Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62009.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= 62011. 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_chloroform_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chlor oform) ---------------------------------------------------------------------- 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=7,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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 0.74769 -1.72058 2.57212 F -3.56867 -1.1108 1.74551 F -7.01248 -1.11138 -1.42199 O -0.87088 0.26864 -1.26813 N -2.11639 2.0422 0.70947 N 1.54631 -1.0236 0.23913 N -1.80799 2.73602 -0.40822 N -3.47024 3.7637 0.71649 N 8.64169 0.96949 -1.66393 C -1.5577 -0.21721 -0.14285 C -0.88894 -1.56957 0.26273 C -1.42631 0.80408 1.01195 C -3.03661 -0.4618 -0.47375 C -0.80561 -2.52655 -0.9296 C 0.47507 -1.39009 0.87445 C -3.96862 -0.89278 0.47156 C -3.5179 -0.26398 -1.77026 C 2.64826 -0.97421 1.06373 C -5.30512 -1.11798 0.18532 C -4.85077 -0.47682 -2.10909 C -3.10894 2.66676 1.36316 C 2.4008 -1.32053 2.36978 C -5.72394 -0.90068 -1.11921 C 3.94281 -0.5663 0.49853 C -2.6501 3.75635 -0.35995 C 5.12369 -0.59764 1.25611 C 4.00772 -0.13183 -0.83385 C 6.3321 -0.20361 0.70582 C 5.2114 0.26391 -1.39542 C 6.38352 0.23131 -0.62708 C 7.62824 0.63815 -1.19905 H -1.53296 -2.01262 1.02863 H -0.36652 1.02641 1.16074 H -1.84449 0.41259 1.9392 H -0.14843 -2.11641 -1.69768 H -1.79587 -2.68992 -1.36245 H -0.40719 -3.49215 -0.60735 H -1.05895 1.22556 -1.3306 H -2.81191 0.05912 -2.52691 H -5.99124 -1.45071 0.95494 H -5.21134 -0.31993 -3.1194 H -3.52414 2.29719 2.29049 H 3.08384 -1.35803 3.2063 H -2.66335 4.5175 -1.12802 H 5.10609 -0.93887 2.28591 H 3.09601 -0.10861 -1.42012 H 7.23927 -0.23275 1.2999 H 5.25067 0.59978 -2.42627 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572117 2 9 0 -3.568667 -1.110803 1.745509 3 9 0 -7.012475 -1.111378 -1.421993 4 8 0 -0.870879 0.268643 -1.268132 5 7 0 -2.116387 2.042196 0.709474 6 7 0 1.546306 -1.023601 0.239125 7 7 0 -1.807991 2.736019 -0.408223 8 7 0 -3.470244 3.763702 0.716486 9 7 0 8.641688 0.969494 -1.663931 10 6 0 -1.557701 -0.217208 -0.142853 11 6 0 -0.888935 -1.569571 0.262730 12 6 0 -1.426312 0.804076 1.011954 13 6 0 -3.036610 -0.461803 -0.473753 14 6 0 -0.805614 -2.526550 -0.929602 15 6 0 0.475068 -1.390088 0.874453 16 6 0 -3.968622 -0.892784 0.471564 17 6 0 -3.517897 -0.263979 -1.770261 18 6 0 2.648262 -0.974209 1.063727 19 6 0 -5.305124 -1.117979 0.185323 20 6 0 -4.850770 -0.476822 -2.109095 21 6 0 -3.108935 2.666759 1.363164 22 6 0 2.400799 -1.320534 2.369775 23 6 0 -5.723942 -0.900677 -1.119207 24 6 0 3.942814 -0.566295 0.498530 25 6 0 -2.650095 3.756352 -0.359949 26 6 0 5.123693 -0.597641 1.256105 27 6 0 4.007718 -0.131830 -0.833851 28 6 0 6.332098 -0.203606 0.705823 29 6 0 5.211399 0.263912 -1.395421 30 6 0 6.383521 0.231310 -0.627076 31 6 0 7.628241 0.638146 -1.199055 32 1 0 -1.532961 -2.012619 1.028634 33 1 0 -0.366518 1.026407 1.160744 34 1 0 -1.844485 0.412593 1.939199 35 1 0 -0.148426 -2.116413 -1.697684 36 1 0 -1.795874 -2.689923 -1.362447 37 1 0 -0.407190 -3.492151 -0.607349 38 1 0 -1.058950 1.225561 -1.330600 39 1 0 -2.811906 0.059123 -2.526912 40 1 0 -5.991244 -1.450708 0.954938 41 1 0 -5.211341 -0.319926 -3.119402 42 1 0 -3.524143 2.297189 2.290491 43 1 0 3.083840 -1.358030 3.206301 44 1 0 -2.663352 4.517496 -1.128018 45 1 0 5.106090 -0.938873 2.285913 46 1 0 3.096013 -0.108607 -1.420120 47 1 0 7.239272 -0.232748 1.299903 48 1 0 5.250669 0.599778 -2.426268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617825 4.273519 6.296613 0.000000 5 N 5.082411 3.622691 6.201601 2.933889 0.000000 6 N 2.562503 5.332893 8.718931 3.128019 4.799548 7 N 5.939298 4.747271 6.551095 2.775890 1.351201 8 N 7.163222 4.982908 6.394286 4.786527 2.190105 9 N 9.353918 12.846972 15.793713 9.546559 11.068872 10 C 3.866011 2.899725 5.673649 1.405001 2.478608 11 C 2.834541 3.096783 6.367572 2.392257 3.840713 12 C 3.678901 2.965561 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419707 2.918364 14 C 3.914637 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836750 3.025497 4.303886 16 C 5.228882 1.352935 3.591432 3.737842 3.478719 17 C 6.258850 3.616673 3.612679 2.746366 3.664936 18 C 2.538598 6.255693 9.976345 4.400750 5.650316 19 C 6.534257 2.334420 2.344900 4.868037 4.519899 20 C 7.402937 4.111410 2.355364 4.135513 4.665472 21 C 5.965226 3.824594 6.104838 4.205184 1.342587 22 C 1.712817 6.005682 10.150418 5.144291 5.871075 23 C 7.495344 3.591095 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135703 5.195176 6.600200 25 C 7.080876 5.382000 6.622167 4.019269 2.089699 26 C 4.705557 8.721237 12.438758 6.561792 7.725691 27 C 4.975190 8.063070 11.079263 4.914233 6.679289 28 C 6.080284 9.996454 13.543607 7.483475 8.741884 29 C 6.293191 9.425754 12.301025 6.083612 7.828750 30 C 6.768108 10.318744 13.486564 7.282765 8.792844 31 C 8.193124 11.708972 14.746562 8.507429 10.028540 32 H 2.769297 2.339077 6.069834 3.304186 4.108987 33 H 3.283200 3.894018 7.443749 2.593844 2.073044 34 H 3.416199 2.308908 6.350450 3.354937 2.059553 35 H 4.380743 4.956297 6.942713 2.528823 5.192428 36 H 4.784365 3.910985 5.450530 3.101229 5.175764 37 H 3.818535 4.604530 7.068346 3.846455 5.940065 38 H 5.212958 4.606487 6.396413 0.977223 2.438641 39 H 6.468245 4.493884 4.498411 2.322932 3.858824 40 H 6.935515 2.570879 2.609187 5.840920 5.222561 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871149 3.451579 6.129382 4.880431 2.132232 43 H 2.447696 6.815489 11.109344 6.189218 6.696121 44 H 8.014978 6.383925 7.119376 4.613604 3.130920 45 H 4.437185 8.693274 12.674302 7.057867 7.970954 46 H 4.904185 7.446043 10.158104 3.987687 6.027457 47 H 6.780323 10.852700 14.535921 8.521781 9.646364 48 H 7.116511 9.905074 12.422613 6.238933 8.135537 6 7 8 9 10 6 N 0.000000 7 N 5.079873 0.000000 8 N 6.950677 2.254814 0.000000 9 N 7.611734 10.672076 12.655942 0.000000 10 C 3.229711 2.975671 4.499325 10.380245 0.000000 11 C 2.495804 4.453420 5.942462 10.049460 1.562252 12 C 3.574091 2.427959 3.608926 10.418846 1.547211 13 C 4.671930 3.426349 4.411304 11.825725 1.535087 14 C 3.025939 5.382493 7.026886 10.100152 2.552973 15 C 1.298270 4.886960 6.492457 8.871567 2.557872 16 C 5.521374 4.313996 4.689481 12.924718 2.578071 17 C 5.500983 3.711996 4.733751 12.222449 2.548139 18 C 1.377213 5.982526 7.746257 6.865803 4.440609 19 C 6.852291 5.237894 5.242111 14.222899 3.868109 20 C 6.836350 4.740656 5.279375 13.577055 3.844192 21 C 6.045948 2.198878 1.323639 12.252394 3.604397 22 C 2.314735 6.472002 7.940527 7.775841 4.816674 23 C 7.397073 5.391264 5.495940 14.497089 4.333354 24 C 2.453502 6.693223 8.587771 5.395767 5.548775 25 C 6.388789 1.323839 1.353296 11.703474 4.126698 26 C 3.743446 7.869658 9.652370 4.833095 6.836873 27 C 2.829325 6.498322 8.573134 4.834835 5.608802 28 C 4.877910 8.726027 10.574760 3.510855 7.935324 29 C 4.214539 7.507177 9.595812 3.512382 6.900806 30 C 5.071859 8.568683 10.553655 2.592162 7.968604 31 C 6.466815 9.698915 11.688232 1.163175 9.285942 32 H 3.329169 4.968879 6.100523 10.939213 2.143944 33 H 2.951408 2.731717 4.162123 9.440858 2.159829 34 H 4.055905 3.303033 3.920211 11.101915 2.194045 35 H 2.795994 5.288002 7.172060 9.316119 2.830289 36 H 4.063475 5.509223 6.983892 11.064580 2.767391 37 H 3.259817 6.386861 7.986379 10.144202 3.502097 38 H 3.782873 1.921803 4.055497 9.709740 1.934187 39 H 5.274207 3.558435 4.967589 11.522080 2.707975 40 H 7.583500 6.073425 5.796755 15.061160 4.731064 41 H 7.578961 5.317150 5.866982 13.988832 4.713754 42 H 6.398844 3.228127 2.151989 12.861091 4.013758 43 H 3.358569 7.331850 8.682588 7.747658 5.836284 44 H 7.091830 2.103190 2.149762 11.860837 4.960891 45 H 4.107138 8.280563 9.906100 5.634145 7.129223 46 H 2.447836 5.758914 7.916792 5.654755 4.827034 47 H 5.844704 9.673895 11.445773 3.492344 8.914512 48 H 4.843757 7.645961 9.794980 3.495262 7.227403 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530382 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160083 3.103981 1.395713 3.825843 4.489545 17 C 3.570583 3.640905 1.397034 3.630759 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745081 4.807136 2.442488 4.685710 6.172533 21 C 4.907733 2.534592 3.628691 6.126379 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439112 23 C 5.072915 5.090938 2.798388 5.183567 6.530079 24 C 4.940442 5.564983 7.047596 5.331954 3.584022 25 C 5.644012 3.477887 4.237355 6.572783 6.146238 26 C 6.171154 6.702760 8.342746 6.607169 4.731104 27 C 5.219847 5.814774 7.061240 5.376990 4.120817 28 C 7.362439 7.829564 9.446203 7.682292 5.978376 29 C 6.582188 7.081415 8.331014 6.648918 5.506439 30 C 7.544769 8.000498 9.446840 7.705905 6.308196 31 C 8.919255 9.322072 10.745929 9.012093 7.718876 32 H 1.094381 2.818763 2.631189 2.151243 2.107960 33 H 2.796149 1.093038 3.466373 4.145583 2.574816 34 H 2.766333 1.089913 2.829853 4.236488 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240564 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737247 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150421 5.091749 3.427675 5.621360 6.467097 41 H 5.628821 5.714711 3.427688 5.392109 7.030745 42 H 5.099801 2.874881 3.935832 6.405299 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491157 4.460856 5.035951 7.287602 6.982773 45 H 6.358567 6.879907 8.610860 6.914369 4.862322 46 H 4.565765 5.215304 6.215257 4.616248 3.711686 47 H 8.302444 8.732140 10.430344 8.657506 6.875674 48 H 7.044964 7.513001 8.580109 6.978001 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371567 0.000000 18 C 6.643827 6.823301 0.000000 19 C 1.385238 2.783488 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768867 4.309852 6.818477 4.531534 4.997267 22 C 6.660007 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918216 7.803910 1.470274 9.269672 9.172504 25 C 4.903508 4.348002 7.244146 5.577240 5.081559 26 C 9.130871 9.162276 2.511289 10.496549 10.527539 27 C 8.118199 7.584801 2.481638 9.420203 8.956454 28 C 10.326407 10.156625 3.780552 11.684688 11.534945 29 C 9.439087 8.753273 3.761652 10.724068 10.114606 30 C 10.470791 9.979492 4.273669 11.794278 11.353727 31 C 11.816173 11.197165 5.702636 13.125258 12.561729 32 H 2.738029 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619499 5.471715 5.749788 34 H 2.893081 4.125306 4.782724 4.170702 5.120302 35 H 4.560351 3.845792 4.092858 5.579796 4.996955 36 H 3.363650 3.002812 5.346058 4.145050 3.845476 37 H 4.539225 4.631410 4.297478 5.500434 5.576097 38 H 4.025093 2.908342 4.931046 5.081358 4.228719 39 H 3.351862 1.084130 6.616185 3.867548 2.149133 40 H 2.153121 3.866844 8.653320 1.083410 3.411368 41 H 3.842857 2.165886 8.927486 3.401013 1.084135 42 H 3.698917 4.800971 7.092643 4.389419 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790814 4.899513 7.948321 6.361006 5.539903 45 H 9.254425 9.554119 2.745160 10.622520 10.893514 46 H 7.355438 6.624994 2.668191 8.612513 7.985088 47 H 11.257828 11.186759 4.656492 12.624888 12.563835 48 H 9.778573 8.835393 4.629257 11.008899 10.163599 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072182 8.852157 0.000000 24 C 7.805600 2.539339 9.806888 0.000000 25 C 2.089705 7.664052 5.631423 7.930240 0.000000 26 C 8.856858 3.029354 11.108786 1.403345 9.055422 27 C 7.956490 3.776033 9.766154 1.402930 7.724572 28 C 9.889600 4.412638 12.213302 2.425529 9.874053 29 C 9.089083 4.958492 11.000647 2.426026 8.664435 30 C 9.999959 5.220288 12.170220 2.803607 9.700696 31 C 11.223510 6.625641 13.440801 4.232593 10.773648 32 H 4.948958 4.213325 4.838797 5.688319 6.037978 33 H 3.201965 3.824648 6.133011 4.641721 3.870379 34 H 2.648002 4.605601 5.111625 6.043722 4.137126 35 H 6.404072 4.865819 5.735767 4.895352 6.522059 36 H 6.152002 5.780724 4.323226 6.395746 6.579450 37 H 7.008175 4.632925 5.936799 5.357811 7.591615 38 H 3.679111 5.669677 5.131055 5.619084 3.143057 39 H 4.692620 7.283769 3.373841 7.427697 4.288521 40 H 5.042607 8.511468 2.162420 9.983787 6.325004 41 H 5.782196 9.438059 2.144950 9.846252 5.548928 42 H 1.081164 6.942560 5.166382 8.195493 3.149277 43 H 7.612263 1.080614 9.823249 2.949018 8.470717 44 H 3.135245 8.483088 6.222852 8.493057 1.081409 45 H 9.018796 2.733367 11.352792 2.164893 9.444794 46 H 7.345114 4.039232 8.860560 2.146571 7.005685 47 H 10.746931 5.073335 13.203906 3.408825 10.792016 48 H 9.408251 5.900117 11.153558 3.409495 8.755324 26 27 28 29 30 26 C 0.000000 27 C 2.414601 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789365 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452976 2.453515 1.428987 32 H 6.809181 6.140468 8.076874 7.519643 8.393288 33 H 5.726172 4.945085 6.825785 6.182923 7.027909 34 H 7.074086 6.498806 8.292010 7.805594 8.620830 35 H 6.231114 4.685969 7.171671 5.872396 7.023129 36 H 7.688619 6.364349 8.747768 7.604479 8.716471 37 H 6.514700 5.552880 7.612946 6.804235 7.744566 38 H 6.945515 5.268813 7.798534 6.343993 7.541476 39 H 8.815684 7.029238 9.702186 8.105284 9.391214 40 H 11.151693 10.242971 12.388788 11.574252 12.588358 41 H 11.226536 9.500009 12.161285 10.580477 11.872505 42 H 9.177966 8.508265 10.291289 9.696899 10.532894 43 H 2.922748 4.322030 4.258669 5.322880 5.301762 44 H 9.617003 8.136703 10.323270 8.954116 10.023385 45 H 1.085013 3.404507 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084779 3.409356 2.158914 48 H 3.874249 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344793 3.257871 0.000000 34 H 9.981586 2.609182 1.779648 0.000000 35 H 8.265154 3.059497 4.253880 4.743354 0.000000 36 H 9.995833 2.499026 4.713880 4.530876 1.776340 37 H 9.054149 2.476452 4.852337 4.878294 1.774386 38 H 8.708022 4.034412 2.593438 3.459706 3.483187 39 H 10.540168 4.309260 4.529279 4.583339 3.537612 40 H 13.946088 4.494159 6.149471 4.651480 6.451208 41 H 13.017700 5.796714 6.603376 6.120600 5.557136 42 H 11.802755 4.912386 3.586337 2.548796 6.839656 43 H 6.636525 5.146413 4.666349 5.387860 5.922141 44 H 10.998695 6.969314 4.764618 5.189277 7.117452 45 H 4.581838 6.841833 5.922649 7.089229 6.698178 46 H 4.598652 5.572168 4.465225 5.997099 3.825534 47 H 2.674798 8.955088 7.710569 9.129064 8.192179 48 H 2.675887 8.048516 6.678432 8.332680 6.087590 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153657 4.698822 2.421693 0.000000 40 H 4.950460 6.147348 6.059177 4.950864 0.000000 41 H 4.513224 6.281185 4.778148 2.500402 4.299670 42 H 6.418891 7.185355 4.509752 5.359440 4.681562 43 H 6.816084 5.593361 6.664917 8.344931 9.350635 44 H 7.263220 8.337614 3.667694 4.675047 7.143741 45 H 8.000863 6.729521 7.468043 9.319546 11.188579 46 H 5.531462 4.937752 4.364829 6.013038 9.487907 47 H 9.734458 8.528171 8.826477 10.758991 13.290936 48 H 7.849052 7.215519 6.434546 8.081309 11.917116 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818807 4.166165 9.291843 0.000000 45 H 11.664043 9.216997 2.261040 10.089158 0.000000 46 H 8.482001 7.961341 4.792179 7.392999 4.297026 47 H 13.211950 11.101034 4.708315 11.248181 2.453832 48 H 10.525205 10.105758 6.344604 8.925564 4.959133 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304880 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): 0.2740330 0.0625452 0.0595600 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 3091.5795786036 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3527. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1639 1444. Error on total polarization charges = 0.01670 SCF Done: E(RAPF) = -1794.60170095 A.U. after 15 cycles NFock= 15 Conv=0.70D-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 0.12664772D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3527. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1639 1444. 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 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 15 New state 10 was old state 19 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 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 Iteration 8 Dimension 142 NMult 138 NNew 4 Convergence on energies, max DE= 7.67D-06. *********************************************************************** 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 -2.3598 -0.7202 1.1802 7.4800 0.7469 2 0.6493 -0.0218 0.2740 0.4972 0.0557 3 0.8335 0.1567 -0.1340 0.7373 0.0869 4 -0.5933 0.0037 -0.0936 0.3607 0.0433 5 -0.5362 -0.0557 0.0571 0.2938 0.0357 6 0.5672 0.1661 -0.3092 0.4449 0.0567 7 0.4876 -0.0116 0.2003 0.2780 0.0356 8 -0.4563 -0.3306 0.7334 0.8554 0.1116 9 -0.4682 0.0159 0.0456 0.2215 0.0292 10 -0.2101 -0.0038 -0.1326 0.0617 0.0082 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3533 0.1077 -0.1770 0.1677 0.7465 2 -0.1086 0.0038 -0.0465 0.0140 0.0554 3 -0.1473 -0.0278 0.0234 0.0230 0.0868 4 0.1071 -0.0007 0.0180 0.0118 0.0437 5 0.0980 0.0096 -0.0103 0.0098 0.0358 6 -0.1087 -0.0319 0.0594 0.0164 0.0570 7 -0.0940 0.0022 -0.0396 0.0104 0.0361 8 0.0899 0.0644 -0.1438 0.0329 0.1121 9 0.0920 -0.0009 -0.0092 0.0085 0.0288 10 0.0413 0.0032 0.0277 0.0025 0.0083 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1224 1.5981 1.2182 2 0.1955 -0.4694 -0.3598 3 0.1392 -0.5247 -0.4925 4 -0.2378 0.8272 0.4725 5 0.1486 0.4341 0.2933 6 0.0867 -0.7387 -0.5007 7 0.0562 -0.3413 -0.1915 8 -0.1286 1.9127 0.8111 9 0.0949 0.1134 0.1078 10 0.0021 -0.2236 -0.2130 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.3852 -0.3143 -0.5397 0.6578 -1.2014 0.3102 2 -0.5786 0.0470 -0.2112 0.0362 -0.0286 0.1698 3 -1.3728 0.0971 -0.0407 -0.1703 0.4433 0.0159 4 -0.5360 -0.0659 0.4694 0.0660 -0.6566 -0.3028 5 0.7728 -0.0206 0.0655 0.0892 -0.3105 -0.1286 6 -1.5580 0.1171 -0.0697 -0.2632 0.4550 -0.0054 7 -0.0543 -0.0322 0.1171 -0.0618 0.5369 0.0500 8 1.0391 -0.1373 -0.0100 0.4456 -1.3990 0.0829 9 1.2009 -0.0004 0.0437 0.1013 0.1191 -0.0081 10 -0.2152 0.1073 -0.0001 -0.1395 -0.0344 -0.0459 <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 -72.0004 126.6693 -55.7087 -0.3466 90.02 2 28.0993 -44.7430 -9.8999 -8.8479 94.91 3 22.8352 -60.8085 -31.7753 -23.2495 99.02 4 16.8739 -99.3296 13.4306 -23.0084 99.49 5 6.2411 -0.2673 54.9929 20.3222 73.05 6 -13.4433 -42.4327 -1.7480 -19.2080 97.81 7 14.8909 -8.9074 -0.2616 1.9073 87.79 8 58.5323 -102.3990 25.3889 -6.1593 90.78 9 -3.4385 14.1585 16.5589 9.0930 63.17 10 -18.3901 -6.8189 2.0534 -7.7186 115.10 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) 1 204.2836 813.9054 -1016.7420 0.4823 2 -89.7626 -7.2417 69.7298 -9.0915 3 -82.0333 58.1599 -46.6585 -23.5106 4 -99.7468 -2.1740 31.2834 -23.5458 5 56.3480 17.1129 -11.8340 20.5423 6 -34.7903 86.7850 -109.4590 -19.1548 7 -19.3676 -2.7914 27.1225 1.6545 8 -41.4953 447.2141 -420.6765 -4.9859 9 31.4322 -1.2780 -3.4786 8.8919 10 0.3188 -0.5953 -19.9764 -6.7510 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8336 -0.0776 -0.2088 1.1200 0.7467 2 -0.0705 -0.0001 -0.0127 0.0833 0.0556 3 -0.1228 -0.0044 -0.0031 0.1303 0.0869 4 -0.0636 -0.0000 -0.0017 0.0652 0.0435 5 -0.0525 -0.0005 -0.0006 0.0537 0.0358 6 -0.0616 -0.0053 -0.0184 0.0853 0.0569 7 -0.0458 -0.0000 -0.0079 0.0538 0.0359 8 -0.0410 -0.0213 -0.1055 0.1678 0.1119 9 -0.0431 -0.0000 -0.0004 0.0435 0.0290 10 -0.0087 -0.0000 -0.0037 0.0124 0.0082 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0755 eV 304.22 nm f=0.7469 =0.000 113 -> 114 0.70026 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45192802 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 4.5701 eV 271.30 nm f=0.0557 =0.000 110 -> 114 0.37082 113 -> 115 0.55304 113 -> 117 0.17408 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8102 eV 257.75 nm f=0.0869 =0.000 108 -> 114 0.14951 109 -> 114 0.15171 112 -> 114 0.65303 113 -> 115 0.10008 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9019 eV 252.93 nm f=0.0433 =0.000 107 -> 114 0.13947 109 -> 114 -0.11381 110 -> 114 0.39080 112 -> 114 0.11261 113 -> 115 -0.37889 113 -> 117 0.32366 113 -> 118 0.13819 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9592 eV 250.01 nm f=0.0357 =0.000 106 -> 114 0.14862 108 -> 114 0.35525 109 -> 114 0.49797 109 -> 115 0.10144 112 -> 114 -0.21051 113 -> 115 -0.10273 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2048 eV 238.21 nm f=0.0567 =0.000 107 -> 114 0.12825 108 -> 114 0.12475 111 -> 114 0.62503 112 -> 116 -0.12692 113 -> 116 -0.15447 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2281 eV 237.15 nm f=0.0356 =0.000 111 -> 114 0.18769 111 -> 117 0.12940 111 -> 118 -0.20046 112 -> 116 0.36142 113 -> 116 0.46249 113 -> 117 0.13040 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3260 eV 232.79 nm f=0.1116 =0.000 107 -> 114 -0.28247 108 -> 114 -0.12076 109 -> 114 0.14128 110 -> 114 0.36303 111 -> 114 0.21138 113 -> 115 -0.10485 113 -> 116 0.18629 113 -> 117 -0.33222 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3887 eV 230.08 nm f=0.0292 =0.000 107 -> 114 -0.19819 108 -> 114 -0.15515 109 -> 114 0.11986 111 -> 114 0.11412 111 -> 118 -0.13249 112 -> 116 0.26769 113 -> 116 -0.28906 113 -> 118 -0.18647 113 -> 120 0.37983 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4192 eV 228.79 nm f=0.0082 =0.000 111 -> 118 0.11674 112 -> 115 -0.10694 112 -> 116 -0.26204 113 -> 116 0.34260 113 -> 117 0.11449 113 -> 119 0.17013 113 -> 120 0.43839 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99372 -24.76458 -24.75802 -19.17730 -14.46096 Alpha occ. eigenvalues -- -14.39787 -14.36576 -14.36152 -14.36085 -10.31002 Alpha occ. eigenvalues -- -10.30594 -10.29622 -10.28215 -10.27985 -10.26196 Alpha occ. eigenvalues -- -10.26179 -10.25629 -10.25451 -10.25139 -10.24565 Alpha occ. eigenvalues -- -10.24142 -10.23641 -10.23224 -10.23215 -10.23101 Alpha occ. eigenvalues -- -10.22641 -10.22568 -10.22502 -10.22007 -10.21981 Alpha occ. eigenvalues -- -10.19293 -8.02695 -5.97268 -5.96913 -5.96670 Alpha occ. eigenvalues -- -1.27472 -1.27056 -1.12785 -1.06845 -1.00493 Alpha occ. eigenvalues -- -0.94618 -0.93971 -0.90815 -0.90581 -0.88310 Alpha occ. eigenvalues -- -0.85245 -0.83293 -0.82501 -0.79893 -0.79191 Alpha occ. eigenvalues -- -0.79031 -0.77150 -0.75303 -0.69789 -0.68179 Alpha occ. eigenvalues -- -0.66558 -0.66378 -0.66261 -0.65055 -0.63084 Alpha occ. eigenvalues -- -0.62513 -0.61102 -0.59630 -0.58173 -0.57041 Alpha occ. eigenvalues -- -0.56535 -0.55988 -0.54740 -0.53889 -0.52242 Alpha occ. eigenvalues -- -0.52019 -0.51137 -0.50200 -0.49741 -0.49651 Alpha occ. eigenvalues -- -0.48643 -0.47933 -0.47127 -0.46950 -0.46118 Alpha occ. eigenvalues -- -0.45968 -0.45583 -0.45247 -0.44944 -0.44442 Alpha occ. eigenvalues -- -0.43386 -0.42327 -0.42159 -0.41499 -0.41021 Alpha occ. eigenvalues -- -0.39925 -0.39460 -0.39147 -0.38628 -0.38309 Alpha occ. eigenvalues -- -0.38285 -0.38167 -0.37661 -0.37173 -0.36562 Alpha occ. eigenvalues -- -0.35397 -0.34683 -0.32483 -0.31597 -0.31453 Alpha occ. eigenvalues -- -0.31100 -0.30164 -0.29537 -0.29174 -0.28918 Alpha occ. eigenvalues -- -0.28363 -0.27010 -0.24599 Alpha virt. eigenvalues -- -0.07752 -0.04511 -0.03356 -0.02862 -0.02159 Alpha virt. eigenvalues -- -0.01792 -0.00716 -0.00307 0.00654 0.00913 Alpha virt. eigenvalues -- 0.01358 0.01510 0.01760 0.01902 0.02014 Alpha virt. eigenvalues -- 0.02357 0.02882 0.03122 0.03218 0.03267 Alpha virt. eigenvalues -- 0.03875 0.03910 0.04720 0.05168 0.05208 Alpha virt. eigenvalues -- 0.05556 0.05701 0.05844 0.06035 0.06776 Alpha virt. eigenvalues -- 0.07008 0.07374 0.07428 0.08032 0.08159 Alpha virt. eigenvalues -- 0.08357 0.08471 0.08799 0.09245 0.09359 Alpha virt. eigenvalues -- 0.09763 0.09972 0.10085 0.10487 0.10893 Alpha virt. eigenvalues -- 0.11133 0.11173 0.11422 0.11695 0.11829 Alpha virt. eigenvalues -- 0.11849 0.12248 0.12424 0.12538 0.12795 Alpha virt. eigenvalues -- 0.12890 0.12958 0.13065 0.13374 0.13512 Alpha virt. eigenvalues -- 0.13662 0.13739 0.13879 0.14029 0.14438 Alpha virt. eigenvalues -- 0.14528 0.14635 0.14919 0.15086 0.15315 Alpha virt. eigenvalues -- 0.15558 0.15795 0.15908 0.16317 0.16575 Alpha virt. eigenvalues -- 0.16663 0.16707 0.16882 0.17200 0.17333 Alpha virt. eigenvalues -- 0.17497 0.17901 0.18140 0.18193 0.18429 Alpha virt. eigenvalues -- 0.18442 0.18823 0.19078 0.19282 0.19422 Alpha virt. eigenvalues -- 0.19822 0.19930 0.20206 0.20394 0.20479 Alpha virt. eigenvalues -- 0.20815 0.20916 0.21430 0.21489 0.21733 Alpha virt. eigenvalues -- 0.22108 0.22295 0.22759 0.23029 0.23049 Alpha virt. eigenvalues -- 0.23391 0.23459 0.23826 0.24037 0.24203 Alpha virt. eigenvalues -- 0.24241 0.24710 0.24754 0.24837 0.25211 Alpha virt. eigenvalues -- 0.25318 0.25896 0.26075 0.26278 0.26377 Alpha virt. eigenvalues -- 0.26483 0.26652 0.26903 0.27071 0.27291 Alpha virt. eigenvalues -- 0.27350 0.27594 0.27935 0.28228 0.28273 Alpha virt. eigenvalues -- 0.28502 0.28671 0.28907 0.29067 0.29249 Alpha virt. eigenvalues -- 0.29656 0.29823 0.29884 0.30183 0.30685 Alpha virt. eigenvalues -- 0.30895 0.31025 0.31108 0.31428 0.31767 Alpha virt. eigenvalues -- 0.31928 0.32212 0.32704 0.32795 0.33083 Alpha virt. eigenvalues -- 0.33382 0.33886 0.34113 0.34256 0.34501 Alpha virt. eigenvalues -- 0.34957 0.35109 0.35346 0.35757 0.35940 Alpha virt. eigenvalues -- 0.36285 0.36776 0.36885 0.37297 0.37380 Alpha virt. eigenvalues -- 0.37548 0.38041 0.38113 0.38536 0.39072 Alpha virt. eigenvalues -- 0.39315 0.39615 0.39793 0.40091 0.40448 Alpha virt. eigenvalues -- 0.40649 0.40973 0.41172 0.41350 0.41838 Alpha virt. eigenvalues -- 0.42079 0.42221 0.42636 0.43032 0.43255 Alpha virt. eigenvalues -- 0.43496 0.43916 0.44248 0.44442 0.44840 Alpha virt. eigenvalues -- 0.45369 0.45421 0.45997 0.46384 0.46482 Alpha virt. eigenvalues -- 0.46767 0.46959 0.47214 0.47628 0.48129 Alpha virt. eigenvalues -- 0.48225 0.48337 0.49076 0.49243 0.49470 Alpha virt. eigenvalues -- 0.50353 0.50449 0.50552 0.50977 0.51582 Alpha virt. eigenvalues -- 0.51810 0.52264 0.52781 0.52974 0.53296 Alpha virt. eigenvalues -- 0.53786 0.54241 0.54415 0.54491 0.55019 Alpha virt. eigenvalues -- 0.55600 0.55766 0.56181 0.56384 0.56622 Alpha virt. eigenvalues -- 0.57228 0.57337 0.57458 0.58272 0.58798 Alpha virt. eigenvalues -- 0.59065 0.59147 0.59301 0.59487 0.59858 Alpha virt. eigenvalues -- 0.59968 0.60575 0.61088 0.61621 0.61749 Alpha virt. eigenvalues -- 0.62035 0.62160 0.62805 0.63231 0.63366 Alpha virt. eigenvalues -- 0.63685 0.64056 0.64114 0.64562 0.64963 Alpha virt. eigenvalues -- 0.65782 0.65857 0.66016 0.66380 0.66461 Alpha virt. eigenvalues -- 0.67048 0.67588 0.67700 0.68148 0.68410 Alpha virt. eigenvalues -- 0.68772 0.68977 0.69171 0.69641 0.70121 Alpha virt. eigenvalues -- 0.70232 0.70516 0.70947 0.71488 0.71660 Alpha virt. eigenvalues -- 0.71863 0.72280 0.72751 0.72933 0.73383 Alpha virt. eigenvalues -- 0.73898 0.74050 0.74190 0.74570 0.74774 Alpha virt. eigenvalues -- 0.75343 0.75454 0.76035 0.76105 0.76390 Alpha virt. eigenvalues -- 0.76931 0.77148 0.77450 0.77577 0.77751 Alpha virt. eigenvalues -- 0.78032 0.78369 0.79010 0.79108 0.79257 Alpha virt. eigenvalues -- 0.79506 0.80357 0.80578 0.80748 0.81276 Alpha virt. eigenvalues -- 0.81446 0.81509 0.81566 0.82204 0.82807 Alpha virt. eigenvalues -- 0.83374 0.83671 0.83967 0.84470 0.84641 Alpha virt. eigenvalues -- 0.84823 0.85408 0.85728 0.86102 0.86625 Alpha virt. eigenvalues -- 0.86904 0.87122 0.87815 0.88070 0.88394 Alpha virt. eigenvalues -- 0.88908 0.89079 0.89405 0.89659 0.90003 Alpha virt. eigenvalues -- 0.90221 0.90747 0.90872 0.91171 0.91440 Alpha virt. eigenvalues -- 0.91847 0.91965 0.92173 0.92569 0.92715 Alpha virt. eigenvalues -- 0.93149 0.93465 0.93982 0.94131 0.94330 Alpha virt. eigenvalues -- 0.94858 0.95578 0.96017 0.96138 0.96442 Alpha virt. eigenvalues -- 0.96640 0.96916 0.97618 0.97745 0.98124 Alpha virt. eigenvalues -- 0.98327 0.98863 0.98900 0.99737 1.00269 Alpha virt. eigenvalues -- 1.00753 1.01362 1.01621 1.01846 1.02008 Alpha virt. eigenvalues -- 1.02302 1.03090 1.03483 1.03511 1.04146 Alpha virt. eigenvalues -- 1.05002 1.05153 1.05682 1.06152 1.06742 Alpha virt. eigenvalues -- 1.07037 1.07520 1.07856 1.08577 1.08811 Alpha virt. eigenvalues -- 1.09152 1.09725 1.10434 1.10605 1.11188 Alpha virt. eigenvalues -- 1.11633 1.11970 1.12735 1.12882 1.13363 Alpha virt. eigenvalues -- 1.14129 1.14157 1.15251 1.15663 1.15982 Alpha virt. eigenvalues -- 1.16051 1.16900 1.17668 1.18146 1.18941 Alpha virt. eigenvalues -- 1.19280 1.19652 1.20121 1.20869 1.21166 Alpha virt. eigenvalues -- 1.21462 1.21557 1.21987 1.23122 1.23224 Alpha virt. eigenvalues -- 1.23426 1.23722 1.24473 1.24891 1.26287 Alpha virt. eigenvalues -- 1.26769 1.27375 1.27760 1.28068 1.28402 Alpha virt. eigenvalues -- 1.28920 1.29032 1.29369 1.29866 1.30655 Alpha virt. eigenvalues -- 1.31569 1.32005 1.32610 1.33530 1.33933 Alpha virt. eigenvalues -- 1.34089 1.34754 1.35138 1.35602 1.36658 Alpha virt. eigenvalues -- 1.36887 1.37754 1.37931 1.38530 1.39550 Alpha virt. eigenvalues -- 1.39949 1.40595 1.41793 1.42303 1.43101 Alpha virt. eigenvalues -- 1.43229 1.43258 1.43948 1.44194 1.44550 Alpha virt. eigenvalues -- 1.44860 1.45727 1.45863 1.46465 1.46614 Alpha virt. eigenvalues -- 1.47517 1.47962 1.48057 1.49080 1.49924 Alpha virt. eigenvalues -- 1.51079 1.52014 1.52461 1.53017 1.53297 Alpha virt. eigenvalues -- 1.54335 1.54533 1.55467 1.55588 1.55726 Alpha virt. eigenvalues -- 1.56931 1.57782 1.57993 1.58953 1.60391 Alpha virt. eigenvalues -- 1.60467 1.60865 1.61689 1.62025 1.62911 Alpha virt. eigenvalues -- 1.64308 1.64377 1.65791 1.66584 1.66839 Alpha virt. eigenvalues -- 1.67165 1.68453 1.69521 1.70072 1.71135 Alpha virt. eigenvalues -- 1.72017 1.73401 1.73742 1.74150 1.74729 Alpha virt. eigenvalues -- 1.75635 1.77092 1.77390 1.77906 1.78810 Alpha virt. eigenvalues -- 1.79279 1.79849 1.80635 1.80826 1.81802 Alpha virt. eigenvalues -- 1.83548 1.84612 1.84916 1.86343 1.86726 Alpha virt. eigenvalues -- 1.87900 1.88958 1.89508 1.90435 1.91424 Alpha virt. eigenvalues -- 1.92130 1.92353 1.92861 1.93837 1.95025 Alpha virt. eigenvalues -- 1.95689 1.96137 1.97531 1.98028 1.98374 Alpha virt. eigenvalues -- 1.99129 2.00912 2.01699 2.01760 2.02597 Alpha virt. eigenvalues -- 2.03912 2.04375 2.05223 2.05531 2.07465 Alpha virt. eigenvalues -- 2.07849 2.08705 2.09307 2.09717 2.10869 Alpha virt. eigenvalues -- 2.11818 2.12829 2.14197 2.15036 2.16698 Alpha virt. eigenvalues -- 2.17234 2.17577 2.19224 2.19758 2.20807 Alpha virt. eigenvalues -- 2.23026 2.24211 2.24990 2.26230 2.26881 Alpha virt. eigenvalues -- 2.27838 2.28963 2.30195 2.30891 2.31271 Alpha virt. eigenvalues -- 2.33627 2.34644 2.35364 2.36431 2.36674 Alpha virt. eigenvalues -- 2.38413 2.39217 2.39986 2.41340 2.42910 Alpha virt. eigenvalues -- 2.43452 2.45004 2.46983 2.47472 2.47941 Alpha virt. eigenvalues -- 2.49214 2.49630 2.50302 2.50834 2.52912 Alpha virt. eigenvalues -- 2.53511 2.54324 2.56361 2.57101 2.57491 Alpha virt. eigenvalues -- 2.58366 2.59455 2.59898 2.62359 2.63727 Alpha virt. eigenvalues -- 2.64491 2.65254 2.67311 2.67868 2.68116 Alpha virt. eigenvalues -- 2.70468 2.72187 2.74271 2.75753 2.77132 Alpha virt. eigenvalues -- 2.79103 2.79524 2.80797 2.81469 2.83989 Alpha virt. eigenvalues -- 2.84785 2.85649 2.87943 2.88350 2.89245 Alpha virt. eigenvalues -- 2.90300 2.90775 2.91329 2.91622 2.91771 Alpha virt. eigenvalues -- 2.92377 2.94716 2.94946 2.95922 2.96248 Alpha virt. eigenvalues -- 2.96751 2.97463 2.98297 2.99577 3.01045 Alpha virt. eigenvalues -- 3.01425 3.03588 3.04064 3.04838 3.05943 Alpha virt. eigenvalues -- 3.08042 3.08726 3.10532 3.10858 3.10926 Alpha virt. eigenvalues -- 3.13610 3.13771 3.14928 3.15075 3.16234 Alpha virt. eigenvalues -- 3.16447 3.16852 3.17530 3.19191 3.19638 Alpha virt. eigenvalues -- 3.20219 3.20830 3.22735 3.23844 3.24323 Alpha virt. eigenvalues -- 3.24824 3.25022 3.26153 3.27391 3.28180 Alpha virt. eigenvalues -- 3.29063 3.30126 3.31580 3.32357 3.32944 Alpha virt. eigenvalues -- 3.33715 3.34222 3.34529 3.35676 3.35753 Alpha virt. eigenvalues -- 3.36970 3.37465 3.38547 3.38789 3.39612 Alpha virt. eigenvalues -- 3.40645 3.41028 3.41233 3.41730 3.42488 Alpha virt. eigenvalues -- 3.42709 3.43852 3.44246 3.45101 3.45218 Alpha virt. eigenvalues -- 3.46122 3.46403 3.46747 3.47309 3.47804 Alpha virt. eigenvalues -- 3.48601 3.49439 3.49689 3.50088 3.50677 Alpha virt. eigenvalues -- 3.51130 3.51620 3.51710 3.52587 3.53380 Alpha virt. eigenvalues -- 3.54455 3.55350 3.56680 3.56820 3.57637 Alpha virt. eigenvalues -- 3.58794 3.59266 3.59855 3.60293 3.60915 Alpha virt. eigenvalues -- 3.61005 3.61446 3.61913 3.62086 3.63460 Alpha virt. eigenvalues -- 3.63868 3.64356 3.65142 3.65443 3.66688 Alpha virt. eigenvalues -- 3.66841 3.67540 3.67705 3.68062 3.68554 Alpha virt. eigenvalues -- 3.68785 3.69826 3.70040 3.70706 3.71257 Alpha virt. eigenvalues -- 3.72075 3.72302 3.73238 3.73932 3.74903 Alpha virt. eigenvalues -- 3.75834 3.75991 3.76180 3.77897 3.78201 Alpha virt. eigenvalues -- 3.78451 3.79423 3.80187 3.80526 3.81931 Alpha virt. eigenvalues -- 3.83771 3.84382 3.85206 3.85277 3.85920 Alpha virt. eigenvalues -- 3.86085 3.87369 3.87977 3.89128 3.89889 Alpha virt. eigenvalues -- 3.90955 3.91540 3.92476 3.93140 3.93806 Alpha virt. eigenvalues -- 3.95327 3.96658 3.98088 3.99351 3.99884 Alpha virt. eigenvalues -- 4.00216 4.01526 4.01940 4.02819 4.04864 Alpha virt. eigenvalues -- 4.05628 4.06869 4.07498 4.08646 4.09014 Alpha virt. eigenvalues -- 4.09099 4.10478 4.10879 4.12036 4.13738 Alpha virt. eigenvalues -- 4.14721 4.15345 4.16851 4.17962 4.18542 Alpha virt. eigenvalues -- 4.19810 4.20681 4.22470 4.23386 4.25722 Alpha virt. eigenvalues -- 4.26386 4.27819 4.28118 4.31413 4.33432 Alpha virt. eigenvalues -- 4.40322 4.40858 4.42448 4.44956 4.53116 Alpha virt. eigenvalues -- 4.53646 4.54720 4.57463 4.58623 4.59039 Alpha virt. eigenvalues -- 4.66301 4.69490 4.70577 4.78597 4.81172 Alpha virt. eigenvalues -- 4.82751 4.82990 4.84182 4.85555 4.88343 Alpha virt. eigenvalues -- 4.89010 4.96492 5.02187 5.04031 5.04461 Alpha virt. eigenvalues -- 5.05331 5.08268 5.09163 5.09494 5.12131 Alpha virt. eigenvalues -- 5.13049 5.14998 5.15470 5.20049 5.21038 Alpha virt. eigenvalues -- 5.24378 5.27636 5.28347 5.30382 5.31164 Alpha virt. eigenvalues -- 5.34818 5.36616 5.41539 5.43714 5.47852 Alpha virt. eigenvalues -- 5.56158 5.56380 5.59935 5.67546 5.69848 Alpha virt. eigenvalues -- 5.76606 5.81231 5.96485 5.97684 6.37459 Alpha virt. eigenvalues -- 6.47503 6.52693 6.64958 6.78423 6.88952 Alpha virt. eigenvalues -- 7.01945 7.11913 7.21731 7.28476 7.51584 Alpha virt. eigenvalues -- 8.20342 8.27152 8.28832 8.29445 8.30729 Alpha virt. eigenvalues -- 8.31967 8.34038 8.34982 8.36734 8.40140 Alpha virt. eigenvalues -- 8.41310 8.44406 8.44714 8.45022 8.45461 Alpha virt. eigenvalues -- 8.50008 8.50929 8.52060 8.53225 8.53589 Alpha virt. eigenvalues -- 8.54837 8.55338 8.55586 8.56767 8.58234 Alpha virt. eigenvalues -- 8.58291 8.58959 8.60975 8.61143 8.62582 Alpha virt. eigenvalues -- 8.64340 8.68083 8.69088 8.72091 8.73687 Alpha virt. eigenvalues -- 8.74239 8.75355 8.77721 8.77986 8.79224 Alpha virt. eigenvalues -- 8.79656 8.80943 8.81346 8.82056 8.83192 Alpha virt. eigenvalues -- 8.85266 8.86423 8.91057 8.92082 8.96090 Alpha virt. eigenvalues -- 8.97394 9.00150 9.09317 9.18811 9.19807 Alpha virt. eigenvalues -- 9.21740 9.27862 9.28734 9.53584 9.58468 Alpha virt. eigenvalues -- 9.78020 9.80587 17.41498 17.83535 17.92175 Alpha virt. eigenvalues -- 23.78602 23.80851 23.94748 24.01000 24.05750 Alpha virt. eigenvalues -- 24.08193 24.09581 24.10123 24.11654 24.13421 Alpha virt. eigenvalues -- 24.14621 24.14951 24.16729 24.18834 24.22791 Alpha virt. eigenvalues -- 24.24318 24.25209 24.26674 24.28349 24.32432 Alpha virt. eigenvalues -- 24.32821 24.36318 35.68748 35.71228 35.81148 Alpha virt. eigenvalues -- 35.85568 35.95565 50.26021 66.95444 67.00813 Alpha virt. eigenvalues -- 189.55298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.305097 -0.006060 0.000022 -0.005797 -0.066935 -0.077895 2 F -0.006060 9.229830 -0.001250 -0.003406 -0.009239 0.000327 3 F 0.000022 -0.001250 9.362228 0.000015 -0.000001 -0.000002 4 O -0.005797 -0.003406 0.000015 8.452644 -0.031032 0.007658 5 N -0.066935 -0.009239 -0.000001 -0.031032 6.871185 0.001362 6 N -0.077895 0.000327 -0.000002 0.007658 0.001362 7.204633 7 N -0.016119 0.000977 -0.000006 0.054096 0.082117 0.002707 8 N -0.001353 0.001061 0.000132 -0.003255 0.100629 -0.000184 9 N 0.000064 0.000000 0.000000 -0.000000 -0.000000 0.000032 10 C -0.650287 -0.101572 0.000213 0.364914 -0.085417 -0.149834 11 C 0.461317 -0.101030 0.000647 -0.212544 -0.140679 -0.287841 12 C 1.048292 0.067122 0.002257 -0.083793 -0.960134 0.103395 13 C -0.226102 -0.039143 0.009046 -0.044698 0.132341 0.018916 14 C -0.116461 0.012444 -0.000506 0.088741 -0.023619 0.027129 15 C -2.266501 0.019696 0.000066 0.008439 -0.054969 0.025989 16 C -0.134036 0.279742 -0.025899 0.048613 0.198507 0.016549 17 C -0.068313 -0.004611 -0.082212 -0.142187 0.279753 0.017608 18 C 2.677013 0.003473 -0.000001 -0.075733 -0.028322 0.147499 19 C -0.019594 -0.054462 -0.155715 0.018898 0.047422 0.003831 20 C 0.011270 -0.005242 -0.135915 0.046344 -0.037784 0.001084 21 C 0.013984 -0.019320 -0.001468 -0.032330 0.220600 0.010481 22 C -2.926479 -0.004362 -0.000001 0.019887 0.010104 0.039093 23 C -0.014362 0.042907 0.373565 0.013930 0.070749 -0.000291 24 C 0.330761 0.000186 -0.000000 -0.019017 0.000682 -0.207965 25 C -0.000329 -0.002832 -0.000054 0.035595 -0.137683 0.000188 26 C -0.283015 0.000016 -0.000000 -0.002526 -0.000517 0.000023 27 C 0.279527 0.000002 -0.000000 0.003656 0.003320 0.155424 28 C 0.018152 0.000002 0.000000 -0.000637 -0.000002 0.001194 29 C -0.014002 -0.000007 -0.000000 0.007124 0.001197 0.046303 30 C -0.049558 0.000000 -0.000000 0.000637 0.000269 0.025957 31 C -0.014626 -0.000000 -0.000000 0.000124 0.000033 -0.000245 32 H -0.216722 0.025388 -0.000029 -0.008821 -0.023657 0.021581 33 H -0.080358 0.002764 0.000016 0.026081 0.036709 -0.039665 34 H -0.088345 -0.031541 -0.000296 0.017671 0.083886 0.006487 35 H 0.010507 -0.000565 0.000067 -0.016818 -0.001902 -0.020440 36 H -0.015265 0.001506 -0.001170 0.010827 0.010874 0.008241 37 H -0.008293 -0.000998 -0.000002 0.004508 -0.001432 0.012964 38 H 0.003890 -0.000026 0.000105 0.059535 -0.000791 -0.004561 39 H -0.003361 -0.001109 -0.005006 0.025987 -0.002936 0.004098 40 H 0.002072 -0.020325 -0.015487 0.000111 -0.003566 -0.000054 41 H 0.000311 0.000632 -0.014241 -0.000277 -0.002996 -0.000052 42 H 0.001081 0.007631 -0.000005 -0.001193 -0.078442 0.000515 43 H -0.215962 -0.000105 -0.000000 -0.000303 -0.000561 0.009971 44 H -0.000056 -0.000073 -0.000030 0.001841 0.037810 -0.000109 45 H 0.018211 0.000002 -0.000000 0.000206 -0.000058 0.005359 46 H -0.009555 0.000000 -0.000000 0.004293 -0.000909 0.013878 47 H 0.000056 -0.000000 0.000000 -0.000008 0.000003 -0.000144 48 H 0.001449 -0.000000 0.000000 -0.000090 0.000006 -0.000620 7 8 9 10 11 12 1 S -0.016119 -0.001353 0.000064 -0.650287 0.461317 1.048292 2 F 0.000977 0.001061 0.000000 -0.101572 -0.101030 0.067122 3 F -0.000006 0.000132 0.000000 0.000213 0.000647 0.002257 4 O 0.054096 -0.003255 -0.000000 0.364914 -0.212544 -0.083793 5 N 0.082117 0.100629 -0.000000 -0.085417 -0.140679 -0.960134 6 N 0.002707 -0.000184 0.000032 -0.149834 -0.287841 0.103395 7 N 7.292209 -0.026581 -0.000000 -0.148469 -0.142070 -0.455270 8 N -0.026581 6.989168 0.000000 0.007058 0.005958 0.026569 9 N -0.000000 0.000000 7.047961 -0.000012 0.000027 0.000001 10 C -0.148469 0.007058 -0.000012 15.711209 -1.806813 -3.789809 11 C -0.142070 0.005958 0.000027 -1.806813 9.441317 0.763972 12 C -0.455270 0.026569 0.000001 -3.789809 0.763972 16.408919 13 C 0.183509 -0.018365 -0.000001 2.530551 -1.764960 -2.644475 14 C -0.027841 0.001039 0.000000 0.096613 -0.635292 -0.136497 15 C -0.032818 0.004042 0.000011 -1.996629 0.938219 0.175387 16 C 0.120538 0.011231 -0.000000 -0.614101 -0.785511 -0.930491 17 C 0.205667 0.010285 0.000000 -1.398149 -0.187819 -2.199170 18 C -0.026754 -0.001128 -0.002337 -0.873664 0.538180 0.632603 19 C 0.002561 -0.002068 0.000000 -1.047640 0.159334 -0.040096 20 C -0.001221 0.005301 0.000000 -0.179593 0.440332 0.346931 21 C -0.044192 0.088634 -0.000000 -0.123542 -0.050241 -0.477082 22 C 0.021415 0.000458 0.000041 0.578482 -0.576197 -0.604122 23 C 0.050982 -0.000753 -0.000000 -0.641293 -0.237632 -0.476283 24 C -0.006273 -0.000059 0.042983 -0.095125 0.084747 0.005744 25 C 0.372859 0.250901 -0.000000 0.044971 0.002100 -0.205172 26 C 0.000099 -0.000013 0.000658 -0.034025 -0.034890 0.010996 27 C 0.001187 -0.000067 -0.012074 0.027783 -0.028191 0.038907 28 C -0.000404 -0.000003 -0.036347 -0.008417 -0.001396 0.005369 29 C 0.002883 0.000007 -0.007949 0.087569 -0.030492 -0.044985 30 C 0.000468 -0.000001 0.705960 0.017630 -0.018266 -0.005684 31 C 0.000073 0.000000 -0.421129 0.004620 -0.006899 -0.001936 32 H 0.009068 0.001221 0.000000 -0.583650 0.358173 0.160535 33 H 0.026745 0.013100 0.000001 0.275924 -0.048514 -0.105612 34 H 0.029372 -0.013244 0.000000 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-0.000000 -0.000000 3 F -0.000000 -0.000030 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000303 0.001841 0.000206 0.004293 -0.000008 -0.000090 5 N -0.000561 0.037810 -0.000058 -0.000909 0.000003 0.000006 6 N 0.009971 -0.000109 0.005359 0.013878 -0.000144 -0.000620 7 N 0.000014 -0.068451 0.000053 -0.002115 -0.000005 0.000013 8 N -0.000006 -0.024909 -0.000001 -0.000051 0.000000 0.000001 9 N -0.000019 -0.000000 -0.000119 -0.000731 -0.003505 -0.002630 10 C 0.015736 0.017763 -0.005382 0.034743 0.000201 -0.002438 11 C -0.005871 0.001321 -0.002810 -0.011563 0.000160 0.000538 12 C -0.019717 -0.013012 0.005839 -0.016454 -0.000252 0.001017 13 C 0.007239 0.003534 -0.000877 0.009437 0.000033 -0.000427 14 C -0.007563 0.000548 0.000282 0.001221 0.000032 0.000445 15 C -0.005224 0.000663 -0.015854 -0.063865 0.002100 0.008548 16 C 0.002291 0.001382 -0.000043 -0.000626 0.000004 -0.000005 17 C 0.000462 0.001040 -0.000158 -0.001193 -0.000000 -0.000046 18 C -0.198877 -0.000605 0.001952 -0.019565 -0.001207 -0.001862 19 C -0.000054 0.002139 0.000023 -0.000239 -0.000000 0.000006 20 C -0.000008 -0.001847 -0.000010 -0.001145 -0.000000 0.000026 21 C -0.000839 -0.038548 0.000106 -0.000617 -0.000004 0.000013 22 C 0.574228 -0.000018 -0.037977 0.012365 0.009649 -0.002451 23 C 0.000055 -0.001009 -0.000003 -0.000068 0.000000 -0.000002 24 C -0.065506 0.000077 -0.099538 -0.196665 0.044232 0.046608 25 C 0.000096 0.435426 0.000009 0.000254 0.000000 -0.000018 26 C 0.090838 -0.000055 0.404821 0.011863 -0.014931 -0.005897 27 C -0.020792 -0.000120 0.013179 0.408271 -0.006445 -0.023803 28 C -0.037383 0.000011 0.065899 -0.027595 0.358026 0.040018 29 C 0.015227 0.000065 -0.022700 0.174788 0.023230 0.350059 30 C 0.015665 0.000009 -0.002037 0.011931 -0.035547 -0.027862 31 C 0.002579 0.000001 0.024444 0.040755 -0.063211 -0.068800 32 H 0.009673 -0.000108 -0.000455 -0.001521 0.000013 -0.000004 33 H -0.005142 -0.003993 -0.000732 -0.002864 0.000039 -0.000023 34 H 0.005283 0.003447 -0.000694 0.000136 0.000026 0.000005 35 H -0.000155 -0.000032 0.000022 -0.006902 -0.000008 0.000331 36 H -0.000142 -0.000014 -0.000028 0.000140 0.000001 -0.000016 37 H -0.001251 0.000025 0.000556 0.001918 -0.000018 -0.000024 38 H -0.000257 -0.006307 0.000097 -0.007077 -0.000013 0.000314 39 H 0.000057 -0.000539 -0.000005 0.001050 0.000000 -0.000044 40 H -0.000004 0.000004 0.000000 0.000003 -0.000000 0.000000 41 H 0.000002 0.000157 -0.000000 -0.000031 0.000000 0.000001 42 H -0.000130 0.000325 0.000016 -0.000024 -0.000001 0.000000 43 H 0.877174 0.000004 -0.045061 0.000052 0.002168 -0.000460 44 H 0.000004 0.669339 -0.000001 0.000093 0.000000 -0.000004 45 H -0.045061 -0.000001 0.714362 -0.001352 -0.017152 0.002109 46 H 0.000052 0.000093 -0.001352 0.719165 0.002006 -0.020252 47 H 0.002168 0.000000 -0.017152 0.002006 0.642462 -0.000894 48 H -0.000460 -0.000004 0.002109 -0.020252 -0.000894 0.640455 Mulliken charges: 1 1 S -0.587338 2 F -0.288431 3 F -0.309084 4 O -0.637908 5 N 0.504024 6 N -0.150573 7 N -0.479486 8 N -0.432595 9 N -0.310888 10 C 0.547645 11 C 0.087970 12 C -0.442526 13 C 0.363630 14 C -0.456692 15 C 1.178328 16 C 0.140717 17 C 0.049322 18 C -0.070914 19 C -0.023547 20 C -0.326119 21 C 0.346391 22 C 0.481665 23 C -0.357923 24 C 1.073134 25 C 0.272259 26 C -0.291120 27 C -0.048378 28 C -0.513473 29 C -0.591232 30 C 1.003649 31 C -0.806475 32 H 0.052781 33 H 0.137284 34 H 0.069912 35 H 0.053491 36 H 0.026027 37 H 0.039498 38 H 0.517286 39 H 0.024414 40 H 0.063271 41 H 0.061459 42 H -0.020563 43 H 0.002579 44 H -0.017186 45 H -0.004503 46 H -0.055388 47 H 0.058903 48 H 0.066708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.587338 2 F -0.288431 3 F -0.309084 4 O -0.120622 5 N 0.504024 6 N -0.150573 7 N -0.479486 8 N -0.432595 9 N -0.310888 10 C 0.547645 11 C 0.140751 12 C -0.235331 13 C 0.363630 14 C -0.337677 15 C 1.178328 16 C 0.140717 17 C 0.073736 18 C -0.070914 19 C 0.039724 20 C -0.264660 21 C 0.325828 22 C 0.484243 23 C -0.357923 24 C 1.073134 25 C 0.255072 26 C -0.295624 27 C -0.103766 28 C -0.454569 29 C -0.524523 30 C 1.003649 31 C -0.806475 Electronic spatial extent (au): = 17429.7400 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2868 Y= -3.4947 Z= 5.3445 Tot= 8.2902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.9253 YY= -193.9931 ZZ= -168.7784 XY= -5.4572 XZ= 26.2490 YZ= -6.3868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.3597 YY= 13.5725 ZZ= 38.7872 XY= -5.4572 XZ= 26.2490 YZ= -6.3868 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -622.9791 YYY= 4.0590 ZZZ= -34.3519 XYY= 13.1975 XXY= -144.3627 XXZ= 236.4458 XZZ= -29.0072 YZZ= 14.3886 YYZ= -36.3673 XYZ= 26.3997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26530.6415 YYYY= -3097.2476 ZZZZ= -1979.7009 XXXY= -772.2638 XXXZ= 1683.0003 YYYX= 364.9658 YYYZ= 25.2475 ZZZX= 54.0917 ZZZY= 142.0409 XXYY= -4012.0094 XXZZ= -3481.6651 YYZZ= 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[X(C22H17F2N5O1S1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 1 days 3 hours 56 minutes 54.9 seconds. Elapsed time: 0 days 6 hours 59 minutes 37.5 seconds. File lengths (MBytes): RWF= 5041 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 4 01:47:49 2023.