Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-17011.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= 17013. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 6-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n -hexane) ---------------------------------------------------------------------- 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=-76/1,2,3,8; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.90115 8.08629 6.69074 F -1.72837 11.01438 3.03413 F 2.30924 9.21995 -0.08845 O 1.18303 8.32156 4.46579 N 1.0821 11.27654 4.99151 N 2.3533 11.06567 5.38807 N 2.1891 12.99985 4.22891 N -0.47319 7.32253 6.50863 N 3.56275 4.01298 12.04512 C 2.97304 12.1258 4.9079 C 1.00646 12.4269 4.29948 C 0.04418 10.30859 5.23453 C 0.06405 9.13285 4.22854 C -1.25157 8.30741 4.38644 C -1.24353 7.07758 3.47799 C -1.41951 7.88312 5.81451 C -2.16979 7.3659 8.06222 C -0.87357 7.02603 7.79139 C 2.81286 4.52597 11.32576 C 0.07201 6.38915 8.71328 C -0.18672 6.32177 10.08562 C 0.70573 5.7105 10.94444 C 1.88674 5.15682 10.44091 C 2.15905 5.22498 9.07241 C 1.25727 5.83591 8.22109 C 0.1812 9.63676 2.80257 C 1.21563 9.19758 1.98311 C 1.30359 9.65926 0.68283 C 0.39444 10.55304 0.14834 C -0.63878 11.00266 0.95832 C -0.72323 10.53885 2.25542 H 4.02861 12.27713 5.05966 H 0.08137 12.79439 3.88727 H 1.03505 7.8877 5.32117 H -2.08429 8.95677 4.11579 H -2.72824 7.21579 8.96968 H -1.0857 6.76489 10.49065 H 0.50107 5.66446 12.00413 H 3.07258 4.79763 8.68524 H 1.46071 5.88415 7.16173 H 1.94549 8.50457 2.3696 H 0.50068 10.88959 -0.87197 H -1.37383 11.70799 0.59993 H -0.91053 10.82667 5.1957 H 0.18795 9.91093 6.23657 H -0.38397 6.45276 3.71192 H -2.15151 6.49359 3.61807 H -1.18118 7.37682 2.43327 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901145 8.086291 6.690735 2 9 0 -1.728372 11.014376 3.034126 3 9 0 2.309241 9.219951 -0.088452 4 8 0 1.183027 8.321563 4.465792 5 7 0 1.082096 11.276538 4.991513 6 7 0 2.353295 11.065674 5.388071 7 7 0 2.189099 12.999845 4.228910 8 7 0 -0.473190 7.322534 6.508627 9 7 0 3.562752 4.012983 12.045124 10 6 0 2.973038 12.125799 4.907898 11 6 0 1.006455 12.426900 4.299482 12 6 0 0.044184 10.308588 5.234527 13 6 0 0.064051 9.132851 4.228538 14 6 0 -1.251565 8.307414 4.386442 15 6 0 -1.243527 7.077576 3.477986 16 6 0 -1.419507 7.883120 5.814509 17 6 0 -2.169785 7.365905 8.062215 18 6 0 -0.873567 7.026031 7.791394 19 6 0 2.812857 4.525965 11.325764 20 6 0 0.072006 6.389151 8.713280 21 6 0 -0.186718 6.321772 10.085617 22 6 0 0.705734 5.710503 10.944440 23 6 0 1.886737 5.156818 10.440905 24 6 0 2.159046 5.224982 9.072412 25 6 0 1.257269 5.835911 8.221091 26 6 0 0.181202 9.636756 2.802573 27 6 0 1.215634 9.197576 1.983113 28 6 0 1.303587 9.659263 0.682834 29 6 0 0.394443 10.553038 0.148338 30 6 0 -0.638784 11.002662 0.958324 31 6 0 -0.723226 10.538854 2.255419 32 1 0 4.028611 12.277130 5.059661 33 1 0 0.081369 12.794392 3.887267 34 1 0 1.035051 7.887700 5.321172 35 1 0 -2.084293 8.956767 4.115790 36 1 0 -2.728241 7.215786 8.969677 37 1 0 -1.085700 6.764885 10.490645 38 1 0 0.501068 5.664456 12.004131 39 1 0 3.072580 4.797629 8.685236 40 1 0 1.460705 5.884154 7.161728 41 1 0 1.945494 8.504573 2.369605 42 1 0 0.500684 10.889588 -0.871967 43 1 0 -1.373830 11.707985 0.599932 44 1 0 -0.910525 10.826670 5.195703 45 1 0 0.187953 9.910934 6.236566 46 1 0 -0.383973 6.452758 3.711922 47 1 0 -2.151507 6.493590 3.618074 48 1 0 -1.181175 7.376823 2.433268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829065 0.000000 3 F 8.625003 5.410432 0.000000 4 O 4.656843 4.216296 4.776672 0.000000 5 N 5.378777 3.434942 5.616180 3.003073 0.000000 6 N 6.179223 4.712080 5.779354 3.122542 1.348209 7 N 7.490940 4.551502 5.739481 4.791098 2.185591 8 N 2.551755 5.222771 7.406994 2.813235 4.511618 9 N 9.329699 12.578298 13.263011 9.037324 10.424314 10 C 7.348616 5.181654 5.817911 4.227506 2.074584 11 C 6.310968 3.328007 5.588894 4.112497 1.344604 12 C 3.966624 2.912363 5.886401 2.415820 1.439876 13 C 3.993756 2.859989 4.866710 1.402350 2.492778 14 C 2.842495 3.063290 5.791091 2.435926 3.824628 15 C 3.753260 3.991301 5.470961 2.900246 5.032948 16 C 1.733292 4.198892 7.108841 2.963858 4.295419 17 C 1.713126 6.227990 9.483276 5.008881 5.941127 18 C 2.539030 6.266513 8.776988 4.119176 5.452592 19 C 8.173692 11.466189 12.351982 8.007629 9.417457 20 C 3.976254 7.542338 9.512578 4.796847 6.225623 21 C 4.691148 8.609341 10.869266 6.120278 7.218690 22 C 6.062009 9.830006 11.688121 7.001309 8.158415 23 C 6.750511 10.111398 11.294021 6.797999 8.233729 24 C 6.282118 9.224424 9.995187 5.635812 7.378000 25 C 4.969769 7.914238 9.033652 4.504026 6.329398 26 C 5.198327 2.365994 3.613904 2.345140 2.879575 27 C 6.351734 3.615600 2.342618 2.632899 3.659288 28 C 7.499926 4.069113 1.341349 4.014318 4.607532 29 C 7.729728 3.612056 2.345132 4.923592 4.944963 30 C 6.817920 2.344417 3.600646 4.775942 4.393524 31 C 5.516378 1.357507 4.053282 3.665505 3.359996 32 H 8.261056 6.232190 6.229418 4.908823 3.112520 33 H 6.238673 2.677960 5.791924 4.642687 2.127133 34 H 4.172383 4.758486 5.715110 0.970468 3.405160 35 H 2.838189 2.351687 6.086712 3.346844 4.021722 36 H 2.445660 7.117569 10.556638 6.066773 6.843549 37 H 4.413759 8.606444 11.378500 6.623385 7.436048 38 H 6.758144 10.679562 12.733483 8.021960 9.000548 39 H 7.104838 9.676370 9.854807 5.813108 7.718930 40 H 4.908867 7.316180 8.025750 3.645016 5.825031 41 H 6.506691 4.498665 2.585754 2.238046 3.911988 42 H 8.753592 4.499092 2.583111 5.962551 5.904927 43 H 7.248947 2.555796 4.497688 5.740230 5.050119 44 H 3.702346 2.318733 6.393022 3.345339 2.052952 45 H 3.616368 3.891723 6.706950 2.579130 2.052930 46 H 4.228228 4.803663 5.417896 2.552693 5.201496 47 H 3.541172 4.577941 6.408561 3.896053 5.934569 48 H 4.646253 3.727230 4.683930 3.257781 5.184090 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.822423 6.672088 0.000000 9 N 9.773412 11.989321 7.608860 0.000000 10 C 1.318527 1.356297 6.124555 10.821531 0.000000 11 C 2.202712 1.316014 5.755365 11.718516 2.080452 12 C 2.434902 3.585358 3.287480 9.919637 3.462243 13 C 3.212625 4.412422 2.960520 9.977624 4.228649 14 C 4.648255 5.820816 2.465669 10.013750 5.718326 15 C 5.700042 6.886224 3.136592 10.290185 6.731168 16 C 4.954244 6.458873 1.300605 8.866873 6.173874 17 C 6.426320 8.089214 2.300859 7.743877 7.684721 18 C 5.701519 7.599847 1.376120 6.844969 7.008463 19 C 8.845066 11.070730 6.467125 1.158867 9.948474 20 C 6.175043 8.263954 2.455389 5.378909 7.470345 21 C 7.143053 9.194682 3.725379 4.819616 8.395211 22 C 7.890852 10.021638 4.864663 3.500804 9.095962 23 C 7.788670 10.009664 5.071725 2.586678 8.964425 24 C 6.908385 9.160181 4.231003 3.503762 8.101051 25 C 6.047950 8.253955 2.852555 4.823023 7.313262 26 C 3.666687 4.168508 4.417996 11.335186 4.292095 27 C 4.046950 4.522000 5.181524 11.559975 4.496368 28 C 5.021866 4.951593 6.523581 12.887433 5.169336 29 C 5.617357 5.085147 7.186252 13.940732 5.637033 30 C 5.345949 4.762604 6.661578 13.763199 5.468622 31 C 4.422220 4.293341 5.338259 12.521778 4.818341 32 H 2.093362 2.143891 6.849360 10.830967 1.077111 33 H 3.225295 2.145101 6.092643 12.481338 3.138543 34 H 3.441186 5.353400 2.001063 8.161754 4.678469 35 H 5.075271 5.883974 3.315424 10.918079 6.020531 36 H 7.312424 8.950444 3.339673 7.700189 8.550489 37 H 7.507312 9.423819 4.067261 5.621163 8.739555 38 H 8.739345 10.821804 5.822282 3.478930 9.910404 39 H 7.118782 9.376339 4.866750 3.484937 8.245015 40 H 5.548939 7.730785 2.497084 5.636261 6.806250 41 H 3.979532 4.870711 4.937484 10.789141 4.540050 42 H 6.530792 5.772597 8.255027 14.950425 6.406839 43 H 6.101664 5.247175 7.413232 14.648390 6.134199 44 H 3.278208 3.907051 3.767493 10.646648 4.105195 45 H 2.596550 4.192450 2.685320 8.939488 3.798379 46 H 5.619707 7.053533 2.930193 9.537893 6.699498 47 H 6.658084 7.845084 3.443718 10.479568 7.723107 48 H 5.901776 6.797165 4.136755 11.234235 6.777467 11 12 13 14 15 11 C 0.000000 12 C 2.507493 0.000000 13 C 3.426940 1.547503 0.000000 14 C 4.698551 2.530397 1.561130 0.000000 15 C 5.861104 3.896546 2.548969 1.529006 0.000000 16 C 5.369035 2.891654 2.505609 1.499202 2.477743 17 C 7.061185 4.642937 4.775898 3.903956 4.685749 18 C 6.700546 4.260870 4.244026 3.657666 4.329551 19 C 10.726439 8.843497 8.896626 8.886680 9.195248 20 C 7.537189 5.240657 5.257458 4.914580 5.441770 21 C 8.495623 6.283398 6.501571 6.128399 6.734157 22 C 9.452824 7.360920 7.564890 7.319993 7.836864 23 C 9.557514 7.552623 7.597666 7.512105 7.872109 24 C 8.716476 6.711561 6.566853 6.564447 6.804940 25 C 7.673530 5.513255 5.313573 5.206449 5.503886 26 C 3.272107 2.526763 1.516912 2.515673 3.005900 27 C 3.979680 3.630198 2.524335 3.557450 3.574426 28 C 4.563797 4.767140 3.792832 4.698192 4.578840 29 C 4.595423 5.104092 4.332911 5.070867 5.084126 30 C 3.987305 4.385669 3.832032 4.403618 4.703266 31 C 3.276386 3.084968 2.547518 3.130451 3.707537 32 H 3.119893 4.447628 5.127864 6.640190 7.571823 33 H 1.077384 2.827669 3.677451 4.707320 5.882588 34 H 4.652849 2.617255 1.920180 2.505692 3.040650 35 H 4.650622 2.758515 2.158495 1.090114 2.155236 36 H 7.931859 5.585974 5.826700 4.937435 5.690531 37 H 8.646735 6.439041 6.792877 6.298270 7.021401 38 H 10.263902 8.222180 8.525291 8.251432 8.816783 39 H 9.039330 7.172813 6.907065 7.035371 7.137394 40 H 7.155859 5.029538 4.594375 4.575020 4.723037 41 H 4.471115 3.882941 2.718491 3.785193 3.665335 42 H 5.418765 6.151034 5.412201 6.114643 6.041175 43 H 4.457495 5.044655 4.676067 5.090824 5.453518 44 H 2.653066 1.086916 2.180420 2.667932 4.137287 45 H 3.279074 1.087603 2.157068 2.840149 4.205570 46 H 6.161890 4.167622 2.765957 2.155793 1.088098 47 H 6.755828 4.689157 3.499580 2.165697 1.088619 48 H 5.811347 4.236013 2.803073 2.164681 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.425409 0.000000 18 C 2.222774 1.367128 0.000000 19 C 7.717339 6.598692 5.686108 0.000000 20 C 3.586004 2.530526 1.466151 4.220047 0.000000 21 C 4.711681 3.019424 2.496237 3.709493 1.398137 22 C 5.962643 4.395018 3.763842 2.447142 2.416661 23 C 6.306149 5.195537 4.258303 1.427813 2.792236 24 C 5.521383 4.933845 3.752536 2.448201 2.416609 25 C 4.140994 3.756437 2.478202 3.711443 1.397560 26 C 3.835266 6.192555 5.728591 10.280592 6.745022 27 C 4.832324 7.195246 6.543432 10.566939 7.381753 28 C 6.074867 8.472253 7.887049 11.912204 8.757767 29 C 6.521071 8.908565 8.512575 12.927072 9.528911 30 C 5.824397 8.126207 7.909460 12.702175 9.051467 31 C 4.494981 6.773405 6.558166 11.442459 7.717279 32 H 7.039823 8.459053 7.685555 10.041049 7.979471 33 H 5.485206 7.208769 7.030512 11.452474 8.019826 34 H 2.503649 4.249301 3.238409 7.107530 3.831384 35 H 2.116673 4.255869 4.324773 9.777413 5.690272 36 H 3.480403 1.076056 2.205487 6.594699 2.930947 37 H 4.819556 2.726488 2.720139 4.572629 2.154179 38 H 6.850000 5.056391 4.635802 2.664716 3.396907 39 H 6.159560 5.870825 4.619178 2.667142 3.396641 40 H 3.755860 4.023297 2.673797 4.583905 2.142620 41 H 4.855595 7.116031 6.287208 9.838416 6.944579 42 H 7.578585 9.968318 9.584856 13.950860 10.597861 43 H 6.467108 8.670229 8.595818 13.570307 9.808509 44 H 3.050651 4.666853 4.602590 9.546733 5.747198 45 H 2.621848 3.920344 3.444848 7.860531 4.307030 46 H 2.745749 4.790408 4.148546 8.479554 5.022504 47 H 2.700175 4.528980 4.396956 9.376830 5.560220 48 H 3.427234 5.715113 5.378401 10.156582 6.479545 21 22 23 24 25 21 C 0.000000 22 C 1.381194 0.000000 23 C 2.404696 1.398171 0.000000 24 C 2.780673 2.419160 1.396987 0.000000 25 C 2.407824 2.781465 2.405197 1.382456 0.000000 26 C 8.010444 9.054314 9.017916 7.917481 6.705571 27 C 8.711338 9.629385 9.397465 8.181057 7.086247 28 C 10.088220 11.011389 10.762529 9.527837 8.452543 29 C 10.816232 11.836506 11.716786 10.542348 9.389627 30 C 10.267549 11.381441 11.422412 10.346394 9.112525 31 C 8.909749 10.042609 10.138067 9.111318 7.850432 32 H 8.859770 9.422989 9.178467 8.326478 7.691832 33 H 8.965836 10.018733 10.224581 9.407361 8.281620 34 H 5.161859 6.039021 5.864704 4.735529 3.559319 35 H 6.795795 8.059339 8.379485 7.516665 6.144858 36 H 2.916149 4.237659 5.263258 5.278203 4.283541 37 H 1.081002 2.127648 3.379902 3.861485 3.391662 38 H 2.141450 1.080256 2.149756 3.396617 3.861687 39 H 3.860972 3.396955 2.148863 1.080315 2.142152 40 H 3.384470 3.861223 3.385782 2.138434 1.079798 41 H 8.297457 9.103385 8.738238 7.465182 6.468021 42 H 11.891430 12.903195 12.758012 11.564108 10.430521 43 H 10.972636 12.136854 12.263516 11.238036 9.974267 44 H 6.687994 7.863551 8.214867 7.471951 6.225751 45 H 5.276140 6.330545 6.569928 5.821115 4.656994 46 H 6.378092 7.351715 7.219058 6.058814 4.838055 47 H 6.761585 7.902701 8.040236 7.066826 5.765419 48 H 7.788487 8.875646 8.857921 7.737295 6.466785 26 27 28 29 30 26 C 0.000000 27 C 1.390843 0.000000 28 C 2.398655 1.382612 0.000000 29 C 2.816027 2.424465 1.382412 0.000000 30 C 2.437074 2.783414 2.377692 1.387731 0.000000 31 C 1.389658 2.373258 2.711950 2.385199 1.380110 32 H 5.183491 5.182822 5.782352 6.348288 6.342697 33 H 3.340238 4.224860 4.646638 4.370500 3.508222 34 H 3.183017 3.590407 4.972396 5.854282 5.615973 35 H 2.705437 3.936473 4.874056 4.942964 4.030481 36 H 7.235961 8.264001 9.534043 9.935010 9.104287 37 H 8.304164 9.142878 10.501394 11.113246 10.441438 38 H 10.027470 10.649617 12.032219 12.824564 12.320940 39 H 8.147573 8.229595 9.529074 10.638411 10.582147 40 H 5.892485 6.152794 7.500147 8.492528 8.311991 41 H 2.140567 1.078112 2.142557 3.396468 3.861432 42 H 3.895369 3.394929 2.139102 1.079618 2.158967 43 H 3.399962 3.862728 3.372343 2.159775 1.079916 44 H 2.887011 4.182730 5.160535 5.220509 4.249729 45 H 3.444928 4.433607 5.670266 6.125476 5.452999 46 H 3.359194 3.616842 4.722807 5.487928 5.324364 47 H 3.998258 4.617605 5.529448 5.916084 5.449251 48 H 2.664536 3.043431 3.800999 4.218035 3.951754 31 32 33 34 35 31 C 0.000000 32 H 5.784923 0.000000 33 H 2.897888 4.150035 0.000000 34 H 4.418031 5.319482 5.200117 0.000000 35 H 2.795797 7.020206 4.412446 3.510863 0.000000 36 H 7.755264 9.303788 8.052679 5.284451 5.196720 37 H 9.066045 9.275592 9.017849 5.699276 6.814713 38 H 10.967955 10.217469 10.811828 7.063278 8.930248 39 H 9.418724 8.366703 9.793675 5.001699 8.048081 40 H 7.106874 7.202983 7.770203 2.753729 5.593362 41 H 3.357589 5.080154 4.917398 3.149792 4.415068 42 H 3.376613 7.039585 5.143385 6.903032 5.941012 43 H 2.128565 7.028476 3.755590 6.533559 4.520533 44 H 2.960268 5.149505 2.562770 3.526833 2.457739 45 H 4.132077 4.662043 3.720873 2.376762 3.251342 46 H 4.351169 7.430384 6.361101 2.581157 3.053565 47 H 4.501219 8.586115 6.690165 3.872756 2.513858 48 H 3.199967 7.619240 5.749625 3.675955 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.283549 0.000000 38 H 4.694994 2.453450 0.000000 39 H 6.291098 4.941750 4.287088 0.000000 40 H 4.752809 4.282704 4.941461 2.469768 0.000000 41 H 8.189366 8.841150 10.147745 7.409383 5.483253 42 H 10.990029 12.191749 13.895895 11.621822 9.514004 43 H 9.595150 11.060898 13.042057 11.528041 9.220020 44 H 5.530412 6.675717 8.660008 8.024419 5.823783 45 H 4.820571 5.442151 7.169060 6.361049 4.323283 46 H 5.807047 6.822091 8.376482 6.278619 3.953139 47 H 5.430823 6.960013 8.834567 7.472851 5.096761 48 H 6.718928 8.081145 9.867298 7.989604 5.618356 41 42 43 44 45 41 H 0.000000 42 H 4.275928 0.000000 43 H 4.940800 2.519933 0.000000 44 H 4.640669 6.229935 4.702391 0.000000 45 H 4.474393 7.182396 6.118840 1.768791 0.000000 46 H 3.382037 6.440506 6.187221 4.648652 4.319712 47 H 4.731611 6.820512 6.074856 4.775409 4.899777 48 H 3.324445 5.108106 4.707144 4.427837 4.770881 46 47 48 46 H 0.000000 47 H 1.770495 0.000000 48 H 1.767592 1.767883 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): 0.2393426 0.0703518 0.0656439 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 3133.7057536398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.6659310840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.24D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.95D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 1384. Error on total polarization charges = 0.01051 SCF Done: E(RPW6B95D3) = -1797.96188728 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12626483D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 102. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 1384. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 10 New state 6 was old state 5 New state 8 was old state 18 New state 9 was old state 15 New state 10 was old state 12 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 No map to state 10 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 NNew 6 Iteration 8 Dimension 142 NMult 136 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7501 1.1624 -1.4982 6.6586 0.6937 2 -0.0322 -0.3122 0.8107 0.7557 0.0862 3 -0.2198 0.2931 -0.4754 0.3602 0.0426 4 0.0795 -0.4897 0.7693 0.8379 0.1011 5 -0.2452 0.2265 -0.3598 0.2409 0.0293 6 -0.1034 0.2715 -0.5356 0.3712 0.0469 7 -0.0159 -0.1517 0.3934 0.1781 0.0233 8 -0.0902 0.2038 -0.0536 0.0525 0.0069 9 0.5198 -0.3796 0.4392 0.6072 0.0804 10 -0.0140 0.1227 0.0500 0.0178 0.0024 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2766 -0.1835 0.2365 0.1661 0.7087 2 0.0063 0.0542 -0.1405 0.0227 0.0885 3 0.0394 -0.0527 0.0857 0.0117 0.0438 4 -0.0132 0.0897 -0.1419 0.0284 0.1045 5 0.0454 -0.0418 0.0665 0.0082 0.0300 6 0.0202 -0.0530 0.1045 0.0141 0.0497 7 0.0034 0.0304 -0.0780 0.0070 0.0238 8 0.0187 -0.0385 0.0115 0.0020 0.0066 9 -0.1039 0.0772 -0.0880 0.0245 0.0823 10 0.0025 -0.0254 -0.0107 0.0008 0.0025 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8179 4.4298 -3.2807 2 -2.8184 -0.6274 -0.3166 3 1.8452 0.7553 -0.4746 4 -3.4557 -1.1801 -0.1451 5 1.3878 0.7009 -0.5865 6 1.9433 -0.2127 -0.5334 7 -1.1480 -0.2155 0.2563 8 1.0567 0.6267 0.0072 9 -2.5961 -1.9693 0.9205 10 0.1124 0.3004 0.0479 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0557 -4.4596 7.9236 3.1303 4.9801 -0.2590 2 -0.3142 1.5652 -3.5634 0.3229 -0.0897 -1.2260 3 0.1451 -1.4414 2.1753 0.3550 0.7544 0.4722 4 -0.7292 2.5679 -2.5368 0.3310 -0.4485 -1.0567 5 -0.0085 -1.0676 2.2558 0.4691 0.9011 0.1037 6 0.0467 -1.9723 0.7648 0.5817 -0.1397 1.9875 7 0.0163 0.8479 -2.2284 0.2496 -0.1234 -0.6329 8 0.1502 -1.0710 0.0156 0.1253 0.5022 -0.2896 9 -0.4672 1.8294 -2.3838 -1.0010 -1.9471 0.1941 10 -0.0735 -0.8515 -0.3201 -0.0008 0.0029 -0.4333 <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 1 147.9689 48.3993 -102.6991 31.2231 89.64 2 -62.0851 132.6969 -101.1899 -10.1927 90.97 3 -20.4982 40.0437 -50.6936 -10.3827 92.02 4 -179.8518 248.5261 -223.6840 -51.6699 93.69 5 1.0877 -4.6387 -16.6317 -6.7276 91.98 6 16.6427 -69.0174 33.2020 -6.3909 91.22 7 -76.1084 -11.9448 -21.7266 -36.5932 107.71 8 -5.8459 23.3106 -32.7227 -5.0860 94.48 9 9.5540 143.5396 -22.2298 43.6213 86.02 10 -14.1981 -2.3371 -11.1573 -9.2308 151.14 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 7200.1101 -3641.4967 -3475.8598 27.5846 2 -64.1117 -138.4900 181.4865 -7.0384 3 286.7793 -156.5599 -159.5405 -9.7737 4 194.3004 -408.6716 78.9541 -45.1390 5 240.6789 -112.2917 -149.2142 -6.9423 6 142.1025 40.8390 -202.0230 -6.3605 7 -12.9161 -23.1234 -71.2976 -35.7790 8 67.3963 -90.3113 0.2748 -7.5468 9 954.3271 -528.7080 -285.8957 46.5745 10 1.1123 -26.0658 -1.6963 -8.8833 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4841 -0.2133 -0.3544 1.0518 0.7012 2 -0.0002 -0.0169 -0.1139 0.1310 0.0873 3 -0.0087 -0.0154 -0.0408 0.0648 0.0432 4 -0.0011 -0.0439 -0.1092 0.1542 0.1028 5 -0.0111 -0.0095 -0.0239 0.0445 0.0297 6 -0.0021 -0.0144 -0.0559 0.0724 0.0483 7 -0.0001 -0.0046 -0.0307 0.0353 0.0236 8 -0.0017 -0.0078 -0.0006 0.0101 0.0068 9 -0.0540 -0.0293 -0.0386 0.1220 0.0813 10 -0.0000 -0.0031 -0.0005 0.0037 0.0025 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.2524 eV 291.56 nm f=0.6937 =0.000 113 -> 114 0.69775 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.80561406 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 4.6557 eV 266.31 nm f=0.0862 =0.000 109 -> 114 0.37257 113 -> 115 0.53927 113 -> 116 -0.13762 113 -> 117 -0.17231 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8331 eV 256.53 nm f=0.0426 =0.000 111 -> 114 0.11160 112 -> 114 0.68040 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9234 eV 251.82 nm f=0.1011 =0.000 109 -> 114 -0.38338 111 -> 114 -0.10785 113 -> 115 0.41656 113 -> 116 0.11361 113 -> 117 0.32509 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9680 eV 249.57 nm f=0.0293 =0.000 111 -> 114 0.67139 112 -> 114 -0.11638 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1528 eV 240.61 nm f=0.0469 =0.000 110 -> 118 -0.22085 110 -> 120 0.12364 112 -> 115 0.30196 112 -> 116 0.52026 112 -> 117 -0.12339 113 -> 116 -0.13573 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3386 eV 232.24 nm f=0.0233 =0.000 103 -> 114 0.14063 105 -> 114 0.32686 105 -> 115 0.20536 106 -> 114 0.16487 110 -> 114 0.39286 111 -> 114 0.11107 111 -> 115 -0.12112 112 -> 115 -0.14150 113 -> 119 0.16508 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3628 eV 231.19 nm f=0.0069 =0.000 110 -> 114 -0.20418 113 -> 116 -0.10023 113 -> 117 0.20431 113 -> 118 0.13285 113 -> 119 0.53386 113 -> 120 0.11706 113 -> 122 -0.15196 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4048 eV 229.39 nm f=0.0804 =0.000 103 -> 114 -0.13511 105 -> 114 -0.34257 105 -> 115 -0.17127 106 -> 114 0.10428 107 -> 114 0.16065 109 -> 114 -0.13138 110 -> 114 0.43140 113 -> 117 -0.12072 113 -> 119 0.15515 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4600 eV 227.08 nm f=0.0024 =0.000 105 -> 114 0.21512 110 -> 114 0.14410 111 -> 115 0.24950 112 -> 115 0.49380 112 -> 116 -0.19145 112 -> 117 0.14739 113 -> 116 0.12651 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.28759 -24.90555 -24.89186 -19.30374 -14.55341 Alpha occ. eigenvalues -- -14.49113 -14.48754 -14.46852 -14.45545 -10.39949 Alpha occ. eigenvalues -- -10.39455 -10.39255 -10.39057 -10.36296 -10.36211 Alpha occ. eigenvalues -- -10.35366 -10.35315 -10.35028 -10.34192 -10.34162 Alpha occ. eigenvalues -- -10.33979 -10.33884 -10.33525 -10.33124 -10.33000 Alpha occ. eigenvalues -- -10.32585 -10.32511 -10.32218 -10.32187 -10.31780 Alpha occ. eigenvalues -- -10.29777 -8.10133 -6.03700 -6.03363 -6.03119 Alpha occ. eigenvalues -- -1.28963 -1.27955 -1.12072 -1.08574 -1.02872 Alpha occ. eigenvalues -- -0.94992 -0.94311 -0.92143 -0.92035 -0.88275 Alpha occ. eigenvalues -- -0.86653 -0.85444 -0.83988 -0.81641 -0.80616 Alpha occ. eigenvalues -- -0.79645 -0.77746 -0.77028 -0.71049 -0.69798 Alpha occ. eigenvalues -- -0.68323 -0.67244 -0.66473 -0.65644 -0.64316 Alpha occ. eigenvalues -- -0.62909 -0.62632 -0.59775 -0.59611 -0.58259 Alpha occ. eigenvalues -- -0.57484 -0.57046 -0.55769 -0.55361 -0.53381 Alpha occ. eigenvalues -- -0.52476 -0.52081 -0.51259 -0.50646 -0.50468 Alpha occ. eigenvalues -- -0.49373 -0.49173 -0.48259 -0.48083 -0.47429 Alpha occ. eigenvalues -- -0.46858 -0.46730 -0.46157 -0.45924 -0.45493 Alpha occ. eigenvalues -- -0.44188 -0.43966 -0.43648 -0.43322 -0.42203 Alpha occ. eigenvalues -- -0.41544 -0.40864 -0.40762 -0.39924 -0.39588 Alpha occ. eigenvalues -- -0.39184 -0.39126 -0.38160 -0.37956 -0.37365 Alpha occ. eigenvalues -- -0.36119 -0.35835 -0.33215 -0.33150 -0.31883 Alpha occ. eigenvalues -- -0.31701 -0.30979 -0.30586 -0.30109 -0.29488 Alpha occ. eigenvalues -- -0.28182 -0.27287 -0.26057 Alpha virt. eigenvalues -- -0.07679 -0.04851 -0.03474 -0.02936 -0.01727 Alpha virt. eigenvalues -- -0.01683 -0.01285 -0.00214 0.00047 0.00275 Alpha virt. eigenvalues -- 0.00545 0.01137 0.01262 0.01615 0.02170 Alpha virt. eigenvalues -- 0.02301 0.02469 0.02614 0.02824 0.02917 Alpha virt. eigenvalues -- 0.03486 0.03645 0.04253 0.04544 0.04684 Alpha virt. eigenvalues -- 0.05044 0.05389 0.05496 0.05809 0.06221 Alpha virt. eigenvalues -- 0.06350 0.06769 0.06982 0.07617 0.07659 Alpha virt. eigenvalues -- 0.07920 0.08008 0.08579 0.08791 0.08816 Alpha virt. eigenvalues -- 0.09156 0.09280 0.09763 0.10189 0.10404 Alpha virt. eigenvalues -- 0.10623 0.10727 0.10836 0.10936 0.11150 Alpha virt. eigenvalues -- 0.11379 0.11778 0.12044 0.12174 0.12331 Alpha virt. eigenvalues -- 0.12528 0.12741 0.12873 0.12958 0.13170 Alpha virt. eigenvalues -- 0.13281 0.13413 0.13680 0.13878 0.14146 Alpha virt. eigenvalues -- 0.14193 0.14512 0.14610 0.14771 0.14957 Alpha virt. eigenvalues -- 0.15110 0.15455 0.15645 0.15731 0.15919 Alpha virt. eigenvalues -- 0.16223 0.16395 0.16595 0.16954 0.17087 Alpha virt. eigenvalues -- 0.17302 0.17541 0.17702 0.17733 0.17924 Alpha virt. eigenvalues -- 0.18253 0.18393 0.18640 0.18818 0.19019 Alpha virt. eigenvalues -- 0.19312 0.19448 0.19725 0.20076 0.20239 Alpha virt. eigenvalues -- 0.20569 0.20832 0.20946 0.21268 0.21491 Alpha virt. eigenvalues -- 0.21653 0.22199 0.22608 0.22730 0.23012 Alpha virt. eigenvalues -- 0.23203 0.23433 0.23796 0.24000 0.24158 Alpha virt. eigenvalues -- 0.24322 0.24462 0.24686 0.24831 0.25144 Alpha virt. eigenvalues -- 0.25342 0.25687 0.25916 0.26208 0.26326 Alpha virt. eigenvalues -- 0.26584 0.26699 0.26758 0.27023 0.27058 Alpha virt. eigenvalues -- 0.27322 0.27541 0.27724 0.27914 0.28176 Alpha virt. eigenvalues -- 0.28348 0.28534 0.28785 0.29003 0.29218 Alpha virt. eigenvalues -- 0.29379 0.29458 0.29764 0.30258 0.30571 Alpha virt. eigenvalues -- 0.30699 0.31013 0.31078 0.31183 0.31320 Alpha virt. eigenvalues -- 0.31571 0.31687 0.31964 0.32280 0.32674 Alpha virt. eigenvalues -- 0.32928 0.33172 0.33655 0.33771 0.34224 Alpha virt. eigenvalues -- 0.34405 0.34537 0.35186 0.35401 0.35639 Alpha virt. eigenvalues -- 0.35849 0.36042 0.36258 0.36750 0.37180 Alpha virt. eigenvalues -- 0.37518 0.37845 0.38020 0.38509 0.38729 Alpha virt. eigenvalues -- 0.38774 0.39213 0.39471 0.39790 0.40233 Alpha virt. eigenvalues -- 0.40527 0.41045 0.41281 0.41385 0.41579 Alpha virt. eigenvalues -- 0.41794 0.42189 0.42376 0.42784 0.42843 Alpha virt. eigenvalues -- 0.43288 0.44201 0.44553 0.44889 0.45011 Alpha virt. eigenvalues -- 0.45191 0.45620 0.45712 0.45990 0.46385 Alpha virt. eigenvalues -- 0.46825 0.47124 0.47373 0.47750 0.48107 Alpha virt. eigenvalues -- 0.48510 0.48813 0.48974 0.49100 0.49295 Alpha virt. eigenvalues -- 0.49961 0.50087 0.50283 0.50668 0.51300 Alpha virt. eigenvalues -- 0.51478 0.51654 0.51981 0.52147 0.52910 Alpha virt. eigenvalues -- 0.53045 0.53282 0.54073 0.54480 0.54658 Alpha virt. eigenvalues -- 0.55390 0.55699 0.56248 0.56382 0.56570 Alpha virt. eigenvalues -- 0.56713 0.57436 0.57970 0.58249 0.58698 Alpha virt. eigenvalues -- 0.59200 0.59395 0.59707 0.60072 0.60468 Alpha virt. eigenvalues -- 0.60564 0.61049 0.61335 0.61654 0.61705 Alpha virt. eigenvalues -- 0.62179 0.62421 0.62898 0.63107 0.63370 Alpha virt. eigenvalues -- 0.63602 0.64201 0.64303 0.64586 0.65198 Alpha virt. eigenvalues -- 0.65699 0.65938 0.66221 0.66444 0.66530 Alpha virt. eigenvalues -- 0.66980 0.67375 0.67812 0.67981 0.68501 Alpha virt. eigenvalues -- 0.68839 0.69321 0.69485 0.69565 0.70085 Alpha virt. eigenvalues -- 0.70522 0.70670 0.70848 0.71519 0.71735 Alpha virt. eigenvalues -- 0.72151 0.72380 0.72699 0.73521 0.73621 Alpha virt. eigenvalues -- 0.73853 0.74185 0.74408 0.74560 0.74843 Alpha virt. eigenvalues -- 0.75105 0.75607 0.75880 0.76108 0.76561 Alpha virt. eigenvalues -- 0.76932 0.77027 0.77451 0.77884 0.77995 Alpha virt. eigenvalues -- 0.78394 0.78482 0.79110 0.79362 0.79588 Alpha virt. eigenvalues -- 0.80208 0.80552 0.80819 0.81139 0.81550 Alpha virt. eigenvalues -- 0.81952 0.82235 0.82539 0.82800 0.83047 Alpha virt. eigenvalues -- 0.83440 0.83901 0.84195 0.84564 0.84688 Alpha virt. eigenvalues -- 0.84883 0.85069 0.85932 0.86372 0.87146 Alpha virt. eigenvalues -- 0.87347 0.87654 0.87887 0.88232 0.88587 Alpha virt. eigenvalues -- 0.88848 0.89183 0.89655 0.89825 0.90017 Alpha virt. eigenvalues -- 0.90402 0.90508 0.90881 0.91191 0.91425 Alpha virt. eigenvalues -- 0.91898 0.91988 0.92130 0.93079 0.93228 Alpha virt. eigenvalues -- 0.93604 0.93912 0.94039 0.94670 0.94914 Alpha virt. eigenvalues -- 0.95426 0.95565 0.95616 0.96327 0.96597 Alpha virt. eigenvalues -- 0.96786 0.97543 0.97761 0.97882 0.98357 Alpha virt. eigenvalues -- 0.98653 0.99688 0.99943 1.00046 1.00209 Alpha virt. eigenvalues -- 1.00503 1.01075 1.01526 1.01981 1.02578 Alpha virt. eigenvalues -- 1.02929 1.03476 1.03763 1.03978 1.04387 Alpha virt. eigenvalues -- 1.04929 1.05141 1.05474 1.05849 1.05891 Alpha virt. eigenvalues -- 1.07036 1.07164 1.07639 1.08625 1.08761 Alpha virt. eigenvalues -- 1.09649 1.10256 1.10535 1.10931 1.11266 Alpha virt. eigenvalues -- 1.11614 1.12115 1.12992 1.13287 1.13635 Alpha virt. eigenvalues -- 1.13911 1.14488 1.14663 1.15527 1.16572 Alpha virt. eigenvalues -- 1.17019 1.17571 1.17932 1.18236 1.19018 Alpha virt. eigenvalues -- 1.19425 1.20299 1.20368 1.20440 1.20928 Alpha virt. eigenvalues -- 1.21514 1.22241 1.22395 1.22658 1.23216 Alpha virt. eigenvalues -- 1.24015 1.24547 1.24732 1.24956 1.26010 Alpha virt. eigenvalues -- 1.27175 1.27262 1.28062 1.28211 1.28768 Alpha virt. eigenvalues -- 1.29578 1.29820 1.30890 1.31094 1.31865 Alpha virt. eigenvalues -- 1.32163 1.33087 1.33257 1.33739 1.34725 Alpha virt. eigenvalues -- 1.35000 1.35359 1.35648 1.35786 1.36659 Alpha virt. eigenvalues -- 1.37226 1.38376 1.38533 1.39756 1.40422 Alpha virt. eigenvalues -- 1.41142 1.41273 1.42022 1.42541 1.43035 Alpha virt. eigenvalues -- 1.43924 1.44062 1.44274 1.44977 1.45111 Alpha virt. eigenvalues -- 1.45419 1.45573 1.46336 1.47379 1.47478 Alpha virt. eigenvalues -- 1.47645 1.48611 1.49227 1.50052 1.51277 Alpha virt. eigenvalues -- 1.51518 1.52206 1.52428 1.53185 1.53486 Alpha virt. eigenvalues -- 1.53971 1.54416 1.54886 1.55494 1.56451 Alpha virt. eigenvalues -- 1.56727 1.58078 1.58156 1.59188 1.60271 Alpha virt. eigenvalues -- 1.61234 1.61435 1.62614 1.63386 1.64222 Alpha virt. eigenvalues -- 1.64877 1.65609 1.66342 1.67331 1.67607 Alpha virt. eigenvalues -- 1.68771 1.69339 1.70166 1.70553 1.71693 Alpha virt. eigenvalues -- 1.72323 1.72625 1.73799 1.74233 1.74917 Alpha virt. eigenvalues -- 1.75677 1.77016 1.77198 1.78379 1.78804 Alpha virt. eigenvalues -- 1.79414 1.80070 1.80317 1.81152 1.82340 Alpha virt. eigenvalues -- 1.82983 1.84196 1.85378 1.86273 1.88232 Alpha virt. eigenvalues -- 1.88444 1.88699 1.89231 1.89698 1.90319 Alpha virt. eigenvalues -- 1.91154 1.92298 1.93294 1.94630 1.96079 Alpha virt. eigenvalues -- 1.96791 1.97275 1.99454 1.99743 2.00457 Alpha virt. eigenvalues -- 2.01033 2.01962 2.03138 2.03649 2.05176 Alpha virt. eigenvalues -- 2.05677 2.06162 2.06343 2.07375 2.08258 Alpha virt. eigenvalues -- 2.08620 2.09628 2.09954 2.10847 2.11555 Alpha virt. eigenvalues -- 2.12310 2.14415 2.15236 2.15492 2.16509 Alpha virt. eigenvalues -- 2.17174 2.17543 2.18771 2.19244 2.20661 Alpha virt. eigenvalues -- 2.21929 2.23837 2.25239 2.25781 2.28086 Alpha virt. eigenvalues -- 2.28191 2.29250 2.30372 2.31306 2.31477 Alpha virt. eigenvalues -- 2.31893 2.34905 2.35320 2.36528 2.37175 Alpha virt. eigenvalues -- 2.38891 2.39444 2.40440 2.41515 2.42887 Alpha virt. eigenvalues -- 2.43067 2.44116 2.45547 2.46159 2.47009 Alpha virt. eigenvalues -- 2.48298 2.49431 2.51198 2.51870 2.53764 Alpha virt. eigenvalues -- 2.54274 2.54839 2.55403 2.56373 2.56846 Alpha virt. eigenvalues -- 2.58091 2.58631 2.60281 2.60964 2.62455 Alpha virt. eigenvalues -- 2.64355 2.64966 2.66238 2.67039 2.68809 Alpha virt. eigenvalues -- 2.69541 2.70744 2.71861 2.75093 2.75513 Alpha virt. eigenvalues -- 2.77486 2.78022 2.79377 2.81755 2.83710 Alpha virt. eigenvalues -- 2.84319 2.85679 2.87417 2.88894 2.89098 Alpha virt. eigenvalues -- 2.89262 2.89947 2.90957 2.91400 2.91789 Alpha virt. eigenvalues -- 2.92886 2.93243 2.93724 2.94204 2.95735 Alpha virt. eigenvalues -- 2.95837 2.96539 2.96811 2.98204 2.99499 Alpha virt. eigenvalues -- 3.00757 3.01874 3.03665 3.04301 3.05145 Alpha virt. eigenvalues -- 3.05895 3.07082 3.07707 3.08584 3.09684 Alpha virt. eigenvalues -- 3.10688 3.11532 3.12861 3.13141 3.14412 Alpha virt. eigenvalues -- 3.14483 3.14957 3.15907 3.17845 3.17979 Alpha virt. eigenvalues -- 3.18890 3.19150 3.21482 3.22143 3.22351 Alpha virt. eigenvalues -- 3.23079 3.24288 3.25104 3.25881 3.26343 Alpha virt. eigenvalues -- 3.27381 3.27939 3.28720 3.30033 3.30971 Alpha virt. eigenvalues -- 3.31292 3.32059 3.32593 3.33391 3.34132 Alpha virt. eigenvalues -- 3.34429 3.35734 3.35954 3.37256 3.37901 Alpha virt. eigenvalues -- 3.38528 3.38916 3.39845 3.40056 3.40303 Alpha virt. eigenvalues -- 3.40948 3.41034 3.41804 3.42377 3.43165 Alpha virt. eigenvalues -- 3.43579 3.44474 3.44872 3.45270 3.46297 Alpha virt. eigenvalues -- 3.46591 3.47129 3.47682 3.48571 3.49065 Alpha virt. eigenvalues -- 3.49835 3.50659 3.50879 3.51272 3.51871 Alpha virt. eigenvalues -- 3.52916 3.53775 3.54028 3.55685 3.56259 Alpha virt. eigenvalues -- 3.56664 3.56888 3.57200 3.57626 3.57873 Alpha virt. eigenvalues -- 3.58269 3.58833 3.59375 3.59699 3.60868 Alpha virt. eigenvalues -- 3.61163 3.61446 3.61803 3.62730 3.62776 Alpha virt. eigenvalues -- 3.63277 3.64275 3.64989 3.65474 3.66005 Alpha virt. eigenvalues -- 3.67171 3.67505 3.67907 3.68456 3.68741 Alpha virt. eigenvalues -- 3.69318 3.70088 3.71032 3.71557 3.71804 Alpha virt. eigenvalues -- 3.72548 3.74100 3.74611 3.74709 3.75399 Alpha virt. eigenvalues -- 3.76040 3.77417 3.77531 3.79179 3.80067 Alpha virt. eigenvalues -- 3.80223 3.81416 3.82279 3.83462 3.83617 Alpha virt. eigenvalues -- 3.84062 3.85435 3.85931 3.86538 3.87454 Alpha virt. eigenvalues -- 3.88694 3.89770 3.90566 3.90697 3.91678 Alpha virt. eigenvalues -- 3.92721 3.93987 3.95069 3.96782 3.98357 Alpha virt. eigenvalues -- 3.99609 4.00200 4.02219 4.02578 4.02857 Alpha virt. eigenvalues -- 4.03558 4.04742 4.05098 4.06081 4.06924 Alpha virt. eigenvalues -- 4.07211 4.08207 4.09461 4.10345 4.10758 Alpha virt. eigenvalues -- 4.12366 4.12510 4.14238 4.14909 4.16551 Alpha virt. eigenvalues -- 4.16935 4.18250 4.19537 4.21060 4.22058 Alpha virt. eigenvalues -- 4.22998 4.24747 4.28218 4.31776 4.32312 Alpha virt. eigenvalues -- 4.34926 4.38600 4.38891 4.42274 4.49692 Alpha virt. eigenvalues -- 4.51167 4.51208 4.53965 4.55846 4.58191 Alpha virt. eigenvalues -- 4.66486 4.66757 4.68289 4.75689 4.78947 Alpha virt. eigenvalues -- 4.80592 4.81096 4.81211 4.84286 4.87069 Alpha virt. eigenvalues -- 4.88467 4.95108 4.98606 5.01909 5.02275 Alpha virt. eigenvalues -- 5.04757 5.06241 5.08450 5.10231 5.10738 Alpha virt. eigenvalues -- 5.10962 5.13978 5.15399 5.15565 5.17928 Alpha virt. eigenvalues -- 5.19999 5.21272 5.26202 5.27547 5.28449 Alpha virt. eigenvalues -- 5.32110 5.34312 5.37461 5.40627 5.46532 Alpha virt. eigenvalues -- 5.51712 5.53861 5.60478 5.62917 5.70602 Alpha virt. eigenvalues -- 5.74263 5.79654 5.95005 5.98506 6.40187 Alpha virt. eigenvalues -- 6.49826 6.55276 6.67241 6.81884 6.87629 Alpha virt. eigenvalues -- 6.99114 7.11386 7.16624 7.27374 7.49161 Alpha virt. eigenvalues -- 8.18414 8.21395 8.22800 8.23060 8.25516 Alpha virt. eigenvalues -- 8.26787 8.31170 8.31347 8.33104 8.33807 Alpha virt. eigenvalues -- 8.35640 8.37495 8.37847 8.39291 8.40452 Alpha virt. eigenvalues -- 8.42684 8.44850 8.46170 8.46712 8.47059 Alpha virt. eigenvalues -- 8.47693 8.48182 8.50578 8.51369 8.51737 Alpha virt. eigenvalues -- 8.52948 8.53317 8.54118 8.56626 8.57538 Alpha virt. eigenvalues -- 8.61484 8.61682 8.62841 8.64981 8.65887 Alpha virt. eigenvalues -- 8.65979 8.66722 8.69278 8.70574 8.71317 Alpha virt. eigenvalues -- 8.73033 8.73506 8.74280 8.76636 8.78507 Alpha virt. eigenvalues -- 8.80636 8.81314 8.83039 8.86207 8.86935 Alpha virt. eigenvalues -- 8.89057 8.93247 9.09152 9.16336 9.19516 Alpha virt. eigenvalues -- 9.23103 9.26030 9.28935 9.51335 9.58897 Alpha virt. eigenvalues -- 9.76693 9.80731 17.41197 17.81548 17.92654 Alpha virt. eigenvalues -- 23.75756 23.79297 23.92093 23.97662 24.04315 Alpha virt. eigenvalues -- 24.06315 24.08565 24.09146 24.09558 24.11994 Alpha virt. eigenvalues -- 24.12920 24.13986 24.14789 24.16792 24.20108 Alpha virt. eigenvalues -- 24.22569 24.23113 24.25094 24.26784 24.30969 Alpha virt. eigenvalues -- 24.31376 24.34796 35.68008 35.70050 35.81551 Alpha virt. eigenvalues -- 35.81914 35.94558 50.25511 66.95851 67.00920 Alpha virt. eigenvalues -- 189.55904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.784851 -0.003997 0.000019 -0.000718 -0.021353 -0.020249 2 F -0.003997 9.299221 0.000210 -0.001104 -0.037233 -0.007014 3 F 0.000019 0.000210 9.352509 0.002805 0.000811 0.000162 4 O -0.000718 -0.001104 0.002805 8.268572 0.040459 -0.003964 5 N -0.021353 -0.037233 0.000811 0.040459 6.850760 -0.199569 6 N -0.020249 -0.007014 0.000162 -0.003964 -0.199569 7.602605 7 N 0.000599 0.002228 0.000436 -0.001585 0.020552 -0.013895 8 N -0.285743 0.000643 -0.000024 0.010617 0.010309 0.003821 9 N 0.000053 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001670 0.001079 -0.000509 0.005824 -0.046738 0.340253 11 C -0.000690 -0.035827 -0.005365 -0.009812 0.255816 -0.153984 12 C 0.524664 0.113678 0.001418 -0.166045 -0.604003 -0.756686 13 C -0.291583 -0.117403 -0.025985 0.272782 -0.200385 0.085635 14 C 0.392797 -0.047068 0.008182 -0.106103 -0.021783 -0.170417 15 C -0.221773 -0.001692 -0.005137 0.088150 0.011469 0.002401 16 C -1.250486 0.024557 0.000515 -0.009734 -0.029381 -0.076686 17 C -2.826615 -0.003597 -0.000005 -0.017839 0.021288 0.018144 18 C 2.426765 0.008120 0.000029 -0.018024 -0.008050 -0.046495 19 C -0.014769 -0.000000 -0.000000 -0.000012 -0.000024 0.000187 20 C 0.311599 0.000019 -0.000001 0.007270 0.001515 -0.001119 21 C -0.252173 -0.000020 0.000000 0.001672 0.000046 0.001397 22 C -0.013751 -0.000002 -0.000000 0.001744 -0.000595 0.000092 23 C -0.042635 -0.000002 -0.000000 -0.000688 -0.000035 0.000809 24 C -0.053784 -0.000005 0.000001 -0.009704 -0.000825 0.005075 25 C 0.286655 0.000058 -0.000001 0.010410 -0.003061 -0.002805 26 C -0.196306 -0.030016 -0.057411 -0.107777 -0.060466 0.493974 27 C 0.004139 -0.001851 -0.118132 -0.018719 0.164765 0.155899 28 C 0.030573 -0.011657 0.305564 0.051555 0.015811 -0.092382 29 C -0.014015 0.076756 -0.156521 0.043267 0.033723 0.068158 30 C -0.021462 -0.018931 0.031501 0.012339 0.120976 -0.018449 31 C -0.155225 0.110368 0.017779 -0.000269 0.198127 0.089444 32 H -0.000080 0.000027 -0.000186 -0.000782 0.027076 -0.052571 33 H 0.001001 0.018648 -0.000408 -0.001748 -0.078250 -0.003206 34 H 0.015757 -0.000461 0.000825 0.072968 -0.056837 0.077748 35 H -0.122591 0.025199 0.000468 -0.010153 -0.021112 -0.016140 36 H -0.203237 -0.000071 -0.000000 -0.000455 -0.000585 0.000168 37 H 0.014654 0.000004 0.000000 0.000043 0.000156 -0.000052 38 H 0.000509 -0.000000 -0.000000 0.000015 -0.000003 0.000006 39 H 0.000656 0.000000 -0.000000 0.000049 0.000036 0.000006 40 H -0.000437 0.000056 -0.000019 0.003241 0.001585 -0.003716 41 H -0.003887 -0.001717 -0.023816 -0.017747 -0.005861 -0.003629 42 H -0.000094 -0.001318 -0.016693 -0.000375 -0.000963 0.000535 43 H 0.001147 -0.023191 -0.001552 -0.000284 -0.000221 -0.001599 44 H -0.053954 -0.038690 -0.000055 0.016676 0.095970 0.043591 45 H -0.049019 0.001501 0.000067 -0.001825 -0.074790 0.034758 46 H 0.003929 -0.001627 0.001096 -0.011695 0.000290 0.001652 47 H -0.000400 -0.000811 -0.000281 -0.000434 -0.001176 -0.000614 48 H -0.000711 0.001142 -0.003178 0.010734 0.003069 0.000219 7 8 9 10 11 12 1 S 0.000599 -0.285743 0.000053 -0.001670 -0.000690 0.524664 2 F 0.002228 0.000643 0.000000 0.001079 -0.035827 0.113678 3 F 0.000436 -0.000024 0.000000 -0.000509 -0.005365 0.001418 4 O -0.001585 0.010617 -0.000000 0.005824 -0.009812 -0.166045 5 N 0.020552 0.010309 0.000000 -0.046738 0.255816 -0.604003 6 N -0.013895 0.003821 -0.000000 0.340253 -0.153984 -0.756686 7 N 6.851128 -0.000297 0.000000 0.273894 0.209323 0.076373 8 N -0.000297 7.015425 0.000015 0.001682 0.008554 0.054826 9 N 0.000000 0.000015 6.962182 0.000000 -0.000000 -0.000003 10 C 0.273894 0.001682 0.000000 5.051130 -0.202827 -0.103908 11 C 0.209323 0.008554 -0.000000 -0.202827 6.135257 -1.046188 12 C 0.076373 0.054826 -0.000003 -0.103908 -1.046188 15.374793 13 C 0.018353 0.106561 -0.000008 -0.044851 0.135770 -2.284870 14 C 0.003469 -0.380712 0.000021 -0.008851 -0.080306 1.284967 15 C -0.000480 0.152513 -0.000001 0.003065 0.001775 -0.260445 16 C 0.003703 0.401449 -0.000127 -0.009892 -0.031836 0.504608 17 C -0.000551 0.119991 0.000001 0.003324 0.001285 -0.333999 18 C 0.000288 -0.160733 -0.003669 -0.004071 0.008850 0.272789 19 C -0.000001 -0.000853 -0.282937 0.000023 -0.000007 -0.000351 20 C -0.000039 -0.225589 0.027428 -0.000957 0.000651 -0.018549 21 C -0.000026 -0.102619 0.003596 0.000273 0.000085 -0.039097 22 C 0.000001 -0.041328 -0.049673 0.000002 -0.000215 0.001889 23 C -0.000000 0.015698 0.641424 0.000065 -0.000085 -0.001497 24 C 0.000011 0.067983 -0.023718 0.000808 -0.000120 -0.020927 25 C 0.000055 0.110041 0.002624 0.000402 -0.000790 0.084713 26 C 0.014805 0.079649 -0.000003 0.040994 0.123024 -2.444173 27 C -0.019717 0.012388 0.000000 0.023312 0.101028 -1.809419 28 C 0.009510 -0.002430 0.000000 -0.025150 -0.089475 0.801395 29 C -0.001134 0.002896 -0.000000 0.016796 0.075990 -0.585913 30 C -0.030349 -0.009367 0.000000 0.007028 0.074446 -0.713220 31 C -0.005204 0.002396 -0.000000 0.007929 0.002225 -1.560646 32 H -0.025007 -0.000173 0.000000 0.407974 -0.029521 0.026528 33 H -0.002522 -0.000440 -0.000000 -0.012265 0.355457 0.119527 34 H 0.000658 -0.009714 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-0.038690 0.001501 -0.001627 -0.000811 0.001142 3 F -0.001552 -0.000055 0.000067 0.001096 -0.000281 -0.003178 4 O -0.000284 0.016676 -0.001825 -0.011695 -0.000434 0.010734 5 N -0.000221 0.095970 -0.074790 0.000290 -0.001176 0.003069 6 N -0.001599 0.043591 0.034758 0.001652 -0.000614 0.000219 7 N -0.000217 -0.011260 0.007313 -0.000086 0.000028 0.000041 8 N -0.000142 0.024075 -0.024033 -0.016849 0.008428 0.006313 9 N 0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C 0.000078 0.000531 -0.012153 -0.000666 0.000084 0.000145 11 C -0.000188 0.035683 0.005311 0.003528 -0.000870 -0.002781 12 C 0.008776 -0.176610 0.185637 -0.030297 -0.001587 -0.012503 13 C 0.010756 -0.068445 0.187278 -0.011746 -0.019759 -0.002198 14 C -0.002337 -0.005312 -0.041959 0.023630 -0.094350 -0.138179 15 C 0.001891 0.062039 -0.071168 0.314872 0.559199 0.515375 16 C -0.003080 0.010101 0.033122 0.006552 -0.008553 -0.058938 17 C -0.000188 0.048840 0.018273 -0.015776 0.012953 -0.006263 18 C -0.000344 -0.046972 -0.044992 0.002924 -0.045412 -0.008871 19 C -0.000000 0.000177 0.000407 0.000118 -0.000013 0.000005 20 C -0.000020 -0.004506 0.008509 -0.003435 -0.002675 0.002356 21 C -0.000013 -0.000144 -0.006077 0.002365 -0.001824 -0.000217 22 C -0.000000 -0.000799 -0.002146 0.000533 -0.000009 0.000093 23 C -0.000000 0.000349 0.004680 0.000892 -0.000245 -0.000007 24 C 0.000001 0.002947 0.002116 -0.000566 0.001248 -0.000795 25 C 0.000005 0.000437 -0.009246 0.007681 0.000458 -0.001000 26 C 0.011750 0.034978 0.075672 0.016056 0.022541 0.025127 27 C -0.000852 0.041566 0.015794 0.037056 -0.016391 0.033000 28 C 0.006396 -0.024067 -0.010619 0.016980 -0.012967 -0.039264 29 C -0.099973 0.014826 0.005649 0.000604 0.000852 0.011580 30 C 0.327421 0.076786 -0.033490 -0.005891 0.003955 0.021909 31 C 0.042567 0.162287 -0.028420 -0.013459 0.015248 0.053479 32 H -0.000017 0.002141 -0.003826 -0.000007 0.000008 -0.000063 33 H -0.003647 -0.047748 0.021973 0.000073 -0.000138 -0.001063 34 H -0.000128 -0.004915 0.018697 0.012754 -0.001113 -0.000594 35 H -0.006392 -0.042570 0.009620 0.005018 -0.029078 -0.033088 36 H -0.000006 0.000885 -0.001248 -0.000857 0.001012 -0.000305 37 H 0.000000 0.000440 -0.001312 0.000412 -0.000309 0.000005 38 H -0.000000 -0.000025 -0.000065 -0.000042 0.000031 -0.000000 39 H 0.000000 0.000021 -0.000481 0.000222 -0.000040 -0.000017 40 H 0.000001 0.000541 -0.001372 -0.006874 0.001776 0.000635 41 H 0.001410 0.001522 -0.002771 -0.004110 0.001210 0.001404 42 H 0.004142 0.000160 0.000023 -0.000105 0.000072 -0.000080 43 H 0.644534 -0.000325 0.000069 0.000249 0.000116 -0.000419 44 H -0.000325 0.792260 -0.126336 -0.000714 0.001055 0.003626 45 H 0.000069 -0.126336 0.746082 0.002012 -0.002319 -0.001279 46 H 0.000249 -0.000714 0.002012 0.609496 -0.021892 -0.043943 47 H 0.000116 0.001055 -0.002319 -0.021892 0.551840 0.001570 48 H -0.000419 0.003626 -0.001279 -0.043943 0.001570 0.585605 Mulliken charges: 1 1 S -0.676962 2 F -0.298206 3 F -0.309115 4 O -0.403594 5 N 0.598692 6 N -0.381498 7 N -0.382263 8 N 0.021286 9 N -0.268320 10 C 0.278676 11 C 0.200167 12 C -0.627612 13 C -0.357187 14 C -0.176233 15 C -0.522163 16 C 1.096997 17 C 0.540428 18 C -0.338342 19 C -0.669771 20 C 0.718927 21 C -0.194167 22 C -0.317945 23 C 0.943139 24 C -0.450626 25 C 0.012089 26 C 0.397523 27 C -0.139077 28 C -0.134223 29 C 0.091740 30 C -0.207238 31 C 0.258860 32 H 0.018796 33 H 0.007224 34 H 0.395872 35 H 0.134591 36 H 0.039104 37 H 0.037995 38 H 0.080044 39 H 0.094223 40 H 0.002506 41 H 0.085451 42 H 0.093520 43 H 0.083825 44 H 0.178936 45 H 0.166389 46 H 0.119641 47 H 0.079577 48 H 0.078323 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.676962 2 F -0.298206 3 F -0.309115 4 O -0.007722 5 N 0.598692 6 N -0.381498 7 N -0.382263 8 N 0.021286 9 N -0.268320 10 C 0.297472 11 C 0.207391 12 C -0.282287 13 C -0.357187 14 C -0.041642 15 C -0.244621 16 C 1.096997 17 C 0.579532 18 C -0.338342 19 C -0.669771 20 C 0.718927 21 C -0.156172 22 C -0.237901 23 C 0.943139 24 C -0.356403 25 C 0.014595 26 C 0.397523 27 C -0.053626 28 C -0.134223 29 C 0.185259 30 C -0.123413 31 C 0.258860 Electronic spatial extent (au): = 100080.2832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5819 Y= 0.4265 Z= -2.0162 Tot= 9.8010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.5716 YY= -205.4008 ZZ= -224.3013 XY= -76.9583 XZ= -73.5939 YZ= 4.3925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5197 YY= 3.6905 ZZ= -15.2101 XY= -76.9583 XZ= -73.5939 YZ= 4.3925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.4791 YYY= -5317.4280 ZZZ= -3825.4585 XYY= -809.0797 XXY= -1636.0662 XXZ= -1180.4044 XZZ= -855.0181 YZZ= -1468.5955 YYZ= -1113.2671 XYZ= -444.9280 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3666.9685 YYYY= -98266.1845 ZZZZ= -58212.6031 XXXY= -1834.9874 XXXZ= -2378.8020 YYYX= -9676.4659 YYYZ= -26409.1984 ZZZX= -10766.0670 ZZZY= -22931.7435 XXYY= -15599.2176 XXZZ= -10489.4893 YYZZ= -21029.4406 XXYZ= -8160.5487 YYXZ= -3964.0849 ZZXY= -4511.8932 N-N= 3.133665931084D+03 E-N=-1.047951052189D+04 KE= 1.792892187566D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\06-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0, -2.901145,8.086291,6.690735\F,0,-1.728372,11.014376,3.034126\F,0,2.309 241,9.219951,-0.088452\O,0,1.183027,8.321563,4.465792\N,0,1.082096,11. 276538,4.991513\N,0,2.353295,11.065674,5.388071\N,0,2.189099,12.999845 ,4.22891\N,0,-0.47319,7.322534,6.508627\N,0,3.562752,4.012983,12.04512 4\C,0,2.973038,12.125799,4.907898\C,0,1.006455,12.4269,4.299482\C,0,0. 044184,10.308588,5.234527\C,0,0.064051,9.132851,4.228538\C,0,-1.251565 ,8.307414,4.386442\C,0,-1.243527,7.077576,3.477986\C,0,-1.419507,7.883 12,5.814509\C,0,-2.169785,7.365905,8.062215\C,0,-0.873567,7.026031,7.7 91394\C,0,2.812857,4.525965,11.325764\C,0,0.072006,6.389151,8.71328\C, 0,-0.186718,6.321772,10.085617\C,0,0.705734,5.710503,10.94444\C,0,1.88 6737,5.156818,10.440905\C,0,2.159046,5.224982,9.072412\C,0,1.257269,5. 835911,8.221091\C,0,0.181202,9.636756,2.802573\C,0,1.215634,9.197576,1 .983113\C,0,1.303587,9.659263,0.682834\C,0,0.394443,10.553038,0.148338 \C,0,-0.638784,11.002662,0.958324\C,0,-0.723226,10.538854,2.255419\H,0 ,4.028611,12.27713,5.059661\H,0,0.081369,12.794392,3.887267\H,0,1.0350 51,7.8877,5.321172\H,0,-2.084293,8.956767,4.11579\H,0,-2.728241,7.2157 86,8.969677\H,0,-1.0857,6.764885,10.490645\H,0,0.501068,5.664456,12.00 4131\H,0,3.07258,4.797629,8.685236\H,0,1.460705,5.884154,7.161728\H,0, 1.945494,8.504573,2.369605\H,0,0.500684,10.889588,-0.871967\H,0,-1.373 83,11.707985,0.599932\H,0,-0.910525,10.82667,5.195703\H,0,0.187953,9.9 10934,6.236566\H,0,-0.383973,6.452758,3.711922\H,0,-2.151507,6.49359,3 .618074\H,0,-1.181175,7.376823,2.433268\\Version=ES64L-G16RevA.03\HF=- 1797.9618873\RMSD=4.528e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 1 days 18 hours 12 minutes 25.0 seconds. Elapsed time: 0 days 10 hours 34 minutes 5.1 seconds. File lengths (MBytes): RWF= 5034 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 6 19:25:39 2024.