Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_chlorobenzene_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_chlorobenzene_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-632.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 634. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 21-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chloro benzene) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=14,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=14/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.96472 7.97746 6.69519 F -2.00312 10.81278 2.79049 F 2.38233 9.35961 -0.04947 O 1.08452 8.43085 4.47081 N 1.11262 11.20823 5.09455 N 2.11413 10.93609 5.95848 N 2.69904 12.62922 4.57561 N -0.48753 7.38056 6.49154 N 3.76403 4.20292 11.97736 C 3.03842 11.81292 5.60669 C 1.47936 12.21516 4.2797 C -0.11088 10.43868 5.11035 C -0.05423 9.19652 4.17788 C -1.35127 8.34129 4.37655 C -1.36444 7.11531 3.45392 C -1.47285 7.89372 5.80751 C -2.18297 7.27822 8.05215 C -0.86287 7.03215 7.77147 C 2.98064 4.68559 11.26607 C 0.12482 6.43718 8.68257 C -0.10952 6.36789 10.06413 C 0.82063 5.79245 10.91413 C 2.01676 5.27792 10.39255 C 2.26647 5.34928 9.01513 C 1.32669 5.92409 8.17368 C 0.06639 9.64806 2.72628 C 1.18317 9.29183 1.96838 C 1.29497 9.71886 0.65379 C 0.32757 10.50071 0.04135 C -0.7912 10.86347 0.7848 C -0.90069 10.43626 2.09835 H 3.98979 11.86846 6.1187 H 0.83474 12.61152 3.50764 H 0.91104 7.99284 5.32694 H -2.21155 8.97373 4.14046 H -2.73316 7.07029 8.9586 H -1.0194 6.78279 10.48535 H 0.63188 5.74616 11.98125 H 3.19186 4.95204 8.61191 H 1.51556 5.97298 7.10718 H 1.95883 8.68224 2.41458 H 0.44915 10.81578 -0.98888 H -1.58037 11.47302 0.35855 H -0.93987 11.09 4.82857 H -0.25817 10.11452 6.14199 H -0.48162 6.49755 3.63367 H -2.25703 6.51127 3.63614 H -1.36729 7.42258 2.40531 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964723 7.977456 6.695193 2 9 0 -2.003124 10.812780 2.790491 3 9 0 2.382332 9.359613 -0.049473 4 8 0 1.084525 8.430847 4.470814 5 7 0 1.112618 11.208229 5.094552 6 7 0 2.114132 10.936089 5.958476 7 7 0 2.699039 12.629215 4.575606 8 7 0 -0.487530 7.380558 6.491536 9 7 0 3.764029 4.202922 11.977360 10 6 0 3.038419 11.812919 5.606689 11 6 0 1.479358 12.215161 4.279704 12 6 0 -0.110884 10.438683 5.110350 13 6 0 -0.054232 9.196516 4.177880 14 6 0 -1.351270 8.341294 4.376552 15 6 0 -1.364436 7.115305 3.453919 16 6 0 -1.472847 7.893717 5.807505 17 6 0 -2.182972 7.278218 8.052153 18 6 0 -0.862872 7.032146 7.771469 19 6 0 2.980640 4.685593 11.266073 20 6 0 0.124823 6.437176 8.682566 21 6 0 -0.109522 6.367891 10.064134 22 6 0 0.820627 5.792452 10.914127 23 6 0 2.016765 5.277920 10.392554 24 6 0 2.266465 5.349277 9.015134 25 6 0 1.326689 5.924094 8.173677 26 6 0 0.066392 9.648061 2.726280 27 6 0 1.183167 9.291827 1.968383 28 6 0 1.294974 9.718860 0.653793 29 6 0 0.327565 10.500711 0.041347 30 6 0 -0.791196 10.863468 0.784801 31 6 0 -0.900685 10.436261 2.098353 32 1 0 3.989787 11.868460 6.118703 33 1 0 0.834737 12.611519 3.507635 34 1 0 0.911036 7.992836 5.326936 35 1 0 -2.211546 8.973729 4.140463 36 1 0 -2.733158 7.070290 8.958598 37 1 0 -1.019399 6.782787 10.485354 38 1 0 0.631879 5.746161 11.981245 39 1 0 3.191860 4.952040 8.611908 40 1 0 1.515557 5.972982 7.107182 41 1 0 1.958830 8.682237 2.414583 42 1 0 0.449150 10.815775 -0.988875 43 1 0 -1.580372 11.473023 0.358551 44 1 0 -0.939871 11.090002 4.828566 45 1 0 -0.258174 10.114517 6.141992 46 1 0 -0.481619 6.497545 3.633669 47 1 0 -2.257031 6.511273 3.636142 48 1 0 -1.367290 7.422578 2.405305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.920410 0.000000 3 F 8.717332 5.423036 0.000000 4 O 4.642180 4.246253 4.793736 0.000000 5 N 5.442854 3.895244 5.611644 2.846698 0.000000 6 N 5.923768 5.196454 6.217126 3.090221 1.350354 7 N 7.629529 5.347561 5.672914 4.499326 2.192085 8 N 2.556218 5.270190 7.411988 2.767270 4.377568 9 N 9.350107 12.702316 13.158467 9.022379 10.172382 10 C 7.206478 5.860751 6.200107 4.067717 2.082461 11 C 6.598681 4.038825 5.264151 3.809652 1.346249 12 C 4.088247 3.016996 5.831320 2.422687 1.445478 13 C 4.036574 2.887098 4.882003 1.403149 2.499763 14 C 2.848105 3.008113 5.879324 2.439263 3.847803 15 C 3.716192 3.810430 5.599013 2.960091 5.057618 16 C 1.738015 4.231370 7.163480 2.935201 4.263675 17 C 1.715054 6.341180 9.529457 4.983079 5.920583 18 C 2.543572 6.356376 8.781548 4.079589 5.339299 19 C 8.190033 11.585155 12.257488 7.987348 9.171802 20 C 3.983392 7.641375 9.480796 4.757584 6.050829 21 C 4.700280 8.732047 10.837194 6.080030 7.044093 22 C 6.074745 9.958450 11.634607 6.967572 7.955083 23 C 6.765589 10.226707 11.217388 6.773258 8.003429 24 C 6.297204 9.318017 9.912786 5.616396 7.143504 25 C 4.981810 7.997850 8.974261 4.478130 6.119552 26 C 5.266009 2.375624 3.626511 2.358305 3.022817 27 C 6.424585 3.625136 2.348262 2.648240 3.667493 28 C 7.594473 4.079165 1.343871 4.033970 4.687410 29 C 7.840896 3.617636 2.352110 4.947474 5.162535 30 C 6.927194 2.343956 3.609553 4.798194 4.724121 31 C 5.606863 1.355062 4.068234 3.686640 3.691413 32 H 7.989835 6.935880 6.850155 4.793044 3.124563 33 H 6.787559 3.435580 5.061913 4.297456 2.136527 34 H 4.110216 4.783092 5.739213 0.977188 3.230076 35 H 2.843674 2.290845 6.229622 3.356775 4.117444 36 H 2.449403 7.251533 10.609174 6.046985 6.844223 37 H 4.424572 8.741823 11.366371 6.581587 7.293201 38 H 6.771748 10.820528 12.683032 7.988680 8.802945 39 H 7.122531 9.758331 9.752003 5.804448 7.472278 40 H 4.925501 7.378251 7.964815 3.630059 5.623242 41 H 6.562142 4.514155 2.590321 2.248487 3.778749 42 H 8.874429 4.505249 2.596166 5.991643 6.132071 43 H 7.368070 2.555185 4.509546 5.767774 5.454541 44 H 4.155991 2.315407 6.150329 3.361141 2.073026 45 H 3.492631 3.842523 6.773211 2.725880 2.042647 46 H 4.210567 4.652653 5.473498 2.625124 5.183273 47 H 3.465301 4.391191 6.574229 3.943024 5.961786 48 H 4.611163 3.470752 4.882387 3.360704 5.264328 6 7 8 9 10 6 N 0.000000 7 N 2.262989 0.000000 8 N 4.437860 6.432217 0.000000 9 N 9.180668 11.265992 7.633308 0.000000 10 C 1.321700 1.358179 5.732460 9.951081 0.000000 11 C 2.203914 1.321598 5.668707 11.343262 2.086470 12 C 2.432576 3.602783 3.376635 10.052636 3.471741 13 C 3.301278 4.418383 2.972954 10.017334 4.295527 14 C 4.609171 5.901770 2.478350 10.053094 5.730165 15 C 5.742093 6.940693 3.172765 10.364949 6.788750 16 C 4.705873 6.430175 1.304638 8.894602 5.979297 17 C 6.019020 8.034524 2.306626 7.760897 7.335307 18 C 5.233571 7.363962 1.378587 6.863107 6.539276 19 C 8.245612 10.389551 6.487468 1.163013 9.101140 20 C 5.623009 7.863527 2.462835 5.393642 6.844609 21 C 6.532189 8.787271 3.732538 4.832383 7.708870 22 C 7.258694 9.510342 4.877773 3.510083 8.326675 23 C 7.189256 9.399145 5.090238 2.592328 8.164220 24 C 6.370152 8.537800 4.251957 3.511639 7.347930 25 C 5.535998 7.732277 2.870936 4.834363 6.648136 26 C 4.037245 4.386128 4.430074 11.353613 4.670793 27 C 4.414877 4.498182 5.186819 11.521173 4.799493 28 C 5.503847 5.081553 6.536377 12.835302 5.652952 29 C 6.196272 5.542014 7.211427 13.926228 6.328005 30 C 5.934064 5.447000 6.692511 13.798055 6.230410 31 C 4.923363 4.889156 5.367315 12.578110 5.451619 32 H 2.100731 2.150797 6.350326 9.650663 1.081824 33 H 3.232729 2.148604 6.165631 12.289080 3.146427 34 H 3.241762 5.025680 1.920199 8.168914 4.381444 35 H 5.086012 6.137245 3.322344 10.949203 6.145970 36 H 6.887768 8.923062 3.350449 7.716746 8.187730 37 H 6.896489 9.106735 4.073180 5.635865 8.097499 38 H 8.087408 10.319548 5.836200 3.491699 9.123155 39 H 6.634082 8.687556 4.891992 3.494971 7.491765 40 H 5.129352 7.219068 2.524410 5.648661 6.218959 41 H 4.202754 4.560325 4.929563 10.713063 4.599589 42 H 7.145091 6.270089 8.284602 14.927877 7.155423 43 H 6.730291 6.118308 7.453595 14.711007 6.999408 44 H 3.259957 3.959145 4.090239 10.984708 4.117630 45 H 2.517239 4.185974 2.765740 9.229117 3.746818 46 H 5.642989 6.971457 2.991179 9.638880 6.673580 47 H 6.639224 7.929340 3.469880 10.543129 7.748051 48 H 6.090163 6.953726 4.180075 11.327880 6.995300 11 12 13 14 15 11 C 0.000000 12 C 2.524820 0.000000 13 C 3.387401 1.554249 0.000000 14 C 4.798821 2.544810 1.566264 0.000000 15 C 5.897255 3.919183 2.563629 1.534430 0.000000 16 C 5.452024 2.969481 2.522981 1.504238 2.481339 17 C 7.212312 4.789185 4.818858 3.915597 4.673360 18 C 6.673987 4.387657 4.272268 3.671221 4.347381 19 C 10.380636 8.974881 8.933160 8.921608 9.263527 20 C 7.389524 5.369203 5.285661 4.934194 5.478732 21 C 8.377036 6.411811 6.530862 6.146938 6.769666 22 C 9.257466 7.492597 7.598030 7.345313 7.885375 23 C 9.261806 7.685183 7.633256 7.544548 7.934303 24 C 8.377601 6.841139 6.601962 6.599744 6.872366 25 C 7.400261 5.641995 5.346221 5.237602 5.562127 26 C 3.316565 2.517995 1.524987 2.537874 2.998596 27 C 3.738424 3.586336 2.534190 3.623005 3.665289 28 C 4.405990 4.728158 3.809513 4.770663 4.657431 29 C 4.714831 5.088308 4.354032 5.125970 5.096027 30 C 4.381419 4.399277 3.851601 4.424446 4.636973 31 C 3.686107 3.113827 2.564738 3.127636 3.616818 32 H 3.131193 4.458311 5.221127 6.633467 7.639454 33 H 1.081077 2.860788 3.591899 4.875291 5.920103 34 H 4.387222 2.659586 1.923777 2.478443 3.075065 35 H 4.914167 2.738531 2.169110 1.093520 2.154687 36 H 8.130623 5.747295 5.878158 4.951789 5.672470 37 H 8.617689 6.563661 6.822160 6.313204 7.047744 38 H 10.093558 8.353482 8.559685 8.276409 8.864261 39 H 8.628649 7.298786 6.943579 7.075685 7.214180 40 H 6.852791 5.155108 4.629926 4.613452 4.790156 41 H 4.023695 3.825700 2.725090 3.862943 3.818323 42 H 5.547750 6.136480 5.437899 6.176761 6.059785 43 H 5.028733 5.080241 4.700943 5.099465 5.349546 44 H 2.723950 1.091255 2.189301 2.815841 4.227071 45 H 3.301490 1.091358 2.177626 2.730560 4.176700 46 H 6.078974 4.224997 2.786264 2.169695 1.092384 47 H 6.849023 4.712089 3.515158 2.172001 1.093063 48 H 5.880955 4.241782 2.830724 2.174882 1.092710 16 17 18 19 20 16 C 0.000000 17 C 2.433426 0.000000 18 C 2.229693 1.371860 0.000000 19 C 7.740902 6.611647 5.700101 0.000000 20 C 3.597226 2.535881 1.469567 4.230631 0.000000 21 C 4.722890 3.029184 2.503015 3.718049 1.403014 22 C 5.979375 4.406813 3.774561 2.452480 2.424804 23 C 6.327911 5.207347 4.270797 1.429315 2.801317 24 C 5.544864 4.944253 3.764505 2.453008 2.425027 25 C 4.161200 3.763793 2.486710 3.719187 1.402392 26 C 3.865350 6.248257 5.758513 10.297912 6.766871 27 C 4.873190 7.238630 6.555016 10.530686 7.372203 28 C 6.128028 8.531622 7.907973 11.865738 8.752137 29 C 6.579246 8.992234 8.555868 12.917000 9.551130 30 C 5.874660 8.222254 7.968544 12.737737 9.099772 31 C 4.533179 6.860410 6.616168 11.497041 7.771500 32 H 6.762825 7.931677 7.047685 8.894233 7.142142 33 H 5.733411 7.629109 7.224373 11.296839 8.087422 34 H 2.433859 4.184540 3.169450 7.105946 3.781331 35 H 2.119229 4.263437 4.332767 9.804143 5.702931 36 H 3.492249 1.080547 2.215559 6.607474 2.940252 37 H 4.829291 2.742229 2.729808 4.583455 2.163038 38 H 6.867091 5.070340 4.648683 2.674501 3.408209 39 H 6.186892 5.883303 4.634008 2.675855 3.408422 40 H 3.782716 4.034319 2.687011 4.593497 2.152081 41 H 4.889795 7.134983 6.275431 9.765559 6.905903 42 H 7.643512 10.058954 9.632283 13.934537 10.621398 43 H 6.520283 8.783566 8.671075 13.632537 9.877078 44 H 3.385059 5.144561 5.013263 9.890822 6.134793 45 H 2.553285 3.924048 3.538625 8.137527 4.485983 46 H 2.767199 4.798651 4.189575 8.574614 5.085546 47 H 2.690895 4.482727 4.394988 9.433035 5.580781 48 H 3.436289 5.707282 5.403942 10.242499 6.526977 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411844 1.402686 0.000000 24 C 2.789855 2.427556 1.401687 0.000000 25 C 2.415261 2.789891 2.411879 1.386234 0.000000 26 C 8.039562 9.081598 9.037358 7.929032 6.717917 27 C 8.704116 9.612669 9.368724 8.147020 7.061721 28 C 10.087424 10.996187 10.727833 9.484149 8.423177 29 C 10.850231 11.858674 11.716588 10.527367 9.385013 30 C 10.333485 11.441871 11.462631 10.367930 9.136648 31 C 8.979490 10.111664 10.193810 9.151508 7.888625 32 H 7.913723 8.364062 8.099002 7.338862 6.830117 33 H 9.102867 10.067572 10.128227 9.226188 8.169187 34 H 5.111069 6.005545 5.852682 4.735863 3.543500 35 H 6.804320 8.074473 8.403943 7.546632 6.171401 36 H 2.932412 4.252805 5.275470 5.287846 4.290947 37 H 1.085100 2.133144 3.389916 3.874713 3.403723 38 H 2.147449 1.084670 2.158958 3.409868 3.874532 39 H 3.874625 3.410169 2.158181 1.084778 2.148441 40 H 3.397116 3.874061 3.395289 2.143164 1.084192 41 H 8.255296 9.049233 8.674143 7.400712 6.416706 42 H 11.927481 12.924907 12.753908 11.544065 10.423578 43 H 11.064543 12.225133 12.328824 11.279843 10.015878 44 H 7.099224 8.258174 8.572045 7.795118 6.558481 45 H 5.426095 6.528195 6.829004 6.110340 4.919266 46 H 6.442526 7.429540 7.308347 6.150663 4.920416 47 H 6.778749 7.934592 8.089227 7.123609 5.811803 48 H 7.832752 8.935566 8.935745 7.822569 6.540420 26 27 28 29 30 26 C 0.000000 27 C 1.395886 0.000000 28 C 2.410317 1.386725 0.000000 29 C 2.829150 2.430416 1.386456 0.000000 30 C 2.445815 2.787298 2.383148 1.391382 0.000000 31 C 1.396707 2.380979 2.724396 2.396670 1.385609 32 H 5.641962 5.633943 6.461272 7.226124 7.233140 33 H 3.159581 3.675739 4.089463 4.089974 3.621210 34 H 3.196342 3.611276 4.996482 5.879398 5.636410 35 H 2.764713 4.042672 5.000777 5.057817 4.104750 36 H 7.302340 8.314802 9.602633 10.032606 9.217938 37 H 8.342180 9.147971 10.518386 11.167567 10.526384 38 H 10.059770 10.636403 12.022196 12.855330 12.392430 39 H 8.152409 8.185660 9.468492 10.604077 10.586469 40 H 5.899033 6.126375 7.465018 8.475711 8.319283 41 H 2.147392 1.082750 2.148412 3.405895 3.869961 42 H 3.913111 3.406842 2.148720 1.084161 2.164869 43 H 3.412984 3.871217 3.381105 2.164771 1.084456 44 H 2.740687 3.990159 4.929837 4.987096 4.052833 45 H 3.462660 4.491469 5.717442 6.140855 5.435489 46 H 3.324067 3.654135 4.734217 5.439200 5.222372 47 H 4.008189 4.727353 5.639128 5.959723 5.405591 48 H 2.666692 3.192150 3.927894 4.235060 3.846770 31 32 33 34 35 31 C 0.000000 32 H 6.490849 0.000000 33 H 3.119217 4.162229 0.000000 34 H 4.435810 5.012591 4.964666 0.000000 35 H 2.833297 7.123864 4.786839 3.481435 0.000000 36 H 7.858160 8.734153 8.552666 5.226874 5.206686 37 H 9.148975 8.368014 9.279035 5.639155 6.817557 38 H 11.046146 9.117428 10.907628 7.028891 8.943161 39 H 9.447328 7.395243 9.501434 5.023907 8.084838 40 H 7.130740 6.469588 7.582244 2.759444 5.630027 41 H 3.369485 5.291248 4.230556 3.170953 4.522794 42 H 3.390732 8.010114 4.857157 6.933382 6.064861 43 H 2.136296 8.022618 4.128638 6.557718 4.576867 44 H 2.807664 5.154801 2.684978 3.642344 2.563056 45 H 4.106989 4.595871 3.790687 2.555954 3.020460 46 H 4.248093 7.417250 6.255346 2.653778 3.062838 47 H 4.428318 8.595656 6.840215 3.884644 2.513981 48 H 3.065000 7.890087 5.743619 3.748585 2.475805 36 37 38 39 40 36 H 0.000000 37 H 2.313139 0.000000 38 H 4.713087 2.457438 0.000000 39 H 6.301826 4.959449 4.305411 0.000000 40 H 4.762710 4.300446 4.958712 2.473159 0.000000 41 H 8.212019 8.809943 10.094670 7.337681 5.436639 42 H 11.095403 12.250696 13.926894 11.579330 9.493998 43 H 9.730045 11.174307 13.144505 11.550555 9.240089 44 H 6.035820 7.110392 9.065752 8.310202 6.115972 45 H 4.829714 5.526724 7.346537 6.682394 4.607605 46 H 5.809676 6.878674 8.454968 6.376982 4.040937 47 H 5.372870 6.965426 8.864082 7.541874 5.154638 48 H 6.703384 8.112802 9.925003 8.087727 5.702612 41 42 43 44 45 41 H 0.000000 42 H 4.291229 0.000000 43 H 4.953959 2.523191 0.000000 44 H 4.475166 5.987253 4.531885 0.000000 45 H 4.567287 7.200093 6.086209 1.772391 0.000000 46 H 3.494974 6.393853 6.057148 4.767435 4.407278 47 H 4.896813 6.873350 5.984934 4.911369 4.822663 48 H 3.556670 5.131637 4.543205 4.416433 4.737035 46 47 48 46 H 0.000000 47 H 1.775467 0.000000 48 H 1.774536 1.771179 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2296766 0.0722160 0.0655164 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2499457892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.01D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2849 2420. Error on total polarization charges = 0.01747 SCF Done: E(RAPF) = -1794.60332718 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11664813D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 5.6968, EpsInf= 2.3229) Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2849 2420. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2849 2420. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 9 was old state 7 New state 10 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 140 NMult 134 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8716 1.1266 -1.5783 7.2632 0.7367 2 -0.3740 0.0542 0.1633 0.1695 0.0191 3 -0.1372 0.3669 -0.8490 0.8743 0.0989 4 -0.0227 -0.4303 0.6914 0.6637 0.0792 5 0.1950 -0.1754 0.2928 0.1545 0.0186 6 -0.1457 0.3058 -0.7039 0.6103 0.0762 7 0.2174 -0.2329 0.3773 0.2438 0.0309 8 0.3968 -0.2237 0.1807 0.2402 0.0311 9 -0.2470 0.2001 0.1355 0.1194 0.0155 10 -0.2180 -0.0087 0.1281 0.0640 0.0084 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2849 -0.1711 0.2397 0.1679 0.7356 2 0.0639 -0.0090 -0.0276 0.0049 0.0194 3 0.0229 -0.0622 0.1442 0.0252 0.0989 4 0.0050 0.0774 -0.1248 0.0216 0.0804 5 -0.0352 0.0317 -0.0531 0.0051 0.0187 6 0.0279 -0.0577 0.1329 0.0218 0.0776 7 -0.0412 0.0440 -0.0717 0.0088 0.0308 8 -0.0770 0.0439 -0.0352 0.0091 0.0312 9 0.0480 -0.0393 -0.0267 0.0046 0.0156 10 0.0426 0.0011 -0.0248 0.0024 0.0082 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6913 4.5981 -3.4061 2 -0.3606 0.5620 -0.9394 3 2.8951 0.9045 -0.1116 4 -3.0341 -0.8570 -0.3697 5 -1.1462 -0.6373 0.4178 6 2.4326 -0.1022 -0.6765 7 -1.5772 -1.0124 0.4466 8 -1.4784 -1.4203 0.6637 9 0.2242 1.0646 -0.4913 10 -0.3292 0.3687 -0.7201 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0618 -4.1963 7.9018 3.2117 5.1141 0.0499 2 -0.1221 -0.0948 -0.3868 0.8277 1.0597 -0.6956 3 0.2730 -1.7447 3.7762 0.0721 0.5638 1.1149 4 -0.7588 2.3069 -1.7354 0.4601 -0.0269 -1.1689 5 -0.0967 0.8068 -1.6081 -0.3392 -0.6950 -0.1622 6 -0.0050 -2.0750 1.4850 0.6940 0.0045 2.2700 7 -0.2088 1.0307 -2.4972 -0.1902 -1.0216 0.0187 8 -0.3520 1.0094 -0.6853 -0.8775 -1.3762 0.2198 9 0.1269 -1.1227 -0.4855 0.4390 0.7622 -1.0697 10 0.1784 0.0195 -0.8801 0.6200 0.3650 -0.2334 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 96.8987 114.8905 -127.0270 28.2541 89.68 2 15.8044 -38.8865 14.1383 -2.9813 91.52 3 -56.0789 135.8413 -105.6751 -8.6376 90.74 4 -149.1934 163.2456 -153.4969 -46.4816 94.34 5 -4.5698 11.6064 -14.8670 -2.6102 91.17 6 16.0304 -96.3212 19.2121 -20.3596 92.49 7 -33.4440 34.4927 -44.2258 -14.3924 93.69 8 10.1647 77.6788 14.3661 34.0698 82.15 9 -19.0647 -28.6038 -17.7203 -21.7963 102.90 10 4.4727 16.6773 -5.8893 5.0869 84.34 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 7532.5760 -3663.1400 -3801.6727 22.5878 2 -95.3638 -21.5567 108.4983 -2.8074 3 280.9670 -234.7051 -67.0222 -6.9201 4 -48.7058 -260.7469 180.7855 -42.8891 5 158.0181 -79.0426 -86.5128 -2.5125 6 250.6606 22.1109 -336.7538 -21.3275 7 242.4420 -166.7197 -119.1447 -14.4741 8 414.8716 -224.7106 -84.8094 35.1172 9 39.1563 -150.6749 47.0767 -21.4806 10 -50.7337 2.2578 65.2549 5.5930 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5332 -0.1927 -0.3783 1.1042 0.7361 2 -0.0239 -0.0005 -0.0045 0.0289 0.0193 3 -0.0031 -0.0228 -0.1224 0.1484 0.0989 4 -0.0001 -0.0333 -0.0863 0.1197 0.0798 5 -0.0069 -0.0056 -0.0155 0.0280 0.0186 6 -0.0041 -0.0176 -0.0936 0.1153 0.0769 7 -0.0089 -0.0102 -0.0270 0.0462 0.0308 8 -0.0305 -0.0098 -0.0064 0.0467 0.0311 9 -0.0118 -0.0079 -0.0036 0.0233 0.0156 10 -0.0093 -0.0000 -0.0032 0.0125 0.0083 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1400 eV 299.48 nm f=0.7367 =0.000 113 -> 114 0.69924 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45118576 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.6102 eV 268.93 nm f=0.0191 =0.000 109 -> 114 0.27344 112 -> 114 0.49668 113 -> 115 0.35186 113 -> 116 -0.11452 113 -> 117 0.13967 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6163 eV 268.58 nm f=0.0989 =0.000 109 -> 114 -0.27561 112 -> 114 0.48683 113 -> 115 -0.38443 113 -> 116 0.10630 113 -> 117 -0.12595 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8692 eV 254.63 nm f=0.0792 =0.000 109 -> 114 -0.38439 113 -> 115 0.44404 113 -> 116 0.12147 113 -> 117 -0.31542 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9166 eV 252.18 nm f=0.0186 =0.000 111 -> 114 0.69637 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0946 eV 243.36 nm f=0.0762 =0.000 110 -> 118 -0.22735 112 -> 115 0.39320 112 -> 116 0.44161 113 -> 116 -0.20931 113 -> 117 -0.10742 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1686 eV 239.88 nm f=0.0309 =0.000 106 -> 114 -0.21141 110 -> 114 0.63401 112 -> 116 0.11313 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2821 eV 234.73 nm f=0.0311 =0.000 103 -> 114 0.10717 104 -> 114 0.10796 106 -> 114 0.47781 106 -> 115 0.16009 107 -> 114 0.14242 109 -> 114 -0.13290 110 -> 114 0.23017 112 -> 115 0.21656 112 -> 116 -0.10805 113 -> 117 0.17475 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2941 eV 234.19 nm f=0.0155 =0.000 106 -> 114 -0.20809 109 -> 114 0.13586 112 -> 115 0.42391 112 -> 116 -0.11466 113 -> 116 0.44770 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3509 eV 231.71 nm f=0.0084 =0.000 107 -> 114 0.10244 110 -> 118 -0.12160 111 -> 115 0.14397 112 -> 115 -0.21928 112 -> 116 0.33494 112 -> 117 0.14108 113 -> 116 0.42874 113 -> 117 0.16859 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00123 -24.76093 -24.75239 -19.17739 -14.44934 Alpha occ. eigenvalues -- -14.38288 -14.37960 -14.36310 -14.35232 -10.30261 Alpha occ. eigenvalues -- -10.29841 -10.29603 -10.29166 -10.26911 -10.26355 Alpha occ. eigenvalues -- -10.25738 -10.25543 -10.25360 -10.25083 -10.24827 Alpha occ. eigenvalues -- -10.24537 -10.24032 -10.24024 -10.23444 -10.23377 Alpha occ. eigenvalues -- -10.22805 -10.22773 -10.22599 -10.22477 -10.22276 Alpha occ. eigenvalues -- -10.19877 -8.03438 -5.98016 -5.97653 -5.97410 Alpha occ. eigenvalues -- -1.27042 -1.26409 -1.11415 -1.07073 -1.01438 Alpha occ. eigenvalues -- -0.94202 -0.93582 -0.90933 -0.90819 -0.87322 Alpha occ. eigenvalues -- -0.85428 -0.84064 -0.82849 -0.80495 -0.79349 Alpha occ. eigenvalues -- -0.78514 -0.76732 -0.75778 -0.70015 -0.68670 Alpha occ. eigenvalues -- -0.67041 -0.66071 -0.65284 -0.65012 -0.63239 Alpha occ. eigenvalues -- -0.61852 -0.61625 -0.58722 -0.58435 -0.57137 Alpha occ. eigenvalues -- -0.56429 -0.56048 -0.54628 -0.54043 -0.52304 Alpha occ. eigenvalues -- -0.51355 -0.50683 -0.50222 -0.49491 -0.49322 Alpha occ. eigenvalues -- -0.48336 -0.48019 -0.46975 -0.46657 -0.46481 Alpha occ. eigenvalues -- -0.45616 -0.45436 -0.45302 -0.44799 -0.44394 Alpha occ. eigenvalues -- -0.43622 -0.42851 -0.42469 -0.42004 -0.41002 Alpha occ. eigenvalues -- -0.40433 -0.39905 -0.39801 -0.39011 -0.38658 Alpha occ. eigenvalues -- -0.38209 -0.38085 -0.37392 -0.36860 -0.36183 Alpha occ. eigenvalues -- -0.35596 -0.35342 -0.32186 -0.32053 -0.30990 Alpha occ. eigenvalues -- -0.30720 -0.30550 -0.30246 -0.29199 -0.28628 Alpha occ. eigenvalues -- -0.27826 -0.26460 -0.25160 Alpha virt. eigenvalues -- -0.07997 -0.04993 -0.03866 -0.03213 -0.01976 Alpha virt. eigenvalues -- -0.01032 -0.00866 -0.00176 0.00669 0.01032 Alpha virt. eigenvalues -- 0.01146 0.01392 0.01703 0.01753 0.02116 Alpha virt. eigenvalues -- 0.02810 0.03046 0.03117 0.03335 0.03387 Alpha virt. eigenvalues -- 0.03609 0.04127 0.04765 0.04944 0.05192 Alpha virt. eigenvalues -- 0.05728 0.05820 0.06081 0.06239 0.06837 Alpha virt. eigenvalues -- 0.06934 0.07204 0.07701 0.07902 0.08078 Alpha virt. eigenvalues -- 0.08422 0.08656 0.08795 0.09068 0.09408 Alpha virt. eigenvalues -- 0.09597 0.09853 0.10440 0.10502 0.10603 Alpha virt. eigenvalues -- 0.10904 0.11079 0.11259 0.11452 0.11598 Alpha virt. eigenvalues -- 0.11820 0.12204 0.12316 0.12646 0.12786 Alpha virt. eigenvalues -- 0.12861 0.13047 0.13223 0.13340 0.13412 Alpha virt. eigenvalues -- 0.13577 0.13833 0.13956 0.14019 0.14229 Alpha virt. eigenvalues -- 0.14552 0.14805 0.14856 0.15105 0.15467 Alpha virt. eigenvalues -- 0.15574 0.15688 0.16067 0.16149 0.16350 Alpha virt. eigenvalues -- 0.16537 0.16720 0.16922 0.17167 0.17453 Alpha virt. eigenvalues -- 0.17723 0.17828 0.17921 0.18220 0.18527 Alpha virt. eigenvalues -- 0.18785 0.19125 0.19185 0.19356 0.19507 Alpha virt. eigenvalues -- 0.19666 0.19951 0.20212 0.20588 0.20891 Alpha virt. eigenvalues -- 0.21106 0.21168 0.21411 0.21658 0.21786 Alpha virt. eigenvalues -- 0.22324 0.22340 0.22699 0.22907 0.23166 Alpha virt. eigenvalues -- 0.23488 0.23577 0.23831 0.24100 0.24248 Alpha virt. eigenvalues -- 0.24731 0.24946 0.25048 0.25242 0.25432 Alpha virt. eigenvalues -- 0.25490 0.25645 0.25926 0.26011 0.26515 Alpha virt. eigenvalues -- 0.26658 0.26729 0.26815 0.27184 0.27277 Alpha virt. eigenvalues -- 0.27504 0.27671 0.27871 0.28076 0.28281 Alpha virt. eigenvalues -- 0.28407 0.28542 0.28710 0.29008 0.29251 Alpha virt. eigenvalues -- 0.29458 0.29731 0.29903 0.30053 0.30263 Alpha virt. eigenvalues -- 0.30698 0.30846 0.30932 0.31432 0.31620 Alpha virt. eigenvalues -- 0.31743 0.32039 0.32136 0.32557 0.32905 Alpha virt. eigenvalues -- 0.33322 0.33778 0.33955 0.34076 0.34213 Alpha virt. eigenvalues -- 0.34508 0.34885 0.35042 0.35351 0.35642 Alpha virt. eigenvalues -- 0.36169 0.36204 0.36587 0.36813 0.37344 Alpha virt. eigenvalues -- 0.37509 0.38191 0.38502 0.38543 0.38878 Alpha virt. eigenvalues -- 0.39167 0.39282 0.39759 0.40106 0.40604 Alpha virt. eigenvalues -- 0.40781 0.41088 0.41406 0.41676 0.41873 Alpha virt. eigenvalues -- 0.41901 0.42120 0.42547 0.42905 0.43207 Alpha virt. eigenvalues -- 0.43825 0.43900 0.44351 0.44687 0.45138 Alpha virt. eigenvalues -- 0.45471 0.45562 0.45735 0.46357 0.46670 Alpha virt. eigenvalues -- 0.46981 0.47366 0.47435 0.47655 0.48097 Alpha virt. eigenvalues -- 0.48318 0.48483 0.48867 0.49342 0.49674 Alpha virt. eigenvalues -- 0.49962 0.50110 0.50327 0.51024 0.51383 Alpha virt. eigenvalues -- 0.51540 0.51878 0.52070 0.52304 0.52813 Alpha virt. eigenvalues -- 0.53445 0.53868 0.53973 0.54500 0.55050 Alpha virt. eigenvalues -- 0.55383 0.55509 0.55974 0.56209 0.56569 Alpha virt. eigenvalues -- 0.56685 0.56870 0.57888 0.58289 0.58378 Alpha virt. eigenvalues -- 0.58852 0.59557 0.59671 0.59852 0.60270 Alpha virt. eigenvalues -- 0.60329 0.60650 0.60973 0.61479 0.62074 Alpha virt. eigenvalues -- 0.62238 0.62356 0.62637 0.63153 0.63683 Alpha virt. eigenvalues -- 0.63782 0.63961 0.64497 0.64973 0.65200 Alpha virt. eigenvalues -- 0.65529 0.65885 0.66031 0.66436 0.66755 Alpha virt. eigenvalues -- 0.67276 0.67466 0.67778 0.67867 0.68269 Alpha virt. eigenvalues -- 0.68532 0.68997 0.69325 0.69651 0.69735 Alpha virt. eigenvalues -- 0.70096 0.70747 0.71119 0.71220 0.72066 Alpha virt. eigenvalues -- 0.72334 0.72660 0.72992 0.73246 0.73862 Alpha virt. eigenvalues -- 0.73937 0.74221 0.74314 0.74559 0.74812 Alpha virt. eigenvalues -- 0.75138 0.75508 0.75757 0.76435 0.76634 Alpha virt. eigenvalues -- 0.76935 0.77086 0.77448 0.77995 0.78174 Alpha virt. eigenvalues -- 0.78273 0.78647 0.78983 0.79248 0.79651 Alpha virt. eigenvalues -- 0.79875 0.80340 0.80988 0.81069 0.81567 Alpha virt. eigenvalues -- 0.81805 0.82036 0.82359 0.82597 0.82871 Alpha virt. eigenvalues -- 0.83302 0.83579 0.83912 0.84259 0.84483 Alpha virt. eigenvalues -- 0.85077 0.85421 0.85850 0.86044 0.86889 Alpha virt. eigenvalues -- 0.86990 0.87428 0.87949 0.87970 0.88424 Alpha virt. eigenvalues -- 0.88842 0.89039 0.89178 0.89412 0.89943 Alpha virt. eigenvalues -- 0.90165 0.90347 0.90623 0.90897 0.91289 Alpha virt. eigenvalues -- 0.91376 0.91808 0.92454 0.92849 0.93102 Alpha virt. eigenvalues -- 0.93339 0.93658 0.93867 0.94684 0.94907 Alpha virt. eigenvalues -- 0.95103 0.95319 0.95547 0.96200 0.96452 Alpha virt. eigenvalues -- 0.96691 0.97013 0.97727 0.97929 0.98172 Alpha virt. eigenvalues -- 0.98788 0.99330 0.99535 0.99833 1.00266 Alpha virt. eigenvalues -- 1.00289 1.00589 1.01009 1.01743 1.02371 Alpha virt. eigenvalues -- 1.02818 1.03049 1.03184 1.03812 1.04149 Alpha virt. eigenvalues -- 1.04725 1.05083 1.05526 1.05788 1.06082 Alpha virt. eigenvalues -- 1.06417 1.07249 1.07577 1.08029 1.08413 Alpha virt. eigenvalues -- 1.08915 1.09720 1.10010 1.10275 1.10819 Alpha virt. eigenvalues -- 1.10916 1.11629 1.11846 1.12372 1.12558 Alpha virt. eigenvalues -- 1.13547 1.14306 1.15276 1.15617 1.16052 Alpha virt. eigenvalues -- 1.16439 1.17205 1.17454 1.18029 1.18546 Alpha virt. eigenvalues -- 1.18803 1.19051 1.19985 1.20257 1.20869 Alpha virt. eigenvalues -- 1.21159 1.21334 1.22519 1.22961 1.23232 Alpha virt. eigenvalues -- 1.23605 1.24427 1.24738 1.25560 1.25617 Alpha virt. eigenvalues -- 1.26425 1.26935 1.27278 1.27623 1.28323 Alpha virt. eigenvalues -- 1.29497 1.29974 1.30149 1.30907 1.31110 Alpha virt. eigenvalues -- 1.32130 1.32848 1.33582 1.34020 1.34081 Alpha virt. eigenvalues -- 1.34712 1.35296 1.35588 1.36458 1.36982 Alpha virt. eigenvalues -- 1.37093 1.38840 1.39042 1.39380 1.39923 Alpha virt. eigenvalues -- 1.40465 1.41478 1.41649 1.42302 1.42477 Alpha virt. eigenvalues -- 1.43327 1.43708 1.43981 1.44257 1.44745 Alpha virt. eigenvalues -- 1.45654 1.45669 1.45896 1.46732 1.47480 Alpha virt. eigenvalues -- 1.48019 1.48299 1.49451 1.49515 1.50479 Alpha virt. eigenvalues -- 1.50657 1.51816 1.52009 1.52524 1.52755 Alpha virt. eigenvalues -- 1.53435 1.53471 1.54511 1.56278 1.56639 Alpha virt. eigenvalues -- 1.57379 1.57656 1.57989 1.58333 1.59442 Alpha virt. eigenvalues -- 1.60497 1.60924 1.61505 1.62449 1.63949 Alpha virt. eigenvalues -- 1.64651 1.65100 1.66899 1.67397 1.67563 Alpha virt. eigenvalues -- 1.68324 1.68764 1.69332 1.71237 1.71405 Alpha virt. eigenvalues -- 1.71660 1.72788 1.73025 1.73816 1.74267 Alpha virt. eigenvalues -- 1.76038 1.77083 1.77627 1.77895 1.79564 Alpha virt. eigenvalues -- 1.79851 1.80031 1.80615 1.81751 1.82341 Alpha virt. eigenvalues -- 1.83724 1.84524 1.85182 1.86286 1.86934 Alpha virt. eigenvalues -- 1.87465 1.88102 1.88814 1.89183 1.90335 Alpha virt. eigenvalues -- 1.90438 1.91235 1.92966 1.94445 1.95874 Alpha virt. eigenvalues -- 1.96608 1.96941 1.98664 1.99617 1.99922 Alpha virt. eigenvalues -- 2.00133 2.01305 2.02031 2.02586 2.04096 Alpha virt. eigenvalues -- 2.04807 2.05090 2.06292 2.06617 2.07322 Alpha virt. eigenvalues -- 2.08328 2.08811 2.09696 2.10073 2.10914 Alpha virt. eigenvalues -- 2.11722 2.12947 2.14442 2.15503 2.16975 Alpha virt. eigenvalues -- 2.17130 2.18082 2.18833 2.19274 2.20219 Alpha virt. eigenvalues -- 2.21902 2.23744 2.25335 2.25981 2.27190 Alpha virt. eigenvalues -- 2.27836 2.29624 2.30800 2.30891 2.31579 Alpha virt. eigenvalues -- 2.33260 2.34559 2.36028 2.36929 2.37469 Alpha virt. eigenvalues -- 2.38354 2.39202 2.40236 2.41577 2.41993 Alpha virt. eigenvalues -- 2.43071 2.45321 2.45801 2.46287 2.47715 Alpha virt. eigenvalues -- 2.48257 2.49770 2.50524 2.51388 2.53146 Alpha virt. eigenvalues -- 2.53652 2.54443 2.54939 2.55979 2.56298 Alpha virt. eigenvalues -- 2.57892 2.59252 2.60981 2.61694 2.62480 Alpha virt. eigenvalues -- 2.64225 2.65326 2.67021 2.67935 2.68276 Alpha virt. eigenvalues -- 2.69436 2.70707 2.71724 2.74679 2.75985 Alpha virt. eigenvalues -- 2.77526 2.79398 2.80320 2.83210 2.84241 Alpha virt. eigenvalues -- 2.84344 2.85913 2.89194 2.89437 2.89952 Alpha virt. eigenvalues -- 2.90174 2.90549 2.91499 2.91992 2.92772 Alpha virt. eigenvalues -- 2.93637 2.94509 2.94910 2.96110 2.96699 Alpha virt. eigenvalues -- 2.97060 2.97475 2.98359 2.98968 2.99268 Alpha virt. eigenvalues -- 3.02367 3.02547 3.04372 3.04592 3.05397 Alpha virt. eigenvalues -- 3.08054 3.08450 3.09613 3.10562 3.11355 Alpha virt. eigenvalues -- 3.12199 3.13556 3.14363 3.14693 3.15752 Alpha virt. eigenvalues -- 3.16008 3.16874 3.17867 3.19152 3.19416 Alpha virt. eigenvalues -- 3.19753 3.20591 3.22355 3.23477 3.24163 Alpha virt. eigenvalues -- 3.25005 3.26559 3.27512 3.28193 3.28882 Alpha virt. eigenvalues -- 3.30020 3.30465 3.30660 3.31992 3.32241 Alpha virt. eigenvalues -- 3.33698 3.33879 3.34483 3.35630 3.36522 Alpha virt. eigenvalues -- 3.36706 3.37347 3.37900 3.38892 3.40347 Alpha virt. eigenvalues -- 3.40486 3.40904 3.41380 3.41968 3.42220 Alpha virt. eigenvalues -- 3.43107 3.43332 3.44495 3.45068 3.45373 Alpha virt. eigenvalues -- 3.45836 3.46551 3.46892 3.47739 3.48483 Alpha virt. eigenvalues -- 3.48683 3.49037 3.49823 3.50140 3.50688 Alpha virt. eigenvalues -- 3.51449 3.52640 3.53349 3.53827 3.54831 Alpha virt. eigenvalues -- 3.55075 3.55896 3.56538 3.57320 3.58200 Alpha virt. eigenvalues -- 3.58962 3.59080 3.59488 3.60212 3.60690 Alpha virt. eigenvalues -- 3.60959 3.61290 3.62185 3.62513 3.62846 Alpha virt. eigenvalues -- 3.64154 3.64375 3.64994 3.65375 3.66364 Alpha virt. eigenvalues -- 3.66410 3.66795 3.67443 3.68253 3.68478 Alpha virt. eigenvalues -- 3.69519 3.70092 3.70132 3.70661 3.71545 Alpha virt. eigenvalues -- 3.72702 3.72745 3.72888 3.73460 3.74945 Alpha virt. eigenvalues -- 3.75039 3.76509 3.77610 3.78122 3.78585 Alpha virt. eigenvalues -- 3.78928 3.79367 3.80167 3.81069 3.81798 Alpha virt. eigenvalues -- 3.82744 3.83842 3.84878 3.85099 3.86010 Alpha virt. eigenvalues -- 3.86774 3.88176 3.88596 3.89057 3.89488 Alpha virt. eigenvalues -- 3.90571 3.90892 3.92367 3.93077 3.93915 Alpha virt. eigenvalues -- 3.94269 3.95902 3.98120 3.99111 3.99190 Alpha virt. eigenvalues -- 4.02151 4.02272 4.02737 4.03448 4.04932 Alpha virt. eigenvalues -- 4.06134 4.06901 4.08040 4.08269 4.08943 Alpha virt. eigenvalues -- 4.09057 4.09622 4.10608 4.11984 4.13216 Alpha virt. eigenvalues -- 4.14205 4.14425 4.16984 4.17575 4.18104 Alpha virt. eigenvalues -- 4.19677 4.21298 4.21370 4.22913 4.24558 Alpha virt. eigenvalues -- 4.26546 4.26852 4.31114 4.33252 4.34451 Alpha virt. eigenvalues -- 4.37822 4.41195 4.43373 4.45103 4.52209 Alpha virt. eigenvalues -- 4.52631 4.53622 4.55780 4.58238 4.60589 Alpha virt. eigenvalues -- 4.66438 4.69441 4.70539 4.77456 4.80957 Alpha virt. eigenvalues -- 4.82499 4.83098 4.83372 4.86030 4.88079 Alpha virt. eigenvalues -- 4.90952 4.97346 5.00466 5.03016 5.04637 Alpha virt. eigenvalues -- 5.06720 5.08295 5.09334 5.11410 5.12573 Alpha virt. eigenvalues -- 5.12887 5.14458 5.16373 5.18641 5.19830 Alpha virt. eigenvalues -- 5.22795 5.23987 5.27916 5.29843 5.30744 Alpha virt. eigenvalues -- 5.34299 5.36889 5.38962 5.42838 5.48563 Alpha virt. eigenvalues -- 5.54243 5.56097 5.62414 5.64784 5.72240 Alpha virt. eigenvalues -- 5.76379 5.81819 5.97237 5.99473 6.39379 Alpha virt. eigenvalues -- 6.46782 6.54194 6.65699 6.81168 6.87628 Alpha virt. eigenvalues -- 7.01971 7.14941 7.19030 7.30599 7.54157 Alpha virt. eigenvalues -- 8.20002 8.27651 8.28361 8.29099 8.31515 Alpha virt. eigenvalues -- 8.31889 8.36873 8.37449 8.38160 8.39420 Alpha virt. eigenvalues -- 8.41963 8.43103 8.44169 8.45081 8.45444 Alpha virt. eigenvalues -- 8.48546 8.51081 8.51410 8.52180 8.53072 Alpha virt. eigenvalues -- 8.53970 8.54714 8.55648 8.57075 8.57315 Alpha virt. eigenvalues -- 8.58660 8.59881 8.60671 8.61821 8.64212 Alpha virt. eigenvalues -- 8.68078 8.68799 8.69398 8.71231 8.71713 Alpha virt. eigenvalues -- 8.73015 8.73239 8.76441 8.77746 8.78547 Alpha virt. eigenvalues -- 8.79289 8.80594 8.81371 8.83559 8.86301 Alpha virt. eigenvalues -- 8.86767 8.88500 8.90102 8.92418 8.93144 Alpha virt. eigenvalues -- 8.97168 9.00014 9.10085 9.17113 9.21274 Alpha virt. eigenvalues -- 9.23485 9.27367 9.30384 9.52848 9.60667 Alpha virt. eigenvalues -- 9.78002 9.82705 17.40738 17.79986 17.91459 Alpha virt. eigenvalues -- 23.78144 23.80941 23.94034 23.98834 24.05886 Alpha virt. eigenvalues -- 24.07926 24.09823 24.10561 24.11342 24.13399 Alpha virt. eigenvalues -- 24.14284 24.15119 24.16368 24.18276 24.21803 Alpha virt. eigenvalues -- 24.23913 24.25561 24.26703 24.27868 24.32370 Alpha virt. eigenvalues -- 24.32762 24.36403 35.69651 35.71189 35.81469 Alpha virt. eigenvalues -- 35.83262 35.95363 50.27366 66.97262 67.01251 Alpha virt. eigenvalues -- 189.54867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.309869 -0.007039 0.000012 0.017421 -0.017012 -0.004756 2 F -0.007039 9.248354 0.000180 -0.004237 -0.001567 -0.001795 3 F 0.000012 0.000180 9.339759 0.002969 0.000663 0.000107 4 O 0.017421 -0.004237 0.002969 8.475448 0.052451 -0.025115 5 N -0.017012 -0.001567 0.000663 0.052451 6.865878 -0.336559 6 N -0.004756 -0.001795 0.000107 -0.025115 -0.336559 7.578852 7 N 0.000070 -0.000127 0.000873 -0.005179 0.077784 -0.035693 8 N -0.211339 0.000115 -0.000029 0.031312 -0.011917 0.008626 9 N 0.000059 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.006440 -0.002424 0.001006 0.017788 0.024818 0.230226 11 C -0.009315 -0.009586 -0.011251 -0.027744 0.250814 -0.142272 12 C 0.237533 -0.080017 -0.001141 -0.061952 -0.594273 -0.097863 13 C 0.158517 -0.121848 -0.036806 0.123992 -0.097398 -0.007187 14 C 0.217291 -0.031133 0.003657 -0.085768 0.002222 -0.027525 15 C -0.167390 -0.027827 -0.004268 0.117793 -0.003599 0.000030 16 C -1.862709 0.029674 0.000177 0.019998 0.014661 0.001374 17 C -3.661990 -0.001911 -0.000004 -0.065392 0.001311 0.022161 18 C 3.108822 0.004941 0.000011 -0.028539 0.009214 -0.016683 19 C -0.017816 -0.000000 -0.000000 -0.000250 -0.000239 0.000254 20 C 0.314191 -0.000040 -0.000002 0.012283 0.000963 -0.001697 21 C -0.247332 -0.000021 -0.000000 0.000529 -0.000089 0.001510 22 C -0.037024 -0.000002 -0.000000 0.002944 -0.000322 0.000104 23 C -0.040648 -0.000001 0.000000 0.001232 -0.000929 0.000765 24 C -0.064464 -0.000003 0.000002 -0.007374 0.001447 -0.000621 25 C 0.358340 0.000062 -0.000002 0.026455 -0.000815 -0.006218 26 C -0.032629 0.029433 -0.060437 -0.057934 0.072484 0.092100 27 C 0.054197 0.023799 -0.028946 -0.043083 0.193168 0.059134 28 C 0.022421 -0.000753 0.269418 0.075043 0.057279 -0.003771 29 C -0.006091 0.084755 -0.176683 0.029854 0.035227 0.012940 30 C -0.029340 0.023076 0.027986 -0.015167 0.037865 -0.012973 31 C -0.115313 0.153969 0.022118 -0.058313 0.105983 -0.004541 32 H 0.000482 -0.000058 -0.000022 0.001468 0.019020 -0.047053 33 H -0.000241 0.003307 -0.001098 -0.001483 -0.079522 0.006965 34 H 0.003823 -0.002007 0.000674 0.027866 -0.092666 0.118855 35 H -0.164407 0.021327 0.000177 -0.013872 -0.000652 -0.008562 36 H -0.205905 -0.000036 -0.000000 -0.000217 -0.000899 0.000659 37 H 0.016292 0.000003 0.000000 -0.000231 0.000279 -0.000201 38 H 0.000403 -0.000000 0.000000 0.000032 0.000005 0.000009 39 H 0.000166 0.000000 -0.000000 -0.000293 -0.000088 0.000402 40 H 0.001138 0.000045 -0.000011 0.001397 0.004528 -0.009123 41 H -0.000188 -0.001554 -0.026103 -0.001603 0.015585 -0.016962 42 H 0.000026 -0.001575 -0.015037 -0.000496 0.000126 -0.000167 43 H 0.001049 -0.025521 -0.001601 0.000146 -0.001696 0.000297 44 H -0.001837 0.002792 -0.000151 0.004065 0.027361 -0.021115 45 H -0.102892 -0.003865 0.000047 0.004397 -0.098689 0.050752 46 H -0.005351 -0.001387 0.000886 -0.013239 -0.002456 0.001871 47 H -0.010185 0.000493 -0.000246 -0.000194 -0.000262 0.000527 48 H 0.001304 0.002995 -0.001563 0.005311 0.001264 -0.002008 7 8 9 10 11 12 1 S 0.000070 -0.211339 0.000059 0.006440 -0.009315 0.237533 2 F -0.000127 0.000115 0.000000 -0.002424 -0.009586 -0.080017 3 F 0.000873 -0.000029 0.000000 0.001006 -0.011251 -0.001141 4 O -0.005179 0.031312 0.000000 0.017788 -0.027744 -0.061952 5 N 0.077784 -0.011917 0.000000 0.024818 0.250814 -0.594273 6 N -0.035693 0.008626 0.000000 0.230226 -0.142272 -0.097863 7 N 7.017467 -0.000391 0.000000 0.282039 0.063476 0.073331 8 N -0.000391 7.116872 0.000037 0.002349 0.002014 0.181243 9 N 0.000000 0.000037 7.039565 0.000000 -0.000000 -0.000003 10 C 0.282039 0.002349 0.000000 5.080572 -0.284617 -0.096155 11 C 0.063476 0.002014 -0.000000 -0.284617 6.442183 -1.242258 12 C 0.073331 0.181243 -0.000003 -0.096155 -1.242258 14.294003 13 C 0.007261 0.013182 -0.000007 -0.013752 0.298440 -2.519661 14 C 0.011619 -0.310032 0.000026 -0.030765 -0.059716 0.743594 15 C 0.001359 0.136792 -0.000000 0.002518 -0.023564 -0.199403 16 C 0.004531 0.387664 -0.000182 -0.019265 0.018789 0.092176 17 C -0.000519 0.107078 -0.000175 -0.005638 0.007974 -0.099075 18 C 0.000976 -0.282949 -0.004357 0.002934 -0.015113 -0.147303 19 C -0.000003 -0.002138 -0.377919 -0.000196 0.000075 0.001107 20 C 0.000109 -0.221199 0.033048 -0.000918 -0.000101 0.009611 21 C -0.000079 -0.102196 0.002363 -0.000831 0.000501 -0.005283 22 C -0.000014 -0.030008 -0.055454 -0.000197 0.000264 0.005115 23 C 0.000001 0.018971 0.708770 -0.000125 -0.000101 0.006450 24 C -0.000012 0.045286 -0.031254 -0.000598 0.001264 -0.005639 25 C -0.000045 0.122146 0.004888 0.003565 -0.000697 0.035225 26 C -0.015306 0.038837 -0.000003 0.052775 0.229994 -1.944943 27 C -0.009818 -0.022966 0.000000 0.039603 0.015892 -1.532981 28 C 0.017548 -0.002921 0.000000 0.019571 -0.158457 0.275678 29 C -0.008153 0.000688 -0.000000 0.001097 0.068776 -0.308605 30 C 0.002650 -0.005981 0.000000 -0.003786 -0.003945 -0.546440 31 C -0.005163 0.004459 -0.000000 -0.003806 0.014923 -0.855916 32 H -0.024735 0.000242 0.000000 0.414386 -0.036618 0.055317 33 H -0.011023 -0.000013 0.000000 -0.031760 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-0.005351 -0.010185 0.001304 2 F -0.025521 0.002792 -0.003865 -0.001387 0.000493 0.002995 3 F -0.001601 -0.000151 0.000047 0.000886 -0.000246 -0.001563 4 O 0.000146 0.004065 0.004397 -0.013239 -0.000194 0.005311 5 N -0.001696 0.027361 -0.098689 -0.002456 -0.000262 0.001264 6 N 0.000297 -0.021115 0.050752 0.001871 0.000527 -0.002008 7 N 0.000198 -0.006028 0.006053 -0.000070 0.000066 0.000247 8 N -0.000163 0.017597 -0.044188 -0.016647 0.012709 0.009283 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000210 0.005157 -0.035539 -0.001554 0.000297 0.001108 11 C 0.000825 0.039026 0.017370 0.005730 -0.001051 -0.009518 12 C 0.004446 0.441032 0.196967 -0.021096 -0.033443 0.021540 13 C 0.009153 -0.168413 -0.093282 -0.020571 -0.008913 0.010335 14 C -0.002269 0.022806 0.103122 0.017822 -0.106844 -0.162602 15 C 0.003694 0.008976 -0.084370 0.301716 0.555928 0.519773 16 C -0.003170 -0.012478 0.270429 0.048398 -0.000152 -0.100403 17 C -0.000054 -0.007285 0.077531 -0.006805 0.018523 -0.010346 18 C -0.000555 0.003959 -0.118217 -0.015908 -0.045902 0.004695 19 C 0.000000 0.000068 0.001791 0.000072 -0.000013 -0.000010 20 C -0.000020 -0.001122 0.005980 -0.001726 -0.004085 0.002861 21 C -0.000014 -0.000628 0.000949 0.002573 -0.002507 0.000195 22 C -0.000001 -0.000084 -0.000786 0.000748 -0.000291 0.000079 23 C 0.000001 -0.000022 0.005076 0.001159 -0.000251 -0.000148 24 C 0.000006 0.000394 0.005887 -0.000146 0.001966 -0.001666 25 C 0.000027 0.000341 -0.015160 0.006695 0.001584 -0.002465 26 C -0.001960 0.003431 -0.092205 0.041469 0.022965 0.011273 27 C 0.009489 -0.019950 0.014749 0.012617 -0.002083 0.030344 28 C -0.008078 -0.004344 0.005546 -0.009573 -0.009492 -0.004330 29 C -0.105893 0.007831 -0.001339 -0.001516 0.002980 0.011075 30 C 0.384928 0.038640 -0.014336 0.002361 0.004340 0.014688 31 C -0.017228 0.025929 -0.036191 -0.003907 0.017789 0.054879 32 H -0.000043 0.002189 -0.005770 -0.000142 0.000016 0.000040 33 H -0.000297 -0.023946 0.019939 0.000255 -0.000282 -0.000555 34 H 0.000123 -0.009488 0.037614 0.014046 -0.000711 -0.006184 35 H -0.006171 -0.026903 0.026905 0.008325 -0.034174 -0.016891 36 H -0.000003 -0.000876 -0.000951 -0.000675 0.001349 -0.000446 37 H 0.000000 0.000228 0.000327 0.000399 -0.000399 0.000016 38 H 0.000000 -0.000009 -0.000146 -0.000043 0.000033 -0.000000 39 H -0.000000 -0.000005 0.000010 0.000297 -0.000047 -0.000024 40 H 0.000003 0.001027 -0.005499 -0.008396 0.002296 0.001223 41 H 0.001280 0.001431 -0.007736 -0.003217 0.000004 0.000090 42 H 0.000470 -0.000044 -0.000282 -0.000142 0.000090 -0.000695 43 H 0.690042 -0.003045 0.000827 0.000331 0.000220 -0.001882 44 H -0.003045 0.765386 -0.127646 -0.003900 0.001716 0.003951 45 H 0.000827 -0.127646 0.888695 0.010138 -0.005155 -0.007741 46 H 0.000331 -0.003900 0.010138 0.680956 -0.028734 -0.051345 47 H 0.000220 0.001716 -0.005155 -0.028734 0.620551 -0.005579 48 H -0.001882 0.003951 -0.007741 -0.051345 -0.005579 0.648484 Mulliken charges: 1 1 S -0.806653 2 F -0.302984 3 F -0.305322 4 O -0.534520 5 N 0.469250 6 N -0.358063 7 N -0.446184 8 N -0.023345 9 N -0.309553 10 C 0.348664 11 C 0.212625 12 C -0.514464 13 C 0.023593 14 C -0.068960 15 C -0.458988 16 C 1.216504 17 C 0.712690 18 C -0.340351 19 C -0.833443 20 C 0.825846 21 C -0.206487 22 C -0.352769 23 C 1.213943 24 C -0.526580 25 C 0.024177 26 C 0.543884 27 C -0.304929 28 C -0.072504 29 C 0.157137 30 C -0.364635 31 C 0.199744 32 H -0.010648 33 H 0.012187 34 H 0.553067 35 H 0.086609 36 H 0.012756 37 H 0.009704 38 H 0.050695 39 H 0.064936 40 H -0.039763 41 H 0.010432 42 H 0.071922 43 H 0.072319 44 H 0.013988 45 H 0.150892 46 H 0.059682 47 H 0.034554 48 H 0.029347 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.806653 2 F -0.302984 3 F -0.305322 4 O 0.018546 5 N 0.469250 6 N -0.358063 7 N -0.446184 8 N -0.023345 9 N -0.309553 10 C 0.338016 11 C 0.224812 12 C -0.349584 13 C 0.023593 14 C 0.017649 15 C -0.335405 16 C 1.216504 17 C 0.725446 18 C -0.340351 19 C -0.833443 20 C 0.825846 21 C -0.196783 22 C -0.302075 23 C 1.213943 24 C -0.461645 25 C -0.015586 26 C 0.543884 27 C -0.294497 28 C -0.072504 29 C 0.229058 30 C -0.292316 31 C 0.199744 Electronic spatial extent (au): = 99955.4002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4626 Y= 0.7753 Z= -3.1443 Tot= 11.9113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.8298 YY= -196.7612 ZZ= -235.3783 XY= -93.3280 XZ= -86.5601 YZ= -5.6610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8266 YY= 14.8952 ZZ= -23.7219 XY= -93.3280 XZ= -86.5601 YZ= -5.6610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -306.7871 YYY= -5146.8444 ZZZ= -3946.2698 XYY= -970.8469 XXY= -1691.0995 XXZ= -1218.6557 XZZ= -975.2290 YZZ= -1562.8404 YYZ= -1203.5790 XYZ= -536.7229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4148.5991 YYYY= -94648.4392 ZZZZ= -59561.8085 XXXY= -2238.6130 XXXZ= -2858.0086 YYYX= -11422.9435 YYYZ= -27359.6231 ZZZX= -12214.5151 ZZZY= -24068.3059 XXYY= -16271.2291 XXZZ= -10964.9093 YYZZ= -21776.1418 XXYZ= -8466.8346 YYXZ= -4788.1814 ZZXY= -5242.4238 N-N= 3.119249945789D+03 E-N=-1.044531600242D+04 KE= 1.788398470151D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\22-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,0,-2.96 4723,7.977456,6.695193\F,0,-2.003124,10.81278,2.790491\F,0,2.382332,9. 359613,-0.049473\O,0,1.084525,8.430847,4.470814\N,0,1.112618,11.208229 ,5.094552\N,0,2.114132,10.936089,5.958476\N,0,2.699039,12.629215,4.575 606\N,0,-0.48753,7.380558,6.491536\N,0,3.764029,4.202922,11.97736\C,0, 3.038419,11.812919,5.606689\C,0,1.479358,12.215161,4.279704\C,0,-0.110 884,10.438683,5.11035\C,0,-0.054232,9.196516,4.17788\C,0,-1.35127,8.34 1294,4.376552\C,0,-1.364436,7.115305,3.453919\C,0,-1.472847,7.893717,5 .807505\C,0,-2.182972,7.278218,8.052153\C,0,-0.862872,7.032146,7.77146 9\C,0,2.98064,4.685593,11.266073\C,0,0.124823,6.437176,8.682566\C,0,-0 .109522,6.367891,10.064134\C,0,0.820627,5.792452,10.914127\C,0,2.01676 5,5.27792,10.392554\C,0,2.266465,5.349277,9.015134\C,0,1.326689,5.9240 94,8.173677\C,0,0.066392,9.648061,2.72628\C,0,1.183167,9.291827,1.9683 83\C,0,1.294974,9.71886,0.653793\C,0,0.327565,10.500711,0.041347\C,0,- 0.791196,10.863468,0.784801\C,0,-0.900685,10.436261,2.098353\H,0,3.989 787,11.86846,6.118703\H,0,0.834737,12.611519,3.507635\H,0,0.911036,7.9 92836,5.326936\H,0,-2.211546,8.973729,4.140463\H,0,-2.733158,7.07029,8 .958598\H,0,-1.019399,6.782787,10.485354\H,0,0.631879,5.746161,11.9812 45\H,0,3.19186,4.95204,8.611908\H,0,1.515557,5.972982,7.107182\H,0,1.9 5883,8.682237,2.414583\H,0,0.44915,10.815775,-0.988875\H,0,-1.580372,1 1.473023,0.358551\H,0,-0.939871,11.090002,4.828566\H,0,-0.258174,10.11 4517,6.141992\H,0,-0.481619,6.497545,3.633669\H,0,-2.257031,6.511273,3 .636142\H,0,-1.36729,7.422578,2.405305\\Version=ES64L-G16RevA.03\HF=-1 794.6033272\RMSD=1.976e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 1 days 6 hours 38 minutes 40.8 seconds. Elapsed time: 0 days 7 hours 40 minutes 28.6 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 06:40:08 2024.