Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23812.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= 23814. 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 7-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tonitrile) ---------------------------------------------------------------------- 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=2,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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_GALJUC_2113413_opt_acetonitrile_UV ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93479 8.07971 6.76657 F -1.99042 10.80341 2.72563 F 2.42918 9.26987 -0.05254 O 1.11159 8.45285 4.49612 N 1.10936 11.30214 5.05105 N 2.12859 11.11532 5.93282 N 2.6188 12.80325 4.51265 N -0.48223 7.37606 6.52249 N 3.72435 4.02709 11.95505 C 3.00576 12.03419 5.56798 C 1.42363 12.31461 4.21761 C -0.09428 10.48297 5.10011 C -0.03805 9.22058 4.18166 C -1.34251 8.36716 4.40903 C -1.40467 7.13404 3.48458 C -1.4531 7.92691 5.85004 C -2.15212 7.34739 8.11721 C -0.84977 7.04265 7.81507 C 2.95393 4.53736 11.25903 C 0.12926 6.40412 8.71198 C -0.12433 6.26677 10.08731 C 0.79493 5.65528 10.92461 C 2.00237 5.16692 10.39988 C 2.27053 5.30177 9.02978 C 1.34192 5.91422 8.20076 C 0.08961 9.63704 2.71197 C 1.2119 9.26247 1.96579 C 1.32208 9.65205 0.6422 C 0.36095 10.40955 -0.00425 C -0.76218 10.79077 0.72497 C -0.87167 10.40273 2.04945 H 3.94762 12.1574 6.08104 H 0.7666 12.6622 3.43603 H 0.92595 7.98113 5.3305 H -2.19822 9.0065 4.18863 H -2.69476 7.17625 9.03282 H -1.04247 6.64874 10.51518 H 0.58654 5.55883 11.98261 H 3.20018 4.92613 8.62102 H 1.55175 6.00996 7.14416 H 1.98803 8.66793 2.42521 H 0.48402 10.69281 -1.04138 H -1.54928 11.383 0.27616 H -0.94525 11.10901 4.83561 H -0.20926 10.16952 6.13603 H -0.54603 6.48109 3.64759 H -2.31413 6.56467 3.68574 H -1.41926 7.43659 2.43642 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934790 8.079714 6.766573 2 9 0 -1.990419 10.803412 2.725627 3 9 0 2.429184 9.269870 -0.052538 4 8 0 1.111586 8.452849 4.496120 5 7 0 1.109360 11.302144 5.051048 6 7 0 2.128587 11.115315 5.932817 7 7 0 2.618797 12.803251 4.512645 8 7 0 -0.482230 7.376059 6.522487 9 7 0 3.724348 4.027093 11.955048 10 6 0 3.005761 12.034194 5.567979 11 6 0 1.423632 12.314615 4.217614 12 6 0 -0.094282 10.482973 5.100108 13 6 0 -0.038047 9.220579 4.181664 14 6 0 -1.342510 8.367159 4.409034 15 6 0 -1.404670 7.134037 3.484575 16 6 0 -1.453096 7.926908 5.850035 17 6 0 -2.152120 7.347390 8.117210 18 6 0 -0.849769 7.042654 7.815070 19 6 0 2.953926 4.537357 11.259026 20 6 0 0.129260 6.404117 8.711980 21 6 0 -0.124326 6.266773 10.087314 22 6 0 0.794926 5.655284 10.924608 23 6 0 2.002369 5.166922 10.399877 24 6 0 2.270528 5.301772 9.029784 25 6 0 1.341916 5.914217 8.200760 26 6 0 0.089613 9.637039 2.711970 27 6 0 1.211899 9.262471 1.965791 28 6 0 1.322077 9.652049 0.642202 29 6 0 0.360947 10.409547 -0.004250 30 6 0 -0.762178 10.790767 0.724971 31 6 0 -0.871667 10.402735 2.049451 32 1 0 3.947616 12.157398 6.081044 33 1 0 0.766600 12.662197 3.436027 34 1 0 0.925951 7.981132 5.330496 35 1 0 -2.198221 9.006497 4.188635 36 1 0 -2.694762 7.176247 9.032821 37 1 0 -1.042467 6.648737 10.515178 38 1 0 0.586541 5.558827 11.982612 39 1 0 3.200181 4.926134 8.621017 40 1 0 1.551752 6.009956 7.144156 41 1 0 1.988031 8.667932 2.425211 42 1 0 0.484015 10.692809 -1.041377 43 1 0 -1.549275 11.382998 0.276156 44 1 0 -0.945246 11.109011 4.835609 45 1 0 -0.209259 10.169524 6.136033 46 1 0 -0.546034 6.481090 3.647592 47 1 0 -2.314130 6.564665 3.685735 48 1 0 -1.419262 7.436591 2.436415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.963830 0.000000 3 F 8.757223 5.440849 0.000000 4 O 4.654820 4.275772 4.805609 0.000000 5 N 5.448140 3.907038 5.649660 2.902832 0.000000 6 N 5.962198 5.229681 6.270606 3.191726 1.360605 7 N 7.631142 5.332697 5.775953 4.604124 2.195814 8 N 2.563154 5.332685 7.435980 2.793902 4.484689 9 N 9.364194 12.796846 13.166104 9.058115 10.364832 10 C 7.236345 5.878401 6.290003 4.190801 2.097487 11 C 6.589948 4.020635 5.340019 3.884350 1.348509 12 C 4.076916 3.055516 5.864236 2.437278 1.456778 13 C 4.046535 2.904679 4.900829 1.417726 2.530866 14 C 2.859365 3.031332 5.911530 2.457135 3.877884 15 C 3.742604 3.792548 5.636611 3.015631 5.113443 16 C 1.748945 4.280761 7.191385 2.947422 4.312398 17 C 1.724265 6.406200 9.561854 4.998611 5.973163 18 C 2.553850 6.430149 8.809726 4.104996 5.442542 19 C 8.210201 11.684558 12.272877 8.028835 9.365028 20 C 3.997579 7.725494 9.503629 4.789128 6.193035 21 C 4.713044 8.846346 10.879136 6.129262 7.227788 22 C 6.089162 10.073959 11.671922 7.017984 8.153809 23 C 6.786810 10.325042 11.236963 6.815068 8.188308 24 C 6.319369 9.389681 9.912595 5.641502 7.292675 25 C 5.003647 8.061375 8.975494 4.496895 6.245360 26 C 5.292644 2.384774 3.640180 2.372747 3.046924 27 C 6.453019 3.634101 2.357009 2.658593 3.699945 28 C 7.622406 4.079084 1.361767 4.041667 4.712323 29 C 7.882515 3.624401 2.361948 4.964419 5.187763 30 C 6.969290 2.347629 3.619729 4.816473 4.741213 31 C 5.648375 1.367246 4.073986 3.704259 3.707154 32 H 8.029008 6.953586 6.947250 4.927345 3.138160 33 H 6.766977 3.400133 5.142193 4.354472 2.139047 34 H 4.120359 4.822429 5.735644 0.976299 3.337791 35 H 2.836763 2.326473 6.282499 3.369851 4.117505 36 H 2.451478 7.309796 10.638695 6.058024 6.881053 37 H 4.436285 8.879023 11.428006 6.642577 7.492748 38 H 6.779506 10.947062 12.728394 8.043544 9.016962 39 H 7.142961 9.810217 9.731035 5.815043 7.600639 40 H 4.955353 7.419407 7.949172 3.629541 5.708245 41 H 6.589961 4.525328 2.587699 2.259000 3.821800 42 H 8.915188 4.508367 2.605041 6.006258 6.154672 43 H 7.413289 2.555472 4.516800 5.785676 5.465754 44 H 4.106525 2.374405 6.217974 3.376538 2.074878 45 H 3.491906 3.899386 6.787427 2.716785 2.049092 46 H 4.241438 4.649595 5.506376 2.712109 5.287020 47 H 3.488862 4.358162 6.617541 3.994683 6.002339 48 H 4.632570 3.427149 4.936227 3.417654 5.307799 6 7 8 9 10 6 N 0.000000 7 N 2.259717 0.000000 8 N 4.598490 6.565839 0.000000 9 N 9.436981 11.559955 7.643533 0.000000 10 C 1.321696 1.361954 5.897066 10.267652 0.000000 11 C 2.208439 1.324473 5.773568 11.569105 2.098870 12 C 2.456503 3.617955 3.438980 10.161227 3.497922 13 C 3.369104 4.472573 3.013139 10.077371 4.370705 14 C 4.682178 5.948243 2.487779 10.072316 5.804977 15 C 5.859042 7.027461 3.184082 10.378287 6.914045 16 C 4.795961 6.492122 1.303153 8.904250 6.068835 17 C 6.106823 8.094502 2.309220 7.764422 7.420812 18 C 5.385169 7.491424 1.384563 6.866992 6.695521 19 C 8.504071 10.674782 6.503860 1.156878 9.412400 20 C 5.823782 8.048672 2.472341 5.393736 7.060932 21 C 6.770807 9.018160 3.750547 4.828756 7.967746 22 C 7.517218 9.774109 4.896005 3.506327 8.618106 23 C 7.440023 9.661936 5.107609 2.585146 8.456563 24 C 6.588523 8.763448 4.262262 3.506504 7.605930 25 C 5.728336 7.917791 2.877688 4.830310 6.866880 26 C 4.088590 4.434422 4.467558 11.406896 4.733609 27 C 4.473326 4.582898 5.214605 11.554516 4.886323 28 C 5.548172 5.156732 6.558461 12.860463 5.724743 29 C 6.234695 5.588385 7.246468 13.966853 6.378421 30 C 5.965192 5.461461 6.734226 13.856076 6.260847 31 C 4.958813 4.900320 5.414839 12.644881 5.484172 32 H 2.101612 2.154707 6.532963 10.032728 1.079586 33 H 3.237563 2.147006 6.247325 12.485472 3.154909 34 H 3.410605 5.175658 1.941631 8.206713 4.561723 35 H 5.119624 6.141985 3.324127 10.963050 6.176647 36 H 6.956362 8.962649 3.352163 7.724089 8.252317 37 H 7.141704 9.344159 4.096882 5.627501 8.358593 38 H 8.357780 10.602460 5.852997 3.491819 9.430298 39 H 6.832327 8.903129 4.895520 3.492676 7.738434 40 H 5.278709 7.362900 2.527804 5.638847 6.394523 41 H 4.279339 4.675052 4.955683 10.741042 4.716406 42 H 7.177918 6.313353 8.315437 14.961236 7.200146 43 H 6.752491 6.110465 7.497386 14.775553 7.012546 44 H 3.263794 3.959439 4.122484 11.074524 4.123443 45 H 2.530087 4.191635 2.833250 9.330791 3.759792 46 H 5.818238 7.122794 3.011654 9.657748 6.865865 47 H 6.745037 7.996093 3.472950 10.549124 7.858742 48 H 6.192340 7.029772 4.192574 11.343975 7.108127 11 12 13 14 15 11 C 0.000000 12 C 2.537276 0.000000 13 C 3.422113 1.562159 0.000000 14 C 4.823960 2.551926 1.575324 0.000000 15 C 5.947691 3.942390 2.589836 1.542426 0.000000 16 C 5.494755 2.990357 2.541537 1.510806 2.495274 17 C 7.257147 4.813469 4.844240 3.930136 4.697394 18 C 6.775221 4.447198 4.313223 3.687572 4.366858 19 C 10.602312 9.087034 8.998529 8.947018 9.283437 20 C 7.537155 5.452766 5.337060 4.953280 5.496498 21 C 8.568894 6.530656 6.603720 6.175634 6.781415 22 C 9.472367 7.617222 7.672840 7.373982 7.898039 23 C 9.468095 7.793837 7.698156 7.570993 7.956058 24 C 8.547174 6.919503 6.647619 6.618306 6.900262 25 C 7.539047 5.705282 5.384186 5.253594 5.592325 26 C 3.349027 2.540202 1.532885 2.558046 3.015762 27 C 3.798831 3.608279 2.544448 3.646372 3.699104 28 C 4.459052 4.750730 3.816267 4.789571 4.674892 29 C 4.752128 5.125143 4.369750 5.152688 5.100811 30 C 4.392998 4.436513 3.865046 4.447806 4.626001 31 C 3.691153 3.149170 2.576577 3.151650 3.609440 32 H 3.141271 4.483623 5.302646 6.719149 7.786063 33 H 1.078602 2.873900 3.612224 4.882872 5.939472 34 H 4.501696 2.711672 1.945594 2.478714 3.091406 35 H 4.905334 2.727146 2.170767 1.090674 2.152099 36 H 8.157831 5.758747 5.896707 4.962486 5.696416 37 H 8.822875 6.702492 6.909170 6.350433 7.056634 38 H 10.326499 8.489970 8.640216 8.304640 8.869207 39 H 8.782695 7.357224 6.973968 7.086430 7.243102 40 H 6.951963 5.186081 4.648862 4.627532 4.836995 41 H 4.102384 3.845189 2.737798 3.888254 3.871112 42 H 5.583021 6.172220 5.451621 6.200953 6.059392 43 H 5.024060 5.118355 4.713052 5.120422 5.326212 44 H 2.728916 1.089047 2.194728 2.803130 4.223361 45 H 3.308788 1.088398 2.179305 2.741405 4.203976 46 H 6.183407 4.281232 2.836914 2.184359 1.090949 47 H 6.878640 4.720309 3.532758 2.171679 1.091681 48 H 5.920290 4.258084 2.852413 2.182447 1.091051 16 17 18 19 20 16 C 0.000000 17 C 2.442244 0.000000 18 C 2.237693 1.371230 0.000000 19 C 7.756809 6.621103 5.710117 0.000000 20 C 3.607419 2.539333 1.473321 4.236859 0.000000 21 C 4.740908 3.026713 2.508257 3.720138 1.405245 22 C 5.997097 4.407923 3.781408 2.454155 2.428906 23 C 6.344984 5.217738 4.281856 1.428268 2.808591 24 C 5.555854 4.957536 3.773918 2.453749 2.429237 25 C 4.170003 3.777466 2.495117 3.721197 1.404237 26 C 3.892551 6.283668 5.801284 10.356795 6.815679 27 C 4.896251 7.268020 6.587270 10.570032 7.406305 28 C 6.148107 8.559044 7.935735 11.897057 8.780273 29 C 6.612632 9.036062 8.599045 12.964087 9.595302 30 C 5.911458 8.272483 8.020320 12.801597 9.155855 31 C 4.572988 6.913204 6.673304 11.569533 7.834545 32 H 6.864263 8.030500 7.223736 9.266280 7.389310 33 H 5.759987 7.660259 7.305336 11.488983 8.210082 34 H 2.435719 4.200229 3.194844 7.149807 3.815249 35 H 2.116831 4.264793 4.338898 9.823862 5.714035 36 H 3.497907 1.078005 2.214670 6.620227 2.945204 37 H 4.854472 2.733075 2.735486 4.580654 2.164326 38 H 6.883054 5.063650 4.651143 2.677964 3.408908 39 H 6.191605 5.896052 4.640183 2.677850 3.409291 40 H 3.791908 4.056382 2.698869 4.589858 2.153351 41 H 4.911201 7.161252 6.304381 9.799535 6.935658 42 H 7.674253 10.100532 9.671570 13.974619 10.660521 43 H 6.559111 8.839213 8.727148 13.702739 9.938303 44 H 3.378276 5.135683 5.041980 9.982508 6.190060 45 H 2.580359 3.957804 3.606485 8.244519 4.574756 46 H 2.786379 4.827781 4.216098 8.600101 5.109792 47 H 2.698385 4.502985 4.407293 9.445482 5.590981 48 H 3.448820 5.728566 5.423047 10.264930 6.545734 21 22 23 24 25 21 C 0.000000 22 C 1.385642 0.000000 23 C 2.414581 1.404193 0.000000 24 C 2.790147 2.427495 1.402586 0.000000 25 C 2.415212 2.790267 2.414697 1.387332 0.000000 26 C 8.111730 9.154194 9.096400 7.966537 6.749406 27 C 8.758929 9.666751 9.409154 8.167486 7.078315 28 C 10.137175 11.044451 10.760640 9.496105 8.432294 29 C 10.919603 11.926076 11.765426 10.552234 9.407044 30 C 10.417622 11.525205 11.527105 10.406550 9.170353 31 C 9.070388 10.202168 10.266618 9.198818 7.930028 32 H 8.205509 8.699256 8.444114 7.649006 7.089441 33 H 9.270103 10.255558 10.305410 9.366311 8.280634 34 H 5.164245 6.059771 5.897209 4.761469 3.561401 35 H 6.826532 8.097091 8.424181 7.558533 6.179961 36 H 2.923395 4.250895 5.288598 5.307332 4.310431 37 H 1.082565 2.128519 3.388229 3.872550 3.403136 38 H 2.144452 1.082636 2.159446 3.408971 3.872893 39 H 3.872943 3.409317 2.158026 1.082797 2.146176 40 H 3.396671 3.871743 3.393152 2.138634 1.081485 41 H 8.302737 9.096114 8.709338 7.418303 6.430970 42 H 11.991982 12.986844 12.796215 11.562145 10.439733 43 H 11.156391 12.316311 12.399335 11.322465 10.053154 44 H 7.190381 8.357466 8.657825 7.852155 6.598578 45 H 5.554395 6.657117 6.935250 6.182083 4.977638 46 H 6.457073 7.445475 7.335854 6.188037 4.961556 47 H 6.772311 7.930604 8.103428 7.153520 5.845956 48 H 7.847394 8.951263 8.959670 7.851402 6.570342 26 27 28 29 30 26 C 0.000000 27 C 1.398789 0.000000 28 C 2.408969 1.384124 0.000000 29 C 2.836942 2.433303 1.384007 0.000000 30 C 2.450470 2.787885 2.376478 1.392301 0.000000 31 C 1.396167 2.376646 2.712267 2.395218 1.384487 32 H 5.708507 5.727133 6.538443 7.276674 7.262049 33 H 3.183418 3.730687 4.144274 4.132129 3.631699 34 H 3.209076 3.611764 4.992893 5.888628 5.652848 35 H 2.795050 4.078661 5.038494 5.108637 4.152446 36 H 7.332216 8.340099 9.626374 10.072747 9.263909 37 H 8.432177 9.219858 10.587096 11.259291 10.634055 38 H 10.140195 10.697886 12.078923 12.933106 12.487062 39 H 8.172215 8.188353 9.461661 10.607747 10.603856 40 H 5.910825 6.124526 7.456071 8.477861 8.331648 41 H 2.150672 1.080243 2.142686 3.403367 3.867931 42 H 3.918905 3.408627 2.149411 1.082135 2.163927 43 H 3.415775 3.869830 3.372660 2.162217 1.082448 44 H 2.783429 4.037182 4.984792 5.061583 4.127001 45 H 3.478085 4.498150 5.726687 6.171371 5.474601 46 H 3.352529 3.695249 4.751546 5.439792 5.211693 47 H 4.020657 4.761223 5.658360 5.962813 5.388378 48 H 2.682276 3.237025 3.955047 4.238450 3.822473 31 32 33 34 35 31 C 0.000000 32 H 6.523655 0.000000 33 H 3.116357 4.167709 0.000000 34 H 4.456551 5.209125 5.052403 0.000000 35 H 2.878426 7.161054 4.766626 3.480757 0.000000 36 H 7.905780 8.811699 8.567425 5.240669 5.202164 37 H 9.262300 8.654930 9.463023 5.703584 6.849814 38 H 11.147085 9.469238 11.114603 7.087553 8.965902 39 H 9.474101 7.700734 9.625648 5.033156 8.089383 40 H 7.150209 6.682920 7.656304 2.750732 5.637079 41 H 3.365800 5.420467 4.297417 3.168657 4.555107 42 H 3.387512 8.054218 4.899540 6.938967 6.114823 43 H 2.136503 8.031951 4.121215 6.576153 4.623460 44 H 2.875225 5.156580 2.702153 3.678304 2.531617 45 H 4.146483 4.608066 3.802072 2.593579 3.016780 46 H 4.247280 7.637739 6.322488 2.692403 3.065963 47 H 4.414624 8.730729 6.836165 3.899967 2.495774 48 H 3.040989 8.023261 5.751884 3.764605 2.478237 36 37 38 39 40 36 H 0.000000 37 H 2.281606 0.000000 38 H 4.699390 2.448455 0.000000 39 H 6.323207 4.955327 4.304850 0.000000 40 H 4.791677 4.301372 4.954372 2.464367 0.000000 41 H 8.234937 8.871789 10.147641 7.338826 5.433564 42 H 11.133746 12.338502 13.999735 11.575576 9.490634 43 H 9.782028 11.291929 13.248539 11.570874 9.255019 44 H 6.011990 7.222257 9.177721 8.351158 6.129009 45 H 4.850651 5.680413 7.488278 6.729975 4.628118 46 H 5.839603 6.887546 8.462024 6.417708 4.104709 47 H 5.395391 6.947337 8.846681 7.579539 5.216648 48 H 6.723634 8.125829 9.933736 8.117324 5.746741 41 42 43 44 45 41 H 0.000000 42 H 4.287123 0.000000 43 H 4.950006 2.519230 0.000000 44 H 4.513646 6.062588 4.607443 0.000000 45 H 4.566515 7.229777 6.132399 1.765054 0.000000 46 H 3.563422 6.386392 6.033388 4.794623 4.462096 47 H 4.951893 6.871446 5.952022 4.883353 4.840398 48 H 3.622978 5.130347 4.500861 4.412198 4.756070 46 47 48 46 H 0.000000 47 H 1.770481 0.000000 48 H 1.772698 1.766874 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): 0.2256769 0.0705535 0.0648353 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 3100.7125132513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.08D-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= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3625 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2921 1733. Error on total polarization charges = 0.02278 SCF Done: E(RB3LYP) = -1795.87232912 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11825107D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3625 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2921 1733. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 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 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 NNew 6 *********************************************************************** 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 -1.7624 1.1848 -1.5525 6.9198 0.6879 2 -0.2181 -0.1597 0.5793 0.4086 0.0451 3 -0.2806 0.3152 -0.5541 0.4851 0.0538 4 -0.0062 -0.3563 0.5855 0.4699 0.0550 5 0.2289 -0.2355 0.3823 0.2540 0.0304 6 0.1139 -0.2577 0.6799 0.5416 0.0667 7 0.1829 -0.1335 0.0728 0.0566 0.0070 8 -0.1892 0.2066 -0.2120 0.1234 0.0154 9 0.3428 -0.2496 0.1680 0.2080 0.0263 10 0.2219 -0.2220 -0.0617 0.1023 0.0132 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2628 -0.1762 0.2311 0.1535 0.6865 2 0.0368 0.0264 -0.0959 0.0112 0.0453 3 0.0466 -0.0523 0.0923 0.0134 0.0538 4 0.0020 0.0628 -0.1037 0.0147 0.0558 5 -0.0410 0.0422 -0.0688 0.0082 0.0305 6 -0.0215 0.0477 -0.1264 0.0187 0.0676 7 -0.0336 0.0245 -0.0132 0.0019 0.0068 8 0.0356 -0.0392 0.0404 0.0044 0.0157 9 -0.0649 0.0477 -0.0317 0.0075 0.0263 10 -0.0432 0.0422 0.0124 0.0038 0.0131 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6643 4.2885 -3.1182 2 -1.8406 -0.1112 -0.6901 3 1.9985 0.9462 -0.5110 4 -2.5516 -0.8086 -0.3250 5 -1.5215 -0.7817 0.4799 6 -2.2917 -0.0440 0.4718 7 -0.5656 -0.9715 0.2941 8 1.0234 0.4290 -0.6128 9 -1.3735 -1.2622 0.5210 10 -0.5850 -1.3723 0.3071 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0607 -4.3161 7.5562 2.9189 4.7586 -0.1387 2 -0.2490 0.8515 -2.2100 0.6175 0.5183 -1.0987 3 0.1355 -1.3670 2.5758 0.4271 0.9103 0.4299 4 -0.6759 1.8537 -1.3400 0.4168 -0.0784 -1.0098 5 -0.1309 1.0791 -1.9503 -0.3775 -0.8051 -0.2447 6 0.0097 1.5388 -1.9707 -0.4569 -0.1839 -1.8525 7 -0.1873 0.4454 -1.2725 -0.0699 -0.8510 0.7389 8 0.1563 -1.3370 0.1221 0.5192 0.2283 0.5379 9 -0.2700 1.1872 -0.7847 -0.6948 -1.1784 0.3570 10 -0.0505 1.0753 0.0517 -0.2662 -0.9647 0.9825 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 87.2327 135.5216 -163.3921 19.7874 89.76 2 -20.7005 37.0200 -35.2625 -6.3143 91.22 3 -20.4386 56.4461 -51.0242 -5.0056 90.77 4 -111.5535 140.6033 -118.4112 -29.7871 93.89 5 -11.9397 26.4849 -28.8235 -4.7594 91.29 6 9.1641 -53.8772 -2.7044 -15.8059 92.22 7 -11.2637 -20.2643 -1.4229 -10.9836 99.82 8 -21.9472 18.3715 -16.0110 -6.5289 93.53 9 2.7945 51.2401 -7.8971 15.3792 85.77 10 -30.5837 -18.4193 -56.5839 -35.1957 107.87 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 7059.5195 -3592.9540 -3423.2769 14.4295 2 -283.8665 -12.5645 282.6980 -4.5776 3 396.5286 -210.9305 -200.2098 -4.8706 4 -11.1684 -203.7544 134.5627 -26.7867 5 246.2308 -130.1632 -129.7382 -4.5568 6 184.6491 -8.0219 -226.8459 -16.7396 7 73.1610 -91.7459 -15.1404 -11.2418 8 136.8900 -62.6742 -91.8623 -5.8822 9 332.9706 -222.7841 -61.9091 16.0925 10 91.8004 -215.4615 13.4070 -36.7514 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4632 -0.2088 -0.3588 1.0308 0.6872 2 -0.0080 -0.0042 -0.0555 0.0678 0.0452 3 -0.0131 -0.0165 -0.0511 0.0807 0.0538 4 -0.0000 -0.0224 -0.0607 0.0831 0.0554 5 -0.0094 -0.0099 -0.0263 0.0456 0.0304 6 -0.0025 -0.0123 -0.0860 0.1007 0.0671 7 -0.0061 -0.0033 -0.0010 0.0104 0.0069 8 -0.0067 -0.0081 -0.0086 0.0234 0.0156 9 -0.0222 -0.0119 -0.0053 0.0395 0.0263 10 -0.0096 -0.0094 -0.0008 0.0197 0.0131 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0574 eV 305.57 nm f=0.6879 =0.000 113 -> 114 0.69876 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72322152 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 4.5028 eV 275.35 nm f=0.0451 =0.000 109 -> 114 0.35459 112 -> 114 0.14771 113 -> 115 0.52775 113 -> 116 -0.15566 113 -> 117 0.17920 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5282 eV 273.80 nm f=0.0538 =0.000 112 -> 114 0.68529 113 -> 115 -0.12484 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7766 eV 259.56 nm f=0.0550 =0.000 109 -> 114 -0.40200 113 -> 115 0.41838 113 -> 116 0.13354 113 -> 117 -0.32855 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8795 eV 254.09 nm f=0.0304 =0.000 111 -> 114 0.69630 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0256 eV 246.71 nm f=0.0667 =0.000 106 -> 114 -0.11859 109 -> 114 0.10374 110 -> 114 0.31394 110 -> 118 0.16377 112 -> 115 -0.28548 112 -> 116 -0.28102 113 -> 116 0.38532 113 -> 117 0.13107 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0486 eV 245.58 nm f=0.0070 =0.000 106 -> 114 -0.18800 110 -> 114 0.57039 112 -> 115 0.10575 112 -> 116 0.17920 113 -> 116 -0.25230 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1080 eV 242.73 nm f=0.0154 =0.000 110 -> 118 -0.14281 112 -> 115 0.39616 112 -> 116 0.25282 113 -> 116 0.47375 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1599 eV 240.29 nm f=0.0263 =0.000 103 -> 114 -0.10563 106 -> 114 0.56537 106 -> 115 0.12149 107 -> 114 0.19781 109 -> 114 -0.11087 110 -> 114 0.22638 113 -> 117 0.13674 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2465 eV 236.32 nm f=0.0132 =0.000 108 -> 114 0.14917 109 -> 114 -0.15348 110 -> 118 -0.12324 111 -> 115 0.11885 112 -> 115 -0.36411 112 -> 116 0.38030 112 -> 117 0.12109 113 -> 117 0.24359 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90320 -24.70846 -24.70192 -19.13409 -14.41291 Alpha occ. eigenvalues -- -14.34975 -14.33882 -14.32775 -14.31878 -10.27609 Alpha occ. eigenvalues -- -10.27228 -10.27183 -10.26129 -10.24767 -10.23455 Alpha occ. eigenvalues -- -10.23155 -10.22942 -10.22878 -10.22794 -10.22025 Alpha occ. eigenvalues -- -10.21703 -10.21434 -10.21332 -10.20603 -10.20570 Alpha occ. eigenvalues -- -10.20136 -10.19987 -10.19868 -10.19720 -10.19616 Alpha occ. eigenvalues -- -10.17246 -7.98836 -5.95107 -5.94746 -5.94486 Alpha occ. eigenvalues -- -1.24345 -1.23707 -1.09236 -1.04829 -0.99142 Alpha occ. eigenvalues -- -0.93015 -0.91856 -0.89215 -0.89091 -0.85820 Alpha occ. eigenvalues -- -0.83590 -0.82100 -0.81194 -0.78933 -0.77704 Alpha occ. eigenvalues -- -0.77081 -0.75384 -0.74198 -0.68712 -0.67279 Alpha occ. eigenvalues -- -0.65657 -0.64746 -0.63977 -0.63944 -0.61989 Alpha occ. eigenvalues -- -0.60885 -0.60295 -0.57427 -0.57267 -0.55847 Alpha occ. eigenvalues -- -0.55200 -0.54897 -0.53418 -0.52910 -0.51024 Alpha occ. eigenvalues -- -0.50236 -0.49356 -0.49231 -0.48421 -0.48041 Alpha occ. eigenvalues -- -0.47450 -0.47118 -0.46220 -0.45559 -0.45466 Alpha occ. eigenvalues -- -0.44792 -0.44564 -0.44392 -0.43991 -0.43684 Alpha occ. eigenvalues -- -0.42970 -0.41900 -0.41585 -0.41469 -0.40276 Alpha occ. eigenvalues -- -0.39714 -0.39168 -0.39015 -0.38398 -0.38021 Alpha occ. eigenvalues -- -0.37541 -0.37343 -0.36659 -0.36522 -0.35472 Alpha occ. eigenvalues -- -0.35156 -0.34814 -0.31498 -0.31049 -0.30371 Alpha occ. eigenvalues -- -0.29988 -0.29907 -0.29721 -0.28360 -0.28041 Alpha occ. eigenvalues -- -0.27592 -0.26043 -0.24378 Alpha virt. eigenvalues -- -0.08131 -0.05178 -0.04217 -0.03330 -0.02401 Alpha virt. eigenvalues -- -0.01802 -0.01390 -0.00893 -0.00070 0.00377 Alpha virt. eigenvalues -- 0.00725 0.00776 0.00955 0.01148 0.01374 Alpha virt. eigenvalues -- 0.02060 0.02211 0.02312 0.02564 0.02724 Alpha virt. eigenvalues -- 0.03000 0.03423 0.03984 0.04207 0.04448 Alpha virt. eigenvalues -- 0.05035 0.05163 0.05311 0.05536 0.06015 Alpha virt. eigenvalues -- 0.06164 0.06340 0.06926 0.07140 0.07218 Alpha virt. eigenvalues -- 0.07644 0.07869 0.08118 0.08219 0.08754 Alpha virt. eigenvalues -- 0.08999 0.09101 0.09680 0.09806 0.09949 Alpha virt. eigenvalues -- 0.10225 0.10307 0.10508 0.10659 0.10874 Alpha virt. eigenvalues -- 0.11083 0.11409 0.11582 0.11767 0.11983 Alpha virt. eigenvalues -- 0.12079 0.12366 0.12462 0.12562 0.12757 Alpha virt. eigenvalues -- 0.12864 0.13063 0.13191 0.13261 0.13490 Alpha virt. eigenvalues -- 0.13794 0.13984 0.14173 0.14335 0.14695 Alpha virt. eigenvalues -- 0.14734 0.14933 0.15252 0.15418 0.15637 Alpha virt. eigenvalues -- 0.15797 0.15964 0.16070 0.16391 0.16611 Alpha virt. eigenvalues -- 0.16972 0.17104 0.17192 0.17476 0.17802 Alpha virt. eigenvalues -- 0.18024 0.18238 0.18382 0.18570 0.18735 Alpha virt. eigenvalues -- 0.18865 0.19228 0.19419 0.19483 0.19964 Alpha virt. eigenvalues -- 0.20260 0.20366 0.20440 0.20803 0.20831 Alpha virt. eigenvalues -- 0.21583 0.21684 0.21952 0.22166 0.22191 Alpha virt. eigenvalues -- 0.22706 0.22827 0.23007 0.23242 0.23390 Alpha virt. eigenvalues -- 0.23795 0.24096 0.24176 0.24378 0.24529 Alpha virt. eigenvalues -- 0.24562 0.24837 0.25106 0.25168 0.25735 Alpha virt. eigenvalues -- 0.25837 0.25874 0.25952 0.26320 0.26430 Alpha virt. eigenvalues -- 0.26687 0.26787 0.27097 0.27206 0.27284 Alpha virt. eigenvalues -- 0.27610 0.27709 0.27937 0.28331 0.28504 Alpha virt. eigenvalues -- 0.28727 0.29015 0.29161 0.29205 0.29676 Alpha virt. eigenvalues -- 0.29955 0.30164 0.30307 0.30727 0.30925 Alpha virt. eigenvalues -- 0.31012 0.31231 0.31366 0.31678 0.32147 Alpha virt. eigenvalues -- 0.32545 0.32759 0.32993 0.33124 0.33248 Alpha virt. eigenvalues -- 0.33497 0.33883 0.34173 0.34699 0.34791 Alpha virt. eigenvalues -- 0.35083 0.35239 0.35795 0.35944 0.36174 Alpha virt. eigenvalues -- 0.36819 0.37344 0.37531 0.37851 0.38103 Alpha virt. eigenvalues -- 0.38283 0.38606 0.39176 0.39282 0.39544 Alpha virt. eigenvalues -- 0.39808 0.40104 0.40397 0.40597 0.40952 Alpha virt. eigenvalues -- 0.41042 0.41167 0.41674 0.41889 0.42196 Alpha virt. eigenvalues -- 0.42968 0.43153 0.43414 0.43767 0.44013 Alpha virt. eigenvalues -- 0.44346 0.44443 0.44751 0.45434 0.45684 Alpha virt. eigenvalues -- 0.46099 0.46292 0.46531 0.46687 0.46892 Alpha virt. eigenvalues -- 0.47218 0.47599 0.48073 0.48206 0.48375 Alpha virt. eigenvalues -- 0.49090 0.49219 0.49372 0.50184 0.50441 Alpha virt. eigenvalues -- 0.50749 0.50810 0.51106 0.51461 0.52067 Alpha virt. eigenvalues -- 0.52432 0.52791 0.53065 0.53623 0.54088 Alpha virt. eigenvalues -- 0.54304 0.54590 0.54895 0.55339 0.55459 Alpha virt. eigenvalues -- 0.55715 0.55858 0.56961 0.57075 0.57373 Alpha virt. eigenvalues -- 0.57700 0.58457 0.58621 0.58703 0.59162 Alpha virt. eigenvalues -- 0.59412 0.59672 0.59904 0.60437 0.60775 Alpha virt. eigenvalues -- 0.61137 0.61424 0.61754 0.62184 0.62503 Alpha virt. eigenvalues -- 0.62791 0.62998 0.63484 0.64004 0.64120 Alpha virt. eigenvalues -- 0.64407 0.64777 0.65219 0.65467 0.65713 Alpha virt. eigenvalues -- 0.66094 0.66234 0.66551 0.66796 0.67217 Alpha virt. eigenvalues -- 0.67508 0.67976 0.68452 0.68591 0.68870 Alpha virt. eigenvalues -- 0.69048 0.69646 0.69869 0.70195 0.70900 Alpha virt. eigenvalues -- 0.71228 0.71876 0.71916 0.72341 0.72759 Alpha virt. eigenvalues -- 0.72971 0.73067 0.73256 0.73642 0.73708 Alpha virt. eigenvalues -- 0.74195 0.74467 0.74979 0.75202 0.75621 Alpha virt. eigenvalues -- 0.75978 0.76124 0.76710 0.76977 0.77172 Alpha virt. eigenvalues -- 0.77384 0.77572 0.77905 0.78234 0.78536 Alpha virt. eigenvalues -- 0.78985 0.79310 0.79794 0.80258 0.80411 Alpha virt. eigenvalues -- 0.80496 0.81268 0.81564 0.81953 0.82199 Alpha virt. eigenvalues -- 0.82429 0.82554 0.82918 0.83089 0.83572 Alpha virt. eigenvalues -- 0.84184 0.84488 0.85073 0.85544 0.85923 Alpha virt. eigenvalues -- 0.86120 0.86375 0.86662 0.86950 0.87409 Alpha virt. eigenvalues -- 0.87620 0.87988 0.88093 0.88273 0.88619 Alpha virt. eigenvalues -- 0.88849 0.89247 0.89522 0.89850 0.90320 Alpha virt. eigenvalues -- 0.90483 0.91066 0.91435 0.91804 0.92142 Alpha virt. eigenvalues -- 0.92262 0.92728 0.92925 0.93447 0.93592 Alpha virt. eigenvalues -- 0.94311 0.94433 0.94722 0.95076 0.95520 Alpha virt. eigenvalues -- 0.95645 0.95998 0.96561 0.97158 0.97318 Alpha virt. eigenvalues -- 0.97838 0.98162 0.98373 0.99043 0.99290 Alpha virt. eigenvalues -- 0.99685 0.99918 0.99960 1.00862 1.01409 Alpha virt. eigenvalues -- 1.01608 1.01846 1.01962 1.02811 1.03123 Alpha virt. eigenvalues -- 1.03247 1.04100 1.04463 1.04707 1.05124 Alpha virt. eigenvalues -- 1.05778 1.06134 1.06601 1.07121 1.07544 Alpha virt. eigenvalues -- 1.08012 1.08524 1.09089 1.09493 1.09891 Alpha virt. eigenvalues -- 1.10476 1.10711 1.11021 1.11200 1.12003 Alpha virt. eigenvalues -- 1.12492 1.13379 1.14357 1.14402 1.15126 Alpha virt. eigenvalues -- 1.15591 1.16420 1.16596 1.17400 1.17473 Alpha virt. eigenvalues -- 1.18023 1.18222 1.19210 1.19435 1.19507 Alpha virt. eigenvalues -- 1.20576 1.20691 1.21609 1.22169 1.22197 Alpha virt. eigenvalues -- 1.22550 1.23420 1.23872 1.24509 1.25077 Alpha virt. eigenvalues -- 1.25619 1.26052 1.26287 1.26914 1.27532 Alpha virt. eigenvalues -- 1.28253 1.28984 1.29319 1.30118 1.30414 Alpha virt. eigenvalues -- 1.31022 1.31841 1.31991 1.32981 1.33311 Alpha virt. eigenvalues -- 1.33847 1.34412 1.34551 1.35491 1.36031 Alpha virt. eigenvalues -- 1.36701 1.37459 1.38063 1.38572 1.39057 Alpha virt. eigenvalues -- 1.39661 1.40501 1.40752 1.41273 1.41732 Alpha virt. eigenvalues -- 1.42043 1.42834 1.42933 1.43371 1.43891 Alpha virt. eigenvalues -- 1.44147 1.44652 1.45060 1.45369 1.46570 Alpha virt. eigenvalues -- 1.46956 1.47516 1.48310 1.48720 1.49611 Alpha virt. eigenvalues -- 1.49921 1.50544 1.50978 1.51450 1.52269 Alpha virt. eigenvalues -- 1.52538 1.52925 1.53771 1.55073 1.55413 Alpha virt. eigenvalues -- 1.56018 1.56333 1.56817 1.57890 1.58359 Alpha virt. eigenvalues -- 1.59600 1.59926 1.60457 1.61153 1.62440 Alpha virt. eigenvalues -- 1.63110 1.64173 1.66075 1.66453 1.66486 Alpha virt. eigenvalues -- 1.67354 1.67698 1.67829 1.69732 1.70378 Alpha virt. eigenvalues -- 1.70605 1.71865 1.71952 1.72953 1.73459 Alpha virt. eigenvalues -- 1.75110 1.75762 1.76805 1.77147 1.78431 Alpha virt. eigenvalues -- 1.79112 1.79491 1.80017 1.81130 1.81576 Alpha virt. eigenvalues -- 1.82807 1.83731 1.84518 1.84943 1.85937 Alpha virt. eigenvalues -- 1.86665 1.87316 1.87626 1.88333 1.89348 Alpha virt. eigenvalues -- 1.89712 1.90134 1.92141 1.93186 1.94469 Alpha virt. eigenvalues -- 1.95407 1.96395 1.96962 1.97861 1.98728 Alpha virt. eigenvalues -- 1.99121 2.00473 2.00870 2.01787 2.03139 Alpha virt. eigenvalues -- 2.04009 2.04322 2.04955 2.05329 2.06177 Alpha virt. eigenvalues -- 2.06819 2.07654 2.08354 2.09083 2.09984 Alpha virt. eigenvalues -- 2.10476 2.11559 2.13200 2.14701 2.15502 Alpha virt. eigenvalues -- 2.16055 2.17229 2.17428 2.18415 2.19207 Alpha virt. eigenvalues -- 2.20154 2.22683 2.23952 2.24914 2.25762 Alpha virt. eigenvalues -- 2.27081 2.28026 2.29124 2.29861 2.30294 Alpha virt. eigenvalues -- 2.31617 2.33210 2.34466 2.35663 2.35902 Alpha virt. eigenvalues -- 2.37113 2.38018 2.38949 2.40231 2.40571 Alpha virt. eigenvalues -- 2.42716 2.43386 2.45014 2.45495 2.45903 Alpha virt. eigenvalues -- 2.47346 2.48178 2.48555 2.49788 2.51768 Alpha virt. eigenvalues -- 2.52148 2.52986 2.53210 2.54219 2.55142 Alpha virt. eigenvalues -- 2.56568 2.57663 2.59435 2.60061 2.61249 Alpha virt. eigenvalues -- 2.62156 2.63929 2.64926 2.65633 2.66312 Alpha virt. eigenvalues -- 2.67574 2.70376 2.71432 2.72967 2.75488 Alpha virt. eigenvalues -- 2.75742 2.76819 2.79105 2.80390 2.81845 Alpha virt. eigenvalues -- 2.83041 2.83486 2.86201 2.87061 2.87398 Alpha virt. eigenvalues -- 2.87550 2.88268 2.88989 2.89537 2.90321 Alpha virt. eigenvalues -- 2.91431 2.92012 2.92706 2.94283 2.94451 Alpha virt. eigenvalues -- 2.94724 2.95024 2.95370 2.96641 2.97000 Alpha virt. eigenvalues -- 2.99542 3.00039 3.01771 3.02372 3.02663 Alpha virt. eigenvalues -- 3.05825 3.06422 3.07570 3.08522 3.09881 Alpha virt. eigenvalues -- 3.09987 3.10777 3.12511 3.12718 3.13582 Alpha virt. eigenvalues -- 3.13734 3.14745 3.15266 3.16838 3.17038 Alpha virt. eigenvalues -- 3.17231 3.18210 3.20134 3.21254 3.22685 Alpha virt. eigenvalues -- 3.23326 3.24238 3.25911 3.26180 3.26972 Alpha virt. eigenvalues -- 3.27759 3.28735 3.29159 3.30064 3.30495 Alpha virt. eigenvalues -- 3.31457 3.31854 3.32649 3.33678 3.34272 Alpha virt. eigenvalues -- 3.34934 3.35138 3.35923 3.36887 3.38234 Alpha virt. eigenvalues -- 3.38856 3.38875 3.39630 3.40164 3.40913 Alpha virt. eigenvalues -- 3.41446 3.41650 3.42304 3.42828 3.43695 Alpha virt. eigenvalues -- 3.44106 3.44420 3.45204 3.46084 3.46478 Alpha virt. eigenvalues -- 3.47026 3.47165 3.47772 3.48235 3.48978 Alpha virt. eigenvalues -- 3.49340 3.50765 3.51366 3.51683 3.52514 Alpha virt. eigenvalues -- 3.53038 3.53674 3.55125 3.55421 3.55948 Alpha virt. eigenvalues -- 3.57031 3.57427 3.57896 3.58297 3.58651 Alpha virt. eigenvalues -- 3.59699 3.59782 3.60406 3.60665 3.60927 Alpha virt. eigenvalues -- 3.62209 3.62842 3.63422 3.63743 3.64383 Alpha virt. eigenvalues -- 3.64755 3.65009 3.65368 3.66727 3.66899 Alpha virt. eigenvalues -- 3.67558 3.68044 3.68402 3.69037 3.69719 Alpha virt. eigenvalues -- 3.70645 3.70941 3.70990 3.71605 3.73216 Alpha virt. eigenvalues -- 3.73430 3.74684 3.75505 3.76034 3.76664 Alpha virt. eigenvalues -- 3.76960 3.77738 3.78389 3.79192 3.80036 Alpha virt. eigenvalues -- 3.80624 3.81675 3.82805 3.82990 3.84090 Alpha virt. eigenvalues -- 3.84660 3.85909 3.86742 3.86947 3.87695 Alpha virt. eigenvalues -- 3.88344 3.88712 3.90657 3.91084 3.91920 Alpha virt. eigenvalues -- 3.92191 3.93631 3.96150 3.96407 3.97153 Alpha virt. eigenvalues -- 3.99304 4.00488 4.00724 4.01569 4.03234 Alpha virt. eigenvalues -- 4.04165 4.04830 4.06558 4.06577 4.06781 Alpha virt. eigenvalues -- 4.07326 4.07504 4.08504 4.09700 4.10740 Alpha virt. eigenvalues -- 4.11583 4.13101 4.15069 4.15617 4.16041 Alpha virt. eigenvalues -- 4.18400 4.19191 4.19857 4.20893 4.22574 Alpha virt. eigenvalues -- 4.24342 4.24784 4.28534 4.31305 4.31712 Alpha virt. eigenvalues -- 4.35349 4.38471 4.39701 4.43104 4.48914 Alpha virt. eigenvalues -- 4.49820 4.51200 4.54011 4.56362 4.58090 Alpha virt. eigenvalues -- 4.62750 4.67499 4.68359 4.73266 4.79352 Alpha virt. eigenvalues -- 4.80649 4.80905 4.81251 4.83473 4.86347 Alpha virt. eigenvalues -- 4.88221 4.94933 4.97801 5.00569 5.02531 Alpha virt. eigenvalues -- 5.04303 5.04707 5.07371 5.09522 5.10391 Alpha virt. eigenvalues -- 5.11317 5.11441 5.14368 5.16562 5.18406 Alpha virt. eigenvalues -- 5.20187 5.21723 5.25237 5.27707 5.28455 Alpha virt. eigenvalues -- 5.30780 5.33941 5.36091 5.40008 5.45730 Alpha virt. eigenvalues -- 5.52003 5.52415 5.58425 5.62530 5.66868 Alpha virt. eigenvalues -- 5.75774 5.78098 5.93665 5.94947 6.35867 Alpha virt. eigenvalues -- 6.43625 6.50441 6.61926 6.75123 6.82700 Alpha virt. eigenvalues -- 6.98953 7.10719 7.15575 7.27781 7.51441 Alpha virt. eigenvalues -- 8.15834 8.25746 8.26545 8.27138 8.29022 Alpha virt. eigenvalues -- 8.30212 8.34790 8.35445 8.35731 8.37377 Alpha virt. eigenvalues -- 8.40014 8.41118 8.42181 8.42635 8.43577 Alpha virt. eigenvalues -- 8.46564 8.48950 8.49118 8.49977 8.51433 Alpha virt. eigenvalues -- 8.52030 8.52711 8.52891 8.54609 8.55439 Alpha virt. eigenvalues -- 8.56431 8.57533 8.58103 8.59443 8.61696 Alpha virt. eigenvalues -- 8.65931 8.66524 8.67353 8.69227 8.69846 Alpha virt. eigenvalues -- 8.70733 8.71000 8.73366 8.75761 8.76237 Alpha virt. eigenvalues -- 8.76669 8.78096 8.78721 8.80229 8.83403 Alpha virt. eigenvalues -- 8.84414 8.85526 8.87542 8.89701 8.90464 Alpha virt. eigenvalues -- 8.94091 8.97526 9.07475 9.14380 9.18170 Alpha virt. eigenvalues -- 9.20644 9.24490 9.27489 9.49591 9.57460 Alpha virt. eigenvalues -- 9.75147 9.79771 17.34862 17.74514 17.85563 Alpha virt. eigenvalues -- 23.71294 23.72193 23.86811 23.90040 23.97886 Alpha virt. eigenvalues -- 24.00613 24.02340 24.02569 24.03534 24.05726 Alpha virt. eigenvalues -- 24.06862 24.07404 24.09093 24.10318 24.14017 Alpha virt. eigenvalues -- 24.17148 24.17532 24.19869 24.20220 24.24696 Alpha virt. eigenvalues -- 24.26134 24.28493 35.60792 35.61650 35.72592 Alpha virt. eigenvalues -- 35.75643 35.88342 50.17179 66.86496 66.90581 Alpha virt. eigenvalues -- 189.38059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.463811 -0.006485 0.000004 0.017101 -0.012979 -0.005684 2 F -0.006485 9.271191 0.000168 -0.003379 0.000073 -0.001898 3 F 0.000004 0.000168 9.355270 0.002701 0.000601 0.000089 4 O 0.017101 -0.003379 0.002701 8.392534 0.034854 -0.010720 5 N -0.012979 0.000073 0.000601 0.034854 6.726065 -0.229301 6 N -0.005684 -0.001898 0.000089 -0.010720 -0.229301 7.446539 7 N 0.000258 0.000013 0.000702 -0.004711 0.030195 -0.028644 8 N -0.151120 -0.000023 -0.000023 0.022356 -0.011747 0.005395 9 N 0.000046 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.004191 -0.002169 0.000814 0.014451 -0.009509 0.270397 11 C -0.007119 -0.010211 -0.009386 -0.023612 0.370038 -0.140321 12 C 0.192918 -0.070224 -0.000219 -0.127153 -0.500655 0.017813 13 C 0.064045 -0.160294 -0.031091 0.245440 -0.047638 -0.051152 14 C 0.206346 -0.019072 0.002067 -0.084853 0.006818 -0.025915 15 C -0.049401 -0.029431 -0.003703 0.102489 -0.003915 -0.002873 16 C -1.363820 0.033778 0.000052 -0.000620 0.020784 0.003857 17 C -2.772685 -0.001273 -0.000003 -0.042676 -0.001624 0.020280 18 C 2.376611 0.004052 0.000007 -0.031228 0.002821 -0.018059 19 C -0.014665 -0.000000 -0.000000 -0.000075 -0.000142 0.000213 20 C 0.282924 -0.000067 -0.000002 0.013058 -0.000171 0.000171 21 C -0.230686 -0.000012 -0.000000 0.001213 -0.001008 0.002310 22 C -0.012606 -0.000001 -0.000000 0.002811 -0.000263 0.000202 23 C -0.036968 -0.000001 0.000000 0.001225 -0.000633 0.000796 24 C -0.050532 -0.000003 0.000002 -0.006282 0.001074 -0.000433 25 C 0.278304 0.000040 -0.000003 0.013711 0.001399 -0.006094 26 C -0.028201 -0.015466 -0.068111 -0.039722 0.059524 0.065385 27 C 0.036725 0.033998 -0.030072 -0.055729 0.156582 0.031538 28 C 0.017949 0.005597 0.283311 0.064763 0.031030 -0.008238 29 C -0.005219 0.081694 -0.179722 0.030003 0.032006 0.009953 30 C -0.024427 0.043329 0.027413 -0.012973 0.034745 -0.009225 31 C -0.091020 0.173239 0.023753 -0.041755 0.097788 -0.001003 32 H 0.000320 -0.000063 -0.000016 0.001090 0.009925 -0.025887 33 H -0.000329 0.003518 -0.000935 -0.001097 -0.039130 0.003350 34 H -0.003954 -0.002158 0.000809 0.099223 -0.070405 0.083273 35 H -0.147516 0.018570 0.000146 -0.016009 0.001100 -0.007398 36 H -0.193112 -0.000025 -0.000000 -0.000378 -0.000606 0.000521 37 H 0.010352 0.000001 0.000000 -0.000017 0.000134 -0.000115 38 H 0.000520 -0.000000 0.000000 0.000020 0.000003 0.000003 39 H 0.000196 0.000000 -0.000000 -0.000125 -0.000045 0.000250 40 H 0.004250 0.000039 -0.000014 0.001292 0.003620 -0.007158 41 H 0.000095 -0.001626 -0.021731 -0.001216 0.011956 -0.013870 42 H 0.000037 -0.001615 -0.013097 -0.000367 0.000002 -0.000141 43 H 0.000909 -0.023323 -0.001626 0.000149 -0.001620 0.000224 44 H 0.003671 0.000064 -0.000119 0.000043 0.023318 -0.021321 45 H -0.073036 -0.001987 0.000049 0.001996 -0.080690 0.040422 46 H -0.011450 -0.001360 0.000751 -0.012709 -0.001455 0.001005 47 H 0.007367 0.001004 -0.000199 0.001400 -0.000121 0.000415 48 H 0.005966 0.003000 -0.001173 0.002402 0.000548 -0.001750 7 8 9 10 11 12 1 S 0.000258 -0.151120 0.000046 0.004191 -0.007119 0.192918 2 F 0.000013 -0.000023 0.000000 -0.002169 -0.010211 -0.070224 3 F 0.000702 -0.000023 0.000000 0.000814 -0.009386 -0.000219 4 O -0.004711 0.022356 -0.000000 0.014451 -0.023612 -0.127153 5 N 0.030195 -0.011747 0.000000 -0.009509 0.370038 -0.500655 6 N -0.028644 0.005395 -0.000000 0.270397 -0.140321 0.017813 7 N 7.013748 -0.000282 0.000000 0.284729 0.118168 0.073722 8 N -0.000282 7.087949 0.000015 0.001337 0.001358 0.156293 9 N 0.000000 0.000015 6.976376 0.000000 -0.000000 -0.000002 10 C 0.284729 0.001337 0.000000 4.959811 -0.184552 -0.067563 11 C 0.118168 0.001358 -0.000000 -0.184552 5.947898 -0.940180 12 C 0.073722 0.156293 -0.000002 -0.067563 -0.940180 11.508032 13 C 0.004829 -0.014172 -0.000004 0.000585 0.167671 -1.499525 14 C 0.009813 -0.280949 0.000017 -0.019081 -0.055465 0.562726 15 C 0.001168 0.071791 0.000000 0.002829 -0.023969 -0.087574 16 C 0.003544 0.488136 -0.000122 -0.010847 0.012693 -0.043635 17 C -0.000606 0.060696 -0.000015 -0.003129 0.007153 -0.093913 18 C 0.000698 -0.205582 -0.003067 0.002370 -0.014368 -0.106781 19 C -0.000002 0.000330 -0.142867 -0.000099 0.000053 0.000733 20 C 0.000074 -0.198648 0.022785 -0.000758 -0.000399 0.010049 21 C -0.000048 -0.074791 0.001114 -0.000472 0.000210 -0.011718 22 C -0.000002 -0.023139 -0.042190 -0.000037 0.000052 0.002146 23 C -0.000005 0.018523 0.512954 -0.000138 0.000110 0.003216 24 C -0.000040 0.057056 -0.023049 -0.000387 0.001187 -0.002374 25 C 0.000008 0.129962 0.004037 0.001723 0.000069 0.024289 26 C -0.017678 0.034299 -0.000002 0.038404 0.181829 -1.300864 27 C -0.014240 -0.015591 0.000000 0.024184 0.027398 -1.065370 28 C 0.018055 -0.002250 0.000000 0.015340 -0.119875 0.240143 29 C -0.007895 0.000714 -0.000000 0.001375 0.060240 -0.244661 30 C 0.000577 -0.003826 0.000000 -0.004435 -0.003954 -0.387763 31 C -0.007419 0.002369 -0.000000 -0.005983 0.018238 -0.694923 32 H -0.019627 0.000131 0.000000 0.406941 -0.024522 0.037619 33 H -0.000807 -0.000227 -0.000000 -0.017318 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0.005966 2 F -0.023323 0.000064 -0.001987 -0.001360 0.001004 0.003000 3 F -0.001626 -0.000119 0.000049 0.000751 -0.000199 -0.001173 4 O 0.000149 0.000043 0.001996 -0.012709 0.001400 0.002402 5 N -0.001620 0.023318 -0.080690 -0.001455 -0.000121 0.000548 6 N 0.000224 -0.021321 0.040422 0.001005 0.000415 -0.001750 7 N 0.000127 -0.004130 0.003355 -0.000073 0.000046 0.000213 8 N -0.000078 0.012957 -0.034524 -0.008602 0.010508 0.004408 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000148 0.004480 -0.026857 -0.001194 0.000335 0.000651 11 C 0.000760 0.040028 0.019288 0.003763 -0.000671 -0.006962 12 C 0.006091 0.401630 0.232538 -0.008053 -0.023890 0.018105 13 C 0.012070 -0.111700 -0.056133 -0.011490 -0.011263 -0.000450 14 C -0.001709 0.021382 0.070632 0.030012 -0.079726 -0.108154 15 C 0.003864 0.008040 -0.076851 0.301424 0.509021 0.483793 16 C -0.002598 -0.014937 0.194866 0.034916 0.009083 -0.063314 17 C -0.000028 -0.009002 0.050414 -0.002951 0.012598 -0.012040 18 C -0.000507 0.002472 -0.084942 -0.017125 -0.038989 0.004751 19 C 0.000000 0.000038 0.001553 0.000148 -0.000031 -0.000018 20 C -0.000012 -0.000566 0.001090 -0.001641 -0.002992 0.001927 21 C -0.000011 -0.001064 0.001493 0.002433 -0.002119 -0.000034 22 C -0.000000 -0.000168 -0.001570 0.000517 -0.000214 0.000079 23 C 0.000001 -0.000069 0.004822 0.001249 -0.000359 -0.000160 24 C 0.000006 0.000302 0.007191 0.000637 0.001409 -0.001297 25 C 0.000024 0.000082 -0.003113 0.006011 0.001405 -0.001325 26 C -0.007288 0.025730 -0.071006 0.029538 0.015259 0.007129 27 C 0.005638 -0.014751 0.016598 0.012321 -0.006047 0.021905 28 C -0.013602 -0.004377 0.002866 -0.006375 -0.008277 -0.000970 29 C -0.103957 0.007375 -0.001211 -0.002114 0.002826 0.006277 30 C 0.397140 0.021217 -0.001968 0.002034 0.003387 0.011256 31 C -0.001304 0.017855 -0.018507 -0.004216 0.013781 0.039390 32 H -0.000033 0.001650 -0.004548 -0.000111 0.000020 0.000020 33 H -0.000489 -0.021627 0.017905 0.000167 -0.000276 -0.000450 34 H 0.000178 -0.010068 0.027007 0.010585 -0.001026 -0.004701 35 H -0.005778 -0.033112 0.019596 0.006594 -0.036696 -0.016447 36 H -0.000003 -0.000954 -0.001335 -0.000750 0.001101 -0.000438 37 H -0.000000 0.000213 0.000765 0.000406 -0.000338 0.000019 38 H 0.000000 -0.000008 -0.000166 -0.000040 0.000033 -0.000000 39 H -0.000000 -0.000008 -0.000016 0.000213 -0.000033 -0.000017 40 H -0.000001 0.001097 -0.004541 -0.006510 0.001770 0.000964 41 H 0.001621 0.001450 -0.005676 -0.001779 0.000090 -0.000279 42 H 0.004273 0.000009 -0.000263 -0.000193 0.000105 -0.000548 43 H 0.661704 -0.002416 0.000712 0.000302 0.000201 -0.001673 44 H -0.002416 0.732374 -0.106076 -0.003483 0.001842 0.003500 45 H 0.000712 -0.106076 0.808218 0.009932 -0.005886 -0.006094 46 H 0.000302 -0.003483 0.009932 0.654362 -0.022786 -0.035161 47 H 0.000201 0.001842 -0.005886 -0.022786 0.608710 -0.003830 48 H -0.001673 0.003500 -0.006094 -0.035161 -0.003830 0.618721 Mulliken charges: 1 1 S -0.681902 2 F -0.321202 3 F -0.337467 4 O -0.548923 5 N 0.356653 6 N -0.387199 7 N -0.458506 8 N -0.172714 9 N -0.303970 10 C 0.323593 11 C 0.258971 12 C -0.390584 13 C 0.040321 14 C -0.031957 15 C -0.338377 16 C 1.061016 17 C 0.689336 18 C -0.230818 19 C -0.672558 20 C 0.692855 21 C -0.131015 22 C -0.300926 23 C 0.909284 24 C -0.447401 25 C -0.033407 26 C 0.429082 27 C -0.235189 28 C -0.035131 29 C 0.106560 30 C -0.264546 31 C 0.194654 32 H 0.018243 33 H 0.044370 34 H 0.508236 35 H 0.072002 36 H 0.028054 37 H 0.014432 38 H 0.066579 39 H 0.077070 40 H -0.026907 41 H 0.030566 42 H 0.069172 43 H 0.072211 44 H 0.027136 45 H 0.133692 46 H 0.052300 47 H 0.042055 48 H 0.032259 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.681902 2 F -0.321202 3 F -0.337467 4 O -0.040686 5 N 0.356653 6 N -0.387199 7 N -0.458506 8 N -0.172714 9 N -0.303970 10 C 0.341836 11 C 0.303341 12 C -0.229756 13 C 0.040321 14 C 0.040045 15 C -0.211764 16 C 1.061016 17 C 0.717390 18 C -0.230818 19 C -0.672558 20 C 0.692855 21 C -0.116583 22 C -0.234348 23 C 0.909284 24 C -0.370332 25 C -0.060315 26 C 0.429082 27 C -0.204623 28 C -0.035131 29 C 0.175732 30 C -0.192335 31 C 0.194654 Electronic spatial extent (au): = 100278.2329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2754 Y= 0.9969 Z= -3.1749 Tot= 12.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.0837 YY= -199.1772 ZZ= -238.7127 XY= -98.6517 XZ= -91.3518 YZ= -1.9979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5742 YY= 15.4806 ZZ= -24.0548 XY= -98.6517 XZ= -91.3518 YZ= -1.9979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.2514 YYY= -5253.5116 ZZZ= -4011.7019 XYY= -1021.1017 XXY= -1710.6250 XXZ= -1236.1556 XZZ= -1024.0425 YZZ= -1538.5419 YYZ= -1186.3346 XYZ= -554.0797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4154.4666 YYYY= -97253.7651 ZZZZ= -60722.0395 XXXY= -2258.8230 XXXZ= -2876.8432 YYYX= -11973.2987 YYYZ= -27458.3100 ZZZX= -12706.3295 ZZZY= -23877.4611 XXYY= -16482.7903 XXZZ= -11148.6562 YYZZ= -21693.9129 XXYZ= -8478.4403 YYXZ= -4906.7353 ZZXY= -5357.8701 N-N= 3.100712513251D+03 E-N=-1.040948290269D+04 KE= 1.789606622990D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\07-Mar-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=acetonitrile)\\Isavuconazole_GALJUC_2113 413_opt_acetonitrile_UV\\0,1\S,0,-2.93479,8.079714,6.766573\F,0,-1.990 419,10.803412,2.725627\F,0,2.429184,9.26987,-0.052538\O,0,1.111586,8.4 52849,4.49612\N,0,1.10936,11.302144,5.051048\N,0,2.128587,11.115315,5. 932817\N,0,2.618797,12.803251,4.512645\N,0,-0.48223,7.376059,6.522487\ N,0,3.724348,4.027093,11.955048\C,0,3.005761,12.034194,5.567979\C,0,1. 423632,12.314615,4.217614\C,0,-0.094282,10.482973,5.100108\C,0,-0.0380 47,9.220579,4.181664\C,0,-1.34251,8.367159,4.409034\C,0,-1.40467,7.134 037,3.484575\C,0,-1.453096,7.926908,5.850035\C,0,-2.15212,7.34739,8.11 721\C,0,-0.849769,7.042654,7.81507\C,0,2.953926,4.537357,11.259026\C,0 ,0.12926,6.404117,8.71198\C,0,-0.124326,6.266773,10.087314\C,0,0.79492 6,5.655284,10.924608\C,0,2.002369,5.166922,10.399877\C,0,2.270528,5.30 1772,9.029784\C,0,1.341916,5.914217,8.20076\C,0,0.089613,9.637039,2.71 197\C,0,1.211899,9.262471,1.965791\C,0,1.322077,9.652049,0.642202\C,0, 0.360947,10.409547,-0.00425\C,0,-0.762178,10.790767,0.724971\C,0,-0.87 1667,10.402735,2.049451\H,0,3.947616,12.157398,6.081044\H,0,0.7666,12. 662197,3.436027\H,0,0.925951,7.981132,5.330496\H,0,-2.198221,9.006497, 4.188635\H,0,-2.694762,7.176247,9.032821\H,0,-1.042467,6.648737,10.515 178\H,0,0.586541,5.558827,11.982612\H,0,3.200181,4.926134,8.621017\H,0 ,1.551752,6.009956,7.144156\H,0,1.988031,8.667932,2.425211\H,0,0.48401 5,10.692809,-1.041377\H,0,-1.549275,11.382998,0.276156\H,0,-0.945246,1 1.109011,4.835609\H,0,-0.209259,10.169524,6.136033\H,0,-0.546034,6.481 09,3.647592\H,0,-2.31413,6.564665,3.685735\H,0,-1.419262,7.436591,2.43 6415\\Version=ES64L-G16RevA.03\HF=-1795.8723291\RMSD=9.267e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 1 days 6 hours 45 minutes 6.8 seconds. Elapsed time: 0 days 7 hours 41 minutes 58.5 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 13:36:43 2024.