Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_n-hexane_UV.com Output=isavuconazole_2113413_wB97XD_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-103129.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= 103131. 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 28-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_wB97XD_n-hexane_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n- hexane) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=142,74=-58/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ---------------------------------------- isavuconazole_2113413_wB97XD_n-hexane_UV ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.66957 5.26992 7.27849 F -1.1151 8.0322 3.89 F 3.8914 9.71068 3.94931 O 3.11449 5.64825 4.84661 H 3.31039 5.41989 3.91627 N 5.28077 7.42424 0.93631 N 4.41905 6.0095 2.46343 N 4.98285 7.07844 3.07564 N 2.04825 7.51349 8.46623 N -0.47639 9.38422 15.40588 C 4.62126 6.26787 1.18342 C 5.48526 7.90809 2.14835 C 4.94766 7.18913 4.52346 C 3.54216 6.94283 5.04057 C 2.43192 8.038 4.93042 C 1.06922 7.56626 4.58183 C 0.11871 8.44518 4.21401 C 0.35891 9.86568 4.40117 C 1.64623 10.2545 4.34729 C 2.66901 9.40642 4.43841 C 3.08089 7.5657 6.29247 C 2.30208 6.89251 7.35152 C 1.02139 5.48523 8.85189 C 1.32222 6.72895 9.33354 C 0.93732 7.28165 10.64663 C 0.39899 6.46972 11.65209 C 0.0317 7.00575 12.87577 C 0.20492 8.37358 13.11453 C 0.74879 9.19346 12.12033 C 1.11079 8.64728 10.89893 C -0.17193 8.93312 14.38203 H 4.28036 5.59681 0.40873 H 5.97617 8.83669 2.39767 H 0.84481 6.50952 4.64241 H -0.46054 10.48915 4.75291 H 3.71462 8.34386 6.70554 H 0.45332 4.69713 9.32378 H 0.27389 5.40486 11.48863 H -0.3831 6.37047 13.65008 H 0.88368 10.25269 12.30804 H 1.53305 9.27519 10.12355 H 5.31821 8.17377 4.79609 H 5.59775 6.42415 4.95677 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669572 5.269924 7.278492 2 9 0 -1.115095 8.032201 3.890003 3 9 0 3.891404 9.710675 3.949307 4 8 0 3.114491 5.648248 4.846608 5 1 0 3.310391 5.419889 3.916270 6 7 0 5.280772 7.424239 0.936308 7 7 0 4.419045 6.009503 2.463428 8 7 0 4.982847 7.078438 3.075643 9 7 0 2.048247 7.513491 8.466227 10 7 0 -0.476386 9.384221 15.405880 11 6 0 4.621261 6.267865 1.183417 12 6 0 5.485258 7.908085 2.148351 13 6 0 4.947658 7.189127 4.523461 14 6 0 3.542159 6.942825 5.040569 15 6 0 2.431923 8.037997 4.930421 16 6 0 1.069215 7.566259 4.581828 17 6 0 0.118709 8.445175 4.214008 18 6 0 0.358906 9.865676 4.401165 19 6 0 1.646225 10.254505 4.347285 20 6 0 2.669011 9.406419 4.438405 21 6 0 3.080894 7.565697 6.292467 22 6 0 2.302079 6.892507 7.351522 23 6 0 1.021386 5.485232 8.851886 24 6 0 1.322223 6.728947 9.333537 25 6 0 0.937315 7.281651 10.646632 26 6 0 0.398988 6.469723 11.652094 27 6 0 0.031704 7.005750 12.875771 28 6 0 0.204915 8.373576 13.114533 29 6 0 0.748794 9.193463 12.120328 30 6 0 1.110788 8.647280 10.898933 31 6 0 -0.171927 8.933119 14.382028 32 1 0 4.280360 5.596814 0.408730 33 1 0 5.976171 8.836688 2.397671 34 1 0 0.844813 6.509516 4.642413 35 1 0 -0.460536 10.489147 4.752906 36 1 0 3.714620 8.343864 6.705535 37 1 0 0.453320 4.697128 9.323782 38 1 0 0.273886 5.404864 11.488626 39 1 0 -0.383098 6.370470 13.650080 40 1 0 0.883680 10.252689 12.308044 41 1 0 1.533050 9.275191 10.123548 42 1 0 5.318213 8.173769 4.796091 43 1 0 5.597748 6.424153 4.956770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.183281 0.000000 3 F 5.978317 5.280703 0.000000 4 O 2.853941 4.948507 4.232264 0.000000 5 H 3.744237 5.139046 4.330071 0.977780 0.000000 6 N 7.609542 7.071142 4.029429 4.810131 4.096339 7 N 5.593873 6.062436 4.023048 2.740787 1.920289 8 N 5.649111 6.225572 2.980471 2.944913 2.500909 9 N 2.566652 5.587273 5.350459 4.209234 5.165103 10 N 9.358793 11.612551 12.265285 11.762233 12.730544 11 C 6.845312 6.583636 4.476134 4.009146 3.147369 12 C 6.916480 6.827402 3.005519 4.243582 3.747893 13 C 4.692482 6.153781 2.793480 2.416451 2.485865 14 C 3.363552 4.919406 2.995633 1.377117 1.907118 15 C 3.709022 3.696463 2.427040 2.486730 2.941887 16 C 3.592434 2.338148 3.600466 2.816386 3.173758 17 C 4.677441 1.340820 3.988080 4.147010 4.407702 18 C 5.578332 2.407404 3.564652 5.057506 5.358303 19 C 5.782609 3.573882 2.344134 4.860322 5.131153 20 C 5.116206 4.063087 1.351308 3.806433 4.071414 21 C 2.869608 4.857549 3.278453 2.401718 3.209902 22 C 1.743036 4.995808 4.695007 2.912523 3.871208 23 C 1.715247 5.972594 7.080018 4.522158 5.440967 24 C 2.544132 6.105002 6.669432 4.951027 5.917198 25 C 3.990941 7.101250 7.712390 6.406901 7.375325 26 C 4.709808 8.061256 9.057244 7.373155 8.331950 27 C 6.084837 9.116621 10.094338 8.707115 9.671474 28 C 6.770321 9.324748 9.968922 9.178869 10.147723 29 C 6.299632 8.518266 8.769783 8.430426 9.386597 30 C 4.982606 7.379565 7.560419 7.045542 8.000743 31 C 8.201850 10.572786 11.223053 10.607316 11.575898 32 H 7.356405 6.867409 5.441583 4.588753 3.643484 33 H 7.422332 7.291112 2.741839 4.934841 4.592063 34 H 3.027495 2.593440 4.473201 2.436168 2.791710 35 H 6.177073 2.685076 4.493459 6.018630 6.373165 36 H 3.736256 5.599152 3.081593 3.328980 4.061161 37 H 2.447565 6.565713 8.114250 5.294483 6.158443 38 H 4.437497 8.159120 9.405731 7.228048 8.158503 39 H 6.783936 9.927551 11.114555 9.500308 10.454306 40 H 7.123340 8.932473 8.899925 9.047122 9.983324 41 H 4.914788 6.885839 6.623649 6.595587 7.520146 42 H 5.282728 6.498345 2.261616 3.352193 3.519842 43 H 4.706719 6.984703 3.837684 2.603983 2.706139 6 7 8 9 10 6 N 0.000000 7 N 2.253031 0.000000 8 N 2.187485 1.354733 0.000000 9 N 8.194929 6.626934 6.153011 0.000000 10 N 15.695697 14.242929 13.680446 7.617886 0.000000 11 C 1.353964 1.321390 2.090046 7.823766 15.426475 12 C 1.320973 2.200158 1.341865 7.203076 14.611032 13 C 3.610251 2.432012 1.452469 4.904814 12.355798 14 C 4.483246 2.877790 2.440268 3.780551 11.381950 15 C 4.944247 3.761582 3.296690 3.595030 10.954717 16 C 5.572001 4.258224 4.221739 4.006226 11.083951 17 C 6.199397 5.243083 5.179159 4.761567 11.246953 18 C 6.495430 5.925337 5.559365 4.991130 11.046867 19 C 5.731937 5.409019 4.778862 4.963916 11.294042 20 C 4.797397 4.301417 3.553935 4.493537 11.409624 21 C 5.792056 4.344413 3.768661 2.407139 9.950657 22 C 7.092977 5.399510 5.050171 1.301007 8.877003 23 C 9.195569 7.254746 7.183068 2.305864 7.771761 24 C 9.309511 7.570093 7.258343 1.376534 6.867228 25 C 10.638437 8.983631 8.586472 2.458065 5.391641 26 C 11.814016 10.040132 9.743603 3.736209 4.832338 27 C 13.049085 11.342758 10.980055 4.875277 3.509520 28 C 13.227801 11.695887 11.193093 5.073891 2.595351 29 C 12.196363 10.810368 10.208176 4.226504 3.511738 30 C 10.869153 9.437170 8.868933 2.842950 4.834747 31 C 14.587530 13.102579 12.563673 6.476204 1.159509 32 H 2.149103 2.100317 3.130674 8.577834 16.182880 33 H 2.148063 3.228303 2.130207 7.348933 14.530960 34 H 5.852321 4.215818 4.461140 4.132526 11.218811 35 H 7.544713 7.008511 6.639018 5.379338 10.710134 36 H 6.048349 4.892947 4.047940 2.562490 9.713026 37 H 10.054409 8.032046 8.076292 3.348297 7.734669 38 H 11.853194 9.949981 9.785369 4.090179 5.634099 39 H 13.958146 12.179165 11.879112 5.838687 3.489159 40 H 12.516027 11.288042 10.588497 4.859936 3.492936 41 H 10.093405 8.813122 8.148607 2.473000 5.652677 42 H 3.932063 3.306640 2.066921 4.959692 12.149494 43 H 4.155089 2.788912 2.084426 5.109002 12.443513 11 12 13 14 15 11 C 0.000000 12 C 2.089955 0.000000 13 C 3.480108 2.539107 0.000000 14 C 4.061730 3.615562 1.517726 0.000000 15 C 4.686855 4.132753 2.686097 1.563380 0.000000 16 C 5.084492 5.053721 3.897173 2.591248 1.483586 17 C 5.847917 5.775401 4.999217 3.828873 2.455606 18 C 6.439396 5.931848 5.313710 4.368638 2.813880 19 C 5.895269 5.007911 4.508552 3.878458 2.422865 20 C 4.925114 3.926907 3.180542 2.682216 1.473387 21 C 5.491766 4.803321 2.599230 1.472407 1.580949 22 C 6.619237 6.183609 3.883941 2.623134 2.681555 23 C 8.507469 8.410336 6.087211 4.796354 4.887137 24 C 8.804584 8.387379 6.040892 4.837710 4.725725 25 C 10.205472 9.659036 7.320153 6.190958 5.956591 26 C 11.289886 10.874749 8.486775 7.335913 7.195359 27 C 12.582514 12.067850 9.693364 8.585898 8.363921 28 C 12.895335 12.180142 9.884485 8.852861 8.488337 29 C 11.965415 11.114253 8.908435 7.936703 7.474141 30 C 10.600768 9.810967 7.582508 6.567889 6.143269 31 C 14.292710 13.517296 11.244688 10.247856 9.844499 32 H 1.080122 3.133693 4.462259 4.879613 5.460932 33 H 3.147864 1.079565 2.879458 4.061532 4.428817 34 H 5.126852 5.450694 4.160452 2.760790 2.222188 35 H 7.509004 6.985560 6.339664 5.355438 3.795519 36 H 5.968715 4.908461 2.759574 2.182834 2.211311 37 H 9.279250 9.333673 7.032227 5.738466 5.863267 38 H 11.217922 10.984774 8.575620 7.390830 7.389220 39 H 13.433980 13.003524 10.601053 9.479394 9.313294 40 H 12.393775 11.396975 9.300595 8.416585 7.856923 41 H 9.925069 9.005148 6.882745 5.942485 5.413612 42 H 4.143625 2.666274 1.086811 2.174709 2.892602 43 H 3.900788 3.178353 1.093416 2.121671 3.553538 16 17 18 19 20 16 C 0.000000 17 C 1.345826 0.000000 18 C 2.413399 1.452772 0.000000 19 C 2.759460 2.371654 1.345838 0.000000 20 C 2.442561 2.734663 2.355608 1.331782 0.000000 21 C 2.640670 3.723978 4.034370 3.615480 2.644891 22 C 3.105656 4.125758 4.617387 4.556162 3.865313 23 C 4.750406 5.575482 6.279816 6.589979 6.129371 24 C 4.831547 5.532040 5.924132 6.115329 5.739775 25 C 6.072911 6.588062 6.783627 7.001585 6.786420 26 C 7.186116 7.701045 8.006877 8.321082 8.112613 27 C 8.377356 8.780982 8.950150 9.268018 9.160117 28 C 8.614281 8.901230 8.841542 9.081845 9.078201 29 C 7.718772 7.966608 7.758180 7.896290 7.921144 30 C 6.409068 6.761160 6.653631 6.767123 6.689004 31 C 9.972595 10.183869 10.038380 10.283375 10.352322 32 H 5.621825 6.317645 7.038503 6.644168 5.774757 33 H 5.519307 6.145098 6.051981 4.955768 3.927658 34 H 1.082004 2.111287 3.399723 3.841133 3.429485 35 H 3.303435 2.191748 1.088082 2.158246 3.326451 36 H 3.480369 4.375905 4.345900 3.672894 2.713337 37 H 5.576501 6.345834 7.138274 7.554666 7.138180 38 H 7.280662 7.885914 8.374854 8.740771 8.453087 39 H 9.261335 9.674485 9.915113 10.283281 10.167955 40 H 8.182038 8.328608 7.933719 7.997197 8.113865 41 H 5.817753 6.132858 5.871367 5.859785 5.799007 42 H 4.297553 5.239019 5.254830 4.244336 2.943745 43 H 4.685360 5.886943 6.292713 5.536931 4.211901 21 22 23 24 25 21 C 0.000000 22 C 1.476934 0.000000 23 C 3.888513 2.423157 0.000000 24 C 3.611258 2.217037 1.367230 0.000000 25 C 4.861519 3.587724 2.540729 1.475756 0.000000 26 C 6.092568 4.721803 3.032782 2.509037 1.399992 27 C 7.276743 5.973672 4.413966 3.780143 2.421841 28 C 7.447450 6.309038 5.213379 4.271898 2.796291 29 C 6.484773 5.518025 4.950555 3.764155 2.421228 30 C 5.125492 4.133101 3.767883 2.484989 1.399533 31 C 8.825627 7.727407 6.625284 5.707725 4.232133 32 H 6.319302 7.334492 9.050980 9.470189 10.900884 33 H 5.016720 6.466795 8.799946 8.614409 9.790484 34 H 2.972920 3.099932 4.335897 4.720457 6.054370 35 H 4.843401 5.226917 6.636030 6.188660 6.854052 36 H 1.085255 2.125796 4.475724 3.903577 4.937000 37 H 4.931704 3.482443 1.080043 2.209836 2.943458 38 H 6.288765 4.841723 2.741827 2.737995 2.161347 39 H 8.219628 6.866916 5.077291 4.655015 3.405061 40 H 6.945131 6.153843 5.890046 4.632145 3.404443 41 H 4.471619 3.735334 4.030225 2.674308 2.145395 42 H 2.759436 4.155590 6.491566 6.216419 7.363217 43 H 3.069489 4.100686 6.082482 6.126100 7.404692 26 27 28 29 30 26 C 0.000000 27 C 1.385499 0.000000 28 C 2.408537 1.399270 0.000000 29 C 2.785744 2.423015 1.398736 0.000000 30 C 2.411569 2.786922 2.409233 1.386060 0.000000 31 C 3.721129 2.454593 1.435842 2.455767 3.722769 32 H 11.926452 13.246256 13.629273 12.750269 11.375231 33 H 11.061277 12.185221 12.180846 11.044583 9.796902 34 H 7.023957 8.288280 8.698334 7.945565 6.617010 35 H 8.030775 8.851965 8.650738 7.577611 6.605693 36 H 6.242937 7.309325 7.307131 6.232008 4.945360 37 H 2.926787 4.257243 5.286565 5.303301 4.303146 38 H 1.084572 2.132055 3.385496 3.870151 3.400207 39 H 2.147896 1.084064 2.155227 3.404499 3.870965 40 H 3.869887 3.404525 2.154579 1.084155 2.148141 41 H 3.390162 3.870289 3.394531 2.146827 1.083420 42 H 8.608561 9.725877 9.766382 8.692745 7.427740 43 H 8.476824 9.696890 9.971559 9.082841 7.770740 31 32 33 34 35 31 C 0.000000 32 H 15.040174 0.000000 33 H 13.469715 4.162745 0.000000 34 H 10.087998 5.528117 6.065099 0.000000 35 H 9.758305 8.079782 7.050457 4.189703 0.000000 36 H 8.624443 6.893192 4.890315 3.982097 5.083987 37 H 6.627247 9.743399 9.777978 5.035199 7.434751 38 H 4.584660 11.783581 11.266718 6.958221 8.471082 39 H 2.673483 14.059863 13.158239 9.092038 9.804550 40 H 2.675253 13.221508 11.231831 8.530812 7.677431 41 H 4.599849 10.745039 8.923160 6.177821 5.855926 42 H 11.072869 5.192954 2.573867 4.775423 6.225494 43 H 11.332235 4.806732 3.537304 4.764084 7.298530 36 37 38 39 40 36 H 0.000000 37 H 5.548872 0.000000 38 H 6.584401 2.284652 0.000000 39 H 8.301342 4.713441 2.456808 0.000000 40 H 6.560941 6.321019 4.954261 4.298536 0.000000 41 H 4.160460 4.771174 4.292827 4.954337 2.479759 42 H 2.499284 7.500280 8.826216 10.684098 8.967521 43 H 3.207747 6.965526 8.488086 10.552111 9.535269 41 42 43 41 H 0.000000 42 H 6.627397 0.000000 43 H 7.165597 1.779077 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3237901 0.0641718 0.0618160 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.9896984608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.9556149448 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.26D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.84D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2784 1253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2670 609. Error on total polarization charges = 0.01005 SCF Done: E(RwB97XD) = -1754.69625696 A.U. after 18 cycles NFock= 18 Conv=0.66D-08 -V/T= 2.0033 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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.11325648D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2784 1253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2670 609. 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 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 19 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 13 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 146 NMult 136 NNew 10 Iteration 8 Dimension 150 NMult 146 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 0.0495 -0.9243 0.5125 1.1194 0.0721 2 0.3616 0.5851 -0.2957 0.5604 0.0476 3 -0.3449 0.9442 -0.7825 1.6228 0.1699 4 -0.3168 0.9250 2.3400 6.4317 0.7147 5 0.9980 -0.5155 -0.8215 1.9367 0.2299 6 0.3591 -0.4449 -0.0251 0.3275 0.0398 7 0.0341 -0.2572 0.9254 0.9237 0.1177 8 0.3098 -0.1309 -0.7854 0.7300 0.0951 9 -0.0273 0.0904 -0.2682 0.0808 0.0107 10 -0.1414 0.0848 0.9431 0.9166 0.1242 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0049 0.0889 -0.0500 0.0104 0.0720 2 -0.0462 -0.0753 0.0374 0.0092 0.0481 3 0.0541 -0.1489 0.1227 0.0402 0.1704 4 0.0522 -0.1542 -0.3897 0.1784 0.7135 5 -0.1777 0.0918 0.1454 0.0611 0.2289 6 -0.0656 0.0806 0.0046 0.0108 0.0396 7 -0.0062 0.0501 -0.1772 0.0339 0.1184 8 -0.0610 0.0246 0.1539 0.0280 0.0956 9 0.0045 -0.0179 0.0529 0.0031 0.0106 10 0.0287 -0.0180 -0.1918 0.0379 0.1244 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6167 0.3370 0.1677 2 0.8888 -0.3968 1.3303 3 3.5694 -0.5247 -1.8690 4 -2.0438 2.2936 -0.7749 5 0.4067 -2.5920 2.9569 6 -1.2310 -0.7008 1.3264 7 -2.2432 1.0546 1.5117 8 1.8446 -1.5039 1.8447 9 0.3799 -0.3690 0.3046 10 -2.3995 1.6963 -0.3126 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1673 3.1565 -1.3756 0.2456 -0.1591 -0.0036 2 -0.3091 -2.4697 0.9770 -1.0937 -0.2564 0.0076 3 0.2572 -4.0980 2.9483 0.5432 0.7177 0.0933 4 0.0590 -3.9260 -15.7231 0.5184 0.9893 -9.0351 5 -1.2698 2.8917 5.5185 -2.4510 -1.6856 3.0460 6 -0.6075 2.5394 -0.1617 -0.8330 -0.3280 1.2415 7 -0.0598 1.3941 -6.0885 0.0311 -0.1086 -2.5524 8 -0.7284 1.2559 4.5625 -0.8114 -0.3258 3.0332 9 -0.0432 -0.4039 1.7403 -0.0318 -0.0326 0.7248 10 0.2679 -0.3373 -6.3078 0.1005 0.1975 -2.5766 <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 85.9073 43.2430 86.7723 71.9742 79.98 2 53.8537 136.7026 23.5074 71.3546 75.87 3 50.0569 -220.3908 358.6264 62.7642 87.06 4 -214.6304 -157.2721 -300.1117 -224.0047 96.80 5 -19.1012 342.5966 152.0210 158.5055 82.96 6 -53.9127 18.1039 153.9465 39.3792 81.34 7 -397.8946 -430.6978 84.1966 -248.1319 112.09 8 235.2742 201.5248 49.6024 162.1338 74.53 9 36.5986 40.7948 10.0840 29.1591 44.42 10 23.7919 -110.2680 -50.5425 -45.6729 93.92 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 56.6321 220.2625 -60.7658 72.0429 2 -227.2757 164.1527 278.1382 71.6717 3 870.6658 350.3621 -1034.2735 62.2515 4 -457.8536 -1500.2852 1282.2163 -225.3075 5 -287.0379 -944.9581 1717.8939 161.9660 6 312.6449 -220.4686 23.5284 38.5682 7 54.1609 191.8507 -989.2973 -247.7619 8 -404.1607 -139.2034 1024.5180 160.3846 9 7.3467 23.5753 57.7604 29.5608 10 -239.9728 -101.7315 208.4980 -44.4021 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0002 -0.0822 -0.0256 0.1081 0.0720 2 -0.0167 -0.0440 -0.0111 0.0718 0.0479 3 -0.0187 -0.1406 -0.0960 0.2553 0.1702 4 -0.0165 -0.1427 -0.9119 1.0711 0.7141 5 -0.1774 -0.0473 -0.1194 0.3441 0.2294 6 -0.0236 -0.0359 -0.0001 0.0596 0.0397 7 -0.0002 -0.0129 -0.1640 0.1771 0.1180 8 -0.0189 -0.0032 -0.1209 0.1430 0.0953 9 -0.0001 -0.0016 -0.0142 0.0159 0.0106 10 -0.0041 -0.0015 -0.1809 0.1865 0.1243 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.6291 eV 471.58 nm f=0.0721 =0.000 106 ->109 0.18644 107 ->109 0.35400 108 ->109 0.56856 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.59963934 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 3.4696 eV 357.34 nm f=0.0476 =0.000 106 ->109 0.65498 107 ->109 -0.18693 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.2746 eV 290.05 nm f=0.1699 =0.000 103 ->109 0.11200 104 ->109 -0.31150 106 ->109 0.12760 107 ->109 0.43725 107 ->111 0.10164 108 ->109 -0.33946 108 ->111 -0.14025 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.5356 eV 273.36 nm f=0.7147 =0.000 104 ->109 0.10888 107 ->110 -0.46788 108 ->110 0.47880 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8457 eV 255.86 nm f=0.2299 =0.000 100 ->109 0.15775 102 ->109 -0.27162 103 ->109 -0.14534 104 ->109 0.30250 105 ->110 -0.20483 107 ->109 0.15433 107 ->111 0.18701 108 ->111 -0.28651 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9555 eV 250.19 nm f=0.0398 =0.000 100 ->109 0.10840 102 ->109 -0.19225 104 ->109 0.14389 105 ->110 0.44917 107 ->109 0.15294 107 ->111 -0.15164 107 ->113 0.22380 108 ->113 -0.19856 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2003 eV 238.42 nm f=0.1177 =0.000 101 ->111 0.10301 102 ->109 -0.16949 105 ->110 -0.15554 107 ->109 0.19283 108 ->110 -0.10335 108 ->111 0.44666 108 ->113 0.18989 108 ->122 0.10701 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3159 eV 233.23 nm f=0.0951 =0.000 107 ->109 -0.10627 107 ->111 0.12742 107 ->117 -0.14239 107 ->119 -0.11558 107 ->120 -0.12335 107 ->121 -0.10884 107 ->122 0.18380 108 ->111 -0.16268 108 ->112 -0.11379 108 ->115 -0.11166 108 ->117 -0.18672 108 ->118 0.10748 108 ->119 -0.15842 108 ->120 -0.18816 108 ->121 -0.16516 108 ->122 0.26100 108 ->123 -0.10903 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3815 eV 230.39 nm f=0.0107 =0.000 100 ->109 -0.13699 101 ->109 0.37779 101 ->110 -0.18255 101 ->111 0.29979 101 ->113 0.13829 102 ->109 -0.19034 102 ->110 0.12829 102 ->111 -0.22099 108 ->111 -0.10308 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5323 eV 224.11 nm f=0.1242 =0.000 97 ->109 -0.12514 100 ->109 0.12129 100 ->111 0.12419 101 ->109 0.12881 102 ->109 0.26552 102 ->110 -0.11755 103 ->109 0.14200 104 ->109 0.19447 104 ->110 -0.17034 107 ->110 -0.22043 107 ->111 0.29161 107 ->113 0.13682 108 ->110 -0.19611 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07535 -24.84615 -24.83669 -19.29010 -14.54966 Alpha occ. eigenvalues -- -14.48766 -14.45659 -14.44692 -14.44187 -10.41143 Alpha occ. eigenvalues -- -10.40650 -10.39473 -10.38443 -10.37549 -10.36994 Alpha occ. eigenvalues -- -10.36140 -10.35680 -10.35549 -10.34804 -10.34426 Alpha occ. eigenvalues -- -10.33639 -10.33584 -10.33570 -10.33131 -10.32257 Alpha occ. eigenvalues -- -10.32191 -10.32048 -10.31549 -10.31014 -10.28984 Alpha occ. eigenvalues -- -8.11472 -6.06290 -6.05916 -6.05624 -1.35843 Alpha occ. eigenvalues -- -1.35150 -1.21849 -1.18780 -1.09812 -1.03741 Alpha occ. eigenvalues -- -1.02373 -1.02194 -0.99308 -0.97575 -0.96335 Alpha occ. eigenvalues -- -0.92382 -0.91877 -0.87837 -0.87719 -0.87065 Alpha occ. eigenvalues -- -0.86289 -0.83234 -0.77213 -0.75661 -0.75194 Alpha occ. eigenvalues -- -0.73799 -0.73202 -0.72971 -0.71928 -0.68925 Alpha occ. eigenvalues -- -0.67708 -0.66672 -0.66515 -0.66093 -0.64391 Alpha occ. eigenvalues -- -0.64237 -0.62461 -0.61955 -0.60030 -0.59473 Alpha occ. eigenvalues -- -0.59166 -0.57951 -0.57856 -0.56946 -0.56499 Alpha occ. eigenvalues -- -0.55556 -0.55045 -0.54313 -0.53883 -0.53857 Alpha occ. eigenvalues -- -0.53385 -0.52356 -0.52031 -0.50757 -0.50709 Alpha occ. eigenvalues -- -0.50316 -0.49131 -0.48278 -0.47944 -0.47121 Alpha occ. eigenvalues -- -0.46846 -0.46103 -0.45432 -0.44911 -0.43117 Alpha occ. eigenvalues -- -0.42781 -0.42418 -0.39897 -0.39354 -0.38958 Alpha occ. eigenvalues -- -0.38731 -0.38017 -0.37475 -0.36635 -0.36003 Alpha occ. eigenvalues -- -0.34336 -0.32033 -0.30543 Alpha virt. eigenvalues -- -0.05074 -0.01555 0.01589 0.03126 0.03460 Alpha virt. eigenvalues -- 0.03723 0.04379 0.04533 0.04849 0.05133 Alpha virt. eigenvalues -- 0.05612 0.05953 0.06386 0.06645 0.06768 Alpha virt. eigenvalues -- 0.07582 0.07789 0.07865 0.08337 0.08557 Alpha virt. eigenvalues -- 0.08936 0.09298 0.09379 0.09528 0.10099 Alpha virt. eigenvalues -- 0.10343 0.10480 0.10743 0.10943 0.11302 Alpha virt. eigenvalues -- 0.11475 0.11604 0.12041 0.12250 0.12962 Alpha virt. eigenvalues -- 0.13237 0.13475 0.13645 0.13898 0.14018 Alpha virt. eigenvalues -- 0.14506 0.14768 0.15087 0.15158 0.15371 Alpha virt. eigenvalues -- 0.15438 0.15574 0.15815 0.15956 0.16217 Alpha virt. eigenvalues -- 0.16415 0.16609 0.16809 0.17046 0.17530 Alpha virt. eigenvalues -- 0.17815 0.18127 0.18254 0.18427 0.18591 Alpha virt. eigenvalues -- 0.18855 0.18969 0.19440 0.19546 0.19615 Alpha virt. eigenvalues -- 0.19751 0.20084 0.20278 0.20440 0.20831 Alpha virt. eigenvalues -- 0.20894 0.21225 0.21452 0.21735 0.22011 Alpha virt. eigenvalues -- 0.22232 0.22468 0.22746 0.22951 0.23120 Alpha virt. eigenvalues -- 0.23307 0.23533 0.23812 0.24302 0.24693 Alpha virt. eigenvalues -- 0.24974 0.25076 0.25373 0.25905 0.26013 Alpha virt. eigenvalues -- 0.26273 0.26418 0.26547 0.27003 0.27273 Alpha virt. eigenvalues -- 0.27577 0.27675 0.28067 0.28224 0.28569 Alpha virt. eigenvalues -- 0.28796 0.29008 0.29096 0.29389 0.29463 Alpha virt. eigenvalues -- 0.29642 0.29929 0.30341 0.30558 0.30702 Alpha virt. eigenvalues -- 0.31192 0.31427 0.31614 0.31785 0.31970 Alpha virt. eigenvalues -- 0.32175 0.32291 0.32560 0.32741 0.32980 Alpha virt. eigenvalues -- 0.33137 0.33445 0.33582 0.33797 0.34214 Alpha virt. eigenvalues -- 0.34420 0.34640 0.34785 0.35011 0.35377 Alpha virt. eigenvalues -- 0.35577 0.35586 0.35879 0.36208 0.36433 Alpha virt. eigenvalues -- 0.36700 0.37014 0.37107 0.37398 0.37886 Alpha virt. eigenvalues -- 0.38206 0.38594 0.38856 0.39289 0.39348 Alpha virt. eigenvalues -- 0.39516 0.39690 0.40252 0.40485 0.40578 Alpha virt. eigenvalues -- 0.41165 0.41447 0.41635 0.42082 0.42368 Alpha virt. eigenvalues -- 0.42534 0.43122 0.43417 0.43869 0.44037 Alpha virt. eigenvalues -- 0.44515 0.44942 0.45351 0.45713 0.45943 Alpha virt. eigenvalues -- 0.46397 0.46711 0.47327 0.47704 0.47934 Alpha virt. eigenvalues -- 0.48211 0.48332 0.48654 0.49054 0.49340 Alpha virt. eigenvalues -- 0.50114 0.50490 0.50734 0.51482 0.51734 Alpha virt. eigenvalues -- 0.51825 0.52485 0.52768 0.52970 0.53082 Alpha virt. eigenvalues -- 0.53571 0.54035 0.54220 0.54422 0.55069 Alpha virt. eigenvalues -- 0.55444 0.56034 0.56465 0.56651 0.56960 Alpha virt. eigenvalues -- 0.57252 0.57876 0.58515 0.58793 0.59257 Alpha virt. eigenvalues -- 0.59705 0.59798 0.60858 0.60965 0.61255 Alpha virt. eigenvalues -- 0.61404 0.61983 0.62514 0.62614 0.63085 Alpha virt. eigenvalues -- 0.63361 0.63815 0.64211 0.64419 0.65029 Alpha virt. eigenvalues -- 0.65149 0.65331 0.65749 0.66119 0.66365 Alpha virt. eigenvalues -- 0.66626 0.67080 0.67270 0.67772 0.68093 Alpha virt. eigenvalues -- 0.68392 0.68551 0.69318 0.69546 0.70144 Alpha virt. eigenvalues -- 0.70674 0.70913 0.71283 0.71900 0.72110 Alpha virt. eigenvalues -- 0.72372 0.72851 0.73304 0.73727 0.73898 Alpha virt. eigenvalues -- 0.74521 0.75017 0.75111 0.75539 0.75686 Alpha virt. eigenvalues -- 0.75999 0.76279 0.76719 0.76915 0.77562 Alpha virt. eigenvalues -- 0.77691 0.78070 0.78306 0.78417 0.78970 Alpha virt. eigenvalues -- 0.79272 0.80103 0.80296 0.80583 0.80845 Alpha virt. eigenvalues -- 0.80996 0.81634 0.81812 0.81986 0.82380 Alpha virt. eigenvalues -- 0.82717 0.82855 0.83161 0.83411 0.83947 Alpha virt. eigenvalues -- 0.84255 0.84478 0.85016 0.85087 0.85623 Alpha virt. eigenvalues -- 0.85676 0.86193 0.86504 0.86639 0.86894 Alpha virt. eigenvalues -- 0.87267 0.87496 0.88272 0.88446 0.88738 Alpha virt. eigenvalues -- 0.89461 0.90001 0.90204 0.90624 0.91044 Alpha virt. eigenvalues -- 0.91214 0.91840 0.92135 0.92404 0.92912 Alpha virt. eigenvalues -- 0.93732 0.94271 0.94298 0.94560 0.94767 Alpha virt. eigenvalues -- 0.94888 0.95618 0.95871 0.96075 0.96661 Alpha virt. eigenvalues -- 0.96979 0.97253 0.97526 0.97674 0.98124 Alpha virt. eigenvalues -- 0.98481 0.98736 0.99178 0.99431 1.00044 Alpha virt. eigenvalues -- 1.00305 1.00910 1.01640 1.01851 1.02021 Alpha virt. eigenvalues -- 1.02281 1.02922 1.03514 1.03623 1.03986 Alpha virt. eigenvalues -- 1.04496 1.04991 1.05748 1.06122 1.06701 Alpha virt. eigenvalues -- 1.06927 1.07058 1.07699 1.08523 1.08648 Alpha virt. eigenvalues -- 1.08890 1.09049 1.09531 1.10034 1.10647 Alpha virt. eigenvalues -- 1.11428 1.12262 1.12586 1.13328 1.13675 Alpha virt. eigenvalues -- 1.14090 1.14690 1.14962 1.15966 1.16943 Alpha virt. eigenvalues -- 1.17321 1.17821 1.18270 1.18704 1.19076 Alpha virt. eigenvalues -- 1.19213 1.19534 1.20172 1.20507 1.21554 Alpha virt. eigenvalues -- 1.21684 1.22479 1.23298 1.23857 1.24789 Alpha virt. eigenvalues -- 1.25270 1.25785 1.26122 1.26327 1.26975 Alpha virt. eigenvalues -- 1.27455 1.28075 1.28935 1.29427 1.30281 Alpha virt. eigenvalues -- 1.30423 1.31009 1.31386 1.32057 1.32413 Alpha virt. eigenvalues -- 1.32900 1.33641 1.34479 1.34779 1.35127 Alpha virt. eigenvalues -- 1.36088 1.36129 1.36517 1.36843 1.37781 Alpha virt. eigenvalues -- 1.38391 1.38814 1.39211 1.39553 1.40160 Alpha virt. eigenvalues -- 1.41197 1.41754 1.42663 1.43413 1.43681 Alpha virt. eigenvalues -- 1.44660 1.45366 1.45482 1.46646 1.46855 Alpha virt. eigenvalues -- 1.47528 1.48471 1.48802 1.49569 1.50342 Alpha virt. eigenvalues -- 1.50740 1.51400 1.51520 1.51780 1.52325 Alpha virt. eigenvalues -- 1.52849 1.53536 1.53850 1.55091 1.55784 Alpha virt. eigenvalues -- 1.56229 1.56951 1.57435 1.58145 1.59308 Alpha virt. eigenvalues -- 1.59736 1.59817 1.60622 1.61225 1.61486 Alpha virt. eigenvalues -- 1.62129 1.62513 1.62803 1.64203 1.64519 Alpha virt. eigenvalues -- 1.65224 1.65701 1.66555 1.66788 1.67882 Alpha virt. eigenvalues -- 1.68048 1.68430 1.69862 1.70576 1.71654 Alpha virt. eigenvalues -- 1.72357 1.74129 1.74830 1.75790 1.76815 Alpha virt. eigenvalues -- 1.77644 1.78445 1.79403 1.80147 1.81245 Alpha virt. eigenvalues -- 1.82067 1.82283 1.82764 1.84031 1.84307 Alpha virt. eigenvalues -- 1.85377 1.86141 1.86929 1.88203 1.88268 Alpha virt. eigenvalues -- 1.88999 1.90067 1.90342 1.92146 1.93507 Alpha virt. eigenvalues -- 1.94105 1.95907 1.96358 1.97032 1.98069 Alpha virt. eigenvalues -- 1.99764 1.99886 2.01025 2.01553 2.04580 Alpha virt. eigenvalues -- 2.04930 2.05705 2.06953 2.08070 2.09353 Alpha virt. eigenvalues -- 2.10043 2.10625 2.12008 2.13067 2.13303 Alpha virt. eigenvalues -- 2.14020 2.14187 2.15666 2.16883 2.17233 Alpha virt. eigenvalues -- 2.17961 2.19011 2.20615 2.21102 2.22477 Alpha virt. eigenvalues -- 2.23292 2.24104 2.24804 2.26230 2.27765 Alpha virt. eigenvalues -- 2.29546 2.30359 2.32107 2.33101 2.34194 Alpha virt. eigenvalues -- 2.35273 2.36193 2.37261 2.38474 2.39443 Alpha virt. eigenvalues -- 2.41139 2.41820 2.42733 2.44732 2.45833 Alpha virt. eigenvalues -- 2.47400 2.48899 2.49527 2.50159 2.50940 Alpha virt. eigenvalues -- 2.52187 2.53515 2.54918 2.55951 2.58245 Alpha virt. eigenvalues -- 2.58910 2.60512 2.61737 2.62779 2.63197 Alpha virt. eigenvalues -- 2.64137 2.64240 2.65670 2.68196 2.71485 Alpha virt. eigenvalues -- 2.72907 2.73278 2.73719 2.75049 2.77975 Alpha virt. eigenvalues -- 2.79615 2.80447 2.83885 2.85162 2.87733 Alpha virt. eigenvalues -- 2.88115 2.89302 2.91226 2.92337 2.92630 Alpha virt. eigenvalues -- 2.93010 2.94389 2.95689 2.97128 2.97467 Alpha virt. eigenvalues -- 2.98319 2.98993 2.99781 3.00861 3.01377 Alpha virt. eigenvalues -- 3.02411 3.03394 3.04107 3.04197 3.04859 Alpha virt. eigenvalues -- 3.05770 3.06653 3.07536 3.08821 3.09160 Alpha virt. eigenvalues -- 3.11637 3.12135 3.13467 3.14609 3.15890 Alpha virt. eigenvalues -- 3.17526 3.18069 3.18590 3.20516 3.21631 Alpha virt. eigenvalues -- 3.22206 3.22762 3.23504 3.23733 3.24190 Alpha virt. eigenvalues -- 3.26153 3.27584 3.27843 3.29097 3.30794 Alpha virt. eigenvalues -- 3.31827 3.32369 3.33115 3.34544 3.34964 Alpha virt. eigenvalues -- 3.35578 3.36088 3.37124 3.37900 3.39692 Alpha virt. eigenvalues -- 3.40153 3.40709 3.41529 3.42233 3.43045 Alpha virt. eigenvalues -- 3.43306 3.44234 3.44913 3.45445 3.45836 Alpha virt. eigenvalues -- 3.46447 3.47628 3.48115 3.48959 3.49744 Alpha virt. eigenvalues -- 3.49970 3.50035 3.50664 3.50941 3.51302 Alpha virt. eigenvalues -- 3.53042 3.53414 3.54130 3.54244 3.54521 Alpha virt. eigenvalues -- 3.55146 3.56012 3.56748 3.57177 3.57729 Alpha virt. eigenvalues -- 3.58269 3.59145 3.59343 3.60071 3.60898 Alpha virt. eigenvalues -- 3.62210 3.63627 3.63883 3.64733 3.65960 Alpha virt. eigenvalues -- 3.66147 3.66994 3.67696 3.68334 3.68722 Alpha virt. eigenvalues -- 3.68919 3.69135 3.69664 3.69956 3.71647 Alpha virt. eigenvalues -- 3.72097 3.72424 3.73721 3.74027 3.74707 Alpha virt. eigenvalues -- 3.74997 3.75440 3.76142 3.76676 3.77417 Alpha virt. eigenvalues -- 3.77561 3.78659 3.78794 3.79444 3.79704 Alpha virt. eigenvalues -- 3.81129 3.82748 3.83319 3.83880 3.84811 Alpha virt. eigenvalues -- 3.85049 3.85767 3.86746 3.87067 3.88027 Alpha virt. eigenvalues -- 3.88818 3.90724 3.90846 3.91914 3.92453 Alpha virt. eigenvalues -- 3.93021 3.93928 3.95022 3.96504 3.96939 Alpha virt. eigenvalues -- 3.97490 3.98304 4.00466 4.00658 4.01557 Alpha virt. eigenvalues -- 4.01986 4.02630 4.04044 4.05081 4.05720 Alpha virt. eigenvalues -- 4.06652 4.07211 4.08111 4.08696 4.09633 Alpha virt. eigenvalues -- 4.10231 4.11454 4.13307 4.13779 4.14309 Alpha virt. eigenvalues -- 4.16240 4.16864 4.17943 4.18234 4.20166 Alpha virt. eigenvalues -- 4.22618 4.23112 4.23511 4.24289 4.25918 Alpha virt. eigenvalues -- 4.28274 4.29201 4.31157 4.33913 4.35780 Alpha virt. eigenvalues -- 4.38599 4.41913 4.46413 4.49586 4.53248 Alpha virt. eigenvalues -- 4.55007 4.58475 4.63147 4.66613 4.69014 Alpha virt. eigenvalues -- 4.71860 4.77584 4.77861 4.84292 4.86583 Alpha virt. eigenvalues -- 4.89422 4.90923 4.92454 4.93205 4.96153 Alpha virt. eigenvalues -- 5.03085 5.08151 5.09201 5.11298 5.11803 Alpha virt. eigenvalues -- 5.13284 5.14075 5.15652 5.16997 5.17990 Alpha virt. eigenvalues -- 5.18681 5.21060 5.22041 5.23550 5.26402 Alpha virt. eigenvalues -- 5.28738 5.29020 5.32813 5.34711 5.39213 Alpha virt. eigenvalues -- 5.39626 5.41664 5.43541 5.49128 5.55588 Alpha virt. eigenvalues -- 5.60267 5.64710 5.66350 5.72706 5.78356 Alpha virt. eigenvalues -- 5.85348 5.88586 6.04367 6.06174 6.47382 Alpha virt. eigenvalues -- 6.53510 6.58892 6.68380 6.87313 6.91805 Alpha virt. eigenvalues -- 7.05236 7.15584 7.20931 7.36278 7.55662 Alpha virt. eigenvalues -- 8.30116 8.34597 8.36047 8.36786 8.38694 Alpha virt. eigenvalues -- 8.41800 8.43639 8.43996 8.44457 8.48688 Alpha virt. eigenvalues -- 8.49754 8.52167 8.53175 8.55209 8.58109 Alpha virt. eigenvalues -- 8.59094 8.59242 8.60127 8.62476 8.64354 Alpha virt. eigenvalues -- 8.64588 8.65255 8.67630 8.71439 8.74011 Alpha virt. eigenvalues -- 8.75877 8.78377 8.80525 8.81190 8.82570 Alpha virt. eigenvalues -- 8.84383 8.85115 8.87390 8.89221 8.90442 Alpha virt. eigenvalues -- 8.93278 8.93566 8.98322 9.02391 9.07414 Alpha virt. eigenvalues -- 9.18614 9.23436 9.25267 9.32157 9.37589 Alpha virt. eigenvalues -- 9.38824 9.58733 9.64586 9.83554 9.85221 Alpha virt. eigenvalues -- 17.47973 17.87975 17.97129 23.79592 23.83695 Alpha virt. eigenvalues -- 23.97481 23.99555 24.06800 24.07795 24.12072 Alpha virt. eigenvalues -- 24.14293 24.14671 24.16773 24.19861 24.20415 Alpha virt. eigenvalues -- 24.22601 24.26726 24.30061 24.31687 24.32154 Alpha virt. eigenvalues -- 24.33350 24.38472 24.40520 24.44447 35.72804 Alpha virt. eigenvalues -- 35.75479 35.85255 35.87254 36.01760 50.25154 Alpha virt. eigenvalues -- 67.00468 67.02340 189.60529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.639112 -0.006557 0.000636 -0.013910 -0.005658 0.000370 2 F -0.006557 9.262020 0.000126 0.000230 0.000663 0.000007 3 F 0.000636 0.000126 9.232060 -0.002882 0.000873 -0.002452 4 O -0.013910 0.000230 -0.002882 8.407620 0.070032 0.000106 5 H -0.005658 0.000663 0.000873 0.070032 0.447287 0.001953 6 N 0.000370 0.000007 -0.002452 0.000106 0.001953 6.883356 7 N 0.001777 0.000179 -0.010131 -0.002270 0.000058 -0.007678 8 N 0.009605 0.000231 -0.005038 0.016945 -0.030954 0.025830 9 N -0.250091 0.000676 0.000506 0.005620 -0.001074 -0.000003 10 N 0.000046 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.001251 -0.000239 -0.004423 0.028433 -0.030431 0.310058 12 C -0.006412 0.000218 0.005908 -0.048126 0.035745 0.205866 13 C -0.133462 0.003753 -0.030529 0.040461 -0.203953 0.003616 14 C -0.617645 0.004096 0.061390 0.145194 -0.056074 0.016728 15 C -0.382983 -0.018127 0.236344 -0.015236 0.046456 0.035559 16 C -0.164818 -0.082347 0.040302 -0.094952 0.143592 0.010866 17 C -0.086352 0.390492 0.017707 0.057503 0.075142 -0.000892 18 C 0.056671 -0.194541 0.042890 0.003008 0.024954 0.001709 19 C 0.015890 -0.005954 -0.217158 -0.004367 -0.025842 -0.009839 20 C 0.283205 -0.025961 0.096561 -0.006961 0.026802 -0.011117 21 C 0.262924 -0.008727 -0.171492 0.061030 -0.006475 -0.011042 22 C -1.133414 -0.006582 -0.032034 -0.091715 0.033733 -0.003831 23 C -3.353120 0.005470 -0.000142 0.037026 0.002918 -0.000023 24 C 2.871985 0.000596 -0.001998 0.008970 -0.008895 -0.000296 25 C 0.409545 0.000281 -0.000248 0.000799 -0.000177 -0.000005 26 C -0.179635 0.000026 -0.000001 0.000572 0.000491 -0.000002 27 C -0.070020 -0.000013 -0.000000 -0.000118 0.000072 -0.000000 28 C -0.014987 0.000013 0.000002 0.000031 0.000003 -0.000000 29 C 0.013274 0.000037 0.000030 -0.000133 -0.000183 0.000000 30 C 0.361006 0.000325 0.000303 -0.002263 -0.000815 0.000001 31 C -0.012751 0.000000 0.000000 0.000002 0.000001 -0.000000 32 H 0.000320 -0.000106 -0.000439 0.004257 -0.008235 -0.026816 33 H 0.000064 0.000002 -0.003353 -0.002130 0.003315 -0.011641 34 H 0.002139 -0.033561 -0.000544 -0.053976 -0.025140 -0.000008 35 H -0.001290 -0.000722 -0.000959 0.000655 0.000134 0.000060 36 H 0.121378 -0.000090 0.028383 0.002003 0.011227 -0.000090 37 H -0.242434 0.000050 0.000006 0.000351 0.000768 0.000000 38 H 0.025071 0.000013 -0.000000 0.000143 0.000058 -0.000000 39 H -0.000624 -0.000000 -0.000000 -0.000003 -0.000002 0.000000 40 H -0.000271 -0.000001 -0.000002 0.000005 0.000003 0.000000 41 H 0.006081 -0.000001 0.000064 -0.000455 -0.000216 -0.000002 42 H -0.009747 -0.000017 -0.035364 0.014041 -0.011232 -0.004054 43 H 0.002036 -0.000000 -0.003221 0.019973 -0.005069 0.002160 7 8 9 10 11 12 1 S 0.001777 0.009605 -0.250091 0.000046 0.001251 -0.006412 2 F 0.000179 0.000231 0.000676 -0.000000 -0.000239 0.000218 3 F -0.010131 -0.005038 0.000506 -0.000000 -0.004423 0.005908 4 O -0.002270 0.016945 0.005620 -0.000000 0.028433 -0.048126 5 H 0.000058 -0.030954 -0.001074 -0.000000 -0.030431 0.035745 6 N -0.007678 0.025830 -0.000003 0.000000 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-0.379695 -0.885791 0.320609 -0.151393 -0.071333 -0.425448 23 C -1.139915 0.278354 -0.002721 -0.090250 0.182110 -1.316673 24 C 1.243981 -0.118111 0.205272 -0.330797 -0.064601 0.229514 25 C 6.848273 0.797071 -0.808869 0.005193 -1.090495 1.025238 26 C 0.797071 7.163284 -0.299378 0.405864 -0.466512 -0.249147 27 C -0.808869 -0.299378 7.651047 -0.153428 -0.884824 -0.497530 28 C 0.005193 0.405864 -0.153428 8.515598 0.692794 0.034575 29 C -1.090495 -0.466512 -0.884824 0.692794 7.676373 -0.119293 30 C 1.025238 -0.249147 -0.497530 0.034575 -0.119293 6.953431 31 C -1.097857 -0.440503 0.578955 -4.630919 0.133099 -0.338767 32 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000002 33 H -0.000015 -0.000006 -0.000001 0.000001 0.000002 0.000029 34 H -0.014776 -0.012315 -0.001387 0.000120 0.004803 0.011588 35 H -0.002252 -0.000928 -0.000048 0.000030 0.000832 0.001295 36 H 0.020336 0.000919 -0.000131 0.002582 -0.007611 0.023524 37 H -0.056559 -0.036784 -0.029353 0.002064 0.024822 -0.012710 38 H -0.034229 0.479548 -0.006594 0.021345 -0.054200 0.015425 39 H 0.037294 -0.042335 0.369468 -0.029089 0.022275 -0.013000 40 H 0.037218 -0.013365 0.038268 -0.038266 0.345708 -0.031239 41 H -0.093647 -0.005311 -0.021333 0.020697 0.087459 0.399499 42 H -0.000450 0.000590 0.000168 -0.000040 -0.000186 -0.001834 43 H 0.001270 0.000277 0.000029 -0.000027 -0.000201 -0.000558 31 32 33 34 35 36 1 S -0.012751 0.000320 0.000064 0.002139 -0.001290 0.121378 2 F 0.000000 -0.000106 0.000002 -0.033561 -0.000722 -0.000090 3 F 0.000000 -0.000439 -0.003353 -0.000544 -0.000959 0.028383 4 O 0.000002 0.004257 -0.002130 -0.053976 0.000655 0.002003 5 H 0.000001 -0.008235 0.003315 -0.025140 0.000134 0.011227 6 N -0.000000 -0.026816 -0.011641 -0.000008 0.000060 -0.000090 7 N 0.000000 -0.064614 0.006881 0.002258 0.000361 -0.002379 8 N -0.000000 0.031245 -0.086359 -0.010835 -0.000806 -0.009363 9 N -0.003310 -0.000021 -0.000057 0.007364 0.000511 -0.027897 10 N -0.327739 -0.000000 -0.000000 0.000000 -0.000000 0.000001 11 C 0.000000 0.421084 -0.024926 0.002409 0.000012 -0.005798 12 C -0.000000 -0.040954 0.420542 0.002731 -0.000278 0.014973 13 C -0.000061 -0.000153 -0.008055 0.083278 -0.003183 -0.085215 14 C -0.000416 0.011811 0.045903 0.404410 0.011391 -0.241793 15 C 0.000769 0.005409 0.010916 0.089356 0.031178 -0.115837 16 C 0.000402 -0.002459 0.009285 0.371009 0.062199 0.103928 17 C 0.000075 -0.002874 0.001043 -0.468576 -0.065398 0.049468 18 C -0.000165 -0.001505 0.004973 -0.106312 0.347248 0.033237 19 C -0.000118 -0.002854 -0.008011 0.124414 0.009190 0.038165 20 C 0.000104 0.001818 -0.001796 -0.073356 -0.142625 -0.054362 21 C -0.000571 0.002421 0.003181 -0.157269 -0.013860 0.301260 22 C -0.008121 -0.000411 0.003772 0.007264 0.001275 -0.000831 23 C 0.025525 0.000110 -0.000129 0.021988 0.002153 -0.126611 24 C 0.093076 -0.000010 0.000208 -0.100523 -0.006721 0.063933 25 C -1.097857 0.000003 -0.000015 -0.014776 -0.002252 0.020336 26 C -0.440503 0.000000 -0.000006 -0.012315 -0.000928 0.000919 27 C 0.578955 0.000000 -0.000001 -0.001387 -0.000048 -0.000131 28 C -4.630919 0.000000 0.000001 0.000120 0.000030 0.002582 29 C 0.133099 0.000000 0.000002 0.004803 0.000832 -0.007611 30 C -0.338767 0.000002 0.000029 0.011588 0.001295 0.023524 31 C 12.919841 0.000000 0.000000 0.000029 0.000019 -0.000128 32 H 0.000000 0.650071 0.001978 0.000558 0.000018 -0.000447 33 H 0.000000 0.001978 0.646135 -0.000461 0.000052 0.004972 34 H 0.000029 0.000558 -0.000461 0.901989 0.002582 -0.011061 35 H 0.000019 0.000018 0.000052 0.002582 0.693887 0.001043 36 H -0.000128 -0.000447 0.004972 -0.011061 0.001043 0.911578 37 H 0.005608 -0.000004 0.000001 0.005154 0.000040 -0.002572 38 H 0.000313 0.000000 0.000000 -0.001489 0.000009 0.001194 39 H -0.041396 0.000000 -0.000000 0.000047 -0.000000 -0.000084 40 H -0.040488 -0.000000 -0.000000 -0.000053 0.000032 0.000201 41 H 0.012350 0.000001 -0.000009 0.001111 -0.000593 -0.005325 42 H 0.000007 0.001521 -0.026567 0.005569 -0.000092 -0.042559 43 H -0.000004 0.000237 0.001568 -0.005629 -0.000083 -0.008000 37 38 39 40 41 42 1 S -0.242434 0.025071 -0.000624 -0.000271 0.006081 -0.009747 2 F 0.000050 0.000013 -0.000000 -0.000001 -0.000001 -0.000017 3 F 0.000006 -0.000000 -0.000000 -0.000002 0.000064 -0.035364 4 O 0.000351 0.000143 -0.000003 0.000005 -0.000455 0.014041 5 H 0.000768 0.000058 -0.000002 0.000003 -0.000216 -0.011232 6 N 0.000000 -0.000000 0.000000 0.000000 -0.000002 -0.004054 7 N 0.000033 -0.000006 0.000000 0.000000 0.000014 0.003094 8 N -0.000010 -0.000001 0.000000 0.000000 -0.000013 0.045497 9 N 0.018315 0.000803 -0.000036 0.000756 -0.026070 0.006019 10 N -0.000036 0.000389 -0.003657 -0.003104 -0.000026 -0.000000 11 C -0.000002 -0.000001 0.000000 0.000000 0.000017 0.016194 12 C 0.000033 -0.000002 -0.000000 -0.000000 -0.000036 -0.005639 13 C 0.001803 -0.001042 0.000028 -0.000076 0.004491 0.460756 14 C 0.021741 -0.009956 0.000376 0.000521 0.003032 -0.105917 15 C 0.006996 -0.002460 0.000070 0.000113 -0.006531 -0.070635 16 C -0.001866 0.003608 -0.000140 0.000163 -0.011559 -0.096771 17 C -0.009371 0.002708 -0.000099 0.000264 -0.007051 -0.019722 18 C -0.001017 0.000436 -0.000018 0.000061 -0.001239 0.004475 19 C 0.000808 -0.000267 0.000007 -0.000016 -0.002310 0.008250 20 C 0.000433 -0.000571 0.000020 -0.000477 0.015154 0.140268 21 C -0.001466 0.000570 0.000174 0.001052 -0.007081 -0.007111 22 C 0.110678 -0.060399 0.004968 0.009551 -0.018408 -0.047776 23 C 0.659030 -0.078699 0.010977 0.003969 -0.029071 0.010200 24 C -0.302516 0.051334 0.000529 0.003156 0.014853 -0.011127 25 C -0.056559 -0.034229 0.037294 0.037218 -0.093647 -0.000450 26 C -0.036784 0.479548 -0.042335 -0.013365 -0.005311 0.000590 27 C -0.029353 -0.006594 0.369468 0.038268 -0.021333 0.000168 28 C 0.002064 0.021345 -0.029089 -0.038266 0.020697 -0.000040 29 C 0.024822 -0.054200 0.022275 0.345708 0.087459 -0.000186 30 C -0.012710 0.015425 -0.013000 -0.031239 0.399499 -0.001834 31 C 0.005608 0.000313 -0.041396 -0.040488 0.012350 0.000007 32 H -0.000004 0.000000 0.000000 -0.000000 0.000001 0.001521 33 H 0.000001 0.000000 -0.000000 -0.000000 -0.000009 -0.026567 34 H 0.005154 -0.001489 0.000047 -0.000053 0.001111 0.005569 35 H 0.000040 0.000009 -0.000000 0.000032 -0.000593 -0.000092 36 H -0.002572 0.001194 -0.000084 0.000201 -0.005325 -0.042559 37 H 0.853026 -0.043362 0.002676 -0.000182 -0.001432 0.000112 38 H -0.043362 0.687653 -0.015215 0.001759 -0.003811 -0.000044 39 H 0.002676 -0.015215 0.620852 -0.000829 0.001782 0.000002 40 H -0.000182 0.001759 -0.000829 0.621464 -0.020055 -0.000003 41 H -0.001432 -0.003811 0.001782 -0.020055 0.674134 0.000253 42 H 0.000112 -0.000044 0.000002 -0.000003 0.000253 0.743681 43 H -0.000129 0.000037 -0.000001 0.000000 0.000082 -0.022991 43 1 S 0.002036 2 F -0.000000 3 F -0.003221 4 O 0.019973 5 H -0.005069 6 N 0.002160 7 N -0.013872 8 N -0.052936 9 N -0.004549 10 N 0.000000 11 C 0.004069 12 C -0.031957 13 C 0.384183 14 C -0.060591 15 C -0.067856 16 C -0.001844 17 C 0.006940 18 C 0.001223 19 C -0.034153 20 C 0.005816 21 C 0.089365 22 C 0.051217 23 C -0.003164 24 C 0.009313 25 C 0.001270 26 C 0.000277 27 C 0.000029 28 C -0.000027 29 C -0.000201 30 C -0.000558 31 C -0.000004 32 H 0.000237 33 H 0.001568 34 H -0.005629 35 H -0.000083 36 H -0.008000 37 H -0.000129 38 H 0.000037 39 H -0.000001 40 H 0.000000 41 H 0.000082 42 H -0.022991 43 H 0.622265 Mulliken charges: 1 1 S -0.398206 2 F -0.285959 3 F -0.241683 4 O -0.585513 5 H 0.494149 6 N -0.408453 7 N -0.371683 8 N 0.353163 9 N -0.187636 10 N -0.225554 11 C 0.284620 12 C 0.266998 13 C 0.160912 14 C -0.000601 15 C 0.843522 16 C -0.163903 17 C -0.192202 18 C 0.250854 19 C -0.113295 20 C -0.188247 21 C -0.406886 22 C 0.682605 23 C 0.540053 24 C -0.417185 25 C 0.681418 26 C -0.245750 27 C -0.334534 28 C 0.992536 29 C -0.478658 30 C -0.019181 31 C -0.826859 32 H 0.019037 33 H 0.008694 34 H 0.025101 35 H 0.073637 36 H 0.013878 37 H 0.027259 38 H 0.019933 39 H 0.074987 40 H 0.084162 41 H 0.020514 42 H 0.059181 43 H 0.114776 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.398206 2 F -0.285959 3 F -0.241683 4 O -0.091364 6 N -0.408453 7 N -0.371683 8 N 0.353163 9 N -0.187636 10 N -0.225554 11 C 0.303656 12 C 0.275692 13 C 0.334869 14 C -0.000601 15 C 0.843522 16 C -0.138803 17 C -0.192202 18 C 0.324491 19 C -0.113295 20 C -0.188247 21 C -0.393008 22 C 0.682605 23 C 0.567312 24 C -0.417185 25 C 0.681418 26 C -0.225816 27 C -0.259547 28 C 0.992536 29 C -0.394496 30 C 0.001333 31 C -0.826859 Electronic spatial extent (au): = 100007.9157 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1515 Y= -4.9729 Z= -2.7176 Tot= 6.4844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.0063 YY= -252.0174 ZZ= -293.6194 XY= 23.4254 XZ= 31.8871 YZ= -68.8358 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 73.8747 YY= -16.1363 ZZ= -57.7383 XY= 23.4254 XZ= 31.8871 YZ= -68.8358 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -970.5929 YYY= -4917.8214 ZZZ= -6224.9301 XYY= -205.9758 XXY= -1215.2753 XXZ= -1109.3119 XZZ= -118.1551 YZZ= -2910.6529 YYZ= -2105.4170 XYZ= 286.9938 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7565.6384 YYYY= -73239.9948 ZZZZ= -115686.2586 XXXY= -6904.0615 XXXZ= -3881.1723 YYYX= -7078.7400 YYYZ= -37823.6143 ZZZX= -2020.6029 ZZZY= -57836.5457 XXYY= -10907.4373 XXZZ= -12491.3144 YYZZ= -38999.2702 XXYZ= -8422.0139 YYXZ= 847.9126 ZZXY= -130.0209 N-N= 2.861955614945D+03 E-N=-9.837279180331D+03 KE= 1.748944592570D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 1H13F2N5O1S1\JACOL\28-Jun-2023\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413_wB97X D_n-hexane_UV\\0,1\S,0,1.669572,5.269924,7.278492\F,0,-1.115095,8.0322 01,3.890003\F,0,3.891404,9.710675,3.949307\O,0,3.114491,5.648248,4.846 608\H,0,3.310391,5.419889,3.91627\N,0,5.280772,7.424239,0.936308\N,0,4 .419045,6.009503,2.463428\N,0,4.982847,7.078438,3.075643\N,0,2.048247, 7.513491,8.466227\N,0,-0.476386,9.384221,15.40588\C,0,4.621261,6.26786 5,1.183417\C,0,5.485258,7.908085,2.148351\C,0,4.947658,7.189127,4.5234 61\C,0,3.542159,6.942825,5.040569\C,0,2.431923,8.037997,4.930421\C,0,1 .069215,7.566259,4.581828\C,0,0.118709,8.445175,4.214008\C,0,0.358906, 9.865676,4.401165\C,0,1.646225,10.254505,4.347285\C,0,2.669011,9.40641 9,4.438405\C,0,3.080894,7.565697,6.292467\C,0,2.302079,6.892507,7.3515 22\C,0,1.021386,5.485232,8.851886\C,0,1.322223,6.728947,9.333537\C,0,0 .937315,7.281651,10.646632\C,0,0.398988,6.469723,11.652094\C,0,0.03170 4,7.00575,12.875771\C,0,0.204915,8.373576,13.114533\C,0,0.748794,9.193 463,12.120328\C,0,1.110788,8.64728,10.898933\C,0,-0.171927,8.933119,14 .382028\H,0,4.28036,5.596814,0.40873\H,0,5.976171,8.836688,2.397671\H, 0,0.844813,6.509516,4.642413\H,0,-0.460536,10.489147,4.752906\H,0,3.71 462,8.343864,6.705535\H,0,0.45332,4.697128,9.323782\H,0,0.273886,5.404 864,11.488626\H,0,-0.383098,6.37047,13.65008\H,0,0.88368,10.252689,12. 308044\H,0,1.53305,9.275191,10.123548\H,0,5.318213,8.173769,4.796091\H ,0,5.597748,6.424153,4.95677\\Version=ES64L-G16RevA.03\HF=-1754.696257 \RMSD=6.628e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 21 hours 33 minutes 26.6 seconds. Elapsed time: 0 days 5 hours 23 minutes 41.0 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 22:58:31 2023.