Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-18837.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= 18839. 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-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_n-hexane_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-he xane) ---------------------------------------------------------------------- 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=-44/1,2,3,8; 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 0.74574 -1.67184 2.62171 F -3.55417 -0.95877 1.77197 F -6.96378 -0.88962 -1.44193 O -0.77135 0.24592 -1.22945 N -2.10197 1.98303 0.7457 N 1.54714 -1.08299 0.25998 N -1.82701 2.6878 -0.37288 N -3.68637 3.48853 0.62428 N 8.58464 0.99233 -1.72147 C -1.49179 -0.22867 -0.11812 C -0.87907 -1.60022 0.29095 C -1.34906 0.78761 1.04288 C -2.97151 -0.41982 -0.46453 C -0.80357 -2.54862 -0.90679 C 0.48011 -1.43093 0.9077 C -3.93195 -0.77125 0.4838 C -3.42357 -0.23679 -1.77229 C 2.64329 -0.98027 1.08377 C -5.27558 -0.93468 0.18775 C -4.76171 -0.39141 -2.12165 C -3.21893 2.46267 1.31481 C 2.39588 -1.26143 2.40487 C -5.66877 -0.73768 -1.12974 C 3.92801 -0.57417 0.50154 C -2.80527 3.57944 -0.39838 C 5.12724 -0.65675 1.22454 C 3.95958 -0.08611 -0.81346 C 6.32604 -0.25376 0.65798 C 5.15375 0.31811 -1.3903 C 6.34502 0.23821 -0.65552 C 7.57964 0.65382 -1.24393 H -1.54534 -2.02294 1.05077 H -0.29343 1.04874 1.14966 H -1.71735 0.38504 1.98532 H -0.12413 -2.1446 -1.65852 H -1.79174 -2.6772 -1.35649 H -0.43454 -3.52791 -0.59088 H -0.96574 1.19999 -1.30274 H -2.69057 0.02778 -2.52646 H -5.98869 -1.20335 0.95839 H -5.10445 -0.24746 -3.14051 H -3.64079 2.04183 2.21653 H 3.07753 -1.23851 3.24362 H -2.87453 4.32162 -1.18133 H 5.12966 -1.05194 2.23573 H 3.0298 -0.02838 -1.36966 H 7.25179 -0.32162 1.22039 H 5.17344 0.6981 -2.40682 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745738 -1.671838 2.621705 2 9 0 -3.554165 -0.958770 1.771967 3 9 0 -6.963783 -0.889615 -1.441931 4 8 0 -0.771347 0.245916 -1.229452 5 7 0 -2.101968 1.983028 0.745703 6 7 0 1.547138 -1.082995 0.259975 7 7 0 -1.827008 2.687796 -0.372877 8 7 0 -3.686370 3.488528 0.624284 9 7 0 8.584636 0.992325 -1.721471 10 6 0 -1.491789 -0.228672 -0.118117 11 6 0 -0.879069 -1.600216 0.290946 12 6 0 -1.349059 0.787611 1.042880 13 6 0 -2.971508 -0.419822 -0.464533 14 6 0 -0.803572 -2.548624 -0.906789 15 6 0 0.480110 -1.430932 0.907697 16 6 0 -3.931949 -0.771249 0.483797 17 6 0 -3.423574 -0.236792 -1.772292 18 6 0 2.643292 -0.980272 1.083770 19 6 0 -5.275576 -0.934681 0.187754 20 6 0 -4.761710 -0.391406 -2.121648 21 6 0 -3.218925 2.462674 1.314814 22 6 0 2.395878 -1.261431 2.404871 23 6 0 -5.668769 -0.737680 -1.129736 24 6 0 3.928008 -0.574166 0.501537 25 6 0 -2.805267 3.579436 -0.398378 26 6 0 5.127241 -0.656754 1.224537 27 6 0 3.959577 -0.086114 -0.813456 28 6 0 6.326038 -0.253757 0.657976 29 6 0 5.153746 0.318112 -1.390296 30 6 0 6.345016 0.238214 -0.655519 31 6 0 7.579641 0.653815 -1.243927 32 1 0 -1.545339 -2.022942 1.050768 33 1 0 -0.293426 1.048736 1.149659 34 1 0 -1.717345 0.385037 1.985321 35 1 0 -0.124129 -2.144601 -1.658517 36 1 0 -1.791735 -2.677201 -1.356494 37 1 0 -0.434535 -3.527913 -0.590884 38 1 0 -0.965736 1.199985 -1.302740 39 1 0 -2.690567 0.027777 -2.526459 40 1 0 -5.988685 -1.203347 0.958386 41 1 0 -5.104450 -0.247460 -3.140511 42 1 0 -3.640791 2.041825 2.216526 43 1 0 3.077526 -1.238514 3.243618 44 1 0 -2.874534 4.321617 -1.181326 45 1 0 5.129662 -1.051944 2.235727 46 1 0 3.029799 -0.028379 -1.369659 47 1 0 7.251790 -0.321623 1.220391 48 1 0 5.173438 0.698098 -2.406823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440685 0.000000 3 F 8.749956 4.686088 0.000000 4 O 4.561879 4.266598 6.299273 0.000000 5 N 4.998686 3.437480 6.055994 2.947770 0.000000 6 N 2.562566 5.322109 8.681570 3.059374 4.790867 7 N 5.881577 4.569559 6.350370 2.794802 1.350379 8 N 7.089616 4.594901 5.846265 4.737956 2.188973 9 N 9.349292 12.781290 15.664392 9.398597 11.012354 10 C 3.820455 2.891169 5.668514 1.406889 2.451555 11 C 2.842106 3.124262 6.366440 2.394038 3.813387 12 C 3.595796 2.905840 6.364943 2.406383 1.443679 13 C 4.991025 2.373160 4.136940 2.422605 2.827447 14 C 3.952137 4.155614 6.402100 2.813291 4.995241 15 C 1.751119 4.152743 7.824661 2.990881 4.283514 16 C 5.221347 1.355458 3.593669 3.736208 3.317147 17 C 6.224928 3.619403 3.615024 2.749907 3.607567 18 C 2.538547 6.235587 9.933946 4.302824 5.604724 19 C 6.536340 2.339566 2.346902 4.867274 4.346967 20 C 7.380440 4.115860 2.357828 4.138259 4.575354 21 C 5.875432 3.468091 5.732490 4.168686 1.342215 22 C 1.714180 5.991259 10.126173 5.050912 5.788780 23 C 7.489450 3.597264 1.340750 4.996213 4.862262 24 C 3.978296 7.599002 11.068319 5.074721 6.554347 25 C 7.021853 5.085918 6.193115 3.992477 2.086161 26 C 4.709569 8.703890 12.383745 6.452148 7.710979 27 C 4.964233 7.993889 10.970888 4.760771 6.592014 28 C 6.083332 9.967770 13.469717 7.361041 8.720217 29 C 6.283835 9.351901 12.177675 5.927715 7.744664 30 C 6.763166 10.262516 13.379633 7.139473 8.738383 31 C 8.188651 11.647218 14.626434 8.360956 9.972913 32 H 2.800027 2.384947 6.071039 3.308502 4.055946 33 H 3.263174 3.879403 7.413987 2.555992 2.075309 34 H 3.271467 2.285879 6.394991 3.353958 2.058680 35 H 4.393230 4.993953 6.957210 2.513476 5.170052 36 H 4.824478 3.980758 5.472919 3.098700 5.121837 37 H 3.893429 4.681416 7.093376 3.842265 5.910776 38 H 5.155364 4.562237 6.353139 0.976425 2.469878 39 H 6.418760 4.493945 4.503130 2.326632 3.857007 40 H 6.952594 2.578492 2.609744 5.840172 5.030387 41 H 8.334068 5.200172 2.598972 4.761444 5.393759 42 H 5.761692 3.034585 5.746297 4.830503 2.129496 43 H 2.451893 6.798775 11.086207 6.084876 6.591287 44 H 7.968119 6.088212 6.629239 4.586616 3.127187 45 H 4.444326 8.696701 12.641318 6.965186 7.982963 46 H 4.883531 7.354184 10.030884 3.813608 5.903859 47 H 6.790838 10.838766 14.473876 8.408006 9.645182 48 H 7.106843 9.817258 12.278599 6.077100 8.032496 6 7 8 9 10 6 N 0.000000 7 N 5.099434 0.000000 8 N 6.958531 2.256708 0.000000 9 N 7.599964 10.634644 12.740141 0.000000 10 C 3.179292 2.946703 4.380059 10.275987 0.000000 11 C 2.480919 4.441430 5.821286 10.016626 1.556885 12 C 3.535543 2.417335 3.596276 10.313188 1.549554 13 C 4.624162 3.312940 4.119678 11.709762 1.531702 14 C 3.005868 5.362143 6.863083 10.066801 2.545157 15 C 1.295821 4.891481 6.452981 8.858219 2.527075 16 C 5.492511 4.138799 4.269162 12.831146 2.571200 17 C 5.436373 3.613945 4.437414 12.071057 2.543257 18 C 1.375043 5.963231 7.761825 6.860035 4.371308 19 C 6.824708 5.032819 4.720266 14.123171 3.861224 20 C 6.778789 4.599148 4.873437 13.423852 3.838359 21 C 6.033226 2.199185 1.322011 12.276197 3.504231 22 C 2.313607 6.414440 7.919996 7.772184 4.748264 23 C 7.356620 5.202485 4.986715 14.370199 4.327774 24 C 2.446590 6.672721 8.631298 5.392573 5.466035 25 C 6.412107 1.323882 1.352939 11.754727 4.038002 26 C 3.732184 7.880313 9.758248 4.832391 6.767387 27 C 2.822390 6.432204 8.561873 4.835152 5.497382 28 C 4.866613 8.728548 10.688973 3.509381 7.856295 29 C 4.206438 7.441873 9.605088 3.512157 6.788265 30 C 5.059976 8.535943 10.622200 2.592457 7.869072 31 C 6.455178 9.663377 11.766427 1.163036 9.183522 32 H 3.327502 4.929214 5.928086 10.926735 2.142094 33 H 2.953556 2.712288 4.211968 9.330946 2.162198 34 H 3.973511 3.297851 3.919329 10.965396 2.202718 35 H 2.756946 5.282493 7.045061 9.256719 2.813203 36 H 4.037640 5.454534 6.747543 11.012162 2.760225 37 H 3.260155 6.373503 7.828251 10.151661 3.496611 38 H 3.737461 1.954486 4.043847 9.561802 1.929022 39 H 5.191933 3.529781 4.784935 11.344980 2.702396 40 H 7.569075 5.850881 5.236981 14.979462 4.725561 41 H 7.516984 5.197803 5.490195 13.818170 4.710259 42 H 6.364527 3.226778 2.151804 12.886828 3.901785 43 H 3.356844 7.249096 8.657721 7.743191 5.761917 44 H 7.130103 2.102444 2.147869 11.945230 4.873143 45 H 4.091337 8.317796 10.046644 5.636958 7.075449 46 H 2.442582 5.653296 7.839092 5.658783 4.695874 47 H 5.834821 9.696375 11.598101 3.486759 8.845927 48 H 4.840884 7.556592 9.770891 3.491783 7.107906 11 12 13 14 15 11 C 0.000000 12 C 2.547158 0.000000 13 C 2.518408 2.522405 0.000000 14 C 1.529623 3.902465 3.070397 0.000000 15 C 1.502134 2.878553 3.849549 2.487857 0.000000 16 C 3.169299 3.068214 1.394732 3.857400 4.481198 17 C 3.548293 3.643927 1.395743 3.599732 4.883345 18 C 3.663322 4.366457 5.851267 4.278192 2.216631 19 C 4.447793 4.372078 2.449344 4.878694 5.821727 20 C 4.728291 4.801094 2.439603 4.668654 6.142819 21 C 4.798990 2.525110 3.396480 5.990205 5.385979 22 C 3.912637 4.480864 6.144153 4.781259 2.437299 23 C 5.069865 5.070174 2.796202 5.196091 6.514633 24 C 4.919870 5.476762 6.968532 5.316927 3.575894 25 C 5.569040 3.462954 4.003258 6.466714 6.132155 26 C 6.151217 6.637895 8.276402 6.579990 4.721818 27 C 5.188902 5.691309 6.947881 5.362859 4.108235 28 C 7.339021 7.754980 9.366534 7.651552 5.968499 29 C 6.549917 6.958969 8.211050 6.628845 5.493888 30 C 7.514188 7.898429 9.341686 7.676712 6.294983 31 C 8.887422 9.217867 10.634232 8.980397 7.705777 32 H 1.095419 2.817409 2.626802 2.158377 2.115039 33 H 2.845578 1.092680 3.454620 4.174952 2.608765 34 H 2.741321 1.088988 2.867491 4.219674 3.047593 35 H 2.160254 4.170835 3.536669 1.090859 2.731279 36 H 2.169542 4.237674 2.698744 1.093267 3.441079 37 H 2.165929 4.704178 4.014029 1.093157 2.734895 38 H 3.223115 2.412244 2.710994 3.772949 3.728033 39 H 3.724199 3.888081 2.128570 3.580771 4.896371 40 H 5.168284 5.049473 3.426655 5.672217 6.472996 41 H 5.608805 5.716213 3.426370 5.364925 6.998279 42 H 4.959781 2.864007 3.700773 6.235153 5.545710 43 H 4.950126 5.342573 7.142230 5.831397 3.498588 44 H 6.420091 4.445601 4.796294 7.180840 6.979217 45 H 6.339371 6.839640 8.562706 6.878861 4.850323 46 H 4.528524 5.065627 6.081790 4.610924 3.695189 47 H 8.283087 8.673898 10.361681 8.623995 6.869061 48 H 7.013775 7.379121 8.447626 6.965339 6.127490 16 17 18 19 20 16 C 0.000000 17 C 2.373611 0.000000 18 C 6.605865 6.746608 0.000000 19 C 1.385527 2.785452 7.969529 0.000000 20 C 2.760639 1.391604 8.090459 2.427456 0.000000 21 C 3.414272 4.105998 6.802415 4.128208 4.726016 22 C 6.631154 7.236339 1.373161 7.992095 8.513365 23 C 2.370898 2.388445 8.605162 1.388953 1.388003 24 C 7.862447 7.702589 1.467792 9.215986 9.078860 25 C 4.579968 4.102870 7.257720 5.179115 4.750254 26 C 9.090145 9.070490 2.508881 10.458048 10.443118 27 C 8.026734 7.446676 2.476205 9.327944 8.824138 28 C 10.272509 10.047956 3.777796 11.631088 11.431685 29 C 9.340706 8.603735 3.756219 10.622170 9.967676 30 C 10.389084 9.843686 4.267622 11.710036 11.220754 31 C 11.727427 11.051837 5.697013 13.031870 12.416595 32 H 2.753924 3.832462 4.316582 3.980424 4.803246 33 H 4.122447 4.470817 3.570088 5.448029 5.721977 34 H 2.914797 4.173433 4.657469 4.199275 5.170901 35 H 4.579858 3.813006 4.066254 5.604465 4.979492 36 H 3.405854 2.965027 5.338906 4.190254 3.825058 37 H 4.581052 4.600169 4.332200 5.546784 5.559259 38 H 3.984457 2.885442 4.845001 5.035185 4.196731 39 H 3.352777 1.084465 6.519200 3.869825 2.151562 40 H 2.154555 3.869189 8.635769 1.083780 3.413404 41 H 3.845091 2.167367 8.854890 3.402779 1.084561 42 H 3.316701 4.598907 7.064411 3.955759 5.098708 43 H 7.547694 8.272068 2.218150 8.899715 9.537153 44 H 5.461506 4.629231 7.980419 5.938691 5.163160 45 H 9.233680 9.480851 2.741200 10.605514 10.828770 46 H 7.242451 6.469279 2.659850 8.498598 7.836127 47 H 11.216985 11.087233 4.657332 12.584796 12.469895 48 H 9.665544 8.670944 4.626316 10.889430 9.998775 21 22 23 24 25 21 C 0.000000 22 C 6.825188 0.000000 23 C 4.713791 8.820788 0.000000 24 C 7.807847 2.538195 9.735806 0.000000 25 C 2.086456 7.638331 5.231827 7.962365 0.000000 26 C 8.910526 3.036308 11.050022 1.402751 9.138044 27 C 7.909282 3.766186 9.655549 1.402996 7.705301 28 C 9.945690 4.417376 12.136947 2.424393 9.959417 29 C 9.056400 4.950160 10.877013 2.424382 8.658292 30 C 10.014959 5.216379 12.062681 2.800119 9.744617 31 C 11.244027 6.622182 13.321774 4.229540 10.822224 32 H 4.794931 4.236353 4.838302 5.688421 5.922338 33 H 3.253466 3.760955 6.105836 4.568849 3.887185 34 H 2.649698 4.450335 5.155369 5.915378 4.131559 35 H 6.296463 4.862257 5.744743 4.853031 6.445235 36 H 5.965825 5.804169 4.341031 6.371067 6.410206 37 H 6.875438 4.703480 5.955919 5.380501 7.494787 38 H 3.677340 5.577221 5.089499 5.509243 3.140626 39 H 4.578566 7.200833 3.377343 7.303193 4.142000 40 H 4.608505 8.508619 2.163203 9.947129 5.903386 41 H 5.545264 9.382661 2.145224 9.744565 5.239339 42 H 1.080819 6.883919 4.799564 8.189708 3.146438 43 H 7.554096 1.081048 9.791565 2.946809 8.431135 44 H 3.131292 8.473988 5.779870 8.548409 1.081036 45 H 9.104918 2.747011 11.315088 2.163252 9.557787 46 H 7.242810 4.021113 8.730736 2.146168 6.928760 47 H 10.834994 5.085874 13.139142 3.409994 10.907936 48 H 9.348586 5.891264 11.011170 3.410031 8.717551 26 27 28 29 30 26 C 0.000000 27 C 2.417123 0.000000 28 C 1.385825 2.791658 0.000000 29 C 2.790774 1.386428 2.428316 0.000000 30 C 2.412168 2.412561 1.402735 1.401929 0.000000 31 C 3.718222 3.719901 2.452028 2.453383 1.429422 32 H 6.813222 6.126233 8.077306 7.504470 8.383433 33 H 5.683127 4.819724 6.764284 6.054491 6.927086 34 H 6.965090 6.346856 8.177158 7.655793 8.485120 35 H 6.172728 4.650608 7.109577 5.830340 6.966610 36 H 7.656119 6.331367 8.708008 7.563911 8.671662 37 H 6.517105 5.586031 7.614795 6.830802 7.755656 38 H 6.852662 5.113918 7.689456 6.183318 7.402094 39 H 8.698085 6.868170 9.566559 7.931482 9.229651 40 H 11.132538 10.166393 12.354933 11.488469 12.522099 41 H 11.131427 9.359370 12.045107 10.421790 11.726096 42 H 9.227392 8.454260 10.345842 9.660447 10.545994 43 H 2.935381 4.308815 4.267098 5.311020 5.297215 44 H 9.726292 8.140546 10.438755 8.973572 10.097067 45 H 1.085673 3.405796 2.134881 3.876297 3.391297 46 H 3.394697 1.084980 3.876505 2.152123 3.401725 47 H 2.150823 3.876940 1.085326 3.409800 2.157474 48 H 3.876149 2.151108 3.409913 1.085405 2.156653 31 32 33 34 35 31 C 0.000000 32 H 9.782429 0.000000 33 H 8.238349 3.318474 0.000000 34 H 9.845518 2.588694 1.779430 0.000000 35 H 8.206771 3.061840 4.255810 4.713275 0.000000 36 H 9.946408 2.506726 4.733745 4.533273 1.776454 37 H 9.063130 2.488744 4.898481 4.857326 1.774752 38 H 8.563015 4.032642 2.547379 3.469928 3.467151 39 H 10.368895 4.279433 4.505828 4.629358 3.472629 40 H 13.870786 4.519247 6.127352 4.671392 6.490544 41 H 12.856729 5.778099 6.575077 6.176300 5.531641 42 H 11.823680 4.719348 3.650929 2.549127 6.701420 43 H 6.632346 5.176369 4.580338 5.216322 5.924738 44 H 11.079100 6.855832 4.775705 5.182992 7.043040 45 H 4.584758 6.848548 5.916273 7.000652 6.630336 46 H 4.602419 5.546948 4.307083 5.827708 3.809081 47 H 2.670548 8.961737 7.668975 9.029389 8.124995 48 H 2.672845 8.031249 6.531318 8.177520 6.058475 36 37 38 39 40 36 H 0.000000 37 H 1.775348 0.000000 38 H 3.964560 4.810606 0.000000 39 H 3.081172 4.634551 2.417975 0.000000 40 H 5.014509 6.217108 6.009885 4.953523 0.000000 41 H 4.478888 6.250606 4.754099 2.505922 4.300761 42 H 6.201184 7.013103 4.499983 5.239773 4.198412 43 H 6.851318 5.681490 6.554664 8.256402 9.349850 44 H 7.084249 8.241198 3.660989 4.503364 6.693395 45 H 7.965629 6.714197 7.399041 9.219555 11.192505 46 H 5.501238 4.985463 4.180629 5.836431 9.387939 47 H 9.694041 8.522946 8.729789 10.630683 13.272387 48 H 7.810856 7.253011 6.257823 7.893429 11.812414 41 42 43 44 45 41 H 0.000000 42 H 6.006744 0.000000 43 H 10.425163 7.546610 0.000000 44 H 5.448614 4.162932 9.269423 0.000000 45 H 11.588278 9.300141 2.293886 10.228322 0.000000 46 H 8.327660 7.851321 4.769594 7.336149 4.296035 47 H 13.103421 11.190464 4.728490 11.396068 2.463271 48 H 10.347336 10.043485 6.330150 8.910757 4.961636 46 47 48 46 H 0.000000 47 H 4.961810 0.000000 48 H 2.489712 4.303029 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): 0.2864036 0.0632083 0.0604108 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 3113.8837368615 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3113.8293759629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.24D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.21D-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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2420 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2381 717. Error on total polarization charges = 0.00984 SCF Done: E(RAPFD) = -1794.64763694 A.U. after 16 cycles NFock= 16 Conv=0.22D-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 0.12711461D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2420 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2381 717. 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 9 was old state 16 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 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 2.2571 0.6881 -1.2012 7.0110 0.7104 2 0.6905 0.0156 0.2111 0.5216 0.0586 3 -0.8690 -0.1440 0.0847 0.7830 0.0932 4 0.4045 0.0006 0.1376 0.1826 0.0219 5 0.6877 0.0974 -0.0618 0.4862 0.0593 6 -0.1034 -0.1227 0.3330 0.1367 0.0174 7 -0.7566 -0.1203 0.0935 0.5957 0.0763 8 -0.0319 0.2124 -0.3496 0.1683 0.0219 9 -0.4938 -0.2488 0.4805 0.5366 0.0706 10 -0.1945 -0.1245 0.4510 0.2567 0.0339 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3430 -0.1045 0.1829 0.1620 0.7105 2 -0.1160 -0.0026 -0.0360 0.0148 0.0584 3 0.1550 0.0260 -0.0147 0.0249 0.0931 4 -0.0730 -0.0001 -0.0258 0.0060 0.0222 5 -0.1260 -0.0174 0.0113 0.0163 0.0595 6 0.0196 0.0234 -0.0646 0.0051 0.0178 7 0.1455 0.0234 -0.0174 0.0220 0.0764 8 0.0050 -0.0389 0.0684 0.0062 0.0212 9 0.0968 0.0511 -0.0942 0.0209 0.0705 10 0.0383 0.0247 -0.0902 0.0102 0.0344 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1280 -1.6182 -1.1817 2 0.1770 -0.5171 -0.4006 3 -0.2456 0.6316 0.5740 4 0.1949 -0.6399 -0.3852 5 -0.1702 -0.4561 -0.3772 6 -0.0370 0.2282 0.2283 7 -0.1263 0.8050 0.5394 8 0.2220 -0.9966 -0.5267 9 0.0264 1.3730 0.5118 10 -0.0095 0.9518 0.4744 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.2552 0.2906 0.5726 -0.6558 1.2388 -0.3079 2 -0.7674 0.0568 -0.1940 -0.0011 0.0447 0.1472 3 1.0205 -0.0966 0.1480 0.1756 -0.5260 -0.0613 4 0.6687 0.0510 -0.4401 -0.0642 0.4716 0.2693 5 -1.0560 0.0397 -0.0753 -0.1306 0.3537 0.1347 6 0.9363 -0.1085 0.1421 0.1298 0.0797 0.0258 7 1.2450 -0.0700 -0.0081 0.2860 -0.7324 -0.0341 8 0.1284 0.1172 -0.0112 -0.2333 0.8164 -0.0480 9 0.8104 -0.0254 -0.0032 0.3546 -1.1014 0.0104 10 0.8711 -0.0987 0.0268 0.3168 -0.4362 0.0751 <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 -87.4805 124.1342 -51.3784 -4.9082 90.22 2 33.3422 -48.7391 -4.7122 -6.7030 93.34 3 37.6671 -105.8450 -51.1791 -39.7857 102.41 4 23.0158 -50.2274 10.6876 -5.5080 94.04 5 16.1274 3.2685 77.7621 32.3860 71.38 6 -36.3314 -12.1678 11.0517 -12.4825 115.86 7 39.7161 -51.0765 -21.5681 -10.9762 93.54 8 33.5853 -34.7264 15.1067 4.6552 87.56 9 80.3925 -20.1465 27.6371 29.2944 83.35 10 -66.3963 -20.9101 16.9205 -23.4620 100.56 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) 1 204.3004 787.4823 -1003.7868 -4.0014 2 -86.4231 5.7094 59.7860 -6.9759 3 -150.9433 64.3007 -34.3867 -40.3431 4 -55.7702 0.2855 37.4806 -6.0013 5 82.7717 31.4161 -16.4891 32.5662 6 -2.7096 19.8124 -53.7566 -12.2179 7 -67.5817 68.5043 -35.6752 -11.5842 8 5.0118 149.7120 -130.1841 8.1799 9 9.2050 241.5708 -173.9038 25.6240 10 -1.3028 83.8038 -151.2980 -22.9323 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7742 -0.0719 -0.2197 1.0657 0.7105 2 -0.0801 -0.0000 -0.0076 0.0877 0.0585 3 -0.1347 -0.0037 -0.0012 0.1397 0.0931 4 -0.0295 -0.0000 -0.0036 0.0331 0.0221 5 -0.0867 -0.0017 -0.0007 0.0891 0.0594 6 -0.0020 -0.0029 -0.0215 0.0264 0.0176 7 -0.1101 -0.0028 -0.0016 0.1146 0.0764 8 -0.0002 -0.0083 -0.0239 0.0323 0.0215 9 -0.0478 -0.0127 -0.0452 0.1058 0.0705 10 -0.0074 -0.0031 -0.0407 0.0512 0.0341 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1360 eV 299.77 nm f=0.7104 =0.000 113 -> 114 0.69972 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.49564260 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 4.5864 eV 270.33 nm f=0.0586 =0.000 110 -> 114 -0.36870 113 -> 115 0.54531 113 -> 117 0.19239 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8578 eV 255.23 nm f=0.0932 =0.000 108 -> 114 0.18377 109 -> 114 0.21808 110 -> 114 -0.13807 112 -> 114 0.57880 113 -> 115 -0.17326 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9056 eV 252.74 nm f=0.0219 =0.000 107 -> 114 0.13519 110 -> 114 0.36780 112 -> 114 0.23943 113 -> 115 0.35752 113 -> 117 -0.31952 113 -> 118 -0.17296 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9747 eV 249.23 nm f=0.0593 =0.000 105 -> 114 -0.11183 108 -> 114 0.32217 109 -> 114 0.46446 109 -> 115 -0.10457 111 -> 114 -0.11881 112 -> 114 -0.29468 113 -> 115 0.11206 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2059 eV 238.16 nm f=0.0174 =0.000 111 -> 114 0.28353 111 -> 115 -0.11437 111 -> 117 0.13477 111 -> 118 -0.15272 112 -> 116 0.33973 113 -> 116 0.46717 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2282 eV 237.15 nm f=0.0763 =0.000 107 -> 114 0.14256 108 -> 114 0.15337 111 -> 114 0.57785 112 -> 116 -0.13272 113 -> 116 -0.23279 113 -> 117 -0.10318 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3165 eV 233.21 nm f=0.0219 =0.000 110 -> 114 0.20653 112 -> 116 0.14001 113 -> 116 -0.14454 113 -> 117 0.26617 113 -> 119 0.14360 113 -> 120 0.50680 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3703 eV 230.87 nm f=0.0706 =0.000 107 -> 114 0.24820 109 -> 114 -0.15985 110 -> 114 -0.24266 111 -> 114 -0.14217 112 -> 116 -0.16067 113 -> 116 0.26253 113 -> 117 -0.18077 113 -> 119 0.12193 113 -> 120 0.35419 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3860 eV 230.20 nm f=0.0339 =0.000 107 -> 114 0.21046 110 -> 114 -0.16630 111 -> 114 -0.16388 111 -> 115 -0.10147 111 -> 117 0.11249 111 -> 118 -0.15140 112 -> 116 0.36012 113 -> 116 -0.34756 113 -> 117 -0.15889 113 -> 118 -0.17789 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99716 -24.76930 -24.75923 -19.17940 -14.46107 Alpha occ. eigenvalues -- -14.39798 -14.36703 -14.36090 -14.35648 -10.31356 Alpha occ. eigenvalues -- -10.30914 -10.29762 -10.28413 -10.28059 -10.26404 Alpha occ. eigenvalues -- -10.26221 -10.25839 -10.25469 -10.24885 -10.24560 Alpha occ. eigenvalues -- -10.24170 -10.23928 -10.23496 -10.23325 -10.23150 Alpha occ. eigenvalues -- -10.23037 -10.22890 -10.22715 -10.22335 -10.22115 Alpha occ. eigenvalues -- -10.19499 -8.03044 -5.97617 -5.97265 -5.97014 Alpha occ. eigenvalues -- -1.27863 -1.27146 -1.12960 -1.07018 -1.00845 Alpha occ. eigenvalues -- -0.94790 -0.93541 -0.91136 -0.90589 -0.88504 Alpha occ. eigenvalues -- -0.85561 -0.83623 -0.82630 -0.80147 -0.79510 Alpha occ. eigenvalues -- -0.79135 -0.77357 -0.75501 -0.70034 -0.68289 Alpha occ. eigenvalues -- -0.66888 -0.66523 -0.66508 -0.65239 -0.63251 Alpha occ. eigenvalues -- -0.62685 -0.61356 -0.59888 -0.58206 -0.57291 Alpha occ. eigenvalues -- -0.56810 -0.56301 -0.55004 -0.54184 -0.52580 Alpha occ. eigenvalues -- -0.52322 -0.51423 -0.50345 -0.49908 -0.49816 Alpha occ. eigenvalues -- -0.48787 -0.48104 -0.47458 -0.47222 -0.46405 Alpha occ. eigenvalues -- -0.46079 -0.45854 -0.45530 -0.45182 -0.44516 Alpha occ. eigenvalues -- -0.43587 -0.42532 -0.42190 -0.41772 -0.41352 Alpha occ. eigenvalues -- -0.40118 -0.39456 -0.39196 -0.38698 -0.38551 Alpha occ. eigenvalues -- -0.38285 -0.38210 -0.37733 -0.37090 -0.36780 Alpha occ. eigenvalues -- -0.35058 -0.34917 -0.32562 -0.31730 -0.31454 Alpha occ. eigenvalues -- -0.31171 -0.30239 -0.29681 -0.29360 -0.29001 Alpha occ. eigenvalues -- -0.28533 -0.27280 -0.24800 Alpha virt. eigenvalues -- -0.07768 -0.04658 -0.03680 -0.03110 -0.02449 Alpha virt. eigenvalues -- -0.01953 -0.01206 -0.00592 0.00448 0.00636 Alpha virt. eigenvalues -- 0.01138 0.01370 0.01668 0.01791 0.02282 Alpha virt. eigenvalues -- 0.02399 0.02647 0.02906 0.03054 0.03094 Alpha virt. eigenvalues -- 0.03607 0.03771 0.04597 0.04879 0.05104 Alpha virt. eigenvalues -- 0.05523 0.05644 0.05761 0.06077 0.06727 Alpha virt. eigenvalues -- 0.06941 0.07112 0.07267 0.07812 0.07931 Alpha virt. eigenvalues -- 0.08315 0.08552 0.08771 0.09167 0.09303 Alpha virt. eigenvalues -- 0.09706 0.09739 0.09937 0.10441 0.10590 Alpha virt. eigenvalues -- 0.10900 0.10998 0.11238 0.11486 0.11663 Alpha virt. eigenvalues -- 0.11758 0.12017 0.12258 0.12345 0.12509 Alpha virt. eigenvalues -- 0.12680 0.12723 0.13042 0.13309 0.13412 Alpha virt. eigenvalues -- 0.13485 0.13634 0.13744 0.13949 0.14372 Alpha virt. eigenvalues -- 0.14418 0.14626 0.14803 0.14912 0.15128 Alpha virt. eigenvalues -- 0.15458 0.15533 0.15773 0.16089 0.16407 Alpha virt. eigenvalues -- 0.16496 0.16592 0.16754 0.17045 0.17251 Alpha virt. eigenvalues -- 0.17382 0.17758 0.17939 0.18112 0.18208 Alpha virt. eigenvalues -- 0.18429 0.18837 0.18927 0.19246 0.19283 Alpha virt. eigenvalues -- 0.19572 0.19845 0.20040 0.20232 0.20370 Alpha virt. eigenvalues -- 0.20751 0.20926 0.21204 0.21465 0.21757 Alpha virt. eigenvalues -- 0.21879 0.22197 0.22573 0.22764 0.23158 Alpha virt. eigenvalues -- 0.23246 0.23504 0.23800 0.24104 0.24201 Alpha virt. eigenvalues -- 0.24402 0.24578 0.24773 0.24900 0.25176 Alpha virt. eigenvalues -- 0.25391 0.25693 0.26083 0.26148 0.26298 Alpha virt. eigenvalues -- 0.26492 0.26623 0.26861 0.27070 0.27352 Alpha virt. eigenvalues -- 0.27477 0.27671 0.27864 0.28021 0.28119 Alpha virt. eigenvalues -- 0.28521 0.28705 0.28868 0.28988 0.29148 Alpha virt. eigenvalues -- 0.29409 0.29775 0.29934 0.30144 0.30406 Alpha virt. eigenvalues -- 0.30581 0.30746 0.30961 0.31309 0.31582 Alpha virt. eigenvalues -- 0.31709 0.31938 0.32542 0.32618 0.32969 Alpha virt. eigenvalues -- 0.33146 0.33429 0.34074 0.34234 0.34506 Alpha virt. eigenvalues -- 0.34816 0.35052 0.35423 0.35536 0.35851 Alpha virt. eigenvalues -- 0.36043 0.36394 0.36484 0.37095 0.37266 Alpha virt. eigenvalues -- 0.37575 0.37881 0.38181 0.38394 0.38874 Alpha virt. eigenvalues -- 0.39178 0.39271 0.39648 0.39750 0.40030 Alpha virt. eigenvalues -- 0.40307 0.40943 0.41159 0.41400 0.41495 Alpha virt. eigenvalues -- 0.41554 0.42096 0.42244 0.42764 0.43075 Alpha virt. eigenvalues -- 0.43460 0.43743 0.44165 0.44310 0.44630 Alpha virt. eigenvalues -- 0.44903 0.45384 0.45870 0.46100 0.46290 Alpha virt. eigenvalues -- 0.46466 0.46628 0.46812 0.47790 0.47945 Alpha virt. eigenvalues -- 0.47978 0.48282 0.48894 0.49074 0.49282 Alpha virt. eigenvalues -- 0.49842 0.50088 0.50417 0.50685 0.51308 Alpha virt. eigenvalues -- 0.51927 0.52080 0.52309 0.52853 0.53383 Alpha virt. eigenvalues -- 0.53677 0.53873 0.54430 0.54623 0.54861 Alpha virt. eigenvalues -- 0.55569 0.55800 0.55983 0.56258 0.56829 Alpha virt. eigenvalues -- 0.57052 0.57301 0.57631 0.58150 0.58725 Alpha virt. eigenvalues -- 0.58949 0.59061 0.59333 0.59791 0.59968 Alpha virt. eigenvalues -- 0.60434 0.60625 0.61094 0.61362 0.61595 Alpha virt. eigenvalues -- 0.61834 0.62341 0.62601 0.62717 0.63212 Alpha virt. eigenvalues -- 0.63833 0.63856 0.64070 0.64318 0.64610 Alpha virt. eigenvalues -- 0.65106 0.65613 0.65942 0.66063 0.66526 Alpha virt. eigenvalues -- 0.66655 0.67675 0.67898 0.68088 0.68244 Alpha virt. eigenvalues -- 0.68660 0.68995 0.69258 0.69662 0.70121 Alpha virt. eigenvalues -- 0.70251 0.70316 0.70622 0.71402 0.71505 Alpha virt. eigenvalues -- 0.71867 0.72086 0.72374 0.72640 0.73417 Alpha virt. eigenvalues -- 0.73705 0.73780 0.74099 0.74386 0.74856 Alpha virt. eigenvalues -- 0.75204 0.75257 0.75823 0.76114 0.76389 Alpha virt. eigenvalues -- 0.76490 0.76878 0.77002 0.77307 0.77534 Alpha virt. eigenvalues -- 0.78137 0.78285 0.78452 0.79095 0.79370 Alpha virt. eigenvalues -- 0.79814 0.80073 0.80454 0.81173 0.81281 Alpha virt. eigenvalues -- 0.81717 0.81791 0.82424 0.82633 0.82949 Alpha virt. eigenvalues -- 0.83566 0.83763 0.84016 0.84363 0.84724 Alpha virt. eigenvalues -- 0.85017 0.85303 0.85667 0.86243 0.86576 Alpha virt. eigenvalues -- 0.86746 0.87388 0.87818 0.88043 0.88320 Alpha virt. eigenvalues -- 0.88785 0.88960 0.89539 0.89720 0.89933 Alpha virt. eigenvalues -- 0.90392 0.90479 0.90776 0.91073 0.91404 Alpha virt. eigenvalues -- 0.91485 0.91792 0.92040 0.92442 0.92653 Alpha virt. eigenvalues -- 0.93417 0.93652 0.93754 0.93964 0.94475 Alpha virt. eigenvalues -- 0.95033 0.95075 0.95608 0.95890 0.96166 Alpha virt. eigenvalues -- 0.96385 0.97251 0.97392 0.97688 0.97896 Alpha virt. eigenvalues -- 0.98311 0.98881 0.98994 0.99381 1.00167 Alpha virt. eigenvalues -- 1.00746 1.00908 1.01261 1.01879 1.02152 Alpha virt. eigenvalues -- 1.02356 1.02817 1.03176 1.04048 1.04441 Alpha virt. eigenvalues -- 1.04900 1.05271 1.05548 1.06070 1.06704 Alpha virt. eigenvalues -- 1.06884 1.07062 1.07887 1.08132 1.08792 Alpha virt. eigenvalues -- 1.09430 1.09763 1.10292 1.10956 1.11180 Alpha virt. eigenvalues -- 1.11521 1.12070 1.12257 1.12638 1.13341 Alpha virt. eigenvalues -- 1.13735 1.14441 1.15008 1.15650 1.15828 Alpha virt. eigenvalues -- 1.16328 1.17099 1.18068 1.18700 1.18811 Alpha virt. eigenvalues -- 1.19281 1.20226 1.20300 1.20585 1.20927 Alpha virt. eigenvalues -- 1.21475 1.21783 1.22171 1.22685 1.23191 Alpha virt. eigenvalues -- 1.23672 1.24470 1.24691 1.25222 1.25856 Alpha virt. eigenvalues -- 1.26320 1.27299 1.27789 1.28086 1.28726 Alpha virt. eigenvalues -- 1.28951 1.29490 1.29840 1.30260 1.31448 Alpha virt. eigenvalues -- 1.31499 1.32025 1.32423 1.33181 1.33486 Alpha virt. eigenvalues -- 1.34198 1.34575 1.35215 1.36004 1.36251 Alpha virt. eigenvalues -- 1.36782 1.37474 1.38031 1.38616 1.39525 Alpha virt. eigenvalues -- 1.40311 1.41526 1.41745 1.42603 1.42920 Alpha virt. eigenvalues -- 1.43339 1.43549 1.44061 1.44250 1.44618 Alpha virt. eigenvalues -- 1.44876 1.45218 1.45372 1.46586 1.47006 Alpha virt. eigenvalues -- 1.47468 1.47884 1.48635 1.49669 1.50366 Alpha virt. eigenvalues -- 1.50962 1.51646 1.52592 1.53040 1.53421 Alpha virt. eigenvalues -- 1.53801 1.54663 1.55203 1.55787 1.56315 Alpha virt. eigenvalues -- 1.56956 1.57501 1.58619 1.59184 1.60408 Alpha virt. eigenvalues -- 1.61033 1.61700 1.61931 1.62608 1.63985 Alpha virt. eigenvalues -- 1.64215 1.65136 1.65582 1.66543 1.67195 Alpha virt. eigenvalues -- 1.68224 1.68432 1.69592 1.70958 1.71309 Alpha virt. eigenvalues -- 1.72705 1.73354 1.73893 1.74390 1.74623 Alpha virt. eigenvalues -- 1.75848 1.76758 1.77589 1.77937 1.79183 Alpha virt. eigenvalues -- 1.79467 1.79748 1.80774 1.81177 1.81635 Alpha virt. eigenvalues -- 1.84019 1.84302 1.85007 1.86163 1.87365 Alpha virt. eigenvalues -- 1.87868 1.89306 1.89567 1.90294 1.91415 Alpha virt. eigenvalues -- 1.91845 1.92778 1.92997 1.94071 1.95919 Alpha virt. eigenvalues -- 1.96080 1.96710 1.97600 1.98207 1.98866 Alpha virt. eigenvalues -- 1.99445 2.01138 2.01205 2.01724 2.03086 Alpha virt. eigenvalues -- 2.04073 2.04719 2.05322 2.06046 2.07417 Alpha virt. eigenvalues -- 2.07834 2.08922 2.09820 2.10340 2.11020 Alpha virt. eigenvalues -- 2.12160 2.12967 2.13087 2.15304 2.16492 Alpha virt. eigenvalues -- 2.17410 2.17452 2.19173 2.19541 2.20566 Alpha virt. eigenvalues -- 2.23158 2.24166 2.24505 2.25761 2.27626 Alpha virt. eigenvalues -- 2.28078 2.29245 2.30192 2.30964 2.31776 Alpha virt. eigenvalues -- 2.32726 2.34057 2.34761 2.35697 2.36540 Alpha virt. eigenvalues -- 2.37983 2.39245 2.39919 2.41541 2.42190 Alpha virt. eigenvalues -- 2.43157 2.44926 2.46338 2.46862 2.47477 Alpha virt. eigenvalues -- 2.47858 2.49299 2.50568 2.51055 2.53144 Alpha virt. eigenvalues -- 2.53492 2.54340 2.56297 2.56911 2.56945 Alpha virt. eigenvalues -- 2.57676 2.58483 2.59943 2.62406 2.63206 Alpha virt. eigenvalues -- 2.64252 2.65821 2.67033 2.67463 2.68220 Alpha virt. eigenvalues -- 2.70568 2.71607 2.72501 2.76082 2.76167 Alpha virt. eigenvalues -- 2.79411 2.79952 2.80661 2.82341 2.84530 Alpha virt. eigenvalues -- 2.84662 2.84911 2.88076 2.88770 2.89612 Alpha virt. eigenvalues -- 2.90559 2.90761 2.91404 2.91689 2.92101 Alpha virt. eigenvalues -- 2.92346 2.94810 2.95049 2.95931 2.96435 Alpha virt. eigenvalues -- 2.96908 2.97604 2.99289 2.99860 3.01284 Alpha virt. eigenvalues -- 3.01411 3.03348 3.03615 3.04831 3.05576 Alpha virt. eigenvalues -- 3.07219 3.08833 3.10537 3.11037 3.11679 Alpha virt. eigenvalues -- 3.13618 3.13818 3.14878 3.15199 3.15993 Alpha virt. eigenvalues -- 3.16349 3.17316 3.18098 3.19406 3.19848 Alpha virt. eigenvalues -- 3.20625 3.21346 3.22930 3.23691 3.24521 Alpha virt. eigenvalues -- 3.24603 3.25671 3.26831 3.27562 3.28220 Alpha virt. eigenvalues -- 3.29289 3.30280 3.32345 3.32505 3.33118 Alpha virt. eigenvalues -- 3.34012 3.34354 3.35636 3.36008 3.36093 Alpha virt. eigenvalues -- 3.37174 3.37749 3.38684 3.39087 3.40024 Alpha virt. eigenvalues -- 3.40758 3.40827 3.41842 3.42107 3.42499 Alpha virt. eigenvalues -- 3.43104 3.44118 3.44237 3.45002 3.45762 Alpha virt. eigenvalues -- 3.45979 3.46386 3.46668 3.47200 3.47529 Alpha virt. eigenvalues -- 3.49055 3.49198 3.50151 3.50307 3.50703 Alpha virt. eigenvalues -- 3.50970 3.51447 3.52340 3.52918 3.54064 Alpha virt. eigenvalues -- 3.54988 3.55407 3.56634 3.57269 3.57704 Alpha virt. eigenvalues -- 3.58452 3.58917 3.59833 3.60576 3.60703 Alpha virt. eigenvalues -- 3.60978 3.61282 3.61543 3.62519 3.63281 Alpha virt. eigenvalues -- 3.63898 3.64453 3.65295 3.65874 3.66223 Alpha virt. eigenvalues -- 3.66548 3.67693 3.68002 3.68298 3.68721 Alpha virt. eigenvalues -- 3.69108 3.69899 3.70449 3.70873 3.71563 Alpha virt. eigenvalues -- 3.72285 3.72823 3.73806 3.74218 3.74847 Alpha virt. eigenvalues -- 3.75850 3.76739 3.76801 3.77685 3.77961 Alpha virt. eigenvalues -- 3.78978 3.79367 3.79456 3.80894 3.82101 Alpha virt. eigenvalues -- 3.83787 3.84289 3.85170 3.85316 3.85921 Alpha virt. eigenvalues -- 3.86166 3.87578 3.87882 3.88741 3.89634 Alpha virt. eigenvalues -- 3.90688 3.91199 3.92244 3.93352 3.93931 Alpha virt. eigenvalues -- 3.95550 3.96725 3.98356 3.99519 4.00438 Alpha virt. eigenvalues -- 4.01227 4.01589 4.02131 4.03484 4.05545 Alpha virt. eigenvalues -- 4.05979 4.06769 4.08091 4.08626 4.09128 Alpha virt. eigenvalues -- 4.09632 4.10664 4.11195 4.12671 4.13975 Alpha virt. eigenvalues -- 4.14860 4.15022 4.16906 4.17730 4.18513 Alpha virt. eigenvalues -- 4.20089 4.21879 4.22426 4.23496 4.25548 Alpha virt. eigenvalues -- 4.26561 4.27140 4.28267 4.32377 4.33631 Alpha virt. eigenvalues -- 4.40377 4.40706 4.42469 4.44749 4.52810 Alpha virt. eigenvalues -- 4.54136 4.54559 4.57520 4.58175 4.58842 Alpha virt. eigenvalues -- 4.66883 4.69400 4.70830 4.77244 4.81717 Alpha virt. eigenvalues -- 4.83089 4.83294 4.83979 4.85472 4.88203 Alpha virt. eigenvalues -- 4.88944 4.97505 5.03176 5.03894 5.04998 Alpha virt. eigenvalues -- 5.06148 5.09238 5.09603 5.10608 5.13335 Alpha virt. eigenvalues -- 5.13641 5.16230 5.16843 5.20630 5.20906 Alpha virt. eigenvalues -- 5.24431 5.27185 5.28106 5.30795 5.32244 Alpha virt. eigenvalues -- 5.34508 5.37746 5.42166 5.43435 5.48018 Alpha virt. eigenvalues -- 5.56068 5.56686 5.61003 5.67979 5.69578 Alpha virt. eigenvalues -- 5.77118 5.80973 5.96014 5.96430 6.37644 Alpha virt. eigenvalues -- 6.48660 6.52543 6.64886 6.78311 6.88512 Alpha virt. eigenvalues -- 7.02023 7.11747 7.21272 7.28340 7.51245 Alpha virt. eigenvalues -- 8.20149 8.27140 8.28967 8.29907 8.31846 Alpha virt. eigenvalues -- 8.32138 8.33852 8.36488 8.36856 8.40186 Alpha virt. eigenvalues -- 8.41422 8.43995 8.44438 8.45052 8.45817 Alpha virt. eigenvalues -- 8.49714 8.50497 8.52305 8.52819 8.53440 Alpha virt. eigenvalues -- 8.54869 8.54962 8.55508 8.56453 8.57694 Alpha virt. eigenvalues -- 8.58056 8.58634 8.60737 8.61526 8.61679 Alpha virt. eigenvalues -- 8.64145 8.67413 8.68788 8.71244 8.73414 Alpha virt. eigenvalues -- 8.74196 8.75518 8.77207 8.78022 8.78617 Alpha virt. eigenvalues -- 8.78836 8.80470 8.80986 8.82171 8.82808 Alpha virt. eigenvalues -- 8.85372 8.86172 8.90702 8.92603 8.96467 Alpha virt. eigenvalues -- 8.97750 8.99808 9.09238 9.18725 9.19188 Alpha virt. eigenvalues -- 9.22289 9.27596 9.28588 9.53442 9.58127 Alpha virt. eigenvalues -- 9.77972 9.80398 17.41769 17.82588 17.91835 Alpha virt. eigenvalues -- 23.78403 23.81350 23.94524 24.01691 24.06002 Alpha virt. eigenvalues -- 24.08126 24.09531 24.10307 24.11513 24.13025 Alpha virt. eigenvalues -- 24.14412 24.15007 24.16614 24.19031 24.22710 Alpha virt. eigenvalues -- 24.24274 24.24776 24.26963 24.27406 24.32355 Alpha virt. eigenvalues -- 24.33061 24.36603 35.69443 35.71708 35.81933 Alpha virt. eigenvalues -- 35.85070 35.96039 50.26064 66.95406 67.00909 Alpha virt. eigenvalues -- 189.55093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.767942 -0.004446 0.000022 -0.007582 -0.070500 -0.181623 2 F -0.004446 9.240168 -0.001110 -0.001517 -0.024512 0.000204 3 F 0.000022 -0.001110 9.348412 0.000031 0.000303 -0.000002 4 O -0.007582 -0.001517 0.000031 8.431788 0.031300 0.008014 5 N -0.070500 -0.024512 0.000303 0.031300 7.069172 0.001447 6 N -0.181623 0.000204 -0.000002 0.008014 0.001447 7.171215 7 N -0.014695 -0.004426 0.000015 0.033861 0.005247 -0.000135 8 N -0.000403 0.002164 0.000251 -0.002700 0.089068 -0.000509 9 N 0.000074 -0.000000 0.000000 -0.000000 -0.000000 0.000035 10 C -0.631054 -0.125269 -0.000371 0.276829 -0.267459 -0.147228 11 C 0.510606 -0.107878 0.000856 -0.199742 -0.075614 -0.311848 12 C 0.985321 0.168185 0.002214 -0.007285 -0.894089 -0.022447 13 C -0.211433 -0.047139 0.014892 -0.144639 -0.075704 0.017853 14 C -0.139048 0.017644 -0.000695 0.068329 -0.038151 0.045227 15 C -2.319155 0.025430 0.000071 -0.010655 -0.084427 0.155135 16 C -0.160706 0.243573 -0.027558 0.046986 0.266450 0.032922 17 C -0.058648 -0.025896 -0.081092 -0.096314 0.328884 0.030022 18 C 3.012470 0.002403 -0.000002 -0.063051 -0.007457 0.042808 19 C -0.035067 -0.023732 -0.147139 0.029126 0.158120 0.005584 20 C 0.016356 -0.000457 -0.140686 0.070008 -0.030483 0.002437 21 C 0.008340 -0.037513 -0.003768 -0.044277 0.054890 0.010185 22 C -3.531448 -0.004080 -0.000001 0.025020 0.008701 0.231942 23 C -0.015497 0.026709 0.374902 0.015210 0.060120 0.000462 24 C 0.356043 0.000112 0.000000 -0.026897 0.000405 -0.281891 25 C -0.001739 0.000055 0.000152 0.029899 -0.129818 0.000741 26 C -0.301502 -0.000015 -0.000000 -0.002036 -0.000009 -0.049064 27 C 0.309011 0.000029 -0.000000 0.010129 0.004959 0.203227 28 C 0.024226 0.000001 0.000000 -0.000934 0.000025 -0.027037 29 C -0.012602 -0.000002 -0.000000 0.010117 0.002335 0.101837 30 C -0.056954 0.000000 -0.000000 0.000981 0.000419 0.024808 31 C -0.015991 -0.000000 -0.000000 0.000167 0.000035 -0.001155 32 H -0.224911 0.028712 -0.000065 -0.007644 -0.025869 0.024415 33 H -0.079910 0.003268 -0.000032 0.011903 0.040376 -0.039063 34 H -0.099217 -0.048176 -0.000162 0.022403 0.100029 0.013836 35 H 0.012833 -0.000436 0.000053 -0.021120 -0.002408 -0.023577 36 H -0.021541 0.000660 -0.000916 0.012966 0.012398 0.008772 37 H -0.003572 -0.000725 -0.000008 0.004222 -0.002440 0.012959 38 H 0.002547 -0.000874 0.000098 0.056226 -0.028587 -0.006683 39 H -0.002720 -0.001027 -0.004703 0.030191 0.004342 0.004927 40 H 0.001601 -0.020287 -0.015572 -0.000109 -0.002415 -0.000015 41 H 0.000287 0.000614 -0.014236 -0.000765 -0.004807 -0.000045 42 H 0.001285 0.007160 -0.000120 -0.001568 -0.067021 0.000440 43 H -0.243688 -0.000105 0.000000 -0.000274 -0.000456 0.013894 44 H -0.000084 -0.000134 -0.000055 0.001028 0.041896 -0.000038 45 H 0.030349 0.000002 -0.000000 0.000273 -0.000088 0.002673 46 H -0.009440 0.000007 -0.000000 0.006777 -0.001214 0.027346 47 H -0.000338 -0.000000 0.000000 -0.000013 0.000002 -0.000009 48 H 0.001690 -0.000000 0.000000 -0.000159 -0.000016 -0.000861 7 8 9 10 11 12 1 S -0.014695 -0.000403 0.000074 -0.631054 0.510606 0.985321 2 F -0.004426 0.002164 -0.000000 -0.125269 -0.107878 0.168185 3 F 0.000015 0.000251 0.000000 -0.000371 0.000856 0.002214 4 O 0.033861 -0.002700 -0.000000 0.276829 -0.199742 -0.007285 5 N 0.005247 0.089068 -0.000000 -0.267459 -0.075614 -0.894089 6 N -0.000135 -0.000509 0.000035 -0.147228 -0.311848 -0.022447 7 N 7.353463 -0.031869 -0.000000 -0.091345 -0.191309 -0.695039 8 N -0.031869 6.911631 0.000000 -0.005144 -0.010235 0.099714 9 N -0.000000 0.000000 7.031202 -0.000016 0.000035 0.000001 10 C -0.091345 -0.005144 -0.000016 16.345529 -1.627681 -3.743783 11 C -0.191309 -0.010235 0.000035 -1.627681 9.422773 0.659830 12 C -0.695039 0.099714 0.000001 -3.743783 0.659830 17.826431 13 C 0.284790 0.009529 -0.000002 3.001596 -1.534738 -2.404678 14 C -0.018303 -0.000322 -0.000000 0.017696 -0.499386 -0.171602 15 C -0.066901 0.000271 -0.000012 -2.333623 1.055081 0.577232 16 C 0.125743 0.031540 -0.000000 -0.506834 -0.826507 -1.074460 17 C 0.264826 0.005584 0.000000 -1.729913 -0.201205 -2.477301 18 C -0.026963 -0.001920 -0.003331 -1.185082 0.315789 0.393761 19 C -0.030666 -0.021268 0.000000 -1.309104 0.098770 -0.531342 20 C 0.005865 -0.001687 0.000000 -0.239546 0.371186 0.360719 21 C 0.061362 0.081046 -0.000000 0.029494 -0.025631 -1.089468 22 C 0.015796 0.000534 -0.000170 0.730852 -0.656259 -0.535132 23 C 0.070574 0.003273 -0.000000 -0.682360 -0.214148 -0.499537 24 C -0.008637 -0.000046 0.044082 -0.160272 0.065481 0.025705 25 C 0.322842 0.277668 -0.000000 0.051995 0.016638 -0.099479 26 C -0.000630 -0.000013 -0.002329 -0.059913 -0.079615 0.013261 27 C 0.005288 -0.000152 -0.005261 0.047871 -0.018485 -0.016806 28 C -0.000375 0.000001 -0.037039 -0.016901 -0.003330 0.004884 29 C 0.004314 -0.000016 -0.009215 0.133385 -0.027200 -0.069789 30 C 0.000545 -0.000002 0.787201 0.022262 -0.023375 -0.009289 31 C 0.000070 -0.000000 -0.516735 0.005725 -0.008668 -0.002073 32 H 0.002687 0.001372 0.000000 -0.545278 0.314581 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-0.000084 0.030349 -0.009440 -0.000338 0.001690 2 F -0.000105 -0.000134 0.000002 0.000007 -0.000000 -0.000000 3 F 0.000000 -0.000055 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000274 0.001028 0.000273 0.006777 -0.000013 -0.000159 5 N -0.000456 0.041896 -0.000088 -0.001214 0.000002 -0.000016 6 N 0.013894 -0.000038 0.002673 0.027346 -0.000009 -0.000861 7 N 0.000018 -0.076579 0.000034 -0.003948 -0.000003 0.000055 8 N 0.000008 -0.024356 -0.000001 -0.000107 0.000000 0.000002 9 N -0.000046 -0.000000 0.000092 -0.000756 -0.004001 -0.002972 10 C 0.014436 0.017846 -0.007431 0.010217 0.000312 -0.001887 11 C -0.007445 0.002815 -0.001918 -0.009946 0.000195 0.000586 12 C -0.021053 -0.002863 0.006923 -0.007479 -0.000302 0.000979 13 C 0.007760 0.001085 -0.001324 0.005434 0.000050 -0.000395 14 C -0.005826 0.000463 0.000070 0.001015 0.000013 0.000350 15 C 0.026528 0.000860 -0.024175 -0.089381 0.002817 0.009793 16 C 0.002502 0.000174 -0.000008 -0.000708 0.000001 -0.000015 17 C 0.000111 -0.000531 -0.000179 -0.003582 0.000003 -0.000017 18 C -0.242877 -0.000374 0.006143 -0.023959 0.001147 -0.000164 19 C 0.000097 0.004400 0.000025 -0.000086 -0.000000 0.000004 20 C -0.000058 -0.002655 -0.000010 -0.001390 0.000000 0.000034 21 C -0.001094 -0.037871 0.000110 -0.001068 -0.000004 0.000019 22 C 0.640765 0.000018 -0.053520 0.036153 0.007492 -0.004772 23 C 0.000056 -0.002624 -0.000003 -0.000191 0.000000 -0.000002 24 C -0.076290 0.000041 -0.067063 -0.244472 0.032852 0.055329 25 C 0.000117 0.431316 0.000005 0.000845 -0.000000 -0.000036 26 C 0.081232 -0.000038 0.393733 0.026869 -0.020016 -0.008569 27 C -0.025530 -0.000091 0.015781 0.402524 -0.002570 -0.018988 28 C -0.032439 0.000005 0.040132 -0.050671 0.374542 0.046803 29 C 0.011661 0.000090 -0.011955 0.225217 0.012956 0.335382 30 C 0.016356 0.000013 -0.001804 0.025700 -0.042313 -0.031669 31 C 0.004817 0.000001 0.010994 0.048666 -0.044776 -0.069101 32 H 0.008284 -0.000150 -0.000007 -0.000462 -0.000009 -0.000021 33 H -0.004509 -0.004246 -0.000698 -0.005725 0.000056 0.000123 34 H 0.006687 0.003387 -0.001036 -0.000386 0.000038 -0.000000 35 H 0.000063 -0.000047 -0.000177 -0.007925 0.000013 0.000411 36 H -0.000096 -0.000006 -0.000036 -0.000184 0.000000 -0.000016 37 H -0.001081 0.000025 0.000654 0.002214 -0.000027 -0.000032 38 H -0.000274 -0.005799 0.000114 -0.010249 -0.000013 0.000464 39 H 0.000053 -0.000408 -0.000010 0.001588 0.000001 -0.000066 40 H -0.000003 0.000029 -0.000000 0.000003 0.000000 -0.000000 41 H 0.000002 0.000083 -0.000000 -0.000045 0.000000 0.000001 42 H -0.000109 0.000260 0.000013 -0.000027 -0.000000 0.000000 43 H 0.871164 0.000004 -0.039323 0.000333 0.001849 -0.000477 44 H 0.000004 0.670805 -0.000000 0.000124 0.000000 -0.000006 45 H -0.039323 -0.000000 0.721012 -0.001879 -0.017044 0.002068 46 H 0.000333 0.000124 -0.001879 0.744113 0.001930 -0.022592 47 H 0.001849 0.000000 -0.017044 0.001930 0.647381 -0.000877 48 H -0.000477 -0.000006 0.002068 -0.022592 -0.000877 0.643994 Mulliken charges: 1 1 S -0.585490 2 F -0.287346 3 F -0.303978 4 O -0.594504 5 N 0.552619 6 N -0.102137 7 N -0.427255 8 N -0.403496 9 N -0.280841 10 C 0.429609 11 C 0.030036 12 C -0.428434 13 C 0.382057 14 C -0.398689 15 C 1.107955 16 C 0.199604 17 C 0.036854 18 C -0.094466 19 C -0.053839 20 C -0.328292 21 C 0.320260 22 C 0.438547 23 C -0.367109 24 C 1.087225 25 C 0.276344 26 C -0.287922 27 C -0.100024 28 C -0.429524 29 C -0.602971 30 C 1.019925 31 C -0.789606 32 H 0.038657 33 H 0.139765 34 H 0.078154 35 H 0.058310 36 H 0.021034 37 H 0.038063 38 H 0.477460 39 H 0.027616 40 H 0.054498 41 H 0.054796 42 H -0.023486 43 H -0.005742 44 H -0.017813 45 H -0.001513 46 H -0.069204 47 H 0.048666 48 H 0.065625 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.585490 2 F -0.287346 3 F -0.303978 4 O -0.117044 5 N 0.552619 6 N -0.102137 7 N -0.427255 8 N -0.403496 9 N -0.280841 10 C 0.429609 11 C 0.068693 12 C -0.210516 13 C 0.382057 14 C -0.281282 15 C 1.107955 16 C 0.199604 17 C 0.064471 18 C -0.094466 19 C 0.000659 20 C -0.273495 21 C 0.296773 22 C 0.432805 23 C -0.367109 24 C 1.087225 25 C 0.258532 26 C -0.289435 27 C -0.169228 28 C -0.380857 29 C -0.537346 30 C 1.019925 31 C -0.789606 Electronic spatial extent (au): = 17165.3153 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7075 Y= -3.0536 Z= 4.5263 Tot= 7.2092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -254.4443 YY= -192.5669 ZZ= -170.2102 XY= -4.9010 XZ= 24.9089 YZ= -5.4707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7039 YY= 13.1736 ZZ= 35.5303 XY= -4.9010 XZ= 24.9089 YZ= -5.4707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -552.0000 YYY= 15.1634 ZZZ= -41.3301 XYY= 6.8672 XXY= -140.8011 XXZ= 219.2925 XZZ= -31.9240 YZZ= 15.3551 YYZ= -34.6336 XYZ= 24.2010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25622.4890 YYYY= -2808.6590 ZZZZ= -2027.8270 XXXY= -612.3236 XXXZ= 1586.1626 YYYX= 379.8192 YYYZ= 91.6666 ZZZX= 70.3922 ZZZY= 173.6387 XXYY= -3910.5468 XXZZ= -3483.1117 YYZZ= -807.3198 XXYZ= 96.3240 YYXZ= 60.9471 ZZXY= -25.9036 N-N= 3.113829375963D+03 E-N=-1.043479570325D+04 KE= 1.788463093421D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\01-Jul-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0,0.74573 8,-1.671838,2.621705\F,0,-3.554165,-0.95877,1.771967\F,0,-6.963783,-0. 889615,-1.441931\O,0,-0.771347,0.245916,-1.229452\N,0,-2.101968,1.9830 28,0.745703\N,0,1.547138,-1.082995,0.259975\N,0,-1.827008,2.687796,-0. 372877\N,0,-3.68637,3.488528,0.624284\N,0,8.584636,0.992325,-1.721471\ C,0,-1.491789,-0.228672,-0.118117\C,0,-0.879069,-1.600216,0.290946\C,0 ,-1.349059,0.787611,1.04288\C,0,-2.971508,-0.419822,-0.464533\C,0,-0.8 03572,-2.548624,-0.906789\C,0,0.48011,-1.430932,0.907697\C,0,-3.931949 ,-0.771249,0.483797\C,0,-3.423574,-0.236792,-1.772292\C,0,2.643292,-0. 980272,1.08377\C,0,-5.275576,-0.934681,0.187754\C,0,-4.76171,-0.391406 ,-2.121648\C,0,-3.218925,2.462674,1.314814\C,0,2.395878,-1.261431,2.40 4871\C,0,-5.668769,-0.73768,-1.129736\C,0,3.928008,-0.574166,0.501537\ C,0,-2.805267,3.579436,-0.398378\C,0,5.127241,-0.656754,1.224537\C,0,3 .959577,-0.086114,-0.813456\C,0,6.326038,-0.253757,0.657976\C,0,5.1537 46,0.318112,-1.390296\C,0,6.345016,0.238214,-0.655519\C,0,7.579641,0.6 53815,-1.243927\H,0,-1.545339,-2.022942,1.050768\H,0,-0.293426,1.04873 6,1.149659\H,0,-1.717345,0.385037,1.985321\H,0,-0.124129,-2.144601,-1. 658517\H,0,-1.791735,-2.677201,-1.356494\H,0,-0.434535,-3.527913,-0.59 0884\H,0,-0.965736,1.199985,-1.30274\H,0,-2.690567,0.027777,-2.526459\ H,0,-5.988685,-1.203347,0.958386\H,0,-5.10445,-0.24746,-3.140511\H,0,- 3.640791,2.041825,2.216526\H,0,3.077526,-1.238514,3.243618\H,0,-2.8745 34,4.321617,-1.181326\H,0,5.129662,-1.051944,2.235727\H,0,3.029799,-0. 028379,-1.369659\H,0,7.25179,-0.321623,1.220391\H,0,5.173438,0.698098, -2.406823\\Version=ES64L-G16RevA.03\HF=-1794.6476369\RMSD=2.197e-09\PG =C01 [X(C22H17F2N5O1S1)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 1 days 6 hours 13 minutes 24.0 seconds. Elapsed time: 0 days 7 hours 33 minutes 48.6 seconds. File lengths (MBytes): RWF= 5038 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 14:46:38 2023.