---XYZ COORDINATES OF ALL THE COMPUTED STRUCTURES IN THE THESIS--- ==ALL THESE COMPOUNDS BELOW WERE MODELLED IN DCM SOLVENT== ======================================================================== CALCULATED DATA FOR: fluoronium OPTIMIZED CARTESIAN COORDINATES: FRONTIER MO ENERGIES: HOMO = -0.84323 LUMO = -0.70576 SINGLE POINT ENERGY: -99.03125246 LOWEST FREQUENCY: try - EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -99.03125246 0.000000 0.001416 0.002360 -0.014159 -99.031252 -99.029836 -99.028892 -99.045411 DETAILED DEFINITIONS OF ENERGIES: Espe = -99.03125246 Ezpe = 0.000000 Ecor = 0.001416 Hcor = 0.002360 Gcor = -0.014159 Espzp = -99.031252 delE(T) = -99.029836 delH(T) = -99.028892 delG(T) = -99.045411 *** ======================================================================== CALCULATED DATA FOR: Pyridine F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 -1.815993 0.000000 -0.000119 6 -1.122704 1.202166 -0.000063 6 0.253346 1.189009 0.000026 6 0.253346 -1.189009 0.000026 6 -1.122705 -1.202165 -0.000063 1 -2.898296 0.000000 -0.000193 1 -1.632531 2.155280 -0.000090 1 0.897253 2.056874 0.000083 1 0.897252 -2.056874 0.000082 1 -1.632531 -2.155280 -0.000089 7 0.853327 -0.000000 0.000053 9 2.191536 0.000000 0.000111 FRONTIER MO ENERGIES: HOMO = -0.36360 LUMO = -0.12113 SINGLE POINT ENERGY: -347.6232355 LOWEST FREQUENCY: 229.1118 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -347.6232355 0.093922 0.099036 0.099980 0.065110 -347.529314 -347.524200 -347.523256 -347.558126 DETAILED DEFINITIONS OF ENERGIES: Espe = -347.6232355 Ezpe = 0.093922 Ecor = 0.099036 Hcor = 0.099980 Gcor = 0.065110 Espzp = -347.529314 delE(T) = -347.524200 delH(T) = -347.523256 delG(T) = -347.558126 *** ======================================================================== CALCULATED DATA FOR: Pyridine OPTIMIZED CARTESIAN COORDINATES: 6 0.000198 1.376653 -0.000002 6 -1.191435 0.668447 -0.000018 6 -1.136976 -0.717838 0.000031 6 1.136759 -0.718161 -0.000018 6 1.191609 0.668162 0.000014 1 0.000298 2.460677 0.000003 1 -2.148241 1.176303 -0.000023 1 -2.054465 -1.300151 0.000019 1 2.054135 -1.300662 0.000019 1 2.148584 1.175698 0.000027 7 -0.000178 -1.410777 -0.000013 FRONTIER MO ENERGIES: HOMO = -0.27942 LUMO = -0.03218 SINGLE POINT ENERGY: -248.0828599 LOWEST FREQUENCY: 384.2661 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -248.0828599 0.089193 0.093458 0.094402 0.061807 -247.993666 -247.989402 -247.988458 -248.021053 DETAILED DEFINITIONS OF ENERGIES: Espe = -248.0828599 Ezpe = 0.089193 Ecor = 0.093458 Hcor = 0.094402 Gcor = 0.061807 Espzp = -247.993666 delE(T) = -247.989402 delH(T) = -247.988458 delG(T) = -248.021053 *** ======================================================================== CALCULATED DATA FOR: BiPh3 F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 -2.128740 -0.314423 0.105615 6 -3.035349 0.607548 -0.398293 6 -2.516433 -1.429287 0.834066 6 -4.385906 0.391980 -0.161802 1 -2.711825 1.473242 -0.965623 6 -3.872682 -1.623184 1.061765 1 -1.793208 -2.138827 1.219461 6 -4.799725 -0.716888 0.565139 1 -5.113783 1.096445 -0.547212 1 -4.200261 -2.487899 1.627058 1 -5.856522 -0.876160 0.746065 6 1.336562 -1.677390 0.106686 6 2.482845 -1.449500 0.853630 6 1.013887 -2.922230 -0.415188 6 3.338924 -2.519162 1.081490 1 2.718084 -0.469252 1.253293 6 1.885366 -3.976007 -0.177794 1 0.112051 -3.079210 -0.995357 6 3.040165 -3.773507 0.566942 1 4.241903 -2.365609 1.660807 1 1.656433 -4.957273 -0.577006 1 3.714585 -4.602590 0.747549 6 0.791210 1.991135 0.102574 6 2.033265 2.319128 -0.421753 6 0.032140 2.879725 0.849388 6 2.524994 3.595528 -0.186822 1 2.611950 1.610264 -1.002909 6 0.544988 4.150319 1.075074 1 -0.938089 2.604858 1.248428 6 1.783973 4.503778 0.558342 1 3.491793 3.876502 -0.588024 1 -0.030571 4.862861 1.654302 1 2.176788 5.498035 0.737453 83 -0.005150 -0.002720 -0.261711 9 -0.007642 -0.005001 -2.276733 FRONTIER MO ENERGIES: HOMO = -0.30289 LUMO = -0.09996 SINGLE POINT ENERGY: -1008.593483 LOWEST FREQUENCY: 13.7955 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1008.593483 0.273098 0.292159 0.293104 0.220190 -1008.320386 -1008.301324 -1008.300380 -1008.373294 DETAILED DEFINITIONS OF ENERGIES: Espe = -1008.593483 Ezpe = 0.273098 Ecor = 0.292159 Hcor = 0.293104 Gcor = 0.220190 Espzp = -1008.320386 delE(T) = -1008.301324 delH(T) = -1008.300380 delG(T) = -1008.373294 *** ======================================================================== CALCULATED DATA FOR: BiPh3 OPTIMIZED CARTESIAN COORDINATES: 6 1.898471 0.091374 0.036599 6 2.995104 -0.648754 -0.401759 6 2.017182 0.844929 1.201377 6 4.186751 -0.642806 0.314500 1 2.930235 -1.243685 -1.308883 6 3.209035 0.855381 1.917758 1 1.176418 1.428940 1.562488 6 4.294908 0.110530 1.476274 1 5.031563 -1.226277 -0.036475 1 3.287875 1.446189 2.824558 1 5.224015 0.117836 2.035782 6 -1.028046 1.598776 0.035866 6 -1.746628 1.324037 1.196386 6 -0.929427 2.919406 -0.398671 6 -2.352256 2.350967 1.912316 1 -1.836947 0.303254 1.554475 6 -1.530925 3.948368 0.317199 1 -0.376726 3.161496 -1.302559 6 -2.244045 3.664595 1.474726 1 -2.908588 2.123165 2.815738 1 -1.443279 4.972346 -0.030851 1 -2.715486 4.465533 2.033836 6 -0.870136 -1.689509 0.035864 6 -2.063663 -2.263009 -0.398823 6 -0.272889 -2.175880 1.195779 6 -2.654848 -3.298450 0.316329 1 -2.549389 -1.904060 -1.302269 6 -0.860177 -3.213915 1.910973 1 0.656659 -1.744767 1.554133 6 -2.052565 -3.775608 1.473266 1 -3.585941 -3.733390 -0.031825 1 -0.384875 -3.582931 2.814006 1 -2.511049 -4.584345 2.031916 83 0.000367 -0.000023 -1.167588 FRONTIER MO ENERGIES: HOMO = -0.24333 LUMO = -0.02199 SINGLE POINT ENERGY: -908.9935173 LOWEST FREQUENCY: 19.4347 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -908.9935173 0.270274 0.287717 0.288661 0.219646 -908.723243 -908.705800 -908.704856 -908.773872 DETAILED DEFINITIONS OF ENERGIES: Espe = -908.9935173 Ezpe = 0.270274 Ecor = 0.287717 Hcor = 0.288661 Gcor = 0.219646 Espzp = -908.723243 delE(T) = -908.705800 delH(T) = -908.704856 delG(T) = -908.773872 *** ======================================================================== CALCULATED DATA FOR: N3TMS2 Bi F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 1.238358 2.048214 -0.167421 6 2.359720 1.122907 -0.032193 6 3.667259 1.687129 -0.135193 6 3.850853 3.010431 -0.390166 6 2.750715 3.873664 -0.624264 6 1.479459 3.404122 -0.508695 1 4.525563 1.044896 0.002141 1 4.858310 3.406403 -0.451974 1 2.925770 4.899400 -0.924530 1 0.645576 4.047533 -0.749517 7 0.023067 1.497417 -0.021758 6 -1.152672 2.066606 0.227362 6 -1.335184 3.415463 0.645986 6 -2.319948 1.182809 0.133374 6 -2.580996 3.923549 0.819316 1 -0.470862 4.017712 0.884306 6 -3.604410 1.808350 0.230606 6 -3.725509 3.118597 0.561374 1 -2.709050 4.939644 1.171457 1 -4.490226 1.206060 0.086257 1 -4.712906 3.552842 0.670262 7 2.121779 -0.155742 0.215959 7 -2.148931 -0.112998 -0.004484 14 3.350325 -1.436409 0.428655 14 -3.424165 -1.368683 -0.062437 6 2.436803 -3.063493 0.417250 1 3.174630 -3.851878 0.596269 1 1.677363 -3.126183 1.198177 1 1.974229 -3.281558 -0.551150 6 4.168014 -1.152331 2.079222 1 4.910674 -1.934939 2.259918 1 4.674741 -0.185523 2.121849 1 3.427298 -1.189507 2.881958 6 4.577797 -1.473108 -0.982366 1 5.097020 -2.436189 -0.954143 1 4.061088 -1.400762 -1.943537 1 5.333292 -0.687405 -0.938413 6 -2.539595 -2.994472 -0.302065 1 -3.296758 -3.784583 -0.280247 1 -2.035072 -3.067598 -1.270358 1 -1.823849 -3.204723 0.496539 6 -4.556001 -1.090779 -1.520066 1 -5.210536 -1.962124 -1.620429 1 -5.188365 -0.206531 -1.426849 1 -3.972348 -1.001378 -2.440355 6 -4.316027 -1.367595 1.573369 1 -3.605941 -1.533314 2.387719 1 -4.847242 -0.433055 1.763320 1 -5.045753 -2.182562 1.585125 83 0.001652 -0.771664 -0.434613 9 -0.149253 -1.560716 1.434603 FRONTIER MO ENERGIES: HOMO = -0.23502 LUMO = -0.16061 SINGLE POINT ENERGY: -1758.350607 LOWEST FREQUENCY: 24.2522 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1758.350607 0.401392 0.431811 0.432755 0.340049 -1757.949216 -1757.918796 -1757.917852 -1758.010558 DETAILED DEFINITIONS OF ENERGIES: Espe = -1758.350607 Ezpe = 0.401392 Ecor = 0.431811 Hcor = 0.432755 Gcor = 0.340049 Espzp = -1757.949216 delE(T) = -1757.918796 delH(T) = -1757.917852 delG(T) = -1758.010558 *** ======================================================================== CALCULATED DATA FOR: N3TMS2-Bi OPTIMIZED CARTESIAN COORDINATES: 6 1.209688 1.960388 -0.204727 6 2.369164 1.127745 -0.098964 6 3.633376 1.739101 -0.249107 6 3.760065 3.068139 -0.581579 6 2.618877 3.842618 -0.803710 6 1.368121 3.293954 -0.617432 1 4.524344 1.135833 -0.128800 1 4.747018 3.501132 -0.702911 1 2.708498 4.870997 -1.134453 1 0.497384 3.893214 -0.839590 7 -0.000003 1.333927 0.000002 6 -1.209697 1.960386 0.204727 6 -1.368133 3.293958 0.617411 6 -2.369169 1.127736 0.098983 6 -2.618891 3.842618 0.803692 1 -0.497398 3.893227 0.839551 6 -3.633383 1.739086 0.249134 6 -3.760076 3.068128 0.581587 1 -2.708515 4.871002 1.134417 1 -4.524349 1.135809 0.128852 1 -4.747031 3.501115 0.702926 7 2.177864 -0.197063 0.096139 7 -2.177863 -0.197074 -0.096106 14 3.431926 -1.411367 0.264967 14 -3.431921 -1.411374 -0.264993 6 2.587013 -3.068949 0.490537 1 3.366100 -3.828809 0.608004 1 1.958779 -3.102946 1.384969 1 1.982343 -3.356497 -0.374520 6 4.478003 -1.080870 1.783334 1 5.208519 -1.885867 1.909472 1 5.023535 -0.136824 1.721966 1 3.847975 -1.051781 2.676793 6 4.501777 -1.524222 -1.269846 1 5.200468 -2.360358 -1.167573 1 3.879683 -1.709811 -2.150136 1 5.084275 -0.618758 -1.450790 6 -2.587001 -3.068951 -0.490573 1 -3.366081 -3.828819 -0.608032 1 -1.958775 -3.102940 -1.385011 1 -1.982320 -3.356495 0.374478 6 -4.477951 -1.080834 -1.783382 1 -5.208522 -1.885781 -1.909522 1 -5.023416 -0.136748 -1.722036 1 -3.847905 -1.051802 -2.676831 6 -4.501818 -1.524264 1.269786 1 -3.879744 -1.709805 2.150101 1 -5.084373 -0.618831 1.450697 1 -5.200459 -2.360441 1.167502 83 0.000002 -0.844021 0.000017 FRONTIER MO ENERGIES: HOMO = -0.20273 LUMO = -0.08906 SINGLE POINT ENERGY: -1658.710776 LOWEST FREQUENCY: 13.4065 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1658.710776 0.398596 0.427335 0.428279 0.338229 -1658.312180 -1658.283441 -1658.282497 -1658.372547 DETAILED DEFINITIONS OF ENERGIES: Espe = -1658.710776 Ezpe = 0.398596 Ecor = 0.427335 Hcor = 0.428279 Gcor = 0.338229 Espzp = -1658.312180 delE(T) = -1658.283441 delH(T) = -1658.282497 delG(T) = -1658.372547 *** ======================================================================== CALCULATED DATA FOR: 4,4'-NMe2 N3TMS2 Bi F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 1.222381 1.454776 -0.204865 6 2.356176 0.564916 0.018301 6 3.631286 1.139716 0.007404 6 3.848125 2.492156 -0.274875 6 2.722142 3.307588 -0.638301 6 1.468099 2.800387 -0.587298 1 4.474609 0.509026 0.237478 1 2.872742 4.314211 -1.001121 1 0.640231 3.410574 -0.922545 7 0.011429 0.902663 -0.090350 6 -1.172988 1.474192 0.096780 6 -1.364894 2.827783 0.495222 6 -2.343638 0.608431 -0.022244 6 -2.598720 3.365689 0.617190 1 -0.504605 3.420388 0.774218 6 -3.600571 1.215993 0.048817 6 -3.766677 2.576075 0.329220 1 -2.701276 4.378769 0.978608 1 -4.472255 0.598193 -0.094079 7 2.108544 -0.728836 0.259953 7 -2.150572 -0.701362 -0.202580 14 3.327319 -1.960188 0.594089 14 -3.411981 -1.934022 -0.266923 6 2.450825 -3.612137 0.605691 1 3.183897 -4.377587 0.878389 1 1.638454 -3.648708 1.334405 1 2.057557 -3.886313 -0.378611 6 4.080387 -1.637394 2.274094 1 4.823047 -2.407684 2.502399 1 4.575764 -0.664860 2.323659 1 3.307876 -1.667410 3.047073 6 4.649002 -2.043994 -0.733160 1 5.219753 -2.967945 -0.596486 1 4.192149 -2.076848 -1.726426 1 5.354042 -1.211211 -0.709897 6 -2.544145 -3.576403 -0.495199 1 -3.310192 -4.358073 -0.505322 1 -2.004724 -3.645323 -1.444642 1 -1.858114 -3.807272 0.324778 6 -4.549834 -1.674032 -1.729975 1 -5.218587 -2.536112 -1.815866 1 -5.169093 -0.778657 -1.648361 1 -3.969541 -1.604524 -2.654274 6 -4.360555 -1.969468 1.342950 1 -3.677080 -2.151667 2.176713 1 -4.896361 -1.038076 1.537271 1 -5.092595 -2.782254 1.318429 83 0.008532 -1.392929 -0.400317 9 -0.233391 -2.059835 1.520807 7 -4.983777 3.137541 0.386929 7 5.081156 3.025018 -0.253335 6 -6.165840 2.322547 0.196217 1 -7.049184 2.947267 0.295373 1 -6.171019 1.866130 -0.798306 1 -6.217645 1.524142 0.942788 6 -5.154262 4.547969 0.685113 1 -4.542582 5.165575 0.024951 1 -6.196145 4.813904 0.527082 1 -4.893349 4.773937 1.723539 6 6.229202 2.180630 0.001627 1 7.133804 2.779008 -0.064647 1 6.177914 1.736187 1.000773 1 6.292322 1.371203 -0.732005 6 5.299092 4.435892 -0.512176 1 4.656486 5.054713 0.117037 1 6.333125 4.677600 -0.280026 1 5.113209 4.687183 -1.561147 FRONTIER MO ENERGIES: HOMO = -0.21918 LUMO = -0.13634 SINGLE POINT ENERGY: -2026.115168 LOWEST FREQUENCY: 12.9727 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -2026.115168 0.547336 0.587027 0.587972 0.472873 -2025.567832 -2025.528141 -2025.527197 -2025.642295 DETAILED DEFINITIONS OF ENERGIES: Espe = -2026.115168 Ezpe = 0.547336 Ecor = 0.587027 Hcor = 0.587972 Gcor = 0.472873 Espzp = -2025.567832 delE(T) = -2025.528141 delH(T) = -2025.527197 delG(T) = -2025.642295 *** ======================================================================== CALCULATED DATA FOR: 4,4'-NMe2 N3TMS2 Bi OPTIMIZED CARTESIAN COORDINATES: 6 -1.216754 -1.350824 -0.137585 6 -2.378518 -0.529124 0.013452 6 -3.647832 -1.137649 -0.063705 6 -3.821847 -2.479243 -0.388220 6 -2.659132 -3.242022 -0.653442 6 -1.409460 -2.685730 -0.529607 1 -4.512885 -0.513937 0.101279 1 -2.735732 -4.270065 -0.979484 1 -0.557688 -3.295026 -0.794521 7 -0.000012 -0.725566 0.000005 6 1.216716 -1.350848 0.137598 6 1.409392 -2.685758 0.529626 6 2.378498 -0.529172 -0.013441 6 2.659051 -3.242080 0.653458 1 0.557606 -3.295033 0.794544 6 3.647798 -1.137726 0.063717 6 3.821784 -2.479319 0.388223 1 2.735616 -4.270119 0.979500 1 4.512883 -0.514047 -0.101259 7 -2.187697 0.795469 0.194645 7 2.187703 0.795425 -0.194638 14 -3.440564 1.997825 0.404964 14 3.440589 1.997760 -0.404963 6 -2.604742 3.665407 0.592066 1 -3.383332 4.421111 0.736138 1 -1.942318 3.705517 1.461169 1 -2.034177 3.951861 -0.296199 6 -4.434723 1.675676 1.962003 1 -5.157103 2.484122 2.111402 1 -4.986053 0.733600 1.923597 1 -3.774022 1.646544 2.833119 6 -4.575576 2.098315 -1.085560 1 -5.275702 2.929869 -0.958317 1 -3.992191 2.283695 -1.992084 1 -5.158008 1.187266 -1.238125 6 2.604791 3.665351 -0.592081 1 3.383391 4.421044 -0.736156 1 1.942370 3.705462 -1.461187 1 2.034225 3.951819 0.296179 6 4.434748 1.675586 -1.961998 1 5.157132 2.484026 -2.111405 1 4.986072 0.733508 -1.923581 1 3.774048 1.646448 -2.833114 6 4.575599 2.098251 1.085563 1 3.992215 2.283653 1.992083 1 5.158015 1.187194 1.238142 1 5.275739 2.929791 0.958311 83 0.000010 1.453513 0.000000 7 5.075784 -3.039179 0.496482 7 -5.075813 -3.039188 -0.496523 6 5.205289 -4.478136 0.519596 1 4.811977 -4.953086 -0.390162 1 6.259321 -4.735063 0.612892 1 4.686928 -4.910051 1.378674 6 6.210207 -2.281418 0.028102 1 7.118220 -2.858017 0.196642 1 6.144070 -2.040535 -1.043245 1 6.307525 -1.340636 0.577192 6 -5.205108 -4.478161 -0.519533 1 -4.811870 -4.952974 0.390329 1 -6.259086 -4.735255 -0.612985 1 -4.686529 -4.910058 -1.378490 6 -6.210374 -2.281588 -0.028196 1 -7.118285 -2.858338 -0.196767 1 -6.144323 -2.040682 1.043152 1 -6.307837 -1.340836 -0.577306 FRONTIER MO ENERGIES: HOMO = -0.17513 LUMO = -0.08138 SINGLE POINT ENERGY: -1926.440212 LOWEST FREQUENCY: 15.5413 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1926.440212 0.543939 0.581833 0.582777 0.472256 -1925.896273 -1925.858379 -1925.857435 -1925.967956 DETAILED DEFINITIONS OF ENERGIES: Espe = -1926.440212 Ezpe = 0.543939 Ecor = 0.581833 Hcor = 0.582777 Gcor = 0.472256 Espzp = -1925.896273 delE(T) = -1925.858379 delH(T) = -1925.857435 delG(T) = -1925.967956 *** ======================================================================== CALCULATED DATA FOR: 4,4'-CF3 N3TMS2 Bi F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 1.220936 1.325355 -0.133017 6 2.336928 0.411065 0.082118 6 3.648412 0.980947 0.033841 6 3.828892 2.298153 -0.234908 6 2.740425 3.156608 -0.538179 6 1.471414 2.676970 -0.481850 1 4.503104 0.348771 0.220766 1 2.926442 4.178556 -0.844367 1 0.650203 3.313438 -0.777739 7 0.004930 0.765567 -0.052838 6 -1.187159 1.328553 0.116775 6 -1.405935 2.676764 0.517065 6 -2.336984 0.435472 -0.044050 6 -2.660300 3.178826 0.611859 1 -0.564977 3.288290 0.809085 6 -3.633034 1.051142 -0.034683 6 -3.776781 2.358829 0.282393 1 -2.819033 4.194497 0.952385 1 -4.502744 0.445553 -0.240637 7 2.100229 -0.859548 0.347489 7 -2.156514 -0.856861 -0.161754 14 3.333309 -2.118194 0.687191 14 -3.423647 -2.125595 -0.288876 6 2.431687 -3.747976 0.739276 1 3.169893 -4.520620 0.975801 1 1.655275 -3.771230 1.505089 1 1.990543 -4.020545 -0.224952 6 4.073792 -1.722651 2.350384 1 4.795724 -2.500371 2.616545 1 4.592920 -0.761764 2.356599 1 3.295469 -1.700497 3.117170 6 4.609914 -2.206809 -0.674871 1 5.167102 -3.141243 -0.555589 1 4.123607 -2.230782 -1.654084 1 5.331402 -1.388384 -0.669291 6 -2.507872 -3.739296 -0.473592 1 -3.255959 -4.537830 -0.500901 1 -1.942942 -3.805004 -1.408613 1 -1.842990 -3.944136 0.369294 6 -4.470203 -1.848839 -1.807504 1 -5.091991 -2.736523 -1.959593 1 -5.134499 -0.985830 -1.738787 1 -3.836182 -1.727566 -2.689860 6 -4.397914 -2.109544 1.297397 1 -3.732666 -2.270216 2.149549 1 -4.936387 -1.172177 1.450785 1 -5.129891 -2.922242 1.276183 83 0.025190 -1.511622 -0.440124 9 -0.250528 -2.270895 1.421481 6 -5.143207 2.984008 0.345005 6 5.211883 2.888300 -0.263291 9 -5.222314 4.041702 -0.474988 9 -5.412218 3.427744 1.581384 9 -6.116336 2.139068 0.002995 9 6.166043 1.987877 -0.022614 9 5.474618 3.442242 -1.455953 9 5.337699 3.859612 0.653003 FRONTIER MO ENERGIES: HOMO = -0.24388 LUMO = -0.17133 SINGLE POINT ENERGY: -2432.108597 LOWEST FREQUENCY: 16.5523 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -2432.108597 0.410331 0.448290 0.449234 0.336518 -2431.698267 -2431.660307 -2431.659363 -2431.772080 DETAILED DEFINITIONS OF ENERGIES: Espe = -2432.108597 Ezpe = 0.410331 Ecor = 0.448290 Hcor = 0.449234 Gcor = 0.336518 Espzp = -2431.698267 delE(T) = -2431.660307 delH(T) = -2431.659363 delG(T) = -2431.772080 *** ======================================================================== CALCULATED DATA FOR: 4,4'-CF3 N3TMS2 Bi OPTIMIZED CARTESIAN COORDINATES: 6 -1.218745 -1.206707 -0.117835 6 -2.364187 -0.371209 0.071451 6 -3.635648 -0.976960 0.015212 6 -3.780642 -2.305333 -0.310402 6 -2.664397 -3.087871 -0.616812 6 -1.407092 -2.538789 -0.520940 1 -4.515360 -0.378073 0.203481 1 -2.783962 -4.113935 -0.943078 1 -0.557526 -3.139660 -0.809487 7 0.000001 -0.581640 0.000034 6 1.218751 -1.206699 0.117899 6 1.407109 -2.538770 0.521036 6 2.364187 -0.371202 -0.071429 6 2.664418 -3.087848 0.616891 1 0.557550 -3.139632 0.809621 6 3.635649 -0.976952 -0.015215 6 3.780653 -2.305318 0.310430 1 2.783992 -4.113902 0.943184 1 4.515356 -0.378070 -0.203525 7 -2.159504 0.951784 0.253590 7 2.159498 0.951789 -0.253576 14 -3.405916 2.163853 0.518939 14 3.405901 2.163854 -0.518979 6 -2.547983 3.820438 0.682344 1 -3.316742 4.577877 0.864916 1 -1.851042 3.852659 1.524459 1 -2.015489 4.113266 -0.227198 6 -4.327901 1.817318 2.110717 1 -5.044821 2.621992 2.300569 1 -4.879566 0.875088 2.084965 1 -3.629593 1.779838 2.951434 6 -4.584035 2.264728 -0.933549 1 -5.275004 3.099941 -0.782981 1 -4.028801 2.448089 -1.857803 1 -5.177645 1.358277 -1.067979 6 2.547951 3.820424 -0.682452 1 3.316703 4.577868 -0.865033 1 1.851025 3.852606 -1.524581 1 2.015435 4.113273 0.227070 6 4.327896 1.817267 -2.110742 1 5.044483 2.622179 -2.300844 1 4.879941 0.875265 -2.084792 1 3.629547 1.779302 -2.951402 6 4.584022 2.264785 0.933503 1 4.028797 2.448248 1.857742 1 5.177575 1.358306 1.068000 1 5.275043 3.099943 0.782874 83 -0.000003 1.601871 0.000024 6 5.135268 -2.934710 0.353812 6 -5.135253 -2.934728 -0.353849 9 5.307309 -3.829003 -0.641451 9 5.342417 -3.611871 1.498411 9 6.131271 -2.045685 0.243508 9 -5.342456 -3.611637 -1.498591 9 -5.307231 -3.829246 0.641221 9 -6.131260 -2.045739 -0.243298 FRONTIER MO ENERGIES: HOMO = -0.21250 LUMO = -0.09710 SINGLE POINT ENERGY: -2332.482295 LOWEST FREQUENCY: 12.6397 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -2332.482295 0.407827 0.444015 0.444959 0.335279 -2332.074468 -2332.038281 -2332.037337 -2332.147017 DETAILED DEFINITIONS OF ENERGIES: Espe = -2332.482295 Ezpe = 0.407827 Ecor = 0.444015 Hcor = 0.444959 Gcor = 0.335279 Espzp = -2332.074468 delE(T) = -2332.038281 delH(T) = -2332.037337 delG(T) = -2332.147017 *** ======================================================================== CALCULATED DATA FOR: Ph2Bi(III)CN2tBu2 F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 -0.371837 -0.120721 4.641985 6 -1.538444 -0.004441 3.897895 6 -1.460630 0.035732 2.504859 6 -0.230759 -0.037059 1.893677 6 0.941439 -0.153856 2.618373 6 0.864207 -0.196898 4.012550 1 -0.425772 -0.153467 5.723507 1 -2.503869 0.053580 4.389890 1 1.772584 -0.289014 4.598986 6 2.216637 -0.226745 1.903945 6 -2.645859 0.151878 1.656915 1 -3.606594 0.212915 2.163547 1 3.119076 -0.329114 2.507795 7 2.245164 -0.165486 0.636272 7 -2.556735 0.180734 0.389503 6 3.519293 -0.180749 -0.108605 6 3.945243 1.274685 -0.307180 1 4.871164 1.303547 -0.885504 1 3.181559 1.837338 -0.846096 1 4.119371 1.756997 0.657362 6 4.615612 -0.951871 0.618851 1 4.282184 -1.962951 0.866085 1 5.485519 -1.027218 -0.035791 1 4.939286 -0.451452 1.533646 6 3.253919 -0.829916 -1.461450 1 2.927398 -1.864945 -1.344351 1 2.488048 -0.282058 -2.017763 1 4.168167 -0.819686 -2.057582 6 -3.761417 0.303287 -0.465400 6 -3.812726 -0.933083 -1.360466 1 -4.680684 -0.860142 -2.019040 1 -2.915021 -1.009267 -1.971500 1 -3.915262 -1.836232 -0.753888 6 -3.605554 1.580595 -1.288136 1 -2.703226 1.545556 -1.896087 1 -4.469004 1.686888 -1.948139 1 -3.565070 2.452496 -0.630614 6 -5.051671 0.386265 0.342008 1 -5.070520 1.260296 0.997860 1 -5.881020 0.480115 -0.360488 1 -5.221878 -0.513635 0.938427 6 0.428351 2.080302 -0.736366 6 0.607734 2.522821 -2.035636 6 0.660018 2.888670 0.363249 6 1.048423 3.826552 -2.230539 1 0.407282 1.872294 -2.875869 6 1.089190 4.192798 0.150384 1 0.517572 2.525176 1.375428 6 1.287681 4.656707 -1.143184 1 1.202975 4.191096 -3.239854 1 1.270233 4.841805 0.999633 1 1.628991 5.672874 -1.304909 6 0.101804 -2.121279 -0.803388 6 0.006082 -2.576344 -2.106994 6 0.385896 -2.964187 0.257557 6 0.214424 -3.929075 -2.348598 1 -0.225848 -1.895851 -2.914284 6 0.586687 -4.314619 -0.000662 1 0.453282 -2.596081 1.275248 6 0.504428 -4.793483 -1.301230 1 0.148564 -4.304285 -3.363705 1 0.807371 -4.988448 0.819405 1 0.665008 -5.847199 -1.499197 83 -0.173388 0.008769 -0.319913 9 -1.054295 0.123079 -2.277364 FRONTIER MO ENERGIES: HOMO = -0.28944 LUMO = -0.09357 SINGLE POINT ENERGY: -1509.633808 LOWEST FREQUENCY: 18.9163 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1509.633808 0.542791 0.575886 0.576830 0.477571 -1509.091017 -1509.057923 -1509.056978 -1509.156237 DETAILED DEFINITIONS OF ENERGIES: Espe = -1509.633808 Ezpe = 0.542791 Ecor = 0.575886 Hcor = 0.576830 Gcor = 0.477571 Espzp = -1509.091017 delE(T) = -1509.057923 delH(T) = -1509.056978 delG(T) = -1509.156237 *** ======================================================================== CALCULATED DATA FOR: Ph2Bi(III)CN2tBu2 OPTIMIZED CARTESIAN COORDINATES: 6 -0.470407 -3.445287 2.413929 6 -1.533624 -2.833120 1.781857 6 -1.324606 -1.865218 0.791401 6 -0.023521 -1.480691 0.445137 6 1.050199 -2.177972 1.027279 6 0.820304 -3.134640 2.016293 1 -0.643338 -4.188167 3.184219 1 -2.554339 -3.102787 2.027308 1 1.667197 -3.649835 2.459538 83 0.437301 0.280267 -0.933244 6 2.444990 -2.026630 0.591214 6 -2.502938 -1.350462 0.063991 1 -2.286569 -0.840065 -0.877953 1 3.173975 -2.574030 1.196513 7 2.771289 -1.365006 -0.435037 7 -3.682923 -1.540791 0.474578 6 4.153822 -1.299322 -0.909246 6 4.529959 0.178018 -1.004720 1 5.529143 0.277784 -1.435330 1 3.821685 0.716462 -1.637355 1 4.524779 0.644581 -0.017505 6 5.168338 -2.026500 -0.034389 1 4.956812 -3.097016 0.030220 1 6.162707 -1.908640 -0.469542 1 5.193214 -1.613831 0.977809 6 4.146896 -1.912278 -2.310490 1 3.873509 -2.969468 -2.266206 1 3.427873 -1.394712 -2.949497 1 5.138659 -1.828257 -2.761245 6 -4.843427 -1.098118 -0.295284 6 -5.569975 -0.070036 0.572211 1 -6.505066 0.231768 0.093873 1 -5.800016 -0.492129 1.553200 1 -4.948955 0.817711 0.713025 6 -5.728480 -2.331779 -0.473576 1 -5.966262 -2.774483 0.496271 1 -6.661916 -2.057831 -0.971518 1 -5.219916 -3.084300 -1.081915 6 -4.532311 -0.491023 -1.658799 1 -4.006345 -1.201576 -2.302653 1 -5.467255 -0.218627 -2.153071 1 -3.925922 0.413128 -1.568806 6 1.669999 1.439943 0.557480 6 2.201536 2.647288 0.112577 6 1.887136 1.058241 1.876587 6 2.947274 3.454055 0.964589 1 2.045906 2.973304 -0.912830 6 2.632487 1.861700 2.732476 1 1.479914 0.126575 2.255122 6 3.167311 3.060345 2.277895 1 3.359094 4.389488 0.599930 1 2.794641 1.548955 3.759027 1 3.750818 3.685580 2.944947 6 -1.332015 1.554704 -0.235792 6 -1.696261 1.676090 1.104351 6 -2.007966 2.327500 -1.177163 6 -2.713595 2.537713 1.493058 1 -1.183049 1.091753 1.863032 6 -3.025390 3.197946 -0.794692 1 -1.749576 2.257036 -2.231158 6 -3.380831 3.302739 0.542331 1 -2.988330 2.613912 2.540347 1 -3.541571 3.790726 -1.543116 1 -4.175487 3.976206 0.844794 FRONTIER MO ENERGIES: HOMO = -0.23486 LUMO = -0.05421 SINGLE POINT ENERGY: -1409.998623 LOWEST FREQUENCY: 17.0116 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1409.998623 0.537486 0.569958 0.570903 0.470981 -1409.461137 -1409.428665 -1409.427721 -1409.527642 DETAILED DEFINITIONS OF ENERGIES: Espe = -1409.998623 Ezpe = 0.537486 Ecor = 0.569958 Hcor = 0.570903 Gcor = 0.470981 Espzp = -1409.461137 delE(T) = -1409.428665 delH(T) = -1409.427721 delG(T) = -1409.527642 *** ======================================================================== CALCULATED DATA FOR: Bi(I)CN2tBu2 F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 -0.000000 4.241676 0.076093 6 1.208857 3.555894 0.044376 6 1.205880 2.162620 -0.032498 6 0.000001 1.489475 -0.084634 6 -1.205879 2.162619 -0.032497 6 -1.208857 3.555893 0.044377 1 -0.000000 5.323369 0.137639 1 2.147636 4.098280 0.086884 1 -2.147636 4.098278 0.086886 6 -2.430120 1.358202 -0.019259 6 2.430121 1.358203 -0.019262 1 3.383843 1.884351 0.002495 1 -3.383842 1.884351 0.002496 7 -2.358969 0.088321 -0.016684 7 2.358969 0.088322 -0.016688 6 -3.539225 -0.790856 0.009106 6 -3.402929 -1.672068 1.249115 1 -4.235338 -2.377380 1.286642 1 -2.472654 -2.244900 1.228850 1 -3.415964 -1.065412 2.156928 6 -4.855312 -0.028407 0.057358 1 -4.992782 0.599453 -0.826552 1 -5.673113 -0.749931 0.085488 1 -4.927666 0.595405 0.951685 6 -3.484810 -1.648354 -1.253936 1 -3.539975 -1.023957 -2.148347 1 -2.566731 -2.240434 -1.294666 1 -4.329008 -2.340461 -1.259122 6 3.539224 -0.790857 0.009106 6 3.484798 -1.648377 -1.253920 1 4.328994 -2.340486 -1.259099 1 2.566718 -2.240456 -1.294632 1 3.539958 -1.023997 -2.148342 6 3.402936 -1.672045 1.249133 1 2.472662 -2.244879 1.228884 1 4.235345 -2.377356 1.286669 1 3.415975 -1.065372 2.156935 6 4.855312 -0.028408 0.057333 1 4.927676 0.595418 0.951650 1 5.673113 -0.749933 0.085467 1 4.992774 0.599438 -0.826588 83 0.000001 -0.700899 -0.209567 9 -0.000007 -0.920727 1.816608 FRONTIER MO ENERGIES: HOMO = -0.29291 LUMO = -0.10838 SINGLE POINT ENERGY: -1046.810219 LOWEST FREQUENCY: 31.6889 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1046.810219 0.361351 0.383444 0.384388 0.309979 -1046.448868 -1046.426776 -1046.425832 -1046.500241 DETAILED DEFINITIONS OF ENERGIES: Espe = -1046.810219 Ezpe = 0.361351 Ecor = 0.383444 Hcor = 0.384388 Gcor = 0.309979 Espzp = -1046.448868 delE(T) = -1046.426776 delH(T) = -1046.425832 delG(T) = -1046.500241 *** ======================================================================== CALCULATED DATA FOR: Bi(I)CN2tBu2 OPTIMIZED CARTESIAN COORDINATES: 6 0.000124 4.191526 -0.000374 6 1.205642 3.496440 -0.000339 6 1.214433 2.101822 -0.000212 6 0.000062 1.394215 -0.000119 6 -1.214281 2.101883 -0.000167 6 -1.205422 3.496511 -0.000292 1 0.000155 5.275206 -0.000471 1 2.146612 4.039424 -0.000411 1 -2.146363 4.039544 -0.000326 6 -2.430084 1.328463 -0.000092 6 2.430230 1.328356 -0.000181 1 3.381331 1.859395 -0.000259 1 -3.381185 1.859490 -0.000124 7 -2.361342 0.044427 0.000004 7 2.361477 0.044340 -0.000079 6 -3.560168 -0.805666 0.000162 6 -3.495112 -1.682758 1.250610 1 -4.347747 -2.365652 1.271625 1 -2.577129 -2.274655 1.262485 1 -3.519708 -1.066309 2.152387 6 -4.870534 -0.026838 -0.000467 1 -4.966584 0.602189 -0.889117 1 -5.700349 -0.736052 -0.000484 1 -4.967137 0.602753 0.887722 6 -3.494614 -1.683918 -1.249437 1 -3.518838 -1.068317 -2.151803 1 -2.576634 -2.275841 -1.260397 1 -4.347237 -2.366835 -1.270160 6 3.560287 -0.805751 0.000089 6 3.494484 -1.684331 -1.249268 1 4.347065 -2.367301 -1.269951 1 2.576466 -2.276201 -1.259914 1 3.518596 -1.068972 -2.151802 6 3.495420 -1.682521 1.250777 1 2.577402 -2.274358 1.262965 1 4.348023 -2.365454 1.271810 1 3.520217 -1.065841 2.152390 6 4.870673 -0.026955 -0.000977 1 4.967508 0.602782 0.887084 1 5.700474 -0.736185 -0.001074 1 4.966514 0.601927 -0.889753 83 -0.000111 -0.747458 -0.000002 FRONTIER MO ENERGIES: HOMO = -0.16864 LUMO = -0.05800 SINGLE POINT ENERGY: -947.1317821 LOWEST FREQUENCY: 21.0270 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -947.1317821 0.358074 0.378537 0.379481 0.307835 -946.773709 -946.753245 -946.752301 -946.823947 DETAILED DEFINITIONS OF ENERGIES: Espe = -947.1317821 Ezpe = 0.358074 Ecor = 0.378537 Hcor = 0.379481 Gcor = 0.307835 Espzp = -946.773709 delE(T) = -946.753245 delH(T) = -946.752301 delG(T) = -946.823947 *** CALCULATED DATA FOR: Bi(III)CN2Ph2 F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 -0.104673 3.533760 0.894280 6 1.186179 3.969388 0.640933 6 2.077074 3.171466 -0.069783 6 1.650819 1.946317 -0.560158 6 0.360557 1.492082 -0.283144 6 -0.523037 2.284445 0.438353 1 -0.787866 4.159818 1.459385 1 1.507861 4.940871 0.998981 1 3.088061 3.514872 -0.260090 6 -1.903564 1.785706 0.735780 1 -2.038394 1.763151 1.827559 1 -2.629697 2.518027 0.355369 6 2.613687 1.092755 -1.379504 1 2.198285 0.930895 -2.380456 1 3.584006 1.582115 -1.465125 7 -2.151160 0.485048 0.156725 7 2.594850 -0.158593 -0.701386 6 3.596952 -0.650568 -0.033711 6 3.314015 -1.877250 0.672968 6 4.923192 -0.085975 0.039358 6 4.294394 -2.499660 1.391605 1 2.299396 -2.254093 0.620604 6 5.880054 -0.727694 0.763459 1 5.153692 0.832696 -0.482836 6 5.569544 -1.927045 1.434019 1 4.094675 -3.418999 1.926825 1 6.883722 -0.326931 0.828583 1 6.349936 -2.420483 2.003892 6 -3.392675 -0.086541 0.343553 6 -3.681814 -1.361421 -0.178355 6 -4.421187 0.567077 1.046263 6 -4.922843 -1.943607 -0.014028 1 -2.921267 -1.908629 -0.728140 6 -5.664417 -0.028364 1.204817 1 -4.256213 1.546574 1.474371 6 -5.932708 -1.283768 0.680613 1 -5.103481 -2.927494 -0.433358 1 -6.433621 0.506072 1.752418 1 -6.905501 -1.742875 0.810071 83 -0.461148 -0.506635 -0.732386 9 0.174288 -1.306296 1.076523 FRONTIER MO ENERGIES: HOMO = -0.22201 LUMO = -0.19696 SINGLE POINT ENERGY: -1195.389303 LOWEST FREQUENCY: 19.8568 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1195.389303 0.320112 0.341357 0.342301 0.266409 -1195.069192 -1195.047947 -1195.047003 -1195.122894 DETAILED DEFINITIONS OF ENERGIES: Espe = -1195.389303 Ezpe = 0.320112 Ecor = 0.341357 Hcor = 0.342301 Gcor = 0.266409 Espzp = -1195.069192 delE(T) = -1195.047947 delH(T) = -1195.047003 delG(T) = -1195.122894 *** CALCULATED DATA FOR: Bi(III)CN2Ph2 OPTIMIZED CARTESIAN COORDINATES: 6 -1.212080 3.841955 0.271486 6 0.000002 4.521078 0.345039 6 1.212084 3.841953 0.271489 6 1.216884 2.463970 0.090521 6 0.000001 1.806982 -0.030985 6 -1.216882 2.463972 0.090518 1 -2.146763 4.384863 0.374913 1 0.000003 5.595839 0.492006 1 2.146767 4.384860 0.374919 6 -2.474309 1.645417 0.077799 1 -3.073908 1.910914 0.961882 1 -3.082051 1.947050 -0.790303 6 2.474310 1.645414 0.077799 1 3.082046 1.947039 -0.790310 1 3.073918 1.910915 0.961875 7 -2.190164 0.233112 0.037464 7 2.190161 0.233110 0.037475 83 -0.000000 -0.334022 -0.326874 6 3.258067 -0.626631 0.134467 6 3.036424 -2.004719 0.338797 6 4.600379 -0.208663 0.033264 6 4.081185 -2.905662 0.396473 1 2.021555 -2.363944 0.479837 6 5.642737 -1.122641 0.099775 1 4.834315 0.837618 -0.115763 6 5.401107 -2.477204 0.275109 1 3.864307 -3.956919 0.555795 1 6.662581 -0.761756 0.011356 1 6.220075 -3.184704 0.331017 6 -3.258070 -0.626628 0.134461 6 -3.036424 -2.004718 0.338771 6 -4.600385 -0.208660 0.033280 6 -4.081182 -2.905663 0.396451 1 -2.021552 -2.363944 0.479790 6 -5.642741 -1.122641 0.099794 1 -4.834326 0.837621 -0.115731 6 -5.401106 -2.477206 0.275111 1 -3.864301 -3.956921 0.555757 1 -6.662586 -0.761756 0.011394 1 -6.220073 -3.184707 0.331022 FRONTIER MO ENERGIES: HOMO = -0.19686 LUMO = -0.10632 SINGLE POINT ENERGY: -1095.786035 LOWEST FREQUENCY: 12.3256 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1095.786035 0.317046 0.336415 0.337359 0.265858 -1095.468989 -1095.449620 -1095.448676 -1095.520177 DETAILED DEFINITIONS OF ENERGIES: Espe = -1095.786035 Ezpe = 0.317046 Ecor = 0.336415 Hcor = 0.337359 Gcor = 0.265858 Espzp = -1095.468989 delE(T) = -1095.449620 delH(T) = -1095.448676 delG(T) = -1095.520177 *** CALCULATED DATA FOR: Bi (III) CN2(4-NMe2Ph)2 F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 -0.814760 4.214897 1.030218 6 0.416405 4.846804 0.984069 6 1.525259 4.197452 0.449068 6 1.402536 2.908768 -0.050426 6 0.163144 2.273386 0.001449 6 -0.946734 2.917405 0.538205 1 -1.674276 4.723686 1.455599 1 0.521620 5.853055 1.374473 1 2.488028 4.698500 0.426280 6 -2.268916 2.210853 0.583241 1 -2.634526 2.207220 1.621971 1 -2.994712 2.812644 0.014740 6 2.608557 2.233144 -0.663350 1 2.588087 2.404068 -1.750337 1 3.522915 2.696017 -0.285377 7 -2.188242 0.868991 0.062233 7 2.541572 0.811057 -0.481190 6 3.566885 0.080828 -0.233464 6 3.335249 -1.343260 -0.040865 6 4.946095 0.538667 -0.130939 6 4.333754 -2.205723 0.195370 1 2.306706 -1.681827 -0.062855 6 5.946241 -0.319613 0.113347 1 5.175538 1.585827 -0.274890 6 5.697454 -1.737700 0.281096 1 4.105010 -3.247682 0.362295 1 6.960951 0.049160 0.156341 6 -3.332164 0.083792 0.105039 6 -3.276841 -1.291658 -0.159375 6 -4.597732 0.594659 0.420615 6 -4.401827 -2.094097 -0.152209 1 -2.319339 -1.768214 -0.352579 6 -5.730034 -0.208918 0.438806 1 -4.719804 1.643119 0.661716 6 -5.676006 -1.573339 0.129319 1 -4.272858 -3.148494 -0.357940 1 -6.671788 0.256158 0.699407 83 -0.283877 0.234109 -0.699910 9 0.254279 -0.736150 1.072427 7 6.694913 -2.552743 0.511912 7 -6.815347 -2.368565 0.094840 6 8.058624 -2.072424 0.726403 1 8.067002 -1.225266 1.408846 1 8.634282 -2.883058 1.164953 1 8.509085 -1.789506 -0.227233 6 6.561040 -4.000570 0.580174 1 5.652173 -4.346081 0.101637 1 7.416621 -4.437120 0.065474 1 6.580864 -4.314983 1.626232 6 -8.007490 -1.860262 0.731523 1 -8.810226 -2.586950 0.610982 1 -7.869621 -1.669126 1.807063 1 -8.334789 -0.929456 0.263055 6 -6.638360 -3.800882 0.148381 1 -6.127737 -4.135103 1.064743 1 -7.616172 -4.279291 0.105714 1 -6.062280 -4.157426 -0.708368 FRONTIER MO ENERGIES: HOMO = -0.18526 LUMO = -0.15391 SINGLE POINT ENERGY: -1463.172515 LOWEST FREQUENCY: 14.7074 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1463.172515 0.467282 0.497268 0.498212 0.402355 -1462.705233 -1462.675247 -1462.674303 -1462.770160 DETAILED DEFINITIONS OF ENERGIES: Espe = -1463.172515 Ezpe = 0.467282 Ecor = 0.497268 Hcor = 0.498212 Gcor = 0.402355 Espzp = -1462.705233 delE(T) = -1462.675247 delH(T) = -1462.674303 delG(T) = -1462.770160 *** CALCULATED DATA FOR: Bi (III) CN2(4-NMe2Ph)2 OPTIMIZED CARTESIAN COORDINATES: 6 -1.209973 4.452854 0.098296 6 0.000505 5.138353 0.099377 6 1.211021 4.453809 0.062521 6 1.215426 3.064201 0.023934 6 0.000398 2.392803 0.022643 6 -1.214448 3.063191 0.059080 1 -2.146281 5.002493 0.127977 1 0.000528 6.222713 0.130316 1 2.147350 5.004200 0.064980 6 -2.480127 2.257368 0.061602 1 -3.045934 2.507568 0.973853 1 -3.115127 2.595999 -0.772841 6 2.480854 2.259123 -0.022712 1 3.036859 2.546209 -0.930207 1 3.125185 2.562465 0.817979 7 -2.225310 0.843935 -0.022425 7 2.224381 0.843790 0.005276 83 0.000889 0.227755 -0.041324 6 3.330075 0.019918 -0.004119 6 3.180624 -1.371498 0.148824 6 4.652535 0.473161 -0.151926 6 4.248986 -2.240921 0.125867 1 2.189900 -1.785703 0.308528 6 5.733179 -0.395700 -0.173067 1 4.858291 1.531065 -0.255786 6 5.568924 -1.782912 -0.056851 1 4.050654 -3.296064 0.261087 1 6.721949 0.029695 -0.285567 6 -3.333717 0.023584 -0.042901 6 -3.184950 -1.369332 -0.183299 6 -4.657796 0.480425 0.077106 6 -4.257305 -2.233619 -0.203011 1 -2.189537 -1.791576 -0.279679 6 -5.742506 -0.383709 0.057803 1 -4.861661 1.536490 0.200952 6 -5.582837 -1.767441 -0.097106 1 -4.057079 -3.291818 -0.308440 1 -6.731102 0.043277 0.165798 7 6.637377 -2.657614 -0.125323 7 -6.662065 -2.629305 -0.161589 6 7.971613 -2.120641 -0.007924 1 8.145752 -1.621123 0.957006 1 8.690380 -2.932556 -0.110367 1 8.174289 -1.398421 -0.802382 6 6.446322 -4.016472 0.322952 1 5.671562 -4.518119 -0.261575 1 7.374042 -4.568882 0.180294 1 6.164998 -4.078815 1.384828 6 -7.956920 -2.135874 0.241138 1 -8.694776 -2.925533 0.105985 1 -7.980787 -1.813306 1.292976 1 -8.262961 -1.288882 -0.377551 6 -6.426646 -4.043139 0.011836 1 -7.374246 -4.572334 -0.078330 1 -5.759992 -4.429503 -0.762753 1 -5.986124 -4.284019 0.990811 FRONTIER MO ENERGIES: HOMO = -0.16717 LUMO = -0.10087 SINGLE POINT ENERGY: -1363.509917 LOWEST FREQUENCY: 12.1224 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1363.509917 0.462721 0.490875 0.491819 0.399763 -1363.047197 -1363.019042 -1363.018098 -1363.110155 DETAILED DEFINITIONS OF ENERGIES: Espe = -1363.509917 Ezpe = 0.462721 Ecor = 0.490875 Hcor = 0.491819 Gcor = 0.399763 Espzp = -1363.047197 delE(T) = -1363.019042 delH(T) = -1363.018098 delG(T) = -1363.110155 *** CALCULATED DATA FOR: Bi (III) CN2(4-CF3Ph)2 F+ adduct OPTIMIZED CARTESIAN COORDINATES: 6 -2.211668 3.403865 0.714826 6 -1.435336 3.830816 1.781822 6 -0.149873 3.336264 1.963814 6 0.378241 2.400930 1.074885 6 -0.386183 1.985498 -0.005593 6 -1.660639 2.522709 -0.210215 1 -3.217155 3.785012 0.577872 1 -1.837277 4.556114 2.479727 1 0.437756 3.662244 2.816059 6 -2.489526 2.114953 -1.431128 1 -3.419164 2.681320 -1.483350 1 -1.911768 2.241258 -2.348922 6 1.739410 1.820732 1.298072 1 2.470101 2.640954 1.327803 1 1.759303 1.355959 2.294713 7 -2.584598 0.739701 -1.115032 7 2.098908 0.865487 0.273644 6 3.334013 0.268170 0.346955 6 3.737646 -0.670215 -0.624867 6 4.250062 0.563192 1.372910 6 4.972618 -1.272022 -0.574564 1 3.072504 -0.932466 -1.441629 6 5.492669 -0.045859 1.417607 1 3.997496 1.271204 2.149687 6 5.866145 -0.964864 0.450795 1 5.247690 -1.988753 -1.340418 1 6.173546 0.203184 2.222490 6 -3.657222 0.158638 -0.621051 6 -3.466829 -1.202986 -0.225584 6 -4.955008 0.753563 -0.501467 6 -4.522252 -1.942149 0.245604 1 -2.464418 -1.609162 -0.298757 6 -5.992413 0.001226 -0.035403 1 -5.118993 1.782940 -0.790186 6 -5.772419 -1.337289 0.332990 1 -4.388234 -2.972810 0.545411 1 -6.984916 0.426357 0.051208 83 0.533027 0.292851 -1.092904 9 -0.261101 -1.091127 0.226227 6 7.194494 -1.640309 0.482188 6 -6.967446 -2.125858 0.825062 9 7.964655 -1.226463 1.496071 9 7.897145 -1.433635 -0.650040 9 7.081955 -2.979365 0.601949 9 -6.634365 -3.335816 1.261920 9 -7.855921 -2.275262 -0.162649 9 -7.575563 -1.480588 1.823538 FRONTIER MO ENERGIES: HOMO = -0.23509 LUMO = -0.20295 SINGLE POINT ENERGY: -1869.145559 LOWEST FREQUENCY: 9.8298 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1869.145559 0.329156 0.357689 0.358633 0.262928 -1868.816403 -1868.787870 -1868.786926 -1868.882631 DETAILED DEFINITIONS OF ENERGIES: Espe = -1869.145559 Ezpe = 0.329156 Ecor = 0.357689 Hcor = 0.358633 Gcor = 0.262928 Espzp = -1868.816403 delE(T) = -1868.787870 delH(T) = -1868.786926 delG(T) = -1868.882631 *** CALCULATED DATA FOR: Bi (III) CN2(4-CF3Ph)2 OPTIMIZED CARTESIAN COORDINATES: 6 -1.213035 4.636503 0.675684 6 -0.000050 5.296154 0.849688 6 1.212951 4.636524 0.675749 6 1.217492 3.309470 0.263159 6 -0.000009 2.697540 0.002264 6 -1.217537 3.309457 0.263079 1 -2.145594 5.147007 0.895569 1 -0.000069 6.329752 1.178562 1 2.145493 5.147043 0.895673 6 -2.460789 2.470948 0.193715 1 -3.040494 2.636923 1.113011 1 -3.096954 2.827149 -0.631445 6 2.460758 2.470971 0.193918 1 3.097072 2.827264 -0.631085 1 3.040294 2.636850 1.113339 7 -2.141666 1.070520 0.016927 7 2.141675 1.070564 0.016940 83 0.000035 0.632981 -0.626950 6 3.162523 0.168327 0.088375 6 2.882123 -1.215245 0.152992 6 4.524225 0.540978 0.094430 6 3.884926 -2.156481 0.176552 1 1.850987 -1.548599 0.212388 6 5.527144 -0.410443 0.126143 1 4.803031 1.585362 0.053604 6 5.223011 -1.764518 0.157182 1 3.628223 -3.208844 0.224128 1 6.562187 -0.088276 0.120478 6 -3.162505 0.168289 0.088310 6 -2.882106 -1.215281 0.153060 6 -4.524215 0.540931 0.094250 6 -3.884902 -2.156524 0.176644 1 -1.850969 -1.548619 0.212541 6 -5.527123 -0.410497 0.125974 1 -4.803028 1.585309 0.053315 6 -5.222987 -1.764572 0.157154 1 -3.628199 -3.208880 0.224320 1 -6.562171 -0.088335 0.120209 6 6.298109 -2.788792 0.246558 6 -6.298140 -2.788774 0.246589 9 7.474877 -2.347818 -0.225686 9 5.997669 -3.909193 -0.435526 9 6.532971 -3.187844 1.518669 9 -5.997283 -3.909679 -0.434452 9 -7.474610 -2.348140 -0.226722 9 -6.533838 -3.186871 1.518869 FRONTIER MO ENERGIES: HOMO = -0.21033 LUMO = -0.10841 SINGLE POINT ENERGY: -1769.559624 LOWEST FREQUENCY: 5.9900 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1769.559624 0.326206 0.353027 0.353971 0.261074 -1769.233419 -1769.206598 -1769.205654 -1769.298551 DETAILED DEFINITIONS OF ENERGIES: Espe = -1769.559624 Ezpe = 0.326206 Ecor = 0.353027 Hcor = 0.353971 Gcor = 0.261074 Espzp = -1769.233419 delE(T) = -1769.206598 delH(T) = -1769.205654 delG(T) = -1769.298551 *** ==ALL COMPOUNDS BEYOND THIS POINT WERE MODELLED IN THE GAS PHASE== CALCULATED DATA FOR: Bi (III) CN2(2,6-Me2Ph)2 OPTIMIZED CARTESIAN COORDINATES: C 1.2107980000 3.8898710000 -0.4949090000 C -0.0000820000 4.5663210000 -0.5859090000 C -1.2109220000 3.8898010000 -0.4949490000 C -1.2163820000 2.5145210000 -0.2997890000 C -0.0000120000 1.8558210000 -0.1952990000 C 1.2163280000 2.5145910000 -0.2997590000 H 2.1453180000 4.4360920000 -0.5814990000 H -0.0001130000 5.6400410000 -0.7381990000 H -2.1454620000 4.4359710000 -0.5815690000 C 2.4687180000 1.6904920000 -0.2171290000 H 3.0637880000 1.8486720000 -1.1326390000 H 3.0999780000 2.0720520000 0.6016210000 C -2.4687220000 1.6903510000 -0.2171990000 H -3.1000520000 2.0718810000 0.6014910000 H -3.0637420000 1.8484910000 -1.1327490000 N 2.1650080000 0.2973120000 -0.0385090000 N -2.1649620000 0.2971710000 -0.0385590000 Bi 0.0000580000 -0.2941690000 0.1050010000 C -3.2738520000 -0.5643190000 0.0438610000 C -3.6287010000 -1.3463390000 -1.0702490000 C -4.0100320000 -0.6730790000 1.2380410000 C -4.7063910000 -2.2185800000 -0.9728590000 C -5.0775610000 -1.5625800000 1.2962210000 C -5.4308110000 -2.3319400000 0.2017410000 H -4.9813310000 -2.8149200000 -1.8370890000 H -5.6361510000 -1.6521200000 2.2228110000 H -6.2666910000 -3.0193800000 0.2639010000 C 3.2738680000 -0.5642280000 0.0438510000 C 3.6286490000 -1.3462380000 -1.0702990000 C 4.0100580000 -0.6730680000 1.2380110000 C 4.7062390000 -2.2186080000 -0.9729190000 C 5.0774790000 -1.5627080000 1.2961810000 C 5.4306390000 -2.3320780000 0.2016810000 H 4.9810990000 -2.8149780000 -1.8371590000 H 5.6360290000 -1.6523580000 2.2227710000 H 6.2664190000 -3.0196380000 0.2638310000 C -3.6587620000 0.1439910000 2.4443910000 H -2.5883620000 0.3536610000 2.4848510000 H -4.1761120000 1.1088610000 2.4392310000 H -3.9499520000 -0.3722590000 3.3607610000 C -2.8604710000 -1.2479390000 -2.3549690000 H -2.6219020000 -0.2128190000 -2.6062290000 H -1.9093210000 -1.7873690000 -2.2982190000 H -3.4300810000 -1.6834790000 -3.1774890000 C 2.8603990000 -1.2477680000 -2.3549990000 H 1.9091690000 -1.7870690000 -2.2982290000 H 2.6219580000 -0.2126280000 -2.6062790000 H 3.4299290000 -1.6833980000 -3.1775390000 C 3.6588180000 0.1439320000 2.4444110000 H 4.1765380000 1.1086120000 2.4394910000 H 2.5884880000 0.3539620000 2.4847010000 H 3.9496480000 -0.3725580000 3.3607710000 *** CALCULATED DATA FOR: Bi (I) CN2(2,6-Me2Ph)2 OPTIMIZED CARTESIAN COORDINATES: 6 1.203974 3.807068 0.000179 6 0.000001 4.501825 0.000174 6 -1.203972 3.807070 0.000178 6 -1.214645 2.413320 0.000194 6 -0.000000 1.701473 0.000208 6 1.214646 2.413318 0.000196 1 2.143609 4.352168 0.000158 1 0.000002 5.584939 0.000172 1 -2.143607 4.352171 0.000157 7 2.327815 0.345811 0.000101 7 -2.327816 0.345813 0.000106 83 -0.000001 -0.434284 0.000103 6 -3.494527 -0.452586 -0.000054 6 -4.040235 -0.861661 -1.221968 6 -4.040293 -0.862034 1.221699 6 -5.156941 -1.689499 -1.198610 6 -5.157013 -1.689861 1.198042 6 -5.714349 -2.103567 -0.000358 1 -5.590016 -2.013572 -2.139185 1 -5.590144 -2.014186 2.138503 1 -6.582623 -2.752514 -0.000490 6 3.494527 -0.452587 -0.000053 6 4.040244 -0.861657 -1.221964 6 4.040285 -0.862038 1.221702 6 5.156951 -1.689493 -1.198601 6 5.157006 -1.689864 1.198051 6 5.714352 -2.103564 -0.000346 1 5.590034 -2.013562 -2.139173 1 5.590130 -2.014191 2.138515 1 6.582627 -2.752509 -0.000474 6 -3.436382 -0.412488 2.516370 1 -2.362290 -0.614693 2.544684 1 -3.552548 0.665739 2.659033 1 -3.908960 -0.916742 3.359847 6 -3.436259 -0.411723 -2.516473 1 -3.552742 0.666495 -2.658963 1 -2.362106 -0.613601 -2.544677 1 -3.908581 -0.915960 -3.360104 6 3.436278 -0.411716 -2.516473 1 2.362125 -0.613595 -2.544687 1 3.552760 0.666503 -2.658958 1 3.908608 -0.915949 -3.360102 6 3.436362 -0.412499 2.516370 1 3.552523 0.665728 2.659039 1 2.362270 -0.614707 2.544675 1 3.908935 -0.916755 3.359849 6 -2.416817 1.634826 0.000111 6 2.416817 1.634823 0.000113 1 -3.392154 2.125833 0.000069 1 3.392153 2.125830 0.000032 FRONTIER MO ENERGIES: HOMO = -0.17140 LUMO = -0.07018 SINGLE POINT ENERGY: -1251.736602 LOWEST FREQUENCY: 16.0681 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1251.736602 0.405636 0.431415 0.432359 0.346820 -1251.330967 -1251.305188 -1251.304244 -1251.389783 DETAILED DEFINITIONS OF ENERGIES: Espe = -1251.736602 Ezpe = 0.405636 Ecor = 0.431415 Hcor = 0.432359 Gcor = 0.346820 Espzp = -1251.330967 delE(T) = -1251.305188 delH(T) = -1251.304244 delG(T) = -1251.389783 *** CALCULATED DATA FOR: H2 OPTIMIZED CARTESIAN COORDINATES: 1 0.000000 0.000000 0.373056 1 0.000000 0.000000 -0.373056 FRONTIER MO ENERGIES: HOMO = -0.44004 LUMO = 0.07238 SINGLE POINT ENERGY: -1.168209632 LOWEST FREQUENCY: 4415.4545 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1.168209632 0.010059 0.012420 0.013364 -0.001437 -1.158150 -1.155790 -1.154846 -1.169646 DETAILED DEFINITIONS OF ENERGIES: Espe = -1.168209632 Ezpe = 0.010059 Ecor = 0.012420 Hcor = 0.013364 Gcor = -0.001437 Espzp = -1.158150 delE(T) = -1.155790 delH(T) = -1.154846 delG(T) = -1.169646 *** CALCULATED DATA FOR: Bi (III) CN2(4-MeOPh)2 OPTIMIZED CARTESIAN COORDINATES: 6 -1.209670 4.206754 0.014039 6 -0.000001 4.890662 -0.000025 6 1.209669 4.206755 -0.014080 6 1.215136 2.818062 -0.013629 6 0.000000 2.150599 -0.000008 6 -1.215135 2.818061 0.013604 1 -2.144855 4.758549 0.024447 1 -0.000002 5.975028 -0.000032 1 2.144853 4.758551 -0.024497 6 -2.477435 2.007057 0.036283 1 -3.033744 2.266001 0.952440 1 -3.121422 2.327046 -0.798702 6 2.477436 2.007058 -0.036300 1 3.033745 2.265995 -0.952460 1 3.121421 2.327056 0.798684 7 -2.218936 0.595490 -0.028903 7 2.218941 0.595491 0.028895 83 -0.000000 -0.007702 0.000014 6 3.321139 -0.233019 0.040518 6 3.154689 -1.621298 0.227547 6 4.639426 0.213897 -0.124364 6 4.216686 -2.490774 0.229285 1 2.158982 -2.020894 0.388760 6 5.720616 -0.661095 -0.120207 1 4.844850 1.266109 -0.269424 6 5.520936 -2.021975 0.052498 1 4.064137 -3.553458 0.377795 1 6.715682 -0.257129 -0.254880 6 -3.321137 -0.233022 -0.040533 6 -3.154699 -1.621287 -0.227661 6 -4.639414 0.213887 0.124443 6 -4.216698 -2.490762 -0.229397 1 -2.159002 -2.020872 -0.388963 6 -5.720607 -0.661102 0.120286 1 -4.844827 1.266090 0.269586 6 -5.520938 -2.021972 -0.052513 1 -4.064159 -3.553436 -0.377987 1 -6.715664 -0.257142 0.255035 8 6.501249 -2.958633 0.073186 8 -6.501254 -2.958626 -0.073212 6 7.825261 -2.519436 -0.092640 1 8.451580 -3.409081 -0.045602 1 7.969568 -2.029697 -1.062896 1 8.123783 -1.827586 0.703796 6 -7.825257 -2.519435 0.092700 1 -8.123813 -1.827535 -0.703680 1 -8.451581 -3.409075 0.045634 1 -7.969520 -2.029756 1.062992 FRONTIER MO ENERGIES: HOMO = -0.18057 LUMO = -0.10898 SINGLE POINT ENERGY: -1324.660850 LOWEST FREQUENCY: 13.6588 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1324.660850 0.382717 0.407248 0.408192 0.324131 -1324.278133 -1324.253602 -1324.252658 -1324.336719 DETAILED DEFINITIONS OF ENERGIES: Espe = -1324.660850 Ezpe = 0.382717 Ecor = 0.407248 Hcor = 0.408192 Gcor = 0.324131 Espzp = -1324.278133 delE(T) = -1324.253602 delH(T) = -1324.252658 delG(T) = -1324.336719 *** CALCULATED DATA FOR: Bi (I) CN2(4-MeOPh)2 OPTIMIZED CARTESIAN COORDINATES: 6 -1.202077 4.112882 -0.074670 6 0.000007 4.806550 -0.000052 6 1.202090 4.112880 0.074592 6 1.214679 2.718140 0.070843 6 0.000002 2.007680 0.000002 6 -1.214672 2.718142 -0.070865 1 -2.139195 4.658802 -0.136255 1 0.000009 5.889805 -0.000072 1 2.139209 4.658799 0.136158 7 -2.327138 0.651320 -0.160758 7 2.327144 0.651318 0.160779 83 -0.000006 -0.122781 0.000041 6 3.477840 -0.149354 0.164816 6 3.492369 -1.315113 0.934710 6 4.598224 0.150468 -0.602389 6 4.599582 -2.134522 0.954937 1 2.623736 -1.556157 1.537736 6 5.716553 -0.671906 -0.592096 1 4.585743 1.021716 -1.247531 6 5.724983 -1.819528 0.193435 1 4.618355 -3.033097 1.559840 1 6.564800 -0.413873 -1.212026 6 -3.477835 -0.149352 -0.164823 6 -3.492355 -1.315101 -0.934731 6 -4.598228 0.150461 0.602373 6 -4.599568 -2.134510 -0.954981 1 -2.623716 -1.556139 -1.537750 6 -5.716557 -0.671911 0.592057 1 -4.585752 1.021701 1.247526 6 -5.724978 -1.819525 -0.193488 1 -4.618336 -3.033077 -1.559895 1 -6.564811 -0.413886 1.211981 8 6.759835 -2.686912 0.275358 8 -6.759829 -2.686906 -0.275433 6 7.915507 -2.406667 -0.475493 1 8.619059 -3.209996 -0.263054 1 7.703598 -2.390445 -1.550664 1 8.363603 -1.450045 -0.183495 6 -7.915510 -2.406671 0.475409 1 -8.363603 -1.450045 0.183417 1 -8.619060 -3.209998 0.262953 1 -7.703613 -2.390462 1.550583 6 2.414352 1.944860 0.144973 6 -2.414347 1.944862 -0.144952 1 3.384205 2.441367 0.209742 1 -3.384199 2.441367 -0.209765 FRONTIER MO ENERGIES: HOMO = -0.16471 LUMO = -0.06957 SINGLE POINT ENERGY: -1323.496541 LOWEST FREQUENCY: 19.2178 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1323.496541 0.361111 0.385017 0.385961 0.304258 -1323.135430 -1323.111524 -1323.110580 -1323.192283 DETAILED DEFINITIONS OF ENERGIES: Espe = -1323.496541 Ezpe = 0.361111 Ecor = 0.385017 Hcor = 0.385961 Gcor = 0.304258 Espzp = -1323.135430 delE(T) = -1323.111524 delH(T) = -1323.110580 delG(T) = -1323.192283 *** CALCULATED DATA FOR: Bi (III) CN2(2-MeOPh)2 OPTIMIZED CARTESIAN COORDINATES: 6 -1.282166 3.963449 0.390366 6 -0.115297 4.715258 0.327782 6 1.126128 4.103571 0.200840 6 1.205677 2.718567 0.132362 6 0.035598 1.979946 0.192098 6 -1.212521 2.577549 0.323945 1 -2.242441 4.459812 0.493955 1 -0.173904 5.796858 0.382021 1 2.027169 4.708419 0.157486 6 -2.422764 1.692935 0.386487 1 -2.981980 1.912150 1.310416 1 -3.099389 1.951800 -0.437567 6 2.512688 1.991367 0.007228 1 3.033426 2.366733 -0.888275 1 3.147743 2.280898 0.859875 7 -2.043303 0.304471 0.351893 7 2.357539 0.560911 -0.055613 83 0.143640 -0.183854 0.069615 6 3.523636 -0.151368 -0.155147 6 3.489059 -1.570736 -0.221601 6 4.803614 0.431270 -0.200539 6 4.643897 -2.323901 -0.322796 6 5.958955 -0.327028 -0.303389 1 4.898952 1.507098 -0.155047 6 5.889213 -1.706213 -0.364972 1 4.583511 -3.403136 -0.371023 1 6.920187 0.173324 -0.335296 1 6.786890 -2.307016 -0.445324 6 -3.023765 -0.670465 0.455379 6 -2.869952 -1.703680 1.383351 6 -4.158778 -0.729534 -0.391449 6 -3.773969 -2.751082 1.488851 1 -2.023010 -1.643478 2.058954 6 -5.073470 -1.765632 -0.270194 6 -4.883268 -2.776846 0.665742 1 -3.617804 -3.527023 2.229091 1 -5.937721 -1.804555 -0.920140 1 -5.611060 -3.576033 0.742840 8 2.246337 -2.117537 -0.177067 8 -4.254453 0.243307 -1.331216 6 2.118218 -3.518603 -0.227508 1 2.517154 -3.922077 -1.163845 1 2.624839 -3.996196 0.617471 1 1.050318 -3.728384 -0.171903 6 -5.340860 0.205725 -2.221824 1 -5.342709 -0.714739 -2.816491 1 -6.298521 0.294648 -1.696549 1 -5.217697 1.059670 -2.886456 FRONTIER MO ENERGIES: HOMO = -0.18675 LUMO = -0.09857 SINGLE POINT ENERGY: -1324.662369 LOWEST FREQUENCY: 10.2599 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1324.662369 0.382925 0.407307 0.408251 0.325783 -1324.279444 -1324.255063 -1324.254118 -1324.336586 DETAILED DEFINITIONS OF ENERGIES: Espe = -1324.662369 Ezpe = 0.382925 Ecor = 0.407307 Hcor = 0.408251 Gcor = 0.325783 Espzp = -1324.279444 delE(T) = -1324.255063 delH(T) = -1324.254118 delG(T) = -1324.336586 *** CALCULATED DATA FOR: Bi (I) CN2(2-MeOPh)2 OPTIMIZED CARTESIAN COORDINATES: 6 1.368984 3.801757 -0.094906 6 0.233313 4.583927 0.074006 6 -1.019108 3.984748 0.150801 6 -1.147745 2.599514 0.057548 6 -0.001288 1.797297 -0.110238 6 1.266065 2.413302 -0.185303 1 2.346264 4.272048 -0.156610 1 0.323199 5.661108 0.145053 1 -1.905862 4.598657 0.281452 7 2.192064 0.277709 -0.440445 7 -2.452989 0.640327 0.034925 83 -0.155449 -0.325086 -0.196173 6 -3.684831 -0.018397 -0.029851 6 -3.806618 -1.298645 0.546250 6 -4.788611 0.519095 -0.685728 6 -5.018474 -1.973748 0.488725 6 -5.996335 -0.159270 -0.747214 1 -4.680074 1.473906 -1.187077 6 -6.110432 -1.403049 -0.153077 1 -5.117792 -2.950667 0.942494 1 -6.836239 0.279470 -1.272310 1 -7.046447 -1.947671 -0.195307 6 3.247813 -0.635395 -0.561555 6 3.160511 -1.635572 -1.522208 6 4.359564 -0.624523 0.305043 6 4.146770 -2.600835 -1.655578 1 2.295435 -1.631133 -2.176360 6 5.341268 -1.599220 0.174018 6 5.237360 -2.578898 -0.805286 1 4.058218 -3.363014 -2.420167 1 6.195559 -1.601068 0.837806 1 6.017917 -3.325653 -0.893376 8 -2.697598 -1.787398 1.137992 8 4.384199 0.346384 1.246227 6 -2.739068 -3.082596 1.685128 1 -3.456925 -3.146270 2.510061 1 -2.991838 -3.831575 0.926654 1 -1.737744 -3.278321 2.065499 6 5.411908 0.318460 2.205725 1 5.409779 -0.621099 2.769123 1 6.396994 0.460940 1.747332 1 5.211604 1.144710 2.885897 6 2.395345 1.556740 -0.350391 6 -2.410204 1.934506 0.115318 1 3.399406 1.973231 -0.406892 1 -3.322674 2.521198 0.236649 FRONTIER MO ENERGIES: HOMO = -0.15943 LUMO = -0.06790 SINGLE POINT ENERGY: -1323.491975 LOWEST FREQUENCY: 19.3983 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1323.491975 0.361006 0.384974 0.385918 0.304326 -1323.130970 -1323.107002 -1323.106057 -1323.187650 DETAILED DEFINITIONS OF ENERGIES: Espe = -1323.491975 Ezpe = 0.361006 Ecor = 0.384974 Hcor = 0.385918 Gcor = 0.304326 Espzp = -1323.130970 delE(T) = -1323.107002 delH(T) = -1323.106057 delG(T) = -1323.187650 ==PAY ATTENTION TO THE BASIS SETS FROM THIS POINT ONWARDS! SOME ARE DEF2SVP, OTHERS ARE DEF2TZVP. THIS IS INDICATED IN THE TITLE.== *** CALCULATED DATA FOR: Bi (III) CN2TMS2 def2tzvp OPTIMIZED CARTESIAN COORDINATES: 6 1.212128 3.720334 0.000978 6 0.000179 4.401954 0.001236 6 -1.211837 3.720446 0.000876 6 -1.216864 2.331332 -0.000208 6 0.000054 1.669205 -0.001207 6 1.217026 2.331217 -0.000110 1 2.146153 4.274510 0.001860 1 0.000228 5.486674 0.002101 1 -2.145808 4.274713 0.001682 6 2.468648 1.493507 0.000808 1 3.073960 1.786430 -0.873589 1 3.071956 1.786001 0.876744 6 -2.468577 1.493743 0.000612 1 -3.072008 1.786393 0.876404 1 -3.073711 1.786610 -0.873932 83 -0.000095 -0.494882 -0.003034 7 -2.188889 0.081896 -0.000071 7 2.188841 0.081675 -0.000094 6 -4.599990 -0.776622 -1.518014 6 -2.860846 -2.776534 0.000805 6 -4.594623 -0.777173 1.526204 1 -5.023869 0.230953 -1.548684 1 -4.022836 -0.925137 -2.434532 1 -5.434229 -1.484106 -1.525056 1 -2.254327 -2.989034 0.885418 1 -3.697646 -3.481097 0.002331 1 -2.257519 -2.989031 -0.885987 1 -5.429148 -1.484297 1.535675 1 -4.014367 -0.926567 2.440619 1 -5.017975 0.230554 1.559062 6 2.861063 -2.776694 -0.001321 6 4.601092 -0.775240 -1.517040 6 4.593565 -0.778464 1.527153 1 2.253568 -2.989972 0.882436 1 2.258665 -2.988294 -0.888957 1 3.697840 -3.481272 0.000467 1 5.024975 0.232369 -1.546482 1 5.435359 -1.482692 -1.524152 1 4.024601 -0.922926 -2.434110 1 5.427648 -1.486102 1.537119 1 5.017499 0.228998 1.560686 1 4.012442 -0.927784 2.441031 14 -3.523779 -1.022150 0.002161 14 3.523824 -1.022259 0.002142 FRONTIER MO ENERGIES: HOMO = -0.21598 LUMO = -0.09919 SINGLE POINT ENERGY: -1451.016941 LOWEST FREQUENCY: 4.4323 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1451.016941 0.357202 0.383111 0.384056 0.298404 -1450.659740 -1450.633830 -1450.632886 -1450.718537 DETAILED DEFINITIONS OF ENERGIES: Espe = -1451.016941 Ezpe = 0.357202 Ecor = 0.383111 Hcor = 0.384056 Gcor = 0.298404 Espzp = -1450.659740 delE(T) = -1450.633830 delH(T) = -1450.632886 delG(T) = -1450.718537 *** CALCULATED DATA FOR: Bi (III) CN2TMS2 def2svp OPTIMIZED CARTESIAN COORDINATES: 6 1.218469 3.741638 0.000368 6 -0.000003 4.425927 0.000429 6 -1.218474 3.741636 0.000262 6 -1.225154 2.344699 -0.000075 6 -0.000000 1.682390 -0.000308 6 1.225151 2.344702 0.000032 1 2.159441 4.300589 0.000642 1 -0.000005 5.519274 0.000701 1 -2.159448 4.300584 0.000454 6 2.478653 1.500935 0.000229 1 3.088903 1.804141 -0.878559 1 3.088461 1.804022 0.879366 6 -2.478654 1.500930 0.000021 1 -3.088525 1.804010 0.879117 1 -3.088841 1.804140 -0.878808 83 0.000001 -0.501459 -0.000818 7 -2.205889 0.089191 -0.000204 7 2.205891 0.089196 -0.000017 6 -4.626717 -0.778562 -1.530301 6 -2.883776 -2.788535 -0.000529 6 -4.624800 -0.779407 1.532515 1 -5.061065 0.233760 -1.555460 1 -4.036110 -0.913941 -2.450332 1 -5.461572 -1.497688 -1.551082 1 -2.273385 -3.001313 0.891803 1 -3.724670 -3.500854 -0.000303 1 -2.274336 -3.000736 -0.893647 1 -5.459715 -1.498446 1.553881 1 -4.033074 -0.915426 2.451732 1 -5.058995 0.232951 1.558846 6 2.883777 -2.788534 -0.000472 6 4.627111 -0.778391 -1.529582 6 4.624403 -0.779579 1.533234 1 2.273242 -3.001445 0.891730 1 2.274486 -3.000612 -0.893720 1 3.724678 -3.500846 -0.000207 1 5.061521 0.233911 -1.554481 1 5.461931 -1.497560 -1.550262 1 4.036728 -0.913601 -2.449782 1 5.459333 -1.498598 1.554721 1 5.058562 0.232789 1.559811 1 4.032444 -0.915735 2.452280 14 -3.551976 -1.027862 0.000366 14 3.551975 -1.027860 0.000779 FRONTIER MO ENERGIES: HOMO = -0.21021 LUMO = -0.09627 SINGLE POINT ENERGY: -1450.095966 LOWEST FREQUENCY: 9.7472 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1450.095966 0.357807 0.383634 0.384578 0.299977 -1449.738159 -1449.712332 -1449.711388 -1449.795989 DETAILED DEFINITIONS OF ENERGIES: Espe = -1450.095966 Ezpe = 0.357807 Ecor = 0.383634 Hcor = 0.384578 Gcor = 0.299977 Espzp = -1449.738159 delE(T) = -1449.712332 delH(T) = -1449.711388 delG(T) = -1449.795989 *** CALCULATED DATA FOR: Bi (I) CN2TMS2 def2tzvp OPTIMIZED CARTESIAN COORDINATES: 6 -1.204364 3.646450 0.000122 6 -0.000001 4.341611 0.000341 6 1.204362 3.646450 0.000282 6 1.216061 2.252605 0.000071 6 -0.000001 1.544721 -0.000040 6 -1.216063 2.252605 -0.000083 1 -2.144226 4.191743 0.000107 1 -0.000001 5.424903 0.000514 1 2.144224 4.191743 0.000392 83 -0.000005 -0.580976 -0.001336 7 2.346676 0.176568 -0.000462 7 -2.346673 0.176566 -0.000689 6 3.631050 -1.947446 1.543788 6 3.617043 -1.967827 -1.526713 6 5.336226 0.078106 -0.012463 1 3.674334 -1.324415 2.440542 1 2.690952 -2.504256 1.571205 1 4.453801 -2.666683 1.587457 1 3.652609 -1.356977 -2.432125 1 4.438855 -2.688262 -1.567977 1 2.676383 -2.524294 -1.538258 1 6.189142 -0.606422 -0.014082 1 5.418583 0.708627 -0.901707 1 5.428777 0.716836 0.869893 6 -3.615781 -1.969761 -1.525213 6 -3.632292 -1.945481 1.545263 6 -5.336209 0.078075 -0.015007 1 -3.650606 -1.360051 -2.431421 1 -2.675114 -2.526247 -1.535307 1 -4.437553 -2.690254 -1.566236 1 -3.676309 -1.321287 2.441174 1 -4.455080 -2.664659 1.589209 1 -2.692208 -2.502236 1.574149 1 -6.189124 -0.606455 -0.016697 1 -5.429651 0.717782 0.866547 1 -5.417667 0.707610 -0.905031 6 2.416799 1.468088 -0.000105 6 -2.416800 1.468087 -0.000379 1 3.378510 1.991697 -0.000066 1 -3.378512 1.991693 -0.000475 14 3.739925 -0.901022 0.000973 14 -3.739919 -0.901032 0.001021 FRONTIER MO ENERGIES: HOMO = -0.16293 LUMO = -0.06596 SINGLE POINT ENERGY: -1449.853740 LOWEST FREQUENCY: 13.0547 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1449.853740 0.335591 0.360984 0.361928 0.277963 -1449.518149 -1449.492757 -1449.491812 -1449.575777 DETAILED DEFINITIONS OF ENERGIES: Espe = -1449.853740 Ezpe = 0.335591 Ecor = 0.360984 Hcor = 0.361928 Gcor = 0.277963 Espzp = -1449.518149 delE(T) = -1449.492757 delH(T) = -1449.491812 delG(T) = -1449.575777 *** CALCULATED DATA FOR: [Bi (III) CN2TMS2)]2 def2svp, syn OPTIMIZED CARTESIAN COORDINATES: 83 -1.771877 -0.530069 -0.698387 14 -5.211811 -0.259803 -0.052225 14 1.230750 -1.636337 -2.560810 7 -3.679611 0.516644 -0.338854 7 0.926105 -0.335755 -1.402723 6 -1.272058 1.559503 -1.240000 6 -2.317099 2.459718 -1.024380 6 -0.015745 1.980992 -1.678262 83 1.771869 -0.530141 0.698364 14 5.211791 -0.259803 0.052165 14 -1.230700 -1.636664 2.560630 7 3.679598 0.516605 0.338936 7 -0.926084 -0.335919 1.402713 6 1.272052 1.559372 1.240180 6 2.317079 2.459615 1.024615 6 0.015742 1.980807 1.678499 6 2.907768 -1.470273 -3.400820 1 3.732610 -1.520817 -2.675920 1 3.052047 -2.277231 -4.137263 1 2.994637 -0.511786 -3.936280 6 4.956052 -2.128169 0.007947 1 4.610468 -2.509866 0.982291 1 4.234605 -2.448133 -0.759879 1 5.913308 -2.625099 -0.218141 6 5.983421 0.327764 -1.566669 1 6.950907 -0.165430 -1.754812 1 5.324114 0.129970 -2.425696 1 6.167787 1.413899 -1.532137 6 6.435068 0.128356 1.437005 1 7.391327 -0.395429 1.275739 1 6.657157 1.205958 1.494479 1 6.034465 -0.184750 2.414394 6 1.131469 -3.295154 -1.677966 1 1.244956 -4.104554 -2.417206 1 1.922989 -3.429075 -0.923649 1 0.158708 -3.436214 -1.181607 6 -0.085185 -1.582260 -3.913095 1 -1.074530 -1.893423 -3.541680 1 -0.188274 -0.571976 -4.339994 1 0.187566 -2.263071 -4.735709 6 -4.956073 -2.128176 -0.008236 1 -4.610432 -2.509746 -0.982610 1 -4.234676 -2.448249 0.759590 1 -5.913347 -2.625130 0.217725 6 -6.435066 0.128536 -1.437035 1 -7.391357 -0.395197 -1.275790 1 -6.657087 1.206158 -1.494415 1 -6.034506 -0.184515 -2.414458 6 -5.983483 0.327538 1.566672 1 -6.950913 -0.165778 1.754785 1 -5.324135 0.129714 2.425660 1 -6.167960 1.413657 1.532268 6 -1.131348 -3.295365 1.677572 1 -1.244815 -4.104863 2.416708 1 -1.922857 -3.429217 0.923232 1 -0.158578 -3.436328 1.181204 6 -2.907736 -1.470766 3.400630 1 -3.732555 -1.521260 2.675701 1 -3.052009 -2.277805 4.136983 1 -2.994652 -0.512338 3.936189 6 0.085229 -1.582722 3.912922 1 1.074591 -1.893744 3.541435 1 0.188251 -0.572510 4.340006 1 -0.187458 -2.263706 4.735413 6 -1.103075 0.999676 1.960756 1 -1.197862 0.945538 3.064718 1 -2.058450 1.447996 1.628254 6 3.652514 1.948253 0.536709 1 3.902655 2.505360 -0.392847 1 4.416380 2.270143 1.275976 6 1.103092 0.999909 -1.960595 1 1.197926 0.945907 -3.064560 1 2.058448 1.448200 -1.628000 6 -3.652538 1.948305 -0.536539 1 -3.902705 2.505348 0.393048 1 -4.416390 2.270235 -1.275800 6 2.094681 3.822529 1.247380 1 2.899198 4.543933 1.074648 6 0.842874 4.258047 1.673049 1 0.663612 5.324817 1.830330 6 -0.190566 3.346399 1.888663 1 -1.174517 3.702254 2.208710 6 0.190548 3.346605 -1.888309 1 1.174499 3.702498 -2.208315 6 -0.842906 4.258222 -1.672638 1 -0.663654 5.325007 -1.829826 6 -2.094714 3.822653 -1.247025 1 -2.899241 4.544033 -1.074241 FRONTIER MO ENERGIES: HOMO = -0.20991 LUMO = -0.02984 SINGLE POINT ENERGY: -2900.302546 LOWEST FREQUENCY: 21.6816 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -2900.302546 0.720098 0.772303 0.773247 0.635393 -2899.582448 -2899.530243 -2899.529299 -2899.667154 DETAILED DEFINITIONS OF ENERGIES: Espe = -2900.302546 Ezpe = 0.720098 Ecor = 0.772303 Hcor = 0.773247 Gcor = 0.635393 Espzp = -2899.582448 delE(T) = -2899.530243 delH(T) = -2899.529299 delG(T) = -2899.667154 *** CALCULATED DATA FOR: [Bi (III) CN2TMS2)]2 def2svp, anti OPTIMIZED CARTESIAN COORDINATES: 83 1.727691 0.021245 0.781899 7 3.815276 0.206376 0.062319 7 -0.794362 1.133055 0.938943 6 4.131165 1.444812 -0.608255 1 4.427959 1.277203 -1.668009 1 5.003921 1.955443 -0.147671 6 2.988315 2.434224 -0.618987 6 3.121097 3.701320 -1.194399 1 4.078875 4.010406 -1.624002 6 2.026844 4.563955 -1.231043 1 2.130039 5.551831 -1.687552 6 0.800090 4.177027 -0.693023 1 -0.052388 4.862925 -0.729250 6 0.652561 2.916067 -0.104707 6 1.751782 2.059506 -0.085941 6 -0.677325 2.526857 0.513376 1 -0.844101 3.214284 1.365499 1 -1.472653 2.811528 -0.205532 83 -1.727846 -0.021234 -0.781991 7 -3.815379 -0.206651 -0.062281 7 0.794421 -1.132905 -0.939215 6 -4.130947 -1.444969 0.608647 1 -4.427516 -1.277168 1.668437 1 -5.003751 -1.955793 0.148376 6 -2.987970 -2.434233 0.619364 6 -3.120501 -3.701237 1.195038 1 -4.078170 -4.010361 1.624860 6 -2.026132 -4.563721 1.231684 1 -2.129120 -5.551512 1.688424 6 -0.799523 -4.176754 0.693360 1 0.053040 -4.862548 0.729567 6 -0.652256 -2.915907 0.104737 6 -1.751577 -2.059457 0.086033 6 0.677419 -2.526759 -0.513829 1 0.843723 -3.214040 -1.366165 1 1.473041 -2.811659 0.204656 14 5.114580 -0.838051 0.571479 14 -1.308542 0.968640 2.633319 14 -5.114937 0.837482 -0.571384 14 1.308761 -0.968208 -2.633507 6 4.398286 -2.530313 0.989734 1 3.660065 -2.484682 1.807158 1 3.912147 -2.978598 0.108819 1 5.200437 -3.212212 1.314843 6 6.399260 -1.023869 -0.797159 1 6.824046 -0.046944 -1.079087 1 7.233219 -1.662281 -0.463441 1 5.965499 -1.476820 -1.702241 6 5.991026 -0.146478 2.094354 1 6.377292 0.867333 1.899823 1 5.298560 -0.079488 2.948859 1 6.844492 -0.775476 2.395765 6 0.059089 -1.895472 -3.707870 1 -0.933681 -1.417066 -3.684858 1 0.401453 -1.886335 -4.755711 1 -0.070153 -2.948066 -3.412733 6 3.015308 -1.713462 -2.888529 1 3.726745 -1.186374 -2.234898 1 3.040457 -2.783401 -2.627517 1 3.348080 -1.612723 -3.933757 6 1.316720 0.819656 -3.200881 1 2.144861 1.401313 -2.775032 1 1.425431 0.826389 -4.297978 1 0.383319 1.348499 -2.954663 6 -1.316325 -0.819099 3.201090 1 -1.425038 -0.825608 4.298184 1 -2.144414 -1.400930 2.775369 1 -0.382886 -1.347925 2.954976 6 -3.015118 1.713829 2.888260 1 -3.726522 1.186597 2.234710 1 -3.347901 1.613214 3.933499 1 -3.040322 2.783718 2.627071 6 -0.058825 1.896199 3.707379 1 -0.401108 1.887266 4.755249 1 0.933959 1.417824 3.684382 1 0.070357 2.948735 3.412013 6 -5.992630 0.144523 -2.092908 1 -6.846135 0.773437 -2.394377 1 -5.300778 0.076428 -2.947821 1 -6.379059 -0.868967 -1.897032 6 -6.398688 1.024884 0.797920 1 -7.232958 1.662737 0.463906 1 -6.823162 0.048261 1.081372 1 -5.964413 1.479049 1.702141 6 -4.398730 2.529257 -0.991753 1 -3.911898 2.978328 -0.111617 1 -3.661147 2.482833 -1.809704 1 -5.201071 3.210950 -1.316832 FRONTIER MO ENERGIES: HOMO = -0.20930 LUMO = -0.03590 SINGLE POINT ENERGY: -2900.296027 LOWEST FREQUENCY: 8.4634 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -2900.296027 0.719743 0.772127 0.773071 0.632802 -2899.576284 -2899.523900 -2899.522956 -2899.663225 DETAILED DEFINITIONS OF ENERGIES: Espe = -2900.296027 Ezpe = 0.719743 Ecor = 0.772127 Hcor = 0.773071 Gcor = 0.632802 Espzp = -2899.576284 delE(T) = -2899.523900 delH(T) = -2899.522956 delG(T) = -2899.663225 *** CALCULATED DATA FOR: Bi (III) CN2TES2, def2tzvp OPTIMIZED CARTESIAN COORDINATES: 6 1.065757 4.035093 -0.182785 6 -0.162656 4.680925 -0.095103 6 -1.353898 3.964213 -0.053671 6 -1.323561 2.578843 -0.154617 6 -0.095791 1.962679 -0.329454 6 1.105403 2.649691 -0.283354 1 1.985428 4.611162 -0.140870 1 -0.189854 5.762025 -0.011342 1 -2.295812 4.485934 0.087816 6 2.371452 1.836635 -0.228116 1 3.016902 2.118327 -1.075761 1 2.921962 2.163798 0.668423 6 -2.527706 1.693086 0.029890 1 -3.003623 1.992247 0.976606 1 -3.271155 1.931417 -0.748670 83 -0.040273 -0.193361 -0.473831 7 -2.194848 0.288655 -0.010086 7 2.123320 0.413555 -0.242781 6 -2.864540 -2.553166 -0.343564 6 -3.693144 -1.106311 2.206696 6 -5.044185 -0.382763 -0.451469 1 -2.632346 -2.425443 -1.407158 1 -1.923630 -2.849782 0.135839 1 -4.540193 -1.791002 2.338695 1 -2.819723 -1.632459 2.611698 1 -5.817443 -1.093451 -0.137090 1 -5.350956 0.584131 -0.035375 6 3.631067 -0.985315 1.934298 6 3.061265 -2.327118 -0.754106 6 5.030315 0.081739 -0.587027 1 2.774837 -1.590869 2.258076 1 4.514597 -1.614827 2.095265 1 3.259359 -2.210745 -1.826248 1 1.982901 -2.512881 -0.678084 1 4.851912 0.359213 -1.632948 1 5.195860 1.027647 -0.057348 14 -3.414351 -0.889128 0.352444 14 3.435779 -0.676349 0.082272 6 -4.983968 -0.305708 -1.974588 1 -5.928888 0.034676 -2.407136 1 -4.201839 0.381203 -2.310298 1 -4.758461 -1.281792 -2.413254 6 -3.932204 0.177084 2.997366 1 -4.786295 0.739508 2.608835 1 -4.133113 -0.025910 4.053118 1 -3.060119 0.834485 2.954687 6 -3.898324 -3.664160 -0.165762 1 -4.841014 -3.416413 -0.661501 1 -3.551087 -4.612694 -0.584095 1 -4.124035 -3.837984 0.889670 6 3.811947 -3.538358 -0.202750 1 3.551504 -4.453155 -0.742221 1 4.895049 -3.416476 -0.274927 1 3.578633 -3.704295 0.851877 6 3.720631 0.278126 2.785134 1 3.839573 0.049063 3.847873 1 4.570870 0.901560 2.492819 1 2.818330 0.886882 2.682288 6 6.279690 -0.789194 -0.484231 1 6.190449 -1.691953 -1.093406 1 7.172759 -0.257988 -0.825295 1 6.466718 -1.109079 0.544708 FRONTIER MO ENERGIES: HOMO = -0.21412 LUMO = -0.09586 SINGLE POINT ENERGY: -1686.668291 LOWEST FREQUENCY: 4.8288 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1686.668291 0.531451 0.565312 0.566256 0.460851 -1686.136841 -1686.102980 -1686.102036 -1686.207440 DETAILED DEFINITIONS OF ENERGIES: Espe = -1686.668291 Ezpe = 0.531451 Ecor = 0.565312 Hcor = 0.566256 Gcor = 0.460851 Espzp = -1686.136841 delE(T) = -1686.102980 delH(T) = -1686.102036 delG(T) = -1686.207440 *** CALCULATED DATA FOR: Bi (III) CN2TES2, def2svp OPTIMIZED CARTESIAN COORDINATES: 6 1.060570 4.036762 -0.328417 6 -0.176627 4.686067 -0.307973 6 -1.373303 3.968966 -0.224731 6 -1.339487 2.573292 -0.175659 6 -0.096940 1.946050 -0.221937 6 1.108256 2.641313 -0.279236 1 1.984556 4.621621 -0.373226 1 -0.208614 5.778322 -0.344572 1 -2.328721 4.501659 -0.189361 6 2.386123 1.837200 -0.253220 1 2.972146 2.099347 -1.160048 1 2.999423 2.220980 0.590166 6 -2.564211 1.699410 -0.041161 1 -3.121630 2.049431 0.853013 1 -3.241416 1.927234 -0.892673 83 -0.032748 -0.232845 -0.147978 7 -2.250727 0.295520 0.017781 7 2.160288 0.417518 -0.170318 6 -2.891852 -2.573277 -0.314726 6 -4.126559 -1.013026 2.013568 6 -5.010122 -0.390856 -0.877324 1 -2.475694 -2.479412 -1.333659 1 -2.039256 -2.845618 0.333688 1 -4.990010 -1.703191 2.024710 1 -3.328660 -1.527590 2.579211 1 -5.834222 -1.099661 -0.681290 1 -5.385771 0.590564 -0.536202 6 3.946870 -0.908145 1.850794 6 3.057962 -2.351322 -0.711539 6 5.024637 0.086106 -0.873985 1 3.153977 -1.545635 2.283628 1 4.875758 -1.502244 1.924329 1 3.057582 -2.253668 -1.811982 1 2.005649 -2.550111 -0.437853 1 4.702499 0.341286 -1.899805 1 5.240451 1.054626 -0.387580 14 -3.539183 -0.873869 0.215742 14 3.527632 -0.664524 0.016456 6 -4.683792 -0.346784 -2.368270 1 -5.538663 -0.006869 -2.974926 1 -3.839787 0.330599 -2.577352 1 -4.392449 -1.340454 -2.745848 6 -4.490853 0.298216 2.705014 1 -5.268641 0.852212 2.153971 1 -4.873081 0.136451 3.725996 1 -3.615189 0.961021 2.789244 6 -3.942189 -3.682490 -0.277321 1 -4.791911 -3.458804 -0.942440 1 -3.529159 -4.653321 -0.594934 1 -4.353403 -3.821363 0.735405 6 3.918489 -3.536802 -0.276344 1 3.580935 -4.478734 -0.738005 1 4.976440 -3.404034 -0.549944 1 3.886250 -3.680649 0.815220 6 4.072133 0.383917 2.653239 1 4.314933 0.196705 3.711778 1 4.863134 1.039386 2.252594 1 3.131100 0.956495 2.629565 6 6.292208 -0.763997 -0.915596 1 6.142655 -1.689745 -1.492955 1 7.133098 -0.226703 -1.383337 1 6.620662 -1.061357 0.093612 FRONTIER MO ENERGIES: HOMO = -0.20830 LUMO = -0.09661 SINGLE POINT ENERGY: -1685.506291 LOWEST FREQUENCY: 6.5727 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1685.506291 0.532044 0.565828 0.566772 0.461809 -1684.974248 -1684.940464 -1684.939520 -1685.044483 DETAILED DEFINITIONS OF ENERGIES: Espe = -1685.506291 Ezpe = 0.532044 Ecor = 0.565828 Hcor = 0.566772 Gcor = 0.461809 Espzp = -1684.974248 delE(T) = -1684.940464 delH(T) = -1684.939520 delG(T) = -1685.044483 *** CALCULATED DATA FOR: Bi (I) CN2TES2, def2tzvp OPTIMIZED CARTESIAN COORDINATES: 6 1.411458 3.827293 0.027097 6 0.240296 4.576699 0.041432 6 -0.994899 3.937637 0.047010 6 -1.070336 2.545817 0.039354 6 0.111670 1.783113 0.026042 6 1.358753 2.434205 0.018384 1 2.375385 4.328814 0.022733 1 0.289991 5.658848 0.048231 1 -1.908665 4.525552 0.058270 83 0.014674 -0.341448 -0.008273 7 -2.293491 0.522643 0.032588 7 2.388795 0.307009 -0.010086 6 -3.400101 -1.990387 -0.943515 6 -3.980877 -0.890270 1.935619 6 -5.232869 0.455333 -0.548273 1 -2.925735 -1.630962 -1.863761 1 -2.637239 -2.596819 -0.440708 1 -4.103691 0.067269 2.456544 1 -3.033189 -1.300659 2.302577 1 -6.110760 -0.187607 -0.412190 1 -5.417341 1.329729 0.087116 6 3.819771 -1.435247 1.855108 6 3.335253 -2.245662 -1.086433 6 5.343744 -0.001777 -0.416304 1 2.902527 -1.999532 2.059257 1 4.643825 -2.154550 1.933719 1 3.147670 -1.825828 -2.080644 1 2.384010 -2.690538 -0.771648 1 6.151090 -0.713409 -0.205034 1 5.530121 0.847257 0.251499 6 -2.305274 1.815904 0.045959 6 2.521008 1.594051 0.005703 1 -3.241691 2.384412 0.061484 1 3.506124 2.072315 0.012011 14 -3.743003 -0.479025 0.118284 14 3.730136 -0.831977 0.079860 6 -5.111390 0.874583 -2.011898 1 -6.002273 1.405252 -2.358016 1 -4.253416 1.532612 -2.171672 1 -4.973134 0.008951 -2.665108 6 -4.616355 -2.849419 -1.284501 1 -5.379211 -2.272421 -1.813911 1 -4.343520 -3.691014 -1.926463 1 -5.089978 -3.263127 -0.391474 6 -5.136125 -1.827076 2.279133 1 -5.245954 -1.947176 3.360234 1 -6.090459 -1.455058 1.896092 1 -4.983467 -2.823953 1.859103 6 3.985873 -0.319406 2.883253 1 4.019031 -0.710797 3.903341 1 4.909571 0.243571 2.721658 1 3.155299 0.389290 2.830746 6 4.421696 -3.316933 -1.155069 1 4.151019 -4.122996 -1.841844 1 5.373172 -2.902762 -1.500676 1 4.602704 -3.771086 -0.176991 6 5.405000 0.444277 -1.875629 1 4.608793 1.154279 -2.114467 1 6.356965 0.926095 -2.113874 1 5.289690 -0.403703 -2.555813 FRONTIER MO ENERGIES: HOMO = -0.16337 LUMO = -0.06645 SINGLE POINT ENERGY: -1685.507777 LOWEST FREQUENCY: 5.9260 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1685.507777 0.509357 0.542923 0.543867 0.438729 -1684.998420 -1684.964854 -1684.963910 -1685.069048 DETAILED DEFINITIONS OF ENERGIES: Espe = -1685.507777 Ezpe = 0.509357 Ecor = 0.542923 Hcor = 0.543867 Gcor = 0.438729 Espzp = -1684.998420 delE(T) = -1684.964854 delH(T) = -1684.963910 delG(T) = -1685.069048 *** CALCULATED DATA FOR: [Bi (III) CN2TES2]2 def2svp, syn OPTIMIZED CARTESIAN COORDINATES: 83 -1.712152 0.875607 -0.179253 14 -5.195334 0.333143 0.106099 14 1.487318 2.531731 -1.283576 7 -3.652710 0.647302 0.854756 7 0.992524 1.429567 0.013718 6 -1.207380 1.437154 1.901343 6 -2.269779 1.303052 2.796219 6 0.071286 1.802659 2.323669 83 1.724663 -0.715334 -0.154818 14 5.216428 -0.455660 0.031403 14 -1.381331 -2.454983 -1.155926 7 3.673624 -0.406637 0.841755 7 -0.977839 -1.264251 0.092473 6 1.245238 -1.173931 1.955045 6 2.316948 -0.985961 2.829396 6 -0.026627 -1.526855 2.407701 6 3.244616 3.153281 -0.931119 1 3.749846 2.316150 -0.418121 1 3.175634 3.952037 -0.171267 6 4.980913 -0.227526 -1.838724 1 4.235556 0.573154 -1.988436 1 5.928685 0.209026 -2.202090 6 6.333690 0.942869 0.655495 1 5.864952 1.902093 0.371811 1 6.303374 0.918733 1.759790 6 6.085966 -2.108264 0.392619 1 6.908620 -2.233741 -0.334520 1 6.583068 -2.023355 1.376062 6 1.395015 1.591967 -2.927342 1 2.257840 0.907258 -3.008466 1 0.505756 0.938728 -2.875274 6 0.261083 3.982087 -1.305749 1 -0.642142 3.648039 -1.848845 1 -0.070288 4.147846 -0.264716 6 -4.975641 0.059650 -1.758585 1 -4.170269 -0.678131 -1.918876 1 -5.891056 -0.450482 -2.106371 6 -6.360671 1.809653 0.354341 1 -6.418855 2.021090 1.436919 1 -5.871457 2.695048 -0.089487 6 -5.992489 -1.201940 0.907440 1 -5.170192 -1.824711 1.301986 1 -6.543390 -0.851205 1.799236 6 -1.300593 -1.588822 -2.840146 1 -2.212124 -0.981035 -2.980916 1 -0.469511 -0.863211 -2.791661 6 -3.102412 -3.185839 -0.833207 1 -3.005066 -3.940429 -0.032392 1 -3.703194 -2.374944 -0.388438 6 -0.076356 -3.835597 -1.071587 1 0.826055 -3.480451 -1.602398 1 0.227300 -3.930626 -0.013043 6 -1.175156 -1.765006 1.448783 1 -1.345071 -2.861305 1.432866 1 -2.099160 -1.354292 1.897920 6 3.664308 -0.574693 2.278985 1 3.969909 0.354206 2.807428 1 4.400387 -1.340496 2.606873 6 1.205304 1.998883 1.340976 1 1.362348 3.094644 1.265598 1 2.139949 1.622600 1.797445 6 -3.629473 0.894375 2.279814 1 -3.954208 0.005210 2.863823 1 -4.340842 1.697906 2.566559 6 2.106322 -1.157216 4.201725 1 2.930309 -1.005773 4.905745 6 0.841096 -1.504034 4.668915 1 0.673239 -1.622140 5.742592 6 -0.219782 -1.688050 3.781875 1 -1.213088 -1.942194 4.163796 6 0.283004 2.024133 3.686592 1 1.282837 2.288025 4.043958 6 -0.768030 1.889371 4.593774 1 -0.586082 2.053526 5.659061 6 -2.041859 1.535402 4.156778 1 -2.859855 1.426669 4.875522 6 -7.767013 1.632558 -0.214040 1 -8.296509 0.795026 0.267875 1 -8.390040 2.530748 -0.072333 1 -7.749231 1.420406 -1.296031 6 -6.909471 -2.050465 0.029057 1 -7.739917 -1.462515 -0.393501 1 -6.361947 -2.487494 -0.820881 1 -7.357837 -2.887755 0.588484 6 -4.738957 1.306151 -2.609114 1 -3.823908 1.846125 -2.315446 1 -4.636266 1.060110 -3.678701 1 -5.571459 2.021287 -2.518028 6 1.302670 2.461766 -4.180734 1 2.177891 3.120041 -4.292039 1 1.238347 1.849739 -5.094426 1 0.410680 3.107321 -4.159852 6 0.775660 5.293597 -1.896539 1 0.012461 6.087425 -1.859144 1 1.656275 5.664256 -1.348416 1 1.075576 5.182071 -2.950284 6 4.080607 3.630418 -2.115859 1 4.203526 2.839069 -2.872521 1 3.624989 4.495870 -2.622185 1 5.093239 3.933278 -1.803214 6 4.634535 -1.447828 -2.688545 1 3.674306 -1.903822 -2.396306 1 4.554144 -1.192391 -3.757864 1 5.401526 -2.232923 -2.598930 6 5.165673 -3.327255 0.377982 1 4.344358 -3.219571 1.104569 1 4.696941 -3.474580 -0.607760 1 5.703268 -4.257749 0.622951 6 7.780965 0.893011 0.171743 1 8.380358 1.730104 0.565195 1 8.281668 -0.038117 0.482603 1 7.847703 0.941046 -0.927772 6 -1.092619 -2.503764 -4.046510 1 -1.911386 -3.230602 -4.159788 1 -1.035843 -1.929824 -4.985093 1 -0.156955 -3.078409 -3.961105 6 -3.838555 -3.785461 -2.029222 1 -4.823245 -4.187583 -1.741158 1 -4.016142 -3.032710 -2.814059 1 -3.276081 -4.611188 -2.491982 6 -0.490628 -5.204008 -1.609865 1 0.315988 -5.946639 -1.500897 1 -1.369170 -5.599425 -1.076111 1 -0.752240 -5.164998 -2.678867 FRONTIER MO ENERGIES: HOMO = -0.20748 LUMO = -0.03050 SINGLE POINT ENERGY: -3371.128699 LOWEST FREQUENCY: 15.5013 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -3371.128699 1.069578 1.136964 1.137908 0.965447 -3370.059121 -3369.991735 -3369.990791 -3370.163252 DETAILED DEFINITIONS OF ENERGIES: Espe = -3371.128699 Ezpe = 1.069578 Ecor = 1.136964 Hcor = 1.137908 Gcor = 0.965447 Espzp = -3370.059121 delE(T) = -3369.991735 delH(T) = -3369.990791 delG(T) = -3370.163252 *** CALCULATED DATA FOR: [Bi (III) CN2TES2]2, def2svp, anti OPTIMIZED CARTESIAN COORDINATES: 83 0.640896 1.098296 -1.373982 14 0.982884 2.098248 -4.696249 14 1.787902 1.418557 2.202111 7 -0.069141 1.859798 -3.327140 7 0.261336 1.006541 1.381714 6 -1.334835 2.551620 -3.300712 1 -2.117624 2.014143 -3.882032 1 -1.267487 3.552389 -3.777942 6 -1.881387 2.756867 -1.907721 6 -3.090944 3.422262 -1.686449 1 -3.660438 3.818763 -2.532439 6 -3.574015 3.567481 -0.387482 1 -4.524941 4.078516 -0.215883 6 -2.852846 3.067807 0.696719 1 -3.238756 3.193284 1.713355 6 -1.638465 2.404223 0.492699 6 -1.179071 2.242562 -0.814382 6 -0.836841 1.921243 1.685627 1 -0.456021 2.828267 2.191974 1 -1.553884 1.494901 2.417869 6 1.544177 3.911624 -4.769005 1 2.312845 4.010767 -5.556235 1 0.694852 4.527299 -5.116718 6 2.066015 4.442662 -3.436668 1 2.396458 5.491928 -3.501738 1 2.927151 3.856901 -3.072866 1 1.290767 4.390444 -2.654922 6 2.504068 0.991954 -4.454401 1 3.056853 1.343951 -3.564594 1 2.146586 -0.022775 -4.201877 6 3.449191 0.920745 -5.652169 1 2.952547 0.483715 -6.532684 1 4.336555 0.302883 -5.440553 1 3.812676 1.918654 -5.946540 6 0.085454 1.673750 -6.312417 1 0.081824 0.574022 -6.409874 1 -0.974231 1.952492 -6.170558 6 0.621304 2.324875 -7.586249 1 0.041678 2.027674 -8.475438 1 1.671068 2.054039 -7.780289 1 0.581802 3.424040 -7.526491 6 1.754689 1.076972 4.063167 1 1.639895 -0.009379 4.204997 1 2.753987 1.340760 4.453604 6 0.674753 1.807723 4.856485 1 -0.333242 1.483106 4.555602 1 0.719974 2.900431 4.720674 1 0.762347 1.616790 5.938326 6 3.228671 0.506624 1.382967 1 2.893434 -0.476285 1.022097 1 3.495524 1.078222 0.475573 6 4.460881 0.335531 2.269074 1 5.291350 -0.135034 1.719240 1 4.243476 -0.306416 3.137338 1 4.832647 1.297085 2.660936 6 2.123375 3.282537 2.013406 1 1.485246 3.850607 2.712050 1 3.150455 3.412689 2.403231 6 2.016410 3.876091 0.612550 1 2.666344 3.351181 -0.107609 1 2.312825 4.937133 0.585863 1 0.984807 3.825913 0.226661 83 -0.640896 -1.098296 1.373982 14 -0.982884 -2.098248 4.696249 14 -1.787902 -1.418557 -2.202111 7 0.069141 -1.859798 3.327140 7 -0.261336 -1.006541 -1.381714 6 1.334835 -2.551620 3.300712 1 2.117624 -2.014143 3.882032 1 1.267487 -3.552389 3.777942 6 1.881387 -2.756867 1.907721 6 3.090944 -3.422262 1.686449 1 3.660438 -3.818763 2.532439 6 3.574015 -3.567481 0.387482 1 4.524941 -4.078516 0.215883 6 2.852846 -3.067807 -0.696719 1 3.238756 -3.193284 -1.713355 6 1.638465 -2.404223 -0.492699 6 1.179071 -2.242562 0.814382 6 0.836841 -1.921243 -1.685627 1 0.456021 -2.828267 -2.191974 1 1.553884 -1.494901 -2.417869 6 -1.544177 -3.911624 4.769005 1 -2.312845 -4.010767 5.556235 1 -0.694852 -4.527299 5.116718 6 -2.066015 -4.442662 3.436668 1 -2.396458 -5.491928 3.501738 1 -2.927151 -3.856901 3.072866 1 -1.290767 -4.390444 2.654922 6 -2.504068 -0.991954 4.454401 1 -3.056853 -1.343951 3.564594 1 -2.146586 0.022775 4.201877 6 -3.449191 -0.920745 5.652169 1 -2.952547 -0.483715 6.532684 1 -4.336555 -0.302883 5.440553 1 -3.812676 -1.918654 5.946540 6 -0.085454 -1.673750 6.312417 1 -0.081824 -0.574022 6.409874 1 0.974231 -1.952492 6.170558 6 -0.621304 -2.324875 7.586249 1 -0.041678 -2.027674 8.475438 1 -1.671068 -2.054039 7.780289 1 -0.581802 -3.424040 7.526491 6 -1.754689 -1.076972 -4.063167 1 -1.639895 0.009379 -4.204997 1 -2.753987 -1.340760 -4.453604 6 -0.674753 -1.807723 -4.856485 1 0.333242 -1.483106 -4.555602 1 -0.719974 -2.900431 -4.720674 1 -0.762347 -1.616790 -5.938326 6 -3.228671 -0.506624 -1.382967 1 -2.893434 0.476285 -1.022097 1 -3.495524 -1.078222 -0.475573 6 -4.460881 -0.335531 -2.269074 1 -5.291350 0.135034 -1.719240 1 -4.243476 0.306416 -3.137338 1 -4.832647 -1.297085 -2.660936 6 -2.123375 -3.282537 -2.013406 1 -1.485246 -3.850607 -2.712050 1 -3.150455 -3.412689 -2.403231 6 -2.016410 -3.876091 -0.612550 1 -2.666344 -3.351181 0.107609 1 -2.312825 -4.937133 -0.585863 1 -0.984807 -3.825913 -0.226661 FRONTIER MO ENERGIES: HOMO = -0.20985 LUMO = -0.03568 SINGLE POINT ENERGY: -3371.129608 LOWEST FREQUENCY: 14.0398 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -3371.129608 1.068861 1.136547 1.137491 0.962478 -3370.060747 -3369.993061 -3369.992117 -3370.167131 DETAILED DEFINITIONS OF ENERGIES: Espe = -3371.129608 Ezpe = 1.068861 Ecor = 1.136547 Hcor = 1.137491 Gcor = 0.962478 Espzp = -3370.060747 delE(T) = -3369.993061 delH(T) = -3369.992117 delG(T) = -3370.167131 *** CALCULATED DATA FOR: Bi (III) CN2Dipp2, def2tzvp OPTIMIZED CARTESIAN COORDINATES: 6 -1.210879 -0.167002 4.095771 6 0.000001 -0.172726 4.778494 6 1.210880 -0.167001 4.095771 6 1.216137 -0.182491 2.706775 6 0.000000 -0.221227 2.040215 6 -1.216136 -0.182493 2.706776 1 -2.145145 -0.136759 4.648382 1 0.000001 -0.159670 5.862865 1 2.145146 -0.136757 4.648381 6 -2.464379 -0.100229 1.875474 1 -3.135992 -0.941002 2.121317 1 -3.026317 0.804232 2.165277 6 2.464380 -0.100227 1.875474 1 3.026317 0.804234 2.165276 1 3.135993 -0.940999 2.121316 83 0.000000 -0.232590 -0.133802 7 2.153749 -0.094452 0.473147 7 -2.153749 -0.094454 0.473148 6 3.251607 0.074627 -0.393927 6 3.916966 -1.053085 -0.911185 6 3.659099 1.368954 -0.770981 6 4.957294 -0.865574 -1.814258 6 4.704331 1.508254 -1.676880 6 5.352012 0.403091 -2.200231 1 5.466654 -1.730350 -2.226546 1 5.014959 2.501808 -1.982858 1 6.163509 0.530550 -2.907864 6 -3.251608 0.074625 -0.393925 6 -3.659101 1.368953 -0.770977 6 -3.916966 -1.053087 -0.911185 6 -4.704335 1.508252 -1.676875 6 -4.957295 -0.865576 -1.814256 6 -5.352015 0.403089 -2.200227 1 -5.014965 2.501807 -1.982851 1 -5.466656 -1.730351 -2.226545 1 -6.163513 0.530549 -2.907859 6 -2.956496 2.598978 -0.239960 6 -3.926442 3.599283 0.381387 6 -2.116545 3.259203 -1.331489 1 -2.270625 2.270257 0.544391 1 -4.527830 3.132054 1.164508 1 -3.379627 4.436315 0.823587 1 -4.612673 4.011701 -0.362861 1 -1.389499 2.558987 -1.751642 1 -2.747609 3.606210 -2.154297 1 -1.570281 4.120609 -0.937175 6 -3.499391 -2.454100 -0.524274 6 -2.803595 -3.156249 -1.688414 6 -4.669096 -3.285356 -0.006095 1 -2.770842 -2.362212 0.284747 1 -1.934480 -2.588368 -2.031045 1 -2.466574 -4.154872 -1.396592 1 -3.480454 -3.264086 -2.540538 1 -5.169587 -2.786611 0.826994 1 -5.415861 -3.461230 -0.784851 1 -4.319508 -4.261741 0.339875 6 2.956493 2.598980 -0.239964 6 2.116543 3.259204 -1.331495 6 3.926436 3.599285 0.381384 1 2.270620 2.270259 0.544385 1 1.389498 2.558989 -1.751649 1 1.570278 4.120611 -0.937183 1 2.747608 3.606212 -2.154302 1 4.527822 3.132056 1.164507 1 4.612670 4.011702 -0.362862 1 3.379621 4.436317 0.823583 6 3.499394 -2.454097 -0.524270 6 4.669101 -3.285347 -0.006084 6 2.803603 -3.156255 -1.688409 1 2.770842 -2.362208 0.284749 1 5.169587 -2.786597 0.827005 1 4.319516 -4.261732 0.339888 1 5.415869 -3.461221 -0.784837 1 1.934487 -2.588378 -2.031044 1 3.480464 -3.264093 -2.540530 1 2.466585 -4.154877 -1.396583 FRONTIER MO ENERGIES: HOMO = -0.21365 LUMO = -0.10070 SINGLE POINT ENERGY: -1567.132198 LOWEST FREQUENCY: 11.3171 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1567.132198 0.654742 0.691591 0.692535 0.582318 -1566.477457 -1566.440607 -1566.439663 -1566.549880 DETAILED DEFINITIONS OF ENERGIES: Espe = -1567.132198 Ezpe = 0.654742 Ecor = 0.691591 Hcor = 0.692535 Gcor = 0.582318 Espzp = -1566.477457 delE(T) = -1566.440607 delH(T) = -1566.439663 delG(T) = -1566.549880 *** CALCULATED DATA FOR: Bi (III) CN2Dipp2, def2svp OPTIMIZED CARTESIAN COORDINATES: 6 -1.217547 -0.196694 4.113956 6 -0.000009 -0.206641 4.799030 6 1.217536 -0.196680 4.113969 6 1.224804 -0.202333 2.717149 6 0.000005 -0.236151 2.050351 6 -1.224801 -0.202345 2.717137 1 -2.158662 -0.171206 4.671609 1 -0.000015 -0.201103 5.892118 1 2.158644 -0.171178 4.671630 6 -2.475944 -0.117368 1.881751 1 -3.151131 -0.965254 2.131799 1 -3.044463 0.788733 2.185689 6 2.475956 -0.117363 1.881776 1 3.044529 0.788685 2.185764 1 3.151089 -0.965306 2.131784 83 0.000017 -0.237402 -0.142565 7 2.175397 -0.101739 0.477573 7 -2.175380 -0.101836 0.477546 6 3.268270 0.078351 -0.393197 6 3.942192 -1.048437 -0.923250 6 3.670494 1.384506 -0.766018 6 4.987818 -0.848401 -1.828963 6 4.721141 1.535710 -1.675197 6 5.379356 0.431567 -2.206624 1 5.505341 -1.714842 -2.250284 1 5.028674 2.540806 -1.977253 1 6.197828 0.569027 -2.917585 6 -3.268251 0.078287 -0.393228 6 -3.670488 1.384468 -0.765922 6 -3.942183 -1.048463 -0.923360 6 -4.721179 1.535752 -1.675037 6 -4.987826 -0.848349 -1.829036 6 -5.379388 0.431653 -2.206561 1 -5.028733 2.540875 -1.976983 1 -5.505365 -1.714752 -2.250415 1 -6.197881 0.569171 -2.917487 6 -2.952930 2.608588 -0.227905 6 -3.909245 3.608051 0.421173 6 -2.109575 3.271882 -1.318588 1 -2.258281 2.258248 0.550443 1 -4.507707 3.131189 1.212347 1 -3.350160 4.443400 0.871696 1 -4.609924 4.039148 -0.311659 1 -1.386869 2.563085 -1.753338 1 -2.741516 3.639438 -2.143101 1 -1.544476 4.128717 -0.917439 6 -3.523842 -2.456889 -0.546493 6 -2.841449 -3.158964 -1.721784 6 -4.687937 -3.284007 -0.002538 1 -2.775788 -2.362031 0.255202 1 -1.969726 -2.586899 -2.077176 1 -2.496093 -4.165483 -1.435514 1 -3.530424 -3.269001 -2.574837 1 -5.171197 -2.780758 0.848793 1 -5.460607 -3.456469 -0.768887 1 -4.337216 -4.271208 0.337898 6 2.952919 2.608678 -0.228143 6 2.109310 3.271643 -1.318832 6 3.909244 3.608388 0.420533 1 2.258445 2.258448 0.550408 1 1.386598 2.562675 -1.753294 1 1.544198 4.128518 -0.917788 1 2.741075 3.639061 -2.143542 1 4.507917 3.131768 1.211691 1 4.609726 4.039426 -0.312522 1 3.350144 4.443763 0.870991 6 3.523861 -2.456829 -0.546249 6 4.687958 -3.283808 -0.002073 6 2.841569 -3.159097 -1.721481 1 2.775745 -2.361887 0.255381 1 5.171087 -2.780424 0.849252 1 4.337283 -4.271001 0.338437 1 5.460723 -3.456277 -0.768325 1 1.969864 -2.587094 -2.077013 1 3.530595 -3.269278 -2.574474 1 2.496205 -4.165570 -1.435067 FRONTIER MO ENERGIES: HOMO = -0.21113 LUMO = -0.10054 SINGLE POINT ENERGY: -1565.717182 LOWEST FREQUENCY: 12.1634 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1565.717182 0.656126 0.692876 0.693820 0.583896 -1565.061056 -1565.024306 -1565.023362 -1565.133286 DETAILED DEFINITIONS OF ENERGIES: Espe = -1565.717182 Ezpe = 0.656126 Ecor = 0.692876 Hcor = 0.693820 Gcor = 0.583896 Espzp = -1565.061056 delE(T) = -1565.024306 delH(T) = -1565.023362 delG(T) = -1565.133286 *** CALCULATED DATA FOR: Bi (I) CN2Dipp2, def2tzvp OPTIMIZED CARTESIAN COORDINATES: 6 -1.204363 0.008441 3.909119 6 -0.000002 0.010112 4.603401 6 1.204361 0.008526 3.909120 6 1.214818 0.005245 2.515352 6 -0.000000 0.003529 1.804130 6 -1.214819 0.005155 2.515351 1 -2.143893 0.009721 4.454342 1 -0.000002 0.012673 5.686524 1 2.143890 0.009871 4.454344 83 -0.000002 -0.001165 -0.333431 7 2.317562 0.000609 0.445056 7 -2.317560 0.000525 0.445057 6 3.480130 -0.000728 -0.363110 6 4.025018 -1.225737 -0.773379 6 4.025640 1.222908 -0.776698 6 5.156640 -1.199948 -1.580829 6 5.157220 1.194320 -1.584121 6 5.724682 -0.003499 -1.981810 1 5.602155 -2.135756 -1.899832 1 5.603156 2.129023 -1.905778 1 6.608399 -0.004567 -2.609820 6 -3.480127 -0.000749 -0.363109 6 -4.025645 1.222919 -0.776587 6 -4.025009 -1.225726 -0.773489 6 -5.157224 1.194397 -1.584013 6 -5.156628 -1.199870 -1.580940 6 -5.724677 -0.003389 -1.981813 1 -5.603167 2.129127 -1.905582 1 -5.602133 -2.135653 -1.900032 1 -6.608393 -0.004406 -2.609825 6 -3.429335 2.542582 -0.339944 6 -4.307364 3.210173 0.716699 6 -3.177602 3.480315 -1.516228 1 -2.459206 2.332379 0.117372 1 -4.443529 2.562465 1.586060 1 -3.858178 4.147042 1.056832 1 -5.298454 3.436523 0.313164 1 -2.546257 3.004914 -2.269923 1 -4.109118 3.785007 -2.000207 1 -2.673553 4.387589 -1.173682 6 -3.428196 -2.543891 -0.333032 6 -3.176970 -3.485373 -1.506392 6 -4.305538 -3.208134 0.726312 1 -2.457875 -2.332004 0.123104 1 -2.546016 -3.012355 -2.261918 1 -2.672689 -4.391509 -1.161185 1 -4.108679 -3.791702 -1.988972 1 -4.441323 -2.557549 1.593585 1 -5.296805 -3.435975 0.324050 1 -3.856007 -4.143794 1.069302 6 3.429320 2.542606 -0.340177 6 3.177674 3.480271 -1.516532 6 4.307296 3.210251 0.716477 1 2.459160 2.332446 0.117094 1 2.546381 3.004830 -2.270246 1 2.673603 4.387566 -1.174074 1 4.109224 3.784935 -2.000462 1 4.443396 2.562600 1.585890 1 5.298414 3.436555 0.312986 1 3.858106 4.147152 1.056519 6 3.428214 -2.543866 -0.332801 6 4.305601 -3.208051 0.726541 6 3.176908 -3.485421 -1.506086 1 2.457920 -2.331935 0.123373 1 4.441444 -2.557410 1.593762 1 3.856073 -4.143681 1.069618 1 5.296843 -3.435938 0.324242 1 2.545916 -3.012444 -2.261606 1 4.108586 -3.791791 -1.988701 1 2.672636 -4.391529 -1.160793 6 -2.415065 0.003454 1.733260 6 2.415066 0.003636 1.733261 1 -3.393062 0.004674 2.218450 1 3.393062 0.004877 2.218453 FRONTIER MO ENERGIES: HOMO = -0.17270 LUMO = -0.07128 SINGLE POINT ENERGY: -1565.974803 LOWEST FREQUENCY: 5.8623 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -1565.974803 0.633246 0.669995 0.670939 0.555971 -1565.341557 -1565.304808 -1565.303864 -1565.418832 DETAILED DEFINITIONS OF ENERGIES: Espe = -1565.974803 Ezpe = 0.633246 Ecor = 0.669995 Hcor = 0.670939 Gcor = 0.555971 Espzp = -1565.341557 delE(T) = -1565.304808 delH(T) = -1565.303864 delG(T) = -1565.418832 *** CALCULATED DATA FOR: [Bi (III) CN2Dipp2)]2, def2svp, syn OPTIMIZED CARTESIAN COORDINATES: 83 -1.758643 0.640510 -0.093093 7 -3.585363 0.069480 1.041161 7 0.808549 1.494367 0.021497 6 -1.222691 1.016752 2.030251 6 -2.242918 0.776693 2.953523 6 0.029475 1.490428 2.424345 83 1.830698 -0.636561 -0.252050 7 3.656016 -0.209141 0.888422 7 -0.876613 -1.494994 -0.173494 6 1.298701 -1.319942 1.791205 6 2.327207 -1.154945 2.725071 6 0.068017 -1.884474 2.138745 6 -1.045252 -2.116578 1.130544 1 -1.210404 -3.199433 1.023351 1 -1.977301 -1.741553 1.590100 6 3.641234 -0.558345 2.290810 1 3.858901 0.321458 2.934374 1 4.443483 -1.284620 2.529866 6 1.103383 1.830534 1.415453 1 1.355932 2.896206 1.506332 1 2.031114 1.324915 1.731227 6 -3.596634 0.343586 2.454741 1 -3.933999 -0.533867 3.049072 1 -4.324908 1.147821 2.701387 6 2.106053 -1.542809 4.050501 1 2.893713 -1.413550 4.798601 6 0.876654 -2.085524 4.414773 1 0.699415 -2.376450 5.453277 6 -0.134585 -2.258258 3.469356 1 -1.098658 -2.678280 3.772173 6 0.274576 1.674888 3.787114 1 1.256502 2.024950 4.119639 6 -0.725962 1.408726 4.722314 1 -0.520441 1.548749 5.786666 6 -1.983850 0.971017 4.313913 1 -2.766034 0.777377 5.053946 6 -0.806083 -2.271427 -1.363394 6 0.157516 -3.330347 -1.505552 6 -1.600578 -1.966617 -2.512074 6 0.427513 -3.855384 -2.771485 6 -1.246477 -2.493733 -3.761204 6 -0.217055 -3.405744 -3.915645 1 1.179102 -4.642420 -2.861462 1 -1.834877 -2.203320 -4.635364 1 0.043990 -3.800239 -4.899999 6 -4.823075 -0.221740 0.431960 6 -5.337147 -1.544141 0.454840 6 -5.559353 0.798054 -0.226430 6 -6.512422 -1.835302 -0.242214 6 -6.724951 0.458081 -0.921582 6 -7.196944 -0.849615 -0.945478 1 -6.897336 -2.859128 -0.238574 1 -7.285731 1.239988 -1.441780 1 -8.107513 -1.096882 -1.496874 6 0.813391 2.579620 -0.902893 6 0.370766 3.889393 -0.510893 6 1.199991 2.425908 -2.270135 6 0.621407 4.982695 -1.345699 6 1.407807 3.556073 -3.066098 6 1.184859 4.843485 -2.604238 1 0.321030 5.976582 -1.003076 1 1.762610 3.411974 -4.089085 1 1.388267 5.712530 -3.233135 6 4.914189 0.111070 0.321492 6 5.233744 1.452670 -0.017702 6 5.867413 -0.911631 0.077598 6 6.495573 1.741853 -0.544369 6 7.123961 -0.570043 -0.432259 6 7.445946 0.745698 -0.737605 1 6.742092 2.773402 -0.804147 1 7.861573 -1.358023 -0.608710 1 8.431448 0.994254 -1.139282 6 5.554865 -2.378167 0.311362 6 6.429474 -2.989721 1.407054 6 5.673006 -3.178321 -0.987611 1 4.505991 -2.441582 0.640032 1 6.349658 -2.429453 2.351046 1 6.137640 -4.033657 1.604095 1 7.491959 -2.989813 1.114776 1 5.044187 -2.747267 -1.781896 1 6.709457 -3.191874 -1.359886 1 5.361467 -4.223377 -0.833681 6 4.239205 2.573757 0.210906 6 4.323410 3.701697 -0.813181 6 4.361413 3.126762 1.632401 1 3.240039 2.131298 0.114481 1 4.318477 3.314045 -1.842424 1 3.452780 4.367164 -0.710050 1 5.229064 4.315944 -0.682782 1 4.223195 2.338799 2.386858 1 5.358155 3.569223 1.791112 1 3.609394 3.911817 1.813972 6 -0.511989 4.191325 0.698897 6 -1.895677 4.663403 0.237923 6 0.102791 5.190121 1.678949 1 -0.696513 3.269412 1.256807 1 -2.343719 3.948663 -0.469406 1 -2.575640 4.761713 1.099770 1 -1.852695 5.638942 -0.271115 1 1.083213 4.850926 2.048191 1 0.252981 6.176648 1.212686 1 -0.554188 5.329823 2.551464 6 0.861403 -4.012864 -0.336887 6 2.338262 -4.318680 -0.584618 6 0.116717 -5.297330 0.043189 1 0.838831 -3.354430 0.536481 1 2.881034 -3.440372 -0.964137 1 2.821743 -4.632270 0.353558 1 2.486840 -5.130132 -1.313594 1 -0.947287 -5.108194 0.251526 1 0.159641 -6.026335 -0.781910 1 0.565556 -5.761714 0.935815 6 -2.930638 -1.221296 -2.486985 6 -4.072735 -2.139684 -2.941815 6 -2.948126 0.049998 -3.335419 1 -3.176733 -0.970860 -1.443185 1 -4.064517 -3.093922 -2.399189 1 -5.041596 -1.651882 -2.755292 1 -4.002099 -2.364018 -4.017524 1 -2.186202 0.780178 -3.025998 1 -2.759425 -0.186666 -4.394063 1 -3.933550 0.535988 -3.274772 6 1.410193 1.087524 -2.960250 6 2.895326 0.744644 -3.097325 6 0.718192 0.999159 -4.323198 1 0.907615 0.312325 -2.361709 1 3.450038 0.828408 -2.148656 1 3.039635 -0.273707 -3.493011 1 3.376538 1.449997 -3.793169 1 -0.332281 1.316138 -4.259362 1 1.213192 1.622959 -5.082906 1 0.737362 -0.041173 -4.683710 6 -4.651788 -2.639955 1.249456 6 -4.095129 -3.755407 0.366948 6 -5.573118 -3.196044 2.336091 1 -3.794476 -2.171974 1.749988 1 -3.348743 -3.369454 -0.342414 1 -3.606360 -4.528801 0.981617 1 -4.890401 -4.248593 -0.214918 1 -5.953653 -2.392572 2.985328 1 -6.444725 -3.714204 1.904683 1 -5.036216 -3.922151 2.967538 6 -5.158574 2.259613 -0.127609 6 -6.189137 3.047121 0.685523 6 -4.920459 2.912779 -1.487969 1 -4.211321 2.296027 0.433883 1 -6.349528 2.590276 1.673766 1 -5.853832 4.085742 0.837177 1 -7.164004 3.080585 0.172696 1 -4.111674 2.413300 -2.041488 1 -5.823781 2.877893 -2.117708 1 -4.642894 3.971718 -1.368753 FRONTIER MO ENERGIES: HOMO = -0.20345 LUMO = -0.04328 SINGLE POINT ENERGY: -3131.501341 LOWEST FREQUENCY: 15.2836 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -3131.501341 1.318865 1.391468 1.392413 1.213475 -3130.182477 -3130.109873 -3130.108929 -3130.287866 DETAILED DEFINITIONS OF ENERGIES: Espe = -3131.501341 Ezpe = 1.318865 Ecor = 1.391468 Hcor = 1.392413 Gcor = 1.213475 Espzp = -3130.182477 delE(T) = -3130.109873 delH(T) = -3130.108929 delG(T) = -3130.287866 *** CALCULATED DATA FOR: [Bi (III) CN2Dipp2)]2, def2svp, anti OPTIMIZED CARTESIAN COORDINATES: 83 1.877876 0.866576 -0.193834 7 3.088444 -0.523388 -1.366640 7 -1.146349 1.959262 -0.240821 6 2.379038 -1.219276 -2.416761 1 2.032831 -2.229391 -2.109037 1 3.059320 -1.390865 -3.270419 6 1.176410 -0.451174 -2.898307 6 0.589168 -0.735220 -4.138320 1 0.998385 -1.532914 -4.765325 6 -0.501580 0.007923 -4.574459 1 -0.955616 -0.204204 -5.545526 6 -1.025137 1.021843 -3.770400 1 -1.892185 1.593951 -4.114090 6 -0.478081 1.296264 -2.514072 6 0.631723 0.545696 -2.082762 6 -1.134101 2.348696 -1.634535 1 -0.610858 3.305966 -1.780716 1 -2.154184 2.531952 -2.028599 83 -1.746304 -0.300910 -0.170398 7 -3.885342 -0.744984 0.008166 7 1.063765 -0.454017 1.481690 6 -4.389201 -0.944986 1.346340 1 -5.182401 -0.210646 1.606354 1 -4.878166 -1.936859 1.426537 6 -3.302085 -0.854416 2.385993 6 -3.545689 -1.144243 3.735567 1 -4.538862 -1.475149 4.053151 6 -2.521175 -1.012294 4.667750 1 -2.709397 -1.254481 5.716850 6 -1.253069 -0.569457 4.277275 1 -0.459667 -0.456983 5.021749 6 -0.988979 -0.270891 2.940108 6 -2.021610 -0.437006 2.013916 6 0.350848 0.295123 2.518672 1 0.955726 0.379497 3.430854 1 0.170639 1.332443 2.184690 6 4.500933 -0.571076 -1.384533 6 5.255085 0.574729 -1.765147 6 5.179491 -1.768858 -1.046886 6 6.650500 0.498046 -1.768876 6 6.576740 -1.803608 -1.096654 6 7.313880 -0.680017 -1.442417 1 7.237960 1.373290 -2.051331 1 7.097486 -2.730257 -0.843600 1 8.405811 -0.719229 -1.462109 6 -1.035770 2.892947 0.811916 6 -2.046160 2.947096 1.816571 6 0.110074 3.738715 0.989933 6 -1.763278 3.526421 3.056393 6 0.328138 4.329702 2.239108 6 -0.556925 4.169587 3.297198 1 -2.515787 3.494121 3.845383 1 1.225495 4.932648 2.389017 1 -0.335927 4.596751 4.277842 6 1.864555 -1.483653 2.058767 6 2.996326 -1.209619 2.894994 6 1.441286 -2.830793 1.909487 6 3.566267 -2.276868 3.603831 6 2.071335 -3.855255 2.622598 6 3.113220 -3.584269 3.492894 1 4.416639 -2.067631 4.259402 1 1.716369 -4.882751 2.506291 1 3.586833 -4.384360 4.066599 6 -4.702172 -1.181878 -1.061128 6 -4.725537 -2.554673 -1.422958 6 -5.507942 -0.266034 -1.779761 6 -5.542623 -2.972891 -2.476746 6 -6.302414 -0.726970 -2.834147 6 -6.328111 -2.070808 -3.184686 1 -5.559192 -4.030969 -2.753093 1 -6.921948 -0.015261 -3.386998 1 -6.958685 -2.415472 -4.008080 6 -3.480236 2.581275 1.480729 1 -3.494813 1.652969 0.893853 6 1.042690 4.152364 -0.143384 1 1.071694 3.348287 -0.896923 6 4.580107 1.849404 -2.247584 1 3.673016 2.007020 -1.639701 6 4.421483 -3.018487 -0.647605 1 3.406921 -2.691560 -0.371097 6 0.281293 -3.218067 1.016431 1 -0.054432 -2.285791 0.538637 6 3.795107 0.097231 3.057568 1 4.399600 -0.094284 3.958987 6 -3.876768 -3.584861 -0.705395 1 -3.305596 -3.048516 0.067658 6 -5.544198 1.202629 -1.417752 1 -4.811936 1.340199 -0.610850 6 -5.122045 2.088242 -2.589198 1 -5.838937 2.029526 -3.423879 1 -5.057608 3.142935 -2.279738 1 -4.138190 1.784558 -2.979198 6 -4.037251 3.700678 0.591419 1 -3.979799 4.667852 1.115646 1 -3.463225 3.792046 -0.342355 1 -5.090551 3.516342 0.331731 6 2.488920 4.423200 0.274259 1 2.912961 3.605009 0.875236 1 3.121833 4.552501 -0.616774 1 2.576662 5.347692 0.864532 6 -2.869980 -4.235396 -1.654626 1 -3.376449 -4.771060 -2.472894 1 -2.206199 -3.484890 -2.112164 1 -2.245252 -4.967461 -1.119319 6 5.419333 3.110607 -2.071146 1 5.779979 3.219198 -1.036874 1 6.294621 3.120670 -2.739466 1 4.820061 3.999947 -2.320442 6 5.018502 -3.714167 0.573077 1 4.365241 -4.538775 0.894458 1 6.010578 -4.143028 0.359446 1 5.113515 -3.024599 1.422873 6 0.717863 -4.175250 -0.092136 1 1.558650 -3.763984 -0.668710 1 1.041351 -5.146699 0.315102 1 -0.110068 -4.367529 -0.790173 6 4.812158 0.255801 1.924054 1 4.341752 0.527644 0.968414 1 5.534322 1.053290 2.160137 1 5.371940 -0.671408 1.738148 6 -4.728574 -4.639514 0.001913 1 -5.454712 -4.176576 0.687268 1 -5.296388 -5.248646 -0.719752 1 -4.093857 -5.322801 0.588683 6 -6.917966 1.603447 -0.878604 1 -6.932474 2.663534 -0.578895 1 -7.704033 1.463669 -1.638174 1 -7.192043 0.997118 -0.001713 6 -4.386940 2.371509 2.686786 1 -5.379206 2.030868 2.352878 1 -3.980768 1.618183 3.377214 1 -4.544384 3.306759 3.247575 6 0.475961 5.399513 -0.836672 1 0.471794 6.248719 -0.135574 1 1.085039 5.678529 -1.711685 1 -0.562206 5.251448 -1.168571 6 4.119726 1.700373 -3.699035 1 3.426420 0.857016 -3.816509 1 3.601926 2.609767 -4.043746 1 4.985246 1.526699 -4.358140 6 4.328801 -4.005720 -1.815163 1 3.717299 -4.880249 -1.540416 1 3.889494 -3.550858 -2.714086 1 5.332106 -4.370616 -2.089667 6 -0.883910 -3.790582 1.823793 1 -1.221242 -3.084356 2.596180 1 -1.740242 -4.016544 1.170197 1 -0.596070 -4.728853 2.324271 6 3.108913 1.431918 3.346342 1 2.495920 1.811003 2.517360 1 2.471491 1.391367 4.240442 1 3.886279 2.188944 3.536333 FRONTIER MO ENERGIES: HOMO = -0.20254 LUMO = -0.05592 SINGLE POINT ENERGY: -3131.469189 LOWEST FREQUENCY: 14.6458 EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -3131.469189 1.318298 1.391320 1.392264 1.210189 -3130.150892 -3130.077869 -3130.076925 -3130.259001 DETAILED DEFINITIONS OF ENERGIES: Espe = -3131.469189 Ezpe = 1.318298 Ecor = 1.391320 Hcor = 1.392264 Gcor = 1.210189 Espzp = -3130.150892 delE(T) = -3130.077869 delH(T) = -3130.076925 delG(T) = -3130.259001 *** CALCULATED DATA FOR: Tris(Ph3PNTMS)Bi, def2svp OPTIMIZED CARTESIAN COORDINATES: 83 0.000005 -0.000011 -0.189286 15 -0.339100 3.735582 -0.022126 14 2.236548 3.118007 1.388540 7 0.774952 2.829569 0.559055 6 -1.267643 2.886953 -1.330009 6 -1.214608 1.493397 -1.511053 6 -2.058053 3.690129 -2.166888 6 -1.550388 4.321793 1.216332 6 0.252075 5.268723 -0.817351 6 -2.829666 3.127005 -3.168582 6 -1.982953 0.966417 -2.554583 6 -2.785553 1.758955 -3.362971 6 1.238740 5.131541 -1.796324 6 -1.205137 4.193589 2.559197 6 -2.763472 4.922867 0.892472 6 3.710088 2.982806 0.246735 6 2.342275 4.830164 2.149504 6 1.766356 6.254503 -2.412488 6 -0.184742 6.541670 -0.473835 6 2.348793 1.856530 2.760618 6 0.335723 7.660770 -1.111638 6 1.306018 7.514336 -2.077448 6 -3.229896 5.277702 3.221884 6 -3.598945 5.403379 1.892363 6 -2.043196 4.678157 3.553859 1 1.558021 1.936821 3.462255 1 2.237566 5.548429 1.431818 1 3.711756 3.685494 -0.400264 1 -3.354056 3.651770 -3.716404 1 -1.968825 0.090555 -2.688563 1 -3.258811 1.392232 -4.019346 1 -2.040997 4.640937 -2.043006 1 -4.366040 5.793660 1.646402 1 -3.018645 5.010883 0.009070 1 -0.412607 3.767490 2.762602 1 1.546106 4.277802 -2.010548 1 -0.820631 6.637459 0.202015 1 -3.794998 5.633918 3.860769 1 2.148770 0.942336 2.401956 1 1.661609 4.923410 2.841944 1 2.407204 6.147395 -3.069044 1 1.657524 8.262209 -2.546107 1 0.021199 8.550339 -0.865497 1 3.201628 4.963224 2.526379 1 3.735174 2.132012 -0.230760 1 4.484801 3.005336 0.771836 1 -1.795646 4.611280 4.466654 1 3.231084 1.898099 3.162919 15 3.404657 -1.574120 -0.022126 14 1.581997 -3.495910 1.388540 7 2.063000 -2.085910 0.559055 6 3.133995 -0.345664 -1.330009 6 1.900622 0.305185 -1.511053 6 4.224770 -0.062736 -2.166888 6 4.517974 -0.818219 1.216332 6 4.436809 -2.852662 -0.817351 6 4.122896 0.887062 -3.168582 6 1.828416 1.234081 -2.554583 6 2.916073 1.532883 -3.362971 6 3.824673 -3.638549 -1.796324 6 4.234321 -1.053113 2.559197 6 5.645061 -0.068195 0.892472 6 0.728140 -4.704431 0.246735 6 3.011905 -4.443550 2.149504 6 4.533379 -4.656959 -2.412488 6 5.757622 -3.110841 -0.473835 6 0.433403 -2.962376 2.760618 6 6.466558 -4.121128 -1.111638 6 5.854594 -4.888212 -2.077448 6 6.185569 0.158323 3.221884 6 6.478933 0.415091 1.892363 6 5.072998 -0.569617 3.553859 1 0.898324 -2.317694 3.462255 1 3.686296 -4.712002 1.431818 1 1.335851 -5.057221 -0.400264 1 4.839551 1.078815 -3.716404 1 1.062833 1.659777 -2.688563 1 2.835111 2.126099 -4.019346 1 5.039666 -0.552911 -2.043006 1 7.200474 0.884273 1.646402 1 5.848872 0.108783 0.009070 1 3.469043 -1.526415 2.762602 1 2.931629 -3.477866 -2.010548 1 6.158521 -2.608040 0.202015 1 6.776613 0.469608 3.860769 1 -0.258300 -2.332055 2.401956 1 3.432992 -3.900699 2.841944 1 4.120195 -5.158395 -3.069044 1 6.326518 -5.566561 -2.546107 1 7.394208 -4.293526 -0.865497 1 2.697461 -5.254301 2.526379 1 -0.021213 -4.300760 -0.230760 1 0.360294 -5.386617 0.771836 1 4.891306 -0.750564 4.466654 1 0.028257 -3.747248 3.162919 15 -3.065559 -2.161458 -0.022126 14 -3.818547 0.377907 1.388540 7 -2.837954 -0.743654 0.559055 6 -1.866353 -2.541284 -1.330009 6 -0.686015 -1.798577 -1.511053 6 -2.166719 -3.627388 -2.166888 6 -2.967588 -3.503569 1.216332 6 -4.688885 -2.416056 -0.817351 6 -1.293232 -4.014062 -3.168582 6 0.154534 -2.200493 -2.554583 6 -0.130523 -3.291834 -3.362971 6 -5.063416 -1.492987 -1.796324 6 -3.029185 -3.140471 2.559197 6 -2.881591 -4.854667 0.892472 6 -4.438229 1.721630 0.246735 6 -5.354182 -0.386610 2.149504 6 -6.299737 -1.597540 -2.412488 6 -5.572881 -3.430824 -0.473835 6 -2.782197 1.105853 2.760618 6 -6.802283 -3.539638 -1.111638 6 -7.160615 -2.626119 -2.077448 6 -2.955675 -5.436020 3.221884 6 -2.879991 -5.818464 1.892363 6 -3.029804 -4.108535 3.553859 1 -2.456346 0.380878 3.462255 1 -5.923863 -0.836423 1.431818 1 -5.047610 1.371731 -0.400264 1 -1.485497 -4.730579 -3.716404 1 0.905989 -1.750328 -2.688563 1 0.423697 -3.518326 -4.019346 1 -2.998670 -4.088021 -2.043006 1 -2.834437 -6.677929 1.646402 1 -2.830229 -5.119661 0.009070 1 -3.056437 -2.241070 2.762602 1 -4.477738 -0.799930 -2.010548 1 -5.337892 -4.029414 0.202015 1 -2.981617 -6.103521 3.860769 1 -1.890471 1.389725 2.401956 1 -5.094602 -1.022707 2.841944 1 -6.527402 -0.988995 -3.069044 1 -7.984045 -2.695644 -2.546107 1 -7.415410 -4.256808 -0.865497 1 -5.899091 0.291083 2.526379 1 -3.713964 2.168753 -0.230760 1 -4.845097 2.381287 0.771836 1 -3.095663 -3.860712 4.466654 1 -3.259343 1.849154 3.162919 FRONTIER MO ENERGIES: HOMO = -0.19990 LUMO = -0.02937 SINGLE POINT ENERGY: -4706.403085 LOWEST FREQUENCY: EXCEL FRIENDLY FORMAT FOR ENERGIES: COLUMN 1: Espe Ezpe Ecor Hcor Gcor Espzp delE(T) delH(T) delG(T) COLUMN 2: -4706.403085 DETAILED DEFINITIONS OF ENERGIES: Espe = -4706.403085 ***