Quantifying Electron Delocalization in Electrides Benjamin G. Janesko, Giovanni Scalmani, Michael J. Frisch Journal of Chemical Theory and Computation, submitted Supporting Information file 2 of 3 Calculated geometries, energies, and for for all molecules treated. !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 1 Geometries and HF ,MP2, and B3LYP 6-31++G(d,p) total energies, dmax, and at various d_i for the systems in Table 1 ============================= KC222 results Geometry: 19 9.091440 1.724260 0.892750 8 9.785950 -0.621790 -0.480020 8 10.338710 -0.432460 2.292950 8 6.580640 1.711230 2.258660 8 6.736040 2.297430 -0.499090 8 10.811430 3.467360 -0.459880 8 10.335630 3.865270 2.300020 7 9.122850 1.723640 -2.087220 7 9.058400 1.719500 3.850870 6 9.141510 0.341420 -2.569390 6 10.121130 -0.550410 -1.849360 6 10.613680 -1.556040 0.216440 6 10.175720 -1.665710 1.622210 6 10.024030 -0.548340 3.690140 6 10.062840 0.778020 4.339460 6 7.719480 1.295320 4.326600 6 6.594820 2.027820 3.640860 6 5.598710 2.480970 1.577200 6 5.498350 2.046440 0.169290 6 6.647080 1.986430 -1.885790 6 7.916060 2.416830 -2.577960 6 10.323700 2.441660 -2.565100 6 10.599240 3.724560 -1.838640 6 11.202800 4.645350 0.233580 6 11.504730 4.332900 1.652210 6 10.565800 3.714210 3.694430 6 9.364210 3.076900 4.339460 1 9.357800 0.289690 -3.514420 1 8.289400 -0.062080 -2.442950 1 10.050790 -1.407060 -2.207230 1 11.019870 -0.248300 -1.928650 1 11.524870 -1.241520 0.107150 1 10.499070 -2.441660 -0.214290 1 9.277480 -1.965740 1.735780 1 10.635040 -2.296810 2.142940 1 10.600130 -1.158750 4.114450 1 9.181920 -1.013910 3.707290 1 9.950720 0.641450 5.378780 1 10.970240 1.179440 4.178730 1 7.603580 1.469130 5.314490 1 7.594460 0.269000 4.221590 1 5.701970 1.738130 4.093020 1 6.604690 2.958960 3.771580 1 5.830520 3.455560 1.628640 1 4.736070 2.400270 2.057220 1 5.282360 1.096680 0.064290 1 4.806290 2.627880 -0.300010 1 5.930850 2.462350 -2.250090 1 6.414770 1.013910 -1.971510 1 7.811170 2.255430 -3.578710 1 8.034690 3.414180 -2.442950 1 10.259270 2.627880 -3.557280 1 11.066940 1.841590 -2.442950 1 11.374810 4.179780 -2.228660 1 9.895790 4.386700 -1.971510 1 10.502110 5.276460 0.150010 1 11.952590 5.007460 -0.192860 1 12.178270 3.621100 1.714350 1 11.813520 5.152310 2.121510 1 10.818450 4.614320 4.114450 1 11.308780 3.124490 3.793010 1 9.501950 3.083110 5.378780 1 8.572620 3.703870 4.135880 B3LYP results: # Total energies: # N electron -1867.90428857 # (N-D) electron -1867.83380985 # VDE (eV): 1.92 dmax (Bohr) 18.73 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.063970 67.804465 67.700811 67.720653 67.720653 1.0954451 0.073544 69.012230 68.900908 68.919797 68.919797 1.2000000 0.084427 69.784328 69.665255 69.682578 69.682578 1.3145341 0.096698 70.032106 69.905200 69.920304 69.920304 1.4400000 0.110403 69.677194 69.542349 69.554570 69.554570 1.5774410 0.125527 68.662380 68.519423 68.528138 68.528138 1.7280000 0.141980 66.961805 66.810467 66.815146 66.815146 1.8929292 0.159587 64.588497 64.428398 64.428654 64.428654 2.0736000 0.178075 61.597387 61.428040 61.423676 61.423676 2.2715150 0.197089 58.082605 57.903446 57.894481 57.894481 2.4883200 0.216215 54.168964 53.979407 53.966078 53.966078 2.7258180 0.235032 49.998930 49.798418 49.781158 49.781158 2.9859840 0.253178 45.717522 45.505556 45.484950 45.484950 3.2709816 0.270405 41.458143 41.234282 41.211010 41.211010 3.5831808 0.286628 37.331988 37.095806 37.070583 37.070583 3.9251779 0.301935 33.422470 33.173483 33.147009 33.147009 4.2998170 0.316584 29.784629 29.522221 29.495133 29.495133 4.7102135 0.330943 26.448282 26.171641 26.144490 26.144490 5.1597804 0.345445 23.423165 23.131252 23.104486 23.104486 5.6522562 0.360522 20.704500 20.396046 20.370012 20.370012 6.1917364 0.376560 18.277963 17.951497 17.926450 17.926450 6.7827074 0.393858 16.123610 15.777512 15.753632 15.753632 7.4300837 0.412617 14.218736 13.851307 13.828713 13.828713 8.1392489 0.432917 12.539817 12.149368 12.128134 12.128134 8.9161004 0.454686 11.063734 10.648706 10.628877 10.628877 9.7670987 0.477676 9.768475 9.327613 9.309206 9.309206 10.6993205 0.501377 8.633446 8.166042 8.149055 8.149055 11.7205184 0.524983 7.639572 7.145759 7.130174 7.130174 12.8391846 0.547385 6.769291 6.250346 6.236126 6.236126 14.0646221 0.567238 6.006533 5.465105 5.452200 5.452200 15.4070216 0.583108 5.336741 4.776939 4.765286 4.765286 16.8775465 0.593657 4.746917 4.174208 4.163734 4.163734 18.4884259 0.597832 4.225670 3.646590 3.637214 3.637214 20.2530558 0.595003 3.763224 3.184944 3.176583 3.176583 22.1861111 0.585040 3.351369 2.781196 2.773763 2.773763 ============================= NaTPA222-b results Geometry: 11 2.675750 10.956000 11.904120 7 1.025350 8.380610 11.900400 7 4.326150 13.531390 11.900400 6 1.845200 7.308380 11.295700 6 3.506300 14.603620 11.295700 1 1.199384 6.519881 10.969984 1 4.152116 15.392119 10.969984 6 2.653270 7.803590 10.110500 6 2.698230 14.108410 10.110500 1 1.958650 8.209700 9.451850 1 3.392850 13.702300 9.451850 1 3.285820 7.041060 9.786760 1 2.065680 14.870940 9.786760 7 3.524500 8.919640 10.462150 7 1.827000 12.992350 10.462150 6 4.572320 8.533990 11.409200 6 0.779180 13.378010 11.409200 1 4.077840 8.487250 12.354380 1 1.273660 13.424750 12.354380 1 4.869860 7.625380 11.200810 1 0.481630 14.286620 11.200810 6 5.699350 9.528800 11.403620 6 -0.348050 12.383200 11.403620 1 6.528830 9.276080 10.754270 1 -1.177530 12.635920 10.754270 1 6.154220 9.641280 12.261350 1 -0.802930 12.270720 12.261350 6 4.189150 9.492280 9.275090 6 1.162340 12.419720 9.275090 1 4.901970 9.071570 8.875060 1 0.449530 12.840430 8.875060 1 3.457070 9.655890 8.558760 1 1.894430 12.256110 8.558760 6 4.821700 10.814300 9.647210 6 0.529800 11.097700 9.647210 1 4.227680 11.554930 9.414640 1 1.123810 10.357070 9.414640 1 5.490640 10.999820 9.042520 1 -0.139340 10.912180 9.042520 7 5.185600 10.850820 11.053830 7 0.165900 11.061180 11.053830 6 6.129610 11.921590 11.351520 6 -0.778310 9.990410 11.351520 1 6.443200 11.774050 12.354380 1 -1.091910 10.137950 12.354380 1 6.828510 11.803260 10.735660 1 -1.477210 10.108740 10.735660 6 5.529170 13.312270 11.104060 6 -0.177870 8.599730 11.104060 1 6.293360 14.009070 11.442690 1 -0.942060 7.902930 11.442690 1 5.319390 13.307890 10.140270 1 0.032110 8.604110 10.140270 6 4.098180 11.265690 14.641060 6 1.253320 10.646310 14.641060 1 4.687910 11.218940 13.805650 1 0.663580 10.693060 13.805650 1 4.538070 11.613360 15.368560 1 0.813430 10.298640 15.368560 6 3.484900 9.926140 15.013180 6 1.866600 11.985860 15.013180 1 3.339330 9.933440 16.056980 1 2.012160 11.978560 16.056980 1 4.163470 9.349120 14.791770 1 1.188030 12.562880 14.791770 7 2.305430 9.717240 14.198240 7 3.046070 12.194760 14.198240 6 1.875160 8.323640 14.246610 6 3.476330 13.588360 14.246610 1 2.814890 7.815280 14.103350 1 2.536610 14.096720 14.103350 1 1.498420 8.092830 15.126680 1 3.853080 13.819170 15.126680 6 0.696760 8.076760 13.293990 6 4.654730 13.835240 13.293990 1 0.000000 8.662540 13.545170 1 5.477430 13.221528 13.596351 1 0.481630 7.187140 13.545170 1 4.945735 14.862531 13.363919 1 2.515358 6.924703 12.036362 1 2.836142 14.987297 12.036362 B3LYP results: # Total energies: # N electron -1543.21821396 # (N-D) electron -1543.14557817 # VDE (eV): 1.98 dmax (Bohr) 17.24 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.073649 78.976706 78.853505 78.878281 78.878281 1.0954451 0.085075 80.700055 80.566972 80.590976 80.590976 1.2000000 0.098118 81.935965 81.792841 81.815344 81.815344 1.3145341 0.112860 82.573720 82.420458 82.440659 82.440659 1.4400000 0.129332 82.510040 82.346582 82.363645 82.363645 1.5774410 0.147472 81.662375 81.488675 81.501789 81.501789 1.7280000 0.167118 79.982390 79.798380 79.806826 79.806826 1.8929292 0.188002 77.467153 77.272717 77.275934 77.275934 2.0736000 0.209746 74.165468 73.960420 73.958071 73.958071 2.2715150 0.231881 70.177315 69.961404 69.953419 69.953419 2.4883200 0.253905 65.645654 65.418583 65.405166 65.405166 2.7258180 0.275317 60.741596 60.503057 60.484668 60.484668 2.9859840 0.295691 55.645711 55.395418 55.372719 55.372719 3.2709816 0.314723 50.529253 50.266964 50.240747 50.240747 3.5831808 0.332258 45.538975 45.264503 45.235610 45.235610 3.9251779 0.348293 40.787964 40.501165 40.470418 40.470418 4.2998170 0.362950 36.353043 36.053793 36.021943 36.021943 4.7102135 0.376435 32.277611 31.965790 31.933483 31.933483 5.1597804 0.389000 28.577829 28.253287 28.221058 28.221058 5.6522562 0.400922 25.249961 24.912483 24.880761 24.880761 6.1917364 0.412493 22.277245 21.926510 21.895631 21.895631 6.7827074 0.424017 19.635438 19.270971 19.241196 19.241196 7.4300837 0.435809 17.296816 16.917941 16.889474 16.889474 8.1392489 0.448178 15.232791 14.838617 14.811615 14.811615 8.9161004 0.461364 13.415450 13.004926 12.979506 12.979506 9.7670987 0.475444 11.818352 11.390422 11.366665 11.366665 10.6993205 0.490211 10.416838 9.970716 9.948671 9.948671 11.7205184 0.505095 9.188095 8.723632 8.703316 8.703316 12.8391846 0.519150 8.111128 7.629181 7.610579 7.610579 14.0646221 0.531136 7.166738 6.669457 6.652530 6.652530 15.4070216 0.539701 6.337551 5.828483 5.813166 5.813166 16.8775465 0.543600 5.608065 5.092043 5.078254 5.078254 18.4884259 0.541895 4.964698 4.447516 4.435160 4.435160 20.2530558 0.534102 4.395763 3.883717 3.872689 3.872689 22.1861111 0.520237 3.891378 3.390755 3.380947 3.380947 ============================= NaTPA222-opt results Geometry: 11 2.678243 10.957457 11.904680 7 1.030298 8.348084 11.906705 7 4.326103 13.566646 11.899269 6 1.882226 7.294174 11.337348 6 3.473241 14.619475 11.329327 1 2.548595 6.927987 12.121872 1 2.808062 14.987058 12.114243 1 1.281683 6.419142 11.022213 1 4.073259 15.493959 11.011689 6 2.723750 7.740056 10.136195 6 2.629939 14.171401 10.130242 1 2.069997 8.051105 9.314165 1 3.282520 13.858884 9.307837 1 3.277622 6.853139 9.770675 1 2.075562 15.057681 9.763928 7 3.632362 8.852148 10.423444 7 1.721722 13.059876 10.420824 6 4.701399 8.476441 11.368667 6 0.654070 13.437339 11.366901 1 4.270155 8.385983 12.371278 1 1.086800 13.529737 12.368696 1 5.134150 7.493263 11.108168 1 0.220889 14.420006 11.105171 6 5.817237 9.541335 11.375223 6 -0.461701 12.372426 11.377088 1 6.653577 9.238795 10.719016 1 -1.298979 12.673683 10.721484 1 6.230858 9.631089 12.386500 1 -0.873879 12.284615 12.389125 6 4.244103 9.398951 9.207684 6 1.108284 12.510703 9.207005 1 4.982921 8.696537 8.780969 1 0.368867 13.212280 8.779945 1 3.470017 9.540631 8.444364 1 1.881286 12.367505 8.442875 6 4.903417 10.756832 9.530908 6 0.449416 11.153432 9.533781 1 4.211613 11.571741 9.292946 1 1.140853 10.338064 9.296318 1 5.797159 10.890531 8.894194 1 -0.445279 11.018574 8.898660 7 5.257627 10.832074 10.960955 7 0.097361 11.080914 10.964493 6 6.156182 11.949415 11.259257 6 -0.800720 9.964139 11.266358 1 6.498030 11.831160 12.293270 1 -1.140976 10.084428 12.300664 1 7.065554 11.914289 10.627726 1 -1.711055 9.998023 10.636149 6 5.518006 13.330670 11.071324 6 -0.162879 8.582504 11.080166 1 6.298176 14.092115 11.263926 1 -0.942790 7.821481 11.275465 1 5.238606 13.452917 10.022015 1 0.114885 8.458165 10.030670 6 4.118656 11.256741 14.791192 6 1.242352 10.663281 14.794036 1 4.879330 11.135924 14.012322 1 0.480353 10.782594 14.016221 1 4.628782 11.646954 15.690607 1 0.733691 10.274738 15.695019 6 3.483771 9.889062 15.116525 6 1.877703 12.031563 15.115802 1 3.266534 9.803565 16.196698 1 2.096661 12.119090 16.195457 1 4.194697 9.089723 14.876284 1 1.166391 12.830439 14.875170 7 2.267391 9.716428 14.314956 7 3.092845 12.202742 14.311985 6 1.792879 8.331039 14.313160 6 3.567306 13.588147 14.306910 1 2.653745 7.686795 14.103950 1 2.706076 14.231958 14.097849 1 1.419814 8.032593 15.312496 1 3.941944 13.888471 15.305085 6 0.672515 8.057528 13.302618 6 4.686054 13.859814 13.294073 1 -0.199737 8.659943 13.567794 1 5.558736 13.257946 13.559002 1 0.356959 7.003563 13.425795 1 5.001783 14.914025 13.414787 B3LYP results: # Total energies: # N electron -1543.74970816 # (N-D) electron -1543.67410691 # VDE (eV): 2.06 dmax (Bohr) 16.35 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.098355 77.855676 77.690177 77.723749 77.723749 1.0954451 0.112912 79.684054 79.505984 79.538563 79.538563 1.2000000 0.129347 81.067262 80.876689 80.907302 80.907302 1.3145341 0.147709 81.893197 81.690354 81.717921 81.717921 1.4400000 0.167956 82.053573 81.838833 81.862225 81.862225 1.5774410 0.189934 81.457041 81.230891 81.248999 81.248999 1.7280000 0.213356 80.043037 79.806027 79.817854 79.817854 1.8929292 0.237789 77.793975 77.546666 77.551426 77.551426 2.0736000 0.262680 74.743166 74.486082 74.483284 74.483284 2.2715150 0.287384 70.976209 70.709801 70.699313 70.699313 2.4883200 0.311240 66.624704 66.349328 66.331396 66.331396 2.7258180 0.333633 61.852840 61.568757 61.543982 61.543982 2.9859840 0.354077 56.839278 56.546661 56.515931 56.515931 3.2709816 0.372272 51.758020 51.456964 51.421356 51.421356 3.5831808 0.388132 46.762122 46.452644 46.413317 46.413317 3.9251779 0.401763 41.973040 41.655075 41.613176 41.613176 4.2998170 0.413441 37.476565 37.149954 37.106539 37.106539 4.7102135 0.423542 33.324500 32.988978 32.944968 32.944968 5.1597804 0.432499 29.540115 29.195290 29.151453 29.151453 5.6522562 0.440765 26.125185 25.770516 25.727468 25.727468 6.1917364 0.448786 23.066883 22.701651 22.659874 22.659874 6.7827074 0.456989 20.343534 19.966821 19.926683 19.926683 7.4300837 0.465757 17.928896 17.539583 17.501361 17.501361 8.1392489 0.475402 15.795060 15.391864 15.355761 15.355761 8.9161004 0.486107 13.914242 13.495821 13.461978 13.461978 9.7670987 0.497833 12.259768 11.824925 11.793430 11.793430 10.6993205 0.510243 10.806547 10.354520 10.325412 10.325412 11.7205184 0.522638 9.531250 9.062061 9.035336 9.035336 12.8391846 0.533985 8.412362 7.927144 7.902760 7.902760 14.0646221 0.543025 7.430223 6.931437 6.909318 6.909318 15.4070216 0.548455 6.567080 6.058542 6.038583 6.038583 16.8775465 0.549136 5.807135 5.293843 5.275921 5.275921 18.4884259 0.544275 5.136575 4.624348 4.608324 4.608324 20.2530558 0.533539 4.543523 4.038528 4.024256 4.024256 22.1861111 0.517073 4.017911 3.526178 3.513508 3.513508 ============================= Cs15C52 results Geometry: 8 7.345471 6.322728 6.395761 6 7.652058 4.945852 6.238869 6 5.990973 6.618081 6.101346 1 7.466598 4.705514 5.307203 1 7.079473 4.397244 6.866436 1 5.403028 6.095373 6.643688 1 5.801217 6.416268 5.220041 1 4.899795 3.607766 9.248866 8 9.352012 4.980182 7.881390 6 11.003470 6.762630 7.861052 6 10.695317 5.335056 8.181615 6 9.109139 4.760089 6.489702 1 11.998155 6.883914 8.067336 1 10.786777 7.027543 6.914859 1 11.315046 4.719371 7.718688 1 10.816477 5.184035 9.210128 1 9.432093 3.869361 6.256301 1 9.645215 5.409332 5.956076 8 5.812725 8.337778 7.724498 6 5.973539 9.718515 8.058620 6 5.774695 8.079858 6.325063 1 5.597343 9.783176 9.045488 1 5.434793 10.234902 7.399093 1 6.465822 8.579480 5.878599 1 4.839018 8.378708 5.985130 8 8.102596 9.535745 9.098754 8 10.224561 7.607203 8.692966 6 7.414245 10.156466 8.030534 6 9.509797 9.813959 9.155894 6 10.318777 8.959760 8.259093 1 7.807724 9.916842 7.137607 1 7.437217 11.131931 8.164183 1 9.637910 10.792435 8.793687 1 9.923362 9.112675 7.302246 1 11.301690 9.284283 8.348192 8 6.677087 3.588629 10.270600 8 4.555122 5.517172 10.676388 6 7.365438 2.967908 11.338820 6 5.269885 3.310415 10.213460 6 4.460905 4.164614 11.110261 1 6.971958 3.207532 12.231747 1 7.342465 1.992443 11.205171 1 5.141773 2.331939 10.575667 1 4.856320 4.011700 12.067108 1 3.477993 3.840091 11.021162 8 8.966958 4.786596 11.644856 6 8.806144 3.405859 11.310734 6 9.004987 5.044516 13.044291 1 9.182339 3.341198 10.323866 1 9.344890 2.889472 11.970261 1 8.313861 4.544894 13.490755 1 9.940664 4.745666 13.384224 8 5.427670 8.144193 11.487964 6 3.776213 6.361744 11.508302 6 4.084365 7.789318 11.187739 6 5.670544 8.364285 12.879652 1 2.781527 6.240460 11.302018 1 3.992905 6.096831 12.454495 1 3.464637 8.405003 11.650666 1 3.963206 7.940339 10.159226 1 5.347590 9.255013 13.113053 1 5.134468 7.715042 13.413278 55 7.389841 6.562187 9.684677 1 9.879887 9.516609 10.120487 8 7.434211 6.801646 12.973593 6 7.127624 8.178522 13.130485 6 8.788709 6.506293 13.268007 1 7.313085 8.418860 14.062151 1 7.700209 8.727130 12.502918 1 9.376655 7.029001 12.725666 1 8.978466 6.708106 14.149313 B3LYP results: # Total energies: # N electron -1557.93820532 # (N-D) electron -1557.87468557 # VDE (eV): 1.73 dmax (Bohr) 16.05 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.081639 76.247305 76.116646 76.141156 76.141156 1.0954451 0.093593 77.859606 77.719381 77.742697 77.742697 1.2000000 0.107107 78.968751 78.818928 78.840286 78.840286 1.3145341 0.122255 79.471268 79.311859 79.330436 79.330436 1.4400000 0.139050 79.275571 79.106597 79.121559 79.121559 1.5774410 0.157428 78.314297 78.135751 78.146310 78.146310 1.7280000 0.177225 76.555896 76.367705 76.373188 76.373188 1.8929292 0.198159 74.013156 73.815165 73.815081 73.815081 2.0736000 0.219827 70.746537 70.538516 70.532613 70.532613 2.2715150 0.241723 66.861007 66.642688 66.630986 66.630986 2.4883200 0.263272 62.496418 62.267556 62.250351 62.250351 2.7258180 0.283888 57.812998 57.573436 57.551273 57.551273 2.9859840 0.303054 52.974748 52.724454 52.698074 52.698074 3.2709816 0.320398 48.133926 47.872996 47.843262 47.843262 3.5831808 0.335744 43.419327 43.147931 43.115757 43.115757 3.9251779 0.349135 38.929787 38.648084 38.614368 38.614368 4.2998170 0.360820 34.732914 34.440958 34.406526 34.406526 4.7102135 0.371197 30.867870 30.565531 30.531102 30.531102 5.1597804 0.380737 27.350520 27.037449 27.003616 27.003616 5.6522562 0.389907 24.179338 23.854977 23.822204 23.822204 6.1917364 0.399110 21.340925 21.004557 20.973186 20.973186 6.7827074 0.408652 18.814566 18.465378 18.435646 18.435646 7.4300837 0.418743 16.575665 16.212804 16.184863 16.184863 8.1392489 0.429518 14.598162 14.220778 14.194711 14.194711 8.9161004 0.441012 12.856093 12.463399 12.439240 12.439240 9.7670987 0.453129 11.324513 10.915902 10.893643 10.893643 10.6993205 0.465535 9.979942 9.555196 9.534802 9.534802 11.7205184 0.477591 8.800532 8.360122 8.341532 8.341532 12.8391846 0.488330 7.766115 7.311514 7.294650 7.294650 14.0646221 0.496555 6.858248 6.392151 6.376922 6.376922 15.4070216 0.501027 6.060285 5.586650 5.572954 5.572954 16.8775465 0.500691 5.357471 4.881321 4.869050 4.869050 18.4884259 0.494872 4.736982 4.264020 4.253065 4.253065 20.2530558 0.483381 4.187883 3.724002 3.714252 3.714252 22.1861111 0.466517 3.700985 3.251776 3.243122 3.243122 ============================= LiC211 results Geometry: 8 5.261290 14.822740 8.163930 8 4.799110 14.822740 4.406670 8 6.327790 12.130290 6.360470 8 3.732610 12.130290 6.210130 7 7.064110 14.734320 6.013440 7 2.996290 14.734320 6.557160 6 2.977470 15.300890 7.931630 6 7.082920 15.300890 4.638970 6 4.301320 15.876950 8.276900 6 5.759080 15.876950 4.293700 6 6.623260 15.266190 8.353160 6 3.437130 15.266190 4.217440 6 7.186650 15.775160 7.044980 6 2.873750 15.775160 5.525620 6 8.076090 13.676830 6.182560 6 1.984310 13.676830 6.388040 6 7.556870 12.360460 5.670600 6 2.503530 12.360460 6.900000 6 4.361790 10.912450 6.590770 6 5.698610 10.912450 5.979830 3 5.030200 13.801530 6.285300 1 2.319930 15.981520 7.982330 1 7.740470 15.981520 4.588270 1 2.732400 14.477760 8.535440 1 7.327990 14.477760 4.035160 1 4.321950 16.236000 9.256150 1 5.738450 16.236000 3.314450 1 4.724360 16.675560 7.638730 1 5.336040 16.675560 4.931870 1 6.576480 16.030100 9.104470 1 3.483920 16.030100 3.466130 1 7.180110 14.433800 8.693830 1 2.880290 14.433800 3.876770 1 8.105660 16.006970 7.203790 1 1.954730 16.006970 5.366810 1 6.615720 16.629290 6.641470 1 3.444680 16.629290 5.929130 1 8.336050 13.529230 7.119150 1 1.724350 13.529230 5.451450 1 8.798820 13.922520 5.686100 1 1.261570 13.922520 6.884500 1 8.115720 11.562770 5.920750 1 1.944670 11.562770 6.649850 1 7.380310 12.372490 4.621790 1 2.680090 12.372490 7.948810 1 3.749510 10.153860 6.307090 1 6.310890 10.153860 6.263510 1 4.383320 10.894180 7.623650 1 5.677080 10.894180 4.946950 B3LYP results: # Total energies: # N electron -968.05566570 # (N-D) electron -967.97773928 # VDE (eV): 2.12 dmax (Bohr) 15.82 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.081893 49.269332 49.148813 49.168126 49.168126 1.0954451 0.092983 50.306807 50.177076 50.195450 50.195450 1.2000000 0.105426 51.027312 50.888244 50.905065 50.905065 1.3145341 0.119291 51.363629 51.215124 51.229731 51.229731 1.4400000 0.134616 51.254847 51.096797 51.108514 51.108514 1.5774410 0.151381 50.654504 50.486751 50.494937 50.494937 1.7280000 0.169504 49.538559 49.360855 49.364955 49.364955 1.8929292 0.188807 47.911634 47.723611 47.723219 47.723219 2.0736000 0.209028 45.810020 45.611190 45.606091 45.606091 2.2715150 0.229817 43.300337 43.090114 43.080317 43.080317 2.4883200 0.250752 40.473634 40.251392 40.237137 40.237137 2.7258180 0.271391 37.435810 37.200949 37.182684 37.182684 2.9859840 0.291326 34.296186 34.048188 34.026524 34.026524 3.2709816 0.310238 31.156552 30.895004 30.870659 30.870659 3.5831808 0.327950 28.102760 27.827346 27.801078 27.801078 3.9251779 0.344447 25.200064 24.910515 24.883066 24.883066 4.2998170 0.359865 22.492276 22.188319 22.160365 22.160365 4.7102135 0.374446 20.003883 19.685189 19.657313 19.657313 5.1597804 0.388495 17.743830 17.409983 17.382659 17.382659 5.6522562 0.402344 15.709756 15.360232 15.333822 15.333822 6.1917364 0.416303 13.891833 13.525994 13.500762 13.500762 6.7827074 0.430660 12.275834 11.892932 11.869053 11.869053 7.4300837 0.445639 10.845343 10.444536 10.422120 10.422120 8.1392489 0.461361 9.583209 9.163639 9.142743 9.142743 8.9161004 0.477774 8.472433 8.033375 8.014017 8.014017 9.7670987 0.494562 7.496641 7.037743 7.019911 7.019911 10.6993205 0.511088 6.640318 6.161905 6.145568 6.145568 11.7205184 0.526395 5.888926 5.392318 5.377425 5.377425 12.8391846 0.539285 5.228999 4.716737 4.703226 4.703226 14.0646221 0.548480 4.648250 4.124173 4.111971 4.111971 15.4070216 0.552816 4.135676 3.604806 3.593833 3.593833 16.8775465 0.551424 3.681655 3.149890 3.140061 3.140061 18.4884259 0.543861 3.277971 2.751656 2.742883 2.742883 20.2530558 0.530160 2.917769 2.403220 2.395414 2.395414 22.1861111 0.510794 2.595434 2.098489 2.091564 2.091564 Hartree-Fock results: # Total energies: # N electron -962.05472904 # (N-D) electron -961.99459307 # VDE (eV): 1.64 dmax (Bohr) 14.62 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.062091 49.287556 49.220239 49.222852 49.222852 1.0954451 0.070053 50.336990 50.262191 50.264564 50.264564 1.2000000 0.078940 51.065269 50.982245 50.984287 50.984287 1.3145341 0.088842 51.403500 51.311424 51.313041 51.313041 1.4400000 0.099850 51.289604 51.187550 51.188652 51.188652 1.5774410 0.112055 50.676705 50.563630 50.564140 50.564140 1.7280000 0.125544 49.541243 49.415981 49.415840 49.415840 1.8929292 0.140389 47.889233 47.750492 47.749668 47.749668 2.0736000 0.156646 45.759126 45.605504 45.603992 45.603992 2.2715150 0.174333 43.220190 43.050201 43.048029 43.048029 2.4883200 0.193434 40.366242 40.178360 40.175584 40.175584 2.7258180 0.213898 37.305665 37.098367 37.095067 37.095067 2.9859840 0.235641 34.149640 33.921453 33.917726 33.917726 3.2709816 0.258571 31.000991 30.750520 30.746470 30.746470 3.5831808 0.282577 27.945732 27.671683 27.667419 27.667419 3.9251779 0.307557 25.048531 24.749724 24.745349 24.745349 4.2998170 0.333403 22.352090 22.027465 22.023076 22.023076 4.7102135 0.359998 19.879509 19.528153 19.523832 19.523832 5.1597804 0.387190 17.638295 17.259469 17.255287 17.255287 5.6522562 0.414796 15.624740 15.217922 15.213933 15.213933 6.1917364 0.442574 13.827834 13.392770 13.389015 13.389015 6.7827074 0.470229 12.232345 11.769104 11.765610 11.765610 7.4300837 0.497397 10.821005 10.330044 10.326826 10.326826 8.1392489 0.523637 9.575962 9.058202 9.055263 9.055263 8.9161004 0.548408 8.479675 7.936593 7.933930 7.933930 9.7670987 0.571050 7.515421 6.949162 6.946766 6.946766 10.6993205 0.590784 6.667558 6.081059 6.078916 6.078916 11.7205184 0.606726 5.921655 5.318739 5.316834 5.316834 12.8391846 0.617958 5.264556 4.649969 4.648284 4.648284 14.0646221 0.623617 4.684419 4.063771 4.062287 4.062287 15.4070216 0.623028 4.170758 3.550335 3.549032 3.549032 16.8775465 0.615811 3.714457 3.100923 3.099785 3.099785 18.4884259 0.601967 3.307758 2.707778 2.706784 2.706784 20.2530558 0.581890 2.944181 2.364020 2.363156 2.363156 22.1861111 0.556330 2.618399 2.063571 2.062820 2.062820 MP2 results: # Total energies: # N electron -965.14516343 # (N-D) electron -965.07748088 # VDE (eV): 1.84 dmax (Bohr) 14.35 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.073567 48.887478 48.798379 48.806145 48.806145 1.0954451 0.083581 49.911866 49.813705 49.820995 49.820995 1.2000000 0.094813 50.623132 50.515187 50.521753 50.521753 1.3145341 0.107343 50.954512 50.835997 50.841583 50.841583 1.4400000 0.121236 50.845517 50.715565 50.719923 50.719923 1.5774410 0.136531 50.249986 50.107633 50.110544 50.110544 1.7280000 0.153234 49.143955 48.988129 48.989425 48.989425 1.8929292 0.171314 47.531831 47.361353 47.360935 47.360935 2.0736000 0.190691 45.449379 45.262980 45.260834 45.260834 2.2715150 0.211251 42.962453 42.758812 42.755007 42.755007 2.4883200 0.232833 40.161221 39.939018 39.933703 39.933703 2.7258180 0.255248 37.150718 36.908694 36.902082 36.902082 2.9859840 0.278311 34.039531 33.776538 33.768879 33.768879 3.2709816 0.301839 30.928882 30.643919 30.635481 30.635481 3.5831808 0.325686 27.904202 27.596422 27.587469 27.587469 3.9251779 0.349743 25.030416 24.699119 24.689896 24.689896 4.2998170 0.373939 22.351041 21.995660 21.986381 21.986381 4.7102135 0.398216 19.890260 19.510350 19.501197 19.501197 5.1597804 0.422525 17.656692 17.251939 17.243053 17.243053 5.6522562 0.446783 15.647626 15.217861 15.209352 15.209352 6.1917364 0.470881 13.852875 13.398106 13.390050 13.390050 6.7827074 0.494657 12.257850 11.778299 11.770746 11.770746 7.4300837 0.517896 10.845786 10.341938 10.334914 10.334914 8.1392489 0.540295 9.599224 9.071898 9.065413 9.065413 8.9161004 0.561446 8.500931 7.951382 7.945434 7.945434 9.7670987 0.580794 7.534424 6.964481 6.959055 6.959055 10.6993205 0.597627 6.684240 6.096459 6.091536 6.091536 11.7205184 0.611093 5.936071 5.333869 5.329423 5.329423 12.8391846 0.620267 5.276838 4.664561 4.660566 4.660566 14.0646221 0.624265 4.694743 4.077629 4.074054 4.074054 15.4070216 0.622371 4.179325 3.563327 3.560140 3.560140 16.8775465 0.614171 3.721481 3.112971 3.110140 3.110140 18.4884259 0.599625 3.313456 2.718843 2.716337 2.716337 20.2530558 0.579090 2.948766 2.374102 2.371889 2.371889 22.1861111 0.553278 2.622072 2.072693 2.070743 2.070743 ============================= Na2TCNQ results Geometry: 6 0.000000 0.000000 -0.153598 6 0.000000 0.000000 -1.599148 6 0.000000 1.214789 0.580802 6 0.000000 -1.214789 0.580802 6 0.000000 -1.157160 -2.394897 6 0.000000 1.157160 -2.394897 6 0.000000 1.216968 1.959851 6 0.000000 -1.216968 1.959851 7 0.000000 -2.041179 -3.169858 7 0.000000 2.041179 -3.169858 6 0.000000 0.000000 2.699266 6 0.000000 0.000000 4.131642 6 0.000000 -1.208550 4.872865 6 0.000000 1.208550 4.872865 7 0.000000 -2.216596 5.464260 7 0.000000 2.216596 5.464260 11 0.000000 -1.807012 -5.453842 11 0.000000 1.807012 -5.453842 1 0.000000 2.162978 2.493458 1 0.000000 2.162276 0.048141 1 0.000000 -2.162978 2.493458 1 0.000000 -2.162276 0.048141 B3LYP results: # Total energies: # N electron -1003.28245485 # (N-D) electron -1003.05590820 # VDE (eV): 6.16 dmax (Bohr) 5.45 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.215612 37.850548 36.840277 37.634077 36.841136 1.0954451 0.239538 38.159185 37.104938 37.920404 37.104181 1.2000000 0.264958 38.249413 37.159294 37.987018 37.156731 1.3145341 0.291733 38.092215 36.975768 37.805007 36.971243 1.4400000 0.319705 37.662148 36.530038 37.349041 36.523440 1.5774410 0.348704 36.940968 35.804509 36.600991 35.795782 1.7280000 0.378552 35.921187 34.791719 35.553479 34.780875 1.8929292 0.409059 34.608954 33.497114 34.212767 33.484242 2.0736000 0.440004 33.025673 31.940611 32.600386 31.925894 2.2715150 0.471113 31.207833 30.156496 30.753001 30.140215 2.4883200 0.502029 29.204852 28.191449 28.720282 28.173990 2.7258180 0.532288 27.075076 26.100867 26.560950 26.082705 2.9859840 0.561309 24.880542 23.944026 24.337556 23.925703 3.2709816 0.588414 22.681399 21.778932 22.110916 21.761001 3.5831808 0.612851 20.530999 19.657730 19.935179 19.640699 3.9251779 0.633835 18.472456 17.623403 17.854345 17.607679 4.2998170 0.650602 16.537053 15.708097 15.900606 15.693942 4.7102135 0.662457 14.744394 13.932983 14.094416 13.920504 5.1597804 0.668816 13.103841 12.309313 12.445861 12.298477 5.6522562 0.669252 11.616645 10.840156 10.956717 10.830832 6.1917364 0.663529 10.278220 9.522386 9.622684 9.514392 6.7827074 0.651650 9.080201 8.348591 8.435408 8.341734 7.4300837 0.633863 8.012100 7.308706 7.384137 7.302806 8.1392489 0.610666 7.062538 6.391297 6.456969 6.386200 8.9161004 0.582779 6.220079 5.584500 5.641721 5.580079 9.7670987 0.551087 5.473757 4.876659 4.926519 4.872810 10.6993205 0.516574 4.813364 4.256720 4.300151 4.253358 11.7205184 0.480247 4.229575 3.714458 3.752271 3.711515 12.8391846 0.443071 3.713972 3.240577 3.273483 3.237994 14.0646221 0.405915 3.258997 2.826727 2.855354 2.824456 15.4070216 0.369515 2.857888 2.465476 2.490374 2.463476 16.8775465 0.334462 2.504597 2.150245 2.171898 2.148481 18.4884259 0.301197 2.193712 1.875238 1.894071 1.873682 20.2530558 0.270024 1.920397 1.635364 1.651747 1.633990 22.1861111 0.241122 1.680322 1.426158 1.440413 1.424946 Hartree-Fock results: # Total energies: # N electron -998.28595941 # (N-D) electron -998.08342421 # VDE (eV): 5.51 dmax (Bohr) 5.60 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.190411 37.866274 36.797262 37.673121 36.800004 1.0954451 0.214038 38.180120 37.082204 37.964329 37.083957 1.2000000 0.239649 38.274595 37.157467 38.034339 37.158074 1.3145341 0.267162 38.119808 36.993735 37.853314 36.993067 1.4400000 0.296441 37.689562 36.564902 37.395151 36.562872 1.5774410 0.327310 36.965106 35.851773 36.641220 35.848349 1.7280000 0.359553 35.938785 34.845698 35.584021 34.840909 1.8929292 0.392912 34.616979 33.551530 34.230120 33.545477 2.0736000 0.427080 33.021694 31.989297 32.601759 31.982152 2.2715150 0.461683 31.190333 30.194091 30.736643 30.186098 2.4883200 0.496267 29.173396 28.213975 28.685668 28.205436 2.7258180 0.530285 27.030340 26.106086 26.508798 26.097343 2.9859840 0.563095 24.824182 23.931525 24.269683 23.922929 3.2709816 0.593962 22.615813 21.749931 22.029974 21.741808 3.5831808 0.622081 20.459029 19.614684 19.844332 19.607300 3.9251779 0.646602 18.397076 17.569499 17.756941 17.563032 4.2998170 0.666675 16.461089 15.646742 15.799884 15.641272 4.7102135 0.681502 14.670302 13.867391 13.993289 13.862902 5.1597804 0.690388 13.033561 12.242230 12.346771 12.238632 5.6522562 0.692814 11.551540 10.773741 10.861565 10.770902 6.1917364 0.688486 10.219083 9.458214 9.532827 9.455984 6.7827074 0.677386 9.027330 8.287722 8.351705 8.285962 7.4300837 0.659782 7.965404 7.251789 7.307031 7.250380 8.1392489 0.636234 7.021660 6.338668 6.386577 6.337517 8.9161004 0.607545 6.184508 5.536268 5.577923 5.535308 9.7670987 0.574703 5.442922 4.832776 4.869037 4.831958 10.6993205 0.538796 4.786696 4.217033 4.248610 4.216323 11.7205184 0.500930 4.206549 3.678750 3.706246 3.678124 12.8391846 0.462152 3.694119 3.208592 3.232527 3.208031 14.0646221 0.423397 3.241910 2.798190 2.819019 2.797683 15.4070216 0.385449 2.843213 2.440104 2.458226 2.439642 16.8775465 0.348925 2.492024 2.127759 2.143522 2.127336 18.4884259 0.314282 2.182968 1.855365 1.869075 1.854977 20.2530558 0.281828 1.911238 1.617843 1.629767 1.617486 22.1861111 0.251745 1.672532 1.410743 1.421113 1.410416 MP2 results: # Total energies: # N electron -1000.38487725 # (N-D) electron -1000.16923355 # VDE (eV): 5.87 dmax (Bohr) 5.37 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.235817 37.598800 36.774512 37.382663 36.754832 1.0954451 0.260420 37.929542 37.020804 37.689223 37.000703 1.2000000 0.286477 38.047718 37.057430 37.781583 37.037088 1.3145341 0.313875 37.922904 36.857510 37.629446 36.837093 1.4400000 0.342481 37.527830 36.397477 37.205702 36.377124 1.5774410 0.372150 36.842173 35.660466 36.490207 35.640282 1.7280000 0.402717 35.856322 34.639605 35.473546 34.619664 1.8929292 0.433991 34.574503 33.340688 34.160155 33.321045 2.0736000 0.465736 33.016610 31.783662 32.570159 31.764377 2.2715150 0.497637 31.218207 30.002500 30.739402 29.983668 2.4883200 0.529290 29.228454 28.043275 28.717389 28.025050 2.7258180 0.560178 27.106080 25.960583 26.563292 25.943193 2.9859840 0.589679 24.914018 23.812842 24.340604 23.796577 3.2709816 0.617087 22.713629 21.657275 22.111366 21.642451 3.5831808 0.641637 20.559570 19.545421 19.931027 19.532327 3.9251779 0.662545 18.496150 17.519888 17.844767 17.508726 4.2998170 0.679048 16.555597 15.612656 15.885707 15.603498 4.7102135 0.690449 14.758153 13.844896 14.074930 13.837670 5.1597804 0.696149 13.113519 12.227952 12.422858 12.222464 5.6522562 0.695702 11.623043 10.765019 10.931365 10.760995 6.1917364 0.688864 10.282083 9.453088 9.596079 9.450227 6.7827074 0.675634 9.082137 8.284828 8.408484 8.282846 7.4300837 0.656283 8.012569 7.250220 7.357631 7.248876 8.1392489 0.631351 7.061876 6.337847 6.431421 6.336952 8.9161004 0.601615 6.218532 5.535844 5.617504 5.535256 9.7670987 0.568029 5.471517 4.832542 4.903869 4.832162 10.6993205 0.531643 4.810599 4.216878 4.279199 4.216635 11.7205184 0.493524 4.226439 3.678618 3.733071 3.678463 12.8391846 0.454683 3.710611 3.208459 3.256029 3.208359 14.0646221 0.416017 3.255546 2.798052 2.839598 2.797983 15.4070216 0.378277 2.854463 2.439963 2.476239 2.439910 16.8775465 0.342054 2.501294 2.127619 2.159285 2.127574 18.4884259 0.307777 2.190603 1.855232 1.882868 1.855190 20.2530558 0.275735 1.917528 1.617719 1.641835 1.617677 22.1861111 0.246090 1.677718 1.410630 1.431671 1.410587 ============================= Li2TCNQ results Geometry: 6 0.000000 0.000000 -0.951771 6 0.000000 0.000000 -2.398797 6 0.000000 1.214716 -0.220769 6 0.000000 -1.214716 -0.220769 6 0.000000 -1.133448 -3.223712 6 0.000000 1.133448 -3.223712 6 0.000000 1.217233 1.159001 6 0.000000 -1.217233 1.159001 7 0.000000 -1.940662 -4.078726 7 0.000000 1.940662 -4.078726 6 0.000000 0.000000 1.896570 6 0.000000 0.000000 3.330035 6 0.000000 -1.208614 4.071010 6 0.000000 1.208614 4.071010 7 0.000000 -2.216731 4.661923 7 0.000000 2.216731 4.661923 3 0.000000 -1.598041 -5.957160 3 0.000000 1.598041 -5.957160 1 0.000000 2.163152 1.692589 1 0.000000 2.162292 -0.753611 1 0.000000 -2.163152 1.692589 1 0.000000 -2.162292 -0.753611 B3LYP results: # Total energies: # N electron -693.73491178 # (N-D) electron -693.50431150 # VDE (eV): 6.27 dmax (Bohr) 4.13 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.305228 33.311717 32.287893 32.982679 32.311703 1.0954451 0.336525 33.829975 32.759032 33.472402 32.780080 1.2000000 0.369452 34.159151 33.048610 33.772349 33.065960 1.3145341 0.403699 34.264468 33.123286 33.848069 33.135986 1.4400000 0.438855 34.113874 32.952188 33.667883 32.959324 1.5774410 0.474410 33.682066 32.510797 33.206894 32.511559 1.7280000 0.509763 32.954458 31.784785 32.450939 31.778541 1.8929292 0.544246 31.930467 30.773201 31.399859 30.759563 2.0736000 0.577146 30.625481 29.490378 30.069443 29.469270 2.2715150 0.607754 29.070981 27.966083 28.491530 27.937780 2.4883200 0.635394 27.312564 26.243680 26.712030 26.208820 2.7258180 0.659464 25.406040 24.376467 24.787022 24.336021 2.9859840 0.679446 23.412161 22.422744 22.777508 22.377951 3.2709816 0.694914 21.390930 20.440489 20.743755 20.392750 3.5831808 0.705530 19.396511 18.482547 18.740224 18.433304 3.9251779 0.711033 17.473554 16.593110 16.811908 16.543723 4.2998170 0.711243 15.655359 14.805823 14.992464 14.757475 4.7102135 0.706072 13.963788 13.143489 13.304084 13.097121 5.1597804 0.695547 12.410499 11.618984 11.758660 11.575276 5.6522562 0.679827 10.998914 10.236911 10.359700 10.196298 6.1917364 0.659217 9.726391 8.995543 9.104465 8.958252 6.7827074 0.634165 8.586227 7.888713 7.985966 7.854809 7.4300837 0.605252 7.569314 6.907460 6.994638 6.876884 8.1392489 0.573165 6.665386 6.041329 6.119611 6.013940 8.9161004 0.538658 5.863884 5.279332 5.349627 5.254931 9.7670987 0.502520 5.154517 4.610598 4.673645 4.588951 10.6993205 0.465524 4.527595 4.024778 4.081211 4.005637 11.7205184 0.428401 3.974180 3.512275 3.562663 3.495391 12.8391846 0.391800 3.486150 3.064348 3.109218 3.049480 14.0646221 0.356276 3.056182 2.673137 2.712984 2.660058 15.4070216 0.322274 2.677705 2.331631 2.366927 2.320135 16.8775465 0.290129 2.344842 2.033624 2.064813 2.023524 18.4884259 0.260072 2.052341 1.773638 1.801139 1.764768 20.2530558 0.232239 1.795515 1.546860 1.571064 1.539073 22.1861111 0.206684 1.570186 1.349069 1.370337 1.342235 Hartree-Fock results: # Total energies: # N electron -689.49183497 # (N-D) electron -689.27848984 # VDE (eV): 5.81 dmax (Bohr) 4.76 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.210091 33.330797 32.247007 33.118964 32.248749 1.0954451 0.236284 33.856493 32.740701 33.619240 32.741670 1.2000000 0.264875 34.192161 33.053530 33.927225 33.053591 1.3145341 0.295776 34.302101 33.150383 34.007287 33.149421 1.4400000 0.328799 34.153456 32.998561 33.826721 32.996497 1.5774410 0.363661 33.720358 32.571898 33.359908 32.568687 1.7280000 0.399964 32.987989 31.854814 32.592385 31.850454 1.8929292 0.437200 31.955928 30.845694 31.524202 30.840220 2.0736000 0.474738 30.640108 29.558903 30.171881 29.552392 2.2715150 0.511838 29.072876 28.024949 28.568476 28.017511 2.4883200 0.547664 27.300903 26.288529 26.761460 26.280308 2.7258180 0.581316 25.381114 24.404664 24.808634 24.395828 2.9859840 0.611872 23.375275 22.433492 22.772669 22.424226 3.2709816 0.638432 21.344168 20.434661 20.715242 20.425155 3.5831808 0.660175 19.342430 18.462307 18.691821 18.452741 3.9251779 0.676406 17.414861 16.561406 16.747925 16.551936 4.2998170 0.686589 15.594618 14.765874 14.917276 14.756627 4.7102135 0.690381 13.903206 13.098356 13.221755 13.089426 5.1597804 0.687643 12.351794 11.571290 11.672695 11.562746 5.6522562 0.678448 10.943275 10.188716 10.272934 10.180609 6.1917364 0.663086 9.674514 8.948344 9.019060 8.940712 6.7827074 0.642043 8.538400 7.843517 7.903483 7.836392 7.4300837 0.615990 7.525531 6.864886 6.916138 6.858290 8.1392489 0.585742 6.625452 6.001710 6.045765 5.995654 8.9161004 0.552214 5.827511 5.242799 5.280814 5.237282 9.7670987 0.516365 5.121397 4.577146 4.610026 4.572153 10.6993205 0.479139 4.497435 3.994317 4.022792 3.989821 11.7205184 0.441422 3.946728 3.484663 3.509339 3.480630 12.8391846 0.403997 3.461192 3.039418 3.060806 3.035807 14.0646221 0.367522 3.033537 2.650706 2.669243 2.647478 15.4070216 0.332520 2.657215 2.311515 2.327579 2.308631 16.8775465 0.299382 2.326362 2.015636 2.029555 2.013061 18.4884259 0.268372 2.035731 1.757599 1.769658 1.755300 20.2530558 0.239646 1.780638 1.532594 1.543042 1.530543 22.1861111 0.213270 1.556906 1.336410 1.345463 1.334582 MP2 results: # Total energies: # N electron -691.58895566 # (N-D) electron -691.36139123 # VDE (eV): 6.19 dmax (Bohr) 4.55 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.251701 33.058832 32.214023 32.826309 32.194845 1.0954451 0.278689 33.600776 32.669655 33.341312 32.650430 1.2000000 0.307620 33.959543 32.944636 33.671011 32.925548 1.3145341 0.338392 34.098937 33.006261 33.779342 32.987464 1.4400000 0.370830 33.985061 32.824328 33.632628 32.805931 1.5774410 0.404684 33.590498 32.374938 33.203762 32.356990 1.7280000 0.439605 32.898485 31.644225 32.476393 31.626712 1.8929292 0.475132 31.906439 30.631441 31.448451 30.614297 2.0736000 0.510684 30.628150 29.350808 30.134342 29.333932 2.2715150 0.545554 29.094085 27.831661 28.565238 27.814954 2.4883200 0.578919 27.349511 26.116678 26.787192 26.100078 2.7258180 0.609885 25.450571 24.258333 24.857175 24.241844 2.9859840 0.637527 23.458900 22.314098 22.837663 22.297808 3.2709816 0.660962 21.435730 20.341243 20.790699 20.325312 3.5831808 0.679411 19.436567 18.392107 18.772525 18.376738 3.9251779 0.692257 17.507310 16.510608 16.829662 16.495999 4.2998170 0.699070 15.682273 14.730320 14.996896 14.716627 4.7102135 0.699629 13.984030 13.074118 13.297091 13.061428 5.1597804 0.693905 12.424661 11.555025 11.742422 11.543359 5.6522562 0.682056 11.007772 10.177810 10.336387 10.167139 6.1917364 0.664421 9.730747 8.940895 9.076059 8.931163 6.7827074 0.641501 8.586827 7.838224 7.954183 7.829366 7.4300837 0.613951 7.566815 6.860902 6.960905 6.852862 8.1392489 0.582552 6.660358 5.998513 6.085083 5.991236 8.9161004 0.548174 5.856829 5.240082 5.315218 5.233519 9.7670987 0.511729 5.145887 4.574738 4.640057 4.568840 10.6993205 0.474120 4.517801 3.992130 4.048967 3.986844 11.7205184 0.436191 3.963602 3.482657 3.532138 3.477929 12.8391846 0.398692 3.475129 3.037574 3.080659 3.033352 14.0646221 0.362254 3.045021 2.649018 2.686534 2.645251 15.4070216 0.327377 2.666660 2.309979 2.342643 2.306619 16.8775465 0.294432 2.334121 2.014248 2.042684 2.011253 18.4884259 0.263666 2.042102 1.756352 1.781106 1.753682 20.2530558 0.235220 1.785871 1.531480 1.553028 1.529103 22.1861111 0.209147 1.561209 1.335420 1.354177 1.333305 ============================= NaCalix results Geometry: 6 -1.140720 2.929116 -0.157952 6 -0.715791 3.788053 0.832610 7 0.000000 2.371909 -0.735858 6 0.715791 3.788053 0.832610 1 -1.362241 4.353388 1.492712 6 1.140720 2.929116 -0.157952 1 0.000000 1.939464 -1.672282 1 1.362241 4.353388 1.492712 6 2.524515 2.524515 -0.593977 1 2.611339 2.611339 -1.689134 1 3.237704 3.237704 -0.167880 6 -2.524515 2.524515 -0.593977 1 -2.611339 2.611339 -1.689134 1 -3.237704 3.237704 -0.167880 6 1.140720 -2.929116 -0.157952 6 0.715791 -3.788053 0.832610 7 0.000000 -2.371909 -0.735858 6 -0.715791 -3.788053 0.832610 1 1.362241 -4.353388 1.492712 6 -1.140720 -2.929116 -0.157952 1 0.000000 -1.939464 -1.672282 1 -1.362241 -4.353388 1.492712 6 -2.524515 -2.524515 -0.593977 1 -2.611339 -2.611339 -1.689134 1 -3.237704 -3.237704 -0.167880 6 2.524515 -2.524515 -0.593977 1 2.611339 -2.611339 -1.689134 1 3.237704 -3.237704 -0.167880 6 -2.929116 -1.140720 -0.157952 6 -3.788053 -0.715791 0.832610 7 -2.371909 0.000000 -0.735858 6 -3.788053 0.715791 0.832610 1 -4.353388 -1.362241 1.492712 6 -2.929116 1.140720 -0.157952 1 -1.939464 0.000000 -1.672282 1 -4.353388 1.362241 1.492712 6 2.929116 1.140720 -0.157952 6 3.788053 0.715791 0.832610 7 2.371909 0.000000 -0.735858 6 3.788053 -0.715791 0.832610 1 4.353388 1.362241 1.492712 6 2.929116 -1.140720 -0.157952 1 1.939464 0.000000 -1.672282 1 4.353388 -1.362241 1.492712 11 0.000000 0.000000 0.311151 B3LYP results: # Total energies: # N electron -1155.50239723 # (N-D) electron -1155.37110793 # VDE (eV): 3.57 dmax (Bohr) 4.25 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.226161 53.804871 53.493772 53.536241 53.536241 1.0954451 0.253591 54.766879 54.435308 54.474298 54.474298 1.2000000 0.283371 55.420269 55.068696 55.102797 55.102797 1.3145341 0.315430 55.699486 55.328560 55.356308 55.356308 1.4400000 0.349594 55.542703 55.153183 55.173146 55.173146 1.5774410 0.385575 54.899784 54.492459 54.503334 54.503334 1.7280000 0.422939 53.740412 53.316019 53.316746 53.316746 1.8929292 0.461074 52.060947 51.620113 51.609993 51.609993 2.0736000 0.499168 49.888547 49.431769 49.410574 49.410574 2.2715150 0.536230 47.281323 46.809017 46.777055 46.777055 2.4883200 0.571121 44.324027 43.836630 43.794768 43.794768 2.7258180 0.602645 41.119696 40.617821 40.567436 40.567436 2.9859840 0.629655 37.778758 37.263371 37.206237 37.206237 3.2709816 0.651166 34.407768 33.880330 33.818466 33.818466 3.5831808 0.666459 31.099988 30.562543 30.498036 30.498036 3.9251779 0.675146 27.929381 27.384557 27.319396 27.319396 4.2998170 0.677194 24.948481 24.399401 24.335344 24.335344 4.7102135 0.672907 22.189557 21.639678 21.578164 21.578164 5.1597804 0.662871 19.667849 19.120770 19.062874 19.062874 5.6522562 0.647882 17.385615 16.844871 16.791302 16.791302 6.1917364 0.628835 15.336026 14.804923 14.756057 14.756057 6.7827074 0.606634 13.506430 12.987922 12.943859 12.943859 7.4300837 0.582107 11.880826 11.377467 11.338093 11.338093 8.1392489 0.555946 10.441641 9.955583 9.920639 9.920639 8.9161004 0.528679 9.170931 8.703966 8.673109 8.673109 9.7670987 0.500688 8.051185 7.604802 7.577649 7.577649 10.6993205 0.472236 7.065818 6.641256 6.617419 6.617419 11.7205184 0.443512 6.199472 5.797748 5.776854 5.776854 12.8391846 0.414671 5.438162 5.060083 5.041787 5.041787 14.0646221 0.385873 4.769321 4.415469 4.399458 4.399458 15.4070216 0.357300 4.181771 3.852481 3.838475 3.838475 16.8775465 0.329160 3.665642 3.360976 3.348729 3.348729 18.4884259 0.301682 3.212265 2.931998 2.921291 2.921291 20.2530558 0.275097 2.814044 2.557665 2.548306 2.548306 22.1861111 0.249626 2.464327 2.231057 2.222879 2.222879 Hartree-Fock results: # Total energies: # N electron -1148.65620204 # (N-D) electron -1148.54972526 # VDE (eV): 2.90 dmax (Bohr) 4.86 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.189833 53.674814 53.439703 53.462342 53.462342 1.0954451 0.214620 54.662697 54.407401 54.427739 54.427739 1.2000000 0.241955 55.343883 55.067362 55.084645 55.084645 1.3145341 0.271904 55.650759 55.351921 55.365388 55.365388 1.4400000 0.304470 55.519428 55.197110 55.206034 55.206034 1.5774410 0.339559 54.897942 54.550907 54.554645 54.554645 1.7280000 0.376954 53.754677 53.381639 53.379681 53.379681 1.8929292 0.416261 52.085377 51.685060 51.677088 51.677088 2.0736000 0.456879 49.917336 49.488587 49.474522 49.474522 2.2715150 0.497976 47.309499 46.851439 46.831481 46.831481 2.4883200 0.538517 44.347959 43.860168 43.834805 43.834805 2.7258180 0.577298 41.137341 40.620061 40.590052 40.590052 2.9859840 0.613046 37.789644 37.243956 37.210277 37.210277 3.2709816 0.644516 34.412756 33.840700 33.804470 33.804470 3.5831808 0.670596 31.100884 30.505508 30.467898 30.467898 3.9251779 0.690403 27.928490 27.313799 27.275943 27.275943 4.2998170 0.703342 24.948157 24.318981 24.281898 24.281898 4.7102135 0.709155 22.191816 21.553597 21.518129 21.518129 5.1597804 0.707903 19.674089 19.032626 18.999406 18.999406 5.6522562 0.699946 17.396475 16.757643 16.727086 16.727086 6.1917364 0.685884 15.351394 14.720876 14.693193 14.693193 6.7827074 0.666487 13.525563 12.908620 12.883848 12.883848 7.4300837 0.642621 11.902557 11.303846 11.281891 11.281891 8.1392489 0.615174 10.464603 9.888072 9.868751 9.868751 8.9161004 0.584997 9.193773 8.642615 8.625695 8.625695 9.7670987 0.552873 8.072736 7.549400 7.534632 7.534632 10.6993205 0.519489 7.085194 6.591437 6.578571 6.578571 11.7205184 0.485436 6.216114 5.753072 5.741875 5.741875 12.8391846 0.451213 5.451821 5.020089 5.010349 5.010349 14.0646221 0.417244 4.780010 4.379713 4.371239 4.371239 15.4070216 0.383892 4.189698 3.820550 3.813178 3.813178 16.8775465 0.351471 3.671136 3.332498 3.326081 3.326081 18.4884259 0.320252 3.215714 2.906637 2.901050 2.901050 20.2530558 0.290463 2.815847 2.535117 2.530251 2.530251 22.1861111 0.262291 2.464859 2.211049 2.206808 2.206808 MP2 results: # Total energies: # N electron -1152.06816767 # (N-D) electron -1151.94379286 # VDE (eV): 3.38 dmax (Bohr) 4.55 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.206591 53.339475 53.071490 53.102187 53.102187 1.0954451 0.233004 54.280139 53.990277 54.018706 54.018706 1.2000000 0.262026 54.917962 54.605516 54.630726 54.630726 1.3145341 0.293679 55.188219 54.852536 54.873538 54.873538 1.4400000 0.327894 55.029779 54.670247 54.686066 54.686066 1.5774410 0.364500 54.392980 54.009012 54.018746 54.018746 1.7280000 0.403175 53.247638 52.838683 52.841573 52.841573 1.8929292 0.443412 51.589829 51.155401 51.150909 51.150909 2.0736000 0.484489 49.445960 48.985715 48.973593 48.973593 2.2715150 0.525459 46.872964 46.386811 46.367158 46.367158 2.4883200 0.565176 43.954073 43.442329 43.415613 43.415613 2.7258180 0.602358 40.790621 40.254171 40.221217 40.221217 2.9859840 0.635686 37.491316 36.931760 36.893695 36.893695 3.2709816 0.663917 34.161136 33.580887 33.539053 33.539053 3.5831808 0.686015 30.892036 30.294337 30.250179 30.250179 3.9251779 0.701237 27.757005 27.145868 27.100818 27.100818 4.2998170 0.709204 24.807956 24.188002 24.143377 24.143377 4.7102135 0.709913 22.076849 21.453100 21.410018 21.410018 5.1597804 0.703714 19.578869 18.956497 18.915826 18.915826 5.6522562 0.691247 17.316402 16.700479 16.662817 16.662817 6.1917364 0.673357 15.282873 14.678152 14.643834 14.643834 6.7827074 0.650981 13.465964 12.876705 12.845844 12.845844 7.4300837 0.625069 11.850061 11.279928 11.252460 11.252460 8.1392489 0.596505 10.418009 9.870026 9.845765 9.845765 8.9161004 0.566058 9.152305 8.628869 8.607558 8.607558 9.7670987 0.534367 8.035870 7.538805 7.520154 7.520154 10.6993205 0.501947 7.052537 6.583157 6.566873 6.566873 11.7205184 0.469211 6.187321 5.746502 5.732306 5.732306 12.8391846 0.436498 5.426558 5.014793 5.002427 5.002427 14.0646221 0.404101 4.757939 4.375375 4.364606 4.364606 15.4070216 0.372288 4.170478 3.816941 3.807565 3.807565 16.8775465 0.341310 3.654436 3.329453 3.321290 3.321290 18.4884259 0.311405 3.201223 2.904036 2.896927 2.896927 20.2530558 0.282788 2.803279 2.532872 2.526681 2.526681 22.1861111 0.255648 2.453958 2.209096 2.203703 2.203703 ============================= LiCalix results Geometry: 6 1.140546 2.923798 0.115189 6 0.717661 3.836899 -0.816843 7 0.000000 2.305506 0.652356 6 -0.717661 3.836899 -0.816843 1 1.363054 4.440840 -1.442926 6 -1.140546 2.923798 0.115189 1 0.000000 1.967787 1.630631 1 -1.363054 4.440840 -1.442926 6 -2.521268 2.521268 0.549029 1 -2.607440 2.607440 1.645609 1 -3.235094 3.235094 0.125542 6 2.521268 2.521268 0.549029 1 2.607440 2.607440 1.645609 1 3.235094 3.235094 0.125542 6 -1.140546 -2.923798 0.115189 6 -0.717661 -3.836899 -0.816843 7 0.000000 -2.305506 0.652356 6 0.717661 -3.836899 -0.816843 1 -1.363054 -4.440840 -1.442926 6 1.140546 -2.923798 0.115189 1 0.000000 -1.967787 1.630631 1 1.363054 -4.440840 -1.442926 6 2.521268 -2.521268 0.549029 1 2.607440 -2.607440 1.645609 1 3.235094 -3.235094 0.125542 6 -2.521268 -2.521268 0.549029 1 -2.607440 -2.607440 1.645609 1 -3.235094 -3.235094 0.125542 6 2.923798 -1.140546 0.115189 6 3.836899 -0.717661 -0.816843 7 2.305506 0.000000 0.652356 6 3.836899 0.717661 -0.816843 1 4.440840 -1.363054 -1.442926 6 2.923798 1.140546 0.115189 1 1.967787 0.000000 1.630631 1 4.440840 1.363054 -1.442926 6 -2.923798 1.140546 0.115189 6 -3.836899 0.717661 -0.816843 7 -2.305506 0.000000 0.652356 6 -3.836899 -0.717661 -0.816843 1 -4.440840 1.363054 -1.442926 6 -2.923798 -1.140546 0.115189 1 -1.967787 0.000000 1.630631 1 -4.440840 -1.363054 -1.442926 3 0.000000 0.000000 0.340016 B3LYP results: # Total energies: # N electron -1000.73029377 # (N-D) electron -1000.58767106 # VDE (eV): 3.88 dmax (Bohr) 3.88 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.252204 51.539758 51.203738 51.245646 51.245646 1.0954451 0.281996 52.608729 52.250007 52.288370 52.288370 1.2000000 0.314132 53.383877 53.002927 53.036336 53.036336 1.3145341 0.348468 53.796675 53.394213 53.421210 53.421210 1.4400000 0.384763 53.781889 53.358818 53.377972 53.377972 1.5774410 0.422642 53.285743 52.843089 52.853095 52.853095 1.7280000 0.461580 52.274261 51.813105 51.812893 51.812893 1.8929292 0.500864 50.740329 50.261767 50.250616 50.250616 2.0736000 0.539576 48.707992 48.213124 48.190770 48.190770 2.2715150 0.576602 46.232766 45.722744 45.689454 45.689454 2.4883200 0.610675 43.397423 42.873550 42.830149 42.830149 2.7258180 0.640464 40.303720 39.767578 39.715417 39.715417 2.9859840 0.664708 37.061513 36.515101 36.455953 36.455953 3.2709816 0.682338 33.777433 33.223267 33.159181 33.159181 3.5831808 0.692611 30.545333 29.986482 29.919602 29.919602 3.9251779 0.695187 27.440103 26.880138 26.812527 26.812527 4.2998170 0.690155 24.515359 23.958212 23.891708 23.891708 4.7102135 0.678016 21.804468 21.254230 21.190341 21.190341 5.1597804 0.659619 19.323720 18.784397 18.724249 18.724249 5.6522562 0.636052 17.076349 16.551625 16.495961 16.495961 6.1917364 0.608533 15.056448 14.549485 14.498700 14.498700 6.7827074 0.578286 13.252227 12.765547 12.719744 12.719744 7.4300837 0.546424 11.648489 11.183935 11.143000 11.143000 8.1392489 0.513877 10.228382 9.787168 9.750837 9.750837 8.9161004 0.481337 8.974582 8.557399 8.525322 8.525322 9.7670987 0.449280 7.870082 7.477226 7.449014 7.449014 10.6993205 0.417990 6.898688 6.530184 6.505441 6.505441 11.7205184 0.387617 6.045326 5.701021 5.679365 5.679365 12.8391846 0.358232 5.296205 4.975826 4.956899 4.956899 14.0646221 0.329879 4.638885 4.342052 4.325529 4.325529 15.4070216 0.302601 4.062261 3.788489 3.774075 3.774075 16.8775465 0.276456 3.556501 3.305182 3.292613 3.292613 18.4884259 0.251523 3.112947 2.883336 2.872380 2.872380 20.2530558 0.227885 2.723998 2.515210 2.505661 2.505661 22.1861111 0.205628 2.382994 2.194008 2.185687 2.185687 Hartree-Fock results: # Total energies: # N electron -994.25903246 # (N-D) electron -994.14197951 # VDE (eV): 3.19 dmax (Bohr) 4.37 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.218455 51.415919 51.150698 51.174081 51.174081 1.0954451 0.245892 52.511959 52.224313 52.245190 52.245190 1.2000000 0.275881 53.316069 53.005028 53.022608 53.022608 1.3145341 0.308419 53.757649 53.422252 53.435741 53.435741 1.4400000 0.343422 53.769371 53.408665 53.417307 53.417307 1.5774410 0.380710 53.295625 52.908677 52.911796 52.911796 1.7280000 0.419953 52.301106 51.887037 51.884095 51.884095 1.8929292 0.460638 50.778056 50.336124 50.326771 50.326771 2.0736000 0.502024 48.750633 48.280351 48.264480 48.264480 2.2715150 0.543131 46.275162 45.776455 45.754243 45.754243 2.4883200 0.582755 43.435737 42.909130 42.881056 42.881056 2.7258180 0.619531 40.335690 39.782479 39.749319 39.749319 2.9859840 0.652058 37.086434 36.508826 36.471601 36.471601 3.2709816 0.679007 33.795914 33.197095 33.157001 33.157001 3.5831808 0.699273 30.558924 29.943035 29.901343 29.901343 3.9251779 0.712072 27.450863 26.822879 26.780835 26.780835 4.2998170 0.717014 24.525445 23.890967 23.849699 23.849699 4.7102135 0.714129 21.815789 21.180772 21.141216 21.141216 5.1597804 0.703830 19.337691 18.708133 18.670997 18.670997 5.6522562 0.686864 17.093765 16.475399 16.441150 16.441150 6.1917364 0.664216 15.077468 14.475492 14.444372 14.444372 6.7827074 0.636996 13.276461 12.695335 12.667400 12.667400 7.4300837 0.606345 11.675145 11.118472 11.093636 11.093636 8.1392489 0.573339 10.256444 9.726943 9.705024 9.705024 8.9161004 0.538920 9.002985 8.502537 8.483301 8.483301 9.7670987 0.503871 7.897851 7.427601 7.410791 7.410791 10.6993205 0.468804 6.925032 6.485516 6.470872 6.470872 11.7205184 0.434185 6.069683 5.660951 5.648224 5.648224 12.8391846 0.400358 5.318244 4.939968 4.928927 4.928927 14.0646221 0.367581 4.658478 4.310029 4.300463 4.300463 15.4070216 0.336055 4.079438 3.759946 3.751665 3.751665 16.8775465 0.305944 3.571402 3.279793 3.272626 3.272626 18.4884259 0.277381 3.125777 2.860801 2.854598 2.854598 20.2530558 0.250476 2.734991 2.495254 2.489885 2.489885 22.1861111 0.225310 2.392387 2.176378 2.171727 2.171727 MP2 results: # Total energies: # N electron -997.67051661 # (N-D) electron -997.53484235 # VDE (eV): 3.69 dmax (Bohr) 4.14 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.232164 51.074931 50.781637 50.812202 50.812202 1.0954451 0.260912 52.124075 51.806785 51.834974 51.834974 1.2000000 0.292256 52.885255 52.543295 52.568147 52.568147 1.3145341 0.326150 53.290733 52.923551 52.944067 52.944067 1.4400000 0.362444 53.275916 52.883078 52.898275 52.898275 1.5774410 0.400876 52.787428 52.368630 52.377591 52.377591 1.7280000 0.441018 51.791349 51.346433 51.348382 51.348382 1.8929292 0.482250 50.280196 49.809202 49.803574 49.803574 2.0736000 0.523724 48.277192 47.780440 47.766954 47.766954 2.2715150 0.564361 45.836615 45.314824 45.293539 45.293539 2.4883200 0.602873 43.039699 42.494122 42.465474 42.465474 2.7258180 0.637845 39.986506 39.419063 39.383862 39.383862 2.9859840 0.667853 36.785212 36.198589 36.157974 36.157974 3.2709816 0.691603 33.540934 32.938621 32.893976 32.893976 3.5831808 0.708071 30.346293 29.732542 29.685382 29.685382 3.9251779 0.716624 27.275296 26.654990 26.606831 26.606831 4.2998170 0.717060 24.381032 23.759476 23.711724 23.711724 4.7102135 0.709641 21.696664 21.079325 21.033174 21.033174 5.1597804 0.695031 19.238528 18.630743 18.587120 18.587120 5.6522562 0.674206 17.010078 16.416782 16.376327 16.376327 6.1917364 0.648348 15.005722 14.431222 14.394298 14.394298 6.7827074 0.618708 13.214031 12.661857 12.628590 12.628590 7.4300837 0.586485 11.620183 11.093028 11.063363 11.063363 8.1392489 0.552742 10.207699 9.707447 9.681202 9.681202 8.9161004 0.518342 8.959622 8.487443 8.464362 8.464362 9.7670987 0.483935 7.859294 7.415778 7.395569 7.395569 10.6993205 0.449980 6.890849 6.476139 6.458504 6.458504 11.7205184 0.416785 6.039505 5.653420 5.638070 5.638070 12.8391846 0.384555 5.291726 4.933845 4.920508 4.920508 14.0646221 0.353430 4.635278 4.304993 4.293420 4.293420 15.4070216 0.323526 4.059219 3.755757 3.745725 3.745725 16.8775465 0.294946 3.553833 3.276273 3.267580 3.267580 18.4884259 0.267792 3.110545 2.857817 2.850285 2.850285 20.2530558 0.242154 2.721804 2.492703 2.486177 2.486177 22.1861111 0.218113 2.380980 2.174183 2.168525 2.168525 ============================= LiB10 results Geometry: 5 -0.866375 0.000000 -1.270707 5 0.000000 1.485151 -0.783881 5 0.866375 0.000000 -1.270707 5 0.000000 -1.485151 -0.783881 5 -1.460487 0.917880 0.113467 5 1.460487 0.917880 0.113467 5 1.460487 -0.917880 0.113467 5 -1.460487 -0.917880 0.113467 1 -1.576674 0.000000 -2.225144 1 0.000000 2.442815 -1.488599 1 1.576674 0.000000 -2.225144 1 0.000000 -2.442815 -1.488599 1 -2.481777 1.524645 0.155841 1 2.481777 1.524645 0.155841 1 2.481777 -1.524645 0.155841 1 -2.481777 -1.524645 0.155841 5 0.000000 -1.807296 0.933022 5 0.000000 1.807296 0.933022 1 0.000000 -2.933224 1.315694 1 0.978078 -1.144763 1.458844 1 -0.978078 -1.144763 1.458844 1 -0.978078 1.144763 1.458844 1 0.978078 1.144763 1.458844 1 0.000000 2.933224 1.315694 3 0.000000 0.000000 2.568827 B3LYP results: # Total energies: # N electron -264.52412247 # (N-D) electron -264.27641594 # VDE (eV): 6.74 dmax (Bohr) 2.40 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.476216 19.654192 18.985262 19.081619 19.081619 1.0954451 0.522601 20.248607 19.536482 19.631244 19.631244 1.2000000 0.569368 20.773823 20.023449 20.113952 20.113952 1.3145341 0.615374 21.206753 20.425171 20.508275 20.508275 1.4400000 0.659279 21.520177 20.716594 20.788746 20.788746 1.5774410 0.699576 21.684683 20.870331 20.927719 20.927719 1.7280000 0.734689 21.671643 20.859390 20.898172 20.898172 1.8929292 0.763056 21.456976 20.660644 20.677282 20.677282 2.0736000 0.783272 21.025174 20.258602 20.250252 20.250252 2.2715150 0.794204 20.372841 19.648795 19.613716 19.613716 2.4883200 0.795126 19.510910 18.840004 18.777894 18.777894 2.7258180 0.785817 18.464829 17.854646 17.766829 17.766829 2.9859840 0.766621 17.272399 16.726998 16.616388 16.616388 3.2709816 0.738455 15.979552 15.499449 15.370273 15.370273 3.5831808 0.702739 14.634949 14.217554 14.074882 14.074882 3.9251779 0.661224 13.284576 12.924976 12.774164 12.774164 4.2998170 0.615812 11.967500 11.659388 11.505538 11.505538 4.7102135 0.568333 10.713437 10.450002 10.297553 10.297553 5.1597804 0.520390 9.542243 9.316873 9.169363 9.169363 5.6522562 0.473266 8.464892 8.271625 8.131626 8.131626 6.1917364 0.427906 7.485296 7.319023 7.188206 7.188206 6.7827074 0.384948 6.602329 6.458821 6.338101 6.338101 7.4300837 0.344779 5.811649 5.687463 5.577166 5.577166 8.1392489 0.307600 5.107103 4.999445 4.899474 4.899474 8.9161004 0.273475 4.481704 4.388286 4.298257 4.298257 9.7670987 0.242379 3.928255 3.847173 3.766524 3.766524 10.6993205 0.214221 3.439713 3.369354 3.297423 3.297423 11.7205184 0.188868 3.009386 2.948364 2.884441 2.884441 12.8391846 0.166157 2.631035 2.578140 2.521509 2.521509 14.0646221 0.145906 2.298909 2.253083 2.203042 2.203042 15.4070216 0.127923 2.007756 1.968070 1.923951 1.923951 16.8775465 0.112008 1.752815 1.718454 1.679631 1.679631 18.4884259 0.097969 1.529796 1.500047 1.465937 1.465937 20.2530558 0.085615 1.334855 1.309095 1.279168 1.279168 22.1861111 0.074768 1.164561 1.142250 1.116021 1.116021 Hartree-Fock results: # Total energies: # N electron -262.35034040 # (N-D) electron -262.13557957 # VDE (eV): 5.84 dmax (Bohr) 2.34 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.485248 19.612611 18.946921 19.037142 19.037142 1.0954451 0.533138 20.210068 19.499940 19.588435 19.588435 1.2000000 0.581435 20.739972 19.990061 20.074299 20.074299 1.3145341 0.628910 21.178857 20.395951 20.472949 20.472949 1.4400000 0.674091 21.498982 20.692103 20.758497 20.758497 1.5774410 0.715317 21.670317 20.850630 20.902815 20.902815 1.7280000 0.750829 21.663594 20.844051 20.878408 20.878408 1.8929292 0.778892 21.454131 20.648823 20.662031 20.662031 2.0736000 0.797946 21.025936 20.249156 20.238573 20.238573 2.2715150 0.806786 20.375300 19.640430 19.604472 19.604472 2.4883200 0.804714 19.513062 18.831432 18.769890 18.769890 2.7258180 0.791663 18.464808 17.844727 17.758936 17.758936 2.9859840 0.768256 17.268705 16.714863 16.607656 16.607656 3.2709816 0.735766 15.971227 15.484589 15.360025 15.360025 3.5831808 0.695973 14.621676 14.199865 14.062784 14.062784 3.9251779 0.650953 13.266681 12.904754 12.760241 12.760241 4.2998170 0.602815 11.945846 11.637267 11.490149 11.490149 4.7102135 0.553475 10.689242 10.426839 10.281303 10.281303 5.1597804 0.504511 9.516855 9.293602 9.152973 9.152973 5.6522562 0.457094 8.439581 8.249110 8.115799 8.115799 6.1917364 0.412017 7.461094 7.297950 7.173513 7.173513 6.7827074 0.369759 6.579954 6.439636 6.324916 6.324916 7.4300837 0.330566 5.791502 5.670373 5.565655 5.565655 8.1392489 0.294521 5.089318 4.984457 4.889627 4.889627 8.9161004 0.261604 4.466223 4.375273 4.289946 4.289946 9.7670987 0.231725 3.914907 3.835937 3.759560 3.759560 10.6993205 0.204751 3.428277 3.359678 3.291602 3.291602 11.7205184 0.180518 2.999630 2.940040 2.879576 2.879576 12.8391846 0.158846 2.622741 2.570987 2.517441 2.517441 14.0646221 0.139543 2.291880 2.246945 2.199641 2.199641 15.4070216 0.122410 2.001821 1.962818 1.921115 1.921115 16.8775465 0.107253 1.747823 1.713976 1.677274 1.677274 18.4884259 0.093878 1.525614 1.496244 1.463990 1.463990 20.2530558 0.082105 1.331363 1.305878 1.277568 1.277568 22.1861111 0.071761 1.161656 1.139539 1.114717 1.114717 MP2 results: # Total energies: # N electron -263.42820559 # (N-D) electron -263.18753350 # VDE (eV): 6.55 dmax (Bohr) 2.43 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.464670 19.480190 18.822416 18.918968 18.918968 1.0954451 0.510702 20.059371 19.358181 19.453425 19.453425 1.2000000 0.557344 20.571088 19.831154 19.922449 19.922449 1.3145341 0.603499 20.992769 20.220814 20.305042 20.305042 1.4400000 0.647852 21.297705 20.502583 20.576218 20.576218 1.5774410 0.688897 21.456961 20.649538 20.708801 20.708801 1.7280000 0.725020 21.442305 20.635095 20.676190 20.676190 1.8929292 0.754588 21.229891 20.436415 20.455859 20.455859 2.0736000 0.776077 20.804210 20.038107 20.033120 20.033120 2.2715150 0.788222 20.161579 19.435559 19.404458 19.404458 2.4883200 0.790167 19.312358 18.637141 18.579666 18.579666 2.7258180 0.781576 18.281183 17.664635 17.582121 17.582121 2.9859840 0.762743 17.104932 16.551537 16.446863 16.446863 3.2709816 0.734584 15.828639 15.339427 15.216741 15.216741 3.5831808 0.698565 14.500215 14.073134 13.937392 13.937392 3.9251779 0.656537 13.165127 12.795756 12.652173 12.652173 4.2998170 0.610511 11.862154 11.544585 11.398114 11.398114 4.7102135 0.562423 10.620914 10.348619 10.203555 10.203555 5.1597804 0.513960 9.461281 9.227813 9.087567 9.087567 5.6522562 0.466467 8.394298 8.193760 8.060796 8.060796 6.1917364 0.420916 7.423951 7.251230 7.127133 7.127133 6.7827074 0.377947 6.549181 6.399998 6.285616 6.285616 7.4300837 0.337932 5.765708 5.636550 5.532163 5.532163 8.1392489 0.301039 5.067447 4.955441 4.860924 4.860924 8.9161004 0.267303 4.447492 4.350276 4.265232 4.265232 9.7670987 0.236660 3.898737 3.814338 3.738207 3.738207 10.6993205 0.208992 3.414235 3.340981 3.273112 3.273112 11.7205184 0.184141 2.987388 2.923840 2.863544 2.863544 12.8391846 0.161923 2.612041 2.556944 2.503531 2.503531 14.0646221 0.142144 2.282513 2.234770 2.187569 2.187569 15.4070216 0.124602 1.993612 1.952257 1.910634 1.910634 16.8775465 0.109093 1.740625 1.704812 1.668172 1.668172 18.4884259 0.095421 1.519299 1.488286 1.456082 1.456082 20.2530558 0.083397 1.325821 1.298962 1.270693 1.270693 22.1861111 0.072842 1.156792 1.133522 1.108736 1.108736 ============================= Li2 results Geometry: 3 0.000000 0.000000 -0.612678 3 0.000000 0.000000 2.112678 B3LYP results: # Total energies: # N electron -15.01471930 # (N-D) electron -14.81900101 # VDE (eV): 5.33 dmax (Bohr) 7.74 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.082201 1.647904 1.647904 1.722417 1.491189 1.0954451 0.090871 1.654595 1.654595 1.736462 1.481857 1.2000000 0.100861 1.649001 1.649001 1.738445 1.458696 1.3145341 0.112436 1.632006 1.632006 1.729103 1.422473 1.4400000 0.125902 1.604936 1.604936 1.709563 1.374407 1.5774410 0.141616 1.569481 1.569481 1.681252 1.316094 1.7280000 0.159973 1.527578 1.527578 1.645779 1.249405 1.8929292 0.181396 1.481279 1.481279 1.604800 1.176363 2.0736000 0.206304 1.432600 1.432600 1.559877 1.099020 2.2715150 0.235059 1.383376 1.383376 1.512356 1.019336 2.4883200 0.267903 1.335128 1.335128 1.463270 0.939084 2.7258180 0.304881 1.288971 1.288971 1.413282 0.859780 2.9859840 0.345767 1.245553 1.245553 1.362680 0.782660 3.2709816 0.390002 1.205056 1.205056 1.311435 0.708675 3.5831808 0.436659 1.167235 1.167235 1.259290 0.638521 3.9251779 0.484443 1.131505 1.131505 1.205885 0.572681 4.2998170 0.531745 1.097046 1.097046 1.150882 0.511464 4.7102135 0.576735 1.062917 1.062917 1.094062 0.455038 5.1597804 0.617504 1.028176 1.028176 1.035393 0.403456 5.6522562 0.652230 0.991975 0.991975 0.975047 0.356673 6.1917364 0.679353 0.953648 0.953648 0.913388 0.314555 6.7827074 0.697712 0.912766 0.912766 0.850933 0.276888 7.4300837 0.706645 0.869172 0.869172 0.788300 0.243399 8.1392489 0.706028 0.822976 0.822976 0.726158 0.213766 8.9161004 0.696243 0.774532 0.774532 0.665181 0.187640 9.7670987 0.678104 0.724386 0.724386 0.606005 0.164663 10.6993205 0.652749 0.673219 0.673219 0.549201 0.144488 11.7205184 0.621515 0.621775 0.621775 0.495252 0.126784 12.8391846 0.585822 0.570804 0.570804 0.444536 0.111250 14.0646221 0.547075 0.521005 0.521005 0.397318 0.097617 15.4070216 0.506581 0.472990 0.472990 0.353754 0.085646 16.8775465 0.465498 0.427262 0.427262 0.313895 0.075131 18.4884259 0.424805 0.384198 0.384198 0.277700 0.065890 20.2530558 0.385286 0.344054 0.344054 0.245053 0.057768 22.1861111 0.347537 0.306972 0.306972 0.215778 0.050629 ============================= LiNCH results Geometry: 7 0.000000 0.000000 0.000000 3 -2.095200 0.000000 0.000000 6 1.164800 0.000000 0.000000 1 2.234300 0.000000 0.000000 B3LYP results: # Total energies: # N electron -100.93133209 # (N-D) electron -100.77083052 # VDE (eV): 4.37 dmax (Bohr) 6.28 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.159497 4.986811 4.818112 4.822713 4.822713 1.0954451 0.178384 5.063473 4.877284 4.881186 4.881186 1.2000000 0.199089 5.112900 4.907678 4.910744 4.910744 1.3145341 0.221651 5.131642 4.905755 4.907873 4.907873 1.4400000 0.246081 5.116846 4.868589 4.869677 4.869677 1.5774410 0.272353 5.066611 4.794234 4.794246 4.794246 1.7280000 0.300399 4.980302 4.682044 4.680973 4.680973 1.8929292 0.330096 4.858750 4.532905 4.530780 4.530780 2.0736000 0.361247 4.704335 4.349329 4.346209 4.346209 2.2715150 0.393571 4.520889 4.135381 4.131349 4.131349 2.4883200 0.426694 4.313457 3.896442 3.891603 3.891603 2.7258180 0.460138 4.087911 3.638842 3.633308 3.633308 2.9859840 0.493326 3.850495 3.369384 3.363276 3.363276 3.2709816 0.525591 3.607335 3.094854 3.088299 3.088299 3.5831808 0.556178 3.364009 2.821573 2.814702 2.814702 3.9251779 0.584273 3.125209 2.555043 2.547990 2.547990 4.2998170 0.609024 2.894544 2.299720 2.292620 2.292620 4.7102135 0.629582 2.674487 2.058924 2.051914 2.051914 5.1597804 0.645162 2.466448 1.834870 1.828078 1.828078 5.6522562 0.655103 2.270959 1.628778 1.622317 1.622317 6.1917364 0.658938 2.087901 1.441037 1.435000 1.435000 6.7827074 0.656444 1.916746 1.271393 1.265847 1.265847 7.4300837 0.647676 1.756772 1.119129 1.114113 1.114113 8.1392489 0.632955 1.607223 0.983217 0.978742 0.978742 8.9161004 0.612843 1.467404 0.862449 0.858505 0.858505 9.7670987 0.588075 1.336727 0.755537 0.752095 0.752095 10.6993205 0.559502 1.214716 0.661180 0.658197 0.658197 11.7205184 0.528018 1.100985 0.578112 0.575539 0.575539 12.8391846 0.494508 0.995215 0.505134 0.502920 0.502920 14.0646221 0.459807 0.897127 0.441129 0.439224 0.439224 15.4070216 0.424671 0.806461 0.385071 0.383431 0.383431 16.8775465 0.389763 0.722959 0.336029 0.334613 0.334613 18.4884259 0.355643 0.646354 0.293163 0.291937 0.291937 20.2530558 0.322769 0.576360 0.255723 0.254657 0.254657 22.1861111 0.291491 0.512671 0.223038 0.222109 0.222109 ============================= Li results Geometry: 3 0.000000 0.000000 0.000000 B3LYP results: # Total energies: # N electron -7.49120173 # (N-D) electron -7.28459325 # VDE (eV): 5.62 dmax (Bohr) 6.02 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.153349 0.899420 0.745561 0.745816 0.745816 1.0954451 0.170124 0.910881 0.740919 0.740838 0.740838 1.2000000 0.188609 0.917080 0.729364 0.728918 0.728918 1.3145341 0.208945 0.918567 0.711284 0.710453 0.710453 1.4400000 0.231267 0.916114 0.687289 0.686068 0.686068 1.5774410 0.255701 0.910671 0.658182 0.656576 0.656576 1.7280000 0.282345 0.903295 0.624901 0.622926 0.622926 1.8929292 0.311247 0.895063 0.588461 0.586139 0.586139 2.0736000 0.342373 0.886979 0.549887 0.547247 0.547247 2.2715150 0.375568 0.879876 0.510159 0.507234 0.507234 2.4883200 0.410515 0.874330 0.470156 0.466985 0.466985 2.7258180 0.446700 0.870591 0.430631 0.427261 0.427261 2.9859840 0.483387 0.868551 0.392187 0.388676 0.388676 3.2709816 0.519624 0.867743 0.355289 0.351704 0.351704 3.5831808 0.554275 0.867382 0.320273 0.316690 0.316690 3.9251779 0.586078 0.866445 0.287369 0.283868 0.283868 4.2998170 0.613737 0.863780 0.256725 0.253384 0.253384 4.7102135 0.636032 0.858228 0.228427 0.225312 0.225312 5.1597804 0.651926 0.848751 0.202511 0.199668 0.199668 5.6522562 0.660666 0.834544 0.178967 0.176423 0.176423 6.1917364 0.661851 0.815113 0.157749 0.155505 0.155505 6.7827074 0.655469 0.790318 0.138771 0.136810 0.136810 7.4300837 0.641880 0.760373 0.121913 0.120203 0.120203 8.1392489 0.621773 0.725801 0.107026 0.105527 0.105527 8.9161004 0.596084 0.687364 0.093942 0.092611 0.092611 9.7670987 0.565904 0.645979 0.082480 0.081277 0.081277 10.6993205 0.532385 0.602627 0.072458 0.071350 0.071350 11.7205184 0.496658 0.558279 0.063698 0.062659 0.062659 12.8391846 0.459769 0.513833 0.056037 0.055050 0.055050 14.0646221 0.422636 0.470075 0.049326 0.048382 0.048382 15.4070216 0.386032 0.427657 0.043435 0.042530 0.042530 16.8775465 0.350572 0.387094 0.038254 0.037388 0.037388 18.4884259 0.316723 0.348762 0.033688 0.032864 0.032864 20.2530558 0.284819 0.312918 0.029658 0.028879 0.028879 22.1861111 0.255073 0.279708 0.026098 0.025367 0.025367 ============================= LiHCN results Geometry: 1 0.000000 0.000000 0.000000 3 -4.178400 0.000000 0.000000 6 1.068600 0.000000 0.000000 7 2.240000 0.000000 0.000000 B3LYP results: # Total energies: # N electron -100.92190642 # (N-D) electron -100.70359853 # VDE (eV): 5.94 dmax (Bohr) 5.85 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.159587 4.964745 4.806548 4.805853 4.805853 1.0954451 0.176477 5.040555 4.865970 4.865024 4.865024 1.2000000 0.195052 5.089460 4.896851 4.895629 4.895629 1.3145341 0.215482 5.108118 4.895690 4.894163 4.894163 1.4400000 0.237937 5.093807 4.859606 4.857738 4.857738 1.5774410 0.262585 5.044775 4.786701 4.784446 4.784446 1.7280000 0.289561 4.960533 4.676371 4.673672 4.673672 1.8929292 0.318939 4.842046 4.529519 4.526313 4.526313 2.0736000 0.350691 4.691773 4.348629 4.344855 4.344855 2.2715150 0.384637 4.513547 4.137689 4.133299 4.133299 2.4883200 0.420402 4.312301 3.901952 3.896926 3.896926 2.7258180 0.457381 4.093673 3.647575 3.641933 3.641933 2.9859840 0.494732 3.863534 3.381173 3.374988 3.374988 3.2709816 0.531386 3.627534 3.109360 3.102754 3.102754 3.5831808 0.566099 3.390693 2.838313 2.831454 2.831454 3.9251779 0.597532 3.157135 2.573443 2.566523 2.566523 4.2998170 0.624349 2.929950 2.319171 2.312386 2.312386 4.7102135 0.645326 2.711218 2.078836 2.072364 2.072364 5.1597804 0.659460 2.502138 1.854714 1.848696 1.848696 5.6522562 0.666063 2.303240 1.648118 1.642648 1.642648 6.1917364 0.664823 2.114615 1.459548 1.454670 1.454670 6.7827074 0.655830 1.936121 1.288861 1.284576 1.284576 7.4300837 0.639563 1.767547 1.135437 1.131711 1.131711 8.1392489 0.616827 1.608703 0.998331 0.995104 0.995104 8.9161004 0.588668 1.459464 0.876392 0.873594 0.873594 9.7670987 0.556275 1.319761 0.768368 0.765927 0.765927 10.6993205 0.520875 1.189548 0.672976 0.670824 0.670824 11.7205184 0.483649 1.068768 0.588956 0.587037 0.587037 12.8391846 0.445666 0.957310 0.515105 0.513375 0.513375 14.0646221 0.407844 0.854992 0.450300 0.448724 0.448724 15.4070216 0.370930 0.761546 0.393507 0.392062 0.392062 16.8775465 0.335499 0.676623 0.343783 0.342454 0.342454 18.4884259 0.301968 0.599802 0.300282 0.299058 0.299058 20.2530558 0.270612 0.530607 0.262245 0.261120 0.261120 22.1861111 0.241588 0.468525 0.228997 0.227967 0.227967 ============================= acetylene results Geometry: 6 0.000000 0.000000 -0.604032 6 0.000000 0.000000 0.604032 1 0.000000 0.000000 -1.670514 1 0.000000 0.000000 1.670514 B3LYP results: # Total energies: # N electron -77.33716248 # (N-D) electron -76.92244703 # VDE (eV): 11.28 dmax (Bohr) 2.34 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.508359 3.991810 3.991810 4.101777 3.373485 1.0954451 0.559754 4.078836 4.078836 4.179753 3.418165 1.2000000 0.611735 4.147917 4.147917 4.236185 3.447914 1.3145341 0.662928 4.194839 4.194839 4.266832 3.459918 1.4400000 0.711682 4.215402 4.215402 4.267711 3.451410 1.5774410 0.756142 4.205844 4.205844 4.235544 3.420002 1.7280000 0.794359 4.163279 4.163279 4.168195 3.364004 1.8929292 0.824447 4.086077 4.086077 4.065016 3.282691 2.0736000 0.844758 3.974152 3.974152 3.927061 3.176484 2.2715150 0.854063 3.829086 3.829086 3.757105 3.047004 2.4883200 0.851692 3.654087 3.654087 3.559492 2.896990 2.7258180 0.837624 3.453772 3.453772 3.339807 2.730113 2.9859840 0.812488 3.233809 3.233809 3.104435 2.550695 3.2709816 0.777493 3.000463 3.000463 2.860059 2.363374 3.5831808 0.734293 2.760115 2.760115 2.613166 2.172772 3.9251779 0.684812 2.518809 2.518809 2.369622 1.983185 4.2998170 0.631078 2.281892 2.281892 2.134359 1.798346 4.7102135 0.575066 2.053771 2.053771 1.911200 1.621277 5.1597804 0.518582 1.837810 1.837810 1.702817 1.454220 5.6522562 0.463185 1.636330 1.636330 1.510810 1.298665 6.1917364 0.410142 1.450707 1.450707 1.335851 1.155422 6.7827074 0.360406 1.281514 1.281514 1.177879 1.024743 7.4300837 0.314627 1.128683 1.128683 1.036295 0.906445 8.1392489 0.273167 0.991673 0.991673 0.910143 0.800036 8.9161004 0.236145 0.869610 0.869610 0.798258 0.704816 9.7670987 0.203480 0.761416 0.761416 0.699380 0.619972 10.6993205 0.174944 0.665908 0.665908 0.612237 0.544635 11.7205184 0.150212 0.581870 0.581870 0.535599 0.477929 12.8391846 0.128907 0.508110 0.508110 0.468307 0.419006 14.0646221 0.110633 0.443494 0.443494 0.409297 0.367059 15.4070216 0.095003 0.386969 0.386969 0.357599 0.321337 16.8775465 0.081655 0.337574 0.337574 0.312343 0.281150 18.4884259 0.070261 0.294440 0.294440 0.272751 0.245869 20.2530558 0.060532 0.256795 0.256795 0.238131 0.214927 22.1861111 0.052217 0.223951 0.223951 0.207872 0.187813 ============================= decene results Geometry: 6 -3.227731 0.832085 0.000066 6 -1.884283 0.778097 0.000001 1 -3.761785 1.777168 0.000105 1 -3.833528 -0.071372 0.000084 1 -1.316134 1.709059 -0.000014 6 -1.112456 -0.445594 -0.000053 6 0.243918 -0.493123 -0.000075 1 -1.673320 -1.381229 -0.000078 1 0.799994 0.445709 -0.000050 6 1.016886 -1.705434 -0.000131 6 2.375812 -1.750312 -0.000123 1 0.462172 -2.644859 -0.000186 1 2.930526 -0.810887 -0.000069 6 3.148779 -2.962624 -0.000181 6 4.505154 -3.010152 -0.000148 1 2.592703 -3.901456 -0.000257 1 5.066017 -2.074517 -0.000073 6 5.276981 -4.233843 -0.000209 6 6.620429 -4.287830 -0.000152 1 4.708832 -5.164805 -0.000310 1 7.154484 -5.232913 -0.000203 1 7.226226 -3.384373 -0.000053 B3LYP results: # Total energies: # N electron -388.25026950 # (N-D) electron -387.99454347 # VDE (eV): 6.96 dmax (Bohr) 2.26 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.501191 21.157702 21.157702 21.281830 20.532383 1.0954451 0.551976 21.669401 21.669401 21.784860 21.001966 1.2000000 0.603546 22.074551 22.074551 22.177242 21.368314 1.3145341 0.654511 22.345304 22.345304 22.430973 21.605124 1.4400000 0.703129 22.454133 22.454133 22.518638 21.686499 1.5774410 0.747353 22.376853 22.376853 22.416495 21.589858 1.7280000 0.784935 22.095776 22.095776 22.107659 21.298958 1.8929292 0.813622 21.602532 21.602532 21.584902 20.806540 2.0736000 0.831393 20.900043 20.900043 20.852556 20.116137 2.2715150 0.836732 20.003223 20.003223 19.927081 19.242633 2.4883200 0.828889 18.938180 18.938180 18.836096 18.211375 2.7258180 0.808039 17.739950 17.739950 17.615937 17.055924 2.9859840 0.775323 16.449131 16.449131 16.308138 15.814801 3.2709816 0.732716 15.107995 15.107995 14.955452 14.527822 3.5831808 0.682768 13.756776 13.756776 13.598123 13.232661 3.9251779 0.628267 12.430705 12.430705 12.270972 11.962171 4.2998170 0.571885 11.158128 11.158128 11.001627 10.742744 4.7102135 0.515915 9.959780 9.959780 9.809919 9.593727 5.1597804 0.462098 8.849013 8.849013 8.708243 8.527685 5.6522562 0.411588 7.832693 7.832693 7.702559 7.551240 6.1917364 0.365014 6.912465 6.912465 6.793726 6.666189 6.7827074 0.322604 6.086103 6.086103 5.978899 5.870703 7.4300837 0.284319 5.348777 5.348777 5.252792 5.160442 8.1392489 0.249979 4.694111 4.694111 4.608731 4.529512 8.9161004 0.219336 4.114996 4.114996 4.039430 3.971227 9.7670987 0.192115 3.604153 3.604153 3.537529 3.478662 10.6993205 0.168039 3.154502 3.154502 3.095933 3.045034 11.7205184 0.146824 2.759372 2.759372 2.707994 2.663927 12.8391846 0.128190 2.412606 2.412606 2.367608 2.329412 14.0646221 0.111864 2.108598 2.108598 2.069236 2.036097 15.4070216 0.097585 1.842302 1.842302 1.807898 1.779122 16.8775465 0.085110 1.609199 1.609199 1.579147 1.554141 18.4884259 0.074221 1.405268 1.405268 1.379029 1.357286 20.2530558 0.064719 1.226942 1.226942 1.204039 1.185125 22.1861111 0.056431 1.071069 1.071069 1.051084 1.034623 ============================= decane results Geometry: 6 -5.131584 -0.372930 0.000140 6 -3.855893 0.475672 -0.000164 1 -6.030717 0.253943 -0.000079 1 -5.176772 -1.020544 -0.884236 1 -5.176767 -1.019917 0.884976 6 -2.570988 -0.362665 0.000106 1 -3.856062 1.137033 -0.878379 1 -3.856043 1.137632 0.877599 1 -2.571357 -1.025101 0.878748 1 -2.571372 -1.025685 -0.878095 6 -1.288121 0.478553 -0.000185 6 -0.003627 -0.360532 0.000066 1 -1.288728 1.141405 0.878006 1 -1.288754 1.140839 -0.878803 6 1.279367 0.480849 -0.000220 1 -0.003033 -1.022815 0.878642 1 -0.003057 -1.023374 -0.878088 1 1.278763 1.143144 -0.878786 1 1.278787 1.143702 0.877925 6 2.563870 -0.358207 0.000030 6 3.846727 0.483242 -0.000260 1 2.564454 -1.021082 -0.878141 1 2.564480 -1.020518 0.878627 6 5.131775 -0.354533 0.000009 1 3.846918 1.145754 -0.878870 1 3.846933 1.146335 0.877911 1 5.132292 -1.015884 0.878233 1 5.132274 -1.016480 -0.877765 6 6.407132 0.494448 -0.000294 1 6.452148 1.142240 0.884168 1 7.306670 -0.132113 -0.000075 1 6.452145 1.141615 -0.885214 B3LYP results: # Total energies: # N electron -394.38094856 # (N-D) electron -394.02505411 # VDE (eV): 9.68 dmax (Bohr) 1.90 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.595341 24.214171 24.214171 24.374044 23.458957 1.0954451 0.643420 24.973742 24.973742 25.120697 24.183367 1.2000000 0.688253 25.613081 25.613081 25.741444 24.796465 1.3145341 0.727880 26.094010 26.094010 26.197939 25.262201 1.4400000 0.760385 26.377833 26.377833 26.451721 25.543560 1.5774410 0.784182 26.429316 26.429316 26.468285 25.606165 1.7280000 0.798299 26.221079 26.221079 26.221513 25.422346 1.8929292 0.802619 25.737758 25.737758 25.697797 24.975100 2.0736000 0.797941 24.979193 24.979193 24.899088 24.261357 2.2715150 0.785776 23.961923 23.961923 23.844173 23.293897 2.4883200 0.767918 22.718523 22.718523 22.567730 22.101398 2.7258180 0.745877 21.294697 21.294697 21.117148 20.726369 2.9859840 0.720439 19.744544 19.744544 19.547584 19.221065 3.2709816 0.691566 18.124869 18.124869 17.916175 17.641997 3.5831808 0.658732 16.489638 16.489638 16.276519 16.044025 3.9251779 0.621505 14.885550 14.885550 14.674401 14.475194 4.2998170 0.580091 13.349371 13.349371 13.145318 12.973333 4.7102135 0.535498 11.907081 11.907081 11.713850 11.564814 5.1597804 0.489306 10.574527 10.574527 10.394496 10.265252 5.6522562 0.443231 9.359006 9.359006 9.193388 9.081393 6.1917364 0.398756 8.261253 8.261253 8.110346 8.013404 6.7827074 0.356929 7.277395 7.277395 7.140849 7.057012 7.4300837 0.318351 6.400650 6.400650 6.277706 6.205243 8.1392489 0.283254 5.622657 5.622657 5.512340 5.449721 8.9161004 0.251606 4.934436 4.934436 4.835691 4.781575 9.7670987 0.223217 4.327020 4.327020 4.238800 4.192022 10.6993205 0.197824 3.791842 3.791842 3.713153 3.672707 11.7205184 0.175137 3.320938 3.320938 3.250859 3.215880 12.8391846 0.154882 2.907034 2.907034 2.844721 2.814466 14.0646221 0.136813 2.543562 2.543562 2.488243 2.462067 15.4070216 0.120711 2.224628 2.224628 2.175600 2.152945 16.8775465 0.106381 1.944974 1.944974 1.901595 1.881973 18.4884259 0.093651 1.699920 1.699920 1.661600 1.644590 20.2530558 0.082361 1.485310 1.485310 1.451512 1.436748 22.1861111 0.072366 1.297463 1.297463 1.267695 1.254865 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 2 Input files and HF/6-31++G total energies, dmax, and for one and six formula units of Li-calixarene ============================= One formula unit # Total energies: # N electron -956.82628605 # (N-D) electron -956.76554067 # VDE (eV): 1.65 dmax (Bohr) 14.19 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.004026 12.329457 12.324351 12.324891 12.324891 0.1673320 0.005159 14.900244 14.893731 14.894408 14.894408 0.1979899 0.006608 17.767281 17.758989 17.759831 17.759831 0.2342648 0.008454 20.882874 20.872348 20.873384 20.873384 0.2771859 0.010804 24.181477 24.168153 24.169413 24.169413 0.3279707 0.013784 27.590307 27.573501 27.575012 27.575012 0.3880602 0.017553 31.044154 31.023041 31.024821 31.024821 0.4591590 0.022306 34.497994 34.471588 34.473638 34.473638 0.5432843 0.028275 37.926782 37.893917 37.896212 37.896212 0.6428226 0.035731 41.302962 41.262267 41.264749 41.264749 0.7605980 0.045002 44.552181 44.502053 44.504616 44.504616 0.8999517 0.056466 47.502307 47.440881 47.443361 47.443361 1.0648372 0.070558 49.852109 49.777199 49.779375 49.779375 1.2599324 0.087789 51.189580 51.098585 51.100188 51.100188 1.4907721 0.108733 51.082271 50.972042 50.972790 50.972790 1.7639053 0.133994 49.232681 49.099373 49.099030 49.099030 2.0870809 0.164080 45.639700 45.478724 45.477172 45.477172 2.4694674 0.199216 40.667017 40.473231 40.470516 40.470516 2.9219133 0.239177 34.947876 34.716023 34.712361 34.712361 3.4572544 0.283319 29.163123 28.888338 28.884071 28.884071 4.0906786 0.330792 23.829097 23.507279 23.502792 23.502792 4.8401561 0.380662 19.213413 18.841467 18.837109 18.837109 5.7269500 0.431817 15.378510 14.954653 14.950673 14.950673 6.7762186 0.482728 12.270746 11.794978 11.791498 11.791498 8.0177300 0.531154 9.789931 9.264700 9.261738 9.261738 9.4867060 0.573853 7.826311 7.257425 7.254942 7.254942 11.2248220 0.606361 6.276698 5.674466 5.672402 5.672402 13.2813885 0.623345 5.050788 4.430844 4.429144 4.429144 15.7147508 0.620095 4.073596 3.456271 3.454887 3.454887 18.5939439 0.594718 3.286378 2.693887 2.692773 2.692773 22.0006511 0.549466 2.645977 2.098280 2.097395 2.097395 26.0315214 0.490099 2.122168 1.633460 1.632765 1.632765 30.8009115 0.423824 1.693771 1.271034 1.270491 1.270491 36.4441299 0.357188 1.345004 0.988662 0.988239 0.988239 43.1212761 0.294900 1.063044 0.768801 0.768473 0.768473 %mem=20GB %nprocshared=6 %chk=LiC211.chk #P NoSymm HF gen SCF(Fermi,XQC,Tight) IOp(3/33=1,6/33=1) IOp(3/80=-1000000000,3/163=0140050035) ExtraLink=l608 Dye1997 0 2 O 5.26129 14.82274 8.16393 O 4.79911 14.82274 4.40667 O 6.32779 12.13029 6.36047 O 3.73261 12.13029 6.21013 N 7.06411 14.73432 6.01344 N 2.99629 14.73432 6.55716 C 2.97747 15.30089 7.93163 C 7.08292 15.30089 4.63897 C 4.30132 15.87695 8.2769 C 5.75908 15.87695 4.2937 C 6.62326 15.26619 8.35316 C 3.43713 15.26619 4.21744 C 7.18665 15.77516 7.04498 C 2.87375 15.77516 5.52562 C 8.07609 13.67683 6.18256 C 1.98431 13.67683 6.38804 C 7.55687 12.36046 5.6706 C 2.50353 12.36046 6.9 C 4.36179 10.91245 6.59077 C 5.69861 10.91245 5.97983 Li 5.0302 13.80153 6.2853 H 2.31993 15.98152 7.98233 H 7.74047 15.98152 4.58827 H 2.7324 14.47776 8.5354400 H 7.32799 14.47776 4.03516 H 4.32195 16.236 9.2561500 H 5.73845 16.236 3.31445 H 4.72436 16.67556 7.63873 H 5.33604 16.67556 4.93187 H 6.57648 16.0301 9.1044700 H 3.48392 16.0301 3.46613 H 7.18011 14.4338 8.6938300 H 2.88029 14.4338 3.87677 H 8.10566 16.00697 7.20379 H 1.95473 16.00697 5.36681 H 6.61572 16.62929 6.64147 H 3.44468 16.62929 5.92913 H 8.33605 13.52923 7.11915 H 1.72435 13.52923 5.45145 H 8.79882 13.92252 5.6861 H 1.26157 13.92252 6.8845 H 8.11572 11.56277 5.92075 H 1.94467 11.56277 6.64985 H 7.38031 12.37249 4.62179 H 2.68009 12.37249 7.94881 H 3.74951 10.15386 6.30709 H 6.31089 10.15386 6.26351 H 4.38332 10.89418 7.62365 H 5.67708 10.89418 4.94695 H 0 S 2 1.00 5.4471780 0.1562850 0.8245470 0.9046910 S 1 1.00 0.1831920 1.0000000 S 1 1.00 0.0360000 1.0000000 **** Li 0 S 3 1.00 36.8382000 0.0696686 5.4817200 0.3813460 1.1132700 0.6817020 SP 2 1.00 0.5402050 -0.2631270 0.1615460 0.1022550 1.1433900 0.9156630 SP 1 1.00 0.0285650 1.0000000 1.0000000 SP 1 1.00 0.0074000 1.0000000 1.0000000 **** C 0 S 3 1.00 172.2560000 0.0617669 25.9109000 0.3587940 5.5333500 0.7007130 SP 2 1.00 3.6649800 -0.3958970 0.2364600 0.7705450 1.2158400 0.8606190 SP 1 1.00 0.1958570 1.0000000 1.0000000 SP 1 1.00 0.0438000 1.0000000 1.0000000 **** N 0 S 3 1.00 242.7660000 0.0598657 36.4851000 0.3529550 7.8144900 0.7065130 SP 2 1.00 5.4252200 -0.4133010 0.2379720 1.1491500 1.2244200 0.8589530 SP 1 1.00 0.2832050 1.0000000 1.0000000 SP 1 1.00 0.0639000 1.0000000 1.0000000 **** O 0 S 3 1.00 322.0370000 0.0592394 48.4308000 0.3515000 10.4206000 0.7076580 SP 2 1.00 7.4029400 -0.4044530 0.2445860 1.5762000 1.2215600 0.8539550 SP 1 1.00 0.3736840 1.0000000 1.0000000 SP 1 1.00 0.0845000 1.0000000 1.0000000 **** 6400 ============================= Six formula units # Total energies: # N electron -5740.99004950 # (N-D) electron -5740.00057690 # VDE (eV): 26.92 dmax (Bohr) 16.43 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.028348 73.968781 73.968781 73.954607 73.954607 0.1673320 0.036360 89.390811 89.390811 89.372631 89.372631 0.1979899 0.046580 106.589660 106.589660 106.566370 106.566370 0.2342648 0.059580 125.279210 125.279210 125.249420 125.249420 0.2771859 0.076100 145.066320 145.066320 145.028270 145.028270 0.3279707 0.096940 165.514530 165.514530 165.466060 165.466060 0.3880602 0.123140 186.232750 186.232750 186.171180 186.171180 0.4591590 0.155860 206.950700 206.950700 206.872770 206.872770 0.5432843 0.196400 227.517320 227.517320 227.419120 227.419120 0.6428226 0.246260 247.765550 247.765550 247.642420 247.642420 0.7605980 0.306980 267.246520 267.246520 267.093030 267.093030 0.8999517 0.380260 284.924100 284.924100 284.733970 284.733970 1.0648372 0.467960 298.987690 298.987690 298.753710 298.753710 1.2599324 0.572220 306.962950 306.962950 306.676840 306.676840 1.4907721 0.695500 306.254200 306.254200 305.906450 305.906450 1.7639053 0.840620 295.076440 295.076440 294.656130 294.656130 2.0870809 1.009720 273.422720 273.422720 272.917860 272.917860 2.4694674 1.202620 243.472650 243.472650 242.871340 242.871340 2.9219133 1.415480 209.019880 209.019880 208.312140 208.312140 3.4572544 1.641500 174.143530 174.143530 173.322780 173.322780 4.0906786 1.874100 141.942550 141.942550 141.005500 141.005500 4.8401561 2.110060 114.034710 114.034710 112.979680 112.979680 5.7269500 2.350184 90.813326 90.813326 89.638234 89.638234 6.7762186 2.597172 71.972773 71.972773 70.674187 70.674187 8.0177300 2.851768 56.922935 56.922935 55.497051 55.497051 9.4867060 3.107698 45.015776 45.015776 43.461927 43.461927 11.2248220 3.345792 35.645477 35.645477 33.972581 33.972581 13.2813885 3.531520 28.283700 28.283700 26.517940 26.517940 15.7147508 3.621892 22.487512 22.487512 20.676566 20.676566 18.5939439 3.581624 17.898833 17.898833 16.108021 16.108021 22.0006511 3.399822 14.240290 14.240290 12.540379 12.540379 26.0315214 3.096361 11.305985 11.305985 9.757804 9.757804 30.8009115 2.714083 8.946718 8.946718 7.589677 7.589677 36.4441299 2.302578 7.052874 7.052874 5.901585 5.901585 43.1212761 1.903454 5.539707 5.539707 4.587980 4.587980 %mem=20GB %nprocshared=6 %chk=LiC211-x6.chk # NoSymm HF gen SCF(Fermi,Tight) IOp(6/33=1) IOp(3/80=-1000000000,3/163=0140050035) ExtraLink=l608 Dye1997 0 1 O 5.26128739 14.82274398 8.16393427 O 4.79911261 14.82274398 4.40666573 O 6.32779039 12.13029282 6.36047219 O 3.73260961 12.13029282 6.21012781 N 7.06411107 14.73432277 6.01343982 N 2.99628893 14.73432277 6.55716018 C 2.97747598 15.30089402 7.93162958 C 7.08292402 15.30089402 4.63897042 C 4.30132402 15.87695054 8.27690206 C 5.75907598 15.87695054 4.29369794 C 6.62326434 15.26619182 8.35316370 C 3.43713566 15.26619182 4.21743630 C 7.18664674 15.77515742 7.04498326 C 2.87375326 15.77515742 5.52561674 C 8.07608670 13.67683106 6.18255630 C 1.98431330 13.67683106 6.38804370 C 7.55686946 12.36046094 5.67059766 C 2.50353054 12.36046094 6.90000234 C 9.39198702 22.47985381 5.97983442 C 4.36178702 10.91245381 6.59076558 C 5.69861298 10.91245381 5.97983442 Li 5.03020000 13.80152764 6.28530000 H 2.31992824 15.98151984 7.98233100 H 7.74047176 15.98151984 4.58826900 H 7.76260464 20.22444216 8.22536260 H 7.32799536 14.47775784 4.03516260 H 9.35214784 18.46619736 7.50464820 H 5.73845216 16.23600264 3.31444820 H 4.72436384 16.67556384 7.63873460 H 5.33603616 16.67556384 4.93186540 H 3.48391652 16.03010292 3.46613344 H 2.88029252 14.43380172 3.87677304 H 8.10566428 16.00696812 7.20379184 H 1.95473572 16.00696812 5.36680816 H 6.61571904 16.62929424 6.64146700 H 3.44468096 16.62929424 5.92913300 H 8.33604744 13.52923104 7.11914980 H 1.72435256 13.52923104 5.45145020 H 8.79882584 13.92252264 5.68610140 H 1.26157416 13.92252264 6.88449860 H 6.97487532 23.13017304 5.92075260 H 8.11572468 11.56277304 5.92075260 H 1.94467532 11.56277304 6.64984740 H 7.38030944 12.37249104 4.62179060 H 2.68009056 12.37249104 7.94880940 H 8.77971108 21.72126372 6.26351096 H 3.74951108 10.15386372 6.30708904 H 6.31088892 10.15386372 6.26351096 H 9.41351628 22.46157732 4.94695012 H 4.38331628 10.89417732 7.62364988 H 5.67708372 10.89417732 4.94695012 O 15.32168739 14.82274398 8.16393427 O 14.85951261 14.82274398 4.40666573 O 16.38819039 12.13029282 6.36047219 O 13.79300961 12.13029282 6.21012781 N 17.12451107 14.73432277 6.01343982 N 13.05668893 14.73432277 6.55716018 C 13.03787598 15.30089402 7.93162958 C 17.14332402 15.30089402 4.63897042 C 14.36172402 15.87695054 8.27690206 C 15.81947598 15.87695054 4.29369794 C 16.68366434 15.26619182 8.35316370 C 13.49753566 15.26619182 4.21743630 C 17.24704674 15.77515742 7.04498326 C 12.93415326 15.77515742 5.52561674 C 18.13648670 13.67683106 6.18255630 C 12.04471330 13.67683106 6.38804370 C 17.61726946 12.36046094 5.67059766 C 12.56393054 12.36046094 6.90000234 C 10.72881298 22.47985381 6.59076558 C 14.42218702 10.91245381 6.59076558 C 15.75901298 10.91245381 5.97983442 Li 15.09060000 13.80152764 6.28530000 H 12.38032824 15.98151984 7.98233100 H 17.80087176 15.98151984 4.58826900 H 17.38839536 14.47775784 4.03516260 H 15.79885216 16.23600264 3.31444820 H 14.78476384 16.67556384 7.63873460 H 15.39643616 16.67556384 4.93186540 H 11.60668348 18.67209708 7.65633344 H 13.54431652 16.03010292 3.46613344 H 12.21030748 20.26839828 8.06697304 H 12.94069252 14.43380172 3.87677304 H 18.16606428 16.00696812 7.20379184 H 12.01513572 16.00696812 5.36680816 H 16.67611904 16.62929424 6.64146700 H 13.50508096 16.62929424 5.92913300 H 18.39644744 13.52923104 7.11914980 H 11.78475256 13.52923104 5.45145020 H 18.85922584 13.92252264 5.68610140 H 11.32197416 13.92252264 6.88449860 H 13.14592468 23.13017304 6.64984740 H 18.17612468 11.56277304 5.92075260 H 12.00507532 11.56277304 6.64984740 H 17.44070944 12.37249104 4.62179060 H 12.74049056 12.37249104 7.94880940 H 11.34108892 21.72126372 6.30708904 H 13.80991108 10.15386372 6.30708904 H 16.37128892 10.15386372 6.26351096 H 10.70728372 22.46157732 7.62364988 H 14.44371628 10.89417732 7.62364988 H 15.73748372 10.89417732 4.94695012 H 7.32799536 31.79184216 8.22536260 H 5.73845216 30.03359736 7.50464820 H 3.48391652 30.23949708 7.65633344 H 2.88029252 31.83579828 8.06697304 O 9.82931261 26.39014398 8.16393427 O 8.76280961 23.69769282 6.36047219 N 8.02648893 26.30172277 6.01343982 C 8.00767598 26.86829402 4.63897042 C 9.33152402 27.44435054 4.29369794 C 8.46733566 26.83359182 8.35316370 C 7.90395326 27.34255742 7.04498326 C 7.01451330 25.24423106 6.18255630 C 7.53373054 23.92786094 5.67059766 H 7.35012824 27.54891984 4.58826900 H 7.76260464 26.04515784 4.03516260 H 9.35214784 27.80340264 3.31444820 H 9.75456384 28.24296384 4.93186540 H 6.98493572 27.57436812 7.20379184 H 8.47488096 28.19669424 6.64146700 H 6.75455256 25.09663104 7.11914980 H 6.29177416 25.48992264 5.68610140 H 7.71029056 23.93989104 4.62179060 H 17.38839536 31.79184216 8.22536260 H 15.79885216 30.03359736 7.50464820 H 13.54431652 30.23949708 7.65633344 H 12.94069252 31.83579828 8.06697304 O 10.29148739 26.39014398 4.40666573 O 11.35799039 23.69769282 6.21012781 N 12.09431107 26.30172277 6.55716018 C 12.11312402 26.86829402 7.93162958 C 10.78927598 27.44435054 8.27690206 C 11.65346434 26.83359182 4.21743630 C 12.21684674 27.34255742 5.52561674 C 13.10628670 25.24423106 6.38804370 C 12.58706946 23.92786094 6.90000234 Li 10.06040000 25.36892764 6.28530000 H 12.77067176 27.54891984 7.98233100 H 10.36623616 28.24296384 7.63873460 H 11.60668348 27.59750292 3.46613344 H 12.21030748 26.00120172 3.87677304 H 13.13586428 27.57436812 5.36680816 H 11.64591904 28.19669424 5.92913300 H 13.36624744 25.09663104 5.45145020 H 13.82902584 25.48992264 6.88449860 H 12.41050944 23.93989104 7.94880940 O 9.82931261 19.87945602 12.35413427 O 8.76280961 22.57190718 10.55067219 N 8.02648893 19.96787723 10.20363982 C 8.00767598 19.40130598 8.82917042 C 9.33152402 18.82524946 8.48389794 C 8.46733566 19.43600818 12.54336370 C 7.90395326 18.92704258 11.23518326 C 7.01451330 21.02536894 10.37275630 C 7.53373054 22.34173906 9.86079766 H 7.35012824 18.72068016 8.77846900 H 2.73240464 14.47775784 8.53543740 H 4.32194784 16.23600264 9.25615180 H 9.75456384 18.02663616 9.12206540 H 6.57648348 16.03010292 9.10446656 H 8.51411652 18.67209708 13.29466656 H 7.18010748 14.43380172 8.69382696 H 7.91049252 20.26839828 12.88402696 H 6.98493572 18.69523188 11.39399184 H 8.47488096 18.07290576 10.83166700 H 6.75455256 21.17296896 11.30934980 H 6.29177416 20.77967736 9.87630140 H 7.71029056 22.32970896 8.81199060 O 10.29148739 19.87945602 8.59686573 O 11.35799039 22.57190718 10.40032781 N 12.09431107 19.96787723 10.74736018 C 12.11312402 19.40130598 12.12182958 C 10.78927598 18.82524946 12.46710206 C 11.65346434 19.43600818 8.40763630 C 12.21684674 18.92704258 9.71581674 C 13.10628670 21.02536894 10.57824370 C 12.58706946 22.34173906 11.09020234 Li 10.06040000 20.90067236 10.47550000 H 12.77067176 18.72068016 12.17253100 H 12.79280464 14.47775784 8.53543740 H 12.35819536 20.22444216 12.72563740 H 14.38234784 16.23600264 9.25615180 H 10.76865216 18.46619736 13.44635180 H 10.36623616 18.02663616 11.82893460 H 16.63688348 16.03010292 9.10446656 H 17.24050748 14.43380172 8.69382696 H 13.13586428 18.69523188 9.55700816 H 11.64591904 18.07290576 10.11933300 H 13.36624744 21.17296896 9.64165020 H 13.82902584 20.77967736 11.07469860 H 12.41050944 22.32970896 12.13900940 O 4.79911261 31.44685602 8.59686573 O 3.73260961 34.13930718 10.40032781 N 2.99628893 31.53527723 10.74736018 C 7.08292402 30.96870598 8.82917042 C 5.75907598 30.39264946 8.48389794 C 3.43713566 31.00340818 8.40763630 C 2.87375326 30.49444258 9.71581674 C 1.98431330 32.59276894 10.57824370 C 2.50353054 33.90913906 11.09020234 C 5.69861298 35.35714619 10.17003442 Li 5.03020000 32.46807236 10.47550000 H 7.74047176 30.28808016 8.77846900 H 5.33603616 29.59403616 9.12206540 H 1.95473572 30.26263188 9.55700816 H 3.44468096 29.64030576 10.11933300 H 1.72435256 32.74036896 9.64165020 H 1.26157416 32.34707736 11.07469860 H 1.94467532 34.70682696 10.84004740 H 2.68009056 33.89710896 12.13900940 H 6.31088892 36.11573628 10.45371096 H 5.67708372 35.37542268 9.13715012 O 5.26128739 31.44685602 12.35413427 O 6.32779039 34.13930718 10.55067219 N 7.06411107 31.53527723 10.20363982 C 2.97747598 30.96870598 12.12182958 C 4.30132402 30.39264946 12.46710206 C 6.62326434 31.00340818 12.54336370 C 7.18664674 30.49444258 11.23518326 C 8.07608670 32.59276894 10.37275630 C 7.55686946 33.90913906 9.86079766 C 4.36178702 35.35714619 10.78096558 C 9.39198702 23.78974619 10.17003442 H 2.31992824 30.28808016 12.17253100 H 2.73240464 31.79184216 12.72563740 H 4.32194784 30.03359736 13.44635180 H 4.72436384 29.59403616 11.82893460 H 8.51411652 27.59750292 9.10446656 H 6.57648348 30.23949708 13.29466656 H 7.91049252 26.00120172 8.69382696 H 7.18010748 31.83579828 12.88402696 H 8.10566428 30.26263188 11.39399184 H 6.61571904 29.64030576 10.83166700 H 8.33604744 32.74036896 11.30934980 H 8.79882584 32.34707736 9.87630140 H 8.11572468 34.70682696 10.11095260 H 6.97487532 23.13942696 10.11095260 H 7.38030944 33.89710896 8.81199060 H 3.74951108 36.11573628 10.49728904 H 8.77971108 24.54833628 10.45371096 H 4.38331628 35.37542268 11.81384988 H 9.41351628 23.80802268 9.13715012 O 14.85951261 31.44685602 8.59686573 O 13.79300961 34.13930718 10.40032781 N 13.05668893 31.53527723 10.74736018 C 17.14332402 30.96870598 8.82917042 C 15.81947598 30.39264946 8.48389794 C 13.49753566 31.00340818 8.40763630 C 12.93415326 30.49444258 9.71581674 C 12.04471330 32.59276894 10.57824370 C 12.56393054 33.90913906 11.09020234 C 15.75901298 35.35714619 10.17003442 Li 15.09060000 32.46807236 10.47550000 H 17.80087176 30.28808016 8.77846900 H 15.39643616 29.59403616 9.12206540 H 12.01513572 30.26263188 9.55700816 H 13.50508096 29.64030576 10.11933300 H 11.78475256 32.74036896 9.64165020 H 11.32197416 32.34707736 11.07469860 H 12.00507532 34.70682696 10.84004740 H 12.74049056 33.89710896 12.13900940 H 16.37128892 36.11573628 10.45371096 H 15.73748372 35.37542268 9.13715012 O 15.32168739 31.44685602 12.35413427 O 16.38819039 34.13930718 10.55067219 N 17.12451107 31.53527723 10.20363982 C 13.03787598 30.96870598 12.12182958 C 14.36172402 30.39264946 12.46710206 C 16.68366434 31.00340818 12.54336370 C 17.24704674 30.49444258 11.23518326 C 18.13648670 32.59276894 10.37275630 C 17.61726946 33.90913906 9.86079766 C 14.42218702 35.35714619 10.78096558 C 10.72881298 23.78974619 10.78096558 H 12.38032824 30.28808016 12.17253100 H 12.35819536 26.04515784 8.53543740 H 12.79280464 31.79184216 12.72563740 H 10.76865216 27.80340264 9.25615180 H 14.38234784 30.03359736 13.44635180 H 14.78476384 29.59403616 11.82893460 H 16.63688348 30.23949708 13.29466656 H 17.24050748 31.83579828 12.88402696 H 18.16606428 30.26263188 11.39399184 H 16.67611904 29.64030576 10.83166700 H 18.39644744 32.74036896 11.30934980 H 18.85922584 32.34707736 9.87630140 H 18.17612468 34.70682696 10.11095260 H 13.14592468 23.13942696 10.84004740 H 17.44070944 33.89710896 8.81199060 H 13.80991108 36.11573628 10.49728904 H 11.34108892 24.54833628 10.49728904 H 14.44371628 35.37542268 11.81384988 H 10.70728372 23.80802268 11.81384988 H 0 S 2 1.00 5.4471780 0.1562850 0.8245470 0.9046910 S 1 1.00 0.1831920 1.0000000 S 1 1.00 0.0360000 1.0000000 **** Li 0 S 3 1.00 36.8382000 0.0696686 5.4817200 0.3813460 1.1132700 0.6817020 SP 2 1.00 0.5402050 -0.2631270 0.1615460 0.1022550 1.1433900 0.9156630 SP 1 1.00 0.0285650 1.0000000 1.0000000 SP 1 1.00 0.0074000 1.0000000 1.0000000 **** C 0 S 3 1.00 172.2560000 0.0617669 25.9109000 0.3587940 5.5333500 0.7007130 SP 2 1.00 3.6649800 -0.3958970 0.2364600 0.7705450 1.2158400 0.8606190 SP 1 1.00 0.1958570 1.0000000 1.0000000 SP 1 1.00 0.0438000 1.0000000 1.0000000 **** N 0 S 3 1.00 242.7660000 0.0598657 36.4851000 0.3529550 7.8144900 0.7065130 SP 2 1.00 5.4252200 -0.4133010 0.2379720 1.1491500 1.2244200 0.8589530 SP 1 1.00 0.2832050 1.0000000 1.0000000 SP 1 1.00 0.0639000 1.0000000 1.0000000 **** O 0 S 3 1.00 322.0370000 0.0592394 48.4308000 0.3515000 10.4206000 0.7076580 SP 2 1.00 7.4029400 -0.4044530 0.2445860 1.5762000 1.2215600 0.8539550 SP 1 1.00 0.3736840 1.0000000 1.0000000 SP 1 1.00 0.0845000 1.0000000 1.0000000 **** 6400 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 3 CAS(2,2) input file and RHF, UHF, and CAS(2,2) 6-31+G(d,p) total energies, dmax, and of Li-C4H4N2***Na2 electride CAS(2,2) input file %chk=cas22.chk %mem=20GB %nprocshared=6 #P RHF 6-31+G(d,p) NoSymm SCF(Tight) Initial geometry optimization 0 1 7 0 -3.950800 -0.040483 0.000000 6 0 -2.603556 -0.013613 0.000001 6 0 -1.763373 1.126910 -0.000005 6 0 -2.527087 2.311760 -0.000014 6 0 -3.927024 2.264690 -0.000015 7 0 -4.624712 1.118246 -0.000008 1 0 -2.185518 -1.023244 0.000009 1 0 -2.057468 3.295777 -0.000019 1 0 -4.536814 3.167028 -0.000022 3 0 0.243941 0.923831 0.000002 11 0 -7.074058 0.489479 -0.000003 11 0 -5.353773 -2.213518 0.000012 --Link1-- %chk=cas22.chk %mem=20GB %nprocshared=6 #P CAS(2,2) ChkBasis Geom=AllCheck Guess=Read SCF(MaxCyc=400) Density=Current IOp(3/33=1,6/33=1) IOp(3/80=-1000000000,3/163=0120001035) ExtraLink=l608 6400 ============================= cas22 results # Total energies: # N electron -593.20901860 # (N-D) electron -592.88649651 # VDE (eV): 8.78 dmax (Bohr) 7.24 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.227064 19.387482 19.387482 19.273950 19.273950 1.0954451 0.270028 19.416883 19.416883 19.281869 19.281869 1.2000000 0.317054 19.326828 19.326828 19.168301 19.168301 1.3145341 0.367510 19.108245 19.108245 18.924490 18.924490 1.4400000 0.420612 18.754662 18.754662 18.544356 18.544356 1.5774410 0.475554 18.263598 18.263598 18.025821 18.025821 1.7280000 0.531612 17.637837 17.637837 17.372031 17.372031 1.8929292 0.588228 16.886307 16.886307 16.592193 16.592193 2.0736000 0.645030 16.024294 16.024294 15.701779 15.701779 2.2715150 0.701814 15.072837 15.072837 14.721930 14.721930 2.4883200 0.758492 14.057277 14.057277 13.678031 13.678031 2.7258180 0.815020 13.005166 13.005166 12.597656 12.597656 2.9859840 0.871300 11.943893 11.943893 11.508243 11.508243 3.2709816 0.927086 10.898461 10.898461 10.434918 10.434918 3.5831808 0.981889 9.889802 9.889802 9.398858 9.398858 3.9251779 1.034905 8.933837 8.933837 8.416384 8.416384 4.2998170 1.084998 8.041285 8.041285 7.498786 7.498786 4.7102135 1.130748 7.218094 7.218094 6.652720 6.652720 5.1597804 1.170565 6.466233 6.466233 5.880950 5.880950 5.6522562 1.202844 5.784637 5.784637 5.183216 5.183216 6.1917364 1.226119 5.170125 5.170125 4.557066 4.557066 6.7827074 1.239211 4.618185 4.618185 3.998580 3.998580 7.4300837 1.241324 4.123606 4.123606 3.502944 3.502944 8.1392489 1.232107 3.680938 3.680938 3.064884 3.064884 8.9161004 1.211667 3.284826 3.284826 2.678993 2.678993 9.7670987 1.180554 2.930227 2.930227 2.339951 2.339951 10.6993205 1.139712 2.612536 2.612536 2.042680 2.042680 11.7205184 1.090411 2.327650 2.327650 1.782445 1.782445 12.8391846 1.034154 2.071978 2.071978 1.554901 1.554901 14.0646221 0.972587 1.842411 1.842411 1.356117 1.356117 15.4070216 0.907396 1.636270 1.636270 1.182572 1.182572 16.8775465 0.840222 1.451245 1.451245 1.031134 1.031134 18.4884259 0.772577 1.285322 1.285322 0.899034 0.899034 20.2530558 0.705794 1.136728 1.136728 0.783832 0.783832 22.1861111 0.640982 1.003875 1.003875 0.683384 0.683384 ============================= rhf results # Total energies: # N electron -593.19102578 # (N-D) electron -592.88649651 # VDE (eV): 8.29 dmax (Bohr) 8.15 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.222506 19.385203 19.385203 19.273950 19.273950 1.0954451 0.265726 19.414732 19.414732 19.281869 19.281869 1.2000000 0.313216 19.324909 19.324909 19.168301 19.168301 1.3145341 0.364374 19.106677 19.106677 18.924490 18.924490 1.4400000 0.418444 18.753578 18.753578 18.544356 18.544356 1.5774410 0.474642 18.263142 18.263142 18.025821 18.025821 1.7280000 0.532254 17.638158 17.638158 17.372031 17.372031 1.8929292 0.590736 16.887561 16.887561 16.592193 16.592193 2.0736000 0.649740 16.026649 16.026649 15.701779 15.701779 2.2715150 0.709106 15.076483 15.076483 14.721930 14.721930 2.4883200 0.768826 14.062444 14.062444 13.678031 13.678031 2.7258180 0.828976 13.012144 13.012144 12.597656 12.597656 2.9859840 0.889618 11.953052 11.953052 11.508243 11.508243 3.2709816 0.950698 10.910267 10.910267 10.434918 10.434918 3.5831808 1.011924 9.904820 9.904820 9.398858 9.398858 3.9251779 1.072675 8.952722 8.952722 8.416384 8.416384 4.2998170 1.131944 8.064759 8.064759 7.498786 7.498786 4.7102135 1.188372 7.246906 7.246906 6.652720 6.652720 5.1597804 1.240326 6.501113 6.501113 5.880950 5.880950 5.6522562 1.286047 5.826239 5.826239 5.183216 5.183216 6.1917364 1.323798 5.218964 5.218964 4.557066 4.557066 6.7827074 1.352016 4.674588 4.674588 3.998580 3.998580 7.4300837 1.369432 4.187660 4.187660 3.502944 3.502944 8.1392489 1.375150 3.752459 3.752459 3.064884 3.064884 8.9161004 1.368700 3.363343 3.363343 2.678993 2.678993 9.7670987 1.350053 3.014977 3.014977 2.339951 2.339951 10.6993205 1.319627 2.702493 2.702493 2.042680 2.042680 11.7205184 1.278249 2.421569 2.421569 1.782445 1.782445 12.8391846 1.227117 2.168460 2.168460 1.554901 1.554901 14.0646221 1.167727 1.939981 1.939981 1.356117 1.356117 15.4070216 1.101786 1.733465 1.733465 1.182572 1.182572 16.8775465 1.031111 1.546689 1.546689 1.031134 1.031134 18.4884259 0.957523 1.377795 1.377795 0.899034 0.899034 20.2530558 0.882755 1.225209 1.225209 0.783832 0.783832 22.1861111 0.808370 1.087569 1.087569 0.683384 0.683384 ============================= uhf results # Total energies: # N electron -593.20892172 # (N-D) electron -592.88649651 # VDE (eV): 8.77 dmax (Bohr) 6.74 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 1.0000000 0.312639 19.438854 19.421685 19.273950 19.273950 1.0954451 0.354184 19.467070 19.450852 19.281869 19.281869 1.2000000 0.398861 19.375149 19.360314 19.168301 19.168301 1.3145341 0.446356 19.154178 19.141158 18.924490 18.924490 1.4400000 0.496344 18.797927 18.787129 18.544356 18.544356 1.5774410 0.548594 18.304236 18.296000 18.025821 18.025821 1.7280000 0.603022 17.676260 17.670824 17.372031 17.372031 1.8929292 0.659698 16.923309 16.920775 16.592193 16.592193 2.0736000 0.718798 16.061024 16.061332 15.701779 15.701779 2.2715150 0.780488 15.110711 15.113637 14.721930 14.721930 2.4883200 0.844801 14.097844 14.103019 13.678031 13.678031 2.7258180 0.911517 13.049937 13.056892 12.597656 12.597656 2.9859840 0.980054 11.994155 12.002385 11.508243 11.508243 3.2709816 1.049410 10.955103 10.964143 10.434918 10.434918 3.5831808 1.118133 9.953177 9.962673 9.398858 9.398858 3.9251779 1.184344 9.003674 9.013439 8.416384 8.416384 4.2998170 1.245826 8.116676 8.126723 7.498786 7.498786 4.7102135 1.300183 7.297544 7.308080 6.652720 6.652720 5.1597804 1.345043 6.547771 6.559172 5.880950 5.880950 5.6522562 1.378283 5.865982 5.878731 5.183216 5.183216 6.1917364 1.398240 5.248875 5.263495 4.557066 4.557066 6.7827074 1.403860 4.692023 4.708997 3.998580 3.998580 7.4300837 1.394782 4.190483 4.210186 3.502944 3.502944 8.1392489 1.371341 3.739233 3.761876 3.064884 3.064884 8.9161004 1.334508 3.333448 3.359046 2.678993 2.678993 9.7670987 1.285775 2.968654 2.997022 2.339951 2.339951 10.6993205 1.227014 2.640803 2.671572 2.042680 2.042680 11.7205184 1.160325 2.346280 2.378935 1.782445 1.782445 12.8391846 1.087884 2.081877 2.115809 1.554901 1.554901 14.0646221 1.011816 1.844746 1.879305 1.356117 1.356117 15.4070216 0.934093 1.632344 1.666894 1.182572 1.182572 16.8775465 0.856460 1.442386 1.476342 1.031134 1.031134 18.4884259 0.780390 1.272800 1.305658 0.899034 0.899034 20.2530558 0.707066 1.121686 1.153043 0.783832 0.783832 22.1861111 0.637383 0.987298 1.016854 0.683384 0.683384 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 4 UHF singlet-coupled ISQ pair input file, and dmax of all tested He-He lattice separations for the helium compression chamber UHF singlet input file, He-He separation 2.0 Angstrom: %mem=20GB %nprocshared=6 %chk=200-2dsUHF.chk #P NoSymm HF Gen SCF(Fermi,XQC,Tight) Geom=NoCrowd Stable=Opt Two defects, singlet, R=200 -2 1 He -6.0000 -4.0000 2.0000 He -6.0000 -2.0000 4.0000 He -4.0000 -6.0000 2.0000 He -4.0000 -4.0000 4.0000 He -4.0000 -2.0000 6.0000 He -2.0000 -6.0000 4.0000 He -2.0000 -4.0000 6.0000 He -6.0000 -4.0000 -2.0000 He -6.0000 -2.0000 0.0000 He -6.0000 0.0000 2.0000 He -6.0000 2.0000 4.0000 He -4.0000 -6.0000 -2.0000 He -4.0000 -4.0000 0.0000 He -4.0000 -2.0000 2.0000 He -4.0000 0.0000 4.0000 He -4.0000 2.0000 6.0000 He -2.0000 -6.0000 0.0000 He -2.0000 -4.0000 2.0000 He -2.0000 -2.0000 4.0000 He -2.0000 0.0000 6.0000 He 0.0000 -6.0000 2.0000 He 0.0000 -4.0000 4.0000 He 0.0000 -2.0000 6.0000 He 2.0000 -6.0000 4.0000 He 2.0000 -4.0000 6.0000 He -6.0000 -2.0000 -4.0000 He -6.0000 0.0000 -2.0000 He -6.0000 2.0000 0.0000 He -6.0000 4.0000 2.0000 He -4.0000 -4.0000 -4.0000 He -4.0000 -2.0000 -2.0000 He -4.0000 0.0000 0.0000 He -4.0000 2.0000 2.0000 He -4.0000 4.0000 4.0000 He -2.0000 -6.0000 -4.0000 He -2.0000 -4.0000 -2.0000 He -2.0000 -2.0000 0.0000 He -2.0000 0.0000 2.0000 He -2.0000 2.0000 4.0000 He -2.0000 4.0000 6.0000 He 0.0000 -6.0000 -2.0000 He 0.0000 -4.0000 0.0000 He 0.0000 -2.0000 2.0000 He 0.0000 0.0000 4.0000 He 0.0000 2.0000 6.0000 He 2.0000 -6.0000 0.0000 He 2.0000 -4.0000 2.0000 He 2.0000 -2.0000 4.0000 He 2.0000 0.0000 6.0000 He 4.0000 -6.0000 2.0000 He 4.0000 -4.0000 4.0000 He 4.0000 -2.0000 6.0000 He -6.0000 2.0000 -4.0000 He -6.0000 4.0000 -2.0000 He -4.0000 -2.0000 -6.0000 He -4.0000 0.0000 -4.0000 He -4.0000 2.0000 -2.0000 He -4.0000 4.0000 0.0000 He -4.0000 6.0000 2.0000 He -2.0000 -4.0000 -6.0000 He -2.0000 -2.0000 -4.0000 He -2.0000 0.0000 -2.0000 He -2.0000 2.0000 0.0000 He -2.0000 4.0000 2.0000 He -2.0000 6.0000 4.0000 He 0.0000 -4.0000 -4.0000 He 0.0000 -2.0000 -2.0000 Be-Bq 0.0000 0.0000 0.0000 He 0.0000 2.0000 2.0000 He 0.0000 4.0000 4.0000 He 2.0000 -6.0000 -4.0000 He 2.0000 -4.0000 -2.0000 He 2.0000 -2.0000 0.0000 He 2.0000 0.0000 2.0000 He 2.0000 2.0000 4.0000 He 2.0000 4.0000 6.0000 He 4.0000 -6.0000 -2.0000 He 4.0000 -4.0000 0.0000 He 4.0000 -2.0000 2.0000 He 4.0000 0.0000 4.0000 He 4.0000 2.0000 6.0000 He 6.0000 -4.0000 2.0000 He 6.0000 -2.0000 4.0000 He -4.0000 2.0000 -6.0000 He -4.0000 4.0000 -4.0000 He -4.0000 6.0000 -2.0000 He -2.0000 0.0000 -6.0000 He -2.0000 2.0000 -4.0000 He -2.0000 4.0000 -2.0000 He -2.0000 6.0000 0.0000 He 0.0000 -2.0000 -6.0000 He 0.0000 0.0000 -4.0000 He 0.0000 2.0000 -2.0000 He 0.0000 4.0000 0.0000 He 0.0000 6.0000 2.0000 He 2.0000 -4.0000 -6.0000 He 2.0000 -2.0000 -4.0000 He 2.0000 0.0000 -2.0000 Be-Bq 2.0000 2.0000 0.0000 He 2.0000 4.0000 2.0000 He 2.0000 6.0000 4.0000 He 4.0000 -4.0000 -4.0000 He 4.0000 -2.0000 -2.0000 He 4.0000 0.0000 0.0000 He 4.0000 2.0000 2.0000 He 4.0000 4.0000 4.0000 He 6.0000 -4.0000 -2.0000 He 6.0000 -2.0000 0.0000 He 6.0000 0.0000 2.0000 He 6.0000 2.0000 4.0000 He -2.0000 4.0000 -6.0000 He -2.0000 6.0000 -4.0000 He 0.0000 2.0000 -6.0000 He 0.0000 4.0000 -4.0000 He 0.0000 6.0000 -2.0000 He 2.0000 0.0000 -6.0000 He 2.0000 2.0000 -4.0000 He 2.0000 4.0000 -2.0000 He 2.0000 6.0000 0.0000 He 4.0000 -2.0000 -6.0000 He 4.0000 0.0000 -4.0000 He 4.0000 2.0000 -2.0000 He 4.0000 4.0000 0.0000 He 4.0000 6.0000 2.0000 He 6.0000 -2.0000 -4.0000 He 6.0000 0.0000 -2.0000 He 6.0000 2.0000 0.0000 He 6.0000 4.0000 2.0000 He 2.0000 4.0000 -6.0000 He 2.0000 6.0000 -4.0000 He 4.0000 2.0000 -6.0000 He 4.0000 4.0000 -4.0000 He 4.0000 6.0000 -2.0000 He 6.0000 2.0000 -4.0000 He 6.0000 4.0000 -2.0000 He 0 6-31G(d,p) **** Be 0 S 4 1.00 528.5000000 0.0009400 79.3100000 0.0072140 18.0500000 0.0359750 5.0850000 0.1277820 S 1 1.00 1.6090000 1.0000000 S 1 1.00 0.5363000 1.0000000 S 1 1.00 0.1833000 1.0000000 S 1 1.00 0.0481900 1.0000000 P 1 1.00 5.9940000 1.0000000 P 1 1.00 1.7450000 1.0000000 P 1 1.00 0.5600000 1.0000000 P 1 1.00 0.1626000 1.0000000 D 1 1.00 4.2990000 1.0000000 D 1 1.00 1.2230000 1.0000000 D 1 1.00 0.3510000 1.0000000 F 1 1.00 2.6800000 1.0000000 F 1 1.00 0.6906000 1.0000000 **** --Link1-- %mem=20GB %nprocshared=6 %chk=200-2dsUHF.chk #P NoSymm HF ChkBasis Geom=AllCheck Guess=Read IOp(3/33=1,6/33=1) IOp(3/80=-1000000000,3/163=0140050035) ExtraLink=l608 6400 ============================= No ISQ Plain lattice, R=1.2 pm # Total energies: # Neutral -381.65209587 # Cation -380.88953718 # VDE (eV): 20.75 dmax (Bohr) 1.27 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.100655 10.479163 10.479163 10.506952 10.350719 0.1673320 0.128399 13.339131 13.339131 13.373981 13.175882 0.1979899 0.163258 16.913661 16.913661 16.956966 16.707098 0.2342648 0.206689 21.336868 21.336868 21.390024 21.077023 0.2771859 0.260193 26.739716 26.739716 26.803925 26.415314 0.3279707 0.325134 33.230231 33.230231 33.306182 32.829146 0.3880602 0.402434 40.864165 40.864165 40.951592 40.374304 0.4591590 0.492105 49.606198 49.606198 49.703343 49.016948 0.5432843 0.592616 59.285114 59.285114 59.388181 58.589431 0.6428226 0.700095 69.551668 69.551668 69.654474 68.748767 0.7605980 0.807491 79.853390 79.853390 79.947493 78.951796 0.8999517 0.903900 89.441272 89.441272 89.516879 88.461765 1.0648372 0.974496 97.415623 97.415623 97.463396 96.393354 1.2599324 1.002000 102.811790 102.811790 102.825230 101.796350 1.4907721 0.971210 104.738820 104.738820 104.716490 103.789940 1.7639053 0.877390 102.598200 102.598200 102.544730 101.774280 2.0870809 0.734579 96.355055 96.355055 96.280219 95.695312 2.4694674 0.574672 86.709679 86.709679 86.625591 86.219095 2.9219133 0.432280 74.981393 74.981393 74.898919 74.631587 3.4572544 0.325614 62.693659 62.693659 62.619888 62.441816 4.0906786 0.251807 51.099190 51.099190 51.037058 50.909515 4.8401561 0.198918 40.926535 40.926535 40.876059 40.778093 5.7269500 0.157921 32.415528 32.415528 32.375335 32.297800 6.7762186 0.124883 25.498844 25.498844 25.467180 25.405625 8.0177300 0.098253 19.973347 19.973347 19.948547 19.899894 9.4867060 0.077009 15.603553 15.603553 15.584191 15.545906 11.2248220 0.060201 12.168748 12.168748 12.153660 12.123635 13.2813885 0.046979 9.479159 9.479159 9.467413 9.443925 15.7147508 0.036615 7.378292 7.378292 7.369155 7.350814 18.5939439 0.028512 5.739968 5.739968 5.732863 5.718562 22.0006511 0.022188 4.463768 4.463768 4.458244 4.447104 26.0315214 0.017259 3.470408 3.470408 3.466114 3.457443 30.8009115 0.013420 2.697614 2.697614 2.694277 2.687530 36.4441299 0.010433 2.096634 2.096634 2.094041 2.088794 43.1212761 0.008109 1.629392 1.629392 1.627377 1.623297 Plain lattice, R=1.3 pm # Total energies: # Neutral -383.34360112 # Cation -382.54679662 # VDE (eV): 21.68 dmax (Bohr) 1.41 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.083564 10.263604 10.263604 10.289120 10.154524 0.1673320 0.106730 13.064747 13.064747 13.096743 12.926021 0.1979899 0.135930 16.565788 16.565788 16.605543 16.390103 0.2342648 0.172468 20.898154 20.898154 20.946948 20.676892 0.2771859 0.217741 26.190281 26.190281 26.249213 25.913608 0.3279707 0.273108 32.548350 32.548350 32.618050 32.205542 0.3880602 0.339670 40.027773 40.027773 40.107997 39.607879 0.4591590 0.417911 48.595629 48.595629 48.684766 48.088581 0.5432843 0.507188 58.087567 58.087567 58.182143 57.485803 0.6428226 0.605082 68.168077 68.168077 68.262433 67.468639 0.7605980 0.706673 78.308664 78.308664 78.395064 77.515591 0.8999517 0.803900 87.799240 87.799240 87.868682 86.925898 1.0648372 0.885271 95.798953 95.798953 95.842795 94.869840 1.2599324 0.936420 101.420300 101.420300 101.432420 100.471760 1.4907721 0.942430 103.844470 103.844470 103.823310 102.923200 1.7639053 0.893270 102.487300 102.487300 102.436790 101.644540 2.0870809 0.791016 97.217650 97.217650 97.146521 96.497763 2.4694674 0.653983 88.533548 88.533548 88.452967 87.960146 2.9219133 0.511177 77.530539 77.530539 77.450877 77.099024 3.4572544 0.387897 65.598789 65.598789 65.527135 65.282546 4.0906786 0.294274 54.000558 54.000558 53.940062 53.766780 4.8401561 0.226602 43.575801 43.575801 43.526655 43.398345 5.7269500 0.176726 34.695508 34.695508 34.656415 34.557875 6.7762186 0.138496 27.388681 27.388681 27.357921 27.280945 8.0177300 0.108525 21.503840 21.503840 21.479771 21.419384 9.4867060 0.084900 16.825374 16.825374 16.806596 16.759252 11.2248220 0.066305 13.135396 13.135396 13.120770 13.083717 13.2813885 0.051710 10.239499 10.239499 10.228118 10.199170 15.7147508 0.040287 7.974071 7.974071 7.965220 7.942636 18.5939439 0.031362 6.205602 6.205602 6.198720 6.181121 22.0006511 0.024402 4.827046 4.827046 4.821697 4.807993 26.0315214 0.018978 3.753485 3.753485 3.749328 3.738664 30.8009115 0.014756 2.918008 2.918008 2.914778 2.906483 36.4441299 0.011471 2.268124 2.268124 2.265613 2.259163 43.1212761 0.008916 1.762772 1.762772 1.760821 1.755807 Plain lattice, R=1.4 pm # Total energies: # Neutral -384.30561771 # Cation -383.49693984 # VDE (eV): 22.01 dmax (Bohr) 1.50 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.073616 10.118522 10.118522 10.142616 10.020812 0.1673320 0.094109 12.879950 12.879950 12.910154 12.755637 0.1979899 0.120010 16.331285 16.331285 16.368792 16.173768 0.2342648 0.152520 20.602042 20.602042 20.648045 20.403519 0.2771859 0.192968 25.818789 25.818789 25.874298 25.570312 0.3279707 0.242701 32.086184 32.086184 32.151751 31.777916 0.3880602 0.302897 39.458946 39.458946 39.534281 39.080714 0.4591590 0.374269 47.905010 47.905010 47.988511 47.447240 0.5432843 0.456617 57.263438 57.263438 57.351726 56.718533 0.6428226 0.548238 67.206065 67.206065 67.293686 66.570206 0.7605980 0.645247 77.217643 77.217643 77.297187 76.492852 0.8999517 0.740944 86.610295 86.610295 86.673192 85.806454 1.0648372 0.825441 94.578908 94.578908 94.616994 93.715381 1.2599324 0.885896 100.288890 100.288890 100.296490 99.395394 1.4907721 0.907980 102.984240 102.984240 102.960120 102.100380 1.7639053 0.879760 102.121730 102.121730 102.070000 101.293700 2.0870809 0.797943 97.541009 97.541009 97.470487 96.813588 2.4694674 0.673930 89.618729 89.618729 89.540591 89.022937 2.9219133 0.532956 79.277352 79.277352 79.201888 78.819860 3.4572544 0.403217 67.766017 67.766017 67.699948 67.428869 4.0906786 0.301686 56.302158 56.302158 56.247902 56.054728 4.8401561 0.229215 45.776172 45.776172 45.733080 45.590049 5.7269500 0.177738 36.653557 36.653557 36.619744 36.509632 6.7762186 0.139343 29.050161 29.050161 29.023702 28.937277 8.0177300 0.109446 22.871066 22.871066 22.850379 22.782307 9.4867060 0.085789 17.928677 17.928677 17.912521 17.859044 11.2248220 0.067064 14.014653 14.014653 14.002054 13.960188 13.2813885 0.052316 10.934537 10.934537 10.924722 10.892036 15.7147508 0.040750 8.520541 8.520541 8.512903 8.487430 18.5939439 0.031713 6.633709 6.633709 6.627768 6.607938 22.0006511 0.024666 5.161599 5.161599 5.156979 5.141553 26.0315214 0.019179 4.014482 4.014482 4.010891 3.998895 30.8009115 0.014909 3.121379 3.121379 3.118588 3.109261 36.4441299 0.011588 2.426459 2.426459 2.424290 2.417040 43.1212761 0.009006 1.885972 1.885972 1.884286 1.878652 Plain lattice, R=1.5 pm # Total energies: # Neutral -384.84866292 # Cation -384.02381627 # VDE (eV): 22.45 dmax (Bohr) 1.58 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.067240 10.024303 10.024303 10.047936 9.933430 0.1673320 0.085994 12.759889 12.759889 12.789524 12.644260 0.1979899 0.109720 16.178837 16.178837 16.215656 16.032298 0.2342648 0.139541 20.409375 20.409375 20.454565 20.224644 0.2771859 0.176715 25.576777 25.576777 25.631356 25.345483 0.3279707 0.222525 31.784562 31.784562 31.849119 31.497480 0.3880602 0.278151 39.086753 39.086753 39.161068 38.734287 0.4591590 0.344377 47.451410 47.451410 47.534008 47.024435 0.5432843 0.421215 56.719081 56.719081 56.806771 56.210176 0.6428226 0.507378 66.565152 66.565152 66.652725 65.970201 0.7605980 0.599674 76.480995 76.480995 76.561313 75.801003 0.8999517 0.692471 85.790154 85.790154 85.854866 85.032971 1.0648372 0.777364 93.706950 93.706950 93.747949 92.888587 1.2599324 0.843351 99.428950 99.428950 99.440327 98.574222 1.4907721 0.877850 102.246390 102.246390 102.226290 101.388640 1.7639053 0.869180 101.662110 101.662110 101.613740 100.841300 2.0870809 0.811329 97.526259 97.526259 97.457406 96.783783 2.4694674 0.709194 90.157699 90.157699 90.078861 89.527343 2.9219133 0.580735 80.361436 80.361436 80.282948 79.859189 3.4572544 0.451003 69.263351 69.263351 69.192761 68.882938 4.0906786 0.340456 58.011008 58.011008 57.951902 57.729658 4.8401561 0.256733 47.499355 47.499355 47.451970 47.290007 5.7269500 0.196376 38.249428 38.249428 38.212218 38.090262 6.7762186 0.152305 30.444470 30.444470 30.415449 30.321186 8.0177300 0.118941 24.042574 24.042574 24.019969 23.946238 9.4867060 0.093021 18.887907 18.887907 18.870302 18.812491 11.2248220 0.072686 14.786858 14.786858 14.773150 14.727880 13.2813885 0.056716 11.549245 11.549245 11.538577 11.503197 15.7147508 0.044201 9.006218 9.006218 8.997919 8.970316 18.5939439 0.034415 7.015493 7.015493 7.009039 6.987531 22.0006511 0.026779 5.460669 5.460669 5.455651 5.438907 26.0315214 0.020828 4.248193 4.248193 4.244292 4.231265 30.8009115 0.016194 3.303707 3.303707 3.300675 3.290544 36.4441299 0.012589 2.568532 2.568532 2.566176 2.558299 43.1212761 0.009784 1.996585 1.996585 1.994755 1.988631 Plain lattice, R=1.6 pm # Total energies: # Neutral -385.14829180 # Cation -384.31180914 # VDE (eV): 22.76 dmax (Bohr) 1.67 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.061960 9.965967 9.965967 9.989280 9.880695 0.1673320 0.079273 12.685533 12.685533 12.714773 12.577020 0.1979899 0.101199 16.084385 16.084385 16.120726 15.946845 0.2342648 0.128797 20.289934 20.289934 20.334557 20.116514 0.2771859 0.163257 25.426609 25.426609 25.480539 25.209422 0.3279707 0.205822 31.597151 31.597151 31.660999 31.327481 0.3880602 0.257654 38.855009 38.855009 38.928606 38.523758 0.4591590 0.319587 47.168072 47.168072 47.250032 46.766525 0.5432843 0.391782 56.377367 56.377367 56.464633 55.898319 0.6428226 0.473237 66.159703 66.159703 66.247249 65.598920 0.7605980 0.561245 76.009242 76.009242 76.090141 75.367098 0.8999517 0.650900 85.254497 85.254497 85.320592 84.537502 1.0648372 0.734834 93.118848 93.118848 93.162123 92.340739 1.2599324 0.803402 98.816856 98.816856 98.831292 97.999018 1.4907721 0.845530 101.668110 101.668110 101.651460 100.839230 1.7639053 0.850600 101.214300 101.214300 101.169060 100.408940 2.0870809 0.811729 97.333213 97.333213 97.266311 96.588386 2.4694674 0.730017 90.329094 90.329094 90.250281 89.677890 2.9219133 0.617465 80.939248 80.939248 80.858587 80.402444 3.4572544 0.494345 70.196493 70.196493 70.121945 69.776696 4.0906786 0.380916 59.176118 59.176118 59.112178 58.859142 4.8401561 0.288974 48.750462 48.750462 48.698307 48.513643 5.7269500 0.219873 39.463553 39.463553 39.422221 39.285012 6.7762186 0.169003 31.542973 31.542973 31.510654 31.406289 8.0177300 0.130995 24.989593 24.989593 24.964442 24.883749 9.4867060 0.101962 19.677885 19.677885 19.658334 19.595474 11.2248220 0.079461 15.431312 15.431312 15.416118 15.367045 13.2813885 0.061921 12.067116 12.067116 12.055306 12.017005 15.7147508 0.048225 9.418121 9.418121 9.408943 9.379074 18.5939439 0.037538 7.340816 7.340816 7.333683 7.310411 22.0006511 0.029205 5.716364 5.716364 5.710821 5.692703 26.0315214 0.022713 4.448483 4.448483 4.444176 4.430078 30.8009115 0.017660 3.460226 3.460226 3.456878 3.445913 36.4441299 0.013728 2.690641 2.690641 2.688040 2.679514 43.1212761 0.010670 2.091737 2.091737 2.089716 2.083088 Plain lattice, R=1.7 pm # Total energies: # Neutral -385.30711491 # Cation -384.46255247 # VDE (eV): 22.98 dmax (Bohr) 1.74 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.057939 9.931819 9.931819 9.954911 9.850789 0.1673320 0.074156 12.642002 12.642002 12.670970 12.538878 0.1979899 0.094711 16.029076 16.029076 16.065086 15.898355 0.2342648 0.120617 20.219966 20.219966 20.264196 20.055119 0.2771859 0.153013 25.338585 25.338585 25.392063 25.132094 0.3279707 0.193107 31.487180 31.487180 31.550531 31.230722 0.3880602 0.242043 38.718783 38.718783 38.791873 38.403650 0.4591590 0.300692 47.001033 47.001033 47.082534 46.618840 0.5432843 0.369305 56.174956 56.174956 56.261906 55.718701 0.6428226 0.447071 65.917695 65.917695 66.005198 65.383121 0.7605980 0.531600 75.724185 75.724185 75.805471 75.111299 0.8999517 0.618462 84.924427 84.924427 84.991494 84.238898 1.0648372 0.700959 92.744963 92.744963 92.789898 91.999069 1.2599324 0.770355 98.407740 98.407740 98.424495 97.620630 1.4907721 0.816730 101.248390 101.248390 101.234480 100.445570 1.7639053 0.830580 100.835810 100.835810 100.793250 100.047790 2.0870809 0.805194 97.077353 97.077353 97.012421 96.337091 2.4694674 0.739948 90.286240 90.286240 90.207994 89.624538 2.9219133 0.642802 81.169494 81.169494 81.087581 80.608605 3.4572544 0.529521 70.698788 70.698788 70.621250 70.246805 4.0906786 0.418207 59.888377 59.888377 59.820281 59.538266 4.8401561 0.322149 49.577498 49.577498 49.520801 49.312046 5.7269500 0.246237 40.311552 40.311552 40.265941 40.110926 6.7762186 0.188778 32.341994 32.341994 32.306006 32.189204 8.0177300 0.145594 25.699506 25.699506 25.671377 25.582041 9.4867060 0.112808 20.283373 20.283373 20.261474 20.192464 11.2248220 0.087623 15.933322 15.933322 15.916298 15.862723 13.2813885 0.068129 12.475263 12.475263 12.462035 12.420362 15.7147508 0.052984 9.745489 9.745489 9.735213 9.702782 18.5939439 0.041205 7.600931 7.600931 7.592947 7.567710 22.0006511 0.032039 5.921688 5.921688 5.915485 5.895852 26.0315214 0.024908 4.609811 4.609811 4.604992 4.589723 30.8009115 0.019361 3.586573 3.586573 3.582829 3.570957 36.4441299 0.015048 2.789366 2.789366 2.786457 2.777227 43.1212761 0.011694 2.168753 2.168753 2.166492 2.159318 Plain lattice, R=1.8 pm # Total energies: # Neutral -385.38681989 # Cation -384.53683201 # VDE (eV): 23.13 dmax (Bohr) 1.80 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.055097 9.913034 9.913034 9.935976 9.834996 0.1673320 0.070540 12.618054 12.618054 12.646836 12.518732 0.1979899 0.090128 15.998645 15.998645 16.034429 15.872733 0.2342648 0.114839 20.181460 20.181460 20.225420 20.022661 0.2771859 0.145778 25.290118 25.290118 25.343284 25.091174 0.3279707 0.184125 31.426572 31.426572 31.489577 31.179442 0.3880602 0.231015 38.643581 38.643581 38.716312 38.339835 0.4591590 0.287335 46.908557 46.908557 46.989725 46.540054 0.5432843 0.353394 56.062355 56.062355 56.149061 55.622255 0.6428226 0.428504 65.781987 65.781987 65.869423 65.266047 0.7605980 0.510467 75.562247 75.562247 75.643755 74.970272 0.8999517 0.595147 84.732997 84.732997 84.800693 84.070154 1.0648372 0.676253 92.521033 92.521033 92.567095 91.798718 1.2599324 0.745617 98.150407 98.150407 98.168806 97.386391 1.4907721 0.794100 100.964010 100.964010 100.952140 100.181780 1.7639053 0.813073 100.547090 100.547090 100.506680 99.774427 2.0870809 0.796500 96.830893 96.830893 96.767736 96.097550 2.4694674 0.743198 90.146283 90.146283 90.068893 89.480475 2.9219133 0.658826 81.193478 81.193478 81.111069 80.617061 3.4572544 0.555721 70.909712 70.909712 70.830213 70.433490 4.0906786 0.449332 60.264644 60.264644 60.193404 59.886552 4.8401561 0.352697 50.065154 50.065154 50.004676 49.772935 5.7269500 0.272639 40.847086 40.847086 40.797619 40.623914 6.7762186 0.209888 32.871262 32.871262 32.831741 32.700895 8.0177300 0.161838 26.186312 26.186312 26.155159 26.055627 9.4867060 0.125151 20.709250 20.709250 20.684870 20.608479 11.2248220 0.097002 16.293044 16.293044 16.274033 16.215053 13.2813885 0.075288 12.771717 12.771717 12.756919 12.711227 15.7147508 0.058475 9.985615 9.985615 9.974107 9.938648 18.5939439 0.045431 7.793082 7.793082 7.784136 7.756597 22.0006511 0.035301 6.074137 6.074137 6.067184 6.045789 26.0315214 0.027431 4.730032 4.730032 4.724629 4.708005 30.8009115 0.021316 3.680974 3.680974 3.676775 3.663857 36.4441299 0.016563 2.863266 2.863266 2.860004 2.849966 43.1212761 0.012870 2.226480 2.226480 2.223945 2.216145 Plain lattice, R=1.9 pm # Total energies: # Neutral -385.42411033 # Cation -384.57057500 # VDE (eV): 23.23 dmax (Bohr) 1.83 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.053221 9.903378 9.903378 9.926219 9.827316 0.1673320 0.068153 12.605743 12.605743 12.634400 12.508933 0.1979899 0.087104 15.983000 15.983000 16.018631 15.860265 0.2342648 0.111026 20.161658 20.161658 20.205435 20.006855 0.2771859 0.141005 25.265181 25.265181 25.318133 25.071224 0.3279707 0.178200 31.395356 31.395356 31.458121 31.154391 0.3880602 0.223740 38.604774 38.604774 38.677252 38.308556 0.4591590 0.278520 46.860673 46.860673 46.941599 46.501227 0.5432843 0.342887 56.003708 56.003708 56.090221 55.574308 0.6428226 0.416219 65.710618 65.710618 65.797970 65.207047 0.7605980 0.496443 75.475762 75.475762 75.557366 74.897715 0.8999517 0.579579 84.628306 84.628306 84.696364 83.980669 1.0648372 0.659575 92.394180 92.394180 92.440946 91.687839 1.2599324 0.728589 97.997121 97.997121 98.016602 97.249051 1.4907721 0.777950 100.782340 100.782340 100.771890 100.014840 1.7639053 0.799698 100.343540 100.343540 100.304720 99.582662 2.0870809 0.788440 96.628150 96.628150 96.566451 95.901409 2.4694674 0.743105 89.984542 89.984542 89.908076 89.317903 2.9219133 0.668250 81.117856 81.117856 81.035461 80.532001 3.4572544 0.573948 70.949633 70.949633 70.869046 70.456272 4.0906786 0.473301 60.420749 60.420749 60.347410 60.020787 4.8401561 0.378317 50.311976 50.311976 50.248714 49.996921 5.7269500 0.296498 41.146331 41.146331 41.093812 40.902352 6.7762186 0.230184 33.185643 33.185643 33.143153 32.997949 8.0177300 0.178196 26.487729 26.487729 26.453911 26.343351 9.4867060 0.137980 20.980817 20.980817 20.954164 20.869490 11.2248220 0.106948 16.527342 16.527342 16.506457 16.441279 13.2813885 0.082970 12.967791 12.967791 12.951481 12.901131 15.7147508 0.064410 10.146206 10.146206 10.133492 10.094510 18.5939439 0.050020 7.922621 7.922621 7.912723 7.882500 22.0006511 0.038853 6.177505 6.177505 6.169804 6.146354 26.0315214 0.030183 4.811886 4.811886 4.805897 4.787693 30.8009115 0.023449 3.745439 3.745439 3.740782 3.726646 36.4441299 0.018218 2.913839 2.913839 2.910220 2.899241 43.1212761 0.014154 2.266045 2.266045 2.263232 2.254704 Plain lattice, R=2 pm # Total energies: # Neutral -385.43998199 # Cation -384.58416188 # VDE (eV): 23.29 dmax (Bohr) 1.86 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.052059 9.898751 9.898751 9.921525 9.823917 0.1673320 0.066674 12.599843 12.599843 12.628418 12.504594 0.1979899 0.085231 15.975501 15.975501 16.011031 15.854740 0.2342648 0.108665 20.152161 20.152161 20.195816 19.999841 0.2771859 0.138048 25.253209 25.253209 25.306018 25.062352 0.3279707 0.174531 31.380345 31.380345 31.442948 31.143211 0.3880602 0.219237 38.586062 38.586062 38.658365 38.294522 0.4591590 0.273065 46.837479 46.837479 46.918230 46.483663 0.5432843 0.336378 55.975089 55.975089 56.061454 55.552346 0.6428226 0.408602 65.675376 65.675376 65.762640 65.179510 0.7605980 0.487722 75.432258 75.432258 75.513883 74.862911 0.8999517 0.569852 84.574166 84.574166 84.642411 83.936069 1.0648372 0.649065 92.325952 92.325952 92.373125 91.629714 1.2599324 0.717690 97.910232 97.910232 97.930381 97.172393 1.4907721 0.767333 100.672220 100.672220 100.662690 99.914417 1.7639053 0.790437 100.209170 100.209170 100.171450 99.456453 2.0870809 0.782156 96.478079 96.478079 96.417485 95.756517 2.4694674 0.741764 89.840887 89.840887 89.765261 89.174749 2.9219133 0.673443 81.011519 81.011519 80.929411 80.420184 3.4572544 0.585934 70.907006 70.907006 70.825954 70.402124 4.0906786 0.490581 60.451835 60.451835 60.377264 60.035825 4.8401561 0.398197 50.408275 50.408275 50.343184 50.075169 5.7269500 0.316249 41.287508 41.287508 41.232835 41.025932 6.7762186 0.247939 33.348595 33.348595 33.303895 33.145356 8.0177300 0.193157 26.653067 26.653067 26.617176 26.495801 9.4867060 0.150107 21.135451 21.135451 21.106970 21.013825 11.2248220 0.116573 16.664238 16.664238 16.641805 16.570098 13.2813885 0.090525 13.084453 13.084453 13.066868 13.011513 15.7147508 0.070308 10.242999 10.242999 10.229255 10.186435 18.5939439 0.054613 8.001423 8.001423 7.990701 7.957531 22.0006511 0.042425 6.240804 6.240804 6.232451 6.206731 26.0315214 0.032959 4.862248 4.862248 4.855746 4.835790 30.8009115 0.025607 3.785236 3.785236 3.780177 3.764688 36.4441299 0.019895 2.945136 2.945136 2.941203 2.929175 43.1212761 0.015457 2.290572 2.290572 2.287514 2.278174 Plain lattice, R=2.1 pm # Total energies: # Neutral -385.44582778 # Cation -384.58853486 # VDE (eV): 23.33 dmax (Bohr) 1.87 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.051380 9.896674 9.896674 9.919407 9.822561 0.1673320 0.065810 12.597193 12.597193 12.625716 12.502860 0.1979899 0.084135 15.972129 15.972129 16.007595 15.852528 0.2342648 0.107287 20.147887 20.147887 20.191464 19.997023 0.2771859 0.136322 25.247811 25.247811 25.300528 25.058772 0.3279707 0.172390 31.373556 31.373556 31.436053 31.138669 0.3880602 0.216610 38.577559 38.577559 38.649745 38.288763 0.4591590 0.269879 46.826858 46.826858 46.907491 46.476346 0.5432843 0.332580 55.961831 55.961831 56.048088 55.542994 0.6428226 0.404152 65.658766 65.658766 65.745954 65.167426 0.7605980 0.482615 75.411245 75.411245 75.492857 74.847018 0.8999517 0.564135 84.547131 84.547131 84.615459 83.914668 1.0648372 0.642841 92.290383 92.290383 92.337775 91.600150 1.2599324 0.711153 97.862479 97.862479 97.883014 97.130791 1.4907721 0.760804 100.607810 100.607810 100.598850 99.855966 1.7639053 0.784507 100.124640 100.124640 100.087640 99.377133 2.0870809 0.777775 96.374866 96.374866 96.315051 95.656906 2.4694674 0.740252 89.729443 89.729443 89.654496 89.064138 2.9219133 0.676130 80.910719 80.910719 80.828985 80.316323 3.4572544 0.593451 70.836707 70.836707 70.755559 70.324404 4.0906786 0.502379 60.423879 60.423879 60.348680 59.996699 4.8401561 0.412672 50.422722 50.422722 50.356547 50.076225 5.7269500 0.331452 41.335259 41.335259 41.279207 41.059859 6.7762186 0.262282 33.416784 33.416784 33.370592 33.200694 8.0177300 0.205732 26.729609 26.729609 26.692266 26.561220 9.4867060 0.160626 21.211349 21.211349 21.181547 21.080525 11.2248220 0.125114 16.733975 16.733975 16.710399 16.632437 13.2813885 0.097345 13.145382 13.145382 13.126838 13.066581 15.7147508 0.075695 10.294424 10.294424 10.279895 10.233258 18.5939439 0.058843 8.043793 8.043793 8.032439 7.996305 22.0006511 0.045734 6.275127 6.275127 6.266269 6.238250 26.0315214 0.035542 4.889720 4.889720 4.882818 4.861079 30.8009115 0.027620 3.807037 3.807037 3.801664 3.784791 36.4441299 0.021462 2.962333 2.962333 2.958153 2.945051 43.1212761 0.016677 2.304078 2.304078 2.300827 2.290653 Plain lattice, R=2.2 pm # Total energies: # Neutral -385.44744598 # Cation -384.58805260 # VDE (eV): 23.39 dmax (Bohr) 1.87 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.050883 9.895825 9.895825 9.918529 9.822238 0.1673320 0.065180 12.596110 12.596110 12.624596 12.502444 0.1979899 0.083338 15.970749 15.970749 16.006169 15.851991 0.2342648 0.106281 20.146132 20.146132 20.189654 19.996329 0.2771859 0.135067 25.245587 25.245587 25.298237 25.057870 0.3279707 0.170834 31.370745 31.370745 31.433164 31.137492 0.3880602 0.214703 38.574011 38.574011 38.646110 38.287209 0.4591590 0.267572 46.822378 46.822378 46.902920 46.474264 0.5432843 0.329832 55.956148 55.956148 56.042318 55.540146 0.6428226 0.400930 65.651478 65.651478 65.738601 65.163425 0.7605980 0.478911 75.401723 75.401723 75.483314 74.841221 0.8999517 0.559962 84.534352 84.534352 84.602735 83.906007 1.0648372 0.638253 92.272697 92.272697 92.320253 91.586888 1.2599324 0.706249 97.837348 97.837348 97.858189 97.110258 1.4907721 0.755755 100.571790 100.571790 100.563310 99.824515 1.7639053 0.779686 100.074180 100.074180 100.037820 99.330854 2.0870809 0.773834 96.308522 96.308522 96.249470 95.593740 2.4694674 0.738351 89.651090 89.651090 89.576908 88.986921 2.9219133 0.677752 80.830650 80.830650 80.749498 80.234050 3.4572544 0.599836 70.768146 70.768146 70.687199 70.249257 4.0906786 0.513786 60.376987 60.376987 60.301484 59.938704 4.8401561 0.428104 50.400904 50.400904 50.333920 50.039784 5.7269500 0.349057 41.335629 41.335629 41.278380 41.043821 6.7762186 0.280111 33.433052 33.433052 33.385450 33.200543 8.0177300 0.222327 26.754978 26.754978 26.716175 26.571454 9.4867060 0.175184 21.240240 21.240240 21.209053 21.096243 11.2248220 0.137386 16.762591 16.762591 16.737775 16.650021 13.2813885 0.107413 13.171549 13.171549 13.151942 13.083743 15.7147508 0.083812 10.317171 10.317171 10.301755 10.248775 18.5939439 0.065311 8.062910 8.062910 8.050830 8.009678 22.0006511 0.050848 6.290824 6.290824 6.281382 6.249417 26.0315214 0.039564 4.902402 4.902402 4.895035 4.870205 30.8009115 0.030771 3.817169 3.817169 3.811427 3.792139 36.4441299 0.023925 2.970362 2.970362 2.965892 2.950907 43.1212761 0.018598 2.310405 2.310405 2.306926 2.295285 Plain lattice, R=2.3 pm # Total energies: # Neutral -385.44755196 # Cation -384.58772260 # VDE (eV): 23.40 dmax (Bohr) 1.88 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.050744 9.895481 9.895481 9.918175 9.822044 0.1673320 0.065003 12.595670 12.595670 12.624143 12.502194 0.1979899 0.083113 15.970187 15.970187 16.005592 15.851669 0.2342648 0.105998 20.145415 20.145415 20.188918 19.995914 0.2771859 0.134713 25.244673 25.244673 25.297300 25.057333 0.3279707 0.170399 31.369581 31.369581 31.431972 31.136791 0.3880602 0.214166 38.572523 38.572523 38.644592 38.286288 0.4591590 0.266924 46.820468 46.820468 46.900976 46.473036 0.5432843 0.329057 55.953670 55.953670 56.039807 55.538476 0.6428226 0.400023 65.648212 65.648212 65.735306 65.161095 0.7605980 0.477866 75.397314 75.397314 75.478888 74.837874 0.8999517 0.558788 84.528212 84.528212 84.596596 83.901040 1.0648372 0.636957 92.263838 92.263838 92.311426 91.579293 1.2599324 0.704854 97.824184 97.824184 97.845099 97.098415 1.4907721 0.754314 100.552010 100.552010 100.543650 99.806056 1.7639053 0.778268 100.045000 100.045000 100.008820 99.302912 2.0870809 0.772637 96.267861 96.267861 96.209033 95.554052 2.4694674 0.737701 89.599620 89.599620 89.525678 88.935861 2.9219133 0.678101 80.773297 80.773297 80.692351 80.176142 3.4572544 0.601586 70.712852 70.712852 70.632019 70.192099 4.0906786 0.517057 60.331163 60.331163 60.255644 59.889625 4.8401561 0.432638 50.368514 50.368514 50.301378 50.003012 5.7269500 0.354331 41.316731 41.316731 41.259221 41.019910 6.7762186 0.285551 33.425142 33.425142 33.377213 33.187520 8.0177300 0.227477 26.754667 26.754667 26.715516 26.566341 9.4867060 0.179774 21.244410 21.244410 21.212887 21.096159 11.2248220 0.141310 16.768889 16.768889 16.743768 16.652700 13.2813885 0.110671 13.178436 13.178436 13.158564 13.087637 15.7147508 0.086464 10.323766 10.323766 10.308127 10.252941 18.5939439 0.067438 8.068784 8.068784 8.056522 8.013608 22.0006511 0.052539 6.295831 6.295831 6.286242 6.252881 26.0315214 0.040898 4.906549 4.906549 4.899064 4.873135 30.8009115 0.031819 3.820538 3.820538 3.814703 3.794553 36.4441299 0.024746 2.973063 2.973063 2.968519 2.952860 43.1212761 0.019240 2.312551 2.312551 2.309014 2.296847 Plain lattice, R=2.4 pm # Total energies: # Neutral -385.44727624 # Cation -384.58770484 # VDE (eV): 23.39 dmax (Bohr) 1.88 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.050704 9.895356 9.895356 9.918045 9.821963 0.1673320 0.064952 12.595509 12.595509 12.623977 12.502089 0.1979899 0.083049 15.969980 15.969980 16.005378 15.851533 0.2342648 0.105918 20.145149 20.145149 20.188643 19.995737 0.2771859 0.134613 25.244330 25.244330 25.296946 25.057101 0.3279707 0.170271 31.369135 31.369135 31.431515 31.136484 0.3880602 0.214009 38.571942 38.571942 38.643998 38.285877 0.4591590 0.266734 46.819701 46.819701 46.900195 46.472473 0.5432843 0.328827 55.952639 55.952639 56.038763 55.537688 0.6428226 0.399753 65.646794 65.646794 65.733876 65.159959 0.7605980 0.477556 75.395306 75.395306 75.476870 74.836186 0.8999517 0.558438 84.525278 84.525278 84.593658 83.898460 1.0648372 0.636574 92.259418 92.259418 92.307009 91.575253 1.2599324 0.704445 97.817353 97.817353 97.838282 97.091979 1.4907721 0.753894 100.541350 100.541350 100.533020 99.795786 1.7639053 0.777858 100.028620 100.028620 99.992485 99.286897 2.0870809 0.772307 96.243948 96.243948 96.185173 95.530416 2.4694674 0.737539 89.567609 89.567609 89.493723 88.903956 2.9219133 0.678223 80.735143 80.735143 80.654240 80.137823 3.4572544 0.602047 70.672879 70.672879 70.592064 70.151647 4.0906786 0.517801 60.294203 60.294203 60.218671 59.851934 4.8401561 0.433515 50.337903 50.337903 50.270730 49.971561 5.7269500 0.355175 41.293602 41.293602 41.236043 40.995986 6.7762186 0.286258 33.408926 33.408926 33.360945 33.170649 8.0177300 0.228012 26.743968 26.743968 26.704768 26.555156 9.4867060 0.180151 21.237694 21.237694 21.206129 21.089108 11.2248220 0.141564 16.764847 16.764847 16.739691 16.648439 13.2813885 0.110839 13.176093 13.176093 13.156192 13.085155 15.7147508 0.086574 10.322455 10.322455 10.306793 10.251543 18.5939439 0.067510 8.068079 8.068079 8.055799 8.012849 22.0006511 0.052586 6.295470 6.295470 6.285867 6.252487 26.0315214 0.040931 4.906379 4.906379 4.898883 4.872943 30.8009115 0.031842 3.820468 3.820468 3.814625 3.794470 36.4441299 0.024762 2.973045 2.973045 2.968495 2.952834 43.1212761 0.019251 2.312557 2.312557 2.309016 2.296847 Plain lattice, R=2.6 pm # Total energies: # Neutral -385.44683205 # Cation -384.58668652 # VDE (eV): 23.41 dmax (Bohr) 1.88 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.050634 9.895301 9.895301 9.917986 9.821981 0.1673320 0.064862 12.595437 12.595437 12.623900 12.502112 0.1979899 0.082937 15.969887 15.969887 16.005278 15.851559 0.2342648 0.105777 20.145027 20.145027 20.188513 19.995764 0.2771859 0.134438 25.244170 25.244170 25.296776 25.057126 0.3279707 0.170054 31.368923 31.368923 31.431291 31.136501 0.3880602 0.213746 38.571655 38.571655 38.643696 38.285868 0.4591590 0.266413 46.819305 46.819305 46.899784 46.472413 0.5432843 0.328446 55.952081 55.952081 56.038190 55.537526 0.6428226 0.399306 65.645985 65.645985 65.733054 65.159610 0.7605980 0.477040 75.394098 75.394098 75.475655 74.835501 0.8999517 0.557851 84.523410 84.523410 84.591794 83.897175 1.0648372 0.635916 92.256432 92.256432 92.304046 91.572902 1.2599324 0.703721 97.812464 97.812464 97.833441 97.087766 1.4907721 0.753107 100.533270 100.533270 100.525020 99.788413 1.7639053 0.777033 100.015490 100.015490 99.979481 99.274466 2.0870809 0.771512 96.223568 96.223568 96.164969 95.510655 2.4694674 0.736986 89.538396 89.538396 89.464720 88.875086 2.9219133 0.678289 80.697500 80.697500 80.616812 80.099899 3.4572544 0.603219 70.629791 70.629791 70.549145 70.107218 4.0906786 0.520441 60.250081 60.250081 60.174623 59.805098 4.8401561 0.437636 50.296672 50.296672 50.229451 49.926257 5.7269500 0.360410 41.257599 41.257599 41.199879 40.954909 6.7762186 0.292042 33.378927 33.378927 33.330703 33.135109 8.0177300 0.233791 26.719729 26.719729 26.680244 26.525423 9.4867060 0.185517 21.218483 21.218483 21.186627 21.064822 11.2248220 0.146295 16.749796 16.749796 16.724367 16.628930 13.2813885 0.114858 13.164375 13.164375 13.144232 13.069660 15.7147508 0.089900 10.313361 10.313361 10.297492 10.239330 18.5939439 0.070213 8.061030 8.061030 8.048578 8.003269 22.0006511 0.054754 6.290007 6.290007 6.280264 6.244997 26.0315214 0.042653 4.902144 4.902144 4.894536 4.867099 30.8009115 0.033202 3.817185 3.817185 3.811252 3.789916 36.4441299 0.025831 2.970498 2.970498 2.965877 2.949289 43.1212761 0.020089 2.310580 2.310580 2.306983 2.294089 Plain lattice, R=2.7 pm # Total energies: # Neutral -385.44673651 # Cation -384.58584681 # VDE (eV): 23.43 dmax (Bohr) 1.88 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.050617 9.895291 9.895291 9.917978 9.821987 0.1673320 0.064841 12.595424 12.595424 12.623889 12.502118 0.1979899 0.082910 15.969869 15.969869 16.005263 15.851565 0.2342648 0.105745 20.145004 20.145004 20.188492 19.995771 0.2771859 0.134397 25.244138 25.244138 25.296747 25.057132 0.3279707 0.170005 31.368879 31.368879 31.431250 31.136503 0.3880602 0.213688 38.571595 38.571595 38.643639 38.285863 0.4591590 0.266347 46.819221 46.819221 46.899702 46.472393 0.5432843 0.328370 55.951962 55.951962 56.038072 55.537482 0.6428226 0.399218 65.645812 65.645812 65.732883 65.159523 0.7605980 0.476938 75.393841 75.393841 75.475402 74.835342 0.8999517 0.557734 84.523027 84.523027 84.591418 83.896902 1.0648372 0.635783 92.255851 92.255851 92.303476 91.572443 1.2599324 0.703567 97.811553 97.811553 97.832549 97.086990 1.4907721 0.752931 100.531800 100.531800 100.523580 99.787089 1.7639053 0.776845 100.013090 100.013090 99.977117 99.272218 2.0870809 0.771307 96.219721 96.219721 96.161175 95.506960 2.4694674 0.736807 89.532581 89.532581 89.458974 88.869381 2.9219133 0.678244 80.689468 80.689468 80.608858 80.091834 3.4572544 0.603490 70.619824 70.619824 70.539250 70.096908 4.0906786 0.521224 60.238937 60.238937 60.163528 59.793122 4.8401561 0.439040 50.285247 50.285247 50.218036 49.913418 5.7269500 0.362381 41.246632 41.246632 41.188881 40.942002 6.7762186 0.294391 33.368903 33.368903 33.320614 33.122801 8.0177300 0.236282 26.710905 26.710905 26.671332 26.514196 9.4867060 0.187939 21.210941 21.210941 21.178989 21.054954 11.2248220 0.148505 16.743499 16.743499 16.717976 16.620517 13.2813885 0.116787 13.159214 13.159214 13.138984 13.062657 15.7147508 0.091527 10.309189 10.309189 10.293245 10.233606 18.5939439 0.071555 8.057694 8.057694 8.045179 7.998655 22.0006511 0.055842 6.287361 6.287361 6.277565 6.241315 26.0315214 0.043524 4.900057 4.900057 4.892406 4.864183 30.8009115 0.033893 3.815545 3.815545 3.809579 3.787619 36.4441299 0.026376 2.969214 2.969214 2.964566 2.947486 43.1212761 0.020517 2.309577 2.309577 2.305959 2.292679 Plain lattice, R=2.8 pm # Total energies: # Neutral -385.44669049 # Cation -384.58571154 # VDE (eV): 23.43 dmax (Bohr) 1.88 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.050615 9.895293 9.895293 9.917980 9.821992 0.1673320 0.064838 12.595427 12.595427 12.623892 12.502124 0.1979899 0.082906 15.969873 15.969873 16.005267 15.851573 0.2342648 0.105739 20.145008 20.145008 20.188497 19.995780 0.2771859 0.134390 25.244143 25.244143 25.296753 25.057143 0.3279707 0.169999 31.368885 31.368885 31.431256 31.136515 0.3880602 0.213680 38.571600 38.571600 38.643644 38.285876 0.4591590 0.266338 46.819224 46.819224 46.899705 46.472405 0.5432843 0.328361 55.951959 55.951959 56.038068 55.537489 0.6428226 0.399205 65.645796 65.645796 65.732867 65.159520 0.7605980 0.476925 75.393801 75.393801 75.475361 74.835316 0.8999517 0.557716 84.522938 84.522938 84.591330 83.896830 1.0648372 0.635763 92.255676 92.255676 92.303303 91.572286 1.2599324 0.703544 97.811226 97.811226 97.832225 97.086683 1.4907721 0.752897 100.531200 100.531200 100.522990 99.786513 1.7639053 0.776812 100.012020 100.012020 99.976055 99.271173 2.0870809 0.771273 96.217889 96.217889 96.159352 95.505153 2.4694674 0.736777 89.529648 89.529648 89.456053 88.866466 2.9219133 0.678233 80.685191 80.685191 80.604596 80.087553 3.4572544 0.603534 70.614231 70.614231 70.533672 70.091256 4.0906786 0.521361 60.232354 60.232354 60.156955 59.786392 4.8401561 0.439286 50.278154 50.278154 50.210949 49.906073 5.7269500 0.362733 41.239500 41.239500 41.181746 40.934521 6.7762186 0.294812 33.362105 33.362105 33.313807 33.115591 8.0177300 0.236727 26.704700 26.704700 26.665116 26.507557 9.4867060 0.188376 21.205480 21.205480 21.173513 21.049071 11.2248220 0.148905 16.738832 16.738832 16.713294 16.615465 13.2813885 0.117136 13.155319 13.155319 13.135076 13.058426 15.7147508 0.091821 10.305998 10.305998 10.290043 10.230132 18.5939439 0.071798 8.055117 8.055117 8.042592 7.995844 22.0006511 0.056039 6.285301 6.285301 6.275497 6.239066 26.0315214 0.043682 4.898423 4.898423 4.890766 4.862398 30.8009115 0.034019 3.814257 3.814257 3.808285 3.786211 36.4441299 0.026475 2.968203 2.968203 2.963550 2.946380 43.1212761 0.020595 2.308785 2.308785 2.305164 2.291812 Subsequent He-He lattice parameters R are in pm. ============================= One ISQ One defect , R=120 pm # Total energies: # Neutral -378.47384474 # Cation -378.86274898 # VDE (eV): -10.58 dmax (Bohr) 1.75 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.033667 10.435792 10.390037 10.396081 10.396081 0.1673320 0.043616 13.284495 13.225873 13.233376 13.233376 0.1979899 0.056594 16.845357 16.770375 16.779569 16.779569 0.2342648 0.073544 21.252336 21.156638 21.167715 21.167715 0.2771859 0.095690 26.636477 26.514691 26.527739 26.527739 0.3279707 0.124563 33.106297 32.951892 32.966813 32.966813 0.3880602 0.161974 40.718643 40.523833 40.540251 40.540251 0.4591590 0.209905 49.440098 49.195843 49.213018 49.213018 0.5432843 0.270176 59.102256 58.798458 58.815269 58.815269 0.6428226 0.343853 69.359469 68.985520 69.000568 69.000568 0.7605980 0.430292 79.663150 79.209040 79.220949 79.220949 0.8999517 0.525917 89.267489 88.725788 88.733680 88.733680 1.0648372 0.623064 97.274060 96.643010 96.647003 96.647003 1.2599324 0.709570 102.716450 102.004040 102.005460 102.005460 1.4907721 0.770020 104.698420 103.926420 103.927410 103.927410 1.7639053 0.789140 102.612750 101.818390 101.821000 101.821000 2.0870809 0.757710 96.413913 95.646059 95.651131 95.651131 2.4694674 0.678516 86.793301 86.101403 86.108094 86.108094 2.9219133 0.568299 75.068138 74.487221 74.493530 74.493530 3.4572544 0.451292 62.768329 62.308801 62.312919 62.312919 4.0906786 0.347421 51.156784 50.806639 50.808001 50.808001 4.8401561 0.264928 40.969141 40.705799 40.705006 40.705006 5.7269500 0.202470 32.447124 32.248612 32.246633 32.246633 6.7762186 0.155376 25.522570 25.372034 25.369614 25.369614 8.0177300 0.119513 19.991264 19.876647 19.874199 19.874199 9.4867060 0.092022 15.617107 15.529647 15.527366 15.527366 11.2248220 0.070927 12.179049 12.112198 12.110160 12.110160 13.2813885 0.054751 9.487060 9.435858 9.434083 9.434083 15.7147508 0.042339 7.384417 7.345110 7.343594 7.343594 18.5939439 0.032794 5.744757 5.714510 5.713237 5.713237 22.0006511 0.025432 4.467530 4.444205 4.443151 4.443151 26.0315214 0.019740 3.473368 3.455348 3.454488 3.454488 30.8009115 0.015330 2.699941 2.685999 2.685305 2.685305 36.4441299 0.011908 2.098461 2.087662 2.087107 2.087107 43.1212761 0.009252 1.630823 1.622451 1.622011 1.622011 One defect , R=130 pm # Total energies: # Neutral -380.17594067 # Cation -380.52637099 # VDE (eV): -9.54 dmax (Bohr) 1.87 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.032928 10.220727 10.180073 10.183936 10.183936 0.1673320 0.042531 13.010644 12.958567 12.963340 12.963340 0.1979899 0.054976 16.498001 16.431403 16.437214 16.437214 0.2342648 0.071106 20.814008 20.729030 20.735966 20.735966 0.2771859 0.091994 26.087094 25.978974 25.987037 25.987037 0.3279707 0.118960 32.423792 32.286738 32.295785 32.295785 0.3880602 0.153561 39.880430 39.707513 39.717191 39.717191 0.4591590 0.197493 48.425760 48.208885 48.218576 48.218576 0.5432843 0.252331 57.898010 57.628013 57.636846 57.636846 0.6428226 0.319091 67.965111 67.632098 67.639059 67.639059 0.7605980 0.397498 78.102502 77.696588 77.700796 77.700796 0.8999517 0.485029 87.603706 87.116411 87.117544 87.117544 1.0648372 0.575949 95.630012 95.056581 95.055322 95.055322 1.2599324 0.660800 101.293460 100.636240 100.634450 100.634450 1.4907721 0.726970 103.771540 103.043910 103.044240 103.044240 1.7639053 0.760810 102.472920 101.702310 101.707210 101.707210 2.0870809 0.751641 97.256422 96.483757 96.494269 96.494269 2.4694674 0.696814 88.609605 87.882643 87.897717 87.897717 2.9219133 0.605388 77.621814 76.982748 76.999587 76.999587 3.4572544 0.496261 65.685289 65.158134 65.173581 65.173581 4.0906786 0.389849 54.071123 53.657150 53.669212 53.669212 4.8401561 0.299334 43.628577 43.312511 43.320877 43.320877 5.7269500 0.228325 34.733694 34.494485 34.499927 34.499927 6.7762186 0.174518 27.416377 27.234857 27.238358 27.238358 8.0177300 0.133969 21.524236 21.385647 21.387957 21.387957 9.4867060 0.103228 16.840600 16.734206 16.735789 16.735789 11.2248220 0.079745 13.146860 13.064863 13.065989 13.065989 13.2813885 0.061706 10.248175 10.184819 10.185644 10.185644 15.7147508 0.047802 7.980664 7.931629 7.932246 7.932246 18.5939439 0.037060 6.210631 6.172637 6.173104 6.173104 22.0006511 0.028750 4.830896 4.801433 4.801790 4.801790 26.0315214 0.022313 3.756443 3.733583 3.733857 3.733857 30.8009115 0.017323 2.920287 2.902544 2.902754 2.902754 36.4441299 0.013452 2.269883 2.256107 2.256269 2.256269 43.1212761 0.010447 1.764132 1.753434 1.753560 1.753560 One defect , R=140 pm # Total energies: # Neutral -381.15557392 # Cation -381.47223113 # VDE (eV): -8.62 dmax (Bohr) 2.02 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.031825 10.075587 10.038638 10.041200 10.041200 0.1673320 0.041015 12.825697 12.778384 12.781533 12.781533 0.1979899 0.052866 16.263176 16.202700 16.206505 16.206505 0.2342648 0.068133 20.517274 20.440153 20.444647 20.444647 0.2771859 0.087763 25.714468 25.616419 25.621562 25.621562 0.3279707 0.112907 31.959653 31.835474 31.841110 31.841110 0.3880602 0.144913 39.308306 39.151785 39.157589 39.157589 0.4591590 0.185225 47.729843 47.533718 47.539168 47.539168 0.5432843 0.235211 57.065705 56.821720 56.826107 56.826107 0.6428226 0.295807 66.991027 66.690154 66.692687 66.692687 0.7605980 0.366956 76.994516 76.627454 76.627507 76.627507 0.8999517 0.446871 86.392229 85.950382 85.947870 85.947870 1.0648372 0.531252 94.381925 93.859093 93.854883 93.854883 1.2599324 0.612784 100.129700 99.524718 99.520817 99.520817 1.4907721 0.681380 102.877270 102.197450 102.196670 102.196670 1.7639053 0.725470 102.075790 101.340220 101.345270 101.345270 2.0870809 0.734626 97.555974 96.796858 96.809103 96.809103 2.4694674 0.703158 89.683497 88.943013 88.961676 88.961676 2.9219133 0.633970 79.371610 78.693076 78.715358 78.715358 3.4572544 0.539527 67.866958 67.282907 67.305169 67.305169 4.0906786 0.437449 56.392591 55.916452 55.935797 55.935797 4.8401561 0.342954 45.848399 45.475045 45.490245 45.490245 5.7269500 0.264035 36.707552 36.420937 36.432227 36.432227 6.7762186 0.202007 29.089443 28.870932 28.879184 28.879184 8.0177300 0.154624 22.899607 22.732815 22.738899 22.738899 9.4867060 0.118717 17.949639 17.821798 17.826360 17.826360 11.2248220 0.091448 14.030253 13.931859 13.935332 13.935332 13.2813885 0.070626 10.946274 10.870300 10.872974 10.872974 15.7147508 0.054648 8.529444 8.470652 8.472724 8.472724 18.5939439 0.042339 6.640502 6.594942 6.596552 6.596552 22.0006511 0.032831 5.166805 5.131465 5.132720 5.132720 26.0315214 0.025474 4.018486 3.991058 3.992035 3.992035 30.8009115 0.019773 3.124466 3.103171 3.103932 3.103932 36.4441299 0.015353 2.428844 2.412307 2.412899 2.412899 43.1212761 0.011923 1.887817 1.874973 1.875434 1.875434 One defect , R=150 pm # Total energies: # Neutral -381.71969905 # Cation -382.00586961 # VDE (eV): -7.79 dmax (Bohr) 2.18 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.030587 9.981010 9.946628 9.948525 9.948525 0.1673320 0.039349 12.705111 12.661112 12.663437 12.663437 0.1979899 0.050598 16.109944 16.053750 16.056548 16.056548 0.2342648 0.065018 20.323423 20.251839 20.255122 20.255122 0.2771859 0.083447 25.470652 25.379765 25.383485 25.383485 0.3279707 0.106892 31.655282 31.540366 31.544378 31.544378 0.3880602 0.136510 38.931940 38.787390 38.791410 38.791410 0.4591590 0.173533 47.269992 47.089293 47.092876 47.092876 0.5432843 0.219132 56.512175 56.287957 56.290500 56.290500 0.6428226 0.274127 66.337025 66.061230 66.062064 66.062064 0.7605980 0.338571 76.239862 75.904105 75.902698 75.902698 0.8999517 0.411173 85.548411 85.144660 85.140949 85.140949 1.0648372 0.488678 93.480482 93.002260 92.997032 92.997032 1.2599324 0.565438 99.235338 98.679676 98.674788 98.674788 1.4907721 0.633500 102.102250 101.472410 101.470580 101.470580 1.7639053 0.683500 101.579960 100.888440 100.892450 100.892450 2.0870809 0.706264 97.511096 96.781702 96.793267 96.793267 2.4694674 0.695142 90.204003 89.471159 89.490010 89.490010 2.9219133 0.648916 80.452679 79.756155 79.779959 79.779959 3.4572544 0.573993 69.376384 68.751899 68.777145 68.777145 4.0906786 0.483202 58.123948 57.593886 57.617316 57.617316 4.8401561 0.390780 47.597880 47.167684 47.187392 47.187392 5.7269500 0.307231 38.328044 37.989627 38.005220 38.005220 6.7762186 0.237519 30.503884 30.242365 30.254365 30.254365 8.0177300 0.182211 24.086262 23.885683 23.894867 23.894867 9.4867060 0.139536 18.919768 18.766122 18.773177 18.773177 11.2248220 0.106998 14.810169 14.692277 14.697724 14.697724 13.2813885 0.082243 11.566447 11.475758 11.479981 11.479981 15.7147508 0.063372 9.019038 8.949103 8.952385 8.952385 18.5939439 0.048932 7.025135 6.971097 6.973649 6.973649 22.0006511 0.037845 5.467977 5.426158 5.428145 5.428145 26.0315214 0.029307 4.253767 4.221368 4.222914 4.222914 30.8009115 0.022715 3.307978 3.282857 3.284060 3.284060 36.4441299 0.017619 2.571818 2.552327 2.553263 2.553263 43.1212761 0.013672 1.999120 1.983992 1.984720 1.984720 One defect , R=160 pm # Total energies: # Neutral -382.04305900 # Cation -382.30000227 # VDE (eV): -6.99 dmax (Bohr) 2.36 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.029082 9.921849 9.889429 9.891098 9.891098 0.1673320 0.037358 12.629642 12.588184 12.590234 12.590234 0.1979899 0.047947 16.013974 15.961079 15.963553 15.963553 0.2342648 0.061461 20.201886 20.134595 20.137510 20.137510 0.2771859 0.078644 25.317563 25.232275 25.235597 25.235597 0.3279707 0.100370 31.463768 31.356170 31.359784 31.359784 0.3880602 0.127633 38.694416 38.559441 38.563112 38.563112 0.4591590 0.161478 46.978530 46.810358 46.813705 46.813705 0.5432843 0.202883 56.159144 55.951267 55.953764 55.953764 0.6428226 0.252543 65.916077 65.661456 65.662495 65.662495 0.7605980 0.310559 75.747421 75.438758 75.437810 75.437810 0.8999517 0.375987 84.986090 84.616309 84.613206 84.613206 1.0648372 0.446366 92.859512 92.422580 92.417863 92.417863 1.2599324 0.517351 98.584881 98.077172 98.072351 98.072351 1.4907721 0.582760 101.482050 100.904350 100.901820 100.901820 1.7639053 0.635230 101.090000 100.449890 100.452330 100.452330 2.0870809 0.667265 97.280466 96.594443 96.603822 96.603822 2.4694674 0.672587 90.348165 89.642298 89.658938 89.658938 2.9219133 0.647750 81.018670 80.326332 80.348626 80.348626 3.4572544 0.594345 70.314979 69.670658 69.695646 69.695646 4.0906786 0.519897 59.309108 58.740145 58.764678 58.764678 4.8401561 0.435600 48.877591 48.398325 48.420158 48.420158 5.7269500 0.352285 39.572719 39.184036 39.202235 39.202235 6.7762186 0.277517 31.630067 31.323286 31.337918 31.337918 8.0177300 0.214910 25.055825 24.817757 24.829336 24.829336 9.4867060 0.164915 19.726890 19.543759 19.552867 19.552867 11.2248220 0.126142 15.467153 15.326727 15.333869 15.333869 13.2813885 0.096509 12.093308 11.985617 11.991208 11.991208 15.7147508 0.073984 9.437371 9.354649 9.359018 9.359018 18.5939439 0.056859 7.355084 7.291408 7.294817 7.294817 22.0006511 0.043803 5.727037 5.677921 5.680578 5.680578 26.0315214 0.033815 4.456534 4.418582 4.420651 4.420651 30.8009115 0.026147 3.466342 3.436974 3.438585 3.438585 36.4441299 0.020243 2.695314 2.672565 2.673818 2.673818 43.1212761 0.015688 2.095322 2.077686 2.078660 2.078660 One defect , R=170 pm # Total energies: # Neutral -382.22776847 # Cation -382.45576411 # VDE (eV): -6.20 dmax (Bohr) 2.60 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.027132 9.886158 9.855734 9.857380 9.857380 0.1673320 0.034814 12.584091 12.545215 12.547246 12.547246 0.1979899 0.044619 15.956013 15.906458 15.908926 15.908926 0.2342648 0.057090 20.128419 20.065455 20.068392 20.068392 0.2771859 0.072885 25.224903 25.145228 25.148623 25.148623 0.3279707 0.092759 31.347630 31.247321 31.251096 31.251096 0.3880602 0.117571 38.549976 38.424469 38.428437 38.428437 0.4591590 0.148199 46.800563 46.644680 46.648522 46.648522 0.5432843 0.185473 55.942281 55.750308 55.753558 55.753558 0.6428226 0.229991 65.655185 65.421018 65.423106 65.423106 0.7605980 0.281880 75.438150 75.155516 75.155893 75.155893 0.8999517 0.340495 84.625817 84.288598 84.286960 84.286960 1.0648372 0.404021 92.449330 92.052103 92.048706 92.048706 1.2599324 0.469183 98.134163 97.673110 97.669045 97.669045 1.4907721 0.531230 101.017330 100.491660 100.488880 100.488880 1.7639053 0.584370 100.666190 100.079960 100.080890 100.080890 2.0870809 0.622672 96.983228 96.347146 96.353851 96.353851 2.4694674 0.640696 90.273071 89.605759 89.619067 89.619067 2.9219133 0.634108 81.230949 80.558693 80.577767 80.577767 3.4572544 0.601218 70.816605 70.170131 70.192759 70.192759 4.0906786 0.544886 60.037141 59.445333 59.468794 59.468794 4.8401561 0.472556 49.732249 49.215639 49.237666 49.237666 5.7269500 0.393834 40.453846 40.021390 40.040701 40.040701 6.7762186 0.317501 32.461998 32.112039 32.128268 32.128268 8.0177300 0.249618 25.794744 25.518490 25.531808 25.531808 9.4867060 0.193021 20.355974 20.141403 20.152178 20.152178 11.2248220 0.147918 15.987391 15.822211 15.830842 15.830842 13.2813885 0.112973 12.515124 12.388433 12.395292 12.395292 15.7147508 0.086300 9.774849 9.677716 9.683132 9.683132 18.5939439 0.066055 7.622656 7.548085 7.552343 7.552343 22.0006511 0.050693 5.937881 5.880517 5.883853 5.883853 26.0315214 0.039005 4.621976 4.577758 4.580364 4.580364 30.8009115 0.030081 3.595779 3.561632 3.563665 3.563665 36.4441299 0.023241 2.796376 2.769966 2.771550 2.771550 43.1212761 0.017983 2.174117 2.153667 2.154901 2.154901 One defect , R=180 pm # Total energies: # Neutral -382.33385860 # Cation -382.53400564 # VDE (eV): -5.45 dmax (Bohr) 2.89 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.024782 9.865127 9.837105 9.838725 9.838725 0.1673320 0.031777 12.557245 12.521452 12.523460 12.523460 0.1979899 0.040690 15.921840 15.876242 15.878696 15.878696 0.2342648 0.052005 20.085078 20.027187 20.030130 20.030130 0.2771859 0.066295 25.170190 25.097007 25.100451 25.100451 0.3279707 0.084231 31.278962 31.186943 31.190837 31.190837 0.3880602 0.106548 38.464395 38.349441 38.353644 38.353644 0.4591590 0.134015 46.694783 46.552274 46.556521 46.556521 0.5432843 0.167351 55.812755 55.637632 55.641518 55.641518 0.6428226 0.207110 65.498197 65.285085 65.288086 65.288086 0.7605980 0.253495 75.249923 74.993294 74.994861 74.994861 0.8999517 0.306134 84.402703 84.097089 84.096829 84.096829 1.0648372 0.363792 92.188483 91.828799 91.826745 91.826745 1.2599324 0.424100 97.835677 97.417829 97.414703 97.414703 1.4907721 0.483440 100.689560 100.211480 100.208800 100.208800 1.7639053 0.537221 100.334790 99.797865 99.797717 99.797717 2.0870809 0.580557 96.698457 96.109118 96.113509 96.113509 2.4694674 0.608689 90.103382 89.474521 89.484607 89.484607 2.9219133 0.617038 81.238062 80.589866 80.605445 80.605445 3.4572544 0.601959 71.026569 70.385446 70.405028 70.405028 4.0906786 0.562821 60.428567 59.822930 59.844338 59.844338 4.8401561 0.503584 50.248061 49.702169 49.723323 49.723323 5.7269500 0.431959 41.025223 40.554330 40.573797 40.573797 6.7762186 0.356873 33.029211 32.638158 32.655248 32.655248 8.0177300 0.285956 26.317264 26.002200 26.016754 26.016754 9.4867060 0.224066 20.812865 20.564529 20.576664 20.576664 11.2248220 0.173094 16.372611 16.179611 16.189564 16.189564 13.2813885 0.132732 12.831818 12.682974 12.691030 12.691030 15.7147508 0.101528 10.030715 9.916288 9.922738 9.922738 18.5939439 0.077694 7.826922 7.738987 7.744108 7.744108 22.0006511 0.059568 6.099619 6.031969 6.036010 6.036010 26.0315214 0.045780 4.749316 4.697187 4.700362 4.700362 30.8009115 0.035265 3.695644 3.655407 3.657893 3.657893 36.4441299 0.027221 2.874480 2.843374 2.845317 2.845317 43.1212761 0.021046 2.235085 2.211009 2.212524 2.212524 One defect , R=190 pm # Total energies: # Neutral -382.39594812 # Cation -382.57079727 # VDE (eV): -4.76 dmax (Bohr) 3.19 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.022265 9.852847 9.827557 9.829069 9.829069 0.1673320 0.028540 12.541569 12.509269 12.511149 12.511149 0.1979899 0.036530 15.901884 15.860742 15.863048 15.863048 0.2342648 0.046662 20.059765 20.007541 20.010322 20.010322 0.2771859 0.059450 25.138227 25.072221 25.075499 25.075499 0.3279707 0.075480 31.238823 31.155849 31.159596 31.159596 0.3880602 0.095409 38.414316 38.310691 38.314799 38.314799 0.4591590 0.119923 46.632764 46.504331 46.508586 46.508586 0.5432843 0.149689 55.736558 55.578757 55.582813 55.582813 0.6428226 0.185254 65.405332 65.213286 65.216682 65.216682 0.7605980 0.226932 75.137579 74.906203 74.908425 74.908425 0.8999517 0.274626 84.267655 83.991771 83.992400 83.992400 1.0648372 0.327620 92.027133 91.701649 91.700581 91.700581 1.2599324 0.384315 97.644850 97.265155 97.262845 97.262845 1.4907721 0.442030 100.469280 100.032050 100.029650 100.029650 1.7639053 0.497102 100.094330 99.598754 99.597991 99.597991 2.0870809 0.545277 96.463743 95.913026 95.915746 95.915746 2.4694674 0.582124 89.918017 89.320881 89.328387 89.328387 2.9219133 0.602939 81.150516 80.522513 80.535045 80.535045 3.4572544 0.602964 71.068874 70.432598 70.449254 70.449254 4.0906786 0.579178 60.602027 59.984595 60.003722 60.003722 4.8401561 0.532668 50.525166 49.952892 49.972695 49.972695 5.7269500 0.469131 41.363450 40.856233 40.875276 40.875276 6.7762186 0.397016 33.386252 32.954448 32.971842 32.971842 8.0177300 0.324800 26.660598 26.305146 26.320472 26.320472 9.4867060 0.258858 21.122582 20.837436 20.850580 20.850580 11.2248220 0.202610 16.639784 16.415118 16.426146 16.426146 13.2813885 0.156870 13.055165 12.880125 12.889210 12.889210 15.7147508 0.120807 10.213365 10.077810 10.085184 10.085184 18.5939439 0.092875 7.974016 7.869308 7.875224 7.875224 22.0006511 0.071429 6.216819 6.135980 6.140684 6.140684 26.0315214 0.055009 4.842004 4.779560 4.783278 4.783278 30.8009115 0.042433 3.768566 3.720286 3.723209 3.723209 36.4441299 0.032784 2.931642 2.894276 2.896567 2.896567 43.1212761 0.025363 2.279778 2.250833 2.252624 2.252624 One defect , R=200 pm # Total energies: # Neutral -382.43362976 # Cation -382.58661711 # VDE (eV): -4.16 dmax (Bohr) 3.54 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.019812 9.845592 9.823090 9.824435 9.824435 0.1673320 0.025395 12.532309 12.503566 12.505240 12.505240 0.1979899 0.032502 15.890098 15.853478 15.855537 15.855537 0.2342648 0.041517 20.044818 19.998319 20.000810 20.000810 0.2771859 0.052894 25.119354 25.060560 25.063510 25.063510 0.3279707 0.067163 31.215124 31.141171 31.144566 31.144566 0.3880602 0.084918 38.384742 38.292308 38.296066 38.296066 0.4591590 0.106792 46.596114 46.481424 46.485373 46.485373 0.5432843 0.133421 55.691466 55.550333 55.554189 55.554189 0.6428226 0.165383 65.350216 65.178097 65.181465 65.181465 0.7605980 0.203105 75.070544 74.862587 74.865013 74.865013 0.8999517 0.246749 84.186312 83.937399 83.938481 83.938481 1.0648372 0.296038 91.928423 91.633243 91.632814 91.632814 1.2599324 0.350030 97.525185 97.178495 97.176825 97.176825 1.4907721 0.406848 100.325820 99.923080 99.921026 99.921026 1.7639053 0.463570 99.928502 99.467012 99.465972 99.465972 2.0870809 0.516413 96.286963 95.767360 95.768955 95.768955 2.4694674 0.561065 89.755358 89.183213 89.188753 89.188753 2.9219133 0.592626 81.035680 80.423056 80.433055 80.433055 3.4572544 0.605638 71.030535 70.396895 70.410896 70.410896 4.0906786 0.595459 60.651100 60.022027 60.038834 60.038834 4.8401561 0.560906 50.651899 50.054731 50.072862 50.072862 5.7269500 0.505741 41.544189 41.002218 41.020333 41.020333 6.7762186 0.437591 33.593509 33.121662 33.138790 33.138790 8.0177300 0.365298 26.870743 26.474353 26.489899 26.489899 9.4867060 0.296346 21.319280 20.995606 21.009270 21.009270 11.2248220 0.235455 16.814050 16.555207 16.566901 16.566901 13.2813885 0.184541 13.203717 12.999606 13.009391 13.009391 15.7147508 0.143490 10.336596 10.177026 10.185066 10.185066 18.5939439 0.111133 8.074298 7.950143 7.956654 7.956654 22.0006511 0.085947 6.297327 6.200951 6.206166 6.206166 26.0315214 0.066463 4.906024 4.831277 4.835419 4.835419 30.8009115 0.051424 3.819132 3.761169 3.764439 3.764439 36.4441299 0.039817 2.971391 2.926435 2.929005 2.929005 43.1212761 0.030853 2.310920 2.276041 2.278054 2.278054 One defect , R=210 pm # Total energies: # Neutral -382.45779747 # Cation -382.59250655 # VDE (eV): -3.67 dmax (Bohr) 3.84 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.017576 9.841129 9.821240 9.822397 9.822397 0.1673320 0.022531 12.526614 12.501199 12.502641 12.502641 0.1979899 0.028843 15.882851 15.850456 15.852232 15.852232 0.2342648 0.036854 20.035630 19.994468 19.996622 19.996622 0.2771859 0.046974 25.107758 25.055666 25.058225 25.058225 0.3279707 0.059684 31.200566 31.134966 31.137924 31.137924 0.3880602 0.075528 38.366580 38.284456 38.287754 38.287754 0.4591590 0.095106 46.573608 46.471500 46.475001 46.475001 0.5432843 0.119041 55.663762 55.537777 55.541249 55.541249 0.6428226 0.147943 65.316315 65.162140 65.165256 65.165256 0.7605980 0.182345 75.029215 74.842126 74.844498 74.844498 0.8999517 0.222625 84.135944 83.910783 83.912051 83.912051 1.0648372 0.268875 91.866814 91.597995 91.597967 91.597967 1.2599324 0.320683 97.449442 97.131105 97.129932 97.129932 1.4907721 0.376849 100.232820 99.859359 99.857665 99.857665 1.7639053 0.435110 99.816754 99.383862 99.382753 99.382753 2.0870809 0.492127 96.160372 95.666553 95.667399 95.667399 2.4694674 0.543652 89.627018 89.075310 89.079338 89.079338 2.9219133 0.584570 80.927011 80.326709 80.334575 80.334575 3.4572544 0.608898 70.963566 70.331526 70.343097 70.343097 4.0906786 0.610860 60.638836 59.999060 60.013518 60.013518 4.8401561 0.587461 50.693797 50.073988 50.090162 50.090162 5.7269500 0.540657 41.628616 41.054535 41.071247 41.071247 6.7762186 0.477080 33.703837 33.194195 33.210476 33.210476 8.0177300 0.405602 26.990955 26.555027 26.570190 26.570190 9.4867060 0.334509 21.437127 21.075392 21.089005 21.089005 11.2248220 0.269625 16.921853 16.628524 16.640376 16.640376 13.2813885 0.213897 13.297741 13.063736 13.073790 13.073790 15.7147508 0.167969 10.415901 10.231234 10.239583 10.239583 18.5939439 0.131117 8.139619 7.994871 8.001687 8.001687 22.0006511 0.102019 6.350231 6.237228 6.242720 6.242720 26.0315214 0.079255 4.948361 4.860342 4.864724 4.864724 30.8009115 0.061532 3.852726 3.784252 3.787723 3.787723 36.4441299 0.047765 2.997887 2.944653 2.947388 2.947388 43.1212761 0.037081 2.331727 2.290355 2.292501 2.292501 One defect , R=220 pm # Total energies: # Neutral -382.47437107 # Cation -382.59409475 # VDE (eV): -3.26 dmax (Bohr) 4.15 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.015623 9.838236 9.820664 9.821639 9.821639 0.1673320 0.020033 12.522922 12.500457 12.501673 12.501673 0.1979899 0.025654 15.878155 15.849501 15.851001 15.851001 0.2342648 0.032795 20.029678 19.993237 19.995060 19.995060 0.2771859 0.041830 25.100249 25.054077 25.056248 25.056248 0.3279707 0.053197 31.191146 31.132909 31.135429 31.135429 0.3880602 0.067407 38.354839 38.281784 38.284608 38.284608 0.4591590 0.085029 46.559075 46.468004 46.471025 46.471025 0.5432843 0.106678 55.645901 55.533157 55.536190 55.536190 0.6428226 0.132997 65.294497 65.155946 65.158723 65.158723 0.7605980 0.164605 75.002662 74.833661 74.835859 74.835859 0.8999517 0.202055 84.103621 83.898954 83.900260 83.900260 1.0648372 0.245721 91.827264 91.581095 91.581319 91.581319 1.2599324 0.295619 97.400637 97.106592 97.105805 97.105805 1.4907721 0.351099 100.172270 99.823867 99.822519 99.822519 1.7639053 0.410499 99.742389 99.334006 99.332948 99.332948 2.0870809 0.470920 96.072769 95.601137 95.601493 95.601493 2.4694674 0.528252 89.532367 88.998393 89.001254 89.001254 2.9219133 0.577212 80.837988 80.248638 80.254707 80.254707 3.4572544 0.611406 70.895553 70.265423 70.274785 70.274785 4.0906786 0.624210 60.603416 59.954920 59.967063 59.967063 4.8401561 0.611167 50.694331 50.055084 50.069124 50.069124 5.7269500 0.572580 41.660393 41.057917 41.072865 41.072865 6.7762186 0.513960 33.757415 33.213539 33.228497 33.228497 8.0177300 0.443984 27.055978 26.583488 26.597741 26.597741 9.4867060 0.371498 21.504895 21.107313 21.120355 21.120355 11.2248220 0.303276 16.986346 16.660014 16.671542 16.671542 13.2813885 0.243211 13.355542 13.092535 13.102433 13.102433 15.7147508 0.192702 10.465601 10.256309 10.264604 10.264604 18.5939439 0.151498 8.181125 8.015985 8.022806 8.022806 22.0006511 0.118534 6.384184 6.254597 6.260123 6.260123 26.0315214 0.092477 4.975729 4.874397 4.878825 4.878825 30.8009115 0.072027 3.874555 3.795495 3.799011 3.799011 36.4441299 0.056043 3.015168 2.953571 2.956348 2.956348 43.1212761 0.043582 2.345334 2.297387 2.299570 2.299570 One defect , R=230 pm # Total energies: # Neutral -382.48648610 # Cation -382.59406305 # VDE (eV): -2.93 dmax (Bohr) 4.38 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.013964 9.836192 9.820606 9.821417 9.821417 0.1673320 0.017912 12.520314 12.500378 12.501390 12.501390 0.1979899 0.022948 15.874838 15.849390 15.850640 15.850640 0.2342648 0.029355 20.025476 19.993079 19.994600 19.994600 0.2771859 0.037471 25.094950 25.053847 25.055663 25.055663 0.3279707 0.047707 31.184502 31.132567 31.134681 31.134681 0.3880602 0.060539 38.346564 38.281265 38.283645 38.283645 0.4591590 0.076517 46.548847 46.467204 46.469767 46.469767 0.5432843 0.096252 55.633357 55.531911 55.534508 55.534508 0.6428226 0.120401 65.279224 65.153991 65.156407 65.156407 0.7605980 0.149657 74.984171 74.830574 74.832544 74.832544 0.8999517 0.184703 84.081277 83.894056 83.895315 83.895315 1.0648372 0.226131 91.800175 91.573302 91.573673 91.573673 1.2599324 0.274282 97.367524 97.094230 97.093736 97.093736 1.4907721 0.328953 100.131440 99.804573 99.803530 99.803530 1.7639053 0.389006 99.692133 99.305019 99.304073 99.304073 2.0870809 0.451989 96.012552 95.560467 95.560515 95.560515 2.4694674 0.514012 89.464832 88.946872 88.948846 88.948846 2.9219133 0.569729 80.770249 80.191350 80.195935 80.195935 3.4572544 0.612445 70.837687 70.210414 70.217828 70.217828 4.0906786 0.634874 60.564446 59.909642 59.919607 59.919607 4.8401561 0.631374 50.678647 50.023511 50.035392 50.035392 5.7269500 0.600737 41.666852 41.040107 41.053111 41.053111 6.7762186 0.547303 33.780948 33.206971 33.220308 33.220308 8.0177300 0.479364 27.090049 26.584727 26.597706 26.597706 9.4867060 0.406140 21.543468 21.113160 21.125244 21.125244 11.2248220 0.335202 17.024883 16.668015 16.678848 16.678848 13.2813885 0.271327 13.391191 13.101058 13.110461 13.110461 15.7147508 0.216628 10.496926 10.264400 10.272349 10.272349 18.5939439 0.171353 8.207686 8.023176 8.029755 8.029755 22.0006511 0.134711 6.406148 6.260727 6.266082 6.266082 26.0315214 0.105481 4.993571 4.879479 4.883784 4.883784 30.8009115 0.082380 3.888865 3.799627 3.803056 3.803056 36.4441299 0.064229 3.026542 2.956887 2.959599 2.959599 43.1212761 0.050022 2.354316 2.300023 2.302158 2.302158 One defect , R=240 pm # Total energies: # Neutral -382.49577317 # Cation -382.59357468 # VDE (eV): -2.66 dmax (Bohr) 4.64 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.012580 9.834671 9.820756 9.821423 9.821423 0.1673320 0.016142 12.518374 12.500564 12.501398 12.501398 0.1979899 0.020692 15.872370 15.849618 15.850648 15.850648 0.2342648 0.026486 20.022349 19.993353 19.994608 19.994608 0.2771859 0.033837 25.091007 25.054166 25.055668 25.055668 0.3279707 0.043133 31.179561 31.132924 31.134676 31.134676 0.3880602 0.054822 38.340416 38.281636 38.283615 38.283615 0.4591590 0.069432 46.541256 46.467540 46.469682 46.469682 0.5432843 0.087568 55.624063 55.532119 55.534307 55.534307 0.6428226 0.109907 65.267940 65.153909 65.155971 65.155971 0.7605980 0.137185 74.970565 74.829938 74.831659 74.831659 0.8999517 0.170185 84.064946 83.892441 83.893601 83.893601 1.0648372 0.209662 91.780580 91.570034 91.570476 91.570476 1.2599324 0.256204 97.343902 97.088264 97.087981 97.087981 1.4907721 0.309963 100.102760 99.794375 99.793586 99.793586 1.7639053 0.370229 99.657238 99.288629 99.287819 99.287819 2.0870809 0.434998 95.970789 95.536051 95.535921 95.535921 2.4694674 0.500667 89.417255 88.913944 88.915266 88.915266 2.9219133 0.561940 80.720755 80.152021 80.155418 80.155418 3.4572544 0.611915 70.792635 70.169196 70.174958 70.174958 4.0906786 0.642809 60.530379 59.871536 59.879553 59.879553 4.8401561 0.648005 50.659665 49.991980 50.001820 50.001820 5.7269500 0.624946 41.663420 41.016368 41.027421 41.027421 6.7762186 0.576783 33.790474 33.190491 33.202091 33.202091 8.0177300 0.511281 27.108405 26.574092 26.585608 26.585608 9.4867060 0.437870 21.566448 21.106776 21.117677 21.117677 11.2248220 0.364792 17.049086 16.664488 16.674391 16.674391 13.2813885 0.297623 13.414317 13.099324 13.108009 13.108009 15.7147508 0.239169 10.517688 10.263719 10.271119 10.271119 18.5939439 0.190164 8.225555 8.023069 8.029230 8.029230 22.0006511 0.150101 6.421079 6.260901 6.265939 6.265939 26.0315214 0.117892 5.005788 4.879768 4.883832 4.883832 30.8009115 0.092284 3.898716 3.799942 3.803187 3.803187 36.4441299 0.072074 3.034400 2.957184 2.959755 2.959755 43.1212761 0.056202 2.360538 2.300283 2.302310 2.302310 One defect , R=250 pm # Total energies: # Neutral -382.50308649 # Cation -382.59306581 # VDE (eV): -2.45 dmax (Bohr) 4.87 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.011439 9.833494 9.820969 9.821512 9.821512 0.1673320 0.014684 12.516874 12.500832 12.501511 12.501511 0.1979899 0.018832 15.870463 15.849953 15.850792 15.850792 0.2342648 0.024119 20.019933 19.993766 19.994790 19.994790 0.2771859 0.030844 25.087964 25.054668 25.055894 25.055894 0.3279707 0.039359 31.175749 31.133520 31.134955 31.134955 0.3880602 0.050104 38.335678 38.282324 38.283949 38.283949 0.4591590 0.063583 46.535416 46.468301 46.470067 46.470067 0.5432843 0.080394 55.616934 55.532906 55.534723 55.534723 0.6428226 0.101225 65.259319 65.154634 65.156364 65.156364 0.7605980 0.126848 74.960232 74.830444 74.831914 74.831914 0.8999517 0.158110 84.052640 83.892470 83.893500 83.893500 1.0648372 0.195885 91.765970 91.569171 91.569628 91.569628 1.2599324 0.240954 97.326537 97.085865 97.085724 97.085724 1.4907721 0.293737 100.082040 99.789475 99.788889 99.788889 1.7639053 0.353885 99.632468 99.279927 99.279255 99.279255 2.0870809 0.419799 95.941502 95.522137 95.521920 95.521920 2.4694674 0.488203 89.383895 88.893970 88.894831 88.894831 2.9219133 0.553940 80.685492 80.126586 80.129069 80.129069 3.4572544 0.610013 70.759440 70.140595 70.145011 70.145011 4.0906786 0.648264 60.503819 59.842853 59.849204 59.849204 4.8401561 0.661279 50.643112 49.965807 49.973820 49.973820 5.7269500 0.645319 41.657906 40.994141 41.003364 41.003364 6.7762186 0.602376 33.794728 33.172566 33.182459 33.182459 8.0177300 0.539587 27.119752 26.560145 26.570155 26.570155 9.4867060 0.466447 21.581876 21.096175 21.105802 21.105802 11.2248220 0.391749 17.066004 16.656541 16.665398 16.665398 13.2813885 0.321786 13.430880 13.093402 13.101248 13.101248 15.7147508 0.260014 10.532796 10.259310 10.266046 10.266046 18.5939439 0.207642 8.238699 8.019775 8.025416 8.025416 22.0006511 0.164452 6.432145 6.258429 6.263061 6.263061 26.0315214 0.129496 5.014893 4.877901 4.881649 4.881649 30.8009115 0.101562 3.906085 3.798523 3.801523 3.801523 36.4441299 0.079433 3.040296 2.956101 2.958482 2.958482 43.1212761 0.062005 2.365215 2.299453 2.301332 2.301332 One defect , R=260 pm # Total energies: # Neutral -382.50890009 # Cation -382.59265853 # VDE (eV): -2.28 dmax (Bohr) 5.05 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.010506 9.832541 9.821162 9.821598 9.821598 0.1673320 0.013490 12.515657 12.501075 12.501621 12.501621 0.1979899 0.017308 15.868916 15.850256 15.850932 15.850932 0.2342648 0.022182 20.017975 19.994141 19.994967 19.994967 0.2771859 0.028390 25.085496 25.055126 25.056116 25.056116 0.3279707 0.036272 31.172660 31.134070 31.135229 31.135229 0.3880602 0.046238 38.331839 38.282967 38.284284 38.284284 0.4591590 0.058788 46.530688 46.469028 46.470464 46.470464 0.5432843 0.074510 55.611167 55.533689 55.535173 55.535173 0.6428226 0.094092 65.252358 65.155418 65.156842 65.156842 0.7605980 0.118332 74.951920 74.831134 74.832361 74.832361 0.8999517 0.148123 84.042806 83.892911 83.893797 83.893797 1.0648372 0.184430 91.754412 91.569120 91.569551 91.569551 1.2599324 0.228165 97.312998 97.084937 97.084885 97.084885 1.4907721 0.279962 100.066190 99.787090 99.786659 99.786659 1.7639053 0.339767 99.613947 99.275270 99.274725 99.274725 2.0870809 0.406337 95.920082 95.514237 95.513991 95.513991 2.4694674 0.476732 89.359861 88.882037 88.882583 88.882583 2.9219133 0.545992 80.660158 80.110572 80.112369 80.112369 3.4572544 0.607116 70.735345 70.121529 70.124879 70.124879 4.0906786 0.651677 60.484121 59.822498 59.827471 59.827471 4.8401561 0.671623 50.630422 49.945919 49.952359 49.952359 5.7269500 0.662193 41.653329 40.975962 40.983549 40.983549 6.7762186 0.624289 33.797649 33.156740 33.165050 33.165050 8.0177300 0.564368 27.128344 26.546852 26.555414 26.555414 9.4867060 0.491861 21.593883 21.085300 21.093661 21.093661 11.2248220 0.415997 17.079382 16.647811 16.655598 16.655598 13.2813885 0.343701 13.444117 13.086486 13.093451 13.093451 15.7147508 0.279035 10.544961 10.253878 10.259902 10.259902 18.5939439 0.223662 8.249339 8.015532 8.020605 8.020605 22.0006511 0.177648 6.441139 6.255124 6.259307 6.259307 26.0315214 0.140192 5.022313 4.875332 4.878726 4.878726 30.8009115 0.110129 3.912103 3.796527 3.799250 3.799250 36.4441299 0.086237 3.045116 2.954550 2.956715 2.956715 43.1212761 0.067374 2.369044 2.298249 2.299959 2.299959 One defect , R=270 pm # Total energies: # Neutral -382.51351008 # Cation -382.59235931 # VDE (eV): -2.15 dmax (Bohr) 5.20 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.009747 9.831771 9.821330 9.821677 9.821677 0.1673320 0.012520 12.514675 12.501287 12.501721 12.501721 0.1979899 0.016072 15.867668 15.850522 15.851059 15.851059 0.2342648 0.020610 20.016393 19.994471 19.995127 19.995127 0.2771859 0.026396 25.083503 25.055529 25.056318 25.056318 0.3279707 0.033758 31.170163 31.134555 31.135480 31.135480 0.3880602 0.043096 38.328736 38.283538 38.284589 38.284589 0.4591590 0.054885 46.526864 46.469679 46.470829 46.470829 0.5432843 0.069712 55.606502 55.534402 55.535596 55.535596 0.6428226 0.088267 65.246726 65.156153 65.157306 65.157306 0.7605980 0.111360 74.945193 74.831825 74.832829 74.832829 0.8999517 0.139921 84.034855 83.893454 83.894194 83.894194 1.0648372 0.174971 91.745101 91.569362 91.569746 91.569746 1.2599324 0.217525 97.302172 97.084651 97.084649 97.084649 1.4907721 0.268370 100.053670 99.785932 99.785616 99.785616 1.7639053 0.327705 99.599582 99.272745 99.272311 99.272311 2.0870809 0.394581 95.903822 95.509721 95.509481 95.509481 2.4694674 0.466380 89.341987 88.874929 88.875268 88.875268 2.9219133 0.538375 80.641584 80.100617 80.101913 80.101913 3.4572544 0.603631 70.717791 70.109106 70.111633 70.111633 4.0906786 0.653540 60.469812 59.808544 59.812408 59.812408 4.8401561 0.679547 50.621344 49.931543 49.936670 49.936670 5.7269500 0.676022 41.650471 40.962105 40.968277 40.968277 6.7762186 0.642875 33.800711 33.144048 33.150942 33.150942 8.0177300 0.585859 27.135998 26.535685 26.542912 26.542912 9.4867060 0.514249 21.604358 21.075785 21.082947 21.082947 11.2248220 0.437596 17.091005 16.639905 16.646657 16.646657 13.2813885 0.363381 13.455616 13.080043 13.086139 13.086139 15.7147508 0.296217 10.555540 10.248701 10.254012 10.254012 18.5939439 0.238196 8.258603 8.011415 8.015911 8.015911 22.0006511 0.189659 6.448976 6.251873 6.255595 6.255595 26.0315214 0.149948 5.028785 4.872777 4.875807 4.875807 30.8009115 0.117957 3.917354 3.794527 3.796962 3.796962 36.4441299 0.092459 3.049326 2.952987 2.954927 2.954927 43.1212761 0.072290 2.372388 2.297030 2.298564 2.298564 One defect , R=280 pm # Total energies: # Neutral -382.51713029 # Cation -382.59214368 # VDE (eV): -2.04 dmax (Bohr) 5.35 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.009135 9.831158 9.821479 9.821751 9.821751 0.1673320 0.011737 12.513894 12.501475 12.501816 12.501816 0.1979899 0.015072 15.866674 15.850758 15.851180 15.851180 0.2342648 0.019338 20.015135 19.994765 19.995281 19.995281 0.2771859 0.024787 25.081918 25.055891 25.056511 25.056511 0.3279707 0.031731 31.168179 31.134994 31.135721 31.135721 0.3880602 0.040553 38.326270 38.284059 38.284888 38.284888 0.4591590 0.051729 46.523829 46.470284 46.471192 46.471192 0.5432843 0.065830 55.602802 55.535082 55.536027 55.536027 0.6428226 0.083547 65.242265 65.156884 65.157801 65.157801 0.7605980 0.105697 74.939871 74.832562 74.833368 74.833368 0.8999517 0.133236 84.028569 83.894127 83.894730 83.894730 1.0648372 0.167221 91.737743 91.569866 91.570194 91.570194 1.2599324 0.208745 97.293631 97.084838 97.084862 97.084862 1.4907721 0.258721 100.043850 99.785589 99.785359 99.785359 1.7639053 0.317511 99.588401 99.271568 99.271229 99.271229 2.0870809 0.384449 95.891334 95.507313 95.507099 95.507099 2.4694674 0.457203 89.328486 88.870867 88.871075 88.871075 2.9219133 0.531291 80.627784 80.094625 80.095559 80.095559 3.4572544 0.599882 70.704938 70.101258 70.103157 70.103157 4.0906786 0.654264 60.459532 59.799298 59.802283 59.802283 4.8401561 0.685491 50.615155 49.921564 49.925614 49.925614 5.7269500 0.687213 41.649216 40.952051 40.957027 40.957027 6.7762186 0.658455 33.804240 33.134461 33.140123 33.140123 8.0177300 0.604280 27.143301 26.526949 26.532985 26.532985 9.4867060 0.533743 21.613999 21.068120 21.074188 21.074188 11.2248220 0.456620 17.101578 16.633384 16.639171 16.639171 13.2813885 0.380858 13.466032 13.074628 13.079901 13.079901 15.7147508 0.311568 10.565106 10.244286 10.248912 10.248912 18.5939439 0.251236 8.266975 8.007863 8.011801 8.011801 22.0006511 0.200467 6.456057 6.249045 6.252318 6.252318 26.0315214 0.158747 5.034631 4.870541 4.873212 4.873212 30.8009115 0.125027 3.922099 3.792767 3.794919 3.794919 36.4441299 0.098087 3.053128 2.951608 2.953325 2.953325 43.1212761 0.076739 2.375409 2.295952 2.297311 2.297311 ============================= Two ISQ, singlet RHF Two defects, singlet, R=120 pm # Total energies: # Neutral -375.06731995 # Cation -376.06985348 # VDE (eV): -27.28 dmax (Bohr) 1.85 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.049602 10.338146 10.338146 10.313345 10.313345 0.1673320 0.064300 13.160208 13.160208 13.128058 13.128058 0.1979899 0.083500 16.687776 16.687776 16.646026 16.646026 0.2342648 0.108620 21.053553 21.053553 20.999243 20.999243 0.2771859 0.141502 26.387350 26.387350 26.316599 26.316599 0.3279707 0.184454 32.796641 32.796641 32.704414 32.704414 0.3880602 0.240228 40.337675 40.337675 40.217561 40.217561 0.4591590 0.311848 48.977211 48.977211 48.821287 48.821287 0.5432843 0.402118 58.548180 58.548180 58.347121 58.347121 0.6428226 0.512778 68.707829 68.707829 68.451440 68.451440 0.7605980 0.643142 78.912357 78.912357 78.590786 78.590786 0.8999517 0.788390 88.422892 88.422892 88.028697 88.028697 1.0648372 0.938034 96.350314 96.350314 95.881297 95.881297 1.2599324 1.075440 101.739900 101.739900 101.202180 101.202180 1.4907721 1.179460 103.708490 103.708490 103.118760 103.118760 1.7639053 1.228940 101.660040 101.660040 101.045570 101.045570 2.0870809 1.209640 95.552120 95.552120 94.947300 94.947300 2.4694674 1.121646 86.065490 86.065490 85.504667 85.504667 2.9219133 0.982398 74.493556 74.493556 74.002357 74.002357 3.4572544 0.820196 62.338450 62.338450 61.928352 61.928352 4.0906786 0.660526 50.843554 50.843554 50.513291 50.513291 4.8401561 0.516504 40.738835 40.738835 40.480583 40.480583 5.7269500 0.391212 32.271012 32.271012 32.075406 32.075406 6.7762186 0.285370 25.381155 25.381155 25.238470 25.238470 8.0177300 0.200350 19.873650 19.873650 19.773475 19.773475 9.4867060 0.136414 15.518091 15.518091 15.449884 15.449884 11.2248220 0.091306 12.096141 12.096141 12.050488 12.050488 13.2813885 0.060981 9.418557 9.418557 9.388067 9.388067 15.7147508 0.041149 7.328628 7.328628 7.308053 7.308053 18.5939439 0.028276 5.699883 5.699883 5.685745 5.685745 22.0006511 0.019849 4.431782 4.431782 4.421857 4.421857 26.0315214 0.014228 3.445093 3.445093 3.437979 3.437979 30.8009115 0.010390 2.677691 2.677691 2.672496 2.672496 36.4441299 0.007704 2.081017 2.081017 2.077165 2.077165 43.1212761 0.005781 1.617182 1.617182 1.614291 1.614291 Two defects, singlet, R=130 pm # Total energies: # Neutral -376.76191271 # Cation -377.70687213 # VDE (eV): -25.71 dmax (Bohr) 2.00 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.052898 10.130987 10.130987 10.104538 10.104538 0.1673320 0.068510 12.896529 12.896529 12.862274 12.862274 0.1979899 0.088864 16.353498 16.353498 16.309066 16.309066 0.2342648 0.115436 20.632025 20.632025 20.574307 20.574307 0.2771859 0.150132 25.859510 25.859510 25.784444 25.784444 0.3279707 0.195350 32.141685 32.141685 32.044010 32.044010 0.3880602 0.253954 39.534531 39.534531 39.407554 39.407554 0.4591590 0.329126 48.007207 48.007207 47.842644 47.842644 0.5432843 0.423930 57.399405 57.399405 57.187440 57.187440 0.6428226 0.540510 67.381832 67.381832 67.111577 67.111577 0.7605980 0.678836 77.434143 77.434143 77.094725 77.094725 0.8999517 0.835058 86.855484 86.855484 86.437955 86.437955 1.0648372 0.999946 94.814107 94.814107 94.314134 94.314134 1.2599324 1.158158 100.430390 100.430390 99.851311 99.851311 1.4907721 1.289200 102.891290 102.891290 102.246690 102.246690 1.7639053 1.370780 101.614570 101.614570 100.929180 100.929180 2.0870809 1.384230 96.463703 96.463703 95.771588 95.771588 2.4694674 1.321592 87.921485 87.921485 87.260689 87.260689 2.9219133 1.191292 77.061238 77.061238 76.465592 76.465592 3.4572544 1.017720 65.252999 65.252999 64.744139 64.744139 4.0906786 0.832090 53.749312 53.749312 53.333267 53.333267 4.8401561 0.660022 43.391561 43.391561 43.061550 43.061550 5.7269500 0.514786 34.557729 34.557729 34.300336 34.300336 6.7762186 0.398698 27.283795 27.283795 27.084446 27.084446 8.0177300 0.308246 21.423061 21.423061 21.268938 21.268938 9.4867060 0.238374 16.762770 16.762770 16.643583 16.643583 11.2248220 0.184478 13.086741 13.086741 12.994502 12.994502 13.2813885 0.142876 10.201651 10.201651 10.130213 10.130213 15.7147508 0.110730 7.944629 7.944629 7.889264 7.889264 18.5939439 0.085868 6.182707 6.182707 6.139773 6.139773 22.0006511 0.066620 4.809247 4.809247 4.775937 4.775937 26.0315214 0.051706 3.739652 3.739652 3.713799 3.713799 30.8009115 0.040142 2.907259 2.907259 2.887187 2.887187 36.4441299 0.031172 2.259771 2.259771 2.244185 2.244185 43.1212761 0.024209 1.756282 1.756282 1.744177 1.744177 Two defects, singlet, R=140 pm # Total energies: # Neutral -377.75789411 # Cation -378.63735117 # VDE (eV): -23.93 dmax (Bohr) 2.17 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.051871 9.990024 9.990024 9.964088 9.964088 0.1673320 0.066960 12.716861 12.716861 12.683381 12.683381 0.1979899 0.086490 16.125303 16.125303 16.082058 16.082058 0.2342648 0.111764 20.343547 20.343547 20.287665 20.287665 0.2771859 0.144432 25.497058 25.497058 25.424842 25.424842 0.3279707 0.186526 31.689914 31.689914 31.596651 31.596651 0.3880602 0.240438 38.977190 38.977190 38.856971 38.856971 0.4591590 0.308774 47.328590 47.328590 47.174203 47.174203 0.5432843 0.394036 56.586825 56.586825 56.389807 56.389807 0.6428226 0.497994 66.429513 66.429513 66.180516 66.180516 0.7605980 0.620738 76.349159 76.349159 76.038790 76.038790 0.8999517 0.759472 85.666862 85.666862 85.287126 85.287126 1.0648372 0.907320 93.586507 93.586507 93.132847 93.132847 1.2599324 1.052748 99.281396 99.281396 98.755022 98.755022 1.4907721 1.180200 102.001580 102.001580 101.411480 101.411480 1.7639053 1.272220 101.206920 101.206920 100.570810 100.570810 2.0870809 1.312602 96.734451 96.734451 96.078150 96.078150 2.4694674 1.290688 88.949241 88.949241 88.303897 88.303897 2.9219133 1.206056 78.753794 78.753794 78.150766 78.150766 3.4572544 1.071162 67.375831 67.375831 66.840250 66.840250 4.0906786 0.908326 56.018801 56.018801 55.564638 55.564638 4.8401561 0.741646 45.570295 45.570295 45.199472 45.199472 5.7269500 0.589378 36.501070 36.501070 36.206381 36.206381 6.7762186 0.460840 28.934570 28.934570 28.704150 28.704150 8.0177300 0.357642 22.781980 22.781980 22.603159 22.603159 9.4867060 0.276966 17.859454 17.859454 17.720971 17.720971 11.2248220 0.214552 13.960723 13.960723 13.853447 13.853447 13.2813885 0.166358 10.892517 10.892517 10.809338 10.809338 15.7147508 0.129102 8.487826 8.487826 8.423275 8.423275 18.5939439 0.100248 6.608259 6.608259 6.558135 6.558135 22.0006511 0.077869 5.141812 5.141812 5.102877 5.102877 26.0315214 0.060498 3.999104 3.999104 3.968855 3.968855 30.8009115 0.047005 3.109430 3.109430 3.085927 3.085927 36.4441299 0.036523 2.417175 2.417175 2.398913 2.398913 43.1212761 0.028379 1.878759 1.878759 1.864570 1.864570 Two defects, singlet, R=150 pm # Total energies: # Neutral -378.34621774 # Cation -379.16210819 # VDE (eV): -22.20 dmax (Bohr) 2.36 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.051423 9.898602 9.898602 9.872891 9.872891 0.1673320 0.066188 12.600259 12.600259 12.567165 12.567165 0.1979899 0.085168 15.977070 15.977070 15.934486 15.934486 0.2342648 0.109526 20.155912 20.155912 20.101149 20.101149 0.2771859 0.140700 25.260887 25.260887 25.190537 25.190537 0.3279707 0.180406 31.394814 31.394814 31.304611 31.304611 0.3880602 0.230614 38.611876 38.611876 38.496569 38.496569 0.4591590 0.293408 46.881639 46.881639 46.734935 46.734935 0.5432843 0.370706 56.047967 56.047967 55.862614 55.862614 0.6428226 0.463784 65.791686 65.791686 65.559794 65.559794 0.7605980 0.572570 75.611654 75.611654 75.325369 75.325369 0.8999517 0.694734 84.840276 84.840276 84.492909 84.492909 1.0648372 0.824872 92.700966 92.700966 92.288530 92.288530 1.2599324 0.954164 98.399404 98.399404 97.922322 97.922322 1.4907721 1.071040 101.232180 101.232180 100.696660 100.696660 1.7639053 1.162860 100.705990 100.705990 100.124560 100.124560 2.0870809 1.217716 96.670278 96.670278 96.061420 96.061420 2.4694674 1.226194 89.435357 89.435357 88.822260 88.822260 2.9219133 1.183462 79.788644 79.788644 79.196913 79.196913 3.4572544 1.092378 68.834242 68.834242 68.288053 68.288053 4.0906786 0.964548 57.702283 57.702283 57.220009 57.220009 4.8401561 0.817286 47.280387 47.280387 46.871744 46.871744 5.7269500 0.668498 38.091952 38.091952 37.757703 37.757703 6.7762186 0.532220 30.327620 30.327620 30.061510 30.061510 8.0177300 0.416258 23.953106 23.953106 23.744977 23.744977 9.4867060 0.322456 18.817987 18.817987 18.656759 18.656759 11.2248220 0.248834 14.731727 14.731727 14.607310 14.607310 13.2813885 0.191908 11.505712 11.505712 11.409758 11.409758 15.7147508 0.148127 8.971907 8.971907 8.897844 8.897844 18.5939439 0.114479 6.988528 6.988528 6.931289 6.931289 22.0006511 0.088583 5.439535 5.439535 5.395244 5.395244 26.0315214 0.068616 4.231667 4.231667 4.197360 4.197360 30.8009115 0.053193 3.290807 3.290807 3.264211 3.264211 36.4441299 0.041262 2.558476 2.558476 2.537845 2.537845 43.1212761 0.032021 1.988753 1.988753 1.972743 1.972743 Two defects, singlet, R=160 pm # Total energies: # Neutral -378.70338446 # Cation -379.45111960 # VDE (eV): -20.35 dmax (Bohr) 2.59 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.050871 9.841771 9.841771 9.816335 9.816335 0.1673320 0.065320 12.527730 12.527730 12.495070 12.495070 0.1979899 0.083790 15.884786 15.884786 15.842891 15.842891 0.2342648 0.107322 20.038959 20.038959 19.985298 19.985298 0.2771859 0.137170 25.113434 25.113434 25.044849 25.044849 0.3279707 0.174792 31.210137 31.210137 31.122741 31.122741 0.3880602 0.221794 38.382506 38.382506 38.271609 38.271609 0.4591590 0.279796 46.599709 46.599709 46.459811 46.459811 0.5432843 0.350198 55.705823 55.705823 55.530724 55.530724 0.6428226 0.433784 65.382844 65.382844 65.165952 65.165952 0.7605980 0.530184 75.132257 75.132257 74.867165 74.867165 0.8999517 0.637250 84.291472 84.291472 83.972847 83.972847 1.0648372 0.750460 92.093216 92.093216 91.717986 91.717986 1.2599324 0.862812 97.760546 97.760546 97.329140 97.329140 1.4907721 0.965580 100.619730 100.619730 100.136940 100.136940 1.7639053 1.049928 100.216680 100.216680 99.691716 99.691716 2.0870809 1.108432 96.429569 96.429569 95.875353 95.875353 2.4694674 1.134914 89.556280 89.556280 88.988823 88.988823 2.9219133 1.123892 80.318825 80.318825 79.756879 79.756879 3.4572544 1.072280 69.728730 69.728730 69.192590 69.192590 4.0906786 0.982496 58.841636 58.841636 58.350388 58.350388 4.8401561 0.863492 48.518676 48.518676 48.086930 48.086930 5.7269500 0.728896 39.302810 39.302810 38.938362 38.938362 6.7762186 0.593618 31.427698 31.427698 31.130889 31.130889 8.0177300 0.469936 24.902680 24.902680 24.667712 24.667712 9.4867060 0.364884 19.609446 19.609446 19.427004 19.427004 11.2248220 0.280208 15.376079 15.376079 15.235975 15.235975 13.2813885 0.214188 12.022208 12.022208 11.915114 11.915114 15.7147508 0.163633 9.381705 9.381705 9.299888 9.299888 18.5939439 0.125215 7.311485 7.311485 7.248878 7.248878 22.0006511 0.096055 5.692918 5.692918 5.644890 5.644890 26.0315214 0.073878 4.429866 4.429866 4.392927 4.392927 30.8009115 0.056953 3.445524 3.445524 3.417048 3.417048 36.4441299 0.043990 2.679082 2.679082 2.657087 2.657087 43.1212761 0.034030 2.082677 2.082677 2.065662 2.065662 Two defects, singlet, R=170 pm # Total energies: # Neutral -378.92778381 # Cation -379.60404853 # VDE (eV): -18.40 dmax (Bohr) 2.88 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.048794 9.807453 9.807453 9.783055 9.783055 0.1673320 0.062558 12.483915 12.483915 12.452636 12.452636 0.1979899 0.080080 15.829003 15.829003 15.788963 15.788963 0.2342648 0.102300 19.968204 19.968204 19.917054 19.917054 0.2771859 0.130320 25.024120 25.024120 24.958960 24.958960 0.3279707 0.165386 31.098079 31.098079 31.015386 31.015386 0.3880602 0.208836 38.242975 38.242975 38.138557 38.138557 0.4591590 0.261968 46.427566 46.427566 46.296582 46.296582 0.5432843 0.325832 55.495770 55.495770 55.332854 55.332854 0.6428226 0.400936 65.129812 65.129812 64.929344 64.929344 0.7605980 0.486818 74.831970 74.831970 74.588561 74.588561 0.8999517 0.581608 83.941383 83.941383 83.650579 83.650579 1.0648372 0.681608 91.694434 91.694434 91.353630 91.353630 1.2599324 0.781210 97.322166 97.322166 96.931561 96.931561 1.4907721 0.873540 100.167270 100.167270 99.730500 99.730500 1.7639053 0.952012 99.802822 99.802822 99.326816 99.326816 2.0870809 1.011854 96.136546 96.136546 95.630619 95.630619 2.4694674 1.049562 89.476059 89.476059 88.951278 88.951278 2.9219133 1.060654 80.514672 80.514672 79.984345 79.984345 3.4572544 1.039394 70.203731 70.203731 69.684034 69.684034 4.0906786 0.982222 59.536995 59.536995 59.045884 59.045884 4.8401561 0.891302 49.340025 49.340025 48.894374 48.894374 5.7269500 0.775272 40.154310 40.154310 39.766674 39.766674 6.7762186 0.647360 32.235568 32.235568 31.911888 31.911888 8.0177300 0.521620 25.622863 25.622863 25.362053 25.362053 9.4867060 0.408862 20.223924 20.223924 20.019493 20.019493 11.2248220 0.314606 15.884654 15.884654 15.727351 15.727351 13.2813885 0.239620 12.434485 12.434485 12.314675 12.314675 15.7147508 0.181812 9.711291 9.711291 9.620385 9.620385 18.5939439 0.137998 7.572531 7.572531 7.503532 7.503532 22.0006511 0.105017 5.898406 5.898406 5.845898 5.845898 26.0315214 0.080197 4.590957 4.590957 4.550859 4.550859 30.8009115 0.061459 3.571461 3.571461 3.540732 3.540732 36.4441299 0.047248 2.777351 2.777351 2.753727 2.753727 43.1212761 0.036417 2.159259 2.159259 2.141051 2.141051 Two defects, singlet, R=180 pm # Total energies: # Neutral -379.07276170 # Cation -379.68090237 # VDE (eV): -16.55 dmax (Bohr) 3.25 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.045112 9.787126 9.787126 9.764570 9.764570 0.1673320 0.057788 12.457958 12.457958 12.429064 12.429064 0.1979899 0.073898 15.795949 15.795949 15.759000 15.759000 0.2342648 0.094278 19.926263 19.926263 19.879124 19.879124 0.2771859 0.119896 24.971143 24.971143 24.911195 24.911195 0.3279707 0.151850 31.031547 31.031547 30.955622 30.955622 0.3880602 0.191288 38.160004 38.160004 38.064360 38.064360 0.4591590 0.239320 46.324954 46.324954 46.205294 46.205294 0.5432843 0.296840 55.370085 55.370085 55.221665 55.221665 0.6428226 0.364296 64.977505 64.977505 64.795357 64.795357 0.7605980 0.441388 74.649516 74.649516 74.428822 74.428822 0.8999517 0.526732 83.725503 83.725503 83.462137 83.462137 1.0648372 0.617558 91.442743 91.442743 91.133964 91.133964 1.2599324 0.709570 97.035161 97.035161 96.680376 96.680376 1.4907721 0.797306 99.853262 99.853262 99.454609 99.454609 1.7639053 0.875344 99.486397 99.486397 99.048725 99.048725 2.0870809 0.939794 95.865467 95.865467 95.395570 95.395570 2.4694674 0.988224 89.315304 89.315304 88.821192 88.821192 2.9219133 1.017046 80.522915 80.522915 80.014392 80.014392 3.4572544 1.019760 70.406051 70.406051 69.896171 69.896171 4.0906786 0.989476 59.913802 59.913802 59.419064 59.419064 4.8401561 0.923636 49.838014 49.838014 49.376196 49.376196 5.7269500 0.826578 40.708586 40.708586 40.295297 40.295297 6.7762186 0.709004 32.788890 32.788890 32.434388 32.434388 8.0177300 0.584914 26.135328 26.135328 25.842871 25.842871 9.4867060 0.467240 20.673970 20.673970 20.440350 20.440350 11.2248220 0.364522 16.265231 16.265231 16.082970 16.082970 13.2813885 0.280158 12.747887 12.747887 12.607808 12.607808 15.7147508 0.213673 9.964675 9.964675 9.857839 9.857839 18.5939439 0.162583 7.774834 7.774834 7.693542 7.693542 22.0006511 0.123823 6.058552 6.058552 5.996640 5.996640 26.0315214 0.094546 4.716999 4.716999 4.669726 4.669726 30.8009115 0.072417 3.670271 3.670271 3.634063 3.634063 36.4441299 0.055636 2.854605 2.854605 2.826787 2.826787 43.1212761 0.042856 2.219546 2.219546 2.198118 2.198118 Two defects, singlet, R=190 pm # Total energies: # Neutral -379.16926166 # Cation -379.71716086 # VDE (eV): -14.91 dmax (Bohr) 3.66 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.040608 9.775264 9.775264 9.754960 9.754960 0.1673320 0.052002 12.442811 12.442811 12.416810 12.416810 0.1979899 0.066472 15.776659 15.776659 15.743423 15.743423 0.2342648 0.084760 19.901783 19.901783 19.859403 19.859403 0.2771859 0.107732 24.940215 24.940215 24.886349 24.886349 0.3279707 0.136354 30.992686 30.992686 30.924509 30.924509 0.3880602 0.171652 38.111494 38.111494 38.025668 38.025668 0.4591590 0.214634 46.264860 46.264860 46.157543 46.157543 0.5432843 0.266144 55.296262 55.296262 55.163190 55.163190 0.6428226 0.326706 64.887606 64.887606 64.724253 64.724253 0.7605980 0.396294 74.540959 74.540959 74.342812 74.342812 0.8999517 0.474104 83.595411 83.595411 83.358359 83.358359 1.0648372 0.558314 91.287999 91.287999 91.008842 91.008842 1.2599324 0.645886 96.853126 96.853126 96.530183 96.530183 1.4907721 0.732642 99.644313 99.644313 99.277992 99.277992 1.7639053 0.813972 99.259495 99.259495 98.852509 98.852509 2.0870809 0.886082 95.645117 95.645117 95.202076 95.202076 2.4694674 0.946412 89.142583 89.142583 88.669377 88.669377 2.9219133 0.991596 80.443526 80.443526 79.947728 79.947728 3.4572544 1.015028 70.450405 70.450405 69.942891 69.942891 4.0906786 1.008118 60.083653 60.083653 59.579594 59.579594 4.8401561 0.965054 50.108179 50.108179 49.625652 49.625652 5.7269500 0.886638 41.039542 41.039542 40.596223 40.596223 6.7762186 0.780920 33.140608 33.140608 32.750148 32.750148 8.0177300 0.660930 26.476152 26.476152 26.145687 26.145687 9.4867060 0.540544 20.983659 20.983659 20.713387 20.713387 11.2248220 0.430508 16.533982 16.533982 16.318728 16.318728 13.2813885 0.336650 12.973557 12.973557 12.805232 12.805232 15.7147508 0.260372 10.149793 10.149793 10.019607 10.019607 18.5939439 0.200296 7.924214 7.924214 7.824066 7.824066 22.0006511 0.153826 6.177722 6.177722 6.100809 6.100809 26.0315214 0.118195 4.811317 4.811317 4.752219 4.752219 30.8009115 0.090952 3.744509 3.744509 3.699034 3.699034 36.4441299 0.070113 2.912814 2.912814 2.877757 2.877757 43.1212761 0.054142 2.265065 2.265065 2.237994 2.237994 Two defects, singlet, R=200 pm # Total energies: # Neutral -379.23605221 # Cation -379.73285674 # VDE (eV): -13.52 dmax (Bohr) 4.07 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.035984 9.768338 9.768338 9.750346 9.750346 0.1673320 0.046080 12.433967 12.433967 12.410927 12.410927 0.1979899 0.058902 15.765396 15.765396 15.735945 15.735945 0.2342648 0.075110 19.887488 19.887488 19.849933 19.849933 0.2771859 0.095474 24.922151 24.922151 24.874414 24.874414 0.3279707 0.120864 30.969980 30.969980 30.909548 30.909548 0.3880602 0.152218 38.083133 38.083133 38.007024 38.007024 0.4591590 0.190472 46.229683 46.229683 46.134447 46.134447 0.5432843 0.236478 55.252959 55.252959 55.134720 55.134720 0.6428226 0.290876 64.834684 64.834684 64.689246 64.689246 0.7605980 0.353936 74.476664 74.476664 74.299696 74.299696 0.8999517 0.425408 83.517580 83.517580 83.304876 83.304876 1.0648372 0.504328 91.193898 91.193898 90.941734 90.941734 1.2599324 0.588798 96.739575 96.739575 96.445176 96.445176 1.4907721 0.675846 99.508823 99.508823 99.170900 99.170900 1.7639053 0.761668 99.103517 99.103517 98.722683 98.722683 2.0870809 0.842476 95.479374 95.479374 95.058136 95.058136 2.4694674 0.915114 88.990566 88.990566 88.533009 88.533009 2.9219133 0.975860 80.336912 80.336912 79.848982 79.848982 3.4572544 1.018036 70.416361 70.416361 69.907343 69.907343 4.0906786 1.032186 60.132995 60.132995 59.616902 59.616902 4.8401561 1.010232 50.232582 50.232582 49.727466 49.727466 5.7269500 0.950022 41.217571 41.217571 40.742560 40.742560 6.7762186 0.857030 33.346678 33.346678 32.918163 32.918163 8.0177300 0.742898 26.687489 26.687489 26.316040 26.316040 9.4867060 0.621700 21.183724 21.183724 20.872874 20.872874 11.2248220 0.505736 16.713005 16.713005 16.460137 16.460137 13.2813885 0.402946 13.127394 13.127394 12.925921 12.925921 15.7147508 0.316650 10.278188 10.278188 10.119863 10.119863 18.5939439 0.246797 8.029160 8.029160 7.905761 7.905761 22.0006511 0.191528 6.262238 6.262238 6.166474 6.166474 26.0315214 0.148365 4.878670 4.878670 4.804488 4.804488 30.8009115 0.114878 3.797789 3.797789 3.740350 3.740350 36.4441299 0.088971 2.954741 2.954741 2.910256 2.910256 43.1212761 0.068941 2.297937 2.297937 2.263467 2.263467 Two defects, singlet, R=210 pm # Total energies: # Neutral -379.28437592 # Cation -379.73873815 # VDE (eV): -12.36 dmax (Bohr) 4.43 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.031660 9.764181 9.764181 9.748350 9.748350 0.1673320 0.040550 12.428658 12.428658 12.408383 12.408383 0.1979899 0.051846 15.758634 15.758634 15.732711 15.732711 0.2342648 0.066136 19.878905 19.878905 19.845837 19.845837 0.2771859 0.084110 24.911303 24.911303 24.869248 24.869248 0.3279707 0.106556 30.956338 30.956338 30.903060 30.903060 0.3880602 0.134340 38.066079 38.066079 37.998909 37.998909 0.4591590 0.168358 46.208505 46.208505 46.124326 46.124326 0.5432843 0.209476 55.226836 55.226836 55.122098 55.122098 0.6428226 0.258446 64.802658 64.802658 64.673435 64.673435 0.7605980 0.315808 74.437575 74.437575 74.279671 74.279671 0.8999517 0.381780 83.469927 83.469927 83.279037 83.279037 1.0648372 0.456116 91.135654 91.135654 90.907596 90.907596 1.2599324 0.537886 96.668073 96.668073 96.399130 96.399130 1.4907721 0.625212 99.421170 99.421170 99.108564 99.108564 1.7639053 0.715144 98.998295 98.998295 98.640723 98.640723 2.0870809 0.804078 95.360151 95.360151 94.958112 94.958112 2.4694674 0.888310 88.869514 88.869514 88.425359 88.425359 2.9219133 0.963498 80.234108 80.234108 79.752359 79.752359 3.4572544 1.022724 70.352688 70.352688 69.841326 69.841326 4.0906786 1.056030 60.121223 60.121223 59.593208 59.593208 4.8401561 1.053712 50.273111 50.273111 49.746255 49.746255 5.7269500 1.011122 41.300468 41.300468 40.794907 40.794907 6.7762186 0.931286 33.456922 33.456922 32.991279 32.991279 8.0177300 0.824260 26.809877 26.809877 26.397747 26.397747 9.4867060 0.703860 21.305886 21.305886 20.953956 20.953956 11.2248220 0.583442 16.826546 16.826546 16.534825 16.534825 13.2813885 0.472738 13.227727 13.227727 12.991358 12.991358 15.7147508 0.376898 10.363680 10.363680 10.175231 10.175231 18.5939439 0.297287 8.100116 8.100116 7.951473 7.951473 22.0006511 0.232936 6.320029 6.320029 6.203560 6.203560 26.0315214 0.181800 4.925104 4.925104 4.834205 4.834205 30.8009115 0.141577 3.834741 3.834741 3.763952 3.763952 36.4441299 0.110122 2.983945 2.983945 2.928884 2.928884 43.1212761 0.085603 2.320905 2.320905 2.278103 2.278103 Two defects, singlet, R=220 pm # Total energies: # Neutral -379.32082330 # Cation -379.74028901 # VDE (eV): -11.41 dmax (Bohr) 4.81 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.027830 9.761580 9.761580 9.747665 9.747665 0.1673320 0.035656 12.425337 12.425337 12.407509 12.407509 0.1979899 0.045606 15.754403 15.754403 15.731600 15.731600 0.2342648 0.058206 19.873533 19.873533 19.844430 19.844430 0.2771859 0.074082 24.904511 24.904511 24.867470 24.867470 0.3279707 0.093952 30.947794 30.947794 30.900818 30.900818 0.3880602 0.118620 38.055394 38.055394 37.996084 37.996084 0.4591590 0.148950 46.195229 46.195229 46.120754 46.120754 0.5432843 0.185826 55.210450 55.210450 55.117537 55.117537 0.6428226 0.230094 64.782552 64.782552 64.667505 64.667505 0.7605980 0.282504 74.412992 74.412992 74.271740 74.271740 0.8999517 0.343650 83.439870 83.439870 83.268045 83.268045 1.0648372 0.413858 91.098731 91.098731 90.891802 90.891802 1.2599324 0.492988 96.622350 96.622350 96.375856 96.375856 1.4907721 0.580084 99.364247 99.364247 99.074205 99.074205 1.7639053 0.673060 98.928119 98.928119 98.591589 98.591589 2.0870809 0.768704 95.277097 95.277097 94.892745 94.892745 2.4694674 0.863026 88.779214 88.779214 88.347701 88.347701 2.9219133 0.951082 80.148377 80.148377 79.672836 79.672836 3.4572544 1.025598 70.286115 70.286115 69.773316 69.773316 4.0906786 1.076236 60.085192 60.085192 59.547074 59.547074 4.8401561 1.092074 50.271682 50.271682 49.725645 49.725645 5.7269500 1.066336 41.330307 41.330307 40.797139 40.797139 6.7762186 0.999754 33.510000 33.510000 33.010123 33.010123 8.0177300 0.900686 26.876635 26.876635 26.426292 26.426292 9.4867060 0.782418 21.377591 21.377591 20.986382 20.986382 11.2248220 0.658972 16.896540 16.896540 16.567054 16.567054 13.2813885 0.541574 13.291761 13.291761 13.020974 13.020974 15.7147508 0.437066 10.419629 10.419629 10.201096 10.201096 18.5939439 0.348233 8.147410 8.147410 7.973293 7.973293 22.0006511 0.275060 6.359062 6.359062 6.221532 6.221532 26.0315214 0.216029 4.956772 4.956772 4.848758 4.848758 30.8009115 0.169041 3.860118 3.860118 3.775598 3.775598 36.4441299 0.131958 3.004103 3.004103 2.938124 2.938124 43.1212761 0.102851 2.336816 2.336816 2.285391 2.285391 Two defects, singlet, R=230 pm # Total energies: # Neutral -379.34923435 # Cation -379.74015263 # VDE (eV): -10.64 dmax (Bohr) 5.12 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.024550 9.759811 9.759811 9.747536 9.747536 0.1673320 0.031462 12.423076 12.423076 12.407345 12.407345 0.1979899 0.040262 15.751523 15.751523 15.731392 15.731392 0.2342648 0.051422 19.869876 19.869876 19.844165 19.844165 0.2771859 0.065508 24.899886 24.899886 24.867132 24.867132 0.3279707 0.083180 30.941974 30.941974 30.900384 30.900384 0.3880602 0.105192 38.048113 38.048113 37.995517 37.995517 0.4591590 0.132382 46.186179 46.186179 46.119988 46.119988 0.5432843 0.165638 55.199278 55.199278 55.116459 55.116459 0.6428226 0.205880 64.768849 64.768849 64.665909 64.665909 0.7605980 0.254026 74.396268 74.396268 74.269255 74.269255 0.8999517 0.310948 83.419488 83.419488 83.264014 83.264014 1.0648372 0.377412 91.073799 91.073799 90.885093 90.885093 1.2599324 0.453886 96.591593 96.591593 96.364650 96.364650 1.4907721 0.540188 99.325973 99.325973 99.055879 99.055879 1.7639053 0.635024 98.880558 98.880558 98.563046 98.563046 2.0870809 0.735720 95.219538 95.219538 94.851678 94.851678 2.4694674 0.838284 88.713918 88.713918 88.294776 88.294776 2.9219133 0.937358 80.081887 80.081887 79.613208 79.613208 3.4572544 1.025294 70.227971 70.227971 69.715324 69.715324 4.0906786 1.091416 60.044297 60.044297 59.498589 59.498589 4.8401561 1.123866 50.252999 50.252999 49.691066 49.691066 5.7269500 1.114048 41.333871 41.333871 40.776847 40.776847 6.7762186 1.060538 33.532026 33.532026 33.001757 33.001757 8.0177300 0.969984 26.911402 26.911402 26.426410 26.426410 9.4867060 0.854914 21.419123 21.419123 20.991666 20.991666 11.2248220 0.729736 16.939756 16.939756 16.574888 16.574888 13.2813885 0.606898 13.333018 13.333018 13.029569 13.029569 15.7147508 0.494768 10.456764 10.456764 10.209380 10.209380 18.5939439 0.397502 8.179471 8.179471 7.980720 7.980720 22.0006511 0.316068 6.385929 6.385929 6.227895 6.227895 26.0315214 0.249518 4.978808 4.978808 4.854049 4.854049 30.8009115 0.196013 3.877916 3.877916 3.779909 3.779909 36.4441299 0.153463 3.018320 3.018320 2.941588 2.941588 43.1212761 0.119873 2.348083 2.348083 2.288147 2.288147 Two defects, singlet, R=240 pm # Total energies: # Neutral -379.37189044 # Cation -379.73950869 # VDE (eV): -10.00 dmax (Bohr) 5.41 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.021797 9.758538 9.758538 9.747639 9.747639 0.1673320 0.027946 12.421450 12.421450 12.407477 12.407477 0.1979899 0.035782 15.749451 15.749451 15.731560 15.731560 0.2342648 0.045730 19.867243 19.867243 19.844378 19.844378 0.2771859 0.058314 24.896554 24.896554 24.867397 24.867397 0.3279707 0.074142 30.937779 30.937779 30.900708 30.900708 0.3880602 0.093928 38.042863 38.042863 37.995899 37.995899 0.4591590 0.118480 46.179653 46.179653 46.120413 46.120413 0.5432843 0.148688 55.191222 55.191222 55.116878 55.116878 0.6428226 0.185526 64.758972 64.758972 64.666209 64.666209 0.7605980 0.230026 74.384226 74.384226 74.269213 74.269213 0.8999517 0.283276 83.404854 83.404854 83.263216 83.263216 1.0648372 0.346366 91.056003 91.056003 90.882820 90.882820 1.2599324 0.420222 96.569830 96.569830 96.359719 96.359719 1.4907721 0.505282 99.299150 99.299150 99.046509 99.046509 1.7639053 0.600948 98.847418 98.847418 98.546944 98.546944 2.0870809 0.705140 95.179239 95.179239 94.826669 94.826669 2.4694674 0.814094 88.667203 88.667203 88.260156 88.260156 2.9219133 0.922270 80.032234 80.032234 79.571099 79.571099 3.4572544 1.021724 70.181362 70.181362 69.670500 69.670500 4.0906786 1.101484 60.007216 60.007216 59.456474 59.456474 4.8401561 1.148950 50.230048 50.230048 49.655573 49.655573 5.7269500 1.153976 41.326552 41.326552 40.749564 40.749564 6.7762186 1.113150 33.538948 33.538948 32.982373 32.982373 8.0177300 1.031400 26.929276 26.929276 26.413576 26.413576 9.4867060 0.920360 21.443906 21.443906 20.983726 20.983726 11.2248220 0.794576 16.967608 16.967608 16.570320 16.570320 13.2813885 0.667480 13.360906 13.360906 13.027166 13.027166 15.7147508 0.548800 10.482681 10.482681 10.208281 10.208281 18.5939439 0.443989 8.202349 8.202349 7.980354 7.980354 22.0006511 0.354985 6.405402 6.405402 6.227910 6.227910 26.0315214 0.281442 4.994960 4.994960 4.854239 4.854239 30.8009115 0.221809 3.891065 3.891065 3.780161 3.780161 36.4441299 0.174080 3.028883 3.028883 2.941843 2.941843 43.1212761 0.136220 2.356489 2.356489 2.288380 2.288380 Two defects, singlet, R=250 pm # Total energies: # Neutral -379.39021514 # Cation -379.73882428 # VDE (eV): -9.49 dmax (Bohr) 5.70 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.019515 9.757578 9.757578 9.747820 9.747820 0.1673320 0.025028 12.420223 12.420223 12.407709 12.407709 0.1979899 0.032066 15.747888 15.747888 15.731855 15.731855 0.2342648 0.041012 19.865257 19.865257 19.844751 19.844751 0.2771859 0.052348 24.894042 24.894042 24.867868 24.867868 0.3279707 0.066648 30.934618 30.934618 30.901294 30.901294 0.3880602 0.084582 38.038908 38.038908 37.996617 37.996617 0.4591590 0.106934 46.174739 46.174739 46.121272 46.121272 0.5432843 0.134598 55.185166 55.185166 55.117867 55.117867 0.6428226 0.168570 64.751565 64.751565 64.667280 64.667280 0.7605980 0.209976 74.375230 74.375230 74.270242 74.270242 0.8999517 0.260050 83.393978 83.393978 83.263953 83.263953 1.0648372 0.320118 91.042870 91.042870 90.882811 90.882811 1.2599324 0.391458 96.553928 96.553928 96.358199 96.358199 1.4907721 0.474978 99.279789 99.279789 99.042300 99.042300 1.7639053 0.570670 98.823777 98.823777 98.538442 98.538442 2.0870809 0.677044 95.150653 95.150653 94.812131 94.812131 2.4694674 0.790708 88.633835 88.633835 88.238481 88.238481 2.9219133 0.906148 79.995907 79.995907 79.542833 79.542833 3.4572544 1.015256 70.145756 70.145756 69.638128 69.638128 4.0906786 1.106826 59.976869 59.976869 59.423456 59.423456 4.8401561 1.167668 50.208778 50.208778 49.624944 49.624944 5.7269500 1.186344 41.316323 41.316323 40.723151 40.723151 6.7762186 1.157632 33.539622 33.539622 32.960806 32.960806 8.0177300 1.084778 26.939044 26.939044 26.396655 26.396655 9.4867060 0.978404 21.460019 21.460019 20.970817 20.970817 11.2248220 0.852992 16.987139 16.987139 16.560643 16.560643 13.2813885 0.722732 13.381343 13.381343 13.019977 13.019977 15.7147508 0.598554 10.502226 10.502226 10.202949 10.202949 18.5939439 0.487112 8.219944 8.219944 7.976388 7.976388 22.0006511 0.391289 6.420587 6.420587 6.224943 6.224943 26.0315214 0.311346 5.007677 5.007677 4.852004 4.852004 30.8009115 0.246047 3.901491 3.901491 3.778467 3.778467 36.4441299 0.193496 3.037301 3.037301 2.940552 2.940552 43.1212761 0.151641 2.363211 2.363211 2.287391 2.287391 Two defects, singlet, R=260 pm # Total energies: # Neutral -379.40516164 # Cation -379.73824656 # VDE (eV): -9.06 dmax (Bohr) 5.94 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.017636 9.756805 9.756805 9.747988 9.747988 0.1673320 0.022630 12.419237 12.419237 12.407922 12.407922 0.1979899 0.029006 15.746630 15.746630 15.732127 15.732127 0.2342648 0.037126 19.863659 19.863659 19.845096 19.845096 0.2771859 0.047434 24.892020 24.892020 24.868303 24.868303 0.3279707 0.060470 30.932072 30.932072 30.901837 30.901837 0.3880602 0.076874 38.035723 38.035723 37.997286 37.997286 0.4591590 0.097406 46.170783 46.170783 46.122080 46.122080 0.5432843 0.122950 55.180291 55.180291 55.118816 55.118816 0.6428226 0.154526 64.745609 64.745609 64.668346 64.668346 0.7605980 0.193314 74.368014 74.368014 74.271357 74.271357 0.8999517 0.240654 83.385299 83.385299 83.264972 83.264972 1.0648372 0.298042 91.032476 91.032476 90.883455 90.883455 1.2599324 0.367010 96.541494 96.541494 96.357989 96.357989 1.4907721 0.448824 99.264888 99.264888 99.040476 99.040476 1.7639053 0.543964 98.805912 98.805912 98.533930 98.533930 2.0870809 0.651476 95.129398 95.129398 94.803660 94.803660 2.4694674 0.768414 88.609210 88.609210 88.225003 88.225003 2.9219133 0.889454 79.968919 79.968919 79.524192 79.524192 3.4572544 1.006456 70.118691 70.118691 69.615463 69.615463 4.0906786 1.108066 59.952866 59.952866 59.398833 59.398833 4.8401561 1.180650 50.190841 50.190841 49.600516 49.600516 5.7269500 1.211704 41.306401 41.306401 40.700549 40.700549 6.7762186 1.194402 33.538174 33.538174 32.940973 32.940973 8.0177300 1.130364 26.945126 26.945126 26.379944 26.379944 9.4867060 1.029124 21.471724 21.471724 20.957162 20.957162 11.2248220 0.904920 17.002188 17.002188 16.549728 16.549728 13.2813885 0.772500 13.397629 13.397629 13.011379 13.011379 15.7147508 0.643824 10.518149 10.518149 10.196237 10.196237 18.5939439 0.526649 8.234497 8.234497 7.971173 7.971173 22.0006511 0.424765 6.433282 6.433282 6.220899 6.220899 26.0315214 0.339037 5.018390 5.018390 4.848871 4.848871 30.8009115 0.268563 3.910321 3.910321 3.776039 3.776039 36.4441299 0.211574 3.044457 3.044457 2.938670 2.938670 43.1212761 0.166022 2.368942 2.368942 2.285931 2.285931 Two defects, singlet, R=270 pm # Total energies: # Neutral -379.41741518 # Cation -379.73779600 # VDE (eV): -8.72 dmax (Bohr) 6.14 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.016094 9.756181 9.756181 9.748134 9.748134 0.1673320 0.020658 12.418438 12.418438 12.408109 12.408109 0.1979899 0.026494 15.745612 15.745612 15.732365 15.732365 0.2342648 0.033936 19.862366 19.862366 19.845398 19.845398 0.2771859 0.043402 24.890383 24.890383 24.868682 24.868682 0.3279707 0.055394 30.930009 30.930009 30.902312 30.902312 0.3880602 0.070538 38.033140 38.033140 37.997871 37.997871 0.4591590 0.089564 46.167571 46.167571 46.122789 46.122789 0.5432843 0.113348 55.176328 55.176328 55.119654 55.119654 0.6428226 0.142924 64.740760 64.740760 64.669298 64.669298 0.7605980 0.179502 74.362130 74.362130 74.272379 74.272379 0.8999517 0.224500 83.378217 83.378217 83.265967 83.265967 1.0648372 0.279526 91.024010 91.024010 90.884247 90.884247 1.2599324 0.346292 96.531418 96.531418 96.358272 96.358272 1.4907721 0.426336 99.252933 99.252933 99.039765 99.039765 1.7639053 0.520530 98.791782 98.791782 98.531517 98.531517 2.0870809 0.628392 95.112858 95.112858 94.798662 94.798662 2.4694674 0.747430 88.590292 88.590292 88.216577 88.216577 2.9219133 0.872622 79.948257 79.948257 79.511946 79.511946 3.4572544 0.995918 70.097773 70.097773 69.599814 69.599814 4.0906786 1.105910 59.933893 59.933893 59.380938 59.380938 4.8401561 1.188644 50.176142 50.176142 49.581820 49.581820 5.7269500 1.230776 41.297736 41.297736 40.682348 40.682348 6.7762186 1.224080 33.536257 33.536257 32.924217 32.924217 8.0177300 1.168642 26.949519 26.949519 26.365198 26.365198 9.4867060 1.072860 21.481075 21.481075 20.944645 20.944645 11.2248220 0.950576 17.014681 17.014681 16.539393 16.539393 13.2813885 0.816896 13.411465 13.411465 13.003017 13.003017 15.7147508 0.684652 10.531890 10.531890 10.189564 10.189564 18.5939439 0.562602 8.247198 8.247198 7.965898 7.965898 22.0006511 0.455392 6.444450 6.444450 6.216754 6.216754 26.0315214 0.364487 5.027870 5.027870 4.845627 4.845627 30.8009115 0.289324 3.918168 3.918168 3.773506 3.773506 36.4441299 0.228282 3.050836 3.050836 2.936695 2.936695 43.1212761 0.179337 2.374062 2.374062 2.284393 2.284393 Two defects, singlet, R=280 pm # Total energies: # Neutral -379.42749464 # Cation -379.73745304 # VDE (eV): -8.43 dmax (Bohr) 6.33 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.014831 9.755678 9.755678 9.748263 9.748263 0.1673320 0.019044 12.417796 12.417796 12.408274 12.408274 0.1979899 0.024436 15.744793 15.744793 15.732575 15.732575 0.2342648 0.031320 19.861325 19.861325 19.845665 19.845665 0.2771859 0.040090 24.889065 24.889065 24.869020 24.869020 0.3279707 0.051230 30.928350 30.928350 30.902735 30.902735 0.3880602 0.065332 38.031062 38.031062 37.998396 37.998396 0.4591590 0.083114 46.164988 46.164988 46.123431 46.123431 0.5432843 0.105438 55.173140 55.173140 55.120421 55.120421 0.6428226 0.133340 64.736859 64.736859 64.670189 64.670189 0.7605980 0.168056 74.357395 74.357395 74.273367 74.273367 0.8999517 0.211042 83.372509 83.372509 83.266988 83.266988 1.0648372 0.263990 91.017172 91.017172 90.885177 90.885177 1.2599324 0.328730 96.523270 96.523270 96.358905 96.358905 1.4907721 0.407008 99.243278 99.243278 99.039774 99.039774 1.7639053 0.499990 98.780424 98.780424 98.530429 98.530429 2.0870809 0.607608 95.099671 95.099671 94.795867 94.795867 2.4694674 0.727806 88.575339 88.575339 88.211436 88.211436 2.9219133 0.855916 79.931993 79.931993 79.504035 79.504035 3.4572544 0.984078 70.081234 70.081234 69.589195 69.589195 4.0906786 1.100912 59.918671 59.918671 59.368215 59.368215 4.8401561 1.192280 50.164059 50.164059 49.567919 49.567919 5.7269500 1.244184 41.290331 41.290331 40.668239 40.668239 6.7762186 1.247218 33.534338 33.534338 32.910729 32.910729 8.0177300 1.200060 26.952965 26.952965 26.352935 26.352935 9.4867060 1.109944 21.488921 21.488921 20.933949 20.933949 11.2248220 0.990180 17.025457 17.025457 16.530367 16.530367 13.2813885 0.856060 13.423616 13.423616 12.995586 12.995586 15.7147508 0.721120 10.544115 10.544115 10.183555 10.183555 18.5939439 0.595013 8.258605 8.258605 7.961099 7.961099 22.0006511 0.483192 6.454550 6.454550 6.212954 6.212954 26.0315214 0.387703 5.036487 5.036487 4.842635 4.842635 30.8009115 0.308331 3.925326 3.925326 3.771160 3.771160 36.4441299 0.243620 3.056671 3.056671 2.934861 2.934861 43.1212761 0.191583 2.378753 2.378753 2.282962 2.282962 ============================= Two ISQ, singlet UHF Two defects, singlet, R=120 pm # Total energies: # Neutral -375.12923064 # Cation -376.06985348 # VDE (eV): -25.60 dmax (Bohr) 1.89 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.052616 10.346047 10.333259 10.313345 10.313345 0.1673320 0.067903 13.170286 13.153733 13.128058 13.128058 0.1979899 0.087671 16.700593 16.679130 16.646026 16.646026 0.2342648 0.113220 21.069794 21.041912 20.999243 20.999243 0.2771859 0.146180 26.407838 26.371540 26.316599 26.316599 0.3279707 0.188522 32.822351 32.774999 32.704414 32.704414 0.3880602 0.242504 40.369749 40.307877 40.217561 40.217561 0.4591590 0.310479 49.016970 48.936083 48.821287 48.821287 0.5432843 0.394451 58.597139 58.491554 58.347121 58.347121 0.6428226 0.495362 68.767699 68.630543 68.451440 68.451440 0.7605980 0.612029 78.985005 78.808596 78.590786 78.590786 0.8999517 0.739891 88.510163 88.287122 88.028697 88.028697 1.0648372 0.870019 96.453579 96.179034 95.881297 95.881297 1.2599324 0.989000 101.859190 101.534170 101.202180 101.202180 1.4907721 1.080380 103.841300 103.476600 103.118760 103.118760 1.7639053 1.127860 101.800210 101.418790 101.045570 101.045570 2.0870809 1.120253 95.689888 95.324965 94.947300 94.947300 2.4694674 1.056954 86.189508 85.876780 85.504667 85.504667 2.9219133 0.950598 74.594624 74.360688 74.002357 74.002357 3.4572544 0.822917 62.413135 62.266486 61.928352 61.928352 4.0906786 0.695006 50.895337 50.826251 50.513291 50.513291 4.8401561 0.579767 40.776017 40.764916 40.480583 40.480583 5.7269500 0.481553 32.302601 32.329764 32.075406 32.075406 6.7762186 0.399907 25.413185 25.463662 25.238470 25.238470 8.0177300 0.332592 19.907937 19.971605 19.773475 19.773475 9.4867060 0.276838 15.553423 15.623183 15.449884 15.449884 11.2248220 0.229910 12.130268 12.200618 12.050488 12.050488 13.2813885 0.189712 9.449604 9.516241 9.388067 9.388067 15.7147508 0.155057 7.355581 7.415582 7.308053 7.308053 18.5939439 0.125414 5.722501 5.774402 5.685745 5.685745 22.0006511 0.100463 4.450316 4.493862 4.421857 4.421857 26.0315214 0.079836 3.460033 3.495760 3.437979 3.437979 30.8009115 0.063053 2.689600 2.718445 2.672496 2.672496 36.4441299 0.049569 2.090436 2.113462 2.077165 2.077165 43.1212761 0.038839 1.624593 1.642828 1.614291 1.614291 Two defects, singlet, R=130 pm # Total energies: # Neutral -376.80732942 # Cation -377.70687213 # VDE (eV): -24.48 dmax (Bohr) 1.89 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.062067 10.135553 10.135590 10.104538 10.104538 0.1673320 0.080260 12.902379 12.902429 12.862274 12.862274 0.1979899 0.103897 16.360981 16.361048 16.309066 16.309066 0.2342648 0.134624 20.641573 20.641665 20.574307 20.574307 0.2771859 0.174555 25.871658 25.871785 25.784444 25.784444 0.3279707 0.226312 32.157077 32.157255 32.044010 32.044010 0.3880602 0.292999 39.553930 39.554177 39.407554 39.407554 0.4591590 0.378012 48.031477 48.031823 47.842644 47.842644 0.5432843 0.484546 57.429474 57.429952 57.187440 57.187440 0.6428226 0.614691 67.418597 67.419248 67.111577 67.111577 0.7605980 0.767989 77.478285 77.479154 77.094725 77.094725 0.8999517 0.939563 86.907175 86.908298 86.437955 86.437955 1.0648372 1.118288 94.872581 94.873975 94.314134 94.314134 1.2599324 1.285888 100.493440 100.495070 99.851311 99.851311 1.4907721 1.418190 102.954900 102.956670 102.246690 102.246690 1.7639053 1.489310 101.672990 101.674680 100.929180 100.929180 2.0870809 1.479092 96.510475 96.511793 95.771588 95.771588 2.4694674 1.382212 87.951475 87.952115 87.260689 87.260689 2.9219133 1.214403 77.072876 77.072711 76.465592 76.465592 3.4572544 1.009194 65.249108 65.248364 64.744139 64.744139 4.0906786 0.803905 53.735602 53.734837 53.333267 53.333267 4.8401561 0.624410 43.373843 43.373667 43.061550 43.061550 5.7269500 0.480013 34.539962 34.540723 34.300336 34.300336 6.7762186 0.368527 27.267869 27.269550 27.084446 27.084446 8.0177300 0.283547 21.409545 21.411878 21.268938 21.268938 9.4867060 0.218728 16.751625 16.754269 16.643583 16.643583 11.2248220 0.169076 13.077710 13.080370 12.994502 12.994502 13.2813885 0.130888 10.194420 10.196894 10.130213 10.130213 15.7147508 0.101432 7.938889 7.941071 7.889264 7.889264 18.5939439 0.078665 6.178177 6.180033 6.139773 6.139773 22.0006511 0.061040 4.805689 4.807225 4.775937 4.775937 26.0315214 0.047383 3.736865 3.738115 3.713799 3.713799 30.8009115 0.036791 2.905082 2.906084 2.887187 2.887187 36.4441299 0.028572 2.258072 2.258870 2.244185 2.244185 43.1212761 0.022192 1.754959 1.755588 1.744177 1.744177 Two defects, singlet, R=140 pm # Total energies: # Neutral -377.81057957 # Cation -378.63735117 # VDE (eV): -22.50 dmax (Bohr) 2.04 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.060945 9.994619 9.994502 9.964088 9.964088 0.1673320 0.078604 12.722757 12.722609 12.683381 12.683381 0.1979899 0.101414 16.132858 16.132672 16.082058 16.082058 0.2342648 0.130862 20.353213 20.352979 20.287665 20.287665 0.2771859 0.168820 25.509398 25.509106 25.424842 25.424842 0.3279707 0.217578 31.705620 31.705260 31.596651 31.596651 0.3880602 0.279814 38.997096 38.996660 38.856971 38.856971 0.4591590 0.358432 47.353679 47.353159 47.174203 47.174203 0.5432843 0.456177 56.618197 56.617594 56.389807 56.389807 0.6428226 0.574929 66.468320 66.467641 66.180516 66.180516 0.7605980 0.714577 76.396445 76.395712 76.038790 76.038790 0.8999517 0.871563 85.723281 85.722534 85.287126 85.287126 1.0648372 1.037382 93.651889 93.651187 93.132847 93.132847 1.2599324 1.197722 99.354174 99.353592 98.755022 98.755022 1.4907721 1.333100 102.078220 102.077840 101.411480 101.411480 1.7639053 1.421620 101.281670 101.281570 100.570810 100.570810 2.0870809 1.443809 96.799951 96.800158 96.078150 96.078150 2.4694674 1.389257 88.998276 88.998775 88.303897 88.303897 2.9219133 1.262982 78.781900 78.782614 78.150766 78.150766 3.4572544 1.086929 67.383316 67.384113 66.840250 66.840250 4.0906786 0.892603 56.010579 56.011300 55.564638 55.564638 4.8401561 0.708377 45.553407 45.553914 45.199472 45.199472 5.7269500 0.550801 36.481667 36.481896 36.206381 36.206381 6.7762186 0.424394 28.916363 28.916331 28.704150 28.704150 8.0177300 0.326362 22.766452 22.766228 22.603159 22.603159 9.4867060 0.251320 17.846798 17.846464 17.720971 17.720971 11.2248220 0.193963 13.950616 13.950241 13.853447 13.853447 13.2813885 0.149997 10.884521 10.884152 10.809338 10.809338 15.7147508 0.116173 8.481530 8.481193 8.423275 8.423275 18.5939439 0.090070 6.603316 6.603024 6.558135 6.558135 22.0006511 0.069882 5.137940 5.137696 5.102877 5.102877 26.0315214 0.054244 3.996077 3.995877 3.968855 3.968855 30.8009115 0.042118 3.107067 3.106905 3.085927 3.085927 36.4441299 0.032710 2.415333 2.415204 2.398913 2.398913 43.1212761 0.025407 1.877324 1.877222 1.864570 1.864570 Two defects, singlet, R=150 pm # Total energies: # Neutral -378.40314927 # Cation -379.16210819 # VDE (eV): -20.65 dmax (Bohr) 2.19 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.059590 9.902637 9.902735 9.872891 9.872891 0.1673320 0.076690 12.605448 12.605572 12.567165 12.567165 0.1979899 0.098665 15.983741 15.983896 15.934486 15.934486 0.2342648 0.126863 20.164483 20.164678 20.101149 20.101149 0.2771859 0.162945 25.271889 25.272130 25.190537 25.190537 0.3279707 0.208906 31.408916 31.409212 31.304611 31.304611 0.3880602 0.267042 38.629912 38.630268 38.496569 38.496569 0.4591590 0.339804 46.904627 46.905047 46.734935 46.734935 0.5432843 0.429486 56.077116 56.077598 55.862614 55.862614 0.6428226 0.537667 65.828360 65.828895 65.559794 65.559794 0.7605980 0.664353 75.657262 75.657829 75.325369 75.325369 0.8999517 0.806843 84.896049 84.896612 84.492909 84.492909 1.0648372 0.958544 92.767547 92.768057 92.288530 92.288530 1.2599324 1.108264 98.476257 98.476651 97.922322 97.922322 1.4907721 1.240630 101.316870 101.317080 100.696660 100.696660 1.7639053 1.338090 100.793610 100.793600 100.124560 100.124560 2.0870809 1.383985 96.753523 96.753302 96.061420 96.061420 2.4694674 1.366645 89.505763 89.505402 88.822260 88.822260 2.9219133 1.283940 79.839070 79.838696 79.196913 79.196913 3.4572544 1.146707 68.861546 68.861267 68.288053 68.288053 4.0906786 0.976941 57.708557 57.708402 57.220009 57.220009 4.8401561 0.799978 47.271782 47.271684 46.871744 46.871744 5.7269500 0.635984 38.075769 38.075621 37.757703 37.757703 6.7762186 0.496037 30.309668 30.309389 30.061510 30.061510 8.0177300 0.383007 23.936694 23.936267 23.744977 23.744977 9.4867060 0.294657 18.804357 18.803818 18.656759 18.656759 11.2248220 0.226682 14.720946 14.720356 14.607310 14.607310 13.2813885 0.174652 11.497377 11.496791 11.409758 11.409758 15.7147508 0.134809 8.965519 8.964977 8.897844 8.897844 18.5939439 0.104227 6.983640 6.983164 6.931289 6.931289 22.0006511 0.080689 5.435790 5.435386 5.395244 5.395244 26.0315214 0.062529 4.228791 4.228457 4.197360 4.197360 30.8009115 0.048492 3.288593 3.288321 3.264211 3.264211 36.4441299 0.037626 2.556767 2.556549 2.537845 2.537845 43.1212761 0.029206 1.987432 1.987259 1.972743 1.972743 Two defects, singlet, R=160 pm # Total energies: # Neutral -378.75988604 # Cation -379.45111960 # VDE (eV): -18.81 dmax (Bohr) 2.38 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.057470 9.845088 9.845052 9.816335 9.816335 0.1673320 0.073830 12.532008 12.531962 12.495070 12.495070 0.1979899 0.094768 15.890304 15.890246 15.842891 15.842891 0.2342648 0.121493 20.046081 20.046008 19.985298 19.985298 0.2771859 0.155474 25.122632 25.122540 25.044849 25.044849 0.3279707 0.198440 31.222019 31.221903 31.122741 31.122741 0.3880602 0.252342 38.397852 38.397708 38.271609 38.271609 0.4591590 0.319211 46.619505 46.619328 46.459811 46.459811 0.5432843 0.400918 55.731291 55.731075 55.530724 55.530724 0.6428226 0.498723 65.415442 65.415185 65.165952 65.165952 0.7605980 0.612620 75.173625 75.173325 74.867165 74.867165 0.8999517 0.740492 84.343263 84.342923 83.972847 83.972847 1.0648372 0.877195 92.156770 92.156397 91.717986 91.717986 1.2599324 1.014001 97.836335 97.835946 97.329140 97.329140 1.4907721 1.138950 100.706610 100.706220 100.136940 100.136940 1.7639053 1.238398 100.311090 100.310740 99.691716 99.691716 2.0870809 1.299375 96.525199 96.524882 95.875353 95.875353 2.4694674 1.311428 89.644690 89.644384 88.988823 88.988823 2.9219133 1.268843 80.391481 80.391120 79.756879 79.756879 3.4572544 1.173701 69.779679 69.779202 69.192590 69.192590 4.0906786 1.037719 58.869539 58.868956 58.350388 58.350388 4.8401561 0.879599 48.527019 48.526440 48.086930 48.086930 5.7269500 0.719041 39.298087 39.297678 38.938362 38.938362 6.7762186 0.571469 31.416679 31.416568 31.130889 31.130889 8.0177300 0.445573 24.890389 24.890608 24.667712 24.667712 9.4867060 0.343693 19.598606 19.599095 19.427004 19.427004 11.2248220 0.263938 15.367618 15.368270 15.235975 15.235975 13.2813885 0.202582 12.016050 12.016760 11.915114 11.915114 15.7147508 0.155703 9.377395 9.378084 9.299888 9.299888 18.5939439 0.119909 7.308521 7.309145 7.248878 7.248878 22.0006511 0.092526 5.690884 5.691422 5.644890 5.644890 26.0315214 0.071518 4.428461 4.428911 4.392927 4.392927 30.8009115 0.055353 3.444541 3.444908 3.417048 3.417048 36.4441299 0.042887 2.678382 2.678678 2.657087 2.657087 43.1212761 0.033254 2.082171 2.082407 2.065662 2.065662 Two defects, singlet, R=170 pm # Total energies: # Neutral -378.98098314 # Cation -379.60404853 # VDE (eV): -16.95 dmax (Bohr) 2.62 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.054006 9.810060 9.810057 9.783055 9.783055 0.1673320 0.069294 12.487285 12.487281 12.452636 12.452636 0.1979899 0.088801 15.833366 15.833361 15.788963 15.788963 0.2342648 0.113607 19.973862 19.973853 19.917054 19.917054 0.2771859 0.145003 25.031468 25.031455 24.958960 24.958960 0.3279707 0.184490 31.107641 31.107621 31.015386 31.015386 0.3880602 0.233726 38.255435 38.255405 38.138557 38.138557 0.4591590 0.294416 46.443813 46.443767 46.296582 46.296582 0.5432843 0.368106 55.516941 55.516873 55.332854 55.332854 0.6428226 0.455840 65.157314 65.157214 64.929344 64.929344 0.7605980 0.557665 74.867465 74.867322 74.588561 74.588561 0.8999517 0.672010 83.986683 83.986485 83.650579 83.650579 1.0648372 0.794981 91.751253 91.750988 91.353630 91.353630 1.2599324 0.919884 97.391673 97.391333 96.931561 96.931561 1.4907721 1.037400 100.249410 100.248990 99.730500 99.730500 1.7639053 1.136881 99.895502 99.895011 99.326816 99.326816 2.0870809 1.208148 96.234970 96.234416 95.630619 95.630619 2.4694674 1.242532 89.572853 89.572235 88.951278 88.951278 2.9219133 1.233075 80.601231 80.600534 79.984345 79.984345 3.4572544 1.176224 70.272543 70.271749 69.684034 69.684034 4.0906786 1.075220 59.583929 59.583059 59.045884 59.045884 4.8401561 0.941491 49.365547 49.364692 48.894374 48.894374 5.7269500 0.791804 40.162921 40.162231 39.766674 39.766674 6.7762186 0.643257 32.233709 32.233324 31.911888 31.911888 8.0177300 0.508883 25.616506 25.616483 25.362053 25.362053 9.4867060 0.395551 20.217118 20.217419 20.019493 20.019493 11.2248220 0.304517 15.879347 15.879872 15.727351 15.727351 13.2813885 0.233557 12.431136 12.431771 12.314675 12.314675 15.7147508 0.179099 9.709608 9.710261 9.620385 9.620385 18.5939439 0.137548 7.572001 7.572612 7.503532 7.503532 22.0006511 0.105860 5.898559 5.899096 5.845898 5.845898 26.0315214 0.081641 4.591451 4.591907 4.550859 4.550859 30.8009115 0.063076 3.572081 3.572458 3.540732 3.540732 36.4441299 0.048802 2.777976 2.778281 2.753727 2.753727 43.1212761 0.037801 2.159829 2.160073 2.141051 2.141051 Two defects, singlet, R=180 pm # Total energies: # Neutral -379.12248191 # Cation -379.68090237 # VDE (eV): -15.20 dmax (Bohr) 2.92 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.049452 9.789296 9.789295 9.764570 9.764570 0.1673320 0.063406 12.460768 12.460766 12.429064 12.429064 0.1979899 0.081181 15.799592 15.799589 15.759000 15.759000 0.2342648 0.103739 19.930996 19.930991 19.879124 19.879124 0.2771859 0.132216 24.977307 24.977299 24.911195 24.911195 0.3279707 0.167934 31.039595 31.039583 30.955622 30.955622 0.3880602 0.212331 38.170535 38.170516 38.064360 38.064360 0.4591590 0.266895 46.338756 46.338727 46.205294 46.205294 0.5432843 0.332987 55.388181 55.388136 55.221665 55.221665 0.6428226 0.411584 65.001182 65.001116 64.795357 64.795357 0.7605980 0.502927 74.680334 74.680237 74.428822 74.428822 0.8999517 0.606049 83.765229 83.765094 83.462137 83.462137 1.0648372 0.718233 91.493172 91.492989 91.133964 91.133964 1.2599324 0.834548 97.097769 97.097531 96.680376 96.680376 1.4907721 0.947779 99.928647 99.928350 99.454609 99.454609 1.7639053 1.049267 99.573536 99.573181 99.048725 99.048725 2.0870809 1.130392 95.960971 95.960561 95.395570 95.395570 2.4694674 1.183414 89.413131 89.412667 88.821192 88.821192 2.9219133 1.200902 80.615104 80.614582 80.014392 80.014392 3.4572544 1.176121 70.484525 70.483938 69.896171 69.896171 4.0906786 1.106447 59.972607 59.971968 59.419064 59.419064 4.8401561 0.997154 49.875089 49.874457 49.376196 49.376196 5.7269500 0.861357 40.726234 40.725717 40.295297 40.295297 6.7762186 0.716035 32.792548 32.792263 32.434388 32.434388 8.0177300 0.576824 26.131274 26.131292 25.842871 25.842871 9.4867060 0.454229 20.667308 20.667621 20.440350 20.440350 11.2248220 0.352641 16.259024 16.259557 16.082970 16.082970 13.2813885 0.271784 12.743373 12.744027 12.607808 12.607808 15.7147508 0.208924 9.961958 9.962643 9.857839 9.857839 18.5939439 0.160617 7.773525 7.774177 7.693542 7.693542 22.0006511 0.123645 6.058171 6.058754 5.996640 5.996640 26.0315214 0.095347 4.717149 4.717649 4.669726 4.669726 30.8009115 0.073647 3.670678 3.671094 3.634063 3.634063 36.4441299 0.056966 2.855100 2.855439 2.826787 2.826787 43.1212761 0.044114 2.220039 2.220312 2.198118 2.198118 Two defects, singlet, R=190 pm # Total energies: # Neutral -379.21618277 # Cation -379.71716086 # VDE (eV): -13.63 dmax (Bohr) 3.23 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.044476 9.777200 9.777195 9.754960 9.754960 0.1673320 0.057009 12.445318 12.445311 12.416810 12.416810 0.1979899 0.072966 15.779910 15.779902 15.743423 15.743423 0.2342648 0.093199 19.906008 19.905997 19.859403 19.859403 0.2771859 0.118727 24.945720 24.945705 24.886349 24.886349 0.3279707 0.150716 30.999877 30.999857 30.924509 30.924509 0.3880602 0.190460 38.120911 38.120885 38.025668 38.025668 0.4591590 0.239308 46.277215 46.277179 46.157543 46.157543 0.5432843 0.298538 55.312482 55.312436 55.163190 55.163190 0.6428226 0.369171 64.908869 64.908808 64.724253 64.724253 0.7605980 0.451719 74.568711 74.568632 74.342812 74.342812 0.8999517 0.545833 83.631326 83.631225 83.358359 83.358359 1.0648372 0.649884 91.333848 91.333720 91.008842 91.008842 1.2599324 0.760482 96.910502 96.910346 96.530183 96.530183 1.4907721 0.872191 99.714180 99.713995 99.277992 99.277992 1.7639053 0.977850 99.341540 99.341328 98.852509 98.852509 2.0870809 1.069618 95.737003 95.736767 95.202076 95.202076 2.4694674 1.139831 89.239423 89.239162 88.669377 88.669377 2.9219133 1.180498 80.538121 80.537833 79.947728 79.947728 3.4572544 1.182974 70.534539 70.534217 69.942891 69.942891 4.0906786 1.140773 60.150156 60.149805 59.579594 59.579594 4.8401561 1.054357 50.153005 50.152656 49.625652 49.625652 5.7269500 0.933253 41.062990 41.062709 40.596223 40.596223 6.7762186 0.793388 33.146906 33.146778 32.750148 32.750148 8.0177300 0.651762 26.471524 26.471612 26.145687 26.145687 9.4867060 0.521589 20.974024 20.974339 20.713387 20.713387 11.2248220 0.410073 16.523515 16.524014 16.318728 16.318728 13.2813885 0.319029 12.964442 12.965051 12.805232 12.805232 15.7147508 0.246902 10.142736 10.143380 10.019607 10.019607 18.5939439 0.190717 7.919114 7.919734 7.824066 7.824066 22.0006511 0.147300 6.174179 6.174739 6.100809 6.100809 26.0315214 0.113847 4.808900 4.809385 4.752219 4.752219 30.8009115 0.088075 3.742868 3.743274 3.699034 3.699034 36.4441299 0.068201 2.911691 2.912024 2.877757 2.877757 43.1212761 0.052855 2.264287 2.264556 2.237994 2.237994 Two defects, singlet, R=200 pm # Total energies: # Neutral -379.28079492 # Cation -379.73285674 # VDE (eV): -12.30 dmax (Bohr) 3.56 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.039621 9.770159 9.770153 9.750346 9.750346 0.1673320 0.050786 12.436324 12.436316 12.410927 12.410927 0.1979899 0.065002 15.768451 15.768441 15.735945 15.735945 0.2342648 0.083033 19.891456 19.891443 19.849933 19.849933 0.2771859 0.105788 24.927316 24.927300 24.874414 24.874414 0.3279707 0.134322 30.976719 30.976699 30.909548 30.909548 0.3880602 0.169820 38.091947 38.091921 38.007024 38.007024 0.4591590 0.213537 46.241232 46.241199 46.134447 46.134447 0.5432843 0.266725 55.268103 55.268062 55.134720 55.134720 0.6428226 0.330493 64.854518 64.854467 64.689246 64.689246 0.7605980 0.405628 74.502541 74.502479 74.299696 74.299696 0.8999517 0.492345 83.551086 83.551011 83.304876 83.304876 1.0648372 0.589956 91.236757 91.236667 90.941734 90.941734 1.2599324 0.696392 96.793424 96.793320 96.445176 96.445176 1.4907721 0.807768 99.574843 99.574725 99.170900 99.170900 1.7639053 0.918237 99.181866 99.181737 98.722683 98.722683 2.0870809 1.020546 95.568478 95.568340 95.058136 95.058136 2.4694674 1.106766 89.086464 89.086320 88.533009 88.533009 2.9219133 1.168129 80.433123 80.432970 79.848982 79.848982 3.4572544 1.194605 70.504728 70.504563 69.907343 69.907343 4.0906786 1.177025 60.205503 60.205326 59.616902 59.616902 4.8401561 1.112083 50.283595 50.283420 49.727466 49.727466 5.7269500 1.005934 41.245596 41.245458 40.742560 40.742560 6.7762186 0.872973 33.354673 33.354626 32.918163 32.918163 8.0177300 0.730765 26.681377 26.681468 26.316040 26.316040 9.4867060 0.594528 21.170014 21.170262 20.872874 20.872874 11.2248220 0.473908 16.696899 16.697283 16.460137 16.460137 13.2813885 0.372800 13.112085 13.112557 12.925921 12.925921 15.7147508 0.291009 10.265115 10.265620 10.119863 10.119863 18.5939439 0.226253 8.018641 8.019134 7.905761 7.905761 22.0006511 0.175591 6.254044 6.254495 6.166474 6.166474 26.0315214 0.136193 4.872387 4.872781 4.804488 4.804488 30.8009115 0.105634 3.793001 3.793333 3.740350 3.740350 36.4441299 0.081950 2.951093 2.951368 2.910256 2.910256 43.1212761 0.063594 2.295153 2.295376 2.263467 2.263467 Two defects, singlet, R=210 pm # Total energies: # Neutral -379.32739247 # Cation -379.73873815 # VDE (eV): -11.19 dmax (Bohr) 3.85 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.035195 9.765950 9.765945 9.748350 9.748350 0.1673320 0.045121 12.430947 12.430940 12.408383 12.408383 0.1979899 0.057766 15.761598 15.761590 15.732711 15.732711 0.2342648 0.073815 19.882750 19.882739 19.845837 19.845837 0.2771859 0.094091 24.916300 24.916287 24.869248 24.869248 0.3279707 0.119559 30.962848 30.962831 30.903060 30.903060 0.3880602 0.151313 38.074576 38.074555 37.998909 37.998909 0.4591590 0.190548 46.219613 46.219587 46.124326 46.124326 0.5432843 0.238505 55.241366 55.241335 55.122098 55.122098 0.6428226 0.296383 64.821646 64.821607 64.673435 64.673435 0.7605980 0.365213 74.462301 74.462254 74.279671 74.279671 0.8999517 0.445686 83.501908 83.501852 83.279037 83.279037 1.0648372 0.537869 91.176563 91.176498 90.907596 90.907596 1.2599324 0.640797 96.719566 96.719491 96.399130 96.399130 1.4907721 0.751911 99.484561 99.484478 99.108564 99.108564 1.7639053 0.866604 99.074070 99.073980 98.640723 98.640723 2.0870809 0.978283 95.447300 95.447207 94.958112 94.958112 2.4694674 1.078819 88.964816 88.964721 88.425359 88.425359 2.9219133 1.158663 80.331738 80.331643 79.752359 79.752359 3.4572544 1.206609 70.444679 70.444582 69.841326 69.841326 4.0906786 1.211468 60.198991 60.198893 59.593208 59.593208 4.8401561 1.166861 50.329733 50.329638 49.746255 49.746255 5.7269500 1.075808 41.332848 41.332774 40.794907 40.794907 6.7762186 0.950862 33.466721 33.466699 32.991279 32.991279 8.0177300 0.809617 26.802525 26.802586 26.397747 26.397747 9.4867060 0.668775 21.288264 21.288423 20.953956 20.953956 11.2248220 0.540107 16.804753 16.805004 16.534825 16.534825 13.2813885 0.429486 13.205943 13.206259 12.991358 12.991358 15.7147508 0.338158 10.344138 10.344482 10.175231 10.175231 18.5939439 0.264668 8.083636 8.083978 7.951473 7.951473 22.0006511 0.206444 6.306624 6.306940 6.203560 6.203560 26.0315214 0.160726 4.914428 4.914707 4.834205 4.834205 30.8009115 0.125007 3.826338 3.826575 3.763952 3.763952 36.4441299 0.097176 2.977373 2.977570 2.928884 2.928884 43.1212761 0.075520 2.315783 2.315944 2.278103 2.278103 Two defects, singlet, R=220 pm # Total energies: # Neutral -379.36245360 # Cation -379.74028901 # VDE (eV): -10.28 dmax (Bohr) 4.15 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.031325 9.763329 9.763326 9.747665 9.747665 0.1673320 0.040171 12.427597 12.427592 12.407509 12.407509 0.1979899 0.051448 15.757327 15.757321 15.731600 15.731600 0.2342648 0.065776 19.877322 19.877314 19.844430 19.844430 0.2771859 0.083906 24.909428 24.909418 24.867470 24.867470 0.3279707 0.106726 30.954187 30.954175 30.900818 30.900818 0.3880602 0.135257 38.063720 38.063705 37.996084 37.996084 0.4591590 0.170647 46.206087 46.206068 46.120754 46.120754 0.5432843 0.214133 55.224615 55.224592 55.117537 55.117537 0.6428226 0.266984 64.801011 64.800983 64.667505 64.667505 0.7605980 0.330429 74.436972 74.436937 74.271740 74.271740 0.8999517 0.405527 83.470829 83.470788 83.268045 83.268045 1.0648372 0.492951 91.138302 91.138253 90.891802 90.891802 1.2599324 0.592608 96.672188 96.672132 96.375856 96.375856 1.4907721 0.703049 99.425761 99.425698 99.074205 99.074205 1.7639053 0.820819 99.002033 99.001964 98.591589 98.591589 2.0870809 0.940093 95.362828 95.362755 94.892745 94.892745 2.4694674 1.052805 88.874140 88.874067 88.347701 88.347701 2.9219133 1.148806 80.247274 80.247204 79.672836 79.672836 3.4572544 1.215884 70.381292 70.381224 69.773316 69.773316 4.0906786 1.241226 60.167719 60.167655 59.547074 59.547074 4.8401561 1.215874 50.333611 50.333553 49.725645 49.725645 5.7269500 1.139912 41.367117 41.367073 40.797139 40.797139 6.7762186 1.023862 33.522062 33.522046 33.010123 33.010123 8.0177300 0.884922 26.868737 26.868769 26.426292 26.426292 9.4867060 0.740882 21.356777 21.356869 20.986382 20.986382 11.2248220 0.605349 16.869654 16.869803 16.567054 16.567054 13.2813885 0.486058 13.263907 13.264099 13.020974 13.020974 15.7147508 0.385697 10.393837 10.394052 10.201096 10.201096 18.5939439 0.303722 8.125047 8.125262 7.973293 7.973293 22.0006511 0.238012 6.340436 6.340639 6.221532 6.221532 26.0315214 0.185950 4.941643 4.941823 4.848758 4.848758 30.8009115 0.144999 3.848020 3.848175 3.775598 3.775598 36.4441299 0.112930 2.994524 2.994653 2.938124 2.938124 43.1212761 0.087884 2.329280 2.329385 2.285391 2.285391 Two defects, singlet, R=230 pm # Total energies: # Neutral -379.38974990 # Cation -379.74015263 # VDE (eV): -9.53 dmax (Bohr) 4.38 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.028031 9.761553 9.761550 9.747536 9.747536 0.1673320 0.035958 12.425326 12.425322 12.407345 12.407345 0.1979899 0.046074 15.754431 15.754427 15.731392 15.731392 0.2342648 0.058942 19.873639 19.873633 19.844165 19.844165 0.2771859 0.075253 24.904762 24.904755 24.867132 24.867132 0.3279707 0.095829 30.948303 30.948294 30.900384 30.900384 0.3880602 0.121631 38.056338 38.056327 37.995517 37.995517 0.4591590 0.153768 46.196879 46.196865 46.119988 46.119988 0.5432843 0.193469 55.213202 55.213185 55.116459 55.116459 0.6428226 0.242057 64.786948 64.786927 64.665909 64.665909 0.7605980 0.300907 74.419721 74.419696 74.269255 74.269255 0.8999517 0.371355 83.449707 83.449676 83.264014 83.264014 1.0648372 0.454535 91.112379 91.112342 90.885093 90.885093 1.2599324 0.551035 96.640189 96.640146 96.364650 96.364650 1.4907721 0.660310 99.386059 99.386009 99.055879 99.055879 1.7639053 0.779925 98.953036 98.952981 98.563046 98.563046 2.0870809 0.904910 95.304162 95.304104 94.851678 94.851678 2.4694674 1.027507 88.808559 88.808500 88.294776 88.294776 2.9219133 1.137252 80.181863 80.181805 79.613208 79.613208 3.4572544 1.221142 70.325922 70.325868 69.715324 69.715324 4.0906786 1.265028 60.131127 60.131079 59.498589 59.498589 4.8401561 1.257752 50.319962 50.319922 49.691066 49.691066 5.7269500 1.196669 41.375196 41.375167 40.776847 40.776847 6.7762186 1.090138 33.546831 33.546821 33.001757 33.001757 8.0177300 0.954640 26.903721 26.903739 26.426410 26.426410 9.4867060 0.808699 21.395989 21.396042 20.991666 20.991666 11.2248220 0.667503 16.908596 16.908683 16.574888 16.574888 13.2813885 0.540519 13.299772 13.299885 13.029569 13.029569 15.7147508 0.431848 10.425240 10.425368 10.209380 10.209380 18.5939439 0.341884 8.151597 8.151727 7.980720 7.980720 22.0006511 0.269013 6.362339 6.362463 6.227895 6.227895 26.0315214 0.210816 4.959402 4.959512 4.854049 4.854049 30.8009115 0.164763 3.862243 3.862338 3.779909 3.779909 36.4441299 0.128536 3.005816 3.005895 2.941588 2.941588 43.1212761 0.100150 2.338190 2.338255 2.288147 2.288147 Two defects, singlet, R=240 pm # Total energies: # Neutral -379.41151584 # Cation -379.73950869 # VDE (eV): -8.93 dmax (Bohr) 4.62 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.025275 9.760278 9.760276 9.747639 9.747639 0.1673320 0.032435 12.423696 12.423693 12.407477 12.407477 0.1979899 0.041579 15.752351 15.752348 15.731560 15.731560 0.2342648 0.053226 19.870993 19.870989 19.844378 19.844378 0.2771859 0.068015 24.901407 24.901402 24.867397 24.867397 0.3279707 0.086715 30.944069 30.944062 30.900708 30.900708 0.3880602 0.110237 38.051022 38.051013 37.995899 37.995899 0.4591590 0.139651 46.190244 46.190233 46.120413 46.120413 0.5432843 0.176173 55.204971 55.204958 55.116878 55.116878 0.6428226 0.221166 64.776800 64.776784 64.666209 64.666209 0.7605980 0.276108 74.407277 74.407257 74.269213 74.269213 0.8999517 0.342542 83.434499 83.434475 83.263216 83.263216 1.0648372 0.421940 91.093805 91.093775 90.882820 90.882820 1.2599324 0.515407 96.617440 96.617405 96.359719 96.359719 1.4907721 0.623125 99.358092 99.358051 99.046509 99.046509 1.7639053 0.743536 98.918735 98.918689 98.546944 98.546944 2.0870809 0.872518 95.262953 95.262903 94.826669 94.826669 2.4694674 1.002828 88.761596 88.761544 88.260156 88.260156 2.9219133 1.123964 80.133107 80.133055 79.571099 79.571099 3.4572544 1.222383 70.281715 70.281668 69.670500 69.670500 4.0906786 1.282846 60.097918 60.097876 59.456474 59.456474 4.8401561 1.292325 50.301752 50.301719 49.655573 49.655573 5.7269500 1.245668 41.372409 41.372387 40.749564 40.749564 6.7762186 1.149017 33.556886 33.556877 32.982373 32.982373 8.0177300 1.017869 26.922506 26.922515 26.413576 26.413576 9.4867060 0.871172 21.419297 21.419327 20.983726 20.983726 11.2248220 0.725453 16.933021 16.933072 16.570320 16.570320 13.2813885 0.591775 13.323020 13.323087 13.027166 13.027166 15.7147508 0.475598 10.446042 10.446118 10.208281 10.208281 18.5939439 0.378264 8.169447 8.169525 7.980354 7.980354 22.0006511 0.298691 6.377218 6.377292 6.227910 6.227910 26.0315214 0.234695 4.971553 4.971619 4.854239 4.854239 30.8009115 0.183785 3.872025 3.872082 3.780161 3.780161 36.4441299 0.143582 3.013610 3.013658 2.941843 2.941843 43.1212761 0.111992 2.344356 2.344395 2.288380 2.288380 Two defects, singlet, R=250 pm # Total energies: # Neutral -379.42913975 # Cation -379.73882428 # VDE (eV): -8.43 dmax (Bohr) 4.85 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.022994 9.759318 9.759317 9.747820 9.747820 0.1673320 0.029518 12.422469 12.422467 12.407709 12.407709 0.1979899 0.037859 15.750786 15.750783 15.731855 15.731855 0.2342648 0.048497 19.869001 19.868998 19.844751 19.844751 0.2771859 0.062024 24.898882 24.898878 24.867868 24.867868 0.3279707 0.079171 30.940882 30.940877 30.901294 30.901294 0.3880602 0.100801 38.047021 38.047014 37.996617 37.996617 0.4591590 0.127951 46.185252 46.185243 46.121272 46.121272 0.5432843 0.161826 55.198785 55.198775 55.117867 55.117867 0.6428226 0.203803 64.769188 64.769175 64.667280 64.667280 0.7605980 0.255436 74.397968 74.397952 74.270242 74.270242 0.8999517 0.318415 83.423170 83.423151 83.263953 83.263953 1.0648372 0.394460 91.080053 91.080029 90.882811 90.882811 1.2599324 0.485066 96.600746 96.600718 96.358199 96.358199 1.4907721 0.590979 99.337806 99.337773 99.042300 99.042300 1.7639053 0.711380 98.894151 98.894113 98.538442 98.538442 2.0870809 0.842948 95.233626 95.233584 94.812131 94.812131 2.4694674 0.979059 88.728033 88.727988 88.238481 88.238481 2.9219133 1.109409 80.097560 80.097515 79.542833 79.542833 3.4572544 1.220156 70.248227 70.248185 69.638128 69.638128 4.0906786 1.295221 60.071085 60.071048 59.423456 59.423456 4.8401561 1.319994 50.284956 50.284926 49.624944 49.624944 5.7269500 1.287067 41.366694 41.366675 40.723151 40.723151 6.7762186 1.200392 33.561006 33.560998 32.960806 32.960806 8.0177300 1.074276 26.933790 26.933796 26.396655 26.396655 9.4867060 0.927809 21.434712 21.434731 20.970817 20.970817 11.2248220 0.778628 16.949941 16.949973 16.560643 16.560643 13.2813885 0.639230 13.339571 13.339613 13.019977 13.019977 15.7147508 0.516381 10.461116 10.461163 10.202949 10.202949 18.5939439 0.412346 8.182538 8.182585 7.976388 7.976388 22.0006511 0.326600 6.388220 6.388265 6.224943 6.224943 26.0315214 0.257213 4.980591 4.980631 4.852004 4.852004 30.8009115 0.201761 3.879330 3.879365 3.778467 3.778467 36.4441299 0.157822 3.019449 3.019478 2.940552 2.940552 43.1212761 0.123210 2.348984 2.349008 2.287391 2.287391 Two defects, singlet, R=260 pm # Total energies: # Neutral -379.44354908 # Cation -379.73824656 # VDE (eV): -8.02 dmax (Bohr) 5.03 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.021124 9.758550 9.758549 9.747988 9.747988 0.1673320 0.027127 12.421486 12.421485 12.407922 12.407922 0.1979899 0.034808 15.749532 15.749530 15.732127 15.732127 0.2342648 0.044616 19.867405 19.867403 19.845096 19.845096 0.2771859 0.057109 24.896859 24.896856 24.868303 24.868303 0.3279707 0.072976 30.938327 30.938323 30.901837 30.901837 0.3880602 0.093049 38.043813 38.043808 37.997286 37.997286 0.4591590 0.118330 46.181248 46.181242 46.122080 46.122080 0.5432843 0.150008 55.193824 55.193816 55.118816 55.118816 0.6428226 0.189474 64.763088 64.763078 64.668346 64.668346 0.7605980 0.238326 74.390526 74.390514 74.271357 74.271357 0.8999517 0.298354 83.414157 83.414141 83.264972 83.264972 1.0648372 0.371459 91.069194 91.069175 90.883455 90.883455 1.2599324 0.459423 96.587712 96.587689 96.357989 96.357989 1.4907721 0.563429 99.322204 99.322177 99.040476 99.040476 1.7639053 0.683264 98.875578 98.875546 98.533930 98.533930 2.0870809 0.816325 95.211840 95.211805 94.803660 94.803660 2.4694674 0.956648 88.703346 88.703308 88.225003 88.225003 2.9219133 1.094288 80.071355 80.071317 79.524192 79.524192 3.4572544 1.215319 70.223141 70.223104 69.615463 69.615463 4.0906786 1.303048 60.050373 60.050341 59.398833 59.398833 4.8401561 1.341564 50.271311 50.271285 49.600516 49.600516 5.7269500 1.321467 41.361291 41.361274 40.700549 40.700549 6.7762186 1.244610 33.563281 33.563275 32.940973 32.940973 8.0177300 1.123981 26.941932 26.941937 26.379944 26.379944 9.4867060 0.978561 21.446435 21.446450 20.957162 20.957162 11.2248220 0.826863 16.963148 16.963171 16.549728 16.549728 13.2813885 0.682671 13.352700 13.352729 13.011379 13.011379 15.7147508 0.553961 10.473202 10.473233 10.196237 10.196237 18.5939439 0.443909 8.193111 8.193143 7.971173 7.971173 22.0006511 0.352538 6.397153 6.397183 6.220899 6.220899 26.0315214 0.278196 4.987956 4.987983 4.848871 4.848871 30.8009115 0.218543 3.885299 3.885322 3.776039 3.776039 36.4441299 0.171134 3.024228 3.024247 2.938670 2.938670 43.1212761 0.133707 2.352777 2.352793 2.285931 2.285931 Two defects, singlet, R=270 pm # Total energies: # Neutral -379.45541284 # Cation -379.73779600 # VDE (eV): -7.68 dmax (Bohr) 5.18 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.019601 9.757935 9.757934 9.748134 9.748134 0.1673320 0.025179 12.420699 12.420698 12.408109 12.408109 0.1979899 0.032322 15.748527 15.748525 15.732365 15.732365 0.2342648 0.041454 19.866126 19.866124 19.845398 19.845398 0.2771859 0.053105 24.895236 24.895233 24.868682 24.868682 0.3279707 0.067925 30.936276 30.936273 30.902312 30.902312 0.3880602 0.086726 38.041236 38.041232 37.997871 37.997871 0.4591590 0.110475 46.178029 46.178024 46.122789 46.122789 0.5432843 0.140348 55.189831 55.189825 55.119654 55.119654 0.6428226 0.177738 64.758171 64.758163 64.669298 64.669298 0.7605980 0.224270 74.384519 74.384509 74.272379 74.272379 0.8999517 0.281804 83.406875 83.406863 83.265967 83.265967 1.0648372 0.352364 91.060437 91.060421 90.884247 90.884247 1.2599324 0.437945 96.577254 96.577235 96.358272 96.358272 1.4907721 0.540059 99.309806 99.309783 99.039765 99.039765 1.7639053 0.658988 98.861024 98.860998 98.531517 98.531517 2.0870809 0.792752 95.195053 95.195023 94.798662 94.798662 2.4694674 0.936027 88.684607 88.684574 88.216577 88.216577 2.9219133 1.079324 80.051625 80.051591 79.511946 79.511946 3.4572544 1.208800 70.204231 70.204197 69.599814 69.599814 4.0906786 1.307356 60.034631 60.034601 59.380938 59.380938 4.8401561 1.358031 50.260848 50.260823 49.581820 49.581820 5.7269500 1.349710 41.357211 41.357195 40.682348 40.682348 6.7762186 1.282295 33.565368 33.565361 32.924217 32.924217 8.0177300 1.167386 26.948890 26.948892 26.365198 26.365198 9.4867060 1.023654 21.456467 21.456477 20.944645 20.944645 11.2248220 0.870263 16.974516 16.974533 16.539393 16.539393 13.2813885 0.722119 13.364066 13.364087 13.003017 13.003017 15.7147508 0.588323 10.483714 10.483737 10.189564 10.189564 18.5939439 0.472910 8.202341 8.202364 7.965898 7.965898 22.0006511 0.376458 6.404973 6.404993 6.216754 6.216754 26.0315214 0.297596 4.994416 4.994434 4.845627 4.845627 30.8009115 0.234088 3.890542 3.890558 3.773506 3.773506 36.4441299 0.183482 3.028430 3.028443 2.936695 2.936695 43.1212761 0.143454 2.356115 2.356126 2.284393 2.284393 Two defects, singlet, R=280 pm # Total energies: # Neutral -379.46524300 # Cation -379.73745304 # VDE (eV): -7.41 dmax (Bohr) 5.33 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.018370 9.757448 9.757447 9.748263 9.748263 0.1673320 0.023605 12.420077 12.420076 12.408274 12.408274 0.1979899 0.030313 15.747732 15.747731 15.732575 15.732575 0.2342648 0.038897 19.865114 19.865113 19.845665 19.845665 0.2771859 0.049863 24.893952 24.893951 24.869020 24.869020 0.3279707 0.063839 30.934656 30.934653 30.902735 30.902735 0.3880602 0.081603 38.039199 38.039196 37.998396 37.998396 0.4591590 0.104106 46.175486 46.175482 46.123431 46.123431 0.5432843 0.132507 55.186677 55.186672 55.120421 55.120421 0.6428226 0.168192 64.754288 64.754282 64.670189 64.670189 0.7605980 0.212806 74.379774 74.379766 74.273367 74.273367 0.8999517 0.268252 83.401119 83.401109 83.266988 83.266988 1.0648372 0.336641 91.053504 91.053491 90.885177 90.885177 1.2599324 0.420112 96.568969 96.568953 96.358905 96.358905 1.4907721 0.520435 99.300001 99.299982 99.039774 99.039774 1.7639053 0.638278 98.849579 98.849557 98.530429 98.530429 2.0870809 0.772191 95.181975 95.181950 94.795867 94.795867 2.4694674 0.917443 88.670172 88.670143 88.211436 88.211436 2.9219133 1.065042 80.036571 80.036541 79.504035 79.504035 3.4572544 1.201346 70.189883 70.189853 69.589195 69.589195 4.0906786 1.309018 60.022738 60.022710 59.368215 59.368215 4.8401561 1.370286 50.253074 50.253050 49.567919 49.567919 5.7269500 1.372581 41.354538 41.354521 40.668239 40.668239 6.7762186 1.314051 33.567759 33.567750 32.910729 32.910729 8.0177300 1.204905 26.955388 26.955387 26.352935 26.352935 9.4867060 1.063340 21.465616 21.465622 20.933949 20.933949 11.2248220 0.908963 16.984843 16.984854 16.530367 16.530367 13.2813885 0.757637 13.374397 13.374412 12.995586 12.995586 15.7147508 0.619480 10.493287 10.493303 10.183555 10.183555 18.5939439 0.499343 8.210762 8.210778 7.961099 7.961099 22.0006511 0.398342 6.412117 6.412132 6.212954 6.212954 26.0315214 0.315394 5.000326 5.000339 4.842635 4.842635 30.8009115 0.248377 3.895343 3.895354 3.771160 3.771160 36.4441299 0.194848 3.032281 3.032290 2.934861 2.934861 43.1212761 0.152435 2.359176 2.359183 2.282962 2.282962 ============================= Two ISQ, triplet UHF Two defects, triplet, R=120 pm # Total energies: # Neutral -375.12938040 # Cation -376.06985348 # VDE (eV): -25.59 dmax (Bohr) 1.89 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.052718 10.375164 10.304244 10.313345 10.313345 0.1673320 0.068035 13.207412 13.116739 13.128058 13.128058 0.1979899 0.087841 16.747775 16.632118 16.646026 16.646026 0.2342648 0.113439 21.129499 20.982426 20.999243 20.999243 0.2771859 0.146463 26.482968 26.296693 26.316599 26.316599 0.3279707 0.188885 32.916220 32.681493 32.704414 32.704414 0.3880602 0.242969 40.485989 40.192102 40.217561 40.217561 0.4591590 0.311071 49.159341 48.794304 48.821287 48.821287 0.5432843 0.395197 58.769219 58.320220 58.347121 58.347121 0.6428226 0.496291 68.972457 68.426714 68.451440 68.451440 0.7605980 0.613161 79.224286 78.570447 78.590786 78.590786 0.8999517 0.741225 88.784182 88.014437 88.028697 88.028697 1.0648372 0.871518 96.760547 95.873565 95.881297 95.881297 1.2599324 0.990580 102.195170 101.199770 101.202180 101.202180 1.4907721 1.081870 104.200290 103.119100 103.118760 103.118760 1.7639053 1.129080 102.174390 101.045830 101.045570 101.045570 2.0870809 1.121008 96.069840 94.945768 94.947300 94.947300 2.4694674 1.057117 86.564856 85.501595 85.504667 85.504667 2.9219133 0.950099 74.955305 73.999508 74.002357 74.002357 3.4572544 0.821686 62.750890 61.927500 61.928352 61.928352 4.0906786 0.692992 51.204603 50.514971 50.513291 50.513291 4.8401561 0.577127 41.054178 40.484115 40.480583 40.480583 5.7269500 0.478777 32.549835 32.079754 32.075406 32.075406 6.7762186 0.397600 25.631666 25.242874 25.238470 25.238470 8.0177300 0.331133 20.100534 19.777549 19.773475 19.773475 9.4867060 0.276254 15.722535 15.453487 15.449884 15.449884 11.2248220 0.229990 12.277371 12.053595 12.050488 12.050488 13.2813885 0.190183 9.575615 9.390701 9.388067 9.388067 15.7147508 0.155692 7.461543 7.310255 7.308053 7.308053 18.5939439 0.126067 5.809996 5.687560 5.685745 5.685745 22.0006511 0.101060 4.521439 4.423336 4.421857 4.421857 26.0315214 0.080348 3.517134 3.439170 3.437979 3.437979 30.8009115 0.063476 2.735020 2.673449 2.672496 2.672496 36.4441299 0.049911 2.126321 2.077920 2.077165 2.077165 43.1212761 0.039111 1.652807 1.614887 1.614291 1.614291 Two defects, triplet, R=130 pm # Total energies: # Neutral -376.79810214 # Cation -377.70687213 # VDE (eV): -24.73 dmax (Bohr) 1.87 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.064315 10.176721 10.096670 10.104538 10.104538 0.1673320 0.083143 12.955134 12.852557 12.862274 12.862274 0.1979899 0.107593 16.428480 16.297245 16.309066 16.309066 0.2342648 0.139354 20.727759 20.560209 20.574307 20.574307 0.2771859 0.180592 25.981405 25.768075 25.784444 25.784444 0.3279707 0.233996 32.296339 32.025677 32.044010 32.044010 0.3880602 0.302733 39.729847 39.387994 39.407554 39.407554 0.4591590 0.390265 48.252424 47.823129 47.842644 47.842644 0.5432843 0.499836 57.704956 57.169760 57.187440 57.187440 0.6428226 0.633527 67.758885 67.097796 67.111577 67.111577 0.7605980 0.790780 77.893613 77.086617 77.094725 77.094725 0.8999517 0.966439 87.406222 86.436127 86.437955 86.437955 1.0648372 1.148840 95.459987 94.317121 94.314134 94.314134 1.2599324 1.318870 101.166260 99.855232 99.851311 99.851311 1.4907721 1.451230 103.698560 102.246050 102.246690 102.246690 1.7639053 1.518930 102.458380 100.918910 100.929180 100.929180 2.0870809 1.501243 97.294905 95.749514 95.771588 95.771588 2.4694674 1.393297 88.685705 87.228970 87.260689 87.260689 2.9219133 1.212785 77.713979 76.429990 76.465592 76.465592 3.4572544 0.996219 65.773356 64.711141 64.744139 64.744139 4.0906786 0.783550 54.143068 53.307016 53.333267 53.333267 4.8401561 0.601471 43.681751 43.042820 43.061550 43.061550 5.7269500 0.458159 34.771099 34.287732 34.300336 34.300336 6.7762186 0.349591 27.442400 27.076083 27.084446 27.084446 8.0177300 0.267971 21.542531 21.263316 21.268938 21.268938 9.4867060 0.206267 16.853717 16.639716 16.643583 16.643583 11.2248220 0.159254 13.156476 12.991782 12.994502 12.994502 13.2813885 0.123209 10.255373 10.128262 10.130213 10.130213 15.7147508 0.095453 7.986139 7.887843 7.889264 7.889264 18.5939439 0.074020 6.214841 6.138724 6.139773 6.139773 22.0006511 0.057435 4.834154 4.775155 4.775937 4.775937 26.0315214 0.044585 3.758972 3.713210 3.713799 3.713799 30.8009115 0.034619 2.922253 2.886741 2.887187 2.887187 36.4441299 0.026887 2.271412 2.243844 2.244185 2.244185 43.1212761 0.020884 1.765322 1.743916 1.744177 1.744177 Two defects, triplet, R=140 pm # Total energies: # Neutral -377.80422673 # Cation -378.63735117 # VDE (eV): -22.67 dmax (Bohr) 2.02 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.062747 10.032120 9.958803 9.964088 9.964088 0.1673320 0.080918 12.770793 12.676887 12.683381 12.683381 0.1979899 0.104384 16.194285 16.074215 16.082058 16.082058 0.2342648 0.134669 20.431590 20.278409 20.287665 20.287665 0.2771859 0.173692 25.609115 25.414261 25.424842 25.424842 0.3279707 0.223796 31.832024 31.585074 31.596651 31.596651 0.3880602 0.287723 39.156591 38.845074 38.856971 38.856971 0.4591590 0.368441 47.553774 47.163073 47.174203 47.174203 0.5432843 0.468751 56.867453 56.380912 56.389807 56.389807 0.6428226 0.590562 66.776108 66.175486 66.180516 66.180516 0.7605980 0.733725 76.772398 76.038907 76.038790 76.038790 0.8999517 0.894525 86.176233 85.292544 85.287126 85.287126 1.0648372 1.064109 94.188052 93.141751 93.132847 93.132847 1.2599324 1.227571 99.974367 98.763248 98.755022 98.755022 1.4907721 1.364580 102.774350 101.413190 101.411480 101.411480 1.7639053 1.452260 102.033470 100.560410 100.570810 100.570810 2.0870809 1.470287 97.573828 96.052759 96.078150 96.078150 2.4694674 1.407990 89.750695 88.265089 88.303897 88.303897 2.9219133 1.271158 79.468391 78.104299 78.150766 78.150766 3.4572544 1.083722 67.970614 66.793608 66.840250 66.840250 4.0906786 0.879852 56.485359 55.523769 55.564638 55.564638 4.8401561 0.689917 45.921941 45.166920 45.199472 45.199472 5.7269500 0.530719 36.761720 36.181761 36.206381 36.206381 6.7762186 0.405552 29.128055 28.685797 28.704150 28.704150 8.0177300 0.310085 22.927019 22.589384 22.603159 22.603159 9.4867060 0.237868 17.969310 17.710500 17.720971 17.720971 11.2248220 0.183102 14.044594 13.845402 13.853447 13.853447 13.2813885 0.141333 10.956896 10.803113 10.809338 10.809338 15.7147508 0.109312 8.537421 8.418442 8.423275 8.423275 18.5939439 0.084664 6.646558 6.554376 6.558135 6.558135 22.0006511 0.065636 5.171438 5.099952 5.102877 5.102877 26.0315214 0.050919 4.022049 3.966580 3.968855 3.968855 30.8009115 0.039520 3.127217 3.084157 3.085927 3.085927 36.4441299 0.030682 2.430972 2.397537 2.398913 2.398913 43.1212761 0.023826 1.889466 1.863500 1.864570 1.864570 Two defects, triplet, R=150 pm # Total energies: # Neutral -378.39916737 # Cation -379.16210819 # VDE (eV): -20.76 dmax (Bohr) 2.18 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.061004 9.937985 9.868801 9.872891 9.872891 0.1673320 0.078506 12.650687 12.562149 12.567165 12.567165 0.1979899 0.100995 16.041524 15.928443 15.934486 15.934486 0.2342648 0.129850 20.238102 20.094046 20.101149 20.101149 0.2771859 0.166769 25.365375 25.182468 25.190537 25.190537 0.3279707 0.213787 31.527138 31.295871 31.304611 31.304611 0.3880602 0.273254 38.778648 38.487744 38.496569 38.496569 0.4591590 0.347674 47.090585 46.726959 46.734935 46.734935 0.5432843 0.439393 56.307873 55.856748 55.862614 55.862614 0.6428226 0.550026 66.112166 65.557448 65.559794 65.559794 0.7605980 0.679577 76.002636 75.327679 75.325369 75.325369 0.8999517 0.825265 85.311030 84.500053 84.492909 84.492909 1.0648372 0.980299 93.258418 92.298941 92.288530 92.288530 1.2599324 1.133118 99.045539 97.932223 97.922322 97.922322 1.4907721 1.267800 101.960630 100.700490 100.696660 100.696660 1.7639053 1.366070 101.498590 100.116600 100.124560 100.124560 2.0870809 1.410548 97.495287 96.038101 96.061420 96.061420 2.4694674 1.389012 90.249465 88.784067 88.822260 88.822260 2.9219133 1.299233 80.544481 79.148578 79.196913 79.196913 3.4572544 1.152795 69.492175 68.236726 68.288053 68.288053 4.0906786 0.973474 58.241197 57.172295 57.220009 57.220009 4.8401561 0.788828 47.700852 46.831464 46.871744 46.871744 5.7269500 0.620467 38.410235 37.725638 37.757703 37.757703 6.7762186 0.479435 30.565819 30.036636 30.061510 30.061510 8.0177300 0.367550 24.131718 23.725786 23.744977 23.744977 9.4867060 0.281380 18.952976 18.641922 18.656759 18.656759 11.2248220 0.215793 14.834609 14.595804 14.607310 14.607310 13.2813885 0.165948 11.584644 11.400820 11.409758 11.409758 15.7147508 0.127947 9.032740 8.890894 8.897844 8.897844 18.5939439 0.098856 7.035549 6.925884 6.931289 6.931289 22.0006511 0.076501 5.475947 5.391041 5.395244 5.395244 26.0315214 0.059269 4.259896 4.194092 4.197360 4.197360 30.8009115 0.045957 3.312708 3.261670 3.264211 3.264211 36.4441299 0.035655 2.575475 2.535870 2.537845 2.537845 43.1212761 0.027675 2.001952 1.971208 1.972743 1.972743 Two defects, triplet, R=160 pm # Total energies: # Neutral -378.75788247 # Cation -379.45111960 # VDE (eV): -18.86 dmax (Bohr) 2.37 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.058492 9.878615 9.812548 9.816335 9.816335 0.1673320 0.075143 12.574874 12.490409 12.495070 12.495070 0.1979899 0.096452 15.944985 15.837249 15.842891 15.842891 0.2342648 0.123653 20.115627 19.978622 19.985298 19.985298 0.2771859 0.158237 25.210745 25.037190 25.044849 25.044849 0.3279707 0.201968 31.333125 31.114325 31.122741 31.122741 0.3880602 0.256833 38.537135 38.262916 38.271609 38.271609 0.4591590 0.324905 46.792891 46.451636 46.459811 46.459811 0.5432843 0.408099 55.945362 55.524185 55.530724 55.530724 0.6428226 0.507712 65.677254 65.162362 65.165952 65.165952 0.7605980 0.623755 75.490388 74.867697 74.867165 74.867165 0.8999517 0.754092 84.721826 83.977960 83.972847 83.972847 1.0648372 0.893486 92.602762 91.726696 91.717986 91.717986 1.2599324 1.033019 98.352824 97.338475 97.329140 97.329140 1.4907721 1.160420 101.292210 100.142090 100.136940 100.136940 1.7639053 1.261606 100.957830 99.687208 99.691716 99.691716 2.0870809 1.323096 97.216660 95.857142 95.875353 95.875353 2.4694674 1.333916 90.355411 88.956151 88.988823 88.988823 2.9219133 1.287852 81.088699 79.712911 79.756879 79.756879 3.4572544 1.186810 70.428742 69.143248 69.192590 69.192590 4.0906786 1.043153 59.441968 58.301961 58.350388 58.350388 4.8401561 0.877222 49.007231 48.043851 48.086930 48.086930 5.7269500 0.710608 39.684906 38.902426 38.938362 38.938362 6.7762186 0.559779 31.719619 31.101938 31.130889 31.130889 8.0177300 0.433252 25.123929 24.644747 24.667712 24.667712 9.4867060 0.332456 19.777555 19.408909 19.427004 19.427004 11.2248220 0.254541 15.504714 15.221777 15.235975 15.235975 13.2813885 0.195118 12.121337 11.904009 11.915114 11.915114 15.7147508 0.149940 9.458493 9.291224 9.299888 9.299888 18.5939439 0.115522 7.371149 7.242129 7.248878 7.248878 22.0006511 0.089201 5.739342 5.639639 5.644890 5.644890 26.0315214 0.068995 4.466006 4.388844 4.392927 4.392927 30.8009115 0.053434 3.473656 3.413874 3.417048 3.417048 36.4441299 0.041421 2.700974 2.654620 2.657087 2.657087 43.1212761 0.032130 2.099709 2.063746 2.065662 2.065662 Two defects, triplet, R=170 pm # Total energies: # Neutral -378.98032452 # Cation -379.60404853 # VDE (eV): -16.97 dmax (Bohr) 2.61 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.054697 9.841484 9.779324 9.783055 9.783055 0.1673320 0.070184 12.527432 12.448024 12.452636 12.452636 0.1979899 0.089943 15.884525 15.783344 15.788963 15.788963 0.2342648 0.115074 20.038837 19.910345 19.917054 19.917054 0.2771859 0.146887 25.113644 24.951163 24.958960 24.958960 0.3279707 0.186906 31.211026 31.006652 31.015386 31.015386 0.3880602 0.236819 38.384671 38.129262 38.138557 38.138557 0.4591590 0.298369 46.604137 46.287396 46.296582 46.296582 0.5432843 0.373139 55.714084 55.324763 55.332854 55.332854 0.6428226 0.462218 65.397329 64.923577 64.929344 64.929344 0.7605980 0.565690 75.156478 74.586334 74.588561 74.588561 0.8999517 0.682004 84.330537 83.652625 83.650579 83.650579 1.0648372 0.807248 92.154959 91.359549 91.353630 91.353630 1.2599324 0.934644 97.858523 96.939243 96.931561 96.931561 1.4907721 1.054705 100.779670 99.736035 99.730500 99.730500 1.7639053 1.156504 100.484830 99.325306 99.326816 99.326816 2.0870809 1.229507 96.872908 95.617837 95.630619 95.630619 2.4694674 1.264569 90.241660 88.925465 88.951278 88.951278 2.9219133 1.254153 81.275729 79.947114 79.984345 79.984345 3.4572544 1.194131 70.922410 69.639789 69.684034 69.684034 4.0906786 1.087637 60.179366 59.000039 59.045884 59.045884 4.8401561 0.946980 49.884334 48.851394 48.894374 48.894374 5.7269500 0.790652 40.594958 39.729042 39.766674 39.766674 6.7762186 0.637334 32.580827 31.880283 31.911888 31.911888 8.0177300 0.500672 25.888641 25.336137 25.362053 25.362053 9.4867060 0.387135 20.427565 19.998556 20.019493 20.019493 11.2248220 0.297129 16.041208 15.710623 15.727351 15.727351 13.2813885 0.227644 12.555570 12.301424 12.314675 12.314675 15.7147508 0.174622 9.805435 9.609957 9.620385 9.620385 18.5939439 0.134261 7.645962 7.495363 7.503532 7.503532 22.0006511 0.103477 5.955755 5.839517 5.845898 5.845898 26.0315214 0.079916 4.635749 4.545885 4.550859 4.550859 30.8009115 0.061820 3.606424 3.536859 3.540732 3.540732 36.4441299 0.047880 2.804620 2.750714 2.753727 2.753727 43.1212761 0.037117 2.180510 2.138708 2.141051 2.141051 Two defects, triplet, R=180 pm # Total energies: # Neutral -379.12251415 # Cation -379.68090237 # VDE (eV): -15.19 dmax (Bohr) 2.92 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.049942 9.818023 9.761057 9.764570 9.764570 0.1673320 0.064037 12.497456 12.424709 12.429064 12.429064 0.1979899 0.081996 15.846323 15.753673 15.759000 15.759000 0.2342648 0.104791 19.990314 19.872725 19.879124 19.879124 0.2771859 0.133577 25.052273 24.903694 24.911195 24.911195 0.3279707 0.169693 31.133820 30.947117 30.955622 30.955622 0.3880602 0.214607 38.288187 38.055140 38.064360 38.064360 0.4591590 0.269842 46.484518 46.195912 46.205294 46.205294 0.5432843 0.336797 55.567156 55.212971 55.221665 55.221665 0.6428226 0.416500 65.218760 64.788454 64.795357 64.795357 0.7605980 0.509244 74.942006 74.424882 74.428822 74.428822 0.8999517 0.614103 84.076362 83.462015 83.462137 83.462137 1.0648372 0.728385 91.858663 91.137650 91.133964 91.133964 1.2599324 0.847129 97.521446 96.686435 96.680376 96.680376 1.4907721 0.963031 100.412290 99.459959 99.454609 99.454609 1.7639053 1.067229 100.115550 99.049129 99.048725 99.048725 2.0870809 1.150804 96.555026 95.386918 95.395570 95.395570 2.4694674 1.205581 90.046846 88.801119 88.821192 88.821192 2.9219133 1.223538 81.269011 79.983311 80.014392 80.014392 3.4572544 1.197248 71.132463 69.857127 69.896171 69.896171 4.0906786 1.123608 60.585263 59.376473 59.419064 59.419064 4.8401561 1.008225 50.426389 49.334228 49.376196 49.376196 5.7269500 0.865579 41.199383 40.256790 40.295297 40.295297 6.7762186 0.714394 33.182484 32.400686 32.434388 32.434388 8.0177300 0.571445 26.442912 25.814275 25.842871 25.842871 9.4867060 0.447351 20.911434 20.416617 20.440350 20.440350 11.2248220 0.345895 16.448223 16.063612 16.082970 16.082970 13.2813885 0.266012 12.889392 12.592236 12.607808 12.607808 15.7147508 0.204363 10.074596 9.845445 9.857839 9.857839 18.5939439 0.157175 7.860506 7.683753 7.693542 7.693542 22.0006511 0.121106 6.125437 5.988950 5.996640 5.996640 26.0315214 0.093490 4.769235 4.663705 4.669726 4.669726 30.8009115 0.072287 3.711051 3.629361 3.634063 3.634063 36.4441299 0.055964 2.886416 2.823121 2.826787 2.826787 43.1212761 0.043369 2.244342 2.195263 2.198118 2.198118 Two defects, triplet, R=190 pm # Total energies: # Neutral -379.21650262 # Cation -379.71716086 # VDE (eV): -13.62 dmax (Bohr) 3.22 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.044874 9.802944 9.751849 9.754960 9.754960 0.1673320 0.057524 12.478198 12.412946 12.416810 12.416810 0.1979899 0.073633 15.821794 15.738685 15.743423 15.743423 0.2342648 0.094063 19.959178 19.853691 19.859403 19.859403 0.2771859 0.119851 25.012926 24.879623 24.886349 24.886349 0.3279707 0.152179 31.084369 30.916828 30.924509 30.924509 0.3880602 0.192370 38.226449 38.017257 38.025668 38.025668 0.4591590 0.241804 46.408040 46.148850 46.157543 46.157543 0.5432843 0.301804 55.473256 55.154928 55.163190 55.163190 0.6428226 0.373442 65.104577 64.717371 64.724253 64.724253 0.7605980 0.457285 74.804549 74.338360 74.342812 74.342812 0.8999517 0.553042 83.912575 83.357185 83.358359 83.358359 1.0648372 0.659122 91.665670 91.011136 91.008842 91.008842 1.2599324 0.772139 97.297526 96.534979 96.530183 96.530183 1.4907721 0.886605 100.159700 99.282889 99.277992 99.277992 1.7639053 0.995196 99.846283 98.853931 98.852509 98.852509 2.0870809 1.089822 96.297744 95.196230 95.202076 95.202076 2.4694674 1.162397 89.847524 88.653627 88.669377 88.669377 2.9219133 1.204330 81.178123 79.921663 79.947728 79.947728 3.4572544 1.206233 71.183550 69.908465 69.942891 69.942891 4.0906786 1.160959 60.779859 59.540288 59.579594 59.579594 4.8401561 1.068944 50.735065 49.585183 49.625652 49.625652 5.7269500 0.940746 41.575669 40.557523 40.596223 40.596223 6.7762186 0.794044 33.579333 32.715007 32.750148 32.750148 8.0177300 0.647337 26.823777 26.114934 26.145687 26.145687 9.4867060 0.514409 21.253959 20.687224 20.713387 20.713387 11.2248220 0.402139 16.742624 16.296971 16.318728 16.318728 13.2813885 0.311612 13.134607 12.787469 12.805232 12.805232 15.7147508 0.240577 10.274482 10.005309 10.019607 10.019607 18.5939439 0.185602 8.021055 7.812678 7.824066 7.824066 22.0006511 0.143284 6.253094 6.091807 6.100809 6.100809 26.0315214 0.110740 4.870038 4.745141 4.752219 4.752219 30.8009115 0.085687 3.790266 3.693488 3.699034 3.699034 36.4441299 0.066369 2.948460 2.873423 2.877757 2.877757 43.1212761 0.051447 2.292823 2.234613 2.237994 2.237994 Two defects, triplet, R=200 pm # Total energies: # Neutral -379.28121363 # Cation -379.73285674 # VDE (eV): -12.29 dmax (Bohr) 3.55 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.039990 9.792979 9.747702 9.750346 9.750346 0.1673320 0.051264 12.465478 12.407640 12.410927 12.410927 0.1979899 0.065622 15.805604 15.731908 15.735945 15.735945 0.2342648 0.083838 19.938647 19.845057 19.849933 19.849933 0.2771859 0.106836 24.987010 24.868654 24.874414 24.874414 0.3279707 0.135692 31.051845 30.902943 30.909548 30.909548 0.3880602 0.171613 38.185915 37.999746 38.007024 38.007024 0.4591590 0.215890 46.357928 46.126856 46.134447 46.134447 0.5432843 0.269817 55.411860 55.127397 55.134720 55.134720 0.6428226 0.334556 65.030064 64.682984 64.689246 64.689246 0.7605980 0.410952 74.714950 74.295394 74.299696 74.299696 0.8999517 0.499282 83.805731 83.303303 83.304876 83.304876 1.0648372 0.598905 91.539206 90.943167 90.941734 90.941734 1.2599324 0.707769 97.149153 96.448968 96.445176 96.445176 1.4907721 0.821955 99.988550 99.175205 99.170900 99.170900 1.7639053 0.935500 99.656309 98.724557 98.722683 98.722683 2.0870809 1.040915 96.102967 95.054220 95.058136 95.058136 2.4694674 1.129870 89.675242 88.520646 88.533009 88.533009 2.9219133 1.192993 81.063727 79.827230 79.848982 79.848982 3.4572544 1.219464 71.156845 69.877305 69.907343 69.907343 4.0906786 1.199332 60.851923 59.581213 59.616902 59.616902 4.8401561 1.129015 50.894639 49.689308 49.727466 49.727466 5.7269500 1.015429 41.795793 40.704756 40.742560 40.742560 6.7762186 0.874670 33.828260 32.882736 32.918163 32.918163 8.0177300 0.726078 27.073954 26.284204 26.316040 26.316040 9.4867060 0.585843 21.486390 20.845201 20.872874 20.872874 11.2248220 0.463586 16.947129 16.436731 16.460137 16.460137 13.2813885 0.362554 13.307838 12.906558 12.925921 12.925921 15.7147508 0.281795 10.417401 10.104120 10.119863 10.119863 18.5939439 0.218440 8.136834 7.893127 7.905761 7.905761 22.0006511 0.169196 6.345713 6.156431 6.166474 6.166474 26.0315214 0.131069 4.943486 4.796558 4.804488 4.804488 30.8009115 0.101579 3.848161 3.734118 3.740350 3.740350 36.4441299 0.078765 2.993902 2.905375 2.910256 2.910256 43.1212761 0.061104 2.328385 2.259653 2.263467 2.263467 Two defects, triplet, R=210 pm # Total energies: # Neutral -379.32783318 # Cation -379.73873815 # VDE (eV): -11.18 dmax (Bohr) 3.81 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.035566 9.786113 9.746154 9.748350 9.748350 0.1673320 0.045601 12.456718 12.405649 12.408383 12.408383 0.1979899 0.058389 15.794461 15.729350 15.732711 15.732711 0.2342648 0.074624 19.924527 19.841771 19.845837 19.845837 0.2771859 0.095143 24.969206 24.864433 24.869248 24.869248 0.3279707 0.120932 31.029531 30.897521 30.903060 30.903060 0.3880602 0.153111 38.158150 37.992779 37.998909 37.998909 0.4591590 0.192905 46.323669 46.117888 46.124326 46.124326 0.5432843 0.241601 55.369977 55.115820 55.122098 55.122098 0.6428226 0.300448 64.979354 64.667964 64.673435 64.673435 0.7605980 0.370538 74.654125 74.275755 74.279671 74.279671 0.8999517 0.452623 83.733350 83.277347 83.279037 83.279037 1.0648372 0.546826 91.453589 90.908429 90.907596 90.907596 1.2599324 0.652206 97.048398 96.402068 96.399130 96.399130 1.4907721 0.766183 99.871102 99.112209 99.108564 99.108564 1.7639053 0.884054 99.522788 98.642712 98.640723 98.640723 2.0870809 0.999014 95.959657 94.955581 94.958112 94.958112 2.4694674 1.102553 89.537470 88.415801 88.425359 88.425359 2.9219133 1.184512 80.954698 79.734532 79.752359 79.752359 3.4572544 1.232853 71.099823 69.815682 69.841326 69.841326 4.0906786 1.235508 60.860286 59.561638 59.593208 59.593208 4.8401561 1.185627 50.966774 49.711363 49.746255 49.746255 5.7269500 1.086760 41.917314 40.759260 40.794907 40.794907 6.7762186 0.953089 33.978700 32.956947 32.991279 32.991279 8.0177300 0.804191 27.233513 26.366172 26.397747 26.397747 9.4867060 0.658111 21.640035 20.925988 20.953956 20.953956 11.2248220 0.526894 17.085730 16.510814 16.534825 16.534825 13.2813885 0.415886 13.427339 12.971263 12.991358 12.991358 15.7147508 0.325526 10.517240 10.158748 10.175231 10.175231 18.5939439 0.253650 8.218440 7.938156 7.951473 7.951473 22.0006511 0.197210 6.411410 6.192921 6.203560 6.203560 26.0315214 0.153184 4.995820 4.825773 4.834205 4.834205 30.8009115 0.118947 3.889543 3.757309 3.763952 3.763952 36.4441299 0.092359 3.026457 2.923670 2.928884 2.928884 43.1212761 0.071720 2.353903 2.274024 2.278103 2.278103 Two defects, triplet, R=220 pm # Total energies: # Neutral -379.36289162 # Cation -379.74028901 # VDE (eV): -10.27 dmax (Bohr) 4.10 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.031711 9.781182 9.745859 9.747665 9.747665 0.1673320 0.040670 12.450428 12.405260 12.407509 12.407509 0.1979899 0.052094 15.786462 15.728832 15.731600 15.731600 0.2342648 0.066614 19.914398 19.841076 19.844430 19.844430 0.2771859 0.084995 24.956444 24.863491 24.867470 24.867470 0.3279707 0.108144 31.013552 30.896228 30.900818 30.900818 0.3880602 0.137108 38.138293 37.990983 37.996084 37.996084 0.4591590 0.173068 46.299212 46.115364 46.120754 46.120754 0.5432843 0.217303 55.340146 55.112231 55.117537 55.117537 0.6428226 0.271134 64.943341 64.662803 64.667505 64.667505 0.7605980 0.335850 74.611075 74.268255 74.271740 74.271740 0.8999517 0.412573 83.682319 83.266344 83.268045 83.268045 1.0648372 0.502034 91.393460 90.892178 90.891802 90.891802 1.2599324 0.604171 96.977833 96.378050 96.375856 96.375856 1.4907721 0.717525 99.788755 99.077180 99.074205 99.074205 1.7639053 0.838557 99.428242 98.593493 98.591589 98.591589 2.0870809 0.961255 95.855534 94.891211 94.892745 94.892745 2.4694674 1.077183 89.432100 88.340485 88.347701 88.347701 2.9219133 1.175585 80.862683 79.658574 79.672836 79.672836 3.4572544 1.243390 71.038029 69.751993 69.773316 69.773316 4.0906786 1.266817 60.841016 59.519949 59.547074 59.547074 4.8401561 1.236275 50.992813 49.694752 49.725645 49.725645 5.7269500 1.152168 41.981753 40.764693 40.797139 40.797139 6.7762186 1.026550 34.068700 32.978096 33.010123 33.010123 8.0177300 0.878758 27.335129 26.396213 26.426292 26.426292 9.4867060 0.728258 21.741742 20.959280 20.986382 20.986382 11.2248220 0.589235 17.179874 16.543469 16.567054 16.567054 13.2813885 0.469042 13.509964 13.001026 13.020974 13.020974 15.7147508 0.369541 10.587132 10.184601 10.201096 10.201096 18.5939439 0.289369 8.276069 7.959886 7.973293 7.973293 22.0006511 0.225799 6.458090 6.210773 6.221532 6.221532 26.0315214 0.175853 5.033166 4.840203 4.848758 4.848758 30.8009115 0.136810 3.919165 3.768841 3.775598 3.775598 36.4441299 0.106375 3.049810 2.932812 2.938124 2.938124 43.1212761 0.082684 2.372237 2.281229 2.285391 2.285391 Two defects, triplet, R=230 pm # Total energies: # Neutral -379.39018395 # Cation -379.74015263 # VDE (eV): -9.52 dmax (Bohr) 4.33 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.028435 9.777445 9.746061 9.747536 9.747536 0.1673320 0.036480 12.445663 12.405507 12.407345 12.407345 0.1979899 0.046748 15.780405 15.729127 15.731392 15.731392 0.2342648 0.059816 19.906728 19.841418 19.844165 19.844165 0.2771859 0.076386 24.946783 24.863867 24.867132 24.867132 0.3279707 0.097302 31.001462 30.896608 30.900384 30.900384 0.3880602 0.123548 38.123279 37.991303 37.995517 37.995517 0.4591590 0.156269 46.280735 46.115510 46.119988 46.119988 0.5432843 0.196732 55.317639 55.112011 55.116459 55.116459 0.6428226 0.246313 64.916225 64.661906 64.665909 64.665909 0.7605980 0.306448 74.578764 74.266194 74.269255 74.269255 0.8999517 0.378535 83.644197 83.262366 83.264014 83.264014 1.0648372 0.463768 91.348825 90.885129 90.885093 90.885093 1.2599324 0.562775 96.925852 96.366223 96.364650 96.364650 1.4907721 0.675006 99.728533 99.058231 99.055879 99.055879 1.7639053 0.797960 99.359296 98.564756 98.563046 98.563046 2.0870809 0.926486 95.778999 94.850843 94.851678 94.851678 2.4694674 1.052480 89.352565 88.289467 88.294776 88.294776 2.9219133 1.164876 80.789217 79.602075 79.613208 79.613208 3.4572544 1.249790 70.982396 69.698042 69.715324 69.715324 4.0906786 1.292040 60.813306 59.475912 59.498589 59.498589 4.8401561 1.279692 50.997318 49.664506 49.691066 49.691066 5.7269500 1.210227 42.015694 40.748227 40.776847 40.776847 6.7762186 1.093415 34.124077 32.972852 33.001757 33.001757 8.0177300 0.947975 27.402069 26.398726 26.426410 26.426410 9.4867060 0.794397 21.811412 20.966317 20.991666 20.991666 11.2248220 0.648757 17.245989 16.552544 16.574888 16.574888 13.2813885 0.520307 13.568961 13.010484 13.029569 13.029569 15.7147508 0.412326 10.637607 10.193479 10.209380 10.209380 18.5939439 0.324297 8.318014 7.967722 7.980720 7.980720 22.0006511 0.253882 6.492251 6.217421 6.227895 6.227895 26.0315214 0.198198 5.060600 4.845696 4.854049 4.854049 30.8009115 0.154462 3.940984 3.773297 3.779909 3.779909 36.4441299 0.120249 3.067044 2.936381 2.941588 2.941588 43.1212761 0.093553 2.385784 2.284063 2.288147 2.288147 Two defects, triplet, R=240 pm # Total energies: # Neutral -379.41195193 # Cation -379.73950869 # VDE (eV): -8.91 dmax (Bohr) 4.54 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.025696 9.774532 9.746442 9.747639 9.747639 0.1673320 0.032978 12.441948 12.405984 12.407477 12.407477 0.1979899 0.042281 15.775682 15.729719 15.731560 15.731560 0.2342648 0.054134 19.900748 19.842142 19.844378 19.844378 0.2771859 0.069192 24.939251 24.864735 24.867397 24.867397 0.3279707 0.088240 30.992034 30.897622 30.900708 30.900708 0.3880602 0.112218 38.111573 37.992443 37.995899 37.995899 0.4591590 0.142226 46.266331 46.116721 46.120413 46.120413 0.5432843 0.179524 55.300100 55.113180 55.116878 55.116878 0.6428226 0.225522 64.895106 64.662834 64.666209 64.666209 0.7605980 0.281759 74.553625 74.266560 74.269213 74.269213 0.8999517 0.349843 83.614603 83.261672 83.263216 83.263216 1.0648372 0.431309 91.314321 90.882628 90.882820 90.882820 1.2599324 0.527302 96.885938 96.360802 96.359719 96.359719 1.4907721 0.638012 99.682707 99.048323 99.046509 99.046509 1.7639053 0.761824 99.307298 98.548414 98.546944 98.546944 2.0870809 0.894450 95.721490 94.826298 94.826669 94.826669 2.4694674 1.028312 89.292284 88.256340 88.260156 88.260156 2.9219133 1.152319 80.731929 79.562588 79.571099 79.571099 3.4572544 1.252039 70.936244 69.656795 69.670500 69.670500 4.0906786 1.311147 60.786146 59.437949 59.456474 59.456474 4.8401561 1.315721 50.993573 49.633294 49.655573 49.655573 5.7269500 1.260551 42.034710 40.724969 40.749564 40.749564 6.7762186 1.153053 34.160813 32.956986 32.982373 32.982373 8.0177300 1.011006 27.449358 26.388800 26.413576 26.413576 9.4867060 0.855574 21.862341 20.960685 20.983726 20.983726 11.2248220 0.704467 17.295350 16.549757 16.570320 16.570320 13.2813885 0.568719 13.613618 13.009433 13.027166 13.027166 15.7147508 0.453002 10.676165 10.193399 10.208281 10.208281 18.5939439 0.357672 8.350255 7.968124 7.980354 7.980354 22.0006511 0.280816 6.518620 6.218015 6.227910 6.227910 26.0315214 0.219686 5.081839 4.846325 4.854239 4.854239 30.8009115 0.171470 3.957909 3.773883 3.780161 3.780161 36.4441299 0.133637 3.080431 2.936893 2.941843 2.941843 43.1212761 0.104051 2.396318 2.284492 2.288380 2.288380 Two defects, triplet, R=250 pm # Total energies: # Neutral -379.42958069 # Cation -379.73882428 # VDE (eV): -8.41 dmax (Bohr) 4.76 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.023430 9.772215 9.746856 9.747820 9.747820 0.1673320 0.030080 12.438993 12.406505 12.407709 12.407709 0.1979899 0.038584 15.771924 15.730370 15.731855 15.731855 0.2342648 0.049434 19.895991 19.842945 19.844751 19.844751 0.2771859 0.063236 24.933258 24.865714 24.867868 24.867868 0.3279707 0.080739 30.984535 30.898792 30.901294 30.901294 0.3880602 0.102834 38.102261 37.993807 37.996617 37.996617 0.4591590 0.130588 46.254876 46.118256 46.121272 46.121272 0.5432843 0.165245 55.286155 55.114824 55.117867 55.117867 0.6428226 0.208236 64.878327 64.664469 64.667280 64.667280 0.7605980 0.261173 74.533677 74.267980 74.270242 74.270242 0.8999517 0.325809 83.591160 83.262555 83.263953 83.263953 1.0648372 0.403928 91.287065 90.882485 90.882811 90.882811 1.2599324 0.497074 96.854556 96.358916 96.358199 96.358199 1.4907721 0.606004 99.646933 99.043671 99.042300 99.042300 1.7639053 0.729854 99.267075 98.539663 98.538442 98.538442 2.0870809 0.865148 95.677367 94.812043 94.812131 94.812131 2.4694674 1.004943 89.246119 88.235786 88.238481 88.238481 2.9219133 1.138357 80.687593 79.536430 79.542833 79.542833 3.4572544 1.250659 70.899471 69.627444 69.638128 69.638128 4.0906786 1.324649 60.762961 59.408600 59.423456 59.423456 4.8401561 1.344723 50.987989 49.606622 49.624944 49.624944 5.7269500 1.303253 42.047103 40.702452 40.723151 40.723151 6.7762186 1.205311 34.187934 32.938989 32.960806 32.960806 8.0177300 1.067489 27.485829 26.374970 26.396655 26.396655 9.4867060 0.911291 21.902584 20.950341 20.970817 20.970817 11.2248220 0.755813 17.334953 16.542146 16.560643 16.560643 13.2813885 0.613724 13.649804 13.003874 13.019977 13.019977 15.7147508 0.491055 10.707614 10.189339 10.202949 10.202949 18.5939439 0.389036 8.376667 7.965144 7.976388 7.976388 22.0006511 0.306210 6.540285 6.215810 6.224943 6.224943 26.0315214 0.239994 5.099323 4.844680 4.852004 4.852004 30.8009115 0.187571 3.971860 3.772645 3.778467 3.778467 36.4441299 0.146327 3.091477 2.935954 2.940552 2.940552 43.1212761 0.114010 2.405015 2.283777 2.287391 2.287391 Two defects, triplet, R=260 pm # Total energies: # Neutral -379.44398861 # Cation -379.73824656 # VDE (eV): -8.01 dmax (Bohr) 4.94 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.021570 9.770328 9.747217 9.747988 9.747988 0.1673320 0.027703 12.436586 12.406961 12.407922 12.407922 0.1979899 0.035550 15.768864 15.730940 15.732127 15.732127 0.2342648 0.045575 19.892115 19.843652 19.845096 19.845096 0.2771859 0.058346 24.928374 24.866578 24.868303 24.868303 0.3279707 0.074577 30.978421 30.899830 30.901837 30.901837 0.3880602 0.095119 38.094665 37.995026 37.997286 37.997286 0.4591590 0.121011 46.245526 46.119645 46.122080 46.122080 0.5432843 0.153478 55.274766 55.116344 55.118816 55.118816 0.6428226 0.193961 64.864614 64.666039 64.668346 64.668346 0.7605980 0.244119 74.517367 74.269466 74.271357 74.271357 0.8999517 0.305803 83.572000 83.263747 83.264972 83.264972 1.0648372 0.380983 91.264820 90.883073 90.883455 90.883455 1.2599324 0.471489 96.829021 96.358446 96.357989 96.357989 1.4907721 0.578527 99.617980 99.041499 99.040476 99.040476 1.7639053 0.701843 99.234784 98.534919 98.533930 98.533930 2.0870809 0.838694 95.642283 94.803731 94.803660 94.803660 2.4694674 0.982805 89.209687 88.223124 88.225003 88.225003 2.9219133 1.123670 80.652625 79.519429 79.524192 79.524192 3.4572544 1.246481 70.870166 69.607241 69.615463 69.615463 4.0906786 1.333401 60.743979 59.387088 59.398833 59.398833 4.8401561 1.367450 50.982802 49.585680 49.600516 49.600516 5.7269500 1.338862 42.056544 40.683416 40.700549 40.700549 6.7762186 1.250457 34.209857 32.922546 32.940973 32.940973 8.0177300 1.117468 27.516057 26.361299 26.379944 26.379944 9.4867060 0.961442 21.936476 20.939290 20.957162 20.957162 11.2248220 0.802599 17.368668 16.533387 16.549728 16.549728 13.2813885 0.655097 13.680836 12.997019 13.011379 13.011379 15.7147508 0.526256 10.734717 10.184013 10.196237 10.196237 18.5939439 0.418179 8.399504 7.961021 7.971173 7.971173 22.0006511 0.329882 6.559057 6.212622 6.220899 6.220899 26.0315214 0.258966 5.114495 4.842214 4.848871 4.848871 30.8009115 0.202637 3.983978 3.770738 3.776039 3.776039 36.4441299 0.158214 3.101077 2.934477 2.938670 2.938670 43.1212761 0.123346 2.412577 2.282632 2.285931 2.285931 Two defects, triplet, R=270 pm # Total energies: # Neutral -379.45583416 # Cation -379.73779600 # VDE (eV): -7.67 dmax (Bohr) 5.09 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.020055 9.768797 9.747526 9.748134 9.748134 0.1673320 0.025763 12.434632 12.407349 12.408109 12.408109 0.1979899 0.033076 15.766379 15.731427 15.732365 15.732365 0.2342648 0.042425 19.888966 19.844255 19.845398 19.845398 0.2771859 0.054359 24.924406 24.867317 24.868682 24.868682 0.3279707 0.069545 30.973450 30.900719 30.902312 30.902312 0.3880602 0.088818 38.088485 37.996075 37.997871 37.997871 0.4591590 0.113181 46.237911 46.120848 46.122789 46.122789 0.5432843 0.143843 55.265478 55.117673 55.119654 55.119654 0.6428226 0.182250 64.853411 64.667435 64.669298 64.669298 0.7605980 0.230083 74.504013 74.270828 74.272379 74.272379 0.8999517 0.289269 83.556275 83.264928 83.265967 83.265967 1.0648372 0.361895 91.246526 90.883863 90.884247 90.884247 1.2599324 0.450011 96.808000 96.358555 96.358272 96.358272 1.4907721 0.555154 99.594164 99.040520 99.039765 99.039765 1.7639053 0.677578 99.208309 98.532303 98.531517 98.531517 2.0870809 0.815171 95.613686 94.798809 94.798662 94.798662 2.4694674 0.962309 89.180185 88.215278 88.216577 88.216577 2.9219133 1.108956 80.624419 79.508429 79.511946 79.511946 3.4572544 1.240402 70.846487 69.593543 69.599814 69.599814 4.0906786 1.338395 60.728519 59.371752 59.380938 59.380938 4.8401561 1.384846 50.978534 49.569952 49.581820 49.581820 5.7269500 1.368152 42.064496 40.668352 40.682348 40.682348 6.7762186 1.289029 34.228595 32.908868 32.924217 32.924217 8.0177300 1.161260 27.542260 26.349396 26.365198 26.365198 9.4867060 1.006178 21.966198 20.929270 20.944645 20.944645 11.2248220 0.844877 17.398498 16.525165 16.539393 16.539393 13.2813885 0.692830 13.708469 12.990395 13.003017 13.003017 15.7147508 0.558575 10.758959 10.178744 10.189564 10.189564 18.5939439 0.445060 8.419992 7.956864 7.965898 7.965898 22.0006511 0.351787 6.575934 6.209360 6.216754 6.216754 26.0315214 0.276563 5.128153 4.839663 4.845627 4.845627 30.8009115 0.216633 3.994898 3.768747 3.773506 3.773506 36.4441299 0.169269 3.109734 2.932926 2.936695 2.936695 43.1212761 0.132037 2.419399 2.281424 2.284393 2.284393 Two defects, triplet, R=280 pm # Total energies: # Neutral -379.46562124 # Cation -379.73745304 # VDE (eV): -7.40 dmax (Bohr) 5.22 # d_i Delta (N), spin-up (N), spin-down (N-D), spin-up (N-d), spin-down 0.1414214 0.018826 9.767564 9.747788 9.748263 9.748263 0.1673320 0.024193 12.433060 12.407681 12.408274 12.408274 0.1979899 0.031071 15.764379 15.731842 15.732575 15.732575 0.2342648 0.039875 19.886433 19.844772 19.845665 19.845665 0.2771859 0.051123 24.921212 24.867951 24.869020 24.869020 0.3279707 0.065466 30.969448 30.901488 30.902735 30.902735 0.3880602 0.083702 38.083508 37.996986 37.998396 37.998396 0.4591590 0.106816 46.231775 46.121903 46.123431 46.123431 0.5432843 0.136004 55.257990 55.118856 55.120421 55.120421 0.6428226 0.172699 64.844370 64.668707 64.670189 64.670189 0.7605980 0.218606 74.493221 74.272119 74.273367 74.273367 0.8999517 0.275688 83.543535 83.266129 83.266988 83.266988 1.0648372 0.346123 91.231655 90.884822 90.885177 90.885177 1.2599324 0.432108 96.790847 96.359071 96.358905 96.358905 1.4907721 0.535443 99.574665 99.040326 99.039774 99.039774 1.7639053 0.656771 99.186587 98.531042 98.530429 98.530429 2.0870809 0.794521 95.590219 94.796036 94.795867 94.795867 2.4694674 0.943679 89.156012 88.210539 88.211436 88.211436 2.9219133 1.094717 80.601339 79.501448 79.504035 79.504035 3.4572544 1.233140 70.827088 69.584442 69.589195 69.589195 4.0906786 1.340467 60.715808 59.361089 59.368215 59.368215 4.8401561 1.397756 50.975079 49.558515 49.567919 49.567919 5.7269500 1.391852 42.071404 40.656926 40.668239 40.668239 6.7762186 1.321568 34.244937 32.898089 32.910729 32.910729 8.0177300 1.199207 27.565378 26.339699 26.352935 26.352935 9.4867060 1.045692 21.992709 20.920881 20.933949 20.933949 11.2248220 0.882738 17.425346 16.518126 16.530367 16.530367 13.2813885 0.726962 13.733510 12.984624 12.995586 12.995586 15.7147508 0.588017 10.781037 10.174090 10.183555 10.183555 18.5939439 0.469675 8.438718 7.953154 7.961099 7.961099 22.0006511 0.371917 6.591398 6.206426 6.212954 6.212954 26.0315214 0.292775 5.140690 4.837355 4.842635 4.842635 30.8009115 0.229551 4.004933 3.766938 3.771160 3.771160 36.4441299 0.179486 3.117696 2.931512 2.934861 2.934861 43.1212761 0.140075 2.425677 2.280321 2.282962 2.282962 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Part 5 RHF, singlet and triplet UHF, and FCI total energies and dmax for H2 as a function of bond length # RHF results: # RHF results # RHH(Angstrom) dmax(bohr) DE(mH) E(Hartree) 0.60 2.1769 -116.3071 -1.11620378 0.65 2.2323 -127.5874 -1.12748401 0.70 2.2931 -132.7370 -1.13263362 0.75 2.3490 -133.4293 -1.13332599 0.80 2.4008 -130.8674 -1.13076400 0.85 2.4572 -125.9298 -1.12582645 0.90 2.5153 -119.2671 -1.11916374 0.95 2.5692 -111.3655 -1.11126214 1.00 2.6195 -102.5914 -1.10248804 1.05 2.6704 -93.2226 -1.09311929 1.10 2.7278 -83.4710 -1.08336764 1.20 2.8310 -63.4294 -1.06332605 1.30 2.9264 -43.3614 -1.04325804 1.40 3.0312 -23.7923 -1.02368894 1.50 3.1237 -5.0231 -1.00491977 1.70 3.3095 29.5530 -0.97034365 2.00 3.5594 73.5640 -0.92633260 2.20 3.7148 97.9822 -0.90191448 2.40 3.8481 118.9343 -0.88096235 2.50 3.9182 128.2486 -0.87164801 2.60 3.9807 136.8602 -0.86303642 2.70 4.0365 144.8203 -0.85507637 2.80 4.0862 152.1774 -0.84771921 2.90 4.1300 158.9776 -0.84091901 3.00 4.1680 165.2640 -0.83463265 3.10 4.2028 171.0768 -0.82881983 3.20 4.2352 176.4536 -0.82344303 3.30 4.2593 181.4292 -0.81846740 3.40 4.2749 186.0360 -0.81386068 3.50 4.2818 190.3036 -0.80959303 3.70 4.2658 197.9298 -0.80196687 4.00 4.1592 207.4480 -0.79244868 4.20 4.0472 212.7446 -0.78715204 4.50 3.8132 219.4372 -0.78045949 4.70 3.6894 223.2137 -0.77668298 5.00 3.5157 228.0557 -0.77184099 5.20 3.4409 230.8307 -0.76906591 5.50 3.3619 234.4461 -0.76545059 5.70 3.3216 236.5536 -0.76334306 6.00 3.2759 239.3470 -0.76054969 6.50 3.2274 243.2376 -0.75665906 7.00 3.2010 246.4244 -0.75347225 7.50 3.1859 249.1027 -0.75079391 8.00 3.1798 251.3992 -0.74849741 8.50 3.1761 253.3986 -0.74649801 9.00 3.1738 255.1600 -0.74473666 # UHF singlet results: # UHFs results # RHH(Angstrom) dmax(bohr) DE(mH) E(Hartree) 0.60 2.1769 -116.3071 -1.11620378 0.65 2.2323 -127.5874 -1.12748401 0.70 2.2931 -132.7370 -1.13263362 0.75 2.3490 -133.4293 -1.13332599 0.80 2.4008 -130.8674 -1.13076400 0.85 2.4572 -125.9298 -1.12582645 0.90 2.5153 -119.2671 -1.11916374 0.95 2.5692 -111.3655 -1.11126214 1.00 2.6195 -102.5914 -1.10248804 1.05 2.6704 -93.2226 -1.09311929 1.10 2.7278 -83.4710 -1.08336764 1.20 2.8310 -63.4294 -1.06332605 1.30 2.8024 -45.3959 -1.04529255 1.40 2.7540 -32.4143 -1.03231092 1.50 2.7112 -23.1375 -1.02303419 1.70 2.6449 -11.7891 -1.01168576 2.00 2.5932 -4.2921 -1.00418874 2.20 2.5724 -2.1895 -1.00208614 2.40 2.5591 -1.1167 -1.00101330 2.50 2.5544 -0.7973 -1.00069396 2.60 2.5508 -0.5693 -1.00046590 2.70 2.5479 -0.4064 -1.00030305 2.80 2.5456 -0.2901 -1.00018678 2.90 2.5439 -0.2071 -1.00010377 3.00 2.5426 -0.1479 -1.00004451 3.10 2.5416 -0.1055 -1.00000218 3.20 2.5408 -0.0753 -0.99997196 3.30 2.5402 -0.0537 -0.99995039 3.40 2.5397 -0.0384 -0.99993502 3.50 2.5395 -0.0274 -0.99992409 3.70 2.5390 -0.0142 -0.99991085 4.00 2.5387 -0.0055 -0.99990217 4.20 2.5385 -0.0030 -0.99989963 4.50 2.5385 -0.0012 -0.99989780 4.70 2.5385 -0.0006 -0.99989725 5.00 2.5385 -0.0003 -0.99989693 5.20 2.5385 -0.0002 -0.99989687 5.50 2.5385 -0.0002 -0.99989684 5.70 2.5385 -0.0002 -0.99989681 6.00 2.5385 -0.0001 -0.99989676 6.50 2.5385 -0.0001 -0.99989669 7.00 2.5385 -0.0000 -0.99989666 7.50 2.5385 -0.0000 -0.99989665 8.00 2.5385 -0.0000 -0.99989665 8.50 2.5385 -0.0000 -0.99989664 9.00 2.5385 -0.0000 -0.99989664 # UHF triplet results: # UHFt results # RHH(Angstrom) dmax(bohr) DE(mH) E(Hartree) 0.60 2.1453 313.9682 -0.68592843 0.65 2.1485 275.9796 -0.72391703 0.70 2.1503 244.1485 -0.75574812 0.75 2.1519 216.9131 -0.78298357 0.80 2.1541 193.2211 -0.80667559 0.85 2.1574 172.3586 -0.82753807 0.90 2.1621 153.8327 -0.84606391 0.95 2.1680 137.2929 -0.86260370 1.00 2.1752 122.4797 -0.87741698 1.05 2.1835 109.1917 -0.89070497 1.10 2.1925 97.2657 -0.90263097 1.20 2.2130 76.9660 -0.92293069 1.30 2.2413 60.6661 -0.93923052 1.40 2.2698 47.6299 -0.95226673 1.50 2.2977 37.2489 -0.96264775 1.70 2.3495 22.5203 -0.97737636 2.00 2.4127 10.2921 -0.98960455 2.20 2.4508 5.9960 -0.99390061 2.40 2.4815 3.4449 -0.99645169 2.50 2.4935 2.5981 -0.99729850 2.60 2.5034 1.9532 -0.99794347 2.70 2.5116 1.4637 -0.99843292 2.80 2.5183 1.0936 -0.99880302 2.90 2.5237 0.8147 -0.99908191 3.00 2.5278 0.6053 -0.99929136 3.10 2.5311 0.4485 -0.99944814 3.20 2.5336 0.3315 -0.99956514 3.30 2.5354 0.2444 -0.99965221 3.40 2.5368 0.1798 -0.99971686 3.50 2.5378 0.1319 -0.99976475 3.70 2.5388 0.0704 -0.99982628 4.00 2.5392 0.0268 -0.99986985 4.20 2.5392 0.0139 -0.99988274 4.50 2.5391 0.0052 -0.99989148 4.70 2.5389 0.0027 -0.99989399 5.00 2.5388 0.0009 -0.99989573 5.20 2.5388 0.0004 -0.99989626 5.50 2.5386 0.0000 -0.99989662 5.70 2.5386 -0.0001 -0.99989670 6.00 2.5386 -0.0001 -0.99989672 6.50 2.5385 -0.0000 -0.99989669 7.00 2.5385 -0.0000 -0.99989666 7.50 2.5385 -0.0000 -0.99989665 8.00 2.5385 -0.0000 -0.99989665 8.50 2.5385 -0.0000 -0.99989664 9.00 2.5385 -0.0000 -0.99989664 # CCSD singlet results: # CCSD results # RHH(Angstrom) dmax(bohr) DE(mH) E(Hartree) 0.60 2.1602 -155.4664 -1.15536308 0.65 2.2092 -167.0999 -1.16699655 0.70 2.2672 -172.6955 -1.17259214 0.75 2.3211 -173.9293 -1.17382593 0.80 2.3706 -172.0074 -1.17190408 0.85 2.4164 -167.8123 -1.16770896 0.90 2.4696 -161.9982 -1.16189488 0.95 2.5203 -155.0559 -1.15495250 1.00 2.5667 -147.3565 -1.14725315 1.05 2.6095 -139.1833 -1.13907991 1.10 2.6489 -130.7533 -1.13064996 1.20 2.7377 -113.7555 -1.11365212 1.30 2.8122 -97.2989 -1.09719553 1.40 2.8726 -81.9426 -1.08183922 1.50 2.9236 -68.0082 -1.06790488 1.70 2.9956 -44.9476 -1.04484426 2.00 2.9808 -22.0318 -1.02192846 2.20 2.9020 -13.0520 -1.01294863 2.40 2.8161 -7.5325 -1.00742918 2.50 2.7718 -5.6845 -1.00558110 2.60 2.7296 -4.2771 -1.00417378 2.70 2.6908 -3.2118 -1.00310845 2.80 2.6566 -2.4090 -1.00230568 2.90 2.6337 -1.8062 -1.00170286 3.00 2.6151 -1.3547 -1.00125129 3.10 2.5997 -1.0170 -1.00091361 3.20 2.5872 -0.7647 -1.00066136 3.30 2.5771 -0.5764 -1.00047303 3.40 2.5690 -0.4358 -1.00033242 3.50 2.5625 -0.3308 -1.00022742 3.70 2.5532 -0.1935 -1.00009012 4.00 2.5456 -0.0909 -0.99998758 4.20 2.5428 -0.0572 -0.99995381 4.50 2.5406 -0.0304 -0.99992705 4.70 2.5399 -0.0209 -0.99991751 5.00 2.5391 -0.0127 -0.99990935 5.20 2.5389 -0.0095 -0.99990614 5.50 2.5387 -0.0064 -0.99990307 5.70 2.5387 -0.0051 -0.99990171 6.00 2.5386 -0.0036 -0.99990026 6.50 2.5385 -0.0022 -0.99989879 7.00 2.5385 -0.0013 -0.99989798 7.50 2.5385 -0.0009 -0.99989752 8.00 2.5385 -0.0006 -0.99989724 8.50 2.5385 -0.0004 -0.99989704 9.00 2.5385 -0.0003 -0.99989692