Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_acetone_UV.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_acetone_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96973.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= 96975. 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 1-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=ace tone) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=19,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=19/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99288 7.92721 6.6766 F -2.00822 10.81199 2.83581 F 2.41062 9.47121 -0.00129 O 1.07297 8.39357 4.46977 N 1.11758 11.16863 5.08506 N 2.15046 10.9054 5.91733 N 2.70212 12.54785 4.4642 N -0.51119 7.35822 6.486 N 3.78961 4.28281 11.97937 C 3.07154 11.75701 5.5064 C 1.46671 12.14312 4.22743 C -0.10499 10.39589 5.14485 C -0.06466 9.16895 4.19274 C -1.36513 8.31899 4.37164 C -1.37326 7.10372 3.43311 C -1.49913 7.85896 5.79988 C -2.2092 7.23557 8.04013 C -0.8908 7.00728 7.76511 C 2.9979 4.74516 11.269 C 0.10987 6.4295 8.68137 C -0.10832 6.39906 10.06415 C 0.83287 5.84439 10.91644 C 2.01767 5.31703 10.38996 C 2.25155 5.34982 9.01093 C 1.30092 5.9033 8.16753 C 0.0617 9.65265 2.75073 C 1.18718 9.32629 1.99622 C 1.31207 9.80087 0.70073 C 0.35134 10.60135 0.10545 C -0.77715 10.93314 0.84681 C -0.9004 10.45789 2.14112 H 4.04188 11.81399 5.97901 H 0.79892 12.52217 3.46729 H 0.90631 7.94804 5.31991 H -2.21995 8.95633 4.13533 H -2.75769 7.02187 8.94534 H -1.01158 6.8262 10.48561 H 0.65827 5.82628 11.986 H 3.17043 4.94148 8.60604 H 1.47588 5.92507 7.0984 H 1.96085 8.7066 2.42907 H 0.48365 10.9552 -0.9097 H -1.56077 11.5563 0.43288 H -0.94593 11.04531 4.89983 H -0.21106 10.06103 6.17704 H -0.49368 6.48238 3.61418 H -2.26952 6.50184 3.59961 H -1.36473 7.42609 2.38952 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992880 7.927209 6.676596 2 9 0 -2.008218 10.811986 2.835810 3 9 0 2.410618 9.471210 -0.001289 4 8 0 1.072966 8.393568 4.469768 5 7 0 1.117576 11.168629 5.085063 6 7 0 2.150455 10.905399 5.917330 7 7 0 2.702120 12.547846 4.464199 8 7 0 -0.511188 7.358219 6.485997 9 7 0 3.789612 4.282808 11.979371 10 6 0 3.071539 11.757007 5.506402 11 6 0 1.466713 12.143120 4.227435 12 6 0 -0.104988 10.395895 5.144853 13 6 0 -0.064657 9.168946 4.192740 14 6 0 -1.365131 8.318994 4.371644 15 6 0 -1.373261 7.103719 3.433109 16 6 0 -1.499132 7.858956 5.799877 17 6 0 -2.209195 7.235573 8.040135 18 6 0 -0.890800 7.007278 7.765114 19 6 0 2.997900 4.745161 11.268999 20 6 0 0.109872 6.429495 8.681373 21 6 0 -0.108321 6.399056 10.064153 22 6 0 0.832868 5.844393 10.916445 23 6 0 2.017669 5.317033 10.389961 24 6 0 2.251548 5.349818 9.010926 25 6 0 1.300921 5.903303 8.167530 26 6 0 0.061699 9.652652 2.750725 27 6 0 1.187178 9.326288 1.996217 28 6 0 1.312072 9.800872 0.700728 29 6 0 0.351343 10.601352 0.105449 30 6 0 -0.777147 10.933145 0.846811 31 6 0 -0.900398 10.457894 2.141115 32 1 0 4.041881 11.813991 5.979012 33 1 0 0.798920 12.522169 3.467294 34 1 0 0.906308 7.948041 5.319912 35 1 0 -2.219952 8.956330 4.135332 36 1 0 -2.757685 7.021875 8.945343 37 1 0 -1.011576 6.826202 10.485608 38 1 0 0.658266 5.826282 11.986002 39 1 0 3.170432 4.941483 8.606042 40 1 0 1.475881 5.925067 7.098401 41 1 0 1.960848 8.706602 2.429065 42 1 0 0.483647 10.955199 -0.909700 43 1 0 -1.560773 11.556303 0.432879 44 1 0 -0.945926 11.045306 4.899833 45 1 0 -0.211060 10.061025 6.177045 46 1 0 -0.493681 6.482382 3.614177 47 1 0 -2.269515 6.501836 3.599606 48 1 0 -1.364730 7.426090 2.389521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903380 0.000000 3 F 8.727879 5.419679 0.000000 4 O 4.649590 4.244085 4.789674 0.000000 5 N 5.471346 3.867418 5.515811 2.842805 0.000000 6 N 5.991660 5.176780 6.095460 3.092849 1.352330 7 N 7.660157 5.277513 5.430584 4.462309 2.190546 8 N 2.553208 5.243422 7.422032 2.765261 4.374324 9 N 9.348972 12.643168 13.128494 8.981796 10.103751 10 C 7.267316 5.816275 5.999695 4.047422 2.083671 11 C 6.607591 3.972868 5.090399 3.777949 1.344268 12 C 4.096409 3.021108 5.802249 2.419221 1.447534 13 C 4.035584 2.884141 4.879368 1.404330 2.488503 14 C 2.848836 2.997892 5.891216 2.441210 3.846196 15 C 3.717729 3.809354 5.631860 2.953371 5.045465 16 C 1.733372 4.214884 7.179069 2.944603 4.279259 17 C 1.718069 6.317921 9.539667 4.986086 5.938753 18 C 2.539662 6.326331 8.791322 4.078907 5.341637 19 C 8.191767 11.531967 12.235188 7.952722 9.112498 20 C 3.986145 7.606782 9.483358 4.745814 6.033929 21 C 4.704410 8.679430 10.821105 6.055630 7.003070 22 C 6.078716 9.901788 11.612063 6.936540 7.901491 23 C 6.760747 10.171896 11.197753 6.738414 7.949420 24 C 6.292541 9.279706 9.911165 5.592458 7.110334 25 C 4.975521 7.966982 8.982816 4.463947 6.104005 26 C 5.264985 2.373995 3.622696 2.358614 2.976944 27 C 6.429328 3.622536 2.346878 2.646028 3.597226 28 C 7.599620 4.074954 1.344734 4.030303 4.596845 29 C 7.843140 3.614798 2.351431 4.943919 5.070056 30 C 6.923259 2.342292 3.608098 4.795642 4.648463 31 C 5.599414 1.354713 4.065251 3.684865 3.639257 32 H 8.067314 6.891112 6.626737 4.774051 3.125251 33 H 6.766907 3.347166 4.892544 4.257394 2.133258 34 H 4.128522 4.781988 5.735693 0.974174 3.236043 35 H 2.848601 2.275313 6.230483 3.357359 4.115258 36 H 2.454009 7.228626 10.618513 6.048653 6.864035 37 H 4.432421 8.683270 11.343830 6.556850 7.249541 38 H 6.777503 10.756086 12.651142 7.953409 8.739256 39 H 7.115036 9.725060 9.756121 5.781437 7.442369 40 H 4.914908 7.361427 7.990899 3.628436 5.628220 41 H 6.571788 4.511271 2.587187 2.247397 3.718469 42 H 8.877322 4.500972 2.596276 5.987314 6.031965 43 H 7.362422 2.555052 4.506447 5.765063 5.382068 44 H 4.131517 2.333044 6.145337 3.360446 2.075466 45 H 3.541362 3.867502 6.737424 2.709969 2.045601 46 H 4.208554 4.652435 5.517213 2.615158 5.169194 47 H 3.467393 4.385094 6.609635 3.938021 5.954656 48 H 4.613134 3.475276 4.914442 3.347507 5.237785 6 7 8 9 10 6 N 0.000000 7 N 2.261317 0.000000 8 N 4.471041 6.430027 0.000000 9 N 9.126549 11.223694 7.624447 0.000000 10 C 1.320036 1.359442 5.757159 9.913557 0.000000 11 C 2.203452 1.321397 5.648758 11.281528 2.088135 12 C 2.437896 3.601949 3.345316 9.962348 3.474718 13 C 3.300939 4.375581 2.955867 9.968017 4.273113 14 C 4.630117 5.868073 2.474428 10.036916 5.726399 15 C 5.748104 6.878255 3.182462 10.375519 6.760760 16 C 4.755428 6.435856 1.302894 8.885145 6.014313 17 C 6.081157 8.070228 2.305128 7.760289 7.399278 18 C 5.278152 7.382615 1.379640 6.862139 6.584970 19 C 8.204088 10.357349 6.482197 1.159830 9.076284 20 C 5.642484 7.870103 2.463315 5.387536 6.872721 21 C 6.527276 8.778706 3.726325 4.831195 7.719601 22 C 7.234706 9.490093 4.871039 3.508660 8.321011 23 C 7.159043 9.373782 5.079615 2.595309 8.150648 24 C 6.359641 8.525688 4.247546 3.509390 7.348887 25 C 5.550322 7.734854 2.868462 4.832155 6.669523 26 C 3.994955 4.276677 4.420959 11.309309 4.591427 27 C 4.335507 4.331792 5.188050 11.483585 4.666970 28 C 5.397759 4.862285 6.539126 12.798243 5.478749 29 C 6.091569 5.321061 7.209249 13.882929 6.156728 30 C 5.855065 5.272386 6.682159 13.748315 6.099420 31 C 4.875219 4.768936 5.351399 12.526738 5.365551 32 H 2.099247 2.151316 6.390726 9.632584 1.080820 33 H 3.231605 2.148639 6.123343 12.218296 3.147734 34 H 3.263553 5.011526 1.927936 8.129930 4.385342 35 H 5.106353 6.101961 3.316543 10.930948 6.141946 36 H 6.952730 8.968081 3.347874 7.718479 8.260003 37 H 6.892565 9.098688 4.065749 5.634855 8.110312 38 H 8.053126 10.292438 5.827908 3.491086 9.109479 39 H 6.621013 8.673577 4.887692 3.492361 7.487918 40 H 5.162721 7.232142 2.525353 5.645727 6.252368 41 H 4.127790 4.409808 4.938400 10.682822 4.473098 42 H 7.027736 6.028013 8.283978 14.885508 6.964657 43 H 6.654028 5.950374 7.440818 14.657825 6.873080 44 H 3.262277 3.969338 4.037267 10.875503 4.124860 45 H 2.521343 4.195800 2.736912 9.113734 3.755206 46 H 5.644382 6.908367 3.002457 9.652005 6.641760 47 H 6.655775 7.875209 3.486597 10.576274 7.731724 48 H 6.075159 6.861191 4.185004 11.331932 6.939184 11 12 13 14 15 11 C 0.000000 12 C 2.522835 0.000000 13 C 3.345446 1.553560 0.000000 14 C 4.760680 2.549378 1.563860 0.000000 15 C 5.838833 3.921353 2.560204 1.535515 0.000000 16 C 5.442690 2.967954 2.521246 1.506466 2.487532 17 C 7.220318 4.774723 4.810345 3.917151 4.684107 18 C 6.667077 4.354996 4.256428 3.668955 4.359855 19 C 10.327534 8.891787 8.889464 8.909648 9.277447 20 C 7.370488 5.318408 5.261452 4.931491 5.495320 21 C 8.339201 6.338316 6.492125 6.137621 6.787295 22 C 9.209700 7.409927 7.554231 7.334117 7.902735 23 C 9.212803 7.603399 7.588074 7.528296 7.942823 24 C 8.345460 6.779578 6.570043 6.589333 6.879495 25 C 7.381541 5.594331 5.322423 5.229928 5.568392 26 C 3.218255 2.512378 1.526219 2.538083 3.003634 27 C 3.604305 3.567585 2.533093 3.629267 3.682434 28 C 4.236473 4.702378 3.806424 4.779017 4.685249 29 C 4.540029 5.064192 4.350953 5.133796 5.126501 30 C 4.234096 4.383332 3.849062 4.427636 4.659270 31 C 3.577140 3.107887 2.563009 3.125081 3.625374 32 H 3.131747 4.461316 5.201027 6.635843 7.615251 33 H 1.080481 2.855222 3.537816 4.813278 5.837734 34 H 4.371069 2.654309 1.924552 2.489227 3.077229 35 H 4.873973 2.750373 2.166517 1.092135 2.154570 36 H 8.144406 5.732760 5.869374 4.953832 5.684017 37 H 8.577661 6.487548 6.781246 6.303490 7.067218 38 H 10.037499 8.262278 8.510638 8.263546 8.883182 39 H 8.598746 7.242846 6.914801 7.064633 7.216623 40 H 6.848848 5.128723 4.619402 4.608410 4.789697 41 H 3.909982 3.807479 2.725249 3.871174 3.833226 42 H 5.363556 6.108758 5.433804 6.185479 6.094423 43 H 4.889650 5.066414 4.698339 5.102187 5.372341 44 H 2.734619 1.090388 2.190284 2.808468 4.227293 45 H 3.309233 1.090325 2.180529 2.761526 4.198280 46 H 6.021892 4.220146 2.781443 2.169407 1.092019 47 H 6.795414 4.715576 3.510938 2.171639 1.092362 48 H 5.800463 4.242469 2.824772 2.173957 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431368 0.000000 18 C 2.226562 1.365987 0.000000 19 C 7.735006 6.613740 5.702313 0.000000 20 C 3.596564 2.537522 1.474689 4.227706 0.000000 21 C 4.716960 3.034812 2.503555 3.719628 1.400220 22 C 5.972935 4.411654 3.775476 2.453562 2.420871 23 C 6.316497 5.202774 4.266842 1.435478 2.792227 24 C 5.538430 4.939305 3.764780 2.453884 2.420968 25 C 4.155798 3.756606 2.486833 3.720234 1.399825 26 C 3.866635 6.243163 5.748857 10.259909 6.750085 27 C 4.882331 7.241228 6.555606 10.499996 7.365006 28 C 6.138015 8.535044 7.909637 11.835987 8.746551 29 C 6.585705 8.991333 8.551652 12.881152 9.539873 30 C 5.874076 8.213812 7.955392 12.695043 9.080200 31 C 4.527637 6.847973 6.598197 11.452088 7.747491 32 H 6.810082 8.017861 7.115194 8.890569 7.194181 33 H 5.698030 7.609713 7.193082 11.233164 8.048732 34 H 2.454474 4.196854 3.177050 7.072824 3.773554 35 H 2.120029 4.267154 4.329061 9.790257 5.699076 36 H 3.489787 1.079773 2.208713 6.611321 2.939979 37 H 4.822900 2.753582 2.729187 4.584793 2.161084 38 H 6.859612 5.077234 4.648683 2.675220 3.403700 39 H 6.179890 5.875669 4.633387 2.675752 3.403951 40 H 3.778464 4.022943 2.686422 4.593757 2.150867 41 H 4.904318 7.144039 6.284347 9.742326 6.906713 42 H 7.650919 10.059153 9.629516 13.899883 10.611804 43 H 6.517579 8.772657 8.654719 13.586561 9.854586 44 H 3.356925 5.096215 4.951620 9.788354 6.059741 45 H 2.578855 3.930245 3.508473 8.030182 4.422970 46 H 2.771854 4.806182 4.202796 8.591005 5.103288 47 H 2.697491 4.501145 4.416762 9.468429 5.611691 48 H 3.440344 5.716542 5.412672 10.250124 6.538735 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407646 1.399660 0.000000 24 C 2.789116 2.426574 1.399111 0.000000 25 C 2.414314 2.789100 2.407621 1.386129 0.000000 26 C 8.006311 9.043037 8.998963 7.905690 6.703362 27 C 8.679781 9.582254 9.339099 8.133347 7.057965 28 C 10.062981 10.965593 10.699716 9.473853 8.422844 29 C 10.818797 11.821090 11.682117 10.511751 9.379260 30 C 10.293915 11.396713 11.420307 10.344047 9.121985 31 C 8.937342 10.064543 10.148252 9.122582 7.868150 32 H 7.951986 8.385232 8.109523 7.360933 6.873042 33 H 9.046223 10.004184 10.065915 9.180665 8.133487 34 H 5.092804 5.979290 5.819169 4.709991 3.527832 35 H 6.793346 8.061474 8.385839 7.534763 6.162478 36 H 2.942579 4.261898 5.272325 5.281334 4.281177 37 H 1.084411 2.133435 3.385715 3.873290 3.401892 38 H 2.146912 1.083866 2.157466 3.408320 3.872940 39 H 3.873090 3.408433 2.156912 1.083982 2.147664 40 H 3.395592 3.872652 3.390812 2.142504 1.083569 41 H 8.240194 9.027746 8.652645 7.394146 6.420589 42 H 11.896820 12.887979 12.721025 11.531027 10.420446 43 H 11.021264 12.176230 12.283209 11.253317 9.998526 44 H 6.997101 8.149431 8.469800 7.717740 6.493563 45 H 5.341365 6.428972 6.724682 6.024184 4.851265 46 H 6.462015 7.449153 7.319574 6.159861 4.928382 47 H 6.817015 7.974531 8.117427 7.144896 5.828566 48 H 7.844319 8.946487 8.938444 7.825048 6.542932 26 27 28 29 30 26 C 0.000000 27 C 1.393736 0.000000 28 C 2.405803 1.385323 0.000000 29 C 2.825139 2.428871 1.384964 0.000000 30 C 2.442993 2.785982 2.380802 1.390393 0.000000 31 C 1.394873 2.378971 2.720554 2.394028 1.384297 32 H 5.561931 5.495512 6.274136 7.041968 7.094956 33 H 3.048130 3.539557 3.914418 3.897674 3.446145 34 H 3.196840 3.609072 4.993444 5.876961 5.635024 35 H 2.758248 4.039953 4.998495 5.055454 4.099250 36 H 7.296794 8.316406 9.605177 10.031074 9.209060 37 H 8.304767 9.118920 10.487701 11.129106 10.479902 38 H 10.014357 10.598377 11.982581 12.807929 12.337829 39 H 8.132901 8.176160 9.463675 10.594407 10.568304 40 H 5.898906 6.138724 7.481906 8.487261 8.321019 41 H 2.145983 1.081635 2.146040 3.402907 3.867511 42 H 3.908117 3.404800 2.147612 1.083162 2.162272 43 H 3.410090 3.868879 3.377354 2.162251 1.083391 44 H 2.751992 3.992010 4.927439 4.986594 4.058085 45 H 3.461334 4.469254 5.690137 6.121481 5.430694 46 H 3.332358 3.678435 4.770881 5.476418 5.248615 47 H 4.010337 4.743112 5.667001 5.990331 5.426006 48 H 2.668847 3.205881 3.956878 4.271321 3.876163 31 32 33 34 35 31 C 0.000000 32 H 6.402701 0.000000 33 H 2.984571 4.162576 0.000000 34 H 4.434896 5.021135 4.936231 0.000000 35 H 2.823618 7.125723 4.719647 3.491902 0.000000 36 H 7.845589 8.831625 8.538834 5.237020 5.212243 37 H 9.101215 8.409808 9.218387 5.623275 6.806146 38 H 10.991045 9.131563 10.836193 7.000010 8.928290 39 H 9.423255 7.408919 9.460317 4.996429 8.072328 40 H 7.125160 6.520492 7.560752 2.753155 5.623835 41 H 3.366997 5.156422 4.121474 3.169301 4.522477 42 H 3.386793 7.800827 4.659707 6.930347 6.062778 43 H 2.135572 7.887695 3.963423 6.556610 4.571929 44 H 2.820931 5.160787 2.697736 3.633220 2.563479 45 H 4.113566 4.604304 3.797373 2.539270 3.069950 46 H 4.259111 7.388493 6.178302 2.649086 3.061378 47 H 4.433066 8.585702 6.758492 3.890606 2.512767 48 H 3.077198 7.833873 5.640301 3.743960 2.474044 36 37 38 39 40 36 H 0.000000 37 H 2.336579 0.000000 38 H 4.726920 2.457518 0.000000 39 H 6.291719 4.957230 4.303252 0.000000 40 H 4.747343 4.297983 4.956500 2.472230 0.000000 41 H 8.219777 8.790853 10.066181 7.334457 5.456632 42 H 11.095005 12.212180 13.879316 11.572940 9.508756 43 H 9.718831 11.123526 13.085562 11.529993 9.239116 44 H 5.986369 7.000431 8.945694 8.242393 6.075829 45 H 4.835825 5.446891 7.241047 6.598805 4.560791 46 H 5.817052 6.899492 8.476137 6.381129 4.040989 47 H 5.393112 7.007471 8.908418 7.555933 5.157734 48 H 6.714351 8.125959 9.937019 8.086167 5.700499 41 42 43 44 45 41 H 0.000000 42 H 4.287851 0.000000 43 H 4.950492 2.518630 0.000000 44 H 4.474770 5.983517 4.537933 0.000000 45 H 4.538612 7.176637 6.087120 1.772035 0.000000 46 H 3.518005 6.436360 6.083093 4.762112 4.410766 47 H 4.911938 6.909861 6.006506 4.907708 4.852654 48 H 3.563810 5.172617 4.574444 4.424453 4.755962 46 47 48 46 H 0.000000 47 H 1.776000 0.000000 48 H 1.774569 1.771211 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): 0.2319499 0.0729772 0.0655438 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4911284846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4486728278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2243 1241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2081 1048. Error on total polarization charges = 0.01971 SCF Done: E(RwB97XD) = -1795.39805269 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.14273788D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 20.4930, EpsInf= 1.8463) Inv3: Mode=1 IEnd= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2243 1241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2081 1048. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 13 New state 5 was old state 16 New state 6 was old state 12 New state 7 was old state 10 New state 8 was old state 35 New state 9 was old state 2 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 9 New state 9 was old state 10 New state 10 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 6 was old state 7 New state 7 was old state 6 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 162 NMult 152 NNew 10 Iteration 9 Dimension 168 NMult 162 NNew 6 Iteration 10 Dimension 172 NMult 168 NNew 4 Iteration 11 Dimension 174 NMult 172 NNew 2 Iteration 12 Dimension 176 NMult 174 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8786 1.0453 -1.4686 6.7784 0.7594 2 -0.0787 -0.1313 0.6274 0.4170 0.0503 3 -0.1716 0.6018 -1.1063 1.6156 0.2071 4 0.0674 0.2555 -0.4481 0.2706 0.0350 5 0.1004 0.1056 -0.2673 0.0927 0.0131 6 -0.1067 0.0191 0.5258 0.2883 0.0417 7 0.6854 -0.4678 0.2901 0.7728 0.1121 8 0.7175 -0.0709 -1.2429 2.0647 0.3051 9 -0.2314 0.1181 -0.0997 0.0774 0.0115 10 -0.1139 -0.2239 0.3682 0.1987 0.0306 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3158 -0.1751 0.2462 0.1910 0.7577 2 0.0145 0.0239 -0.1130 0.0136 0.0500 3 0.0323 -0.1164 0.2146 0.0607 0.2102 4 -0.0146 -0.0492 0.0868 0.0102 0.0349 5 -0.0213 -0.0226 0.0565 0.0042 0.0131 6 0.0241 -0.0014 -0.1132 0.0134 0.0412 7 -0.1498 0.1022 -0.0636 0.0369 0.1131 8 -0.1589 0.0174 0.2772 0.1024 0.3079 9 0.0514 -0.0268 0.0212 0.0038 0.0114 10 0.0267 0.0531 -0.0852 0.0108 0.0311 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8193 5.0797 -3.7628 2 -1.8429 -0.0783 -0.2871 3 4.6242 0.9168 -0.3653 4 2.1958 1.0783 0.7091 5 0.5851 -0.0445 -0.4449 6 -0.9754 0.7753 -0.1843 7 -2.7050 -2.9460 1.6612 8 2.9168 -3.6287 1.9811 9 0.8586 1.0989 -0.6880 10 -1.5157 -0.0143 0.1127 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0636 -4.2543 8.2986 3.5452 5.7373 -0.0088 2 -0.0575 0.7302 -3.3575 0.2412 0.0923 -1.1509 3 0.7861 -3.6593 3.3054 0.2525 0.3619 2.4851 4 0.8235 -1.0711 2.6482 -0.8935 0.3706 -0.0905 5 -0.1262 -0.7142 1.5484 -0.4430 -0.2202 0.6497 6 -0.0323 -0.0536 -3.8421 0.3477 0.2260 -1.2449 7 -0.7068 2.4120 -1.6631 -1.4127 -2.8286 0.9231 8 -0.1304 0.1092 8.5919 -1.7592 -2.3240 3.9299 9 0.1336 -0.6457 -0.9327 0.8272 0.5700 0.5645 10 0.2372 1.7637 -2.0763 0.3938 0.4130 -0.7755 <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 1 129.5019 74.1980 -112.7157 30.3281 89.67 2 2.1942 32.0411 -18.9382 5.0990 88.97 3 -163.2816 178.7788 -146.5448 -43.6825 91.75 4 -92.6435 197.6344 -190.6687 -28.5593 95.25 5 -90.4832 -44.2243 12.3064 -40.8004 140.44 6 -31.4438 11.0530 8.2699 -4.0403 91.46 7 -45.1815 115.8575 -76.0778 -1.8006 90.11 8 61.8375 -81.6521 91.3345 23.8399 89.21 9 -17.8446 65.0244 -47.1002 0.0266 90.00 10 -100.6762 -56.7047 2.2206 -51.7201 108.75 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 7730.7219 -3755.0479 -3907.7148 22.6531 2 -102.5806 -7.2698 127.3859 5.8451 3 561.2018 -390.1771 -285.7786 -38.2513 4 -104.5840 -194.8489 224.6976 -24.9118 5 -41.5578 3.3242 -84.1023 -40.7786 6 -73.5829 -10.4566 68.5164 -5.1743 7 1311.0774 -974.6303 -340.8021 -1.4516 8 -1480.0163 -181.8463 1741.2652 26.4676 9 140.4899 -91.7996 -48.5176 0.0576 10 -122.1292 -2.2621 -29.3304 -51.2405 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5932 -0.1830 -0.3616 1.1378 0.7585 2 -0.0011 -0.0031 -0.0709 0.0752 0.0501 3 -0.0055 -0.0701 -0.2374 0.3130 0.2087 4 -0.0010 -0.0126 -0.0389 0.0524 0.0350 5 -0.0021 -0.0024 -0.0151 0.0196 0.0131 6 -0.0026 -0.0000 -0.0596 0.0621 0.0414 7 -0.1026 -0.0478 -0.0185 0.1689 0.1126 8 -0.1140 -0.0012 -0.3445 0.4597 0.3065 9 -0.0119 -0.0032 -0.0021 0.0172 0.0114 10 -0.0030 -0.0119 -0.0314 0.0463 0.0309 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5728 eV 271.13 nm f=0.7594 =0.000 113 -> 114 0.67892 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.23000524 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 4.9190 eV 252.05 nm f=0.0503 =0.000 109 -> 114 0.50739 113 -> 115 -0.33011 113 -> 116 -0.17435 113 -> 117 0.18748 113 -> 118 -0.11656 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2335 eV 236.91 nm f=0.2071 =0.000 109 -> 114 0.14089 110 -> 121 0.17845 112 -> 115 -0.18575 112 -> 116 0.44509 113 -> 115 0.33485 113 -> 117 0.13060 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2778 eV 234.92 nm f=0.0350 =0.000 108 -> 115 0.10084 109 -> 114 0.18214 110 -> 121 -0.15385 112 -> 115 0.16375 112 -> 116 -0.31314 113 -> 115 0.40794 113 -> 116 0.12034 113 -> 117 0.19847 113 -> 118 -0.14760 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7554 eV 215.42 nm f=0.0131 =0.000 103 -> 114 -0.10539 103 -> 115 0.13193 107 -> 114 0.32793 107 -> 115 -0.44044 107 -> 117 -0.19500 107 -> 118 0.15051 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.9006 eV 210.12 nm f=0.0417 =0.000 108 -> 114 0.14757 109 -> 114 0.11446 113 -> 118 0.22296 113 -> 119 0.15908 113 -> 122 -0.11445 113 -> 124 -0.27288 113 -> 125 0.24078 113 -> 128 -0.19336 113 -> 131 -0.21541 113 -> 136 -0.11079 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.9216 eV 209.38 nm f=0.1121 =0.000 104 -> 115 -0.18468 106 -> 114 0.10968 108 -> 114 0.45403 109 -> 114 -0.18896 110 -> 114 0.18286 111 -> 114 0.11272 112 -> 114 -0.10834 113 -> 117 0.19648 113 -> 118 -0.12496 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 6.0322 eV 205.54 nm f=0.3051 =0.000 108 -> 114 -0.21188 109 -> 114 -0.30289 112 -> 121 0.10996 113 -> 115 -0.10253 113 -> 116 -0.18676 113 -> 117 0.37133 113 -> 118 -0.10574 113 -> 119 0.12304 113 -> 124 -0.12169 113 -> 125 0.11652 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0640 eV 204.46 nm f=0.0115 =0.000 110 -> 115 0.17666 110 -> 116 -0.38378 112 -> 120 0.16822 112 -> 121 0.39319 112 -> 123 0.12905 113 -> 117 -0.12238 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2954 eV 196.95 nm f=0.0306 =0.000 102 -> 114 -0.10917 103 -> 114 -0.15146 107 -> 114 0.47279 107 -> 115 0.27302 107 -> 133 -0.14435 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07159 -24.83884 -24.83183 -19.25775 -14.53188 Alpha occ. eigenvalues -- -14.46812 -14.45725 -14.44849 -14.43664 -10.38932 Alpha occ. eigenvalues -- -10.38588 -10.38173 -10.37610 -10.36016 -10.34691 Alpha occ. eigenvalues -- -10.34474 -10.34398 -10.34204 -10.33922 -10.33322 Alpha occ. eigenvalues -- -10.33049 -10.32564 -10.32375 -10.32019 -10.31972 Alpha occ. eigenvalues -- -10.31372 -10.31228 -10.31180 -10.30967 -10.30893 Alpha occ. eigenvalues -- -10.28340 -8.11134 -6.05944 -6.05579 -6.05295 Alpha occ. eigenvalues -- -1.35155 -1.34639 -1.19870 -1.15373 -1.09559 Alpha occ. eigenvalues -- -1.02862 -1.01993 -0.99360 -0.99278 -0.95805 Alpha occ. eigenvalues -- -0.93693 -0.92106 -0.91149 -0.88798 -0.87665 Alpha occ. eigenvalues -- -0.86851 -0.85064 -0.83954 -0.78208 -0.76668 Alpha occ. eigenvalues -- -0.75080 -0.74177 -0.73340 -0.73198 -0.71245 Alpha occ. eigenvalues -- -0.70021 -0.69397 -0.66580 -0.66380 -0.64950 Alpha occ. eigenvalues -- -0.64310 -0.63929 -0.62442 -0.61882 -0.60238 Alpha occ. eigenvalues -- -0.59124 -0.58611 -0.57905 -0.57433 -0.57052 Alpha occ. eigenvalues -- -0.56022 -0.55751 -0.54727 -0.54431 -0.54116 Alpha occ. eigenvalues -- -0.53226 -0.53121 -0.52939 -0.52307 -0.51962 Alpha occ. eigenvalues -- -0.51335 -0.50507 -0.50093 -0.49625 -0.48681 Alpha occ. eigenvalues -- -0.47928 -0.47643 -0.47186 -0.46531 -0.46203 Alpha occ. eigenvalues -- -0.45717 -0.45464 -0.45054 -0.44195 -0.43554 Alpha occ. eigenvalues -- -0.43264 -0.43135 -0.39615 -0.38770 -0.38356 Alpha occ. eigenvalues -- -0.38080 -0.37774 -0.37376 -0.35854 -0.35347 Alpha occ. eigenvalues -- -0.35050 -0.33190 -0.31393 Alpha virt. eigenvalues -- -0.01479 0.01961 0.02847 0.03545 0.03819 Alpha virt. eigenvalues -- 0.04379 0.04680 0.04697 0.05184 0.05277 Alpha virt. eigenvalues -- 0.05527 0.06014 0.06279 0.06906 0.06965 Alpha virt. eigenvalues -- 0.07146 0.07210 0.07657 0.08112 0.08402 Alpha virt. eigenvalues -- 0.08774 0.08835 0.09042 0.09546 0.09871 Alpha virt. eigenvalues -- 0.10035 0.10210 0.10433 0.10800 0.11364 Alpha virt. eigenvalues -- 0.11733 0.11815 0.12271 0.12688 0.12909 Alpha virt. eigenvalues -- 0.12973 0.13386 0.13614 0.14080 0.14312 Alpha virt. eigenvalues -- 0.14545 0.14725 0.15109 0.15255 0.15552 Alpha virt. eigenvalues -- 0.15627 0.15837 0.16170 0.16271 0.16752 Alpha virt. eigenvalues -- 0.16930 0.17041 0.17214 0.17424 0.17600 Alpha virt. eigenvalues -- 0.17788 0.17894 0.17962 0.18339 0.18443 Alpha virt. eigenvalues -- 0.18719 0.18865 0.19117 0.19515 0.19595 Alpha virt. eigenvalues -- 0.19769 0.19779 0.19939 0.20080 0.20449 Alpha virt. eigenvalues -- 0.20859 0.21101 0.21288 0.21424 0.21498 Alpha virt. eigenvalues -- 0.21897 0.22117 0.22381 0.22600 0.22821 Alpha virt. eigenvalues -- 0.23067 0.23389 0.23515 0.23649 0.23829 Alpha virt. eigenvalues -- 0.24067 0.24423 0.24541 0.24816 0.24877 Alpha virt. eigenvalues -- 0.25302 0.25505 0.25701 0.26094 0.26244 Alpha virt. eigenvalues -- 0.26403 0.26618 0.26938 0.27230 0.27424 Alpha virt. eigenvalues -- 0.27570 0.27705 0.28166 0.28456 0.28721 Alpha virt. eigenvalues -- 0.28955 0.29095 0.29305 0.29526 0.29883 Alpha virt. eigenvalues -- 0.30255 0.30475 0.30623 0.30935 0.31001 Alpha virt. eigenvalues -- 0.31200 0.31449 0.31542 0.31776 0.32126 Alpha virt. eigenvalues -- 0.32300 0.32466 0.32547 0.32801 0.32875 Alpha virt. eigenvalues -- 0.32992 0.33351 0.33475 0.33691 0.33922 Alpha virt. eigenvalues -- 0.34221 0.34344 0.34393 0.34647 0.35028 Alpha virt. eigenvalues -- 0.35250 0.35394 0.35537 0.35807 0.36114 Alpha virt. eigenvalues -- 0.36378 0.36440 0.36913 0.37207 0.37444 Alpha virt. eigenvalues -- 0.37749 0.37829 0.38395 0.38638 0.38725 Alpha virt. eigenvalues -- 0.39493 0.39613 0.39754 0.40011 0.40395 Alpha virt. eigenvalues -- 0.40531 0.40696 0.41141 0.41494 0.41737 Alpha virt. eigenvalues -- 0.42168 0.42286 0.42481 0.43032 0.43340 Alpha virt. eigenvalues -- 0.43777 0.44305 0.44472 0.44791 0.45149 Alpha virt. eigenvalues -- 0.45408 0.45588 0.46070 0.46775 0.47118 Alpha virt. eigenvalues -- 0.47298 0.47853 0.47890 0.48172 0.48461 Alpha virt. eigenvalues -- 0.48782 0.48832 0.48902 0.49432 0.49813 Alpha virt. eigenvalues -- 0.50208 0.50588 0.51050 0.51512 0.51993 Alpha virt. eigenvalues -- 0.52124 0.52287 0.52480 0.52973 0.53311 Alpha virt. eigenvalues -- 0.53559 0.54033 0.54210 0.54450 0.54917 Alpha virt. eigenvalues -- 0.54975 0.55131 0.55749 0.56290 0.56684 Alpha virt. eigenvalues -- 0.56749 0.56989 0.57106 0.57835 0.58231 Alpha virt. eigenvalues -- 0.58557 0.58917 0.59036 0.59385 0.59802 Alpha virt. eigenvalues -- 0.60356 0.60778 0.60873 0.61485 0.61822 Alpha virt. eigenvalues -- 0.62337 0.62446 0.63135 0.63299 0.63457 Alpha virt. eigenvalues -- 0.63729 0.64091 0.64984 0.65385 0.65399 Alpha virt. eigenvalues -- 0.65799 0.66419 0.66692 0.67055 0.67112 Alpha virt. eigenvalues -- 0.67409 0.67727 0.68011 0.68613 0.68971 Alpha virt. eigenvalues -- 0.69293 0.69650 0.69832 0.70496 0.70748 Alpha virt. eigenvalues -- 0.70844 0.71440 0.71608 0.72212 0.72357 Alpha virt. eigenvalues -- 0.72729 0.72944 0.73114 0.73683 0.73858 Alpha virt. eigenvalues -- 0.74375 0.74812 0.74928 0.75107 0.75463 Alpha virt. eigenvalues -- 0.75702 0.76008 0.76401 0.76810 0.77069 Alpha virt. eigenvalues -- 0.77492 0.78099 0.78435 0.78515 0.79225 Alpha virt. eigenvalues -- 0.79552 0.80001 0.80277 0.80535 0.80925 Alpha virt. eigenvalues -- 0.81266 0.81500 0.81567 0.81853 0.82205 Alpha virt. eigenvalues -- 0.82387 0.82841 0.83146 0.83664 0.83748 Alpha virt. eigenvalues -- 0.84065 0.84450 0.84733 0.85155 0.85283 Alpha virt. eigenvalues -- 0.85539 0.86086 0.86232 0.86949 0.87074 Alpha virt. eigenvalues -- 0.87187 0.87746 0.88252 0.88692 0.88924 Alpha virt. eigenvalues -- 0.89220 0.89391 0.89787 0.89954 0.90344 Alpha virt. eigenvalues -- 0.90647 0.90921 0.91155 0.91634 0.91869 Alpha virt. eigenvalues -- 0.92514 0.92586 0.93402 0.93471 0.94079 Alpha virt. eigenvalues -- 0.94586 0.94765 0.95015 0.95487 0.95857 Alpha virt. eigenvalues -- 0.96136 0.96549 0.96606 0.96670 0.97207 Alpha virt. eigenvalues -- 0.97348 0.97549 0.97951 0.98034 0.98538 Alpha virt. eigenvalues -- 0.98897 0.99332 0.99945 1.00228 1.00730 Alpha virt. eigenvalues -- 1.00849 1.01105 1.01437 1.02259 1.02295 Alpha virt. eigenvalues -- 1.02770 1.03028 1.03221 1.03528 1.03870 Alpha virt. eigenvalues -- 1.04283 1.04829 1.05457 1.05519 1.05764 Alpha virt. eigenvalues -- 1.06254 1.06755 1.07172 1.07559 1.07806 Alpha virt. eigenvalues -- 1.07986 1.08395 1.08787 1.09445 1.09968 Alpha virt. eigenvalues -- 1.10424 1.10636 1.11048 1.11267 1.11760 Alpha virt. eigenvalues -- 1.12489 1.12867 1.13252 1.13530 1.13704 Alpha virt. eigenvalues -- 1.14186 1.15107 1.15251 1.15658 1.16113 Alpha virt. eigenvalues -- 1.16601 1.17484 1.17888 1.18059 1.18689 Alpha virt. eigenvalues -- 1.18890 1.19526 1.19682 1.20127 1.20473 Alpha virt. eigenvalues -- 1.21214 1.22024 1.23146 1.23520 1.24153 Alpha virt. eigenvalues -- 1.24417 1.24857 1.25402 1.25822 1.26405 Alpha virt. eigenvalues -- 1.26645 1.26987 1.27769 1.28196 1.28554 Alpha virt. eigenvalues -- 1.29131 1.29333 1.30055 1.30571 1.30970 Alpha virt. eigenvalues -- 1.31584 1.32248 1.32666 1.33312 1.33468 Alpha virt. eigenvalues -- 1.34213 1.34909 1.35510 1.35860 1.36416 Alpha virt. eigenvalues -- 1.37580 1.37767 1.38340 1.38858 1.39017 Alpha virt. eigenvalues -- 1.40134 1.40655 1.41679 1.42009 1.42675 Alpha virt. eigenvalues -- 1.42945 1.43476 1.43780 1.44252 1.44776 Alpha virt. eigenvalues -- 1.45088 1.46953 1.47450 1.47799 1.48178 Alpha virt. eigenvalues -- 1.48642 1.49570 1.49876 1.50408 1.50417 Alpha virt. eigenvalues -- 1.51037 1.51898 1.51965 1.52154 1.52395 Alpha virt. eigenvalues -- 1.53328 1.53906 1.54630 1.54900 1.55557 Alpha virt. eigenvalues -- 1.56093 1.56619 1.57397 1.57537 1.58276 Alpha virt. eigenvalues -- 1.58734 1.59728 1.60284 1.60407 1.60939 Alpha virt. eigenvalues -- 1.61510 1.61622 1.62685 1.64229 1.64947 Alpha virt. eigenvalues -- 1.65693 1.66024 1.66147 1.66447 1.67964 Alpha virt. eigenvalues -- 1.68568 1.68994 1.70024 1.70960 1.71979 Alpha virt. eigenvalues -- 1.73035 1.73609 1.75210 1.75658 1.75852 Alpha virt. eigenvalues -- 1.76632 1.77153 1.77756 1.79119 1.79911 Alpha virt. eigenvalues -- 1.80309 1.81245 1.81429 1.82094 1.82660 Alpha virt. eigenvalues -- 1.84237 1.85456 1.85850 1.86213 1.87470 Alpha virt. eigenvalues -- 1.87889 1.88317 1.88937 1.89850 1.90425 Alpha virt. eigenvalues -- 1.92034 1.92887 1.93364 1.94729 1.95446 Alpha virt. eigenvalues -- 1.96111 1.96415 1.97264 1.97431 1.98685 Alpha virt. eigenvalues -- 1.98843 1.99605 2.01483 2.02762 2.04077 Alpha virt. eigenvalues -- 2.04816 2.05349 2.06867 2.07908 2.08304 Alpha virt. eigenvalues -- 2.08552 2.09930 2.10414 2.10854 2.12685 Alpha virt. eigenvalues -- 2.13102 2.13160 2.14570 2.15000 2.15758 Alpha virt. eigenvalues -- 2.17095 2.17591 2.18573 2.18802 2.19380 Alpha virt. eigenvalues -- 2.20039 2.21284 2.23162 2.23921 2.24910 Alpha virt. eigenvalues -- 2.25402 2.26253 2.27335 2.27717 2.28725 Alpha virt. eigenvalues -- 2.30322 2.31969 2.33693 2.34304 2.35725 Alpha virt. eigenvalues -- 2.36187 2.37777 2.38794 2.39453 2.39970 Alpha virt. eigenvalues -- 2.41533 2.43000 2.44509 2.45325 2.45780 Alpha virt. eigenvalues -- 2.46624 2.47664 2.48736 2.49936 2.50297 Alpha virt. eigenvalues -- 2.51241 2.53729 2.54022 2.54604 2.56243 Alpha virt. eigenvalues -- 2.56597 2.57922 2.58991 2.60018 2.61473 Alpha virt. eigenvalues -- 2.62152 2.62811 2.63353 2.64282 2.64632 Alpha virt. eigenvalues -- 2.65946 2.67528 2.68973 2.69776 2.70854 Alpha virt. eigenvalues -- 2.72768 2.73868 2.75104 2.76383 2.76731 Alpha virt. eigenvalues -- 2.77630 2.78937 2.80104 2.83163 2.84297 Alpha virt. eigenvalues -- 2.86188 2.87804 2.88511 2.92263 2.92423 Alpha virt. eigenvalues -- 2.92704 2.94426 2.97593 2.97707 2.98370 Alpha virt. eigenvalues -- 2.98672 2.98843 3.00198 3.00669 3.01103 Alpha virt. eigenvalues -- 3.01932 3.02845 3.03351 3.04085 3.04902 Alpha virt. eigenvalues -- 3.05584 3.05792 3.06991 3.07345 3.07779 Alpha virt. eigenvalues -- 3.10680 3.11267 3.12746 3.12968 3.13773 Alpha virt. eigenvalues -- 3.16218 3.16649 3.18171 3.19000 3.20029 Alpha virt. eigenvalues -- 3.20204 3.21320 3.22891 3.22936 3.23441 Alpha virt. eigenvalues -- 3.24117 3.24925 3.26426 3.27130 3.27781 Alpha virt. eigenvalues -- 3.28286 3.28696 3.30638 3.31612 3.32113 Alpha virt. eigenvalues -- 3.33418 3.34632 3.35405 3.36282 3.36814 Alpha virt. eigenvalues -- 3.38143 3.38514 3.38850 3.39953 3.40322 Alpha virt. eigenvalues -- 3.41937 3.42351 3.42912 3.43947 3.44788 Alpha virt. eigenvalues -- 3.45241 3.45596 3.46091 3.46990 3.48568 Alpha virt. eigenvalues -- 3.48911 3.49240 3.49638 3.50199 3.50588 Alpha virt. eigenvalues -- 3.51375 3.52012 3.52375 3.53140 3.53280 Alpha virt. eigenvalues -- 3.53858 3.54576 3.55175 3.55979 3.56863 Alpha virt. eigenvalues -- 3.57009 3.57142 3.57951 3.58217 3.58864 Alpha virt. eigenvalues -- 3.59616 3.61136 3.61451 3.61502 3.62591 Alpha virt. eigenvalues -- 3.63024 3.64162 3.64845 3.65237 3.66217 Alpha virt. eigenvalues -- 3.66681 3.67080 3.68148 3.68357 3.68786 Alpha virt. eigenvalues -- 3.69443 3.69824 3.70045 3.70866 3.71098 Alpha virt. eigenvalues -- 3.72087 3.72369 3.72968 3.73607 3.74436 Alpha virt. eigenvalues -- 3.74566 3.75217 3.75816 3.76839 3.76906 Alpha virt. eigenvalues -- 3.77670 3.78683 3.78748 3.79042 3.80029 Alpha virt. eigenvalues -- 3.80751 3.80988 3.81297 3.81876 3.83285 Alpha virt. eigenvalues -- 3.83318 3.84579 3.86009 3.86514 3.86969 Alpha virt. eigenvalues -- 3.87231 3.87569 3.88009 3.89486 3.90371 Alpha virt. eigenvalues -- 3.91044 3.92121 3.92994 3.93807 3.94262 Alpha virt. eigenvalues -- 3.95123 3.96464 3.96865 3.97415 3.97545 Alpha virt. eigenvalues -- 3.98986 3.99146 4.00385 4.01601 4.01901 Alpha virt. eigenvalues -- 4.02819 4.04486 4.06459 4.07317 4.07556 Alpha virt. eigenvalues -- 4.10160 4.10390 4.11698 4.11963 4.13284 Alpha virt. eigenvalues -- 4.14180 4.15216 4.16260 4.16499 4.17167 Alpha virt. eigenvalues -- 4.17345 4.17960 4.18902 4.20379 4.21544 Alpha virt. eigenvalues -- 4.22520 4.22794 4.25097 4.25959 4.26449 Alpha virt. eigenvalues -- 4.27987 4.29349 4.29675 4.31581 4.33039 Alpha virt. eigenvalues -- 4.34842 4.35191 4.39837 4.41573 4.42757 Alpha virt. eigenvalues -- 4.46263 4.49729 4.51558 4.53945 4.60894 Alpha virt. eigenvalues -- 4.61446 4.62270 4.64302 4.66555 4.69225 Alpha virt. eigenvalues -- 4.74391 4.78025 4.79265 4.84817 4.88620 Alpha virt. eigenvalues -- 4.90137 4.92058 4.92193 4.94212 4.95600 Alpha virt. eigenvalues -- 4.99690 5.05753 5.08642 5.11551 5.13188 Alpha virt. eigenvalues -- 5.15344 5.16049 5.17747 5.19664 5.20306 Alpha virt. eigenvalues -- 5.21184 5.22598 5.24112 5.27197 5.28116 Alpha virt. eigenvalues -- 5.31068 5.32665 5.36357 5.38945 5.39872 Alpha virt. eigenvalues -- 5.42059 5.44815 5.47296 5.51057 5.56926 Alpha virt. eigenvalues -- 5.63160 5.63950 5.70598 5.73647 5.80365 Alpha virt. eigenvalues -- 5.84478 5.90203 6.05425 6.07704 6.47614 Alpha virt. eigenvalues -- 6.55392 6.62389 6.74141 6.89331 6.96041 Alpha virt. eigenvalues -- 7.10142 7.23239 7.27669 7.39427 7.62492 Alpha virt. eigenvalues -- 8.27798 8.35630 8.36488 8.37090 8.39389 Alpha virt. eigenvalues -- 8.40140 8.44896 8.45449 8.46873 8.47404 Alpha virt. eigenvalues -- 8.49988 8.51102 8.52187 8.53044 8.53425 Alpha virt. eigenvalues -- 8.56418 8.58818 8.58975 8.59975 8.60997 Alpha virt. eigenvalues -- 8.61839 8.62409 8.63541 8.64922 8.65306 Alpha virt. eigenvalues -- 8.66710 8.68054 8.68633 8.69594 8.72281 Alpha virt. eigenvalues -- 8.75871 8.76854 8.77320 8.79226 8.80046 Alpha virt. eigenvalues -- 8.81474 8.81621 8.84755 8.86015 8.86964 Alpha virt. eigenvalues -- 8.87433 8.88759 8.89845 8.92089 8.94584 Alpha virt. eigenvalues -- 8.95257 8.97337 8.98693 9.01125 9.01972 Alpha virt. eigenvalues -- 9.05510 9.08663 9.18285 9.25432 9.29553 Alpha virt. eigenvalues -- 9.32143 9.35807 9.38872 9.61324 9.69193 Alpha virt. eigenvalues -- 9.86601 9.91431 17.48896 17.88020 17.99611 Alpha virt. eigenvalues -- 23.84091 23.87561 23.99784 24.05087 24.12102 Alpha virt. eigenvalues -- 24.14523 24.16072 24.16496 24.17597 24.19755 Alpha virt. eigenvalues -- 24.20789 24.21361 24.22738 24.24427 24.28049 Alpha virt. eigenvalues -- 24.29764 24.31804 24.32696 24.33986 24.37860 Alpha virt. eigenvalues -- 24.39260 24.43202 35.75050 35.76381 35.86917 Alpha virt. eigenvalues -- 35.88858 36.01018 50.32441 67.01633 67.05758 Alpha virt. eigenvalues -- 189.58479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.763137 -0.006959 0.000006 0.017873 -0.016400 -0.002092 2 F -0.006959 9.253161 0.000174 -0.003555 -0.000889 -0.001599 3 F 0.000006 0.000174 9.324469 0.002920 0.000793 0.000122 4 O 0.017873 -0.003555 0.002920 8.533139 0.058387 -0.042908 5 N -0.016400 -0.000889 0.000793 0.058387 6.655776 -0.178797 6 N -0.002092 -0.001599 0.000122 -0.042908 -0.178797 7.374125 7 N 0.000237 -0.000290 0.001176 -0.004940 0.025768 -0.017593 8 N -0.210699 0.000029 -0.000024 0.031960 -0.005944 0.001289 9 N 0.000042 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.004956 -0.002114 0.001243 0.014507 -0.010621 0.330795 11 C -0.009516 -0.007670 -0.014315 -0.032843 0.299059 -0.185916 12 C 0.184950 -0.065079 -0.000308 -0.000171 -0.400295 -0.091574 13 C 0.150304 -0.111363 -0.037214 0.075969 -0.129293 0.008592 14 C 0.186079 -0.024903 0.003563 -0.024476 -0.011624 -0.048637 15 C -0.151030 -0.029699 -0.003319 0.084226 -0.006464 0.000073 16 C -1.498456 0.026546 0.000125 0.055432 0.008879 -0.007095 17 C -3.164812 -0.001995 -0.000003 -0.054987 0.012444 0.018397 18 C 2.747618 0.005310 0.000014 -0.024342 0.000012 -0.018643 19 C -0.014293 -0.000000 -0.000000 -0.000257 -0.000147 0.000184 20 C 0.279606 -0.000041 -0.000001 0.000962 -0.001412 0.000999 21 C -0.209415 -0.000017 -0.000000 -0.001679 0.000223 0.002287 22 C -0.036566 -0.000002 -0.000000 0.001796 -0.000603 0.000801 23 C -0.031125 -0.000001 0.000000 0.000739 -0.000642 0.000390 24 C -0.056741 -0.000001 0.000001 -0.001659 0.001813 -0.001280 25 C 0.314481 0.000097 -0.000002 0.030450 -0.001633 -0.008771 26 C -0.049447 0.020244 -0.070463 -0.090686 0.035506 0.128033 27 C 0.046129 0.019730 -0.036155 -0.070624 0.156472 0.046984 28 C 0.019069 0.000538 0.318345 0.069594 0.049554 -0.009605 29 C -0.005648 0.079578 -0.188050 0.031369 0.026247 0.016120 30 C -0.022459 -0.009355 0.033400 -0.010621 0.047548 -0.015755 31 C -0.097501 0.165296 0.014512 -0.050117 0.110409 -0.002966 32 H 0.000337 -0.000046 -0.000038 0.001176 0.011435 -0.042873 33 H -0.000124 0.002451 -0.001739 -0.002070 -0.075459 0.005366 34 H 0.007186 -0.001470 0.000574 0.019565 -0.072330 0.102884 35 H -0.148033 0.018360 0.000173 -0.014730 -0.003676 -0.008718 36 H -0.183397 -0.000041 -0.000000 -0.000099 -0.000706 0.000517 37 H 0.011464 0.000004 0.000000 -0.000325 0.000302 -0.000198 38 H 0.000390 -0.000000 -0.000000 0.000036 -0.000001 0.000015 39 H 0.000067 0.000000 -0.000000 -0.000278 -0.000074 0.000365 40 H 0.000512 0.000048 -0.000010 0.004240 0.003612 -0.006971 41 H -0.000651 -0.001478 -0.024662 -0.005331 0.009912 -0.013956 42 H 0.000025 -0.001225 -0.015108 -0.000391 0.000110 -0.000116 43 H 0.000921 -0.025599 -0.001198 0.000124 -0.001286 0.000106 44 H -0.008214 0.004003 -0.000092 0.008204 0.026846 -0.012092 45 H -0.075447 -0.002304 0.000033 -0.008736 -0.076753 0.023155 46 H -0.004013 -0.001607 0.000601 -0.012764 -0.002487 0.001604 47 H -0.001245 0.000585 -0.000190 -0.000164 -0.000350 0.000284 48 H 0.002426 0.002420 -0.001097 0.003203 0.001485 -0.001387 7 8 9 10 11 12 1 S 0.000237 -0.210699 0.000042 0.004956 -0.009516 0.184950 2 F -0.000290 0.000029 0.000000 -0.002114 -0.007670 -0.065079 3 F 0.001176 -0.000024 0.000000 0.001243 -0.014315 -0.000308 4 O -0.004940 0.031960 0.000000 0.014507 -0.032843 -0.000171 5 N 0.025768 -0.005944 0.000000 -0.010621 0.299059 -0.400295 6 N -0.017593 0.001289 0.000000 0.330795 -0.185916 -0.091574 7 N 6.948940 -0.000204 0.000000 0.312103 0.163652 0.066221 8 N -0.000204 7.129772 0.000028 0.001098 0.004201 0.161534 9 N 0.000000 0.000028 6.862212 0.000000 -0.000000 -0.000001 10 C 0.312103 0.001098 0.000000 5.004744 -0.308158 -0.002227 11 C 0.163652 0.004201 -0.000000 -0.308158 6.315069 -1.182027 12 C 0.066221 0.161534 -0.000001 -0.002227 -1.182027 12.622696 13 C 0.009153 -0.009269 -0.000009 -0.060826 0.344516 -2.029673 14 C 0.009589 -0.234834 0.000022 -0.027040 -0.051498 0.847518 15 C 0.000829 0.103535 -0.000000 0.001301 -0.014805 -0.196488 16 C 0.004185 0.424376 -0.000144 -0.015117 0.017189 0.221928 17 C -0.000404 0.112039 -0.000121 -0.003140 0.008131 -0.108236 18 C 0.001076 -0.210116 -0.003577 0.000763 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-0.000161 -0.000003 0.000025 -0.002662 -0.001473 -0.000434 36 H -0.032529 0.001840 -0.000266 -0.000278 0.000077 0.000000 37 H 0.673337 -0.014915 0.001735 -0.002850 0.000012 0.000000 38 H -0.014915 0.617477 -0.000965 0.001951 -0.000002 0.000000 39 H 0.001735 -0.000965 0.614597 -0.016005 -0.000034 -0.000000 40 H -0.002850 0.001951 -0.016005 0.683237 0.001569 0.000007 41 H 0.000012 -0.000002 -0.000034 0.001569 0.650449 0.002457 42 H 0.000000 0.000000 -0.000000 0.000007 0.002457 0.637132 43 H -0.000000 0.000000 -0.000000 0.000002 0.001041 0.003326 44 H 0.000229 -0.000012 -0.000003 0.000751 0.001196 -0.000143 45 H 0.000594 -0.000159 -0.000022 -0.003604 -0.005343 -0.000259 46 H 0.000399 -0.000040 0.000298 -0.007658 -0.002076 -0.000104 47 H -0.000439 0.000035 -0.000053 0.002025 -0.000004 0.000107 48 H 0.000013 -0.000000 -0.000016 0.000753 -0.001017 -0.000653 43 44 45 46 47 48 1 S 0.000921 -0.008214 -0.075447 -0.004013 -0.001245 0.002426 2 F -0.025599 0.004003 -0.002304 -0.001607 0.000585 0.002420 3 F -0.001198 -0.000092 0.000033 0.000601 -0.000190 -0.001097 4 O 0.000124 0.008204 -0.008736 -0.012764 -0.000164 0.003203 5 N -0.001286 0.026846 -0.076753 -0.002487 -0.000350 0.001485 6 N 0.000106 -0.012092 0.023155 0.001604 0.000284 -0.001387 7 N 0.000095 -0.006546 0.004813 0.000012 0.000058 0.000188 8 N -0.000108 0.013750 -0.026592 -0.011554 0.007547 0.004447 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000134 0.003432 -0.029562 -0.001419 0.000297 0.001099 11 C 0.000892 0.048548 0.014839 0.004562 -0.001053 -0.008564 12 C 0.002375 0.375130 0.253829 -0.017163 -0.026465 0.013903 13 C 0.005135 -0.135856 -0.044136 -0.010093 -0.013258 0.014583 14 C -0.003675 0.025987 0.057181 0.013778 -0.082644 -0.136886 15 C 0.004057 0.005220 -0.062768 0.325271 0.532156 0.486925 16 C -0.002973 -0.002382 0.174621 0.018848 0.009394 -0.072401 17 C -0.000026 -0.005385 0.060882 -0.008962 0.009981 -0.007520 18 C -0.000475 0.000848 -0.074102 -0.008291 -0.028745 0.000019 19 C 0.000000 0.000082 0.001438 0.000073 -0.000036 -0.000002 20 C -0.000014 -0.001274 0.005171 -0.000600 -0.002675 0.002315 21 C -0.000012 -0.000633 0.001324 0.002431 -0.002324 0.000149 22 C -0.000001 -0.000123 -0.000946 0.000647 -0.000267 0.000075 23 C 0.000001 0.000101 0.003832 0.000705 -0.000250 -0.000073 24 C 0.000005 0.000783 0.003929 -0.001114 0.001648 -0.001210 25 C 0.000017 0.001769 -0.016422 0.005438 0.001482 -0.001772 26 C 0.007306 -0.012613 -0.052824 0.035641 0.011447 0.018631 27 C 0.007891 -0.003648 0.005903 0.014731 -0.006403 0.024913 28 C -0.018103 -0.005851 0.004558 -0.005612 -0.007829 -0.005228 29 C -0.084039 0.008705 -0.001305 -0.002773 0.002641 0.010846 30 C 0.387266 0.039401 -0.012584 0.001177 0.003978 0.014265 31 C -0.029686 0.024607 -0.026707 -0.005921 0.014552 0.051131 32 H -0.000044 0.001658 -0.004414 -0.000131 0.000012 0.000041 33 H -0.000733 -0.021488 0.017787 0.000229 -0.000269 -0.000774 34 H 0.000053 -0.008293 0.026688 0.009393 -0.000037 -0.002699 35 H -0.005833 -0.026327 0.027764 0.008181 -0.035106 -0.018504 36 H -0.000002 -0.000696 -0.001894 -0.000722 0.001461 -0.000357 37 H -0.000000 0.000229 0.000594 0.000399 -0.000439 0.000013 38 H 0.000000 -0.000012 -0.000159 -0.000040 0.000035 -0.000000 39 H -0.000000 -0.000003 -0.000022 0.000298 -0.000053 -0.000016 40 H 0.000002 0.000751 -0.003604 -0.007658 0.002025 0.000753 41 H 0.001041 0.001196 -0.005343 -0.002076 -0.000004 -0.001017 42 H 0.003326 -0.000143 -0.000259 -0.000104 0.000107 -0.000653 43 H 0.660323 -0.002542 0.000552 0.000302 0.000155 -0.001476 44 H -0.002542 0.700018 -0.103393 -0.003112 0.001385 0.002611 45 H 0.000552 -0.103393 0.786626 0.007962 -0.004956 -0.005318 46 H 0.000302 -0.003112 0.007962 0.635283 -0.027072 -0.040729 47 H 0.000155 0.001385 -0.004956 -0.027072 0.575657 -0.005543 48 H -0.001476 0.002611 -0.005318 -0.040729 -0.005543 0.602001 Mulliken charges: 1 1 S -0.733530 2 F -0.299272 3 F -0.308255 4 O -0.587117 5 N 0.455296 6 N -0.343947 7 N -0.455524 8 N -0.140630 9 N -0.269725 10 C 0.311062 11 C 0.199523 12 C -0.494112 13 C -0.146180 14 C -0.108628 15 C -0.441812 16 C 1.154900 17 C 0.735040 18 C -0.389619 19 C -0.841695 20 C 0.595001 21 C -0.122827 22 C -0.290834 23 C 1.075198 24 C -0.419964 25 C 0.009246 26 C 0.334019 27 C -0.225278 28 C -0.025904 29 C 0.093339 30 C -0.220812 31 C 0.234716 32 H 0.029223 33 H 0.038375 34 H 0.553708 35 H 0.110781 36 H 0.041963 37 H 0.038723 38 H 0.077727 39 H 0.090174 40 H 0.005304 41 H 0.058202 42 H 0.091888 43 H 0.096014 44 H 0.065452 45 H 0.157071 46 H 0.088451 47 H 0.070488 48 H 0.054784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.733530 2 F -0.299272 3 F -0.308255 4 O -0.033409 5 N 0.455296 6 N -0.343947 7 N -0.455524 8 N -0.140630 9 N -0.269725 10 C 0.340284 11 C 0.237898 12 C -0.271589 13 C -0.146180 14 C 0.002152 15 C -0.228089 16 C 1.154900 17 C 0.777002 18 C -0.389619 19 C -0.841695 20 C 0.595001 21 C -0.084104 22 C -0.213108 23 C 1.075198 24 C -0.329790 25 C 0.014549 26 C 0.334019 27 C -0.167075 28 C -0.025904 29 C 0.185227 30 C -0.124798 31 C 0.234716 Electronic spatial extent (au): = 99861.6612 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.1716 Y= 0.8192 Z= -3.0417 Tot= 12.5727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.8066 YY= -194.7161 ZZ= -234.8293 XY= -99.5141 XZ= -90.9017 YZ= -4.6255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3108 YY= 16.4012 ZZ= -23.7120 XY= -99.5141 XZ= -90.9017 YZ= -4.6255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -314.8867 YYY= -5103.0839 ZZZ= -3948.8813 XYY= -1025.1038 XXY= -1698.8640 XXZ= -1227.0863 XZZ= -1015.7245 YZZ= -1555.2441 YYZ= -1185.4075 XYZ= -568.3961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4205.3698 YYYY= -93815.4854 ZZZZ= -59601.6051 XXXY= -2309.2929 XXXZ= -2919.6039 YYYX= -11931.9278 YYYZ= -27059.3872 ZZZX= -12643.0927 ZZZY= -24028.8733 XXYY= -16327.7566 XXZZ= -11077.1402 YYZZ= -21588.4116 XXYZ= -8506.8587 YYXZ= -4996.2810 ZZXY= -5525.8704 N-N= 3.126448672828D+03 E-N=-1.046098032627D+04 KE= 1.789335983783D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 2H17F2N5O1S1\JACOL\01-Mar-2024\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0,-2.99 288,7.927209,6.676596\F,0,-2.008218,10.811986,2.83581\F,0,2.410618,9.4 7121,-0.001289\O,0,1.072966,8.393568,4.469768\N,0,1.117576,11.168629,5 .085063\N,0,2.150455,10.905399,5.91733\N,0,2.70212,12.547846,4.464199\ N,0,-0.511188,7.358219,6.485997\N,0,3.789612,4.282808,11.979371\C,0,3. 071539,11.757007,5.506402\C,0,1.466713,12.14312,4.227435\C,0,-0.104988 ,10.395895,5.144853\C,0,-0.064657,9.168946,4.19274\C,0,-1.365131,8.318 994,4.371644\C,0,-1.373261,7.103719,3.433109\C,0,-1.499132,7.858956,5. 799877\C,0,-2.209195,7.235573,8.040135\C,0,-0.8908,7.007278,7.765114\C ,0,2.9979,4.745161,11.268999\C,0,0.109872,6.429495,8.681373\C,0,-0.108 321,6.399056,10.064153\C,0,0.832868,5.844393,10.916445\C,0,2.017669,5. 317033,10.389961\C,0,2.251548,5.349818,9.010926\C,0,1.300921,5.903303, 8.16753\C,0,0.061699,9.652652,2.750725\C,0,1.187178,9.326288,1.996217\ C,0,1.312072,9.800872,0.700728\C,0,0.351343,10.601352,0.105449\C,0,-0. 777147,10.933145,0.846811\C,0,-0.900398,10.457894,2.141115\H,0,4.04188 1,11.813991,5.979012\H,0,0.79892,12.522169,3.467294\H,0,0.906308,7.948 041,5.319912\H,0,-2.219952,8.95633,4.135332\H,0,-2.757685,7.021875,8.9 45343\H,0,-1.011576,6.826202,10.485608\H,0,0.658266,5.826282,11.986002 \H,0,3.170432,4.941483,8.606042\H,0,1.475881,5.925067,7.098401\H,0,1.9 60848,8.706602,2.429065\H,0,0.483647,10.955199,-0.9097\H,0,-1.560773,1 1.556303,0.432879\H,0,-0.945926,11.045306,4.899833\H,0,-0.21106,10.061 025,6.177045\H,0,-0.493681,6.482382,3.614177\H,0,-2.269515,6.501836,3. 599606\H,0,-1.36473,7.42609,2.389521\\Version=ES64L-G16RevA.03\HF=-179 5.3980527\RMSD=4.018e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 1 days 11 hours 6 minutes 14.9 seconds. Elapsed time: 0 days 8 hours 47 minutes 9.3 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 1 23:42:00 2024.