Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_n-hexane_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-7474.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 7476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_n-hexane_UV.chk ---------------------------------------------------------------------- #n B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n- hexane) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=142,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------------------------------ Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_n-hexane_UV ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73564 -1.72145 2.55627 F -3.57273 -1.09446 1.76974 F -7.06647 -1.19728 -1.35988 O -0.92222 0.27847 -1.3256 N -2.12018 2.07924 0.69142 N 1.55621 -1.02075 0.22475 N -1.81251 2.80214 -0.41923 N -3.43663 3.8332 0.75881 N 8.6937 0.94945 -1.60518 C -1.58359 -0.20859 -0.17211 C -0.88982 -1.56396 0.22378 C -1.42878 0.82693 0.97598 C -3.07382 -0.47171 -0.47771 C -0.80153 -2.52499 -0.97506 C 0.47695 -1.38203 0.84352 C -3.98989 -0.90113 0.48288 C -3.58008 -0.30075 -1.77076 C 2.65917 -0.97503 1.05658 C -5.32707 -1.15149 0.22347 C -4.91563 -0.53862 -2.08583 C -3.09163 2.71402 1.37602 C 2.40065 -1.32154 2.35938 C -5.76438 -0.96033 -1.07692 C 3.96263 -0.57097 0.49892 C -2.63107 3.8398 -0.33353 C 5.14248 -0.63695 1.25837 C 4.04203 -0.10511 -0.82315 C 6.35955 -0.24694 0.72249 C 5.25574 0.28685 -1.36919 C 6.42611 0.22007 -0.59969 C 7.67928 0.62301 -1.15624 H -1.52413 -2.02061 0.98621 H -0.36809 1.04556 1.10323 H -1.82705 0.44315 1.91278 H -0.15683 -2.11142 -1.74906 H -1.79083 -2.70676 -1.39885 H -0.38754 -3.48209 -0.65078 H -1.07286 1.23931 -1.38379 H -2.89755 0.01953 -2.54602 H -5.99615 -1.48111 1.0069 H -5.29179 -0.40224 -3.0914 H -3.50392 2.33607 2.29883 H 3.07603 -1.36184 3.19874 H -2.64054 4.62018 -1.07885 H 5.1174 -1.00324 2.2772 H 3.13834 -0.05414 -1.41549 H 7.26172 -0.30453 1.31862 H 5.30328 0.64589 -2.3898 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735635 -1.721449 2.556266 2 9 0 -3.572734 -1.094456 1.769743 3 9 0 -7.066474 -1.197283 -1.359875 4 8 0 -0.922218 0.278471 -1.325599 5 7 0 -2.120178 2.079239 0.691422 6 7 0 1.556206 -1.020751 0.224750 7 7 0 -1.812506 2.802138 -0.419226 8 7 0 -3.436632 3.833199 0.758806 9 7 0 8.693700 0.949447 -1.605184 10 6 0 -1.583591 -0.208594 -0.172110 11 6 0 -0.889818 -1.563963 0.223784 12 6 0 -1.428778 0.826929 0.975982 13 6 0 -3.073820 -0.471714 -0.477708 14 6 0 -0.801529 -2.524990 -0.975056 15 6 0 0.476948 -1.382033 0.843521 16 6 0 -3.989892 -0.901131 0.482877 17 6 0 -3.580080 -0.300753 -1.770760 18 6 0 2.659167 -0.975026 1.056579 19 6 0 -5.327068 -1.151485 0.223473 20 6 0 -4.915627 -0.538621 -2.085829 21 6 0 -3.091630 2.714024 1.376022 22 6 0 2.400645 -1.321539 2.359376 23 6 0 -5.764379 -0.960334 -1.076923 24 6 0 3.962632 -0.570974 0.498916 25 6 0 -2.631072 3.839802 -0.333531 26 6 0 5.142483 -0.636952 1.258368 27 6 0 4.042028 -0.105113 -0.823146 28 6 0 6.359551 -0.246936 0.722492 29 6 0 5.255742 0.286849 -1.369186 30 6 0 6.426110 0.220065 -0.599686 31 6 0 7.679282 0.623014 -1.156236 32 1 0 -1.524125 -2.020614 0.986205 33 1 0 -0.368087 1.045559 1.103228 34 1 0 -1.827054 0.443154 1.912776 35 1 0 -0.156832 -2.111416 -1.749062 36 1 0 -1.790826 -2.706758 -1.398853 37 1 0 -0.387544 -3.482091 -0.650778 38 1 0 -1.072858 1.239311 -1.383785 39 1 0 -2.897552 0.019531 -2.546022 40 1 0 -5.996152 -1.481110 1.006899 41 1 0 -5.291794 -0.402235 -3.091398 42 1 0 -3.503916 2.336073 2.298830 43 1 0 3.076029 -1.361837 3.198742 44 1 0 -2.640538 4.620180 -1.078849 45 1 0 5.117402 -1.003235 2.277202 46 1 0 3.138343 -0.054144 -1.415493 47 1 0 7.261720 -0.304525 1.318615 48 1 0 5.303281 0.645894 -2.389799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424227 0.000000 3 F 8.745503 4.691620 0.000000 4 O 4.670871 4.300152 6.319091 0.000000 5 N 5.106715 3.653086 6.277680 2.957405 0.000000 6 N 2.569101 5.357094 8.768855 3.199085 4.831513 7 N 5.984097 4.803481 6.669660 2.825424 1.360435 8 N 7.175848 5.032127 6.555174 4.827330 2.194076 9 N 9.369213 12.885382 15.907599 9.643353 11.112641 10 C 3.887361 2.917573 5.696516 1.416045 2.503556 11 C 2.847345 3.131847 6.386980 2.407530 3.873679 12 C 3.698136 2.986356 6.429407 2.419645 1.458523 13 C 5.027801 2.384902 4.152825 2.431273 2.963724 14 C 3.934309 4.154507 6.415639 2.827868 5.070987 15 C 1.765111 4.164194 7.860808 3.069205 4.329966 16 C 5.225176 1.366536 3.598444 3.751356 3.524475 17 C 6.274307 3.628385 3.623194 2.756429 3.722636 18 C 2.550722 6.273712 10.023809 4.480217 5.683662 19 C 6.520978 2.339207 2.352578 4.883349 4.576101 20 C 7.408434 4.120406 2.363681 4.146433 4.730840 21 C 5.976149 3.858885 6.211509 4.235212 1.347349 22 C 1.723645 6.006704 10.172247 5.213491 5.897898 23 C 7.485288 3.595108 1.353388 5.004298 5.064213 24 C 3.996222 7.659685 11.202167 5.283197 6.637866 25 C 7.114292 5.445860 6.789580 4.072770 2.100267 26 C 4.720274 8.742186 12.499112 6.655485 7.774662 27 C 4.996519 8.104719 11.174960 5.004332 6.711043 28 C 6.096339 10.023239 13.619749 7.582538 8.793057 29 C 6.314571 9.471160 12.411275 6.178119 7.865301 30 C 6.790509 10.359490 13.588105 7.384327 8.840957 31 C 8.215437 11.752401 14.859080 8.610064 10.077889 32 H 2.767870 2.380861 6.074504 3.315497 4.153429 33 H 3.314492 3.910712 7.481016 2.606662 2.075548 34 H 3.415693 2.330687 6.391620 3.366440 2.062620 35 H 4.414116 5.008451 6.980706 2.544935 5.231852 36 H 4.795498 3.976772 5.487485 3.109894 5.232924 37 H 3.827078 4.658879 7.094454 3.857860 5.977618 38 H 5.249833 4.651944 6.470007 0.974316 2.471607 39 H 6.501108 4.508067 4.501943 2.336328 3.915067 40 H 6.911965 2.569900 2.612999 5.855039 5.272455 41 H 8.364588 5.202406 2.603798 4.761786 5.525087 42 H 5.873972 3.471772 6.209875 4.902589 2.136459 43 H 2.453475 6.805849 11.121081 6.256696 6.717754 44 H 8.051637 6.452947 7.315105 4.675890 3.140225 45 H 4.448999 8.705418 12.716635 7.148423 8.024893 46 H 4.932320 7.501102 10.268795 4.075153 6.053301 47 H 6.791851 10.872576 14.603714 8.620243 9.700294 48 H 7.136614 9.955614 12.548661 6.326481 8.164321 6 7 8 9 10 6 N 0.000000 7 N 5.135894 0.000000 8 N 6.983873 2.255800 0.000000 9 N 7.627199 10.734026 12.690525 0.000000 10 C 3.267326 3.029517 4.542737 10.441143 0.000000 11 C 2.505616 4.508620 5.991817 10.075027 1.573238 12 C 3.590042 2.448531 3.621644 10.447104 1.553831 13 C 4.715085 3.508909 4.493648 11.906529 1.543828 14 C 3.043219 5.450625 7.097648 10.130555 2.573331 15 C 1.295454 4.933905 6.520884 8.885211 2.579590 16 C 5.553390 4.389647 4.774528 12.986845 2.588223 17 C 5.557148 3.818232 4.848592 12.338399 2.559325 18 C 1.382228 6.036624 7.769586 6.870529 4.483089 19 C 6.884516 5.328822 5.357929 14.294749 3.880612 20 C 6.888820 4.854647 5.421456 13.698874 3.856644 21 C 6.072590 2.206091 1.323833 12.283946 3.634913 22 C 2.315206 6.517360 7.950280 7.776738 4.849866 23 C 7.435655 5.496004 5.636157 14.593230 4.343131 24 C 2.463403 6.750784 8.614719 5.396473 5.598409 25 C 6.439717 1.324440 1.357266 11.756773 4.184828 26 C 3.751940 7.938106 9.686745 4.829879 6.889835 27 C 2.848823 6.549109 8.599025 4.833398 5.664110 28 C 4.890671 8.796754 10.611975 3.506802 7.993453 29 C 4.235211 7.562356 9.626127 3.509172 6.960958 30 C 5.092670 8.635651 10.591219 2.585535 8.032551 31 C 6.488540 9.766566 11.727584 1.156355 9.352053 32 H 3.326857 5.031634 6.162509 10.951735 2.151429 33 H 2.957070 2.736747 4.159992 9.458368 2.162600 34 H 4.054491 3.317115 3.926168 11.104893 2.197908 35 H 2.831957 5.352825 7.237744 9.365976 2.853621 36 H 4.084278 5.595362 7.080622 11.105660 2.790819 37 H 3.256211 6.447920 8.049679 10.149799 3.517874 38 H 3.821942 1.979869 4.111737 9.773367 1.955872 39 H 5.347460 3.666536 5.075092 11.666492 2.722865 40 H 7.606694 6.154912 5.903776 15.116955 4.741314 41 H 7.633774 5.432675 6.017026 14.129045 4.723400 42 H 6.416768 3.235106 2.148857 12.881999 4.033426 43 H 3.357206 7.370628 8.680809 7.744544 5.865550 44 H 7.150674 2.103810 2.151762 11.925446 5.025572 45 H 4.110351 8.353156 9.943245 5.628125 7.178711 46 H 2.475456 5.801879 7.941619 5.648466 4.885337 47 H 5.853410 9.747462 11.484288 3.488784 8.970562 48 H 4.863553 7.692007 9.821339 3.493237 7.285417 11 12 13 14 15 11 C 0.000000 12 C 2.563717 0.000000 13 C 2.540662 2.550657 0.000000 14 C 1.539021 3.928785 3.102677 0.000000 15 C 1.511695 2.920420 3.896445 2.499615 0.000000 16 C 3.180713 3.128682 1.395102 3.863696 4.507104 17 C 3.579304 3.666655 1.399111 3.647015 4.946019 18 C 3.692653 4.468202 5.956047 4.301900 2.230051 19 C 4.456380 4.435883 2.455783 4.878882 5.841593 20 C 4.753186 4.837099 2.445973 4.701625 6.194538 21 C 4.947403 2.546809 3.685859 6.182184 5.458570 22 C 3.930225 4.603713 6.224228 4.777096 2.449916 23 C 5.081097 5.119196 2.799449 5.204652 6.543707 24 C 4.960645 5.590083 7.104597 5.356118 3.595353 25 C 5.704668 3.498248 4.336587 6.653522 6.189733 26 C 6.190183 6.738261 8.399339 6.624511 4.742833 27 C 5.248563 5.833977 7.133654 5.416542 4.137402 28 C 7.384891 7.866099 9.512071 7.704042 5.992338 29 C 6.612939 7.104527 8.411406 6.689717 5.524320 30 C 7.575200 8.034319 9.525865 7.740478 6.327882 31 C 8.950799 9.356532 10.829960 9.048034 7.739048 32 H 1.091861 2.849157 2.635088 2.150136 2.105336 33 H 2.802718 1.090438 3.481733 4.154029 2.583551 34 H 2.785610 1.087883 2.847073 4.266281 3.127785 35 H 2.174648 4.204472 3.579634 1.088927 2.766797 36 H 2.179621 4.272922 2.736787 1.091491 3.453395 37 H 2.167107 4.722094 4.038366 1.092054 2.718551 38 H 3.236685 2.421825 2.784319 3.796135 3.772829 39 H 3.769652 3.900474 2.133147 3.651826 4.984038 40 H 5.166699 5.117510 3.429718 5.657026 6.475919 41 H 5.631824 5.742588 3.428646 5.398840 7.051381 42 H 5.133187 2.886804 3.972130 6.453771 5.638219 43 H 4.961771 5.479475 7.220059 5.814548 3.507520 44 H 6.557858 4.481009 5.145531 7.378766 7.031414 45 H 6.373196 6.920632 8.658416 6.922909 4.871626 46 H 4.603571 5.230109 6.296410 4.671366 3.734897 47 H 8.320602 8.770538 10.491812 8.672219 6.886209 48 H 7.075928 7.528737 8.664927 7.023155 6.153075 16 17 18 19 20 16 C 0.000000 17 C 2.367969 0.000000 18 C 6.674173 6.883073 0.000000 19 C 1.384921 2.784363 8.031510 0.000000 20 C 2.754387 1.392672 8.212349 2.424410 0.000000 21 C 3.830656 4.385168 6.839795 4.611693 5.088328 22 C 6.673601 7.339557 1.372656 8.019261 8.596548 23 C 2.363321 2.384873 8.689544 1.385211 1.384237 24 C 7.959391 7.881431 1.474200 9.311895 9.246915 25 C 4.998936 4.484466 7.287085 5.700140 5.240260 26 C 9.169048 9.239684 2.514333 10.533150 10.599948 27 C 8.176251 7.683279 2.490466 9.485266 9.056593 28 C 10.372866 10.247705 3.786102 11.732190 11.623312 29 C 9.503851 8.864440 3.770791 10.798205 10.229943 30 C 10.531957 10.087939 4.285011 11.861532 11.463822 31 C 11.881891 11.313895 5.714179 13.199151 12.682479 32 H 2.754376 3.845222 4.312556 3.974861 4.809988 33 H 4.158354 4.515447 3.639946 5.494767 5.775797 34 H 2.920545 4.146678 4.782310 4.200799 5.147039 35 H 4.597683 3.872673 4.134350 5.616378 5.023268 36 H 3.411318 3.021358 5.369402 4.189967 3.864859 37 H 4.574215 4.644088 4.299173 5.531269 5.588105 38 H 4.071241 2.967778 4.978622 5.137848 4.291944 39 H 3.348889 1.081415 6.696641 3.865738 2.143814 40 H 2.153150 3.866010 8.670244 1.081703 3.408927 41 H 3.836572 2.164335 8.986188 3.398675 1.082253 42 H 3.743441 4.849764 7.105643 4.449051 5.429736 43 H 7.583892 8.374105 2.216362 8.916755 9.616181 44 H 5.894457 5.057377 7.997078 6.498123 5.727414 45 H 9.282932 9.619026 2.744747 10.645503 10.950506 46 H 7.425155 6.732328 2.681189 8.692155 8.096326 47 H 11.298370 11.273370 4.658511 12.664686 12.646455 48 H 9.849295 8.955080 4.636404 11.093425 10.291820 21 22 23 24 25 21 C 0.000000 22 C 6.886061 0.000000 23 C 5.163471 8.866016 0.000000 24 C 7.830909 2.542531 9.861522 0.000000 25 C 2.098109 7.694762 5.780272 7.976518 0.000000 26 C 8.890641 3.032912 11.158754 1.404695 9.110633 27 C 7.979533 3.781835 9.846899 1.403987 7.767390 28 C 9.925684 4.416684 12.277480 2.429034 9.932166 29 C 9.116247 4.963936 11.094321 2.428538 8.711940 30 C 10.035469 5.228476 12.256799 2.810942 9.757350 31 C 11.260426 6.633613 13.536813 4.240121 10.831804 32 H 5.002582 4.216411 4.833264 5.695912 6.108315 33 H 3.205601 3.853172 6.156024 4.661920 3.872102 34 H 2.654074 4.602937 5.139125 6.045488 4.150850 35 H 6.454770 4.903454 5.763796 4.939266 6.598681 36 H 6.227110 5.797547 4.352328 6.423813 6.685684 37 H 7.057750 4.637134 5.954092 5.359144 7.664475 38 H 3.723809 5.712655 5.190662 5.672553 3.208367 39 H 4.762393 7.343861 3.367059 7.528776 4.422737 40 H 5.115823 8.506518 2.160380 10.013180 6.436818 41 H 5.874490 9.472575 2.143110 9.927901 5.716655 42 H 1.079074 6.945908 5.231797 8.212183 3.154740 43 H 7.614130 1.078101 9.828292 2.949676 8.491466 44 H 3.140590 8.516980 6.395352 8.546302 1.079156 45 H 9.056398 2.736574 11.387061 2.163942 9.503146 46 H 7.366673 4.049707 8.955125 2.147447 7.044119 47 H 10.784563 5.074204 13.260767 3.409822 10.852298 48 H 9.430435 5.903453 11.260405 3.409220 8.796775 26 27 28 29 30 26 C 0.000000 27 C 2.413826 0.000000 28 C 1.385832 2.789269 0.000000 29 C 2.787521 1.387406 2.424549 0.000000 30 C 2.415479 2.416510 1.403807 1.402267 0.000000 31 C 3.721985 3.724344 2.455223 2.455993 1.429180 32 H 6.814122 6.158324 8.085037 7.539154 8.410822 33 H 5.763792 4.948139 6.861240 6.189986 7.052834 34 H 7.083031 6.498614 8.301416 7.807798 8.630003 35 H 6.269084 4.744786 7.214438 5.932279 7.077570 36 H 7.708158 6.412658 8.773795 7.656153 8.759167 37 H 6.505448 5.572683 7.607588 6.824053 7.754641 38 H 7.009408 5.318256 7.866768 6.399889 7.608429 39 H 8.918885 7.151336 9.820802 8.242124 9.526758 40 H 11.173407 10.295994 12.420446 11.635144 12.640716 41 H 11.307064 9.610072 12.260657 10.709406 11.996048 42 H 9.202264 8.523344 10.317207 9.715208 10.558613 43 H 2.925875 4.322973 4.261025 5.323089 5.305988 44 H 9.678607 8.188435 10.389189 9.011842 10.089337 45 H 1.082966 3.402236 2.128860 3.870349 3.389051 46 H 3.392016 1.081721 3.870960 2.145180 3.398550 47 H 2.145997 3.872121 1.082861 3.405576 2.157155 48 H 3.870487 2.146898 3.405761 1.082970 2.155593 31 32 33 34 35 31 C 0.000000 32 H 9.812315 0.000000 33 H 8.369222 3.278953 0.000000 34 H 9.991076 2.649614 1.773935 0.000000 35 H 8.320651 3.059317 4.259892 4.767025 0.000000 36 H 10.041374 2.496082 4.729110 4.570574 1.773983 37 H 9.065377 2.471324 4.855567 4.904238 1.771498 38 H 8.776762 4.055565 2.592195 3.474189 3.492836 39 H 10.684808 4.304082 4.557187 4.605030 3.561969 40 H 14.004427 4.504500 6.169964 4.680255 6.487701 41 H 13.154649 5.782848 6.628264 6.144987 5.575930 42 H 11.829453 4.962185 3.595596 2.558133 6.882482 43 H 6.640437 5.146914 4.695601 5.380699 5.957686 44 H 11.067159 7.043506 4.764809 5.201838 7.206411 45 H 4.582184 6.841901 5.972132 7.102839 6.727289 46 H 4.598465 5.601229 4.455149 5.998320 3.898950 47 H 2.675738 8.958043 7.751327 9.138811 8.228634 48 H 2.677234 8.069767 6.672734 8.330362 6.150296 36 37 38 39 40 36 H 0.000000 37 H 1.769169 0.000000 38 H 4.010881 4.826861 0.000000 39 H 3.158083 4.706745 2.483579 0.000000 40 H 4.997462 6.181286 6.111864 4.947372 0.000000 41 H 4.520211 6.284410 4.838392 2.491529 4.296060 42 H 6.483647 7.229315 4.546931 5.404316 4.738271 43 H 6.828834 5.595589 6.706623 8.402033 9.333963 44 H 7.382983 8.420571 3.739102 4.835765 7.268853 45 H 8.008682 6.709860 7.533336 9.410049 11.196121 46 H 5.597620 4.976695 4.405479 6.141299 9.557364 47 H 9.752125 8.513911 8.896718 10.874339 13.313628 48 H 7.908768 7.242233 6.482234 8.226202 11.989115 41 42 43 44 45 41 H 0.000000 42 H 6.304712 0.000000 43 H 10.512239 7.601319 0.000000 44 H 6.025294 4.167887 9.314583 0.000000 45 H 11.727507 9.245462 2.268267 10.152414 0.000000 46 H 8.602153 7.976775 4.796364 7.440302 4.295747 47 H 13.305956 11.128005 4.708800 11.316151 2.450548 48 H 10.669884 10.119618 6.342194 8.978742 4.953289 46 47 48 46 H 0.000000 47 H 4.953814 0.000000 48 H 2.475133 4.300130 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): 0.2705240 0.0618666 0.0588114 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 3075.2948386883 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: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.31D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.30D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3560 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3756. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3560 233. Error on total polarization charges = 0.01085 SCF Done: E(RB3LYP) = -1795.85920673 A.U. after 16 cycles NFock= 16 Conv=0.36D-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 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 0.11151217D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 42503088. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3560 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3756. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3560 233. 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 7 New state 6 was old state 8 New state 7 was old state 4 New state 8 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 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 136 NMult 120 NNew 16 Iteration 7 Dimension 140 NMult 136 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 2.2657 0.6918 -1.1439 6.9205 0.6876 2 -0.7679 -0.0153 -0.2007 0.6302 0.0693 3 -0.8327 -0.1369 0.0989 0.7220 0.0838 4 0.5277 0.0023 0.0727 0.2838 0.0333 5 0.6063 0.0760 -0.0639 0.3775 0.0449 6 0.0995 -0.0985 0.2187 0.0674 0.0084 7 0.6846 0.1234 -0.1865 0.5187 0.0651 8 0.0015 -0.0804 0.0902 0.0146 0.0018 9 0.5848 0.3149 -0.5815 0.7793 0.0999 10 -0.3039 -0.0773 0.3586 0.2269 0.0293 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3375 -0.1030 0.1705 0.1536 0.6869 2 0.1261 0.0024 0.0334 0.0170 0.0688 3 0.1448 0.0240 -0.0169 0.0218 0.0836 4 -0.0930 -0.0003 -0.0137 0.0088 0.0334 5 -0.1084 -0.0131 0.0114 0.0120 0.0450 6 -0.0185 0.0179 -0.0412 0.0024 0.0085 7 -0.1289 -0.0235 0.0350 0.0184 0.0651 8 0.0009 0.0121 -0.0176 0.0005 0.0016 9 -0.1122 -0.0613 0.1113 0.0287 0.0996 10 0.0586 0.0148 -0.0707 0.0086 0.0297 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1264 -1.5011 -1.1532 2 -0.1759 0.5514 0.4292 3 -0.2163 0.5043 0.4903 4 0.1699 -0.6889 -0.4145 5 -0.1981 -0.3964 -0.3057 6 -0.0532 0.0708 0.0994 7 0.0908 -0.7173 -0.5030 8 -0.2307 0.3632 0.3621 9 0.0928 -1.7925 -0.7305 10 -0.0028 0.5439 0.3986 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.2403 0.3121 0.5558 -0.6196 1.1182 -0.3173 2 0.8642 -0.0630 0.1866 0.0086 -0.0761 -0.1567 3 1.1333 -0.1002 0.0741 0.1416 -0.4311 -0.0250 4 0.3631 0.0563 -0.3792 -0.0838 0.5602 0.2593 5 -0.9438 0.0323 -0.0281 -0.0957 0.2890 0.1123 6 0.3187 -0.0696 0.1116 0.0372 0.0744 0.0139 7 -1.3791 0.1007 -0.0248 -0.2456 0.5096 0.0175 8 -0.0412 -0.1053 0.0175 0.1003 -0.3382 0.0141 9 -0.9517 0.1040 0.0201 -0.4086 1.3965 -0.0273 10 1.1443 -0.1032 0.0455 0.2232 -0.0893 0.0761 <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 -77.4993 139.3463 -59.2733 0.8579 89.96 2 34.5142 -59.7964 -2.7905 -9.3576 93.99 3 23.9733 -82.9799 -52.7149 -37.2405 104.65 4 14.5889 -70.9831 16.7756 -13.2062 97.34 5 8.6925 13.6529 69.3846 30.5767 66.92 6 -10.8226 -3.4889 7.2900 -2.3405 106.60 7 4.7862 -43.1611 -8.5979 -15.6576 96.01 8 0.6302 -8.9839 0.1577 -2.7320 100.50 9 126.1780 -79.3743 19.8125 22.2054 86.84 10 -63.1539 -14.7923 3.8150 -24.7104 108.90 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) 1 202.5620 734.3329 -932.8470 1.3493 2 -95.5064 5.9656 60.8973 -9.5478 3 -127.3976 48.8048 -34.2981 -37.6303 4 -63.3996 1.1278 21.2967 -13.6584 5 84.9509 21.2977 -13.8104 30.8128 6 3.7403 4.9314 -15.3667 -2.2317 7 -43.9638 62.6085 -66.3467 -15.9007 8 0.2463 20.6369 -23.0937 -0.7368 9 -38.3913 399.2248 -300.4151 20.1395 10 -0.6076 29.7305 -101.0942 -23.9904 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7646 -0.0712 -0.1951 1.0309 0.6873 2 -0.0968 0.0000 -0.0067 0.1036 0.0690 3 -0.1206 -0.0033 -0.0017 0.1255 0.0837 4 -0.0491 0.0000 -0.0010 0.0501 0.0334 5 -0.0657 -0.0010 -0.0007 0.0674 0.0450 6 -0.0018 -0.0018 -0.0090 0.0126 0.0084 7 -0.0882 -0.0029 -0.0065 0.0976 0.0651 8 0.0000 -0.0010 -0.0016 0.0026 0.0017 9 -0.0656 -0.0193 -0.0647 0.1496 0.0998 10 -0.0178 -0.0011 -0.0253 0.0443 0.0295 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0556 eV 305.71 nm f=0.6876 =0.000 113 -> 114 0.69948 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.71016579 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 4.4868 eV 276.33 nm f=0.0693 =0.000 110 -> 114 0.33857 111 -> 114 0.10424 113 -> 115 0.56515 113 -> 117 -0.17422 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7354 eV 261.82 nm f=0.0838 =0.000 108 -> 114 0.16350 109 -> 114 0.25447 112 -> 114 0.60241 113 -> 115 0.12686 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7923 eV 258.72 nm f=0.0333 =0.000 107 -> 114 0.12589 110 -> 114 0.39358 112 -> 114 0.15450 113 -> 115 -0.35436 113 -> 117 -0.32848 113 -> 118 -0.18322 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8605 eV 255.09 nm f=0.0449 =0.000 105 -> 114 0.11242 108 -> 114 0.27376 109 -> 114 0.51333 109 -> 115 0.10900 112 -> 114 -0.31185 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0620 eV 244.93 nm f=0.0084 =0.000 112 -> 116 0.16698 113 -> 116 0.65072 113 -> 120 0.10521 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1215 eV 242.08 nm f=0.0651 =0.000 107 -> 114 -0.10919 108 -> 114 -0.13671 111 -> 114 0.65958 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1396 eV 241.23 nm f=0.0018 =0.000 113 -> 117 -0.16163 113 -> 118 0.10744 113 -> 119 -0.21190 113 -> 120 0.59898 113 -> 122 0.11099 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2333 eV 236.91 nm f=0.0999 =0.000 107 -> 114 -0.23167 108 -> 114 -0.16797 109 -> 114 0.15765 110 -> 114 0.34737 112 -> 115 -0.12744 112 -> 116 0.19394 113 -> 116 -0.13713 113 -> 117 0.33480 113 -> 120 0.12438 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2708 eV 235.23 nm f=0.0293 =0.000 107 -> 114 0.19437 108 -> 114 0.14653 109 -> 114 -0.10240 110 -> 114 -0.13440 111 -> 114 0.14599 111 -> 115 -0.12456 111 -> 117 -0.16117 111 -> 118 0.18192 112 -> 116 0.41703 113 -> 116 -0.15343 113 -> 118 -0.25203 113 -> 119 -0.13118 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90234 -24.71797 -24.70911 -19.13587 -14.42398 Alpha occ. eigenvalues -- -14.36238 -14.33120 -14.32503 -14.31994 -10.28804 Alpha occ. eigenvalues -- -10.28341 -10.27578 -10.25848 -10.25804 -10.24258 Alpha occ. eigenvalues -- -10.23940 -10.23383 -10.22792 -10.22203 -10.21936 Alpha occ. eigenvalues -- -10.21598 -10.21537 -10.21074 -10.20662 -10.20553 Alpha occ. eigenvalues -- -10.20498 -10.20346 -10.20068 -10.19836 -10.19494 Alpha occ. eigenvalues -- -10.17162 -7.98768 -5.95034 -5.94685 -5.94417 Alpha occ. eigenvalues -- -1.25321 -1.24636 -1.10506 -1.04944 -0.98830 Alpha occ. eigenvalues -- -0.92848 -0.92222 -0.89610 -0.88976 -0.86838 Alpha occ. eigenvalues -- -0.83828 -0.81980 -0.81149 -0.78764 -0.78184 Alpha occ. eigenvalues -- -0.77715 -0.76049 -0.74181 -0.68784 -0.67076 Alpha occ. eigenvalues -- -0.65663 -0.65328 -0.65250 -0.64089 -0.62315 Alpha occ. eigenvalues -- -0.61698 -0.60338 -0.58599 -0.57305 -0.56255 Alpha occ. eigenvalues -- -0.55709 -0.55105 -0.53923 -0.53094 -0.51684 Alpha occ. eigenvalues -- -0.51273 -0.50328 -0.49404 -0.49034 -0.48660 Alpha occ. eigenvalues -- -0.48024 -0.47322 -0.46860 -0.46371 -0.45717 Alpha occ. eigenvalues -- -0.45488 -0.45113 -0.44825 -0.44478 -0.44021 Alpha occ. eigenvalues -- -0.42890 -0.41794 -0.41457 -0.41034 -0.40455 Alpha occ. eigenvalues -- -0.39603 -0.38861 -0.38613 -0.38282 -0.38000 Alpha occ. eigenvalues -- -0.37667 -0.37635 -0.37248 -0.36527 -0.36230 Alpha occ. eigenvalues -- -0.34545 -0.34246 -0.31834 -0.31005 -0.30762 Alpha occ. eigenvalues -- -0.30509 -0.29725 -0.29146 -0.28837 -0.28388 Alpha occ. eigenvalues -- -0.28202 -0.26932 -0.24312 Alpha virt. eigenvalues -- -0.08089 -0.05115 -0.04176 -0.03523 -0.02949 Alpha virt. eigenvalues -- -0.02695 -0.02018 -0.01479 -0.00410 -0.00179 Alpha virt. eigenvalues -- 0.00309 0.00514 0.00863 0.01151 0.01457 Alpha virt. eigenvalues -- 0.01780 0.01935 0.02079 0.02107 0.02262 Alpha virt. eigenvalues -- 0.02757 0.02997 0.03740 0.04114 0.04175 Alpha virt. eigenvalues -- 0.04565 0.04682 0.04817 0.05000 0.05798 Alpha virt. eigenvalues -- 0.06018 0.06301 0.06433 0.07026 0.07149 Alpha virt. eigenvalues -- 0.07525 0.07698 0.07784 0.08224 0.08435 Alpha virt. eigenvalues -- 0.08733 0.08843 0.09061 0.09459 0.09763 Alpha virt. eigenvalues -- 0.10001 0.10117 0.10442 0.10546 0.10728 Alpha virt. eigenvalues -- 0.10821 0.11233 0.11346 0.11556 0.11708 Alpha virt. eigenvalues -- 0.11745 0.11881 0.12048 0.12326 0.12430 Alpha virt. eigenvalues -- 0.12589 0.12699 0.12875 0.12932 0.13295 Alpha virt. eigenvalues -- 0.13468 0.13549 0.13891 0.13957 0.14227 Alpha virt. eigenvalues -- 0.14439 0.14637 0.14793 0.15200 0.15406 Alpha virt. eigenvalues -- 0.15539 0.15658 0.15827 0.16016 0.16189 Alpha virt. eigenvalues -- 0.16288 0.16695 0.17025 0.17073 0.17229 Alpha virt. eigenvalues -- 0.17363 0.17700 0.17876 0.18140 0.18435 Alpha virt. eigenvalues -- 0.18709 0.18958 0.19155 0.19232 0.19285 Alpha virt. eigenvalues -- 0.19800 0.19852 0.20363 0.20430 0.20695 Alpha virt. eigenvalues -- 0.21107 0.21197 0.21702 0.21865 0.21955 Alpha virt. eigenvalues -- 0.22308 0.22373 0.22763 0.22880 0.23216 Alpha virt. eigenvalues -- 0.23250 0.23605 0.23696 0.23834 0.24187 Alpha virt. eigenvalues -- 0.24324 0.24975 0.25131 0.25189 0.25348 Alpha virt. eigenvalues -- 0.25503 0.25564 0.25888 0.26023 0.26345 Alpha virt. eigenvalues -- 0.26435 0.26644 0.26961 0.27204 0.27246 Alpha virt. eigenvalues -- 0.27460 0.27573 0.27896 0.27986 0.28212 Alpha virt. eigenvalues -- 0.28578 0.28712 0.28803 0.29204 0.29495 Alpha virt. eigenvalues -- 0.29860 0.29902 0.30113 0.30242 0.30637 Alpha virt. eigenvalues -- 0.30854 0.31082 0.31438 0.31660 0.31872 Alpha virt. eigenvalues -- 0.32173 0.32589 0.32820 0.33060 0.33150 Alpha virt. eigenvalues -- 0.33753 0.33888 0.34043 0.34449 0.34871 Alpha virt. eigenvalues -- 0.35011 0.35595 0.35638 0.35852 0.36074 Alpha virt. eigenvalues -- 0.36469 0.36778 0.36914 0.37463 0.37844 Alpha virt. eigenvalues -- 0.37965 0.38438 0.38510 0.38762 0.39182 Alpha virt. eigenvalues -- 0.39483 0.39779 0.39887 0.40097 0.40573 Alpha virt. eigenvalues -- 0.40730 0.40905 0.41356 0.41606 0.42056 Alpha virt. eigenvalues -- 0.42146 0.42603 0.42886 0.43061 0.43556 Alpha virt. eigenvalues -- 0.43964 0.44025 0.44696 0.45020 0.45278 Alpha virt. eigenvalues -- 0.45479 0.45557 0.45870 0.46309 0.46693 Alpha virt. eigenvalues -- 0.46878 0.47045 0.47715 0.47979 0.48212 Alpha virt. eigenvalues -- 0.48966 0.49136 0.49235 0.49660 0.50226 Alpha virt. eigenvalues -- 0.50423 0.51057 0.51261 0.51475 0.51775 Alpha virt. eigenvalues -- 0.52476 0.52743 0.52983 0.53146 0.53610 Alpha virt. eigenvalues -- 0.54079 0.54700 0.54899 0.55033 0.55223 Alpha virt. eigenvalues -- 0.55776 0.55926 0.56268 0.56617 0.57311 Alpha virt. eigenvalues -- 0.57548 0.57833 0.57947 0.58140 0.58526 Alpha virt. eigenvalues -- 0.58839 0.59152 0.59666 0.60159 0.60347 Alpha virt. eigenvalues -- 0.60499 0.60908 0.61328 0.61940 0.62086 Alpha virt. eigenvalues -- 0.62350 0.62753 0.63032 0.63166 0.63689 Alpha virt. eigenvalues -- 0.64457 0.64483 0.64725 0.64957 0.65199 Alpha virt. eigenvalues -- 0.65685 0.66118 0.66373 0.66749 0.67093 Alpha virt. eigenvalues -- 0.67381 0.67526 0.67602 0.68098 0.68719 Alpha virt. eigenvalues -- 0.69003 0.69363 0.69615 0.70044 0.70241 Alpha virt. eigenvalues -- 0.70421 0.70944 0.71330 0.71710 0.72370 Alpha virt. eigenvalues -- 0.72435 0.72715 0.72896 0.73203 0.73537 Alpha virt. eigenvalues -- 0.74063 0.74114 0.74347 0.74747 0.75174 Alpha virt. eigenvalues -- 0.75586 0.75711 0.76146 0.76246 0.76388 Alpha virt. eigenvalues -- 0.76661 0.77044 0.77405 0.77592 0.77719 Alpha virt. eigenvalues -- 0.78247 0.78976 0.79158 0.79306 0.79709 Alpha virt. eigenvalues -- 0.79898 0.80146 0.80325 0.80971 0.81433 Alpha virt. eigenvalues -- 0.81921 0.82316 0.82994 0.83111 0.83319 Alpha virt. eigenvalues -- 0.83597 0.83896 0.84254 0.84764 0.85395 Alpha virt. eigenvalues -- 0.85493 0.86042 0.86513 0.86900 0.87168 Alpha virt. eigenvalues -- 0.87612 0.87740 0.88312 0.88344 0.88743 Alpha virt. eigenvalues -- 0.88890 0.89658 0.89731 0.90224 0.90278 Alpha virt. eigenvalues -- 0.90692 0.90771 0.91110 0.91201 0.91559 Alpha virt. eigenvalues -- 0.91788 0.92232 0.92554 0.92692 0.92962 Alpha virt. eigenvalues -- 0.93438 0.94205 0.94646 0.94832 0.95172 Alpha virt. eigenvalues -- 0.95250 0.95876 0.96162 0.96470 0.96892 Alpha virt. eigenvalues -- 0.97066 0.97531 0.97716 0.98456 0.98620 Alpha virt. eigenvalues -- 0.99456 0.99710 0.99929 1.00426 1.00497 Alpha virt. eigenvalues -- 1.00813 1.01530 1.01907 1.02123 1.02362 Alpha virt. eigenvalues -- 1.03469 1.03802 1.04424 1.05055 1.05434 Alpha virt. eigenvalues -- 1.05574 1.06279 1.06554 1.06699 1.07531 Alpha virt. eigenvalues -- 1.07815 1.08503 1.08949 1.09449 1.10028 Alpha virt. eigenvalues -- 1.10239 1.10711 1.11537 1.11895 1.12393 Alpha virt. eigenvalues -- 1.12687 1.12909 1.14050 1.14248 1.14678 Alpha virt. eigenvalues -- 1.15347 1.15861 1.16457 1.16896 1.17562 Alpha virt. eigenvalues -- 1.18112 1.18243 1.18773 1.19341 1.19710 Alpha virt. eigenvalues -- 1.20136 1.20257 1.20806 1.21788 1.21968 Alpha virt. eigenvalues -- 1.22324 1.22584 1.23348 1.23680 1.24990 Alpha virt. eigenvalues -- 1.25138 1.26134 1.26734 1.26825 1.27427 Alpha virt. eigenvalues -- 1.27616 1.27807 1.28185 1.28655 1.29236 Alpha virt. eigenvalues -- 1.30385 1.30874 1.31503 1.32256 1.32518 Alpha virt. eigenvalues -- 1.33239 1.33446 1.34064 1.34434 1.35218 Alpha virt. eigenvalues -- 1.35695 1.36335 1.36702 1.37125 1.38011 Alpha virt. eigenvalues -- 1.38738 1.39284 1.40479 1.40832 1.41683 Alpha virt. eigenvalues -- 1.41777 1.42100 1.42781 1.43165 1.43284 Alpha virt. eigenvalues -- 1.43990 1.44394 1.44630 1.45180 1.45401 Alpha virt. eigenvalues -- 1.46260 1.46727 1.46886 1.47746 1.48488 Alpha virt. eigenvalues -- 1.49715 1.50883 1.51119 1.51615 1.52198 Alpha virt. eigenvalues -- 1.53111 1.53380 1.53790 1.53981 1.54287 Alpha virt. eigenvalues -- 1.55713 1.56256 1.56610 1.57257 1.58578 Alpha virt. eigenvalues -- 1.58906 1.59491 1.60208 1.60426 1.61086 Alpha virt. eigenvalues -- 1.62935 1.63214 1.64419 1.64862 1.65759 Alpha virt. eigenvalues -- 1.66130 1.67175 1.68262 1.68770 1.69718 Alpha virt. eigenvalues -- 1.70416 1.71850 1.72214 1.73116 1.73563 Alpha virt. eigenvalues -- 1.74425 1.75709 1.76031 1.76946 1.77371 Alpha virt. eigenvalues -- 1.77529 1.78768 1.79239 1.80022 1.80903 Alpha virt. eigenvalues -- 1.82084 1.83347 1.83674 1.84935 1.85531 Alpha virt. eigenvalues -- 1.86801 1.87210 1.87918 1.89564 1.89978 Alpha virt. eigenvalues -- 1.90569 1.90890 1.91998 1.92419 1.93978 Alpha virt. eigenvalues -- 1.94296 1.94766 1.96232 1.96660 1.97225 Alpha virt. eigenvalues -- 1.98185 1.99613 2.00361 2.00885 2.01297 Alpha virt. eigenvalues -- 2.02279 2.02945 2.04378 2.05316 2.05922 Alpha virt. eigenvalues -- 2.06127 2.07178 2.08031 2.08323 2.09589 Alpha virt. eigenvalues -- 2.10620 2.10984 2.12428 2.13502 2.15442 Alpha virt. eigenvalues -- 2.15663 2.16232 2.17335 2.18051 2.19413 Alpha virt. eigenvalues -- 2.21019 2.22225 2.23488 2.24387 2.24980 Alpha virt. eigenvalues -- 2.26470 2.27525 2.28134 2.29239 2.30735 Alpha virt. eigenvalues -- 2.31286 2.32444 2.33404 2.34341 2.35003 Alpha virt. eigenvalues -- 2.36255 2.37443 2.38110 2.39087 2.41129 Alpha virt. eigenvalues -- 2.41770 2.42552 2.45113 2.45270 2.46443 Alpha virt. eigenvalues -- 2.46792 2.48107 2.48384 2.48933 2.50750 Alpha virt. eigenvalues -- 2.51788 2.52250 2.54631 2.55215 2.55638 Alpha virt. eigenvalues -- 2.56372 2.57388 2.57459 2.60357 2.61389 Alpha virt. eigenvalues -- 2.62426 2.62954 2.64633 2.65606 2.66016 Alpha virt. eigenvalues -- 2.68192 2.70470 2.72453 2.73922 2.75472 Alpha virt. eigenvalues -- 2.76695 2.77038 2.78722 2.80036 2.82096 Alpha virt. eigenvalues -- 2.82353 2.83846 2.85112 2.85611 2.86751 Alpha virt. eigenvalues -- 2.87515 2.87687 2.88455 2.88935 2.89449 Alpha virt. eigenvalues -- 2.89777 2.92197 2.92481 2.93145 2.93919 Alpha virt. eigenvalues -- 2.94054 2.94976 2.95444 2.96841 2.98158 Alpha virt. eigenvalues -- 2.98450 3.00802 3.01612 3.02606 3.03373 Alpha virt. eigenvalues -- 3.05239 3.06262 3.07662 3.08137 3.08839 Alpha virt. eigenvalues -- 3.10880 3.11079 3.12143 3.12633 3.13727 Alpha virt. eigenvalues -- 3.14050 3.14297 3.15337 3.16627 3.16735 Alpha virt. eigenvalues -- 3.17443 3.17777 3.19357 3.20980 3.21730 Alpha virt. eigenvalues -- 3.22697 3.22792 3.23161 3.25886 3.26024 Alpha virt. eigenvalues -- 3.26579 3.28488 3.28898 3.29935 3.30424 Alpha virt. eigenvalues -- 3.30992 3.32351 3.32479 3.33662 3.34055 Alpha virt. eigenvalues -- 3.34840 3.35291 3.36317 3.36788 3.37448 Alpha virt. eigenvalues -- 3.38214 3.38584 3.39170 3.39564 3.40948 Alpha virt. eigenvalues -- 3.41234 3.41468 3.41744 3.42414 3.42996 Alpha virt. eigenvalues -- 3.43722 3.44340 3.44924 3.45165 3.45377 Alpha virt. eigenvalues -- 3.46054 3.46847 3.47472 3.47838 3.48457 Alpha virt. eigenvalues -- 3.48689 3.49029 3.49264 3.50372 3.50856 Alpha virt. eigenvalues -- 3.51953 3.53350 3.54619 3.54766 3.55297 Alpha virt. eigenvalues -- 3.56574 3.56792 3.57407 3.58327 3.58592 Alpha virt. eigenvalues -- 3.59099 3.59599 3.59867 3.60042 3.61292 Alpha virt. eigenvalues -- 3.61590 3.62471 3.62630 3.63023 3.64307 Alpha virt. eigenvalues -- 3.64792 3.65334 3.65617 3.65749 3.66088 Alpha virt. eigenvalues -- 3.66570 3.67427 3.68115 3.68577 3.68978 Alpha virt. eigenvalues -- 3.69675 3.70378 3.70689 3.71676 3.72407 Alpha virt. eigenvalues -- 3.73563 3.73642 3.74004 3.75588 3.76081 Alpha virt. eigenvalues -- 3.76397 3.77338 3.77657 3.78310 3.79237 Alpha virt. eigenvalues -- 3.81192 3.82022 3.82492 3.82846 3.83706 Alpha virt. eigenvalues -- 3.84044 3.84859 3.85723 3.86824 3.87385 Alpha virt. eigenvalues -- 3.88639 3.89029 3.90178 3.90629 3.91787 Alpha virt. eigenvalues -- 3.92767 3.94619 3.96006 3.96718 3.97247 Alpha virt. eigenvalues -- 3.97946 3.98999 4.00015 4.00784 4.02517 Alpha virt. eigenvalues -- 4.03425 4.04311 4.05261 4.05914 4.06846 Alpha virt. eigenvalues -- 4.07558 4.07748 4.08472 4.09887 4.11536 Alpha virt. eigenvalues -- 4.11972 4.13331 4.14751 4.15253 4.16120 Alpha virt. eigenvalues -- 4.17333 4.18555 4.20261 4.20696 4.22727 Alpha virt. eigenvalues -- 4.23482 4.25231 4.25620 4.28275 4.32062 Alpha virt. eigenvalues -- 4.36856 4.37719 4.39689 4.42752 4.49260 Alpha virt. eigenvalues -- 4.50862 4.52366 4.54415 4.55439 4.56805 Alpha virt. eigenvalues -- 4.63018 4.67305 4.67963 4.75391 4.79631 Alpha virt. eigenvalues -- 4.80303 4.81669 4.81861 4.82786 4.85299 Alpha virt. eigenvalues -- 4.87070 4.94229 5.00014 5.01596 5.01979 Alpha virt. eigenvalues -- 5.03002 5.05100 5.06409 5.07084 5.09341 Alpha virt. eigenvalues -- 5.12388 5.12640 5.13026 5.17617 5.19436 Alpha virt. eigenvalues -- 5.21981 5.24640 5.25665 5.26853 5.28608 Alpha virt. eigenvalues -- 5.31961 5.33747 5.39029 5.40108 5.45493 Alpha virt. eigenvalues -- 5.52961 5.53477 5.56732 5.64392 5.65210 Alpha virt. eigenvalues -- 5.76805 5.77384 5.91357 5.94824 6.33857 Alpha virt. eigenvalues -- 6.43331 6.48813 6.60628 6.72876 6.83215 Alpha virt. eigenvalues -- 6.98584 7.08293 7.18567 7.24821 7.48260 Alpha virt. eigenvalues -- 8.15501 8.24926 8.26622 8.27012 8.28138 Alpha virt. eigenvalues -- 8.29543 8.31588 8.32352 8.34589 8.37382 Alpha virt. eigenvalues -- 8.38788 8.41707 8.42247 8.42472 8.43056 Alpha virt. eigenvalues -- 8.47194 8.48369 8.49351 8.50583 8.51120 Alpha virt. eigenvalues -- 8.52051 8.52838 8.53184 8.53970 8.55602 Alpha virt. eigenvalues -- 8.55755 8.55982 8.57963 8.58164 8.59664 Alpha virt. eigenvalues -- 8.61440 8.65362 8.66342 8.69388 8.70870 Alpha virt. eigenvalues -- 8.71100 8.72250 8.74544 8.74707 8.76141 Alpha virt. eigenvalues -- 8.76469 8.77352 8.78345 8.78837 8.79747 Alpha virt. eigenvalues -- 8.82167 8.83174 8.87941 8.88610 8.92600 Alpha virt. eigenvalues -- 8.93906 8.96969 9.06688 9.15684 9.16179 Alpha virt. eigenvalues -- 9.18490 9.24724 9.25639 9.50143 9.54931 Alpha virt. eigenvalues -- 9.75241 9.77138 17.35109 17.76650 17.85263 Alpha virt. eigenvalues -- 23.71267 23.71690 23.86565 23.91848 23.97273 Alpha virt. eigenvalues -- 24.00384 24.01513 24.02146 24.03603 24.05436 Alpha virt. eigenvalues -- 24.06412 24.07032 24.09230 24.10869 24.14422 Alpha virt. eigenvalues -- 24.15643 24.17831 24.18480 24.20794 24.24181 Alpha virt. eigenvalues -- 24.26705 24.28347 35.59875 35.62315 35.72483 Alpha virt. eigenvalues -- 35.76917 35.89231 50.15599 66.84690 66.89614 Alpha virt. eigenvalues -- 189.37865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.762369 -0.005358 0.000020 -0.004937 -0.050912 -0.070854 2 F -0.005358 9.256852 -0.001221 -0.002564 -0.007843 0.000203 3 F 0.000020 -0.001221 9.359286 0.000013 0.000035 -0.000001 4 O -0.004937 -0.002564 0.000013 8.352385 -0.040104 0.009616 5 N -0.050912 -0.007843 0.000035 -0.040104 6.708057 0.006019 6 N -0.070854 0.000203 -0.000001 0.009616 0.006019 7.096232 7 N -0.014841 0.000993 -0.000023 0.029389 0.134077 0.002794 8 N -0.000970 0.001162 0.000080 -0.002400 0.067955 -0.000109 9 N 0.000067 0.000000 0.000000 0.000000 0.000000 0.000023 10 C -0.538782 -0.130043 -0.000269 0.414517 -0.055765 -0.105296 11 C 0.381437 -0.089620 0.000524 -0.167015 -0.097035 -0.291949 12 C 0.839948 0.062279 0.001696 -0.044919 -0.709048 0.083498 13 C -0.205469 -0.068253 0.007317 -0.093932 0.134114 0.026691 14 C -0.035383 0.015406 -0.000506 0.083130 -0.007629 0.008770 15 C -1.819559 0.022157 0.000046 0.017692 -0.045187 0.206135 16 C -0.100542 0.266142 -0.026932 0.026674 0.141408 0.011531 17 C -0.059077 0.009695 -0.079700 -0.152943 0.191959 0.016147 18 C 2.402267 0.003256 -0.000001 -0.072913 -0.022164 0.055263 19 C -0.024297 -0.024772 -0.150142 0.021039 0.043782 0.000603 20 C 0.006985 0.002869 -0.130440 0.061572 -0.042205 0.000459 21 C 0.012115 -0.017521 -0.000910 -0.017554 0.328672 0.008730 22 C -2.590447 -0.004237 -0.000001 0.017387 0.008683 0.110830 23 C -0.010349 0.038902 0.381646 0.009287 0.057152 0.000173 24 C 0.317679 0.000147 0.000000 -0.016450 0.001437 -0.220715 25 C -0.001366 -0.003050 -0.000007 0.022314 -0.143848 0.000269 26 C -0.225613 0.000007 0.000000 -0.002147 -0.000305 0.023744 27 C 0.196294 -0.000004 0.000000 0.003676 0.002049 0.129210 28 C 0.029134 0.000001 0.000000 -0.000501 0.000041 -0.003183 29 C -0.033959 -0.000005 0.000000 0.006190 0.000308 0.050362 30 C -0.044459 0.000000 0.000000 0.000651 0.000160 0.029235 31 C -0.014789 0.000000 0.000000 0.000119 0.000016 0.001439 32 H -0.194846 0.022856 -0.000045 -0.008913 -0.018022 0.007407 33 H -0.048003 0.002857 0.000016 0.023394 0.025964 -0.030301 34 H -0.087489 -0.032322 -0.000317 0.011630 0.087326 0.006969 35 H 0.003400 -0.000370 0.000062 -0.017012 -0.000593 -0.009218 36 H -0.007098 0.001191 -0.000920 0.007201 0.008874 0.006097 37 H 0.006106 -0.000802 -0.000004 0.004374 -0.001430 0.008419 38 H 0.002841 -0.000132 0.000088 0.104494 -0.011475 -0.001224 39 H -0.002874 -0.001044 -0.005041 0.023817 -0.004118 0.003233 40 H 0.001821 -0.016663 -0.012442 0.000147 -0.003245 -0.000069 41 H 0.000220 0.000646 -0.011573 -0.000063 -0.002073 -0.000047 42 H 0.000840 0.008504 0.000010 -0.000496 -0.044517 0.000297 43 H -0.228419 -0.000110 0.000000 -0.000303 -0.000412 0.004927 44 H -0.000063 -0.000059 -0.000016 0.001435 0.027840 -0.000106 45 H 0.020595 0.000003 0.000000 0.000196 -0.000033 0.006388 46 H -0.010390 -0.000008 0.000000 0.003587 -0.000820 0.007765 47 H -0.000465 0.000000 0.000000 -0.000008 0.000002 -0.000324 48 H 0.001487 0.000000 0.000000 -0.000072 0.000011 -0.000594 7 8 9 10 11 12 1 S -0.014841 -0.000970 0.000067 -0.538782 0.381437 0.839948 2 F 0.000993 0.001162 0.000000 -0.130043 -0.089620 0.062279 3 F -0.000023 0.000080 0.000000 -0.000269 0.000524 0.001696 4 O 0.029389 -0.002400 0.000000 0.414517 -0.167015 -0.044919 5 N 0.134077 0.067955 0.000000 -0.055765 -0.097035 -0.709048 6 N 0.002794 -0.000109 0.000023 -0.105296 -0.291949 0.083498 7 N 7.195618 -0.024765 0.000000 -0.127812 -0.116018 -0.399482 8 N -0.024765 6.933819 0.000000 0.005162 0.006160 0.035723 9 N 0.000000 0.000000 6.952302 -0.000008 0.000021 0.000000 10 C -0.127812 0.005162 -0.000008 14.351254 -1.766078 -3.334157 11 C -0.116018 0.006160 0.000021 -1.766078 8.650429 0.675775 12 C -0.399482 0.035723 0.000000 -3.334157 0.675775 14.437093 13 C 0.152773 -0.019679 -0.000001 2.526547 -1.730265 -2.440268 14 C -0.023027 0.000800 0.000001 0.265176 -0.473053 -0.109135 15 C -0.019731 0.003790 -0.000012 -1.838805 0.908088 0.191786 16 C 0.091541 0.007782 0.000000 -0.497283 -0.533158 -0.706326 17 C 0.171501 0.006660 0.000000 -1.188409 -0.103397 -1.729268 18 C -0.023961 -0.001248 -0.002741 -0.959585 0.545909 0.613351 19 C 0.005202 -0.002432 0.000000 -0.981410 0.175131 0.068023 20 C 0.002025 0.007060 0.000000 -0.101300 0.452538 0.287577 21 C -0.074224 0.132465 0.000000 -0.196091 -0.026843 -0.351028 22 C 0.018524 0.000385 -0.000047 0.539415 -0.509698 -0.522843 23 C 0.041901 -0.001498 0.000000 -0.499171 -0.184089 -0.395733 24 C -0.006107 -0.000033 0.031976 -0.091588 0.075929 0.017277 25 C 0.409204 0.252581 0.000000 0.042215 -0.004920 -0.169542 26 C -0.000125 -0.000024 0.004183 -0.053705 -0.030273 0.025591 27 C 0.002353 -0.000066 -0.005687 0.017873 -0.011549 0.018889 28 C -0.000365 -0.000003 -0.027757 -0.005423 -0.003784 0.004772 29 C 0.003073 0.000001 -0.008772 0.083785 -0.024896 -0.045351 30 C 0.000445 -0.000001 0.646500 0.013897 -0.017117 -0.004938 31 C 0.000070 0.000000 -0.334297 0.003829 -0.005860 -0.001593 32 H 0.007615 0.000636 0.000000 -0.546326 0.366564 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0.001487 2 F -0.000110 -0.000059 0.000003 -0.000008 0.000000 0.000000 3 F 0.000000 -0.000016 0.000000 0.000000 0.000000 0.000000 4 O -0.000303 0.001435 0.000196 0.003587 -0.000008 -0.000072 5 N -0.000412 0.027840 -0.000033 -0.000820 0.000002 0.000011 6 N 0.004927 -0.000106 0.006388 0.007765 -0.000324 -0.000594 7 N 0.000044 -0.045909 0.000052 -0.001329 -0.000004 -0.000001 8 N -0.000007 -0.022468 -0.000001 -0.000040 0.000000 0.000001 9 N -0.000039 0.000000 0.000139 -0.000267 -0.000581 -0.000028 10 C 0.016717 0.011407 -0.006019 0.032687 0.000320 -0.002247 11 C -0.006440 0.000627 -0.001791 -0.011835 0.000131 0.000630 12 C -0.019828 -0.006673 0.006370 -0.013456 -0.000281 0.000993 13 C 0.007447 0.002945 -0.000955 0.009255 0.000036 -0.000397 14 C -0.007744 0.000410 0.000213 0.001925 0.000033 0.000320 15 C 0.011723 0.000510 -0.011983 -0.038375 0.002106 0.005722 16 C 0.001869 0.001191 -0.000022 -0.000395 0.000002 0.000000 17 C 0.000452 0.000187 -0.000174 -0.001131 0.000001 -0.000052 18 C -0.209907 -0.000446 0.015939 -0.020687 -0.001541 -0.000846 19 C -0.000029 0.001359 0.000023 -0.000253 0.000000 0.000006 20 C 0.000006 -0.001499 -0.000011 -0.000891 0.000000 0.000017 21 C -0.000786 -0.026318 0.000119 -0.000479 -0.000005 0.000014 22 C 0.615229 -0.000023 -0.040869 0.018191 0.008925 -0.001762 23 C 0.000046 -0.000693 -0.000002 -0.000035 0.000000 -0.000002 24 C -0.071309 0.000074 -0.061561 -0.150839 0.026887 0.040076 25 C 0.000083 0.427359 0.000013 0.000119 0.000000 -0.000012 26 C 0.093328 -0.000035 0.397921 0.000439 -0.012025 -0.002300 27 C -0.020829 -0.000096 0.011883 0.402897 -0.006844 -0.018545 28 C -0.033824 0.000011 0.046669 -0.022940 0.381818 0.023699 29 C 0.016320 0.000040 -0.019801 0.142490 0.014078 0.371242 30 C 0.013989 0.000007 -0.006013 0.010844 -0.012037 -0.007355 31 C 0.003810 0.000000 0.009577 0.023240 -0.070798 -0.081140 32 H 0.009305 0.000017 -0.000392 -0.001127 0.000006 0.000005 33 H -0.004761 -0.003215 -0.000468 -0.002229 0.000021 -0.000025 34 H 0.005873 0.002991 -0.000810 0.000461 0.000029 -0.000014 35 H -0.000060 -0.000032 -0.000041 -0.004274 0.000000 0.000198 36 H -0.000158 -0.000008 -0.000026 0.000093 0.000001 -0.000013 37 H -0.001400 0.000019 0.000659 0.001240 -0.000026 -0.000009 38 H -0.000265 -0.004085 0.000113 -0.004744 -0.000014 0.000222 39 H 0.000039 -0.000643 -0.000003 0.000744 0.000000 -0.000031 40 H -0.000004 -0.000017 0.000000 0.000001 0.000000 0.000000 41 H 0.000002 0.000129 0.000000 -0.000021 0.000000 0.000001 42 H -0.000133 0.000476 0.000014 -0.000027 -0.000001 0.000000 43 H 0.835852 0.000004 -0.041044 0.000285 0.002184 -0.000424 44 H 0.000004 0.624263 0.000000 0.000059 0.000000 -0.000002 45 H -0.041044 0.000000 0.694304 -0.001890 -0.013140 0.002036 46 H 0.000285 0.000059 -0.001890 0.679537 0.001890 -0.015105 47 H 0.002184 0.000000 -0.013140 0.001890 0.618494 -0.000701 48 H -0.000424 -0.000002 0.002036 -0.015105 -0.000701 0.611423 Mulliken charges: 1 1 S -0.554019 2 F -0.310124 3 F -0.330329 4 O -0.610679 5 N 0.332841 6 N -0.195488 7 N -0.463551 8 N -0.394029 9 N -0.254976 10 C 0.402666 11 C 0.110625 12 C -0.276067 13 C 0.255931 14 C -0.341568 15 C 0.958854 16 C 0.182770 17 C 0.017476 18 C -0.082938 19 C -0.002729 20 C -0.240550 21 C 0.343391 22 C 0.517083 23 C -0.249323 24 C 0.838012 25 C 0.252300 26 C -0.201768 27 C -0.060835 28 C -0.362336 29 C -0.478827 30 C 0.745058 31 C -0.643086 32 H 0.029446 33 H 0.130245 34 H 0.057299 35 H 0.046874 36 H 0.029710 37 H 0.049226 38 H 0.465829 39 H 0.040528 40 H 0.064450 41 H 0.058030 42 H 0.011764 43 H 0.008704 44 H 0.009047 45 H -0.006174 46 H -0.034165 47 H 0.061831 48 H 0.073571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.554019 2 F -0.310124 3 F -0.330329 4 O -0.144850 5 N 0.332841 6 N -0.195488 7 N -0.463551 8 N -0.394029 9 N -0.254976 10 C 0.402666 11 C 0.140071 12 C -0.088523 13 C 0.255931 14 C -0.215759 15 C 0.958854 16 C 0.182770 17 C 0.058004 18 C -0.082938 19 C 0.061721 20 C -0.182520 21 C 0.355156 22 C 0.525787 23 C -0.249323 24 C 0.838012 25 C 0.261347 26 C -0.207942 27 C -0.095000 28 C -0.300505 29 C -0.405256 30 C 0.745058 31 C -0.643086 Electronic spatial extent (au): = 17636.0328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7202 Y= -3.1312 Z= 4.3483 Tot= 7.1409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -258.7996 YY= -195.0813 ZZ= -172.8134 XY= -5.5510 XZ= 24.3266 YZ= -5.8732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9015 YY= 13.8168 ZZ= 36.0847 XY= -5.5510 XZ= 24.3266 YZ= -5.8732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -582.7903 YYY= 8.0238 ZZZ= -43.8463 XYY= 15.7259 XXY= -130.7738 XXZ= 210.6471 XZZ= -25.8668 YZZ= 15.4680 YYZ= -40.0964 XYZ= 24.9445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26760.9083 YYYY= -3206.4953 ZZZZ= -2006.6513 XXXY= -778.7380 XXXZ= 1523.5142 YYYX= 354.5221 YYYZ= 8.7859 ZZZX= 25.6237 ZZZY= 136.7226 XXYY= -4070.2166 XXZZ= -3532.7051 YYZZ= -862.1354 XXYZ= 58.1356 YYXZ= 59.9195 ZZXY= -42.7908 N-N= 3.075294838688D+03 E-N=-1.035894936107D+04 KE= 1.789641038400D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\25-Jun-2023\0\\#n B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosy mm scrf=(cpcm, solvent=n-hexane)\\Ravuconazole_Conformer3D_COMPOUND_CI D_467825_B3LYP_opt_n-hexane_UV\\0,1\S,0,0.735635,-1.721449,2.556266\F, 0,-3.572734,-1.094456,1.769743\F,0,-7.066474,-1.197283,-1.359875\O,0,- 0.922218,0.278471,-1.325599\N,0,-2.120178,2.079239,0.691422\N,0,1.5562 06,-1.020751,0.22475\N,0,-1.812506,2.802138,-0.419226\N,0,-3.436632,3. 833199,0.758806\N,0,8.6937,0.949447,-1.605184\C,0,-1.583591,-0.208594, -0.17211\C,0,-0.889818,-1.563963,0.223784\C,0,-1.428778,0.826929,0.975 982\C,0,-3.07382,-0.471714,-0.477708\C,0,-0.801529,-2.52499,-0.975056\ C,0,0.476948,-1.382033,0.843521\C,0,-3.989892,-0.901131,0.482877\C,0,- 3.58008,-0.300753,-1.77076\C,0,2.659167,-0.975026,1.056579\C,0,-5.3270 68,-1.151485,0.223473\C,0,-4.915627,-0.538621,-2.085829\C,0,-3.09163,2 .714024,1.376022\C,0,2.400645,-1.321539,2.359376\C,0,-5.764379,-0.9603 34,-1.076923\C,0,3.962632,-0.570974,0.498916\C,0,-2.631072,3.839802,-0 .333531\C,0,5.142483,-0.636952,1.258368\C,0,4.042028,-0.105113,-0.8231 46\C,0,6.359551,-0.246936,0.722492\C,0,5.255742,0.286849,-1.369186\C,0 ,6.42611,0.220065,-0.599686\C,0,7.679282,0.623014,-1.156236\H,0,-1.524 125,-2.020614,0.986205\H,0,-0.368087,1.045559,1.103228\H,0,-1.827054,0 .443154,1.912776\H,0,-0.156832,-2.111416,-1.749062\H,0,-1.790826,-2.70 6758,-1.398853\H,0,-0.387544,-3.482091,-0.650778\H,0,-1.072858,1.23931 1,-1.383785\H,0,-2.897552,0.019531,-2.546022\H,0,-5.996152,-1.48111,1. 006899\H,0,-5.291794,-0.402235,-3.091398\H,0,-3.503916,2.336073,2.2988 3\H,0,3.076029,-1.361837,3.198742\H,0,-2.640538,4.62018,-1.078849\H,0, 5.117402,-1.003235,2.277202\H,0,3.138343,-0.054144,-1.415493\H,0,7.261 72,-0.304525,1.318615\H,0,5.303281,0.645894,-2.389799\\Version=ES64L-G 09RevD.01\HF=-1795.8592067\RMSD=3.558e-09\PG=C01 [X(C22H17F2N5O1S1)]\\ @ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 1 days 17 hours 51 minutes 49.9 seconds. File lengths (MBytes): RWF= 2331 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 25 10:29:53 2023.