.1447 0.2898 -0.0930 75 O23 1s 0.0367 0.0356 0.1382 0.0419 -0.2513 -0.4521 0.1268 -0.1664 -0.2975 0.0769 76 O23 2px 0.0080 0.0072 0.0195 0.0048 0.0346 -0.0047 -0.0211 0.0218 0.0218 0.0090 77 O23 2px 0.0088 0.0067 0.0091 0.0121 0.0074 -0.0156 -0.0103 0.0077 0.0263 -0.0063 78 O23 2px 0.0035 -0.0025 0.0009 0.0050 -0.1455 0.0133 0.0020 -0.0073 0.1699 -0.0966 79 O23 2py 0.0137 0.0121 0.0291 0.0186 -0.0355 -0.0117 0.0229 0.0358 0.0291 0.0035 80 O23 2py 0.0151 0.0133 0.0073 0.0259 -0.0474 -0.0364 0.0238 0.0149 0.0242 -0.0188 81 O23 2py -0.0020 -0.0004 -0.0371 0.0271 0.0339 0.0019 0.0106 0.0091 -0.0206 0.0033 82 O23 2pz -0.0162 0.0216 0.0100 0.0247 -0.0255 -0.0192 -0.0442 -0.0231 -0.0258 -0.0171 83 O23 2pz -0.0126 0.0172 0.0124 0.0104 -0.0339 -0.0157 -0.0563 -0.0194 -0.0148 -0.0324 84 O23 2pz 0.0450 -0.0542 0.0928 0.1182 0.0303 0.2044 0.1034 -0.2000 0.0281 0.4103 85 O23 3d2- 0.0011 0.0008 0.0067 -0.0024 -0.0045 -0.0117 0.0037 -0.0052 -0.0104 0.0035 86 O23 3d1- -0.0012 0.0010 -0.0005 0.0005 -0.0017 -0.0001 -0.0044 0.0002 0.0004 -0.0051 87 O23 3d0 0.0002 0.0002 -0.0032 0.0027 0.0004 0.0029 -0.0006 0.0020 0.0048 -0.0013 88 O23 3d1+ -0.0007 0.0005 -0.0003 0.0008 0.0003 -0.0002 -0.0002 0.0002 -0.0003 -0.0017 89 O23 3d2+ -0.0006 -0.0005 -0.0038 0.0014 0.0045 0.0068 -0.0029 0.0030 0.0055 -0.0018 90 N12 1s 0.0018 0.0167 -0.0314 -0.0222 0.0405 -0.0494 0.0228 -0.0165 -0.0367 -0.0310 91 N12 2px -0.0036 -0.0362 0.0713 0.0563 -0.0983 0.1159 -0.0545 0.0376 0.0904 0.0728 92 N12 2px -0.0008 -0.0356 0.0879 0.0320 -0.1835 0.1224 -0.1037 0.0207 0.1393 0.0057 93 N12 2py -0.0063 -0.0629 0.1250 0.0962 -0.1766 0.2019 -0.0978 0.0652 0.1593 0.1225 94 N12 2py -0.0005 -0.0606 0.1284 0.0756 -0.1743 0.1987 -0.0853 0.0369 0.1649 0.1224 95 N12 2pz -0.0047 -0.0511 0.1098 0.0614 -0.1432 0.1682 -0.0783 0.0513 0.1292 0.0983 96 N12 2pz -0.0083 -0.0641 0.1232 0.1084 -0.1525 0.1976 -0.0925 0.0746 0.1388 0.1406 97 N3 1s 0.0010 0.0079 -0.0052 -0.0192 -0.0477 -0.0196 -0.0250 -0.0085 0.0330 -0.0679 98 N3 2px 0.0026 0.0197 -0.0099 -0.0600 -0.1263 -0.0509 -0.0653 -0.0230 0.0878 -0.1844 99 N3 2px -0.0009 0.0123 -0.0035 -0.0396 -0.1456 -0.0364 -0.0758 -0.0018 0.1050 -0.1831 100 N3 2pz -0.0046 -0.0371 0.0244 0.0999 0.2553 0.0994 0.1325 0.0420 -0.1786 0.3628 101 N3 2pz -0.0070 -0.0478 0.0275 0.1357 0.3139 0.1206 0.1687 0.0586 -0.2153 0.4487 102 N45 1s 0.0132 -0.0009 -0.0009 0.0023 0.0072 0.0042 -0.0299 -0.0566 -0.0217 0.0197 103 N45 2px -0.0284 0.0025 0.0022 -0.0070 -0.0180 -0.0116 0.0714 0.1359 0.0521 -0.0513 104 N45 2px -0.0280 0.0041 -0.0048 -0.0050 -0.0117 -0.0180 0.1375 0.1206 0.0660 -0.0313 105 N45 2py -0.0492 0.0043 0.0037 -0.0118 -0.0328 -0.0201 0.1302 0.2345 0.0945 -0.0887 106 N45 2py -0.0431 0.0082 0.0005 -0.0227 -0.0392 -0.0284 0.1013 0.1878 0.0875 -0.1007 107 N45 2pz 0.0398 -0.0036 -0.0035 0.0102 0.0272 0.0153 -0.1071 -0.1877 -0.0776 0.0711 108 N45 2pz 0.0444 -0.0020 -0.0027 0.0028 0.0236 0.0273 -0.1239 -0.2321 -0.0851 0.0739 109 N6 1s 0.0064 -0.0005 -0.0021 0.0042 -0.0080 0.0016 0.0264 -0.0301 0.0206 0.0140 110 N6 2px 0.0277 -0.0023 -0.0100 0.0212 -0.0418 0.0094 0.1295 -0.1442 0.1029 0.0687 111 N6 2px 0.0253 -0.0044 -0.0069 0.0270 -0.0555 0.0154 0.1482 -0.1258 0.1232 0.0685 112 N6 2pz 0.0192 -0.0016 -0.0074 0.0153 -0.0304 0.0059 0.0931 -0.0995 0.0739 0.0474 113 N6 2pz 0.0212 -0.0013 -0.0095 0.0158 -0.0202 0.0099 0.1109 -0.1167 0.0713 0.0642 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.9872 1.9850 1.9849 1.9732 1.9726 1.9705 1.9689 1.9665 1.0027 1.0027 1 FE1 1s -0.0472 -0.0073 -0.0004 0.0058 -0.0502 -0.0011 -0.0260 -0.0021 -0.0019 -0.0027 2 FE1 1s -0.0881 -0.0077 -0.0002 0.0115 -0.1026 -0.0024 -0.0503 -0.0042 -0.0042 -0.0051 3 FE1 1s -0.0816 -0.0354 -0.0027 0.0103 -0.0746 -0.0014 -0.0578 -0.0040 -0.0052 -0.0107 4 FE1 1s -0.0834 0.0306 0.0192 -0.0320 0.0919 0.0047 0.1685 0.0112 0.0181 0.0400 5 FE1 1s 0.2406 -0.0779 -0.1406 0.0556 -0.1731 0.0069 -0.3815 -0.0052 0.0230 0.0072 6 FE1 1s -0.0236 0.0427 -0.0060 0.0058 0.0002 0.0005 0.0163 0.0057 0.0049 0.0046 7 FE1 2px -0.0624 0.0000 -0.0002 0.0073 0.0001 0.0134 -0.0002 0.0064 0.0010 -0.0004 8 FE1 2px -0.4149 -0.0001 -0.0015 0.0499 0.0009 0.0926 -0.0013 0.0445 0.0072 -0.0029 9 FE1 2px -0.2329 -0.0005 0.0023 0.0174 -0.0004 0.0444 -0.0014 0.0172 0.0009 -0.0001 10 FE1 2px 0.0066 0.0007 -0.0289 0.0011 0.0052 -0.0583 0.0117 -0.0725 -0.0129 0.0028 11 FE1 2px 0.1176 0.0023 0.0567 0.0213 0.0008 -0.0050 0.0034 0.0108 0.0034 -0.0054 12 FE1 2pz -0.0339 -0.0133 -0.0004 -0.0015 0.0161 0.0004 0.0035 0.0003 -0.0002 -0.0003 13 FE1 2pz -0.2269 -0.0900 -0.0025 -0.0102 0.1108 0.0027 0.0246 0.0021 -0.0016 -0.0017 14 FE1 2pz -0.1488 -0.0531 -0.0021 -0.0058 0.0590 0.0010 0.0232 0.0020 0.0006 0.0014 15 FE1 2pz 0.1989 -0.0414 -0.0014 0.0205 -0.0422 -0.0013 -0.1541 -0.0123 -0.0169 -0.0451 16 FE1 2pz 0.0708 0.0097 0.0309 -0.0126 0.0223 -0.0032 0.0277 -0.0077 -0.0122 -0.0140 17 FE1 3d0 0.0179 -0.0121 0.0169 0.0101 -0.0255 0.0111 0.0625 0.0156 0.0262 0.0920 18 FE1 3d0 0.0025 0.0048 0.0057 0.0037 -0.0095 0.0052 0.0317 0.0074 0.0133 0.0394 19 FE1 3d0 -0.1446 0.1245 0.0276 -0.0198 0.0135 -0.0038 0.1397 0.0024 -0.0004 0.0194 20 FE1 3d1+ 0.0159 0.0009 0.0014 0.0312 0.0037 0.0484 -0.0049 0.0145 -0.2649 0.1281 21 FE1 3d1+ 0.0259 0.0011 0.0027 0.0225 0.0020 0.0245 -0.0023 0.0179 -0.0832 0.0401 22 FE1 3d1+ 0.1153 -0.0120 0.0786 0.0029 -0.0024 0.0345 -0.0155 0.0519 0.0141 -0.0043 23 FE1 3d2+ -0.0124 0.0004 -0.0008 0.0183 0.0019 -0.0467 0.0021 -0.0232 -0.2265 0.1194 24 FE1 3d2+ -0.0188 0.0005 -0.0052 0.0168 0.0013 -0.0281 0.0023 -0.0172 -0.0694 0.0363 25 FE1 3d2+ -0.0238 -0.0088 0.0910 -0.0334 -0.0014 -0.0131 -0.0109 -0.0044 -0.0092 0.0049 26 FE1 4f0 -0.0003 -0.0006 0.0000 0.0000 0.0005 0.0000 0.0014 0.0002 0.0003 0.0006 27 FE1 4f1+ 0.0024 0.0000 0.0000 -0.0010 -0.0001 -0.0013 -0.0001 0.0007 0.0002 -0.0001 28 FE1 4f2+ -0.0001 0.0001 0.0000 -0.0011 -0.0002 0.0020 -0.0001 0.0003 -0.0001 0.0000 29 FE1 4f3+ -0.0003 -0.0004 0.0000 -0.0001 0.0008 0.0000 0.0014 0.0001 0.0001 0.0003 30 FE2 1s 0.0280 -0.0677 -0.0010 0.0014 -0.0343 -0.0026 0.0594 0.0054 0.0010 0.0019 31 FE2 1s 0.0577 -0.1302 -0.0029 0.0030 -0.0731 -0.0055 0.1257 0.0113 0.0020 0.0035 32 FE2 1s 0.0330 -0.1260 0.0020 0.0018 -0.0468 -0.0043 0.0977 0.0092 0.0034 0.0077 33 FE2 1s 0.0186 0.0271 -0.0209 0.0080 0.0765 0.0135 -0.3567 -0.0320 -0.0222 -0.0547 34 FE2 1s -0.2138 0.0795 0.1428 -0.0487 0.1260 -0.0138 0.4422 0.0092 -0.0249 -0.0051 35 FE2 1s 0.0362 -0.0075 0.0072 -0.0075 0.0024 0.0008 -0.0211 -0.0055 -0.0035 -0.0034 36 FE2 2px -0.0105 -0.0005 0.0594 0.0082 0.0007 0.0010 0.0019 -0.0168 0.0005 -0.0003 37 FE2 2px -0.0701 -0.0034 0.4002 0.0568 0.0050 0.0067 0.0131 -0.1173 0.0035 -0.0023 38 FE2 2px -0.0357 -0.0019 0.2150 0.0179 0.0016 0.0048 0.0055 -0.0402 -0.0003 0.0000 39 FE2 2px 0.0298 -0.0026 -0.0717 -0.0420 -0.0066 0.0292 -0.0216 0.1309 0.0000 0.0053 40 FE2 2px -0.0303 0.0068 -0.2341 0.0254 0.0031 -0.0229 0.0030 -0.0130 -0.0034 -0.0014 41 FE2 2pz -0.0140 0.0611 0.0003 0.0005 -0.0135 -0.0008 0.0140 0.0011 -0.0002 -0.0004 42 FE2 2pz -0.0936 0.4110 0.0022 0.0034 -0.0934 -0.0055 0.0972 0.0075 -0.0011 -0.0031 43 FE2 2pz -0.0585 0.2310 0.0012 0.0006 -0.0364 -0.0021 0.0498 0.0040 0.0026 0.0056 44 FE2 2pz 0.1326 -0.2618 0.0046 0.0172 0.0385 0.0031 -0.1974 -0.0161 -0.0217 -0.0512 45 FE2 2pz 0.0253 -0.1305 0.0251 -0.0175 0.0190 0.0014 0.0280 -0.0053 -0.0070 -0.0045 46 FE2 3d0 -0.0039 0.0017 0.0008 -0.0029 0.0403 0.0015 0.0599 0.0071 -0.3766 -0.8199 47 FE2 3d0 0.0069 0.0045 0.0029 -0.0033 0.0245 0.0016 0.0214 0.0023 -0.0912 -0.1975 48 FE2 3d0 0.1350 -0.0854 -0.0437 0.0450 -0.0071 -0.0086 -0.0404 0.0051 0.0061 -0.0088 49 FE2 3d1+ 0.0077 -0.0006 0.0672 -0.0602 -0.0051 -0.0172 -0.0106 0.0956 0.3714 -0.1764 50 FE2 3d1+ 0.0090 -0.0002 0.0807 -0.0418 -0.0037 -0.0035 -0.0060 0.0561 0.0859 -0.0408 51 FE2 3d1+ 0.0576 -0.0163 0.2038 -0.0464 -0.0068 0.0284 -0.0229 0.0544 -0.0059 0.0028 52 FE2 3d2+ 0.0057 -0.0003 0.0418 0.0407 0.0040 -0.0084 -0.0056 0.0983 -0.6403 0.2804 53 FE2 3d2+ 0.0085 -0.0022 0.0523 0.0286 0.0025 -0.0032 -0.0042 0.0595 -0.1434 0.0623 54 FE2 3d2+ -0.0528 0.0215 0.0288 -0.0082 0.0010 -0.0016 0.0092 0.0505 0.0112 -0.0001 55 FE2 4f0 0.0001 0.0007 0.0008 -0.0002 0.0002 0.0000 0.0022 0.0004 0.0004 0.0009 56 FE2 4f1+ -0.0001 0.0003 -0.0008 -0.0007 0.0000 -0.0017 0.0000 0.0001 -0.0002 0.0001 57 FE2 4f2+ 0.0000 0.0005 -0.0010 0.0014 0.0002 -0.0012 -0.0001 0.0022 0.0008 -0.0003 58 FE2 4f3+ -0.0001 -0.0006 0.0001 0.0001 0.0000 0.0000 -0.0021 -0.0002 -0.0001 -0.0002 59 H1 1s 0.0090 -0.0204 0.0031 0.0616 -0.1254 0.1585 0.0451 -0.0788 0.0037 -0.0113 60 H1 1s 0.0460 0.0261 -0.0648 0.0335 -0.0522 0.0603 0.0291 -0.0354 0.0046 -0.0056 61 H23 1s -0.0481 -0.0429 -0.0023 -0.0324 -0.2497 -0.1700 0.0545 0.0879 -0.0150 -0.0124 62 H23 1s -0.0137 0.0485 0.0617 -0.0204 -0.1070 -0.0667 0.0262 0.0407 -0.0057 0.0020 63 O1 1s -0.0174 0.0889 0.0165 -0.0117 -0.0012 0.0502 0.0081 -0.0299 0.0021 -0.0058 64 O1 1s 0.0476 -0.1031 -0.0709 0.0477 0.0142 -0.1074 -0.0109 0.0452 0.0035 0.0082 65 O1 2px 0.0126 -0.0030 0.0091 0.1288 -0.2628 0.3371 0.0978 -0.1728 0.0045 -0.0214 66 O1 2px -0.0110 -0.0159 0.0403 0.1026 -0.2089 0.2852 0.0817 -0.1444 0.0047 -0.0237 67 O1 2px -0.0511 -0.0273 0.0888 0.0092 -0.0155 0.0583 -0.0003 -0.0256 0.0031 -0.0024 68 O1 2pz 0.0086 -0.0157 0.0172 -0.0263 0.0937 -0.2271 0.3367 -0.3740 -0.0081 0.0498 69 O1 2pz 0.0216 -0.0120 0.0365 -0.0290 0.0777 -0.1837 0.2664 -0.3026 -0.0090 0.0420 70 O1 2pz -0.2490 0.1355 -0.1076 -0.0172 0.0588 -0.0542 0.2054 -0.0499 -0.0041 0.0190 71 O1 3d0 -0.0003 0.0012 -0.0010 -0.0019 0.0052 -0.0071 -0.0046 0.0066 -0.0009 0.0008 72 O1 3d1+ -0.0029 0.0012 -0.0031 -0.0004 0.0013 -0.0024 -0.0016 0.0009 -0.0003 0.0006 73 O1 3d2+ 0.0011 -0.0034 -0.0010 0.0051 -0.0073 0.0097 0.0025 -0.0045 0.0004 -0.0010 74 O23 1s 0.1867 0.1850 -0.0144 0.0087 0.0042 -0.0504 0.0033 0.0299 -0.0078 -0.0050 75 O23 1s -0.2461 -0.2100 0.0656 -0.0429 0.0099 0.1049 -0.0088 -0.0459 0.0082 0.0151 76 O23 2px 0.0149 0.0021 -0.0138 -0.6313 0.1982 0.3826 -0.0659 -0.1955 -0.1001 0.0629 77 O23 2px 0.0029 0.0140 0.0209 -0.5246 0.1551 0.3260 -0.0521 -0.1646 -0.0865 0.0595 78 O23 2px -0.0905 0.0227 0.2048 -0.1463 -0.0019 0.0797 -0.0190 -0.0169 -0.0088 0.0169 79 O23 2py 0.0130 0.0068 0.0186 0.4440 0.4901 0.1989 -0.0957 -0.1075 0.0884 -0.0071 80 O23 2py 0.0155 0.0246 0.0361 0.3636 0.3886 0.1662 -0.0871 -0.0883 0.0842 -0.0019 81 O23 2py 0.0526 0.0259 -0.0135 0.0799 0.0295 0.0250 -0.0006 -0.0191 0.0148 -0.0006 82 O23 2pz 0.0093 -0.0281 -0.0199 -0.0269 0.1696 0.2159 0.5838 0.4539 0.0638 0.0718 83 O23 2pz -0.0023 -0.0219 -0.0403 -0.0205 0.1439 0.1773 0.4670 0.3656 0.0535 0.0574 84 O23 2pz -0.2723 0.2346 0.2348 -0.0478 0.1140 0.0463 0.3764 0.0763 0.0009 0.0260 85 O23 3d2- -0.0064 -0.0062 0.0008 -0.0015 -0.0123 -0.0103 0.0024 0.0052 0.0000 -0.0013 86 O23 3d1- 0.0025 -0.0016 -0.0032 -0.0025 -0.0026 -0.0018 0.0026 0.0006 -0.0011 -0.0005 87 O23 3d0 0.0025 0.0025 0.0009 0.0012 0.0100 0.0073 -0.0069 -0.0079 0.0014 0.0000 88 O23 3d1+ 0.0019 -0.0015 -0.0008 0.0038 -0.0007 -0.0024 0.0021 0.0018 0.0001 -0.0006 89 O23 3d2+ 0.0035 0.0036 -0.0008 0.0022 0.0078 0.0027 -0.0016 -0.0014 0.0025 -0.0003 90 N12 1s 0.0944 0.0253 0.0040 0.0065 -0.0066 0.0029 -0.0115 0.0034 0.0009 -0.0035 91 N12 2px -0.2302 -0.0584 -0.0074 -0.0146 0.0177 -0.0101 0.0291 -0.0116 -0.0065 0.0101 92 N12 2px -0.2990 -0.0360 -0.0316 -0.0169 0.0217 0.0006 0.0479 -0.0116 -0.0070 0.0101 93 N12 2py -0.4038 -0.1013 -0.0133 -0.0281 0.0302 -0.0103 0.0501 -0.0122 -0.0024 0.0131 94 N12 2py -0.3946 -0.0679 0.0171 -0.0339 0.0356 -0.0172 0.0684 -0.0148 -0.0128 0.0183 95 N12 2pz -0.3270 -0.0816 -0.0101 -0.0191 0.0213 -0.0093 0.0391 -0.0098 -0.0044 0.0135 96 N12 2pz -0.3880 -0.1154 -0.0287 -0.0244 0.0442 -0.0128 0.0606 -0.0181 -0.0050 0.0171 97 N3 1s -0.0086 0.0134 -0.0029 -0.0064 -0.0039 -0.0030 -0.0061 -0.0059 -0.0031 -0.0003 98 N3 2px -0.0214 0.0354 -0.0062 -0.0173 -0.0117 -0.0075 -0.0160 -0.0153 -0.0056 -0.0010 99 N3 2px -0.0570 0.0084 -0.0079 -0.0180 -0.0139 -0.0073 -0.0295 -0.0175 -0.0115 0.0024 100 N3 2pz 0.0540 -0.0671 0.0128 0.0331 0.0216 0.0154 0.0336 0.0303 0.0168 0.0012 101 N3 2pz 0.0656 -0.0925 0.0298 0.0418 0.0336 0.0215 0.0416 0.0467 0.0235 -0.0001 102 N45 1s -0.0221 0.0830 -0.0676 0.0074 0.0037 -0.0027 0.0164 -0.0072 0.0021 0.0029 103 N45 2px 0.0562 -0.2059 0.1671 -0.0147 -0.0070 0.0085 -0.0427 0.0229 -0.0070 -0.0046 104 N45 2px 0.0844 -0.1853 0.2949 -0.0280 -0.0083 0.0116 -0.0475 0.0040 -0.0009 -0.0075 105 N45 2py 0.0974 -0.3559 0.3032 -0.0315 -0.0126 0.0102 -0.0731 0.0256 -0.0039 -0.0117 106 N45 2py 0.0890 -0.2807 0.2505 -0.0137 -0.0082 0.0105 -0.0660 0.0437 -0.0032 -0.0104 107 N45 2pz -0.0786 0.2856 -0.2496 0.0214 0.0090 -0.0075 0.0517 -0.0236 0.0088 0.0138 108 N45 2pz -0.0930 0.3498 -0.2884 0.0586 0.0183 -0.0270 0.1451 -0.0207 0.0068 0.0072 109 N6 1s -0.0052 0.0400 0.0702 -0.0084 0.0006 0.0024 0.0067 0.0094 0.0003 0.0022 110 N6 2px -0.0293 0.1976 0.3548 -0.0404 0.0016 0.0111 0.0355 0.0440 0.0027 0.0085 111 N6 2px -0.0368 0.1665 0.4083 -0.0461 0.0003 0.0157 0.0388 0.0480 0.0035 0.0110 112 N6 2pz -0.0200 0.1363 0.2541 -0.0249 0.0010 0.0062 0.0207 0.0295 0.0018 0.0093 113 N6 2pz -0.0107 0.1590 0.2824 -0.0325 0.0014 0.0134 0.0531 0.0414 0.0035 0.0060 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 1.0027 1.0027 1.0026 0.0252 0.0218 0.0212 0.0191 0.0181 0.0175 0.0130 1 FE1 1s -0.0005 0.0016 -0.0003 -0.0173 0.1138 -0.0139 0.0020 0.0030 -0.0334 0.0587 2 FE1 1s -0.0009 0.0042 -0.0008 -0.0453 0.3017 -0.0375 0.0044 0.0064 -0.0770 0.1818 3 FE1 1s -0.0017 0.0009 0.0006 -0.0226 0.0972 -0.0101 0.0056 0.0081 -0.0734 -0.0324 4 FE1 1s 0.0066 0.0005 -0.0133 0.1519 -0.6813 0.1177 -0.0277 -0.0287 0.3507 -0.2729 5 FE1 1s -0.0099 -0.0111 0.0617 -1.0135 0.9750 -0.1891 0.0124 -0.0506 -0.4036 -0.1987 6 FE1 1s -0.0032 -0.0064 0.0047 -0.0114 0.0315 -0.0108 -0.0016 -0.0091 -0.0042 -0.0074 7 FE1 2px -0.0004 -0.0012 0.0003 0.0004 -0.0007 -0.0083 -0.0069 -0.0174 -0.0028 -0.0011 8 FE1 2px -0.0030 -0.0090 0.0024 0.0030 -0.0056 -0.0665 -0.0567 -0.1432 -0.0232 -0.0094 9 FE1 2px 0.0014 0.0049 -0.0027 -0.0022 0.0010 0.0223 0.0028 0.0322 0.0082 0.0051 10 FE1 2px 0.0152 0.0308 0.0279 0.0089 -0.0040 0.0143 0.1669 0.3852 0.0556 0.0204 11 FE1 2px -0.0181 -0.0380 0.0025 0.0123 -0.0063 -0.0569 -0.0099 -0.0060 -0.0069 -0.0043 12 FE1 2pz 0.0000 0.0005 -0.0001 -0.0049 -0.0135 0.0011 0.0000 -0.0005 0.0049 -0.0073 13 FE1 2pz 0.0001 0.0035 -0.0007 -0.0392 -0.1110 0.0089 0.0003 -0.0043 0.0407 -0.0627 14 FE1 2pz 0.0002 0.0007 0.0002 0.0171 -0.0018 0.0013 -0.0010 0.0002 -0.0013 0.0301 15 FE1 2pz -0.0022 -0.0118 0.0058 -0.0855 0.2173 -0.0545 0.0148 0.0191 -0.1691 0.0216 16 FE1 2pz 0.0074 0.0098 -0.0158 0.1802 -0.1723 0.0319 0.0009 0.0163 0.0824 0.0825 17 FE1 3d0 0.0040 0.0545 -0.0114 0.1607 0.0634 0.0206 0.0320 0.0549 -0.4301 -0.3854 18 FE1 3d0 0.0003 0.0156 -0.0027 -0.1267 -0.0659 -0.0188 -0.0435 -0.0716 0.5790 0.6114 19 FE1 3d0 0.0083 0.0217 -0.0174 0.1806 -0.1316 0.0417 -0.0089 0.0058 0.2198 0.1505 20 FE1 3d1+ -0.1625 0.8035 -0.1367 -0.0065 -0.0010 0.0668 -0.0423 0.0235 0.0262 0.0255 21 FE1 3d1+ -0.0575 0.2510 -0.0431 0.0090 0.0026 -0.0320 0.0616 -0.0107 -0.0330 -0.0423 22 FE1 3d1+ -0.0471 -0.1021 -0.0137 -0.0256 0.0064 0.0112 -0.0953 -0.1917 -0.0273 -0.0103 23 FE1 3d2+ -0.7816 -0.2328 0.2267 -0.0022 0.0069 0.0820 -0.0197 -0.0335 -0.0090 -0.0078 24 FE1 3d2+ -0.2332 -0.0624 0.0708 0.0023 -0.0058 -0.0626 -0.0027 0.0114 0.0104 0.0153 25 FE1 3d2+ 0.0025 0.0254 -0.0483 -0.0189 0.0025 0.0296 0.0320 0.0525 -0.0059 -0.0284 26 FE1 4f0 0.0000 -0.0002 0.0000 0.0075 0.0073 -0.0002 -0.0003 0.0000 -0.0026 0.0045 27 FE1 4f1+ 0.0001 0.0000 -0.0003 -0.0005 0.0002 0.0026 -0.0018 -0.0058 -0.0007 -0.0001 28 FE1 4f2+ -0.0003 -0.0004 0.0002 -0.0001 0.0004 0.0049 -0.0006 0.0009 0.0002 -0.0001 29 FE1 4f3+ -0.0001 0.0000 0.0000 0.0020 -0.0004 0.0002 -0.0001 -0.0001 0.0007 -0.0020 30 FE2 1s -0.0001 -0.0001 -0.0003 0.1400 0.0161 0.0073 -0.0020 -0.0001 -0.0015 0.0717 31 FE2 1s -0.0002 -0.0001 -0.0005 0.3765 0.0418 0.0209 -0.0051 0.0005 -0.0088 0.2008 32 FE2 1s -0.0002 -0.0003 -0.0019 0.1255 0.0146 0.0031 -0.0031 -0.0044 0.0240 0.0594 33 FE2 1s -0.0022 -0.0048 0.0138 -1.3168 -0.0381 -0.0836 0.0261 0.0209 -0.1627 -0.8231 34 FE2 1s 0.0115 0.0175 -0.0614 1.3197 -0.8930 0.1818 -0.0113 0.0505 0.4008 0.4804 35 FE2 1s 0.0019 0.0029 -0.0048 0.0000 -0.0221 0.0149 0.0006 0.0094 -0.0072 -0.0102 36 FE2 2px 0.0010 0.0004 0.0020 0.0008 -0.0018 -0.0170 0.0045 0.0208 0.0023 -0.0004 37 FE2 2px 0.0074 0.0026 0.0145 0.0063 -0.0144 -0.1366 0.0357 0.1704 0.0185 -0.0035 38 FE2 2px -0.0006 -0.0014 -0.0090 -0.0002 0.0034 0.0376 -0.0155 -0.0441 -0.0047 0.0022 39 FE2 2px -0.0295 -0.0363 -0.0190 -0.0294 0.0436 0.3370 -0.0816 -0.5250 -0.0590 0.0074 40 FE2 2px 0.0200 0.0180 0.0594 0.0043 -0.0048 -0.0428 0.0195 0.0087 0.0059 0.0055 41 FE2 2pz 0.0000 -0.0001 0.0000 0.0095 0.0121 -0.0002 0.0007 0.0017 -0.0139 -0.0109 42 FE2 2pz -0.0001 -0.0005 0.0002 0.0773 0.0972 -0.0013 0.0054 0.0137 -0.1118 -0.0894 43 FE2 2pz -0.0001 -0.0001 0.0001 0.0157 -0.0252 0.0024 -0.0040 -0.0072 0.0585 0.0718 44 FE2 2pz -0.0012 -0.0067 0.0015 -0.3759 -0.1729 -0.0412 0.0082 -0.0094 0.0663 -0.0544 45 FE2 2pz 0.0017 0.0014 -0.0120 0.1751 -0.1704 0.0549 -0.0030 0.0223 0.0361 0.0276 46 FE2 3d0 -0.0194 0.0057 -0.0088 -0.0265 0.1073 -0.0056 0.0090 0.0155 -0.1384 -0.0533 47 FE2 3d0 -0.0051 0.0016 -0.0035 0.0085 -0.0774 0.0070 -0.0066 -0.0112 0.1053 0.0175 48 FE2 3d0 0.0045 -0.0069 0.0302 -0.0943 -0.0534 -0.0964 0.0040 -0.0298 0.0844 0.0166 49 FE2 3d1+ -0.0025 0.2841 0.7629 0.0054 -0.0077 -0.0742 0.0186 -0.0098 -0.0024 -0.0020 50 FE2 3d1+ -0.0069 0.0605 0.1569 -0.0039 0.0065 0.0622 -0.0251 0.0128 0.0025 0.0028 51 FE2 3d1+ -0.0384 -0.0598 -0.0909 -0.0392 0.0306 0.1829 -0.0411 -0.1665 -0.0253 -0.0102 52 FE2 3d2+ 0.3842 -0.1101 0.4242 -0.0065 0.0092 0.0763 0.0093 0.1019 0.0135 0.0013 53 FE2 3d2+ 0.0818 -0.0313 0.0830 0.0048 -0.0082 -0.0774 -0.0073 -0.0933 -0.0130 -0.0023 54 FE2 3d2+ -0.0067 0.0276 -0.0513 0.0242 -0.0103 -0.0005 -0.0094 -0.1777 -0.0125 0.0099 55 FE2 4f0 0.0000 0.0000 -0.0002 0.0002 -0.0050 0.0005 -0.0005 -0.0008 0.0066 0.0063 56 FE2 4f1+ 0.0003 -0.0002 -0.0006 0.0002 0.0001 0.0010 0.0012 0.0047 0.0008 0.0006 57 FE2 4f2+ -0.0005 0.0002 -0.0009 0.0004 -0.0005 -0.0049 0.0003 -0.0022 -0.0004 -0.0001 58 FE2 4f3+ 0.0000 0.0000 0.0000 -0.0012 0.0026 -0.0003 0.0001 0.0001 -0.0008 -0.0020 59 H1 1s 0.0017 -0.0141 0.0279 0.0063 0.0563 -0.0339 -0.3325 0.0766 0.2029 -0.1341 60 H1 1s -0.0002 -0.0267 0.0480 0.1017 0.1336 -0.0847 -0.4000 0.1028 0.1493 -0.0759 61 H23 1s -0.0025 0.0160 -0.0293 0.0207 0.1246 0.0063 0.2891 -0.1437 0.4438 -0.2699 62 H23 1s 0.0003 0.0277 -0.0471 0.1799 0.3115 0.0470 0.3618 -0.1542 0.3352 -0.1522 63 O1 1s -0.0036 -0.0298 0.0549 -0.1290 -0.1173 0.1130 -0.2171 0.0364 0.1883 -0.3331 64 O1 1s 0.0110 0.0526 -0.0733 0.0591 0.0007 -0.0725 0.1602 0.0108 -0.0963 -0.0671 65 O1 2px 0.0017 -0.0301 0.0737 -0.2292 -0.3618 0.2428 0.6351 -0.1641 -0.1778 0.1701 66 O1 2px -0.0005 -0.0383 0.0739 -0.0230 0.0223 -0.0530 -0.1275 0.0185 0.0728 -0.0590 67 O1 2px 0.0004 -0.0051 -0.0047 -0.0775 -0.0337 -0.0177 -0.0159 0.0081 0.0609 -0.0217 68 O1 2pz 0.0689 0.0609 0.0621 -0.3646 0.2725 0.0553 -0.2073 -0.6395 -0.1286 0.0462 69 O1 2pz 0.0625 0.0593 0.0484 0.0946 -0.1198 -0.0043 0.1223 0.3499 0.0707 -0.0446 70 O1 2pz 0.0345 0.0683 0.0180 0.3778 -0.2775 0.0456 0.0861 0.1453 0.1530 0.0863 71 O1 3d0 -0.0012 0.0006 -0.0016 0.0055 0.0125 -0.0041 0.0259 -0.0160 -0.0441 -0.0226 72 O1 3d1+ 0.0017 0.0035 0.0017 -0.0094 0.0003 0.0010 0.0047 0.0064 0.0063 0.0054 73 O1 3d2+ 0.0002 -0.0014 0.0029 -0.0150 -0.0161 -0.0029 -0.0447 0.0052 0.0553 -0.0158 74 O23 1s 0.0043 0.0312 -0.0550 -0.2391 -0.2632 -0.0918 0.1921 -0.0897 0.3952 -0.7038 75 O23 1s -0.0127 -0.0557 0.0753 0.0927 0.0191 0.0778 -0.1340 0.0242 -0.2066 -0.1238 76 O23 2px -0.0256 -0.0198 0.0380 0.2839 0.3003 -0.8902 0.4498 -0.3535 0.1862 -0.1571 77 O23 2px -0.0304 -0.0211 0.0328 -0.0040 0.0250 0.5542 -0.1816 0.1869 -0.0537 0.0590 78 O23 2px -0.0090 0.0330 -0.0829 0.0199 0.0803 0.3028 -0.0787 0.0562 -0.0597 0.0131 79 O23 2py 0.0172 -0.0272 0.0651 0.3539 0.7479 0.6880 0.4083 -0.0536 0.4146 -0.2591 80 O23 2py 0.0141 -0.0397 0.0664 0.0452 -0.0772 -0.3560 -0.0257 -0.0649 -0.1558 0.1053 81 O23 2py -0.0018 -0.0356 0.0402 0.1194 0.0526 -0.1576 0.0308 -0.0081 -0.1027 0.0513 82 O23 2pz -0.0694 -0.0559 -0.0623 -0.7171 0.5158 -0.2041 0.2251 0.6413 -0.0062 0.1174 83 O23 2pz -0.0646 -0.0532 -0.0498 0.1932 -0.2396 0.0792 -0.1325 -0.3480 0.0132 -0.0842 84 O23 2pz -0.0305 -0.0452 -0.0765 0.7061 -0.5538 0.1455 -0.1037 -0.1065 0.2237 0.1120 85 O23 3d2- 0.0005 0.0010 -0.0028 -0.0263 -0.0264 0.0107 0.0369 -0.0228 0.1005 -0.0290 86 O23 3d1- 0.0002 0.0033 0.0016 0.0158 0.0024 0.0127 0.0016 0.0001 -0.0099 -0.0114 87 O23 3d0 0.0013 -0.0009 0.0018 0.0088 0.0263 0.0031 -0.0178 0.0306 -0.0846 -0.0437 88 O23 3d1+ 0.0027 0.0009 0.0006 0.0119 -0.0020 -0.0119 0.0082 0.0153 -0.0036 -0.0050 89 O23 3d2+ 0.0015 -0.0014 0.0010 0.0138 0.0163 0.0198 -0.0070 0.0078 -0.0562 0.0208 90 N12 1s -0.0040 -0.0094 0.0018 -0.0128 0.0329 -0.0146 -0.0004 -0.0124 -0.0141 0.0259 91 N12 2px 0.0059 0.0328 -0.0059 0.0302 -0.0762 0.0265 0.0123 0.0427 0.0250 -0.0649 92 N12 2px 0.0376 0.0748 -0.0093 0.0523 -0.0743 0.0198 0.0033 0.0190 0.0462 0.0067 93 N12 2py 0.0266 0.0476 -0.0137 0.0517 -0.1314 0.0570 0.0042 0.0433 0.0418 -0.1101 94 N12 2py 0.0269 0.0781 -0.0343 0.0670 -0.1184 0.0427 0.0361 0.0498 0.0723 -0.0027 95 N12 2pz 0.0147 0.0421 -0.0103 0.0288 -0.1021 0.0335 0.0023 0.0285 0.0797 -0.0376 96 N12 2pz 0.0309 0.0733 -0.0120 0.0606 -0.1314 0.0446 0.0358 0.0652 0.0135 -0.0684 97 N3 1s 0.0049 0.0104 -0.0025 -0.0072 0.0180 0.0091 0.0018 0.0151 -0.0015 0.0190 98 N3 2px 0.0155 0.0235 -0.0067 -0.0192 0.0410 0.0217 0.0020 0.0342 0.0147 0.0613 99 N3 2px 0.0269 0.0610 -0.0173 -0.0382 0.0517 0.0099 0.0272 0.0376 -0.0241 -0.0066 100 N3 2pz -0.0319 -0.0680 0.0184 0.0321 -0.0893 -0.0399 -0.0166 -0.0757 0.0159 -0.0795 101 N3 2pz -0.0563 -0.1193 0.0263 0.0388 -0.0902 -0.0378 -0.0489 -0.0949 -0.0180 -0.0476 102 N45 1s 0.0044 0.0037 0.0150 0.0521 -0.0153 -0.0137 0.0046 0.0123 0.0188 0.0588 103 N45 2px -0.0116 -0.0127 -0.0442 -0.1168 0.0268 0.0264 -0.0133 -0.0537 -0.0382 -0.1175 104 N45 2px -0.0269 -0.0320 -0.0789 -0.1049 0.0255 0.0337 0.0004 0.0387 -0.0079 -0.0410 105 N45 2py -0.0221 -0.0161 -0.0758 -0.2032 0.0472 0.0507 -0.0124 -0.0379 -0.0594 -0.2043 106 N45 2py -0.0222 -0.0120 -0.0832 -0.1482 0.0245 0.0002 -0.0075 -0.1059 -0.0259 -0.0619 107 N45 2pz 0.0165 0.0148 0.0631 0.1502 -0.0296 -0.0296 0.0099 0.0399 0.0396 0.1625 108 N45 2pz 0.0311 0.0262 0.0998 0.2808 -0.1187 -0.1200 0.0164 0.0436 0.1115 0.1329 109 N6 1s -0.0046 -0.0038 -0.0156 0.0243 -0.0045 0.0199 -0.0074 -0.0167 0.0065 0.0296 110 N6 2px -0.0251 -0.0200 -0.0889 0.1093 -0.0145 0.0855 -0.0288 -0.0735 0.0231 0.1178 111 N6 2px -0.0358 -0.0262 -0.1308 0.0953 -0.0127 0.0672 -0.0124 -0.0695 0.0045 0.0407 112 N6 2pz -0.0162 -0.0146 -0.0635 0.0699 -0.0072 0.0475 -0.0165 -0.0483 0.0111 0.0818 113 N6 2pz -0.0260 -0.0271 -0.0874 0.1107 -0.0349 0.0756 -0.0182 -0.0683 0.0383 0.0594 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0092 0.0091 0.0083 0.0069 0.0064 0.0058 0.0056 0.0054 0.0047 0.0040 1 FE1 1s -0.0481 0.0502 0.0976 0.0013 0.0031 0.0021 -0.1399 0.0117 0.0006 0.0816 2 FE1 1s -0.1523 0.1583 0.3057 0.0033 0.0121 0.0073 -0.4778 0.0411 -0.0004 0.3192 3 FE1 1s 0.0208 -0.0179 -0.0243 0.0018 -0.0093 -0.0022 0.1323 -0.0164 0.0098 -0.2271 4 FE1 1s 0.5025 -0.5778 -0.8497 0.0281 -0.0206 -0.0109 1.5022 -0.1270 -0.0480 -0.4273 5 FE1 1s 0.0206 0.0046 1.5603 -0.1272 0.4515 0.0472 1.9769 0.0731 -0.0580 1.1910 6 FE1 1s 0.0535 -0.0535 0.0769 -0.0043 0.0229 0.0074 0.2163 -0.0069 -0.0052 0.0774 7 FE1 2px -0.0260 -0.0227 -0.0004 -0.0064 0.0349 -0.0326 -0.0017 0.0038 -0.0452 -0.0052 8 FE1 2px -0.2297 -0.2012 -0.0043 -0.0578 0.3260 -0.3059 -0.0165 0.0395 -0.4393 -0.0536 9 FE1 2px 0.1370 0.1169 -0.0014 0.0471 -0.2507 0.2584 0.0149 -0.0273 0.4189 0.0546 10 FE1 2px 0.2628 0.2258 0.0323 -0.0189 -0.6548 0.4178 0.0170 0.0408 0.5464 0.1330 11 FE1 2px 0.0392 0.0280 0.0139 -0.1006 0.0515 0.1979 -0.0005 0.0903 0.1108 -0.0590 12 FE1 2pz -0.0251 0.0276 0.0469 0.0006 0.0049 0.0029 0.0388 -0.0007 0.0001 0.0305 13 FE1 2pz -0.2209 0.2439 0.4192 0.0056 0.0459 0.0276 0.3673 -0.0060 0.0000 0.3199 14 FE1 2pz 0.1527 -0.1708 -0.3093 -0.0056 -0.0363 -0.0237 -0.3240 0.0067 -0.0055 -0.2749 15 FE1 2pz 0.1316 -0.1050 -0.4850 0.0062 -0.1414 -0.0411 -1.2518 0.0427 0.0750 -0.6980 16 FE1 2pz -0.1339 0.1467 -0.3532 0.0104 -0.0935 -0.0091 -0.5774 -0.0043 0.0165 -0.3168 17 FE1 3d0 -0.0972 0.1339 0.0128 -0.0175 0.0029 0.0179 -0.0468 0.0070 0.0133 -0.2320 18 FE1 3d0 0.1971 -0.2649 -0.0486 0.0262 0.0042 -0.0337 0.1549 -0.0180 -0.0417 0.6777 19 FE1 3d0 -0.0187 -0.0066 0.0537 0.0738 -0.1102 -0.0262 0.2649 -0.0802 0.0408 0.1297 20 FE1 3d1+ 0.0940 0.0402 0.0032 -0.3809 0.2656 0.2548 -0.0185 -0.0315 -0.1650 -0.0127 21 FE1 3d1+ -0.1381 -0.0508 -0.0079 0.6761 -0.5572 -0.5628 0.0318 -0.0436 0.3146 0.0469 22 FE1 3d1+ -0.0202 -0.0638 -0.0586 0.0487 0.3441 -0.0260 0.0079 0.0622 -0.1153 -0.0679 23 FE1 3d2+ -0.1370 -0.1117 0.0187 -0.1953 -0.3204 0.0129 -0.0019 -0.3292 -0.0768 -0.0065 24 FE1 3d2+ 0.1849 0.1439 -0.0267 0.2718 0.6103 0.0601 0.0025 0.6786 0.1378 -0.0019 25 FE1 3d2+ 0.0549 0.0347 -0.0259 0.1259 0.0459 0.0423 0.0203 0.0910 0.0425 -0.0595 26 FE1 4f0 0.0171 -0.0203 -0.0315 -0.0018 -0.0016 -0.0005 -0.0112 -0.0008 -0.0081 0.0859 27 FE1 4f1+ -0.0014 0.0025 0.0042 -0.0133 0.0060 -0.0216 0.0020 -0.0026 0.0243 0.0089 28 FE1 4f2+ -0.0035 -0.0046 -0.0013 0.0031 -0.0027 -0.0001 0.0006 0.0121 -0.0037 -0.0038 29 FE1 4f3+ 0.0027 -0.0032 0.0000 0.0005 -0.0001 0.0001 -0.0052 0.0004 -0.0008 0.0150 30 FE2 1s -0.0541 0.0586 -0.0494 -0.0047 0.0058 0.0002 0.1281 -0.0024 -0.0004 0.0358 31 FE2 1s -0.1799 0.1963 -0.1498 -0.0159 0.0191 0.0007 0.4427 -0.0073 0.0000 0.1223 32 FE2 1s 0.0515 -0.0600 -0.0147 0.0036 -0.0037 0.0002 -0.1336 -0.0017 -0.0061 -0.0230 33 FE2 1s 0.5532 -0.5928 0.5403 0.0354 -0.0407 -0.0058 -1.3956 0.0578 0.0096 -0.5497 34 FE2 1s -0.4934 0.5256 -1.4835 0.0925 -0.4180 -0.0443 -1.9745 -0.0310 0.0672 -0.7274 35 FE2 1s 0.0032 -0.0121 -0.0872 0.0087 -0.0206 -0.0056 -0.2137 0.0039 0.0028 -0.0959 36 FE2 2px -0.0232 -0.0224 0.0003 -0.0224 -0.0144 0.0187 0.0028 0.0407 0.0232 0.0015 37 FE2 2px -0.2010 -0.1944 0.0028 -0.2014 -0.1314 0.1709 0.0259 0.3798 0.2163 0.0140 38 FE2 2px 0.1233 0.1198 -0.0011 0.1530 0.0986 -0.1438 -0.0224 -0.3298 -0.2171 -0.0131 39 FE2 2px 0.3026 0.3081 -0.0368 0.3644 0.4204 -0.3130 -0.0355 -0.5248 -0.3099 -0.0421 40 FE2 2px 0.0810 0.0649 0.0181 -0.0511 0.0016 -0.2370 -0.0047 -0.0772 -0.1260 -0.0073 41 FE2 2pz 0.0282 -0.0324 0.0284 0.0027 0.0028 0.0005 0.0340 -0.0030 -0.0015 0.0218 42 FE2 2pz 0.2434 -0.2800 0.2480 0.0243 0.0256 0.0047 0.3122 -0.0280 -0.0145 0.2133 43 FE2 2pz -0.1503 0.1720 -0.1739 -0.0186 -0.0183 -0.0047 -0.2635 0.0249 0.0108 -0.1890 44 FE2 2pz -0.4092 0.5065 -0.4340 -0.0401 -0.0946 -0.0013 -1.2533 0.0658 0.0568 -0.5516 45 FE2 2pz -0.0219 0.0071 -0.3817 0.0287 -0.1010 -0.0170 -0.5844 0.0065 0.0153 -0.2474 46 FE2 3d0 -0.0307 0.0465 -0.2473 -0.0234 0.0003 0.0054 -0.0082 0.0034 -0.0226 0.2823 47 FE2 3d0 0.0295 -0.0498 0.3928 0.0431 -0.0040 -0.0065 -0.0361 -0.0051 0.0509 -0.6913 48 FE2 3d0 -0.0157 0.0807 0.1662 -0.0797 -0.0055 -0.0079 -0.4564 0.0634 0.0217 -0.1474 49 FE2 3d1+ -0.0731 -0.0536 -0.0220 0.2620 0.0488 0.3329 -0.0137 -0.1630 -0.1450 0.0073 50 FE2 3d1+ 0.1241 0.0915 0.0432 -0.5149 -0.1307 -0.7267 0.0326 0.3873 0.2213 -0.0261 51 FE2 3d1+ 0.0306 0.0110 -0.0345 0.0600 0.2879 -0.0684 0.0069 -0.1000 0.0233 -0.0662 52 FE2 3d2+ -0.1016 -0.0879 -0.0154 0.0476 0.2259 -0.0070 -0.0207 -0.2126 0.2745 -0.0060 53 FE2 3d2+ 0.1564 0.1314 0.0290 -0.1235 -0.4184 -0.0759 0.0459 0.4665 -0.5904 0.0028 54 FE2 3d2+ 0.0865 0.0992 0.0223 0.1137 -0.1281 0.0560 -0.0220 -0.0438 -0.0898 0.0382 55 FE2 4f0 0.0027 -0.0040 0.0065 0.0009 0.0002 -0.0007 0.0205 -0.0004 -0.0020 0.0390 56 FE2 4f1+ 0.0050 0.0049 0.0001 -0.0121 0.0046 -0.0015 -0.0011 -0.0185 -0.0120 0.0028 57 FE2 4f2+ 0.0066 0.0060 0.0005 -0.0007 -0.0034 -0.0074 -0.0002 -0.0106 -0.0033 0.0018 58 FE2 4f3+ -0.0009 0.0012 -0.0062 -0.0008 0.0000 0.0001 -0.0004 0.0001 0.0004 -0.0148 59 H1 1s 0.0326 0.1143 0.0316 -0.0569 0.0006 -0.0486 -0.0227 -0.0901 0.0487 -0.0965 60 H1 1s 0.0342 0.0856 -0.0003 -0.0308 0.0220 -0.0219 -0.0167 -0.0644 0.0049 0.0523 61 H23 1s -0.1478 0.0272 0.0513 0.0624 -0.0095 0.0533 -0.0374 0.0902 -0.0297 -0.2395 62 H23 1s -0.1205 0.0228 -0.0125 0.0247 -0.0204 0.0173 -0.0084 0.0673 -0.0026 0.1247 63 O1 1s 0.3658 0.5670 -0.0745 -0.0618 -0.0355 -0.0236 0.0110 0.0456 -0.0298 0.2803 64 O1 1s 0.0701 0.1386 -0.0741 0.0304 -0.0615 -0.0178 -0.0001 -0.0130 -0.0389 0.2777 65 O1 2px 0.1285 0.1621 0.0251 -0.1568 0.0523 -0.0338 0.0054 0.0235 0.0136 -0.0064 66 O1 2px -0.0514 -0.1634 -0.0053 0.0176 0.0131 0.0464 0.0238 0.2000 -0.0851 0.0232 67 O1 2px -0.1167 -0.1973 -0.0084 0.0466 -0.0274 0.0338 -0.0054 0.0707 -0.0160 -0.0586 68 O1 2pz -0.0982 0.0086 -0.1313 -0.0678 -0.1458 0.0314 0.1620 0.1198 0.2099 -0.1481 69 O1 2pz 0.1020 -0.0013 0.1698 0.0882 0.0493 -0.3085 -0.3436 -0.1853 -0.3811 0.2313 70 O1 2pz 0.0565 0.0711 -0.1012 0.1562 -0.0806 -0.4402 -0.4266 -0.3277 -0.4445 0.0541 71 O1 3d0 0.0670 0.0192 -0.0523 0.1134 -0.0301 0.0549 0.0049 0.1115 -0.0978 0.0675 72 O1 3d1+ 0.0150 0.0143 -0.0057 0.0250 -0.0375 -0.2820 -0.2998 -0.0769 -0.2754 0.0157 73 O1 3d2+ 0.0290 0.0590 0.0368 -0.0812 0.0216 -0.0487 -0.0166 -0.0337 0.0340 -0.1965 74 O23 1s -0.6848 -0.1517 -0.2209 0.0117 0.0315 0.0581 0.0132 -0.0326 -0.0078 0.4729 75 O23 1s -0.1460 -0.0122 -0.1566 -0.0639 0.0342 0.0420 -0.0090 0.0113 0.0142 0.4584 76 O23 2px 0.3406 0.2427 -0.0055 -0.1649 0.0290 -0.0352 -0.0145 -0.2585 0.1403 0.0270 77 O23 2px -0.3867 -0.2479 -0.0101 0.2235 0.0151 0.0595 0.0016 0.5930 -0.2909 -0.0833 78 O23 2px -0.3568 -0.2024 -0.0524 0.2726 -0.0408 0.0872 0.0454 0.3161 -0.1526 0.1471 79 O23 2py 0.0657 -0.0656 -0.0196 -0.0888 0.0423 -0.0174 -0.0120 0.1744 -0.0715 0.0427 80 O23 2py -0.0303 0.1723 0.0127 -0.1108 0.0087 0.0254 -0.0215 -0.1059 0.0895 -0.1345 81 O23 2py -0.1072 0.0749 -0.0252 -0.1069 0.0601 -0.0058 0.0242 -0.0670 0.0532 0.1548 82 O23 2pz -0.0455 0.1686 -0.2817 0.0327 0.1438 -0.0321 0.2914 -0.1378 -0.1912 -0.3170 83 O23 2pz 0.0497 -0.1898 0.3462 -0.0294 -0.0798 0.3025 -0.6707 0.2210 0.3686 0.5261 84 O23 2pz -0.0462 -0.1572 -0.2674 0.0179 -0.2004 0.4124 -0.7692 0.2518 0.4539 -0.0024 85 O23 3d2- -0.0312 0.0319 0.0585 -0.0139 -0.0180 0.0196 -0.0319 -0.1441 0.1283 -0.4143 86 O23 3d1- 0.0036 0.0200 0.0109 0.0823 0.1259 -0.3589 0.5210 -0.1014 -0.0912 -0.0992 87 O23 3d0 0.0024 -0.0873 -0.0980 -0.1330 0.0349 -0.0451 -0.0058 -0.1141 0.0723 0.1671 88 O23 3d1+ 0.0081 0.0121 0.0185 -0.0961 -0.2225 0.0843 0.3075 -0.0742 -0.3931 -0.0667 89 O23 3d2+ 0.1045 0.0559 -0.0243 -0.2078 0.0394 -0.0606 -0.0016 -0.3077 0.2304 0.2002 90 N12 1s -0.0769 0.0513 0.1074 -0.0064 0.0305 -0.0289 -0.0095 -0.0095 -0.0081 0.0343 91 N12 2px 0.1446 -0.0740 -0.2019 0.0605 -0.0844 0.0236 0.0299 0.0261 0.0440 -0.0719 92 N12 2px -0.0698 -0.0923 -0.0349 0.0217 -0.2171 -0.1240 -0.0386 -0.1106 0.0815 -0.0085 93 N12 2py 0.2187 -0.1608 -0.3464 0.0144 -0.1553 0.0809 0.0473 -0.0174 0.0320 -0.1263 94 N12 2py 0.0452 -0.0273 -0.0891 0.1600 -0.2137 -0.1618 -0.0527 -0.1425 0.0833 -0.0783 95 N12 2pz 0.2114 -0.1540 -0.3047 0.0443 -0.1160 0.0477 0.0461 0.0102 0.0443 -0.0626 96 N12 2pz 0.0355 -0.0588 -0.0763 0.0515 -0.2233 -0.1185 -0.0961 -0.1118 0.0693 0.0443 97 N3 1s -0.0086 0.0384 0.0456 0.0092 -0.0248 0.0393 -0.0001 0.0155 -0.0026 -0.0219 98 N3 2px -0.0007 0.0547 0.0766 0.0060 -0.0546 0.0870 -0.0063 0.0224 -0.0159 -0.0331 99 N3 2px -0.0402 0.0054 0.0516 0.0690 -0.1329 -0.1199 0.0187 -0.1014 0.0691 0.1897 100 N3 2pz 0.0397 -0.1500 -0.1929 -0.0717 0.1872 -0.1244 0.0135 -0.0231 -0.0274 0.0663 101 N3 2pz 0.0663 -0.0232 -0.0537 -0.0805 0.2963 0.2043 -0.0545 0.2066 -0.1462 -0.2525 102 N45 1s -0.0899 0.0720 -0.0636 -0.0398 -0.0186 0.0043 -0.0050 0.0355 0.0213 -0.0305 103 N45 2px 0.1648 -0.1151 0.1126 0.1020 0.0358 0.0401 -0.0015 -0.0818 -0.0606 0.0531 104 N45 2px -0.0519 -0.1241 0.0496 0.0170 0.1427 0.0547 -0.0016 -0.0597 0.0618 -0.0560 105 N45 2py 0.2621 -0.2230 0.1962 0.1484 0.0945 0.0077 -0.0034 -0.1563 -0.0357 0.0909 106 N45 2py 0.0931 -0.0438 0.1281 0.1097 0.0097 0.1560 -0.0200 -0.0824 0.0467 -0.0512 107 N45 2pz -0.2342 0.1932 -0.2007 -0.1293 -0.0621 -0.0275 0.0078 0.1256 0.0539 -0.0352 108 N45 2pz -0.0123 0.0826 0.0493 -0.1161 -0.1455 -0.0975 -0.1598 0.1176 -0.0524 0.0393 109 N6 1s -0.0249 0.0571 -0.0331 0.0325 0.0179 -0.0055 -0.0067 -0.0320 -0.0187 -0.0194 110 N6 2px -0.0893 0.1936 -0.1202 0.1541 0.0963 0.0188 -0.0207 -0.1636 -0.0515 -0.0695 111 N6 2px -0.0748 0.0231 -0.0892 0.1257 0.0609 0.1753 -0.0137 -0.1215 0.0780 0.0780 112 N6 2pz -0.0693 0.1498 -0.1069 0.1074 0.0593 0.0226 -0.0105 -0.1184 -0.0547 -0.0287 113 N6 2pz -0.0401 0.0177 -0.0118 0.0706 0.1123 0.0974 -0.0786 -0.0987 0.0625 0.0137 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0040 0.0039 0.0037 0.0033 0.0033 0.0031 0.0030 0.0028 0.0027 0.0026 1 FE1 1s 0.0045 -0.0070 0.0980 -0.0097 -0.0711 -0.0046 0.0149 -0.0033 -0.0291 0.1486 2 FE1 1s 0.0198 -0.0304 0.3723 -0.0348 -0.2496 -0.0175 0.0605 -0.0128 -0.1232 0.5964 3 FE1 1s -0.0220 0.0329 -0.2085 0.0099 0.0488 0.0081 -0.0532 0.0076 0.1184 -0.4090 4 FE1 1s 0.0139 -0.0654 -1.2362 0.2025 1.2581 0.1004 0.2069 0.0176 -0.5786 -0.3089 5 FE1 1s 0.3136 -0.4290 0.1196 -0.5935 -1.3970 -0.4682 -1.7559 -0.0319 0.0668 1.2655 6 FE1 1s 0.0281 -0.0441 -0.0407 -0.0181 0.0429 -0.0199 -0.0787 0.0079 0.0347 0.0983 7 FE1 2px 0.0285 0.0112 -0.0004 0.0157 -0.0030 -0.0003 -0.0013 0.0312 0.0005 -0.0017 8 FE1 2px 0.2850 0.1101 -0.0040 0.1567 -0.0295 0.0041 -0.0138 0.3401 0.0042 -0.0209 9 FE1 2px -0.3160 -0.1265 0.0039 -0.1845 0.0397 0.0051 0.0166 -0.4169 -0.0067 0.0226 10 FE1 2px 0.0026 0.5797 -0.1117 -0.1814 0.0482 0.1638 0.0044 0.4211 -0.0005 0.0117 11 FE1 2px 0.1085 -0.1913 0.0586 0.0574 -0.0534 -0.0056 -0.0100 0.0220 0.0000 0.0059 12 FE1 2pz 0.0048 -0.0131 -0.0320 -0.0032 -0.0380 -0.0003 0.0112 -0.0014 -0.0064 -0.0389 13 FE1 2pz 0.0499 -0.1353 -0.3201 -0.0344 -0.4003 -0.0045 0.1119 -0.0150 -0.0605 -0.4155 14 FE1 2pz -0.0425 0.1332 0.3602 0.0370 0.4745 0.0018 -0.1626 0.0183 0.1017 0.5200 15 FE1 2pz -0.0825 0.0782 0.1115 0.0853 0.4949 0.0493 0.4616 0.0225 -0.3214 -0.4938 16 FE1 2pz -0.0867 0.1265 -0.0091 0.0996 -0.0584 0.1038 0.4983 -0.0120 0.0233 -0.3367 17 FE1 3d0 -0.0255 0.0244 0.0496 0.0012 -0.0205 0.0007 -0.0083 -0.0022 0.0294 -0.0098 18 FE1 3d0 0.0782 -0.0802 -0.1983 -0.0075 0.0693 -0.0042 -0.0140 0.0055 -0.0267 0.0212 19 FE1 3d0 -0.1068 0.1954 0.0451 0.0351 -0.1907 0.0669 -0.1008 0.0249 0.3849 0.1244 20 FE1 3d1+ 0.0142 0.0683 -0.0076 -0.0447 0.0066 0.0175 0.0027 -0.1048 0.0058 -0.0014 21 FE1 3d1+ -0.1126 -0.0499 -0.0088 0.1648 0.0139 -0.0960 0.0027 0.2256 -0.0171 -0.0066 22 FE1 3d1+ -0.0909 -0.2638 0.0186 0.0397 0.0607 0.0826 -0.0137 -0.4056 -0.0291 -0.0371 23 FE1 3d2+ 0.0562 0.0015 0.0057 -0.0373 0.0068 -0.0182 0.0085 -0.1858 0.0065 -0.0046 24 FE1 3d2+ -0.0726 -0.0612 0.0037 0.0481 -0.0347 0.0721 -0.0234 0.4464 -0.0107 0.0170 25 FE1 3d2+ 0.0941 -0.0841 0.0079 0.0032 0.1056 0.0123 0.0030 -0.3466 -0.0307 -0.0271 26 FE1 4f0 0.0201 -0.0250 -0.0418 0.0072 0.1084 -0.0005 -0.0990 0.0190 0.3640 0.7045 27 FE1 4f1+ -0.0569 -0.0161 -0.0012 0.0412 -0.0209 -0.0444 0.0027 0.0481 -0.0179 -0.0519 28 FE1 4f2+ 0.0293 0.0055 0.0014 -0.0149 -0.0039 0.0347 -0.0044 0.0624 -0.0006 0.0107 29 FE1 4f3+ 0.0047 -0.0108 -0.0290 0.0032 0.0101 0.0007 0.0115 0.0039 -0.0012 0.1006 30 FE2 1s 0.0011 0.0069 0.0832 0.0069 0.0195 0.0087 0.1113 0.0028 0.0273 -0.0257 31 FE2 1s 0.0020 0.0297 0.3311 0.0240 0.0741 0.0317 0.4252 0.0101 0.0853 -0.1144 32 FE2 1s 0.0071 -0.0293 -0.2382 -0.0041 -0.0350 -0.0113 -0.2271 -0.0009 0.0480 0.1301 33 FE2 1s 0.0009 -0.1073 -0.9950 -0.1210 -0.1917 -0.1289 -0.9612 -0.0815 -1.4350 -0.1207 34 FE2 1s -0.3144 0.4934 0.9070 0.5590 0.9645 0.4787 2.1394 0.0500 0.6691 -1.2594 35 FE2 1s -0.0270 0.0417 0.0389 0.0239 0.0098 0.0178 0.0235 -0.0086 -0.0607 -0.0906 36 FE2 2px 0.0193 0.0198 -0.0028 -0.0104 0.0021 -0.0128 0.0006 -0.0100 0.0000 -0.0008 37 FE2 2px 0.1876 0.1925 -0.0271 -0.1109 0.0215 -0.1243 0.0054 -0.1087 -0.0002 -0.0084 38 FE2 2px -0.2152 -0.2078 0.0293 0.1263 -0.0253 0.1600 -0.0073 0.1254 0.0004 0.0111 39 FE2 2px 0.2806 -0.0728 0.0340 0.3576 -0.0745 0.3675 -0.0696 -0.3337 -0.0148 0.0000 40 FE2 2px 0.0320 0.0255 -0.0015 -0.3036 0.0190 -0.1653 0.0423 0.1059 0.0126 -0.0033 41 FE2 2pz 0.0023 -0.0020 0.0049 -0.0014 0.0116 -0.0035 -0.0478 -0.0010 -0.0094 -0.0120 42 FE2 2pz 0.0230 -0.0221 0.0356 -0.0146 0.1148 -0.0369 -0.5047 -0.0108 -0.0986 -0.1316 43 FE2 2pz -0.0172 0.0112 -0.0888 0.0150 -0.1347 0.0409 0.5738 0.0135 0.1337 0.1704 44 FE2 2pz -0.0646 0.0719 0.3321 0.0715 0.1027 0.0657 0.6193 -0.0003 -0.0204 -0.7040 45 FE2 2pz -0.0821 0.1300 0.2511 0.1096 0.3235 0.0768 0.1784 0.0006 -0.1088 -0.2793 46 FE2 3d0 0.0501 -0.0806 -0.2079 -0.0029 0.0477 -0.0064 -0.1340 0.0084 0.2243 -0.1135 47 FE2 3d0 -0.1216 0.1887 0.4719 0.0123 -0.1233 0.0191 0.3188 -0.0233 -0.5665 0.2233 48 FE2 3d0 0.0555 -0.0840 0.1195 -0.1144 0.0397 -0.0816 0.0860 0.0245 0.2099 -0.3149 49 FE2 3d1+ -0.0721 0.0392 -0.0043 0.0437 -0.0053 -0.0146 -0.0007 -0.0366 0.0000 -0.0010 50 FE2 3d1+ 0.2123 -0.0924 0.0128 -0.2985 0.0236 0.0298 0.0137 0.0933 0.0067 0.0036 51 FE2 3d1+ 0.2722 -0.0442 0.0234 0.1878 -0.0023 -0.0114 -0.0374 -0.2779 -0.0389 -0.0101 52 FE2 3d2+ 0.0775 -0.0468 0.0071 0.0349 0.0003 0.0194 -0.0001 0.0736 -0.0007 -0.0004 53 FE2 3d2+ -0.1325 0.0966 -0.0137 -0.2009 0.0078 -0.0525 0.0065 -0.1680 0.0022 0.0016 54 FE2 3d2+ 0.0180 0.0494 -0.0034 -0.0051 -0.0201 0.0578 0.0315 0.1737 0.0439 -0.0048 55 FE2 4f0 0.0050 -0.0055 -0.0214 -0.0002 0.0102 -0.0009 -0.0372 0.0008 0.0422 -0.0172 56 FE2 4f1+ -0.0433 -0.0085 -0.0011 0.0207 0.0000 -0.0281 0.0017 0.0104 0.0008 -0.0015 57 FE2 4f2+ -0.0325 -0.0172 0.0010 0.0369 -0.0001 -0.0202 0.0016 0.0185 0.0002 -0.0002 58 FE2 4f3+ -0.0009 -0.0005 -0.0190 0.0011 -0.0122 0.0020 0.0373 -0.0017 -0.0502 0.0238 59 H1 1s -0.2185 -0.0776 -0.0692 0.0437 0.0107 -0.0178 -0.0863 0.0361 0.1025 -0.0211 60 H1 1s -0.1121 -0.0789 0.1132 0.0075 0.0413 -0.0511 0.0247 0.0333 0.0143 0.0497 61 H23 1s 0.1970 0.0818 -0.1394 -0.0373 0.0087 0.0124 -0.1622 -0.0287 0.2107 -0.0443 62 H23 1s 0.1247 0.0806 0.2043 -0.0142 0.0540 0.0414 0.0072 -0.0206 0.0440 0.1436 63 O1 1s 0.2012 0.2851 0.1293 0.3752 0.0965 -0.3095 0.0937 -0.0822 -0.1574 0.2231 64 O1 1s 0.0332 0.1853 0.0487 0.4293 0.0599 -0.4083 0.1703 -0.1309 -0.1522 0.3046 65 O1 2px -0.1571 -0.0158 0.0040 0.0935 0.0121 -0.0953 -0.0101 0.0158 0.0500 0.0511 66 O1 2px 0.4551 0.1125 0.0366 -0.2921 -0.0219 0.2318 0.0340 -0.0432 -0.1826 -0.1275 67 O1 2px -0.0023 0.1089 -0.3198 0.0703 -0.1027 0.0770 0.0442 -0.0839 -0.0654 -0.0431 68 O1 2pz -0.0219 -0.0024 0.0635 0.0287 -0.0064 0.0080 0.0564 0.0471 -0.0403 -0.0419 69 O1 2pz 0.0598 -0.0375 -0.0919 -0.0675 -0.0203 -0.0293 -0.1274 -0.1779 0.0538 0.0671 70 O1 2pz -0.0921 0.1238 0.0144 0.1204 0.0890 0.1203 0.3032 0.1680 0.1680 -0.1004 71 O1 3d0 0.1676 0.0115 -0.2599 -0.2560 -0.0758 0.5516 0.2443 -0.1402 -0.2608 0.1693 72 O1 3d1+ 0.0604 -0.1200 0.0206 0.0914 -0.0800 0.0556 -0.0159 -0.0769 -0.0430 -0.1575 73 O1 3d2+ -0.4630 -0.2140 -0.2887 -0.1139 -0.0587 0.2802 -0.0315 0.0336 0.1528 0.0386 74 O23 1s -0.1085 -0.3754 0.3858 -0.3564 0.1983 0.3053 0.1463 0.0954 -0.3222 0.4855 75 O23 1s 0.0535 -0.2826 0.2157 -0.4102 0.1034 0.4208 0.2711 0.1566 -0.3135 0.6648 76 O23 2px 0.0302 -0.0281 -0.0107 0.1012 0.0088 -0.1295 0.0118 -0.0335 -0.0528 -0.0542 77 O23 2px -0.0403 0.0224 -0.0237 -0.2300 -0.0127 0.2529 -0.0381 0.0622 0.1934 0.1425 78 O23 2px -0.1734 0.1258 0.2428 0.2166 0.1270 0.0047 -0.0839 -0.2428 0.0686 0.0461 79 O23 2py -0.1881 -0.0149 -0.0305 0.0442 -0.0075 -0.0370 0.0263 0.0286 -0.0888 -0.1034 80 O23 2py 0.5329 0.1118 -0.0270 -0.1860 -0.0217 0.1276 -0.0901 -0.0541 0.3383 0.2776 81 O23 2py 0.1244 0.0615 0.4974 -0.0208 0.1312 0.0545 -0.1447 0.0522 0.0972 0.1106 82 O23 2pz -0.0471 0.1118 0.1179 -0.0219 -0.0036 0.0064 0.1269 -0.0509 -0.0737 -0.0978 83 O23 2pz 0.0356 -0.1175 -0.1937 0.0398 -0.0729 -0.0016 -0.2865 0.1816 0.1000 0.1760 84 O23 2pz -0.0962 0.1413 0.0197 0.2811 0.4193 0.2120 0.5858 -0.1419 0.2200 -0.2564 85 O23 3d2- 0.5920 0.1794 -0.5056 -0.0172 -0.1688 0.0109 -0.0310 0.1855 0.2529 0.0640 86 O23 3d1- 0.0642 -0.0719 0.0280 -0.0170 0.0729 0.0048 0.0234 -0.6005 0.0939 0.2988 87 O23 3d0 -0.1000 -0.1620 -0.5233 0.2596 -0.1916 -0.5072 0.5509 0.1282 -0.5180 0.3602 88 O23 3d1+ -0.0213 -0.0439 0.0367 0.2310 -0.0404 0.1249 -0.0361 0.9332 -0.0096 0.1643 89 O23 3d2+ 0.1815 -0.0735 0.3256 -0.2730 0.0791 0.5370 -0.0381 0.3685 -0.1900 -0.0417 90 N12 1s -0.0268 0.0938 -0.0673 0.0165 0.1931 0.0143 0.0193 0.0070 -0.0230 -0.0093 91 N12 2px 0.0444 -0.1536 0.1078 -0.0159 -0.2799 -0.0299 -0.0274 0.0244 0.0286 -0.0051 92 N12 2px -0.1468 0.3408 -0.2251 0.0767 0.5798 0.0172 0.1137 0.1953 -0.0859 -0.0992 93 N12 2py 0.0827 -0.2525 0.1842 -0.0382 -0.4749 -0.0543 -0.0432 -0.0455 0.0516 -0.0101 94 N12 2py -0.1809 0.4586 -0.3743 0.1074 1.0641 0.1744 0.1821 -0.0680 -0.1682 -0.1930 95 N12 2pz 0.0679 -0.2270 0.1391 -0.0263 -0.4079 -0.0441 -0.0336 -0.0079 0.0322 -0.0083 96 N12 2pz -0.0923 0.3554 -0.3030 0.0907 1.0053 0.0578 0.2048 0.1575 -0.2791 -0.1661 97 N3 1s 0.0500 -0.1385 0.0040 0.0166 0.0719 -0.0050 0.0041 -0.0010 -0.0087 -0.0026 98 N3 2px 0.1102 -0.2597 0.0027 0.0274 0.1218 -0.0170 0.0100 -0.0093 -0.0185 -0.0041 99 N3 2px -0.1315 0.3908 0.0110 -0.0769 -0.2670 0.0295 -0.0578 -0.0356 0.0309 0.0708 100 N3 2pz -0.1853 0.4911 -0.0163 -0.0618 -0.2321 0.0383 -0.0143 0.0025 0.0206 -0.0115 101 N3 2pz 0.3239 -0.8653 0.0188 0.1183 0.5934 -0.0493 0.0973 -0.1383 -0.1684 -0.0996 102 N45 1s 0.0045 0.0057 -0.0202 0.1168 -0.0288 0.0511 -0.1513 -0.0367 -0.1254 0.0300 103 N45 2px -0.0089 -0.0085 0.0236 -0.1724 0.0411 -0.0898 0.1966 0.0457 0.1757 -0.0496 104 N45 2px 0.0214 -0.0431 -0.1225 0.3823 -0.0881 0.0980 -0.5107 -0.1867 -0.3668 0.1121 105 N45 2py 0.0034 -0.0259 0.0450 -0.2773 0.0707 -0.1389 0.3480 0.0982 0.3092 -0.0868 106 N45 2py -0.0088 -0.0034 -0.2176 0.4703 -0.1472 0.2790 -0.8126 -0.1092 -0.5686 0.1862 107 N45 2pz 0.0165 0.0053 -0.0642 0.2167 -0.0506 0.1067 -0.3215 -0.0688 -0.2157 0.0444 108 N45 2pz -0.0194 -0.0139 0.1457 -0.5318 0.1495 -0.2176 0.8462 0.2484 0.7251 -0.3123 109 N6 1s -0.0097 -0.0011 -0.0128 -0.1341 0.0080 -0.0720 -0.0539 0.0253 -0.0559 0.0125 110 N6 2px -0.0208 -0.0056 -0.0317 -0.3776 0.0235 -0.2238 -0.1369 0.0772 -0.1602 0.0419 111 N6 2px -0.0216 0.0332 0.1385 0.8052 -0.0449 0.4882 0.3727 -0.1393 0.3213 -0.0971 112 N6 2pz -0.0215 -0.0051 -0.0384 -0.2664 0.0174 -0.1586 -0.1248 0.0504 -0.1010 0.0182 113 N6 2pz 0.0526 -0.0239 0.0885 0.5722 -0.0141 0.2962 0.3031 -0.1770 0.3096 -0.1462 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0025 0.0024 0.0022 0.0022 0.0021 0.0021 0.0020 0.0020 0.0020 0.0020 1 FE1 1s 0.0019 0.0182 0.1702 -0.0718 -0.0083 -0.0718 0.3785 -0.0059 0.0192 -0.0217 2 FE1 1s 0.0085 0.0752 0.7278 -0.3057 -0.0348 -0.2956 1.6445 -0.0257 0.0850 -0.0925 3 FE1 1s -0.0098 -0.0571 -0.6493 0.2679 0.0284 0.2019 -1.5019 0.0234 -0.0830 0.0744 4 FE1 1s 0.0232 -0.0311 0.1337 -0.0354 0.0058 0.4954 0.2902 -0.0056 0.0075 0.1886 5 FE1 1s -0.0688 -0.1137 1.2527 -0.4030 -0.0362 -0.0554 -1.3265 0.0358 -0.1459 0.8435 6 FE1 1s -0.0015 0.0077 0.0764 -0.0360 -0.0046 0.0340 -0.0864 0.0014 -0.0174 0.0760 7 FE1 2px 0.0018 0.0624 -0.0200 -0.0377 -0.0125 -0.0021 -0.0009 -0.0022 -0.0057 -0.0013 8 FE1 2px 0.0167 0.7106 -0.2417 -0.4595 -0.1472 -0.0258 -0.0091 -0.0343 -0.0647 -0.0146 9 FE1 2px -0.0263 -0.8746 0.3127 0.5968 0.2051 0.0343 0.0124 0.0376 0.0955 0.0216 10 FE1 2px -0.0532 0.1939 -0.2862 -0.5578 -0.1013 -0.0152 0.0239 0.1785 -0.3221 -0.0810 11 FE1 2px 0.0881 0.0385 -0.0138 -0.0416 0.0352 -0.0054 -0.0133 0.0547 -0.0281 -0.0052 12 FE1 2pz 0.0000 0.0003 -0.0335 0.0117 0.0008 0.0437 0.0310 -0.0009 0.0014 -0.0030 13 FE1 2pz -0.0008 0.0017 -0.4142 0.1450 0.0096 0.5297 0.3672 -0.0108 0.0189 -0.0411 14 FE1 2pz 0.0006 -0.0073 0.5421 -0.1897 -0.0126 -0.7005 -0.5362 0.0155 -0.0267 0.0647 15 FE1 2pz 0.0208 0.0669 -0.6695 0.2612 0.0188 0.4260 1.3717 -0.0354 0.1080 -0.4611 16 FE1 2pz 0.0098 -0.0010 -0.2448 0.0854 0.0068 -0.1330 0.2538 -0.0058 0.0484 -0.2472 17 FE1 3d0 -0.0001 0.0039 -0.0398 0.0133 0.0011 0.0385 0.0246 -0.0007 0.0023 -0.0146 18 FE1 3d0 -0.0003 -0.0211 0.1622 -0.0525 -0.0027 -0.0790 -0.1001 0.0041 -0.0184 0.0987 19 FE1 3d0 -0.0072 0.0676 0.0401 -0.1054 -0.0120 -0.0217 -0.3622 0.0028 -0.0294 0.0229 20 FE1 3d1+ -0.0439 -0.0679 0.0129 0.0327 0.0119 0.0085 0.0101 0.0063 -0.0194 -0.0068 21 FE1 3d1+ 0.1005 0.2854 -0.0440 -0.0897 -0.0715 -0.0184 -0.0189 -0.0437 0.0847 0.0254 22 FE1 3d1+ -0.0244 0.1051 0.0245 0.1245 0.0546 0.0609 0.0929 -0.0888 0.0644 0.0008 23 FE1 3d2+ -0.1076 0.0974 -0.0179 -0.0348 0.0075 -0.0021 0.0031 0.0022 0.0015 -0.0006 24 FE1 3d2+ 0.2682 -0.3148 0.0530 0.0925 0.0051 0.0020 -0.0163 0.0102 -0.0266 -0.0031 25 FE1 3d2+ -0.1055 0.0925 -0.0161 0.0118 -0.0158 0.0285 0.0525 0.0763 -0.0494 -0.0212 26 FE1 4f0 -0.0012 0.0308 -0.4081 0.2237 0.0324 0.2490 -0.0368 -0.0019 0.0279 -0.0834 27 FE1 4f1+ 0.0229 0.5445 0.3285 0.6511 0.3276 0.0238 -0.0238 0.0845 -0.1092 -0.0348 28 FE1 4f2+ 0.0786 -0.2327 0.0143 0.0463 0.0095 0.0180 0.0242 0.2434 -0.3539 -0.1054 29 FE1 4f3+ 0.0023 0.0219 0.0887 -0.0292 0.0008 -0.0336 0.2265 0.0051 -0.0783 0.1366 30 FE2 1s 0.0029 -0.0040 -0.1116 0.0625 0.0054 -0.1999 -0.0978 -0.0003 0.0140 -0.0701 31 FE2 1s 0.0113 -0.0161 -0.4617 0.2572 0.0224 -0.8331 -0.4202 -0.0018 0.0621 -0.3115 32 FE2 1s -0.0064 0.0113 0.3608 -0.1933 -0.0165 0.6438 0.3788 0.0029 -0.0626 0.3145 33 FE2 1s -0.0319 -0.0104 0.0825 -0.0864 -0.0037 0.6469 0.0187 -0.0019 0.0188 -0.0987 34 FE2 1s 0.0789 0.1069 -1.2077 0.4028 0.0353 -0.4112 1.1643 -0.0310 0.1724 -0.9736 35 FE2 1s 0.0014 -0.0035 -0.1102 0.0493 0.0048 0.0268 0.1309 -0.0035 0.0145 -0.0644 36 FE2 2px 0.0242 0.0168 0.0084 0.0254 -0.0623 0.0007 -0.0002 -0.0308 0.0289 0.0069 37 FE2 2px 0.2673 0.1823 0.0971 0.2939 -0.7340 0.0085 -0.0025 -0.3665 0.3444 0.0824 38 FE2 2px -0.3313 -0.2327 -0.1203 -0.3639 0.9033 -0.0105 0.0034 0.4863 -0.4562 -0.1091 39 FE2 2px 0.3326 -0.0102 0.1201 0.2825 -0.2156 0.0169 0.0007 -0.5347 0.4630 0.1105 40 FE2 2px 0.0635 -0.0195 0.0266 0.0617 -0.0149 0.0018 0.0013 -0.0148 0.0101 0.0008 41 FE2 2pz -0.0007 -0.0008 -0.0152 0.0093 0.0003 -0.0594 0.0103 -0.0001 0.0053 -0.0222 42 FE2 2pz -0.0076 -0.0101 -0.1781 0.1093 0.0042 -0.6935 0.1189 -0.0008 0.0623 -0.2584 43 FE2 2pz 0.0092 0.0103 0.2150 -0.1292 -0.0045 0.8642 -0.1714 0.0019 -0.0861 0.3602 44 FE2 2pz 0.0180 0.0024 -0.2167 0.0665 -0.0077 -0.2315 0.7050 -0.0232 0.1589 -0.6743 45 FE2 2pz 0.0097 0.0299 -0.3965 0.1414 0.0146 0.0772 0.4206 -0.0114 0.0418 -0.2418 46 FE2 3d0 0.0004 -0.0066 0.0818 -0.0342 -0.0014 -0.0135 0.0273 0.0019 -0.0135 0.0514 47 FE2 3d0 0.0000 0.0185 -0.2419 0.0972 0.0032 0.0777 -0.0201 -0.0070 0.0397 -0.1564 48 FE2 3d0 -0.0132 -0.0248 0.0399 -0.0116 0.0090 0.0485 0.2754 0.0032 0.0345 -0.1404 49 FE2 3d1+ 0.1425 0.0328 0.0057 0.0220 -0.0641 0.0029 0.0000 -0.0119 -0.0159 -0.0025 50 FE2 3d1+ -0.3271 -0.1403 -0.0162 -0.0753 0.2778 -0.0110 -0.0022 0.0414 0.0192 0.0013 51 FE2 3d1+ 0.3124 0.0119 0.0188 0.0796 0.1145 0.0333 0.0421 -0.1010 0.0232 0.0006 52 FE2 3d2+ -0.2502 -0.0162 0.0218 0.0481 -0.0808 0.0010 -0.0016 -0.0217 0.0702 0.0157 53 FE2 3d2+ 0.6083 -0.0025 -0.0574 -0.1318 0.2788 -0.0019 0.0073 0.0655 -0.1981 -0.0455 54 FE2 3d2+ -0.3070 0.0419 0.0596 0.0763 -0.0830 -0.0284 -0.0439 -0.0807 0.1986 0.0516 55 FE2 4f0 0.0027 -0.0035 0.3076 -0.1592 -0.0155 0.2124 -0.4546 0.0064 -0.0086 0.1859 56 FE2 4f1+ 0.0476 0.0683 -0.0078 0.0105 -0.2648 0.0015 0.0076 0.8812 0.3402 0.0582 57 FE2 4f2+ -0.1490 0.0314 0.0268 0.0946 -0.5047 0.0098 -0.0108 0.0912 -0.7287 -0.1548 58 FE2 4f3+ -0.0009 -0.0033 -0.2257 0.1258 0.0167 -0.2104 0.0913 0.0218 -0.1934 0.8906 59 H1 1s 0.0741 0.0450 -0.0106 -0.0228 -0.0483 -0.0333 0.0162 -0.0332 0.0113 0.0112 60 H1 1s 0.0368 0.0813 -0.0357 0.1369 0.0061 0.0665 0.0918 0.1065 -0.0102 0.0113 61 H23 1s -0.0709 -0.0473 0.0236 0.0283 0.0484 -0.0585 0.0390 0.0337 -0.0181 0.0104 62 H23 1s -0.0361 -0.0531 -0.1946 -0.0271 0.0072 0.0758 0.1139 -0.1105 -0.0082 0.0394 63 O1 1s -0.2161 0.3407 -0.0452 0.0013 -0.2723 -0.2625 0.0139 -0.0821 0.0983 0.0100 64 O1 1s -0.3513 0.4370 -0.0952 0.0458 -0.3277 -0.2764 0.0544 -0.0729 0.0860 0.0631 65 O1 2px 0.0130 0.1071 -0.0169 0.0076 -0.0925 -0.1096 0.0365 -0.0242 0.0289 0.0015 66 O1 2px -0.0409 -0.3675 0.0824 -0.0795 0.2828 0.1945 -0.1416 0.0416 -0.0765 -0.0630 67 O1 2px -0.1112 -0.1275 0.0686 -0.0768 0.0690 0.0138 -0.0947 -0.0006 -0.0537 0.0020 68 O1 2pz -0.0329 -0.0577 -0.1050 0.0683 -0.0609 -0.0108 0.0045 0.0249 -0.0010 -0.0369 69 O1 2pz 0.0960 0.1601 0.1902 -0.1098 0.1740 0.0230 -0.0034 -0.1060 0.0804 0.0533 70 O1 2pz -0.0305 -0.0716 -0.0747 0.1820 -0.1163 -0.0933 -0.0605 -0.1239 0.1320 -0.0186 71 O1 3d0 -0.3189 0.1097 0.0430 0.0522 -0.0423 -0.1052 -0.0785 0.0446 0.0539 -0.0588 72 O1 3d1+ 0.0530 -0.3053 -0.1401 0.4161 -0.2442 -0.0502 -0.1301 -0.0782 0.1193 -0.0322 73 O1 3d2+ 0.0441 0.1835 -0.0069 -0.0704 -0.1822 -0.2113 0.0314 -0.1123 0.0720 -0.0224 74 O23 1s 0.2055 -0.2779 -0.0134 0.0365 0.2723 -0.5183 0.0264 0.0870 -0.1065 -0.0546 75 O23 1s 0.3364 -0.3390 -0.1333 0.0595 0.3326 -0.5516 0.1010 0.0794 -0.1460 0.0441 76 O23 2px -0.1386 0.0868 -0.0136 -0.0444 -0.1007 0.1060 -0.0418 -0.0605 0.0543 0.0183 77 O23 2px 0.2763 -0.2341 -0.0231 0.1268 0.2656 -0.1861 0.1547 0.1414 -0.1425 0.0094 78 O23 2px -0.4544 -0.0065 -0.0481 0.1014 -0.0033 -0.0212 0.0853 0.0070 0.0329 -0.0043 79 O23 2py 0.0930 0.0616 0.0137 -0.0037 -0.0517 0.1984 -0.0499 0.0062 0.0023 0.0086 80 O23 2py -0.1989 -0.2430 -0.1434 0.0136 0.1889 -0.3643 0.2071 -0.0333 -0.0602 0.0652 81 O23 2py 0.1517 -0.1257 -0.1573 0.0276 0.0956 -0.0246 0.1613 -0.0174 -0.0621 -0.0355 82 O23 2pz 0.0323 0.0395 -0.2287 0.0962 0.0804 -0.0177 0.0206 -0.0242 0.0311 -0.0667 83 O23 2pz -0.0980 -0.1088 0.3842 -0.1980 -0.2151 0.0382 -0.0365 0.0998 -0.1239 0.0408 84 O23 2pz 0.0830 0.1730 -0.4288 -0.0728 0.1273 -0.0853 0.0799 0.1215 -0.1340 -0.1624 85 O23 3d2- 0.4250 -0.1671 0.1119 0.0838 0.1605 -0.3347 0.0830 0.1189 -0.1020 -0.0962 86 O23 3d1- 0.2436 -0.1004 0.5268 -0.0857 -0.2088 0.1321 0.2417 -0.0103 -0.0453 0.0925 87 O23 3d0 0.3203 -0.1000 0.0116 -0.0731 0.0364 -0.2165 -0.1624 -0.0449 -0.0068 -0.1387 88 O23 3d1+ -0.3129 -0.3460 0.4197 0.2095 -0.1875 0.0936 0.1537 -0.1401 0.2330 0.1113 89 O23 3d2+ 0.7999 0.0952 -0.0412 0.0035 -0.0784 0.1968 -0.0607 -0.0110 -0.1017 0.0266 90 N12 1s 0.0035 -0.0295 0.0162 0.0161 0.0050 -0.0005 -0.0111 0.0045 0.0001 0.0027 91 N12 2px 0.0126 0.0700 -0.0395 -0.0449 -0.0179 0.0116 0.0428 -0.0040 -0.0053 -0.0093 92 N12 2px 0.0582 -0.0471 -0.0550 0.0102 0.0289 0.0939 0.1513 0.0087 0.0041 -0.0373 93 N12 2py -0.0312 0.1063 -0.0574 -0.0552 -0.0169 0.0229 0.0779 -0.0094 0.0056 -0.0133 94 N12 2py -0.0349 0.0451 -0.1335 0.0061 -0.0132 0.2002 0.3242 -0.0019 -0.0012 -0.0780 95 N12 2pz -0.0061 0.0908 -0.0497 -0.0397 -0.0157 0.0380 0.1025 -0.0087 0.0065 -0.0142 96 N12 2pz 0.0093 -0.0234 -0.0988 0.0405 -0.0013 0.1170 0.3139 0.0109 -0.0032 -0.0233 97 N3 1s 0.0021 0.0245 0.0001 -0.0132 -0.0029 -0.0053 -0.0139 -0.0036 0.0001 0.0023 98 N3 2px -0.0051 0.0420 -0.0101 -0.0337 -0.0090 -0.0015 -0.0092 -0.0015 -0.0075 0.0003 99 N3 2px -0.0332 -0.0052 0.0135 -0.0625 -0.0143 -0.0651 -0.0895 0.0164 -0.0375 0.0253 100 N3 2pz 0.0042 -0.1391 0.0175 0.0865 0.0243 0.0387 0.0833 0.0077 0.0080 -0.0107 101 N3 2pz 0.0413 0.0187 -0.0105 0.0754 0.0170 0.0604 0.1380 -0.0156 0.0317 -0.0020 102 N45 1s 0.0051 -0.0016 -0.0101 -0.0046 0.0219 0.0158 0.0003 0.0073 -0.0043 -0.0085 103 N45 2px 0.0398 0.0144 0.0289 0.0149 -0.0597 -0.0138 -0.0091 -0.0360 0.0269 0.0184 104 N45 2px 0.1667 -0.0316 0.0060 -0.0008 0.0459 0.1415 -0.0431 0.0210 -0.0544 0.0326 105 N45 2py -0.0539 0.0088 0.0498 0.0231 -0.0858 -0.0242 -0.0144 -0.0356 0.0313 0.0275 106 N45 2py -0.0922 0.0166 0.0294 0.0003 -0.0519 0.2124 -0.1140 -0.0643 0.0641 0.0948 107 N45 2pz 0.0005 -0.0149 -0.0162 -0.0240 0.0669 0.0013 0.0231 0.0243 -0.0189 -0.0240 108 N45 2pz -0.1054 -0.0200 0.0341 -0.0336 0.0013 -0.1800 0.1154 0.0389 -0.0186 -0.0835 109 N6 1s -0.0117 0.0033 -0.0030 0.0068 -0.0196 0.0062 0.0005 -0.0068 0.0065 -0.0026 110 N6 2px -0.0448 0.0199 -0.0077 0.0491 -0.0972 0.0133 0.0087 -0.0465 0.0467 -0.0005 111 N6 2px 0.0541 -0.0016 0.0057 0.0248 -0.0366 -0.1236 0.0503 -0.0596 0.0642 -0.0259 112 N6 2pz -0.0131 0.0179 0.0025 0.0252 -0.0651 0.0002 0.0107 -0.0234 0.0248 -0.0046 113 N6 2pz 0.1335 0.0021 0.0242 0.0202 -0.0048 -0.0695 0.0705 -0.0389 0.0470 -0.0303 Orbital 61 62 63 64 65 66 67 68 69 70 Occ. No. 0.0019 0.0019 0.0019 0.0018 0.0013 0.0010 0.0007 0.0007 0.0006 0.0006 1 FE1 1s 0.2486 -0.0460 -0.1379 -0.1070 0.0060 0.0061 -0.0307 0.0002 0.1354 -0.0666 2 FE1 1s 1.1079 -0.2033 -0.6089 -0.4826 0.0374 0.0341 -0.1832 0.0000 0.7381 -0.3625 3 FE1 1s -1.1092 0.1951 0.5787 0.4921 -0.0849 -0.0614 0.3794 0.0058 -1.0704 0.5010 4 FE1 1s 0.6274 -0.0988 -0.3121 -0.5208 0.1726 0.1397 -1.4693 0.1536 1.5065 -1.0295 5 FE1 1s -0.2637 0.3282 1.1682 -1.8052 1.2874 0.4380 -2.2986 -0.6059 2.3311 -0.1451 6 FE1 1s -0.0128 0.0083 0.0759 -0.1618 -0.0350 -0.0187 -0.0266 -0.0036 -0.0107 -0.0604 7 FE1 2px -0.0016 -0.0183 0.0035 -0.0002 -0.0115 0.0062 -0.0031 -0.0061 0.0027 0.0032 8 FE1 2px -0.0183 -0.2214 0.0409 -0.0036 -0.1499 0.0804 -0.0697 -0.1039 0.0735 0.0922 9 FE1 2px 0.0279 0.3105 -0.0586 0.0044 0.2956 -0.1462 0.1401 0.1845 -0.1552 -0.1612 10 FE1 2px -0.0413 -0.3818 0.0716 0.0065 -1.4315 0.3551 -0.6281 -0.0287 0.9072 0.3564 11 FE1 2px 0.0126 0.0328 -0.0024 0.0044 0.1225 0.1443 -0.0634 -0.1518 0.0989 0.2175 12 FE1 2pz 0.0055 -0.0026 -0.0171 0.0035 -0.0010 -0.0003 0.0001 0.0010 -0.0062 0.0017 13 FE1 2pz 0.0767 -0.0335 -0.2133 0.0443 -0.0107 -0.0044 0.0067 0.0218 -0.1102 0.0171 14 FE1 2pz -0.0975 0.0498 0.3137 -0.0803 0.0341 0.0149 -0.0552 -0.0427 0.2753 -0.0595 15 FE1 2pz 0.1190 -0.1554 -0.8041 0.6806 -0.3872 -0.1966 1.5448 0.1178 -1.9547 0.8705 16 FE1 2pz 0.0296 -0.0632 -0.2807 0.6359 -0.1289 -0.0371 0.3156 0.1274 -0.4092 0.1785 17 FE1 3d0 0.0037 -0.0116 -0.0452 0.0312 -0.0500 -0.0203 0.1087 0.0072 -0.0980 0.0204 18 FE1 3d0 -0.0101 0.0464 0.1767 -0.1720 0.1937 0.0841 -0.5091 -0.0295 0.4626 -0.1461 19 FE1 3d0 -0.0315 -0.0118 0.2117 -0.0443 -0.4329 -0.1421 0.5907 0.0287 -0.3193 -0.0879 20 FE1 3d1+ -0.0040 -0.0210 -0.0013 0.0012 -0.2007 -0.0214 -0.0472 0.0155 0.0561 0.0287 21 FE1 3d1+ 0.0165 0.0551 -0.0025 -0.0058 0.8056 0.1174 0.2243 -0.1956 -0.2909 -0.0575 22 FE1 3d1+ 0.0441 0.0167 -0.0653 -0.0264 -0.2368 -0.2015 0.0915 0.0644 -0.2197 0.1684 23 FE1 3d2+ 0.0019 -0.0375 0.0017 -0.0051 0.1540 0.0166 0.0129 0.0106 0.0022 0.0491 24 FE1 3d2+ -0.0123 0.0986 0.0026 0.0186 -0.6110 -0.1026 -0.0780 0.0293 0.0402 -0.2197 25 FE1 3d2+ 0.0609 -0.0625 -0.0443 -0.0434 0.7308 0.7783 -0.1536 -0.0786 0.3853 0.8591 26 FE1 4f0 0.0754 -0.0138 -0.0950 0.1174 0.0193 0.0074 -0.0305 0.0026 0.0098 0.0236 27 FE1 4f1+ 0.0027 -0.0604 0.0227 0.0049 -0.0866 -0.0099 -0.0200 0.0704 0.0343 -0.0417 28 FE1 4f2+ -0.0773 -0.8179 0.1302 -0.0197 0.1418 -0.0148 0.0324 -0.0382 -0.0590 -0.0141 29 FE1 4f3+ -0.8055 0.0206 -0.4815 0.0471 0.0318 0.0113 -0.0411 -0.0062 0.0751 -0.0140 30 FE2 1s 0.0247 -0.0271 -0.1865 -0.4026 -0.0269 -0.0127 0.1428 0.0001 -0.0761 0.0973 31 FE2 1s 0.1041 -0.1180 -0.8133 -1.7741 -0.1293 -0.0635 0.7376 0.0037 -0.4250 0.5338 32 FE2 1s -0.0817 0.1092 0.7565 1.6870 0.1517 0.0783 -0.8960 -0.0237 0.6866 -0.7738 33 FE2 1s -0.1032 -0.0228 -0.3387 -0.8261 -0.0655 -0.0570 0.8420 0.1737 -1.5791 1.4748 34 FE2 1s 0.2238 -0.2949 -1.0048 2.2963 -1.1302 -0.3867 1.9339 0.4617 -2.2534 0.2789 35 FE2 1s 0.0148 -0.0110 -0.0890 0.0849 -0.0014 0.0049 0.1225 0.0133 -0.0044 0.0048 36 FE2 2px -0.0044 -0.0199 0.0039 -0.0006 0.0094 -0.0105 0.0016 -0.0027 -0.0028 -0.0010 37 FE2 2px -0.0542 -0.2441 0.0479 -0.0077 0.1196 -0.1932 0.0186 -0.0509 -0.0324 -0.0168 38 FE2 2px 0.0703 0.3170 -0.0617 0.0110 -0.2061 0.3685 -0.0399 0.0497 0.0673 0.0605 39 FE2 2px -0.0585 -0.1668 0.0342 -0.0133 0.4466 -1.7359 0.2584 0.9601 -0.3105 -0.7440 40 FE2 2px -0.0034 0.0138 -0.0003 0.0063 0.0101 -0.0575 0.0739 -0.1143 -0.0790 -0.0576 41 FE2 2pz 0.0103 -0.0053 -0.0181 0.0438 -0.0017 -0.0007 0.0067 -0.0002 -0.0019 0.0024 42 FE2 2pz 0.1235 -0.0636 -0.2197 0.5410 -0.0193 -0.0079 0.1223 -0.0038 -0.0274 0.0484 43 FE2 2pz -0.1619 0.0861 0.2941 -0.7651 0.0411 0.0182 -0.2458 0.0010 0.1130 -0.1355 44 FE2 2pz 0.0999 -0.1364 -0.5349 1.6995 -0.2113 -0.1242 0.8441 0.1874 -1.9218 1.2702 45 FE2 2pz 0.0540 -0.0678 -0.2904 0.3280 -0.3006 -0.1013 0.6365 0.1039 -0.5060 -0.0290 46 FE2 3d0 -0.0063 0.0151 0.0678 -0.0908 0.0109 0.0059 -0.0031 -0.0146 0.1074 -0.0523 47 FE2 3d0 0.0080 -0.0481 -0.2291 0.2778 -0.0579 -0.0290 0.0539 0.0673 -0.5223 0.2356 48 FE2 3d0 0.0554 0.0159 0.0861 0.3019 0.1144 0.0162 0.2637 -0.1706 0.5642 0.1615 49 FE2 3d1+ 0.0022 -0.0020 -0.0004 -0.0018 -0.0234 0.2490 0.0160 -0.0566 -0.0221 -0.0062 50 FE2 3d1+ -0.0041 0.0365 -0.0035 0.0082 0.0522 -1.0075 -0.0612 0.4039 0.1074 -0.0624 51 FE2 3d1+ 0.0381 0.0618 -0.0519 -0.0248 0.1795 0.4806 0.2215 0.3698 -0.3477 -0.6724 52 FE2 3d2+ -0.0130 -0.0560 0.0114 -0.0022 -0.0444 0.1252 0.0103 0.0139 -0.0080 0.0378 53 FE2 3d2+ 0.0380 0.1690 -0.0367 0.0066 0.1272 -0.5375 -0.0432 0.0577 0.0474 -0.1882 54 FE2 3d2+ -0.0435 -0.0610 0.0449 0.0127 0.2041 0.2786 0.2433 0.4155 -0.2066 0.3527 55 FE2 4f0 0.3126 -0.1688 -0.6435 0.1790 -0.0222 -0.0078 0.0438 -0.0042 -0.0020 -0.0113 56 FE2 4f1+ -0.0079 0.0819 -0.0096 -0.0026 -0.0018 -0.0606 0.0010 0.0843 0.0066 -0.0506 57 FE2 4f2+ 0.0875 0.3230 -0.0619 0.0113 0.0398 -0.1024 0.0081 0.0885 0.0024 -0.0199 58 FE2 4f3+ 0.1455 -0.0280 0.0616 0.0504 -0.0080 -0.0043 0.0155 0.0042 -0.0492 0.0379 59 H1 1s -0.0049 -0.0260 0.0024 -0.0116 0.0392 -0.0222 0.4973 -0.8334 0.2330 -0.4599 60 H1 1s -0.0048 0.0951 -0.0107 -0.0323 -0.1259 -0.3210 0.2208 -0.7913 -0.0269 1.0482 61 H23 1s -0.0027 0.0254 -0.0089 -0.0165 -0.0857 -0.0120 1.0412 0.6502 0.8782 0.4601 62 H23 1s -0.0813 -0.0727 0.0533 -0.0817 0.0628 0.2646 0.6808 0.6740 -0.0012 -1.2515 63 O1 1s -0.0131 -0.1043 -0.0244 -0.0227 0.3323 0.6027 0.0968 -0.0426 -0.3990 -0.2197 64 O1 1s -0.0623 -0.0442 -0.0352 -0.0422 0.4806 0.9713 0.2018 -0.0984 -0.7436 -0.5458 65 O1 2px 0.0051 -0.0312 -0.0269 -0.0275 0.0071 0.0084 0.1767 -0.3698 -0.0207 0.1646 66 O1 2px 0.0322 0.0356 0.0537 0.0933 -0.2378 -0.2894 -0.7911 1.4827 0.1129 -0.4035 67 O1 2px -0.0295 0.0406 0.0334 0.1189 -0.3753 -0.2582 -0.0156 0.3803 -0.0823 -0.4045 68 O1 2pz 0.0215 -0.0362 -0.0599 0.0599 -0.1239 0.1617 -0.0960 -0.1293 0.2410 -0.0100 69 O1 2pz -0.0718 0.1138 0.0701 -0.1054 0.5531 -0.6892 0.4668 0.4365 -0.9430 0.0508 70 O1 2pz -0.0371 -0.0601 -0.0075 0.2284 -0.1238 -0.6841 0.6410 0.1141 -0.5579 -0.3333 71 O1 3d0 0.0171 -0.0068 0.0171 0.0837 0.0651 0.0464 0.1733 -0.3552 0.0324 -0.0891 72 O1 3d1+ -0.0226 -0.0607 -0.1214 -0.0182 -0.3890 0.3332 -0.1541 -0.0492 0.1831 -0.0400 73 O1 3d2+ 0.0411 -0.1261 -0.0454 -0.0824 0.1356 0.2481 -0.2423 0.4645 -0.1695 0.0791 74 O23 1s -0.0130 0.0536 -0.0814 -0.0191 -0.5702 -0.6770 -0.3958 0.1076 -0.1335 -0.1251 75 O23 1s -0.1500 0.0009 -0.0633 -0.0556 -0.8854 -1.1018 -0.6745 0.2216 -0.1934 -0.1539 76 O23 2px -0.0273 -0.0999 0.0498 0.0158 -0.0816 -0.1011 -0.2142 -0.0791 -0.1076 -0.1287 77 O23 2px 0.0050 0.2291 -0.0981 -0.0641 0.1090 0.1492 0.7908 0.3541 0.4175 0.3079 78 O23 2px 0.0242 0.0421 -0.0540 -0.1425 0.2300 0.4267 0.0914 0.3729 -0.1287 -0.0233 79 O23 2py 0.0008 0.0424 0.0413 0.0485 0.1252 0.1070 -0.2792 -0.3236 -0.1223 0.3881 80 O23 2py -0.1154 -0.1044 -0.0570 -0.1487 -0.5902 -0.5655 1.1171 1.2587 0.6276 -1.2247 81 O23 2py 0.0209 0.0256 -0.0567 -0.1853 -0.4483 -0.5099 -0.0123 0.0894 0.0963 -0.6066 82 O23 2pz 0.0634 0.0013 -0.1466 0.1168 0.1926 -0.1241 0.0048 0.0841 0.2197 -0.1419 83 O23 2pz -0.2079 -0.0593 0.2301 -0.1953 -0.8200 0.5480 0.1633 -0.2866 -0.8566 0.7038 84 O23 2pz 0.1080 -0.0621 -0.1860 0.3787 -0.7350 0.4143 0.7743 0.1361 -0.5158 0.3572 85 O23 3d2- 0.1409 0.2183 -0.1658 -0.1239 -0.0399 -0.1147 -0.5279 -0.3757 -0.4067 -0.1009 86 O23 3d1- -0.0185 -0.0255 0.2470 0.0449 -0.5074 0.3395 0.1134 -0.0496 -0.1556 0.2243 87 O23 3d0 0.0345 -0.0011 0.0394 0.1726 -0.0609 -0.0525 0.2983 0.2805 0.3314 0.1426 88 O23 3d1+ -0.0084 0.0404 0.1197 0.0162 -0.0064 0.0163 0.1075 0.0116 -0.1339 0.0926 89 O23 3d2+ -0.0261 0.2098 0.0396 0.0770 0.1335 0.2501 0.3615 0.0915 0.1305 0.0793 90 N12 1s 0.0053 0.0098 0.0049 -0.0085 0.0221 0.0185 -0.0173 -0.0003 0.0029 0.0119 91 N12 2px 0.0197 -0.0365 -0.0267 0.0054 -0.0475 0.0249 -0.1508 -0.0147 0.2563 0.1775 92 N12 2px 0.0767 0.0085 -0.0827 0.0223 -0.0485 -0.1186 0.1262 0.0497 -0.1348 -0.1390 93 N12 2py 0.0360 -0.0439 -0.0511 0.0099 -0.0359 -0.0333 -0.0966 -0.0083 0.0862 -0.1854 94 N12 2py 0.1714 -0.0948 -0.1747 0.0051 -0.0807 0.1345 0.1144 0.0510 -0.0878 0.1888 95 N12 2pz 0.0309 -0.0334 -0.0464 0.0068 -0.0497 -0.0336 0.1991 -0.0381 -0.2395 0.1042 96 N12 2pz 0.1171 -0.0582 -0.1530 -0.0376 -0.0288 0.0729 -0.0743 0.0281 0.0138 -0.0834 97 N3 1s -0.0008 -0.0064 0.0078 -0.0040 -0.0048 -0.0111 -0.0250 -0.0077 0.0150 0.0023 98 N3 2px -0.0080 -0.0212 0.0167 -0.0032 -0.1292 -0.0591 0.0703 0.0713 -0.1008 -0.1610 99 N3 2px -0.0581 -0.0065 0.0701 -0.0265 0.0502 0.0914 -0.0814 0.0410 0.1408 -0.0454 100 N3 2pz 0.0385 0.0376 -0.0538 0.0057 0.0770 0.0310 0.0508 0.0602 -0.0132 -0.0505 101 N3 2pz 0.0810 0.0100 -0.0838 -0.0316 0.0881 -0.0655 -0.0885 -0.0131 0.0056 -0.0479 102 N45 1s 0.0035 0.0065 -0.0080 -0.0098 0.0118 0.0170 0.0044 0.0063 -0.0074 0.0182 103 N45 2px -0.0100 -0.0208 0.0099 -0.0378 0.0039 -0.1022 0.0166 0.1311 -0.0762 0.0741 104 N45 2px 0.0065 0.0517 0.0141 -0.2984 -0.0204 0.1963 0.0187 -0.0039 0.0776 -0.2260 105 N45 2py -0.0154 -0.0316 0.0158 -0.0666 -0.0149 -0.0429 -0.0288 -0.0712 -0.0660 -0.0148 106 N45 2py -0.0391 -0.0214 0.0822 -0.5035 0.1183 -0.0528 0.0509 0.1098 0.2608 0.1001 107 N45 2pz 0.0127 0.0213 -0.0111 0.0704 0.0057 0.0327 0.0057 0.1128 -0.1652 0.0085 108 N45 2pz 0.0367 0.0035 0.0683 0.5059 -0.1054 -0.0095 0.0311 -0.1283 0.2639 0.0933 109 N6 1s -0.0011 -0.0080 -0.0020 -0.0034 -0.0129 -0.0132 -0.0045 -0.0057 -0.0038 -0.0093 110 N6 2px -0.0039 -0.0421 0.0016 0.0378 -0.0077 -0.0763 -0.0108 -0.0142 0.0629 -0.1031 111 N6 2px -0.0011 -0.0386 -0.0159 0.2917 -0.0029 0.0099 0.0655 0.1910 -0.2133 -0.0456 112 N6 2pz -0.0012 -0.0257 0.0001 0.0345 -0.0053 -0.0352 -0.0250 -0.0905 -0.0510 0.1602 113 N6 2pz 0.0263 -0.0121 0.0221 0.2277 0.1299 -0.0046 0.0588 0.0506 0.0644 -0.0246 Orbital 71 72 73 74 75 76 77 78 79 80 Occ. No. 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003 0.0003 1 FE1 1s -0.0288 0.0187 0.0727 0.1677 0.0183 0.0300 -0.0231 -0.0595 0.1364 0.0192 2 FE1 1s -0.1573 0.1010 0.4100 0.9285 0.1063 0.1832 -0.1352 -0.3575 0.8340 0.1178 3 FE1 1s 0.2222 -0.1272 -0.6394 -1.2469 -0.1594 -0.3354 0.1954 0.5504 -1.2632 -0.1924 4 FE1 1s -0.2527 0.3599 1.5192 3.1933 0.5120 1.0195 -0.7670 -1.5817 4.4959 0.3890 5 FE1 1s -1.0517 -0.4474 0.0317 2.3915 -2.0164 0.1023 1.6289 1.0311 0.2262 -0.1188 6 FE1 1s -0.1020 -0.0140 -0.0747 0.5291 -0.1022 0.1347 0.0624 -0.0485 0.1021 -0.0004 7 FE1 2px 0.0003 0.0012 -0.0001 0.0001 0.0013 -0.0003 -0.0032 0.0004 -0.0007 0.0051 8 FE1 2px 0.0114 -0.0452 0.0105 -0.0063 -0.0255 -0.0345 -0.0237 0.0003 -0.0037 -0.1168 9 FE1 2px -0.0633 0.0703 0.0033 0.0124 0.0454 0.0687 0.0484 -0.0212 0.0083 0.2216 10 FE1 2px 1.0490 0.0601 -0.5434 -0.0202 0.1811 -0.2284 0.2573 0.3742 0.0169 -1.0701 11 FE1 2px -0.0893 -0.1531 0.0828 -0.0429 -0.0469 -0.0955 0.2628 -0.0115 0.0411 -0.5180 12 FE1 2pz 0.0019 -0.0001 -0.0011 -0.0033 -0.0001 -0.0010 0.0007 -0.0001 0.0034 0.0009 13 FE1 2pz 0.0379 0.0093 -0.0195 -0.1248 0.0385 0.0274 -0.0194 0.0272 -0.0369 -0.0166 14 FE1 2pz -0.0898 -0.0156 0.0740 0.2698 -0.0661 -0.0063 0.0325 -0.0762 0.1087 0.0444 15 FE1 2pz 0.9235 0.0609 -0.6414 -1.9834 0.1030 -0.9063 0.0408 0.7064 -1.3627 -0.3156 16 FE1 2pz 0.5231 0.1632 0.3939 -0.8554 0.4786 -0.4180 -0.3772 -0.2180 0.0575 0.0182 17 FE1 3d0 0.0115 0.0014 -0.0615 -0.0088 0.0034 -0.0099 -0.0051 -0.0010 0.0013 -0.0045 18 FE1 3d0 -0.1291 -0.0169 0.1972 0.1209 -0.0078 0.0696 0.0104 -0.0111 0.0234 0.0161 19 FE1 3d0 -0.3100 -0.0567 -0.3181 0.8702 -0.0983 0.7018 0.0295 -0.3255 0.1264 0.1825 20 FE1 3d1+ 0.0700 -0.0285 -0.0409 -0.0061 -0.0767 0.0037 0.0449 0.0252 0.0182 0.0361 21 FE1 3d1+ -0.4089 0.1159 0.2172 0.0307 0.2849 -0.0127 -0.2964 -0.1141 -0.0767 -0.1981 22 FE1 3d1+ -0.3195 -0.2513 0.0068 -0.0317 -1.0985 0.2374 0.2704 -0.5399 0.1073 0.5698 23 FE1 3d2+ 0.0184 0.0075 -0.0472 0.0098 -0.0378 0.0148 -0.0506 -0.0034 0.0046 -0.0261 24 FE1 3d2+ 0.0230 -0.0372 0.1379 -0.0436 0.1696 -0.0580 0.2543 0.0332 -0.0149 0.1432 25 FE1 3d2+ 0.5264 0.0108 -0.6584 0.1102 -0.8037 0.0851 -0.3598 -0.0623 0.0503 -0.1613 26 FE1 4f0 0.0531 0.0116 0.0812 -0.0430 0.0120 -0.0169 -0.0081 -0.0154 0.0432 0.0091 27 FE1 4f1+ 0.0644 -0.0020 -0.0167 -0.0032 0.0217 -0.0096 0.0092 0.0163 -0.0053 -0.0123 28 FE1 4f2+ -0.0940 0.0178 0.0549 -0.0047 -0.0103 0.0016 0.0029 -0.0037 0.0053 -0.0168 29 FE1 4f3+ -0.0082 -0.0004 0.0428 0.0024 0.0020 0.0137 0.0019 -0.0119 0.0068 0.0100 30 FE2 1s 0.1444 0.0232 0.1049 -0.1696 0.0247 -0.0757 -0.0170 -0.0162 0.1175 0.0107 31 FE2 1s 0.7975 0.1303 0.5896 -0.9466 0.1377 -0.4150 -0.0984 -0.0976 0.7231 0.0659 32 FE2 1s -1.1728 -0.1996 -0.9022 1.3273 -0.1851 0.4945 0.1390 0.1459 -1.0682 -0.0984 33 FE2 1s 2.5216 0.4764 2.0717 -3.1777 0.7900 -1.0304 -0.6722 -0.6706 3.8941 0.1566 34 FE2 1s 0.6070 0.1604 -0.5594 -2.6102 1.3732 0.2950 -0.9149 -0.2224 -3.5019 0.0399 35 FE2 1s 0.0497 0.0208 -0.0295 -0.5129 0.1364 -0.1334 -0.1018 0.0650 -0.1112 -0.0127 36 FE2 2px -0.0034 -0.0009 0.0021 -0.0002 -0.0021 0.0000 -0.0023 0.0029 0.0011 -0.0080 37 FE2 2px -0.0209 -0.0329 0.0068 -0.0007 -0.0327 0.0138 -0.0695 -0.0933 -0.0252 0.1536 38 FE2 2px 0.0449 0.0912 -0.0312 0.0064 0.0900 -0.0245 0.1425 0.1703 0.0457 -0.3055 39 FE2 2px -0.0993 -0.8333 0.2806 -0.0845 -0.5307 0.1331 -0.1331 -0.6022 -0.0938 1.3390 40 FE2 2px 0.0208 0.0645 -0.1008 0.0182 0.1861 0.0854 0.0269 -0.4461 -0.1362 0.7448 41 FE2 2pz 0.0032 0.0004 0.0016 -0.0033 0.0000 0.0005 0.0002 0.0008 -0.0019 -0.0001 42 FE2 2pz 0.0631 0.0089 0.0239 -0.1106 0.0080 -0.0877 -0.0017 0.0011 -0.0072 0.0049 43 FE2 2pz -0.1891 -0.0309 -0.1061 0.2654 -0.0191 0.1469 0.0066 -0.0014 -0.0073 -0.0143 44 FE2 2pz 1.9455 0.3521 1.1890 -2.2940 0.3321 -0.3371 -0.2257 0.0459 0.4985 -0.0212 45 FE2 2pz -0.0015 0.0293 -0.4412 -1.1527 0.4130 0.1572 -0.2878 0.1245 -0.9599 -0.0556 46 FE2 3d0 -0.0852 -0.0199 -0.0662 -0.0067 0.0084 -0.0147 -0.0016 -0.0067 0.0164 0.0024 47 FE2 3d0 0.3668 0.0811 0.2273 -0.0607 -0.0226 0.0420 -0.0054 0.0493 -0.0665 -0.0190 48 FE2 3d0 0.0272 -0.1368 -0.0583 -1.6982 0.2171 -0.2510 0.0846 -0.0234 0.0002 -0.0614 49 FE2 3d1+ -0.0194 0.0505 -0.0043 -0.0078 -0.0373 0.0042 -0.0192 -0.0367 -0.0072 0.0349 50 FE2 3d1+ 0.1400 -0.2544 0.0061 0.0166 0.1279 -0.0151 0.1842 0.1561 0.0501 -0.2008 51 FE2 3d1+ -0.1024 -0.0599 0.1182 -0.1794 -1.4343 0.1246 -0.4295 -0.1082 0.0561 1.1289 52 FE2 3d2+ -0.0330 -0.0708 0.0283 0.0165 0.0565 -0.0038 -0.0350 0.0158 -0.0083 0.0104 53 FE2 3d2+ 0.1650 0.2164 -0.1110 -0.0698 -0.2414 0.0147 0.1885 -0.0238 0.0493 -0.0488 54 FE2 3d2+ -0.5452 -1.1210 0.4601 0.1843 0.7309 -0.0359 -0.4970 -0.3307 -0.1664 -0.1597 55 FE2 4f0 -0.0356 -0.0123 -0.0718 -0.0474 0.0066 -0.0107 0.0017 0.0144 -0.0425 -0.0083 56 FE2 4f1+ 0.0317 -0.0217 -0.0035 -0.0094 -0.0361 0.0000 0.0106 -0.0017 0.0023 0.0098 57 FE2 4f2+ 0.0086 -0.0842 0.0125 -0.0013 -0.0246 -0.0002 -0.0054 -0.0037 0.0027 0.0028 58 FE2 4f3+ 0.0583 0.0122 0.0538 -0.0135 -0.0063 0.0067 0.0044 0.0006 -0.0040 0.0026 59 H1 1s 0.3927 -0.4302 0.2440 0.1027 -0.1778 0.2464 -0.2194 0.1196 -0.1674 -0.1260 60 H1 1s -1.3290 0.6021 -0.3634 0.3685 -0.2899 -1.2642 -0.3891 -0.0607 -0.8542 0.2898 61 H23 1s -0.1548 0.5684 0.3659 0.1677 -0.0147 0.5615 0.2844 0.1298 -0.3183 0.0391 62 H23 1s 0.4751 -0.8437 -1.5194 0.7370 -0.2345 -2.4026 0.9238 0.6688 -1.3413 -0.2873 63 O1 1s -0.3931 0.1214 -0.4579 -0.1140 0.4441 0.3866 0.3789 -0.1007 0.0194 -0.2818 64 O1 1s -0.6837 0.2378 -0.8984 -0.1671 0.9108 0.7849 0.9349 -0.1442 0.0272 -0.6761 65 O1 2px -0.3447 0.1130 -0.0738 0.1220 -0.0745 -0.2528 -0.1765 -0.0050 -0.1504 -0.0110 66 O1 2px 1.2248 -0.2318 0.4148 -0.4973 0.2408 0.8082 0.6367 -0.0499 0.8745 0.1341 67 O1 2px 0.3461 0.3668 0.3837 -0.1311 0.2589 0.1003 0.0806 -0.1010 1.4988 -0.1588 68 O1 2pz 0.0945 0.1247 -0.1594 -0.0940 0.1470 -0.0106 -0.0016 -0.0249 -0.0425 0.2205 69 O1 2pz -0.2208 -0.3756 0.5159 0.0438 -0.4547 -0.0046 -0.0381 0.0480 0.1000 -0.5835 70 O1 2pz 0.0582 0.0548 -0.1741 -0.3689 1.4709 0.1768 -0.3835 -0.6325 -0.7029 2.1101 71 O1 3d0 0.0218 -0.0047 0.1232 0.0188 -0.0605 0.0419 -0.0710 0.0894 -0.1075 0.0007 72 O1 3d1+ -0.0935 -0.0334 -0.0051 0.2317 -0.0413 0.0444 0.0440 0.0159 0.0482 -0.1021 73 O1 3d2+ -0.1816 0.1724 -0.1661 -0.0648 0.0637 -0.0126 0.0499 0.0336 -0.0707 0.0222 74 O23 1s -0.4000 -0.3804 -0.8624 -0.3355 -0.1949 0.5427 -0.5331 0.1157 -0.0504 0.0172 75 O23 1s -0.8430 -0.7085 -1.6432 -0.5402 -0.4633 1.0697 -1.2355 0.2791 -0.2177 0.0918 76 O23 2px -0.0321 0.3446 0.2874 -0.1677 -0.1539 0.2004 -0.2469 0.2995 0.1656 0.0376 77 O23 2px -0.0919 -0.8607 -1.0585 0.5786 0.3248 -0.6770 0.8396 -0.6814 -0.8732 -0.2147 78 O23 2px -0.4021 0.2851 -0.2839 0.1906 -0.4935 -0.0288 -0.2827 1.7652 -1.0666 -0.6368 79 O23 2py -0.0861 -0.0163 0.3396 -0.1619 0.1308 0.4294 -0.1535 -0.3475 0.1633 0.0180 80 O23 2py 0.1286 -0.0270 -1.4766 0.6415 -0.5173 -1.3957 0.7011 1.3475 -1.1386 -0.0893 81 O23 2py -0.1695 -0.0435 -0.6465 0.0367 -0.2269 -0.1387 1.0648 0.2656 -2.4193 -0.0332 82 O23 2pz -0.3252 -0.2044 0.0905 -0.2373 -0.0254 -0.0399 -0.0339 -0.0402 0.0227 -0.1816 83 O23 2pz 1.2470 0.6309 -0.2650 0.2312 0.1153 -0.0438 0.1527 0.2784 -0.1013 0.4357 84 O23 2pz -0.0986 -0.1432 -0.2824 -1.0863 -0.4939 0.0614 -0.3080 -0.0664 -0.3625 -1.7057 85 O23 3d2- -0.1195 -0.1526 -0.2233 -0.0885 0.0152 -0.0351 0.0057 0.0012 -0.1152 -0.0816 86 O23 3d1- 0.1899 -0.0335 0.0590 -0.4175 0.0844 -0.1515 0.0330 0.0953 -0.0516 -0.1330 87 O23 3d0 0.0818 0.0370 0.1142 0.0364 -0.0532 0.0943 0.1539 0.0056 -0.2285 0.0028 88 O23 3d1+ 0.1127 0.0182 -0.0011 -0.2500 -0.1134 -0.0570 0.0057 0.0299 -0.0130 -0.0022 89 O23 3d2+ -0.0965 0.2875 0.1775 0.0594 0.0737 0.0364 0.0822 -0.0033 0.0823 -0.0563 90 N12 1s -0.0091 -0.0047 0.0013 0.0184 -0.0132 0.0023 0.0099 0.0060 -0.0410 0.0242 91 N12 2px 0.2792 0.0127 -0.1290 0.0100 -0.1298 -0.0553 -0.4502 0.0873 -0.0305 -0.2328 92 N12 2px 0.0651 0.1725 0.0493 0.1423 0.3084 -0.0144 -0.5083 0.2198 0.0954 -0.4994 93 N12 2py -0.1248 0.0417 0.3867 -0.1004 0.1659 -0.2041 0.2353 -0.1106 -0.1787 0.1067 94 N12 2py 0.2257 0.0603 -0.1176 0.2396 -0.1091 0.0652 -0.0537 -0.3846 0.0871 0.1904 95 N12 2pz -0.0859 -0.0902 -0.2384 0.0089 -0.1768 0.2195 0.1799 0.0908 0.1830 0.0586 96 N12 2pz -0.0022 -0.0052 -0.1847 -0.1226 0.2699 0.0657 -0.1477 0.2145 0.1210 -0.0267 97 N3 1s 0.0089 -0.0082 0.0060 0.0019 -0.0232 -0.0100 0.0227 0.0176 -0.0129 -0.0192 98 N3 2px 0.0217 0.1102 -0.0585 0.0470 0.2860 0.0374 -0.3162 -0.2007 -0.1661 -0.1676 99 N3 2px 0.0785 0.1380 -0.1634 -0.0751 0.1268 -0.0191 -0.3247 -0.1065 -0.2094 -0.1716 100 N3 2pz 0.0643 0.0735 -0.0461 0.0146 0.1545 0.0020 -0.2086 -0.0425 -0.0998 -0.0981 101 N3 2pz -0.0942 -0.0357 0.0269 -0.0878 -0.0846 0.0188 0.0189 -0.2810 0.0125 0.0227 102 N45 1s -0.0023 -0.0114 0.0003 -0.0273 0.0019 -0.0136 0.0027 -0.0046 -0.0625 -0.0317 103 N45 2px -0.0306 -0.3126 0.2297 0.1149 -0.0469 -0.0493 -0.3404 0.1883 -0.1454 0.2737 104 N45 2px -0.0083 0.0749 0.0688 -0.2606 -0.4115 -0.0891 -0.3264 0.2134 0.0961 0.7019 105 N45 2py 0.2030 0.3128 0.0532 0.0854 -0.1796 -0.0137 0.2291 -0.3695 -0.1761 -0.2407 106 N45 2py -0.1811 -0.3771 0.1784 -0.3457 0.2124 -0.1995 0.0030 -0.5183 0.0994 -0.3560 107 N45 2pz 0.1616 0.0288 0.2404 0.0448 -0.3208 -0.0793 -0.0809 -0.3221 -0.2305 -0.0354 108 N45 2pz 0.0001 -0.0022 0.0704 -0.2768 0.2790 -0.1236 0.1295 -0.3836 -0.3872 -0.1863 109 N6 1s 0.0080 0.0070 -0.0016 -0.0153 -0.0045 -0.0059 0.0051 0.0004 -0.0307 0.0264 110 N6 2px -0.0597 0.0621 -0.0975 -0.1392 -0.1361 0.0006 -0.0245 -0.1763 0.0663 -0.0509 111 N6 2px -0.1183 -0.2132 0.1183 0.1774 -0.1257 0.0684 -0.2009 -0.1775 -0.1745 0.0556 112 N6 2pz 0.1195 0.0358 0.0548 0.1220 0.2784 -0.0101 0.1381 0.2536 -0.0340 0.0024 113 N6 2pz 0.0183 -0.0740 0.0396 -0.1101 -0.1213 -0.0097 -0.0614 0.1991 -0.0890 0.1742 Orbital 81 82 83 84 85 86 87 88 89 90 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 1 FE1 1s -0.1085 0.0260 -0.0248 0.0506 -0.0097 -0.0044 0.0512 0.0260 0.0091 0.0044 2 FE1 1s -0.6791 0.1643 -0.1560 0.3218 -0.0678 -0.0272 0.3713 0.2305 0.0636 -0.0661 3 FE1 1s 1.1339 -0.2973 0.2969 -0.5756 0.0878 0.0594 -0.5912 -0.3406 -0.1729 0.0929 4 FE1 1s -1.9025 0.1353 0.2512 0.0145 0.0688 0.3447 0.5088 1.6535 1.3776 0.4462 5 FE1 1s 4.0791 -0.0177 -0.7273 1.6502 2.7129 -3.3881 -5.9020 -15.7508 -0.6105 0.8129 6 FE1 1s -0.1097 0.0239 0.0491 0.0037 0.1528 -0.1970 -0.1294 -0.7784 0.7611 -0.3882 7 FE1 2px -0.0010 0.0005 -0.0070 -0.0058 -0.0063 0.0004 -0.0027 -0.0038 -0.0018 -0.0009 8 FE1 2px 0.0246 -0.0118 0.1831 0.1298 0.0465 -0.0138 0.0197 0.0129 0.0076 0.0008 9 FE1 2px -0.0516 0.0307 -0.4209 -0.2938 -0.0973 0.0262 -0.0541 -0.0274 -0.0221 -0.0034 10 FE1 2px 0.1063 -0.6480 1.8705 1.4230 0.4298 -0.4184 0.3288 0.2015 0.1929 -0.0892 11 FE1 2px 0.1195 -0.0497 0.5644 0.3482 -0.0088 -0.5852 0.0151 0.1783 0.0926 0.0058 12 FE1 2pz -0.0010 0.0010 -0.0012 0.0016 0.0050 -0.0039 -0.0066 -0.0229 0.0257 0.0609 13 FE1 2pz 0.1008 -0.0504 0.0632 -0.0924 -0.0414 0.0367 0.0183 0.1018 -0.0730 -0.0436 14 FE1 2pz -0.2826 0.1337 -0.1694 0.2551 0.0902 -0.0955 -0.0050 -0.2611 0.2153 0.1503 15 FE1 2pz 2.1572 -0.6352 0.5288 -0.8418 -0.6741 0.3590 0.1079 1.4837 -2.9591 -0.8666 16 FE1 2pz -0.4341 -0.0985 0.2200 -0.5233 -0.6025 0.8990 0.8287 3.9692 -0.9811 1.2482 17 FE1 3d0 -0.0049 -0.0004 -0.0020 0.0099 -0.0095 -0.0126 0.0719 -0.0045 0.0293 0.0059 18 FE1 3d0 -0.0408 0.0025 0.0531 -0.0707 0.0818 0.0688 -0.4327 -0.0044 -0.1024 -0.0495 19 FE1 3d0 -1.5236 0.3369 -0.5366 0.3672 -0.3375 -0.3763 3.4484 0.2411 3.3710 0.7205 20 FE1 3d1+ -0.0015 -0.0062 -0.0137 -0.0125 0.0349 0.0186 0.0094 0.0077 -0.0049 0.0000 21 FE1 3d1+ 0.0012 0.0560 0.0561 0.0341 -0.2221 -0.0537 -0.0232 -0.0506 0.0283 -0.0120 22 FE1 3d1+ 0.1650 0.6767 -1.8294 -1.1095 1.8614 0.0482 -0.0831 0.4103 -0.2523 -0.1834 23 FE1 3d2+ -0.0037 0.0033 -0.0299 -0.0076 0.0695 0.0274 0.0155 0.0053 -0.0056 -0.0027 24 FE1 3d2+ -0.0011 -0.0304 0.1487 0.0442 -0.3882 -0.1724 -0.1112 -0.0262 0.0301 0.0291 25 FE1 3d2+ 0.2875 0.0067 0.0647 0.2434 2.5440 0.8609 0.8364 0.2962 -0.1584 -0.2505 26 FE1 4f0 -0.0268 0.0174 -0.0290 0.0455 -0.0005 0.0041 -0.0179 0.0123 -0.0223 0.0153 27 FE1 4f1+ 0.0041 -0.0073 0.0452 0.0292 -0.0060 0.0054 0.0106 -0.0036 0.0037 -0.0052 28 FE1 4f2+ -0.0074 0.0026 -0.0616 -0.0377 -0.0026 -0.0036 -0.0128 0.0018 -0.0041 -0.0006 29 FE1 4f3+ -0.0587 0.0266 -0.0375 0.0545 0.0021 -0.0113 0.0190 -0.0220 0.0138 0.0035 30 FE2 1s 0.0378 0.0079 -0.0386 0.0542 0.0003 -0.0154 0.0068 -0.0389 -0.0196 0.0085 31 FE2 1s 0.2393 0.0496 -0.2462 0.3481 0.0082 -0.1107 0.0371 -0.3481 -0.1665 -0.0557 32 FE2 1s -0.3915 -0.0966 0.4473 -0.6474 0.0213 0.1806 -0.1079 0.5388 0.3467 0.0745 33 FE2 1s 1.2575 -0.2288 0.0053 0.1736 0.3242 -0.0044 -1.3593 -0.7027 -1.4236 0.2875 34 FE2 1s -4.2650 0.4143 -0.0866 -0.6584 -2.9543 3.1717 6.4232 15.5102 0.6860 0.8403 35 FE2 1s 0.1519 -0.0389 -0.0275 -0.0193 -0.1663 0.2019 0.1434 0.7050 -0.7659 -0.4137 36 FE2 2px -0.0018 -0.0076 0.0007 0.0033 0.0032 -0.0087 0.0008 0.0029 0.0016 -0.0003 37 FE2 2px 0.0389 0.1663 -0.0044 -0.0516 -0.0350 0.0443 -0.0087 -0.0109 -0.0039 -0.0009 38 FE2 2px -0.0826 -0.3836 0.0012 0.1142 0.0835 -0.0982 0.0193 0.0285 0.0117 0.0003 39 FE2 2px 0.2672 1.7937 -0.5011 -0.8551 -0.5442 0.2688 -0.2906 -0.1504 -0.1106 -0.0010 40 FE2 2px 0.0774 0.3536 -0.0859 -0.1866 -0.4698 -0.1886 -0.2138 -0.0460 0.0169 0.0532 41 FE2 2pz 0.0000 -0.0003 0.0020 -0.0025 0.0043 -0.0026 -0.0082 -0.0276 0.0367 -0.0641 42 FE2 2pz 0.0218 0.0195 -0.0669 0.0882 -0.0423 0.0075 0.0637 0.0834 -0.0890 0.0392 43 FE2 2pz -0.0622 -0.0559 0.1877 -0.2576 0.1070 -0.0062 -0.1775 -0.1938 0.2601 -0.1464 44 FE2 2pz 1.3162 0.0364 -0.7466 1.1562 -0.6646 0.1943 0.3618 1.5913 -2.9260 0.8369 45 FE2 2pz -0.4844 0.0679 -0.2306 0.1673 -0.8259 0.6824 1.6539 3.2992 -1.1879 -1.3205 46 FE2 3d0 -0.0220 0.0104 -0.0103 0.0127 0.0056 -0.0224 0.0203 -0.0408 -0.0484 0.0025 47 FE2 3d0 0.2044 -0.0748 0.0570 -0.0749 -0.0468 0.1365 -0.1141 0.2672 0.2274 -0.0246 48 FE2 3d0 0.1208 0.3124 -0.5360 0.8952 0.0058 -1.0923 0.5186 -2.1092 -4.3290 0.3313 49 FE2 3d1+ 0.0073 0.0121 0.0037 -0.0019 0.0116 -0.0336 -0.0040 0.0095 -0.0029 -0.0033 50 FE2 3d1+ -0.0360 -0.0184 -0.0396 -0.0154 -0.0940 0.1481 0.0015 -0.0447 0.0142 0.0213 51 FE2 3d1+ 0.4331 1.8268 -0.1990 -0.5736 0.8385 -1.1515 -0.1865 0.4877 -0.0395 -0.1109 52 FE2 3d2+ -0.0107 -0.0270 -0.0149 -0.0033 -0.0164 0.0718 0.0103 -0.0270 -0.0064 0.0036 53 FE2 3d2+ 0.0531 0.1511 0.0614 0.0051 0.0880 -0.4135 -0.0638 0.1536 0.0350 -0.0170 54 FE2 3d2+ -0.1885 0.0136 -0.1968 -0.1990 -1.0355 2.5678 0.3019 -0.9213 -0.1686 0.1444 55 FE2 4f0 0.0126 -0.0131 0.0290 -0.0441 0.0009 0.0003 -0.0004 0.0000 -0.0237 -0.0124 56 FE2 4f1+ 0.0047 0.0317 0.0013 -0.0079 0.0031 0.0038 0.0007 0.0008 -0.0023 -0.0016 57 FE2 4f2+ 0.0120 0.0572 0.0139 -0.0071 -0.0105 0.0041 -0.0006 -0.0027 0.0000 0.0015 58 FE2 4f3+ 0.0068 0.0149 -0.0408 0.0598 -0.0144 -0.0069 0.0292 0.0013 -0.0167 0.0042 59 H1 1s 0.1547 0.0024 0.1655 -0.0749 0.1520 0.4025 -0.1279 0.0494 0.0281 -0.0266 60 H1 1s 0.1203 0.1794 0.2001 0.0587 -0.2633 -0.2709 -0.1297 -0.0052 0.0715 -0.3537 61 H23 1s 0.2762 -0.2036 0.1256 -0.2799 -0.0842 -0.1014 -0.6138 0.2724 0.1592 0.0964 62 H23 1s -0.1004 -0.0601 -0.3545 -0.1008 0.0642 0.2643 0.0797 -0.1786 -0.1041 -1.2563 63 O1 1s 0.0236 -0.7708 -0.2684 -0.9518 0.0683 -0.3835 -0.1121 0.0308 -0.0519 0.1141 64 O1 1s 0.0798 -1.8323 -0.7065 -2.1924 0.2104 -0.7568 -0.4742 0.1828 -0.0842 0.2337 65 O1 2px 0.0844 -0.0310 0.1095 -0.1291 0.0379 0.1025 -0.0781 0.0238 0.0055 -0.0395 66 O1 2px -0.4621 0.3106 -0.4753 0.8145 -0.2029 -0.5208 0.4896 -0.1485 -0.0617 0.2590 67 O1 2px -0.3282 -0.3221 -0.3156 -0.3074 0.1984 -0.2215 0.1381 0.0585 -0.1759 0.7085 68 O1 2pz -0.1877 -0.1257 0.0965 0.0372 0.0264 0.0388 0.0121 0.0319 0.0620 -0.0063 69 O1 2pz 0.7688 0.5541 -0.4922 -0.2747 -0.1626 -0.1015 -0.0779 -0.1586 -0.2902 0.0302 70 O1 2pz -2.1445 -0.2839 -0.0350 -0.7566 -2.2007 1.9238 1.3600 2.4008 2.8172 0.2746 71 O1 3d0 -0.0244 0.0208 -0.0553 0.0739 -0.0432 -0.0528 0.0037 -0.0121 0.0010 -0.0048 72 O1 3d1+ -0.0736 -0.0453 0.0730 0.0649 0.0392 -0.0424 0.0153 -0.0303 0.0462 0.0008 73 O1 3d2+ -0.0107 0.0084 0.0150 -0.0036 -0.0573 -0.0983 0.0072 -0.0116 0.0064 -0.0289 74 O23 1s 0.5476 0.1183 1.6122 -1.1063 0.1488 0.2824 0.3316 -0.1910 -0.0965 0.2589 75 O23 1s 1.3751 0.3126 3.7743 -2.4623 0.2989 0.7885 0.3576 -0.2303 -0.0859 0.6273 76 O23 2px -0.1132 0.1006 -0.0053 0.1641 -0.0054 0.0685 0.1384 -0.0730 -0.0178 0.0534 77 O23 2px 0.5432 -0.5150 0.1790 -0.9136 0.1381 0.0251 -0.6740 0.3168 0.1024 -0.3327 78 O23 2px -0.3589 -0.7441 -1.3069 -0.2759 1.2987 2.9806 0.6078 -0.6200 -0.2913 -0.9443 79 O23 2py -0.0759 0.0640 -0.1724 0.2441 0.0006 -0.0500 0.1696 -0.0467 -0.0294 0.0321 80 O23 2py 0.6472 -0.3019 1.1502 -1.3546 -0.0743 0.1506 -1.0371 0.3461 0.2126 -0.3260 81 O23 2py 0.3852 0.2001 -0.0285 0.3166 -0.8957 -1.6825 -0.9712 0.3788 0.3172 -1.7954 82 O23 2pz -0.3477 0.2024 -0.0256 -0.1465 0.0261 0.0018 -0.0308 0.1063 0.1117 -0.0187 83 O23 2pz 1.4121 -0.8882 0.2270 0.6230 -0.0776 -0.0292 0.1557 -0.4212 -0.5048 0.0783 84 O23 2pz -3.5182 0.8082 0.5214 -0.7687 1.0690 0.3060 3.4196 7.1610 5.7808 -0.1272 85 O23 3d2- -0.0355 -0.1061 -0.1457 -0.0582 0.0838 0.1228 0.0750 -0.0427 -0.0221 -0.0659 86 O23 3d1- 0.0994 -0.1213 0.0867 0.0721 -0.0985 0.0503 -0.0068 0.0536 -0.0690 0.0082 87 O23 3d0 -0.0071 0.0556 -0.1131 0.1580 0.0084 0.0380 0.0379 -0.0285 -0.0077 -0.0225 88 O23 3d1+ 0.1016 0.0556 -0.0428 -0.0340 0.1658 -0.0797 0.0164 0.1116 -0.0493 -0.0178 89 O23 3d2+ -0.0550 -0.1806 -0.2225 -0.0798 0.0660 0.0837 -0.0246 0.0042 -0.0183 0.0298 90 N12 1s 0.0071 0.0249 -0.0622 0.0072 0.0221 -0.0456 -0.0704 -0.1933 0.0796 0.5798 91 N12 2px 0.0752 0.0468 -0.4357 -0.4258 -0.4475 -0.2180 -0.0208 -0.0519 0.0286 -0.0032 92 N12 2px -0.2659 -0.0161 0.0635 -0.0396 -1.1960 -0.3740 0.3708 0.1743 0.3738 0.1149 93 N12 2py 0.3837 -0.0693 0.0879 -0.0854 0.2872 -0.0333 0.2983 -0.0371 0.0387 0.1036 94 N12 2py 0.0270 0.0300 -0.0151 0.0574 0.8205 0.2525 1.2755 0.6409 0.3851 -0.1948 95 N12 2pz -0.3590 0.0336 0.0985 0.2894 -0.0073 0.1061 -0.5205 -0.0598 -0.2068 0.1412 96 N12 2pz -0.4675 -0.1015 0.5747 0.3045 -0.3864 0.4326 -0.8148 0.5351 -0.3511 -0.7135 97 N3 1s 0.0111 -0.0118 0.0372 0.0420 -0.0032 0.0058 -0.0059 -0.0848 0.0449 0.2432 98 N3 2px -0.0434 0.1146 -0.1038 0.1356 0.2897 -0.0597 -0.2219 -0.0517 0.0257 0.1608 99 N3 2px 0.1581 0.0560 0.0587 0.1245 0.5250 0.0282 -0.4166 -0.1961 -0.2288 -0.2731 100 N3 2pz 0.0270 0.0251 0.0419 0.0984 0.1105 0.0233 -0.0708 -0.1180 -0.0102 0.1800 101 N3 2pz -0.0594 0.1840 -0.3597 -0.2523 0.4341 -0.0475 -0.4685 0.5718 -0.2629 -0.5836 102 N45 1s -0.0443 -0.0195 -0.0115 0.0473 -0.0424 -0.0116 0.0695 0.1933 -0.1184 0.5207 103 N45 2px -0.2530 -0.6154 0.0580 0.0136 0.2144 -0.4115 -0.0021 0.0919 -0.0619 -0.0087 104 N45 2px -0.0740 -0.0567 -0.0092 0.0181 0.4702 -1.0844 -0.1327 -0.2867 -0.3765 -0.0595 105 N45 2py -0.2882 0.0797 0.1889 -0.2188 -0.1418 0.1567 0.0390 -0.1719 -0.0506 0.0703 106 N45 2py -0.2418 0.1042 0.0081 0.0034 -0.3200 0.5709 0.0805 -1.2028 -0.8058 -0.1000 107 N45 2pz -0.3908 -0.2389 0.2361 -0.2118 0.0033 -0.0505 0.0156 -0.3681 -0.2499 -0.1526 108 N45 2pz -0.9089 -0.3711 0.1165 0.0013 -0.3071 -0.0669 0.4914 0.0691 -0.6971 0.6515 109 N6 1s -0.0080 0.0421 -0.0219 -0.0009 -0.0128 0.0375 0.0327 0.1001 -0.0519 0.2870 110 N6 2px 0.1414 -0.2621 -0.0755 0.1943 -0.1177 0.0220 -0.0441 0.0113 0.0653 -0.0078 111 N6 2px 0.0814 -0.0519 0.0025 -0.0468 -0.2791 0.5268 0.0367 0.3948 0.3696 0.0469 112 N6 2pz -0.1551 0.2636 0.0712 -0.2086 0.1540 -0.1254 0.0202 -0.0853 -0.1447 -0.1104 113 N6 2pz -0.3007 0.6020 0.0209 -0.2016 0.2888 -0.3164 0.2597 0.1407 -0.3675 0.3247 Orbital 91 92 93 94 95 96 97 98 99 100 Occ. No. 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s 0.0003 0.0004 -0.0003 0.0074 -0.0096 -0.0008 -0.0043 0.0013 -0.0044 0.0146 2 FE1 1s 0.0336 -0.0260 -0.0277 -0.1446 0.0008 -0.0026 0.0245 -0.0146 0.0414 -0.0503 3 FE1 1s -0.0622 0.0487 0.0540 0.2719 0.0078 0.0123 -0.0632 0.0360 -0.0937 0.1250 4 FE1 1s 0.1914 -0.1001 -0.1592 -0.5553 -0.6551 -0.1024 0.5456 -0.1740 1.0935 -0.4941 5 FE1 1s -1.2059 0.3697 0.8148 5.8021 1.0532 -1.6991 0.7684 -0.8511 -4.6445 0.9404 6 FE1 1s -0.0292 -0.0917 -0.0339 0.0368 0.4181 -0.1235 0.0190 -0.1358 -0.3143 -0.0930 7 FE1 2px -0.0196 0.0171 -0.0214 -0.0065 -0.0025 -0.0504 -0.0179 -0.0320 -0.0094 0.0933 8 FE1 2px -0.0003 -0.0044 0.0137 0.0010 -0.0013 -0.0007 -0.0014 -0.0031 -0.0029 0.0224 9 FE1 2px -0.0158 0.0231 -0.0640 -0.0100 0.0020 -0.0589 -0.0265 -0.0351 0.0005 0.0624 10 FE1 2px -0.2303 -0.1648 0.6588 0.0696 -0.1075 -0.0080 0.1335 0.2088 -0.0455 -0.3063 11 FE1 2px 0.4482 -0.1299 -0.2598 0.0671 0.0660 0.2357 0.0220 0.1243 0.1391 -0.1156 12 FE1 2pz -0.0077 0.0007 -0.0006 0.0314 -0.0561 -0.0098 0.0018 -0.0074 -0.0425 -0.0056 13 FE1 2pz 0.0047 0.0061 0.0002 0.0044 0.0009 0.0082 -0.0124 0.0014 -0.0089 0.0017 14 FE1 2pz -0.0218 -0.0169 0.0010 0.0202 -0.0673 -0.0393 0.0458 -0.0145 -0.0300 -0.0124 15 FE1 2pz 0.2709 0.2334 -0.1074 -0.2442 0.6332 0.2918 -0.4745 0.0447 -0.1821 -0.1553 16 FE1 2pz 0.0824 0.2083 -0.0290 -0.5666 -1.0842 0.6409 -0.6346 0.5401 0.7980 0.3240 17 FE1 3d0 -0.0010 0.0014 0.0038 0.0108 -0.0036 0.0032 0.0020 0.0021 0.0064 0.0019 18 FE1 3d0 0.0012 -0.0021 -0.0185 -0.0448 0.0127 -0.0425 0.0179 -0.0235 -0.0603 -0.0270 19 FE1 3d0 0.0841 -0.4327 0.0303 -0.4984 -0.0900 1.1470 -0.9832 0.5358 1.6937 0.6397 20 FE1 3d1+ 0.0201 -0.0070 -0.0103 0.0006 0.0015 -0.0013 -0.0044 0.0033 0.0024 -0.0060 21 FE1 3d1+ -0.1414 0.0438 0.0579 -0.0009 -0.0161 -0.0016 0.0529 -0.0520 -0.0332 0.0694 22 FE1 3d1+ 0.2233 -0.3916 -0.4569 0.0216 0.1106 -0.3754 0.0266 0.9645 -0.0303 0.4791 23 FE1 3d2+ -0.0138 0.0121 0.0006 -0.0067 0.0011 -0.0083 0.0007 -0.0002 -0.0022 0.0073 24 FE1 3d2+ 0.1018 -0.0555 -0.0158 0.0314 -0.0029 0.0469 -0.0426 -0.0278 0.0310 -0.0735 25 FE1 3d2+ -0.3407 -0.0400 0.2926 -0.0574 0.1192 0.1796 0.6425 1.3097 -0.1899 0.2276 26 FE1 4f0 -0.0017 0.0017 -0.0001 0.0048 -0.0090 -0.0058 0.0049 -0.0011 -0.0044 0.0009 27 FE1 4f1+ -0.0160 -0.0098 0.0181 0.0045 -0.0014 0.0018 0.0063 0.0094 -0.0025 0.0081 28 FE1 4f2+ -0.0008 -0.0097 -0.0065 0.0023 0.0009 -0.0022 -0.0075 0.0054 0.0034 -0.0034 29 FE1 4f3+ -0.0011 -0.0033 0.0011 0.0011 0.0027 0.0027 -0.0037 0.0031 0.0035 0.0052 30 FE2 1s -0.0012 0.0017 0.0001 0.0024 -0.0203 0.0033 -0.0067 0.0064 0.0000 0.0039 31 FE2 1s 0.0009 0.0065 0.0155 0.0843 0.0496 -0.0326 0.0499 -0.0218 -0.0014 -0.0034 32 FE2 1s -0.0016 -0.0143 -0.0307 -0.1669 -0.0904 0.0746 -0.1195 0.0505 -0.0097 0.0141 33 FE2 1s -0.0913 0.1603 0.0613 0.7277 -0.4278 -0.7775 1.0136 -0.3902 -0.5054 -0.3374 34 FE2 1s 0.8973 -0.1769 -0.6484 -4.8613 -2.8054 1.8860 -1.0816 1.1940 4.2284 -0.2878 35 FE2 1s 0.1365 0.0547 -0.0021 -0.3284 0.1642 0.1256 -0.0010 0.0675 0.4038 -0.0566 36 FE2 2px -0.0176 0.0268 -0.0030 -0.0113 0.0011 -0.0316 -0.0209 0.0162 0.0018 -0.0423 37 FE2 2px -0.0011 -0.0090 -0.0080 0.0028 -0.0002 -0.0039 -0.0057 0.0022 -0.0001 -0.0136 38 FE2 2px -0.0173 0.0464 0.0258 -0.0193 0.0011 -0.0313 -0.0136 0.0160 0.0047 -0.0209 39 FE2 2px -0.0132 -0.3318 -0.3437 0.1422 -0.0184 -0.0305 -0.1995 -0.1170 0.0552 0.0686 40 FE2 2px 0.2439 0.1695 0.2992 -0.0795 0.0011 -0.1037 0.0292 -0.2098 -0.1530 0.0790 41 FE2 2pz 0.0032 -0.0055 -0.0022 -0.0190 0.0705 -0.0041 -0.0031 -0.0178 -0.0498 -0.0242 42 FE2 2pz 0.0001 0.0025 0.0015 0.0068 0.0098 -0.0073 0.0099 -0.0056 -0.0056 -0.0098 43 FE2 2pz 0.0014 -0.0130 -0.0073 -0.0399 0.0567 0.0175 -0.0377 -0.0057 -0.0567 -0.0034 44 FE2 2pz 0.0108 0.2404 0.0111 0.3146 -0.6290 -0.3322 0.4363 -0.0253 -0.0359 -0.1170 45 FE2 2pz 0.4321 0.0040 -0.1403 -1.3506 0.2430 0.1361 0.3815 0.0076 1.4198 -0.4782 46 FE2 3d0 0.0017 0.0000 -0.0011 -0.0047 -0.0089 -0.0009 0.0004 -0.0001 -0.0068 -0.0015 47 FE2 3d0 -0.0037 0.0029 0.0048 0.0158 0.0371 0.0072 0.0054 0.0008 0.0827 0.0044 48 FE2 3d0 -0.0841 0.2780 0.0225 0.6454 0.0912 -0.2505 -0.2419 -0.0818 -2.5320 -0.0314 49 FE2 3d1+ -0.0160 0.0001 -0.0149 0.0004 0.0012 0.0012 0.0019 0.0052 -0.0019 -0.0001 50 FE2 3d1+ 0.1027 -0.0190 0.0809 0.0041 -0.0103 0.0039 -0.0208 -0.0644 0.0143 -0.0082 51 FE2 3d1+ 0.0030 0.2459 -0.6943 -0.1488 0.1455 -0.4455 0.0307 0.9074 0.0150 0.4965 52 FE2 3d2+ -0.0117 0.0079 -0.0111 0.0016 -0.0008 0.0020 -0.0015 -0.0005 -0.0011 -0.0059 53 FE2 3d2+ 0.0792 -0.0376 0.0575 -0.0137 0.0043 -0.0318 -0.0061 0.0175 0.0117 0.0401 54 FE2 3d2+ -0.2926 -0.2570 -0.1258 0.2787 -0.1048 0.8944 0.3004 -1.0625 -0.1646 -0.3079 55 FE2 4f0 0.0015 0.0012 0.0009 -0.0005 0.0050 0.0005 -0.0007 -0.0003 -0.0027 -0.0003 56 FE2 4f1+ -0.0080 -0.0128 -0.0036 0.0051 -0.0005 0.0064 -0.0018 -0.0062 0.0004 -0.0039 57 FE2 4f2+ 0.0062 0.0069 -0.0103 -0.0012 0.0017 0.0003 0.0036 0.0061 -0.0001 0.0011 58 FE2 4f3+ 0.0002 -0.0002 -0.0002 -0.0012 0.0008 0.0023 -0.0039 0.0005 -0.0067 0.0005 59 H1 1s -0.4344 -0.0086 0.0336 0.0719 -0.1718 -0.2810 -0.1192 -0.0562 0.0802 -0.0985 60 H1 1s 1.7932 0.1154 -0.1743 -0.3636 0.9187 1.4643 0.7769 0.2674 -0.4645 0.5920 61 H23 1s 0.3883 0.0445 -0.0126 0.0993 -0.2490 0.0774 0.4552 -0.0166 -0.0497 0.0529 62 H23 1s -1.5784 -0.1704 0.0508 -0.5459 1.3227 -0.5683 -2.3946 0.0275 0.4064 -0.3864 63 O1 1s -0.0002 -0.0129 -0.0094 0.0007 -0.0097 -0.1007 -0.2896 0.0096 -0.0376 0.0744 64 O1 1s -0.2330 -0.0685 -0.0012 0.0405 -0.1462 -0.5409 -0.8913 -0.0425 0.0033 0.1131 65 O1 2px -0.0376 0.0004 -0.0026 -0.0020 0.0102 0.0149 -0.0061 0.0046 -0.0111 0.0130 66 O1 2px 0.0555 -0.0352 0.0366 0.0508 -0.1451 -0.1749 -0.0146 -0.0418 0.0976 -0.1273 67 O1 2px -1.9753 -0.1846 0.1549 0.3972 -1.0232 -1.5844 -1.2199 -0.1938 0.4211 -0.4779 68 O1 2pz -0.0099 0.0038 0.0180 -0.0181 -0.0046 -0.0046 0.0041 0.0267 -0.0080 -0.0312 69 O1 2pz 0.0490 -0.0239 -0.1141 0.1313 0.0416 0.0285 -0.0319 -0.1695 0.1117 0.2514 70 O1 2pz 0.0673 -0.2697 -0.1655 -1.1625 -0.4921 0.7719 -0.5198 -0.2567 1.3929 -0.8602 71 O1 3d0 -0.0131 0.0353 -0.0160 -0.0143 0.0044 -0.0354 -0.0199 -0.0077 0.0073 0.0030 72 O1 3d1+ 0.0070 -0.0047 -0.0030 -0.0014 0.0031 0.0092 0.0020 -0.0064 -0.0037 -0.0055 73 O1 3d2+ 0.0011 0.0202 -0.0082 -0.0146 0.0231 0.0010 -0.0048 0.0008 -0.0020 0.0035 74 O23 1s -0.0121 0.0164 0.0167 0.0655 0.0001 0.3691 -0.0992 0.1189 -0.2230 0.0738 75 O23 1s 0.1696 0.0951 0.0286 0.2265 -0.1773 1.0320 0.1993 0.2973 -0.6206 0.2256 76 O23 2px 0.0244 0.0283 -0.0125 -0.0009 -0.0089 0.0076 0.0235 -0.0015 0.0007 -0.0084 77 O23 2px -0.1474 -0.1873 0.0836 0.0019 0.1192 0.0031 -0.2088 0.0139 0.0050 0.0174 78 O23 2px -1.3465 0.0161 -0.0589 -0.2850 0.6748 -0.1736 -0.7832 0.0871 0.2192 -0.4705 79 O23 2py -0.0604 -0.0304 0.0094 0.0095 -0.0141 -0.0170 0.0355 -0.0044 0.0079 0.0044 80 O23 2py 0.1820 0.1418 -0.0438 -0.1035 0.2011 0.0439 -0.3630 0.0248 -0.0029 -0.0589 81 O23 2py -1.1768 -0.2582 0.0642 -0.5899 1.2664 -1.1491 -2.0849 -0.2202 0.7606 -0.4267 82 O23 2pz 0.0095 -0.0132 -0.0288 -0.0397 -0.0074 -0.0121 0.0057 -0.0291 -0.0165 0.0152 83 O23 2pz -0.0544 0.0738 0.1982 0.2678 0.0690 0.0748 -0.0157 0.2110 0.2012 -0.0887 84 O23 2pz 0.4916 -0.5754 -0.3531 -2.8285 -0.6757 0.8690 -0.4216 1.0387 2.9326 0.7421 85 O23 3d2- -0.0106 -0.0383 0.0104 -0.0082 0.0397 0.0098 -0.0199 0.0013 0.0018 -0.0029 86 O23 3d1- 0.0130 0.0054 -0.0041 0.0068 -0.0059 0.0291 -0.0049 -0.0345 0.0183 -0.0141 87 O23 3d0 0.0151 -0.0410 0.0161 0.0094 0.0085 0.0301 0.0281 0.0051 -0.0022 -0.0028 88 O23 3d1+ 0.0018 0.0025 0.0015 -0.0125 0.0044 -0.0244 0.0105 0.0616 0.0016 0.0232 89 O23 3d2+ -0.0329 -0.0181 0.0040 0.0148 -0.0262 -0.0099 0.0008 0.0008 -0.0025 0.0040 90 N12 1s -0.5187 0.0801 0.3062 -1.0378 0.1256 0.1337 0.4252 -0.1072 0.0176 -0.0897 91 N12 2px -0.1238 -0.2246 0.1493 0.0675 -0.0360 0.0960 0.1915 0.4628 -0.0711 -0.5133 92 N12 2px 0.2340 0.4223 -0.1825 -0.3206 0.0466 0.0393 -0.5231 -1.3452 0.3847 1.1129 93 N12 2py 0.0894 0.2714 -0.1307 -0.2122 -0.0357 -0.1636 0.1056 -0.4323 -0.0843 -0.1145 94 N12 2py -0.2519 -0.5289 0.2970 -0.0206 0.1640 0.5258 -0.2612 1.3461 0.5256 0.3384 95 N12 2pz -0.1408 -0.1908 0.1313 -0.1085 0.1766 0.2453 -0.2318 0.2321 0.1721 0.4702 96 N12 2pz 0.1428 0.4197 -0.1808 -0.2172 -0.2345 -0.7943 0.8967 -0.8673 -0.6404 -1.4678 97 N3 1s 0.3428 -0.7134 -0.3792 -0.2230 -0.0448 -0.3903 -0.0416 0.0636 -0.0005 -0.0224 98 N3 2px 0.1701 0.1540 -0.0902 0.0113 0.0470 0.2494 -0.2393 -0.0261 0.1670 -0.2938 99 N3 2px -0.4349 -0.1745 0.2861 0.1452 -0.1372 -0.6508 0.6941 0.1452 -0.6154 0.6277 100 N3 2pz 0.1164 -0.0519 -0.1063 -0.0233 0.0149 0.0673 -0.1634 -0.0100 0.0717 -0.1231 101 N3 2pz 0.0126 -0.0785 -0.0406 -0.1681 0.0591 -0.4260 0.5381 0.0983 -0.2513 0.1370 102 N45 1s -0.4342 0.1036 -0.6115 0.5354 0.8093 -0.1040 0.4403 0.0059 0.0967 0.0124 103 N45 2px -0.0853 -0.2832 0.1100 0.1393 -0.0040 0.2175 0.1542 -0.4098 0.1631 0.1192 104 N45 2px 0.1504 0.5632 -0.3714 -0.1777 0.1820 -0.6540 -0.3079 1.2341 -0.6035 -0.1763 105 N45 2py 0.1016 0.3190 -0.1438 -0.0238 0.1092 -0.2662 0.1438 0.2962 0.3006 0.0351 106 N45 2py -0.3320 -0.5536 0.1867 0.3577 -0.0268 0.6378 -0.2258 -0.9819 -1.1517 -0.1836 107 N45 2pz 0.1883 0.1868 0.0761 -0.0695 -0.1969 -0.1802 0.2239 0.0897 0.5200 0.1006 108 N45 2pz -0.2505 -0.2592 0.0270 0.0530 0.0048 0.4933 -0.7567 -0.2481 -1.8368 -0.2311 109 N6 1s 0.3466 -0.0900 0.7288 0.1964 0.3406 -0.3170 -0.0472 -0.1486 0.0505 -0.0741 110 N6 2px 0.0303 0.1377 -0.1063 -0.0842 -0.0253 0.0030 -0.0438 0.0844 -0.1485 0.1121 111 N6 2px -0.1423 -0.2724 -0.0035 0.0680 -0.0800 0.1583 0.1207 -0.1913 0.5977 -0.2603 112 N6 2pz -0.1322 -0.1811 -0.0454 0.0775 -0.1175 0.0908 0.1187 -0.1218 0.2412 -0.1257 113 N6 2pz 0.1256 0.3239 -0.1466 -0.1840 0.0778 -0.1616 -0.3861 0.4671 -0.8594 0.3801 Orbital 101 102 103 104 105 106 107 108 109 110 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 1s -0.0015 -0.0452 0.0029 0.0008 -0.0060 -0.0052 0.0116 0.0233 0.2618 0.7215 2 FE1 1s -0.0027 0.0492 0.0046 -0.0155 -0.0371 0.0102 0.0105 0.0188 0.2577 0.7324 3 FE1 1s 0.0044 -0.1579 -0.0060 0.0338 0.0689 -0.0201 -0.0021 -0.0059 -0.1556 -0.4484 4 FE1 1s 0.1673 1.4307 0.0407 -0.1564 -0.2040 0.0183 -0.0315 -0.1407 -0.2821 0.3560 5 FE1 1s 0.2934 -0.1045 -0.4624 0.1025 -1.3555 -0.4099 -0.6834 1.2210 8.6925 0.2113 6 FE1 1s -0.0286 -0.0820 -0.0544 0.0421 -0.0820 -0.1113 -0.1342 0.1294 0.9663 0.0360 7 FE1 2px -0.0006 -0.0125 0.7003 -0.3620 0.1838 0.3354 -0.8738 0.1189 -0.0224 0.0017 8 FE1 2px -0.0052 -0.0065 0.4760 -0.2495 0.1269 0.2312 -0.6057 0.0933 -0.0180 0.0013 9 FE1 2px 0.0161 0.0030 -0.2755 0.1517 -0.0774 -0.1382 0.3666 -0.0811 0.0150 -0.0008 10 FE1 2px -0.1113 -0.1371 -0.3353 0.0212 -0.0007 0.1723 -0.7716 0.2201 -0.0959 -0.0024 11 FE1 2px 0.0480 0.3681 0.8921 0.1854 0.0482 -0.1783 0.8478 3.3313 -0.2188 -0.0407 12 FE1 2pz 0.0000 0.0294 0.0208 0.4032 1.0769 -0.4564 -0.1033 -0.0479 -0.0711 -0.0088 13 FE1 2pz -0.0004 0.0084 0.0150 0.2779 0.7460 -0.3195 -0.0723 -0.0362 -0.0580 -0.0130 14 FE1 2pz 0.0015 0.0179 -0.0103 -0.1694 -0.4604 0.1964 0.0438 0.0283 0.0552 0.0227 15 FE1 2pz -0.1159 -0.2894 -0.0189 0.2922 0.7273 0.0163 0.0004 -0.0611 -0.2186 0.0136 16 FE1 2pz -0.0812 -0.8299 0.1997 -0.1428 0.2430 0.2871 0.4416 -0.4109 -4.1003 -0.1680 17 FE1 3d0 0.0016 0.0031 -0.0007 0.0018 0.0042 0.0002 -0.0008 -0.0010 -0.0009 0.0025 18 FE1 3d0 -0.0170 -0.0545 0.0072 -0.0160 -0.0313 -0.0320 -0.0027 0.0113 0.0106 -0.0308 19 FE1 3d0 0.3137 1.1128 0.0141 -0.1176 -0.1695 0.1150 -0.0011 -0.2336 -0.1903 0.0137 20 FE1 3d1+ -0.0023 0.0030 0.0010 -0.0032 0.0016 -0.0005 0.0033 0.0041 -0.0002 0.0001 21 FE1 3d1+ 0.0310 -0.0328 0.0093 0.0172 -0.0089 0.0017 -0.0115 -0.0264 0.0032 -0.0011 22 FE1 3d1+ -0.3616 0.0871 -0.0796 0.0547 -0.0280 -0.0213 0.0577 -0.6274 0.0600 0.0070 23 FE1 3d2+ -0.0034 -0.0016 0.0005 -0.0011 0.0006 0.0000 0.0004 -0.0038 0.0012 0.0000 24 FE1 3d2+ 0.0263 0.0172 -0.0127 0.0016 -0.0023 0.0006 -0.0047 0.0130 -0.0085 0.0007 25 FE1 3d2+ -0.4913 0.1093 0.3629 -0.0099 0.0666 -0.0279 0.2029 0.8046 0.0189 -0.0118 26 FE1 4f0 0.0003 0.0017 -0.0005 0.0025 0.0045 0.0034 0.0017 0.0006 -0.0016 0.0052 27 FE1 4f1+ 0.0012 -0.0013 -0.0041 -0.0009 0.0001 0.0004 -0.0019 -0.0005 0.0002 -0.0001 28 FE1 4f2+ -0.0009 0.0030 0.0011 0.0023 -0.0007 -0.0006 0.0020 0.0040 -0.0003 0.0000 29 FE1 4f3+ 0.0006 -0.0018 0.0005 -0.0013 -0.0029 0.0011 0.0011 0.0001 -0.0021 0.0021 30 FE2 1s -0.0051 -0.0457 0.0040 0.0027 0.0108 0.0069 0.0105 0.0168 -0.1269 1.5603 31 FE2 1s 0.0144 0.0362 -0.0039 0.0124 0.0196 0.0430 0.0146 0.0133 -0.1224 1.6125 32 FE2 1s -0.0360 -0.1281 0.0127 -0.0238 -0.0326 -0.0750 -0.0152 -0.0033 0.0732 -1.0249 33 FE2 1s 0.1597 1.2370 -0.0811 0.1252 0.1353 0.1806 -0.0367 0.0328 0.3432 0.9567 34 FE2 1s -0.1136 0.4816 0.4357 -0.1139 1.1941 0.7841 0.8415 -1.1415 -8.8695 -0.6611 35 FE2 1s -0.0381 -0.1349 0.0261 -0.0285 0.1125 0.0093 0.0500 -0.2145 -0.8316 0.0175 36 FE2 2px 0.0943 -0.0162 0.6598 0.9463 -0.3902 -0.0320 0.0085 -0.2494 0.0007 0.0017 37 FE2 2px 0.0278 -0.0052 0.4528 0.6484 -0.2685 -0.0233 0.0115 -0.1893 0.0009 0.0014 38 FE2 2px 0.0594 -0.0094 -0.2713 -0.3800 0.1597 0.0175 -0.0229 0.1472 -0.0021 -0.0013 39 FE2 2px -0.5356 0.0710 -0.2521 0.4855 -0.2359 -0.0048 -0.2253 -0.6150 -0.0266 0.0109 40 FE2 2px 0.0755 -0.0105 1.5575 -1.3861 0.4912 -0.1728 1.6433 -2.3321 0.4271 0.0173 41 FE2 2pz -0.0128 -0.0194 -0.1037 0.2670 0.3969 1.0990 0.3104 -0.0124 -0.0486 0.0048 42 FE2 2pz -0.0043 -0.0022 -0.0715 0.1840 0.2733 0.7664 0.2171 -0.0096 -0.0411 0.0158 43 FE2 2pz -0.0059 -0.0232 0.0435 -0.1130 -0.1695 -0.4777 -0.1362 0.0090 0.0431 -0.0434 44 FE2 2pz 0.0164 0.3127 -0.0726 0.2592 0.4844 0.5702 0.1520 -0.0245 -0.2036 0.3045 45 FE2 2pz 0.0356 0.7243 0.1657 -0.1263 0.3608 0.0167 0.2214 -0.5590 -4.1289 0.0075 46 FE2 3d0 -0.0002 0.0026 0.0004 -0.0014 -0.0026 -0.0030 -0.0005 0.0005 0.0011 -0.0042 47 FE2 3d0 -0.0006 -0.0431 0.0022 0.0152 0.0432 0.0028 0.0033 -0.0034 -0.0062 0.0096 48 FE2 3d0 -0.0097 0.7040 -0.1355 0.1174 -0.0071 0.1992 -0.0271 0.0643 0.0419 0.2484 49 FE2 3d1+ 0.0046 -0.0003 0.0003 0.0008 -0.0001 0.0011 -0.0042 0.0011 0.0000 0.0000 50 FE2 3d1+ -0.0364 0.0020 -0.0139 -0.0082 0.0007 -0.0067 0.0238 -0.0199 -0.0001 0.0001 51 FE2 3d1+ -0.3998 0.1822 0.3152 -0.1123 0.0455 -0.0685 0.4114 -0.4892 0.0785 0.0043 52 FE2 3d2+ 0.0025 -0.0005 -0.0016 0.0022 -0.0010 0.0003 -0.0017 0.0029 0.0005 0.0000 53 FE2 3d2+ -0.0173 0.0086 -0.0005 -0.0116 0.0056 -0.0025 0.0118 -0.0113 -0.0032 0.0001 54 FE2 3d2+ -0.1912 -0.1114 0.4499 -0.2496 0.0582 -0.0454 0.3890 -0.6237 0.1169 0.0053 55 FE2 4f0 -0.0011 -0.0022 -0.0002 0.0018 0.0042 -0.0011 -0.0004 -0.0004 -0.0023 -0.0030 56 FE2 4f1+ 0.0016 -0.0001 -0.0021 0.0020 -0.0010 -0.0004 0.0001 -0.0014 -0.0003 0.0001 57 FE2 4f2+ -0.0030 0.0012 -0.0005 0.0029 -0.0011 -0.0005 0.0007 0.0021 -0.0007 0.0000 58 FE2 4f3+ -0.0008 -0.0012 -0.0003 0.0007 0.0007 0.0030 0.0009 0.0003 0.0017 0.0038 59 H1 1s -0.1015 0.2461 -0.0257 0.0267 -0.0237 0.0285 -0.0452 -0.0153 -0.0073 0.0032 60 H1 1s 0.5920 -1.5567 0.7825 -0.2983 0.2282 -0.2333 0.6306 0.2851 0.1118 -0.1506 61 H23 1s 0.2076 0.4121 0.0009 -0.0277 -0.0105 0.0355 0.0321 -0.0166 -0.0060 0.0056 62 H23 1s -1.2635 -2.7439 -0.6139 0.3088 0.0115 -0.2445 -0.5496 -0.0618 -0.0156 -0.2801 63 O1 1s 0.1413 0.0772 -0.1627 0.0510 -0.0236 0.0103 -0.1151 -0.0437 -0.0215 -0.0466 64 O1 1s 0.3514 0.3919 -0.6089 0.1709 -0.0703 0.0037 -0.3976 -0.1544 -0.0766 -0.1287 65 O1 2px 0.0097 -0.0240 0.0266 0.0091 -0.0037 0.0076 -0.0090 0.0019 0.0011 -0.0143 66 O1 2px -0.1095 0.3066 -0.1483 -0.0044 -0.0351 0.0568 -0.0212 -0.0357 -0.0152 0.1454 67 O1 2px -0.5073 1.5049 -2.0622 0.9051 -0.5272 0.4653 -1.8806 -0.7776 -0.2643 0.2110 68 O1 2pz 0.0128 -0.0031 -0.0035 0.0036 0.0042 0.0020 -0.0049 0.0055 0.0018 -0.0031 69 O1 2pz -0.1019 0.0274 0.0120 0.0598 -0.0050 -0.0061 0.0688 -0.0514 -0.0418 0.0355 70 O1 2pz 0.4800 -0.0031 0.1982 -0.3613 0.1888 0.0409 0.2515 -1.7097 -0.3181 -0.1017 71 O1 3d0 0.0094 0.0088 0.0005 -0.0013 -0.0038 0.0088 0.0044 0.0021 -0.0001 0.0022 72 O1 3d1+ 0.0007 0.0012 -0.0019 0.0053 -0.0066 -0.0026 -0.0041 0.0280 0.0015 -0.0077 73 O1 3d2+ -0.0026 -0.0249 0.0017 0.0034 -0.0002 -0.0012 -0.0057 -0.0015 0.0002 -0.0092 74 O23 1s -0.0945 0.2031 0.1440 -0.0455 0.0185 -0.0167 0.0918 0.0030 0.0046 -0.0954 75 O23 1s -0.1473 0.8622 0.5542 -0.1481 0.0857 -0.1023 0.2943 0.0210 0.0075 -0.2670 76 O23 2px -0.0058 0.0193 -0.0005 0.0114 -0.0040 0.0020 -0.0233 -0.0090 0.0011 0.0144 77 O23 2px -0.0220 -0.2519 0.0617 -0.0646 0.0592 -0.0895 0.1306 0.0651 -0.0022 -0.1451 78 O23 2px -1.3591 -1.7190 -1.8788 0.9391 -0.3235 0.0489 -1.8927 -0.7052 -0.0533 -0.1737 79 O23 2py 0.0260 0.0298 0.0307 0.0045 0.0023 -0.0039 -0.0034 0.0049 0.0029 0.0244 80 O23 2py -0.2606 -0.4389 -0.1639 0.0453 0.0235 -0.0961 -0.1093 -0.0414 -0.0240 -0.2479 81 O23 2py -0.6465 -2.6003 -1.0875 0.5263 -0.0602 -0.2312 -1.0528 -0.2313 -0.0688 -0.3200 82 O23 2pz -0.0248 0.0022 0.0033 0.0031 0.0094 0.0011 0.0062 -0.0025 0.0038 -0.0061 83 O23 2pz 0.1892 -0.0312 -0.0133 -0.0399 0.0645 0.0485 -0.0483 0.0175 -0.0821 0.0703 84 O23 2pz -0.5178 0.6076 0.0039 0.2722 0.2173 0.1082 -0.1118 1.2551 -1.1062 -0.2577 85 O23 3d2- -0.0042 -0.0440 -0.0190 0.0018 0.0021 -0.0051 -0.0045 0.0000 0.0019 -0.0157 86 O23 3d1- 0.0057 0.0039 -0.0045 0.0031 0.0084 0.0069 -0.0090 0.0158 -0.0103 0.0131 87 O23 3d0 -0.0065 0.0138 -0.0050 -0.0001 -0.0087 0.0186 0.0003 -0.0041 -0.0012 0.0046 88 O23 3d1+ -0.0094 0.0065 0.0007 0.0184 0.0004 -0.0015 0.0098 0.0206 -0.0044 0.0072 89 O23 3d2+ 0.0098 0.0161 -0.0329 0.0091 -0.0051 0.0045 -0.0191 -0.0074 0.0014 0.0091 90 N12 1s 0.0245 0.0411 0.0277 -0.0114 -0.0353 0.0029 0.0426 0.1497 -0.1592 -0.0037 91 N12 2px -0.2381 -0.0108 0.1043 -0.0250 0.0169 -0.0051 0.0339 0.1143 -0.0113 0.0000 92 N12 2px 0.6887 0.0715 -0.5029 0.1204 -0.0301 0.0502 -0.2903 -0.6503 0.0255 0.0268 93 N12 2py 0.0316 -0.0946 -0.0220 0.0060 0.0021 -0.0096 -0.0135 0.0215 -0.0204 0.0024 94 N12 2py -0.1608 0.4443 0.0795 -0.0111 0.1034 0.0552 -0.0287 -0.1688 0.0778 0.0339 95 N12 2pz 0.1323 0.1232 0.0151 0.0097 0.0143 0.0047 0.0325 0.0133 -0.0972 0.0030 96 N12 2pz -0.3369 -0.4611 -0.1351 0.0008 0.0505 -0.0395 -0.2658 -0.1806 0.5727 0.0152 97 N3 1s -0.0435 -0.0252 -0.0143 -0.0263 -0.0263 0.0159 -0.0174 -0.1573 -0.0900 -0.0016 98 N3 2px -0.0549 0.1182 0.0351 -0.0209 -0.0025 0.0151 -0.0092 0.0314 -0.0018 0.0003 99 N3 2px 0.0384 -0.4291 -0.1847 0.0331 -0.0681 -0.0085 -0.1297 -0.2736 -0.0035 -0.0245 100 N3 2pz -0.0397 0.0148 -0.0091 -0.0134 -0.0030 0.0104 -0.0152 -0.0694 -0.0584 0.0009 101 N3 2pz -0.0282 -0.0152 0.1119 0.0758 0.0492 -0.0859 0.1514 0.4125 0.2982 0.0038 102 N45 1s -0.0441 0.0745 0.0451 -0.0456 0.0388 0.0219 0.0724 -0.1085 0.1663 0.0142 103 N45 2px -0.5275 0.0239 0.1140 -0.0244 0.0069 -0.0164 0.0813 -0.0864 0.0269 0.0025 104 N45 2px 1.1800 0.0484 -0.5663 0.2111 -0.1143 0.0336 -0.4648 0.3873 -0.1407 0.0534 105 N45 2py 0.0245 -0.0358 -0.0157 0.0067 0.0082 -0.0071 -0.0051 -0.0012 0.0291 0.0025 106 N45 2py -0.1050 0.1818 0.0001 0.0556 -0.1371 -0.0391 -0.0777 0.0435 -0.1256 0.0973 107 N45 2pz -0.2862 -0.0265 -0.0112 0.0342 0.0120 0.0158 -0.0026 0.0125 -0.0733 -0.0033 108 N45 2pz 0.6521 0.1376 0.0921 -0.1822 0.0292 0.0574 0.1131 -0.1089 0.4935 -0.0348 109 N6 1s 0.0387 0.0307 -0.0718 0.0795 -0.0183 0.0257 -0.0891 0.1179 0.0558 0.0061 110 N6 2px -0.2449 0.0707 0.0395 -0.0074 -0.0015 -0.0021 0.0423 -0.0393 -0.0103 -0.0015 111 N6 2px 0.4975 -0.2452 -0.2451 0.1837 -0.0181 0.0584 -0.2598 0.1888 0.0135 -0.0559 112 N6 2pz 0.3162 -0.0935 0.0288 -0.0362 0.0256 0.0088 0.0265 -0.0318 -0.0268 -0.0016 113 N6 2pz -0.7742 0.2894 -0.2054 0.2631 -0.1156 0.0376 -0.1798 0.2148 0.1797 -0.0183 Orbital 111 112 113 Occ. No. 0.0000 0.0000 0.0000 1 FE1 1s -1.5419 0.0097 -0.0698 2 FE1 1s -1.6103 0.0137 -0.0901 3 FE1 1s 1.0465 -0.0192 0.0833 4 FE1 1s -1.1255 0.0390 -0.4234 5 FE1 1s 2.4619 3.2549 6.8061 6 FE1 1s -0.0505 0.2257 5.0630 7 FE1 2px -0.0071 -0.0022 -0.0020 8 FE1 2px -0.0059 -0.0021 -0.0017 9 FE1 2px 0.0053 0.0027 0.0014 10 FE1 2px -0.0192 0.0045 -0.0230 11 FE1 2px -0.0170 -0.2163 -0.0014 12 FE1 2pz -0.0072 -0.0300 -0.0026 13 FE1 2pz 0.0052 -0.0249 -0.0026 14 FE1 2pz -0.0353 0.0235 0.0046 15 FE1 2pz 0.4589 -0.0366 -0.1280 16 FE1 2pz -0.6979 -1.2229 -3.8380 17 FE1 3d0 0.0098 0.0004 0.0008 18 FE1 3d0 -0.0520 -0.0096 -0.0011 19 FE1 3d0 -0.4017 0.1338 -0.2316 20 FE1 3d1+ -0.0002 -0.0004 0.0000 21 FE1 3d1+ 0.0027 0.0016 -0.0011 22 FE1 3d1+ 0.0072 0.0527 0.0112 23 FE1 3d2+ 0.0001 0.0003 0.0006 24 FE1 3d2+ -0.0019 -0.0022 -0.0033 25 FE1 3d2+ 0.0046 -0.0215 0.0308 26 FE1 4f0 0.0010 -0.0012 0.0003 27 FE1 4f1+ 0.0003 0.0004 -0.0002 28 FE1 4f2+ -0.0001 -0.0002 0.0001 29 FE1 4f3+ -0.0039 -0.0014 -0.0006 30 FE2 1s 0.7218 0.0153 0.0254 31 FE2 1s 0.7670 0.0213 0.0379 32 FE2 1s -0.5149 -0.0255 -0.0410 33 FE2 1s 0.6393 0.2266 0.3428 34 FE2 1s -2.3097 -1.2633 -7.2484 35 FE2 1s 0.0408 -2.1480 -4.6214 36 FE2 2px 0.0007 0.0046 -0.0022 37 FE2 2px 0.0006 0.0040 -0.0018 38 FE2 2px -0.0008 -0.0043 0.0011 39 FE2 2px -0.0060 0.0486 -0.0096 40 FE2 2px 0.0591 0.0472 0.0350 41 FE2 2pz -0.0105 0.0113 -0.0085 42 FE2 2pz -0.0040 0.0084 -0.0080 43 FE2 2pz -0.0119 -0.0040 0.0115 44 FE2 2pz 0.3514 -0.1062 -0.1244 45 FE2 2pz -0.7680 -1.1441 -3.8664 46 FE2 3d0 -0.0089 -0.0002 -0.0019 47 FE2 3d0 0.0593 -0.0085 0.0114 48 FE2 3d0 0.2901 0.2214 0.1022 49 FE2 3d1+ 0.0000 0.0008 0.0004 50 FE2 3d1+ 0.0000 -0.0038 -0.0022 51 FE2 3d1+ 0.0077 0.0303 0.0087 52 FE2 3d2+ 0.0002 0.0002 0.0005 53 FE2 3d2+ -0.0015 -0.0009 -0.0029 54 FE2 3d2+ 0.0225 0.0012 0.0190 55 FE2 4f0 0.0038 0.0005 -0.0003 56 FE2 4f1+ 0.0000 0.0001 -0.0001 57 FE2 4f2+ -0.0001 0.0000 0.0000 58 FE2 4f3+ 0.0015 -0.0010 0.0006 59 H1 1s -0.0030 0.0082 -0.0007 60 H1 1s 0.0790 -0.1458 0.0509 61 H23 1s -0.0031 0.0138 0.0023 62 H23 1s 0.0967 -0.2024 0.0362 63 O1 1s 0.0154 -0.0222 0.0016 64 O1 1s 0.0385 -0.0369 -0.0015 65 O1 2px 0.0059 0.0046 0.0005 66 O1 2px -0.0592 -0.0089 -0.0104 67 O1 2px -0.1243 0.4476 -0.1359 68 O1 2pz -0.0085 0.0006 -0.0025 69 O1 2pz 0.0936 -0.0043 0.0146 70 O1 2pz -0.3815 -0.1055 -0.5687 71 O1 3d0 -0.0009 -0.0014 0.0004 72 O1 3d1+ -0.0210 0.0010 0.0022 73 O1 3d2+ 0.0036 -0.0012 0.0007 74 O23 1s 0.0378 -0.0597 0.0172 75 O23 1s 0.1034 -0.1291 0.0441 76 O23 2px -0.0054 -0.0032 0.0010 77 O23 2px 0.0552 0.0007 0.0002 78 O23 2px 0.0494 -0.2051 0.0918 79 O23 2py -0.0087 -0.0077 0.0003 80 O23 2py 0.0871 0.0211 0.0042 81 O23 2py 0.0993 -0.5318 0.0939 82 O23 2pz -0.0165 0.0010 -0.0051 83 O23 2pz 0.1825 -0.0087 0.0321 84 O23 2pz -0.8170 -0.3848 -1.1585 85 O23 3d2- 0.0066 -0.0024 0.0018 86 O23 3d1- 0.0350 -0.0049 -0.0043 87 O23 3d0 -0.0019 -0.0016 0.0004 88 O23 3d1+ 0.0202 -0.0016 -0.0014 89 O23 3d2+ -0.0030 0.0036 0.0006 90 N12 1s -0.0475 -0.0982 0.0081 91 N12 2px -0.0058 -0.0246 0.0188 92 N12 2px -0.0506 0.1473 -0.1265 93 N12 2py -0.0059 -0.0360 0.0284 94 N12 2py -0.0965 0.2176 -0.1790 95 N12 2pz -0.0151 -0.0364 -0.0094 96 N12 2pz 0.0348 0.1739 0.1562 97 N3 1s -0.0245 -0.0440 -0.0050 98 N3 2px -0.0036 0.0140 -0.0113 99 N3 2px 0.0755 -0.0812 0.0949 100 N3 2pz -0.0118 -0.0212 -0.0062 101 N3 2pz 0.0280 0.0802 0.0892 102 N45 1s 0.0434 -0.0682 0.0223 103 N45 2px 0.0042 -0.0262 -0.0052 104 N45 2px 0.0128 0.1635 0.0320 105 N45 2py 0.0036 -0.0397 -0.0107 106 N45 2py 0.0490 0.2463 0.0678 107 N45 2pz -0.0118 0.0113 -0.0133 108 N45 2pz 0.0531 -0.0011 0.1654 109 N6 1s 0.0182 -0.0351 0.0115 110 N6 2px -0.0021 0.0250 0.0075 111 N6 2px -0.0323 -0.1469 -0.0458 112 N6 2pz -0.0037 0.0010 -0.0097 113 N6 2pz 0.0140 0.0162 0.0873 Molecular orbitals for symmetry species 2 Orbital 1 2 3 4 5 6 7 8 9 10 Occ. No. 1.9902 1.9894 1.9879 1.9871 1.9852 1.9734 1.9706 1.9704 1.9665 1.0027 1 FE1 2py 0.0677 0.0349 -0.0084 0.0796 -0.0004 0.0077 0.0032 0.0130 0.0063 -0.0010 2 FE1 2py 0.4449 0.2301 -0.0558 0.5296 -0.0026 0.0528 0.0220 0.0899 0.0436 -0.0069 3 FE1 2py 0.2301 0.1181 -0.0137 0.3019 -0.0045 0.0199 0.0103 0.0427 0.0170 -0.0005 4 FE1 2py 0.0302 -0.0114 -0.0019 -0.0089 0.0337 -0.0073 -0.0135 -0.0559 -0.0751 0.0105 5 FE1 2py 0.1296 0.0956 -0.0873 -0.1901 -0.0550 0.0058 0.0025 0.0029 0.0184 -0.0118 6 FE1 3d2- 0.0100 0.0089 -0.0211 -0.0200 -0.0017 -0.0182 0.0101 0.0455 0.0235 -0.2672 7 FE1 3d2- 0.0189 0.0133 -0.0221 -0.0292 -0.0044 -0.0184 0.0062 0.0270 0.0176 -0.0828 8 FE1 3d2- 0.0364 -0.0078 -0.0515 -0.0415 0.0709 0.0485 0.0015 0.0055 -0.0064 -0.0073 9 FE1 3d1- 0.0113 0.0156 -0.0297 -0.0287 -0.0028 0.0316 0.0115 0.0485 0.0146 0.2909 10 FE1 3d1- 0.0256 0.0231 -0.0337 -0.0435 -0.0051 0.0230 0.0062 0.0247 0.0170 0.0917 11 FE1 3d1- 0.1129 0.0861 -0.0701 -0.1705 -0.0648 -0.0037 0.0096 0.0389 0.0614 -0.0150 12 FE1 4f3- 0.0003 0.0002 -0.0002 -0.0003 -0.0001 0.0000 0.0015 -0.0003 0.0000 0.0000 13 FE1 4f2- 0.0010 0.0002 0.0004 -0.0003 0.0000 0.0011 -0.0004 -0.0019 -0.0003 -0.0001 14 FE1 4f1- -0.0027 -0.0018 0.0008 -0.0033 0.0001 -0.0009 -0.0003 -0.0013 0.0008 -0.0002 15 FE2 2py 0.0256 -0.0798 -0.0376 0.0093 -0.0638 0.0080 -0.0002 0.0010 -0.0174 -0.0005 16 FE2 2py 0.1690 -0.5279 -0.2501 0.0619 -0.4287 0.0552 -0.0016 0.0068 -0.1211 -0.0039 17 FE2 2py 0.0853 -0.2687 -0.1145 0.0331 -0.2284 0.0178 0.0006 0.0043 -0.0424 0.0001 18 FE2 2py 0.0463 -0.0201 -0.0165 -0.0438 0.0469 -0.0387 0.0006 0.0312 0.1421 0.0040 19 FE2 2py 0.0107 -0.1186 -0.0663 0.0437 0.2471 0.0340 -0.0082 -0.0269 -0.0130 0.0052 20 FE2 3d2- 0.0017 -0.0102 -0.0203 0.0062 0.0388 -0.0436 -0.0031 0.0093 -0.0957 -0.6967 21 FE2 3d2- 0.0002 -0.0162 -0.0183 0.0093 0.0451 -0.0298 -0.0021 0.0031 -0.0596 -0.1561 22 FE2 3d2- 0.0635 0.0014 -0.0612 -0.0725 0.0541 -0.0087 -0.0035 0.0129 -0.0274 0.0072 23 FE2 3d1- 0.0032 0.0167 0.0374 -0.0075 -0.0625 -0.0559 -0.0015 -0.0181 0.0984 -0.4099 24 FE2 3d1- 0.0003 0.0268 0.0360 -0.0094 -0.0746 -0.0367 0.0005 -0.0054 0.0569 -0.0941 25 FE2 3d1- 0.0274 0.0982 0.0252 -0.0784 -0.1815 -0.0579 0.0006 0.0380 0.0783 0.0051 26 FE2 4f3- 0.0000 0.0002 0.0001 -0.0001 -0.0004 -0.0001 0.0020 -0.0004 0.0000 0.0000 27 FE2 4f2- -0.0007 0.0012 -0.0002 0.0001 -0.0011 -0.0015 0.0002 0.0011 -0.0021 0.0008 28 FE2 4f1- 0.0005 -0.0007 0.0003 0.0000 0.0002 -0.0008 -0.0003 -0.0017 0.0002 0.0002 29 H23 1s -0.0445 0.0338 -0.1482 0.0353 0.0001 -0.0850 -0.0540 -0.2760 0.1459 0.0142 30 H23 1s -0.0844 0.0124 0.0712 0.0963 -0.1153 -0.0392 -0.0249 -0.1044 0.0654 0.0148 31 O1 2py 0.0269 -0.0165 0.0034 -0.0041 0.0095 -0.4533 0.3678 0.0567 -0.0662 0.0817 32 O1 2py 0.0134 -0.0119 0.0096 0.0064 -0.0027 -0.3748 0.3124 0.0485 -0.0597 0.0736 33 O1 2py -0.0820 0.0095 0.0916 0.0899 -0.1120 -0.0929 0.0881 0.0130 -0.0097 0.0129 34 O1 3d2- -0.0009 0.0003 0.0002 -0.0001 -0.0001 -0.0009 0.0037 0.0011 -0.0010 0.0014 35 O1 3d1- 0.0005 0.0009 -0.0001 -0.0004 -0.0003 0.0022 -0.0020 -0.0003 0.0005 -0.0004 36 O23 1s 0.2704 -0.1802 0.5176 -0.1210 0.0408 0.0204 -0.0168 -0.0856 0.0523 0.0071 37 O23 1s -0.3900 0.2265 -0.5427 0.2111 -0.1344 -0.0875 0.0323 0.1822 -0.0713 -0.0018 38 O23 2px -0.0352 0.0189 0.0329 -0.0100 -0.0127 0.4652 0.6471 0.0530 -0.1370 -0.0833 39 O23 2px -0.0431 0.0213 0.0239 0.0024 -0.0269 0.3801 0.5430 0.0468 -0.1090 -0.0767 40 O23 2px 0.0138 0.0072 -0.0025 -0.0240 0.0037 0.0917 0.1387 -0.0076 -0.0235 -0.0101 41 O23 2py -0.0105 0.0031 0.0556 -0.0235 -0.0047 -0.0658 -0.2407 0.6497 -0.2878 0.0215 42 O23 2py -0.0502 0.0180 0.0577 0.0179 -0.0573 -0.0583 -0.2041 0.5499 -0.2395 0.0167 43 O23 2py -0.1366 0.0172 0.1696 0.1410 -0.1946 -0.0287 -0.0630 0.1219 -0.0428 0.0064 44 O23 2pz -0.0377 -0.0728 -0.0440 0.0051 0.0229 0.0329 0.1066 0.3732 0.6946 -0.0460 45 O23 2pz -0.0494 -0.0936 -0.0292 0.0397 0.0602 0.0385 0.0885 0.3007 0.5567 -0.0411 46 O23 2pz 0.1031 0.1444 -0.0379 -0.1922 -0.2142 -0.0527 0.0286 0.1103 0.1308 -0.0173 47 O23 3d2- -0.0096 0.0062 -0.0174 0.0046 -0.0021 -0.0068 -0.0065 -0.0123 0.0068 0.0020 48 O23 3d1- -0.0014 -0.0054 0.0008 0.0020 0.0043 0.0005 0.0013 -0.0048 0.0015 0.0005 49 O23 3d0 0.0007 -0.0005 0.0083 -0.0014 -0.0012 0.0023 0.0018 0.0121 -0.0126 -0.0020 50 O23 3d1+ -0.0016 -0.0041 0.0001 0.0017 0.0028 -0.0025 -0.0038 -0.0003 0.0014 0.0007 51 O23 3d2+ 0.0045 -0.0031 0.0103 -0.0028 0.0010 0.0034 -0.0036 0.0113 -0.0049 0.0004 52 N12 1s 0.0725 0.0408 -0.0536 -0.0981 -0.0057 0.0100 0.0017 0.0053 0.0078 -0.0045 53 N12 2px -0.1810 -0.1002 0.1342 0.2491 0.0115 -0.0248 -0.0015 -0.0113 -0.0166 0.0083 54 N12 2px -0.1796 -0.0964 0.1400 0.2475 -0.0014 -0.0327 -0.0078 -0.0137 -0.0151 0.0177 55 N12 2py -0.3081 -0.1706 0.2298 0.4249 0.0196 -0.0413 -0.0083 -0.0223 -0.0330 0.0200 56 N12 2py -0.3902 -0.2154 0.2838 0.5350 0.0270 -0.0465 -0.0055 -0.0210 -0.0377 0.0329 57 N12 2pz -0.2577 -0.1423 0.1911 0.3544 0.0161 -0.0296 -0.0054 -0.0174 -0.0235 0.0175 58 N12 2pz -0.3023 -0.1745 0.2195 0.4208 0.0380 -0.0343 -0.0088 -0.0292 -0.0522 0.0262 59 N3 2py 0.0024 0.0013 -0.0011 -0.0029 -0.0002 0.0007 0.0007 -0.0020 -0.0021 0.0028 60 N3 2py -0.0397 -0.0254 0.0200 0.0537 0.0162 0.0041 -0.0011 0.0038 -0.0045 0.0008 61 N45 1s 0.0158 -0.0535 -0.0404 0.0071 0.1187 0.0129 -0.0011 -0.0041 -0.0152 -0.0012 62 N45 2px -0.0403 0.1314 0.0999 -0.0155 -0.2989 -0.0317 0.0050 0.0075 0.0310 -0.0012 63 N45 2px -0.0541 0.1232 0.1089 0.0034 -0.2920 -0.0187 0.0062 0.0062 0.0385 0.0015 64 N45 2py -0.0690 0.2241 0.1709 -0.0269 -0.5116 -0.0514 0.0032 0.0170 0.0622 0.0032 65 N45 2py -0.0912 0.2931 0.2149 -0.0351 -0.6552 -0.0609 0.0036 0.0238 0.0630 0.0000 66 N45 2pz 0.0572 -0.1843 -0.1400 0.0216 0.4187 0.0359 -0.0032 -0.0100 -0.0462 -0.0041 67 N45 2pz 0.0432 -0.2074 -0.1421 0.0486 0.4615 0.0768 -0.0038 -0.0376 -0.0731 0.0008 68 N6 2py 0.0005 -0.0021 -0.0013 0.0001 0.0039 0.0018 0.0020 0.0009 0.0039 0.0026 69 N6 2py 0.0023 0.0350 0.0102 -0.0194 -0.0652 -0.0138 0.0003 0.0054 -0.0041 -0.0014 Orbital 11 12 13 14 15 16 17 18 19 20 Occ. No. 1.0027 1.0027 1.0026 0.0216 0.0191 0.0182 0.0135 0.0092 0.0069 0.0063 1 FE1 2py -0.0006 0.0009 0.0004 0.0075 0.0083 0.0176 -0.0001 0.0345 -0.0088 0.0332 2 FE1 2py -0.0045 0.0070 0.0027 0.0607 0.0683 0.1447 -0.0009 0.3056 -0.0802 0.3102 3 FE1 2py 0.0015 -0.0058 -0.0035 -0.0198 -0.0065 -0.0340 0.0006 -0.1810 0.0665 -0.2456 4 FE1 2py 0.0230 -0.0312 0.0274 -0.0081 -0.1903 -0.3845 0.0069 -0.3400 0.0185 -0.6054 5 FE1 2py -0.0262 0.0486 0.0133 0.0115 0.0262 0.0156 0.0034 -0.0442 -0.1280 0.0787 6 FE1 3d2- 0.7872 -0.1643 -0.2515 0.0833 -0.0165 -0.0257 -0.0039 -0.1713 0.1957 0.3352 7 FE1 3d2- 0.2353 -0.0400 -0.0773 -0.0651 -0.0062 0.0059 0.0035 0.2269 -0.2622 -0.6489 8 FE1 3d2- -0.0035 0.0316 0.0489 0.0792 0.0234 0.0416 -0.0049 0.0575 -0.1422 0.0132 9 FE1 3d1- -0.1021 -0.8114 -0.1731 -0.0662 0.0340 -0.0318 0.0027 -0.1056 -0.4004 0.2585 10 FE1 3d1- -0.0405 -0.2515 -0.0530 0.0328 -0.0564 0.0164 -0.0035 0.1511 0.7220 -0.5694 11 FE1 3d1- -0.0561 0.0985 -0.0113 -0.0478 0.1170 0.2088 -0.0029 0.0589 0.0658 0.2945 12 FE1 4f3- 0.0000 0.0001 0.0000 0.0001 0.0001 0.0002 0.0098 0.0001 0.0001 0.0003 13 FE1 4f2- 0.0003 -0.0003 -0.0003 0.0048 -0.0002 0.0011 -0.0001 -0.0054 -0.0036 0.0033 14 FE1 4f1- -0.0001 0.0002 -0.0002 -0.0026 0.0021 0.0059 0.0002 -0.0014 -0.0131 0.0082 15 FE2 2py 0.0011 -0.0004 0.0021 0.0176 -0.0049 -0.0202 0.0001 0.0319 -0.0215 -0.0138 16 FE2 2py 0.0083 -0.0029 0.0151 0.1417 -0.0394 -0.1653 0.0011 0.2765 -0.1935 -0.1266 17 FE2 2py -0.0004 0.0013 -0.0081 -0.0373 0.0155 0.0410 0.0016 -0.1700 0.1464 0.0959 18 FE2 2py -0.0364 0.0381 -0.0255 -0.3484 0.0994 0.5286 -0.0328 -0.4234 0.3453 0.4125 19 FE2 2py 0.0234 -0.0194 0.0550 0.0666 -0.0281 0.0008 -0.0096 -0.1172 -0.0396 -0.0185 20 FE2 3d2- -0.3939 -0.1152 -0.4180 0.0754 0.0172 0.1019 0.0011 -0.1339 -0.0295 -0.2338 21 FE2 3d2- -0.0832 -0.0328 -0.0815 -0.0721 -0.0161 -0.0983 -0.0008 0.2055 0.0854 0.4413 22 FE2 3d2- 0.0004 0.0276 0.0449 -0.0561 -0.0002 -0.1297 -0.0158 0.1260 -0.0921 0.1046 23 FE2 3d1- 0.0308 -0.3153 0.7515 0.0720 -0.0140 0.0098 -0.0032 0.0998 0.2431 0.0821 24 FE2 3d1- 0.0005 -0.0672 0.1549 -0.0545 0.0191 -0.0113 0.0050 -0.1720 -0.4753 -0.1991 25 FE2 3d1- -0.0510 0.0632 -0.0935 -0.2430 0.0602 0.2038 -0.0266 -0.0294 0.0716 0.2647 26 FE2 4f3- -0.0001 0.0000 -0.0001 0.0001 0.0000 0.0001 0.0103 0.0000 0.0001 0.0001 27 FE2 4f2- 0.0005 0.0002 0.0008 -0.0048 -0.0001 -0.0022 0.0001 0.0089 0.0005 0.0041 28 FE2 4f1- 0.0003 0.0003 -0.0007 -0.0007 -0.0016 -0.0049 0.0002 -0.0071 -0.0130 0.0031 29 H23 1s -0.0030 -0.0237 -0.0503 -0.0327 -0.5407 0.2007 -0.0056 0.1760 0.1036 0.0099 30 H23 1s 0.0022 -0.0436 -0.0919 -0.0897 -0.6608 0.2476 -0.0171 0.1460 0.0641 -0.0097 31 O1 2py -0.0176 0.0004 0.0015 0.6364 -0.0682 0.1902 -0.5517 -0.2008 -0.0570 0.0016 32 O1 2py -0.0178 -0.0043 -0.0009 -0.3658 0.0562 -0.1374 0.5221 0.2488 0.1463 -0.0005 33 O1 2py -0.0017 -0.0289 -0.0507 -0.1775 0.0356 -0.0551 0.3440 0.1967 0.1690 -0.0385 34 O1 3d2- -0.0009 -0.0005 0.0003 0.0131 0.0080 -0.0028 0.0422 0.0588 0.1108 -0.0067 35 O1 3d1- 0.0013 0.0005 -0.0002 0.0096 -0.0042 -0.0086 -0.0043 -0.0025 -0.0693 -0.1466 36 O23 1s 0.0080 -0.0484 -0.0972 0.1938 -0.3486 0.1211 -0.0016 1.1053 0.0433 0.0737 37 O23 1s -0.0236 0.0849 0.1331 -0.1568 0.2571 -0.0134 -0.0079 0.2324 -0.1036 0.1031 38 O23 2px 0.0160 0.0238 0.0646 -0.7446 -0.4655 0.0130 -0.9120 0.0001 -0.0938 0.0219 39 O23 2px 0.0125 0.0360 0.0650 0.3668 0.0546 0.1033 0.8517 -0.0964 -0.0997 0.0455 40 O23 2px 0.0014 0.0302 0.0335 0.2060 -0.0282 0.0395 0.5411 0.0137 -0.0927 0.0356 41 O23 2py -0.0064 0.0427 0.1150 0.0366 -0.9614 0.4106 0.5264 -0.4203 -0.2494 0.0638 42 O23 2py -0.0127 0.0539 0.1115 -0.1283 0.2183 -0.1058 -0.5024 0.3525 0.0835 0.0456 43 O23 2py -0.0043 -0.0051 -0.0455 -0.0657 0.0482 -0.0408 -0.3327 0.4463 0.1830 0.0008 44 O23 2pz -0.1272 0.0995 -0.1006 0.2297 -0.4278 -1.0875 -0.0098 -0.1204 0.0811 0.2508 45 O23 2pz -0.1147 0.0933 -0.0777 -0.0659 0.2467 0.5849 0.0138 0.1358 -0.1209 -0.0550 46 O23 2pz -0.0716 0.1012 -0.0551 -0.1958 0.2150 0.2644 0.0138 0.2027 -0.1393 -0.0451 47 O23 3d2- -0.0006 -0.0023 -0.0043 0.0036 -0.0561 0.0187 -0.0436 0.1258 0.1824 -0.0287 48 O23 3d1- 0.0036 -0.0051 0.0021 0.0029 -0.0110 -0.0137 0.0046 -0.0329 0.0061 -0.1368 49 O23 3d0 0.0022 0.0011 0.0029 -0.0077 0.0376 -0.0391 0.0002 0.1003 -0.2152 0.0402 50 O23 3d1+ 0.0004 -0.0034 0.0014 -0.0109 -0.0006 0.0032 -0.0103 -0.0165 0.0840 0.0911 51 O23 3d2+ -0.0006 0.0008 0.0029 0.0122 0.0436 -0.0145 -0.0695 -0.0016 0.0218 0.0067 52 N12 1s -0.0082 0.0175 0.0051 0.0155 0.0051 0.0235 -0.0002 0.0359 -0.0177 0.0352 53 N12 2px 0.0301 -0.0498 -0.0179 -0.0356 -0.0125 -0.0474 0.0088 -0.0485 0.0304 -0.1308 54 N12 2px 0.0313 -0.0811 -0.0371 -0.0393 -0.0397 -0.0439 -0.0138 -0.0112 0.1598 -0.1974 55 N12 2py 0.0428 -0.0915 -0.0288 -0.0550 -0.0317 -0.0987 -0.0039 -0.1093 0.1066 -0.2175 56 N12 2py 0.0801 -0.1719 -0.0560 -0.0361 -0.0611 -0.0817 0.0080 0.1010 0.1969 -0.4215 57 N12 2pz 0.0312 -0.0771 -0.0239 -0.0341 -0.0214 -0.0644 0.0004 -0.0865 0.0994 -0.1641 58 N12 2pz 0.0717 -0.1424 -0.0353 -0.0227 -0.0863 -0.1370 0.0012 0.0324 0.1243 -0.4173 59 N3 2py -0.0045 -0.0026 0.0011 0.0034 -0.0048 -0.0080 0.0045 -0.0127 0.0250 0.0047 60 N3 2py 0.0127 -0.0153 0.0037 0.0118 0.0061 -0.0003 -0.0079 0.0606 -0.0395 -0.0368 61 N45 1s 0.0088 -0.0071 0.0258 0.0312 -0.0114 -0.0247 0.0003 0.0320 -0.0562 -0.0318 62 N45 2px -0.0243 0.0172 -0.0728 -0.0665 0.0182 0.0414 0.0104 -0.0434 0.1221 0.0951 63 N45 2px -0.0247 0.0134 -0.0903 -0.0127 0.0095 0.0817 0.0099 -0.0235 0.1064 0.0271 64 N45 2py -0.0412 0.0333 -0.1268 -0.1141 0.0398 0.1033 -0.0075 -0.0929 0.2274 0.1479 65 N45 2py -0.0637 0.0502 -0.1922 -0.0860 0.0160 0.0721 -0.0101 0.1012 0.1421 0.1668 66 N45 2pz 0.0308 -0.0269 0.1025 0.0711 -0.0254 -0.0732 0.0010 0.0785 -0.1828 -0.1095 67 N45 2pz 0.0579 -0.0500 0.1514 0.2011 -0.0451 -0.1231 0.0162 -0.0535 -0.1446 -0.2296 68 N6 2py 0.0005 0.0017 -0.0001 0.0011 0.0040 0.0155 0.0061 -0.0093 0.0084 -0.0084 69 N6 2py -0.0099 0.0128 -0.0163 -0.0320 -0.0006 -0.0367 -0.0022 0.0707 -0.0182 0.0622 Orbital 21 22 23 24 25 26 27 28 29 30 Occ. No. 0.0058 0.0054 0.0048 0.0039 0.0037 0.0034 0.0032 0.0032 0.0031 0.0028 1 FE1 2py -0.0371 -0.0044 0.0443 0.0306 0.0040 -0.0137 0.0000 -0.0041 0.0002 -0.0311 2 FE1 2py -0.3490 -0.0441 0.4300 0.3053 0.0417 -0.1367 -0.0006 -0.0341 0.0025 -0.3389 3 FE1 2py 0.2969 0.0340 -0.4100 -0.3417 -0.0493 0.1583 0.0005 0.0527 -0.0025 0.4143 4 FE1 2py 0.4737 -0.0560 -0.4964 0.2411 -0.5441 0.2046 -0.0043 0.1910 0.0090 -0.4300 5 FE1 2py 0.1984 -0.1184 -0.1402 0.0293 0.2882 -0.0639 -0.0002 -0.0369 -0.0007 -0.0178 6 FE1 3d2- -0.0223 -0.3254 -0.0632 -0.0533 -0.0244 -0.0323 -0.0014 0.0041 0.0003 -0.1863 7 FE1 3d2- -0.0407 0.6737 0.1055 0.0966 -0.0475 0.0504 0.0037 -0.0391 -0.0021 0.4408 8 FE1 3d2- -0.0425 0.0518 0.0913 -0.0672 0.0023 -0.0342 -0.0022 -0.0332 0.0003 -0.3245 9 FE1 3d1- 0.2267 0.0287 0.1708 0.0370 -0.0297 0.0360 0.0000 0.0295 0.0006 0.1081 10 FE1 3d1- -0.5135 0.0503 -0.3270 -0.1121 -0.1004 -0.1236 0.0009 -0.1226 -0.0036 -0.2413 11 FE1 3d1- -0.0513 -0.0300 0.0418 -0.2016 0.1273 -0.0592 -0.0017 0.0929 0.0017 0.3890 12 FE1 4f3- 0.0000 0.0001 -0.0005 0.0001 0.0010 -0.0007 0.0065 0.0014 -0.0555 0.0000 13 FE1 4f2- 0.0008 0.0119 -0.0022 -0.0252 -0.0159 -0.0081 0.0007 -0.0299 -0.0013 0.0650 14 FE1 4f1- -0.0216 -0.0036 -0.0226 -0.0558 -0.0049 -0.0317 0.0004 -0.0524 -0.0019 -0.0655 15 FE2 2py 0.0205 -0.0423 -0.0223 0.0257 -0.0103 0.0130 0.0004 -0.0097 -0.0004 0.0105 16 FE2 2py 0.1881 -0.3952 -0.2081 0.2496 -0.0999 0.1343 0.0041 -0.0919 -0.0036 0.1141 17 FE2 2py -0.1604 0.3459 0.2089 -0.2803 0.1069 -0.1535 -0.0053 0.1215 0.0047 -0.1324 18 FE2 2py -0.3436 0.5294 0.2710 0.2267 0.1857 -0.4895 -0.0107 0.3095 0.0083 0.3191 19 FE2 2py -0.2312 0.0800 0.1334 0.0230 0.0107 0.3571 0.0083 -0.1240 -0.0028 -0.0984 20 FE2 3d2- 0.0273 -0.2115 0.2795 -0.0508 -0.0396 0.0251 0.0013 -0.0101 -0.0006 0.0745 21 FE2 3d2- 0.0336 0.4676 -0.5916 0.0838 0.0566 -0.1751 -0.0045 0.0093 0.0008 -0.1749 22 FE2 3d2- -0.0297 -0.0387 -0.1611 -0.0377 0.0066 0.0094 0.0024 -0.0619 -0.0028 0.1611 23 FE2 3d1- 0.3271 0.1812 0.1551 -0.0484 -0.0482 -0.0432 0.0006 -0.0221 -0.0005 0.0343 24 FE2 3d1- -0.7163 -0.4265 -0.2393 0.1472 0.1594 0.2879 0.0010 0.0830 0.0027 -0.0788 25 FE2 3d1- -0.0630 0.1127 -0.0980 0.2316 0.1068 -0.1748 0.0029 -0.0510 -0.0022 0.2581 26 FE2 4f3- 0.0004 0.0000 -0.0003 0.0004 0.0000 0.0001 -0.0603 -0.0010 -0.0149 0.0007 27 FE2 4f2- 0.0083 -0.0106 -0.0022 0.0354 0.0041 0.0297 0.0002 0.0276 0.0013 0.0188 28 FE2 4f1- -0.0032 0.0172 0.0118 -0.0422 -0.0126 -0.0127 0.0003 -0.0326 -0.0012 -0.0106 29 H23 1s 0.0932 -0.1545 0.0765 0.3841 0.0520 0.0679 -0.0011 0.0385 -0.0002 0.0616 30 H23 1s 0.0615 -0.1067 0.0338 0.2360 -0.0326 -0.0169 -0.0018 0.0921 0.0015 0.0580 31 O1 2py -0.0150 0.1700 -0.1015 0.0594 0.0041 -0.0281 0.0434 -0.0599 0.0674 0.0276 32 O1 2py 0.0249 -0.3057 0.1873 -0.1674 -0.0112 0.0463 -0.0784 0.1019 -0.1194 -0.0526 33 O1 2py 0.0392 -0.1657 0.1183 -0.0865 -0.1178 -0.1051 0.1028 -0.0192 0.1406 0.1331 34 O1 3d2- 0.0279 -0.1915 0.1585 -0.2439 -0.1050 -0.1055 0.3227 -0.2867 0.4575 0.2501 35 O1 3d1- 0.1521 0.0119 0.1689 -0.0232 0.0288 -0.1309 0.4725 0.0381 -0.3173 -0.6463 36 O23 1s 0.0414 0.0735 -0.0592 -0.5139 0.4573 0.4810 -0.0040 0.6168 0.0224 -0.1324 37 O23 1s 0.0285 -0.0385 -0.0728 -0.1772 0.4626 0.5432 -0.0050 0.8006 0.0300 -0.2230 38 O23 2px -0.0166 -0.1847 0.0804 -0.1866 -0.0640 -0.0329 0.0728 -0.0447 0.1191 -0.0372 39 O23 2px 0.0246 0.1047 -0.0904 0.5442 0.1553 0.1526 -0.1316 0.1524 -0.2086 0.0860 40 O23 2px 0.0087 0.0752 -0.0740 0.1121 0.0028 -0.0289 0.1758 0.0746 0.2486 -0.0414 41 O23 2py -0.0660 0.0478 -0.0681 -0.1842 -0.0990 -0.1199 -0.0398 -0.1899 -0.0780 -0.0072 42 O23 2py 0.1007 -0.4694 0.2229 0.5768 0.2417 0.3617 0.0702 0.4568 0.1406 0.0404 43 O23 2py 0.0992 -0.1814 0.1160 0.0236 -0.2287 -0.2188 -0.1096 0.0966 -0.1435 0.1907 44 O23 2pz -0.0851 0.2184 0.3419 0.0273 -0.0330 0.0303 0.0017 0.0115 -0.0005 0.0873 45 O23 2pz 0.5574 -0.3325 -0.6045 -0.0566 -0.0256 -0.0614 -0.0051 -0.0107 0.0021 -0.3151 46 O23 2pz 0.7792 -0.5043 -0.8779 0.0364 -0.0844 0.0645 0.0014 -0.0136 -0.0010 0.2412 47 O23 3d2- 0.0961 -0.1386 0.1204 0.6203 -0.0432 -0.1201 -0.3030 -0.5705 -0.4877 0.1790 48 O23 3d1- -0.3556 0.1446 0.4618 0.0017 0.2484 -0.2412 -0.4793 0.0314 0.3191 -0.2071 49 O23 3d0 -0.1043 0.1821 -0.1650 -0.2682 -0.0746 -0.2562 0.0207 -1.0078 -0.0363 -0.2054 50 O23 3d1+ -0.3804 0.0698 0.0684 0.0309 0.1095 -0.0061 0.8221 0.0524 -0.5561 0.6197 51 O23 3d2+ -0.0207 -0.1433 0.1163 -0.6395 -0.0941 -0.0334 -0.5459 0.0281 -0.8134 0.1805 52 N12 1s -0.0597 0.0185 0.0232 0.0241 -0.2421 0.0205 -0.0005 0.0256 0.0006 -0.0109 53 N12 2px 0.0995 0.0140 -0.0518 -0.0266 0.3756 -0.0279 0.0020 -0.0553 -0.0022 0.0422 54 N12 2px -0.1419 0.1376 -0.0654 0.0414 -0.6671 0.0573 0.0297 0.1591 -0.0726 0.0700 55 N12 2py 0.1518 -0.0126 -0.1142 -0.0522 0.6603 -0.0539 0.0019 -0.0982 -0.0022 0.0221 56 N12 2py -0.2745 0.2486 -0.1153 0.0580 -1.2045 0.0899 -0.0227 0.1733 0.0492 -0.1007 57 N12 2pz 0.1117 -0.0225 -0.1097 -0.0546 0.5382 -0.0503 0.0016 -0.0793 -0.0020 0.0070 58 N12 2pz -0.1944 0.2138 -0.0866 0.0987 -1.0045 0.0844 -0.0029 0.0959 0.0039 -0.2641 59 N3 2py -0.0096 -0.0168 -0.0103 -0.0013 0.0042 -0.0024 0.0005 -0.0012 -0.0003 -0.0235 60 N3 2py -0.0127 0.0071 -0.0004 -0.0031 -0.0261 -0.0041 0.0189 -0.0457 -0.0451 -0.1111 61 N45 1s 0.0110 -0.0588 -0.0387 0.0212 -0.0076 -0.2361 -0.0048 0.0675 0.0017 0.0377 62 N45 2px -0.0055 0.1534 0.0379 -0.0231 0.0164 0.3415 0.0062 -0.1142 -0.0028 -0.0642 63 N45 2px 0.1498 0.0981 -0.0332 0.0089 -0.0501 -0.6751 -0.1064 0.2835 0.0099 0.0566 64 N45 2py 0.0283 0.2580 0.1075 -0.0480 0.0237 0.5966 0.0131 -0.2021 -0.0051 -0.0987 65 N45 2py 0.2366 0.1781 -0.1431 0.0247 -0.0626 -1.3008 0.0238 0.4219 0.0095 0.2171 66 N45 2pz -0.0300 -0.2157 -0.1112 0.0501 -0.0135 -0.5027 -0.0106 0.1699 0.0042 0.0803 67 N45 2pz -0.1657 -0.1954 0.1473 -0.0837 0.0047 0.9906 0.0190 -0.2607 -0.0061 -0.2807 68 N6 2py 0.0185 -0.0034 0.0217 -0.0038 -0.0026 0.0070 -0.0003 -0.0036 -0.0001 0.0055 69 N6 2py -0.0136 0.0103 -0.0377 0.0045 0.0116 -0.0439 -0.0506 -0.0452 -0.0005 0.0563 Orbital 31 32 33 34 35 36 37 38 39 40 Occ. No. 0.0025 0.0024 0.0022 0.0021 0.0020 0.0020 0.0020 0.0019 0.0019 0.0011 1 FE1 2py 0.0045 -0.0602 0.0432 -0.0110 0.0008 0.0006 0.0074 -0.0012 0.0214 -0.0155 2 FE1 2py 0.0466 -0.6872 0.5273 -0.1295 0.0166 0.0073 0.0863 -0.0147 0.2607 -0.2287 3 FE1 2py -0.0626 0.8475 -0.6791 0.1809 -0.0135 -0.0106 -0.1233 0.0197 -0.3619 0.4236 4 FE1 2py -0.0337 -0.1699 0.5271 -0.0592 -0.2107 0.0323 0.3368 -0.0119 0.3982 -1.6237 5 FE1 2py 0.0734 -0.0444 0.0708 0.0262 -0.0476 0.0000 0.0324 0.0048 -0.0203 -0.0526 6 FE1 3d2- 0.1043 0.1136 -0.0444 -0.0094 0.0037 0.0000 -0.0037 0.0034 -0.0473 -0.1244 7 FE1 3d2- -0.2565 -0.3596 0.1315 -0.0032 0.0079 -0.0022 -0.0103 -0.0097 0.1320 0.4980 8 FE1 3d2- 0.1293 0.1621 -0.0609 0.0382 0.0667 -0.0038 -0.0745 0.0032 -0.1171 -0.1684 9 FE1 3d1- -0.0456 0.0656 -0.0478 0.0130 -0.0071 0.0014 0.0159 -0.0004 0.0140 -0.2145 10 FE1 3d1- 0.1115 -0.2830 0.1432 -0.0741 0.0463 -0.0066 -0.0720 -0.0006 -0.0285 0.8484 11 FE1 3d1- -0.0305 -0.1482 -0.0820 0.0244 0.1049 -0.0106 -0.0725 0.0006 -0.0143 -0.5039 12 FE1 4f3- 0.0003 -0.0112 -0.0120 0.0071 0.0057 0.0545 -0.0135 0.9940 0.0580 0.0001 13 FE1 4f2- -0.0740 -0.2031 0.1570 -0.0538 0.2830 -0.0341 -0.3672 0.0429 -0.8163 -0.1159 14 FE1 4f1- 0.0552 -0.5752 -0.7258 0.3140 -0.0491 0.0048 0.0566 -0.0144 -0.0407 -0.0542 15 FE2 2py 0.0251 -0.0161 -0.0235 -0.0626 0.0307 -0.0031 -0.0292 -0.0017 0.0224 0.0110 16 FE2 2py 0.2768 -0.1740 -0.2721 -0.7371 0.3657 -0.0368 -0.3482 -0.0210 0.2751 0.1570 17 FE2 2py -0.3434 0.2226 0.3347 0.9082 -0.4852 0.0490 0.4610 0.0276 -0.3580 -0.2824 18 FE2 2py 0.3436 0.0269 -0.2765 -0.2244 0.5276 -0.0510 -0.4720 -0.0189 0.1765 0.9234 19 FE2 2py 0.0693 0.0200 -0.0734 -0.0254 0.0217 0.0002 -0.0183 -0.0031 -0.0120 0.0792 20 FE2 3d2- 0.2511 -0.0061 0.0550 0.0789 -0.0209 0.0076 0.0723 0.0044 -0.0569 0.0575 21 FE2 3d2- -0.6079 -0.0272 -0.1463 -0.2707 0.0611 -0.0205 -0.2016 -0.0139 0.1734 -0.1954 22 FE2 3d2- 0.2970 0.0237 0.0957 0.0424 -0.0608 0.0144 0.1897 0.0126 -0.0435 -0.3964 23 FE2 3d1- 0.1446 -0.0305 -0.0190 -0.0678 0.0136 0.0016 0.0146 -0.0003 0.0053 -0.0810 24 FE2 3d1- -0.3345 0.1411 0.0591 0.2880 -0.0451 -0.0023 -0.0176 0.0035 -0.0523 0.2994 25 FE2 3d1- 0.3047 -0.0351 -0.0430 0.0699 0.1233 -0.0088 -0.0325 0.0050 -0.0437 -0.0756 26 FE2 4f3- 0.0018 -0.0008 0.0005 -0.0017 -0.0110 -0.9912 0.0948 0.0554 -0.0018 0.0003 27 FE2 4f2- 0.1475 0.0461 0.0991 0.5072 0.0891 -0.0748 -0.7440 -0.0277 0.3299 -0.0593 28 FE2 4f1- 0.0489 -0.0716 -0.0004 -0.2683 -0.8737 -0.0230 -0.3547 0.0087 -0.1052 0.0221 29 H23 1s -0.1308 0.0730 -0.0571 0.0818 -0.0544 0.0020 0.0185 0.0035 -0.0562 -0.0605 30 H23 1s -0.0592 0.1471 0.1542 0.0117 0.1640 -0.0010 0.0051 -0.0051 0.1674 0.3375 31 O1 2py -0.0931 -0.0255 0.0147 -0.0328 0.0290 -0.0126 -0.0267 0.0059 0.0625 -0.0331 32 O1 2py 0.1881 0.0431 -0.0412 0.0724 -0.0732 0.0192 0.0564 -0.0029 -0.1450 0.0997 33 O1 2py -0.2694 -0.0454 -0.0355 -0.0184 -0.0150 0.0230 -0.0270 -0.0320 -0.0191 0.1939 34 O1 3d2- -0.5214 -0.0301 0.0085 0.0005 0.0226 -0.0374 -0.0767 0.0179 0.1766 -0.0438 35 O1 3d1- -0.2351 0.1311 -0.1208 -0.0489 0.0741 -0.0426 -0.1317 -0.0213 -0.0240 0.1410 36 O23 1s 0.3462 0.5853 -0.0869 0.4702 -0.1426 0.0155 0.1595 0.0165 -0.2010 -0.5259 37 O23 1s 0.5719 0.7510 -0.0718 0.5759 -0.1346 0.0140 0.1682 0.0121 -0.1048 -0.8204 38 O23 2px 0.0941 -0.0689 0.0023 -0.0509 -0.0067 -0.0147 0.0035 0.0176 -0.0265 0.0130 39 O23 2px -0.2064 0.2813 0.0137 0.1863 0.0286 0.0192 0.0187 -0.0211 0.0780 -0.1834 40 O23 2px 0.1525 0.1575 0.0313 0.0912 0.0034 0.0483 0.0596 -0.0448 -0.0478 -0.3283 41 O23 2py -0.0215 -0.1685 0.0311 -0.1581 0.0527 0.0030 -0.0563 -0.0152 0.0782 -0.0365 42 O23 2py 0.0174 0.5703 -0.0526 0.4769 -0.1088 0.0046 0.1597 0.0255 -0.1555 -0.1345 43 O23 2py -0.2821 0.1859 -0.0357 0.1029 -0.0082 -0.0175 0.0477 0.0408 -0.1069 -0.1442 44 O23 2pz 0.0625 -0.0878 0.0383 0.1116 0.0470 -0.0030 -0.0184 0.0019 -0.0401 0.2921 45 O23 2pz -0.1788 0.2503 -0.0725 -0.3070 -0.1934 0.0194 0.1595 -0.0055 0.1543 -1.3268 46 O23 2pz 0.0450 -0.2516 0.3558 0.1555 -0.1830 0.0124 0.2412 0.0179 0.0141 -1.2297 47 O23 3d2- -0.3385 0.2500 -0.1277 0.2678 -0.1475 0.0329 0.0391 -0.0224 -0.1124 -0.1780 48 O23 3d1- -0.0533 0.4936 -0.5474 -0.4148 0.1635 0.0012 -0.2516 0.0197 0.0307 -0.6298 49 O23 3d0 0.5341 0.2117 0.1058 0.0755 0.0708 0.0069 0.0708 0.0027 -0.0053 -0.0717 50 O23 3d1+ 0.2412 0.1323 -0.1746 -0.1840 0.0062 -0.0463 0.0176 -0.0405 0.0401 -0.5287 51 O23 3d2+ -0.4072 -0.1811 0.0890 -0.1518 0.1108 0.0335 -0.1185 -0.0665 0.2642 0.0510 52 N12 1s 0.0015 0.0492 -0.0341 0.0069 -0.0062 0.0000 -0.0009 0.0009 -0.0159 0.0211 53 N12 2px -0.0243 -0.1090 0.0748 -0.0149 0.0052 0.0013 0.0029 0.0002 0.0380 -0.0550 54 N12 2px -0.0504 -0.0354 0.0337 -0.0220 -0.0043 0.0028 0.0273 0.0381 0.0617 -0.0817 55 N12 2py -0.0111 -0.1966 0.1459 -0.0336 0.0068 0.0005 0.0150 -0.0065 0.0789 -0.1670 56 N12 2py -0.0017 0.0382 0.0229 0.0120 -0.0214 0.0027 0.0359 -0.0193 0.0121 0.1103 57 N12 2pz -0.0003 -0.1544 0.0993 -0.0249 0.0085 -0.0001 0.0022 -0.0034 0.0485 -0.0983 58 N12 2pz 0.0015 0.0489 0.0107 0.0001 -0.0380 0.0056 0.0351 -0.0036 0.0442 -0.0185 59 N3 2py 0.0142 -0.0025 0.0066 -0.0037 -0.0012 0.0012 0.0046 0.0014 0.0069 -0.0212 60 N3 2py 0.0419 0.0518 -0.0214 0.0240 -0.0061 0.0013 -0.0068 0.0240 -0.0414 0.1416 61 N45 1s 0.0167 0.0035 0.0115 0.0357 -0.0149 0.0011 0.0118 0.0007 -0.0144 0.0139 62 N45 2px -0.0648 -0.0139 -0.0365 -0.0832 0.0370 -0.0061 -0.0377 -0.0037 0.0379 -0.0080 63 N45 2px -0.0561 -0.0086 -0.0210 -0.0395 0.0537 -0.0368 -0.0720 -0.0045 0.0419 0.1624 64 N45 2py -0.0399 -0.0292 -0.0626 -0.1533 0.0789 -0.0068 -0.0739 -0.0041 0.0683 0.0178 65 N45 2py 0.1207 0.0166 -0.0215 -0.0110 0.0476 0.0155 -0.0459 -0.0035 0.0115 0.0396 66 N45 2pz 0.0158 0.0292 0.0445 0.1197 -0.0474 0.0050 0.0452 0.0034 -0.0487 -0.0031 67 N45 2pz -0.2112 0.0312 0.0235 0.0352 -0.0727 0.0101 0.0652 0.0007 -0.0334 -0.1168 68 N6 2py 0.0361 -0.0028 0.0000 -0.0053 0.0079 -0.0016 -0.0044 -0.0009 0.0017 0.0172 69 N6 2py 0.1076 0.0154 0.0049 0.0245 -0.0208 -0.0153 0.0428 0.0048 -0.0293 -0.1156 Orbital 41 42 43 44 45 46 47 48 49 50 Occ. No. 0.0010 0.0007 0.0006 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 1 FE1 2py -0.0021 -0.0042 -0.0034 0.0033 0.0002 0.0012 -0.0016 0.0017 -0.0019 -0.0008 2 FE1 2py -0.0093 -0.0553 -0.0490 0.0374 0.0383 0.0442 -0.0481 0.0511 -0.0558 0.0129 3 FE1 2py 0.0198 0.0879 0.1526 -0.0593 -0.0657 -0.0882 0.0939 -0.1041 0.1135 -0.0111 4 FE1 2py 0.0276 0.3903 -1.6672 0.0316 0.1792 0.4726 0.0010 0.1540 -0.1219 -0.1975 5 FE1 2py -0.0520 -0.0927 0.1070 0.0585 0.0187 0.1438 0.0409 -0.0236 0.0358 0.0299 6 FE1 3d2- 0.0336 -0.0104 0.0086 -0.0383 -0.0221 0.0871 0.0175 -0.0134 0.0214 0.0192 7 FE1 3d2- -0.1714 -0.0440 0.0685 0.2034 0.0748 -0.3534 -0.1094 0.0838 -0.1255 -0.0566 8 FE1 3d2- 0.6587 -0.1436 0.5379 -0.4321 -0.2635 1.0530 0.2667 -0.2305 0.3425 0.0172 9 FE1 3d1- 0.0748 0.0499 -0.0602 -0.0378 0.0098 -0.0602 0.0106 -0.0140 0.0145 -0.0223 10 FE1 3d1- -0.3224 -0.3464 0.3718 0.2420 -0.0308 0.2184 -0.1172 0.1189 -0.1376 0.0969 11 FE1 3d1- 0.4020 0.0428 1.0251 -0.2456 -0.1272 -1.2612 0.1298 -0.3483 0.3262 0.2476 12 FE1 4f3- -0.0001 -0.0012 0.0011 -0.0003 0.0014 -0.0016 0.0186 -0.0058 -0.0182 0.0022 13 FE1 4f2- 0.0053 0.0604 -0.1165 -0.0191 0.0439 -0.0078 0.0007 0.0073 -0.0049 0.0011 14 FE1 4f1- 0.0099 0.0787 -0.0780 -0.0509 -0.0081 0.0389 0.0072 0.0016 0.0000 -0.0062 15 FE2 2py 0.0084 -0.0035 0.0052 -0.0006 -0.0006 -0.0012 -0.0018 0.0011 -0.0017 -0.0034 16 FE2 2py 0.1645 -0.0554 0.0499 -0.0283 0.0214 -0.0742 -0.0427 0.0270 -0.0294 0.0951 17 FE2 2py -0.3135 0.0629 -0.1251 0.0999 -0.0327 0.1454 0.0910 -0.0566 0.0651 -0.1689 18 FE2 2py 1.4756 0.8016 0.8700 -1.1882 0.1544 -0.5645 -0.0944 -0.0791 0.0758 0.4859 19 FE2 2py -0.0113 -0.1687 -0.0495 0.0455 0.1272 -0.1579 0.0668 -0.0869 0.1553 0.4178 20 FE2 3d2- 0.1123 -0.0105 -0.0431 -0.0223 -0.0930 -0.0570 0.0133 -0.0227 0.0234 0.0101 21 FE2 3d2- -0.4922 -0.0747 0.1598 0.1820 0.3552 0.2244 -0.0785 0.1138 -0.1229 0.0014 22 FE2 3d2- 0.3625 -0.3102 -0.7359 -0.1349 -1.2857 -0.6496 0.2605 -0.2997 0.3170 -0.4113 23 FE2 3d1- -0.2369 -0.0676 0.0161 0.0243 -0.0361 -0.0459 -0.0143 0.0046 -0.0089 0.0328 24 FE2 3d1- 0.9566 0.4456 -0.0759 -0.2377 0.1291 0.1792 0.1107 -0.0754 0.1045 -0.1399 25 FE2 3d1- -0.5308 0.2222 0.8205 -0.9381 -0.7064 -1.2246 -0.3206 0.0856 -0.2022 -0.1195 26 FE2 4f3- -0.0003 0.0001 -0.0011 0.0003 0.0008 0.0001 -0.0088 0.0092 0.0139 0.0016 27 FE2 4f2- -0.0893 -0.0870 -0.0377 0.0736 -0.0423 0.0116 0.0089 -0.0054 0.0063 -0.0007 28 FE2 4f1- 0.0477 0.0822 -0.0045 -0.0749 -0.0172 -0.0201 0.0022 -0.0071 0.0058 -0.0002 29 H23 1s -0.0426 1.3761 0.2522 1.1190 -0.3951 0.0474 0.3308 -0.2828 0.3364 0.0951 30 H23 1s -0.7839 1.1150 -1.0987 -2.5811 0.5425 0.1611 0.6308 -0.5957 0.7396 -0.5712 31 O1 2py 0.0614 0.0471 -0.0401 -0.0892 -0.2783 0.0424 -0.1182 -0.0679 -0.1056 -0.2308 32 O1 2py -0.1868 -0.1725 0.1498 0.3146 0.7141 -0.1091 0.2952 0.1428 0.2771 0.6752 33 O1 2py -0.3893 0.1337 0.1183 0.2914 -0.0447 -0.0166 -0.4534 -0.2670 -0.4792 -0.7558 34 O1 3d2- 0.1025 0.0871 -0.0580 -0.0987 0.0580 -0.0259 -0.0170 0.0732 -0.0294 -0.0026 35 O1 3d1- 0.0636 0.0105 0.0386 -0.0283 -0.0447 -0.1009 0.0208 -0.0253 -0.0285 0.0003 36 O23 1s 1.2283 0.3791 -0.2816 -0.2740 0.0290 -0.1859 -0.6307 0.5902 -0.7144 -0.0691 37 O23 1s 2.0021 0.7640 -0.4637 -0.3372 0.0948 -0.4242 -1.4482 1.3648 -1.6559 -0.0694 38 O23 2px -0.0535 -0.3432 0.1667 0.3592 0.2258 -0.0299 -0.1995 -0.1262 -0.1254 0.2722 39 O23 2px 0.4119 1.3994 -0.6159 -1.1183 -0.6495 0.1095 0.5970 0.1924 0.4303 -0.8478 40 O23 2px 0.4841 0.1304 -0.2965 -0.4344 -0.1341 0.1813 -0.1316 -1.1504 0.2079 0.5237 41 O23 2py 0.0435 -0.4920 0.2599 0.4154 -0.2479 -0.0211 -0.1601 0.3134 -0.2234 -0.0379 42 O23 2py 0.3114 2.0639 -0.8905 -1.2412 0.4997 0.0872 0.6268 -0.9657 0.8049 0.0116 43 O23 2py 0.1052 0.5147 -0.0665 -0.2814 -0.7079 0.1605 0.4772 0.2296 0.3834 -0.9591 44 O23 2pz 0.2098 0.1381 0.5370 -0.1851 -0.0084 -0.0357 -0.0605 0.0113 -0.0322 -0.0572 45 O23 2pz -0.8539 -0.4155 -1.8140 0.6495 0.0658 0.2424 0.1771 -0.0008 0.0712 0.1062 46 O23 2pz -0.5334 0.2182 0.6106 -0.2197 -0.8203 -0.9697 -0.2298 0.0829 -0.2808 -1.0034 47 O23 3d2- 0.4911 -0.5736 -0.1123 -0.3470 0.2153 -0.0434 -0.1261 0.0552 -0.1109 0.0363 48 O23 3d1- -0.3040 -0.0106 -0.0330 0.0067 0.0082 0.0297 -0.0313 0.0247 0.0203 -0.0468 49 O23 3d0 0.0880 0.6145 -0.0448 0.1212 0.0481 -0.0038 0.1041 -0.0908 0.1142 0.1159 50 O23 3d1+ -0.2472 -0.0239 -0.0568 0.0355 0.0584 0.1292 0.0480 -0.0149 -0.0661 -0.0235 51 O23 3d2+ -0.1675 0.4289 -0.0119 0.0893 -0.0396 -0.0002 -0.0178 -0.0657 -0.0118 -0.0092 52 N12 1s -0.0313 0.0029 0.0021 0.0211 0.0175 -0.0172 -0.0105 0.0019 -0.0002 0.0010 53 N12 2px 0.0551 -0.0202 0.1376 -0.0857 -0.1557 0.4661 -0.4899 -0.2436 0.4333 0.2259 54 N12 2px -0.1376 0.0999 -0.2394 0.0870 0.0484 -0.1346 -0.5324 -0.0365 0.2576 0.2722 55 N12 2py 0.0867 0.0256 -0.1150 -0.0349 -0.0702 0.1405 0.2449 0.2414 -0.3646 0.1883 56 N12 2py -0.1684 0.0707 -0.4074 0.1316 -0.0177 0.0483 0.0560 0.3282 -0.5210 0.0942 57 N12 2pz 0.0773 -0.0966 0.2923 0.0169 0.1189 -0.4893 0.1292 -0.2444 0.2850 -0.3539 58 N12 2pz -0.1420 0.0009 -0.2455 0.0956 0.1961 0.1126 -0.0081 0.0395 -0.0237 -0.4446 59 N3 2py -0.0121 0.0518 -0.2467 0.0854 0.1146 -0.2024 -0.4633 0.0340 0.0158 -0.1646 60 N3 2py 0.0269 -0.0181 -0.0781 0.0212 -0.0435 0.2323 -0.3496 0.0705 0.0388 -0.2555 61 N45 1s -0.0301 0.0032 0.0107 0.0222 0.0308 0.0089 0.0032 -0.0029 -0.0029 -0.0124 62 N45 2px 0.0362 -0.0739 -0.1582 0.0187 -0.2739 -0.1597 0.0672 -0.6358 -0.2868 0.3147 63 N45 2px 0.0455 0.1377 0.1868 0.0234 0.3642 0.1865 -0.0114 -0.3672 -0.3814 0.4254 64 N45 2py 0.1349 0.0478 0.0504 -0.1106 -0.1112 -0.1277 -0.1241 0.3790 0.1198 0.2248 65 N45 2py -0.1425 0.1682 0.3651 -0.2347 0.1070 -0.1000 -0.2792 0.4169 -0.0656 0.2249 66 N45 2pz -0.0845 0.1504 0.1706 -0.2476 -0.2010 -0.3132 -0.2167 0.1077 -0.1861 0.4655 67 N45 2pz 0.0147 -0.0841 -0.1973 0.1893 0.0832 0.2318 0.0147 -0.0160 0.0532 0.5915 68 N6 2py 0.0402 0.0848 0.1545 -0.0614 0.2051 0.1192 -0.1181 -0.1544 -0.4110 -0.1797 69 N6 2py -0.0999 -0.0436 0.0185 -0.1280 -0.2504 -0.1699 -0.0480 -0.1645 -0.2962 -0.2811 Orbital 51 52 53 54 55 56 57 58 59 60 Occ. No. 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0000 1 FE1 2py -0.0007 -0.0051 0.0016 -0.0091 -0.0068 -0.0033 0.0047 0.0090 -0.0315 -0.0166 2 FE1 2py 0.0126 0.1101 -0.0180 0.2152 0.0698 0.0116 0.0000 -0.0063 0.0060 0.0109 3 FE1 2py -0.0208 -0.2045 0.0321 -0.4896 -0.1587 -0.0271 0.0058 0.0187 -0.0421 -0.0492 4 FE1 2py 0.1234 0.8554 -0.6252 2.2217 1.0008 -0.1350 0.0517 -0.2305 0.1124 0.4739 5 FE1 2py 0.1010 0.6371 -0.0664 0.5637 0.4473 -0.5049 -0.2020 0.2687 0.3895 -0.2912 6 FE1 3d2- -0.0089 -0.0297 0.0068 0.0276 -0.0506 -0.0609 -0.0009 -0.0031 0.0181 -0.0027 7 FE1 3d2- 0.0481 0.1734 -0.0131 -0.1535 0.2833 0.3654 0.0078 0.0059 -0.1024 0.0150 8 FE1 3d2- -0.1302 -0.4598 -0.1823 0.0461 -2.2085 -2.1249 0.0052 0.1627 0.0837 -0.1790 9 FE1 3d1- -0.0032 -0.0248 0.0018 -0.0169 0.0279 0.0352 -0.0075 0.0106 0.0174 -0.0089 10 FE1 3d1- 0.0212 0.1559 0.0046 0.0671 -0.1865 -0.1490 0.0412 -0.0541 -0.1134 0.0397 11 FE1 3d1- 0.0198 -0.0615 0.6399 -2.1546 1.1890 0.9191 -0.0532 -0.1112 0.3712 -0.4040 12 FE1 4f3- 0.0229 -0.0058 0.0013 0.0018 -0.0018 -0.0007 -0.0206 -0.0055 -0.0025 0.0015 13 FE1 4f2- -0.0081 -0.0163 0.0123 0.0640 0.0166 0.0036 -0.0034 0.0118 -0.0053 0.0058 14 FE1 4f1- 0.0004 0.0031 -0.0030 0.0470 -0.0006 0.0040 0.0055 -0.0190 0.0020 0.0110 15 FE2 2py 0.0011 0.0061 -0.0095 0.0027 0.0090 -0.0051 0.0010 0.0152 -0.0325 0.0005 16 FE2 2py -0.0354 -0.0985 0.1938 -0.0383 -0.0767 0.0175 0.0000 -0.0076 0.0037 -0.0099 17 FE2 2py 0.0693 0.1829 -0.4366 0.0761 0.1803 -0.0369 0.0033 0.0286 -0.0396 0.0333 18 FE2 2py -0.2843 -0.7656 1.9538 -0.8699 -1.0550 -0.0871 0.0322 -0.2746 0.1560 -0.3720 19 FE2 2py -0.1936 -0.5566 0.5103 -0.1649 -0.3523 -0.4832 -0.0129 0.3388 -0.0429 0.3453 20 FE2 3d2- 0.0012 0.0310 0.0289 0.0079 0.0514 -0.0603 -0.0009 -0.0003 0.0132 0.0116 21 FE2 3d2- -0.0100 -0.1588 -0.1585 -0.0182 -0.2730 0.3485 0.0069 -0.0099 -0.0755 -0.0643 22 FE2 3d2- 0.0025 0.2735 0.2329 -0.0667 2.2126 -1.8899 -0.0486 0.3731 -0.0382 0.2744 23 FE2 3d1- -0.0081 -0.0170 0.0231 -0.0049 0.0291 -0.0231 0.0022 -0.0075 -0.0095 -0.0160 24 FE2 3d1- 0.0477 0.1283 -0.0956 0.0064 -0.1850 0.0828 -0.0130 0.0339 0.0784 0.0853 25 FE2 3d1- -0.1995 -0.2072 2.1149 -0.7656 1.0133 -0.6746 -0.0695 0.2834 -0.3335 -0.5687 26 FE2 4f3- 0.0246 -0.0053 0.0009 0.0003 -0.0011 -0.0004 0.0180 0.0057 0.0043 -0.0017 27 FE2 4f2- 0.0016 -0.0168 -0.0559 -0.0073 0.0176 0.0010 0.0037 -0.0109 0.0031 0.0080 28 FE2 4f1- -0.0018 -0.0005 0.0320 -0.0042 -0.0051 0.0050 0.0028 -0.0151 0.0049 -0.0062 29 H23 1s -0.0125 -0.1583 -0.0629 -0.1420 0.0225 -0.6715 -0.2012 0.4295 0.4424 0.0639 30 H23 1s 0.0868 0.3682 -0.5216 -0.3240 0.0010 0.8220 0.9232 -1.9014 -1.8163 -0.2072 31 O1 2py 0.2022 -0.0900 0.0423 0.0431 -0.0464 0.0348 -0.0095 0.0338 -0.0014 -0.0024 32 O1 2py -0.5295 0.2643 -0.2186 -0.2210 0.1533 0.0435 0.0438 -0.1787 0.0392 0.0170 33 O1 2py 1.5090 -0.3689 -0.5144 -0.4941 -0.1690 2.2693 0.0408 -0.1165 -0.2239 -0.0986 34 O1 3d2- -0.1208 0.0163 0.1412 0.1378 -0.0034 -0.0982 -0.0112 0.0289 -0.0068 -0.0008 35 O1 3d1- -0.0038 0.0111 0.0769 -0.0765 0.1225 0.0046 -0.0472 -0.0110 -0.0115 0.0076 36 O23 1s -0.1226 -0.0923 1.1780 1.1681 -0.1434 0.5565 -0.0592 0.0440 -0.0064 -0.0282 37 O23 1s -0.2941 -0.2286 2.8462 2.8041 -0.3306 1.1611 -0.2806 0.3984 0.1839 -0.0596 38 O23 2px 0.3226 -0.0161 0.0197 -0.0108 0.0397 0.0156 0.0198 -0.0517 -0.0162 -0.0034 39 O23 2px -0.8942 0.0189 0.1052 0.2039 -0.1416 -0.2860 -0.0576 0.1742 -0.0077 0.0094 40 O23 2px 2.1846 -0.2725 0.3582 0.1892 0.1318 -2.1085 0.5402 -1.0167 -0.7018 -0.0357 41 O23 2py -0.1967 0.0019 0.0313 0.0477 -0.0242 0.1391 0.0062 -0.0238 -0.0281 -0.0093 42 O23 2py 0.5203 -0.0120 -0.0049 -0.0287 0.0637 -0.5338 0.0255 -0.0402 0.0691 0.0404 43 O23 2py -1.1913 0.2771 -1.0860 -0.8522 -0.1151 1.2336 0.9486 -2.0970 -1.7907 -0.1923 44 O23 2pz 0.0840 0.4292 0.1199 -0.1352 -0.0831 -0.0216 -0.0012 -0.0012 0.0113 -0.0290 45 O23 2pz -0.2281 -1.2276 -0.6850 0.8182 0.5009 0.0880 0.0121 0.0189 -0.0535 0.2003 46 O23 2pz 0.8201 4.1232 0.0495 0.2305 3.7007 -0.0246 -0.1542 0.1064 0.2048 0.0453 47 O23 3d2- 0.0942 0.0207 0.0592 0.0637 0.0086 0.1072 -0.0012 -0.0082 0.0274 0.0055 48 O23 3d1- 0.0342 0.1437 -0.0758 0.0936 0.1309 -0.0004 0.0395 0.0200 0.0215 -0.0068 49 O23 3d0 0.0015 0.0099 0.0106 0.0083 0.0096 0.0974 -0.0033 -0.0423 0.0746 0.0141 50 O23 3d1+ 0.0103 0.0704 -0.1344 0.1450 -0.0687 -0.0073 -0.0845 -0.0250 -0.0031 0.0014 51 O23 3d2+ 0.1465 -0.0563 0.1579 0.1305 -0.0087 -0.1894 -0.0077 0.0424 -0.0192 -0.0066 52 N12 1s -0.0072 -0.0221 0.0290 -0.0877 -0.0058 -0.0303 0.2572 -0.1434 -1.0385 0.7405 53 N12 2px -0.2393 -0.0523 0.0894 -0.0089 0.3102 0.1525 -0.5870 0.1730 -0.2466 0.0040 54 N12 2px -0.2950 0.0631 0.1757 -0.0645 0.9315 0.7778 0.8824 -0.3437 0.2758 0.0830 55 N12 2py 0.1551 0.1215 0.0632 -0.4880 -0.0396 -0.1583 0.2883 0.1873 -0.0740 -0.0037 56 N12 2py 0.2204 0.3059 0.0119 0.0964 0.2042 0.0412 -0.3494 -0.3515 -0.0957 0.2232 57 N12 2pz -0.0258 -0.1478 -0.1366 0.3874 -0.1904 -0.0398 0.1364 -0.4002 0.0122 0.2074 58 N12 2pz -0.0477 -0.2473 -0.2699 0.9728 -0.6482 -0.1334 -0.1190 0.5364 -0.2704 -0.1023 59 N3 2py -0.1004 0.1803 -0.0780 -0.3022 -0.2725 -0.2103 -0.2743 -0.2689 0.0928 0.0402 60 N3 2py -0.1319 0.2021 -0.1796 0.0623 -0.6830 -0.6238 0.3857 0.4678 -0.1569 -0.0400 61 N45 1s 0.0065 0.0364 -0.0619 0.0328 0.0329 -0.0417 0.0641 -0.2157 -0.6365 -1.1988 62 N45 2px -0.3043 0.2749 -0.0642 0.0984 -0.2963 0.1215 0.4077 0.5029 -0.1032 -0.1313 63 N45 2px -0.3022 0.2443 -0.1453 0.1374 -0.8790 0.6496 -0.5719 -0.9350 0.1540 0.0845 64 N45 2py 0.1910 -0.1901 -0.5239 0.0996 0.1088 -0.1851 -0.2975 -0.0043 -0.1619 -0.0638 65 N45 2py 0.1169 -0.3719 0.0623 -0.0315 -0.2130 0.0742 0.4467 -0.0817 0.1600 -0.1864 66 N45 2pz -0.0146 -0.0945 -0.4626 0.1580 -0.1305 0.0043 -0.1080 0.4495 -0.1265 0.1656 67 N45 2pz 0.0269 -0.1075 -1.0039 0.3064 -0.4952 0.0425 0.1696 -0.6586 0.3288 0.0482 68 N6 2py -0.2231 -0.2306 -0.2318 -0.0448 0.3205 -0.1757 0.3151 -0.1599 0.2148 -0.0022 69 N6 2py -0.2681 -0.3012 0.1241 -0.1442 0.6510 -0.5203 -0.4824 0.3489 -0.3666 -0.0306 Orbital 61 62 63 64 65 66 67 68 69 Occ. No. 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 FE1 2py -0.0169 -0.0407 0.0226 0.0919 0.0533 0.1509 -0.2556 1.1305 -0.4229 2 FE1 2py -0.0003 -0.0041 0.0039 0.0236 0.0082 0.1006 -0.1744 0.7731 -0.3092 3 FE1 2py -0.0216 -0.0424 0.0191 0.0624 0.0562 -0.0591 0.1028 -0.4516 0.2209 4 FE1 2py 0.0295 -0.0483 -0.0653 -0.4849 -0.3820 -0.6588 -0.0772 0.3480 -0.5510 5 FE1 2py 0.0637 0.1793 -0.0785 -0.0348 0.0139 1.8982 0.9776 -0.9308 -2.7441 6 FE1 3d2- -0.0008 0.0013 0.0000 -0.0058 -0.0001 0.0015 0.0015 -0.0014 -0.0030 7 FE1 3d2- 0.0140 0.0185 -0.0246 0.0478 -0.0053 -0.0014 -0.0021 0.0131 0.0142 8 FE1 3d2- -0.2454 -0.6435 1.3101 -0.2998 0.4703 -0.5276 -0.2041 0.1037 0.6727 9 FE1 3d1- -0.0024 -0.0008 -0.0040 -0.0015 -0.0026 0.0032 -0.0022 -0.0027 -0.0027 10 FE1 3d1- 0.0206 0.0164 0.0626 0.0074 0.0278 -0.0050 0.0130 0.0240 0.0249 11 FE1 3d1- -0.1391 -0.0231 -1.1286 0.7779 0.0694 -0.2773 -0.0644 0.0655 0.6658 12 FE1 4f3- 0.0171 -0.0080 -0.0005 -0.0003 -0.0002 0.0003 -0.0006 0.0003 0.0012 13 FE1 4f2- 0.0037 0.0065 0.0088 -0.0039 -0.0025 -0.0018 -0.0036 0.0024 0.0023 14 FE1 4f1- 0.0017 0.0012 -0.0095 0.0032 0.0005 -0.0024 -0.0020 -0.0009 -0.0007 15 FE2 2py -0.0101 -0.0301 -0.0148 -0.0847 0.0520 0.1624 1.1015 0.3799 0.4048 16 FE2 2py -0.0037 -0.0078 -0.0038 -0.0225 0.0099 0.1105 0.7524 0.2604 0.2977 17 FE2 2py -0.0044 -0.0220 -0.0106 -0.0565 0.0495 -0.0695 -0.4379 -0.1518 -0.2164 18 FE2 2py -0.1276 -0.2011 0.0315 0.4807 -0.3603 -0.5960 0.3360 0.1067 0.5609 19 FE2 2py -0.0836 -0.0620 0.1053 0.1093 -0.0551 1.9508 -1.2930 0.3755 2.7112 20 FE2 3d2- -0.0020 -0.0013 -0.0021 0.0065 0.0000 0.0008 -0.0027 0.0009 0.0043 21 FE2 3d2- 0.0194 0.0266 0.0266 -0.0461 -0.0094 0.0033 0.0158 0.0038 -0.0208 22 FE2 3d2- -0.2982 -0.6111 -1.1622 0.2764 0.5473 -0.5792 0.2192 -0.1447 -0.7041 23 FE2 3d1- 0.0029 0.0053 -0.0059 -0.0024 0.0053 -0.0015 0.0022 0.0023 -0.0058 24 FE2 3d1- -0.0156 -0.0289 0.0703 0.0106 -0.0378 -0.0003 -0.0184 -0.0195 0.0377 25 FE2 3d1- -0.1244 -0.0872 -1.0515 0.7850 0.0066 0.2806 -0.0836 0.0092 0.6415 26 FE2 4f3- 0.0170 -0.0071 -0.0001 0.0001 -0.0005 -0.0002 -0.0003 0.0002 0.0008 27 FE2 4f2- -0.0013 -0.0044 0.0062 -0.0027 0.0016 0.0007 -0.0031 0.0017 0.0013 28 FE2 4f1- 0.0003 0.0000 0.0051 -0.0024 -0.0005 -0.0012 0.0012 -0.0015 0.0020 29 H23 1s 0.2077 0.5968 -0.0252 -0.0329 0.2314 0.0838 -0.0476 -0.0249 0.0350 30 H23 1s -1.2007 -3.2839 0.1412 0.1468 -1.2776 -1.8249 0.1736 0.0117 -0.1548 31 O1 2py 0.0017 0.0085 0.0048 -0.0024 -0.0101 -0.0185 0.0003 0.0041 0.0032 32 O1 2py -0.0402 -0.0006 -0.0231 0.0095 0.0603 0.1554 -0.0121 -0.0360 -0.0139 33 O1 2py 0.5628 0.1139 -0.0440 0.0050 -0.5520 -1.0193 0.0752 0.1666 0.0416 34 O1 3d2- -0.0205 0.0151 0.0039 -0.0013 -0.0063 0.0243 0.0024 0.0040 -0.0011 35 O1 3d1- -0.0062 -0.0031 -0.0443 0.0140 0.0031 -0.0008 0.0089 -0.0051 0.0013 36 O23 1s 0.1581 0.3600 -0.0157 0.0014 -0.3294 0.3565 -0.0046 0.0194 0.0177 37 O23 1s 0.6239 1.5107 -0.0690 -0.0189 -0.8353 1.2722 0.0113 0.1398 0.0653 38 O23 2px 0.0000 0.0000 -0.0072 0.0015 0.0182 0.0263 0.0128 0.0176 -0.0041 39 O23 2px -0.1239 -0.1165 0.0418 -0.0060 -0.1760 -0.2489 -0.0193 -0.0254 0.0104 40 O23 2px -0.1193 -2.5361 0.0619 0.0841 -0.0125 -1.7314 0.1499 0.0842 -0.0823 41 O23 2py 0.0141 0.0216 -0.0016 -0.0023 0.0127 0.0091 0.0225 0.0391 -0.0012 42 O23 2py -0.1030 -0.3254 0.0129 0.0199 -0.1940 -0.1189 -0.0589 -0.1172 -0.0028 43 O23 2py -1.5333 -2.9551 0.1312 0.0456 -1.0618 -5.0596 0.4268 0.4770 -0.1159 44 O23 2pz -0.0022 0.0069 0.0453 0.0564 0.0008 0.0027 -0.0038 0.0013 0.0168 45 O23 2pz 0.0184 -0.0229 -0.2876 -0.4625 -0.0078 -0.0054 -0.0865 0.0511 -0.1558 46 O23 2pz 0.0753 0.3465 -0.9061 1.6037 0.0941 -0.1066 0.9025 -0.5147 -2.5507 47 O23 3d2- 0.0212 -0.0098 -0.0020 0.0024 -0.0072 0.0195 -0.0041 -0.0061 0.0011 48 O23 3d1- 0.0100 0.0180 -0.0095 -0.0015 0.0013 -0.0024 0.0228 -0.0118 -0.0418 49 O23 3d0 0.0219 0.0579 -0.0094 -0.0013 -0.0255 -0.0023 -0.0010 0.0024 0.0026 50 O23 3d1+ 0.0020 0.0127 0.0451 -0.0186 0.0002 0.0001 0.0016 -0.0004 -0.0241 51 O23 3d2+ 0.0418 -0.0151 0.0020 0.0005 -0.0053 0.0176 0.0046 0.0082 -0.0002 52 N12 1s 0.3377 0.5084 0.1513 -0.1203 -0.0332 0.1410 0.0776 -0.0900 -0.2491 53 N12 2px 0.4490 -0.2288 0.3722 -0.0314 0.0758 -0.0324 -0.0068 -0.0032 -0.0028 54 N12 2px -0.7545 0.5312 -1.1355 0.1530 -0.2706 0.0246 -0.0159 0.0883 0.0459 55 N12 2py -0.2282 0.1629 -0.0164 -0.3883 -0.3841 0.0908 0.0197 0.0016 -0.1211 56 N12 2py 0.4678 -0.1974 0.0872 0.8038 0.8081 -0.6545 -0.1643 0.1671 0.5791 57 N12 2pz 0.0549 0.1204 -0.2679 0.4209 0.3699 0.0783 0.0393 -0.0403 -0.0468 58 N12 2pz -0.0412 -0.2254 0.8626 -1.1417 -0.8118 -0.5019 -0.2488 0.2884 0.3494 59 N3 2py 0.2700 -0.0701 -0.3570 -0.1434 -0.2551 0.0764 0.0080 0.0078 -0.0432 60 N3 2py -0.4706 0.0829 1.0895 0.2304 0.6403 -0.3609 -0.0502 -0.0017 0.2146 61 N45 1s 0.1943 0.4154 -0.1610 0.0700 -0.0005 0.1330 -0.1172 0.0159 0.2263 62 N45 2px 0.4461 -0.2383 -0.3341 0.0550 0.0759 -0.0344 0.0065 -0.0111 -0.0072 63 N45 2px -0.7066 0.5772 1.0353 -0.1911 -0.2970 0.0497 0.0719 0.0409 -0.0274 64 N45 2py -0.2582 0.1905 0.0429 0.3760 -0.3478 0.0728 0.0013 0.0131 0.0937 65 N45 2py 0.4987 -0.2657 -0.1530 -0.8055 0.7483 -0.6048 0.2035 -0.0500 -0.5174 66 N45 2pz -0.0665 -0.0649 -0.2132 0.4619 -0.3516 -0.0923 0.0662 -0.0194 -0.0628 67 N45 2pz 0.1326 0.1172 0.7472 -1.1971 0.7284 0.5388 -0.3940 0.0825 0.3738 68 N6 2py 0.3126 -0.0240 0.2880 0.1726 -0.2620 0.0682 -0.0037 0.0162 0.0571 69 N6 2py -0.6023 -0.0383 -0.9288 -0.2997 0.6752 -0.3476 0.0376 -0.0613 -0.2457 Mulliken population Analysis ---------------------------- Mulliken charges per centre and basis function type FE1 FE2 H1 H23 O1 O23 N12 N3 N45 N6 1s 2.1159 2.3475 0.4646 0.9285 1.8286 3.6559 0.0627 0.0314 0.0628 0.0313 2px 2.0939 2.1976 0.0000 0.0000 1.5313 3.6183 0.6061 0.3502 0.5715 1.1782 2pz 2.2679 2.4509 0.0000 0.0000 1.6474 3.2704 1.2602 1.5691 1.1572 0.5879 3d0 1.9629 1.0645 0.0000 0.0000 0.0049 0.0098 0.0000 0.0000 0.0000 0.0000 3d1+ 1.1183 1.2407 0.0000 0.0000 0.0036 0.0067 0.0000 0.0000 0.0000 0.0000 3d2+ 1.0477 1.1142 0.0000 0.0000 0.0074 0.0087 0.0000 0.0000 0.0000 0.0000 4f0 0.0026 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1+ 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2+ 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f3+ 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2py 2.0949 2.1800 0.0000 0.0000 1.9038 3.2384 1.8265 -0.0150 1.7453 -0.0174 3d2- 1.0359 1.1141 0.0000 0.0000 0.0033 0.0126 0.0000 0.0000 0.0000 0.0000 3d1- 1.1308 1.2306 0.0000 0.0000 0.0032 0.0070 0.0000 0.0000 0.0000 0.0000 4f3- 0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f2- 0.0020 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4f1- 0.0023 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Total 14.8834 14.9544 0.4646 0.9285 6.9334 13.8278 3.7554 1.9357 3.5368 1.7799 Total electronic charge= 63.000000 Expectation values of various properties ---------------------------------------- 1-st cartesian moments: origin at ( 0.00000000, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component X Y Z Total electronic 0.17995049 0.00000000 -1.85224059 Total nuclear -0.00113384 0.00000000 0.00000000 Total 0.17881665 0.00000000 -1.85224059 2-nd cartesian moments: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic -214.54518917 0.00000000 0.93930879 -214.53492918 0.00000000 -454.30921860 Total nuclear 184.04612900 0.00000000 0.00000000 184.03777158 0.00000000 456.79779837 Total -30.49906017 0.00000000 0.93930879 -30.49715760 0.00000000 2.48857977 Cartesian 2-pole moment: origin at ( -0.00001224, 0.00000000, 0.00000000) ---------------------------------------------------------------------------- Component XX XY XZ YY YZ ZZ Total electronic 119.87688472 0.00000000 1.40896318 119.89227470 0.00000000 -239.76915943 Total nuclear -136.37165598 0.00000000 0.00000000 -136.38419210 0.00000000 272.75584808 Total -16.49477125 0.00000000 1.40896318 -16.49191740 0.00000000 32.98668865 ******************************************************************************** CASPT2 TIMING INFORMATION: CPU(s), I/O(s). CASPT2 equations 7859.0810547.87 Properties 592.91 640.43 Gradients 0.00 0.00 Total time10053.9214021.08 I/O statistics -------------- Unit Name Xtent pages kBytes pages kBytes (kBytes) in in out out - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - 10 LUCIEX 0.09 4.00 0.19 2.00 0.09 11 JOBMIX 0.00 0.00 0.00 0.00 0.00 15 JOBIPH 181.38 27.00 155.00 0.00 0.00 16 MOLONE 1760.80 6.00 686.19 26.00 2036.12 19 PT2ORB 0.00 0.00 0.00 0.00 0.00 40 ORDINT 968208.84 8515.00 2179600.84 0.00 0.00 50 LUSCR1 371133.66 17801.0025197440.27 8427.0011607028.29 60 LUSCR2 22974.69 3614.00 422319.34 120.00 14168.61 70 LUSCR3 1830.61 53.00 1862.64 32.00 1840.61 77 ONEINT 44.00 2.00 88.00 0.00 0.00 78 COMFILE 2.21 2.00 2.05 0.00 0.00 80 MOLINT 130308.71 6096.00 376279.38 4734.00 260647.80 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Total 36120.0028178433.89 13341.0011885721.52 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - No active allocations to report! Statistics and timing --------------------- Name Num. of tot cpu time fraction calls [sec.] - - - - - - - - - - - - - - - - - - - - - - - - TR2NSA 8 1449.30 0.14 TR2NSB 8 148.44 0.01 SIGMA1 14163 0.30 0.00 CNTRCT 390 0.22 0.00 SBDIAG 1 132.79 0.01 PCG 1 373.91 0.04 RESDIA 12 106.00 0.01 SIGMA 13 7142.03 0.71 DIADNS 24 351.03 0.03 TRDNS2O 1 183.39 0.02 - - - - - - - - - - - - - - - - - - - - - - - - Total 10053.92 1.00 - - - - - - - - - - - - - - - - - - - - - - - - Happy Landing! No active allocations to report! --- Stop Module: caspt2 at Fri Dec 27 14:35:28 CET 2002 /rc= 0 --- --- Stop Module: automolcas at Fri Dec 27 14:35:28 CET 2002 /rc=0 --- ------- Fin de tache ------- Destruction du repertoire de travail : /work1/yannick/Fe92/molcas Retour dans le repertoire de depart