Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-33086.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= 33088. 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 24-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=5000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_methanol_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent= methanol) ---------------------------------------------------------------------- 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=3,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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; --------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_methanol_UV --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74664 -1.56455 2.59985 F -3.55752 -0.95495 1.73006 F -6.92328 -0.95717 -1.51251 O -0.78278 0.32283 -1.21038 N -2.1903 1.98595 0.8154 N 1.56514 -1.04141 0.2338 N -1.98245 2.72921 -0.29249 N -3.80608 3.4547 0.81081 N 8.66679 0.76138 -1.74556 C -1.50395 -0.18164 -0.11338 C -0.86305 -1.54307 0.27277 C -1.3808 0.814 1.05956 C -2.96859 -0.39412 -0.48705 C -0.77448 -2.4708 -0.93562 C 0.49339 -1.36106 0.8871 C -3.9296 -0.77299 0.44307 C -3.4072 -0.21352 -1.79596 C 2.65829 -0.93264 1.06206 C -5.26055 -0.96889 0.13398 C -4.73396 -0.39961 -2.15941 C -3.2861 2.4217 1.44938 C 2.39896 -1.17984 2.3829 C -5.63717 -0.7745 -1.18277 C 3.95567 -0.57292 0.48065 C -2.97646 3.59702 -0.24734 C 5.12097 -0.5291 1.2537 C 4.03676 -0.26499 -0.88134 C 6.333 -0.1856 0.68756 C 5.24409 0.07914 -1.45917 C 6.40092 0.12102 -0.67575 C 7.6509 0.47446 -1.26573 H -1.51643 -1.98472 1.0258 H -0.33844 1.11572 1.14499 H -1.70506 0.3771 1.99884 H -0.10139 -2.04778 -1.67693 H -1.75611 -2.60714 -1.38621 H -0.39386 -3.44449 -0.63266 H -1.02662 1.25899 -1.30082 H -2.67943 0.07421 -2.53969 H -5.97177 -1.25844 0.89182 H -5.06694 -0.25864 -3.17665 H -3.65357 1.96809 2.35458 H 3.07366 -1.15854 3.22117 H -3.09844 4.35634 -1.00141 H 5.08615 -0.76963 2.30665 H 3.13692 -0.29898 -1.47686 H 7.2279 -0.15541 1.2918 H 5.29785 0.31612 -2.51185 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564554 2.599851 2 9 0 -3.557524 -0.954949 1.730063 3 9 0 -6.923277 -0.957165 -1.512508 4 8 0 -0.782778 0.322826 -1.210378 5 7 0 -2.190305 1.985954 0.815396 6 7 0 1.565140 -1.041409 0.233800 7 7 0 -1.982447 2.729210 -0.292491 8 7 0 -3.806082 3.454700 0.810805 9 7 0 8.666788 0.761375 -1.745559 10 6 0 -1.503946 -0.181644 -0.113380 11 6 0 -0.863045 -1.543068 0.272767 12 6 0 -1.380798 0.813997 1.059562 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774476 -2.470804 -0.935616 15 6 0 0.493389 -1.361061 0.887104 16 6 0 -3.929601 -0.772986 0.443074 17 6 0 -3.407204 -0.213524 -1.795958 18 6 0 2.658290 -0.932644 1.062057 19 6 0 -5.260553 -0.968894 0.133984 20 6 0 -4.733958 -0.399614 -2.159412 21 6 0 -3.286102 2.421703 1.449379 22 6 0 2.398956 -1.179844 2.382903 23 6 0 -5.637165 -0.774503 -1.182766 24 6 0 3.955669 -0.572924 0.480652 25 6 0 -2.976462 3.597024 -0.247338 26 6 0 5.120974 -0.529098 1.253704 27 6 0 4.036756 -0.264990 -0.881337 28 6 0 6.332998 -0.185596 0.687555 29 6 0 5.244086 0.079136 -1.459174 30 6 0 6.400915 0.121017 -0.675746 31 6 0 7.650899 0.474457 -1.265734 32 1 0 -1.516427 -1.984722 1.025797 33 1 0 -0.338444 1.115720 1.144988 34 1 0 -1.705062 0.377096 1.998841 35 1 0 -0.101385 -2.047775 -1.676930 36 1 0 -1.756114 -2.607135 -1.386212 37 1 0 -0.393856 -3.444492 -0.632656 38 1 0 -1.026621 1.258987 -1.300821 39 1 0 -2.679428 0.074213 -2.539689 40 1 0 -5.971774 -1.258441 0.891824 41 1 0 -5.066944 -0.258639 -3.176647 42 1 0 -3.653568 1.968094 2.354578 43 1 0 3.073663 -1.158541 3.221174 44 1 0 -3.098443 4.356335 -1.001410 45 1 0 5.086150 -0.769626 2.306649 46 1 0 3.136916 -0.298975 -1.476861 47 1 0 7.227903 -0.155406 1.291797 48 1 0 5.297845 0.316123 -2.511846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723990 4.673603 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941256 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666597 3.075631 4.858657 7 N 5.852346 4.488276 6.284075 2.841198 1.350203 8 N 7.008627 4.511299 5.880412 4.799394 2.183568 9 N 9.328522 12.824177 15.686230 9.474864 11.222057 10 C 3.786712 2.865914 5.650499 1.406406 2.456053 11 C 2.829639 3.119265 6.344833 2.384895 3.809207 12 C 3.543441 2.883900 6.361732 2.398229 1.445130 13 C 4.970088 2.361562 4.124094 2.411426 2.822563 14 C 3.954061 4.141137 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977164 4.290672 16 C 5.210131 1.351996 3.580547 3.719839 3.282609 17 C 6.197000 3.606263 3.605013 2.741931 3.624599 18 C 2.533483 6.251646 9.921462 4.310582 5.664621 19 C 6.520862 2.334089 2.340027 4.850394 4.315307 20 C 7.351503 4.101269 2.349993 4.127276 4.583731 21 C 5.785915 3.399152 5.780879 4.212627 1.338874 22 C 1.710329 5.996368 10.105832 5.029226 5.791431 23 C 7.462258 3.583579 1.340216 4.976943 4.847022 24 C 3.971426 7.625945 11.066698 5.110267 6.665801 25 C 6.972076 4.996820 6.157811 4.057101 2.083985 26 C 4.692452 8.701988 12.365240 6.453818 7.744185 27 C 4.963106 8.060307 10.999991 4.866385 6.835345 28 C 6.063483 9.975026 13.459733 7.382067 8.796514 29 C 6.277296 9.418540 12.211531 6.036918 8.004986 30 C 6.748448 10.301268 13.393907 7.206386 8.916869 31 C 8.171239 11.689600 14.646400 8.435222 10.171776 32 H 2.788485 2.392175 6.060767 3.295982 4.032945 33 H 3.236958 3.872010 7.397240 2.524651 2.072517 34 H 3.184658 2.297434 6.429587 3.339557 2.055341 35 H 4.386741 4.974612 6.910476 2.510322 5.181336 36 H 4.820730 3.960551 5.425673 3.092406 5.111953 37 H 3.909475 4.667875 7.042320 3.831150 5.900324 38 H 5.131478 4.526946 6.302911 0.971616 2.522105 39 H 6.390489 4.478952 4.486546 2.329411 3.892376 40 H 6.938884 2.573588 2.603255 5.817675 4.983116 41 H 8.298859 5.180637 2.589067 4.749568 5.408295 42 H 5.648147 2.990556 5.848290 4.863872 2.123803 43 H 2.442527 6.799816 11.062871 6.058485 6.586727 44 H 7.925317 5.990112 6.566876 4.655660 3.121571 45 H 4.421453 8.664866 12.603470 6.928726 7.922364 46 H 4.892311 7.451858 10.081764 3.977644 6.233348 47 H 6.760437 10.823899 14.448628 8.405986 9.670317 48 H 7.097879 9.900857 12.327845 6.218347 8.362492 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589552 10.926573 13.013896 0.000000 10 C 3.206091 2.955354 4.401925 10.343941 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578123 2.420345 3.594050 10.431944 1.543457 13 C 4.636085 3.281088 4.147200 11.760143 1.526418 14 C 2.980689 5.377076 6.881295 10.012016 2.539380 15 C 1.295235 4.924584 6.456224 8.845343 2.526131 16 C 5.505272 4.074045 4.245446 12.876855 2.557954 17 C 5.434107 3.598615 4.517763 12.113391 2.540566 18 C 1.375797 6.064686 7.816650 6.845031 4.389745 19 C 6.826808 4.960225 4.705503 14.159708 3.846173 20 C 6.768899 4.565714 4.953673 13.457309 3.829717 21 C 6.083200 2.197314 1.321075 12.483425 3.520754 22 C 2.309341 6.452529 7.902720 7.752306 4.739248 23 C 7.345141 5.140580 5.021290 14.397178 4.310286 24 C 2.448478 6.838352 8.750745 5.378756 5.505758 25 C 6.509432 1.320305 1.352107 12.076872 4.057657 26 C 3.734518 7.966548 9.785660 4.820134 6.773419 27 C 2.820504 6.748539 8.843616 4.820529 5.594290 28 C 4.865263 8.865845 10.773481 3.501910 7.877766 29 C 4.201955 7.785038 9.922337 3.501765 6.885863 30 C 5.056009 8.788078 10.840021 2.586260 7.930617 31 C 6.448482 9.941452 12.018996 1.159562 9.250382 32 H 3.318607 4.916931 5.905595 10.905014 2.132832 33 H 3.017797 2.715224 4.196072 9.464408 2.150590 34 H 3.977656 3.295388 3.911184 11.033743 2.194109 35 H 2.727814 5.317391 7.084549 9.207437 2.809682 36 H 4.013311 5.451975 6.765730 10.959602 2.750763 37 H 3.219195 6.383880 7.831074 10.051027 3.485416 38 H 3.790001 2.022842 4.123775 9.716357 1.926985 39 H 5.191648 3.547491 4.891099 11.394712 2.708172 40 H 7.568697 5.763566 5.187532 15.010761 4.704404 41 H 7.498561 5.172980 5.592712 13.845715 4.699414 42 H 6.386683 3.221633 2.148603 13.040647 3.915746 43 H 3.348696 7.281806 8.626863 7.722536 5.747006 44 H 7.239502 2.096556 2.144253 12.324697 4.891244 45 H 4.094885 8.304363 9.957624 5.620082 7.044972 46 H 2.438862 6.064694 8.217586 5.637023 4.838434 47 H 5.828486 9.780671 11.619511 3.483735 8.844230 48 H 4.828514 7.984433 10.186862 3.483565 7.229438 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839034 4.483953 17 C 3.538369 3.649125 1.392204 3.573060 4.871374 18 C 3.659972 4.400567 5.861015 4.259168 2.213808 19 C 4.437005 4.368969 2.443186 4.850223 5.816256 20 C 4.712425 4.803991 2.431738 4.633034 6.126238 21 C 4.793228 2.523264 3.432122 5.994422 5.376803 22 C 3.901955 4.473609 6.137143 4.769677 2.429288 23 C 5.049900 5.066362 2.783885 5.155993 6.497084 24 C 4.919797 5.544057 6.993836 5.289805 3.574038 25 C 5.581898 3.464011 3.998347 6.491610 6.157064 26 C 6.148077 6.641885 8.275835 6.581768 4.716047 27 C 5.193601 5.855014 7.017618 5.293063 4.109039 28 C 7.334699 7.787183 9.377775 7.640226 5.960081 29 C 6.551963 7.125527 8.283537 6.557392 5.490748 30 C 7.512255 8.002910 9.385550 7.633564 6.287918 31 C 8.883954 9.332408 10.683364 8.931432 7.696349 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443956 4.169196 2.625432 34 H 2.715760 1.085484 2.893258 4.193753 3.015018 35 H 2.153178 4.161133 3.517274 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088451 2.727189 38 H 3.217833 2.427934 2.676980 3.756101 3.736589 39 H 3.718165 3.897221 2.125151 3.560759 4.885662 40 H 5.153965 5.039861 3.415769 5.641034 6.465979 41 H 5.587574 5.716965 3.413997 5.323643 6.974719 42 H 4.944615 2.859106 3.758209 6.230438 5.516702 43 H 4.933420 5.329699 7.130503 5.814560 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011160 45 H 6.334652 6.773810 8.533731 6.910371 4.843383 46 H 4.539675 5.299235 6.185947 4.506526 3.701971 47 H 8.272090 8.666222 10.353246 8.623254 6.853544 48 H 7.011935 7.589935 8.540383 6.864732 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743560 0.000000 19 C 1.380344 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410686 4.182260 6.836480 4.138220 4.804112 22 C 6.631674 7.218597 1.368574 7.985626 8.492340 23 C 2.357781 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715181 1.466500 9.231236 9.083479 25 C 4.525719 4.135703 7.347301 5.119579 4.766333 26 C 9.090078 9.062552 2.502876 10.450995 10.430044 27 C 8.091660 7.500115 2.474411 9.379036 8.864368 28 C 10.282302 10.051873 3.768529 11.633160 11.429284 29 C 9.407507 8.662788 3.750553 10.676327 10.014035 30 C 10.429313 9.877550 4.258803 11.740247 11.245342 31 C 11.772176 11.092164 5.685481 13.067060 12.447785 32 H 2.762477 3.830729 4.305397 3.980668 4.796940 33 H 4.117803 4.453464 3.630852 5.440120 5.704020 34 H 2.948164 4.200788 4.651002 4.234489 5.202745 35 H 4.557932 3.782471 4.044919 5.573187 4.940643 36 H 3.381484 2.936556 5.318355 4.156431 3.786627 37 H 4.560223 4.568664 4.300817 5.513716 5.517133 38 H 3.949351 2.842644 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859151 8.637889 1.078886 3.402912 41 H 3.828901 2.159415 8.837428 3.391493 1.079593 42 H 3.353142 4.695434 7.065723 4.017379 5.210508 43 H 7.544017 8.250231 2.210283 8.889649 9.512393 44 H 5.393264 4.648683 8.085244 5.858490 5.160904 45 H 9.206340 9.448688 2.733146 10.574235 10.794310 46 H 7.338017 6.552452 2.660211 8.576777 7.901054 47 H 11.206767 11.074435 4.640931 12.568366 12.452172 48 H 9.750050 8.750480 4.615133 10.960450 10.063477 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761451 8.800996 0.000000 24 C 7.896168 2.531850 9.738073 0.000000 25 C 2.087128 7.657137 5.202366 8.122369 0.000000 26 C 8.912039 3.017937 11.033321 1.399095 9.211215 27 C 8.140934 3.764918 9.692018 1.398718 8.031334 28 C 9.995272 4.397661 12.129704 2.417545 10.091991 29 C 9.311896 4.943819 10.918183 2.418290 9.023386 30 C 10.180747 5.202235 12.081986 2.792497 10.010063 31 C 11.435978 6.605465 13.346888 4.219194 11.123325 32 H 4.767363 4.221349 4.829375 5.677516 5.908338 33 H 3.238353 3.780927 6.088335 4.661788 3.880023 34 H 2.642350 4.406192 5.187508 5.937281 4.126707 35 H 6.316048 4.846365 5.701779 4.825975 6.494117 36 H 5.972491 5.788609 4.296800 6.344104 6.424786 37 H 6.863833 4.692763 5.909632 5.329515 7.510078 38 H 3.744431 5.590375 5.040450 5.599353 3.221509 39 H 4.668129 7.182935 3.363000 7.318863 4.213466 40 H 4.589898 8.502859 2.156405 9.959574 5.817656 41 H 5.635224 9.353977 2.137014 9.740747 5.274192 42 H 1.077115 6.822270 4.895845 8.238256 3.143541 43 H 7.510261 1.076281 9.768352 2.937915 8.440971 44 H 3.128000 8.504366 5.727434 8.732388 1.077059 45 H 9.000783 2.719394 11.276769 2.156605 9.518203 46 H 7.564399 4.027194 8.791878 2.139454 7.352818 47 H 10.826386 5.055563 13.115514 3.397027 10.980835 48 H 9.685500 5.882180 11.069343 3.398071 9.184578 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381130 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404927 2.404271 1.399005 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426697 32 H 6.798961 6.118209 8.060070 7.492605 8.367418 33 H 5.702849 5.015449 6.812548 6.246664 7.051487 34 H 6.926123 6.455709 8.163731 7.767709 8.539664 35 H 6.178028 4.575533 7.103505 5.757189 6.927188 36 H 7.653870 6.268803 8.694716 7.498278 8.630452 37 H 6.516995 5.459066 7.590384 6.699662 7.673567 38 H 6.893168 5.304362 7.759153 6.382702 7.540158 39 H 8.694831 6.926205 9.576347 7.996850 9.269795 40 H 11.122588 10.212821 12.353143 11.537410 12.547654 41 H 11.112823 9.388602 12.037278 10.458544 11.743527 42 H 9.189150 8.637065 10.351273 9.863119 10.662419 43 H 2.908371 4.307735 4.241357 5.305491 5.281464 44 H 9.824042 8.501890 10.603481 9.386254 10.405853 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150835 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369731 3.318824 0.000000 34 H 9.909639 2.561363 1.772646 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770742 37 H 8.970899 2.478217 4.894755 4.821677 1.768295 38 H 8.712983 4.021779 2.544817 3.482210 3.454301 39 H 10.416276 4.278373 4.487960 4.651815 3.448694 40 H 13.900907 4.516143 6.118426 4.701627 6.456238 41 H 12.881481 5.765940 6.551649 6.204199 5.486979 42 H 11.963636 4.685913 3.630385 2.540571 6.708075 43 H 6.614387 5.154724 4.596225 5.166091 5.904497 44 H 11.431850 6.842613 4.767201 5.174685 7.102908 45 H 4.570295 6.834549 5.859198 6.894221 6.664314 46 H 4.584628 5.546047 4.577508 5.998527 3.685773 47 H 2.667699 8.937587 7.673781 8.976711 8.130982 48 H 2.667345 8.015180 6.766058 8.330109 5.952880 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792656 0.000000 39 H 3.061478 4.608893 2.381230 0.000000 40 H 4.977973 6.181911 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286115 42 H 6.206977 6.988947 4.556932 5.337563 4.233705 43 H 6.830313 5.665798 6.565456 8.234396 9.341080 44 H 7.102101 8.264604 3.738403 4.569294 6.585292 45 H 7.989383 6.769408 7.382078 9.192565 11.158779 46 H 5.410874 4.803469 4.448963 5.924418 9.460416 47 H 9.689957 8.521315 8.766946 10.624887 13.251722 48 H 7.718214 7.075948 6.508029 7.980989 11.877228 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392854 7.468766 0.000000 44 H 5.468513 4.156262 9.291876 0.000000 45 H 11.550453 9.158607 2.244485 10.208148 0.000000 46 H 8.378199 8.119741 4.776441 7.796003 4.282052 47 H 13.082084 11.137557 4.688975 11.499914 2.448325 48 H 10.401979 10.321768 6.323697 9.439406 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291289 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): 0.2900681 0.0620357 0.0603221 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 3115.4196630243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798466980 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.10D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.92D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2438 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1458 487. Error on total polarization charges = 0.02187 SCF Done: E(RPW6B95D3) = -1797.97353825 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.15649578D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2438 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1458 487. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 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 9 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 10 New state 10 was old state 7 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 3 was old state 5 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 136 NMult 132 NNew 4 Iteration 8 Dimension 140 NMult 136 NNew 4 Iteration 9 Dimension 142 NMult 140 NNew 2 Convergence on energies, max DE= 7.69D-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 -2.3482 -0.5957 1.1679 7.2328 0.7327 2 -0.6515 -0.0026 -0.2456 0.4848 0.0549 3 -0.8899 -0.0453 -0.0094 0.7940 0.0968 4 0.4079 0.1039 -0.1184 0.1912 0.0236 5 0.6977 0.1056 -0.1410 0.5179 0.0651 6 0.1741 -0.0510 0.2927 0.1186 0.0153 7 0.7270 0.2037 -0.4894 0.8096 0.1065 8 -0.2387 0.0555 -0.1556 0.0842 0.0112 9 0.1939 -0.1955 0.7002 0.5661 0.0758 10 0.2897 -0.0510 -0.1712 0.1158 0.0157 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3607 0.0913 -0.1793 0.1706 0.7485 2 0.1114 0.0003 0.0424 0.0142 0.0558 3 0.1647 0.0082 0.0032 0.0272 0.0992 4 -0.0761 -0.0199 0.0224 0.0067 0.0241 5 -0.1332 -0.0195 0.0268 0.0188 0.0666 6 -0.0345 0.0101 -0.0590 0.0048 0.0164 7 -0.1454 -0.0404 0.0975 0.0323 0.1090 8 0.0474 -0.0086 0.0317 0.0033 0.0111 9 -0.0400 0.0407 -0.1419 0.0234 0.0776 10 -0.0594 0.0107 0.0360 0.0049 0.0162 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1532 1.6434 1.1341 2 -0.1943 0.4944 0.3314 3 -0.2598 1.0861 0.5678 4 0.1479 -0.1127 -0.2299 5 -0.2011 -0.5551 -0.3733 6 0.0266 -0.0323 0.0178 7 0.1821 -1.5513 -0.6778 8 0.2187 -0.2902 -0.2020 9 0.1261 1.6294 0.1756 10 0.1550 -0.5398 -0.2831 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.4570 -0.2898 -0.5313 0.5402 -1.2706 0.2885 2 0.6955 -0.0537 0.1977 -0.0195 0.0168 -0.1436 3 0.1258 -0.1078 0.5113 0.0817 -0.8975 -0.2740 4 -1.1084 0.0561 0.1024 -0.0951 0.1512 -0.1059 5 -1.4779 0.0475 -0.0107 -0.1262 0.4177 0.0814 6 0.6725 -0.0801 0.1374 0.0422 0.3707 0.0471 7 -1.6488 0.1398 -0.0271 -0.3130 1.1486 -0.0605 8 0.4813 0.0712 -0.0217 -0.0175 0.2374 -0.0621 9 -0.1209 -0.0431 -0.0715 0.1739 -1.1148 0.1207 10 -0.4248 0.0200 0.0194 -0.1362 0.2052 -0.0870 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -79.3204 122.9433 -34.3698 3.0844 89.86 2 27.8414 -47.3535 -11.4509 -10.3210 95.72 3 35.3432 -167.0113 7.4759 -41.3974 98.94 4 -3.8804 -11.8933 -38.4362 -18.0700 125.84 5 10.3791 17.4756 75.6026 34.4858 73.28 6 -13.8632 -2.0141 7.5196 -2.7859 136.88 7 22.4826 -95.3927 -33.9968 -35.6356 95.60 8 -4.3182 2.8060 24.4484 7.6454 74.38 9 109.4636 -17.7956 36.5011 42.7230 81.67 10 -40.2811 -16.2758 -31.3251 -29.2940 124.75 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 254.3494 692.3632 -936.6151 3.3658 2 -89.4959 0.9075 57.5535 -10.3450 3 -163.5145 34.7942 3.7587 -41.6539 4 -42.6570 8.2812 -19.2468 -17.8742 5 99.2401 41.4373 -37.2231 34.4848 6 -3.2738 -1.1640 -3.6781 -2.7053 7 -93.6133 223.4671 -234.5537 -34.9000 8 36.9101 11.3821 -22.2346 8.6859 9 -17.2926 225.2383 -86.9577 40.3293 10 -31.7556 -19.4636 -34.2798 -28.4997 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8471 -0.0544 -0.2094 1.1109 0.7406 2 -0.0726 -0.0000 -0.0104 0.0830 0.0553 3 -0.1465 -0.0004 -0.0000 0.1469 0.0980 4 -0.0311 -0.0021 -0.0027 0.0358 0.0238 5 -0.0929 -0.0021 -0.0038 0.0988 0.0659 6 -0.0060 -0.0005 -0.0173 0.0238 0.0159 7 -0.1057 -0.0082 -0.0477 0.1617 0.1078 8 -0.0113 -0.0005 -0.0049 0.0167 0.0111 9 -0.0078 -0.0080 -0.0993 0.1151 0.0767 10 -0.0172 -0.0005 -0.0062 0.0239 0.0159 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1349 eV 299.85 nm f=0.7327 =0.000 113 -> 114 0.69965 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82158250 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 4.6211 eV 268.30 nm f=0.0549 =0.000 110 -> 114 -0.38195 113 -> 115 0.54665 113 -> 117 -0.16722 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9743 eV 249.25 nm f=0.0968 =0.000 107 -> 114 0.10077 109 -> 114 -0.10784 110 -> 114 0.37633 112 -> 114 -0.11435 113 -> 115 0.40277 113 -> 117 0.28840 113 -> 118 0.19610 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.0273 eV 246.62 nm f=0.0236 =0.000 107 -> 114 0.13582 108 -> 114 0.29980 109 -> 114 0.17087 112 -> 114 0.54988 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1300 eV 241.68 nm f=0.0651 =0.000 108 -> 114 -0.38146 108 -> 115 0.11162 109 -> 114 -0.36651 111 -> 114 0.11302 112 -> 114 0.38297 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2758 eV 235.01 nm f=0.0153 =0.000 111 -> 115 0.12365 111 -> 117 0.20575 111 -> 118 -0.20099 112 -> 116 0.48256 113 -> 116 0.33923 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3716 eV 230.82 nm f=0.1065 =0.000 107 -> 114 0.29752 108 -> 114 0.11484 110 -> 114 -0.20832 111 -> 114 0.47345 112 -> 114 -0.15673 113 -> 115 -0.10107 113 -> 117 0.20554 113 -> 118 0.11432 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4149 eV 228.97 nm f=0.0112 =0.000 111 -> 114 -0.15712 113 -> 117 0.10334 113 -> 119 0.26806 113 -> 121 0.46933 113 -> 122 -0.25362 113 -> 123 -0.17625 113 -> 126 0.10532 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4678 eV 226.75 nm f=0.0758 =0.000 107 -> 114 -0.11937 110 -> 114 0.30603 111 -> 114 0.36447 113 -> 116 0.28512 113 -> 117 -0.30873 113 -> 119 0.14143 113 -> 121 0.13302 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5147 eV 224.82 nm f=0.0157 =0.000 107 -> 114 0.17756 111 -> 114 -0.24312 112 -> 116 -0.23047 113 -> 116 0.47004 113 -> 118 0.21482 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27118 -24.90382 -24.89787 -19.30348 -14.56497 Alpha occ. eigenvalues -- -14.50414 -14.47178 -14.47148 -14.46858 -10.40350 Alpha occ. eigenvalues -- -10.39992 -10.38871 -10.37371 -10.37301 -10.35587 Alpha occ. eigenvalues -- -10.35393 -10.34794 -10.34744 -10.34722 -10.33617 Alpha occ. eigenvalues -- -10.33318 -10.32817 -10.32462 -10.32456 -10.32387 Alpha occ. eigenvalues -- -10.31949 -10.31881 -10.31660 -10.31274 -10.31246 Alpha occ. eigenvalues -- -10.28572 -8.08494 -6.02057 -6.01723 -6.01484 Alpha occ. eigenvalues -- -1.28939 -1.28569 -1.13496 -1.08205 -1.01185 Alpha occ. eigenvalues -- -0.95392 -0.95309 -0.91755 -0.91475 -0.89089 Alpha occ. eigenvalues -- -0.86057 -0.83847 -0.83275 -0.80683 -0.80029 Alpha occ. eigenvalues -- -0.79822 -0.77863 -0.75972 -0.70527 -0.68868 Alpha occ. eigenvalues -- -0.67372 -0.67016 -0.66972 -0.65815 -0.63775 Alpha occ. eigenvalues -- -0.63165 -0.61677 -0.60438 -0.58937 -0.57793 Alpha occ. eigenvalues -- -0.57343 -0.56624 -0.55598 -0.54570 -0.52976 Alpha occ. eigenvalues -- -0.52835 -0.52021 -0.51041 -0.50652 -0.50302 Alpha occ. eigenvalues -- -0.49241 -0.48740 -0.47890 -0.47796 -0.46777 Alpha occ. eigenvalues -- -0.46544 -0.46278 -0.45945 -0.45738 -0.45057 Alpha occ. eigenvalues -- -0.44071 -0.43063 -0.42878 -0.42388 -0.41899 Alpha occ. eigenvalues -- -0.40665 -0.40514 -0.39722 -0.39425 -0.39070 Alpha occ. eigenvalues -- -0.39021 -0.38703 -0.38275 -0.37995 -0.37308 Alpha occ. eigenvalues -- -0.36335 -0.35681 -0.33162 -0.32354 -0.31905 Alpha occ. eigenvalues -- -0.31873 -0.30627 -0.30232 -0.29856 -0.29372 Alpha occ. eigenvalues -- -0.28755 -0.27543 -0.24926 Alpha virt. eigenvalues -- -0.07035 -0.03715 -0.02721 -0.02101 -0.01452 Alpha virt. eigenvalues -- -0.01115 -0.00640 -0.00416 0.00449 0.00640 Alpha virt. eigenvalues -- 0.00993 0.01109 0.01758 0.02257 0.02499 Alpha virt. eigenvalues -- 0.02564 0.02694 0.02836 0.02949 0.03322 Alpha virt. eigenvalues -- 0.03406 0.03699 0.04419 0.04649 0.04891 Alpha virt. eigenvalues -- 0.05136 0.05464 0.05579 0.05761 0.06367 Alpha virt. eigenvalues -- 0.06711 0.06899 0.07249 0.07516 0.07851 Alpha virt. eigenvalues -- 0.08170 0.08323 0.08667 0.09106 0.09510 Alpha virt. eigenvalues -- 0.09761 0.09846 0.10051 0.10327 0.10682 Alpha virt. eigenvalues -- 0.11040 0.11223 0.11391 0.11599 0.11823 Alpha virt. eigenvalues -- 0.12015 0.12082 0.12282 0.12450 0.12648 Alpha virt. eigenvalues -- 0.12764 0.13056 0.13086 0.13218 0.13453 Alpha virt. eigenvalues -- 0.13603 0.13726 0.13943 0.14124 0.14347 Alpha virt. eigenvalues -- 0.14545 0.14720 0.14829 0.15083 0.15143 Alpha virt. eigenvalues -- 0.15450 0.15796 0.15957 0.16473 0.16588 Alpha virt. eigenvalues -- 0.16745 0.16889 0.17032 0.17209 0.17349 Alpha virt. eigenvalues -- 0.17477 0.17733 0.17914 0.18228 0.18273 Alpha virt. eigenvalues -- 0.18528 0.18939 0.19100 0.19263 0.19463 Alpha virt. eigenvalues -- 0.19670 0.19801 0.20035 0.20274 0.20661 Alpha virt. eigenvalues -- 0.20823 0.20994 0.21349 0.21534 0.21640 Alpha virt. eigenvalues -- 0.22032 0.22283 0.22582 0.22997 0.23161 Alpha virt. eigenvalues -- 0.23367 0.23569 0.23676 0.24063 0.24197 Alpha virt. eigenvalues -- 0.24467 0.24562 0.24900 0.25180 0.25294 Alpha virt. eigenvalues -- 0.25347 0.25932 0.25991 0.26314 0.26329 Alpha virt. eigenvalues -- 0.26563 0.26875 0.27011 0.27227 0.27363 Alpha virt. eigenvalues -- 0.27591 0.27642 0.28069 0.28188 0.28470 Alpha virt. eigenvalues -- 0.28555 0.28841 0.29079 0.29157 0.29281 Alpha virt. eigenvalues -- 0.29633 0.30008 0.30191 0.30397 0.30706 Alpha virt. eigenvalues -- 0.30793 0.30911 0.31152 0.31514 0.32027 Alpha virt. eigenvalues -- 0.32158 0.32386 0.32806 0.32970 0.33167 Alpha virt. eigenvalues -- 0.33603 0.33686 0.34334 0.34550 0.34858 Alpha virt. eigenvalues -- 0.35006 0.35480 0.35553 0.35831 0.36169 Alpha virt. eigenvalues -- 0.36262 0.36581 0.36911 0.37296 0.37556 Alpha virt. eigenvalues -- 0.37864 0.37907 0.38505 0.38748 0.39089 Alpha virt. eigenvalues -- 0.39411 0.39921 0.39963 0.40127 0.40470 Alpha virt. eigenvalues -- 0.40852 0.41095 0.41331 0.41562 0.41687 Alpha virt. eigenvalues -- 0.41996 0.42260 0.42914 0.43097 0.43399 Alpha virt. eigenvalues -- 0.43822 0.44138 0.44523 0.44733 0.45336 Alpha virt. eigenvalues -- 0.45533 0.46005 0.46543 0.46743 0.46876 Alpha virt. eigenvalues -- 0.46911 0.47159 0.47655 0.48207 0.48274 Alpha virt. eigenvalues -- 0.48493 0.48565 0.49188 0.49816 0.50084 Alpha virt. eigenvalues -- 0.50708 0.50924 0.51207 0.51424 0.51689 Alpha virt. eigenvalues -- 0.52147 0.52848 0.52893 0.53616 0.53764 Alpha virt. eigenvalues -- 0.54211 0.54336 0.54828 0.55053 0.55355 Alpha virt. eigenvalues -- 0.56011 0.56288 0.56601 0.56861 0.57431 Alpha virt. eigenvalues -- 0.57518 0.57978 0.58109 0.58668 0.58998 Alpha virt. eigenvalues -- 0.59213 0.59565 0.59848 0.59924 0.60506 Alpha virt. eigenvalues -- 0.60545 0.61214 0.61534 0.61829 0.62107 Alpha virt. eigenvalues -- 0.62600 0.62939 0.62994 0.63254 0.63556 Alpha virt. eigenvalues -- 0.63991 0.64156 0.64650 0.64842 0.65050 Alpha virt. eigenvalues -- 0.65763 0.66363 0.66505 0.66648 0.67090 Alpha virt. eigenvalues -- 0.67357 0.68022 0.68302 0.68441 0.68909 Alpha virt. eigenvalues -- 0.69262 0.69645 0.69697 0.70086 0.70477 Alpha virt. eigenvalues -- 0.70673 0.70815 0.71369 0.71993 0.72276 Alpha virt. eigenvalues -- 0.72536 0.72701 0.72970 0.73334 0.73879 Alpha virt. eigenvalues -- 0.74205 0.74367 0.74610 0.74944 0.75247 Alpha virt. eigenvalues -- 0.75564 0.75847 0.76280 0.76590 0.76811 Alpha virt. eigenvalues -- 0.77035 0.77368 0.77515 0.77877 0.78040 Alpha virt. eigenvalues -- 0.78647 0.78803 0.79374 0.79478 0.79661 Alpha virt. eigenvalues -- 0.80516 0.80654 0.81188 0.81637 0.81870 Alpha virt. eigenvalues -- 0.82003 0.82520 0.82602 0.83327 0.83575 Alpha virt. eigenvalues -- 0.84089 0.84217 0.84434 0.84918 0.85257 Alpha virt. eigenvalues -- 0.85367 0.86063 0.86149 0.86571 0.86852 Alpha virt. eigenvalues -- 0.87292 0.88023 0.88262 0.88312 0.88833 Alpha virt. eigenvalues -- 0.89351 0.89526 0.89827 0.90047 0.90240 Alpha virt. eigenvalues -- 0.90854 0.91218 0.91385 0.91565 0.91689 Alpha virt. eigenvalues -- 0.92063 0.92466 0.92936 0.93147 0.93214 Alpha virt. eigenvalues -- 0.93799 0.94148 0.94581 0.94638 0.94991 Alpha virt. eigenvalues -- 0.95393 0.95670 0.96183 0.96375 0.96566 Alpha virt. eigenvalues -- 0.97034 0.97472 0.97755 0.98274 0.98344 Alpha virt. eigenvalues -- 0.98767 0.99259 0.99663 1.00382 1.00765 Alpha virt. eigenvalues -- 1.01085 1.01592 1.02035 1.02275 1.02816 Alpha virt. eigenvalues -- 1.03493 1.03816 1.04522 1.04826 1.05174 Alpha virt. eigenvalues -- 1.05526 1.05857 1.06305 1.06479 1.06952 Alpha virt. eigenvalues -- 1.07584 1.07909 1.08296 1.08841 1.09330 Alpha virt. eigenvalues -- 1.10062 1.10497 1.11034 1.11410 1.11712 Alpha virt. eigenvalues -- 1.12008 1.13086 1.13134 1.13330 1.13985 Alpha virt. eigenvalues -- 1.14871 1.15535 1.15669 1.16122 1.16616 Alpha virt. eigenvalues -- 1.16821 1.17806 1.18548 1.18943 1.19503 Alpha virt. eigenvalues -- 1.19625 1.20826 1.20944 1.21131 1.21526 Alpha virt. eigenvalues -- 1.21661 1.22456 1.22977 1.23760 1.23933 Alpha virt. eigenvalues -- 1.24314 1.25015 1.25437 1.25679 1.26652 Alpha virt. eigenvalues -- 1.27531 1.27995 1.28078 1.28647 1.28918 Alpha virt. eigenvalues -- 1.29391 1.30090 1.30362 1.30690 1.31559 Alpha virt. eigenvalues -- 1.31934 1.32220 1.33136 1.34067 1.34440 Alpha virt. eigenvalues -- 1.34642 1.34940 1.35780 1.36362 1.37104 Alpha virt. eigenvalues -- 1.37216 1.38252 1.38537 1.39118 1.40094 Alpha virt. eigenvalues -- 1.40280 1.41766 1.42687 1.42876 1.43698 Alpha virt. eigenvalues -- 1.43866 1.44204 1.44525 1.44782 1.45037 Alpha virt. eigenvalues -- 1.45331 1.46152 1.46561 1.47110 1.47544 Alpha virt. eigenvalues -- 1.47835 1.48406 1.49227 1.50345 1.51194 Alpha virt. eigenvalues -- 1.51695 1.52237 1.53101 1.53720 1.54001 Alpha virt. eigenvalues -- 1.54580 1.55362 1.56068 1.56235 1.57056 Alpha virt. eigenvalues -- 1.57343 1.58368 1.59526 1.60124 1.61053 Alpha virt. eigenvalues -- 1.61438 1.62116 1.62643 1.62960 1.64090 Alpha virt. eigenvalues -- 1.64737 1.65702 1.66442 1.66803 1.67468 Alpha virt. eigenvalues -- 1.68727 1.68968 1.70050 1.71673 1.71919 Alpha virt. eigenvalues -- 1.73229 1.73692 1.74794 1.74895 1.75455 Alpha virt. eigenvalues -- 1.76573 1.77090 1.78021 1.78403 1.79649 Alpha virt. eigenvalues -- 1.80237 1.80537 1.81114 1.81803 1.82271 Alpha virt. eigenvalues -- 1.84557 1.84829 1.85565 1.86992 1.87525 Alpha virt. eigenvalues -- 1.88928 1.89704 1.90131 1.90849 1.92040 Alpha virt. eigenvalues -- 1.92271 1.93654 1.93870 1.94745 1.96532 Alpha virt. eigenvalues -- 1.97031 1.97538 1.98799 1.99455 1.99552 Alpha virt. eigenvalues -- 2.00494 2.00936 2.02117 2.02552 2.04089 Alpha virt. eigenvalues -- 2.04566 2.04972 2.05598 2.05988 2.07999 Alpha virt. eigenvalues -- 2.08920 2.09838 2.10379 2.10883 2.12417 Alpha virt. eigenvalues -- 2.12953 2.13289 2.14041 2.15329 2.16738 Alpha virt. eigenvalues -- 2.18227 2.18951 2.19817 2.20297 2.21391 Alpha virt. eigenvalues -- 2.24233 2.24933 2.26061 2.26657 2.28368 Alpha virt. eigenvalues -- 2.29046 2.29686 2.30953 2.31145 2.32171 Alpha virt. eigenvalues -- 2.33014 2.34010 2.34734 2.36195 2.37182 Alpha virt. eigenvalues -- 2.38962 2.39872 2.40953 2.42087 2.42825 Alpha virt. eigenvalues -- 2.43706 2.45477 2.47234 2.47298 2.48239 Alpha virt. eigenvalues -- 2.49078 2.50642 2.51339 2.51711 2.53817 Alpha virt. eigenvalues -- 2.54100 2.55129 2.56812 2.57370 2.58029 Alpha virt. eigenvalues -- 2.58771 2.59004 2.60629 2.63078 2.63723 Alpha virt. eigenvalues -- 2.65210 2.65873 2.66934 2.67332 2.68688 Alpha virt. eigenvalues -- 2.71376 2.72805 2.74808 2.76697 2.77723 Alpha virt. eigenvalues -- 2.78767 2.79046 2.80669 2.81295 2.83555 Alpha virt. eigenvalues -- 2.84732 2.85684 2.87592 2.88238 2.88913 Alpha virt. eigenvalues -- 2.89843 2.90598 2.90760 2.91290 2.91678 Alpha virt. eigenvalues -- 2.91997 2.94106 2.94800 2.95526 2.95723 Alpha virt. eigenvalues -- 2.96082 2.96879 2.98693 2.99414 3.00233 Alpha virt. eigenvalues -- 3.00987 3.02452 3.02924 3.03558 3.04470 Alpha virt. eigenvalues -- 3.06689 3.06971 3.09424 3.10120 3.10680 Alpha virt. eigenvalues -- 3.12576 3.12876 3.13552 3.13703 3.14937 Alpha virt. eigenvalues -- 3.15403 3.15970 3.16597 3.18377 3.19032 Alpha virt. eigenvalues -- 3.19627 3.19975 3.21478 3.21740 3.22534 Alpha virt. eigenvalues -- 3.23322 3.24333 3.24956 3.25703 3.26421 Alpha virt. eigenvalues -- 3.26911 3.27551 3.30301 3.30566 3.31322 Alpha virt. eigenvalues -- 3.32117 3.32258 3.33492 3.33524 3.33899 Alpha virt. eigenvalues -- 3.35069 3.36003 3.36531 3.37108 3.38120 Alpha virt. eigenvalues -- 3.38802 3.39436 3.39684 3.39935 3.40249 Alpha virt. eigenvalues -- 3.41100 3.42248 3.42564 3.43060 3.43381 Alpha virt. eigenvalues -- 3.44080 3.44295 3.44899 3.45536 3.45755 Alpha virt. eigenvalues -- 3.47146 3.47382 3.48043 3.48418 3.48961 Alpha virt. eigenvalues -- 3.49156 3.49430 3.50555 3.51194 3.51996 Alpha virt. eigenvalues -- 3.52589 3.53508 3.54668 3.54929 3.56223 Alpha virt. eigenvalues -- 3.56689 3.57058 3.58127 3.58309 3.58427 Alpha virt. eigenvalues -- 3.59037 3.59194 3.59369 3.60555 3.61269 Alpha virt. eigenvalues -- 3.61793 3.62382 3.63375 3.64149 3.64244 Alpha virt. eigenvalues -- 3.64641 3.64889 3.65806 3.66021 3.66488 Alpha virt. eigenvalues -- 3.67038 3.67286 3.68284 3.68708 3.69022 Alpha virt. eigenvalues -- 3.69585 3.70436 3.71740 3.72064 3.72465 Alpha virt. eigenvalues -- 3.73917 3.74563 3.75251 3.75322 3.75906 Alpha virt. eigenvalues -- 3.76710 3.77390 3.78193 3.78655 3.80278 Alpha virt. eigenvalues -- 3.81414 3.82118 3.83074 3.83590 3.84320 Alpha virt. eigenvalues -- 3.84569 3.85780 3.86159 3.87333 3.87914 Alpha virt. eigenvalues -- 3.88933 3.89226 3.90535 3.91459 3.91848 Alpha virt. eigenvalues -- 3.93307 3.94624 3.95872 3.97558 3.98074 Alpha virt. eigenvalues -- 3.99139 3.99573 4.00256 4.02091 4.03071 Alpha virt. eigenvalues -- 4.03790 4.04450 4.06324 4.06725 4.07195 Alpha virt. eigenvalues -- 4.08800 4.08845 4.09822 4.11326 4.11702 Alpha virt. eigenvalues -- 4.12753 4.12968 4.14552 4.15456 4.16416 Alpha virt. eigenvalues -- 4.17792 4.20030 4.20942 4.21374 4.23776 Alpha virt. eigenvalues -- 4.24397 4.25316 4.27001 4.30464 4.32130 Alpha virt. eigenvalues -- 4.37881 4.38719 4.39913 4.42370 4.51088 Alpha virt. eigenvalues -- 4.52502 4.52903 4.55754 4.56640 4.56954 Alpha virt. eigenvalues -- 4.65742 4.67330 4.68805 4.76225 4.78404 Alpha virt. eigenvalues -- 4.80097 4.81386 4.82311 4.84219 4.86779 Alpha virt. eigenvalues -- 4.87520 4.94583 5.00175 5.01915 5.02480 Alpha virt. eigenvalues -- 5.03413 5.06540 5.07623 5.07899 5.10143 Alpha virt. eigenvalues -- 5.10277 5.12585 5.14209 5.17287 5.17872 Alpha virt. eigenvalues -- 5.21753 5.24018 5.26259 5.28417 5.29041 Alpha virt. eigenvalues -- 5.33283 5.34902 5.38931 5.42222 5.45226 Alpha virt. eigenvalues -- 5.53320 5.54119 5.58695 5.65783 5.68597 Alpha virt. eigenvalues -- 5.73641 5.78556 5.94122 5.95267 6.38519 Alpha virt. eigenvalues -- 6.50222 6.53653 6.66496 6.78885 6.89942 Alpha virt. eigenvalues -- 7.00152 7.08077 7.18789 7.25516 7.47504 Alpha virt. eigenvalues -- 8.20330 8.21888 8.23639 8.24850 8.26732 Alpha virt. eigenvalues -- 8.26956 8.28966 8.31403 8.31470 8.35201 Alpha virt. eigenvalues -- 8.36466 8.38777 8.39354 8.39883 8.40955 Alpha virt. eigenvalues -- 8.44408 8.45529 8.47397 8.48057 8.48247 Alpha virt. eigenvalues -- 8.49953 8.50378 8.50721 8.51600 8.53075 Alpha virt. eigenvalues -- 8.53169 8.53318 8.55172 8.56286 8.56661 Alpha virt. eigenvalues -- 8.58551 8.61948 8.62873 8.66369 8.67165 Alpha virt. eigenvalues -- 8.67645 8.69688 8.70833 8.71913 8.72616 Alpha virt. eigenvalues -- 8.73390 8.74588 8.75312 8.76234 8.76390 Alpha virt. eigenvalues -- 8.79121 8.80935 8.84172 8.86663 8.90028 Alpha virt. eigenvalues -- 8.91701 8.93646 9.08267 9.17761 9.18273 Alpha virt. eigenvalues -- 9.21922 9.26732 9.27591 9.52333 9.57303 Alpha virt. eigenvalues -- 9.76324 9.79365 17.44067 17.85918 17.94677 Alpha virt. eigenvalues -- 23.76795 23.79597 23.93524 24.00573 24.04544 Alpha virt. eigenvalues -- 24.07123 24.08107 24.09068 24.10279 24.12316 Alpha virt. eigenvalues -- 24.13443 24.13494 24.15360 24.17791 24.21511 Alpha virt. eigenvalues -- 24.23022 24.23961 24.25750 24.26967 24.31118 Alpha virt. eigenvalues -- 24.31284 24.35363 35.67740 35.69634 35.80545 Alpha virt. eigenvalues -- 35.84379 35.94094 50.24593 66.94390 67.00590 Alpha virt. eigenvalues -- 189.57835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.129138 -0.003704 0.000025 -0.011750 -0.055889 -0.187850 2 F -0.003704 9.261542 -0.001387 -0.001790 -0.029989 -0.000255 3 F 0.000025 -0.001387 9.374300 0.000034 0.000268 -0.000002 4 O -0.011750 -0.001790 0.000034 8.377610 0.002436 0.010182 5 N -0.055889 -0.029989 0.000268 0.002436 6.830326 -0.007963 6 N -0.187850 -0.000255 -0.000002 0.010182 -0.007963 7.042520 7 N -0.013301 -0.003480 0.000026 0.013477 0.151527 0.000878 8 N -0.000743 0.002268 0.000169 -0.002679 0.048395 -0.000342 9 N 0.000058 -0.000000 0.000000 -0.000000 0.000000 0.000013 10 C -0.482333 -0.112823 -0.000392 0.340669 -0.115802 -0.094840 11 C 0.361694 -0.106107 0.000565 -0.187006 -0.016341 -0.231892 12 C 0.871860 0.160134 0.002032 -0.041087 -1.016049 0.013310 13 C -0.210167 -0.056678 0.006260 -0.124452 -0.031109 0.036577 14 C -0.118908 0.017721 -0.000885 0.094790 -0.036309 0.011006 15 C -1.894267 0.027717 -0.000005 0.020026 -0.047070 0.247911 16 C -0.163069 0.201856 -0.013819 0.041276 0.241133 0.026912 17 C -0.041171 -0.020140 -0.078813 -0.146543 0.296478 0.012460 18 C 2.515221 0.003556 -0.000003 -0.073436 -0.010572 0.046878 19 C -0.029984 -0.013548 -0.151451 0.024061 0.144913 0.003331 20 C 0.018554 -0.008479 -0.124505 0.054279 -0.046183 -0.000462 21 C 0.015177 -0.035832 -0.002694 -0.023646 0.264541 0.003740 22 C -2.788624 -0.004197 -0.000001 0.026215 -0.004901 0.181257 23 C -0.013551 0.035245 0.343025 0.013010 0.048511 -0.000102 24 C 0.326365 0.000185 -0.000000 -0.018936 0.001898 -0.193204 25 C -0.002332 0.000908 -0.000066 0.016893 -0.173758 0.001246 26 C -0.304090 0.000024 -0.000000 -0.002441 -0.001220 0.025697 27 C 0.253055 -0.000029 0.000000 0.005323 0.002614 0.081425 28 C 0.029477 0.000003 0.000000 -0.000621 -0.000058 -0.000955 29 C -0.010178 -0.000007 0.000000 0.007580 0.000957 0.035069 30 C -0.053078 0.000000 -0.000000 0.000639 0.000161 0.024481 31 C -0.013727 -0.000000 -0.000000 0.000113 0.000013 0.001966 32 H -0.176386 0.028641 -0.000093 -0.010649 -0.033285 0.013440 33 H -0.070727 0.004519 -0.000020 0.016283 0.050600 -0.031849 34 H -0.093127 -0.052901 -0.000139 0.017123 0.115355 0.009698 35 H 0.017847 -0.000450 0.000063 -0.020169 -0.001967 -0.018803 36 H -0.017956 0.000001 -0.000898 0.010235 0.010746 0.003686 37 H -0.001383 -0.000594 -0.000021 0.003939 -0.001746 0.012057 38 H 0.005757 -0.000966 0.000106 0.097621 -0.013584 -0.007918 39 H -0.004027 -0.000898 -0.004992 0.016764 0.001087 0.004574 40 H 0.001189 -0.019580 -0.015119 -0.000142 -0.001410 0.000027 41 H 0.000267 0.000542 -0.014004 -0.000185 -0.004030 -0.000006 42 H 0.001081 0.006618 -0.000080 -0.000719 -0.041813 0.000129 43 H -0.216511 -0.000096 -0.000000 -0.000177 -0.000933 0.013225 44 H -0.000065 -0.000135 -0.000076 0.000527 0.042972 -0.000002 45 H 0.012697 0.000002 -0.000000 0.000185 -0.000047 0.005624 46 H -0.008565 0.000012 0.000000 0.004343 -0.000822 0.004632 47 H 0.000420 -0.000000 0.000000 -0.000006 0.000002 -0.000413 48 H 0.001436 -0.000000 0.000000 -0.000115 0.000000 -0.000369 7 8 9 10 11 12 1 S -0.013301 -0.000743 0.000058 -0.482333 0.361694 0.871860 2 F -0.003480 0.002268 -0.000000 -0.112823 -0.106107 0.160134 3 F 0.000026 0.000169 0.000000 -0.000392 0.000565 0.002032 4 O 0.013477 -0.002679 -0.000000 0.340669 -0.187006 -0.041087 5 N 0.151527 0.048395 0.000000 -0.115802 -0.016341 -1.016049 6 N 0.000878 -0.000342 0.000013 -0.094840 -0.231892 0.013310 7 N 7.060021 -0.022179 -0.000000 -0.118180 -0.150417 -0.418302 8 N -0.022179 6.915593 0.000000 -0.001503 -0.005702 0.059816 9 N -0.000000 0.000000 6.998781 -0.000011 0.000019 0.000000 10 C -0.118180 -0.001503 -0.000011 14.051745 -1.211695 -2.836686 11 C -0.150417 -0.005702 0.000019 -1.211695 8.943909 0.227963 12 C -0.418302 0.059816 0.000000 -2.836686 0.227963 16.678714 13 C 0.220587 0.003091 -0.000001 2.427661 -1.330483 -1.935200 14 C -0.009451 0.000050 0.000001 0.057599 -0.514241 -0.147565 15 C -0.044703 0.001339 0.000020 -1.738123 0.914835 0.164469 16 C 0.117510 0.029308 -0.000000 -0.433476 -0.792431 -1.132412 17 C 0.160910 0.007488 0.000000 -1.485831 -0.047243 -2.145438 18 C -0.028047 -0.001189 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0.011264 -0.005949 0.000121 0.000804 0.000033 36 H -0.006535 -0.000164 -0.002712 -0.000469 -0.000986 0.000041 37 H 0.548739 -0.001007 0.001460 0.000005 -0.000299 -0.000030 38 H -0.001007 0.459976 -0.025906 -0.000381 0.000173 0.000794 39 H 0.001460 -0.025906 0.658711 0.002448 -0.000814 -0.000033 40 H 0.000005 -0.000381 0.002448 0.641290 0.001769 0.000290 41 H -0.000299 0.000173 -0.000814 0.001769 0.610440 -0.000018 42 H -0.000030 0.000794 -0.000033 0.000290 -0.000018 0.594656 43 H -0.000951 -0.000294 0.000040 -0.000004 0.000002 -0.000106 44 H 0.000016 -0.003755 -0.000488 0.000043 0.000057 0.001316 45 H 0.000425 0.000106 -0.000003 -0.000000 -0.000000 0.000013 46 H 0.001966 -0.005425 0.000935 -0.000001 -0.000038 -0.000033 47 H -0.000013 -0.000007 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000042 0.000276 -0.000042 0.000000 0.000001 0.000001 43 44 45 46 47 48 1 S -0.216511 -0.000065 0.012697 -0.008565 0.000420 0.001436 2 F -0.000096 -0.000135 0.000002 0.000012 -0.000000 -0.000000 3 F -0.000000 -0.000076 -0.000000 0.000000 0.000000 0.000000 4 O -0.000177 0.000527 0.000185 0.004343 -0.000006 -0.000115 5 N -0.000933 0.042972 -0.000047 -0.000822 0.000002 0.000000 6 N 0.013225 -0.000002 0.005624 0.004632 -0.000413 -0.000369 7 N 0.000115 -0.068823 0.000010 -0.001076 -0.000002 0.000003 8 N 0.000011 -0.021629 -0.000002 -0.000038 0.000000 0.000001 9 N -0.000022 -0.000000 0.000014 -0.000460 -0.003379 -0.002486 10 C 0.004140 0.007902 -0.002255 0.010532 -0.000015 -0.001266 11 C -0.000116 0.001817 -0.004120 -0.000876 0.000259 -0.000001 12 C -0.014161 -0.003015 0.004523 -0.008107 -0.000140 0.000666 13 C 0.006887 -0.000789 -0.000776 0.003040 0.000026 -0.000242 14 C -0.004899 0.000299 -0.000285 -0.003390 0.000052 0.000518 15 C 0.004072 0.000479 -0.006150 -0.047862 0.001984 0.006604 16 C 0.002389 0.001897 -0.000044 -0.000289 0.000003 -0.000016 17 C -0.000440 0.003487 -0.000037 -0.001468 -0.000002 0.000017 18 C -0.171062 -0.000396 0.007667 0.008020 0.000629 -0.001050 19 C 0.000126 0.003985 0.000004 0.000016 0.000000 0.000001 20 C -0.000083 0.000447 -0.000004 -0.000882 0.000000 0.000032 21 C -0.001084 -0.033796 0.000095 -0.000525 -0.000002 0.000013 22 C 0.534487 0.000055 -0.002866 0.020985 0.006976 -0.000838 23 C 0.000049 -0.002396 -0.000001 -0.000094 0.000000 -0.000000 24 C -0.065497 0.000020 -0.064563 -0.133580 0.041077 0.039790 25 C 0.000113 0.408157 0.000005 0.000338 -0.000000 -0.000014 26 C 0.086260 -0.000033 0.396122 0.011947 -0.011484 -0.005416 27 C -0.015745 -0.000021 0.002397 0.398865 -0.007774 -0.024740 28 C -0.029513 0.000001 0.020677 -0.028545 0.371389 0.024211 29 C 0.011260 0.000055 -0.013424 0.116713 0.012582 0.369275 30 C 0.014681 0.000007 -0.011247 0.004564 -0.019178 -0.013900 31 C 0.002773 0.000001 0.018868 0.026056 -0.075170 -0.074427 32 H 0.009133 -0.000129 -0.000496 0.000432 0.000010 -0.000058 33 H -0.003544 -0.003794 -0.000474 -0.002406 0.000004 -0.000038 34 H 0.005946 0.003402 -0.000845 -0.000092 0.000033 0.000003 35 H -0.000392 -0.000039 0.000105 -0.006517 -0.000006 0.000353 36 H -0.000044 -0.000007 -0.000034 -0.000181 0.000000 0.000003 37 H -0.000951 0.000016 0.000425 0.001966 -0.000013 -0.000042 38 H -0.000294 -0.003755 0.000106 -0.005425 -0.000007 0.000276 39 H 0.000040 -0.000488 -0.000003 0.000935 -0.000000 -0.000042 40 H -0.000004 0.000043 -0.000000 -0.000001 -0.000000 0.000000 41 H 0.000002 0.000057 -0.000000 -0.000038 0.000000 0.000001 42 H -0.000106 0.001316 0.000013 -0.000033 -0.000000 0.000001 43 H 0.827092 0.000003 -0.042087 -0.000638 0.002007 -0.000411 44 H 0.000003 0.636738 -0.000000 0.000081 0.000000 -0.000003 45 H -0.042087 -0.000000 0.653899 -0.000479 -0.008980 0.001968 46 H -0.000638 0.000081 -0.000479 0.646502 0.001674 -0.011744 47 H 0.002007 0.000000 -0.008980 0.001674 0.593309 -0.000367 48 H -0.000411 -0.000003 0.001968 -0.011744 -0.000367 0.592114 Mulliken charges: 1 1 S -0.573858 2 F -0.277431 3 F -0.317411 4 O -0.549083 5 N 0.437915 6 N -0.096725 7 N -0.316176 8 N -0.422846 9 N -0.324009 10 C 0.039404 11 C -0.181954 12 C -0.449590 13 C 0.351415 14 C -0.476123 15 C 1.122281 16 C 0.233342 17 C 0.002860 18 C -0.165118 19 C -0.040964 20 C -0.215749 21 C 0.283378 22 C 0.454636 23 C -0.319373 24 C 0.882851 25 C 0.228891 26 C -0.266872 27 C -0.069986 28 C -0.445850 29 C -0.492065 30 C 0.833958 31 C -0.669833 32 H 0.107908 33 H 0.213964 34 H 0.174301 35 H 0.104014 36 H 0.069562 37 H 0.092834 38 H 0.436852 39 H 0.092364 40 H 0.085255 41 H 0.087196 42 H 0.035106 43 H 0.043999 44 H 0.025629 45 H 0.033814 46 H 0.002481 47 H 0.094503 48 H 0.100301 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.573858 2 F -0.277431 3 F -0.317411 4 O -0.112231 5 N 0.437915 6 N -0.096725 7 N -0.316176 8 N -0.422846 9 N -0.324009 10 C 0.039404 11 C -0.074046 12 C -0.061325 13 C 0.351415 14 C -0.209712 15 C 1.122281 16 C 0.233342 17 C 0.095225 18 C -0.165118 19 C 0.044291 20 C -0.128553 21 C 0.318484 22 C 0.498635 23 C -0.319373 24 C 0.882851 25 C 0.254519 26 C -0.233057 27 C -0.067505 28 C -0.351347 29 C -0.391764 30 C 0.833958 31 C -0.669833 Electronic spatial extent (au): = 17302.4449 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1808 Y= -3.5219 Z= 5.7957 Tot= 8.5343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.8399 YY= -192.9604 ZZ= -167.8441 XY= -2.0840 XZ= 29.2381 YZ= -6.1047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6251 YY= 16.2544 ZZ= 41.3707 XY= -2.0840 XZ= 29.2381 YZ= -6.1047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -637.7486 YYY= 12.3460 ZZZ= -30.2450 XYY= 12.1175 XXY= -133.1343 XXZ= 254.1516 XZZ= -29.6494 YZZ= 12.0364 YYZ= -36.1315 XYZ= 31.7637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27212.9626 YYYY= -2716.5697 ZZZZ= -2034.0557 XXXY= -356.4836 XXXZ= 1919.1099 YYYX= 497.3234 YYYZ= -6.6880 ZZZX= 126.9906 ZZZY= 92.0124 XXYY= -3936.4327 XXZZ= -3569.7549 YYZZ= -810.4896 XXYZ= 38.1256 YYXZ= 86.0110 ZZXY= 13.1125 N-N= 3.115379846698D+03 E-N=-1.044289676811D+04 KE= 1.792868537529D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\24-Jun-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=methanol)\\Ravuconazole_Conformer3 D_COMPOUND_CID_467825_PW6B95D3_opt_methanol_UV\\0,1\S,0,0.746637,-1.56 4554,2.599851\F,0,-3.557524,-0.954949,1.730063\F,0,-6.923277,-0.957165 ,-1.512508\O,0,-0.782778,0.322826,-1.210378\N,0,-2.190305,1.985954,0.8 15396\N,0,1.56514,-1.041409,0.2338\N,0,-1.982447,2.72921,-0.292491\N,0 ,-3.806082,3.4547,0.810805\N,0,8.666788,0.761375,-1.745559\C,0,-1.5039 46,-0.181644,-0.11338\C,0,-0.863045,-1.543068,0.272767\C,0,-1.380798,0 .813997,1.059562\C,0,-2.968587,-0.394123,-0.487053\C,0,-0.774476,-2.47 0804,-0.935616\C,0,0.493389,-1.361061,0.887104\C,0,-3.929601,-0.772986 ,0.443074\C,0,-3.407204,-0.213524,-1.795958\C,0,2.65829,-0.932644,1.06 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\\Version=ES64L-G16RevA.03\HF=-1797.9735382\RMSD=6.357e-09\PG=C01 [X(C 22H17F2N5O1S1)]\\@ ON A TOMBSTONE, "HERE LIES LESTER MOORE, FOUR SLUGS FROM A 44, NO LES, NO MORE". Job cpu time: 1 days 9 hours 19 minutes 19.5 seconds. Elapsed time: 0 days 8 hours 20 minutes 17.9 seconds. File lengths (MBytes): RWF= 5210 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 24 13:31:13 2023.