Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_carbontetrachloride_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-24014.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= 24016. 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=car bontetrachloride) ---------------------------------------------------------------------- 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=11,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=11/2; 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_carbontetrachloride_UV ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93929 8.04624 6.73901 F -2.01178 10.80017 2.7345 F 2.4037 9.31853 -0.07661 O 1.1152 8.45609 4.46452 N 1.10661 11.27862 5.07498 N 2.08685 11.09433 5.99947 N 2.65778 12.74694 4.56542 N -0.47713 7.36868 6.51154 N 3.72375 4.0615 11.97637 C 2.99031 11.99325 5.65002 C 1.47045 12.2701 4.23306 C -0.10261 10.47114 5.09572 C -0.04037 9.21596 4.16724 C -1.33753 8.34927 4.39107 C -1.38275 7.117 3.46472 C -1.44824 7.90668 5.83111 C -2.15531 7.32557 8.09719 C -0.84794 7.03642 7.803 C 2.95661 4.56725 11.27456 C 0.13358 6.41166 8.70726 C -0.08767 6.35215 10.09278 C 0.83129 5.74817 10.93646 C 2.00604 5.19085 10.40811 C 2.24254 5.25212 9.02745 C 1.3151 5.85715 8.19145 C 0.07674 9.64596 2.70057 C 1.19837 9.28513 1.94694 C 1.30202 9.68665 0.62592 C 0.33261 10.44561 -0.00769 C -0.78979 10.81395 0.72912 C -0.89188 10.4123 2.05009 H 3.91325 12.11329 6.19662 H 0.85164 12.60834 3.41678 H 0.96271 8.00901 5.31677 H -2.19939 8.98065 4.16908 H -2.70022 7.14281 9.00921 H -0.97769 6.79494 10.52246 H 0.65045 5.71196 12.00338 H 3.14888 4.82499 8.61681 H 1.49992 5.8975 7.12645 H 1.98085 8.6944 2.40072 H 0.45213 10.73921 -1.0424 H -1.58262 11.40624 0.29032 H -0.94777 11.10257 4.82346 H -0.23198 10.14929 6.12757 H -0.51433 6.47756 3.62798 H -2.28417 6.53329 3.66232 H -1.39828 7.4215 2.41708 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939287 8.046242 6.739009 2 9 0 -2.011783 10.800174 2.734495 3 9 0 2.403704 9.318534 -0.076608 4 8 0 1.115197 8.456086 4.464518 5 7 0 1.106612 11.278621 5.074978 6 7 0 2.086851 11.094329 5.999466 7 7 0 2.657779 12.746944 4.565421 8 7 0 -0.477125 7.368682 6.511545 9 7 0 3.723751 4.061498 11.976373 10 6 0 2.990310 11.993247 5.650024 11 6 0 1.470446 12.270099 4.233055 12 6 0 -0.102607 10.471138 5.095723 13 6 0 -0.040369 9.215961 4.167236 14 6 0 -1.337525 8.349272 4.391066 15 6 0 -1.382745 7.116996 3.464716 16 6 0 -1.448244 7.906683 5.831108 17 6 0 -2.155307 7.325567 8.097186 18 6 0 -0.847943 7.036421 7.803002 19 6 0 2.956613 4.567252 11.274558 20 6 0 0.133583 6.411661 8.707261 21 6 0 -0.087670 6.352155 10.092781 22 6 0 0.831290 5.748174 10.936458 23 6 0 2.006038 5.190853 10.408110 24 6 0 2.242541 5.252123 9.027453 25 6 0 1.315103 5.857152 8.191454 26 6 0 0.076738 9.645958 2.700574 27 6 0 1.198367 9.285125 1.946944 28 6 0 1.302017 9.686650 0.625924 29 6 0 0.332608 10.445608 -0.007691 30 6 0 -0.789789 10.813946 0.729116 31 6 0 -0.891881 10.412296 2.050089 32 1 0 3.913250 12.113292 6.196622 33 1 0 0.851644 12.608340 3.416779 34 1 0 0.962711 8.009010 5.316771 35 1 0 -2.199388 8.980651 4.169076 36 1 0 -2.700222 7.142809 9.009209 37 1 0 -0.977692 6.794938 10.522464 38 1 0 0.650453 5.711962 12.003382 39 1 0 3.148880 4.824994 8.616814 40 1 0 1.499918 5.897503 7.126455 41 1 0 1.980847 8.694403 2.400722 42 1 0 0.452125 10.739211 -1.042401 43 1 0 -1.582619 11.406237 0.290316 44 1 0 -0.947773 11.102573 4.823461 45 1 0 -0.231977 10.149291 6.127567 46 1 0 -0.514333 6.477560 3.627980 47 1 0 -2.284173 6.533287 3.662315 48 1 0 -1.398284 7.421502 2.417084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947781 0.000000 3 F 8.753223 5.440044 0.000000 4 O 4.666918 4.273843 4.798530 0.000000 5 N 5.439354 3.928251 5.662440 2.887809 0.000000 6 N 5.924510 5.248368 6.338179 3.203202 1.359967 7 N 7.625499 5.380243 5.776416 4.560834 2.195846 8 N 2.563800 5.328829 7.450158 2.812162 4.456408 9 N 9.365054 12.795250 13.215646 9.085424 10.323058 10 C 7.205890 5.911401 6.347638 4.175282 2.095158 11 C 6.600494 4.065991 5.306213 3.837509 1.350644 12 C 4.077654 3.054278 5.862005 2.437601 1.454190 13 C 4.047961 2.906708 4.898390 1.414609 2.528661 14 C 2.858375 3.034102 5.907315 2.456145 3.875903 15 C 3.742635 3.807192 5.632490 3.005409 5.109693 16 C 1.751277 4.275381 7.192492 2.956458 4.297556 17 C 1.725874 6.391553 9.569086 5.017026 5.949831 18 C 2.554514 6.419511 8.824370 4.124905 5.409128 19 C 8.211955 11.681907 12.317847 8.055463 9.322005 20 C 3.998550 7.715930 9.526789 4.810832 6.150412 21 C 4.716931 8.810872 10.882225 6.127867 7.132652 22 C 6.092368 10.043802 11.683646 7.021353 8.063411 23 C 6.787620 10.319483 11.274981 6.839710 8.143229 24 C 6.316282 9.406459 9.972241 5.688291 7.295963 25 C 5.000155 8.079606 9.029234 4.548019 6.256854 26 C 5.288143 2.386480 3.637955 2.367634 3.060069 27 C 6.451271 3.636024 2.355571 2.651868 3.710396 28 C 7.619016 4.082558 1.357488 4.035343 4.729338 29 C 7.872751 3.625117 2.358916 4.956944 5.208312 30 C 6.956963 2.348405 3.617160 4.810582 4.764323 31 C 5.637025 1.368591 4.071859 3.699268 3.727526 32 H 7.987011 6.986889 7.031559 4.919801 3.135598 33 H 6.798611 3.454590 5.043359 4.290505 2.140744 34 H 4.153280 4.827666 5.734095 0.974404 3.281696 35 H 2.832865 2.324625 6.271240 3.368817 4.126858 36 H 2.455026 7.295362 10.645934 6.077527 6.861130 37 H 4.441638 8.818374 11.408010 6.621050 7.356823 38 H 6.785921 10.903654 12.728213 8.036210 8.899357 39 H 7.139213 9.845654 9.814417 5.878967 7.639683 40 H 4.947094 7.460398 8.025235 3.712178 5.772320 41 H 6.591553 4.526231 2.589500 2.250644 3.820224 42 H 8.905285 4.509934 2.599950 5.998206 6.175892 43 H 7.397010 2.554507 4.514854 5.779755 5.490104 44 H 4.120268 2.363756 6.198860 3.374697 2.077198 45 H 3.482270 3.886425 6.791816 2.729021 2.043318 46 H 4.244958 4.661080 5.505456 2.696243 5.269863 47 H 3.490595 4.375085 6.611606 3.987029 6.000936 48 H 4.630769 3.448558 4.926697 3.402931 5.311899 6 7 8 9 10 6 N 0.000000 7 N 2.261323 0.000000 8 N 4.551554 6.522325 0.000000 9 N 9.373557 11.467148 7.645206 0.000000 10 C 1.321515 1.361984 5.843965 10.172181 0.000000 11 C 2.209660 1.321971 5.745297 11.507280 2.096291 12 C 2.449254 3.616662 3.430750 10.152233 3.491447 13 C 3.377928 4.461658 3.016452 10.085619 4.370011 14 C 4.674253 5.944104 2.489634 10.076627 5.796006 15 C 5.855103 7.016673 3.188520 10.385599 6.904854 16 C 4.763017 6.472211 1.302118 8.905013 6.036022 17 C 6.049785 8.064148 2.309201 7.763090 7.365678 18 C 5.322816 7.441914 1.384111 6.867866 6.628546 19 C 8.437169 10.583439 6.505756 1.156215 9.315681 20 C 5.751069 7.978860 2.471846 5.394411 6.975793 21 C 6.631137 8.887211 3.743027 4.829281 7.812424 22 C 7.384558 9.638929 4.890588 3.506085 8.462192 23 C 7.368426 9.573729 5.108058 2.585620 8.359470 24 C 6.582121 8.732382 4.266872 3.508233 7.576869 25 C 5.729610 7.900641 2.884250 4.832346 6.849587 26 C 4.125654 4.444721 4.473952 11.424856 4.764234 27 C 4.526097 4.579355 5.226434 11.586772 4.925219 28 C 5.610034 5.169442 6.571062 12.897280 5.780338 29 C 6.291593 5.622804 7.254211 13.995517 6.439589 30 C 6.010845 5.508125 6.738256 13.873298 6.316267 31 C 4.993555 4.937364 5.416659 12.655742 5.525427 32 H 2.100688 2.153727 6.471931 9.913265 1.079351 33 H 3.238555 2.144927 6.228741 12.432383 3.152715 34 H 3.353946 5.087809 1.977532 8.219276 4.482896 35 H 5.117598 6.159068 3.324424 10.965196 6.180769 36 H 6.898488 8.936540 3.351344 7.717899 8.197135 37 H 6.952244 9.172207 4.082551 5.629308 8.155252 38 H 8.190245 10.432813 5.846061 3.488541 9.235509 39 H 6.876262 8.911356 4.904123 3.492855 7.759564 40 H 5.349915 7.403673 2.539918 5.642522 6.446643 41 H 4.326874 4.644055 4.969711 10.779361 4.739130 42 H 7.237840 6.351659 8.323826 14.992794 7.266605 43 H 6.793872 6.168873 7.498510 14.787383 7.069847 44 H 3.254535 3.971215 4.124691 11.070864 4.121287 45 H 2.507283 4.187934 2.817680 9.322958 3.743174 46 H 5.805571 7.088460 3.018349 9.669249 6.840613 47 H 6.735817 7.990496 3.475834 10.551230 7.847440 48 H 6.202361 7.030457 4.197134 11.353628 7.114247 11 12 13 14 15 11 C 0.000000 12 C 2.540660 0.000000 13 C 3.408028 1.562508 0.000000 14 C 4.825200 2.554189 1.576028 0.000000 15 C 5.940161 3.943248 2.588660 1.542295 0.000000 16 C 5.487433 2.987969 2.542595 1.510584 2.495537 17 C 7.247482 4.808011 4.846758 3.930911 4.701078 18 C 6.746172 4.436459 4.315248 3.688438 4.371868 19 C 10.541599 9.077042 9.005910 8.951299 9.291117 20 C 7.491797 5.438598 5.339118 4.954597 5.502820 21 C 8.472672 6.475865 6.581467 6.169292 6.796576 22 C 9.374414 7.569197 7.655567 7.369642 7.912178 23 C 9.409245 7.781340 7.703102 7.573628 7.962700 24 C 8.534305 6.942358 6.674234 6.626107 6.896702 25 C 7.537834 5.734311 5.414170 5.262133 5.586380 26 C 3.343207 2.539651 1.532876 2.557205 3.018220 27 C 3.769668 3.607488 2.543412 3.644215 3.696830 28 C 4.440042 4.750526 3.816338 4.788743 4.676517 29 C 4.754721 5.122001 4.368199 5.151022 5.106829 30 C 4.416631 4.433621 3.864693 4.447978 4.637084 31 C 3.714480 3.146792 2.576548 3.151958 3.619547 32 H 3.138069 4.476132 5.305095 6.708093 7.776493 33 H 1.078717 2.880465 3.587075 4.886855 5.928714 34 H 4.425959 2.691810 1.945336 2.502757 3.118808 35 H 4.928716 2.734359 2.171805 1.091204 2.153193 36 H 8.154460 5.756800 5.900634 4.963843 5.698931 37 H 8.690652 6.612846 6.865045 6.335572 7.076694 38 H 10.200957 8.422150 8.611645 8.297880 8.889141 39 H 8.801368 7.406024 7.017880 7.099670 7.234156 40 H 6.998758 5.254531 4.705489 4.641617 4.817182 41 H 4.050130 3.841952 2.734576 3.884865 3.864459 42 H 5.586683 6.168967 5.450060 6.199776 6.066407 43 H 5.060895 5.114370 4.712362 5.120670 5.339883 44 H 2.749451 1.089561 2.193928 2.814167 4.233227 45 H 3.314400 1.088588 2.179614 2.734546 4.196410 46 H 6.152964 4.274629 2.830950 2.182487 1.090721 47 H 6.879965 4.724464 3.533602 2.173712 1.091940 48 H 5.919143 4.260771 2.850798 2.181984 1.091100 16 17 18 19 20 16 C 0.000000 17 C 2.443920 0.000000 18 C 2.237428 1.370894 0.000000 19 C 7.757945 6.620855 5.711667 0.000000 20 C 3.606872 2.538983 1.473568 4.238202 0.000000 21 C 4.735987 3.033983 2.507852 3.721577 1.404336 22 C 5.993333 4.412414 3.781263 2.454768 2.428236 23 C 6.344820 5.216720 4.282279 1.429407 2.808798 24 C 5.557446 4.950317 3.772809 2.455286 2.427912 25 C 4.172277 3.769466 2.494061 3.723430 1.403398 26 C 3.892415 6.284080 5.805126 10.373049 6.822331 27 C 4.898100 7.274096 6.598293 10.599723 7.422429 28 C 6.150297 8.564319 7.947106 11.930605 8.797659 29 C 6.611289 9.034014 8.603673 12.989596 9.605349 30 C 5.908982 8.265705 8.019535 12.816515 9.158795 31 C 4.569873 6.905905 6.670418 11.578699 7.834194 32 H 6.824572 7.960015 7.143111 9.145672 7.286823 33 H 5.764031 7.671744 7.292039 11.438299 8.179465 34 H 2.467330 4.233183 3.225793 7.163558 3.838541 35 H 2.116595 4.262780 4.337263 9.826002 5.712932 36 H 3.500183 1.078016 2.212960 6.615518 2.942142 37 H 4.844194 2.747784 2.733244 4.583338 2.162590 38 H 6.878830 5.072906 4.652158 2.675803 3.408980 39 H 6.196008 5.887043 4.639751 2.677125 3.408476 40 H 3.795575 4.042568 2.695793 4.593287 2.151785 41 H 4.913931 7.171554 6.319461 9.835164 6.956704 42 H 7.673314 10.098699 9.676879 14.002608 10.671695 43 H 6.554793 8.827630 8.722127 13.712400 9.936604 44 H 3.388146 5.142100 5.041946 9.978542 6.185296 45 H 2.568362 3.943604 3.588378 8.235155 4.556131 46 H 2.787177 4.835878 4.225450 8.612021 5.120863 47 H 2.699751 4.506927 4.411484 9.448671 5.595696 48 H 3.448689 5.731130 5.427640 10.274566 6.552307 21 22 23 24 25 21 C 0.000000 22 C 1.386027 0.000000 23 C 2.414885 1.403492 0.000000 24 C 2.788347 2.425283 1.402106 0.000000 25 C 2.414093 2.789444 2.415556 1.387478 0.000000 26 C 8.094498 9.142858 9.109131 8.001618 6.785157 27 C 8.752763 9.667271 9.434338 8.215170 7.124502 28 C 10.132693 11.047185 10.788837 9.546481 8.479532 29 C 10.906536 11.920108 11.785658 10.594997 9.446968 30 C 10.396094 11.509986 11.537710 10.439890 9.202547 31 C 9.045242 10.182873 10.272191 9.226895 7.958422 32 H 8.023597 8.513475 8.324317 7.607924 7.061799 33 H 9.197346 10.178795 10.258189 9.355650 8.281960 34 H 5.163210 6.058839 5.912045 4.796619 3.608112 35 H 6.816056 8.088966 8.424590 7.565480 6.187683 36 H 2.936782 4.258036 5.283554 5.292063 4.294703 37 H 1.082970 2.130615 3.389515 3.871077 3.401464 38 H 2.145942 1.082747 2.157327 3.406222 3.872162 39 H 3.871170 3.406499 2.156080 1.082827 2.146863 40 H 3.395031 3.871109 3.394815 2.140513 1.081669 41 H 8.302569 9.102776 8.740352 7.472037 6.482730 42 H 11.980397 12.982576 12.818468 11.606709 10.480616 43 H 11.129552 12.295567 12.404806 11.350882 10.080532 44 H 7.146466 8.318857 8.652268 7.879049 6.631623 45 H 5.491993 6.604983 6.922273 6.206032 5.007549 46 H 6.480079 7.467031 7.346975 6.185172 4.955506 47 H 6.797671 7.952086 8.106404 7.135631 5.824521 48 H 7.859869 8.963859 8.967815 7.852311 6.569095 26 27 28 29 30 26 C 0.000000 27 C 1.398646 0.000000 28 C 2.409800 1.384579 0.000000 29 C 2.835420 2.432459 1.384644 0.000000 30 C 2.449839 2.788039 2.378465 1.392240 0.000000 31 C 1.395932 2.377034 2.714405 2.394774 1.384455 32 H 5.747079 5.781771 6.613608 7.354976 7.328062 33 H 3.144700 3.650259 4.065462 4.083357 3.624594 34 H 3.210768 3.611058 4.993361 5.889307 5.655573 35 H 2.789244 4.071279 5.031123 5.099263 4.145029 36 H 7.333221 8.346502 9.631641 10.070304 9.256724 37 H 8.391788 9.191072 10.559383 11.221784 10.587606 38 H 10.116705 10.686424 12.069351 12.914113 12.458475 39 H 8.226886 8.257387 9.534198 10.672618 10.658163 40 H 5.972000 6.196309 7.526865 8.540721 8.386901 41 H 2.149651 1.080343 2.143659 3.403508 3.868223 42 H 3.917394 3.406967 2.147908 1.082179 2.164765 43 H 3.414878 3.870067 3.375017 2.163264 1.082559 44 H 2.770920 4.022858 4.968472 5.040933 4.107545 45 H 3.477489 4.502252 5.730205 6.168302 5.467741 46 H 3.353833 3.693460 4.754969 5.448010 5.223364 47 H 4.023378 4.758487 5.658986 5.968479 5.400082 48 H 2.684075 3.230591 3.953578 4.245084 3.837731 31 32 33 34 35 31 C 0.000000 32 H 6.570876 0.000000 33 H 3.119348 4.164857 0.000000 34 H 4.459429 5.130784 4.977564 0.000000 35 H 2.872157 7.161615 4.799466 3.501451 0.000000 36 H 7.898670 8.738098 8.588542 5.272711 5.201479 37 H 9.212697 8.421349 9.361243 5.686684 6.829013 38 H 11.114854 9.238037 11.015002 7.077055 8.954455 39 H 9.521952 7.717569 9.638368 5.080116 8.102828 40 H 7.202329 6.732369 7.695277 2.832315 5.651262 41 H 3.365511 5.461853 4.198378 3.163812 4.547898 42 H 3.387731 8.140696 4.851551 6.939291 6.105944 43 H 2.135846 8.098701 4.140708 6.579142 4.616129 44 H 2.858531 5.151375 2.735688 3.669255 2.548983 45 H 4.138897 4.587480 3.817005 2.581758 3.011995 46 H 4.256105 7.613336 6.284661 2.716434 3.065560 47 H 4.425433 8.715918 6.841046 3.931570 2.500717 48 H 3.055483 8.031824 5.741503 3.785188 2.478344 36 37 38 39 40 36 H 0.000000 37 H 2.319065 0.000000 38 H 4.715869 2.452919 0.000000 39 H 6.303827 4.953865 4.300894 0.000000 40 H 4.768304 4.298467 4.953830 2.467898 0.000000 41 H 8.245723 8.850063 10.142780 7.414609 5.512395 42 H 11.131319 12.302348 13.982311 11.642632 9.553545 43 H 9.769593 11.239523 13.213905 11.620259 9.304890 44 H 6.022565 7.143896 9.119445 8.401196 6.195783 45 H 4.840974 5.578790 7.415779 6.780463 4.698397 46 H 5.846220 6.917322 8.490596 6.406135 4.078358 47 H 5.397582 6.988347 8.880315 7.548734 5.169510 48 H 6.725238 8.140434 9.950727 8.115122 5.735880 41 42 43 44 45 41 H 0.000000 42 H 4.286412 0.000000 43 H 4.950368 2.522150 0.000000 44 H 4.499529 6.041530 4.587444 0.000000 45 H 4.571943 7.226648 6.121899 1.766862 0.000000 46 H 3.556189 6.395949 6.047569 4.796644 4.450760 47 H 4.944940 6.878334 5.967260 4.900265 4.833680 48 H 3.610965 5.138019 4.520535 4.420848 4.750662 46 47 48 46 H 0.000000 47 H 1.771050 0.000000 48 H 1.771628 1.767576 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): 0.2263402 0.0706567 0.0648498 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 3101.1539216702 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.32D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.18D-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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3210 2745. Error on total polarization charges = 0.01280 SCF Done: E(RB3LYP) = -1795.86113570 A.U. after 15 cycles NFock= 15 Conv=0.59D-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 0.97056724D+02 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3607 1042. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3210 2745. 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 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 10 New state 9 was old state 14 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 7 was old state 8 New state 8 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 No map to state 10 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 136 NMult 132 NNew 4 Iteration 8 Dimension 138 NMult 136 NNew 2 *********************************************************************** 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 -1.8133 1.1374 -1.4730 6.7513 0.6803 2 -0.3825 0.2304 -0.2483 0.2610 0.0288 3 0.0559 -0.3885 0.9275 1.0144 0.1124 4 0.1318 -0.1423 0.2175 0.0849 0.0098 5 -0.0240 0.3944 -0.6105 0.5289 0.0617 6 0.2023 -0.3822 0.7728 0.7843 0.0961 7 0.1173 -0.0254 -0.1016 0.0247 0.0030 8 0.0271 -0.0533 -0.1061 0.0148 0.0019 9 -0.3507 0.2441 -0.0887 0.1905 0.0241 10 0.0931 0.0356 0.2674 0.0814 0.0104 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2744 -0.1717 0.2221 0.1541 0.6797 2 0.0636 -0.0381 0.0412 0.0072 0.0289 3 -0.0087 0.0645 -0.1543 0.0280 0.1125 4 -0.0229 0.0248 -0.0379 0.0026 0.0099 5 0.0034 -0.0692 0.1076 0.0164 0.0624 6 -0.0375 0.0704 -0.1430 0.0268 0.0973 7 -0.0212 0.0043 0.0197 0.0009 0.0031 8 -0.0048 0.0106 0.0202 0.0005 0.0019 9 0.0664 -0.0466 0.0168 0.0069 0.0241 10 -0.0171 -0.0048 -0.0513 0.0029 0.0103 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.4655 4.3850 -3.2819 2 1.0068 0.8513 -0.8449 3 -3.1395 -0.8465 -0.1260 4 -0.8630 -0.4642 0.2514 5 2.6823 0.8433 0.2244 6 -2.8031 -0.5093 0.6208 7 0.1084 -0.8783 0.0430 8 0.3101 -0.1272 0.1671 9 1.2309 1.2069 -0.5085 10 -0.4298 0.2265 0.4964 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0132 -4.1790 7.4218 3.0963 4.9276 -0.2259 2 -0.0095 -0.9356 1.3576 0.7374 1.1284 -0.1206 3 -0.3392 1.8294 -3.8918 0.1519 -0.3350 -1.2700 4 -0.0841 0.6394 -1.1099 -0.1966 -0.4603 -0.0902 5 0.6371 -2.0006 1.5562 -0.3368 0.1627 0.9161 6 -0.1190 2.1665 -2.6618 -0.4866 -0.5362 -1.6178 7 -0.1551 -0.2960 -1.0790 0.1611 -0.8428 1.3233 8 -0.0076 0.4274 0.3440 0.0109 0.0624 0.4630 9 0.2956 -1.1979 0.2306 0.7555 1.0988 -0.4827 10 -0.0774 -0.1078 -0.9056 -0.3919 0.0077 -1.0261 <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 1 121.5501 48.6003 -87.4331 27.5724 89.67 2 13.0767 -18.6707 -7.7016 -4.4319 91.34 3 -78.7087 172.7325 -127.5887 -11.1883 90.83 4 -4.4216 9.8158 -10.6849 -1.7635 91.45 5 -119.5835 146.7214 -128.5077 -33.7899 93.98 6 -33.2894 14.2218 -56.1240 -25.0639 92.35 7 7.4150 -62.6349 35.1667 -6.6844 101.64 8 2.9623 -1.0920 0.0924 0.6542 86.57 9 -1.6257 52.9343 12.0249 21.1112 83.45 10 -11.8738 -38.0790 -21.0244 -23.6591 120.57 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 7008.3273 -3526.9328 -3418.5597 20.9449 2 272.2974 -138.6937 -148.3321 -4.9095 3 124.0832 -232.5744 82.6262 -8.6217 4 80.4436 -46.7082 -38.6714 -1.6453 5 45.5582 -235.2244 96.8671 -30.9330 6 400.9967 -137.6745 -339.2958 -25.3245 7 -8.9958 -15.7507 3.0886 -7.2193 8 -5.9436 -4.7988 12.5316 0.5964 9 305.3044 -208.3259 -31.8842 21.6981 10 28.3105 -5.6957 -93.8612 -23.7488 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4975 -0.1953 -0.3272 1.0200 0.6800 2 -0.0243 -0.0088 -0.0102 0.0433 0.0289 3 -0.0005 -0.0251 -0.1431 0.1686 0.1124 4 -0.0030 -0.0035 -0.0083 0.0148 0.0099 5 -0.0001 -0.0273 -0.0657 0.0930 0.0620 6 -0.0076 -0.0269 -0.1105 0.1451 0.0967 7 -0.0025 -0.0001 -0.0020 0.0046 0.0031 8 -0.0001 -0.0006 -0.0021 0.0028 0.0019 9 -0.0233 -0.0114 -0.0015 0.0362 0.0241 10 -0.0016 -0.0002 -0.0137 0.0155 0.0103 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1128 eV 301.46 nm f=0.6803 =0.000 113 -> 114 0.69937 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.70999252 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 4.5061 eV 275.15 nm f=0.0288 =0.000 109 -> 114 0.10518 112 -> 114 0.66407 113 -> 115 0.14691 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5225 eV 274.15 nm f=0.1124 =0.000 109 -> 114 0.33453 112 -> 114 -0.20464 113 -> 115 0.53648 113 -> 116 0.12894 113 -> 117 -0.16827 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7284 eV 262.21 nm f=0.0098 =0.000 111 -> 114 0.69700 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7600 eV 260.47 nm f=0.0617 =0.000 109 -> 114 0.41196 113 -> 115 -0.40045 113 -> 116 0.12437 113 -> 117 -0.34213 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0027 eV 247.83 nm f=0.0961 =0.000 106 -> 114 -0.13930 110 -> 114 0.48810 110 -> 118 0.11921 112 -> 115 -0.33995 112 -> 116 0.21530 113 -> 116 -0.15843 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0298 eV 246.50 nm f=0.0030 =0.000 110 -> 114 0.45072 110 -> 118 -0.16029 112 -> 115 0.31318 112 -> 116 -0.30617 113 -> 116 0.20642 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1252 eV 241.91 nm f=0.0019 =0.000 112 -> 115 -0.37822 113 -> 116 0.53611 113 -> 117 0.13715 113 -> 119 0.12512 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1631 eV 240.14 nm f=0.0241 =0.000 104 -> 114 0.20499 105 -> 114 0.42556 105 -> 115 0.12232 106 -> 114 -0.33012 107 -> 114 0.14010 109 -> 114 0.14552 110 -> 114 -0.16713 113 -> 116 -0.14903 113 -> 117 0.13130 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.1977 eV 238.53 nm f=0.0104 =0.000 110 -> 118 0.13763 111 -> 115 -0.16081 112 -> 115 0.25106 112 -> 116 0.37926 112 -> 117 0.11277 113 -> 116 0.11384 113 -> 117 0.19680 113 -> 119 0.35525 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.91100 -24.71356 -24.70207 -19.13621 -14.40954 Alpha occ. eigenvalues -- -14.34524 -14.34458 -14.32354 -14.31263 -10.28027 Alpha occ. eigenvalues -- -10.27520 -10.27508 -10.26870 -10.24399 -10.24184 Alpha occ. eigenvalues -- -10.23445 -10.23181 -10.22813 -10.22306 -10.22248 Alpha occ. eigenvalues -- -10.22095 -10.21985 -10.21784 -10.20988 -10.20882 Alpha occ. eigenvalues -- -10.20642 -10.20428 -10.20405 -10.20071 -10.19968 Alpha occ. eigenvalues -- -10.17929 -7.99624 -5.95895 -5.95538 -5.95270 Alpha occ. eigenvalues -- -1.24822 -1.23842 -1.08855 -1.05137 -0.99837 Alpha occ. eigenvalues -- -0.92588 -0.91537 -0.89557 -0.89413 -0.85605 Alpha occ. eigenvalues -- -0.84011 -0.82847 -0.81544 -0.79356 -0.78132 Alpha occ. eigenvalues -- -0.77416 -0.75552 -0.74720 -0.69010 -0.67705 Alpha occ. eigenvalues -- -0.66191 -0.65125 -0.64385 -0.63583 -0.62304 Alpha occ. eigenvalues -- -0.60949 -0.60739 -0.57801 -0.57655 -0.56274 Alpha occ. eigenvalues -- -0.55425 -0.55156 -0.53837 -0.53234 -0.51358 Alpha occ. eigenvalues -- -0.50530 -0.49801 -0.49625 -0.48826 -0.48179 Alpha occ. eigenvalues -- -0.47650 -0.47555 -0.46610 -0.45916 -0.45816 Alpha occ. eigenvalues -- -0.45234 -0.45059 -0.44504 -0.44410 -0.43873 Alpha occ. eigenvalues -- -0.43117 -0.42424 -0.41786 -0.41679 -0.40515 Alpha occ. eigenvalues -- -0.40116 -0.39546 -0.39284 -0.38682 -0.38178 Alpha occ. eigenvalues -- -0.37766 -0.37657 -0.36872 -0.36654 -0.35829 Alpha occ. eigenvalues -- -0.34891 -0.34238 -0.31719 -0.31518 -0.30437 Alpha occ. eigenvalues -- -0.30267 -0.29928 -0.29148 -0.28764 -0.28318 Alpha occ. eigenvalues -- -0.27317 -0.26345 -0.24959 Alpha virt. eigenvalues -- -0.08446 -0.05729 -0.04600 -0.03888 -0.02764 Alpha virt. eigenvalues -- -0.02392 -0.01807 -0.01120 -0.00446 0.00004 Alpha virt. eigenvalues -- 0.00252 0.00454 0.00811 0.01129 0.01615 Alpha virt. eigenvalues -- 0.01655 0.02056 0.02183 0.02330 0.02596 Alpha virt. eigenvalues -- 0.02799 0.03180 0.03834 0.03945 0.04219 Alpha virt. eigenvalues -- 0.04700 0.04950 0.05068 0.05356 0.05738 Alpha virt. eigenvalues -- 0.06079 0.06349 0.06819 0.07047 0.07173 Alpha virt. eigenvalues -- 0.07436 0.07781 0.07802 0.08070 0.08402 Alpha virt. eigenvalues -- 0.08567 0.08784 0.09363 0.09471 0.09624 Alpha virt. eigenvalues -- 0.09815 0.10040 0.10139 0.10344 0.10467 Alpha virt. eigenvalues -- 0.10723 0.11105 0.11265 0.11653 0.11745 Alpha virt. eigenvalues -- 0.11867 0.12078 0.12185 0.12249 0.12373 Alpha virt. eigenvalues -- 0.12631 0.12744 0.12886 0.12934 0.13202 Alpha virt. eigenvalues -- 0.13520 0.13701 0.13772 0.14076 0.14422 Alpha virt. eigenvalues -- 0.14483 0.14564 0.14956 0.15216 0.15373 Alpha virt. eigenvalues -- 0.15432 0.15584 0.15874 0.16070 0.16333 Alpha virt. eigenvalues -- 0.16642 0.16780 0.16897 0.17157 0.17451 Alpha virt. eigenvalues -- 0.17740 0.18098 0.18148 0.18342 0.18422 Alpha virt. eigenvalues -- 0.18707 0.18904 0.19153 0.19431 0.19806 Alpha virt. eigenvalues -- 0.20037 0.20196 0.20247 0.20519 0.20601 Alpha virt. eigenvalues -- 0.21299 0.21395 0.21651 0.21823 0.22092 Alpha virt. eigenvalues -- 0.22431 0.22675 0.22687 0.23054 0.23218 Alpha virt. eigenvalues -- 0.23739 0.23930 0.24006 0.24165 0.24447 Alpha virt. eigenvalues -- 0.24468 0.24537 0.25020 0.25146 0.25379 Alpha virt. eigenvalues -- 0.25649 0.25747 0.25868 0.26255 0.26387 Alpha virt. eigenvalues -- 0.26499 0.26677 0.26854 0.27051 0.27205 Alpha virt. eigenvalues -- 0.27343 0.27586 0.27665 0.28011 0.28126 Alpha virt. eigenvalues -- 0.28516 0.28792 0.29107 0.29129 0.29289 Alpha virt. eigenvalues -- 0.29736 0.29817 0.29948 0.30334 0.30591 Alpha virt. eigenvalues -- 0.30707 0.30886 0.30965 0.31357 0.31746 Alpha virt. eigenvalues -- 0.32120 0.32419 0.32781 0.32915 0.33009 Alpha virt. eigenvalues -- 0.33393 0.33759 0.33857 0.34297 0.34346 Alpha virt. eigenvalues -- 0.34978 0.35012 0.35483 0.35599 0.35976 Alpha virt. eigenvalues -- 0.36327 0.37009 0.37219 0.37498 0.37727 Alpha virt. eigenvalues -- 0.37981 0.38080 0.38768 0.38801 0.39237 Alpha virt. eigenvalues -- 0.39652 0.39888 0.40201 0.40315 0.40509 Alpha virt. eigenvalues -- 0.40684 0.40880 0.41440 0.41494 0.41933 Alpha virt. eigenvalues -- 0.42471 0.42805 0.42940 0.43359 0.43741 Alpha virt. eigenvalues -- 0.44017 0.44250 0.44312 0.45100 0.45446 Alpha virt. eigenvalues -- 0.45778 0.46007 0.46244 0.46388 0.46845 Alpha virt. eigenvalues -- 0.47030 0.47298 0.47820 0.48019 0.48116 Alpha virt. eigenvalues -- 0.48554 0.48826 0.49077 0.49707 0.49963 Alpha virt. eigenvalues -- 0.50075 0.50436 0.50884 0.51216 0.51466 Alpha virt. eigenvalues -- 0.52091 0.52478 0.52524 0.53158 0.53788 Alpha virt. eigenvalues -- 0.53846 0.54282 0.54569 0.55075 0.55139 Alpha virt. eigenvalues -- 0.55456 0.55618 0.56586 0.56738 0.57135 Alpha virt. eigenvalues -- 0.57483 0.58149 0.58274 0.58480 0.58768 Alpha virt. eigenvalues -- 0.59108 0.59430 0.59580 0.60091 0.60551 Alpha virt. eigenvalues -- 0.60711 0.60923 0.61367 0.61826 0.62263 Alpha virt. eigenvalues -- 0.62574 0.62783 0.63195 0.63652 0.63928 Alpha virt. eigenvalues -- 0.63987 0.64305 0.64693 0.65043 0.65406 Alpha virt. eigenvalues -- 0.65726 0.65971 0.66203 0.66452 0.66896 Alpha virt. eigenvalues -- 0.67139 0.67676 0.67996 0.68164 0.68403 Alpha virt. eigenvalues -- 0.68690 0.69365 0.69576 0.69815 0.70578 Alpha virt. eigenvalues -- 0.71052 0.71555 0.71715 0.71901 0.72463 Alpha virt. eigenvalues -- 0.72656 0.72728 0.73036 0.73117 0.73513 Alpha virt. eigenvalues -- 0.73819 0.74351 0.74570 0.75009 0.75149 Alpha virt. eigenvalues -- 0.75544 0.75875 0.76262 0.76550 0.76905 Alpha virt. eigenvalues -- 0.77009 0.77290 0.77760 0.77797 0.78449 Alpha virt. eigenvalues -- 0.78559 0.78972 0.79544 0.79738 0.79934 Alpha virt. eigenvalues -- 0.80389 0.80641 0.80828 0.81414 0.81472 Alpha virt. eigenvalues -- 0.81958 0.82284 0.82670 0.83202 0.83396 Alpha virt. eigenvalues -- 0.83680 0.84031 0.84656 0.84991 0.85628 Alpha virt. eigenvalues -- 0.85813 0.86295 0.86565 0.86880 0.87068 Alpha virt. eigenvalues -- 0.87489 0.87803 0.87969 0.88251 0.88665 Alpha virt. eigenvalues -- 0.88990 0.89227 0.89383 0.89637 0.89937 Alpha virt. eigenvalues -- 0.90341 0.90746 0.91227 0.91539 0.91737 Alpha virt. eigenvalues -- 0.91923 0.92585 0.92781 0.93249 0.93326 Alpha virt. eigenvalues -- 0.93774 0.94007 0.94315 0.94591 0.94906 Alpha virt. eigenvalues -- 0.95291 0.95737 0.96336 0.96748 0.97049 Alpha virt. eigenvalues -- 0.97278 0.97994 0.98243 0.98679 0.98710 Alpha virt. eigenvalues -- 0.98937 0.99271 0.99584 1.00323 1.00979 Alpha virt. eigenvalues -- 1.01295 1.01424 1.01752 1.02239 1.02709 Alpha virt. eigenvalues -- 1.03298 1.03740 1.04130 1.04275 1.04889 Alpha virt. eigenvalues -- 1.05155 1.05617 1.06264 1.06691 1.06985 Alpha virt. eigenvalues -- 1.07719 1.08261 1.08725 1.09395 1.09516 Alpha virt. eigenvalues -- 1.09717 1.10519 1.10685 1.11099 1.11475 Alpha virt. eigenvalues -- 1.12245 1.13032 1.13927 1.14228 1.14773 Alpha virt. eigenvalues -- 1.15502 1.15878 1.16071 1.16970 1.17322 Alpha virt. eigenvalues -- 1.17555 1.17876 1.18814 1.18934 1.19394 Alpha virt. eigenvalues -- 1.19863 1.20243 1.21282 1.21802 1.22019 Alpha virt. eigenvalues -- 1.22498 1.22899 1.23401 1.24340 1.24598 Alpha virt. eigenvalues -- 1.25158 1.25527 1.25627 1.26662 1.27206 Alpha virt. eigenvalues -- 1.27840 1.28696 1.29015 1.29690 1.30106 Alpha virt. eigenvalues -- 1.30435 1.31381 1.32024 1.32715 1.32847 Alpha virt. eigenvalues -- 1.33518 1.34048 1.34235 1.35182 1.35958 Alpha virt. eigenvalues -- 1.36147 1.37283 1.37904 1.38154 1.38700 Alpha virt. eigenvalues -- 1.39310 1.40253 1.40359 1.41230 1.41582 Alpha virt. eigenvalues -- 1.42292 1.42626 1.42856 1.43288 1.43714 Alpha virt. eigenvalues -- 1.44162 1.44389 1.44767 1.45503 1.46375 Alpha virt. eigenvalues -- 1.46686 1.47185 1.48248 1.48439 1.48869 Alpha virt. eigenvalues -- 1.49499 1.50075 1.50642 1.51340 1.51762 Alpha virt. eigenvalues -- 1.52374 1.52525 1.53215 1.55033 1.55315 Alpha virt. eigenvalues -- 1.55659 1.56199 1.56630 1.57308 1.58032 Alpha virt. eigenvalues -- 1.59123 1.59389 1.59973 1.61195 1.62087 Alpha virt. eigenvalues -- 1.63014 1.63835 1.65589 1.65979 1.66100 Alpha virt. eigenvalues -- 1.67170 1.67378 1.67794 1.69685 1.70056 Alpha virt. eigenvalues -- 1.70284 1.71459 1.71736 1.72719 1.73092 Alpha virt. eigenvalues -- 1.74724 1.75172 1.76836 1.77105 1.78159 Alpha virt. eigenvalues -- 1.78912 1.79222 1.79437 1.80953 1.81207 Alpha virt. eigenvalues -- 1.82629 1.83180 1.84168 1.84586 1.85294 Alpha virt. eigenvalues -- 1.86384 1.86877 1.87354 1.87793 1.88974 Alpha virt. eigenvalues -- 1.89341 1.89670 1.91921 1.92887 1.94406 Alpha virt. eigenvalues -- 1.95081 1.95680 1.97299 1.98041 1.98601 Alpha virt. eigenvalues -- 1.98854 2.00409 2.00625 2.01709 2.03266 Alpha virt. eigenvalues -- 2.04055 2.04730 2.04929 2.05169 2.06272 Alpha virt. eigenvalues -- 2.06586 2.07243 2.08439 2.08786 2.09873 Alpha virt. eigenvalues -- 2.10214 2.11793 2.13177 2.14467 2.14984 Alpha virt. eigenvalues -- 2.15505 2.16951 2.17138 2.17848 2.18706 Alpha virt. eigenvalues -- 2.19569 2.22223 2.23507 2.24110 2.25441 Alpha virt. eigenvalues -- 2.26651 2.27849 2.28480 2.29437 2.30454 Alpha virt. eigenvalues -- 2.31574 2.32766 2.33860 2.35012 2.35385 Alpha virt. eigenvalues -- 2.36447 2.37380 2.38412 2.39405 2.39821 Alpha virt. eigenvalues -- 2.41327 2.42895 2.43871 2.44373 2.45514 Alpha virt. eigenvalues -- 2.46857 2.48035 2.48398 2.49361 2.51280 Alpha virt. eigenvalues -- 2.52175 2.52406 2.52934 2.53854 2.54324 Alpha virt. eigenvalues -- 2.55918 2.57372 2.58981 2.59438 2.60595 Alpha virt. eigenvalues -- 2.61639 2.63504 2.64521 2.65155 2.65912 Alpha virt. eigenvalues -- 2.67614 2.69310 2.70064 2.72578 2.74241 Alpha virt. eigenvalues -- 2.75154 2.76419 2.78950 2.80365 2.82354 Alpha virt. eigenvalues -- 2.82459 2.82881 2.86575 2.86975 2.87210 Alpha virt. eigenvalues -- 2.87572 2.88084 2.88815 2.89347 2.90419 Alpha virt. eigenvalues -- 2.91151 2.91825 2.92228 2.93825 2.94186 Alpha virt. eigenvalues -- 2.94384 2.94719 2.95553 2.96248 2.96450 Alpha virt. eigenvalues -- 2.99588 2.99982 3.01376 3.02133 3.02568 Alpha virt. eigenvalues -- 3.05009 3.05560 3.07105 3.07916 3.09343 Alpha virt. eigenvalues -- 3.09481 3.10717 3.11910 3.12170 3.13089 Alpha virt. eigenvalues -- 3.13460 3.14150 3.15256 3.16328 3.16624 Alpha virt. eigenvalues -- 3.16881 3.18026 3.19698 3.20924 3.22197 Alpha virt. eigenvalues -- 3.23129 3.23693 3.25618 3.25771 3.26732 Alpha virt. eigenvalues -- 3.27474 3.28286 3.28705 3.29738 3.30009 Alpha virt. eigenvalues -- 3.31155 3.32161 3.32327 3.33390 3.34210 Alpha virt. eigenvalues -- 3.34506 3.35078 3.35656 3.36962 3.38099 Alpha virt. eigenvalues -- 3.38850 3.38928 3.39402 3.39869 3.40469 Alpha virt. eigenvalues -- 3.41004 3.41369 3.42231 3.42557 3.43246 Alpha virt. eigenvalues -- 3.43731 3.44173 3.45003 3.45624 3.46370 Alpha virt. eigenvalues -- 3.46666 3.46859 3.47386 3.48004 3.48231 Alpha virt. eigenvalues -- 3.49091 3.50556 3.50978 3.51264 3.52459 Alpha virt. eigenvalues -- 3.52558 3.53253 3.54388 3.54882 3.55569 Alpha virt. eigenvalues -- 3.56608 3.57091 3.57500 3.58063 3.58099 Alpha virt. eigenvalues -- 3.59222 3.59439 3.60056 3.60351 3.60391 Alpha virt. eigenvalues -- 3.61917 3.62459 3.62876 3.63350 3.64003 Alpha virt. eigenvalues -- 3.64354 3.64703 3.64844 3.66312 3.66588 Alpha virt. eigenvalues -- 3.67356 3.67803 3.68262 3.68653 3.69386 Alpha virt. eigenvalues -- 3.70088 3.70484 3.70596 3.71044 3.72702 Alpha virt. eigenvalues -- 3.72859 3.74301 3.75195 3.75390 3.76405 Alpha virt. eigenvalues -- 3.76601 3.77361 3.78008 3.78644 3.79649 Alpha virt. eigenvalues -- 3.80226 3.81266 3.82350 3.82506 3.83892 Alpha virt. eigenvalues -- 3.84305 3.85874 3.86282 3.86447 3.87238 Alpha virt. eigenvalues -- 3.88150 3.88233 3.90167 3.90665 3.91743 Alpha virt. eigenvalues -- 3.91911 3.93424 3.95912 3.96245 3.97476 Alpha virt. eigenvalues -- 3.99837 4.00049 4.00552 4.01431 4.02880 Alpha virt. eigenvalues -- 4.03583 4.04638 4.05979 4.06113 4.06826 Alpha virt. eigenvalues -- 4.07105 4.07311 4.08127 4.09215 4.10382 Alpha virt. eigenvalues -- 4.11408 4.12352 4.14767 4.15302 4.15418 Alpha virt. eigenvalues -- 4.17761 4.18714 4.18999 4.20551 4.22096 Alpha virt. eigenvalues -- 4.23778 4.24475 4.28622 4.30925 4.31749 Alpha virt. eigenvalues -- 4.34990 4.37813 4.39559 4.42633 4.48299 Alpha virt. eigenvalues -- 4.49496 4.50816 4.53432 4.55990 4.57624 Alpha virt. eigenvalues -- 4.63333 4.67131 4.68109 4.73888 4.79942 Alpha virt. eigenvalues -- 4.80272 4.80705 4.81432 4.82550 4.86351 Alpha virt. eigenvalues -- 4.87927 4.95560 4.98243 5.01289 5.01787 Alpha virt. eigenvalues -- 5.04914 5.05133 5.06792 5.10014 5.10869 Alpha virt. eigenvalues -- 5.11710 5.12132 5.14739 5.16188 5.19067 Alpha virt. eigenvalues -- 5.20574 5.21110 5.25515 5.27417 5.28098 Alpha virt. eigenvalues -- 5.30778 5.33160 5.35633 5.40598 5.46474 Alpha virt. eigenvalues -- 5.51299 5.53095 5.59163 5.61768 5.66395 Alpha virt. eigenvalues -- 5.76433 5.78490 5.93656 5.95128 6.35945 Alpha virt. eigenvalues -- 6.42764 6.50457 6.61372 6.75720 6.81945 Alpha virt. eigenvalues -- 6.98959 7.10629 7.15283 7.27230 7.50765 Alpha virt. eigenvalues -- 8.14827 8.25304 8.25921 8.26796 8.29317 Alpha virt. eigenvalues -- 8.29574 8.34389 8.35132 8.35940 8.36716 Alpha virt. eigenvalues -- 8.39227 8.40622 8.41487 8.42399 8.42921 Alpha virt. eigenvalues -- 8.45867 8.48278 8.49102 8.49871 8.50568 Alpha virt. eigenvalues -- 8.51284 8.51827 8.52687 8.53994 8.54555 Alpha virt. eigenvalues -- 8.55835 8.57081 8.57460 8.59009 8.61073 Alpha virt. eigenvalues -- 8.65347 8.66044 8.66766 8.68417 8.68783 Alpha virt. eigenvalues -- 8.70312 8.70415 8.72752 8.74458 8.75346 Alpha virt. eigenvalues -- 8.76532 8.77480 8.77981 8.79816 8.82970 Alpha virt. eigenvalues -- 8.83544 8.85287 8.87217 8.89167 8.89934 Alpha virt. eigenvalues -- 8.94026 8.96554 9.07574 9.14210 9.17766 Alpha virt. eigenvalues -- 9.20287 9.24310 9.27326 9.49515 9.57238 Alpha virt. eigenvalues -- 9.75138 9.79458 17.34174 17.73280 17.84622 Alpha virt. eigenvalues -- 23.70753 23.71854 23.85719 23.89832 23.97379 Alpha virt. eigenvalues -- 24.00032 24.02013 24.02934 24.03209 24.05464 Alpha virt. eigenvalues -- 24.06257 24.07050 24.08775 24.10101 24.13456 Alpha virt. eigenvalues -- 24.16464 24.17457 24.19031 24.19790 24.24377 Alpha virt. eigenvalues -- 24.26400 24.28101 35.61359 35.62292 35.73123 Alpha virt. eigenvalues -- 35.74500 35.88890 50.16881 66.86637 66.90100 Alpha virt. eigenvalues -- 189.37054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.511305 -0.006255 0.000006 0.019265 -0.011988 -0.006107 2 F -0.006255 9.268633 0.000163 -0.003521 0.000239 -0.001496 3 F 0.000006 0.000163 9.337377 0.002792 0.000575 0.000077 4 O 0.019265 -0.003521 0.002792 8.352806 0.028352 -0.007824 5 N -0.011988 0.000239 0.000575 0.028352 6.737419 -0.206803 6 N -0.006107 -0.001496 0.000077 -0.007824 -0.206803 7.328494 7 N 0.000344 -0.000110 0.000716 -0.004449 0.051956 -0.032747 8 N -0.169208 0.000035 -0.000023 0.017411 -0.013568 0.009006 9 N 0.000053 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.005117 -0.002286 0.000812 0.012813 -0.011062 0.257956 11 C -0.010231 -0.007837 -0.009405 -0.026343 0.338182 -0.113768 12 C 0.176211 -0.078049 -0.000530 -0.065848 -0.498984 0.071902 13 C 0.076531 -0.150428 -0.029635 0.236909 0.010625 -0.071629 14 C 0.214846 -0.019910 0.002654 -0.098659 -0.006051 0.009075 15 C -0.045535 -0.029136 -0.003648 0.110101 -0.001213 0.001014 16 C -1.361300 0.031265 0.000129 -0.020283 0.018503 0.007522 17 C -2.846704 -0.001335 -0.000002 -0.047299 -0.000969 0.018511 18 C 2.433774 0.003933 0.000007 -0.028089 -0.001336 -0.007306 19 C -0.015307 -0.000000 -0.000000 -0.000158 -0.000135 0.000154 20 C 0.272025 -0.000039 -0.000002 0.012736 -0.002000 0.001520 21 C -0.200785 -0.000009 -0.000000 0.001701 -0.001520 0.002478 22 C -0.018499 -0.000001 -0.000000 0.002940 -0.000457 0.000372 23 C -0.036395 -0.000001 0.000000 0.000839 -0.000603 0.000531 24 C -0.052681 -0.000002 0.000002 -0.006592 0.002295 -0.001818 25 C 0.258252 0.000040 -0.000001 0.015949 0.002334 -0.007568 26 C -0.025007 -0.007218 -0.072134 -0.051397 0.095275 0.021514 27 C 0.038965 0.028917 -0.025433 -0.052966 0.140155 0.015728 28 C 0.018774 0.005183 0.292021 0.073736 0.032635 -0.007937 29 C -0.005426 0.083670 -0.185531 0.028282 0.026870 0.008181 30 C -0.026123 0.041323 0.029969 -0.011588 0.027528 -0.013102 31 C -0.090049 0.166058 0.023171 -0.045397 0.083272 -0.009376 32 H 0.000384 -0.000063 -0.000008 0.001336 0.013056 -0.032169 33 H -0.000600 0.003029 -0.000998 -0.000801 -0.041443 0.007530 34 H -0.004868 -0.001820 0.000603 0.094693 -0.069462 0.079348 35 H -0.157984 0.019097 0.000143 -0.015351 -0.000565 -0.004621 36 H -0.192969 -0.000027 -0.000000 -0.000163 -0.000659 0.000558 37 H 0.011360 0.000002 0.000000 -0.000215 0.000188 -0.000193 38 H 0.000551 -0.000000 -0.000000 0.000034 0.000004 0.000007 39 H 0.000140 0.000000 -0.000000 -0.000074 -0.000045 0.000241 40 H 0.003864 0.000034 -0.000009 0.000398 0.003198 -0.006318 41 H 0.000240 -0.001559 -0.023143 -0.000855 0.014986 -0.014975 42 H 0.000033 -0.001587 -0.012351 -0.000443 -0.000031 -0.000167 43 H 0.000961 -0.023049 -0.001506 0.000132 -0.001434 0.000211 44 H 0.002666 0.003498 -0.000148 0.002880 0.024298 -0.018528 45 H -0.080307 -0.003137 0.000048 -0.001988 -0.099931 0.049203 46 H -0.011604 -0.001485 0.000775 -0.015160 -0.001708 0.001196 47 H 0.010831 0.000956 -0.000194 -0.000062 -0.000044 0.000437 48 H 0.006831 0.002905 -0.001269 0.003385 0.000913 -0.001880 7 8 9 10 11 12 1 S 0.000344 -0.169208 0.000053 0.005117 -0.010231 0.176211 2 F -0.000110 0.000035 0.000000 -0.002286 -0.007837 -0.078049 3 F 0.000716 -0.000023 -0.000000 0.000812 -0.009405 -0.000530 4 O -0.004449 0.017411 0.000000 0.012813 -0.026343 -0.065848 5 N 0.051956 -0.013568 0.000000 -0.011062 0.338182 -0.498984 6 N -0.032747 0.009006 -0.000000 0.257956 -0.113768 0.071902 7 N 6.951760 -0.000293 0.000000 0.288077 0.122518 0.068578 8 N -0.000293 7.058891 0.000020 0.001297 0.000536 0.176621 9 N 0.000000 0.000020 6.945328 0.000000 -0.000000 -0.000003 10 C 0.288077 0.001297 0.000000 4.977082 -0.187499 -0.060952 11 C 0.122518 0.000536 -0.000000 -0.187499 6.011077 -0.990980 12 C 0.068578 0.176621 -0.000003 -0.060952 -0.990980 12.012243 13 C 0.006611 -0.015265 -0.000003 0.001044 0.182736 -1.871259 14 C 0.010080 -0.290716 0.000019 -0.022315 -0.056921 0.497824 15 C 0.001244 0.070860 0.000000 0.002812 -0.023770 -0.133787 16 C 0.003582 0.490873 -0.000136 -0.011743 0.011694 -0.029767 17 C -0.000760 0.145248 -0.000139 -0.004764 0.010840 -0.019987 18 C 0.001015 -0.239914 -0.003940 0.003345 -0.017144 -0.181450 19 C -0.000003 0.000061 -0.272929 -0.000141 0.000064 0.001339 20 C 0.000140 -0.205409 0.023034 -0.000420 -0.001110 0.007708 21 C -0.000052 -0.073060 0.003099 -0.000516 0.000206 -0.003693 22 C -0.000003 -0.026649 -0.044469 -0.000002 0.000049 0.002766 23 C -0.000006 0.017848 0.626870 -0.000174 0.000043 0.005436 24 C -0.000056 0.054803 -0.023426 -0.000572 0.001385 -0.000306 25 C 0.000012 0.103758 0.006504 0.002121 -0.000539 0.013226 26 C -0.020197 0.027891 -0.000002 0.037050 0.216680 -1.525760 27 C -0.008843 -0.014378 0.000000 0.025739 0.013223 -1.064122 28 C 0.018239 -0.002471 0.000000 0.016402 -0.134791 0.261070 29 C -0.008534 0.000796 -0.000000 -0.001249 0.064338 -0.222273 30 C 0.003013 -0.003495 0.000000 -0.000851 -0.017197 -0.366990 31 C -0.005282 0.005918 -0.000000 -0.003633 0.016110 -0.625786 32 H -0.021144 0.000193 0.000000 0.409699 -0.025488 0.046699 33 H -0.012434 -0.000149 -0.000000 -0.015366 0.359803 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-0.080307 -0.011604 0.010831 0.006831 2 F -0.023049 0.003498 -0.003137 -0.001485 0.000956 0.002905 3 F -0.001506 -0.000148 0.000048 0.000775 -0.000194 -0.001269 4 O 0.000132 0.002880 -0.001988 -0.015160 -0.000062 0.003385 5 N -0.001434 0.024298 -0.099931 -0.001708 -0.000044 0.000913 6 N 0.000211 -0.018528 0.049203 0.001196 0.000437 -0.001880 7 N 0.000206 -0.004117 0.003583 -0.000068 0.000047 0.000209 8 N -0.000100 0.014053 -0.038315 -0.007573 0.009918 0.005179 9 N -0.000000 -0.000000 -0.000006 0.000000 0.000000 0.000000 10 C -0.000072 0.001467 -0.029464 -0.001202 0.000320 0.000741 11 C 0.000497 0.041266 0.018294 0.003697 -0.000650 -0.006791 12 C 0.005423 0.424573 0.207606 -0.005463 -0.024875 0.015120 13 C 0.011521 -0.121726 -0.055192 -0.007056 -0.015595 -0.000677 14 C -0.001081 0.017094 0.089014 0.019367 -0.069527 -0.108593 15 C 0.003901 0.004549 -0.078881 0.302197 0.500349 0.484356 16 C -0.002639 -0.014719 0.213511 0.038781 0.008321 -0.066574 17 C -0.000046 -0.007714 0.058712 -0.000393 0.011506 -0.012614 18 C -0.000506 0.002809 -0.091620 -0.025515 -0.034147 0.007385 19 C 0.000000 0.000051 0.001726 0.000197 -0.000049 -0.000018 20 C -0.000012 -0.000372 0.002113 -0.002540 -0.003387 0.002397 21 C -0.000013 -0.000481 -0.000975 0.002215 -0.002256 0.000088 22 C -0.000001 -0.000082 -0.002169 0.000490 -0.000227 0.000089 23 C 0.000000 -0.000001 0.004550 0.001222 -0.000347 -0.000157 24 C 0.000005 0.000243 0.007204 0.000649 0.001549 -0.001399 25 C 0.000022 -0.000021 -0.005716 0.006299 0.001807 -0.001764 26 C -0.003487 0.008043 -0.067822 0.032253 0.016016 0.005130 27 C 0.006313 -0.011381 0.011756 0.012338 -0.006347 0.024479 28 C -0.014669 -0.002538 0.003675 -0.006799 -0.008972 -0.000374 29 C -0.106602 0.007873 -0.000735 -0.001502 0.002343 0.006675 30 C 0.388572 0.030221 -0.007438 0.002159 0.004231 0.013174 31 C 0.006103 0.013219 -0.024647 -0.001750 0.012052 0.037752 32 H -0.000028 0.001795 -0.004902 -0.000105 0.000019 0.000026 33 H -0.000199 -0.019390 0.018323 0.000208 -0.000298 -0.000430 34 H 0.000098 -0.008501 0.026692 0.010728 -0.000501 -0.004850 35 H -0.006343 -0.029600 0.020682 0.006189 -0.035525 -0.015806 36 H -0.000002 -0.000901 -0.001339 -0.000708 0.001332 -0.000432 37 H -0.000000 0.000223 0.000866 0.000422 -0.000418 0.000009 38 H 0.000000 -0.000008 -0.000185 -0.000044 0.000036 0.000001 39 H -0.000000 -0.000009 0.000007 0.000246 -0.000045 -0.000019 40 H 0.000002 0.000914 -0.004015 -0.006830 0.001960 0.000906 41 H 0.001654 0.001519 -0.006520 -0.002260 0.000136 0.000294 42 H 0.004655 -0.000049 -0.000246 -0.000188 0.000088 -0.000462 43 H 0.668663 -0.002778 0.000768 0.000316 0.000202 -0.001679 44 H -0.002778 0.734347 -0.108377 -0.003527 0.001688 0.003537 45 H 0.000768 -0.108377 0.839341 0.010560 -0.006263 -0.007021 46 H 0.000316 -0.003527 0.010560 0.654283 -0.023381 -0.035178 47 H 0.000202 0.001688 -0.006263 -0.023381 0.613210 -0.004743 48 H -0.001679 0.003537 -0.007021 -0.035178 -0.004743 0.619273 Mulliken charges: 1 1 S -0.687397 2 F -0.318619 3 F -0.326069 4 O -0.513968 5 N 0.319151 6 N -0.326433 7 N -0.413616 8 N -0.152692 9 N -0.256804 10 C 0.315911 11 C 0.235122 12 C -0.398489 13 C 0.030882 14 C -0.014788 15 C -0.338958 16 C 1.043587 17 C 0.626426 18 C -0.248294 19 C -0.657985 20 C 0.666758 21 C -0.142211 22 C -0.258384 23 C 0.888824 24 C -0.426351 25 C 0.002030 26 C 0.429197 27 C -0.231740 28 C -0.044407 29 C 0.112666 30 C -0.265419 31 C 0.193547 32 H 0.014108 33 H 0.040024 34 H 0.472919 35 H 0.060233 36 H 0.018457 37 H 0.007653 38 H 0.057478 39 H 0.072388 40 H -0.024216 41 H 0.033455 42 H 0.063248 43 H 0.066018 44 H 0.012146 45 H 0.138979 46 H 0.055250 47 H 0.038501 48 H 0.031881 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.687397 2 F -0.318619 3 F -0.326069 4 O -0.041049 5 N 0.319151 6 N -0.326433 7 N -0.413616 8 N -0.152692 9 N -0.256804 10 C 0.330019 11 C 0.275145 12 C -0.247363 13 C 0.030882 14 C 0.045445 15 C -0.213325 16 C 1.043587 17 C 0.644883 18 C -0.248294 19 C -0.657985 20 C 0.666758 21 C -0.134558 22 C -0.200906 23 C 0.888824 24 C -0.353963 25 C -0.022186 26 C 0.429197 27 C -0.198285 28 C -0.044407 29 C 0.175913 30 C -0.199401 31 C 0.193547 Electronic spatial extent (au): = 100247.6960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1604 Y= 0.5748 Z= -2.9341 Tot= 10.5912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.3952 YY= -202.8526 ZZ= -233.4480 XY= -81.8935 XZ= -76.7432 YZ= -4.5753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1701 YY= 10.7127 ZZ= -19.8827 XY= -81.8935 XZ= -76.7432 YZ= -4.5753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.3433 YYY= -5265.2875 ZZZ= -3917.7421 XYY= -864.2248 XXY= -1703.5667 XXZ= -1217.9619 XZZ= -887.6018 YZZ= -1554.2845 YYZ= -1211.5318 XYZ= -459.9437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4123.5738 YYYY= -96891.7672 ZZZZ= -59333.5878 XXXY= -2127.2216 XXXZ= -2729.0708 YYYX= -10345.2107 YYYZ= -27577.5187 ZZZX= -11305.6807 ZZZY= -23854.4251 XXYY= -16402.9977 XXZZ= -10898.5186 YYZZ= -21937.6942 XXYZ= -8446.3755 YYXZ= -4153.5236 ZZXY= -4608.3725 N-N= 3.101153921670D+03 E-N=-1.041054604471D+04 KE= 1.789635117129D+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=carbontetrachloride)\\Isavuconazole_GALJ UC_2113413_opt_carbontetrachloride_UV\\0,1\S,0,-2.939287,8.046242,6.73 9009\F,0,-2.011783,10.800174,2.734495\F,0,2.403704,9.318534,-0.076608\ O,0,1.115197,8.456086,4.464518\N,0,1.106612,11.278621,5.074978\N,0,2.0 86851,11.094329,5.999466\N,0,2.657779,12.746944,4.565421\N,0,-0.477125 ,7.368682,6.511545\N,0,3.723751,4.061498,11.976373\C,0,2.99031,11.9932 47,5.650024\C,0,1.470446,12.270099,4.233055\C,0,-0.102607,10.471138,5. 095723\C,0,-0.040369,9.215961,4.167236\C,0,-1.337525,8.349272,4.391066 \C,0,-1.382745,7.116996,3.464716\C,0,-1.448244,7.906683,5.831108\C,0,- 2.155307,7.325567,8.097186\C,0,-0.847943,7.036421,7.803002\C,0,2.95661 3,4.567252,11.274558\C,0,0.133583,6.411661,8.707261\C,0,-0.08767,6.352 155,10.092781\C,0,0.83129,5.748174,10.936458\C,0,2.006038,5.190853,10. 40811\C,0,2.242541,5.252123,9.027453\C,0,1.315103,5.857152,8.191454\C, 0,0.076738,9.645958,2.700574\C,0,1.198367,9.285125,1.946944\C,0,1.3020 17,9.68665,0.625924\C,0,0.332608,10.445608,-0.007691\C,0,-0.789789,10. 813946,0.729116\C,0,-0.891881,10.412296,2.050089\H,0,3.91325,12.113292 ,6.196622\H,0,0.851644,12.60834,3.416779\H,0,0.962711,8.00901,5.316771 \H,0,-2.199388,8.980651,4.169076\H,0,-2.700222,7.142809,9.009209\H,0,- 0.977692,6.794938,10.522464\H,0,0.650453,5.711962,12.003382\H,0,3.1488 8,4.824994,8.616814\H,0,1.499918,5.897503,7.126455\H,0,1.980847,8.6944 03,2.400722\H,0,0.452125,10.739211,-1.042401\H,0,-1.582619,11.406237,0 .290316\H,0,-0.947773,11.102573,4.823461\H,0,-0.231977,10.149291,6.127 567\H,0,-0.514333,6.47756,3.62798\H,0,-2.284173,6.533287,3.662315\H,0, -1.398284,7.421502,2.417084\\Version=ES64L-G16RevA.03\HF=-1795.8611357 \RMSD=5.889e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 1 days 7 hours 30 minutes 50.3 seconds. Elapsed time: 0 days 7 hours 53 minutes 26.9 seconds. File lengths (MBytes): RWF= 5038 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 14:06:48 2024.