Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-110559.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= 110561. 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 3-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=chl oroform) ---------------------------------------------------------------------- 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=7,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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 -2.99177 7.92593 6.67288 F -2.01673 10.80839 2.83641 F 2.40183 9.48424 -0.00883 O 1.07354 8.39517 4.45998 N 1.11882 11.16272 5.08845 N 2.14114 10.89969 5.93343 N 2.71665 12.52961 4.47472 N -0.50936 7.35822 6.48485 N 3.78668 4.28487 11.98456 C 3.07048 11.74387 5.52618 C 1.48274 12.12959 4.22729 C -0.10586 10.3946 5.14145 C -0.06543 9.16857 4.18809 C -1.36392 8.31555 4.36836 C -1.36836 7.09941 3.43099 C -1.49665 7.85681 5.79702 C -2.20805 7.2369 8.03822 C -0.88939 7.00906 7.76426 C 2.99693 4.74807 11.27289 C 0.11115 6.43279 8.68173 C -0.10717 6.40402 10.0643 C 0.83337 5.84961 10.91747 C 2.01789 5.32063 10.39251 C 2.25183 5.35258 9.01369 C 1.30206 5.9058 8.16909 C 0.05681 9.65438 2.74642 C 1.18231 9.33243 1.99023 C 1.30465 9.80947 0.69528 C 0.34083 10.60875 0.10311 C -0.78765 10.93644 0.84631 C -0.90813 10.45827 2.1397 H 4.03599 11.79924 6.00848 H 0.82577 12.50555 3.45621 H 0.9193 7.96028 5.31712 H -2.2205 8.95067 4.13165 H -2.75625 7.02338 8.94359 H -1.01008 6.83305 10.48481 H 0.65921 5.83267 11.98716 H 3.17106 4.94371 8.61012 H 1.4774 5.9274 7.10001 H 1.9587 8.71559 2.42227 H 0.47186 10.96477 -0.91145 H -1.57358 11.5584 0.43485 H -0.94483 11.04579 4.89364 H -0.21595 10.0588 6.17302 H -0.48576 6.48255 3.61214 H -2.26196 6.49361 3.59813 H -1.36099 7.42111 2.38717 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991770 7.925930 6.672879 2 9 0 -2.016731 10.808386 2.836410 3 9 0 2.401833 9.484241 -0.008825 4 8 0 1.073537 8.395173 4.459977 5 7 0 1.118819 11.162717 5.088451 6 7 0 2.141139 10.899693 5.933426 7 7 0 2.716650 12.529612 4.474721 8 7 0 -0.509362 7.358220 6.484853 9 7 0 3.786682 4.284873 11.984565 10 6 0 3.070478 11.743873 5.526176 11 6 0 1.482742 12.129588 4.227293 12 6 0 -0.105863 10.394599 5.141453 13 6 0 -0.065428 9.168565 4.188089 14 6 0 -1.363920 8.315555 4.368362 15 6 0 -1.368355 7.099412 3.430987 16 6 0 -1.496648 7.856814 5.797018 17 6 0 -2.208050 7.236903 8.038216 18 6 0 -0.889387 7.009057 7.764256 19 6 0 2.996929 4.748074 11.272886 20 6 0 0.111153 6.432789 8.681730 21 6 0 -0.107165 6.404017 10.064304 22 6 0 0.833368 5.849605 10.917471 23 6 0 2.017889 5.320628 10.392513 24 6 0 2.251829 5.352579 9.013691 25 6 0 1.302059 5.905801 8.169085 26 6 0 0.056814 9.654380 2.746424 27 6 0 1.182311 9.332426 1.990226 28 6 0 1.304646 9.809474 0.695281 29 6 0 0.340830 10.608754 0.103111 30 6 0 -0.787648 10.936441 0.846310 31 6 0 -0.908128 10.458265 2.139702 32 1 0 4.035991 11.799243 6.008478 33 1 0 0.825767 12.505547 3.456208 34 1 0 0.919303 7.960275 5.317117 35 1 0 -2.220497 8.950673 4.131651 36 1 0 -2.756246 7.023378 8.943590 37 1 0 -1.010082 6.833054 10.484810 38 1 0 0.659212 5.832669 11.987160 39 1 0 3.171058 4.943708 8.610118 40 1 0 1.477396 5.927403 7.100011 41 1 0 1.958701 8.715593 2.422267 42 1 0 0.471856 10.964769 -0.911448 43 1 0 -1.573584 11.558395 0.434848 44 1 0 -0.944830 11.045793 4.893639 45 1 0 -0.215945 10.058803 6.173021 46 1 0 -0.485762 6.482549 3.612138 47 1 0 -2.261964 6.493606 3.598133 48 1 0 -1.360989 7.421107 2.387173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896708 0.000000 3 F 8.727225 5.419634 0.000000 4 O 4.652295 4.243739 4.787550 0.000000 5 N 5.466639 3.876714 5.517756 2.838367 0.000000 6 N 5.978027 5.185338 6.114067 3.095714 1.352147 7 N 7.655837 5.296374 5.429142 4.449003 2.190464 8 N 2.553429 5.242799 7.427171 2.771455 4.367506 9 N 9.349798 12.646128 13.145061 8.993061 10.098446 10 C 7.255513 5.830066 6.015751 4.042072 2.082863 11 C 6.608547 3.990795 5.078118 3.763967 1.344943 12 C 4.094881 3.022558 5.800229 2.419318 1.446603 13 C 4.035071 2.885071 4.878639 1.403317 2.487918 14 C 2.848245 2.997874 5.891221 2.440477 3.845628 15 C 3.718665 3.811876 5.633297 2.949687 5.044172 16 C 1.734157 4.212774 7.180145 2.946754 4.274544 17 C 1.718465 6.312755 9.542349 4.991412 5.931373 18 C 2.540034 6.323723 8.796559 4.085664 5.333452 19 C 8.192884 11.534223 12.249997 7.963448 9.106162 20 C 3.986613 7.605360 9.491276 4.753981 6.024887 21 C 4.705202 8.676829 10.828240 6.063600 6.993381 22 C 6.079422 9.900309 11.621300 6.945274 7.892282 23 C 6.761654 10.172922 11.210304 6.748304 7.941751 24 C 6.292604 9.281446 9.924663 5.601969 7.102741 25 C 4.975593 7.967881 8.994051 4.472882 6.095822 26 C 5.262932 2.374746 3.622079 2.357030 2.981279 27 C 6.428719 3.623307 2.346590 2.643850 3.599027 28 C 7.598592 4.076003 1.343637 4.028225 4.600624 29 C 7.840001 3.615089 2.350488 4.941567 5.075998 30 C 6.918832 2.342550 3.607344 4.793813 4.656348 31 C 5.594996 1.355355 4.064570 3.683344 3.646901 32 H 8.051919 6.905017 6.651138 4.770920 3.124341 33 H 6.774471 3.368130 4.859910 4.238410 2.133844 34 H 4.139536 4.783925 5.734634 0.973454 3.216789 35 H 2.846542 2.273822 6.228497 3.356641 4.118208 36 H 2.454832 7.222937 10.621081 6.054077 6.856555 37 H 4.433090 8.678400 11.348407 6.563558 7.238708 38 H 6.778864 10.754285 12.659951 7.962197 8.729996 39 H 7.115265 9.728479 9.772120 5.791017 7.435718 40 H 4.914265 7.362826 8.002576 3.636313 5.619917 41 H 6.572551 4.511691 2.587932 2.244648 3.715152 42 H 8.874304 4.501551 2.594514 5.984735 6.037925 43 H 7.356567 2.554681 4.505874 5.763236 5.390883 44 H 4.133909 2.331850 6.137813 3.359710 2.076119 45 H 3.536129 3.864929 6.737811 2.713844 2.043652 46 H 4.210886 4.653868 5.519034 2.609286 5.163153 47 H 3.469616 4.388358 6.610979 3.935009 5.954103 48 H 4.613195 3.479292 4.914891 3.342490 5.238893 6 7 8 9 10 6 N 0.000000 7 N 2.261785 0.000000 8 N 4.457719 6.418028 0.000000 9 N 9.114820 11.203502 7.625502 0.000000 10 C 1.319910 1.359462 5.741800 9.892442 0.000000 11 C 2.203864 1.320518 5.641898 11.270446 2.087290 12 C 2.435438 3.601304 3.344717 9.965382 3.472419 13 C 3.303323 4.372500 2.957964 9.973677 4.272774 14 C 4.627379 5.866911 2.475135 10.039006 5.723442 15 C 5.746380 6.874861 3.182915 10.375921 6.757520 16 C 4.744598 6.429260 1.302477 8.885836 6.003434 17 C 6.063136 8.060021 2.305037 7.760474 7.381462 18 C 5.260520 7.368926 1.379567 6.862784 6.565669 19 C 8.190520 10.336631 6.483224 1.159634 9.053800 20 C 5.623811 7.852311 2.463276 5.388114 6.850017 21 C 6.506161 8.760153 3.726223 4.831171 7.694549 22 C 7.214871 9.469861 4.871031 3.508438 8.295367 23 C 7.143152 9.352966 5.080215 2.595390 8.126946 24 C 6.345925 8.504593 4.247563 3.510251 7.326772 25 C 5.535448 7.715197 2.868345 4.833078 6.647959 26 C 4.006519 4.281203 4.423659 11.317543 4.601649 27 C 4.350230 4.330001 5.192390 11.495536 4.677948 28 C 5.415391 4.865909 6.543578 12.811310 5.495235 29 C 6.108873 5.333403 7.212172 13.893679 6.176496 30 C 5.870085 5.289959 6.683882 13.756038 6.118679 31 C 4.887252 4.783493 5.352535 12.532890 5.380548 32 H 2.098878 2.150932 6.372586 9.604245 1.080693 33 H 3.231962 2.147880 6.119660 12.209806 3.147005 34 H 3.242360 4.981860 1.940918 8.135435 4.357393 35 H 5.105775 6.107530 3.316843 10.932710 6.143377 36 H 6.933346 8.957790 3.347536 7.717308 8.240904 37 H 6.868977 9.080775 4.065240 5.634841 8.084254 38 H 8.032343 10.272236 5.828229 3.489520 9.082998 39 H 6.610535 8.651817 4.887956 3.492843 7.467467 40 H 5.150257 7.212285 2.524453 5.647085 6.232671 41 H 4.139060 4.397021 4.943521 10.696277 4.476693 42 H 7.045782 6.041411 8.287053 14.896853 6.985903 43 H 6.668389 5.972432 7.441545 14.663988 6.893717 44 H 3.259710 3.972864 4.039776 10.880187 4.124332 45 H 2.514030 4.193952 2.734316 9.117748 3.749459 46 H 5.639162 6.896844 3.003306 9.653035 6.632640 47 H 6.652406 7.873269 3.486018 10.573404 7.727716 48 H 6.077941 6.861619 4.185714 11.333332 6.941005 11 12 13 14 15 11 C 0.000000 12 C 2.523795 0.000000 13 C 3.341560 1.553608 0.000000 14 C 4.761327 2.550059 1.564035 0.000000 15 C 5.836568 3.921459 2.559730 1.535479 0.000000 16 C 5.440349 2.967221 2.521455 1.506359 2.487613 17 C 7.216886 4.772994 4.810990 3.917126 4.685141 18 C 6.660101 4.353723 4.258093 3.669362 4.360596 19 C 10.316002 8.894101 8.894556 8.911587 9.277924 20 C 7.360488 5.317574 5.263883 4.932118 5.495783 21 C 8.329506 6.337129 6.494180 6.138173 6.787862 22 C 9.198824 7.409555 7.556978 7.334836 7.902977 23 C 9.200992 7.604547 7.592214 7.529715 7.943146 24 C 8.332404 6.780480 6.574029 6.590292 6.879225 25 C 7.369253 5.594471 5.325784 5.230665 5.568248 26 C 3.217592 2.512081 1.526223 2.538035 3.004596 27 C 3.594279 3.566207 2.532648 3.629442 3.683482 28 C 4.229628 4.701101 3.806255 4.779599 4.687585 29 C 4.541561 5.062636 4.350429 5.133936 5.129479 30 C 4.243739 4.382542 3.848958 4.427864 4.662678 31 C 3.587146 3.107763 2.563076 3.125040 3.627826 32 H 3.130627 4.458667 5.201531 6.632126 7.611756 33 H 1.080525 2.857287 3.530627 4.814851 5.834475 34 H 4.346073 2.647217 1.924672 2.497893 3.087386 35 H 4.881457 2.752508 2.166791 1.092305 2.155051 36 H 8.141613 5.731135 5.870019 4.953888 5.685140 37 H 8.568778 6.484881 6.782011 6.303487 7.067936 38 H 10.027209 8.261976 8.513449 8.264615 8.883905 39 H 8.584663 7.244450 6.919436 7.065966 7.216421 40 H 6.835176 5.128206 4.622199 4.608498 4.788908 41 H 3.891018 3.804663 2.724043 3.871321 3.833909 42 H 5.365198 6.107083 5.433259 6.185855 6.097877 43 H 4.904083 5.065645 4.698153 5.102206 5.376011 44 H 2.740754 1.090565 2.189779 2.811717 4.229970 45 H 3.310520 1.090417 2.180627 2.759267 4.195807 46 H 6.011861 4.217495 2.779043 2.168628 1.091928 47 H 6.795804 4.716816 3.511157 2.172380 1.092463 48 H 5.800228 4.243001 2.824073 2.173742 1.092286 16 17 18 19 20 16 C 0.000000 17 C 2.431738 0.000000 18 C 2.226541 1.365958 0.000000 19 C 7.735737 6.614315 5.703155 0.000000 20 C 3.596447 2.537600 1.474762 4.228482 0.000000 21 C 4.717098 3.035202 2.503630 3.719975 1.400001 22 C 5.973014 4.411908 3.775577 2.453709 2.420792 23 C 6.316865 5.203209 4.267409 1.435756 2.792727 24 C 5.537983 4.938902 3.764604 2.454498 2.420650 25 C 4.155227 3.756305 2.486664 3.721088 1.399564 26 C 3.866602 6.243146 5.750797 10.267262 6.753478 27 C 4.883228 7.243200 6.559680 10.510799 7.370990 28 C 6.139043 8.536735 7.913692 11.847671 8.752702 29 C 6.585596 8.990665 8.553619 12.890551 9.543801 30 C 5.873355 8.211433 7.955669 12.701669 9.082099 31 C 4.526573 6.845395 6.597954 11.457347 7.748646 32 H 6.796878 7.995175 7.091402 8.860735 7.165854 33 H 5.699449 7.612979 7.191136 11.224651 8.043329 34 H 2.465325 4.208086 3.188207 7.078556 3.782452 35 H 2.119890 4.265960 4.328689 9.791864 5.699083 36 H 3.490289 1.079729 2.208211 6.610722 2.939276 37 H 4.822886 2.753914 2.728912 4.585231 2.160666 38 H 6.860230 5.078112 4.649190 2.674220 3.403877 39 H 6.179579 5.875425 4.633396 2.675617 3.403749 40 H 3.776951 4.022130 2.685677 4.594854 2.150319 41 H 4.905699 7.147533 6.289731 9.754618 6.914152 42 H 7.651007 10.058597 9.631640 13.909755 10.615932 43 H 6.516171 8.768640 8.653602 13.591657 9.855011 44 H 3.360087 5.098209 4.953661 9.792524 6.061727 45 H 2.574943 3.925628 3.505211 8.033369 4.421379 46 H 2.772038 4.808897 4.204784 8.592124 5.104855 47 H 2.697988 4.502192 4.416587 9.465974 5.610556 48 H 3.440245 5.717144 5.413429 10.251461 6.539528 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407760 1.399460 0.000000 24 C 2.788218 2.425581 1.398892 0.000000 25 C 2.413708 2.788630 2.408002 1.386173 0.000000 26 C 8.008940 9.046842 9.004993 7.912156 6.708780 27 C 8.684991 9.588926 9.348323 8.143225 7.066427 28 C 10.068214 10.972504 10.709564 9.484567 8.431869 29 C 10.821547 11.825501 11.689679 10.520348 9.386249 30 C 10.294530 11.398766 11.425340 10.350075 9.126733 31 C 8.937437 10.065872 10.152132 9.127162 7.871678 32 H 7.919844 8.351838 8.078673 7.333077 6.846551 33 H 9.042453 9.998603 10.057661 9.169745 8.123713 34 H 5.100133 5.985506 5.825313 4.715969 3.535688 35 H 6.793232 8.061642 8.386867 7.535403 6.162834 36 H 2.942318 4.261370 5.271727 5.279896 4.280032 37 H 1.084508 2.133700 3.385936 3.872475 3.401232 38 H 2.147358 1.083906 2.156638 3.407115 3.872505 39 H 3.872196 3.407245 2.156107 1.083987 2.147857 40 H 3.394853 3.872186 3.391294 2.142975 1.083572 41 H 8.246934 9.035970 8.663378 7.405583 6.430554 42 H 11.899700 12.892592 12.728947 11.540076 10.427774 43 H 11.020182 12.176579 12.286721 11.257996 10.001978 44 H 6.998824 8.151620 8.473065 7.720501 6.495889 45 H 5.339605 6.428702 6.726398 6.025600 4.851395 46 H 6.463741 7.450410 7.320643 6.160196 4.928966 47 H 6.816344 7.972987 8.115209 7.141746 5.825923 48 H 7.845055 8.947112 8.939480 7.825727 6.543583 26 27 28 29 30 26 C 0.000000 27 C 1.393640 0.000000 28 C 2.405894 1.385432 0.000000 29 C 2.824641 2.428643 1.385083 0.000000 30 C 2.442791 2.786063 2.381293 1.390391 0.000000 31 C 1.394796 2.379032 2.720965 2.393793 1.384208 32 H 5.574521 5.511354 6.296784 7.067166 7.117577 33 H 3.037143 3.513534 3.888554 3.882814 3.446269 34 H 3.197240 3.608348 4.992934 5.876643 5.635544 35 H 2.756847 4.038631 4.997280 5.053589 4.097535 36 H 7.296598 8.318245 9.606653 10.029998 9.206160 37 H 8.305466 9.122029 10.490563 11.129265 10.477974 38 H 10.017962 10.604745 11.989082 12.811830 12.339385 39 H 8.140753 8.187730 9.476488 10.605287 10.576432 40 H 5.904416 6.147451 7.491387 8.494907 8.326444 41 H 2.145594 1.081630 2.146356 3.402947 3.867588 42 H 3.907609 3.404262 2.147050 1.083164 2.162606 43 H 3.409817 3.868992 3.377981 2.162602 1.083431 44 H 2.747700 3.986247 4.920857 4.979265 4.051856 45 H 3.461145 4.469733 5.690342 6.120151 5.428715 46 H 3.332321 3.678976 4.773054 5.479242 5.251485 47 H 4.011562 4.744185 5.669412 5.993677 5.430002 48 H 2.669595 3.206101 3.958839 4.274836 3.880793 31 32 33 34 35 31 C 0.000000 32 H 6.419499 0.000000 33 H 2.988468 4.161548 0.000000 34 H 4.435699 4.992935 4.912355 0.000000 35 H 2.821880 7.126042 4.730019 3.499223 0.000000 36 H 7.842632 8.806716 8.543790 5.247737 5.211166 37 H 9.099087 8.376362 9.216765 5.630116 6.805295 38 H 10.992048 9.096553 10.831998 7.005985 8.928813 39 H 9.429548 7.383427 9.446935 5.001393 8.073494 40 H 7.129102 6.497412 7.548106 2.760932 5.623676 41 H 3.366817 5.165747 4.088560 3.167177 4.521388 42 H 3.386801 7.828460 4.644962 6.929806 6.061204 43 H 2.135332 7.911428 3.972732 6.557248 4.570018 44 H 2.816151 5.159373 2.707786 3.629703 2.568556 45 H 4.111733 4.597300 3.801683 2.534794 3.068122 46 H 4.260608 7.379426 6.166111 2.657976 3.061182 47 H 4.436036 8.580430 6.760004 3.902113 2.514665 48 H 3.080690 7.836410 5.637044 3.751667 2.474173 36 37 38 39 40 36 H 0.000000 37 H 2.336808 0.000000 38 H 4.727204 2.458530 0.000000 39 H 6.290402 4.956413 4.301632 0.000000 40 H 4.745911 4.297047 4.956070 2.473170 0.000000 41 H 8.223258 8.795580 10.074081 7.347546 5.466896 42 H 11.094006 12.212367 13.883358 11.584433 9.516808 43 H 9.714101 11.119718 13.085306 11.536930 9.243427 44 H 5.988585 7.000901 8.948053 8.245495 6.077267 45 H 4.831458 5.443127 7.240878 6.601169 4.560173 46 H 5.819963 6.901550 8.477871 6.381236 4.040722 47 H 5.394338 7.007764 8.907630 7.552477 5.154275 48 H 6.715023 8.126541 9.938013 8.087150 5.700739 41 42 43 44 45 41 H 0.000000 42 H 4.287558 0.000000 43 H 4.950595 2.519669 0.000000 44 H 4.468557 5.976002 4.531987 0.000000 45 H 4.538882 7.175204 6.084290 1.772637 0.000000 46 H 3.518192 6.439733 6.086275 4.761952 4.406871 47 H 4.912627 6.913855 6.011017 4.912798 4.850451 48 H 3.563323 5.176655 4.579729 4.426501 4.754073 46 47 48 46 H 0.000000 47 H 1.776292 0.000000 48 H 1.774106 1.771564 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): 0.2322641 0.0729778 0.0655157 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 3126.5505139263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5080607595 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2835 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3108 1486. Error on total polarization charges = 0.01628 SCF Done: E(RwB97XD) = -1795.39344791 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0034 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 0.14165981D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2835 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3108 1486. 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 7 New state 3 was old state 4 New state 4 was old state 13 New state 5 was old state 17 New state 6 was old state 12 New state 7 was old state 10 New state 9 was old state 31 New state 10 was old state 2 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 170 NMult 164 NNew 6 Iteration 10 Dimension 174 NMult 170 NNew 4 Iteration 11 Dimension 176 NMult 174 NNew 2 Iteration 12 Dimension 178 NMult 176 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 -1.9200 1.0428 -1.4467 6.8669 0.7696 2 -0.0485 -0.1505 0.6608 0.4617 0.0557 3 -0.1969 0.6315 -1.1522 1.7651 0.2260 4 -0.0547 -0.2521 0.4524 0.2712 0.0350 5 0.1027 0.1044 -0.2588 0.0884 0.0124 6 -0.0895 0.0431 0.4341 0.1983 0.0285 7 0.6796 -0.4730 0.3328 0.7964 0.1155 8 0.7780 -0.0938 -1.3141 2.3409 0.3455 9 0.2433 -0.1233 0.0933 0.0831 0.0123 10 -0.0569 -0.2931 0.5025 0.3416 0.0528 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3229 -0.1747 0.2426 0.1936 0.7679 2 0.0090 0.0273 -0.1192 0.0150 0.0554 3 0.0372 -0.1219 0.2231 0.0660 0.2292 4 0.0121 0.0485 -0.0875 0.0101 0.0349 5 -0.0217 -0.0223 0.0544 0.0039 0.0124 6 0.0203 -0.0065 -0.0926 0.0090 0.0279 7 -0.1485 0.1034 -0.0729 0.0381 0.1166 8 -0.1721 0.0223 0.2925 0.1157 0.3483 9 -0.0540 0.0279 -0.0198 0.0041 0.0122 10 0.0134 0.0692 -0.1166 0.0186 0.0534 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7630 5.1480 -3.8724 2 -1.9701 -0.1569 -0.2211 3 4.8151 1.0051 -0.4265 4 -2.2064 -1.1319 -0.6860 5 0.5472 -0.0458 -0.4392 6 -0.6540 0.6658 -0.1271 7 -2.8123 -2.8861 1.6575 8 2.9878 -3.8818 2.1335 9 -0.8749 -1.1431 0.7170 10 -2.1712 -0.2819 0.2236 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0410 -4.2304 8.2561 3.6527 5.8396 -0.0759 2 -0.0731 0.8127 -3.5483 0.1858 -0.0130 -1.1683 3 0.8170 -3.8231 3.5156 0.2991 0.4407 2.5375 4 -0.8216 1.0094 -2.7714 0.8780 -0.4494 0.1394 5 -0.1389 -0.7076 1.4903 -0.4456 -0.2296 0.6288 6 0.0072 -0.2009 -3.1911 0.2816 0.2180 -1.0688 7 -0.7026 2.4538 -1.9279 -1.4025 -2.8016 0.8195 8 -0.1754 0.2166 9.1034 -1.9018 -2.5407 4.1980 9 -0.1385 0.6767 1.0297 -0.8656 -0.5965 -0.5523 10 0.3228 2.2539 -2.8236 0.2158 0.2435 -1.0366 <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 1 142.0571 21.9025 -72.8238 30.3786 89.67 2 0.5267 39.4012 -23.2222 5.5686 89.00 3 -179.0476 204.9970 -168.7119 -47.5875 91.75 4 -91.0354 204.0816 -191.6826 -26.2121 94.77 5 -87.7118 -42.2936 13.3064 -38.8997 142.04 6 -28.2365 4.8515 4.4061 -6.3263 93.70 7 -44.3926 118.6188 -79.5014 -1.7584 90.11 8 60.4634 -90.4313 104.0940 24.7087 89.27 9 -19.5476 72.7284 -49.3896 1.2637 89.33 10 -133.6921 -66.8772 -27.2208 -75.9300 104.41 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 7824.8507 -3796.4389 -3961.5648 22.2823 2 -67.5210 -16.6906 103.3091 6.3658 3 670.6037 -448.8718 -347.5075 -41.9252 4 -85.3773 -201.7615 219.4510 -22.5626 5 -39.7435 3.3847 -80.3576 -38.9055 6 -41.4116 -20.3009 39.0096 -7.5676 7 1351.6194 -965.4735 -390.0917 -1.3153 8 -1643.8181 -257.6156 1982.5796 27.0486 9 150.5360 -99.6665 -47.3078 1.1872 10 -87.3527 -58.4158 -79.4626 -75.0770 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6199 -0.1822 -0.3510 1.1531 0.7687 2 -0.0004 -0.0041 -0.0787 0.0833 0.0555 3 -0.0073 -0.0770 -0.2571 0.3414 0.2276 4 -0.0007 -0.0122 -0.0396 0.0525 0.0350 5 -0.0022 -0.0023 -0.0141 0.0186 0.0124 6 -0.0018 -0.0003 -0.0402 0.0423 0.0282 7 -0.1009 -0.0489 -0.0242 0.1741 0.1161 8 -0.1339 -0.0021 -0.3843 0.5203 0.3469 9 -0.0131 -0.0034 -0.0018 0.0184 0.0123 10 -0.0008 -0.0203 -0.0586 0.0796 0.0531 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5744 eV 271.04 nm f=0.7696 =0.000 113 -> 114 0.67837 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.22534041 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 4.9227 eV 251.86 nm f=0.0557 =0.000 109 -> 114 0.50500 113 -> 115 0.32913 113 -> 116 -0.16683 113 -> 117 0.20482 113 -> 118 -0.10275 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2267 eV 237.21 nm f=0.2260 =0.000 109 -> 114 0.14450 110 -> 120 -0.18711 112 -> 115 0.16963 112 -> 116 0.44268 113 -> 115 -0.34530 113 -> 117 0.13620 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2713 eV 235.21 nm f=0.0350 =0.000 109 -> 114 -0.17898 110 -> 120 -0.16724 112 -> 115 0.16070 112 -> 116 0.32473 113 -> 115 0.40735 113 -> 116 -0.11340 113 -> 117 -0.20126 113 -> 118 0.11980 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7290 eV 216.42 nm f=0.0124 =0.000 103 -> 114 -0.12825 103 -> 115 -0.15946 105 -> 114 0.13854 105 -> 115 0.20323 106 -> 114 0.29242 106 -> 115 0.37717 106 -> 117 -0.16558 106 -> 118 0.10265 107 -> 115 0.12671 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8635 eV 211.45 nm f=0.0285 =0.000 108 -> 114 0.10109 109 -> 114 0.10180 113 -> 117 -0.10118 113 -> 118 0.23388 113 -> 119 0.19201 113 -> 122 -0.19023 113 -> 124 -0.28606 113 -> 125 0.19422 113 -> 127 0.18642 113 -> 131 0.19547 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9214 eV 209.38 nm f=0.1155 =0.000 104 -> 115 0.19699 105 -> 114 0.10554 106 -> 114 -0.13886 107 -> 114 0.13484 108 -> 114 0.42755 109 -> 114 -0.17764 110 -> 114 0.18610 111 -> 114 -0.10235 112 -> 114 -0.11461 113 -> 117 0.19903 113 -> 133 -0.10887 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0243 eV 205.81 nm f=0.3455 =0.000 108 -> 114 -0.20134 109 -> 114 -0.31763 112 -> 120 -0.11546 113 -> 115 0.10456 113 -> 116 -0.18663 113 -> 117 0.38903 113 -> 119 0.13048 113 -> 124 -0.10117 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0581 eV 204.66 nm f=0.0123 =0.000 110 -> 115 0.16667 110 -> 116 0.38607 112 -> 120 0.42949 112 -> 123 -0.13595 113 -> 117 0.12405 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.3051 eV 196.64 nm f=0.0528 =0.000 101 -> 114 0.12464 103 -> 114 -0.17351 104 -> 114 0.12947 105 -> 114 0.19482 105 -> 115 -0.12886 106 -> 114 0.39060 106 -> 115 -0.24300 106 -> 133 -0.12720 107 -> 114 0.13365 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07483 -24.84089 -24.83151 -19.25827 -14.53024 Alpha occ. eigenvalues -- -14.46564 -14.45976 -14.44640 -14.43376 -10.39085 Alpha occ. eigenvalues -- -10.38673 -10.38290 -10.37910 -10.35838 -10.34994 Alpha occ. eigenvalues -- -10.34493 -10.34314 -10.34171 -10.33665 -10.33647 Alpha occ. eigenvalues -- -10.33193 -10.32683 -10.32626 -10.32150 -10.32070 Alpha occ. eigenvalues -- -10.31561 -10.31438 -10.31329 -10.31123 -10.30964 Alpha occ. eigenvalues -- -10.28594 -8.11463 -6.06272 -6.05909 -6.05622 Alpha occ. eigenvalues -- -1.35342 -1.34640 -1.19685 -1.15462 -1.09835 Alpha occ. eigenvalues -- -1.02658 -1.01828 -0.99461 -0.99390 -0.95693 Alpha occ. eigenvalues -- -0.93849 -0.92416 -0.91269 -0.88949 -0.87815 Alpha occ. eigenvalues -- -0.86965 -0.85107 -0.84155 -0.78304 -0.76823 Alpha occ. eigenvalues -- -0.75285 -0.74303 -0.73487 -0.73019 -0.71357 Alpha occ. eigenvalues -- -0.69932 -0.69643 -0.66720 -0.66511 -0.65101 Alpha occ. eigenvalues -- -0.64379 -0.64015 -0.62574 -0.62002 -0.60322 Alpha occ. eigenvalues -- -0.59256 -0.58773 -0.58044 -0.57449 -0.57175 Alpha occ. eigenvalues -- -0.56103 -0.55901 -0.54846 -0.54554 -0.54253 Alpha occ. eigenvalues -- -0.53387 -0.53194 -0.53067 -0.52459 -0.52089 Alpha occ. eigenvalues -- -0.51285 -0.50614 -0.50225 -0.49698 -0.48761 Alpha occ. eigenvalues -- -0.48043 -0.47518 -0.47364 -0.46655 -0.46291 Alpha occ. eigenvalues -- -0.45861 -0.45618 -0.45035 -0.44309 -0.43666 Alpha occ. eigenvalues -- -0.43123 -0.42942 -0.39614 -0.39021 -0.38201 Alpha occ. eigenvalues -- -0.37886 -0.37823 -0.37502 -0.35995 -0.35448 Alpha occ. eigenvalues -- -0.34910 -0.33296 -0.31603 Alpha virt. eigenvalues -- -0.01592 0.01739 0.02717 0.03378 0.03656 Alpha virt. eigenvalues -- 0.04171 0.04570 0.04593 0.05047 0.05161 Alpha virt. eigenvalues -- 0.05429 0.05927 0.06267 0.06788 0.06894 Alpha virt. eigenvalues -- 0.07131 0.07159 0.07511 0.07951 0.08265 Alpha virt. eigenvalues -- 0.08746 0.08969 0.09041 0.09463 0.09790 Alpha virt. eigenvalues -- 0.10035 0.10152 0.10489 0.10751 0.11316 Alpha virt. eigenvalues -- 0.11764 0.11846 0.12229 0.12648 0.12903 Alpha virt. eigenvalues -- 0.12927 0.13345 0.13528 0.14052 0.14190 Alpha virt. eigenvalues -- 0.14360 0.14625 0.15008 0.15179 0.15419 Alpha virt. eigenvalues -- 0.15483 0.15695 0.16017 0.16196 0.16589 Alpha virt. eigenvalues -- 0.16733 0.16955 0.17205 0.17372 0.17523 Alpha virt. eigenvalues -- 0.17609 0.17781 0.17902 0.18213 0.18283 Alpha virt. eigenvalues -- 0.18541 0.18734 0.19019 0.19417 0.19518 Alpha virt. eigenvalues -- 0.19624 0.19685 0.19800 0.20007 0.20303 Alpha virt. eigenvalues -- 0.20755 0.20994 0.21204 0.21300 0.21400 Alpha virt. eigenvalues -- 0.21792 0.21989 0.22261 0.22473 0.22676 Alpha virt. eigenvalues -- 0.22971 0.23309 0.23435 0.23543 0.23726 Alpha virt. eigenvalues -- 0.24033 0.24355 0.24429 0.24678 0.24784 Alpha virt. eigenvalues -- 0.25197 0.25402 0.25576 0.25983 0.26238 Alpha virt. eigenvalues -- 0.26382 0.26546 0.26840 0.27161 0.27318 Alpha virt. eigenvalues -- 0.27453 0.27633 0.28077 0.28326 0.28684 Alpha virt. eigenvalues -- 0.28925 0.29099 0.29251 0.29459 0.29926 Alpha virt. eigenvalues -- 0.30205 0.30501 0.30514 0.30845 0.31032 Alpha virt. eigenvalues -- 0.31233 0.31488 0.31627 0.31693 0.32049 Alpha virt. eigenvalues -- 0.32256 0.32382 0.32502 0.32736 0.32801 Alpha virt. eigenvalues -- 0.32977 0.33314 0.33425 0.33667 0.33895 Alpha virt. eigenvalues -- 0.34198 0.34305 0.34373 0.34607 0.34937 Alpha virt. eigenvalues -- 0.35188 0.35354 0.35523 0.35757 0.36052 Alpha virt. eigenvalues -- 0.36257 0.36416 0.36814 0.37071 0.37320 Alpha virt. eigenvalues -- 0.37605 0.37690 0.38238 0.38498 0.38620 Alpha virt. eigenvalues -- 0.39370 0.39510 0.39636 0.39963 0.40314 Alpha virt. eigenvalues -- 0.40439 0.40635 0.41057 0.41446 0.41664 Alpha virt. eigenvalues -- 0.42140 0.42294 0.42395 0.42998 0.43176 Alpha virt. eigenvalues -- 0.43627 0.44172 0.44320 0.44582 0.45118 Alpha virt. eigenvalues -- 0.45296 0.45470 0.45988 0.46596 0.46935 Alpha virt. eigenvalues -- 0.47246 0.47726 0.47798 0.48005 0.48344 Alpha virt. eigenvalues -- 0.48588 0.48712 0.48831 0.49314 0.49669 Alpha virt. eigenvalues -- 0.50082 0.50476 0.50896 0.51273 0.51976 Alpha virt. eigenvalues -- 0.52056 0.52179 0.52381 0.52854 0.53191 Alpha virt. eigenvalues -- 0.53460 0.54020 0.54105 0.54288 0.54856 Alpha virt. eigenvalues -- 0.54929 0.55013 0.55580 0.56254 0.56498 Alpha virt. eigenvalues -- 0.56616 0.56878 0.56968 0.57813 0.58075 Alpha virt. eigenvalues -- 0.58405 0.58754 0.58926 0.59353 0.59669 Alpha virt. eigenvalues -- 0.60209 0.60656 0.60786 0.61339 0.61717 Alpha virt. eigenvalues -- 0.62203 0.62290 0.63009 0.63221 0.63392 Alpha virt. eigenvalues -- 0.63661 0.63946 0.64884 0.65240 0.65349 Alpha virt. eigenvalues -- 0.65741 0.66245 0.66558 0.66922 0.67023 Alpha virt. eigenvalues -- 0.67266 0.67556 0.67887 0.68503 0.68864 Alpha virt. eigenvalues -- 0.69202 0.69542 0.69659 0.70414 0.70684 Alpha virt. eigenvalues -- 0.70751 0.71313 0.71552 0.72071 0.72202 Alpha virt. eigenvalues -- 0.72635 0.72850 0.72960 0.73534 0.73729 Alpha virt. eigenvalues -- 0.74229 0.74711 0.74778 0.75027 0.75372 Alpha virt. eigenvalues -- 0.75566 0.75929 0.76259 0.76621 0.76963 Alpha virt. eigenvalues -- 0.77409 0.77986 0.78313 0.78349 0.79128 Alpha virt. eigenvalues -- 0.79521 0.79920 0.80196 0.80418 0.80811 Alpha virt. eigenvalues -- 0.81184 0.81418 0.81495 0.81698 0.82111 Alpha virt. eigenvalues -- 0.82225 0.82781 0.83060 0.83614 0.83624 Alpha virt. eigenvalues -- 0.83965 0.84271 0.84660 0.85026 0.85148 Alpha virt. eigenvalues -- 0.85441 0.86017 0.86091 0.86848 0.86896 Alpha virt. eigenvalues -- 0.87158 0.87622 0.88068 0.88663 0.88749 Alpha virt. eigenvalues -- 0.88996 0.89282 0.89635 0.89860 0.90176 Alpha virt. eigenvalues -- 0.90492 0.90899 0.91174 0.91419 0.91768 Alpha virt. eigenvalues -- 0.92403 0.92521 0.93304 0.93372 0.93963 Alpha virt. eigenvalues -- 0.94491 0.94829 0.95042 0.95524 0.95763 Alpha virt. eigenvalues -- 0.96024 0.96495 0.96677 0.96736 0.97207 Alpha virt. eigenvalues -- 0.97292 0.97552 0.97755 0.98018 0.98507 Alpha virt. eigenvalues -- 0.98781 0.99192 0.99835 1.00128 1.00594 Alpha virt. eigenvalues -- 1.00768 1.01027 1.01422 1.02136 1.02294 Alpha virt. eigenvalues -- 1.02642 1.02921 1.03150 1.03341 1.03745 Alpha virt. eigenvalues -- 1.04188 1.04703 1.05312 1.05399 1.05638 Alpha virt. eigenvalues -- 1.06151 1.06634 1.07035 1.07402 1.07664 Alpha virt. eigenvalues -- 1.07756 1.08307 1.08630 1.09236 1.09743 Alpha virt. eigenvalues -- 1.10300 1.10474 1.10950 1.11227 1.11667 Alpha virt. eigenvalues -- 1.12479 1.12798 1.13089 1.13380 1.13588 Alpha virt. eigenvalues -- 1.14058 1.14941 1.15129 1.15507 1.15935 Alpha virt. eigenvalues -- 1.16523 1.17365 1.17822 1.17994 1.18561 Alpha virt. eigenvalues -- 1.18887 1.19386 1.19594 1.20164 1.20385 Alpha virt. eigenvalues -- 1.21126 1.21966 1.23018 1.23403 1.24184 Alpha virt. eigenvalues -- 1.24243 1.24626 1.25253 1.25687 1.26344 Alpha virt. eigenvalues -- 1.26562 1.26861 1.27636 1.28042 1.28444 Alpha virt. eigenvalues -- 1.29115 1.29266 1.29945 1.30505 1.30805 Alpha virt. eigenvalues -- 1.31509 1.32145 1.32595 1.33182 1.33393 Alpha virt. eigenvalues -- 1.34078 1.34771 1.35340 1.35698 1.36252 Alpha virt. eigenvalues -- 1.37449 1.37677 1.38171 1.38750 1.38925 Alpha virt. eigenvalues -- 1.40010 1.40585 1.41651 1.41881 1.42603 Alpha virt. eigenvalues -- 1.42779 1.43362 1.43601 1.44168 1.44741 Alpha virt. eigenvalues -- 1.44924 1.46906 1.47302 1.47694 1.48089 Alpha virt. eigenvalues -- 1.48587 1.49536 1.49664 1.50333 1.50426 Alpha virt. eigenvalues -- 1.51078 1.51909 1.51953 1.52198 1.52349 Alpha virt. eigenvalues -- 1.53251 1.53834 1.54633 1.54883 1.55495 Alpha virt. eigenvalues -- 1.56010 1.56513 1.57282 1.57523 1.58203 Alpha virt. eigenvalues -- 1.58529 1.59637 1.60200 1.60380 1.60776 Alpha virt. eigenvalues -- 1.61332 1.61592 1.62541 1.64243 1.64787 Alpha virt. eigenvalues -- 1.65655 1.65944 1.66102 1.66303 1.67930 Alpha virt. eigenvalues -- 1.68406 1.68798 1.69867 1.71031 1.71901 Alpha virt. eigenvalues -- 1.72941 1.73509 1.75059 1.75495 1.75674 Alpha virt. eigenvalues -- 1.76527 1.77113 1.77653 1.79142 1.79786 Alpha virt. eigenvalues -- 1.80218 1.81095 1.81343 1.82011 1.82560 Alpha virt. eigenvalues -- 1.84136 1.85245 1.85940 1.86209 1.87398 Alpha virt. eigenvalues -- 1.87810 1.88235 1.88884 1.89821 1.90386 Alpha virt. eigenvalues -- 1.91905 1.92764 1.93282 1.94590 1.95260 Alpha virt. eigenvalues -- 1.96041 1.96307 1.97204 1.97275 1.98563 Alpha virt. eigenvalues -- 1.98779 1.99427 2.01360 2.02618 2.04065 Alpha virt. eigenvalues -- 2.04739 2.05211 2.07058 2.07993 2.08247 Alpha virt. eigenvalues -- 2.08568 2.09888 2.10502 2.10786 2.12828 Alpha virt. eigenvalues -- 2.13042 2.13463 2.14557 2.14991 2.15729 Alpha virt. eigenvalues -- 2.16974 2.17502 2.18429 2.18849 2.19338 Alpha virt. eigenvalues -- 2.20032 2.21413 2.23178 2.23896 2.24757 Alpha virt. eigenvalues -- 2.25174 2.26163 2.27297 2.27517 2.28695 Alpha virt. eigenvalues -- 2.30178 2.31798 2.33545 2.34071 2.35648 Alpha virt. eigenvalues -- 2.36040 2.37716 2.38902 2.39159 2.39803 Alpha virt. eigenvalues -- 2.41527 2.42803 2.44244 2.45070 2.45618 Alpha virt. eigenvalues -- 2.46348 2.47477 2.48530 2.49684 2.50061 Alpha virt. eigenvalues -- 2.51052 2.53458 2.53807 2.54424 2.56066 Alpha virt. eigenvalues -- 2.56421 2.58115 2.58803 2.59837 2.61361 Alpha virt. eigenvalues -- 2.62127 2.62615 2.63228 2.64113 2.64473 Alpha virt. eigenvalues -- 2.65811 2.67436 2.68739 2.69601 2.70615 Alpha virt. eigenvalues -- 2.72592 2.73708 2.74889 2.76232 2.76593 Alpha virt. eigenvalues -- 2.77616 2.78683 2.79893 2.83043 2.83956 Alpha virt. eigenvalues -- 2.85957 2.87692 2.88300 2.92040 2.92171 Alpha virt. eigenvalues -- 2.92883 2.94273 2.97426 2.97720 2.98301 Alpha virt. eigenvalues -- 2.98568 2.98815 3.00054 3.00543 3.01153 Alpha virt. eigenvalues -- 3.01718 3.02707 3.03387 3.03937 3.04840 Alpha virt. eigenvalues -- 3.05401 3.05650 3.06903 3.07236 3.07809 Alpha virt. eigenvalues -- 3.10600 3.11359 3.12690 3.12865 3.13613 Alpha virt. eigenvalues -- 3.15947 3.16408 3.18019 3.18839 3.19881 Alpha virt. eigenvalues -- 3.20025 3.21377 3.22691 3.22711 3.23333 Alpha virt. eigenvalues -- 3.23958 3.24689 3.26301 3.26966 3.27647 Alpha virt. eigenvalues -- 3.28179 3.28591 3.30473 3.31498 3.32004 Alpha virt. eigenvalues -- 3.33352 3.34376 3.35392 3.36065 3.36729 Alpha virt. eigenvalues -- 3.37974 3.38388 3.38712 3.39892 3.40224 Alpha virt. eigenvalues -- 3.42063 3.42340 3.42805 3.43815 3.44687 Alpha virt. eigenvalues -- 3.45147 3.45467 3.45901 3.47043 3.48584 Alpha virt. eigenvalues -- 3.48836 3.49239 3.49613 3.50069 3.50466 Alpha virt. eigenvalues -- 3.51225 3.51810 3.52407 3.53061 3.53146 Alpha virt. eigenvalues -- 3.53867 3.54471 3.55100 3.55847 3.56657 Alpha virt. eigenvalues -- 3.56887 3.57191 3.57811 3.58179 3.58661 Alpha virt. eigenvalues -- 3.59478 3.61013 3.61340 3.61480 3.62441 Alpha virt. eigenvalues -- 3.63019 3.64001 3.64668 3.65026 3.66097 Alpha virt. eigenvalues -- 3.66573 3.67083 3.67989 3.68227 3.68672 Alpha virt. eigenvalues -- 3.69320 3.69635 3.69871 3.70734 3.70968 Alpha virt. eigenvalues -- 3.71977 3.72273 3.72805 3.73444 3.74308 Alpha virt. eigenvalues -- 3.74471 3.75034 3.75627 3.76727 3.76784 Alpha virt. eigenvalues -- 3.77567 3.78578 3.78597 3.78926 3.79871 Alpha virt. eigenvalues -- 3.80613 3.80798 3.81131 3.81767 3.83066 Alpha virt. eigenvalues -- 3.83112 3.84413 3.85866 3.86413 3.86822 Alpha virt. eigenvalues -- 3.87161 3.87441 3.87902 3.89314 3.90261 Alpha virt. eigenvalues -- 3.90847 3.91988 3.92889 3.93671 3.94206 Alpha virt. eigenvalues -- 3.94981 3.96385 3.96725 3.97367 3.97471 Alpha virt. eigenvalues -- 3.98898 3.99028 4.00311 4.01543 4.01765 Alpha virt. eigenvalues -- 4.02714 4.04402 4.06276 4.07389 4.07679 Alpha virt. eigenvalues -- 4.10096 4.10410 4.11708 4.11972 4.13199 Alpha virt. eigenvalues -- 4.14018 4.15172 4.16112 4.16320 4.17237 Alpha virt. eigenvalues -- 4.17446 4.17822 4.18824 4.20268 4.21402 Alpha virt. eigenvalues -- 4.22356 4.22732 4.24976 4.25769 4.26404 Alpha virt. eigenvalues -- 4.27826 4.29105 4.29543 4.31410 4.32899 Alpha virt. eigenvalues -- 4.34713 4.35028 4.39941 4.41670 4.42632 Alpha virt. eigenvalues -- 4.46144 4.49481 4.51499 4.53829 4.60780 Alpha virt. eigenvalues -- 4.61263 4.62145 4.64151 4.66510 4.69070 Alpha virt. eigenvalues -- 4.74687 4.77906 4.79182 4.85098 4.88886 Alpha virt. eigenvalues -- 4.90391 4.91931 4.92049 4.93984 4.95697 Alpha virt. eigenvalues -- 4.99594 5.06044 5.08825 5.11875 5.12972 Alpha virt. eigenvalues -- 5.15620 5.16256 5.17565 5.19849 5.20590 Alpha virt. eigenvalues -- 5.21485 5.22765 5.24353 5.27026 5.28413 Alpha virt. eigenvalues -- 5.31186 5.32406 5.36561 5.38845 5.39795 Alpha virt. eigenvalues -- 5.42017 5.44667 5.47274 5.51337 5.57267 Alpha virt. eigenvalues -- 5.62990 5.64237 5.70917 5.73483 5.80147 Alpha virt. eigenvalues -- 5.84776 5.90380 6.05567 6.07664 6.47674 Alpha virt. eigenvalues -- 6.55039 6.62423 6.73936 6.89545 6.95712 Alpha virt. eigenvalues -- 7.10246 7.23247 7.27610 7.39187 7.62261 Alpha virt. eigenvalues -- 8.27400 8.35390 8.36239 8.36915 8.39597 Alpha virt. eigenvalues -- 8.39721 8.44759 8.45263 8.46831 8.47272 Alpha virt. eigenvalues -- 8.49709 8.50949 8.51934 8.52887 8.53259 Alpha virt. eigenvalues -- 8.56160 8.58618 8.59048 8.59806 8.60789 Alpha virt. eigenvalues -- 8.61560 8.62145 8.63309 8.64716 8.65213 Alpha virt. eigenvalues -- 8.66463 8.67813 8.68466 8.69461 8.72073 Alpha virt. eigenvalues -- 8.75667 8.76630 8.77070 8.78922 8.79920 Alpha virt. eigenvalues -- 8.81261 8.81436 8.84525 8.85768 8.86560 Alpha virt. eigenvalues -- 8.87405 8.88661 8.89651 8.91950 8.94345 Alpha virt. eigenvalues -- 8.95023 8.97241 8.98502 9.01053 9.01835 Alpha virt. eigenvalues -- 9.05490 9.08470 9.18352 9.25374 9.29365 Alpha virt. eigenvalues -- 9.32003 9.35745 9.38787 9.61292 9.69097 Alpha virt. eigenvalues -- 9.86617 9.91279 17.48581 17.87656 17.99257 Alpha virt. eigenvalues -- 23.83912 23.87380 23.99470 24.05011 24.11923 Alpha virt. eigenvalues -- 24.14330 24.15999 24.16672 24.17466 24.19678 Alpha virt. eigenvalues -- 24.20599 24.21267 24.22668 24.24355 24.27851 Alpha virt. eigenvalues -- 24.29683 24.31798 24.32602 24.33906 24.38038 Alpha virt. eigenvalues -- 24.39175 24.43015 35.75331 35.76676 35.87151 Alpha virt. eigenvalues -- 35.88596 36.01269 50.32366 67.01712 67.05544 Alpha virt. eigenvalues -- 189.58080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.780813 -0.006888 0.000006 0.018681 -0.015992 -0.002343 2 F -0.006888 9.253641 0.000171 -0.003604 -0.000823 -0.001439 3 F 0.000006 0.000171 9.316869 0.002922 0.000786 0.000118 4 O 0.018681 -0.003604 0.002922 8.499360 0.056142 -0.039100 5 N -0.015992 -0.000823 0.000786 0.056142 6.655288 -0.165908 6 N -0.002343 -0.001439 0.000118 -0.039100 -0.165908 7.326174 7 N 0.000284 -0.000326 0.001184 -0.004750 0.036019 -0.021241 8 N -0.216792 0.000022 -0.000024 0.026574 -0.006814 0.003306 9 N 0.000046 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005287 -0.002219 0.001254 0.014007 -0.010230 0.325278 11 C -0.010737 -0.006957 -0.014328 -0.034514 0.280985 -0.167884 12 C 0.182208 -0.067361 -0.000567 0.003744 -0.390969 -0.083050 13 C 0.143711 -0.110302 -0.036658 0.097630 -0.112652 0.001507 14 C 0.201976 -0.024899 0.003699 -0.031542 -0.012331 -0.035824 15 C -0.147513 -0.029603 -0.003253 0.085539 -0.005209 0.000916 16 C -1.497329 0.026021 0.000140 0.045241 0.010301 -0.005199 17 C -3.190632 -0.002037 -0.000003 -0.055228 0.012738 0.017246 18 C 2.757974 0.005252 0.000014 -0.022528 -0.001130 -0.015041 19 C -0.014697 -0.000000 -0.000000 -0.000271 -0.000145 0.000158 20 C 0.281044 -0.000037 -0.000001 0.001766 -0.001873 0.001760 21 C -0.209774 -0.000018 -0.000000 -0.001528 0.000088 0.002360 22 C -0.035503 -0.000002 -0.000000 0.001860 -0.000622 0.000803 23 C -0.031912 -0.000001 0.000000 0.000635 -0.000642 0.000323 24 C -0.056794 -0.000000 0.000001 -0.002363 0.002113 -0.001757 25 C 0.315308 0.000102 -0.000002 0.029063 -0.001835 -0.008603 26 C -0.049212 0.022826 -0.072301 -0.087902 0.042574 0.110120 27 C 0.046329 0.018482 -0.036393 -0.069396 0.148860 0.043419 28 C 0.019362 0.000171 0.325025 0.071841 0.050080 -0.008386 29 C -0.005842 0.080626 -0.190056 0.031304 0.024737 0.015331 30 C -0.022790 -0.010021 0.033837 -0.010163 0.046011 -0.017087 31 C -0.097840 0.163159 0.014552 -0.050023 0.106423 -0.007062 32 H 0.000358 -0.000047 -0.000034 0.001247 0.012473 -0.044733 33 H -0.000247 0.002558 -0.001818 -0.002057 -0.074805 0.006790 34 H 0.006463 -0.001464 0.000540 0.025801 -0.072677 0.102819 35 H -0.152637 0.018415 0.000172 -0.014927 -0.003938 -0.007572 36 H -0.185646 -0.000041 -0.000000 -0.000104 -0.000715 0.000518 37 H 0.011340 0.000004 0.000000 -0.000349 0.000292 -0.000194 38 H 0.000433 -0.000000 -0.000000 0.000037 0.000000 0.000014 39 H 0.000067 0.000000 -0.000000 -0.000280 -0.000078 0.000376 40 H 0.000893 0.000048 -0.000009 0.004421 0.003610 -0.007162 41 H -0.000582 -0.001438 -0.025290 -0.005388 0.010375 -0.014196 42 H 0.000025 -0.001224 -0.014769 -0.000418 0.000094 -0.000136 43 H 0.000950 -0.025435 -0.001168 0.000125 -0.001242 0.000117 44 H -0.007959 0.004978 -0.000097 0.008574 0.025900 -0.011302 45 H -0.078222 -0.002625 0.000031 -0.008023 -0.082449 0.026453 46 H -0.004949 -0.001637 0.000597 -0.013633 -0.002516 0.001757 47 H 0.000709 0.000578 -0.000185 -0.000581 -0.000313 0.000303 48 H 0.002893 0.002397 -0.001109 0.003697 0.001542 -0.001537 7 8 9 10 11 12 1 S 0.000284 -0.216792 0.000046 0.005287 -0.010737 0.182208 2 F -0.000326 0.000022 0.000000 -0.002219 -0.006957 -0.067361 3 F 0.001184 -0.000024 0.000000 0.001254 -0.014328 -0.000567 4 O -0.004750 0.026574 0.000000 0.014007 -0.034514 0.003744 5 N 0.036019 -0.006814 0.000000 -0.010230 0.280985 -0.390969 6 N -0.021241 0.003306 0.000000 0.325278 -0.167884 -0.083050 7 N 6.922518 -0.000205 0.000000 0.314330 0.164270 0.066212 8 N -0.000205 7.121789 0.000030 0.001138 0.003629 0.165174 9 N 0.000000 0.000030 6.855348 0.000000 -0.000000 -0.000002 10 C 0.314330 0.001138 0.000000 5.015257 -0.316152 0.001918 11 C 0.164270 0.003629 -0.000000 -0.316152 6.359829 -1.222871 12 C 0.066212 0.165174 -0.000002 0.001918 -1.222871 12.813660 13 C 0.009136 0.000595 -0.000009 -0.059418 0.355017 -2.125232 14 C 0.009920 -0.247331 0.000023 -0.027532 -0.054042 0.807518 15 C 0.000880 0.102263 -0.000000 0.001517 -0.014970 -0.211971 16 C 0.004282 0.422524 -0.000154 -0.015253 0.016050 0.211009 17 C -0.000470 0.126876 -0.000147 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-0.000546 34 H -0.001029 0.000144 0.001263 -0.033954 -0.035516 -0.000251 35 H -0.000157 -0.000003 0.000022 -0.002592 -0.001678 -0.000443 36 H -0.032081 0.001830 -0.000265 -0.000275 0.000077 0.000000 37 H 0.676527 -0.014717 0.001755 -0.002956 0.000011 0.000000 38 H -0.014717 0.619329 -0.000989 0.001948 -0.000002 0.000000 39 H 0.001755 -0.000989 0.615702 -0.016209 -0.000036 -0.000000 40 H -0.002956 0.001948 -0.016209 0.685749 0.001641 0.000007 41 H 0.000011 -0.000002 -0.000036 0.001641 0.650092 0.002598 42 H 0.000000 0.000000 -0.000000 0.000007 0.002598 0.638789 43 H -0.000000 0.000000 -0.000000 0.000002 0.001044 0.003665 44 H 0.000230 -0.000011 -0.000001 0.000699 0.001090 -0.000173 45 H 0.000581 -0.000162 -0.000030 -0.003519 -0.005438 -0.000251 46 H 0.000401 -0.000041 0.000303 -0.007684 -0.002157 -0.000100 47 H -0.000439 0.000035 -0.000053 0.002003 -0.000039 0.000101 48 H 0.000012 -0.000000 -0.000018 0.000780 -0.000915 -0.000640 43 44 45 46 47 48 1 S 0.000950 -0.007959 -0.078222 -0.004949 0.000709 0.002893 2 F -0.025435 0.004978 -0.002625 -0.001637 0.000578 0.002397 3 F -0.001168 -0.000097 0.000031 0.000597 -0.000185 -0.001109 4 O 0.000125 0.008574 -0.008023 -0.013633 -0.000581 0.003697 5 N -0.001242 0.025900 -0.082449 -0.002516 -0.000313 0.001542 6 N 0.000117 -0.011302 0.026453 0.001757 0.000303 -0.001537 7 N 0.000130 -0.006514 0.004846 0.000009 0.000060 0.000193 8 N -0.000114 0.013896 -0.027197 -0.011216 0.007101 0.004843 9 N -0.000000 -0.000000 -0.000007 0.000000 0.000000 -0.000000 10 C -0.000099 0.001832 -0.029981 -0.001400 0.000298 0.001127 11 C 0.000904 0.050122 0.013631 0.004595 -0.001055 -0.008571 12 C 0.001981 0.387046 0.244378 -0.018106 -0.027199 0.015219 13 C 0.005371 -0.139274 -0.040177 -0.008496 -0.016374 0.013653 14 C -0.003611 0.026836 0.059370 0.008338 -0.078072 -0.135162 15 C 0.004060 0.003959 -0.063976 0.326004 0.528472 0.487550 16 C -0.002983 -0.000658 0.178118 0.019511 0.010190 -0.072705 17 C -0.000030 -0.005896 0.064344 -0.007073 0.008559 -0.008087 18 C -0.000475 0.000971 -0.077905 -0.012069 -0.026259 0.001316 19 C 0.000000 0.000084 0.001516 0.000092 -0.000040 -0.000004 20 C -0.000015 -0.001374 0.005382 -0.000658 -0.002726 0.002361 21 C -0.000012 -0.000694 0.000849 0.002427 -0.002288 0.000154 22 C -0.000001 -0.000148 -0.001190 0.000652 -0.000269 0.000076 23 C 0.000000 0.000112 0.003881 0.000712 -0.000253 -0.000076 24 C 0.000005 0.000847 0.004084 -0.001175 0.001646 -0.001224 25 C 0.000017 0.001987 -0.016947 0.005072 0.001638 -0.001767 26 C 0.008447 -0.020035 -0.048794 0.038877 0.011297 0.015365 27 C 0.008172 -0.003643 0.006004 0.016133 -0.006529 0.024126 28 C -0.018741 -0.004815 0.005021 -0.005758 -0.007933 -0.004422 29 C -0.084880 0.008688 -0.000979 -0.002389 0.002488 0.010741 30 C 0.383608 0.040703 -0.014710 0.001114 0.004444 0.015100 31 C -0.026521 0.020870 -0.028360 -0.004831 0.013819 0.050275 32 H -0.000041 0.001703 -0.004477 -0.000128 0.000011 0.000043 33 H -0.000618 -0.020483 0.017790 0.000243 -0.000282 -0.000755 34 H 0.000041 -0.007525 0.025090 0.009493 0.000434 -0.003172 35 H -0.006071 -0.025035 0.027873 0.007814 -0.034736 -0.018376 36 H -0.000002 -0.000720 -0.001840 -0.000704 0.001465 -0.000369 37 H -0.000000 0.000230 0.000581 0.000401 -0.000439 0.000012 38 H 0.000000 -0.000011 -0.000162 -0.000041 0.000035 -0.000000 39 H -0.000000 -0.000001 -0.000030 0.000303 -0.000053 -0.000018 40 H 0.000002 0.000699 -0.003519 -0.007684 0.002003 0.000780 41 H 0.001044 0.001090 -0.005438 -0.002157 -0.000039 -0.000915 42 H 0.003665 -0.000173 -0.000251 -0.000100 0.000101 -0.000640 43 H 0.662807 -0.002661 0.000547 0.000312 0.000161 -0.001506 44 H -0.002661 0.699698 -0.103730 -0.003166 0.001375 0.002617 45 H 0.000547 -0.103730 0.795688 0.008267 -0.005098 -0.005609 46 H 0.000312 -0.003166 0.008267 0.634735 -0.027100 -0.040969 47 H 0.000161 0.001375 -0.005098 -0.027100 0.577096 -0.005840 48 H -0.001506 0.002617 -0.005609 -0.040969 -0.005840 0.601910 Mulliken charges: 1 1 S -0.734327 2 F -0.299001 3 F -0.303854 4 O -0.571536 5 N 0.438476 6 N -0.321206 7 N -0.436696 8 N -0.133866 9 N -0.251990 10 C 0.307137 11 C 0.189306 12 C -0.497919 13 C -0.146722 14 C -0.104453 15 C -0.440829 16 C 1.146197 17 C 0.723675 18 C -0.388055 19 C -0.833186 20 C 0.602295 21 C -0.126825 22 C -0.287686 23 C 1.056942 24 C -0.419676 25 C 0.013131 26 C 0.338412 27 C -0.224171 28 C -0.028474 29 C 0.095446 30 C -0.223149 31 C 0.229888 32 H 0.027647 33 H 0.037391 34 H 0.542228 35 H 0.106538 36 H 0.038932 37 H 0.035393 38 H 0.075285 39 H 0.088855 40 H 0.003847 41 H 0.059275 42 H 0.089795 43 H 0.093760 44 H 0.061099 45 H 0.157950 46 H 0.090497 47 H 0.069381 48 H 0.054841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.734327 2 F -0.299001 3 F -0.303854 4 O -0.029309 5 N 0.438476 6 N -0.321206 7 N -0.436696 8 N -0.133866 9 N -0.251990 10 C 0.334784 11 C 0.226697 12 C -0.278870 13 C -0.146722 14 C 0.002086 15 C -0.226111 16 C 1.146197 17 C 0.762607 18 C -0.388055 19 C -0.833186 20 C 0.602295 21 C -0.091431 22 C -0.212401 23 C 1.056942 24 C -0.330820 25 C 0.016978 26 C 0.338412 27 C -0.164896 28 C -0.028474 29 C 0.185241 30 C -0.129388 31 C 0.229888 Electronic spatial extent (au): = 99859.1517 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3017 Y= 0.6866 Z= -2.9525 Tot= 11.7011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.0240 YY= -196.1422 ZZ= -232.9360 XY= -92.3986 XZ= -85.0220 YZ= -5.3654 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6768 YY= 14.5585 ZZ= -22.2352 XY= -92.3986 XZ= -85.0220 YZ= -5.3654 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -305.4821 YYY= -5113.0174 ZZZ= -3915.2135 XYY= -959.0252 XXY= -1694.4717 XXZ= -1218.5237 XZZ= -962.2270 YZZ= -1560.6312 YYZ= -1193.9678 XYZ= -528.3273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4191.8428 YYYY= -93810.8019 ZZZZ= -59103.4253 XXXY= -2245.6465 XXXZ= -2846.5488 YYYX= -11259.7419 YYYZ= -27105.9879 ZZZX= -12097.3258 ZZZY= -24026.9653 XXYY= -16284.0458 XXZZ= -10964.4971 YYZZ= -21691.3260 XXYZ= -8475.2531 YYXZ= -4674.4058 ZZXY= -5211.2818 N-N= 3.126508060760D+03 E-N=-1.046113872752D+04 KE= 1.789346305922D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\03-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,0,-2 .99177,7.92593,6.672879\F,0,-2.016731,10.808386,2.83641\F,0,2.401833,9 .484241,-0.008825\O,0,1.073537,8.395173,4.459977\N,0,1.118819,11.16271 7,5.088451\N,0,2.141139,10.899693,5.933426\N,0,2.71665,12.529612,4.474 721\N,0,-0.509362,7.35822,6.484853\N,0,3.786682,4.284873,11.984565\C,0 ,3.070478,11.743873,5.526176\C,0,1.482742,12.129588,4.227293\C,0,-0.10 5863,10.394599,5.141453\C,0,-0.065428,9.168565,4.188089\C,0,-1.36392,8 .315555,4.368362\C,0,-1.368355,7.099412,3.430987\C,0,-1.496648,7.85681 4,5.797018\C,0,-2.20805,7.236903,8.038216\C,0,-0.889387,7.009057,7.764 256\C,0,2.996929,4.748074,11.272886\C,0,0.111153,6.432789,8.68173\C,0, -0.107165,6.404017,10.064304\C,0,0.833368,5.849605,10.917471\C,0,2.017 889,5.320628,10.392513\C,0,2.251829,5.352579,9.013691\C,0,1.302059,5.9 05801,8.169085\C,0,0.056814,9.65438,2.746424\C,0,1.182311,9.332426,1.9 90226\C,0,1.304646,9.809474,0.695281\C,0,0.34083,10.608754,0.103111\C, 0,-0.787648,10.936441,0.84631\C,0,-0.908128,10.458265,2.139702\H,0,4.0 35991,11.799243,6.008478\H,0,0.825767,12.505547,3.456208\H,0,0.919303, 7.960275,5.317117\H,0,-2.220497,8.950673,4.131651\H,0,-2.756246,7.0233 78,8.94359\H,0,-1.010082,6.833054,10.48481\H,0,0.659212,5.832669,11.98 716\H,0,3.171058,4.943708,8.610118\H,0,1.477396,5.927403,7.100011\H,0, 1.958701,8.715593,2.422267\H,0,0.471856,10.964769,-0.911448\H,0,-1.573 584,11.558395,0.434848\H,0,-0.94483,11.045793,4.893639\H,0,-0.215945,1 0.058803,6.173021\H,0,-0.485762,6.482549,3.612138\H,0,-2.261964,6.4936 06,3.598133\H,0,-1.360989,7.421107,2.387173\\Version=ES64L-G16RevA.03\ HF=-1795.3934479\RMSD=4.487e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 1 days 11 hours 31 minutes 9.7 seconds. Elapsed time: 0 days 8 hours 53 minutes 22.7 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 11:24:15 2024.