Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/njm08/run/67983/Gau-4621.inp -scrdir=/home/njm08/run/67983/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4622. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3082013.cx1b/rwf ---------------------------------------------------- # B3LYP/6-31G* scrf=(cpcm,solvent=DiMethylSulfoxide) ---------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2101,72=21,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------------------------------------ 2-HoukListInterAldol-Ph ent anti -S HL TS step 2 ------------------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 0.58812 -2.3479 0.62001 H 0.26303 -1.35393 1.2115 O 1.09981 -2.993 -1.473 C -0.95352 0.36985 1.03909 H -1.88054 1.71748 -1.44661 H 2.96456 -0.28227 1.94355 C -0.82459 1.99861 -1.37275 O -0.11772 -0.34561 1.74362 H 3.50133 -2.45797 0.30576 H 3.49357 1.27832 1.30062 C 3.24928 0.25283 1.02919 H -3.80693 -3.08664 -0.35617 C 2.19382 -1.05807 -0.72682 H 4.80371 0.19921 -0.47107 C 1.1728 -2.21693 -0.53006 C -3.68497 -2.0303 -0.13212 C 1.21147 1.15631 -0.10417 C -0.05666 0.87762 -0.683 C 3.60326 -1.62438 -0.39706 N 2.10455 0.18816 0.09703 H -3.25088 1.71839 0.71651 H -0.13969 -0.07677 -1.19884 H 2.12355 -0.75554 -1.77414 H 5.15886 -0.81652 0.93908 C 4.36111 -0.47257 0.27431 H 4.0881 -2.00873 -1.2965 H -1.08106 1.39084 1.42295 C -4.77432 -1.16222 -0.24532 H -0.46544 2.08895 -2.40919 C -2.43722 -1.55745 0.27061 C -2.262 -0.19452 0.56233 H -5.74406 -1.53993 -0.55864 C 1.44181 2.53487 0.48053 H -1.60075 -2.24289 0.36266 C -0.67612 3.35416 -0.67089 H -5.45685 0.87235 -0.01365 C -3.36546 0.66778 0.45766 C -4.61297 0.19084 0.05532 H 1.03005 2.54826 1.50131 C 0.79524 3.64532 -0.3689 H 2.51028 2.74299 0.57733 H -1.24761 3.36075 0.26686 H 1.34938 3.73792 -1.31314 H 0.90712 4.60175 0.1553 H -1.09914 4.14833 -1.2975 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.588124 -2.347895 0.620005 2 1 0 0.263034 -1.353934 1.211495 3 8 0 1.099811 -2.992998 -1.472998 4 6 0 -0.953515 0.369853 1.039089 5 1 0 -1.880538 1.717482 -1.446608 6 1 0 2.964561 -0.282267 1.943553 7 6 0 -0.824585 1.998610 -1.372753 8 8 0 -0.117723 -0.345607 1.743616 9 1 0 3.501331 -2.457971 0.305759 10 1 0 3.493566 1.278320 1.300616 11 6 0 3.249278 0.252828 1.029193 12 1 0 -3.806933 -3.086641 -0.356170 13 6 0 2.193822 -1.058068 -0.726816 14 1 0 4.803713 0.199213 -0.471065 15 6 0 1.172802 -2.216930 -0.530058 16 6 0 -3.684973 -2.030299 -0.132119 17 6 0 1.211470 1.156311 -0.104167 18 6 0 -0.056663 0.877618 -0.683001 19 6 0 3.603258 -1.624381 -0.397056 20 7 0 2.104551 0.188164 0.097032 21 1 0 -3.250878 1.718394 0.716513 22 1 0 -0.139694 -0.076772 -1.198837 23 1 0 2.123554 -0.755541 -1.774144 24 1 0 5.158864 -0.816518 0.939080 25 6 0 4.361111 -0.472569 0.274314 26 1 0 4.088101 -2.008731 -1.296500 27 1 0 -1.081062 1.390841 1.422948 28 6 0 -4.774322 -1.162218 -0.245318 29 1 0 -0.465441 2.088955 -2.409189 30 6 0 -2.437217 -1.557450 0.270610 31 6 0 -2.262001 -0.194516 0.562332 32 1 0 -5.744063 -1.539930 -0.558642 33 6 0 1.441814 2.534866 0.480527 34 1 0 -1.600752 -2.242890 0.362655 35 6 0 -0.676117 3.354164 -0.670889 36 1 0 -5.456846 0.872348 -0.013646 37 6 0 -3.365455 0.667776 0.457664 38 6 0 -4.612968 0.190835 0.055317 39 1 0 1.030049 2.548258 1.501305 40 6 0 0.795237 3.645321 -0.368898 41 1 0 2.510278 2.742992 0.577326 42 1 0 -1.247613 3.360747 0.266861 43 1 0 1.349381 3.737920 -1.313136 44 1 0 0.907124 4.601748 0.155295 45 1 0 -1.099139 4.148330 -1.297502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 H 1.201458 0.000000 3 O 2.249143 3.254724 0.000000 4 C 3.152529 2.116874 4.672847 0.000000 5 H 5.185795 4.592821 5.574208 2.975595 0.000000 6 H 3.415560 2.997103 4.743224 4.073651 6.242369 7 C 4.985874 4.370447 5.350654 2.913152 1.095228 8 O 2.402057 1.202020 4.340239 1.306442 4.188243 9 H 2.932174 3.539184 3.036038 5.327290 7.033471 10 H 4.696196 4.168098 5.627358 4.546453 6.051537 11 C 3.743386 3.395964 4.627802 4.204434 5.881311 12 H 4.562367 4.693024 5.033111 4.694262 5.289579 13 C 2.460863 2.751823 2.344697 3.881122 4.982187 14 H 5.044738 5.085375 4.991289 5.954440 6.923586 15 C 1.296783 2.146030 1.223415 3.697958 5.063847 16 C 4.350393 4.224870 5.061512 3.820120 4.362308 17 C 3.632141 2.988616 4.370690 2.571519 3.417247 18 C 3.538009 2.944681 4.116211 2.006929 2.148252 19 C 3.263268 3.717213 3.049264 5.177225 6.507044 20 N 3.000774 2.647882 3.687043 3.205035 4.539006 21 H 5.593027 4.693803 6.776405 2.683374 2.560649 22 H 2.999317 2.757360 3.180552 2.422827 2.512225 23 H 3.259614 3.568424 2.478901 4.318466 4.717613 24 H 4.831003 4.932766 5.199144 6.227251 7.852760 25 C 4.227503 4.295270 4.476800 5.435053 6.834916 26 H 4.004730 4.620599 3.151160 6.044049 7.037887 27 H 4.172415 3.063510 5.688651 1.098195 2.996699 28 C 5.559716 5.247286 6.274105 4.312251 4.255556 29 H 5.474637 5.049110 5.399325 3.883832 1.751301 30 C 3.146358 2.866712 4.196610 2.550770 3.739506 31 C 3.572615 2.853325 4.824505 1.502646 2.799480 32 H 6.491426 6.265237 7.055924 5.399015 5.130891 33 C 4.958790 4.128753 5.872862 3.276717 3.926829 34 H 2.206453 2.232593 3.350422 2.775411 4.363056 35 C 5.981487 5.156701 6.639561 3.450665 2.175109 36 H 6.878455 6.258940 7.749862 4.651961 3.944314 37 C 4.975079 4.221552 6.088294 2.498853 2.633081 38 C 5.815099 5.243897 6.716277 3.793607 3.471686 39 H 4.994427 3.987406 6.289425 2.982217 4.225150 40 C 6.077784 5.270051 6.736400 3.971052 3.469552 41 H 5.441840 4.715621 6.252586 4.224083 4.942393 42 H 6.006932 5.040100 6.993396 3.102946 2.457008 43 H 6.430684 5.786267 6.737440 4.709583 3.812133 44 H 6.972464 6.082808 7.769725 4.706592 4.319276 45 H 6.980303 6.198830 7.474272 4.444969 2.557702 6 7 8 9 10 6 H 0.000000 7 C 5.527921 0.000000 8 O 3.089411 3.963176 0.000000 9 H 2.775640 6.433667 4.430244 0.000000 10 H 1.768798 5.129537 3.984319 3.866480 0.000000 11 C 1.097016 5.041176 3.493597 2.816970 1.088568 12 H 7.681560 5.982275 5.052983 7.365059 8.665743 13 C 2.885615 4.344110 3.457438 2.176125 3.355372 14 H 3.073220 5.977341 5.424221 3.059458 2.453530 15 C 3.615532 4.740302 3.215105 2.485707 4.577563 16 C 7.181945 5.094419 4.368277 7.212323 8.033126 17 C 3.055486 2.542498 2.727052 4.298202 2.682585 18 C 4.167963 1.523839 2.718175 4.976256 4.086493 19 C 2.772662 5.803778 4.479223 1.095085 3.364490 20 N 2.090589 3.744038 2.816851 2.999432 2.136918 21 H 6.643791 3.214102 3.889949 7.950036 6.783979 22 H 4.421905 2.192381 2.954790 4.603366 4.613471 23 H 3.840905 4.054379 4.191182 3.020353 3.932896 24 H 2.471711 7.005082 5.358303 2.417205 2.700421 25 C 2.184703 5.975868 4.715392 2.163800 2.207157 26 H 3.839396 6.340274 5.449518 1.764469 4.231216 27 H 4.408785 2.872474 2.011492 6.087675 4.577646 28 C 8.090475 5.182892 5.128999 8.394587 8.758088 29 H 6.027767 1.100612 4.826364 6.616703 5.485756 30 C 5.796899 4.236365 3.003059 6.006540 6.654073 31 C 5.406702 3.258914 2.452792 6.197181 5.986724 32 H 9.147832 6.114352 6.195361 9.330986 9.835302 33 C 3.520716 2.976371 3.510652 5.403756 2.541877 34 H 5.213959 4.648053 2.775988 5.106931 6.263447 35 C 5.771783 1.533683 4.453082 7.223976 5.057887 36 H 8.722606 4.957165 5.751315 9.562530 9.055494 37 C 6.571115 3.402582 3.637084 7.546265 6.937543 38 C 7.823567 4.433879 4.831703 8.539364 8.273408 39 H 3.456847 3.464389 3.122587 5.709544 2.778837 40 C 5.047707 2.518572 4.606921 6.710311 3.958655 41 H 3.350394 3.934237 4.219723 5.301505 1.906638 42 H 5.815948 2.173178 4.146627 7.510756 5.280524 43 H 5.420031 2.784759 5.307666 6.755796 4.180773 44 H 5.593256 3.479953 5.296168 7.522778 4.364243 45 H 6.829955 2.168488 5.514258 8.208409 6.006672 11 12 13 14 15 11 C 0.000000 12 H 7.928518 0.000000 13 C 2.432284 6.345199 0.000000 14 H 2.160999 9.217009 2.908212 0.000000 15 C 3.583674 5.058102 1.556970 4.361736 0.000000 16 C 7.392236 1.086707 5.988249 8.783131 4.877619 17 C 2.500689 6.576512 2.501236 3.735620 3.400240 18 C 3.775078 5.466872 2.968751 4.912067 3.333347 19 C 2.383989 7.553198 1.554336 2.184506 2.505179 20 N 1.477669 6.773137 1.496592 2.758320 2.654407 21 H 6.670658 4.954615 6.279864 8.282191 6.050592 22 H 4.069138 4.818510 2.575081 5.004307 2.598112 23 H 3.184770 6.528044 1.092408 3.129349 2.141807 24 H 2.190466 9.338985 3.409550 1.773796 4.473054 25 C 1.527159 8.599292 2.458091 1.096712 3.722247 26 H 3.350690 8.023570 2.194674 2.463424 3.021547 27 H 4.494659 5.535655 4.619903 6.295859 4.680828 28 C 8.246508 2.156741 6.985536 9.676942 6.046634 29 H 5.384512 6.493631 4.450372 5.923802 4.975502 30 C 6.015711 2.146486 4.763482 7.487791 3.756091 31 C 5.549078 3.405121 4.718261 7.151730 4.132958 32 H 9.306739 2.487123 7.954275 10.690550 6.949976 33 C 2.962374 7.736327 3.864242 4.202757 4.865513 34 H 5.495059 2.468979 4.121837 6.904790 2.913797 35 C 5.283681 7.168335 5.263788 6.326309 5.871578 36 H 8.790217 4.302689 7.922616 10.292785 7.332295 37 C 6.652332 3.866895 5.940294 8.235132 5.467440 38 C 7.922575 3.400127 6.964473 9.431385 6.294055 39 H 3.227517 7.654978 4.395962 4.863003 5.182068 40 C 4.414293 8.154719 4.919961 5.287152 5.876607 41 H 2.636517 8.646571 4.031003 3.581868 5.255090 42 H 5.519270 6.964704 5.688303 6.867196 6.132208 43 H 4.608902 8.606857 4.904931 5.016367 6.008713 44 H 5.016223 9.033009 5.870880 5.912533 6.858182 45 H 6.284678 7.782227 6.186748 7.149978 6.802001 16 17 18 19 20 16 C 0.000000 17 C 5.842124 0.000000 18 C 4.682316 1.421577 0.000000 19 C 7.304332 3.679495 4.442610 0.000000 20 N 6.204247 1.332435 2.398884 2.403241 0.000000 21 H 3.867986 4.571871 3.587277 7.706709 5.604104 22 H 4.186067 2.131769 1.088045 4.128878 2.605015 23 H 6.169298 2.697387 2.934476 2.200177 2.095767 24 H 8.990783 4.534571 5.718651 2.204044 3.323742 25 C 8.205558 3.566053 4.717646 1.533542 2.357978 26 H 7.859830 4.440062 5.087874 1.091695 3.271506 27 H 4.571956 2.764559 2.397460 5.860617 3.654123 28 C 1.397519 6.420686 5.158372 8.391690 7.018520 29 H 5.702516 2.999164 2.148060 5.864457 4.061897 30 C 1.393798 4.562661 3.536378 6.077631 4.868773 31 C 2.424296 3.786021 2.750244 6.112790 4.407916 32 H 2.159221 7.473667 6.181142 9.349099 8.063309 33 C 6.892025 1.515038 2.519068 4.768787 2.468461 34 H 2.152667 4.436337 3.635269 5.295416 4.439578 35 C 6.191602 2.952070 2.552871 6.570688 4.283150 36 H 3.402783 6.674973 5.441511 9.405644 7.593094 37 C 2.780206 4.637086 3.506174 7.385627 5.502822 38 C 2.414486 5.906070 4.666551 8.426507 6.717649 39 H 6.772200 2.132597 2.956886 5.257004 2.948997 40 C 7.234709 2.537421 2.912829 5.971226 3.726034 41 H 7.852946 2.160762 3.414269 4.606297 2.631054 42 H 5.929864 3.323295 2.913165 6.987363 4.618563 43 H 7.746733 2.854003 3.248901 5.888415 3.893536 44 H 8.071803 3.468571 3.937102 6.807269 4.573505 45 H 6.798537 3.964233 3.487395 7.499836 5.281219 21 22 23 24 25 21 H 0.000000 22 H 4.070707 0.000000 23 H 6.419365 2.431871 0.000000 24 H 8.786300 5.761305 4.071659 0.000000 25 C 7.933362 4.752270 3.046788 1.093903 0.000000 26 H 8.473741 4.649328 2.378671 2.750586 2.213997 27 H 2.305308 3.148622 5.009782 6.636508 5.865910 28 C 3.397635 4.854603 7.076962 10.009520 9.176152 29 H 4.203093 2.502286 3.898376 7.161389 6.087544 30 C 3.404707 3.103271 5.062085 7.661350 6.884348 31 C 2.158906 2.760393 5.000696 7.456411 6.635200 32 H 4.296355 5.827489 7.999507 11.029067 10.195470 33 C 4.769033 3.484549 4.046615 5.025784 4.196366 34 H 4.305799 3.043849 4.544070 6.932475 6.219779 35 C 3.351122 3.512521 5.093624 7.350755 6.396168 36 H 2.472897 5.529703 7.950587 10.791351 9.913829 37 C 1.088085 3.701875 6.093933 8.665962 7.812415 38 C 2.150792 4.653461 7.044380 9.863290 9.001231 39 H 4.430678 3.943330 4.779059 5.355831 4.661210 40 C 4.611097 3.926432 4.806946 6.376524 5.485089 41 H 5.853212 4.257720 4.233049 4.451515 3.722530 42 H 2.629179 3.897729 5.698622 7.677524 6.793538 43 H 5.418519 4.096619 4.582910 6.350397 5.414678 44 H 5.090941 4.981772 5.822627 6.931754 6.139453 45 H 3.819794 4.333792 5.887350 8.295458 7.323772 26 27 28 29 30 26 H 0.000000 27 H 6.758160 0.000000 28 C 8.964603 4.789717 0.000000 29 H 6.226062 3.943555 5.815404 0.000000 30 C 6.726014 3.443757 2.425788 4.936141 0.000000 31 C 6.860789 2.156069 2.810783 4.155936 1.404775 32 H 9.870950 5.853178 1.086847 6.667622 3.409281 33 C 5.550219 2.926065 7.268812 3.490976 5.642517 34 H 5.930487 3.820772 3.407203 5.266586 1.085345 35 C 7.200681 2.898753 6.113436 2.160284 5.302061 36 H 10.052479 4.634665 2.158465 5.668587 3.886242 37 C 8.111490 2.583224 2.414118 4.318411 2.418315 38 C 9.076018 3.973008 1.395410 5.184460 2.799418 39 H 6.159995 2.408847 7.106972 4.211818 5.513019 40 C 6.608457 3.437134 7.358511 2.859086 6.158454 41 H 5.345991 3.929518 8.306191 4.266373 6.562437 42 H 7.729504 2.290154 5.758230 3.064391 5.060023 43 H 6.365914 4.347642 7.915259 2.685888 6.699815 44 H 7.478286 3.983686 8.103248 3.843780 7.009539 45 H 8.050892 3.873619 6.543392 2.424551 6.066742 31 32 33 34 35 31 C 0.000000 32 H 3.897625 0.000000 33 C 4.601572 8.325903 0.000000 34 H 2.161702 4.302321 5.665514 0.000000 35 C 4.077866 7.046193 2.546103 5.766297 0.000000 36 H 3.417160 2.489699 7.113345 4.971496 5.426486 37 C 1.404320 3.400679 5.157168 3.405170 3.965205 38 C 2.435694 2.156819 6.506587 3.884703 5.102237 39 H 4.386579 8.175895 1.100780 5.583255 2.877310 40 C 4.995822 8.347771 1.540355 6.398981 1.529985 41 H 5.603912 9.368457 1.092841 6.465730 3.476303 42 H 3.708933 6.701951 2.821480 5.615570 1.098192 43 H 5.658932 8.873664 2.161738 6.876165 2.159257 44 H 5.763088 9.081201 2.159553 7.292565 2.178462 45 H 4.865341 7.380890 3.495868 6.622343 1.096490 36 37 38 39 40 36 H 0.000000 37 C 2.153578 0.000000 38 C 1.086897 1.394864 0.000000 39 H 6.869029 4.893450 6.284263 0.000000 40 C 6.848659 5.182696 6.431338 2.180904 0.000000 41 H 8.205097 6.232582 7.584631 1.755772 2.156595 42 H 4.897801 3.431290 4.628035 2.715094 2.158335 43 H 7.498327 5.898406 7.071356 3.072189 1.098743 44 H 7.378149 5.815711 7.066652 2.458389 1.096380 45 H 5.600889 4.508997 5.462498 3.863547 2.168867 41 42 43 44 45 41 H 0.000000 42 H 3.820963 0.000000 43 H 2.431339 3.063173 0.000000 44 H 2.490620 2.489060 1.760136 0.000000 45 H 4.303237 1.757715 2.482727 2.518193 0.000000 Stoichiometry C18H23NO3 Framework group C1[X(C18H23NO3)] Deg. of freedom 129 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.588124 -2.347895 -0.620005 2 1 0 -0.263034 -1.353934 -1.211495 3 8 0 -1.099811 -2.992998 1.472998 4 6 0 0.953515 0.369853 -1.039089 5 1 0 1.880538 1.717482 1.446608 6 1 0 -2.964561 -0.282267 -1.943553 7 6 0 0.824585 1.998610 1.372753 8 8 0 0.117723 -0.345607 -1.743616 9 1 0 -3.501331 -2.457971 -0.305759 10 1 0 -3.493566 1.278320 -1.300616 11 6 0 -3.249278 0.252828 -1.029193 12 1 0 3.806933 -3.086641 0.356170 13 6 0 -2.193822 -1.058068 0.726816 14 1 0 -4.803713 0.199213 0.471065 15 6 0 -1.172802 -2.216930 0.530058 16 6 0 3.684973 -2.030299 0.132119 17 6 0 -1.211470 1.156311 0.104167 18 6 0 0.056663 0.877618 0.683001 19 6 0 -3.603258 -1.624381 0.397056 20 7 0 -2.104551 0.188164 -0.097032 21 1 0 3.250878 1.718394 -0.716513 22 1 0 0.139694 -0.076772 1.198837 23 1 0 -2.123554 -0.755541 1.774144 24 1 0 -5.158864 -0.816518 -0.939080 25 6 0 -4.361111 -0.472569 -0.274314 26 1 0 -4.088101 -2.008731 1.296500 27 1 0 1.081062 1.390841 -1.422948 28 6 0 4.774322 -1.162218 0.245318 29 1 0 0.465441 2.088955 2.409189 30 6 0 2.437217 -1.557450 -0.270610 31 6 0 2.262001 -0.194516 -0.562332 32 1 0 5.744063 -1.539930 0.558642 33 6 0 -1.441814 2.534866 -0.480527 34 1 0 1.600752 -2.242890 -0.362655 35 6 0 0.676117 3.354164 0.670889 36 1 0 5.456846 0.872348 0.013646 37 6 0 3.365455 0.667776 -0.457664 38 6 0 4.612968 0.190835 -0.055317 39 1 0 -1.030049 2.548258 -1.501305 40 6 0 -0.795237 3.645321 0.368898 41 1 0 -2.510278 2.742992 -0.577326 42 1 0 1.247613 3.360747 -0.266861 43 1 0 -1.349381 3.737920 1.313136 44 1 0 -0.907124 4.601748 -0.155295 45 1 0 1.099139 4.148330 1.297502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4151983 0.2376083 0.1723251 Standard basis: 6-31G(d) (6D, 7F) There are 376 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 376 basis functions, 708 primitive gaussians, 376 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1923.9239343253 Hartrees. NAtoms= 45 NActive= 45 NUniq= 45 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 45. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 376 RedAO= T NBF= 376 NBsUse= 376 1.00D-06 NBFU= 376 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2539362140. Error on total polarization charges = 0.01001 SCF Done: E(RB3LYP) = -980.174426868 A.U. after 14 cycles Convg = 0.3174D-08 -V/T = 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13310 -19.12300 -19.11155 -14.40370 -10.29893 Alpha occ. eigenvalues -- -10.26833 -10.26773 -10.23868 -10.23241 -10.20489 Alpha occ. eigenvalues -- -10.20120 -10.19949 -10.19849 -10.19580 -10.19468 Alpha occ. eigenvalues -- -10.19338 -10.19285 -10.19181 -10.19039 -10.18850 Alpha occ. eigenvalues -- -10.18827 -10.18452 -1.06054 -1.01553 -0.98752 Alpha occ. eigenvalues -- -0.97234 -0.85701 -0.85065 -0.80696 -0.77110 Alpha occ. eigenvalues -- -0.76029 -0.74661 -0.74558 -0.73578 -0.66302 Alpha occ. eigenvalues -- -0.65173 -0.63468 -0.60730 -0.60122 -0.59851 Alpha occ. eigenvalues -- -0.58486 -0.56928 -0.54973 -0.52374 -0.51580 Alpha occ. eigenvalues -- -0.50549 -0.49249 -0.47717 -0.46019 -0.45732 Alpha occ. eigenvalues -- -0.44918 -0.44670 -0.44294 -0.43771 -0.43240 Alpha occ. eigenvalues -- -0.42375 -0.42203 -0.41752 -0.41432 -0.40962 Alpha occ. eigenvalues -- -0.40520 -0.39105 -0.38594 -0.37443 -0.36660 Alpha occ. eigenvalues -- -0.36433 -0.35777 -0.35333 -0.34572 -0.34284 Alpha occ. eigenvalues -- -0.33532 -0.33142 -0.32355 -0.32030 -0.29637 Alpha occ. eigenvalues -- -0.27826 -0.26231 -0.25438 -0.25264 -0.24827 Alpha occ. eigenvalues -- -0.22177 Alpha virt. eigenvalues -- -0.06097 -0.00492 0.00432 0.02780 0.06933 Alpha virt. eigenvalues -- 0.08081 0.08869 0.10195 0.10480 0.11274 Alpha virt. eigenvalues -- 0.11778 0.12752 0.12996 0.13621 0.14486 Alpha virt. eigenvalues -- 0.14642 0.15801 0.16098 0.16417 0.16710 Alpha virt. eigenvalues -- 0.17120 0.17677 0.17974 0.18081 0.19052 Alpha virt. eigenvalues -- 0.19489 0.19877 0.21050 0.21607 0.21869 Alpha virt. eigenvalues -- 0.22555 0.22980 0.23816 0.24489 0.25186 Alpha virt. eigenvalues -- 0.25531 0.27067 0.27948 0.28156 0.29178 Alpha virt. eigenvalues -- 0.30011 0.30535 0.30872 0.34263 0.34733 Alpha virt. eigenvalues -- 0.35459 0.37011 0.38033 0.40659 0.44378 Alpha virt. eigenvalues -- 0.47632 0.48378 0.49080 0.49732 0.50561 Alpha virt. eigenvalues -- 0.51668 0.52018 0.53126 0.53285 0.54525 Alpha virt. eigenvalues -- 0.54896 0.55537 0.56190 0.57011 0.57388 Alpha virt. eigenvalues -- 0.57841 0.58613 0.59203 0.59460 0.60274 Alpha virt. eigenvalues -- 0.60635 0.61446 0.61556 0.62078 0.62818 Alpha virt. eigenvalues -- 0.63601 0.64137 0.64554 0.65366 0.65951 Alpha virt. eigenvalues -- 0.66825 0.67389 0.67548 0.69447 0.69739 Alpha virt. eigenvalues -- 0.71499 0.72765 0.73823 0.75278 0.75783 Alpha virt. eigenvalues -- 0.77753 0.78687 0.79331 0.80533 0.81969 Alpha virt. eigenvalues -- 0.83135 0.83475 0.83819 0.84109 0.84778 Alpha virt. eigenvalues -- 0.84996 0.85319 0.85454 0.86527 0.86747 Alpha virt. eigenvalues -- 0.87803 0.88013 0.89210 0.89294 0.90655 Alpha virt. eigenvalues -- 0.91148 0.91964 0.92701 0.93026 0.93836 Alpha virt. eigenvalues -- 0.94026 0.94517 0.94789 0.95323 0.96521 Alpha virt. eigenvalues -- 0.97935 0.98775 0.99332 1.00318 1.00489 Alpha virt. eigenvalues -- 1.02319 1.03386 1.04515 1.05162 1.07027 Alpha virt. eigenvalues -- 1.08729 1.10182 1.12062 1.12664 1.13682 Alpha virt. eigenvalues -- 1.15261 1.16075 1.16361 1.17850 1.19811 Alpha virt. eigenvalues -- 1.22806 1.23592 1.23888 1.25296 1.28369 Alpha virt. eigenvalues -- 1.28595 1.31297 1.32695 1.34056 1.35216 Alpha virt. eigenvalues -- 1.38607 1.41383 1.41708 1.42293 1.44277 Alpha virt. eigenvalues -- 1.44988 1.46115 1.46540 1.48237 1.48709 Alpha virt. eigenvalues -- 1.50094 1.50921 1.51188 1.52142 1.55429 Alpha virt. eigenvalues -- 1.57455 1.59673 1.61781 1.62223 1.65019 Alpha virt. eigenvalues -- 1.67187 1.68459 1.70802 1.71629 1.74246 Alpha virt. eigenvalues -- 1.75660 1.76302 1.76849 1.77279 1.78629 Alpha virt. eigenvalues -- 1.79880 1.80677 1.82326 1.82440 1.84156 Alpha virt. eigenvalues -- 1.85304 1.85565 1.86977 1.88484 1.89106 Alpha virt. eigenvalues -- 1.89410 1.90737 1.92223 1.92584 1.93730 Alpha virt. eigenvalues -- 1.94598 1.95150 1.95854 1.96654 1.97128 Alpha virt. eigenvalues -- 1.98481 1.99396 2.00637 2.01211 2.01767 Alpha virt. eigenvalues -- 2.03219 2.04040 2.04544 2.06027 2.07367 Alpha virt. eigenvalues -- 2.07744 2.11889 2.13512 2.13700 2.14108 Alpha virt. eigenvalues -- 2.14928 2.16209 2.16926 2.17660 2.19168 Alpha virt. eigenvalues -- 2.20863 2.24244 2.25794 2.27147 2.27941 Alpha virt. eigenvalues -- 2.30177 2.31292 2.31917 2.32542 2.33214 Alpha virt. eigenvalues -- 2.36005 2.36619 2.37555 2.38713 2.39628 Alpha virt. eigenvalues -- 2.41737 2.42975 2.43849 2.47564 2.48618 Alpha virt. eigenvalues -- 2.49939 2.50388 2.51813 2.53794 2.56056 Alpha virt. eigenvalues -- 2.58550 2.59822 2.60289 2.61683 2.62429 Alpha virt. eigenvalues -- 2.65119 2.66174 2.69336 2.70876 2.72144 Alpha virt. eigenvalues -- 2.73866 2.74537 2.75228 2.75832 2.77462 Alpha virt. eigenvalues -- 2.81092 2.83282 2.85854 2.89576 2.93750 Alpha virt. eigenvalues -- 2.95838 2.96873 3.00559 3.04231 3.12803 Alpha virt. eigenvalues -- 3.14577 3.18999 3.40979 3.96714 4.01083 Alpha virt. eigenvalues -- 4.09133 4.12283 4.13411 4.16147 4.18425 Alpha virt. eigenvalues -- 4.21195 4.24341 4.27970 4.31460 4.35356 Alpha virt. eigenvalues -- 4.36119 4.41151 4.48082 4.50984 4.53709 Alpha virt. eigenvalues -- 4.57368 4.59710 4.65496 4.71631 4.74226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.450551 0.109159 -0.073308 0.014203 0.000000 0.000977 2 H 0.109159 0.288597 0.001420 -0.024057 -0.000002 0.000201 3 O -0.073308 0.001420 8.189756 -0.000025 0.000000 -0.000002 4 C 0.014203 -0.024057 -0.000025 4.917562 -0.004304 0.000349 5 H 0.000000 -0.000002 0.000000 -0.004304 0.577209 0.000000 6 H 0.000977 0.000201 -0.000002 0.000349 0.000000 0.546191 7 C 0.000031 -0.000029 0.000000 -0.016219 0.363228 -0.000006 8 O -0.097597 0.144606 -0.000026 0.304646 0.000087 0.002353 9 H 0.004716 0.000145 -0.000914 0.000002 0.000000 0.002377 10 H 0.000008 0.000008 0.000001 -0.000085 0.000000 -0.033574 11 C -0.000157 0.000220 -0.000096 -0.000114 0.000003 0.377620 12 H -0.000002 0.000007 -0.000002 -0.000147 -0.000001 0.000000 13 C -0.096633 0.000017 -0.102299 -0.000845 -0.000003 0.001726 14 H 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-0.000001 37 C 5.017680 0.515562 -0.000014 0.000014 0.000000 -0.000025 38 C 0.515562 4.887794 0.000000 0.000000 0.000000 -0.000008 39 H -0.000014 0.000000 0.540833 -0.031597 -0.029743 0.002690 40 C 0.000014 0.000000 -0.031597 5.009847 -0.029855 -0.042306 41 H 0.000000 0.000000 -0.029743 -0.029855 0.538880 0.000049 42 H -0.000025 -0.000008 0.002690 -0.042306 0.000049 0.587836 43 H 0.000000 0.000000 0.004837 0.378609 -0.003763 0.005585 44 H 0.000001 0.000000 -0.004574 0.373343 -0.001988 -0.004001 45 H 0.000000 -0.000001 -0.000037 -0.031835 -0.000135 -0.033951 43 44 45 1 O 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 4 C 0.000036 -0.000024 0.000103 5 H -0.000026 -0.000130 -0.001328 6 H 0.000001 0.000000 0.000000 7 C -0.003069 0.004739 -0.030719 8 O -0.000001 0.000001 -0.000001 9 H 0.000000 0.000000 0.000000 10 H -0.000037 0.000009 0.000000 11 C -0.000011 -0.000003 0.000000 12 H 0.000000 0.000000 0.000000 13 C -0.000003 0.000002 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C -0.004187 0.004121 0.000329 18 C -0.000827 0.000196 0.004429 19 C -0.000001 0.000000 0.000000 20 N 0.000077 -0.000086 0.000005 21 H 0.000001 0.000000 0.000015 22 H -0.000064 0.000012 -0.000133 23 H -0.000011 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 C 0.000001 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000009 0.000045 -0.000076 28 C 0.000000 0.000000 0.000000 29 H 0.003990 -0.000140 -0.005045 30 C 0.000000 0.000000 0.000000 31 C 0.000001 0.000000 -0.000014 32 H 0.000000 0.000000 0.000000 33 C -0.039264 -0.031983 0.004706 34 H 0.000000 0.000000 0.000000 35 C -0.040444 -0.031358 0.370964 36 H 0.000000 0.000000 0.000000 37 C 0.000000 0.000001 0.000000 38 C 0.000000 0.000000 -0.000001 39 H 0.004837 -0.004574 -0.000037 40 C 0.378609 0.373343 -0.031835 41 H -0.003763 -0.001988 -0.000135 42 H 0.005585 -0.004001 -0.033951 43 H 0.583846 -0.034503 -0.004135 44 H -0.034503 0.574415 -0.002362 45 H -0.004135 -0.002362 0.580375 Mulliken atomic charges: 1 1 O -0.651773 2 H 0.489815 3 O -0.556198 4 C 0.087782 5 H 0.155113 6 H 0.189332 7 C -0.275793 8 O -0.649453 9 H 0.171120 10 H 0.189566 11 C -0.147801 12 H 0.147956 13 C -0.038696 14 H 0.167290 15 C 0.589462 16 C -0.149956 17 C 0.443427 18 C -0.275178 19 C -0.318947 20 N -0.428189 21 H 0.152932 22 H 0.165790 23 H 0.186266 24 H 0.170611 25 C -0.284869 26 H 0.178910 27 H 0.149337 28 C -0.140027 29 H 0.155066 30 C -0.207148 31 C 0.143511 32 H 0.149050 33 C -0.366211 34 H 0.170263 35 C -0.278642 36 H 0.150217 37 C -0.199504 38 C -0.146479 39 H 0.194278 40 C -0.269583 41 H 0.182703 42 H 0.148185 43 H 0.153351 44 H 0.154266 45 H 0.148848 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.161958 3 O -0.556198 4 C 0.237119 7 C 0.034386 8 O -0.649453 11 C 0.231097 13 C 0.147570 15 C 0.589462 16 C -0.002000 17 C 0.443427 18 C -0.109388 19 C 0.031084 20 N -0.428189 25 C 0.053032 28 C 0.009023 30 C -0.036885 31 C 0.143511 33 C 0.010770 35 C 0.018390 37 C -0.046572 38 C 0.003738 40 C 0.038034 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6534.1898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5520 Y= 9.9230 Z= 0.1275 Tot= 10.5404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.5062 YY= -137.9334 ZZ= -137.6716 XY= -5.0410 XZ= 5.9455 YZ= 3.6300 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.8642 YY= -12.5630 ZZ= -12.3012 XY= -5.0410 XZ= 5.9455 YZ= 3.6300 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7000 YYY= 78.6412 ZZZ= 1.1927 XYY= 12.2907 XXY= -6.8221 XXZ= -1.5587 XZZ= -19.6409 YZZ= 19.0538 YYZ= -24.3671 XYZ= -11.2239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4648.5795 YYYY= -2891.0345 ZZZZ= -688.3258 XXXY= 23.6260 XXXZ= 101.9189 YYYX= -82.1897 YYYZ= 61.1615 ZZZX= 13.5312 ZZZY= 15.9950 XXYY= -1260.2338 XXZZ= -1008.4375 YYZZ= -615.3704 XXYZ= -29.6377 YYXZ= 42.3576 ZZXY= 0.8738 N-N= 1.923923934325D+03 E-N=-6.127180587128D+03 KE= 9.709584979270D+02 1\1\GINC-CX1-1-12-2\SP\RB3LYP\6-31G(d)\C18H23N1O3\NJM08\07-Dec-2012\0\ \# B3LYP/6-31G* scrf=(cpcm,solvent=DiMethylSulfoxide)\\2-HoukListInter Aldol-Ph ent anti -S HL TS step 2\\0,1\O,0,0.588124,-2.347895,0.620005 \H,0,0.263034,-1.353934,1.211495\O,0,1.099811,-2.992998,-1.472998\C,0, -0.953515,0.369853,1.039089\H,0,-1.880538,1.717482,-1.446608\H,0,2.964 561,-0.282267,1.943553\C,0,-0.824585,1.99861,-1.372753\O,0,-0.117723,- 0.345607,1.743616\H,0,3.501331,-2.457971,0.305759\H,0,3.493566,1.27832 ,1.300616\C,0,3.249278,0.252828,1.029193\H,0,-3.806933,-3.086641,-0.35 617\C,0,2.193822,-1.058068,-0.726816\H,0,4.803713,0.199213,-0.471065\C ,0,1.172802,-2.21693,-0.530058\C,0,-3.684973,-2.030299,-0.132119\C,0,1 .21147,1.156311,-0.104167\C,0,-0.056663,0.877618,-0.683001\C,0,3.60325 8,-1.624381,-0.397056\N,0,2.104551,0.188164,0.097032\H,0,-3.250878,1.7 18394,0.716513\H,0,-0.139694,-0.076772,-1.198837\H,0,2.123554,-0.75554 1,-1.774144\H,0,5.158864,-0.816518,0.93908\C,0,4.361111,-0.472569,0.27 4314\H,0,4.088101,-2.008731,-1.2965\H,0,-1.081062,1.390841,1.422948\C, 0,-4.774322,-1.162218,-0.245318\H,0,-0.465441,2.088955,-2.409189\C,0,- 2.437217,-1.55745,0.27061\C,0,-2.262001,-0.194516,0.562332\H,0,-5.7440 63,-1.53993,-0.558642\C,0,1.441814,2.534866,0.480527\H,0,-1.600752,-2. 24289,0.362655\C,0,-0.676117,3.354164,-0.670889\H,0,-5.456846,0.872348 ,-0.013646\C,0,-3.365455,0.667776,0.457664\C,0,-4.612968,0.190835,0.05 5317\H,0,1.030049,2.548258,1.501305\C,0,0.795237,3.645321,-0.368898\H, 0,2.510278,2.742992,0.577326\H,0,-1.247613,3.360747,0.266861\H,0,1.349 381,3.73792,-1.313136\H,0,0.907124,4.601748,0.155295\H,0,-1.099139,4.1 4833,-1.297502\\Version=EM64L-G09RevC.01\State=1-A\HF=-980.1744269\RMS D=3.174e-09\Dipole=1.3974581,3.9040245,-0.0501713\Quadrupole=18.485910 7,-9.3403028,-9.1456079,3.7478452,4.4203596,-2.6988379\PG=C01 [X(C18H2 3N1O3)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 19 minutes 48.9 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 7 11:53:18 2012.