Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-58518.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= 58520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 3-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_n-hexane_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-hex ane) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=142,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74126 -1.73571 2.57347 F -3.56771 -1.08079 1.75623 F -7.01517 -1.10266 -1.40733 O -0.86954 0.25483 -1.27663 N -2.10141 2.03994 0.70105 N 1.54212 -1.02997 0.24358 N -1.7921 2.73322 -0.4163 N -3.45818 3.7598 0.70552 N 8.62553 0.99698 -1.65949 C -1.55407 -0.22283 -0.14814 C -0.89094 -1.57761 0.25958 C -1.41276 0.80164 1.00253 C -3.0353 -0.46228 -0.47218 C -0.80369 -2.5312 -0.93509 C 0.47126 -1.40049 0.87507 C -3.96825 -0.87654 0.4791 C -3.51712 -0.27802 -1.77039 C 2.64294 -0.98077 1.06893 C -5.30617 -1.0982 0.19746 C -4.85131 -0.48817 -2.10465 C -3.09713 2.66417 1.35199 C 2.39449 -1.33095 2.37364 C -5.72628 -0.89503 -1.10908 C 3.9358 -0.56707 0.50407 C -2.63585 3.75255 -0.36871 C 5.12071 -0.61275 1.2536 C 3.99319 -0.11173 -0.82129 C 6.32644 -0.21136 0.70265 C 5.19461 0.29133 -1.38262 C 6.3715 0.24531 -0.6228 C 7.61412 0.65972 -1.19512 H -1.53917 -2.01939 1.02319 H -0.35088 1.02055 1.14193 H -1.82575 0.41327 1.93356 H -0.14211 -2.11694 -1.69704 H -1.79207 -2.69136 -1.37348 H -0.40729 -3.49835 -0.61483 H -1.04331 1.21436 -1.33738 H -2.80836 0.03173 -2.53013 H -5.99334 -1.41763 0.97169 H -5.21328 -0.34198 -3.11603 H -3.51493 2.29413 2.27804 H 3.07721 -1.3678 3.21036 H -2.64851 4.51406 -1.13626 H 5.10802 -0.97262 2.27735 H 3.07693 -0.07892 -1.40026 H 7.23794 -0.25154 1.28953 H 5.2295 0.64388 -2.40809 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.741263 -1.735707 2.573467 2 9 0 -3.567712 -1.080795 1.756225 3 9 0 -7.015167 -1.102658 -1.407326 4 8 0 -0.869541 0.254829 -1.276633 5 7 0 -2.101411 2.039943 0.701045 6 7 0 1.542115 -1.029967 0.243581 7 7 0 -1.792103 2.733221 -0.416304 8 7 0 -3.458180 3.759797 0.705521 9 7 0 8.625532 0.996983 -1.659490 10 6 0 -1.554068 -0.222831 -0.148142 11 6 0 -0.890935 -1.577609 0.259580 12 6 0 -1.412763 0.801644 1.002526 13 6 0 -3.035295 -0.462276 -0.472182 14 6 0 -0.803686 -2.531200 -0.935086 15 6 0 0.471256 -1.400487 0.875068 16 6 0 -3.968250 -0.876542 0.479099 17 6 0 -3.517115 -0.278020 -1.770391 18 6 0 2.642940 -0.980767 1.068931 19 6 0 -5.306171 -1.098199 0.197464 20 6 0 -4.851313 -0.488168 -2.104646 21 6 0 -3.097130 2.664166 1.351988 22 6 0 2.394493 -1.330952 2.373642 23 6 0 -5.726275 -0.895032 -1.109080 24 6 0 3.935802 -0.567073 0.504067 25 6 0 -2.635846 3.752546 -0.368708 26 6 0 5.120712 -0.612748 1.253597 27 6 0 3.993186 -0.111730 -0.821287 28 6 0 6.326439 -0.211362 0.702647 29 6 0 5.194610 0.291331 -1.382616 30 6 0 6.371498 0.245308 -0.622802 31 6 0 7.614122 0.659719 -1.195119 32 1 0 -1.539169 -2.019388 1.023192 33 1 0 -0.350883 1.020551 1.141925 34 1 0 -1.825746 0.413266 1.933562 35 1 0 -0.142109 -2.116936 -1.697042 36 1 0 -1.792073 -2.691364 -1.373479 37 1 0 -0.407293 -3.498352 -0.614832 38 1 0 -1.043314 1.214364 -1.337383 39 1 0 -2.808361 0.031732 -2.530127 40 1 0 -5.993343 -1.417628 0.971691 41 1 0 -5.213283 -0.341975 -3.116033 42 1 0 -3.514930 2.294129 2.278035 43 1 0 3.077213 -1.367803 3.210363 44 1 0 -2.648506 4.514064 -1.136263 45 1 0 5.108021 -0.972621 2.277346 46 1 0 3.076925 -0.078921 -1.400255 47 1 0 7.237945 -0.251542 1.289531 48 1 0 5.229495 0.643879 -2.408089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434418 0.000000 3 F 8.741263 4.679047 0.000000 4 O 4.623872 4.273435 6.295123 0.000000 5 N 5.083532 3.605891 6.202110 2.935191 0.000000 6 N 2.562772 5.329260 8.715380 3.126953 4.786325 7 N 5.943735 4.734912 6.555646 2.780956 1.350842 8 N 7.164154 4.954524 6.384336 4.786939 2.190603 9 N 9.356667 12.831971 15.783014 9.531725 11.033005 10 C 3.868397 2.901289 5.673028 1.403648 2.478074 11 C 2.836043 3.106752 6.364776 2.391284 3.840160 12 C 3.680467 2.958960 6.389107 2.405964 1.448624 13 C 5.015974 2.373148 4.138111 2.419064 2.917139 14 C 3.915306 4.121489 6.391106 2.807659 5.025571 15 C 1.752095 4.146312 7.832276 3.027809 4.299472 16 C 5.225328 1.353957 3.590742 3.736923 3.469904 17 C 6.255217 3.617185 3.612231 2.745428 3.672215 18 C 2.539673 6.249366 9.971246 4.400669 5.636390 19 C 6.528650 2.335011 2.344363 4.866963 4.513537 20 C 7.397162 4.111589 2.355020 4.134266 4.671746 21 C 5.965246 3.795996 6.095391 4.204367 1.343442 22 C 1.713746 5.999306 10.143448 5.147147 5.862906 23 C 7.489789 3.592196 1.339142 4.993808 5.003026 24 C 3.981608 7.624600 11.129420 5.190158 6.579002 25 C 7.083938 5.361427 6.620437 4.022212 2.088780 26 C 4.709848 8.715527 12.433828 6.560327 7.713698 27 C 4.973596 8.046728 11.068388 4.897736 6.640128 28 C 6.084224 9.988001 13.536796 7.477768 8.723361 29 C 6.292200 9.408153 12.289120 6.065187 7.786604 30 C 6.770532 10.305640 13.477214 7.270504 8.761477 31 C 8.196127 11.695009 14.736591 8.493711 9.994600 32 H 2.772039 2.352293 6.060888 3.302977 4.110725 33 H 3.292272 3.891145 7.444419 2.589355 2.073134 34 H 3.408387 2.301763 6.355285 3.353324 2.059409 35 H 4.377548 4.973268 6.953533 2.516182 5.183563 36 H 4.786382 3.942318 5.459473 3.088770 5.175385 37 H 3.819862 4.631926 7.073287 3.839013 5.939215 38 H 5.213673 4.605513 6.405975 0.977034 2.440561 39 H 6.462998 4.493011 4.499415 2.319492 3.869517 40 H 6.929775 2.571505 2.608266 5.839985 5.212982 41 H 8.352815 5.195446 2.597134 4.754752 5.470591 42 H 5.868734 3.415433 6.113240 4.877755 2.132966 43 H 2.449010 6.808224 11.101779 6.192167 6.687866 44 H 8.019493 6.365051 7.119605 4.617954 3.129902 45 H 4.442810 8.692043 12.671441 7.061774 7.970958 46 H 4.898033 7.424171 10.143885 3.962482 5.976639 47 H 6.786613 10.847474 14.530954 8.518975 9.634355 48 H 7.114953 9.884678 12.409015 6.215287 8.084423 6 7 8 9 10 6 N 0.000000 7 N 5.070901 0.000000 8 N 6.939609 2.255695 0.000000 9 N 7.609534 10.634244 12.619133 0.000000 10 C 3.223548 2.977720 4.496188 10.363222 0.000000 11 C 2.493973 4.455578 5.939488 10.043630 1.562500 12 C 3.558385 2.426513 3.608686 10.387100 1.547111 13 C 4.667684 3.429264 4.403603 11.811605 1.535047 14 C 3.024192 5.381471 7.022434 10.093710 2.551651 15 C 1.297228 4.886510 6.488277 8.869276 2.556515 16 C 5.517529 4.309031 4.669805 12.910732 2.578574 17 C 5.497028 3.725156 4.736832 12.209906 2.547212 18 C 1.376749 5.972373 7.734900 6.866381 4.435156 19 C 6.848781 5.234994 5.222386 14.210222 3.868332 20 C 6.832543 4.752537 5.280442 13.565736 3.843193 21 C 6.033057 2.198800 1.322378 12.217582 3.600859 22 C 2.313936 6.467526 7.934238 7.778900 4.814401 23 C 7.394416 5.396468 5.486754 14.486443 4.333886 24 C 2.451910 6.674423 8.569327 5.396371 5.539183 25 C 6.379866 1.324081 1.352869 11.665242 4.125835 26 C 3.741732 7.859459 9.644528 4.833329 6.831515 27 C 2.825748 6.459669 8.534795 4.836368 5.589051 28 C 4.875511 8.708234 10.559777 3.510786 7.926308 29 C 4.210827 7.463963 9.553081 3.513663 6.879894 30 C 5.069505 8.536787 10.523243 2.592375 7.953556 31 C 6.464841 9.663490 11.654132 1.162901 9.269885 32 H 3.328822 4.972265 6.097745 10.936929 2.144729 33 H 2.931738 2.727349 4.165238 9.403431 2.158223 34 H 4.035027 3.302301 3.920739 11.067066 2.193609 35 H 2.790005 5.280795 7.162725 9.304269 2.824952 36 H 4.061026 5.508385 6.979658 11.054963 2.766180 37 H 3.260366 6.386675 7.983231 10.143534 3.501704 38 H 3.771062 1.927692 4.060082 9.676652 1.934087 39 H 5.267571 3.577579 4.978971 11.507547 2.704054 40 H 7.580472 6.066836 5.770930 15.048753 4.731673 41 H 7.575998 5.333839 5.874453 13.979525 4.713006 42 H 6.384538 3.228064 2.150396 12.828777 4.008292 43 H 3.357448 7.326756 8.676282 7.751872 5.834319 44 H 7.085305 2.103133 2.148641 11.821487 4.961084 45 H 4.105505 8.282556 9.911923 5.634794 7.129418 46 H 2.441788 5.708217 7.866235 5.657898 4.799437 47 H 5.843153 9.662321 11.438488 3.490120 8.908828 48 H 4.840443 7.591798 9.740596 3.495447 7.202449 11 12 13 14 15 11 C 0.000000 12 C 2.546589 0.000000 13 C 2.525415 2.530784 0.000000 14 C 1.531070 3.902969 3.078117 0.000000 15 C 1.505245 2.900888 3.871850 2.486091 0.000000 16 C 3.163787 3.101741 1.395334 3.840869 4.487819 17 C 3.564623 3.644591 1.396942 3.624535 4.915841 18 C 3.674172 4.430590 5.906455 4.277751 2.220351 19 C 4.441621 4.406377 2.451469 4.858861 5.824877 20 C 4.739308 4.810588 2.442034 4.682428 6.167719 21 C 4.904417 2.535390 3.620229 6.122289 5.429755 22 C 3.914605 4.574180 6.191600 4.755694 2.439139 23 C 5.071455 5.093523 2.798980 5.190299 6.526999 24 C 4.937443 5.543374 7.039903 5.328387 3.582639 25 C 5.643582 3.476210 4.234972 6.569860 6.144494 26 C 6.169192 6.689532 8.337950 6.600703 4.730883 27 C 5.212649 5.777961 7.045871 5.373711 4.116128 28 C 7.358901 7.810977 9.438498 7.674796 5.977200 29 C 6.574466 7.043202 8.314334 6.644285 5.501769 30 C 7.539533 7.971569 9.434570 7.699986 6.305958 31 C 8.913909 9.291633 10.732735 9.006058 7.716907 32 H 1.094751 2.823938 2.626620 2.153541 2.108741 33 H 2.796538 1.093134 3.465571 4.139316 2.570710 34 H 2.763995 1.090055 2.831464 4.235992 3.112287 35 H 2.163327 4.173768 3.550874 1.090814 2.739574 36 H 2.172414 4.241507 2.706801 1.093046 3.441654 37 H 2.165123 4.702848 4.018022 1.093194 2.718950 38 H 3.220035 2.404580 2.743662 3.774720 3.745171 39 H 3.748195 3.875577 2.128540 3.623741 4.939888 40 H 5.154344 5.089974 3.427465 5.639892 6.465344 41 H 5.621765 5.719646 3.427543 5.384587 7.025903 42 H 5.094101 2.876376 3.923202 6.399906 5.613215 43 H 4.949478 5.453524 7.193321 5.796518 3.499383 44 H 6.491988 4.459096 5.035332 7.285573 6.982856 45 H 6.358055 6.877049 8.610108 6.906314 4.863028 46 H 4.554671 5.167790 6.194152 4.614022 3.703126 47 H 8.300478 8.719307 10.425330 8.649485 6.876041 48 H 7.036415 7.468385 8.560261 6.974965 6.131834 16 17 18 19 20 16 C 0.000000 17 C 2.371067 0.000000 18 C 6.638268 6.819229 0.000000 19 C 1.385093 2.783140 7.997600 0.000000 20 C 2.757965 1.391392 8.153409 2.424612 0.000000 21 C 3.749320 4.310696 6.805444 4.513112 4.996267 22 C 6.654343 7.295806 1.373545 8.005632 8.559618 23 C 2.369242 2.387137 8.648401 1.387379 1.386452 24 C 7.910147 7.797607 1.470274 9.262298 9.166515 25 C 4.891067 4.357386 7.234407 5.566050 5.089738 26 C 9.125714 9.157980 2.511751 10.491471 10.523051 27 C 8.103111 7.571861 2.480184 9.406860 8.945048 28 C 10.318578 10.149676 3.780782 11.677299 11.528211 29 C 9.422734 8.738918 3.760231 10.709521 10.101956 30 C 10.458639 9.968726 4.274034 11.783285 11.343956 31 C 11.803154 11.185470 5.703487 13.113487 12.551173 32 H 2.739082 3.840409 4.309392 3.964936 4.806069 33 H 4.138073 4.493651 3.601885 5.471379 5.750681 34 H 2.892990 4.130118 4.760259 4.172759 5.125794 35 H 4.573130 3.844172 4.086317 5.594150 4.999563 36 H 3.385465 2.992915 5.344235 4.165924 3.840264 37 H 4.555325 4.623510 4.298513 5.515393 5.570464 38 H 4.028243 2.921369 4.919087 5.086812 4.241246 39 H 3.350484 1.084194 6.610224 3.867241 2.150577 40 H 2.153235 3.866449 8.647872 1.083359 3.410569 41 H 3.841984 2.166063 8.924249 3.399965 1.084112 42 H 3.673530 4.796427 7.078576 4.364082 5.360503 43 H 7.572297 8.335508 2.219036 8.912428 9.585646 44 H 5.780117 4.911280 7.940746 6.351339 5.550896 45 H 9.253195 9.552990 2.745352 10.620597 10.891505 46 H 7.335030 6.607420 2.664310 8.594646 7.969982 47 H 11.252832 11.181911 4.657736 12.619995 12.558925 48 H 9.759408 8.818149 4.628111 10.991997 10.148709 21 22 23 24 25 21 C 0.000000 22 C 6.867508 0.000000 23 C 5.063314 8.846822 0.000000 24 C 7.786014 2.540562 9.801303 0.000000 25 C 2.087618 7.659422 5.630176 7.912484 0.000000 26 C 8.847642 3.033577 11.104911 1.402816 9.047202 27 C 7.918415 3.774903 9.755220 1.402567 7.686451 28 C 9.873903 4.416549 12.207280 2.425100 9.858140 29 C 9.047727 4.958017 10.988540 2.425083 8.621140 30 C 9.970235 5.223011 12.161125 2.803999 9.669412 31 C 11.190911 6.628978 13.430966 4.233473 10.738267 32 H 4.946820 4.215609 4.831420 5.688059 6.037823 33 H 3.207409 3.818872 6.134437 4.615526 3.868703 34 H 2.649754 4.587634 5.116976 6.016640 4.136121 35 H 6.394347 4.860307 5.746447 4.886340 6.514140 36 H 6.149231 5.780914 4.332974 6.391114 6.576131 37 H 7.005729 4.634502 5.942485 5.357873 7.589634 38 H 3.681413 5.662937 5.141186 5.599647 3.149104 39 H 4.699352 7.278293 3.375276 7.419477 4.306501 40 H 5.019334 8.504632 2.161953 9.976474 6.308736 41 H 5.786035 9.433603 2.144037 9.841827 5.563819 42 H 1.081225 6.933371 5.151053 8.175992 3.147224 43 H 7.604791 1.080540 9.817459 2.949980 8.465623 44 H 3.132855 8.480300 6.223481 8.477131 1.081300 45 H 9.022583 2.738779 11.351470 2.164044 9.449671 46 H 7.295089 4.034302 8.845742 2.145322 6.955572 47 H 10.738670 5.079316 13.199940 3.408909 10.783053 48 H 9.356945 5.899334 11.139325 3.408915 8.699797 26 27 28 29 30 26 C 0.000000 27 C 2.414017 0.000000 28 C 1.385076 2.788615 0.000000 29 C 2.787909 1.385990 2.425296 0.000000 30 C 2.412799 2.413139 1.402638 1.401607 0.000000 31 C 3.719204 3.721030 2.453248 2.454568 1.429475 32 H 6.810708 6.135814 8.077097 7.514726 8.391472 33 H 5.711260 4.899714 6.804205 6.136576 6.993259 34 H 7.054668 6.459472 8.268218 7.765134 8.588249 35 H 6.218210 4.678511 7.157642 5.863376 7.011509 36 H 7.681717 6.358353 8.739047 7.596729 8.708126 37 H 6.509729 5.556622 7.608101 6.806799 7.743840 38 H 6.931575 5.233661 7.778668 6.306008 7.511933 39 H 8.809207 7.014396 9.693013 8.088987 9.378343 40 H 11.146727 10.229902 12.381619 11.560000 12.577641 41 H 11.223121 9.490940 12.155845 10.570244 11.864580 42 H 9.169172 8.471467 10.276764 9.657518 10.504950 43 H 2.928298 4.320987 4.264207 5.322739 5.305431 44 H 9.610223 8.099954 10.308292 8.911040 9.992317 45 H 1.085233 3.403750 2.131604 3.873034 3.389776 46 H 3.391897 1.084350 3.872864 2.149881 3.400554 47 H 2.148124 3.873443 1.084846 3.407389 2.157454 48 H 3.872840 2.148801 3.407551 1.084943 2.156451 31 32 33 34 35 31 C 0.000000 32 H 9.791897 0.000000 33 H 8.308627 3.266091 0.000000 34 H 9.947889 2.613179 1.780647 0.000000 35 H 8.253536 3.059569 4.236407 4.734748 0.000000 36 H 9.986895 2.501908 4.709841 4.536120 1.776807 37 H 9.053695 2.480242 4.848697 4.879250 1.774771 38 H 8.676351 4.034271 2.581471 3.457317 3.469738 39 H 10.526384 4.294650 4.527795 4.586461 3.524160 40 H 13.934617 4.494934 6.149069 4.652551 6.469011 41 H 13.009059 5.783253 6.605272 6.127333 5.557052 42 H 11.772421 4.907616 3.594988 2.551402 6.828957 43 H 6.640983 5.149686 4.662029 5.370422 5.916744 44 H 10.962708 6.969926 4.761706 5.188189 7.111024 45 H 4.582913 6.844981 5.921279 7.079265 6.683493 46 H 4.601503 5.562988 4.406970 5.949182 3.821488 47 H 2.673086 8.957340 7.696124 9.110831 8.177072 48 H 2.675443 8.042481 6.624583 8.287312 6.081268 36 37 38 39 40 36 H 0.000000 37 H 1.773243 0.000000 38 H 3.977016 4.810020 0.000000 39 H 3.128247 4.679207 2.436524 0.000000 40 H 4.977238 6.168502 6.063167 4.950503 0.000000 41 H 4.501200 6.270268 4.793165 2.503316 4.298257 42 H 6.415367 7.181847 4.510657 5.360606 4.650398 43 H 6.817138 5.595814 6.657952 8.339778 9.342865 44 H 7.260024 8.336290 3.674930 4.696777 7.128560 45 H 7.993366 6.720320 7.462445 9.316095 11.186735 46 H 5.525642 4.944610 4.318901 5.993784 9.470376 47 H 9.725512 8.521622 8.810721 10.751665 13.286375 48 H 7.841982 7.221304 6.389053 8.062056 11.900623 41 42 43 44 45 41 H 0.000000 42 H 6.239344 0.000000 43 H 10.478928 7.598377 0.000000 44 H 5.837695 4.163680 9.288346 0.000000 45 H 11.662571 9.221005 2.269553 10.095551 0.000000 46 H 8.469985 7.912884 4.787381 7.344778 4.295207 47 H 13.207962 11.094228 4.716707 11.239991 2.456076 48 H 10.513073 10.057239 6.343988 8.868978 4.957936 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.484296 4.302098 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): 0.2740792 0.0627394 0.0596698 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 3093.0384598182 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. ------------------------------------------------------------------------------ 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= 1.23D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.14D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3314 2886. Error on total polarization charges = 0.00988 SCF Done: E(RAPF) = -1794.59472311 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0035 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 0.10812170D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1330 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3314 2886. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 8 New state 6 was old state 4 New state 7 was old state 5 New state 8 was old state 15 New state 10 was old state 16 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 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 *********************************************************************** 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 -2.2786 -0.7160 1.1721 7.0783 0.7154 2 0.7289 0.0071 0.2193 0.5795 0.0650 3 0.8912 0.1473 -0.1035 0.8267 0.0981 4 -0.5279 0.0058 -0.0941 0.2876 0.0345 5 -0.6068 -0.0807 0.0685 0.3794 0.0462 6 0.0680 -0.1023 0.3229 0.1193 0.0152 7 0.8039 0.1460 -0.1856 0.7020 0.0903 8 0.0272 0.1726 -0.2739 0.1055 0.0138 9 -0.4903 -0.2620 0.5663 0.6297 0.0828 10 0.1464 0.0590 -0.3106 0.1214 0.0160 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3453 0.1085 -0.1779 0.1627 0.7153 2 -0.1221 -0.0010 -0.0374 0.0163 0.0647 3 -0.1585 -0.0264 0.0180 0.0262 0.0980 4 0.0952 -0.0011 0.0181 0.0094 0.0348 5 0.1111 0.0143 -0.0125 0.0127 0.0464 6 -0.0132 0.0195 -0.0629 0.0045 0.0157 7 -0.1552 -0.0284 0.0355 0.0262 0.0904 8 -0.0065 -0.0309 0.0539 0.0039 0.0133 9 0.0962 0.0533 -0.1112 0.0244 0.0826 10 -0.0290 -0.0112 0.0628 0.0049 0.0165 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1284 1.5713 1.2040 2 0.1858 -0.5283 -0.4135 3 0.2189 -0.5810 -0.5466 4 -0.1984 0.7594 0.4375 5 0.1894 0.4327 0.3251 6 -0.0177 0.1017 0.1322 7 0.1294 -0.9187 -0.6033 8 0.2419 -0.8068 -0.4822 9 -0.0119 1.5404 0.5695 10 0.0047 -0.5850 -0.3543 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.3098 -0.3146 -0.5616 0.6710 -1.1891 0.3219 2 -0.7962 0.0567 -0.1950 -0.0015 0.0462 0.1609 3 -1.2108 0.1035 -0.0997 -0.1696 0.4968 0.0449 4 -0.4936 -0.0556 0.4288 0.0670 -0.5777 -0.2893 5 0.9745 -0.0300 0.0393 0.1099 -0.3128 -0.1205 6 0.7644 -0.0954 0.1396 0.0885 0.1967 0.0419 7 -1.4891 0.0997 -0.0163 -0.3091 0.7471 0.0327 8 0.0024 0.1215 -0.0085 -0.1878 0.7068 -0.0359 9 0.9079 -0.0523 -0.0066 0.3617 -1.1542 0.0352 10 -0.8767 0.0950 -0.0312 -0.2301 0.1580 -0.0667 <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 -79.4220 141.6197 -59.1338 1.0213 89.95 2 33.8280 -56.6235 -5.3668 -9.3874 94.32 3 30.9354 -96.5937 -50.3891 -38.6825 102.61 4 14.9431 -78.0006 16.5843 -15.4911 97.81 5 10.1528 9.6097 70.0031 29.9219 68.99 6 -29.0189 -5.6518 12.1870 -7.4945 122.76 7 27.3658 -65.2441 -18.5918 -18.8233 94.94 8 19.1824 -31.1144 2.3015 -3.2102 92.52 9 72.0800 -37.4021 28.8072 21.1617 86.05 10 -50.4882 -10.6939 4.8694 -18.7709 109.25 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) 1 206.9524 795.5866 -997.9501 1.5296 2 -95.7681 2.6455 64.1192 -9.6678 3 -137.9699 60.5070 -40.0137 -39.1589 4 -74.0567 -3.1119 29.1238 -16.0149 5 81.2816 24.6976 -15.7365 30.0809 6 0.8532 7.3617 -30.1762 -7.3204 7 -73.5788 94.8572 -79.1754 -19.2990 8 -4.6587 98.4503 -93.3926 0.1330 9 -4.1292 285.3639 -228.0672 17.7225 10 -0.4912 24.4132 -77.8148 -17.9643 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7869 -0.0777 -0.2085 1.0730 0.7154 2 -0.0890 -0.0000 -0.0082 0.0972 0.0648 3 -0.1413 -0.0039 -0.0019 0.1471 0.0980 4 -0.0502 -0.0000 -0.0017 0.0520 0.0346 5 -0.0674 -0.0012 -0.0009 0.0694 0.0463 6 -0.0009 -0.0020 -0.0203 0.0232 0.0155 7 -0.1248 -0.0041 -0.0066 0.1355 0.0903 8 -0.0002 -0.0053 -0.0148 0.0203 0.0135 9 -0.0472 -0.0140 -0.0629 0.1241 0.0827 10 -0.0042 -0.0007 -0.0195 0.0244 0.0163 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1253 eV 300.54 nm f=0.7154 =0.000 113 -> 114 0.69982 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.44312027 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 4.5772 eV 270.87 nm f=0.0650 =0.000 110 -> 114 0.36439 113 -> 115 0.55276 113 -> 117 0.18139 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8431 eV 256.00 nm f=0.0981 =0.000 108 -> 114 0.18749 109 -> 114 0.21080 112 -> 114 0.60259 113 -> 115 0.14086 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8995 eV 253.05 nm f=0.0345 =0.000 107 -> 114 0.12982 110 -> 114 0.38680 112 -> 114 0.17599 113 -> 115 -0.36873 113 -> 117 0.32276 113 -> 118 0.16612 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9678 eV 249.58 nm f=0.0462 =0.000 105 -> 114 0.10646 106 -> 114 0.12158 108 -> 114 0.33058 109 -> 114 0.47162 109 -> 115 0.10815 112 -> 114 -0.29409 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2145 eV 237.77 nm f=0.0152 =0.000 111 -> 114 -0.16296 111 -> 115 -0.11129 111 -> 117 0.14094 111 -> 118 -0.17664 112 -> 116 0.35919 113 -> 116 0.50173 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2498 eV 236.17 nm f=0.0903 =0.000 107 -> 114 0.17237 108 -> 114 0.16967 111 -> 114 0.60845 113 -> 116 0.12831 113 -> 117 0.11233 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3218 eV 232.98 nm f=0.0138 =0.000 110 -> 114 -0.17259 112 -> 116 0.14097 113 -> 116 -0.12892 113 -> 117 0.21978 113 -> 119 0.15090 113 -> 120 0.54257 113 -> 122 0.10410 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3668 eV 231.02 nm f=0.0828 =0.000 107 -> 114 -0.26384 108 -> 114 -0.11415 109 -> 114 0.15372 110 -> 114 0.29729 111 -> 114 0.21352 113 -> 116 0.21361 113 -> 117 -0.22603 113 -> 118 -0.12903 113 -> 120 0.29157 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3963 eV 229.76 nm f=0.0160 =0.000 107 -> 114 0.16356 110 -> 114 -0.11320 111 -> 114 -0.15789 111 -> 115 0.10044 111 -> 117 -0.12238 111 -> 118 0.16618 112 -> 116 -0.37659 113 -> 116 0.38659 113 -> 117 0.10410 113 -> 118 0.14073 113 -> 120 0.10433 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99708 -24.76836 -24.75935 -19.17820 -14.46257 Alpha occ. eigenvalues -- -14.39886 -14.36784 -14.36139 -14.35654 -10.31306 Alpha occ. eigenvalues -- -10.30854 -10.29856 -10.28503 -10.28143 -10.26535 Alpha occ. eigenvalues -- -10.26277 -10.25918 -10.25467 -10.24904 -10.24568 Alpha occ. eigenvalues -- -10.24214 -10.23964 -10.23485 -10.23305 -10.23131 Alpha occ. eigenvalues -- -10.22961 -10.22845 -10.22705 -10.22270 -10.22090 Alpha occ. eigenvalues -- -10.19523 -8.03034 -5.97607 -5.97254 -5.97006 Alpha occ. eigenvalues -- -1.27821 -1.27222 -1.12923 -1.07002 -1.00772 Alpha occ. eigenvalues -- -0.94755 -0.93550 -0.91091 -0.90597 -0.88472 Alpha occ. eigenvalues -- -0.85479 -0.83602 -0.82620 -0.80131 -0.79480 Alpha occ. eigenvalues -- -0.79136 -0.77396 -0.75498 -0.70015 -0.68293 Alpha occ. eigenvalues -- -0.66842 -0.66545 -0.66485 -0.65227 -0.63288 Alpha occ. eigenvalues -- -0.62735 -0.61351 -0.59878 -0.58241 -0.57295 Alpha occ. eigenvalues -- -0.56776 -0.56246 -0.55000 -0.54122 -0.52533 Alpha occ. eigenvalues -- -0.52263 -0.51451 -0.50393 -0.49918 -0.49841 Alpha occ. eigenvalues -- -0.48828 -0.48169 -0.47426 -0.47198 -0.46404 Alpha occ. eigenvalues -- -0.46201 -0.45838 -0.45451 -0.45125 -0.44613 Alpha occ. eigenvalues -- -0.43596 -0.42470 -0.42219 -0.41716 -0.41211 Alpha occ. eigenvalues -- -0.40144 -0.39479 -0.39231 -0.38666 -0.38526 Alpha occ. eigenvalues -- -0.38342 -0.38218 -0.37736 -0.37053 -0.36769 Alpha occ. eigenvalues -- -0.35031 -0.34790 -0.32554 -0.31749 -0.31461 Alpha occ. eigenvalues -- -0.31178 -0.30278 -0.29661 -0.29331 -0.29009 Alpha occ. eigenvalues -- -0.28626 -0.27255 -0.24785 Alpha virt. eigenvalues -- -0.07804 -0.04698 -0.03636 -0.03045 -0.02404 Alpha virt. eigenvalues -- -0.01978 -0.01207 -0.00618 0.00432 0.00641 Alpha virt. eigenvalues -- 0.01127 0.01354 0.01633 0.01760 0.02233 Alpha virt. eigenvalues -- 0.02388 0.02638 0.02891 0.02963 0.03090 Alpha virt. eigenvalues -- 0.03615 0.03758 0.04633 0.04935 0.05075 Alpha virt. eigenvalues -- 0.05470 0.05549 0.05735 0.05909 0.06698 Alpha virt. eigenvalues -- 0.06890 0.07141 0.07282 0.07852 0.07999 Alpha virt. eigenvalues -- 0.08371 0.08502 0.08646 0.09066 0.09203 Alpha virt. eigenvalues -- 0.09684 0.09728 0.09930 0.10321 0.10590 Alpha virt. eigenvalues -- 0.10880 0.11011 0.11228 0.11428 0.11615 Alpha virt. eigenvalues -- 0.11648 0.12039 0.12234 0.12344 0.12576 Alpha virt. eigenvalues -- 0.12611 0.12718 0.12913 0.13276 0.13345 Alpha virt. eigenvalues -- 0.13494 0.13603 0.13761 0.13802 0.14244 Alpha virt. eigenvalues -- 0.14393 0.14518 0.14752 0.14911 0.15134 Alpha virt. eigenvalues -- 0.15372 0.15559 0.15712 0.16084 0.16391 Alpha virt. eigenvalues -- 0.16435 0.16563 0.16667 0.16981 0.17097 Alpha virt. eigenvalues -- 0.17312 0.17729 0.17970 0.18015 0.18193 Alpha virt. eigenvalues -- 0.18239 0.18677 0.18900 0.19063 0.19295 Alpha virt. eigenvalues -- 0.19649 0.19840 0.20082 0.20240 0.20280 Alpha virt. eigenvalues -- 0.20613 0.20719 0.21253 0.21337 0.21631 Alpha virt. eigenvalues -- 0.22040 0.22200 0.22675 0.22846 0.22902 Alpha virt. eigenvalues -- 0.23222 0.23388 0.23643 0.23984 0.24049 Alpha virt. eigenvalues -- 0.24151 0.24563 0.24638 0.24728 0.25115 Alpha virt. eigenvalues -- 0.25280 0.25847 0.26066 0.26197 0.26236 Alpha virt. eigenvalues -- 0.26367 0.26461 0.26813 0.26969 0.27292 Alpha virt. eigenvalues -- 0.27359 0.27546 0.27834 0.28088 0.28200 Alpha virt. eigenvalues -- 0.28422 0.28536 0.28870 0.28945 0.29076 Alpha virt. eigenvalues -- 0.29516 0.29698 0.29771 0.30112 0.30432 Alpha virt. eigenvalues -- 0.30777 0.30909 0.31037 0.31263 0.31588 Alpha virt. eigenvalues -- 0.31811 0.31974 0.32504 0.32585 0.32890 Alpha virt. eigenvalues -- 0.33195 0.33659 0.33898 0.34081 0.34325 Alpha virt. eigenvalues -- 0.34717 0.34893 0.35177 0.35567 0.35781 Alpha virt. eigenvalues -- 0.36012 0.36597 0.36701 0.37130 0.37265 Alpha virt. eigenvalues -- 0.37319 0.37805 0.37895 0.38372 0.38883 Alpha virt. eigenvalues -- 0.39105 0.39360 0.39574 0.39847 0.40291 Alpha virt. eigenvalues -- 0.40430 0.40866 0.41013 0.41178 0.41584 Alpha virt. eigenvalues -- 0.41851 0.42017 0.42378 0.42744 0.43062 Alpha virt. eigenvalues -- 0.43272 0.43700 0.44025 0.44236 0.44697 Alpha virt. eigenvalues -- 0.44980 0.45237 0.45863 0.46167 0.46282 Alpha virt. eigenvalues -- 0.46567 0.46645 0.46962 0.47434 0.47908 Alpha virt. eigenvalues -- 0.47956 0.48101 0.48852 0.49005 0.49291 Alpha virt. eigenvalues -- 0.50069 0.50227 0.50301 0.50739 0.51327 Alpha virt. eigenvalues -- 0.51714 0.52025 0.52464 0.52796 0.53044 Alpha virt. eigenvalues -- 0.53507 0.53969 0.54171 0.54298 0.54760 Alpha virt. eigenvalues -- 0.55442 0.55638 0.56044 0.56195 0.56403 Alpha virt. eigenvalues -- 0.56995 0.57141 0.57304 0.58026 0.58571 Alpha virt. eigenvalues -- 0.58847 0.58979 0.59107 0.59328 0.59668 Alpha virt. eigenvalues -- 0.60027 0.60392 0.60927 0.61416 0.61511 Alpha virt. eigenvalues -- 0.61861 0.61999 0.62567 0.63104 0.63207 Alpha virt. eigenvalues -- 0.63472 0.63856 0.64044 0.64302 0.64701 Alpha virt. eigenvalues -- 0.65598 0.65627 0.65837 0.66127 0.66343 Alpha virt. eigenvalues -- 0.66768 0.67418 0.67567 0.67963 0.68268 Alpha virt. eigenvalues -- 0.68524 0.68810 0.69004 0.69472 0.69989 Alpha virt. eigenvalues -- 0.70187 0.70346 0.70709 0.71269 0.71549 Alpha virt. eigenvalues -- 0.71771 0.72050 0.72503 0.72668 0.73390 Alpha virt. eigenvalues -- 0.73662 0.73884 0.73957 0.74446 0.74568 Alpha virt. eigenvalues -- 0.75148 0.75279 0.75783 0.75972 0.76244 Alpha virt. eigenvalues -- 0.76756 0.76956 0.77317 0.77366 0.77516 Alpha virt. eigenvalues -- 0.77880 0.78220 0.78741 0.78942 0.79098 Alpha virt. eigenvalues -- 0.79323 0.80171 0.80321 0.80535 0.81002 Alpha virt. eigenvalues -- 0.81245 0.81357 0.81420 0.82014 0.82643 Alpha virt. eigenvalues -- 0.83103 0.83457 0.84185 0.84335 0.84391 Alpha virt. eigenvalues -- 0.84676 0.85280 0.85494 0.85912 0.86501 Alpha virt. eigenvalues -- 0.86602 0.86944 0.87726 0.87923 0.88292 Alpha virt. eigenvalues -- 0.88713 0.88888 0.89357 0.89498 0.89893 Alpha virt. eigenvalues -- 0.90289 0.90732 0.90886 0.91104 0.91406 Alpha virt. eigenvalues -- 0.91761 0.91800 0.91990 0.92333 0.92543 Alpha virt. eigenvalues -- 0.93076 0.93292 0.93738 0.93837 0.94113 Alpha virt. eigenvalues -- 0.94681 0.95429 0.95800 0.95931 0.96238 Alpha virt. eigenvalues -- 0.96470 0.96811 0.97511 0.97565 0.97896 Alpha virt. eigenvalues -- 0.98132 0.98698 0.98722 0.99531 1.00002 Alpha virt. eigenvalues -- 1.00500 1.01061 1.01463 1.01590 1.01786 Alpha virt. eigenvalues -- 1.02011 1.02833 1.03186 1.03401 1.03790 Alpha virt. eigenvalues -- 1.04841 1.04860 1.05636 1.06193 1.06423 Alpha virt. eigenvalues -- 1.06917 1.07200 1.07713 1.08303 1.08543 Alpha virt. eigenvalues -- 1.08980 1.09548 1.10250 1.10460 1.11161 Alpha virt. eigenvalues -- 1.11301 1.11769 1.12441 1.12771 1.13176 Alpha virt. eigenvalues -- 1.13890 1.13910 1.15065 1.15511 1.15770 Alpha virt. eigenvalues -- 1.16046 1.16791 1.17494 1.18001 1.18785 Alpha virt. eigenvalues -- 1.19067 1.19521 1.19936 1.20564 1.20920 Alpha virt. eigenvalues -- 1.21250 1.21329 1.21737 1.22927 1.23075 Alpha virt. eigenvalues -- 1.23245 1.23694 1.24279 1.24752 1.26072 Alpha virt. eigenvalues -- 1.26559 1.27422 1.27515 1.28004 1.28239 Alpha virt. eigenvalues -- 1.28758 1.28881 1.29156 1.29697 1.30493 Alpha virt. eigenvalues -- 1.31471 1.31928 1.32530 1.33424 1.33808 Alpha virt. eigenvalues -- 1.34005 1.34542 1.35074 1.35492 1.36482 Alpha virt. eigenvalues -- 1.36682 1.37523 1.37783 1.38274 1.39354 Alpha virt. eigenvalues -- 1.39856 1.40407 1.41592 1.42150 1.42898 Alpha virt. eigenvalues -- 1.43083 1.43163 1.43918 1.44120 1.44442 Alpha virt. eigenvalues -- 1.44797 1.45474 1.45583 1.46364 1.46554 Alpha virt. eigenvalues -- 1.47338 1.47761 1.47912 1.48907 1.49709 Alpha virt. eigenvalues -- 1.50808 1.51876 1.52289 1.52836 1.53200 Alpha virt. eigenvalues -- 1.54213 1.54436 1.55287 1.55363 1.55605 Alpha virt. eigenvalues -- 1.56963 1.57474 1.57836 1.58547 1.60247 Alpha virt. eigenvalues -- 1.60329 1.60746 1.61557 1.61780 1.62686 Alpha virt. eigenvalues -- 1.64101 1.64225 1.65587 1.66387 1.66640 Alpha virt. eigenvalues -- 1.66891 1.68248 1.69349 1.69969 1.70930 Alpha virt. eigenvalues -- 1.71907 1.73232 1.73546 1.74042 1.74555 Alpha virt. eigenvalues -- 1.75322 1.77070 1.77282 1.77871 1.78571 Alpha virt. eigenvalues -- 1.79029 1.79645 1.80466 1.80759 1.81663 Alpha virt. eigenvalues -- 1.83376 1.84499 1.84834 1.86115 1.86618 Alpha virt. eigenvalues -- 1.87701 1.88773 1.89254 1.90375 1.91176 Alpha virt. eigenvalues -- 1.91879 1.92224 1.92771 1.93675 1.95007 Alpha virt. eigenvalues -- 1.95528 1.95974 1.97272 1.97953 1.98164 Alpha virt. eigenvalues -- 1.98963 2.00718 2.01535 2.01725 2.02346 Alpha virt. eigenvalues -- 2.03699 2.04299 2.05230 2.06165 2.07318 Alpha virt. eigenvalues -- 2.07603 2.08596 2.09176 2.09533 2.10781 Alpha virt. eigenvalues -- 2.11769 2.12656 2.13902 2.14855 2.16467 Alpha virt. eigenvalues -- 2.17068 2.17290 2.18831 2.19558 2.20549 Alpha virt. eigenvalues -- 2.22757 2.23913 2.24748 2.25990 2.26619 Alpha virt. eigenvalues -- 2.27653 2.28851 2.29928 2.30817 2.31531 Alpha virt. eigenvalues -- 2.33341 2.34306 2.35008 2.36156 2.36374 Alpha virt. eigenvalues -- 2.38138 2.38960 2.39710 2.41066 2.42571 Alpha virt. eigenvalues -- 2.43272 2.44593 2.46694 2.47144 2.47703 Alpha virt. eigenvalues -- 2.48813 2.49308 2.50001 2.50520 2.52682 Alpha virt. eigenvalues -- 2.53209 2.54085 2.56238 2.56844 2.57167 Alpha virt. eigenvalues -- 2.58006 2.59128 2.59602 2.62158 2.63368 Alpha virt. eigenvalues -- 2.64313 2.65009 2.67280 2.67520 2.67878 Alpha virt. eigenvalues -- 2.70260 2.71863 2.73802 2.75390 2.76693 Alpha virt. eigenvalues -- 2.79064 2.79300 2.80583 2.81311 2.84239 Alpha virt. eigenvalues -- 2.84622 2.85372 2.87896 2.88110 2.89240 Alpha virt. eigenvalues -- 2.90087 2.90638 2.91164 2.91432 2.91617 Alpha virt. eigenvalues -- 2.92110 2.94460 2.94806 2.95665 2.96333 Alpha virt. eigenvalues -- 2.96452 2.97318 2.98112 2.99314 3.00799 Alpha virt. eigenvalues -- 3.01146 3.03377 3.03927 3.04940 3.05634 Alpha virt. eigenvalues -- 3.07663 3.08472 3.10305 3.10644 3.10748 Alpha virt. eigenvalues -- 3.13368 3.13631 3.14791 3.14931 3.16143 Alpha virt. eigenvalues -- 3.16361 3.16772 3.17491 3.19164 3.19429 Alpha virt. eigenvalues -- 3.20095 3.20689 3.22486 3.23637 3.24261 Alpha virt. eigenvalues -- 3.24541 3.24769 3.25879 3.27528 3.28095 Alpha virt. eigenvalues -- 3.28859 3.30204 3.31340 3.32234 3.32804 Alpha virt. eigenvalues -- 3.33565 3.34219 3.34409 3.35591 3.35710 Alpha virt. eigenvalues -- 3.36837 3.37331 3.38327 3.38583 3.39455 Alpha virt. eigenvalues -- 3.40490 3.40904 3.41089 3.41599 3.42400 Alpha virt. eigenvalues -- 3.42646 3.43722 3.44053 3.44813 3.45148 Alpha virt. eigenvalues -- 3.45906 3.46336 3.46556 3.47191 3.47501 Alpha virt. eigenvalues -- 3.48461 3.49140 3.49560 3.49873 3.50502 Alpha virt. eigenvalues -- 3.51096 3.51362 3.51414 3.52381 3.53180 Alpha virt. eigenvalues -- 3.54245 3.55119 3.56505 3.56597 3.57390 Alpha virt. eigenvalues -- 3.58523 3.59089 3.59700 3.60210 3.60657 Alpha virt. eigenvalues -- 3.60967 3.61222 3.61625 3.61947 3.63244 Alpha virt. eigenvalues -- 3.63685 3.64169 3.64861 3.65198 3.66455 Alpha virt. eigenvalues -- 3.66616 3.67447 3.67571 3.67934 3.68342 Alpha virt. eigenvalues -- 3.68644 3.69714 3.69918 3.70591 3.71002 Alpha virt. eigenvalues -- 3.71926 3.72172 3.73136 3.73702 3.74636 Alpha virt. eigenvalues -- 3.75617 3.75832 3.75936 3.77748 3.78055 Alpha virt. eigenvalues -- 3.78236 3.79288 3.79857 3.80225 3.81671 Alpha virt. eigenvalues -- 3.83593 3.84127 3.84892 3.85131 3.85789 Alpha virt. eigenvalues -- 3.85917 3.87161 3.87765 3.88828 3.89783 Alpha virt. eigenvalues -- 3.90793 3.91354 3.92221 3.93078 3.93800 Alpha virt. eigenvalues -- 3.95198 3.96493 3.97993 3.99183 3.99864 Alpha virt. eigenvalues -- 4.00216 4.01435 4.01820 4.02514 4.04615 Alpha virt. eigenvalues -- 4.05433 4.06692 4.07156 4.08503 4.08932 Alpha virt. eigenvalues -- 4.09637 4.10395 4.10733 4.11902 4.13556 Alpha virt. eigenvalues -- 4.14522 4.15187 4.16760 4.17697 4.18352 Alpha virt. eigenvalues -- 4.19687 4.20565 4.22286 4.23112 4.25485 Alpha virt. eigenvalues -- 4.26065 4.27630 4.27897 4.31082 4.33706 Alpha virt. eigenvalues -- 4.39922 4.40571 4.42303 4.44915 4.52883 Alpha virt. eigenvalues -- 4.53317 4.54579 4.57244 4.58444 4.59062 Alpha virt. eigenvalues -- 4.66361 4.69424 4.70377 4.78479 4.81711 Alpha virt. eigenvalues -- 4.82847 4.83307 4.83978 4.85449 4.88319 Alpha virt. eigenvalues -- 4.89132 4.96489 5.02163 5.04006 5.04284 Alpha virt. eigenvalues -- 5.05258 5.08203 5.09054 5.09393 5.12077 Alpha virt. eigenvalues -- 5.13639 5.15022 5.15458 5.20624 5.20856 Alpha virt. eigenvalues -- 5.24289 5.27577 5.28134 5.30181 5.31138 Alpha virt. eigenvalues -- 5.34774 5.36502 5.41541 5.43806 5.47914 Alpha virt. eigenvalues -- 5.56100 5.56277 5.60066 5.67585 5.69706 Alpha virt. eigenvalues -- 5.77180 5.81106 5.96541 5.97593 6.37357 Alpha virt. eigenvalues -- 6.47197 6.52577 6.64610 6.78384 6.88513 Alpha virt. eigenvalues -- 7.01792 7.11864 7.21706 7.28413 7.51419 Alpha virt. eigenvalues -- 8.19936 8.26868 8.28711 8.29195 8.30418 Alpha virt. eigenvalues -- 8.31495 8.33644 8.34738 8.36563 8.39899 Alpha virt. eigenvalues -- 8.41159 8.44085 8.44406 8.44784 8.45281 Alpha virt. eigenvalues -- 8.49674 8.50716 8.51813 8.52954 8.53301 Alpha virt. eigenvalues -- 8.54527 8.54963 8.55299 8.56461 8.57857 Alpha virt. eigenvalues -- 8.57898 8.58676 8.60646 8.60887 8.62120 Alpha virt. eigenvalues -- 8.64147 8.67788 8.68823 8.71738 8.73497 Alpha virt. eigenvalues -- 8.73917 8.75125 8.77424 8.77704 8.78920 Alpha virt. eigenvalues -- 8.79079 8.80629 8.81035 8.81651 8.82661 Alpha virt. eigenvalues -- 8.85161 8.86086 8.90798 8.91815 8.95787 Alpha virt. eigenvalues -- 8.97139 9.00006 9.09222 9.18617 9.19292 Alpha virt. eigenvalues -- 9.21510 9.27558 9.28577 9.53415 9.58176 Alpha virt. eigenvalues -- 9.77939 9.80148 17.41197 17.83050 17.91785 Alpha virt. eigenvalues -- 23.78474 23.80569 23.94496 24.00827 24.05623 Alpha virt. eigenvalues -- 24.08061 24.09405 24.09961 24.11481 24.13186 Alpha virt. eigenvalues -- 24.14483 24.14674 24.16722 24.18644 24.22516 Alpha virt. eigenvalues -- 24.24019 24.25178 24.26537 24.28222 24.32259 Alpha virt. eigenvalues -- 24.33172 24.36220 35.68719 35.71204 35.81088 Alpha virt. eigenvalues -- 35.85341 35.96052 50.25907 66.95334 67.00428 Alpha virt. eigenvalues -- 189.54886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.414116 -0.005552 0.000023 -0.004751 -0.066123 -0.096796 2 F -0.005552 9.232668 -0.001214 -0.003283 -0.010525 0.000353 3 F 0.000023 -0.001214 9.353918 0.000015 0.000007 -0.000002 4 O -0.004751 -0.003283 0.000015 8.420375 -0.028455 0.005652 5 N -0.066123 -0.010525 0.000007 -0.028455 6.887532 0.004279 6 N -0.096796 0.000353 -0.000002 0.005652 0.004279 7.178253 7 N -0.017606 0.000371 -0.000007 0.050339 0.080334 0.003691 8 N -0.001274 0.001203 0.000135 -0.003178 0.115264 -0.000193 9 N 0.000073 0.000000 0.000000 -0.000000 -0.000000 0.000039 10 C -0.688385 -0.106087 0.000321 0.378393 -0.097959 -0.139753 11 C 0.470123 -0.102883 0.000573 -0.211219 -0.122777 -0.301728 12 C 1.067404 0.077268 0.002182 -0.063344 -0.921910 0.080665 13 C -0.241235 -0.045812 0.009849 -0.059105 0.112937 0.022700 14 C -0.119486 0.014776 -0.000477 0.088375 -0.020937 0.024490 15 C -2.296392 0.020860 0.000060 0.004380 -0.056977 0.038697 16 C -0.132317 0.271651 -0.026145 0.043690 0.196801 0.018040 17 C -0.072891 -0.005911 -0.082123 -0.145065 0.273794 0.024130 18 C 2.788174 0.003625 -0.000001 -0.074844 -0.021816 0.125428 19 C -0.018777 -0.042500 -0.156152 0.019235 0.054942 0.003072 20 C 0.011153 -0.002926 -0.136595 0.052074 -0.036414 0.001684 21 C 0.013273 -0.020604 -0.001503 -0.032480 0.176349 0.011515 22 C -3.052676 -0.004569 -0.000001 0.019635 0.009076 0.078324 23 C -0.014645 0.039240 0.376475 0.012590 0.067913 0.000068 24 C 0.336839 0.000175 0.000000 -0.019795 0.001020 -0.229689 25 C -0.000359 -0.002946 -0.000046 0.033800 -0.143544 0.000153 26 C -0.279026 0.000009 -0.000000 -0.002489 -0.000193 -0.007617 27 C 0.284130 0.000005 -0.000000 0.004141 0.003546 0.168932 28 C 0.021376 0.000002 0.000000 -0.000695 0.000021 -0.004245 29 C -0.018044 -0.000007 -0.000000 0.007234 0.001249 0.058414 30 C -0.051306 0.000000 -0.000000 0.000637 0.000302 0.027007 31 C -0.015732 -0.000000 -0.000000 0.000127 0.000035 -0.000977 32 H -0.218866 0.025728 -0.000039 -0.007818 -0.021566 0.022416 33 H -0.079070 0.003024 0.000013 0.023234 0.035046 -0.040020 34 H -0.097353 -0.034879 -0.000283 0.018910 0.084650 0.008788 35 H 0.009546 -0.000473 0.000067 -0.017920 -0.001689 -0.019984 36 H -0.015233 0.001291 -0.001134 0.011139 0.010639 0.009123 37 H -0.007661 -0.000978 -0.000002 0.004664 -0.001546 0.012244 38 H 0.002567 -0.000130 0.000098 0.060208 -0.006560 -0.002913 39 H -0.003323 -0.001131 -0.004911 0.025584 -0.002905 0.004166 40 H 0.002069 -0.019922 -0.015059 0.000126 -0.003433 -0.000067 41 H 0.000310 0.000659 -0.014020 -0.000134 -0.002894 -0.000065 42 H 0.001140 0.008110 -0.000012 -0.001274 -0.077388 0.000496 43 H -0.227234 -0.000110 -0.000000 -0.000318 -0.000585 0.010515 44 H -0.000051 -0.000076 -0.000030 0.001907 0.039382 -0.000121 45 H 0.022179 0.000002 -0.000000 0.000217 -0.000052 0.004896 46 H -0.009912 0.000000 -0.000000 0.003993 -0.001008 0.014338 47 H -0.000115 -0.000000 0.000000 -0.000009 0.000002 -0.000135 48 H 0.001537 -0.000000 0.000000 -0.000070 0.000005 -0.000690 7 8 9 10 11 12 1 S -0.017606 -0.001274 0.000073 -0.688385 0.470123 1.067404 2 F 0.000371 0.001203 0.000000 -0.106087 -0.102883 0.077268 3 F -0.000007 0.000135 0.000000 0.000321 0.000573 0.002182 4 O 0.050339 -0.003178 -0.000000 0.378393 -0.211219 -0.063344 5 N 0.080334 0.115264 -0.000000 -0.097959 -0.122777 -0.921910 6 N 0.003691 -0.000193 0.000039 -0.139753 -0.301728 0.080665 7 N 7.287569 -0.030852 -0.000000 -0.137558 -0.149141 -0.492196 8 N -0.030852 6.950961 0.000000 0.004545 0.005678 0.034708 9 N -0.000000 0.000000 7.032819 -0.000013 0.000030 0.000001 10 C -0.137558 0.004545 -0.000013 16.060871 -1.864695 -4.025757 11 C -0.149141 0.005678 0.000030 -1.864695 9.417752 0.754617 12 C -0.492196 0.034708 0.000001 -4.025757 0.754617 16.775215 13 C 0.190223 -0.018686 -0.000002 2.660093 -1.751700 -2.726003 14 C -0.026429 0.000979 0.000000 0.128227 -0.615823 -0.145400 15 C -0.038566 0.004096 -0.000005 -2.080132 0.968514 0.270410 16 C 0.117779 0.012546 -0.000000 -0.619096 -0.749026 -0.917467 17 C 0.214532 0.010355 0.000000 -1.451418 -0.176388 -2.259164 18 C -0.026185 -0.001264 -0.002972 -0.984460 0.528718 0.649811 19 C -0.000561 -0.003569 0.000000 -1.059989 0.140918 -0.037680 20 C 0.002036 0.006016 0.000000 -0.191437 0.452316 0.350716 21 C -0.019432 0.083542 -0.000000 -0.120479 -0.038668 -0.531559 22 C 0.022274 0.000491 -0.000022 0.646234 -0.598436 -0.620016 23 C 0.052719 -0.000692 -0.000000 -0.644633 -0.226072 -0.490136 24 C -0.006751 -0.000048 0.045358 -0.101006 0.083484 0.005012 25 C 0.363698 0.250819 -0.000000 0.049590 0.001080 -0.203044 26 C 0.000229 -0.000013 0.001488 -0.036875 -0.041240 0.011689 27 C 0.001786 -0.000089 -0.010464 0.019513 -0.023345 0.037481 28 C -0.000419 -0.000003 -0.035687 -0.007813 -0.001923 0.004582 29 C 0.003197 0.000001 -0.005662 0.100234 -0.030880 -0.051122 30 C 0.000518 -0.000001 0.791321 0.018731 -0.019438 -0.006353 31 C 0.000080 0.000000 -0.528334 0.005067 -0.007481 -0.002095 32 H 0.008813 0.001195 0.000000 -0.581494 0.347115 0.165322 33 H 0.024119 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-0.227234 -0.000051 0.022179 -0.009912 -0.000115 0.001537 2 F -0.000110 -0.000076 0.000002 0.000000 -0.000000 -0.000000 3 F -0.000000 -0.000030 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000318 0.001907 0.000217 0.003993 -0.000009 -0.000070 5 N -0.000585 0.039382 -0.000052 -0.001008 0.000002 0.000005 6 N 0.010515 -0.000121 0.004896 0.014338 -0.000135 -0.000690 7 N 0.000019 -0.070852 0.000061 -0.002457 -0.000006 0.000019 8 N -0.000005 -0.025863 -0.000001 -0.000055 0.000000 0.000001 9 N -0.000035 -0.000000 -0.000005 -0.000666 -0.003782 -0.002925 10 C 0.017397 0.017245 -0.006190 0.036607 0.000261 -0.002583 11 C -0.006636 0.001234 -0.002315 -0.011850 0.000143 0.000545 12 C -0.020516 -0.010878 0.006276 -0.016926 -0.000282 0.001099 13 C 0.007568 0.003694 -0.000947 0.009954 0.000036 -0.000451 14 C -0.007681 0.000566 0.000308 0.000664 0.000029 0.000448 15 C 0.001358 0.000704 -0.017163 -0.070829 0.002181 0.008908 16 C 0.002210 0.001358 -0.000014 -0.000579 0.000003 -0.000007 17 C 0.000519 0.000527 -0.000179 -0.001152 0.000000 -0.000064 18 C -0.205520 -0.000612 0.004207 -0.018813 -0.000926 -0.001736 19 C -0.000072 0.002234 0.000028 -0.000225 -0.000000 0.000006 20 C -0.000007 -0.002111 -0.000011 -0.001188 0.000000 0.000025 21 C -0.000893 -0.039357 0.000116 -0.000682 -0.000005 0.000014 22 C 0.583028 -0.000037 -0.038854 0.016469 0.009163 -0.002836 23 C 0.000055 -0.001121 -0.000003 -0.000075 0.000000 -0.000002 24 C -0.069463 0.000078 -0.091567 -0.204513 0.039538 0.046703 25 C 0.000097 0.437744 0.000010 0.000277 -0.000000 -0.000020 26 C 0.092823 -0.000059 0.399916 0.014314 -0.019479 -0.006448 27 C -0.021198 -0.000119 0.013368 0.402991 -0.005506 -0.024995 28 C -0.035332 0.000012 0.058092 -0.031042 0.360198 0.041881 29 C 0.015163 0.000072 -0.020545 0.185281 0.021565 0.345234 30 C 0.016377 0.000011 -0.002801 0.014557 -0.035177 -0.027136 31 C 0.003612 0.000001 0.020844 0.041807 -0.054112 -0.063955 32 H 0.009509 -0.000108 -0.000384 -0.001306 0.000010 -0.000011 33 H -0.005033 -0.004137 -0.000830 -0.003427 0.000047 -0.000002 34 H 0.005615 0.003686 -0.000722 0.000115 0.000026 0.000001 35 H -0.000070 -0.000027 -0.000014 -0.007291 -0.000005 0.000355 36 H -0.000151 -0.000015 -0.000029 0.000188 0.000001 -0.000019 37 H -0.001285 0.000025 0.000590 0.001896 -0.000020 -0.000020 38 H -0.000257 -0.006247 0.000106 -0.007309 -0.000015 0.000322 39 H 0.000059 -0.000596 -0.000006 0.001165 0.000000 -0.000049 40 H -0.000004 0.000005 0.000000 0.000003 -0.000000 0.000000 41 H 0.000002 0.000162 -0.000000 -0.000034 0.000000 0.000001 42 H -0.000130 0.000131 0.000015 -0.000021 -0.000001 0.000000 43 H 0.881665 0.000004 -0.043849 0.000339 0.002146 -0.000486 44 H 0.000004 0.672564 -0.000001 0.000084 0.000000 -0.000004 45 H -0.043849 -0.000001 0.721632 -0.001817 -0.016945 0.002187 46 H 0.000339 0.000084 -0.001817 0.725439 0.002087 -0.020450 47 H 0.002146 0.000000 -0.016945 0.002087 0.647131 -0.000956 48 H -0.000486 -0.000004 0.002187 -0.020450 -0.000956 0.642895 Mulliken charges: 1 1 S -0.593840 2 F -0.288501 3 F -0.303979 4 O -0.614427 5 N 0.492130 6 N -0.117573 7 N -0.462422 8 N -0.402696 9 N -0.280560 10 C 0.532385 11 C 0.082267 12 C -0.442126 13 C 0.365498 14 C -0.452127 15 C 1.156639 16 C 0.155634 17 C 0.046628 18 C -0.092433 19 C -0.037892 20 C -0.320525 21 C 0.339383 22 C 0.481258 23 C -0.361978 24 C 1.091265 25 C 0.267363 26 C -0.291361 27 C -0.052378 28 C -0.500477 29 C -0.599989 30 C 0.984716 31 C -0.798070 32 H 0.042387 33 H 0.140041 34 H 0.067117 35 H 0.059272 36 H 0.025150 37 H 0.038483 38 H 0.506637 39 H 0.023833 40 H 0.060935 41 H 0.058156 42 H -0.027495 43 H -0.003209 44 H -0.021008 45 H -0.009807 46 H -0.058939 47 H 0.052907 48 H 0.063728 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.593840 2 F -0.288501 3 F -0.303979 4 O -0.107790 5 N 0.492130 6 N -0.117573 7 N -0.462422 8 N -0.402696 9 N -0.280560 10 C 0.532385 11 C 0.124654 12 C -0.234969 13 C 0.365498 14 C -0.329223 15 C 1.156639 16 C 0.155634 17 C 0.070462 18 C -0.092433 19 C 0.023043 20 C -0.262368 21 C 0.311887 22 C 0.478049 23 C -0.361978 24 C 1.091265 25 C 0.246355 26 C -0.301168 27 C -0.111317 28 C -0.447570 29 C -0.536262 30 C 0.984716 31 C -0.798070 Electronic spatial extent (au): = 17388.4224 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8513 Y= -3.1283 Z= 4.4993 Tot= 7.3188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.9033 YY= -193.4079 ZZ= -170.2048 XY= -5.4538 XZ= 24.3115 YZ= -5.8291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0646 YY= 12.4308 ZZ= 35.6338 XY= -5.4538 XZ= 24.3115 YZ= -5.8291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -573.1762 YYY= 9.4013 ZZZ= -40.6782 XYY= 11.0677 XXY= -134.9190 XXZ= 214.4216 XZZ= -28.1176 YZZ= 15.3314 YYZ= -37.1225 XYZ= 24.5526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25840.5445 YYYY= -3085.3289 ZZZZ= -1993.5911 XXXY= -741.1565 XXXZ= 1536.3543 YYYX= 337.7540 YYYZ= 40.4882 ZZZX= 37.9462 ZZZY= 152.8523 XXYY= -3980.6350 XXZZ= -3461.5569 YYZZ= -837.9062 XXYZ= 83.4887 YYXZ= 57.4415 ZZXY= -51.5850 N-N= 3.093038459818D+03 E-N=-1.039306382385D+04 KE= 1.788422228137D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\03-Jul-2023\0\\# APF/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf=(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0,0.741263, -1.735707,2.573467\F,0,-3.567712,-1.080795,1.756225\F,0,-7.015167,-1.1 02658,-1.407326\O,0,-0.869541,0.254829,-1.276633\N,0,-2.101411,2.03994 3,0.701045\N,0,1.542115,-1.029967,0.243581\N,0,-1.792103,2.733221,-0.4 16304\N,0,-3.45818,3.759797,0.705521\N,0,8.625532,0.996983,-1.65949\C, 0,-1.554068,-0.222831,-0.148142\C,0,-0.890935,-1.577609,0.25958\C,0,-1 .412763,0.801644,1.002526\C,0,-3.035295,-0.462276,-0.472182\C,0,-0.803 686,-2.5312,-0.935086\C,0,0.471256,-1.400487,0.875068\C,0,-3.96825,-0. 876542,0.479099\C,0,-3.517115,-0.27802,-1.770391\C,0,2.64294,-0.980767 ,1.068931\C,0,-5.306171,-1.098199,0.197464\C,0,-4.851313,-0.488168,-2. 104646\C,0,-3.09713,2.664166,1.351988\C,0,2.394493,-1.330952,2.373642\ C,0,-5.726275,-0.895032,-1.10908\C,0,3.935802,-0.567073,0.504067\C,0,- 2.635846,3.752546,-0.368708\C,0,5.120712,-0.612748,1.253597\C,0,3.9931 86,-0.11173,-0.821287\C,0,6.326439,-0.211362,0.702647\C,0,5.19461,0.29 1331,-1.382616\C,0,6.371498,0.245308,-0.622802\C,0,7.614122,0.659719,- 1.195119\H,0,-1.539169,-2.019388,1.023192\H,0,-0.350883,1.020551,1.141 925\H,0,-1.825746,0.413266,1.933562\H,0,-0.142109,-2.116936,-1.697042\ H,0,-1.792073,-2.691364,-1.373479\H,0,-0.407293,-3.498352,-0.614832\H, 0,-1.043314,1.214364,-1.337383\H,0,-2.808361,0.031732,-2.530127\H,0,-5 .993343,-1.417628,0.971691\H,0,-5.213283,-0.341975,-3.116033\H,0,-3.51 493,2.294129,2.278035\H,0,3.077213,-1.367803,3.210363\H,0,-2.648506,4. 514064,-1.136263\H,0,5.108021,-0.972621,2.277346\H,0,3.076925,-0.07892 1,-1.400255\H,0,7.237945,-0.251542,1.289531\H,0,5.229495,0.643879,-2.4 08089\\Version=ES64L-G16RevA.03\HF=-1794.5947231\RMSD=2.809e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 1 days 5 hours 48 minutes 9.1 seconds. Elapsed time: 0 days 7 hours 27 minutes 28.7 seconds. File lengths (MBytes): RWF= 5041 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 19:59:33 2023.