Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_n-octanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-17083.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= 17085. 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 6-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n -octanol) ---------------------------------------------------------------------- 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=25,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=25/2; 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 -2.90207 8.10206 6.70507 F -1.70257 11.02847 3.03327 F 2.31883 9.17636 -0.07674 O 1.17829 8.3164 4.48823 N 1.08021 11.2854 4.98214 N 2.36378 11.07028 5.33551 N 2.16335 13.02139 4.21384 N -0.47952 7.32599 6.51164 N 3.57466 4.01347 12.0306 C 2.96919 12.13848 4.85404 C 0.98187 12.44509 4.31221 C 0.04674 10.31328 5.23972 C 0.0637 9.13362 4.23782 C -1.25705 8.31769 4.3947 C -1.25969 7.08776 3.48626 C -1.42651 7.89409 5.82319 C -2.17022 7.37477 8.07137 C -0.87668 7.02812 7.7953 C 2.81946 4.52435 11.3146 C 0.06948 6.38604 8.71287 C -0.20714 6.27596 10.0796 C 0.68812 5.66469 10.93535 C 1.8893 5.15323 10.43361 C 2.17905 5.26088 9.07084 C 1.27396 5.87188 8.22326 C 0.19097 9.63062 2.81035 C 1.22032 9.17515 1.99305 C 1.31527 9.632 0.69172 C 0.41927 10.53567 0.15228 C -0.60969 11.0003 0.95959 C -0.70181 10.54172 2.25828 H 4.0291 12.28838 4.97602 H 0.04432 12.81936 3.93617 H 0.99856 7.85907 5.32715 H -2.08489 8.97255 4.12402 H -2.72721 7.23167 8.98091 H -1.12346 6.68199 10.48372 H 0.46795 5.58613 11.98992 H 3.10686 4.86486 8.68439 H 1.49172 5.95011 7.16868 H 1.93878 8.47046 2.37979 H 0.52907 10.86768 -0.86915 H -1.33577 11.71237 0.59653 H -0.90778 10.83103 5.20714 H 0.19777 9.91986 6.24213 H -0.40792 6.45224 3.72086 H -2.17412 6.51448 3.62685 H -1.19518 7.38556 2.44127 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902067 8.102058 6.705072 2 9 0 -1.702569 11.028469 3.033272 3 9 0 2.318834 9.176361 -0.076738 4 8 0 1.178286 8.316402 4.488233 5 7 0 1.080207 11.285399 4.982138 6 7 0 2.363781 11.070279 5.335507 7 7 0 2.163354 13.021393 4.213838 8 7 0 -0.479515 7.325990 6.511639 9 7 0 3.574658 4.013465 12.030600 10 6 0 2.969191 12.138485 4.854035 11 6 0 0.981869 12.445089 4.312206 12 6 0 0.046740 10.313278 5.239721 13 6 0 0.063704 9.133615 4.237820 14 6 0 -1.257053 8.317691 4.394703 15 6 0 -1.259686 7.087761 3.486264 16 6 0 -1.426513 7.894093 5.823189 17 6 0 -2.170219 7.374771 8.071371 18 6 0 -0.876678 7.028124 7.795301 19 6 0 2.819458 4.524355 11.314602 20 6 0 0.069477 6.386037 8.712874 21 6 0 -0.207139 6.275962 10.079604 22 6 0 0.688117 5.664686 10.935349 23 6 0 1.889299 5.153226 10.433613 24 6 0 2.179050 5.260878 9.070840 25 6 0 1.273957 5.871882 8.223257 26 6 0 0.190970 9.630619 2.810352 27 6 0 1.220315 9.175153 1.993051 28 6 0 1.315267 9.632003 0.691718 29 6 0 0.419271 10.535672 0.152275 30 6 0 -0.609692 11.000304 0.959592 31 6 0 -0.701805 10.541716 2.258277 32 1 0 4.029097 12.288375 4.976020 33 1 0 0.044318 12.819363 3.936172 34 1 0 0.998555 7.859070 5.327147 35 1 0 -2.084889 8.972554 4.124022 36 1 0 -2.727213 7.231665 8.980910 37 1 0 -1.123456 6.681992 10.483722 38 1 0 0.467951 5.586127 11.989916 39 1 0 3.106856 4.864860 8.684385 40 1 0 1.491715 5.950112 7.168675 41 1 0 1.938778 8.470464 2.379791 42 1 0 0.529070 10.867676 -0.869146 43 1 0 -1.335774 11.712374 0.596525 44 1 0 -0.907783 10.831033 5.207136 45 1 0 0.197767 9.919858 6.242131 46 1 0 -0.407920 6.452239 3.720861 47 1 0 -2.174124 6.514481 3.626850 48 1 0 -1.195176 7.385555 2.441265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846111 0.000000 3 F 8.625826 5.410559 0.000000 4 O 4.648613 4.215631 4.783235 0.000000 5 N 5.381512 3.407042 5.619116 3.011396 0.000000 6 N 6.198000 4.673033 5.734225 3.115624 1.348595 7 N 7.487629 4.506755 5.763461 4.814830 2.185673 8 N 2.551168 5.225251 7.393331 2.797033 4.522060 9 N 9.328762 12.570255 13.221960 9.008061 10.429963 10 C 7.361437 5.135431 5.788753 4.236682 2.076638 11 C 6.298626 3.293735 5.633373 4.137103 1.342892 12 C 3.966385 2.905167 5.892345 2.415087 1.442020 13 C 3.993400 2.856769 4.868557 1.404577 2.493484 14 C 2.844358 3.065990 5.789479 2.437135 3.822977 15 C 3.753257 3.991306 5.464708 2.908128 5.033180 16 C 1.731539 4.205253 7.104996 2.957267 4.300229 17 C 1.712110 6.241045 9.475706 4.993799 5.949928 18 C 2.538530 6.273896 8.763288 4.101126 5.465133 19 C 8.172122 11.460046 12.314805 7.979497 9.425328 20 C 3.975685 7.546536 9.492249 4.775286 6.240490 21 C 4.688788 8.629799 10.860209 6.111156 7.261947 22 C 6.060152 9.845221 11.672924 6.988359 8.196760 23 C 6.749431 10.108662 11.262220 6.771910 8.244802 24 C 6.283861 9.207839 9.951318 5.598039 7.363409 25 C 4.971695 7.898483 8.994513 4.464889 6.312571 26 C 5.203097 2.364142 3.615169 2.348881 2.871532 27 C 6.352063 3.613875 2.343240 2.639158 3.661613 28 C 7.502471 4.066980 1.343607 4.020335 4.603985 29 C 7.739051 3.611814 2.347022 4.929685 4.932191 30 C 6.831204 2.344210 3.602362 4.780325 4.372404 31 C 5.528749 1.356125 4.054719 3.668715 3.338870 32 H 8.279849 6.181717 6.175759 4.913413 3.114795 33 H 6.212967 2.659726 5.877783 4.676250 2.126066 34 H 4.143980 4.754264 5.716674 0.972231 3.444623 35 H 2.843829 2.358536 6.089392 3.348357 4.012910 36 H 2.442866 7.130218 10.549190 6.050927 6.849773 37 H 4.411150 8.645024 11.383960 6.626855 7.504326 38 H 6.753999 10.702884 12.724767 8.014626 9.053481 39 H 7.106637 9.646539 9.796290 5.765433 7.683571 40 H 4.914379 7.286612 7.974260 3.589197 5.780620 41 H 6.502120 4.497759 2.584041 2.246689 3.928513 42 H 8.762997 4.498326 2.586834 5.969254 5.892009 43 H 7.266499 2.557342 4.498978 5.744433 5.025224 44 H 3.697064 2.323005 6.408457 3.345426 2.051628 45 H 3.623214 3.890639 6.706700 2.570729 2.056936 46 H 4.224712 4.805286 5.410895 2.565154 5.211984 47 H 3.539174 4.577203 6.402253 3.902250 5.932043 48 H 4.648323 3.725418 4.679273 3.269538 5.180945 6 7 8 9 10 6 N 0.000000 7 N 2.259460 0.000000 8 N 4.846372 6.685975 0.000000 9 N 9.802506 12.009842 7.607107 0.000000 10 C 1.318863 1.356006 6.148279 10.857515 0.000000 11 C 2.201574 1.318222 5.760063 11.721282 2.082555 12 C 2.439448 3.586973 3.289165 9.912108 3.467110 13 C 3.200928 4.418588 2.955139 9.963441 4.225023 14 C 4.644598 5.818652 2.463626 10.008932 5.715819 15 C 5.692948 6.888727 3.133419 10.287267 6.727853 16 C 4.969137 6.462690 1.301349 8.865830 6.186787 17 C 6.457468 8.095972 2.300788 7.744513 7.710886 18 C 5.734996 7.614982 1.376318 6.843999 7.039712 19 C 8.877293 11.092834 6.465357 1.159305 9.986807 20 C 6.213901 8.285747 2.455675 5.377983 7.509303 21 C 7.218141 9.248096 3.729225 4.819467 8.471412 22 C 7.961565 10.073538 4.867495 3.501175 9.170374 23 C 7.824790 10.033382 5.070904 2.586476 9.005093 24 C 6.909123 9.155125 4.228731 3.501991 8.106001 25 C 6.045672 8.245118 2.849339 4.821079 7.314082 26 C 3.629068 4.166224 4.411393 11.314360 4.264334 27 C 4.008869 4.540350 5.169764 11.529889 4.474945 28 C 4.973208 4.961103 6.512328 12.854690 5.132524 29 C 5.561728 5.071186 7.179929 13.913672 5.583695 30 C 5.291037 4.729133 6.659036 13.743796 5.410226 31 C 4.375676 4.264054 5.336796 12.506178 4.771147 32 H 2.094341 2.144582 6.878297 10.883370 1.077380 33 H 3.224491 2.146678 6.089711 12.471043 3.140215 34 H 3.489380 5.407938 1.967711 8.146242 4.735043 35 H 5.065453 5.869304 3.314983 10.914990 6.008308 36 H 7.344531 8.953411 3.340411 7.705258 8.576538 37 H 7.610651 9.502766 4.075149 5.620155 8.844007 38 H 8.829001 10.891509 5.825490 3.482320 10.005518 39 H 7.090442 9.349065 4.862103 3.484375 8.221688 40 H 5.507914 7.693190 2.492084 5.632723 6.770262 41 H 3.959283 4.911733 4.922411 10.755420 4.542908 42 H 6.473402 5.757266 8.248440 14.921771 6.350114 43 H 6.046234 5.200229 7.413644 14.632963 6.069653 44 H 3.282811 3.900795 3.764368 10.636314 4.106707 45 H 2.614776 4.194881 2.694345 8.932818 3.811812 46 H 5.622784 7.071652 2.925236 9.532067 6.709870 47 H 6.653374 7.842077 3.442710 10.484588 7.719397 48 H 5.883876 6.795911 4.133239 11.228431 6.764152 11 12 13 14 15 11 C 0.000000 12 C 2.505867 0.000000 13 C 3.437211 1.547804 0.000000 14 C 4.696274 2.529091 1.560366 0.000000 15 C 5.865809 3.896835 2.549846 1.529051 0.000000 16 C 5.366092 2.891948 2.504108 1.499575 2.477745 17 C 7.055147 4.644133 4.772846 3.903954 4.683444 18 C 6.702959 4.263323 4.239467 3.656738 4.326436 19 C 10.730718 8.837634 8.883710 8.882136 9.192026 20 C 7.543901 5.242760 5.251221 4.913000 5.438432 21 C 8.528467 6.307840 6.508915 6.130993 6.725995 22 C 9.482941 7.379766 7.568372 7.321350 7.829939 23 C 9.563803 7.549680 7.587104 7.508782 7.869192 24 C 8.700042 6.689616 6.544529 6.558747 6.808076 25 C 7.654325 5.489403 5.290305 5.200559 5.507886 26 C 3.286690 2.527580 1.516863 2.516092 3.004561 27 C 4.015945 3.635034 2.525562 3.555352 3.568935 28 C 4.597014 4.770496 3.793368 4.696418 4.573077 29 C 4.611661 5.105913 4.334036 5.072248 5.081581 30 C 3.982523 4.384337 3.832071 4.406300 4.702612 31 C 3.267447 3.082452 2.547026 3.133513 3.707963 32 H 3.122628 4.453057 5.120722 6.636840 7.565513 33 H 1.077258 2.824838 3.698122 4.708383 5.895261 34 H 4.697015 2.633768 1.919647 2.483456 3.013871 35 H 4.636692 2.754300 2.157624 1.089691 2.154098 36 H 7.920472 5.584590 5.822674 4.937015 5.689067 37 H 8.702488 6.484994 6.814037 6.306307 7.010537 38 H 10.308089 8.251576 8.534816 8.253747 8.806346 39 H 9.005076 7.135494 6.874226 7.026174 7.143419 40 H 7.113655 4.984580 4.556733 4.566845 4.735462 41 H 4.521896 3.892939 2.721754 3.781077 3.655998 42 H 5.435041 6.152906 5.413376 6.115616 6.037963 43 H 4.440115 5.042627 4.676277 5.094725 5.453753 44 H 2.641375 1.086391 2.182794 2.664381 4.134891 45 H 3.273564 1.087389 2.157177 2.845423 4.211858 46 H 6.180247 4.173880 2.771183 2.157545 1.088315 47 H 6.752934 4.686624 3.498717 2.163835 1.088398 48 H 5.817115 4.236186 2.805014 2.165324 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424276 0.000000 18 C 2.222936 1.367343 0.000000 19 C 7.716153 6.598507 5.684695 0.000000 20 C 3.586433 2.530881 1.466092 4.218678 0.000000 21 C 4.714052 3.015637 2.496411 3.708590 1.398779 22 C 5.964570 4.392817 3.763967 2.446794 2.417118 23 C 6.305789 5.195684 4.257530 1.427171 2.791508 24 C 5.520973 4.937978 3.753349 2.446846 2.417524 25 C 4.140314 3.760863 2.478966 3.709557 1.398160 26 C 3.835226 6.192123 5.723860 10.261830 6.736604 27 C 4.828744 7.189094 6.532474 10.539378 7.366113 28 C 6.072041 8.467762 7.876909 11.882606 8.742267 29 C 6.522586 8.911164 8.508715 12.903270 9.519752 30 C 5.828406 8.133704 7.910525 12.685552 9.047989 31 C 4.499301 6.780696 6.560072 11.429127 7.715333 32 H 7.056280 8.494482 7.725621 10.095586 8.029960 33 H 5.475624 7.186628 7.019940 11.443329 8.012815 34 H 2.475528 4.219768 3.209167 7.091236 3.807382 35 H 2.117476 4.259314 4.326531 9.774637 5.691127 36 H 3.478769 1.076096 2.207165 6.598576 2.934008 37 H 4.825101 2.719392 2.721822 4.570813 2.155593 38 H 6.851585 5.051157 4.634887 2.667020 3.396710 39 H 6.157445 5.875624 4.619386 2.667692 3.397126 40 H 3.755722 4.031659 2.676575 4.580873 2.144141 41 H 4.849162 7.104821 6.271753 9.807050 6.924382 42 H 7.579832 9.970927 9.580758 13.925779 10.588268 43 H 6.473447 8.682420 8.600892 13.557682 9.809165 44 H 3.045360 4.662975 4.600183 9.537696 5.744843 45 H 2.630118 3.928224 3.453823 7.855869 4.313806 46 H 2.745225 4.783691 4.141550 8.473347 5.015225 47 H 2.699288 4.527017 4.395814 9.380725 5.560385 48 H 3.427760 5.713923 5.375398 10.150855 6.475451 21 22 23 24 25 21 C 0.000000 22 C 1.381101 0.000000 23 C 2.404352 1.398631 0.000000 24 C 2.782427 2.421226 1.397389 0.000000 25 C 2.408931 2.782370 2.404326 1.382359 0.000000 26 C 8.015874 9.054908 9.002526 7.889284 6.678361 27 C 8.708345 9.621398 9.373714 8.144680 7.051946 28 C 10.085293 11.002949 10.737480 9.490129 8.418093 29 C 10.820785 11.835264 11.697761 10.510046 9.360672 30 C 10.278914 11.387223 11.410099 10.320389 9.088986 31 C 8.922696 10.050318 10.128463 9.088322 7.828919 32 H 8.952172 9.515724 9.234414 8.341219 7.701086 33 H 8.978924 10.029574 10.217160 9.383634 8.255822 34 H 5.152259 6.030226 5.847308 4.707378 3.523097 35 H 6.801949 8.063853 8.378089 7.511905 6.140011 36 H 2.910545 4.235532 5.267109 5.288053 4.293298 37 H 1.080652 2.126188 3.378806 3.862945 3.393165 38 H 2.140306 1.080165 2.151677 3.399213 3.862515 39 H 3.862694 3.399538 2.150674 1.080279 2.141553 40 H 3.386117 3.862003 3.384216 2.136751 1.079667 41 H 8.289024 9.090331 8.710371 7.424911 6.429674 42 H 11.895418 12.901260 12.738034 11.530912 10.401183 43 H 10.988957 12.147508 12.255277 11.215605 9.954350 44 H 6.706752 7.877212 8.208363 7.448716 6.200819 45 H 5.307365 6.353993 6.568910 5.799411 4.633482 46 H 6.364354 7.339644 7.212884 6.060861 4.841187 47 H 6.750108 7.894855 8.043410 7.082279 5.781795 48 H 7.781493 8.868915 8.852960 7.736338 6.466781 26 27 28 29 30 26 C 0.000000 27 C 1.391036 0.000000 28 C 2.398469 1.382460 0.000000 29 C 2.817200 2.425106 1.382181 0.000000 30 C 2.437706 2.783548 2.376862 1.387951 0.000000 31 C 1.389939 2.373265 2.711137 2.385811 1.380352 32 H 5.146358 5.145825 5.725070 6.274658 6.269704 33 H 3.384829 4.294060 4.722399 4.435506 3.549188 34 H 3.181955 3.591302 4.973007 5.854833 5.615100 35 H 2.708932 3.937824 4.876130 4.948629 4.037523 36 H 7.235092 8.257742 9.529636 9.937888 9.111974 37 H 8.324826 9.154267 10.513481 11.134166 10.469996 38 H 10.034891 10.648214 12.030642 12.830827 12.334613 39 H 8.106733 8.179952 9.477245 10.591417 10.541766 40 H 5.850902 6.104231 7.452411 8.450288 8.274845 41 H 2.141536 1.078120 2.141852 3.396441 3.861574 42 H 3.896579 3.396266 2.140395 1.079622 2.158391 43 H 3.400835 3.862818 3.371205 2.159206 1.079841 44 H 2.897037 4.195364 5.173840 5.234494 4.261354 45 H 3.443953 4.433381 5.669105 6.124919 5.452025 46 H 3.360029 3.612580 4.717624 5.485752 5.324492 47 H 3.996330 4.612016 5.523567 5.913404 5.448332 48 H 2.664196 3.039433 3.796020 4.215347 3.950260 31 32 33 34 35 31 C 0.000000 32 H 5.728733 0.000000 33 H 2.925698 4.152312 0.000000 34 H 4.416534 5.378310 5.239264 0.000000 35 H 2.802890 7.007239 4.400767 3.492132 0.000000 36 H 7.762249 9.341155 8.022041 5.255946 5.199292 37 H 9.095779 9.397612 9.049941 5.699009 6.827651 38 H 10.983214 10.334245 10.833373 7.059766 8.936284 39 H 9.382295 8.349316 9.756986 4.968025 8.038923 40 H 7.071518 7.170748 7.728560 2.697879 5.585442 41 H 3.358203 5.068164 4.992417 3.153526 4.414106 42 H 3.376696 6.959493 5.209141 6.904069 5.946091 43 H 2.129267 6.949359 3.779328 6.532674 4.528910 44 H 2.970168 5.152674 2.544661 3.532859 2.452072 45 H 4.131226 4.678889 3.707846 2.392761 3.254887 46 H 4.353084 7.437945 6.386795 2.556854 3.053973 47 H 4.501037 8.581262 6.690942 3.842502 2.509435 48 H 3.199727 7.599714 5.770387 3.655816 2.478271 36 37 38 39 40 36 H 0.000000 37 H 2.265529 0.000000 38 H 4.687322 2.449922 0.000000 39 H 6.302861 4.943189 4.290755 0.000000 40 H 4.767172 4.285359 4.942160 2.466542 0.000000 41 H 8.178072 8.845881 10.140870 7.356133 5.430051 42 H 10.993069 12.212224 13.901582 11.573622 9.471837 43 H 9.607849 11.095336 13.061152 11.490818 9.186485 44 H 5.523327 6.715908 8.683766 7.987729 5.781748 45 H 4.825225 5.497318 7.203559 6.323006 4.276876 46 H 5.801271 6.804489 8.360297 6.285697 3.968396 47 H 5.430121 6.938923 8.819483 7.495910 5.128490 48 H 6.718465 8.073491 9.858026 7.989864 5.623903 41 42 43 44 45 41 H 0.000000 42 H 4.276622 0.000000 43 H 4.940922 2.517806 0.000000 44 H 4.655005 6.243964 4.713563 0.000000 45 H 4.477670 7.181809 6.118638 1.767398 0.000000 46 H 3.373232 6.437562 6.188005 4.651098 4.329901 47 H 4.721969 6.817004 6.074849 4.767971 4.905319 48 H 3.316998 5.104607 4.705762 4.427635 4.775936 46 47 48 46 H 0.000000 47 H 1.769799 0.000000 48 H 1.768677 1.767122 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): 0.2389742 0.0703997 0.0657265 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 3134.4769722738 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. Nuclear repulsion after empirical dispersion term = 3134.4371250726 Hartrees. ------------------------------------------------------------------------------ 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 : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.88D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3445 3304. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2064 290. Error on total polarization charges = 0.02030 SCF Done: E(RPW6B95D3) = -1797.97286086 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0028 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 0.12298951D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3445 3304. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2064 290. 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 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 9 New state 9 was old state 15 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 9 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 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 Iteration 8 Dimension 142 NMult 140 NNew 2 *********************************************************************** 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 -1.7867 1.2216 -1.6001 7.2448 0.7438 2 -0.1374 -0.2382 0.7274 0.6047 0.0688 3 -0.2214 0.2955 -0.4852 0.3718 0.0446 4 0.0054 -0.4086 0.6475 0.5863 0.0709 5 -0.3198 0.3901 -0.6412 0.6655 0.0837 6 -0.0505 0.2259 -0.4765 0.2806 0.0355 7 0.2852 -0.0975 -0.1151 0.1041 0.0137 8 -0.0071 -0.1615 0.1583 0.0512 0.0068 9 0.7503 -0.4394 0.1259 0.7718 0.1029 10 -0.1777 -0.0854 0.6452 0.4551 0.0612 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2781 -0.1900 0.2489 0.1754 0.7594 2 0.0244 0.0412 -0.1256 0.0181 0.0706 3 0.0401 -0.0537 0.0886 0.0124 0.0458 4 0.0003 0.0751 -0.1200 0.0200 0.0737 5 0.0610 -0.0745 0.1228 0.0244 0.0861 6 0.0104 -0.0442 0.0933 0.0108 0.0378 7 -0.0570 0.0199 0.0231 0.0042 0.0141 8 0.0008 0.0309 -0.0325 0.0020 0.0067 9 -0.1516 0.0891 -0.0254 0.0316 0.1053 10 0.0370 0.0192 -0.1311 0.0189 0.0625 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0882 4.5138 -3.2919 2 -2.4363 -0.3400 -0.5373 3 1.9327 0.8222 -0.4627 4 -2.9889 -0.9993 -0.3375 5 2.6603 1.1147 -0.7545 6 1.6655 -0.4003 -0.4037 7 -0.3548 -0.9373 0.3002 8 -1.1636 -0.3518 -0.2838 9 -1.9873 -3.0881 1.7149 10 -1.7485 0.5993 -0.5155 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0061 -4.6387 8.2240 3.1276 5.0142 -0.1811 2 -0.2833 1.2413 -3.1114 0.5080 0.2475 -1.2498 3 0.1913 -1.4546 2.2288 0.3346 0.7862 0.4872 4 -0.7738 2.2068 -1.7219 0.4859 -0.1906 -1.0702 5 0.1976 -2.0022 3.2905 0.5665 1.1871 0.6162 6 0.0045 -1.7384 0.4523 0.4846 -0.2977 1.9686 7 -0.2224 0.4153 0.6929 -0.7183 -0.9314 0.7343 8 -0.0418 0.8724 -0.4914 0.1140 -0.2976 -0.1662 9 -0.4663 2.1068 -0.5851 -1.5341 -2.6144 1.1524 10 -0.0225 0.5314 -3.6895 0.6006 0.2856 -1.4441 <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 1 124.4436 104.0974 -153.6592 24.9606 89.73 2 -42.5779 85.4456 -67.9447 -8.3590 91.02 3 -26.1254 51.8748 -55.8846 -10.0451 91.84 4 -153.1544 190.2793 -175.4002 -46.0918 94.53 5 -33.1929 70.4970 -87.6334 -16.7764 91.65 6 22.5290 -84.2938 51.6934 -3.3571 90.85 7 -17.4911 3.4645 44.5547 10.1760 82.74 8 6.8132 21.0389 -36.9691 -3.0390 92.63 9 -82.7543 78.1342 -57.0898 -20.5700 91.39 10 -8.9617 49.2832 10.0740 16.7985 86.88 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 7692.3106 -3899.4899 -3724.7840 22.6789 2 -236.6636 -57.2615 276.3751 -5.8500 3 302.6042 -171.8006 -158.7894 -9.3286 4 11.4702 -288.7614 154.5444 -40.9156 5 601.5728 -307.4970 -342.1117 -16.0120 6 59.5264 63.9358 -136.0229 -4.1869 7 71.5491 -64.6083 24.4298 10.4569 8 -5.8834 -40.1643 31.7716 -4.7587 9 1054.4131 -959.5344 -152.6382 -19.2532 10 -219.7544 36.1958 235.2151 17.2189 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4969 -0.2321 -0.3982 1.1273 0.7515 2 -0.0034 -0.0098 -0.0913 0.1045 0.0697 3 -0.0089 -0.0159 -0.0430 0.0678 0.0452 4 0.0000 -0.0307 -0.0777 0.1084 0.0722 5 -0.0195 -0.0291 -0.0788 0.1273 0.0849 6 -0.0005 -0.0100 -0.0444 0.0550 0.0366 7 -0.0163 -0.0019 -0.0027 0.0208 0.0139 8 -0.0000 -0.0050 -0.0051 0.0101 0.0068 9 -0.1138 -0.0392 -0.0032 0.1561 0.1041 10 -0.0066 -0.0016 -0.0846 0.0928 0.0619 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1904 eV 295.88 nm f=0.7438 =0.000 113 -> 114 0.69905 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.81886778 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 4.6431 eV 267.03 nm f=0.0688 =0.000 109 -> 114 0.38248 113 -> 115 0.52878 113 -> 116 -0.15483 113 -> 117 -0.17343 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8949 eV 253.29 nm f=0.0446 =0.000 112 -> 114 0.68254 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9335 eV 251.31 nm f=0.0709 =0.000 109 -> 114 -0.39397 113 -> 115 0.42464 113 -> 117 0.32910 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1347 eV 241.46 nm f=0.0837 =0.000 108 -> 114 0.10423 111 -> 114 0.66456 112 -> 114 -0.12461 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1629 eV 240.14 nm f=0.0355 =0.000 110 -> 118 0.22980 111 -> 114 -0.11289 112 -> 115 0.29584 112 -> 116 0.52051 113 -> 116 -0.15369 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3863 eV 230.18 nm f=0.0137 =0.000 103 -> 114 0.12655 105 -> 114 -0.13723 106 -> 114 0.42622 106 -> 115 0.19185 107 -> 114 -0.29452 107 -> 115 -0.12911 109 -> 114 -0.14202 110 -> 114 -0.16258 113 -> 117 -0.13241 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4338 eV 228.17 nm f=0.0068 =0.000 110 -> 114 0.15634 113 -> 116 0.41343 113 -> 117 -0.21898 113 -> 119 -0.22837 113 -> 120 0.31248 113 -> 122 0.15338 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4422 eV 227.82 nm f=0.1029 =0.000 107 -> 114 -0.10741 108 -> 114 -0.20491 109 -> 114 -0.21982 110 -> 114 0.43329 113 -> 116 -0.32652 113 -> 117 -0.22720 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4901 eV 225.83 nm f=0.0612 =0.000 107 -> 114 -0.13859 108 -> 114 -0.11858 109 -> 114 0.13309 110 -> 114 0.26440 113 -> 116 0.35630 113 -> 119 0.26629 113 -> 120 -0.30429 113 -> 122 -0.12763 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27956 -24.90145 -24.89275 -19.30193 -14.55692 Alpha occ. eigenvalues -- -14.49294 -14.48446 -14.47205 -14.46160 -10.39652 Alpha occ. eigenvalues -- -10.39298 -10.38964 -10.38300 -10.36585 -10.35535 Alpha occ. eigenvalues -- -10.35081 -10.34982 -10.34755 -10.34541 -10.34214 Alpha occ. eigenvalues -- -10.33712 -10.33285 -10.33274 -10.32690 -10.32633 Alpha occ. eigenvalues -- -10.32140 -10.31977 -10.31925 -10.31686 -10.31641 Alpha occ. eigenvalues -- -10.29154 -8.09323 -6.02889 -6.02549 -6.02312 Alpha occ. eigenvalues -- -1.28592 -1.27981 -1.12470 -1.08319 -1.02161 Alpha occ. eigenvalues -- -0.95334 -0.94652 -0.91845 -0.91761 -0.88465 Alpha occ. eigenvalues -- -0.86270 -0.84667 -0.83634 -0.81287 -0.80137 Alpha occ. eigenvalues -- -0.79420 -0.77628 -0.76491 -0.70813 -0.69362 Alpha occ. eigenvalues -- -0.67780 -0.66996 -0.66091 -0.65977 -0.64024 Alpha occ. eigenvalues -- -0.62823 -0.62233 -0.59403 -0.59196 -0.57943 Alpha occ. eigenvalues -- -0.57344 -0.56789 -0.55489 -0.55017 -0.53126 Alpha occ. eigenvalues -- -0.52159 -0.51731 -0.50909 -0.50644 -0.50084 Alpha occ. eigenvalues -- -0.49112 -0.48724 -0.47999 -0.47796 -0.47102 Alpha occ. eigenvalues -- -0.46348 -0.46215 -0.46087 -0.45616 -0.44981 Alpha occ. eigenvalues -- -0.44345 -0.43482 -0.43435 -0.43109 -0.42036 Alpha occ. eigenvalues -- -0.41167 -0.40676 -0.40393 -0.39751 -0.39337 Alpha occ. eigenvalues -- -0.38919 -0.38783 -0.38127 -0.37676 -0.36993 Alpha occ. eigenvalues -- -0.36432 -0.36357 -0.33126 -0.32504 -0.31646 Alpha occ. eigenvalues -- -0.31519 -0.31307 -0.30933 -0.29653 -0.29332 Alpha occ. eigenvalues -- -0.28449 -0.27097 -0.25480 Alpha virt. eigenvalues -- -0.07293 -0.04278 -0.03184 -0.02371 -0.01469 Alpha virt. eigenvalues -- -0.00923 -0.00649 -0.00235 0.00382 0.00602 Alpha virt. eigenvalues -- 0.00938 0.01258 0.01616 0.01883 0.02470 Alpha virt. eigenvalues -- 0.02512 0.02669 0.02790 0.02823 0.03142 Alpha virt. eigenvalues -- 0.03437 0.03815 0.04477 0.04692 0.04952 Alpha virt. eigenvalues -- 0.05263 0.05570 0.05652 0.05786 0.06374 Alpha virt. eigenvalues -- 0.06543 0.06870 0.07002 0.07746 0.07892 Alpha virt. eigenvalues -- 0.08074 0.08297 0.08727 0.08943 0.09310 Alpha virt. eigenvalues -- 0.09408 0.09630 0.10151 0.10489 0.10791 Alpha virt. eigenvalues -- 0.10872 0.11032 0.11135 0.11268 0.11596 Alpha virt. eigenvalues -- 0.11829 0.12125 0.12280 0.12334 0.12553 Alpha virt. eigenvalues -- 0.12722 0.12873 0.13149 0.13240 0.13453 Alpha virt. eigenvalues -- 0.13634 0.13738 0.13928 0.14159 0.14411 Alpha virt. eigenvalues -- 0.14538 0.14641 0.14882 0.15079 0.15178 Alpha virt. eigenvalues -- 0.15370 0.15641 0.15954 0.16014 0.16336 Alpha virt. eigenvalues -- 0.16485 0.16571 0.16980 0.17263 0.17411 Alpha virt. eigenvalues -- 0.17610 0.17824 0.17973 0.18096 0.18265 Alpha virt. eigenvalues -- 0.18352 0.18569 0.18832 0.19089 0.19344 Alpha virt. eigenvalues -- 0.19476 0.19673 0.19978 0.20350 0.20654 Alpha virt. eigenvalues -- 0.20819 0.21025 0.21125 0.21485 0.21815 Alpha virt. eigenvalues -- 0.21926 0.22513 0.22802 0.22910 0.23246 Alpha virt. eigenvalues -- 0.23295 0.23583 0.23777 0.24198 0.24348 Alpha virt. eigenvalues -- 0.24508 0.24650 0.24875 0.25133 0.25330 Alpha virt. eigenvalues -- 0.25435 0.25877 0.26224 0.26265 0.26565 Alpha virt. eigenvalues -- 0.26688 0.26763 0.26832 0.27114 0.27252 Alpha virt. eigenvalues -- 0.27335 0.27622 0.27816 0.28165 0.28298 Alpha virt. eigenvalues -- 0.28579 0.28669 0.29011 0.29232 0.29327 Alpha virt. eigenvalues -- 0.29513 0.29741 0.30022 0.30258 0.30824 Alpha virt. eigenvalues -- 0.30924 0.31191 0.31387 0.31557 0.31640 Alpha virt. eigenvalues -- 0.31883 0.32104 0.32344 0.32688 0.33063 Alpha virt. eigenvalues -- 0.33295 0.33432 0.33828 0.34155 0.34492 Alpha virt. eigenvalues -- 0.34662 0.34813 0.35302 0.35685 0.35887 Alpha virt. eigenvalues -- 0.36150 0.36299 0.36771 0.36918 0.37402 Alpha virt. eigenvalues -- 0.37786 0.38241 0.38462 0.38751 0.38835 Alpha virt. eigenvalues -- 0.39174 0.39383 0.39668 0.40089 0.40642 Alpha virt. eigenvalues -- 0.40779 0.41389 0.41538 0.41722 0.41860 Alpha virt. eigenvalues -- 0.42127 0.42368 0.42538 0.43071 0.43309 Alpha virt. eigenvalues -- 0.43760 0.44520 0.44823 0.44973 0.45328 Alpha virt. eigenvalues -- 0.45437 0.45881 0.46025 0.46480 0.46798 Alpha virt. eigenvalues -- 0.46938 0.47324 0.47614 0.48074 0.48497 Alpha virt. eigenvalues -- 0.48975 0.49179 0.49248 0.49335 0.49637 Alpha virt. eigenvalues -- 0.50287 0.50443 0.50740 0.51200 0.51551 Alpha virt. eigenvalues -- 0.51871 0.51978 0.52166 0.52673 0.53368 Alpha virt. eigenvalues -- 0.53617 0.53655 0.54425 0.54848 0.55079 Alpha virt. eigenvalues -- 0.55794 0.56131 0.56441 0.56610 0.56858 Alpha virt. eigenvalues -- 0.56901 0.57743 0.58410 0.58670 0.58824 Alpha virt. eigenvalues -- 0.59508 0.59599 0.59975 0.60327 0.60656 Alpha virt. eigenvalues -- 0.60920 0.61300 0.61699 0.61830 0.61976 Alpha virt. eigenvalues -- 0.62665 0.62779 0.63165 0.63417 0.63580 Alpha virt. eigenvalues -- 0.63961 0.64308 0.64668 0.64873 0.65397 Alpha virt. eigenvalues -- 0.65984 0.66351 0.66495 0.66791 0.66871 Alpha virt. eigenvalues -- 0.67173 0.67756 0.68038 0.68444 0.68706 Alpha virt. eigenvalues -- 0.69147 0.69696 0.69762 0.70146 0.70346 Alpha virt. eigenvalues -- 0.70862 0.71007 0.71124 0.71975 0.72124 Alpha virt. eigenvalues -- 0.72219 0.72592 0.73001 0.73620 0.73780 Alpha virt. eigenvalues -- 0.74238 0.74318 0.74720 0.74836 0.75184 Alpha virt. eigenvalues -- 0.75465 0.75813 0.76175 0.76577 0.77059 Alpha virt. eigenvalues -- 0.77299 0.77557 0.77598 0.78195 0.78365 Alpha virt. eigenvalues -- 0.78543 0.78784 0.79350 0.79669 0.80000 Alpha virt. eigenvalues -- 0.80514 0.80736 0.81372 0.81474 0.81814 Alpha virt. eigenvalues -- 0.82121 0.82462 0.82969 0.83358 0.83576 Alpha virt. eigenvalues -- 0.83736 0.84045 0.84229 0.84806 0.85040 Alpha virt. eigenvalues -- 0.85349 0.85596 0.85939 0.86659 0.87688 Alpha virt. eigenvalues -- 0.87770 0.88031 0.88267 0.88541 0.88948 Alpha virt. eigenvalues -- 0.89162 0.89522 0.89720 0.89921 0.90015 Alpha virt. eigenvalues -- 0.90437 0.90531 0.91004 0.91171 0.91518 Alpha virt. eigenvalues -- 0.92208 0.92219 0.92304 0.93154 0.93485 Alpha virt. eigenvalues -- 0.93845 0.94254 0.94336 0.94843 0.95021 Alpha virt. eigenvalues -- 0.95610 0.95885 0.96119 0.96709 0.96789 Alpha virt. eigenvalues -- 0.97031 0.97878 0.97966 0.98196 0.98833 Alpha virt. eigenvalues -- 0.99039 1.00022 1.00205 1.00504 1.00746 Alpha virt. eigenvalues -- 1.00901 1.01769 1.01813 1.02405 1.02798 Alpha virt. eigenvalues -- 1.03421 1.03870 1.04185 1.04267 1.04806 Alpha virt. eigenvalues -- 1.05190 1.05565 1.05732 1.06318 1.06610 Alpha virt. eigenvalues -- 1.07436 1.07696 1.08125 1.08924 1.09145 Alpha virt. eigenvalues -- 1.10250 1.10531 1.10828 1.11141 1.11515 Alpha virt. eigenvalues -- 1.12104 1.12461 1.13302 1.13507 1.13842 Alpha virt. eigenvalues -- 1.14112 1.14566 1.15302 1.16051 1.16866 Alpha virt. eigenvalues -- 1.17138 1.17897 1.18228 1.18646 1.19316 Alpha virt. eigenvalues -- 1.19488 1.20604 1.20831 1.20998 1.21556 Alpha virt. eigenvalues -- 1.21671 1.22350 1.22543 1.22990 1.23447 Alpha virt. eigenvalues -- 1.24483 1.24605 1.25238 1.25486 1.26437 Alpha virt. eigenvalues -- 1.27598 1.27644 1.28285 1.28527 1.28965 Alpha virt. eigenvalues -- 1.29829 1.30225 1.31088 1.31387 1.31996 Alpha virt. eigenvalues -- 1.32468 1.33338 1.33654 1.34229 1.34984 Alpha virt. eigenvalues -- 1.35523 1.35603 1.35882 1.36021 1.36933 Alpha virt. eigenvalues -- 1.37627 1.38431 1.38890 1.39921 1.40684 Alpha virt. eigenvalues -- 1.41343 1.41632 1.42120 1.42550 1.43310 Alpha virt. eigenvalues -- 1.43751 1.44052 1.44408 1.45079 1.45196 Alpha virt. eigenvalues -- 1.45408 1.45707 1.46492 1.47503 1.47684 Alpha virt. eigenvalues -- 1.47732 1.48764 1.49485 1.50526 1.51557 Alpha virt. eigenvalues -- 1.51920 1.52499 1.52644 1.53204 1.53914 Alpha virt. eigenvalues -- 1.54403 1.54789 1.54953 1.55820 1.56813 Alpha virt. eigenvalues -- 1.56842 1.58334 1.58443 1.59673 1.60701 Alpha virt. eigenvalues -- 1.61655 1.61923 1.62559 1.63536 1.64421 Alpha virt. eigenvalues -- 1.65265 1.65969 1.66690 1.67697 1.68080 Alpha virt. eigenvalues -- 1.69093 1.69784 1.70578 1.70844 1.71929 Alpha virt. eigenvalues -- 1.72413 1.72901 1.74064 1.74650 1.75175 Alpha virt. eigenvalues -- 1.76256 1.76911 1.77548 1.78327 1.78950 Alpha virt. eigenvalues -- 1.79598 1.80467 1.80825 1.81533 1.82810 Alpha virt. eigenvalues -- 1.83284 1.84796 1.85296 1.86317 1.88519 Alpha virt. eigenvalues -- 1.88905 1.89025 1.89583 1.90109 1.90729 Alpha virt. eigenvalues -- 1.91614 1.92709 1.93660 1.95096 1.96386 Alpha virt. eigenvalues -- 1.96781 1.98034 1.99420 2.00049 2.00871 Alpha virt. eigenvalues -- 2.01153 2.02135 2.03260 2.03723 2.05168 Alpha virt. eigenvalues -- 2.05518 2.05676 2.06255 2.06981 2.08514 Alpha virt. eigenvalues -- 2.09071 2.09542 2.10364 2.10999 2.11595 Alpha virt. eigenvalues -- 2.12508 2.14358 2.15295 2.16072 2.16568 Alpha virt. eigenvalues -- 2.17409 2.17949 2.19426 2.19992 2.20968 Alpha virt. eigenvalues -- 2.22436 2.24220 2.25836 2.26430 2.28281 Alpha virt. eigenvalues -- 2.28606 2.29319 2.30609 2.31407 2.31763 Alpha virt. eigenvalues -- 2.32229 2.35319 2.35843 2.37059 2.37617 Alpha virt. eigenvalues -- 2.39592 2.40222 2.41049 2.42243 2.43430 Alpha virt. eigenvalues -- 2.44155 2.44550 2.46512 2.46823 2.47409 Alpha virt. eigenvalues -- 2.48636 2.50088 2.51728 2.52296 2.54163 Alpha virt. eigenvalues -- 2.54439 2.55511 2.55632 2.56707 2.57399 Alpha virt. eigenvalues -- 2.58397 2.58765 2.60836 2.61564 2.63021 Alpha virt. eigenvalues -- 2.64628 2.65139 2.66773 2.67402 2.69349 Alpha virt. eigenvalues -- 2.69622 2.71731 2.72854 2.75495 2.76409 Alpha virt. eigenvalues -- 2.77892 2.78271 2.79921 2.81873 2.83885 Alpha virt. eigenvalues -- 2.84569 2.85988 2.87651 2.88889 2.89462 Alpha virt. eigenvalues -- 2.89549 2.89875 2.91020 2.91264 2.91959 Alpha virt. eigenvalues -- 2.92902 2.93573 2.94061 2.94530 2.95974 Alpha virt. eigenvalues -- 2.96078 2.96930 2.97159 2.98189 2.99580 Alpha virt. eigenvalues -- 3.01036 3.02183 3.03864 3.04461 3.05648 Alpha virt. eigenvalues -- 3.06365 3.07659 3.08029 3.09187 3.10292 Alpha virt. eigenvalues -- 3.10901 3.11888 3.13312 3.13600 3.14686 Alpha virt. eigenvalues -- 3.15019 3.15426 3.16095 3.18264 3.18434 Alpha virt. eigenvalues -- 3.19238 3.19613 3.21645 3.22453 3.22911 Alpha virt. eigenvalues -- 3.23588 3.24852 3.25337 3.26249 3.26630 Alpha virt. eigenvalues -- 3.27577 3.28094 3.29073 3.30160 3.30574 Alpha virt. eigenvalues -- 3.31420 3.32248 3.32951 3.33695 3.34350 Alpha virt. eigenvalues -- 3.34648 3.35862 3.36288 3.37385 3.38078 Alpha virt. eigenvalues -- 3.38697 3.39287 3.40054 3.40382 3.40471 Alpha virt. eigenvalues -- 3.40860 3.41267 3.42332 3.42549 3.43442 Alpha virt. eigenvalues -- 3.44060 3.44510 3.45181 3.45705 3.46685 Alpha virt. eigenvalues -- 3.46959 3.47505 3.48021 3.48578 3.49160 Alpha virt. eigenvalues -- 3.50194 3.50999 3.51256 3.51692 3.52296 Alpha virt. eigenvalues -- 3.53267 3.53952 3.54504 3.56243 3.56449 Alpha virt. eigenvalues -- 3.57019 3.57213 3.57558 3.57975 3.58170 Alpha virt. eigenvalues -- 3.58521 3.59035 3.59732 3.60273 3.61228 Alpha virt. eigenvalues -- 3.61404 3.61742 3.62280 3.62980 3.63141 Alpha virt. eigenvalues -- 3.63634 3.64448 3.65276 3.65697 3.66451 Alpha virt. eigenvalues -- 3.67472 3.67917 3.68309 3.68858 3.69117 Alpha virt. eigenvalues -- 3.69773 3.70481 3.71584 3.72111 3.72252 Alpha virt. eigenvalues -- 3.73030 3.74514 3.75071 3.75202 3.75863 Alpha virt. eigenvalues -- 3.76443 3.77740 3.77991 3.79501 3.80375 Alpha virt. eigenvalues -- 3.80710 3.81631 3.82667 3.83658 3.84026 Alpha virt. eigenvalues -- 3.84345 3.85478 3.86303 3.86933 3.87820 Alpha virt. eigenvalues -- 3.89122 3.89942 3.90960 3.91161 3.91985 Alpha virt. eigenvalues -- 3.92848 3.94410 3.95241 3.96635 3.98560 Alpha virt. eigenvalues -- 3.99861 4.00276 4.01998 4.02415 4.03186 Alpha virt. eigenvalues -- 4.03820 4.05180 4.05471 4.06571 4.07395 Alpha virt. eigenvalues -- 4.07718 4.08423 4.08927 4.10692 4.11315 Alpha virt. eigenvalues -- 4.12769 4.12867 4.14461 4.15432 4.16931 Alpha virt. eigenvalues -- 4.17492 4.19021 4.19902 4.21524 4.22494 Alpha virt. eigenvalues -- 4.23307 4.25289 4.28092 4.31982 4.32289 Alpha virt. eigenvalues -- 4.35156 4.38826 4.39531 4.42782 4.49983 Alpha virt. eigenvalues -- 4.51418 4.51715 4.54500 4.56169 4.58466 Alpha virt. eigenvalues -- 4.65881 4.67173 4.68480 4.74979 4.78428 Alpha virt. eigenvalues -- 4.80097 4.81384 4.81606 4.85248 4.86996 Alpha virt. eigenvalues -- 4.88510 4.94543 4.98038 5.01599 5.02919 Alpha virt. eigenvalues -- 5.04253 5.06686 5.07970 5.09664 5.10351 Alpha virt. eigenvalues -- 5.10505 5.13593 5.15092 5.16027 5.17332 Alpha virt. eigenvalues -- 5.20265 5.21494 5.25719 5.27718 5.28821 Alpha virt. eigenvalues -- 5.32606 5.34622 5.37494 5.40037 5.45855 Alpha virt. eigenvalues -- 5.52349 5.53562 5.59916 5.63599 5.70871 Alpha virt. eigenvalues -- 5.73690 5.79268 5.94730 5.98407 6.40042 Alpha virt. eigenvalues -- 6.50305 6.55221 6.67636 6.81459 6.88318 Alpha virt. eigenvalues -- 6.99084 7.11606 7.16706 7.27841 7.49746 Alpha virt. eigenvalues -- 8.19413 8.21991 8.23350 8.23553 8.26361 Alpha virt. eigenvalues -- 8.26570 8.31415 8.31744 8.33223 8.34400 Alpha virt. eigenvalues -- 8.36262 8.37761 8.38556 8.39952 8.40820 Alpha virt. eigenvalues -- 8.43295 8.45447 8.46343 8.46814 8.47820 Alpha virt. eigenvalues -- 8.48349 8.49109 8.51373 8.51692 8.52507 Alpha virt. eigenvalues -- 8.53442 8.53646 8.54736 8.56844 8.58086 Alpha virt. eigenvalues -- 8.62153 8.62224 8.63297 8.66065 8.66426 Alpha virt. eigenvalues -- 8.66545 8.67135 8.69907 8.71557 8.72006 Alpha virt. eigenvalues -- 8.73176 8.74422 8.74721 8.77122 8.79005 Alpha virt. eigenvalues -- 8.80966 8.81357 8.83784 8.86574 8.87150 Alpha virt. eigenvalues -- 8.88960 8.93981 9.08998 9.16411 9.19864 Alpha virt. eigenvalues -- 9.23532 9.26167 9.29074 9.51402 9.59044 Alpha virt. eigenvalues -- 9.76680 9.81157 17.41981 17.82628 17.93610 Alpha virt. eigenvalues -- 23.76323 23.79417 23.93028 23.97980 24.04844 Alpha virt. eigenvalues -- 24.06920 24.08614 24.08872 24.09950 24.12364 Alpha virt. eigenvalues -- 24.13380 24.14206 24.15139 24.16979 24.20457 Alpha virt. eigenvalues -- 24.22987 24.23277 24.25947 24.26914 24.30971 Alpha virt. eigenvalues -- 24.31411 24.35239 35.67537 35.69515 35.81333 Alpha virt. eigenvalues -- 35.82672 35.94118 50.25809 66.95720 67.01387 Alpha virt. eigenvalues -- 189.56922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.743714 -0.003869 0.000018 -0.000783 -0.022268 -0.019743 2 F -0.003869 9.299156 0.000218 -0.001171 -0.037836 -0.006952 3 F 0.000018 0.000218 9.367524 0.002696 0.000835 0.000146 4 O -0.000783 -0.001171 0.002696 8.299913 0.029773 -0.000747 5 N -0.022268 -0.037836 0.000835 0.029773 6.842692 -0.213953 6 N -0.019743 -0.006952 0.000146 -0.000747 -0.213953 7.670474 7 N 0.000544 0.002207 0.000398 -0.001520 -0.001026 -0.008063 8 N -0.268213 0.000610 -0.000023 0.011651 0.008964 0.002952 9 N 0.000044 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001491 0.000931 -0.000742 0.005228 -0.037673 0.329762 11 C -0.000414 -0.035962 -0.004702 -0.008835 0.294208 -0.151545 12 C 0.518030 0.115109 0.001549 -0.159721 -0.611363 -0.740245 13 C -0.288041 -0.122442 -0.026225 0.261561 -0.237783 0.088195 14 C 0.373179 -0.047246 0.007898 -0.105603 -0.028669 -0.171867 15 C -0.219145 -0.002301 -0.005241 0.084753 0.007890 0.000193 16 C -1.245897 0.025253 0.000463 0.020119 -0.034943 -0.076309 17 C -2.779682 -0.003256 -0.000005 -0.018747 0.020107 0.016749 18 C 2.387111 0.007880 0.000030 -0.034050 -0.007995 -0.045106 19 C -0.013717 -0.000000 -0.000000 0.000101 -0.000018 0.000190 20 C 0.311962 0.000010 -0.000001 0.004133 0.001785 -0.001484 21 C -0.262336 -0.000017 0.000000 0.000757 0.000371 0.001442 22 C -0.010442 -0.000002 -0.000000 0.001620 -0.000494 0.000096 23 C -0.040973 -0.000002 -0.000000 -0.000018 0.000044 0.000854 24 C -0.053683 -0.000006 0.000001 -0.007301 -0.000974 0.005641 25 C 0.300440 0.000041 -0.000002 0.013663 -0.002459 -0.002249 26 C -0.186720 -0.030900 -0.060922 -0.098137 -0.079042 0.494816 27 C 0.007250 -0.000081 -0.117729 -0.040002 0.170120 0.149664 28 C 0.030357 -0.010631 0.302500 0.044059 0.005879 -0.095062 29 C -0.013861 0.075286 -0.156640 0.040491 0.028486 0.070389 30 C -0.020248 -0.015755 0.033685 0.010776 0.139969 -0.019807 31 C -0.153052 0.113287 0.015837 -0.005237 0.214251 0.087462 32 H -0.000082 0.000019 -0.000193 -0.000790 0.026859 -0.050366 33 H 0.001114 0.019158 -0.000302 -0.001464 -0.075193 -0.003259 34 H 0.012323 -0.000562 0.000938 0.094988 -0.045256 0.071304 35 H -0.120854 0.025929 0.000469 -0.010832 -0.024217 -0.015107 36 H -0.199677 -0.000066 -0.000000 -0.000540 -0.000569 0.000111 37 H 0.014563 0.000004 0.000000 0.000119 0.000130 -0.000025 38 H 0.000406 -0.000000 0.000000 0.000009 -0.000004 0.000004 39 H 0.000642 0.000000 0.000000 -0.000023 0.000025 0.000015 40 H 0.000606 0.000060 -0.000024 0.003368 0.001634 -0.004072 41 H -0.003636 -0.001788 -0.023169 -0.019526 -0.007542 -0.002082 42 H -0.000086 -0.001303 -0.017509 -0.000364 -0.001081 0.000557 43 H 0.001098 -0.024350 -0.001602 -0.000232 0.000108 -0.001784 44 H -0.055231 -0.039431 -0.000078 0.015742 0.105019 0.043850 45 H -0.047923 0.001323 0.000075 0.000366 -0.066259 0.038659 46 H 0.005462 -0.001543 0.001091 -0.010619 -0.000031 0.001141 47 H -0.002018 -0.000852 -0.000290 0.001218 -0.001264 -0.000589 48 H -0.000999 0.001109 -0.003165 0.009653 0.003469 0.000441 7 8 9 10 11 12 1 S 0.000544 -0.268213 0.000044 -0.001491 -0.000414 0.518030 2 F 0.002207 0.000610 0.000000 0.000931 -0.035962 0.115109 3 F 0.000398 -0.000023 0.000000 -0.000742 -0.004702 0.001549 4 O -0.001520 0.011651 -0.000000 0.005228 -0.008835 -0.159721 5 N -0.001026 0.008964 0.000000 -0.037673 0.294208 -0.611363 6 N -0.008063 0.002952 -0.000000 0.329762 -0.151545 -0.740245 7 N 6.909096 -0.000226 0.000000 0.269644 0.207105 0.070234 8 N -0.000226 7.027038 0.000013 0.000957 0.008835 0.061318 9 N 0.000000 0.000013 6.986279 -0.000000 -0.000000 -0.000002 10 C 0.269644 0.000957 -0.000000 5.033055 -0.190769 -0.108921 11 C 0.207105 0.008835 -0.000000 -0.190769 6.042879 -0.968796 12 C 0.070234 0.061318 -0.000002 -0.108921 -0.968796 14.893325 13 C 0.022551 0.077018 -0.000007 -0.032225 0.091353 -2.051262 14 C 0.002784 -0.365309 0.000019 -0.007382 -0.071326 1.203885 15 C -0.000379 0.144565 -0.000001 0.001861 0.002097 -0.227639 16 C 0.003528 0.415600 -0.000105 -0.007531 -0.035497 0.494092 17 C -0.000527 0.069653 0.000071 0.003719 -0.001138 -0.338468 18 C 0.000408 -0.140445 -0.002900 -0.004704 0.011420 0.246687 19 C -0.000001 -0.000912 -0.155899 0.000032 -0.000012 -0.000480 20 C -0.000049 -0.222813 0.026250 -0.001164 0.001263 -0.014850 21 C -0.000016 -0.104955 0.001472 0.000164 0.000211 -0.043488 22 C 0.000001 -0.037822 -0.048064 -0.000048 -0.000115 0.000843 23 C -0.000001 0.016260 0.537779 0.000084 -0.000070 -0.002158 24 C 0.000014 0.069342 -0.025218 0.000936 -0.000403 -0.022884 25 C 0.000065 0.127042 0.000207 0.000333 -0.000717 0.082426 26 C 0.012186 0.067992 -0.000003 0.036202 0.114245 -2.232030 27 C -0.018432 0.011811 0.000000 0.025754 0.087845 -1.704215 28 C 0.011002 -0.001127 0.000000 -0.024451 -0.090131 0.802771 29 C -0.001595 0.002820 -0.000000 0.017734 0.080866 -0.567620 30 C -0.028592 -0.009455 0.000000 0.004540 0.090941 -0.773162 31 C -0.003714 -0.000172 -0.000000 0.008435 -0.016826 -1.556867 32 H -0.024116 -0.000222 0.000000 0.406488 -0.030402 0.022460 33 H 0.001647 -0.000347 -0.000000 -0.012080 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0.005462 -0.002018 -0.000999 2 F -0.024350 -0.039431 0.001323 -0.001543 -0.000852 0.001109 3 F -0.001602 -0.000078 0.000075 0.001091 -0.000290 -0.003165 4 O -0.000232 0.015742 0.000366 -0.010619 0.001218 0.009653 5 N 0.000108 0.105019 -0.066259 -0.000031 -0.001264 0.003469 6 N -0.001784 0.043850 0.038659 0.001141 -0.000589 0.000441 7 N -0.000250 -0.011790 0.006317 -0.000070 0.000028 -0.000002 8 N -0.000131 0.022469 -0.020434 -0.017428 0.009062 0.004943 9 N 0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C 0.000195 0.000469 -0.010268 -0.000521 0.000067 -0.000059 11 C -0.000183 0.035392 0.012451 0.002659 -0.000814 -0.001759 12 C 0.008742 -0.183217 0.173782 -0.023195 -0.001780 -0.014441 13 C 0.010490 -0.077691 0.196777 -0.009418 -0.016583 -0.002286 14 C -0.002362 -0.008460 -0.047909 0.035293 -0.102028 -0.137836 15 C 0.001988 0.063504 -0.068034 0.313554 0.567334 0.510487 16 C -0.003085 0.008253 0.014223 0.001881 -0.009851 -0.055344 17 C -0.000171 0.051402 0.015291 -0.018476 0.011764 -0.005597 18 C -0.000380 -0.054042 -0.034461 0.011563 -0.046203 -0.010782 19 C -0.000000 0.000172 0.000296 0.000049 -0.000010 0.000009 20 C -0.000021 -0.004605 0.007715 -0.002265 -0.002486 0.001884 21 C -0.000014 -0.000385 -0.003041 0.002413 -0.001886 -0.000235 22 C -0.000000 -0.000842 -0.001427 0.000622 -0.000042 0.000072 23 C -0.000000 0.000319 0.004714 0.000735 -0.000265 0.000020 24 C 0.000001 0.003169 0.002819 -0.001065 0.001205 -0.000606 25 C 0.000009 -0.000188 -0.008027 0.007186 0.000582 -0.000539 26 C 0.009268 0.036588 0.074938 0.008042 0.021324 0.024678 27 C -0.000516 0.040570 0.018270 0.030938 -0.016079 0.032730 28 C 0.006383 -0.027045 -0.011360 0.016949 -0.011847 -0.038267 29 C -0.101410 0.016191 0.005651 -0.000518 0.000881 0.012916 30 C 0.335918 0.076406 -0.030721 -0.006277 0.003335 0.023064 31 C 0.039185 0.170545 -0.024064 -0.017001 0.015859 0.054573 32 H -0.000004 0.002031 -0.003622 0.000003 0.000004 -0.000061 33 H -0.003425 -0.045732 0.018939 0.000051 -0.000124 -0.000931 34 H -0.000130 -0.003900 0.019328 0.015578 -0.001975 -0.000034 35 H -0.006406 -0.047597 0.010886 0.005139 -0.029070 -0.032641 36 H -0.000005 0.000935 -0.001271 -0.000926 0.000849 -0.000277 37 H 0.000000 0.000395 -0.001169 0.000397 -0.000257 0.000010 38 H -0.000000 -0.000022 -0.000062 -0.000037 0.000028 -0.000001 39 H 0.000000 0.000027 -0.000485 0.000198 -0.000031 -0.000015 40 H 0.000001 0.000341 -0.001785 -0.006555 0.001642 0.000540 41 H 0.001422 0.001764 -0.002582 -0.004356 0.001287 0.001041 42 H 0.003776 0.000238 -0.000016 -0.000083 0.000080 -0.000165 43 H 0.638312 -0.000161 0.000060 0.000236 0.000133 -0.000431 44 H -0.000161 0.790262 -0.119680 -0.000719 0.000872 0.003838 45 H 0.000060 -0.119680 0.715371 0.001531 -0.002179 -0.000853 46 H 0.000236 -0.000719 0.001531 0.606871 -0.021308 -0.042748 47 H 0.000133 0.000872 -0.002179 -0.021308 0.547130 0.002214 48 H -0.000431 0.003838 -0.000853 -0.042748 0.002214 0.584406 Mulliken charges: 1 1 S -0.673779 2 F -0.299266 3 F -0.317807 4 O -0.430493 5 N 0.635295 6 N -0.444692 7 N -0.422152 8 N 0.013748 9 N -0.311845 10 C 0.285535 11 C 0.212992 12 C -0.619355 13 C -0.343758 14 C -0.186677 15 C -0.518807 16 C 1.111357 17 C 0.577947 18 C -0.325358 19 C -0.680435 20 C 0.727869 21 C -0.183245 22 C -0.352443 23 C 0.964325 24 C -0.460169 25 C -0.009409 26 C 0.364247 27 C -0.135152 28 C -0.118861 29 C 0.085024 30 C -0.215882 31 C 0.280692 32 H 0.023466 33 H 0.017325 34 H 0.416246 35 H 0.145063 36 H 0.047519 37 H 0.045022 38 H 0.087958 39 H 0.098568 40 H 0.003767 41 H 0.082108 42 H 0.099390 43 H 0.089730 44 H 0.190056 45 H 0.167854 46 H 0.115574 47 H 0.082932 48 H 0.077978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.673779 2 F -0.299266 3 F -0.317807 4 O -0.014247 5 N 0.635295 6 N -0.444692 7 N -0.422152 8 N 0.013748 9 N -0.311845 10 C 0.309002 11 C 0.230317 12 C -0.261446 13 C -0.343758 14 C -0.041613 15 C -0.242323 16 C 1.111357 17 C 0.625466 18 C -0.325358 19 C -0.680435 20 C 0.727869 21 C -0.138224 22 C -0.264485 23 C 0.964325 24 C -0.361602 25 C -0.005642 26 C 0.364247 27 C -0.053043 28 C -0.118861 29 C 0.184414 30 C -0.126153 31 C 0.280692 Electronic spatial extent (au): = 100078.8208 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.5120 Y= 0.7663 Z= -2.1244 Tot= 11.7315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.0993 YY= -202.6610 ZZ= -228.4207 XY= -92.3258 XZ= -87.0736 YZ= 7.9219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9610 YY= 7.3993 ZZ= -18.3603 XY= -92.3258 XZ= -87.0736 YZ= 7.9219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.0088 YYY= -5314.2873 ZZZ= -3911.0679 XYY= -951.1433 XXY= -1642.4753 XXZ= -1198.1330 XZZ= -980.6080 YZZ= -1442.7352 YYZ= -1076.9260 XYZ= -533.5724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3700.3878 YYYY= -98643.3323 ZZZZ= -59570.7780 XXXY= -1961.2273 XXXZ= -2532.3743 YYYX= -11123.2319 YYYZ= -26178.9095 ZZZX= -12075.3640 ZZZY= -22883.4649 XXYY= -15655.0467 XXZZ= -10731.0441 YYZZ= -20645.4652 XXYZ= -8210.9869 YYXZ= -4674.9870 ZZXY= -5214.5363 N-N= 3.134437125073D+03 E-N=-1.048091847690D+04 KE= 1.792868284911D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\06-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=n-octanol)\\gaussian input\\0,1\S,0 ,-2.902067,8.102058,6.705072\F,0,-1.702569,11.028469,3.033272\F,0,2.31 8834,9.176361,-0.076738\O,0,1.178286,8.316402,4.488233\N,0,1.080207,11 .285399,4.982138\N,0,2.363781,11.070279,5.335507\N,0,2.163354,13.02139 3,4.213838\N,0,-0.479515,7.32599,6.511639\N,0,3.574658,4.013465,12.030 6\C,0,2.969191,12.138485,4.854035\C,0,0.981869,12.445089,4.312206\C,0, 0.04674,10.313278,5.239721\C,0,0.063704,9.133615,4.23782\C,0,-1.257053 ,8.317691,4.394703\C,0,-1.259686,7.087761,3.486264\C,0,-1.426513,7.894 093,5.823189\C,0,-2.170219,7.374771,8.071371\C,0,-0.876678,7.028124,7. 795301\C,0,2.819458,4.524355,11.314602\C,0,0.069477,6.386037,8.712874\ C,0,-0.207139,6.275962,10.079604\C,0,0.688117,5.664686,10.935349\C,0,1 .889299,5.153226,10.433613\C,0,2.17905,5.260878,9.07084\C,0,1.273957,5 .871882,8.223257\C,0,0.19097,9.630619,2.810352\C,0,1.220315,9.175153,1 .993051\C,0,1.315267,9.632003,0.691718\C,0,0.419271,10.535672,0.152275 \C,0,-0.609692,11.000304,0.959592\C,0,-0.701805,10.541716,2.258277\H,0 ,4.029097,12.288375,4.97602\H,0,0.044318,12.819363,3.936172\H,0,0.9985 55,7.85907,5.327147\H,0,-2.084889,8.972554,4.124022\H,0,-2.727213,7.23 1665,8.98091\H,0,-1.123456,6.681992,10.483722\H,0,0.467951,5.586127,11 .989916\H,0,3.106856,4.86486,8.684385\H,0,1.491715,5.950112,7.168675\H ,0,1.938778,8.470464,2.379791\H,0,0.52907,10.867676,-0.869146\H,0,-1.3 35774,11.712374,0.596525\H,0,-0.907783,10.831033,5.207136\H,0,0.197767 ,9.919858,6.242131\H,0,-0.40792,6.452239,3.720861\H,0,-2.174124,6.5144 81,3.62685\H,0,-1.195176,7.385555,2.441265\\Version=ES64L-G16RevA.03\H F=-1797.9728609\RMSD=3.590e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 1 days 17 hours 26 minutes 12.5 seconds. Elapsed time: 0 days 10 hours 22 minutes 33.9 seconds. File lengths (MBytes): RWF= 5034 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 6 19:24:19 2024.