Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_chloroform_UV.com Output=isavuconazole_2113413_B3LYP_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-111973.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= 111975. 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 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_B3LYP_chloroform_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chl oroform) ---------------------------------------------------------------------- 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=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ----------------------------------------- isavuconazole_2113413_B3LYP_chloroform_UV ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17762 5.32834 7.73025 F -0.35183 7.4421 1.38379 F 2.91214 10.17884 4.8077 O 2.68387 5.92212 5.01541 H 1.73443 5.7315 4.97936 N 5.24611 6.05635 1.64841 N 4.96258 8.13491 2.51894 N 4.76085 7.18199 3.47349 N 1.86177 7.71435 8.75643 N -0.06336 9.16512 15.99289 C 5.24918 7.40704 1.45083 C 4.93172 5.95499 2.93008 C 4.3897 7.54747 4.82579 C 2.87474 7.32553 5.11817 C 1.98426 8.11185 4.08571 C 1.1755 7.41472 3.17789 C 0.4274 8.1318 2.25101 C 0.40946 9.53127 2.23537 C 1.23982 10.20324 3.11396 C 2.01854 9.50737 3.99876 C 2.52015 7.83787 6.46547 C 2.17987 7.11403 7.59582 C 1.75208 5.48705 9.36833 C 1.62945 6.83342 9.74703 C 1.26805 7.31326 11.09529 C 1.07653 6.42484 12.16717 C 0.73417 6.89644 13.42772 C 0.57735 8.27673 13.63858 C 0.76844 9.17422 12.57381 C 1.11025 8.69244 11.3177 C 0.22386 8.76729 14.93768 H 5.47434 7.86538 0.49765 H 4.81706 5.04423 3.49857 H 1.15229 6.33318 3.13745 H -0.29257 10.0377 1.57492 H 2.52138 8.91436 6.59258 H 1.60446 4.60867 9.98024 H 1.19685 5.35633 12.02891 H 0.589 6.2041 14.24919 H 0.64784 10.23932 12.73681 H 1.25818 9.3794 10.49329 H 4.64174 8.5964 4.96133 H 4.95973 6.93842 5.53121 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177624 5.328342 7.730249 2 9 0 -0.351828 7.442096 1.383786 3 9 0 2.912139 10.178842 4.807695 4 8 0 2.683872 5.922121 5.015413 5 1 0 1.734426 5.731503 4.979356 6 7 0 5.246112 6.056354 1.648414 7 7 0 4.962581 8.134913 2.518943 8 7 0 4.760850 7.181993 3.473490 9 7 0 1.861770 7.714352 8.756435 10 7 0 -0.063360 9.165120 15.992892 11 6 0 5.249177 7.407038 1.450833 12 6 0 4.931716 5.954993 2.930078 13 6 0 4.389701 7.547474 4.825794 14 6 0 2.874743 7.325532 5.118169 15 6 0 1.984256 8.111852 4.085712 16 6 0 1.175501 7.414722 3.177893 17 6 0 0.427404 8.131803 2.251010 18 6 0 0.409455 9.531272 2.235373 19 6 0 1.239816 10.203237 3.113963 20 6 0 2.018539 9.507367 3.998762 21 6 0 2.520154 7.837871 6.465465 22 6 0 2.179873 7.114026 7.595821 23 6 0 1.752079 5.487048 9.368331 24 6 0 1.629448 6.833423 9.747027 25 6 0 1.268045 7.313257 11.095294 26 6 0 1.076534 6.424844 12.167170 27 6 0 0.734173 6.896441 13.427721 28 6 0 0.577354 8.276728 13.638579 29 6 0 0.768436 9.174220 12.573805 30 6 0 1.110250 8.692439 11.317701 31 6 0 0.223861 8.767287 14.937680 32 1 0 5.474341 7.865378 0.497648 33 1 0 4.817063 5.044234 3.498565 34 1 0 1.152291 6.333180 3.137450 35 1 0 -0.292568 10.037704 1.574915 36 1 0 2.521375 8.914362 6.592579 37 1 0 1.604456 4.608671 9.980241 38 1 0 1.196853 5.356326 12.028911 39 1 0 0.589003 6.204101 14.249188 40 1 0 0.647837 10.239317 12.736807 41 1 0 1.258180 9.379400 10.493294 42 1 0 4.641740 8.596396 4.961331 43 1 0 4.959728 6.938419 5.531212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.151481 0.000000 3 F 5.710358 5.465017 0.000000 4 O 2.824747 4.971369 4.267895 0.000000 5 H 2.815382 4.495187 4.603835 0.969063 0.000000 6 N 6.850864 5.772975 5.694154 4.233175 4.851045 7 N 6.541448 5.478277 3.690575 4.039966 4.717096 8 N 5.313104 5.529375 3.765493 2.877263 3.678423 9 N 2.616460 7.702603 4.771743 4.228852 4.267814 10 N 9.381585 14.713191 11.618514 11.771549 11.675604 11 C 7.292906 5.601516 4.940968 4.635946 5.254652 12 C 5.569502 5.702485 5.044307 3.066350 3.804228 13 C 4.272434 5.860087 3.017882 2.363806 3.220531 14 C 3.361206 4.936594 2.870396 1.420054 1.964821 15 C 4.589986 3.634043 2.377956 2.479663 2.554814 16 C 5.106973 2.356333 3.648633 2.807048 2.528021 17 C 6.398806 1.354613 4.111072 4.197174 3.861815 18 C 7.140357 2.381052 3.646864 5.091912 4.870650 19 C 6.778951 3.626395 2.380333 4.901914 4.870394 20 C 5.604779 4.089264 1.379773 3.785530 3.911449 21 C 2.831032 5.850503 2.895168 2.408226 2.694935 22 C 1.790738 6.716139 4.207488 2.886721 2.992605 23 C 1.699879 8.485375 6.645154 4.472742 4.395813 24 C 2.575492 8.616248 6.101977 4.932591 4.894480 25 C 4.011328 9.846521 7.102712 6.395684 6.334363 26 C 4.701168 10.925035 8.463086 7.347373 7.251084 27 C 6.083064 12.105103 9.477475 8.690084 8.586761 28 C 6.794278 12.318277 9.330261 9.183713 9.099403 29 C 6.343234 11.378566 8.118940 8.448333 8.394111 30 C 5.032519 10.118483 6.916385 7.061854 7.023628 31 C 8.221350 13.630686 10.575250 10.611221 10.519791 32 H 8.343585 5.908355 5.522092 5.654482 6.214989 33 H 4.995448 6.077785 5.630875 2.760800 3.488228 34 H 4.811944 2.562695 4.547076 2.457937 2.023243 35 H 8.134376 2.603310 4.554221 6.134676 5.851691 36 H 3.777830 6.128163 2.222030 3.386350 3.654089 37 H 2.430825 9.260366 7.713110 5.247838 5.127036 38 H 4.409216 10.957533 8.851261 7.191697 7.079970 39 H 6.766627 12.959026 10.504157 9.472623 9.352279 40 H 7.177990 11.735198 8.246304 9.077640 9.037650 41 H 4.989075 9.451371 5.975008 6.632688 6.628535 42 H 4.941554 6.250357 2.349310 3.314803 4.081717 43 H 3.894639 6.757770 3.900825 2.545276 3.487659 6 7 8 9 10 6 N 0.000000 7 N 2.271259 0.000000 8 N 2.198510 1.363786 0.000000 9 N 8.045290 6.978410 6.049593 0.000000 10 N 15.608298 14.417653 13.562493 7.627396 0.000000 11 C 1.365062 1.323933 2.092905 8.058585 15.581572 12 C 1.323549 2.218566 1.352783 6.816623 14.348965 13 C 3.612841 2.448436 1.449156 4.676347 12.130565 14 C 4.390148 3.430764 2.506586 3.796614 11.413857 15 C 4.561272 3.365370 2.991476 4.689207 12.127780 16 C 4.555694 3.910865 3.605034 5.628577 12.993185 17 C 5.281151 4.543086 4.601668 6.674745 13.789413 18 C 5.984382 4.770869 5.097714 6.923487 13.770510 19 C 5.949360 4.300115 4.653478 6.198295 12.986253 20 C 5.277391 3.569437 3.633668 5.086741 12.178284 21 C 5.814519 4.650669 3.795103 2.386895 9.960321 22 C 6.774374 5.878806 4.864121 1.344844 8.930279 23 C 8.492908 8.014526 6.831888 2.312430 7.791588 24 C 8.903462 8.065287 7.020288 1.345839 6.878462 25 C 10.327069 9.374354 8.385035 2.446150 5.402638 26 C 11.321016 10.541062 9.472462 3.729952 4.841964 27 C 12.641812 11.764977 10.741619 4.874563 3.516115 28 C 13.057236 11.953938 11.046679 5.079500 2.596641 29 C 12.212078 10.944006 10.135288 4.230710 3.518824 30 C 10.842021 9.621301 8.782937 2.842801 4.843366 31 C 14.462944 13.307156 12.430812 6.480680 1.163718 32 H 2.156135 2.102423 3.135557 9.015600 16.506303 33 H 2.152099 3.245479 2.138645 6.596096 14.032407 34 H 4.365001 4.259942 3.722245 5.829579 13.219685 35 H 6.821549 5.668191 6.107103 7.849418 14.446176 36 H 6.327493 4.812644 4.212489 2.560737 9.752416 37 H 9.207431 8.909678 7.676107 3.348009 7.726242 38 H 11.164285 10.599092 9.446182 4.087970 5.639875 39 H 13.434657 12.667078 11.596389 5.837048 3.497673 40 H 12.711954 11.289388 10.586461 4.867488 3.501684 41 H 10.255639 8.880406 8.147082 2.480602 5.660209 42 H 4.218115 2.506225 2.056306 4.786340 12.006530 43 H 3.992014 3.241199 2.081610 4.538885 11.816783 11 12 13 14 15 11 C 0.000000 12 C 2.096994 0.000000 13 C 3.485510 2.534465 0.000000 14 C 4.369661 3.301099 1.558794 0.000000 15 C 4.254299 3.830803 2.579227 1.573923 0.000000 16 C 4.424662 4.037496 3.614455 2.580707 1.401503 17 C 4.941160 5.048610 4.761381 3.854885 2.406308 18 C 5.343293 5.807171 5.146658 4.387875 2.813984 19 C 5.163304 5.631298 4.461526 3.869239 2.423299 20 C 4.619561 4.716784 3.185525 2.597414 1.398641 21 C 5.725357 4.675449 2.503609 1.484396 2.454685 22 C 6.875126 5.539418 3.569911 2.581925 3.654420 23 C 8.865824 7.195844 5.642433 4.764900 5.903352 24 C 9.069637 7.625445 5.687477 4.818636 5.814702 25 C 10.434263 9.051968 7.007583 6.189318 7.091188 26 C 11.541903 10.020332 8.132231 7.330294 8.305415 27 C 12.809833 11.344876 9.369092 8.591555 9.503319 28 C 13.081416 11.790798 9.629693 8.875819 9.657320 29 C 12.121076 10.986255 8.705834 7.964966 8.640287 30 C 10.776737 9.615063 7.362785 6.589087 7.307710 31 C 14.456802 13.200583 11.004199 10.272713 11.013346 32 H 1.081358 3.140180 4.473293 5.329030 5.011551 33 H 3.156386 1.079724 2.865377 3.405884 4.216612 34 H 4.558763 3.803956 3.847836 2.806217 2.180606 35 H 6.135694 6.767432 6.220378 5.471964 3.898325 36 H 6.012527 5.289756 2.912139 2.196164 2.686429 37 H 9.688429 7.911260 6.554577 5.712679 6.867459 38 H 11.511841 9.853749 8.178038 7.379122 8.444367 39 H 13.673411 12.126148 10.249405 9.479331 10.434677 40 H 12.512687 11.527315 9.155965 8.455347 9.008528 41 H 10.078907 9.078748 6.729259 5.976924 6.571984 42 H 3.755948 3.344710 1.087259 2.182194 2.839668 43 H 4.117387 2.780973 1.092471 2.160468 3.509964 16 17 18 19 20 16 C 0.000000 17 C 1.390312 0.000000 18 C 2.440278 1.399671 0.000000 19 C 2.789989 2.386533 1.383097 0.000000 20 C 2.400771 2.734689 2.387313 1.368764 0.000000 21 C 3.577049 4.714619 5.021587 4.297300 3.020506 22 C 4.540624 5.716120 6.140998 5.523946 4.323534 23 C 6.509216 7.707513 8.308879 7.849966 6.713139 24 C 6.610408 7.702011 8.074139 7.450168 6.351686 25 C 7.918592 8.921774 9.173602 8.488488 7.465797 26 C 9.044156 10.082922 10.427631 9.811395 8.781356 27 C 10.272408 11.248960 11.502888 10.842702 9.867715 28 C 10.513172 11.389478 11.473237 10.719974 9.824335 29 C 9.567899 10.380897 10.350823 9.527313 8.672088 30 C 8.239739 9.109636 9.147865 8.342698 7.419971 31 C 11.875506 12.704207 12.726615 11.953845 11.109839 32 H 5.085944 5.349470 5.607848 5.499263 5.186183 33 H 4.356951 5.509862 6.415308 6.289668 5.291643 34 H 1.082547 2.132201 3.404900 3.871118 3.401133 35 H 3.406582 2.146607 1.088813 2.178135 3.390797 36 H 3.964893 4.883271 4.881191 3.924839 2.707838 37 H 7.370879 8.575484 9.254351 8.864418 7.742530 38 H 9.087242 10.193266 10.675371 10.147447 9.076872 39 H 11.152720 12.153124 12.467319 11.849468 10.863994 40 H 9.981463 10.697764 10.527976 9.641103 8.875134 41 H 7.575083 8.377466 8.302810 7.425198 6.540143 42 H 4.073305 5.032128 5.120261 4.191395 2.938978 43 H 4.481668 5.720651 6.187926 5.508164 4.195055 21 22 23 24 25 21 C 0.000000 22 C 1.384719 0.000000 23 C 3.813521 2.443738 0.000000 24 C 3.545550 2.238167 1.403985 0.000000 25 C 4.824760 3.621800 2.559635 1.476034 0.000000 26 C 6.048977 4.752848 3.028089 2.515898 1.405301 27 C 7.249071 6.012358 4.416013 3.788535 2.428780 28 C 7.444503 6.358842 5.234244 4.281846 2.805999 29 C 6.493548 5.569280 4.983759 3.769794 2.428742 30 C 5.124677 4.181850 3.806116 2.488478 1.405883 31 C 8.826959 7.775741 6.641767 5.714751 4.238921 32 H 6.659040 7.861432 9.909627 10.069714 11.415247 33 H 4.677894 5.293989 6.636593 7.239155 8.686443 34 H 3.900106 4.641413 6.316610 6.645632 8.018805 35 H 6.055423 7.135276 9.253453 8.985821 10.024756 36 H 1.083971 2.089097 4.476952 3.882832 4.940528 37 H 4.860029 3.506190 1.080635 2.237082 2.944707 38 H 6.233869 4.869099 2.721038 2.752444 2.169398 39 H 8.184430 6.901168 5.068498 4.663478 3.411506 40 H 6.971531 6.208407 5.928747 4.637074 3.411898 41 H 4.493584 3.791673 4.081652 2.678946 2.152080 42 H 2.709042 3.898557 6.118810 5.923248 7.117146 43 H 2.762854 3.467137 5.207588 5.373536 6.687902 26 27 28 29 30 26 C 0.000000 27 C 1.388742 0.000000 28 C 2.417374 1.405078 0.000000 29 C 2.796309 2.432822 1.405613 0.000000 30 C 2.421719 2.796288 2.417285 1.388073 0.000000 31 C 3.726904 2.457735 1.432923 2.459687 3.727672 32 H 12.553628 13.805608 14.029745 13.026595 11.696276 33 H 9.541612 10.894439 11.456179 10.761419 9.390887 34 H 9.030503 10.314154 10.694935 9.862233 8.513776 35 H 11.274886 12.304907 12.222512 11.083633 9.934763 36 H 6.273861 7.347466 7.337023 6.238220 4.936325 37 H 2.891340 4.228049 5.281384 5.316930 4.325529 38 H 1.084123 2.131360 3.391690 3.880305 3.412180 39 H 2.149701 1.084074 2.160732 3.414778 3.880353 40 H 3.880525 3.414621 2.160999 1.084226 2.149539 41 H 3.400626 3.879501 3.401798 2.147201 1.083257 42 H 8.327692 9.478327 9.587286 8.560732 7.272144 43 H 7.705770 8.956111 9.312662 8.494931 7.167881 31 32 33 34 35 31 C 0.000000 32 H 15.391410 0.000000 33 H 12.876800 4.170896 0.000000 34 H 12.084382 5.291153 3.901582 0.000000 35 H 13.432950 6.255937 7.398885 4.272310 0.000000 36 H 8.656842 6.853361 5.460860 4.524910 5.861495 37 H 6.616368 10.747173 7.247253 7.071221 10.184430 38 H 4.587189 12.552381 9.272008 8.945072 11.550745 39 H 2.679043 14.687792 11.610240 11.126755 13.270677 40 H 2.681505 13.368909 11.389313 10.375935 11.203251 41 H 4.604027 10.953594 8.965799 7.962356 9.076104 42 H 10.912122 4.599139 3.845553 4.541469 6.155695 43 H 10.689005 5.144011 2.782075 4.537950 7.269420 36 37 38 39 40 36 H 0.000000 37 H 5.554815 0.000000 38 H 6.630813 2.218598 0.000000 39 H 8.348846 4.669095 2.453127 0.000000 40 H 6.558749 6.341762 4.964488 4.309725 0.000000 41 H 4.126439 4.810716 4.306623 4.963573 2.478977 42 H 2.694071 7.093413 8.503881 10.412110 8.894295 43 H 3.313067 6.039821 7.673483 9.779855 9.022690 41 42 43 41 H 0.000000 42 H 6.531783 0.000000 43 H 6.654480 1.781788 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3098986 0.0577927 0.0546318 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.4045960896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.06D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.33D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1993 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 948 578. EnCoef did 2 forward-backward iterations EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02019 SCF Done: E(RB3LYP) = -1755.16744570 A.U. after 20 cycles NFock= 20 Conv=0.49D-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= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.12240728D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31114350D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 37786203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1993 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 948 578. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 5 was old state 6 New state 6 was old state 5 New state 10 was old state 11 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 98 NMult 80 NNew 18 Iteration 5 Dimension 112 NMult 98 NNew 14 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3287 1.3627 -2.4654 8.0433 0.1840 2 0.1373 -0.4387 1.1039 1.4299 0.0472 3 -0.2674 0.3371 -1.0458 1.2789 0.0589 4 0.5154 0.0747 -1.5880 2.7928 0.1594 5 -0.0268 0.1346 0.0236 0.0194 0.0012 6 -0.0064 0.3603 0.1596 0.1554 0.0099 7 0.1279 0.0278 -0.4775 0.2451 0.0169 8 0.0615 -0.0678 -0.0199 0.0088 0.0006 9 -0.1797 -0.0628 0.5202 0.3068 0.0234 10 -0.2798 -0.0480 0.5529 0.3863 0.0301 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0113 -0.0470 0.0848 0.0095 0.1851 2 -0.0070 0.0218 -0.0544 0.0035 0.0469 3 0.0183 -0.0233 0.0722 0.0061 0.0588 4 -0.0442 -0.0065 0.1357 0.0204 0.1590 5 0.0022 -0.0125 -0.0020 0.0002 0.0012 6 0.0007 -0.0346 -0.0154 0.0014 0.0100 7 -0.0132 -0.0030 0.0495 0.0026 0.0169 8 -0.0066 0.0074 0.0022 0.0001 0.0006 9 0.0203 0.0072 -0.0598 0.0040 0.0235 10 0.0335 0.0056 -0.0644 0.0053 0.0303 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.6915 -0.4543 -0.3743 2 -0.8507 0.1728 0.2342 3 1.4786 -0.2378 -0.3374 4 1.7411 -1.1915 0.5269 5 0.4571 -0.0055 -0.0284 6 0.4865 0.0841 -0.1099 7 0.7864 -0.3720 0.1710 8 0.0073 -0.0992 0.1773 9 -1.0480 0.3944 0.1656 10 -0.9388 0.7233 -0.8757 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0792 -1.5171 2.1012 0.0364 0.2913 0.8504 2 -0.0511 0.6546 -1.3219 -0.0150 -0.1708 -0.6066 3 0.1321 -0.6662 1.8673 0.2242 0.2617 0.8297 4 -0.4326 -0.0856 4.3778 -0.6619 -0.1454 1.9101 5 -0.1058 -0.3651 -0.8694 0.0461 0.2217 -0.3059 6 -0.0217 -0.8051 -0.7594 -0.1203 0.0598 -0.8335 7 -0.1048 -0.0858 1.8422 -0.1912 -0.0851 0.6298 8 -0.0662 0.2166 -0.0072 -0.0492 0.0036 0.0643 9 0.3172 0.1910 -1.3350 0.2479 -0.1509 -0.7260 10 0.4278 0.1314 -1.3861 0.4900 -0.0090 -0.7419 <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 66.0994 -61.6384 177.2554 60.5721 87.11 2 -31.6438 -23.5541 12.5625 -14.2118 93.23 3 17.7246 8.7150 57.9589 28.1328 86.06 4 -47.4146 0.4217 66.8830 6.6300 89.56 5 10.7845 1.8536 -3.9219 2.9054 78.89 6 9.9913 -1.5317 -14.8356 -2.1254 92.58 7 -0.4775 -2.7556 -2.3867 -1.8733 91.04 8 -1.5668 0.0689 -1.0862 -0.8614 101.19 9 -64.1555 -95.8531 -14.7222 -58.2436 113.17 10 87.6198 95.7470 -7.8988 58.4893 74.34 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) 1 393.1876 437.7572 -652.5768 59.4560 2 82.5979 53.5914 -182.7935 -15.5347 3 279.6435 56.6924 -249.5238 28.9374 4 -634.5913 62.9789 591.7272 6.7050 5 8.6747 0.5214 0.4746 3.2236 6 2.1896 -21.4341 12.3999 -2.2815 7 -71.1572 7.3142 57.7326 -2.0368 8 -0.3197 -4.7588 2.4915 -0.8623 9 -133.2071 17.5008 -60.9262 -58.8775 10 -185.7315 24.5379 342.3765 60.3943 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0037 -0.0641 -0.2090 0.2768 0.1846 2 -0.0010 -0.0096 -0.0600 0.0706 0.0470 3 -0.0049 -0.0078 -0.0755 0.0883 0.0588 4 -0.0228 -0.0005 -0.2155 0.2388 0.1592 5 -0.0001 -0.0017 -0.0000 0.0018 0.0012 6 -0.0000 -0.0125 -0.0025 0.0149 0.0099 7 -0.0017 -0.0001 -0.0236 0.0254 0.0169 8 -0.0004 -0.0005 -0.0000 0.0010 0.0006 9 -0.0036 -0.0005 -0.0311 0.0352 0.0235 10 -0.0094 -0.0003 -0.0356 0.0452 0.0302 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9340 eV 1327.47 nm f=0.1840 =0.000 107 ->109 0.14465 108 ->109 0.80581 108 <-109 -0.42101 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.13312236 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 1.3479 eV 919.82 nm f=0.0472 =0.000 107 ->109 0.68969 108 ->109 -0.16806 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8791 eV 659.81 nm f=0.0589 =0.000 105 ->109 -0.18457 106 ->109 0.67492 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3293 eV 532.29 nm f=0.1594 =0.000 104 ->109 0.15905 105 ->109 0.64831 106 ->109 0.15999 108 ->110 -0.15702 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.5118 eV 493.60 nm f=0.0012 =0.000 104 ->109 0.66119 108 ->110 0.21581 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6010 eV 476.69 nm f=0.0099 =0.000 104 ->109 -0.18008 105 ->109 0.18116 108 ->110 0.65111 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.8212 eV 439.47 nm f=0.0169 =0.000 103 ->109 0.70498 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.9834 eV 415.58 nm f=0.0006 =0.000 102 ->109 0.70601 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1181 eV 397.63 nm f=0.0234 =0.000 100 ->109 0.51912 101 ->109 0.47558 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.1762 eV 390.36 nm f=0.0301 =0.000 100 ->109 -0.47071 101 ->109 0.51575 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93586 -24.69810 -24.69114 -19.17401 -14.41533 Alpha occ. eigenvalues -- -14.36185 -14.35135 -14.33478 -14.31990 -10.29781 Alpha occ. eigenvalues -- -10.28459 -10.26745 -10.26627 -10.26163 -10.25967 Alpha occ. eigenvalues -- -10.24958 -10.24948 -10.24588 -10.24192 -10.23498 Alpha occ. eigenvalues -- -10.23009 -10.22902 -10.22054 -10.21739 -10.21623 Alpha occ. eigenvalues -- -10.21416 -10.20876 -10.19578 -10.18769 -10.16672 Alpha occ. eigenvalues -- -8.01986 -5.98232 -5.97873 -5.97693 -1.23515 Alpha occ. eigenvalues -- -1.22349 -1.09462 -1.08168 -1.01261 -0.93238 Alpha occ. eigenvalues -- -0.92258 -0.90142 -0.88083 -0.86175 -0.85030 Alpha occ. eigenvalues -- -0.84928 -0.82049 -0.78852 -0.78710 -0.75988 Alpha occ. eigenvalues -- -0.75185 -0.73392 -0.68599 -0.67671 -0.64897 Alpha occ. eigenvalues -- -0.64504 -0.63072 -0.62447 -0.61807 -0.60763 Alpha occ. eigenvalues -- -0.59410 -0.58347 -0.56455 -0.56030 -0.54763 Alpha occ. eigenvalues -- -0.54133 -0.53024 -0.51953 -0.51250 -0.50662 Alpha occ. eigenvalues -- -0.49522 -0.48408 -0.47998 -0.47568 -0.47257 Alpha occ. eigenvalues -- -0.46621 -0.45998 -0.45807 -0.44968 -0.44823 Alpha occ. eigenvalues -- -0.44050 -0.43871 -0.43435 -0.42908 -0.42477 Alpha occ. eigenvalues -- -0.42233 -0.40487 -0.40143 -0.39367 -0.38953 Alpha occ. eigenvalues -- -0.38787 -0.37979 -0.37636 -0.36252 -0.35668 Alpha occ. eigenvalues -- -0.34884 -0.33957 -0.33704 -0.32993 -0.32528 Alpha occ. eigenvalues -- -0.30730 -0.29978 -0.29442 -0.28328 -0.27396 Alpha occ. eigenvalues -- -0.26841 -0.24898 -0.20350 Alpha virt. eigenvalues -- -0.17239 -0.09550 -0.05085 -0.03806 -0.02601 Alpha virt. eigenvalues -- -0.02349 -0.01921 -0.01740 -0.00972 -0.00655 Alpha virt. eigenvalues -- -0.00028 0.00146 0.00565 0.00795 0.01065 Alpha virt. eigenvalues -- 0.01207 0.01906 0.02118 0.02330 0.02747 Alpha virt. eigenvalues -- 0.02897 0.03202 0.03529 0.03903 0.04284 Alpha virt. eigenvalues -- 0.04382 0.04821 0.05146 0.05611 0.05823 Alpha virt. eigenvalues -- 0.06089 0.06384 0.06508 0.06754 0.07169 Alpha virt. eigenvalues -- 0.07308 0.07587 0.07988 0.08174 0.08376 Alpha virt. eigenvalues -- 0.08584 0.08942 0.09445 0.09547 0.09847 Alpha virt. eigenvalues -- 0.10008 0.10184 0.10433 0.10511 0.10866 Alpha virt. eigenvalues -- 0.11117 0.11545 0.11762 0.11859 0.11955 Alpha virt. eigenvalues -- 0.12121 0.12279 0.12437 0.12717 0.12733 Alpha virt. eigenvalues -- 0.12836 0.13025 0.13294 0.13540 0.13754 Alpha virt. eigenvalues -- 0.13833 0.13929 0.14342 0.14640 0.14798 Alpha virt. eigenvalues -- 0.14952 0.15128 0.15226 0.15568 0.15837 Alpha virt. eigenvalues -- 0.16054 0.16300 0.16670 0.17006 0.17317 Alpha virt. eigenvalues -- 0.17360 0.17897 0.17957 0.18154 0.18333 Alpha virt. eigenvalues -- 0.18398 0.18770 0.18944 0.19320 0.19388 Alpha virt. eigenvalues -- 0.19823 0.19960 0.20116 0.20384 0.20624 Alpha virt. eigenvalues -- 0.20800 0.21292 0.21494 0.21678 0.21946 Alpha virt. eigenvalues -- 0.22323 0.22463 0.22678 0.22848 0.23091 Alpha virt. eigenvalues -- 0.23346 0.23670 0.23743 0.23875 0.24287 Alpha virt. eigenvalues -- 0.24524 0.24640 0.24788 0.25079 0.25261 Alpha virt. eigenvalues -- 0.25385 0.25636 0.25992 0.26169 0.26256 Alpha virt. eigenvalues -- 0.26414 0.26669 0.26852 0.27264 0.27536 Alpha virt. eigenvalues -- 0.27667 0.27792 0.28252 0.28283 0.28589 Alpha virt. eigenvalues -- 0.28877 0.29119 0.29417 0.29648 0.29889 Alpha virt. eigenvalues -- 0.29987 0.30294 0.30417 0.30793 0.31088 Alpha virt. eigenvalues -- 0.31581 0.31824 0.32035 0.32120 0.32826 Alpha virt. eigenvalues -- 0.33067 0.33257 0.33630 0.33901 0.34264 Alpha virt. eigenvalues -- 0.34589 0.34973 0.35181 0.35300 0.35576 Alpha virt. eigenvalues -- 0.35893 0.36212 0.36589 0.36763 0.37024 Alpha virt. eigenvalues -- 0.37399 0.37692 0.38028 0.38302 0.38886 Alpha virt. eigenvalues -- 0.39245 0.39753 0.39982 0.40240 0.40309 Alpha virt. eigenvalues -- 0.40576 0.41296 0.41656 0.41950 0.42213 Alpha virt. eigenvalues -- 0.42452 0.43151 0.43321 0.43383 0.43855 Alpha virt. eigenvalues -- 0.44055 0.44462 0.44849 0.45187 0.45767 Alpha virt. eigenvalues -- 0.45811 0.46160 0.46377 0.46968 0.47411 Alpha virt. eigenvalues -- 0.47674 0.47814 0.48018 0.48740 0.49605 Alpha virt. eigenvalues -- 0.49648 0.49770 0.50134 0.50714 0.51148 Alpha virt. eigenvalues -- 0.51342 0.51620 0.52204 0.52466 0.52849 Alpha virt. eigenvalues -- 0.53164 0.53616 0.54191 0.54321 0.55129 Alpha virt. eigenvalues -- 0.55419 0.55439 0.56448 0.56769 0.56951 Alpha virt. eigenvalues -- 0.57047 0.57202 0.57463 0.57596 0.58281 Alpha virt. eigenvalues -- 0.58414 0.58921 0.59136 0.59604 0.59942 Alpha virt. eigenvalues -- 0.60605 0.60877 0.61033 0.61381 0.61575 Alpha virt. eigenvalues -- 0.62092 0.62777 0.63170 0.63371 0.63814 Alpha virt. eigenvalues -- 0.64096 0.64540 0.64764 0.65278 0.65677 Alpha virt. eigenvalues -- 0.65810 0.66312 0.66690 0.66978 0.67069 Alpha virt. eigenvalues -- 0.67620 0.68056 0.68186 0.68435 0.68852 Alpha virt. eigenvalues -- 0.69238 0.69586 0.69746 0.69983 0.70470 Alpha virt. eigenvalues -- 0.71354 0.71492 0.71928 0.72216 0.72344 Alpha virt. eigenvalues -- 0.72690 0.72911 0.73437 0.73822 0.74224 Alpha virt. eigenvalues -- 0.74432 0.74509 0.74736 0.75175 0.75532 Alpha virt. eigenvalues -- 0.75822 0.75983 0.76417 0.76563 0.77192 Alpha virt. eigenvalues -- 0.77295 0.77818 0.78061 0.78422 0.78764 Alpha virt. eigenvalues -- 0.79121 0.79580 0.79772 0.80215 0.80681 Alpha virt. eigenvalues -- 0.80854 0.81633 0.82002 0.82350 0.82589 Alpha virt. eigenvalues -- 0.83028 0.83300 0.83687 0.84148 0.84634 Alpha virt. eigenvalues -- 0.85040 0.85671 0.86021 0.86234 0.86634 Alpha virt. eigenvalues -- 0.86831 0.87212 0.87591 0.87964 0.88185 Alpha virt. eigenvalues -- 0.88553 0.88868 0.89082 0.89370 0.89540 Alpha virt. eigenvalues -- 0.89915 0.90023 0.90341 0.90883 0.90968 Alpha virt. eigenvalues -- 0.91850 0.92017 0.92660 0.92821 0.93093 Alpha virt. eigenvalues -- 0.93400 0.93980 0.94081 0.94595 0.94903 Alpha virt. eigenvalues -- 0.95186 0.95388 0.95572 0.96451 0.96920 Alpha virt. eigenvalues -- 0.97527 0.97773 0.98579 0.99017 0.99406 Alpha virt. eigenvalues -- 0.99629 0.99705 1.00313 1.00915 1.01261 Alpha virt. eigenvalues -- 1.01960 1.02456 1.03484 1.03778 1.03951 Alpha virt. eigenvalues -- 1.04361 1.04717 1.05252 1.05447 1.05875 Alpha virt. eigenvalues -- 1.07258 1.07672 1.07996 1.08614 1.08757 Alpha virt. eigenvalues -- 1.09355 1.10013 1.10283 1.10691 1.11129 Alpha virt. eigenvalues -- 1.11703 1.12041 1.12175 1.13411 1.14234 Alpha virt. eigenvalues -- 1.14686 1.15673 1.16013 1.16702 1.17348 Alpha virt. eigenvalues -- 1.17892 1.18340 1.18591 1.19937 1.20032 Alpha virt. eigenvalues -- 1.20683 1.20892 1.21862 1.22463 1.22815 Alpha virt. eigenvalues -- 1.23247 1.23941 1.24613 1.24693 1.25856 Alpha virt. eigenvalues -- 1.26471 1.26754 1.27015 1.28350 1.28572 Alpha virt. eigenvalues -- 1.29143 1.29480 1.30676 1.30879 1.30979 Alpha virt. eigenvalues -- 1.31218 1.31746 1.32075 1.33678 1.34234 Alpha virt. eigenvalues -- 1.35193 1.35359 1.35608 1.37914 1.38729 Alpha virt. eigenvalues -- 1.39113 1.39545 1.40013 1.40497 1.41131 Alpha virt. eigenvalues -- 1.41422 1.42127 1.42514 1.42627 1.43803 Alpha virt. eigenvalues -- 1.44009 1.44167 1.44761 1.45240 1.46568 Alpha virt. eigenvalues -- 1.47162 1.47742 1.48462 1.48715 1.49340 Alpha virt. eigenvalues -- 1.50202 1.50760 1.51193 1.51710 1.52627 Alpha virt. eigenvalues -- 1.53215 1.53878 1.54088 1.54209 1.55284 Alpha virt. eigenvalues -- 1.55878 1.56607 1.57642 1.58344 1.60022 Alpha virt. eigenvalues -- 1.60998 1.61503 1.62212 1.62746 1.63001 Alpha virt. eigenvalues -- 1.65361 1.66203 1.66815 1.67938 1.68381 Alpha virt. eigenvalues -- 1.68930 1.69367 1.70061 1.71702 1.71787 Alpha virt. eigenvalues -- 1.72928 1.73289 1.73708 1.75391 1.75767 Alpha virt. eigenvalues -- 1.76704 1.77773 1.78635 1.79377 1.79547 Alpha virt. eigenvalues -- 1.80149 1.81350 1.83121 1.83563 1.84684 Alpha virt. eigenvalues -- 1.85324 1.85762 1.85939 1.87280 1.87830 Alpha virt. eigenvalues -- 1.89486 1.89898 1.93977 1.94478 1.95187 Alpha virt. eigenvalues -- 1.95960 1.96332 1.96847 1.98588 1.98871 Alpha virt. eigenvalues -- 2.00006 2.01366 2.02135 2.02870 2.03207 Alpha virt. eigenvalues -- 2.03412 2.04490 2.04892 2.05850 2.06560 Alpha virt. eigenvalues -- 2.07134 2.08678 2.09185 2.10767 2.11446 Alpha virt. eigenvalues -- 2.11726 2.13319 2.13783 2.14303 2.15555 Alpha virt. eigenvalues -- 2.17688 2.19027 2.21877 2.22230 2.22896 Alpha virt. eigenvalues -- 2.24047 2.25297 2.27374 2.28010 2.28676 Alpha virt. eigenvalues -- 2.29154 2.30897 2.31715 2.34499 2.35330 Alpha virt. eigenvalues -- 2.36769 2.38524 2.39910 2.42053 2.42790 Alpha virt. eigenvalues -- 2.43449 2.44367 2.45161 2.45844 2.48142 Alpha virt. eigenvalues -- 2.49460 2.51347 2.51549 2.53128 2.53761 Alpha virt. eigenvalues -- 2.54471 2.56430 2.58121 2.59097 2.60995 Alpha virt. eigenvalues -- 2.62553 2.63086 2.64083 2.66104 2.68500 Alpha virt. eigenvalues -- 2.70488 2.71010 2.72136 2.72788 2.75435 Alpha virt. eigenvalues -- 2.76874 2.78179 2.78850 2.80071 2.80864 Alpha virt. eigenvalues -- 2.82245 2.83454 2.84345 2.85483 2.87091 Alpha virt. eigenvalues -- 2.87834 2.88115 2.88421 2.88958 2.89407 Alpha virt. eigenvalues -- 2.90128 2.91867 2.92532 2.93025 2.93317 Alpha virt. eigenvalues -- 2.94986 2.95610 2.95965 2.97228 2.98059 Alpha virt. eigenvalues -- 2.99509 3.00844 3.02245 3.02915 3.05049 Alpha virt. eigenvalues -- 3.05295 3.05728 3.06945 3.10543 3.10869 Alpha virt. eigenvalues -- 3.11774 3.12068 3.12197 3.12941 3.13605 Alpha virt. eigenvalues -- 3.14323 3.14774 3.15155 3.18598 3.19224 Alpha virt. eigenvalues -- 3.20718 3.21281 3.21866 3.23294 3.23578 Alpha virt. eigenvalues -- 3.23874 3.25275 3.26110 3.26834 3.27634 Alpha virt. eigenvalues -- 3.28133 3.30440 3.30926 3.31249 3.31759 Alpha virt. eigenvalues -- 3.32413 3.33723 3.34307 3.34993 3.36486 Alpha virt. eigenvalues -- 3.37746 3.37873 3.38731 3.38916 3.39599 Alpha virt. eigenvalues -- 3.39832 3.40497 3.40714 3.41052 3.41319 Alpha virt. eigenvalues -- 3.42221 3.42593 3.43221 3.43555 3.44636 Alpha virt. eigenvalues -- 3.45131 3.45399 3.45864 3.46522 3.46768 Alpha virt. eigenvalues -- 3.47386 3.47990 3.48925 3.50667 3.51224 Alpha virt. eigenvalues -- 3.51699 3.51886 3.52834 3.53310 3.53784 Alpha virt. eigenvalues -- 3.54537 3.54756 3.55737 3.56858 3.57639 Alpha virt. eigenvalues -- 3.58198 3.58513 3.58755 3.59529 3.59994 Alpha virt. eigenvalues -- 3.60138 3.61218 3.61867 3.62363 3.62988 Alpha virt. eigenvalues -- 3.63238 3.63620 3.64194 3.64659 3.65123 Alpha virt. eigenvalues -- 3.65664 3.66752 3.67342 3.68804 3.69320 Alpha virt. eigenvalues -- 3.69725 3.70413 3.70905 3.71864 3.73219 Alpha virt. eigenvalues -- 3.73868 3.74729 3.75409 3.75623 3.76427 Alpha virt. eigenvalues -- 3.77329 3.79624 3.80581 3.81129 3.81774 Alpha virt. eigenvalues -- 3.82124 3.83305 3.84639 3.85395 3.86550 Alpha virt. eigenvalues -- 3.86676 3.87318 3.89501 3.90121 3.90940 Alpha virt. eigenvalues -- 3.91693 3.92743 3.93571 3.95793 3.96752 Alpha virt. eigenvalues -- 3.97634 3.97995 3.98731 3.99583 3.99809 Alpha virt. eigenvalues -- 4.00575 4.00922 4.02439 4.04969 4.05234 Alpha virt. eigenvalues -- 4.05281 4.05545 4.06559 4.07563 4.10228 Alpha virt. eigenvalues -- 4.10629 4.11507 4.12206 4.12831 4.13921 Alpha virt. eigenvalues -- 4.16216 4.18675 4.19285 4.22115 4.23919 Alpha virt. eigenvalues -- 4.26717 4.29724 4.39130 4.39516 4.43300 Alpha virt. eigenvalues -- 4.47740 4.49592 4.51400 4.53884 4.60597 Alpha virt. eigenvalues -- 4.61231 4.63364 4.65195 4.71651 4.75491 Alpha virt. eigenvalues -- 4.76519 4.78809 4.80191 4.80631 4.83866 Alpha virt. eigenvalues -- 4.84398 4.94280 4.96770 4.97747 4.98390 Alpha virt. eigenvalues -- 5.00712 5.01837 5.04148 5.05642 5.09642 Alpha virt. eigenvalues -- 5.10378 5.11033 5.11647 5.15261 5.15589 Alpha virt. eigenvalues -- 5.17359 5.21084 5.24338 5.25614 5.26225 Alpha virt. eigenvalues -- 5.30493 5.30981 5.34831 5.38982 5.45344 Alpha virt. eigenvalues -- 5.51518 5.53427 5.56391 5.58752 5.62198 Alpha virt. eigenvalues -- 5.73136 5.76239 5.85650 5.92766 6.35986 Alpha virt. eigenvalues -- 6.45502 6.49597 6.59339 6.75329 6.79746 Alpha virt. eigenvalues -- 6.93399 7.01126 7.11585 7.18782 7.41195 Alpha virt. eigenvalues -- 8.15343 8.23657 8.25029 8.26492 8.29547 Alpha virt. eigenvalues -- 8.31769 8.32895 8.33357 8.34296 8.37518 Alpha virt. eigenvalues -- 8.38238 8.40849 8.41436 8.42990 8.47731 Alpha virt. eigenvalues -- 8.49634 8.50156 8.51893 8.51994 8.54691 Alpha virt. eigenvalues -- 8.55001 8.55233 8.57535 8.63906 8.65114 Alpha virt. eigenvalues -- 8.67099 8.68134 8.69856 8.73011 8.73533 Alpha virt. eigenvalues -- 8.74290 8.74619 8.75521 8.76094 8.78658 Alpha virt. eigenvalues -- 8.82731 8.83755 8.86967 8.91323 8.95920 Alpha virt. eigenvalues -- 9.07950 9.14515 9.18646 9.20647 9.25192 Alpha virt. eigenvalues -- 9.27699 9.49374 9.56658 9.74233 9.76916 Alpha virt. eigenvalues -- 17.28027 17.69657 17.80023 23.67618 23.68930 Alpha virt. eigenvalues -- 23.81368 23.89109 23.92586 23.95340 24.01402 Alpha virt. eigenvalues -- 24.01899 24.03278 24.03709 24.04325 24.06940 Alpha virt. eigenvalues -- 24.08014 24.09492 24.14666 24.15698 24.17640 Alpha virt. eigenvalues -- 24.18069 24.19205 24.23105 24.24280 35.59924 Alpha virt. eigenvalues -- 35.60511 35.71107 35.72036 35.86226 50.08504 Alpha virt. eigenvalues -- 66.86345 66.90421 189.36764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.298374 -0.000012 -0.002563 -0.037531 -0.019455 0.001006 2 F -0.000012 9.359500 0.000193 0.001030 0.000583 0.000276 3 F -0.002563 0.000193 9.262877 -0.005239 0.000106 0.000039 4 O -0.037531 0.001030 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0.006359 0.030478 0.022676 21 C -0.047327 0.004766 0.041970 -0.006268 -0.081885 0.025959 22 C 0.146452 -0.000060 0.088944 -0.248426 0.009114 0.014219 23 C -2.348540 -0.000049 0.000705 0.078540 0.033901 -0.000214 24 C 1.534798 -0.000029 -0.000780 -0.085046 0.061664 0.000659 25 C 0.320784 -0.000001 -0.000865 -0.005144 0.001091 0.000009 26 C -0.340479 -0.000000 0.000001 -0.001276 0.002926 -0.000001 27 C -0.109630 0.000000 -0.000000 -0.000007 -0.000207 -0.000000 28 C -0.022288 -0.000000 -0.000005 -0.000055 0.000073 0.000000 29 C 0.012969 0.000000 0.000024 0.000283 0.000351 -0.000000 30 C 0.273937 0.000000 0.000407 -0.001156 -0.001083 0.000006 31 C -0.009005 -0.000000 -0.000000 0.000000 0.000008 0.000000 32 H 0.000094 0.000011 0.000255 -0.000330 -0.000483 -0.017856 33 H -0.001965 -0.000006 0.000100 -0.000588 -0.004595 -0.002681 34 H 0.028058 -0.021289 -0.003118 0.005243 -0.022368 -0.000570 35 H -0.000098 -0.010090 -0.002128 -0.000331 0.000268 -0.000012 36 H 0.046439 -0.000305 0.030211 0.014396 0.004121 -0.000693 37 H -0.206762 -0.000000 -0.000010 0.003019 0.002277 -0.000002 38 H 0.004233 -0.000000 0.000004 -0.000269 -0.000229 0.000000 39 H 0.000090 0.000000 -0.000000 0.000004 0.000009 -0.000000 40 H -0.000487 0.000000 0.000003 0.000003 0.000003 -0.000000 41 H 0.011895 0.000001 -0.000011 -0.000253 -0.000438 0.000003 42 H 0.009415 0.000080 -0.017042 0.006925 -0.003142 0.004393 43 H -0.019702 -0.000101 0.003407 0.002065 -0.005535 -0.001708 7 8 9 10 11 12 1 S 0.002498 0.011896 -0.061731 0.000026 -0.000314 -0.008547 2 F -0.000236 0.000347 -0.000010 0.000000 -0.001832 -0.001058 3 F -0.010143 -0.005188 -0.002304 0.000000 0.000844 -0.000694 4 O 0.001720 0.015392 0.007495 0.000000 0.002090 -0.004814 5 H 0.003936 -0.033263 0.006028 -0.000000 -0.003323 0.027174 6 N -0.016300 0.037301 -0.000020 -0.000000 0.247307 0.213368 7 N 7.048222 0.097608 0.000164 -0.000000 0.296862 -0.131277 8 N 0.097608 6.513886 -0.001510 -0.000000 -0.108901 0.400502 9 N 0.000164 -0.001510 7.243471 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0.096247 -0.452509 0.287377 -0.406536 25 C 6.801319 0.805749 -0.999545 -0.267915 -0.367446 0.424626 26 C 0.805749 8.120671 0.039958 0.669775 -1.083408 0.153145 27 C -0.999545 0.039958 7.694390 0.003480 -0.797732 -0.445624 28 C -0.267915 0.669775 0.003480 7.946098 -0.177539 0.711739 29 C -0.367446 -1.083408 -0.797732 -0.177539 8.322424 -1.171746 30 C 0.424626 0.153145 -0.445624 0.711739 -1.171746 7.537602 31 C -0.875108 -0.535119 0.629321 -3.395667 -0.159311 -0.072968 32 H 0.000005 0.000002 0.000000 0.000000 -0.000000 -0.000004 33 H -0.000243 -0.000066 -0.000008 -0.000004 0.000012 -0.000054 34 H 0.000249 -0.000494 -0.000054 0.000017 -0.000030 0.000756 35 H -0.000030 -0.000011 -0.000001 -0.000000 0.000007 0.000010 36 H 0.041798 0.017584 0.003276 0.003224 -0.024586 -0.003144 37 H -0.040486 -0.049138 -0.032586 -0.006647 0.038454 -0.033567 38 H -0.121097 0.581913 0.078669 0.075986 -0.105308 0.065188 39 H 0.055481 -0.041708 0.385718 -0.061256 0.052935 -0.039171 40 H 0.023559 -0.011006 0.027035 -0.040914 0.442415 -0.083212 41 H -0.074829 0.010812 -0.015758 0.020126 -0.003935 0.476220 42 H -0.001403 -0.000106 -0.000243 0.000059 0.000320 0.001848 43 H 0.001179 0.003083 0.000597 -0.000060 -0.000508 -0.004272 31 32 33 34 35 36 1 S -0.009005 0.000094 -0.001965 0.028058 -0.000098 0.046439 2 F -0.000000 0.000011 -0.000006 -0.021289 -0.010090 -0.000305 3 F -0.000000 0.000255 0.000100 -0.003118 -0.002128 0.030211 4 O 0.000000 -0.000330 -0.000588 0.005243 -0.000331 0.014396 5 H 0.000008 -0.000483 -0.004595 -0.022368 0.000268 0.004121 6 N 0.000000 -0.017856 -0.002681 -0.000570 -0.000012 -0.000693 7 N 0.000000 -0.046208 -0.008736 0.000961 -0.000479 -0.008714 8 N -0.000000 0.024288 -0.015759 0.019312 -0.000444 -0.007969 9 N -0.002097 -0.000011 0.000165 -0.000973 0.000022 -0.053673 10 N -0.187371 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.398859 -0.010985 0.001034 0.000394 0.000006 12 C 0.000000 -0.014931 0.390029 -0.006225 0.000079 0.003872 13 C 0.000037 0.033116 0.063930 -0.089209 -0.000711 0.187085 14 C -0.000224 -0.013122 -0.001743 -0.114893 0.007131 -0.242948 15 C -0.000080 0.004551 -0.028994 -0.098298 -0.003976 -0.089457 16 C 0.000028 -0.006468 0.006377 0.440773 -0.006425 -0.011916 17 C 0.000002 0.005454 0.014813 -0.062582 -0.129309 0.020713 18 C 0.000000 -0.002235 0.000022 -0.032680 0.442973 0.014117 19 C -0.000013 -0.002194 -0.005727 0.055389 -0.044825 0.051397 20 C 0.000001 -0.007772 -0.013323 0.075817 0.035079 0.079464 21 C -0.000175 0.001028 -0.004929 0.065557 -0.001437 0.155685 22 C 0.003830 0.000362 0.003752 0.031446 -0.000605 -0.056239 23 C 0.000272 0.000035 0.000737 -0.010543 -0.000003 -0.041539 24 C 0.078569 0.000089 -0.001555 0.001773 -0.000221 -0.016618 25 C -0.875108 0.000005 -0.000243 0.000249 -0.000030 0.041798 26 C -0.535119 0.000002 -0.000066 -0.000494 -0.000011 0.017584 27 C 0.629321 0.000000 -0.000008 -0.000054 -0.000001 0.003276 28 C -3.395667 0.000000 -0.000004 0.000017 -0.000000 0.003224 29 C -0.159311 -0.000000 0.000012 -0.000030 0.000007 -0.024586 30 C -0.072968 -0.000004 -0.000054 0.000756 0.000010 -0.003144 31 C 11.298460 -0.000000 -0.000000 0.000000 0.000000 0.000132 32 H -0.000000 0.621551 0.003014 0.000024 -0.000158 0.000309 33 H -0.000000 0.003014 0.604171 -0.001513 -0.000004 -0.000187 34 H 0.000000 0.000024 -0.001513 0.722450 0.001765 -0.003292 35 H 0.000000 -0.000158 -0.000004 0.001765 0.657060 -0.000166 36 H 0.000132 0.000309 -0.000187 -0.003292 -0.000166 0.876880 37 H 0.002957 -0.000001 0.000229 -0.000432 0.000000 -0.002945 38 H 0.006699 0.000000 -0.000014 0.000009 -0.000000 0.001500 39 H -0.067105 -0.000000 0.000000 -0.000000 0.000000 -0.000095 40 H -0.047122 0.000000 0.000000 -0.000003 0.000000 0.000236 41 H 0.004815 -0.000001 -0.000026 0.000187 -0.000003 -0.009240 42 H 0.000010 -0.001264 0.008008 0.004864 -0.000071 -0.040509 43 H -0.000001 0.000945 -0.009974 -0.005710 0.000002 0.003760 37 38 39 40 41 42 1 S -0.206762 0.004233 0.000090 -0.000487 0.011895 0.009415 2 F -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000080 3 F -0.000010 0.000004 -0.000000 0.000003 -0.000011 -0.017042 4 O 0.003019 -0.000269 0.000004 0.000003 -0.000253 0.006925 5 H 0.002277 -0.000229 0.000009 0.000003 -0.000438 -0.003142 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.004393 7 N 0.000032 -0.000003 0.000000 -0.000000 0.000052 0.022074 8 N 0.000074 -0.000008 -0.000000 -0.000001 0.000093 0.014743 9 N 0.008027 0.005289 -0.000476 0.000424 -0.023306 0.001292 10 N -0.000003 0.000114 -0.001607 -0.001279 -0.000100 -0.000000 11 C -0.000017 0.000001 -0.000000 0.000000 0.000004 0.005047 12 C -0.000021 -0.000017 0.000000 0.000001 -0.000082 -0.023808 13 C -0.002519 0.000927 -0.000022 0.000083 -0.004045 0.087383 14 C 0.033021 -0.012069 0.000532 0.001245 -0.022825 -0.109678 15 C 0.002659 -0.000705 0.000023 0.000278 -0.008069 -0.231369 16 C 0.002242 -0.000388 0.000011 0.000015 0.000207 0.014223 17 C 0.000342 -0.000086 0.000003 0.000018 -0.000483 -0.004891 18 C 0.000103 0.000000 -0.000001 -0.000011 0.000066 0.015025 19 C 0.000004 -0.000044 0.000002 -0.000050 0.001483 -0.019537 20 C -0.000042 0.000136 -0.000014 -0.000279 0.005797 0.130459 21 C 0.013605 -0.002659 0.000418 0.002400 -0.023832 0.206900 22 C 0.097575 -0.101767 0.009487 0.004001 0.034635 0.147973 23 C 0.659451 -0.136386 0.019832 0.007195 -0.029570 -0.004254 24 C -0.281411 0.035550 0.012934 0.006781 0.000713 0.023354 25 C -0.040486 -0.121097 0.055481 0.023559 -0.074829 -0.001403 26 C -0.049138 0.581913 -0.041708 -0.011006 0.010812 -0.000106 27 C -0.032586 0.078669 0.385718 0.027035 -0.015758 -0.000243 28 C -0.006647 0.075986 -0.061256 -0.040914 0.020126 0.000059 29 C 0.038454 -0.105308 0.052935 0.442415 -0.003935 0.000320 30 C -0.033567 0.065188 -0.039171 -0.083212 0.476220 0.001848 31 C 0.002957 0.006699 -0.067105 -0.047122 0.004815 0.000010 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000001 -0.001264 33 H 0.000229 -0.000014 0.000000 0.000000 -0.000026 0.008008 34 H -0.000432 0.000009 -0.000000 -0.000003 0.000187 0.004864 35 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 -0.000071 36 H -0.002945 0.001500 -0.000095 0.000236 -0.009240 -0.040509 37 H 0.798260 -0.053823 0.003567 0.000112 -0.003540 -0.000029 38 H -0.053823 0.712571 -0.019265 0.000900 0.000534 0.000015 39 H 0.003567 -0.019265 0.613794 -0.000033 0.000931 -0.000001 40 H 0.000112 0.000900 -0.000033 0.607842 -0.017007 -0.000012 41 H -0.003540 0.000534 0.000931 -0.017007 0.668293 0.000487 42 H -0.000029 0.000015 -0.000001 -0.000012 0.000487 0.742093 43 H 0.000327 0.000089 -0.000004 0.000011 -0.000370 -0.066923 43 1 S -0.019702 2 F -0.000101 3 F 0.003407 4 O 0.002065 5 H -0.005535 6 N -0.001708 7 N 0.008864 8 N -0.057947 9 N -0.003257 10 N 0.000000 11 C -0.009402 12 C 0.003095 13 C 0.536181 14 C 0.015921 15 C 0.040890 16 C -0.016922 17 C 0.003771 18 C -0.005971 19 C 0.001176 20 C -0.057386 21 C -0.037331 22 C -0.063976 23 C 0.025370 24 C -0.013007 25 C 0.001179 26 C 0.003083 27 C 0.000597 28 C -0.000060 29 C -0.000508 30 C -0.004272 31 C -0.000001 32 H 0.000945 33 H -0.009974 34 H -0.005710 35 H 0.000002 36 H 0.003760 37 H 0.000327 38 H 0.000089 39 H -0.000004 40 H 0.000011 41 H -0.000370 42 H -0.066923 43 H 0.639378 Mulliken charges: 1 1 S -0.545442 2 F -0.333574 3 F -0.308272 4 O -0.463200 5 H 0.306461 6 N -0.455684 7 N -0.330105 8 N 0.170790 9 N -0.233948 10 N -0.268604 11 C 0.296360 12 C 0.329091 13 C -0.233577 14 C 1.138712 15 C 1.198433 16 C -0.123141 17 C -0.244660 18 C 0.273637 19 C -0.534757 20 C -0.584150 21 C -0.361015 22 C 0.654462 23 C 0.811521 24 C -0.424902 25 C 0.648889 26 C -0.361710 27 C -0.377388 28 C 0.864926 29 C -0.300601 30 C -0.056432 31 C -0.673774 32 H 0.019043 33 H 0.018318 34 H 0.018592 35 H 0.056749 36 H 0.058032 37 H 0.047643 38 H -0.016190 39 H 0.074988 40 H 0.076857 41 H 0.000371 42 H 0.077292 43 H 0.089955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.545442 2 F -0.333574 3 F -0.308272 4 O -0.156740 6 N -0.455684 7 N -0.330105 8 N 0.170790 9 N -0.233948 10 N -0.268604 11 C 0.315404 12 C 0.347409 13 C -0.066330 14 C 1.138712 15 C 1.198433 16 C -0.104549 17 C -0.244660 18 C 0.330387 19 C -0.534757 20 C -0.584150 21 C -0.302983 22 C 0.654462 23 C 0.859165 24 C -0.424902 25 C 0.648889 26 C -0.377900 27 C -0.302400 28 C 0.864926 29 C -0.223744 30 C -0.056061 31 C -0.673774 Electronic spatial extent (au): = 102088.4138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5551 Y= -10.5932 Z= 7.9776 Tot= 13.2728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.1700 YY= -343.8761 ZZ= -168.8898 XY= -9.1016 XZ= 41.8558 YZ= -31.0435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.4753 YY= -110.2308 ZZ= 64.7555 XY= -9.1016 XZ= 41.8558 YZ= -31.0435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1188.1944 YYY= -6106.3521 ZZZ= -5120.5027 XYY= -573.7986 XXY= -1441.2231 XXZ= -1175.6618 XZZ= 95.6910 YZZ= -2259.6227 YYZ= -2092.3772 XYZ= 211.1585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8154.9453 YYYY= -87405.7055 ZZZZ= -112198.8035 XXXY= -8585.3223 XXXZ= -5550.0166 YYYX= -11045.1927 YYYZ= -39510.1665 ZZZX= -706.9602 ZZZY= -51934.8695 XXYY= -12859.8262 XXZZ= -12715.0249 YYZZ= -36043.8658 XXYZ= -9238.6839 YYXZ= -985.5703 ZZXY= 189.9288 N-N= 2.787404596090D+03 E-N=-9.687306303033D+03 KE= 1.748996652269D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\29-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_B3LYP _chloroform_UV\\0,1\S,0,2.177624,5.328342,7.730249\F,0,-0.351828,7.442 096,1.383786\F,0,2.912139,10.178842,4.807695\O,0,2.683872,5.922121,5.0 15413\H,0,1.734426,5.731503,4.979356\N,0,5.246112,6.056354,1.648414\N, 0,4.962581,8.134913,2.518943\N,0,4.76085,7.181993,3.47349\N,0,1.86177, 7.714352,8.756435\N,0,-0.06336,9.16512,15.992892\C,0,5.249177,7.407038 ,1.450833\C,0,4.931716,5.954993,2.930078\C,0,4.389701,7.547474,4.82579 4\C,0,2.874743,7.325532,5.118169\C,0,1.984256,8.111852,4.085712\C,0,1. 175501,7.414722,3.177893\C,0,0.427404,8.131803,2.25101\C,0,0.409455,9. 531272,2.235373\C,0,1.239816,10.203237,3.113963\C,0,2.018539,9.507367, 3.998762\C,0,2.520154,7.837871,6.465465\C,0,2.179873,7.114026,7.595821 \C,0,1.752079,5.487048,9.368331\C,0,1.629448,6.833423,9.747027\C,0,1.2 68045,7.313257,11.095294\C,0,1.076534,6.424844,12.16717\C,0,0.734173,6 .896441,13.427721\C,0,0.577354,8.276728,13.638579\C,0,0.768436,9.17422 ,12.573805\C,0,1.11025,8.692439,11.317701\C,0,0.223861,8.767287,14.937 68\H,0,5.474341,7.865378,0.497648\H,0,4.817063,5.044234,3.498565\H,0,1 .152291,6.33318,3.13745\H,0,-0.292568,10.037704,1.574915\H,0,2.521375, 8.914362,6.592579\H,0,1.604456,4.608671,9.980241\H,0,1.196853,5.356326 ,12.028911\H,0,0.589003,6.204101,14.249188\H,0,0.647837,10.239317,12.7 36807\H,0,1.25818,9.3794,10.493294\H,0,4.64174,8.596396,4.961331\H,0,4 .959728,6.938419,5.531212\\Version=ES64L-G16RevA.03\HF=-1755.1674457\R MSD=4.864e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 15 hours 8 minutes 40.6 seconds. Elapsed time: 0 days 3 hours 47 minutes 23.9 seconds. File lengths (MBytes): RWF= 4592 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 12:11:53 2023.