Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_acetone_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4580.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= 4582. 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 5-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=a cetone) ---------------------------------------------------------------------- 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=19,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=19/2; 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 -2.90243 8.1029 6.70643 F -1.69929 11.03018 3.0333 F 2.32046 9.17156 -0.07497 O 1.17759 8.31562 4.49116 N 1.07982 11.2863 4.98116 N 2.36498 11.07031 5.32842 N 2.15998 13.024 4.21245 N -0.48023 7.32622 6.51174 N 3.57636 4.01456 12.02916 C 2.96858 12.13962 4.847 C 0.9786 12.44741 4.31459 C 0.04687 10.31366 5.24052 C 0.06355 9.13361 4.23902 C -1.25782 8.31882 4.39555 C -1.2617 7.08906 3.48686 C -1.4275 7.89502 5.824 C -2.17043 7.37487 8.07204 C -0.87705 7.02794 7.79543 C 2.82037 4.52492 11.3135 C 0.06921 6.38553 8.7126 C -0.20876 6.27217 10.07888 C 0.68684 5.66115 10.93443 C 1.88966 5.15321 10.43285 C 2.18073 5.26377 9.07052 C 1.27523 5.87453 8.22324 C 0.19224 9.62993 2.81145 C 1.22103 9.17261 1.99444 C 1.31699 9.62908 0.69307 C 0.42267 10.53402 0.15305 C -0.60586 11.00033 0.96 C -0.69906 10.54221 2.25881 H 4.02905 12.28913 4.96487 H 0.03948 12.82285 3.94371 H 0.99377 7.85548 5.32795 H -2.08507 8.97436 4.12494 H -2.72731 7.23212 8.98172 H -1.12645 6.67511 10.48285 H 0.46543 5.58016 11.98854 H 3.10963 4.87029 8.68411 H 1.49404 5.95493 7.16905 H 1.93798 8.46635 2.38114 H 0.53296 10.86562 -0.86845 H -1.33084 11.71323 0.59638 H -0.90761 10.83139 5.20877 H 0.19874 9.9207 6.24296 H -0.4109 6.45219 3.72145 H -2.17692 6.51708 3.6274 H -1.19696 7.38687 2.44188 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902431 8.102900 6.706432 2 9 0 -1.699290 11.030180 3.033299 3 9 0 2.320456 9.171563 -0.074973 4 8 0 1.177588 8.315623 4.491156 5 7 0 1.079817 11.286301 4.981164 6 7 0 2.364976 11.070309 5.328416 7 7 0 2.159976 13.023996 4.212447 8 7 0 -0.480229 7.326216 6.511738 9 7 0 3.576360 4.014558 12.029161 10 6 0 2.968577 12.139624 4.847002 11 6 0 0.978602 12.447412 4.314589 12 6 0 0.046867 10.313655 5.240525 13 6 0 0.063545 9.133613 4.239018 14 6 0 -1.257823 8.318815 4.395545 15 6 0 -1.261703 7.089061 3.486864 16 6 0 -1.427502 7.895024 5.824003 17 6 0 -2.170432 7.374869 8.072042 18 6 0 -0.877053 7.027938 7.795433 19 6 0 2.820367 4.524920 11.313502 20 6 0 0.069208 6.385527 8.712602 21 6 0 -0.208759 6.272170 10.078875 22 6 0 0.686840 5.661155 10.934427 23 6 0 1.889664 5.153210 10.432854 24 6 0 2.180734 5.263775 9.070519 25 6 0 1.275234 5.874528 8.223236 26 6 0 0.192237 9.629928 2.811446 27 6 0 1.221030 9.172609 1.994439 28 6 0 1.316987 9.629084 0.693069 29 6 0 0.422674 10.534025 0.153051 30 6 0 -0.605856 11.000334 0.960002 31 6 0 -0.699055 10.542210 2.258814 32 1 0 4.029046 12.289130 4.964865 33 1 0 0.039477 12.822848 3.943709 34 1 0 0.993771 7.855484 5.327948 35 1 0 -2.085065 8.974362 4.124941 36 1 0 -2.727305 7.232121 8.981722 37 1 0 -1.126451 6.675114 10.482851 38 1 0 0.465431 5.580158 11.988538 39 1 0 3.109635 4.870294 8.684105 40 1 0 1.494044 5.954934 7.169049 41 1 0 1.937979 8.466354 2.381144 42 1 0 0.532963 10.865621 -0.868453 43 1 0 -1.330838 11.713227 0.596379 44 1 0 -0.907614 10.831391 5.208771 45 1 0 0.198742 9.920701 6.242959 46 1 0 -0.410898 6.452189 3.721445 47 1 0 -2.176921 6.517078 3.627402 48 1 0 -1.196960 7.386873 2.441882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848548 0.000000 3 F 8.626010 5.410561 0.000000 4 O 4.647500 4.215518 4.784173 0.000000 5 N 5.382276 3.403412 5.619237 3.012407 0.000000 6 N 6.200808 4.667701 5.727463 3.114352 1.348655 7 N 7.487664 4.501069 5.766191 4.817836 2.185693 8 N 2.551119 5.225418 7.391475 2.794644 4.523127 9 N 9.328490 12.568889 13.216734 9.004154 10.430016 10 C 7.363515 5.129266 5.784054 4.237600 2.076915 11 C 6.297469 3.289583 5.639150 4.140344 1.342664 12 C 3.966696 2.904190 5.893055 2.414998 1.442322 13 C 3.993434 2.856276 4.868840 1.404910 2.493523 14 C 2.844566 3.066286 5.789369 2.437289 3.822759 15 C 3.753062 3.991193 5.464006 2.909157 5.033137 16 C 1.731274 4.206079 7.104552 2.956329 4.300905 17 C 1.711941 6.242772 9.474705 4.991693 5.951214 18 C 2.538429 6.274706 8.761420 4.098528 5.466544 19 C 8.171747 11.458947 12.310100 7.975748 9.425725 20 C 3.975516 7.546845 9.489552 4.772251 6.241999 21 C 4.688370 8.631366 10.858363 6.109031 7.265576 22 C 6.059779 9.846211 11.670414 6.985898 8.199880 23 C 6.749153 10.108055 11.258205 6.768433 8.245701 24 C 6.283956 9.206196 9.946374 5.593804 7.362449 25 C 4.971843 7.897087 8.990172 4.460594 6.311617 26 C 5.203816 2.363853 3.615360 2.349413 2.870374 27 C 6.352172 3.613595 2.343332 2.640058 3.661716 28 C 7.502883 4.066654 1.343936 4.021203 4.603301 29 C 7.740381 3.611749 2.347312 4.930553 4.930358 30 C 6.833069 2.344152 3.602621 4.780941 4.369555 31 C 5.530498 1.355880 4.054958 3.669173 3.336053 32 H 8.282690 6.174928 6.167534 4.913651 3.115106 33 H 6.210102 2.658160 5.889359 4.680820 2.125934 34 H 4.140268 4.753597 5.716967 0.972490 3.449372 35 H 2.844579 2.359426 6.089892 3.348575 4.011815 36 H 2.442513 7.132027 10.548225 6.048748 6.850914 37 H 4.410671 8.648154 11.383368 6.625728 7.509942 38 H 6.753323 10.704441 12.722720 8.012532 9.057639 39 H 7.106748 9.643732 9.790054 5.760548 7.680956 40 H 4.914953 7.284225 7.969035 3.583868 5.777707 41 H 6.501522 4.497581 2.583819 2.247902 3.930477 42 H 8.764328 4.498189 2.587388 5.970213 5.890165 43 H 7.268914 2.557516 4.499191 5.745015 5.021938 44 H 3.696883 2.323563 6.410415 3.345464 2.051495 45 H 3.624428 3.890422 6.706649 2.569675 2.057494 46 H 4.224066 4.805362 5.409998 2.566735 5.213230 47 H 3.538590 4.577027 6.401583 3.903020 5.931653 48 H 4.648410 3.725023 4.678877 3.271174 5.180464 6 7 8 9 10 6 N 0.000000 7 N 2.259271 0.000000 8 N 4.849090 6.687460 0.000000 9 N 9.805665 12.011542 7.606901 0.000000 10 C 1.318912 1.355953 6.150976 10.861377 0.000000 11 C 2.201429 1.318532 5.760408 11.720751 2.082834 12 C 2.440057 3.587217 3.289165 9.910677 3.467768 13 C 3.199088 4.419367 2.954256 9.961472 4.224329 14 C 4.643882 5.818385 2.463367 10.008399 5.715317 15 C 5.691612 6.888963 3.133178 10.287384 6.727067 16 C 4.971009 6.463240 1.301479 8.865700 6.188430 17 C 6.461709 8.097008 2.300805 7.744424 7.714479 18 C 5.739137 7.616695 1.376340 6.843815 7.043540 19 C 8.880921 11.094836 6.465147 1.159380 9.991061 20 C 6.218557 8.288062 2.455724 5.377841 7.513910 21 C 7.225864 9.252731 3.729501 4.819497 8.479090 22 C 7.968842 10.078024 4.867716 3.501293 9.177888 23 C 7.829002 10.035726 5.070848 2.586439 9.009760 24 C 6.910363 9.155453 4.228681 3.501696 8.107780 25 C 6.046789 8.245246 2.849258 4.820761 7.315586 26 C 3.623621 4.165873 4.410381 11.311540 4.260296 27 C 4.003159 4.542506 5.168118 11.526002 4.471489 28 C 4.966070 4.962064 6.510768 12.850473 5.126960 29 C 5.553786 5.069208 7.179009 13.910110 5.576087 30 C 5.283349 4.724768 6.658581 13.741116 5.402159 31 C 4.369168 4.260282 5.336466 12.503963 4.764659 32 H 2.094474 2.144664 6.881634 10.889341 1.077422 33 H 3.224399 2.146904 6.089157 12.468763 3.140439 34 H 3.495040 5.414600 1.963201 8.144245 4.741838 35 H 5.064011 5.867501 3.314918 10.914581 6.006626 36 H 7.349126 8.954179 3.340513 7.705569 8.580359 37 H 7.620761 9.509304 4.075693 5.620148 8.853978 38 H 8.837831 10.897238 5.825661 3.482906 10.014683 39 H 7.089101 9.347750 4.861878 3.484181 8.221096 40 H 5.505771 7.691333 2.492032 5.632210 6.768792 41 H 3.955922 4.916813 4.920310 10.751140 4.542631 42 H 6.465242 5.755111 8.247494 14.918035 6.342060 43 H 6.038589 5.194213 7.413560 14.630742 6.060906 44 H 3.283480 3.900037 3.763859 10.634517 4.106971 45 H 2.617357 4.195218 2.695291 8.931459 3.813699 46 H 5.622710 7.073834 2.924802 9.531968 6.710786 47 H 6.652382 7.841616 3.442799 10.485819 7.718588 48 H 5.881086 6.795666 4.132930 11.228224 6.762022 11 12 13 14 15 11 C 0.000000 12 C 2.505675 0.000000 13 C 3.438649 1.547835 0.000000 14 C 4.696112 2.528951 1.560260 0.000000 15 C 5.866517 3.896882 2.549943 1.529056 0.000000 16 C 5.365809 2.892056 2.503897 1.499627 2.477758 17 C 7.054471 4.644391 4.772411 3.903911 4.683090 18 C 6.703016 4.263463 4.238712 3.656581 4.326137 19 C 10.730459 8.836448 8.881917 8.881633 9.192082 20 C 7.544267 5.242710 5.250235 4.912799 5.438255 21 C 8.530559 6.309404 6.508912 6.131030 6.725371 22 C 9.484760 7.380775 7.568022 7.321328 7.829555 23 C 9.563921 7.548932 7.585639 7.508451 7.869270 24 C 8.698772 6.687565 6.542288 6.558378 6.808762 25 C 7.652994 5.487376 5.288083 5.200205 5.508571 26 C 3.288773 2.527655 1.516856 2.516160 3.004353 27 C 4.020722 3.635618 2.525753 3.555135 3.568258 28 C 4.601400 4.770870 3.793463 4.696252 4.572379 29 C 4.613947 5.106093 4.334196 5.072473 5.081261 30 C 3.982185 4.384114 3.832061 4.406650 4.702470 31 C 3.266579 3.082083 2.546942 3.133900 3.707953 32 H 3.122999 4.453789 5.119506 6.636152 7.564207 33 H 1.077246 2.824506 3.701114 4.708870 5.897295 34 H 4.702439 2.635692 1.919558 2.480671 3.010674 35 H 4.635094 2.753791 2.157522 1.089632 2.153933 36 H 7.919289 5.584661 5.822178 4.936932 5.688754 37 H 8.706212 6.488269 6.815112 6.306687 7.009528 38 H 10.310772 8.253294 8.534847 8.253689 8.805580 39 H 9.002593 7.132249 6.871197 7.025577 7.144427 40 H 7.110970 4.981162 4.553615 4.566512 4.736969 41 H 4.528514 3.894212 2.722211 3.780573 3.654794 42 H 5.437332 6.153094 5.413545 6.115784 6.037551 43 H 4.438201 5.042317 4.676273 5.095196 5.453677 44 H 2.639867 1.086321 2.183122 2.664023 4.134656 45 H 3.272776 1.087360 2.157212 2.846148 4.212736 46 H 6.182655 4.174694 2.771825 2.157773 1.088349 47 H 6.752660 4.686299 3.498574 2.163571 1.088366 48 H 5.818003 4.236220 2.805293 2.165414 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424084 0.000000 18 C 2.222919 1.367371 0.000000 19 C 7.715996 6.598284 5.684437 0.000000 20 C 3.586464 2.530830 1.466049 4.218461 0.000000 21 C 4.714120 3.015209 2.496379 3.708476 1.398863 22 C 5.964650 4.392501 3.763926 2.446766 2.417166 23 C 6.305763 5.195535 4.257384 1.427059 2.791403 24 C 5.521114 4.938251 3.753422 2.446632 2.417638 25 C 4.140472 3.761183 2.479054 3.709262 1.398248 26 C 3.835224 6.192041 5.723099 10.259295 6.735348 27 C 4.828303 7.188264 6.530934 10.535835 7.363982 28 C 6.071710 8.467161 7.875490 11.878815 8.740167 29 C 6.522819 8.911503 8.508110 12.900153 9.518450 30 C 5.828941 8.134679 7.910537 12.683255 9.047373 31 C 4.499867 6.781638 6.560178 11.427226 7.714896 32 H 7.058343 8.499296 7.730593 10.101933 8.036067 33 H 5.474576 7.183823 7.018318 11.441276 8.011387 34 H 2.471881 4.215830 3.205198 7.089144 3.804139 35 H 2.117586 4.259727 4.326704 9.774262 5.691185 36 H 3.478522 1.076105 2.207352 6.598697 2.934217 37 H 4.825316 2.718741 2.721929 4.570633 2.155746 38 H 6.851517 5.050515 4.634702 2.667382 3.396670 39 H 6.157498 5.875936 4.619399 2.667712 3.397196 40 H 3.756132 4.032369 2.676900 4.580454 2.144324 41 H 4.848315 7.103288 6.269607 9.803088 6.921669 42 H 7.580029 9.971266 9.580129 13.922526 10.586922 43 H 6.474262 8.683997 8.601409 13.555847 9.809057 44 H 3.044839 4.662679 4.599784 9.536098 5.744277 45 H 2.631266 3.929350 3.454792 7.854793 4.314322 46 H 2.745179 4.782781 4.140793 8.473179 5.014638 47 H 2.699152 4.526662 4.395807 9.381776 5.560725 48 H 3.427843 5.713711 5.375098 10.150632 6.475168 21 22 23 24 25 21 C 0.000000 22 C 1.381089 0.000000 23 C 2.404319 1.398703 0.000000 24 C 2.782682 2.421525 1.397463 0.000000 25 C 2.409097 2.782497 2.404212 1.382331 0.000000 26 C 8.015663 9.054204 9.000451 7.886280 6.675581 27 C 8.707178 9.619722 9.370672 8.140695 7.048276 28 C 10.084152 11.001225 10.734282 9.485971 8.414383 29 C 10.820541 11.834387 11.695280 10.506548 9.357652 30 C 10.279449 11.387144 11.408392 10.317639 9.086636 31 C 8.923395 10.050456 10.127078 9.085944 7.826839 32 H 8.961914 9.525548 9.241061 8.344355 7.703738 33 H 8.978489 10.028911 10.215456 9.381298 8.253520 34 H 5.150172 6.028424 5.845081 4.704538 3.519389 35 H 6.802330 8.064112 8.377914 7.511607 6.139756 36 H 2.910039 4.235254 5.267263 5.288773 4.294028 37 H 1.080611 2.126043 3.378704 3.863163 3.393360 38 H 2.140146 1.080154 2.151947 3.399588 3.862633 39 H 3.862949 3.399904 2.150929 1.080278 2.141475 40 H 3.386335 3.862118 3.384036 2.136547 1.079654 41 H 8.287218 9.088077 8.706853 7.420457 6.425483 42 H 11.895122 12.900315 12.735455 11.527315 10.398114 43 H 10.990082 12.147997 12.254048 11.213279 9.952435 44 H 6.707668 7.877611 8.207164 7.446431 6.198574 45 H 5.309622 6.355458 6.568364 5.797443 4.631614 46 H 6.363190 7.338792 7.212693 6.061475 4.841782 47 H 6.749455 7.894704 8.044341 7.084310 5.783765 48 H 7.780923 8.868491 8.852804 7.736614 6.467069 26 27 28 29 30 26 C 0.000000 27 C 1.391063 0.000000 28 C 2.398455 1.382440 0.000000 29 C 2.817367 2.425188 1.382148 0.000000 30 C 2.437788 2.783550 2.376743 1.387980 0.000000 31 C 1.389986 2.373274 2.711048 2.385913 1.380390 32 H 5.140980 5.140145 5.716586 6.264173 6.259572 33 H 3.391179 4.303483 4.732739 4.444619 3.555351 34 H 3.181806 3.591483 4.973151 5.854937 5.614966 35 H 2.709454 3.938097 4.876511 4.949466 4.038497 36 H 7.235020 8.256934 9.529087 9.938328 9.113066 37 H 8.325882 9.154304 10.513618 11.135338 10.472020 38 H 10.034654 10.647002 12.029404 12.830486 12.335095 39 H 8.102682 8.174862 9.471870 10.586618 10.537743 40 H 5.847135 6.099554 7.447754 8.446309 8.271512 41 H 2.141653 1.078125 2.141768 3.396441 3.861579 42 H 3.896754 3.396451 2.140577 1.079625 2.158310 43 H 3.400943 3.862815 3.371050 2.159134 1.079832 44 H 2.898336 4.196977 5.175515 5.236258 4.262820 45 H 3.443817 4.433355 5.668932 6.124809 5.451846 46 H 3.360044 3.611983 4.716917 5.485405 5.324397 47 H 3.996064 4.611343 5.522887 5.913110 5.448197 48 H 2.664159 3.039035 3.795496 4.215036 3.949997 31 32 33 34 35 31 C 0.000000 32 H 5.720960 0.000000 33 H 2.930121 4.152623 0.000000 34 H 4.416304 5.385345 5.244187 0.000000 35 H 2.803855 7.005392 4.399701 3.489749 0.000000 36 H 7.763245 9.346484 8.018284 5.252147 5.199634 37 H 9.097905 9.409808 9.050657 5.697512 6.828507 38 H 10.983875 10.346093 10.833156 7.058308 8.936543 39 H 9.378759 8.349682 9.753991 4.965081 8.038299 40 H 7.068465 7.169847 7.725725 2.692957 5.585120 41 H 3.358287 5.065747 5.002495 3.154100 4.414044 42 H 3.376724 6.948135 5.218349 6.904249 5.946841 43 H 2.129347 6.938565 3.783337 6.532514 4.530010 44 H 2.971425 5.153165 2.542295 3.533481 2.451456 45 H 4.131068 4.681261 3.705992 2.394669 3.255354 46 H 4.353228 7.438352 6.390425 2.554052 3.054014 47 H 4.500979 8.580176 6.691428 3.838812 2.508830 48 H 3.199621 7.596625 5.773568 3.653529 2.478213 36 37 38 39 40 36 H 0.000000 37 H 2.264151 0.000000 38 H 4.686522 2.449512 0.000000 39 H 6.303703 4.943408 4.291270 0.000000 40 H 4.768310 4.285666 4.942264 2.466166 0.000000 41 H 8.176542 8.845164 10.139060 7.350629 5.424790 42 H 10.993526 12.213358 13.901183 11.568688 9.467838 43 H 9.609600 11.098049 13.062251 11.487160 9.183566 44 H 5.522787 6.718515 8.684811 7.984417 5.778450 45 H 4.826079 5.501514 7.205770 6.319739 4.273495 46 H 5.800392 6.802817 8.359020 6.286854 3.970144 47 H 5.429821 6.937265 8.818642 7.498654 5.131789 48 H 6.718289 8.072717 9.857302 7.990324 5.624772 41 42 43 44 45 41 H 0.000000 42 H 4.276732 0.000000 43 H 4.940925 2.517523 0.000000 44 H 4.656852 6.245725 4.714967 0.000000 45 H 4.478134 7.181696 6.118548 1.767180 0.000000 46 H 3.372016 6.437113 6.187960 4.651481 4.331313 47 H 4.720724 6.816598 6.074777 4.767092 4.906074 48 H 3.316144 5.104179 4.705438 4.427652 4.776657 46 47 48 46 H 0.000000 47 H 1.769715 0.000000 48 H 1.768844 1.767010 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): 0.2389276 0.0704097 0.0657387 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 3134.5971905384 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 = 3134.5573399295 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 627. Error on total polarization charges = 0.02150 SCF Done: E(RPW6B95D3) = -1797.97437065 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 0.12182510D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 15. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 627. 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 3 New state 3 was old state 2 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 9 New state 8 was old state 13 New state 9 was old state 8 New state 10 was old state 19 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 8 was old state 6 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 146 NMult 134 NNew 12 Iteration 8 Dimension 148 NMult 146 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 -1.7508 1.2124 -1.5985 7.0906 0.7284 2 -0.1452 -0.2262 0.7003 0.5627 0.0640 3 -0.2187 0.2876 -0.4728 0.3541 0.0425 4 -0.0054 -0.4005 0.6390 0.5687 0.0688 5 -0.3305 0.4381 -0.7414 0.8508 0.1074 6 0.0324 0.1194 -0.3029 0.1070 0.0135 7 -0.3132 0.1287 0.0755 0.1203 0.0159 8 -0.2785 -0.0006 0.1674 0.1056 0.0141 9 0.6803 -0.4483 0.1333 0.6816 0.0910 10 0.0908 0.1097 -0.5988 0.3788 0.0510 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2726 -0.1886 0.2488 0.1718 0.7433 2 0.0258 0.0392 -0.1209 0.0168 0.0657 3 0.0397 -0.0524 0.0865 0.0118 0.0436 4 0.0024 0.0737 -0.1185 0.0195 0.0715 5 0.0633 -0.0841 0.1428 0.0315 0.1107 6 -0.0059 -0.0236 0.0595 0.0041 0.0145 7 0.0626 -0.0262 -0.0153 0.0048 0.0163 8 0.0556 -0.0012 -0.0341 0.0043 0.0142 9 -0.1380 0.0903 -0.0271 0.0279 0.0929 10 -0.0194 -0.0245 0.1217 0.0158 0.0521 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0692 4.4484 -3.2141 2 -2.3439 -0.3141 -0.5518 3 1.8847 0.8110 -0.4563 4 -2.9409 -0.9636 -0.3636 5 3.0275 1.0490 -0.8341 6 0.9392 -0.6624 -0.1858 7 0.5472 1.0789 -0.3723 8 -0.5310 0.7902 -0.8912 9 -2.1084 -2.9808 1.4715 10 1.6862 -0.2828 0.2531 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0021 -4.6150 8.1822 3.0509 4.9311 -0.1425 2 -0.2722 1.1879 -2.9850 0.5163 0.2774 -1.2193 3 0.1839 -1.4127 2.1928 0.3311 0.7804 0.4665 4 -0.7685 2.1742 -1.6815 0.5072 -0.1554 -1.0746 5 0.2056 -2.3716 3.3710 0.6641 1.1322 1.0358 6 -0.0505 -1.1493 -0.3480 0.3118 -0.5743 1.7265 7 0.2421 -0.5778 -0.4692 0.7596 1.0463 -0.7299 8 0.1315 0.0949 -0.6414 0.6804 0.6351 -0.6864 9 -0.4193 2.1838 -0.4654 -1.3628 -2.4795 1.0397 10 0.0531 -0.6413 3.4783 -0.4021 -0.0422 1.2022 <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 1 115.7559 131.3425 -173.7007 24.4659 89.73 2 -39.1056 77.3433 -63.0500 -8.2708 91.09 3 -24.3793 49.3312 -53.1317 -9.3933 91.80 4 -149.1447 182.5005 -169.2218 -45.2887 94.60 5 -32.2504 80.7535 -107.0272 -19.5080 91.53 6 17.8307 -84.1241 63.0020 -1.0971 90.68 7 -12.0962 10.4603 43.2020 13.8554 82.41 8 12.4095 -25.1081 12.3713 -0.1091 90.00 9 -85.1211 124.7215 -103.7698 -21.3898 91.58 10 -21.4117 41.5050 -2.4809 5.8708 88.67 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 7514.2958 -3814.0713 -3633.2464 22.3260 2 -240.6017 -50.2431 273.2805 -5.8548 3 291.4917 -164.9125 -152.5584 -8.6597 4 -11.2173 -272.9140 164.3088 -39.9408 5 707.5449 -324.9911 -437.2984 -18.2482 6 -21.4939 55.9110 -39.7898 -1.7909 7 121.1822 -98.1934 19.8742 14.2877 8 -104.5860 0.3238 105.4907 0.4095 9 1014.3929 -944.9026 -138.7518 -23.0872 10 -108.3077 21.9436 107.1531 6.9296 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4773 -0.2287 -0.3977 1.1037 0.7358 2 -0.0037 -0.0089 -0.0847 0.0973 0.0649 3 -0.0087 -0.0151 -0.0409 0.0646 0.0431 4 -0.0000 -0.0295 -0.0757 0.1052 0.0701 5 -0.0209 -0.0368 -0.1059 0.1636 0.1091 6 -0.0002 -0.0028 -0.0180 0.0210 0.0140 7 -0.0196 -0.0034 -0.0012 0.0241 0.0161 8 -0.0155 0.0000 -0.0057 0.0212 0.0141 9 -0.0939 -0.0405 -0.0036 0.1380 0.0920 10 -0.0018 -0.0027 -0.0729 0.0773 0.0515 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1930 eV 295.69 nm f=0.7284 =0.000 113 -> 114 0.69897 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82027974 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 4.6428 eV 267.05 nm f=0.0640 =0.000 109 -> 114 0.38380 113 -> 115 0.52532 113 -> 116 -0.16094 113 -> 117 -0.17462 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9036 eV 252.84 nm f=0.0425 =0.000 112 -> 114 0.68408 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9381 eV 251.07 nm f=0.0688 =0.000 109 -> 114 -0.39093 113 -> 115 0.42744 113 -> 117 0.33013 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1540 eV 240.56 nm f=0.1074 =0.000 108 -> 114 0.10966 111 -> 114 0.62030 112 -> 114 -0.12691 112 -> 115 0.12733 112 -> 116 0.18830 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1675 eV 239.93 nm f=0.0135 =0.000 110 -> 118 0.21615 111 -> 114 -0.25932 112 -> 115 0.27626 112 -> 116 0.48743 113 -> 116 -0.14909 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3900 eV 230.03 nm f=0.0159 =0.000 103 -> 114 -0.11825 105 -> 114 0.10426 106 -> 114 0.33580 106 -> 115 0.14447 107 -> 114 0.42002 107 -> 115 0.17607 109 -> 114 0.15102 110 -> 114 0.13354 113 -> 117 0.13950 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4325 eV 228.23 nm f=0.0141 =0.000 112 -> 116 0.10525 113 -> 116 0.56685 113 -> 117 -0.12106 113 -> 119 -0.13499 113 -> 120 0.24032 113 -> 122 0.12317 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4497 eV 227.51 nm f=0.0910 =0.000 106 -> 114 0.13123 108 -> 114 -0.22720 109 -> 114 -0.21840 110 -> 114 0.44406 111 -> 114 0.10390 113 -> 116 -0.14734 113 -> 117 -0.30202 113 -> 120 0.10282 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4973 eV 225.54 nm f=0.0510 =0.000 107 -> 114 0.15411 108 -> 114 0.14041 109 -> 114 -0.11184 110 -> 114 -0.27591 113 -> 116 -0.25708 113 -> 119 -0.26688 113 -> 120 0.37415 113 -> 122 0.16078 113 -> 123 0.10055 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27838 -24.90085 -24.89295 -19.30172 -14.55741 Alpha occ. eigenvalues -- -14.49372 -14.48350 -14.47261 -14.46247 -10.39613 Alpha occ. eigenvalues -- -10.39282 -10.38924 -10.38189 -10.36637 -10.35424 Alpha occ. eigenvalues -- -10.35040 -10.34944 -10.34838 -10.34623 -10.34096 Alpha occ. eigenvalues -- -10.33652 -10.33256 -10.33185 -10.32634 -10.32589 Alpha occ. eigenvalues -- -10.32092 -10.31895 -10.31889 -10.31628 -10.31622 Alpha occ. eigenvalues -- -10.29066 -8.09204 -6.02770 -6.02429 -6.02193 Alpha occ. eigenvalues -- -1.28539 -1.27992 -1.12528 -1.08286 -1.02057 Alpha occ. eigenvalues -- -0.95392 -0.94703 -0.91812 -0.91719 -0.88499 Alpha occ. eigenvalues -- -0.86210 -0.84553 -0.83587 -0.81239 -0.80076 Alpha occ. eigenvalues -- -0.79393 -0.77615 -0.76413 -0.70783 -0.69304 Alpha occ. eigenvalues -- -0.67706 -0.66968 -0.66102 -0.65964 -0.63986 Alpha occ. eigenvalues -- -0.62845 -0.62142 -0.59355 -0.59143 -0.57902 Alpha occ. eigenvalues -- -0.57324 -0.56754 -0.55466 -0.54954 -0.53097 Alpha occ. eigenvalues -- -0.52114 -0.51685 -0.50867 -0.50649 -0.50032 Alpha occ. eigenvalues -- -0.49079 -0.48668 -0.47966 -0.47754 -0.47051 Alpha occ. eigenvalues -- -0.46283 -0.46180 -0.46047 -0.45574 -0.44918 Alpha occ. eigenvalues -- -0.44363 -0.43445 -0.43387 -0.43074 -0.42015 Alpha occ. eigenvalues -- -0.41118 -0.40708 -0.40327 -0.39716 -0.39295 Alpha occ. eigenvalues -- -0.38879 -0.38722 -0.38122 -0.37638 -0.36946 Alpha occ. eigenvalues -- -0.36513 -0.36384 -0.33133 -0.32412 -0.31694 Alpha occ. eigenvalues -- -0.31497 -0.31316 -0.30916 -0.29594 -0.29319 Alpha occ. eigenvalues -- -0.28480 -0.27073 -0.25397 Alpha virt. eigenvalues -- -0.07243 -0.04196 -0.03148 -0.02296 -0.01441 Alpha virt. eigenvalues -- -0.00865 -0.00539 -0.00255 0.00405 0.00660 Alpha virt. eigenvalues -- 0.00972 0.01262 0.01667 0.01927 0.02449 Alpha virt. eigenvalues -- 0.02500 0.02713 0.02816 0.02861 0.03181 Alpha virt. eigenvalues -- 0.03420 0.03850 0.04505 0.04709 0.04976 Alpha virt. eigenvalues -- 0.05285 0.05600 0.05648 0.05799 0.06379 Alpha virt. eigenvalues -- 0.06586 0.06878 0.07009 0.07764 0.07926 Alpha virt. eigenvalues -- 0.08095 0.08330 0.08753 0.08963 0.09370 Alpha virt. eigenvalues -- 0.09438 0.09699 0.10198 0.10526 0.10836 Alpha virt. eigenvalues -- 0.10903 0.11058 0.11188 0.11314 0.11668 Alpha virt. eigenvalues -- 0.11891 0.12163 0.12315 0.12359 0.12580 Alpha virt. eigenvalues -- 0.12713 0.12907 0.13194 0.13269 0.13491 Alpha virt. eigenvalues -- 0.13692 0.13787 0.13958 0.14188 0.14452 Alpha virt. eigenvalues -- 0.14586 0.14663 0.14917 0.15123 0.15207 Alpha virt. eigenvalues -- 0.15406 0.15663 0.15995 0.16047 0.16390 Alpha virt. eigenvalues -- 0.16510 0.16596 0.17035 0.17306 0.17459 Alpha virt. eigenvalues -- 0.17646 0.17854 0.18006 0.18150 0.18314 Alpha virt. eigenvalues -- 0.18365 0.18592 0.18857 0.19130 0.19378 Alpha virt. eigenvalues -- 0.19501 0.19713 0.20012 0.20387 0.20718 Alpha virt. eigenvalues -- 0.20851 0.21051 0.21153 0.21512 0.21859 Alpha virt. eigenvalues -- 0.21960 0.22553 0.22805 0.22927 0.23262 Alpha virt. eigenvalues -- 0.23319 0.23595 0.23772 0.24215 0.24373 Alpha virt. eigenvalues -- 0.24529 0.24684 0.24890 0.25152 0.25354 Alpha virt. eigenvalues -- 0.25460 0.25899 0.26235 0.26300 0.26559 Alpha virt. eigenvalues -- 0.26684 0.26797 0.26853 0.27136 0.27273 Alpha virt. eigenvalues -- 0.27356 0.27646 0.27836 0.28161 0.28337 Alpha virt. eigenvalues -- 0.28592 0.28720 0.29037 0.29238 0.29347 Alpha virt. eigenvalues -- 0.29548 0.29768 0.30041 0.30289 0.30846 Alpha virt. eigenvalues -- 0.30955 0.31212 0.31432 0.31611 0.31682 Alpha virt. eigenvalues -- 0.31922 0.32175 0.32398 0.32743 0.33123 Alpha virt. eigenvalues -- 0.33344 0.33477 0.33846 0.34209 0.34527 Alpha virt. eigenvalues -- 0.34689 0.34859 0.35319 0.35717 0.35925 Alpha virt. eigenvalues -- 0.36182 0.36329 0.36832 0.36946 0.37429 Alpha virt. eigenvalues -- 0.37828 0.38288 0.38498 0.38780 0.38886 Alpha virt. eigenvalues -- 0.39219 0.39404 0.39707 0.40138 0.40693 Alpha virt. eigenvalues -- 0.40820 0.41424 0.41578 0.41774 0.41885 Alpha virt. eigenvalues -- 0.42158 0.42409 0.42567 0.43113 0.43385 Alpha virt. eigenvalues -- 0.43821 0.44558 0.44818 0.44995 0.45374 Alpha virt. eigenvalues -- 0.45465 0.45932 0.46070 0.46556 0.46831 Alpha virt. eigenvalues -- 0.46970 0.47352 0.47657 0.48110 0.48542 Alpha virt. eigenvalues -- 0.49025 0.49226 0.49288 0.49370 0.49700 Alpha virt. eigenvalues -- 0.50327 0.50482 0.50793 0.51259 0.51600 Alpha virt. eigenvalues -- 0.51933 0.52032 0.52192 0.52743 0.53423 Alpha virt. eigenvalues -- 0.53658 0.53741 0.54479 0.54896 0.55136 Alpha virt. eigenvalues -- 0.55852 0.56184 0.56473 0.56643 0.56885 Alpha virt. eigenvalues -- 0.56934 0.57783 0.58460 0.58711 0.58850 Alpha virt. eigenvalues -- 0.59545 0.59626 0.60012 0.60371 0.60663 Alpha virt. eigenvalues -- 0.60976 0.61338 0.61743 0.61866 0.62014 Alpha virt. eigenvalues -- 0.62698 0.62856 0.63189 0.63451 0.63614 Alpha virt. eigenvalues -- 0.64007 0.64328 0.64724 0.64905 0.65430 Alpha virt. eigenvalues -- 0.66015 0.66394 0.66526 0.66821 0.66929 Alpha virt. eigenvalues -- 0.67227 0.67804 0.68075 0.68507 0.68727 Alpha virt. eigenvalues -- 0.69173 0.69745 0.69797 0.70228 0.70378 Alpha virt. eigenvalues -- 0.70906 0.71047 0.71172 0.72031 0.72172 Alpha virt. eigenvalues -- 0.72234 0.72616 0.73036 0.73623 0.73793 Alpha virt. eigenvalues -- 0.74257 0.74350 0.74767 0.74885 0.75218 Alpha virt. eigenvalues -- 0.75511 0.75839 0.76214 0.76639 0.77120 Alpha virt. eigenvalues -- 0.77339 0.77614 0.77647 0.78230 0.78421 Alpha virt. eigenvalues -- 0.78567 0.78831 0.79378 0.79707 0.80057 Alpha virt. eigenvalues -- 0.80556 0.80762 0.81428 0.81516 0.81847 Alpha virt. eigenvalues -- 0.82133 0.82497 0.83009 0.83423 0.83650 Alpha virt. eigenvalues -- 0.83776 0.84033 0.84257 0.84837 0.85103 Alpha virt. eigenvalues -- 0.85399 0.85666 0.85951 0.86677 0.87745 Alpha virt. eigenvalues -- 0.87787 0.88069 0.88323 0.88581 0.88986 Alpha virt. eigenvalues -- 0.89216 0.89551 0.89733 0.89912 0.90038 Alpha virt. eigenvalues -- 0.90399 0.90558 0.91029 0.91196 0.91550 Alpha virt. eigenvalues -- 0.92238 0.92246 0.92339 0.93168 0.93522 Alpha virt. eigenvalues -- 0.93866 0.94299 0.94376 0.94822 0.95057 Alpha virt. eigenvalues -- 0.95651 0.95926 0.96188 0.96763 0.96829 Alpha virt. eigenvalues -- 0.97078 0.97920 0.97992 0.98236 0.98887 Alpha virt. eigenvalues -- 0.99102 1.00061 1.00231 1.00566 1.00820 Alpha virt. eigenvalues -- 1.00948 1.01816 1.01870 1.02442 1.02851 Alpha virt. eigenvalues -- 1.03465 1.03926 1.04240 1.04319 1.04867 Alpha virt. eigenvalues -- 1.05182 1.05633 1.05798 1.06386 1.06704 Alpha virt. eigenvalues -- 1.07491 1.07762 1.08189 1.08939 1.09213 Alpha virt. eigenvalues -- 1.10304 1.10568 1.10865 1.11186 1.11539 Alpha virt. eigenvalues -- 1.12177 1.12504 1.13343 1.13525 1.13880 Alpha virt. eigenvalues -- 1.14139 1.14569 1.15402 1.16127 1.16872 Alpha virt. eigenvalues -- 1.17179 1.17934 1.18269 1.18698 1.19357 Alpha virt. eigenvalues -- 1.19504 1.20637 1.20893 1.21058 1.21611 Alpha virt. eigenvalues -- 1.21710 1.22362 1.22568 1.23042 1.23489 Alpha virt. eigenvalues -- 1.24534 1.24629 1.25284 1.25563 1.26494 Alpha virt. eigenvalues -- 1.27636 1.27695 1.28312 1.28576 1.28995 Alpha virt. eigenvalues -- 1.29865 1.30280 1.31106 1.31428 1.32014 Alpha virt. eigenvalues -- 1.32499 1.33369 1.33697 1.34286 1.35028 Alpha virt. eigenvalues -- 1.35572 1.35642 1.35922 1.36053 1.36972 Alpha virt. eigenvalues -- 1.37679 1.38428 1.38952 1.39947 1.40715 Alpha virt. eigenvalues -- 1.41371 1.41682 1.42118 1.42555 1.43343 Alpha virt. eigenvalues -- 1.43719 1.44054 1.44427 1.45092 1.45200 Alpha virt. eigenvalues -- 1.45394 1.45732 1.46515 1.47499 1.47704 Alpha virt. eigenvalues -- 1.47774 1.48798 1.49522 1.50588 1.51576 Alpha virt. eigenvalues -- 1.51966 1.52532 1.52663 1.53218 1.53964 Alpha virt. eigenvalues -- 1.54454 1.54825 1.54987 1.55870 1.56848 Alpha virt. eigenvalues -- 1.56867 1.58367 1.58482 1.59719 1.60751 Alpha virt. eigenvalues -- 1.61714 1.61976 1.62534 1.63577 1.64456 Alpha virt. eigenvalues -- 1.65318 1.66012 1.66731 1.67749 1.68152 Alpha virt. eigenvalues -- 1.69141 1.69842 1.70636 1.70883 1.71959 Alpha virt. eigenvalues -- 1.72431 1.72949 1.74093 1.74695 1.75214 Alpha virt. eigenvalues -- 1.76323 1.76893 1.77610 1.78307 1.78979 Alpha virt. eigenvalues -- 1.79621 1.80513 1.80884 1.81590 1.82869 Alpha virt. eigenvalues -- 1.83328 1.84868 1.85282 1.86315 1.88551 Alpha virt. eigenvalues -- 1.88948 1.89089 1.89637 1.90166 1.90783 Alpha virt. eigenvalues -- 1.91677 1.92760 1.93706 1.95157 1.96424 Alpha virt. eigenvalues -- 1.96778 1.98119 1.99399 2.00078 2.00923 Alpha virt. eigenvalues -- 2.01169 2.02165 2.03268 2.03743 2.05125 Alpha virt. eigenvalues -- 2.05475 2.05616 2.06274 2.06931 2.08490 Alpha virt. eigenvalues -- 2.09160 2.09545 2.10417 2.11026 2.11598 Alpha virt. eigenvalues -- 2.12538 2.14345 2.15306 2.16143 2.16568 Alpha virt. eigenvalues -- 2.17445 2.18023 2.19505 2.20070 2.21010 Alpha virt. eigenvalues -- 2.22510 2.24277 2.25915 2.26514 2.28286 Alpha virt. eigenvalues -- 2.28677 2.29343 2.30628 2.31394 2.31827 Alpha virt. eigenvalues -- 2.32296 2.35381 2.35924 2.37104 2.37703 Alpha virt. eigenvalues -- 2.39685 2.40307 2.41132 2.42334 2.43482 Alpha virt. eigenvalues -- 2.44311 2.44610 2.46553 2.46960 2.47488 Alpha virt. eigenvalues -- 2.48680 2.50174 2.51794 2.52355 2.54197 Alpha virt. eigenvalues -- 2.54471 2.55578 2.55690 2.56745 2.57461 Alpha virt. eigenvalues -- 2.58428 2.58800 2.60910 2.61655 2.63096 Alpha virt. eigenvalues -- 2.64668 2.65156 2.66849 2.67455 2.69420 Alpha virt. eigenvalues -- 2.69634 2.71840 2.72983 2.75521 2.76545 Alpha virt. eigenvalues -- 2.77943 2.78308 2.79994 2.81925 2.83835 Alpha virt. eigenvalues -- 2.84660 2.86034 2.87688 2.88885 2.89510 Alpha virt. eigenvalues -- 2.89596 2.89864 2.90993 2.91267 2.91981 Alpha virt. eigenvalues -- 2.92898 2.93597 2.94118 2.94585 2.95991 Alpha virt. eigenvalues -- 2.96119 2.96953 2.97237 2.98191 2.99592 Alpha virt. eigenvalues -- 3.01070 3.02226 3.03875 3.04475 3.05713 Alpha virt. eigenvalues -- 3.06443 3.07726 3.08079 3.09264 3.10361 Alpha virt. eigenvalues -- 3.10929 3.11950 3.13367 3.13668 3.14737 Alpha virt. eigenvalues -- 3.15084 3.15491 3.16129 3.18319 3.18499 Alpha virt. eigenvalues -- 3.19283 3.19670 3.21667 3.22490 3.22980 Alpha virt. eigenvalues -- 3.23654 3.24905 3.25378 3.26303 3.26676 Alpha virt. eigenvalues -- 3.27601 3.28113 3.29114 3.30128 3.30559 Alpha virt. eigenvalues -- 3.31435 3.32279 3.32999 3.33734 3.34380 Alpha virt. eigenvalues -- 3.34684 3.35887 3.36327 3.37408 3.38110 Alpha virt. eigenvalues -- 3.38714 3.39335 3.40070 3.40381 3.40527 Alpha virt. eigenvalues -- 3.40867 3.41286 3.42391 3.42590 3.43469 Alpha virt. eigenvalues -- 3.44118 3.44514 3.45229 3.45764 3.46728 Alpha virt. eigenvalues -- 3.47020 3.47542 3.48058 3.48585 3.49174 Alpha virt. eigenvalues -- 3.50222 3.51014 3.51326 3.51768 3.52359 Alpha virt. eigenvalues -- 3.53305 3.53987 3.54566 3.56311 3.56469 Alpha virt. eigenvalues -- 3.57060 3.57249 3.57601 3.58012 3.58210 Alpha virt. eigenvalues -- 3.58558 3.59079 3.59785 3.60341 3.61256 Alpha virt. eigenvalues -- 3.61446 3.61789 3.62348 3.63013 3.63194 Alpha virt. eigenvalues -- 3.63676 3.64478 3.65316 3.65732 3.66510 Alpha virt. eigenvalues -- 3.67522 3.67968 3.68357 3.68910 3.69173 Alpha virt. eigenvalues -- 3.69838 3.70528 3.71655 3.72189 3.72314 Alpha virt. eigenvalues -- 3.73095 3.74567 3.75126 3.75279 3.75925 Alpha virt. eigenvalues -- 3.76500 3.77784 3.78053 3.79543 3.80413 Alpha virt. eigenvalues -- 3.80768 3.81662 3.82710 3.83682 3.84067 Alpha virt. eigenvalues -- 3.84390 3.85475 3.86355 3.86984 3.87865 Alpha virt. eigenvalues -- 3.89176 3.89968 3.91011 3.91219 3.92026 Alpha virt. eigenvalues -- 3.92867 3.94459 3.95255 3.96621 3.98591 Alpha virt. eigenvalues -- 3.99881 4.00298 4.01945 4.02389 4.03227 Alpha virt. eigenvalues -- 4.03875 4.05210 4.05542 4.06625 4.07451 Alpha virt. eigenvalues -- 4.07784 4.08448 4.08846 4.10736 4.11388 Alpha virt. eigenvalues -- 4.12821 4.12918 4.14488 4.15506 4.16983 Alpha virt. eigenvalues -- 4.17565 4.19121 4.19955 4.21585 4.22551 Alpha virt. eigenvalues -- 4.23346 4.25365 4.28082 4.31991 4.32298 Alpha virt. eigenvalues -- 4.35187 4.38851 4.39625 4.42845 4.50020 Alpha virt. eigenvalues -- 4.51450 4.51784 4.54569 4.56203 4.58502 Alpha virt. eigenvalues -- 4.65796 4.67229 4.68506 4.74881 4.78348 Alpha virt. eigenvalues -- 4.80021 4.81412 4.81658 4.85367 4.86977 Alpha virt. eigenvalues -- 4.88511 4.94465 4.97962 5.01552 5.03001 Alpha virt. eigenvalues -- 5.04170 5.06759 5.07902 5.09586 5.10259 Alpha virt. eigenvalues -- 5.10465 5.13539 5.15024 5.16124 5.17241 Alpha virt. eigenvalues -- 5.20268 5.21567 5.25654 5.27738 5.28865 Alpha virt. eigenvalues -- 5.32641 5.34678 5.37505 5.39955 5.45760 Alpha virt. eigenvalues -- 5.52426 5.53523 5.59830 5.63682 5.70912 Alpha virt. eigenvalues -- 5.73601 5.79211 5.94689 5.98394 6.40017 Alpha virt. eigenvalues -- 6.50374 6.55206 6.67694 6.81390 6.88423 Alpha virt. eigenvalues -- 6.99085 7.11630 7.16715 7.27896 7.49819 Alpha virt. eigenvalues -- 8.19560 8.22080 8.23421 8.23617 8.26347 Alpha virt. eigenvalues -- 8.26676 8.31441 8.31800 8.33232 8.34486 Alpha virt. eigenvalues -- 8.36335 8.37797 8.38656 8.40035 8.40873 Alpha virt. eigenvalues -- 8.43376 8.45523 8.46297 8.46891 8.47918 Alpha virt. eigenvalues -- 8.48440 8.49228 8.51471 8.51732 8.52617 Alpha virt. eigenvalues -- 8.53504 8.53712 8.54828 8.56888 8.58165 Alpha virt. eigenvalues -- 8.62225 8.62318 8.63352 8.66187 8.66485 Alpha virt. eigenvalues -- 8.66621 8.67194 8.69986 8.71614 8.72165 Alpha virt. eigenvalues -- 8.73201 8.74533 8.74788 8.77189 8.79079 Alpha virt. eigenvalues -- 8.81013 8.81358 8.83878 8.86619 8.87178 Alpha virt. eigenvalues -- 8.88956 8.94059 9.08970 9.16413 9.19916 Alpha virt. eigenvalues -- 9.23593 9.26175 9.29101 9.51407 9.59069 Alpha virt. eigenvalues -- 9.76668 9.81223 17.42100 17.82772 17.93746 Alpha virt. eigenvalues -- 23.76396 23.79429 23.93151 23.98022 24.04917 Alpha virt. eigenvalues -- 24.06999 24.08552 24.08893 24.10005 24.12405 Alpha virt. eigenvalues -- 24.13445 24.14233 24.15180 24.17005 24.20503 Alpha virt. eigenvalues -- 24.23014 24.23312 24.26034 24.26929 24.30944 Alpha virt. eigenvalues -- 24.31436 24.35306 35.67471 35.69436 35.81279 Alpha virt. eigenvalues -- 35.82786 35.94046 50.25843 66.95695 67.01456 Alpha virt. eigenvalues -- 189.57072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.737579 -0.003850 0.000018 -0.000948 -0.022382 -0.019650 2 F -0.003850 9.298648 0.000219 -0.001184 -0.037880 -0.006938 3 F 0.000018 0.000219 9.369611 0.002682 0.000841 0.000143 4 O -0.000948 -0.001184 0.002682 8.306159 0.028178 -0.000257 5 N -0.022382 -0.037880 0.000841 0.028178 6.841573 -0.215424 6 N -0.019650 -0.006938 0.000143 -0.000257 -0.215424 7.678889 7 N 0.000534 0.002197 0.000393 -0.001515 -0.003938 -0.007256 8 N -0.266020 0.000607 -0.000023 0.011672 0.008736 0.002813 9 N 0.000042 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001458 0.000910 -0.000776 0.005146 -0.036931 0.328369 11 C -0.000394 -0.035934 -0.004612 -0.008698 0.299760 -0.151440 12 C 0.516625 0.115149 0.001567 -0.158227 -0.611444 -0.737940 13 C -0.285981 -0.122871 -0.026231 0.258818 -0.243200 0.089230 14 C 0.369458 -0.047384 0.007859 -0.105837 -0.029847 -0.171720 15 C -0.218913 -0.002361 -0.005254 0.084360 0.007369 -0.000072 16 C -1.244741 0.025260 0.000456 0.023982 -0.035689 -0.075980 17 C -2.773760 -0.003214 -0.000005 -0.018952 0.020081 0.016593 18 C 2.382131 0.007839 0.000030 -0.036328 -0.008118 -0.044871 19 C -0.013575 -0.000000 -0.000000 0.000115 -0.000017 0.000190 20 C 0.311628 0.000009 -0.000001 0.003613 0.001783 -0.001515 21 C -0.262581 -0.000017 0.000000 0.000620 0.000397 0.001452 22 C -0.010315 -0.000002 -0.000000 0.001606 -0.000487 0.000099 23 C -0.040633 -0.000002 -0.000000 0.000084 0.000053 0.000854 24 C -0.053767 -0.000006 0.000001 -0.006854 -0.000962 0.005668 25 C 0.301527 0.000039 -0.000002 0.014306 -0.002390 -0.002234 26 C -0.185280 -0.031010 -0.061362 -0.097015 -0.081805 0.494288 27 C 0.007702 0.000164 -0.117603 -0.042668 0.170788 0.148742 28 C 0.030300 -0.010434 0.301909 0.043110 0.004540 -0.095402 29 C -0.013815 0.074987 -0.156638 0.040084 0.027795 0.070573 30 C -0.020127 -0.015381 0.033942 0.010636 0.142376 -0.019885 31 C -0.152683 0.114096 0.015574 -0.005904 0.216180 0.087436 32 H -0.000081 0.000017 -0.000194 -0.000791 0.026822 -0.050045 33 H 0.001133 0.019150 -0.000288 -0.001419 -0.074780 -0.003241 34 H 0.012002 -0.000576 0.000949 0.097474 -0.043459 0.070068 35 H -0.120624 0.025997 0.000468 -0.010920 -0.024702 -0.014922 36 H -0.198858 -0.000065 -0.000000 -0.000546 -0.000566 0.000105 37 H 0.014560 0.000004 0.000000 0.000127 0.000127 -0.000022 38 H 0.000390 -0.000000 0.000000 0.000009 -0.000004 0.000004 39 H 0.000636 0.000000 0.000000 -0.000031 0.000024 0.000015 40 H 0.000730 0.000060 -0.000025 0.003285 0.001615 -0.004065 41 H -0.003610 -0.001792 -0.023068 -0.019751 -0.007742 -0.001842 42 H -0.000085 -0.001301 -0.017608 -0.000363 -0.001097 0.000557 43 H 0.001090 -0.024494 -0.001607 -0.000224 0.000163 -0.001807 44 H -0.055357 -0.039486 -0.000080 0.015629 0.106219 0.043716 45 H -0.047802 0.001304 0.000076 0.000737 -0.065054 0.039171 46 H 0.005736 -0.001532 0.001091 -0.010472 -0.000103 0.001080 47 H -0.002318 -0.000854 -0.000291 0.001423 -0.001268 -0.000583 48 H -0.001076 0.001106 -0.003163 0.009525 0.003535 0.000466 7 8 9 10 11 12 1 S 0.000534 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0.003747 -0.001368 -0.338436 18 C 0.000423 -0.138372 -0.002808 -0.004763 0.011665 0.242649 19 C -0.000001 -0.000918 -0.138389 0.000032 -0.000013 -0.000494 20 C -0.000049 -0.222718 0.026027 -0.001191 0.001326 -0.014269 21 C -0.000014 -0.105533 0.001240 0.000152 0.000217 -0.044006 22 C 0.000001 -0.037564 -0.047895 -0.000053 -0.000106 0.000716 23 C -0.000001 0.016304 0.523509 0.000086 -0.000069 -0.002222 24 C 0.000014 0.069538 -0.025558 0.000948 -0.000431 -0.023019 25 C 0.000065 0.129002 -0.000057 0.000330 -0.000713 0.082163 26 C 0.011924 0.066294 -0.000002 0.035646 0.112301 -2.201201 27 C -0.018262 0.011523 0.000000 0.026005 0.085938 -1.690015 28 C 0.011208 -0.000953 0.000000 -0.024402 -0.090107 0.802198 29 C -0.001656 0.002801 -0.000000 0.017817 0.081464 -0.564621 30 C -0.028343 -0.009457 0.000000 0.004130 0.093520 -0.781423 31 C -0.003475 -0.000540 -0.000000 0.008415 -0.019004 -1.555977 32 H -0.024007 -0.000227 0.000000 0.406275 -0.030521 0.021929 33 H 0.002246 -0.000332 -0.000000 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0.005736 -0.002318 -0.001076 2 F -0.024494 -0.039486 0.001304 -0.001532 -0.000854 0.001106 3 F -0.001607 -0.000080 0.000076 0.001091 -0.000291 -0.003163 4 O -0.000224 0.015629 0.000737 -0.010472 0.001423 0.009525 5 N 0.000163 0.106219 -0.065054 -0.000103 -0.001268 0.003535 6 N -0.001807 0.043716 0.039171 0.001080 -0.000583 0.000466 7 N -0.000259 -0.011867 0.006215 -0.000068 0.000028 -0.000008 8 N -0.000130 0.022244 -0.019956 -0.017528 0.009161 0.004776 9 N 0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C 0.000210 0.000434 -0.010069 -0.000503 0.000065 -0.000085 11 C -0.000159 0.035534 0.013196 0.002540 -0.000806 -0.001623 12 C 0.008677 -0.183522 0.172489 -0.022076 -0.001919 -0.014829 13 C 0.010409 -0.079098 0.197601 -0.009310 -0.016151 -0.002251 14 C -0.002351 -0.008912 -0.048509 0.037038 -0.103034 -0.137969 15 C 0.002000 0.063593 -0.067646 0.313108 0.568451 0.509925 16 C -0.003082 0.007880 0.012089 0.001456 -0.010025 -0.054999 17 C -0.000168 0.051725 0.015127 -0.018895 0.011724 -0.005459 18 C -0.000384 -0.054847 -0.033184 0.012665 -0.046323 -0.011017 19 C -0.000000 0.000171 0.000288 0.000041 -0.000009 0.000010 20 C -0.000021 -0.004605 0.007581 -0.002167 -0.002449 0.001844 21 C -0.000014 -0.000378 -0.002706 0.002396 -0.001885 -0.000228 22 C -0.000000 -0.000832 -0.001372 0.000629 -0.000043 0.000070 23 C 0.000000 0.000313 0.004723 0.000716 -0.000266 0.000023 24 C 0.000002 0.003182 0.002924 -0.001104 0.001197 -0.000591 25 C 0.000009 -0.000274 -0.007918 0.007190 0.000575 -0.000509 26 C 0.008992 0.036466 0.074563 0.006861 0.021134 0.024709 27 C -0.000445 0.040450 0.018509 0.030122 -0.015993 0.032850 28 C 0.006303 -0.027364 -0.011454 0.016998 -0.011715 -0.038132 29 C -0.101498 0.016392 0.005654 -0.000673 0.000896 0.013105 30 C 0.337072 0.076490 -0.030337 -0.006315 0.003270 0.023162 31 C 0.038679 0.171544 -0.023466 -0.017498 0.015960 0.054811 32 H -0.000002 0.002018 -0.003600 0.000005 0.000004 -0.000060 33 H -0.003386 -0.045413 0.018522 0.000050 -0.000122 -0.000911 34 H -0.000130 -0.003750 0.019305 0.015888 -0.002048 0.000006 35 H -0.006407 -0.048217 0.011080 0.005211 -0.029089 -0.032570 36 H -0.000005 0.000946 -0.001288 -0.000933 0.000833 -0.000273 37 H 0.000000 0.000388 -0.001149 0.000395 -0.000251 0.000011 38 H -0.000000 -0.000021 -0.000062 -0.000036 0.000028 -0.000001 39 H 0.000000 0.000028 -0.000485 0.000195 -0.000030 -0.000015 40 H 0.000001 0.000315 -0.001823 -0.006511 0.001628 0.000526 41 H 0.001424 0.001799 -0.002554 -0.004395 0.001291 0.001008 42 H 0.003726 0.000248 -0.000022 -0.000080 0.000081 -0.000175 43 H 0.637394 -0.000145 0.000059 0.000235 0.000134 -0.000433 44 H -0.000145 0.789874 -0.118930 -0.000733 0.000855 0.003850 45 H 0.000059 -0.118930 0.711672 0.001468 -0.002162 -0.000789 46 H 0.000235 -0.000733 0.001468 0.606770 -0.021241 -0.042635 47 H 0.000134 0.000855 -0.002162 -0.021241 0.546395 0.002290 48 H -0.000433 0.003850 -0.000789 -0.042635 0.002290 0.584303 Mulliken charges: 1 1 S -0.673136 2 F -0.299197 3 F -0.318998 4 O -0.434474 5 N 0.640333 6 N -0.453407 7 N -0.427527 8 N 0.012651 9 N -0.317940 10 C 0.286320 11 C 0.214808 12 C -0.618067 13 C -0.341967 14 C -0.187910 15 C -0.518646 16 C 1.113428 17 C 0.582049 18 C -0.324380 19 C -0.681986 20 C 0.727617 21 C -0.181611 22 C -0.355817 23 C 0.968047 24 C -0.460831 25 C -0.011452 26 C 0.359646 27 C -0.134780 28 C -0.116736 29 C 0.084287 30 C -0.217246 31 C 0.283909 32 H 0.024039 33 H 0.018879 34 H 0.418856 35 H 0.146510 36 H 0.048589 37 H 0.046132 38 H 0.088896 39 H 0.099011 40 H 0.003987 41 H 0.081607 42 H 0.100151 43 H 0.090574 44 H 0.191530 45 H 0.167987 46 H 0.114926 47 H 0.083451 48 H 0.077890 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.673136 2 F -0.299197 3 F -0.318998 4 O -0.015618 5 N 0.640333 6 N -0.453407 7 N -0.427527 8 N 0.012651 9 N -0.317940 10 C 0.310360 11 C 0.233687 12 C -0.258550 13 C -0.341967 14 C -0.041400 15 C -0.242380 16 C 1.113428 17 C 0.630638 18 C -0.324380 19 C -0.681986 20 C 0.727617 21 C -0.135479 22 C -0.266920 23 C 0.968047 24 C -0.361820 25 C -0.007465 26 C 0.359646 27 C -0.053173 28 C -0.116736 29 C 0.184438 30 C -0.126672 31 C 0.283909 Electronic spatial extent (au): = 100077.4826 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.8074 Y= 0.8226 Z= -2.1373 Tot= 12.0274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.3319 YY= -202.1030 ZZ= -229.0036 XY= -94.6917 XZ= -89.1025 YZ= 8.5031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8143 YY= 8.0432 ZZ= -18.8574 XY= -94.6917 XZ= -89.1025 YZ= 8.5031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.0272 YYY= -5311.2162 ZZZ= -3923.4141 XYY= -972.8866 XXY= -1643.5202 XXZ= -1200.7781 XZZ= -999.1598 YZZ= -1438.5331 YYZ= -1070.4285 XYZ= -547.1285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3705.3880 YYYY= -98659.0577 ZZZZ= -59767.7073 XXXY= -1981.4318 XXXZ= -2556.1820 YYYX= -11342.6086 YYYZ= -26128.5214 ZZZX= -12266.4720 ZZZY= -22873.0153 XXYY= -15663.9530 XXZZ= -10766.6874 YYZZ= -20581.3200 XXYZ= -8219.2800 YYXZ= -4783.8359 ZZXY= -5320.5578 N-N= 3.134557339930D+03 E-N=-1.048113921531D+04 KE= 1.792864842529D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\05-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0,- 2.902431,8.1029,6.706432\F,0,-1.69929,11.03018,3.033299\F,0,2.320456,9 .171563,-0.074973\O,0,1.177588,8.315623,4.491156\N,0,1.079817,11.28630 1,4.981164\N,0,2.364976,11.070309,5.328416\N,0,2.159976,13.023996,4.21 2447\N,0,-0.480229,7.326216,6.511738\N,0,3.57636,4.014558,12.029161\C, 0,2.968577,12.139624,4.847002\C,0,0.978602,12.447412,4.314589\C,0,0.04 6867,10.313655,5.240525\C,0,0.063545,9.133613,4.239018\C,0,-1.257823,8 .318815,4.395545\C,0,-1.261703,7.089061,3.486864\C,0,-1.427502,7.89502 4,5.824003\C,0,-2.170432,7.374869,8.072042\C,0,-0.877053,7.027938,7.79 5433\C,0,2.820367,4.52492,11.313502\C,0,0.069208,6.385527,8.712602\C,0 ,-0.208759,6.27217,10.078875\C,0,0.68684,5.661155,10.934427\C,0,1.8896 64,5.15321,10.432854\C,0,2.180734,5.263775,9.070519\C,0,1.275234,5.874 528,8.223236\C,0,0.192237,9.629928,2.811446\C,0,1.22103,9.172609,1.994 439\C,0,1.316987,9.629084,0.693069\C,0,0.422674,10.534025,0.153051\C,0 ,-0.605856,11.000334,0.960002\C,0,-0.699055,10.54221,2.258814\H,0,4.02 9046,12.28913,4.964865\H,0,0.039477,12.822848,3.943709\H,0,0.993771,7. 855484,5.327948\H,0,-2.085065,8.974362,4.124941\H,0,-2.727305,7.232121 ,8.981722\H,0,-1.126451,6.675114,10.482851\H,0,0.465431,5.580158,11.98 8538\H,0,3.109635,4.870294,8.684105\H,0,1.494044,5.954934,7.169049\H,0 ,1.937979,8.466354,2.381144\H,0,0.532963,10.865621,-0.868453\H,0,-1.33 0838,11.713227,0.596379\H,0,-0.907614,10.831391,5.208771\H,0,0.198742, 9.920701,6.242959\H,0,-0.410898,6.452189,3.721445\H,0,-2.176921,6.5170 78,3.627402\H,0,-1.19696,7.386873,2.441882\\Version=ES64L-G16RevA.03\H F=-1797.9743707\RMSD=3.571e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 1 days 15 hours 17 minutes 8.2 seconds. Elapsed time: 0 days 9 hours 50 minutes 12.5 seconds. File lengths (MBytes): RWF= 5033 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 11:59:23 2024.