Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_n-hexane_UV.com Output=isavuconazole_2113413_APF_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-126926.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= 126928. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_APF_n-hexane_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-hex ane) ---------------------------------------------------------------------- 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=142,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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; ------------------------------------- isavuconazole_2113413_APF_n-hexane_UV ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18443 5.3419 7.72389 F -0.32888 7.4233 1.44947 F 2.95771 10.17341 4.81321 O 2.71906 5.92862 5.0385 H 1.76868 5.75429 5.01308 N 5.16103 6.08511 1.61289 N 4.92207 8.14653 2.51909 N 4.74961 7.18971 3.45875 N 1.88418 7.71282 8.75383 N -0.10215 9.17208 15.94828 C 5.16571 7.43295 1.43502 C 4.89146 5.97068 2.89852 C 4.41933 7.53964 4.81629 C 2.921 7.32113 5.13865 C 2.01844 8.10816 4.1228 C 1.20683 7.40782 3.22455 C 0.44649 8.1127 2.30182 C 0.41221 9.51125 2.29626 C 1.25184 10.16643 3.16431 C 2.05852 9.50108 4.04055 C 2.56999 7.83782 6.47587 C 2.20613 7.11395 7.60058 C 1.74251 5.48993 9.35448 C 1.63356 6.82945 9.73529 C 1.26406 7.3095 11.07676 C 1.09004 6.42887 12.1532 C 0.7385 6.90364 13.40687 C 0.55568 8.27916 13.60482 C 0.73047 9.16873 12.53551 C 1.0816 8.68377 11.28601 C 0.19291 8.77249 14.89727 H 5.36017 7.90363 0.48096 H 4.78929 5.05407 3.46105 H 1.20043 6.32547 3.17742 H -0.31545 10.02025 1.66642 H 2.5822 8.91454 6.60794 H 1.57357 4.6082 9.9571 H 1.23494 5.36144 12.02338 H 0.60651 6.2173 14.23625 H 0.58927 10.23291 12.69111 H 1.21903 9.36342 10.45249 H 4.6797 8.58697 4.95661 H 5.00234 6.92086 5.50385 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184433 5.341901 7.723887 2 9 0 -0.328879 7.423297 1.449473 3 9 0 2.957713 10.173409 4.813210 4 8 0 2.719060 5.928616 5.038504 5 1 0 1.768680 5.754292 5.013082 6 7 0 5.161029 6.085107 1.612893 7 7 0 4.922068 8.146530 2.519087 8 7 0 4.749611 7.189715 3.458748 9 7 0 1.884176 7.712824 8.753834 10 7 0 -0.102150 9.172083 15.948276 11 6 0 5.165706 7.432955 1.435017 12 6 0 4.891459 5.970684 2.898519 13 6 0 4.419330 7.539638 4.816293 14 6 0 2.921003 7.321133 5.138649 15 6 0 2.018442 8.108159 4.122804 16 6 0 1.206825 7.407818 3.224552 17 6 0 0.446489 8.112701 2.301815 18 6 0 0.412212 9.511249 2.296262 19 6 0 1.251839 10.166431 3.164305 20 6 0 2.058523 9.501077 4.040548 21 6 0 2.569987 7.837819 6.475867 22 6 0 2.206129 7.113952 7.600575 23 6 0 1.742510 5.489932 9.354478 24 6 0 1.633563 6.829453 9.735287 25 6 0 1.264057 7.309499 11.076762 26 6 0 1.090040 6.428871 12.153199 27 6 0 0.738501 6.903637 13.406873 28 6 0 0.555680 8.279164 13.604818 29 6 0 0.730466 9.168734 12.535511 30 6 0 1.081596 8.683769 11.286014 31 6 0 0.192910 8.772494 14.897274 32 1 0 5.360167 7.903626 0.480964 33 1 0 4.789285 5.054066 3.461047 34 1 0 1.200432 6.325467 3.177421 35 1 0 -0.315450 10.020248 1.666424 36 1 0 2.582196 8.914535 6.607938 37 1 0 1.573566 4.608205 9.957102 38 1 0 1.234940 5.361445 12.023381 39 1 0 0.606508 6.217300 14.236247 40 1 0 0.589272 10.232912 12.691110 41 1 0 1.219034 9.363424 10.452488 42 1 0 4.679704 8.586974 4.956608 43 1 0 5.002338 6.920856 5.503853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072285 0.000000 3 F 5.693283 5.447892 0.000000 4 O 2.800240 4.940157 4.257462 0.000000 5 H 2.773334 4.459220 4.580649 0.966570 0.000000 6 N 6.837889 5.653012 5.640110 4.209811 4.814432 7 N 6.515407 5.407364 3.637297 4.014953 4.678319 8 N 5.309046 5.466517 3.734688 2.865159 3.655454 9 N 2.602349 7.637744 4.768173 4.205247 4.224028 10 N 9.356246 14.605648 11.591165 11.726143 11.608607 11 C 7.267075 5.494613 4.878269 4.608062 5.211549 12 C 5.568441 5.609077 5.006827 3.049692 3.777559 13 C 4.275385 5.821898 3.012156 2.352804 3.201895 14 C 3.338166 4.917539 2.871017 1.410643 1.949001 15 C 4.543956 3.622934 2.371529 2.465721 2.528965 16 C 5.046558 2.347239 3.638398 2.786631 2.499734 17 C 6.332191 1.342744 4.106077 4.174239 3.829001 18 C 7.069890 2.371879 3.640475 5.067218 4.830719 19 C 6.703403 3.600570 2.372539 4.860497 4.811660 20 C 5.557120 4.090297 1.362930 3.767586 3.881782 21 C 2.817057 5.817206 2.893050 2.394429 2.668879 22 C 1.776469 6.660181 4.206490 2.869203 2.955530 23 C 1.695888 8.397479 6.635871 4.446766 4.349516 24 C 2.561640 8.535722 6.096085 4.904037 4.844940 25 C 3.995035 9.758847 7.092428 6.362738 6.280249 26 C 4.690203 10.843061 8.448977 7.315931 7.203949 27 C 6.068449 12.016187 9.458718 8.654645 8.534518 28 C 6.772422 12.217502 9.308614 9.142594 9.036829 29 C 6.317468 11.272489 8.099626 8.405830 8.326058 30 C 5.007303 10.016774 6.901886 7.021648 6.957269 31 C 8.197110 13.525382 10.549647 10.567139 10.454178 32 H 8.313101 5.790852 5.449042 5.625592 6.169158 33 H 5.003989 5.987929 5.602738 2.745731 3.467446 34 H 4.754578 2.555353 4.535471 2.434615 2.004694 35 H 8.051658 2.606032 4.543051 6.109061 5.808795 36 H 3.763944 6.108020 2.224146 3.376028 3.632149 37 H 2.428728 9.160993 7.703699 5.219985 5.078870 38 H 4.403132 10.885968 8.837958 7.163295 7.041555 39 H 6.757737 12.877537 10.486782 9.441647 9.307620 40 H 7.151212 11.623740 8.226443 9.034674 8.966669 41 H 4.954786 9.338865 5.956554 6.584771 6.550960 42 H 4.941124 6.224150 2.345760 3.304194 4.062184 43 H 3.919469 6.716570 3.903406 2.532676 3.472502 6 7 8 9 10 6 N 0.000000 7 N 2.264455 0.000000 8 N 2.190115 1.352109 0.000000 9 N 8.023731 6.949026 6.043368 0.000000 10 N 15.579913 14.374896 13.544655 7.604928 0.000000 11 C 1.359543 1.320514 2.080334 8.025699 15.537360 12 C 1.318558 2.208894 1.349079 6.809076 14.334617 13 C 3.595490 2.428625 1.440299 4.686281 12.125581 14 C 4.356195 3.398183 2.486593 3.781269 11.376006 15 C 4.502027 3.317292 2.956991 4.649812 12.061121 16 C 4.470206 3.853104 3.557211 5.578960 12.911979 17 C 5.178092 4.480977 4.550523 6.622341 13.698511 18 C 5.895482 4.717087 5.055089 6.863035 13.665910 19 C 5.860533 4.238737 4.602385 6.137008 12.893872 20 C 5.214202 3.514190 3.594835 5.044136 12.106640 21 C 5.782215 4.613426 3.778069 2.382246 9.932125 22 C 6.755908 5.853551 4.861046 1.338771 8.902144 23 C 8.483669 7.993102 6.833122 2.306966 7.774264 24 C 8.886526 8.038812 7.016729 1.344024 6.863079 25 C 10.307781 9.344275 8.378399 2.437871 5.391418 26 C 11.304387 10.509563 9.463869 3.719525 4.832095 27 C 12.622468 11.729915 10.730146 4.859848 3.508742 28 C 13.031861 11.915384 11.032619 5.061392 2.592651 29 C 12.183687 10.906107 10.122138 4.213289 3.512866 30 C 10.814994 9.586285 8.772264 2.828216 4.834914 31 C 14.435340 13.265605 12.414048 6.459500 1.162470 32 H 2.151263 2.098780 3.122442 8.975483 16.452466 33 H 2.148700 3.235468 2.136019 6.597139 14.029080 34 H 4.265190 4.195265 3.663706 5.786938 13.148942 35 H 6.743888 5.627561 6.072824 7.771354 14.308605 36 H 6.293371 4.773210 4.194054 2.556601 9.721829 37 H 9.202008 8.891360 7.679848 3.344098 7.715645 38 H 11.149714 10.568028 9.436547 4.079268 5.631480 39 H 13.420514 12.634786 11.587294 5.824593 3.487690 40 H 12.681961 11.251496 10.573835 4.850749 3.494646 41 H 10.218861 8.839239 8.130337 2.460146 5.655601 42 H 4.203741 2.488823 2.049586 4.795627 12.001052 43 H 3.982867 3.227623 2.078127 4.573021 11.841022 11 12 13 14 15 11 C 0.000000 12 C 2.086932 0.000000 13 C 3.464316 2.522376 0.000000 14 C 4.332215 3.274842 1.548109 0.000000 15 C 4.193491 3.784429 2.562890 1.570340 0.000000 16 C 4.344630 3.968398 3.587646 2.570931 1.398591 17 C 4.846071 4.970116 4.736504 3.846742 2.405630 18 C 5.258969 5.741251 5.127846 4.378333 2.808005 19 C 5.077468 5.560735 4.434197 3.844459 2.396432 20 C 4.551978 4.668344 3.165823 2.588794 1.395920 21 C 5.684351 4.655410 2.502632 1.475916 2.431911 22 C 6.846529 5.534202 3.582135 2.571974 3.621956 23 C 8.843725 7.199056 5.653475 4.745035 5.856762 24 C 9.040726 7.621861 5.697487 4.798784 5.769158 25 C 10.401988 9.046222 7.014427 6.164965 7.040205 26 C 11.510806 10.015479 8.133152 7.304277 8.256463 27 C 12.775197 11.337679 9.367554 8.561609 9.448971 28 C 13.041183 11.779342 9.628752 8.842431 9.595702 29 C 12.079125 10.973286 8.709076 7.932569 8.576558 30 C 10.737161 9.603435 7.369314 6.559748 7.247109 31 C 14.413724 13.186987 11.000397 10.236196 10.948201 32 H 1.081464 3.130579 4.451150 5.289882 4.946914 33 H 3.147317 1.080308 2.855105 3.382960 4.176479 34 H 4.470559 3.718513 3.810698 2.792513 2.177356 35 H 6.065534 6.710360 6.204292 5.460421 3.890622 36 H 5.968979 5.268657 2.911253 2.193748 2.672817 37 H 9.669985 7.917598 6.566551 5.691490 6.818110 38 H 11.482836 9.849082 8.174777 7.354095 8.401037 39 H 13.643152 12.122941 10.248011 9.452070 10.385116 40 H 12.469288 11.513915 9.161649 8.423485 8.942761 41 H 10.030838 9.058689 6.733111 5.941762 6.502280 42 H 3.737588 3.335498 1.088299 2.174516 2.829630 43 H 4.104188 2.775407 1.093402 2.150709 3.495800 16 17 18 19 20 16 C 0.000000 17 C 1.387953 0.000000 18 C 2.432602 1.398979 0.000000 19 C 2.759638 2.368604 1.373949 0.000000 20 C 2.402701 2.747623 2.398536 1.364272 0.000000 21 C 3.551642 4.691217 4.992540 4.257510 2.993126 22 C 4.498282 5.671921 6.091051 5.468893 4.288816 23 C 6.445249 7.635355 8.231591 7.773586 6.665358 24 C 6.550289 7.636254 8.001426 7.379630 6.304619 25 C 7.853034 8.849477 9.092333 8.412442 7.412321 26 C 8.982912 10.014949 10.349865 9.736311 8.728775 27 C 10.205547 11.174499 11.417170 10.761949 9.809036 28 C 10.437105 11.304756 11.376381 10.632531 9.758426 29 C 9.487977 10.291957 10.249918 9.438577 8.604568 30 C 8.162775 9.024706 9.052538 8.257689 7.356572 31 C 11.795881 12.615277 12.624554 11.862839 11.039920 32 H 5.002335 5.244372 5.510174 5.403607 5.111100 33 H 4.293029 5.436814 6.354681 6.223974 5.250599 34 H 1.083396 2.128220 3.398079 3.841330 3.400854 35 H 3.401452 2.150118 1.088700 2.172881 3.397315 36 H 3.950841 4.873077 4.863687 3.898166 2.685099 37 H 7.300655 8.494423 9.169354 8.782908 7.692918 38 H 9.033705 10.134096 10.607290 10.078264 9.029976 39 H 11.092121 12.085066 12.387538 11.772850 10.809432 40 H 9.898396 10.604392 10.421373 9.550049 8.804914 41 H 7.487830 8.282186 8.197368 7.332360 6.468127 42 H 4.056022 5.019260 5.113043 4.178193 2.923241 43 H 4.454017 5.694673 6.169930 5.483930 4.179097 21 22 23 24 25 21 C 0.000000 22 C 1.386126 0.000000 23 C 3.805745 2.434863 0.000000 24 C 3.538009 2.228400 1.396854 0.000000 25 C 4.811737 3.606884 2.550687 1.471915 0.000000 26 C 6.033861 4.737233 3.023270 2.510415 1.401608 27 C 7.229515 5.992601 4.407777 3.779839 2.422881 28 C 7.421197 6.335032 5.220514 4.270452 2.798770 29 C 6.471048 5.545566 4.967574 3.758866 2.422689 30 C 5.105728 4.160692 3.790545 2.479498 1.402033 31 C 8.800239 7.748911 6.625637 5.700614 4.228950 32 H 6.612737 7.826902 9.881934 10.034138 11.375502 33 H 4.665159 5.296368 6.648710 7.244078 8.689840 34 H 3.878484 4.604066 6.256836 6.591450 7.960650 35 H 6.018263 7.072416 9.157791 8.893052 9.919550 36 H 1.084854 2.090180 4.469503 3.876568 4.927882 37 H 4.852037 3.497445 1.081268 2.233102 2.940480 38 H 6.220104 4.855482 2.719776 2.747603 2.166068 39 H 8.167302 6.884396 5.064705 4.657061 3.406995 40 H 6.949025 6.185118 5.912608 4.627199 3.407022 41 H 4.468340 3.764026 4.059999 2.665937 2.147173 42 H 2.705603 3.908827 6.128625 5.933265 7.124245 43 H 2.775241 3.500331 5.244172 5.409439 6.721838 26 27 28 29 30 26 C 0.000000 27 C 1.385886 0.000000 28 C 2.411705 1.401671 0.000000 29 C 2.789678 2.426932 1.401892 0.000000 30 C 2.415915 2.790094 2.411876 1.385542 0.000000 31 C 3.718516 2.451855 1.430181 2.454363 3.720058 32 H 12.515988 13.763680 13.980689 12.974850 11.647485 33 H 9.546099 10.897212 11.455163 10.758736 9.388920 34 H 8.977052 10.256186 10.628417 9.791776 8.445412 35 H 11.173444 12.192712 12.096094 10.952446 9.811953 36 H 6.257394 7.325875 7.312099 6.215275 4.918277 37 H 2.893348 4.226968 5.274264 5.306358 4.314889 38 H 1.085010 2.130460 3.387539 3.874561 3.406620 39 H 2.148873 1.084593 2.156982 3.408641 3.874668 40 H 3.874383 3.408615 2.157110 1.084722 2.148609 41 H 3.394210 3.874255 3.398947 2.148392 1.084244 42 H 8.326705 9.474898 9.586128 8.565903 7.281286 43 H 7.730584 8.979885 9.340418 8.529130 7.205100 31 32 33 34 35 31 C 0.000000 32 H 15.339018 0.000000 33 H 12.874030 4.162546 0.000000 34 H 12.014907 5.202390 3.817954 0.000000 35 H 13.299275 6.172360 7.344519 4.269943 0.000000 36 H 8.627975 6.802858 5.447695 4.514531 5.834168 37 H 6.607028 10.723588 7.262119 7.003734 10.079382 38 H 4.580430 12.518290 9.275851 8.898401 11.461881 39 H 2.671523 14.650897 11.616956 11.075291 13.164835 40 H 2.675273 13.314454 11.386598 10.303005 11.063790 41 H 4.599810 10.895471 8.955306 7.883916 8.943209 42 H 10.907914 4.578360 3.837988 4.515003 6.150703 43 H 10.714267 5.130623 2.775491 4.496806 7.253341 36 37 38 39 40 36 H 0.000000 37 H 5.547857 0.000000 38 H 6.615631 2.225207 0.000000 39 H 8.328837 4.672844 2.454423 0.000000 40 H 6.535660 6.330953 4.959228 4.302660 0.000000 41 H 4.103691 4.794081 4.299278 4.958842 2.482748 42 H 2.689559 7.105184 8.497630 10.407592 8.902992 43 H 3.324281 6.077521 7.689558 9.801684 9.060989 41 42 43 41 H 0.000000 42 H 6.540933 0.000000 43 H 6.690928 1.783121 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158153 0.0582812 0.0551694 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.2211236234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.05D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.25D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3339 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3231 1011. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01057 SCF Done: E(RAPF) = -1753.92220694 A.U. after 24 cycles NFock= 24 Conv=0.26D-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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.13628428D+03 **** Warning!!: The smallest alpha delta epsilon is 0.35715836D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3339 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3231 1011. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 98 NMult 80 NNew 18 Iteration 5 Dimension 114 NMult 98 NNew 16 *********************************************************************** 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 0.3454 -1.3472 2.4835 8.1018 0.2067 2 -0.1613 0.4684 -1.2106 1.7111 0.0592 3 0.2653 -0.2949 0.9439 1.0483 0.0511 4 -0.4475 -0.0841 1.4193 2.2217 0.1295 5 -0.1940 0.1671 0.3931 0.2201 0.0138 6 0.0423 0.4025 0.0642 0.1679 0.0110 7 -0.0779 0.0691 0.0354 0.0121 0.0009 8 -0.1330 -0.0295 0.4673 0.2369 0.0177 9 0.2292 0.0639 -0.5995 0.4160 0.0325 10 -0.2012 -0.0153 0.3434 0.1586 0.0126 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0132 0.0518 -0.0953 0.0119 0.2079 2 0.0086 -0.0244 0.0625 0.0046 0.0587 3 -0.0192 0.0215 -0.0690 0.0056 0.0511 4 0.0393 0.0075 -0.1240 0.0170 0.1294 5 0.0180 -0.0158 -0.0367 0.0019 0.0136 6 -0.0041 -0.0399 -0.0065 0.0016 0.0111 7 0.0082 -0.0075 -0.0039 0.0001 0.0009 8 0.0149 0.0034 -0.0524 0.0030 0.0177 9 -0.0268 -0.0075 0.0704 0.0057 0.0326 10 0.0250 0.0018 -0.0408 0.0023 0.0128 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.8956 0.5170 0.4207 2 0.9832 -0.2052 -0.2812 3 -1.4547 0.2203 0.3419 4 -1.6864 1.1009 -0.4653 5 0.1003 0.3467 -0.2463 6 0.7030 -0.0213 -0.0559 7 -0.0329 0.1204 -0.2008 8 -0.8450 0.3934 -0.1587 9 1.1861 -0.5401 0.0948 10 -0.5227 0.5523 -0.8701 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0919 1.6639 -2.3652 -0.0526 -0.3317 -0.9587 2 0.0615 -0.7283 1.5156 0.0282 0.2015 0.6976 3 -0.1416 0.6060 -1.7901 -0.2441 -0.2589 -0.7946 4 0.4189 0.1324 -3.7558 0.5793 0.0752 -1.7013 5 0.0525 -0.4718 -1.9849 0.2600 0.2930 -0.8487 6 -0.0716 -0.9224 -0.5044 -0.2095 0.0423 -0.7965 7 0.0860 -0.2201 -0.0283 0.0740 -0.0006 -0.0878 8 0.1390 0.0985 -1.8288 0.2085 0.0613 -0.6582 9 -0.4013 -0.1967 1.4819 -0.3457 0.1543 0.8562 10 0.3007 0.0300 -0.8651 0.3767 0.0410 -0.4721 <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 82.3622 -67.4563 203.3054 72.7371 86.92 2 -40.0987 -32.7256 17.4223 -18.4673 93.31 3 17.2894 12.8395 57.1835 29.1041 85.42 4 -26.0377 -14.6742 38.0789 -0.8777 90.07 5 -5.0878 19.1831 26.2523 13.4492 73.74 6 15.2957 -2.2135 -25.0070 -3.9749 93.33 7 -1.3517 0.2327 -1.4531 -0.8574 98.13 8 -4.6345 -9.8090 -3.8214 -6.0883 93.22 9 -37.5768 -71.8218 -17.9701 -42.4562 102.31 10 62.3031 76.9804 -0.6297 46.2179 64.97 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) 1 462.9549 492.5788 -738.8074 72.2421 2 112.1561 67.9691 -240.7485 -20.2078 3 272.8987 45.9570 -228.2133 30.2141 4 -533.6783 65.4964 466.9919 -0.3967 5 13.7683 -40.9709 68.4536 13.7504 6 -21.0093 6.0751 2.5386 -4.1318 7 -1.8121 -5.8877 5.0324 -0.8891 8 -79.4540 8.1998 52.4315 -6.2742 9 -192.2606 24.4221 40.1838 -42.5516 10 -74.3622 5.9634 211.2909 47.6307 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0046 -0.0698 -0.2366 0.3110 0.2073 2 -0.0014 -0.0114 -0.0756 0.0884 0.0590 3 -0.0051 -0.0064 -0.0652 0.0766 0.0511 4 -0.0176 -0.0006 -0.1760 0.1942 0.1295 5 -0.0035 -0.0026 -0.0144 0.0205 0.0137 6 -0.0002 -0.0161 -0.0004 0.0166 0.0111 7 -0.0006 -0.0005 -0.0001 0.0013 0.0009 8 -0.0020 -0.0001 -0.0245 0.0266 0.0177 9 -0.0061 -0.0005 -0.0422 0.0488 0.0325 10 -0.0050 -0.0000 -0.0140 0.0191 0.0127 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0414 eV 1190.56 nm f=0.2067 =0.000 107 ->109 0.17494 108 ->109 0.80521 108 <-109 -0.43237 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.88393642 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 1.4123 eV 877.90 nm f=0.0592 =0.000 107 ->109 0.68166 108 ->109 -0.20183 108 <-109 0.10876 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9885 eV 623.50 nm f=0.0511 =0.000 104 ->109 -0.19331 105 ->109 -0.35923 106 ->109 0.56936 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3797 eV 521.01 nm f=0.1295 =0.000 104 ->109 -0.19780 105 ->109 0.59201 106 ->109 0.29895 108 ->110 0.13475 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.5557 eV 485.13 nm f=0.0138 =0.000 104 ->109 0.59735 106 ->109 0.20730 108 ->110 0.30746 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6833 eV 462.05 nm f=0.0110 =0.000 104 ->109 -0.24949 105 ->109 -0.12950 106 ->109 -0.18696 108 ->110 0.61811 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9485 eV 420.50 nm f=0.0009 =0.000 103 ->109 0.70593 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.0508 eV 406.39 nm f=0.0177 =0.000 102 ->109 0.70232 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1856 eV 389.20 nm f=0.0325 =0.000 100 ->109 0.34233 101 ->109 0.61143 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.2526 eV 381.18 nm f=0.0126 =0.000 100 ->109 0.61186 101 ->109 -0.34260 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02943 -24.75013 -24.74572 -19.22358 -14.45248 Alpha occ. eigenvalues -- -14.39738 -14.38373 -14.36802 -14.35213 -10.32574 Alpha occ. eigenvalues -- -10.31220 -10.29832 -10.29223 -10.29161 -10.28656 Alpha occ. eigenvalues -- -10.27203 -10.27184 -10.27074 -10.27029 -10.25888 Alpha occ. eigenvalues -- -10.25618 -10.25214 -10.24858 -10.24690 -10.24517 Alpha occ. eigenvalues -- -10.24421 -10.23764 -10.22552 -10.21873 -10.20591 Alpha occ. eigenvalues -- -8.06170 -6.00731 -6.00370 -6.00175 -1.26183 Alpha occ. eigenvalues -- -1.25300 -1.11873 -1.10748 -1.03360 -0.94718 Alpha occ. eigenvalues -- -0.94054 -0.92136 -0.90344 -0.87892 -0.86697 Alpha occ. eigenvalues -- -0.86585 -0.83864 -0.80709 -0.80464 -0.77859 Alpha occ. eigenvalues -- -0.77162 -0.74875 -0.70103 -0.69093 -0.66405 Alpha occ. eigenvalues -- -0.65949 -0.64610 -0.64077 -0.63123 -0.61916 Alpha occ. eigenvalues -- -0.60663 -0.59734 -0.57994 -0.57290 -0.56373 Alpha occ. eigenvalues -- -0.55416 -0.54481 -0.53149 -0.52633 -0.51930 Alpha occ. eigenvalues -- -0.50700 -0.49528 -0.49292 -0.48783 -0.48438 Alpha occ. eigenvalues -- -0.47910 -0.47070 -0.46807 -0.46100 -0.45989 Alpha occ. eigenvalues -- -0.45116 -0.44766 -0.44405 -0.43895 -0.43634 Alpha occ. eigenvalues -- -0.42911 -0.41344 -0.41196 -0.40317 -0.39705 Alpha occ. eigenvalues -- -0.39191 -0.38940 -0.38621 -0.37449 -0.36167 Alpha occ. eigenvalues -- -0.35326 -0.34860 -0.34578 -0.33818 -0.33233 Alpha occ. eigenvalues -- -0.31254 -0.30496 -0.30168 -0.28824 -0.28096 Alpha occ. eigenvalues -- -0.27869 -0.25782 -0.20808 Alpha virt. eigenvalues -- -0.17236 -0.09453 -0.05051 -0.03654 -0.02269 Alpha virt. eigenvalues -- -0.02068 -0.01571 -0.01213 -0.00671 -0.00269 Alpha virt. eigenvalues -- 0.00346 0.00504 0.01365 0.01467 0.01709 Alpha virt. eigenvalues -- 0.01901 0.02528 0.02574 0.02991 0.03500 Alpha virt. eigenvalues -- 0.03517 0.03807 0.04099 0.04520 0.04904 Alpha virt. eigenvalues -- 0.05044 0.05436 0.05640 0.06309 0.06570 Alpha virt. eigenvalues -- 0.06795 0.07050 0.07373 0.07552 0.07887 Alpha virt. eigenvalues -- 0.08017 0.08231 0.08612 0.08821 0.08969 Alpha virt. eigenvalues -- 0.09354 0.09565 0.09926 0.10072 0.10265 Alpha virt. eigenvalues -- 0.10535 0.10767 0.11041 0.11292 0.11436 Alpha virt. eigenvalues -- 0.11783 0.12264 0.12372 0.12454 0.12588 Alpha virt. eigenvalues -- 0.12715 0.12933 0.13127 0.13352 0.13440 Alpha virt. eigenvalues -- 0.13575 0.13739 0.13906 0.14223 0.14426 Alpha virt. eigenvalues -- 0.14461 0.14680 0.14985 0.15291 0.15441 Alpha virt. eigenvalues -- 0.15664 0.15733 0.15913 0.16219 0.16429 Alpha virt. eigenvalues -- 0.16716 0.16978 0.17361 0.17632 0.17862 Alpha virt. eigenvalues -- 0.18083 0.18557 0.18686 0.18849 0.18988 Alpha virt. eigenvalues -- 0.19090 0.19543 0.19686 0.19960 0.20054 Alpha virt. eigenvalues -- 0.20453 0.20678 0.21082 0.21196 0.21262 Alpha virt. eigenvalues -- 0.21717 0.21928 0.22360 0.22446 0.22645 Alpha virt. eigenvalues -- 0.23201 0.23262 0.23523 0.23717 0.24013 Alpha virt. eigenvalues -- 0.24080 0.24437 0.24585 0.24690 0.25077 Alpha virt. eigenvalues -- 0.25400 0.25428 0.25613 0.25778 0.26090 Alpha virt. eigenvalues -- 0.26286 0.26638 0.26706 0.27026 0.27105 Alpha virt. eigenvalues -- 0.27235 0.27568 0.27735 0.27993 0.28255 Alpha virt. eigenvalues -- 0.28358 0.28650 0.28954 0.29300 0.29407 Alpha virt. eigenvalues -- 0.29593 0.29857 0.30051 0.30359 0.30443 Alpha virt. eigenvalues -- 0.30755 0.31119 0.31216 0.31450 0.31917 Alpha virt. eigenvalues -- 0.32245 0.32361 0.32626 0.32862 0.33441 Alpha virt. eigenvalues -- 0.33648 0.34036 0.34335 0.34608 0.35160 Alpha virt. eigenvalues -- 0.35288 0.35431 0.35876 0.36091 0.36427 Alpha virt. eigenvalues -- 0.36588 0.37022 0.37290 0.37709 0.37787 Alpha virt. eigenvalues -- 0.38192 0.38566 0.38841 0.38984 0.39834 Alpha virt. eigenvalues -- 0.39948 0.40452 0.40716 0.41119 0.41275 Alpha virt. eigenvalues -- 0.41630 0.42253 0.42441 0.42774 0.43088 Alpha virt. eigenvalues -- 0.43327 0.43850 0.44265 0.44656 0.44696 Alpha virt. eigenvalues -- 0.44913 0.45395 0.45934 0.46121 0.46459 Alpha virt. eigenvalues -- 0.46865 0.47111 0.47385 0.47741 0.48236 Alpha virt. eigenvalues -- 0.48611 0.48671 0.48853 0.49554 0.50086 Alpha virt. eigenvalues -- 0.50385 0.50750 0.50959 0.51460 0.51735 Alpha virt. eigenvalues -- 0.52191 0.52808 0.52914 0.53269 0.53630 Alpha virt. eigenvalues -- 0.53801 0.54388 0.54773 0.55116 0.55895 Alpha virt. eigenvalues -- 0.56231 0.56467 0.57253 0.57417 0.57654 Alpha virt. eigenvalues -- 0.57780 0.58132 0.58522 0.58571 0.59114 Alpha virt. eigenvalues -- 0.59402 0.60047 0.60079 0.60571 0.60904 Alpha virt. eigenvalues -- 0.61531 0.61735 0.61850 0.62199 0.62434 Alpha virt. eigenvalues -- 0.62974 0.63958 0.64026 0.64087 0.64619 Alpha virt. eigenvalues -- 0.64863 0.65355 0.65605 0.66175 0.66533 Alpha virt. eigenvalues -- 0.66849 0.67145 0.67642 0.67768 0.68085 Alpha virt. eigenvalues -- 0.68507 0.69024 0.69135 0.69470 0.69758 Alpha virt. eigenvalues -- 0.70028 0.70662 0.70748 0.70752 0.71422 Alpha virt. eigenvalues -- 0.72222 0.72284 0.73075 0.73281 0.73402 Alpha virt. eigenvalues -- 0.73625 0.73741 0.74455 0.74639 0.75074 Alpha virt. eigenvalues -- 0.75174 0.75294 0.75520 0.76020 0.76388 Alpha virt. eigenvalues -- 0.76585 0.76935 0.77380 0.77462 0.77941 Alpha virt. eigenvalues -- 0.78276 0.78614 0.78915 0.79390 0.79660 Alpha virt. eigenvalues -- 0.79942 0.80209 0.80713 0.80903 0.81424 Alpha virt. eigenvalues -- 0.81833 0.82501 0.82865 0.83175 0.83246 Alpha virt. eigenvalues -- 0.83912 0.84275 0.84490 0.85225 0.85505 Alpha virt. eigenvalues -- 0.85866 0.86486 0.86832 0.87042 0.87657 Alpha virt. eigenvalues -- 0.87755 0.88167 0.88555 0.88892 0.88930 Alpha virt. eigenvalues -- 0.89423 0.89727 0.89885 0.90491 0.90538 Alpha virt. eigenvalues -- 0.90626 0.90797 0.91026 0.91682 0.92144 Alpha virt. eigenvalues -- 0.92668 0.93037 0.93400 0.93575 0.93942 Alpha virt. eigenvalues -- 0.94435 0.94776 0.94970 0.95249 0.95822 Alpha virt. eigenvalues -- 0.96044 0.96345 0.96432 0.97391 0.97918 Alpha virt. eigenvalues -- 0.98241 0.98677 0.99393 1.00078 1.00247 Alpha virt. eigenvalues -- 1.00300 1.00542 1.01236 1.01742 1.02257 Alpha virt. eigenvalues -- 1.02868 1.03220 1.04352 1.04777 1.04857 Alpha virt. eigenvalues -- 1.05032 1.05708 1.06260 1.06482 1.06719 Alpha virt. eigenvalues -- 1.08161 1.08594 1.08851 1.09425 1.09579 Alpha virt. eigenvalues -- 1.09998 1.10503 1.11257 1.11751 1.11937 Alpha virt. eigenvalues -- 1.12489 1.12920 1.13178 1.14405 1.14993 Alpha virt. eigenvalues -- 1.15059 1.16467 1.16761 1.17416 1.18134 Alpha virt. eigenvalues -- 1.18597 1.18976 1.19464 1.20407 1.20696 Alpha virt. eigenvalues -- 1.21305 1.21733 1.22682 1.23112 1.23297 Alpha virt. eigenvalues -- 1.23855 1.24486 1.25148 1.25416 1.26568 Alpha virt. eigenvalues -- 1.27256 1.27449 1.27740 1.28970 1.29244 Alpha virt. eigenvalues -- 1.29734 1.30250 1.31318 1.31469 1.31696 Alpha virt. eigenvalues -- 1.32073 1.32681 1.32908 1.34477 1.35141 Alpha virt. eigenvalues -- 1.36116 1.36395 1.36587 1.38826 1.39478 Alpha virt. eigenvalues -- 1.39977 1.40483 1.40939 1.41338 1.42040 Alpha virt. eigenvalues -- 1.42296 1.42907 1.43624 1.43939 1.44767 Alpha virt. eigenvalues -- 1.44992 1.45201 1.45992 1.46348 1.47509 Alpha virt. eigenvalues -- 1.47930 1.48968 1.49548 1.49800 1.50747 Alpha virt. eigenvalues -- 1.51066 1.51471 1.52172 1.52597 1.53497 Alpha virt. eigenvalues -- 1.54350 1.54874 1.55110 1.55496 1.56050 Alpha virt. eigenvalues -- 1.56899 1.57279 1.58743 1.59545 1.61020 Alpha virt. eigenvalues -- 1.61794 1.62471 1.62998 1.63643 1.63919 Alpha virt. eigenvalues -- 1.66132 1.67099 1.68016 1.68787 1.69332 Alpha virt. eigenvalues -- 1.69788 1.70351 1.71110 1.72385 1.72653 Alpha virt. eigenvalues -- 1.73849 1.74342 1.74978 1.76002 1.76646 Alpha virt. eigenvalues -- 1.77687 1.78830 1.79098 1.79928 1.80248 Alpha virt. eigenvalues -- 1.81011 1.82057 1.83960 1.84240 1.85375 Alpha virt. eigenvalues -- 1.86067 1.86394 1.87219 1.88153 1.88546 Alpha virt. eigenvalues -- 1.90054 1.91499 1.94418 1.95473 1.96141 Alpha virt. eigenvalues -- 1.97064 1.97239 1.97678 1.99605 1.99845 Alpha virt. eigenvalues -- 2.01397 2.02362 2.03212 2.03914 2.04274 Alpha virt. eigenvalues -- 2.05049 2.05973 2.06062 2.06804 2.07111 Alpha virt. eigenvalues -- 2.08293 2.09859 2.10597 2.11821 2.12899 Alpha virt. eigenvalues -- 2.13097 2.14398 2.14650 2.15612 2.16441 Alpha virt. eigenvalues -- 2.18764 2.20198 2.22789 2.23493 2.24268 Alpha virt. eigenvalues -- 2.25173 2.26702 2.28993 2.29619 2.30179 Alpha virt. eigenvalues -- 2.30656 2.32144 2.32811 2.36384 2.36774 Alpha virt. eigenvalues -- 2.37956 2.39881 2.41208 2.43389 2.43669 Alpha virt. eigenvalues -- 2.44646 2.45950 2.46531 2.47090 2.49687 Alpha virt. eigenvalues -- 2.50912 2.52530 2.53403 2.54449 2.55113 Alpha virt. eigenvalues -- 2.55884 2.58066 2.59629 2.60795 2.62442 Alpha virt. eigenvalues -- 2.64556 2.65021 2.65309 2.67844 2.70042 Alpha virt. eigenvalues -- 2.71369 2.72843 2.73265 2.74831 2.77470 Alpha virt. eigenvalues -- 2.78958 2.80435 2.81444 2.81662 2.83282 Alpha virt. eigenvalues -- 2.83585 2.85718 2.86832 2.87886 2.88742 Alpha virt. eigenvalues -- 2.89747 2.90222 2.90577 2.91352 2.91762 Alpha virt. eigenvalues -- 2.92356 2.94145 2.94526 2.95164 2.95651 Alpha virt. eigenvalues -- 2.97294 2.98017 2.98435 2.99319 3.00490 Alpha virt. eigenvalues -- 3.02086 3.03025 3.04458 3.05103 3.06169 Alpha virt. eigenvalues -- 3.07147 3.08144 3.09098 3.12719 3.13050 Alpha virt. eigenvalues -- 3.14227 3.14432 3.14628 3.15095 3.15545 Alpha virt. eigenvalues -- 3.16432 3.17225 3.17584 3.20142 3.21249 Alpha virt. eigenvalues -- 3.21878 3.22952 3.23335 3.24632 3.25323 Alpha virt. eigenvalues -- 3.26005 3.27112 3.27832 3.28518 3.29101 Alpha virt. eigenvalues -- 3.29494 3.31871 3.32566 3.32735 3.33483 Alpha virt. eigenvalues -- 3.33763 3.35443 3.35484 3.36464 3.38221 Alpha virt. eigenvalues -- 3.38975 3.39305 3.40009 3.40742 3.40938 Alpha virt. eigenvalues -- 3.41155 3.42169 3.42371 3.42534 3.42963 Alpha virt. eigenvalues -- 3.43279 3.44101 3.44670 3.45409 3.46485 Alpha virt. eigenvalues -- 3.46972 3.47282 3.47987 3.48375 3.48612 Alpha virt. eigenvalues -- 3.49001 3.49924 3.51049 3.52502 3.52913 Alpha virt. eigenvalues -- 3.53820 3.54081 3.54641 3.55231 3.55632 Alpha virt. eigenvalues -- 3.56390 3.56886 3.57303 3.58654 3.59271 Alpha virt. eigenvalues -- 3.59417 3.59671 3.60405 3.60789 3.61715 Alpha virt. eigenvalues -- 3.62079 3.62633 3.63638 3.63944 3.64423 Alpha virt. eigenvalues -- 3.64905 3.65285 3.65846 3.66391 3.66645 Alpha virt. eigenvalues -- 3.67214 3.68310 3.69242 3.70125 3.71201 Alpha virt. eigenvalues -- 3.71736 3.72185 3.72450 3.73342 3.75277 Alpha virt. eigenvalues -- 3.75688 3.76305 3.77050 3.77654 3.78430 Alpha virt. eigenvalues -- 3.78868 3.81579 3.82611 3.83316 3.83794 Alpha virt. eigenvalues -- 3.84624 3.85310 3.86160 3.87253 3.88559 Alpha virt. eigenvalues -- 3.89012 3.89403 3.91459 3.91866 3.92288 Alpha virt. eigenvalues -- 3.93697 3.94468 3.96084 3.97964 3.99146 Alpha virt. eigenvalues -- 3.99698 4.00687 4.01111 4.01844 4.01918 Alpha virt. eigenvalues -- 4.02655 4.03581 4.04414 4.06074 4.06965 Alpha virt. eigenvalues -- 4.07152 4.08172 4.08509 4.09262 4.12115 Alpha virt. eigenvalues -- 4.12512 4.13875 4.14008 4.15205 4.15892 Alpha virt. eigenvalues -- 4.17768 4.20358 4.21050 4.24155 4.26456 Alpha virt. eigenvalues -- 4.29405 4.32284 4.41539 4.41715 4.46782 Alpha virt. eigenvalues -- 4.49830 4.52327 4.53282 4.56343 4.64157 Alpha virt. eigenvalues -- 4.64586 4.66338 4.67495 4.75430 4.77822 Alpha virt. eigenvalues -- 4.79418 4.80630 4.82169 4.83212 4.86451 Alpha virt. eigenvalues -- 4.87127 4.96622 4.99295 4.99734 5.01377 Alpha virt. eigenvalues -- 5.02967 5.03804 5.06984 5.08772 5.11717 Alpha virt. eigenvalues -- 5.12594 5.13421 5.14842 5.17576 5.17648 Alpha virt. eigenvalues -- 5.19630 5.23663 5.27115 5.28611 5.29246 Alpha virt. eigenvalues -- 5.32957 5.34204 5.37781 5.42010 5.48677 Alpha virt. eigenvalues -- 5.54837 5.55916 5.60447 5.62321 5.66125 Alpha virt. eigenvalues -- 5.76116 5.80982 5.89848 5.96080 6.39473 Alpha virt. eigenvalues -- 6.48857 6.53085 6.62989 6.80428 6.85150 Alpha virt. eigenvalues -- 6.95348 7.02543 7.13684 7.20730 7.42585 Alpha virt. eigenvalues -- 8.19566 8.25121 8.26614 8.28027 8.31968 Alpha virt. eigenvalues -- 8.33617 8.34842 8.34906 8.36330 8.39183 Alpha virt. eigenvalues -- 8.40126 8.42424 8.43009 8.44559 8.49710 Alpha virt. eigenvalues -- 8.51375 8.51967 8.53354 8.54212 8.56210 Alpha virt. eigenvalues -- 8.56533 8.57140 8.59583 8.65939 8.66954 Alpha virt. eigenvalues -- 8.69034 8.69963 8.71856 8.75345 8.76166 Alpha virt. eigenvalues -- 8.76467 8.76756 8.77617 8.78362 8.81363 Alpha virt. eigenvalues -- 8.85368 8.86168 8.89020 8.94336 8.98379 Alpha virt. eigenvalues -- 9.10383 9.16960 9.20961 9.22942 9.28043 Alpha virt. eigenvalues -- 9.30619 9.52389 9.59676 9.76857 9.79743 Alpha virt. eigenvalues -- 17.34211 17.75923 17.86248 23.74887 23.75946 Alpha virt. eigenvalues -- 23.89164 23.97269 24.00921 24.03657 24.09103 Alpha virt. eigenvalues -- 24.09958 24.11257 24.11974 24.12836 24.14920 Alpha virt. eigenvalues -- 24.16369 24.17793 24.22900 24.23398 24.25086 Alpha virt. eigenvalues -- 24.25613 24.27537 24.31350 24.32382 35.68962 Alpha virt. eigenvalues -- 35.69692 35.79651 35.81150 35.94984 50.17605 Alpha virt. eigenvalues -- 66.96791 67.00747 189.53869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.008657 -0.000014 -0.002178 -0.061788 -0.021825 0.001275 2 F -0.000014 9.325344 0.000215 0.000998 0.000623 0.000320 3 F -0.002178 0.000215 9.208766 -0.004977 -0.000019 0.000068 4 O -0.061788 0.000998 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0.002067 -0.000681 37 H -0.253935 0.000000 -0.000020 0.003724 0.002430 -0.000002 38 H 0.015884 -0.000000 0.000006 -0.000279 -0.000206 0.000000 39 H -0.000389 0.000000 -0.000000 0.000004 0.000007 -0.000000 40 H -0.000586 0.000000 0.000001 0.000005 -0.000004 -0.000000 41 H 0.010241 0.000001 0.000063 -0.000361 -0.000216 0.000004 42 H 0.009590 0.000133 -0.017599 0.009631 -0.002740 0.004739 43 H -0.021105 -0.000117 0.003679 0.001860 -0.008324 -0.002172 7 8 9 10 11 12 1 S 0.002003 0.016620 -0.052162 0.000032 -0.000334 -0.009462 2 F -0.000668 0.000656 -0.000011 0.000000 -0.002182 -0.001570 3 F -0.010847 -0.007114 -0.002482 0.000000 0.000211 -0.000297 4 O 0.006865 0.024188 0.008214 0.000000 0.002572 -0.005942 5 H 0.006069 -0.046184 0.009395 -0.000000 -0.003081 0.032516 6 N -0.030327 0.086867 -0.000021 -0.000000 0.236281 0.190347 7 N 7.098822 0.021611 0.000445 -0.000000 0.269863 -0.113535 8 N 0.021611 6.687387 -0.001685 -0.000000 -0.112604 0.294884 9 N 0.000445 -0.001685 7.337090 0.000026 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-0.571856 0.210502 -0.354051 25 C 7.370919 0.896374 -1.102574 -0.152909 -0.728878 0.559605 26 C 0.896374 9.030253 -0.270713 0.898832 -1.202335 0.154333 27 C -1.102574 -0.270713 8.437415 -0.380600 -0.798279 -0.700018 28 C -0.152909 0.898832 -0.380600 9.423216 -0.109065 0.651399 29 C -0.728878 -1.202335 -0.798279 -0.109065 8.780125 -1.163359 30 C 0.559605 0.154333 -0.700018 0.651399 -1.163359 7.998918 31 C -1.150888 -0.616733 0.746799 -5.070036 -0.103166 -0.095452 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000005 33 H -0.000232 -0.000041 -0.000005 -0.000004 0.000005 -0.000088 34 H 0.000112 -0.000589 -0.000078 0.000019 -0.000007 0.000904 35 H -0.000026 -0.000012 -0.000001 -0.000000 0.000005 0.000007 36 H 0.049415 0.020274 0.003738 0.003215 -0.028069 -0.008383 37 H -0.053077 -0.069624 -0.027929 -0.005195 0.039497 -0.029889 38 H -0.137344 0.619987 0.071059 0.087977 -0.105052 0.056901 39 H 0.063413 -0.062395 0.380851 -0.092911 0.057882 -0.037724 40 H 0.023308 -0.017242 0.050826 -0.064394 0.416507 -0.091870 41 H -0.105559 0.012768 -0.027560 0.021746 0.020272 0.467238 42 H -0.001329 0.000201 -0.000298 0.000092 0.000374 0.002068 43 H 0.000550 0.002630 0.000687 -0.000126 -0.000547 -0.004647 31 32 33 34 35 36 1 S -0.010880 0.000112 -0.002549 0.031546 -0.000085 0.057668 2 F -0.000000 0.000076 -0.000025 -0.024149 -0.011214 -0.000431 3 F -0.000000 0.000284 0.000152 -0.003087 -0.001948 0.028720 4 O 0.000000 -0.000271 -0.002195 0.003226 -0.000412 0.017258 5 H 0.000022 -0.000566 -0.006005 -0.025948 0.000078 0.002067 6 N 0.000000 -0.022204 -0.007981 -0.000715 0.000037 -0.000681 7 N 0.000000 -0.068792 -0.007904 -0.000506 -0.000628 -0.009958 8 N -0.000000 0.034153 -0.044659 0.026449 -0.000261 -0.011452 9 N -0.004498 -0.000014 0.000091 -0.000725 0.000020 -0.061260 10 N -0.484107 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.402743 -0.024163 0.000939 0.000194 0.000036 12 C 0.000000 -0.025349 0.399968 -0.005096 0.000238 0.003169 13 C 0.000038 0.043493 0.099389 -0.098055 -0.001029 0.245562 14 C -0.000332 -0.015234 -0.008398 -0.111934 0.007677 -0.232966 15 C -0.000113 0.006109 -0.036298 -0.096791 -0.008756 -0.068168 16 C 0.000045 -0.010078 0.005322 0.414889 -0.009439 -0.023836 17 C 0.000002 0.007744 0.016677 -0.063150 -0.123186 0.034552 18 C 0.000001 -0.002706 -0.000072 -0.028267 0.418856 0.013227 19 C -0.000019 -0.003076 -0.006992 0.028596 -0.061841 0.047350 20 C 0.000006 -0.009373 -0.014587 0.101279 0.052446 0.046880 21 C 0.000272 0.000961 -0.004304 0.063945 -0.001003 0.097694 22 C 0.002336 0.000519 0.004267 0.031424 -0.000551 -0.091860 23 C 0.018624 0.000039 0.000638 -0.011879 -0.000025 -0.048987 24 C 0.112141 0.000120 -0.001710 0.002258 -0.000224 -0.016935 25 C -1.150888 0.000006 -0.000232 0.000112 -0.000026 0.049415 26 C -0.616733 0.000003 -0.000041 -0.000589 -0.000012 0.020274 27 C 0.746799 0.000000 -0.000005 -0.000078 -0.000001 0.003738 28 C -5.070036 -0.000000 -0.000004 0.000019 -0.000000 0.003215 29 C -0.103166 -0.000001 0.000005 -0.000007 0.000005 -0.028069 30 C -0.095452 -0.000005 -0.000088 0.000904 0.000007 -0.008383 31 C 13.491130 -0.000000 -0.000000 -0.000000 0.000000 0.000021 32 H -0.000000 0.668711 0.003291 -0.000105 -0.000215 0.000503 33 H -0.000000 0.003291 0.659598 -0.001382 0.000021 -0.000071 34 H -0.000000 -0.000105 -0.001382 0.774010 0.002563 -0.005229 35 H 0.000000 -0.000215 0.000021 0.002563 0.677434 -0.000060 36 H 0.000021 0.000503 -0.000071 -0.005229 -0.000060 0.940740 37 H 0.004368 -0.000001 0.000190 -0.000381 -0.000001 -0.002939 38 H 0.011491 0.000000 -0.000008 -0.000009 -0.000000 0.001503 39 H -0.041726 -0.000000 0.000000 -0.000000 0.000000 -0.000115 40 H -0.017986 0.000000 0.000000 -0.000003 0.000000 0.000409 41 H 0.013714 -0.000001 -0.000029 0.000207 -0.000001 -0.012902 42 H 0.000015 -0.001832 0.008573 0.005471 0.000002 -0.049629 43 H -0.000006 0.001056 -0.010907 -0.005501 -0.000028 0.004291 37 38 39 40 41 42 1 S -0.253935 0.015884 -0.000389 -0.000586 0.010241 0.009590 2 F 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000133 3 F -0.000020 0.000006 -0.000000 0.000001 0.000063 -0.017599 4 O 0.003724 -0.000279 0.000004 0.000005 -0.000361 0.009631 5 H 0.002430 -0.000206 0.000007 -0.000004 -0.000216 -0.002740 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000004 0.004739 7 N 0.000053 -0.000005 0.000000 -0.000000 0.000061 0.016702 8 N 0.000083 -0.000015 0.000000 -0.000001 0.000106 0.020992 9 N 0.011466 0.004040 -0.000299 0.001173 -0.028948 0.000806 10 N -0.000011 0.000120 -0.005265 -0.004790 -0.000266 -0.000000 11 C -0.000015 0.000001 -0.000000 0.000000 0.000003 0.006005 12 C -0.000053 -0.000024 0.000000 0.000001 -0.000073 -0.028365 13 C -0.003867 0.001449 -0.000036 0.000121 -0.005506 0.023392 14 C 0.036474 -0.014675 0.000660 0.001527 -0.024356 -0.119810 15 C 0.001788 -0.001033 0.000038 0.000360 -0.009084 -0.266896 16 C 0.003626 -0.000506 0.000013 0.000028 -0.000038 0.009731 17 C 0.000501 -0.000079 0.000003 0.000025 -0.000816 -0.007879 18 C 0.000123 0.000002 -0.000001 -0.000018 0.000241 0.014617 19 C -0.000055 -0.000068 0.000004 -0.000066 0.001889 -0.007435 20 C -0.000118 0.000098 -0.000015 -0.000362 0.007567 0.134431 21 C 0.012529 -0.000668 0.000357 0.002436 -0.022380 0.245084 22 C 0.151798 -0.137887 0.012153 0.006632 0.028348 0.178909 23 C 0.697573 -0.141221 0.019765 0.005504 -0.019453 -0.004208 24 C -0.350613 0.029030 0.017784 0.005148 0.012294 0.031634 25 C -0.053077 -0.137344 0.063413 0.023308 -0.105559 -0.001329 26 C -0.069624 0.619987 -0.062395 -0.017242 0.012768 0.000201 27 C -0.027929 0.071059 0.380851 0.050826 -0.027560 -0.000298 28 C -0.005195 0.087977 -0.092911 -0.064394 0.021746 0.000092 29 C 0.039497 -0.105052 0.057882 0.416507 0.020272 0.000374 30 C -0.029889 0.056901 -0.037724 -0.091870 0.467238 0.002068 31 C 0.004368 0.011491 -0.041726 -0.017986 0.013714 0.000015 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000001 -0.001832 33 H 0.000190 -0.000008 0.000000 0.000000 -0.000029 0.008573 34 H -0.000381 -0.000009 -0.000000 -0.000003 0.000207 0.005471 35 H -0.000001 -0.000000 0.000000 0.000000 -0.000001 0.000002 36 H -0.002939 0.001503 -0.000115 0.000409 -0.012902 -0.049629 37 H 0.862901 -0.058850 0.003992 -0.000012 -0.002734 -0.000010 38 H -0.058850 0.754907 -0.024897 0.001437 -0.001234 0.000020 39 H 0.003992 -0.024897 0.649584 -0.000424 0.001489 -0.000001 40 H -0.000012 0.001437 -0.000424 0.642007 -0.021223 -0.000019 41 H -0.002734 -0.001234 0.001489 -0.021223 0.703188 0.000675 42 H -0.000010 0.000020 -0.000001 -0.000019 0.000675 0.788066 43 H 0.000334 0.000104 -0.000005 0.000018 -0.000514 -0.065567 43 1 S -0.021105 2 F -0.000117 3 F 0.003679 4 O 0.001860 5 H -0.008324 6 N -0.002172 7 N 0.014257 8 N -0.063995 9 N -0.003268 10 N 0.000000 11 C -0.013632 12 C 0.004358 13 C 0.557924 14 C 0.007411 15 C 0.031638 16 C -0.011654 17 C 0.007943 18 C -0.006930 19 C 0.001312 20 C -0.056442 21 C -0.032695 22 C -0.075944 23 C 0.025567 24 C -0.023408 25 C 0.000550 26 C 0.002630 27 C 0.000687 28 C -0.000126 29 C -0.000547 30 C -0.004647 31 C -0.000006 32 H 0.001056 33 H -0.010907 34 H -0.005501 35 H -0.000028 36 H 0.004291 37 H 0.000334 38 H 0.000104 39 H -0.000005 40 H 0.000018 41 H -0.000514 42 H -0.065567 43 H 0.666132 Mulliken charges: 1 1 S -0.683241 2 F -0.295699 3 F -0.271939 4 O -0.426117 5 H 0.287731 6 N -0.445608 7 N -0.297657 8 N 0.276870 9 N -0.177404 10 N -0.265069 11 C 0.293710 12 C 0.351856 13 C -0.317091 14 C 1.243732 15 C 1.494992 16 C -0.130439 17 C -0.309935 18 C 0.256338 19 C -0.213613 20 C -1.003718 21 C -0.461638 22 C 0.720884 23 C 0.916191 24 C -0.562935 25 C 0.808222 26 C -0.486278 27 C -0.489219 28 C 1.102077 29 C -0.370632 30 C -0.056614 31 C -0.805084 32 H -0.010104 33 H -0.017575 34 H -0.004249 35 H 0.061368 36 H 0.055639 37 H 0.025883 38 H -0.031957 39 H 0.058204 40 H 0.061527 41 H -0.018861 42 H 0.061666 43 H 0.075784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.683241 2 F -0.295699 3 F -0.271939 4 O -0.138386 6 N -0.445608 7 N -0.297657 8 N 0.276870 9 N -0.177404 10 N -0.265069 11 C 0.283607 12 C 0.334280 13 C -0.179641 14 C 1.243732 15 C 1.494992 16 C -0.134688 17 C -0.309935 18 C 0.317706 19 C -0.213613 20 C -1.003718 21 C -0.405999 22 C 0.720884 23 C 0.942074 24 C -0.562935 25 C 0.808222 26 C -0.518235 27 C -0.431015 28 C 1.102077 29 C -0.309104 30 C -0.075475 31 C -0.805084 Electronic spatial extent (au): = 101917.0195 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2236 Y= -7.6498 Z= 4.4612 Tot= 8.8584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -186.4820 YY= -293.6827 ZZ= -200.6288 XY= -7.4852 XZ= 33.0329 YZ= -40.1940 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 40.4492 YY= -66.7516 ZZ= 26.3024 XY= -7.4852 XZ= 33.0329 YZ= -40.1940 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1173.1285 YYY= -5441.0103 ZZZ= -5285.2270 XYY= -520.7141 XXY= -1420.2682 XXZ= -1189.6692 XZZ= 5.3892 YZZ= -2353.0996 YYZ= -2019.4983 XYZ= 169.7370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7996.3776 YYYY= -79292.5076 ZZZZ= -110808.0526 XXXY= -8475.0773 XXXZ= -5557.9017 YYYX= -10227.9624 YYYZ= -37658.9339 ZZZX= -1549.5166 ZZZY= -51578.3681 XXYY= -12588.8606 XXZZ= -12831.8029 YYZZ= -35588.2922 XXYZ= -9279.6447 YYXZ= -1102.0447 ZZXY= -323.3105 N-N= 2.801221123623D+03 E-N=-9.714227956897D+03 KE= 1.748018951693D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C21H1 3F2N5O1S1\JACOL\30-Jun-2023\0\\# APF/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413_APF_n-hexan e_UV\\0,1\S,0,2.184433,5.341901,7.723887\F,0,-0.328879,7.423297,1.4494 73\F,0,2.957713,10.173409,4.81321\O,0,2.71906,5.928616,5.038504\H,0,1. 76868,5.754292,5.013082\N,0,5.161029,6.085107,1.612893\N,0,4.922068,8. 14653,2.519087\N,0,4.749611,7.189715,3.458748\N,0,1.884176,7.712824,8. 753834\N,0,-0.10215,9.172083,15.948276\C,0,5.165706,7.432955,1.435017\ C,0,4.891459,5.970684,2.898519\C,0,4.41933,7.539638,4.816293\C,0,2.921 003,7.321133,5.138649\C,0,2.018442,8.108159,4.122804\C,0,1.206825,7.40 7818,3.224552\C,0,0.446489,8.112701,2.301815\C,0,0.412212,9.511249,2.2 96262\C,0,1.251839,10.166431,3.164305\C,0,2.058523,9.501077,4.040548\C ,0,2.569987,7.837819,6.475867\C,0,2.206129,7.113952,7.600575\C,0,1.742 51,5.489932,9.354478\C,0,1.633563,6.829453,9.735287\C,0,1.264057,7.309 499,11.076762\C,0,1.09004,6.428871,12.153199\C,0,0.738501,6.903637,13. 406873\C,0,0.55568,8.279164,13.604818\C,0,0.730466,9.168734,12.535511\ C,0,1.081596,8.683769,11.286014\C,0,0.19291,8.772494,14.897274\H,0,5.3 60167,7.903626,0.480964\H,0,4.789285,5.054066,3.461047\H,0,1.200432,6. 325467,3.177421\H,0,-0.31545,10.020248,1.666424\H,0,2.582196,8.914535, 6.607938\H,0,1.573566,4.608205,9.957102\H,0,1.23494,5.361445,12.023381 \H,0,0.606508,6.2173,14.236247\H,0,0.589272,10.232912,12.69111\H,0,1.2 19034,9.363424,10.452488\H,0,4.679704,8.586974,4.956608\H,0,5.002338,6 .920856,5.503853\\Version=ES64L-G16RevA.03\HF=-1753.9222069\RMSD=2.598 e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 13 hours 59 minutes 15.9 seconds. Elapsed time: 0 days 3 hours 30 minutes 3.5 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 06:43:07 2023.