Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_methanol_UV.com Output=isavuconazole_2113413_B3LYP_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27964.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= 27966. 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 4-Apr-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_B3LYP_methanol_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=met hanol) ---------------------------------------------------------------------- 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=3,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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_methanol_UV --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17691 5.33395 7.72972 F -0.35051 7.44851 1.36794 F 2.90243 10.17357 4.80866 O 2.6712 5.9226 5.01429 H 1.72296 5.72671 4.96984 N 5.25629 6.05039 1.66701 N 4.96032 8.13063 2.52799 N 4.75695 7.18064 3.48528 N 1.85378 7.72068 8.75431 N -0.05151 9.15209 15.99918 C 5.25574 7.40008 1.46387 C 4.93518 5.95283 2.94836 C 4.3774 7.54785 4.83549 C 2.85873 7.32554 5.11417 C 1.97744 8.11103 4.07799 C 1.16953 7.41427 3.16908 C 0.42835 8.13669 2.24125 C 0.4212 9.53488 2.22026 C 1.2473 10.22294 3.09897 C 2.01061 9.50626 3.98435 C 2.50295 7.84038 6.46203 C 2.17015 7.11772 7.59227 C 1.76037 5.49257 9.36359 C 1.6304 6.84263 9.74477 C 1.27156 7.31734 11.09502 C 1.08839 6.42443 12.16459 C 0.74824 6.89151 13.42756 C 0.58567 8.27062 13.64128 C 0.76833 9.1728 12.57862 C 1.10796 8.69554 11.32051 C 0.23419 8.75681 14.94243 H 5.48499 7.85574 0.51021 H 4.82179 5.04418 3.52042 H 1.1379 6.33275 3.13299 H -0.26876 10.03703 1.54279 H 2.50233 8.91731 6.58636 H 1.62187 4.61396 9.97763 H 1.21291 5.35698 12.02393 H 0.60945 6.19598 14.24727 H 0.64322 10.23688 12.74426 H 1.24926 9.38596 10.4979 H 4.62914 8.59642 4.9726 H 4.94238 6.93833 5.54399 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176907 5.333946 7.729721 2 9 0 -0.350511 7.448514 1.367935 3 9 0 2.902434 10.173572 4.808661 4 8 0 2.671203 5.922598 5.014293 5 1 0 1.722963 5.726707 4.969842 6 7 0 5.256294 6.050388 1.667012 7 7 0 4.960320 8.130627 2.527985 8 7 0 4.756946 7.180637 3.485279 9 7 0 1.853779 7.720681 8.754306 10 7 0 -0.051510 9.152095 15.999179 11 6 0 5.255743 7.400083 1.463871 12 6 0 4.935178 5.952831 2.948355 13 6 0 4.377396 7.547846 4.835488 14 6 0 2.858727 7.325538 5.114173 15 6 0 1.977444 8.111029 4.077989 16 6 0 1.169530 7.414273 3.169075 17 6 0 0.428354 8.136691 2.241248 18 6 0 0.421202 9.534882 2.220260 19 6 0 1.247303 10.222936 3.098967 20 6 0 2.010610 9.506259 3.984350 21 6 0 2.502950 7.840379 6.462027 22 6 0 2.170152 7.117723 7.592269 23 6 0 1.760368 5.492570 9.363586 24 6 0 1.630398 6.842627 9.744770 25 6 0 1.271558 7.317343 11.095022 26 6 0 1.088394 6.424428 12.164594 27 6 0 0.748243 6.891507 13.427563 28 6 0 0.585672 8.270618 13.641278 29 6 0 0.768334 9.172803 12.578622 30 6 0 1.107963 8.695543 11.320507 31 6 0 0.234187 8.756814 14.942428 32 1 0 5.484990 7.855741 0.510213 33 1 0 4.821788 5.044176 3.520419 34 1 0 1.137896 6.332752 3.132986 35 1 0 -0.268762 10.037032 1.542785 36 1 0 2.502327 8.917308 6.586356 37 1 0 1.621873 4.613963 9.977632 38 1 0 1.212911 5.356978 12.023930 39 1 0 0.609446 6.195976 14.247267 40 1 0 0.643224 10.236876 12.744264 41 1 0 1.249257 9.385960 10.497896 42 1 0 4.629143 8.596417 4.972603 43 1 0 4.942375 6.938331 5.543991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164605 0.000000 3 F 5.699207 5.463166 0.000000 4 O 2.822125 4.975450 4.262222 0.000000 5 H 2.824404 4.498627 4.603449 0.969282 0.000000 6 N 6.837569 5.786231 5.693089 4.231231 4.847462 7 N 6.528926 5.478679 3.689174 4.036976 4.714019 8 N 5.299260 5.535433 3.761411 2.875912 3.677349 9 N 2.617382 7.713070 4.762821 4.229537 4.279628 10 N 9.376995 14.733122 11.618816 11.769050 11.684533 11 C 7.280730 5.607284 4.941450 4.633390 5.250957 12 C 5.554506 5.716057 5.040579 3.065061 3.802087 13 C 4.256770 5.864034 3.011755 2.363154 3.221896 14 C 3.357441 4.934433 2.864707 1.418937 1.966482 15 C 4.592072 3.633551 2.375620 2.479354 2.558350 16 C 5.112931 2.357075 3.647592 2.808015 2.529215 17 C 6.405947 1.357532 4.106284 4.197899 3.863840 18 C 7.147344 2.382211 3.642013 5.090945 4.874113 19 C 6.797814 3.639629 2.380115 4.918218 4.893107 20 C 5.609247 4.081033 1.385693 3.786792 3.916497 21 C 2.827642 5.851972 2.887386 2.408760 2.702333 22 C 1.789078 6.723503 4.197967 2.885366 3.002004 23 C 1.693571 8.497762 6.630493 4.464403 4.400137 24 C 2.575891 8.629164 6.089207 4.930227 4.904466 25 C 4.009834 9.862278 7.094796 6.393714 6.344424 26 C 4.694903 10.940157 8.453199 7.340567 7.256304 27 C 6.077210 12.122382 9.470901 8.684450 8.593014 28 C 6.789888 12.336419 9.327580 9.180823 9.108168 29 C 6.342928 11.397565 8.119619 8.450078 8.407165 30 C 5.033559 10.135873 6.914393 7.064084 7.037269 31 C 8.216649 13.649922 10.574497 10.608473 10.528555 32 H 8.332116 5.912241 5.524363 5.651652 6.210791 33 H 4.979717 6.096450 5.626206 2.761938 3.488466 34 H 4.817378 2.564310 4.546799 2.461417 2.020800 35 H 8.147300 2.595704 4.554237 6.133786 5.855817 36 H 3.775403 6.126007 2.213252 3.386471 3.660664 37 H 2.424777 9.276414 7.698529 5.239118 5.130924 38 H 4.401142 10.971283 8.838222 7.182030 7.082161 39 H 6.758582 12.975653 10.496016 9.464322 9.355787 40 H 7.178896 11.755141 8.251172 9.081748 9.052574 41 H 4.994211 9.469379 5.976681 6.639782 6.646346 42 H 4.925330 6.253660 2.344316 3.314299 4.084253 43 H 3.872890 6.761240 3.894721 2.543721 3.487448 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 2.198387 1.363911 0.000000 9 N 8.037209 6.970346 6.040089 0.000000 10 N 15.595011 14.409542 13.550114 7.626746 0.000000 11 C 1.364897 1.324125 2.093572 8.051496 15.572786 12 C 1.324565 2.218139 1.351873 6.806569 14.332702 13 C 3.613043 2.450307 1.449816 4.664295 12.116799 14 C 4.388309 3.428298 2.505499 3.796923 11.414427 15 C 4.561788 3.361614 2.990412 4.694210 12.137349 16 C 4.562676 3.910786 3.608895 5.635325 13.004712 17 C 5.290691 4.541032 4.604168 6.680182 13.803694 18 C 5.985474 4.761325 5.093272 6.930899 13.792338 19 C 5.960928 4.300032 4.660731 6.213852 13.009577 20 C 5.277079 3.565691 3.633174 5.095622 12.195650 21 C 5.811810 4.647537 3.791673 2.385434 9.960077 22 C 6.765512 5.870092 4.854156 1.346841 8.930318 23 C 8.471712 7.995279 6.810546 2.311802 7.791413 24 C 8.889597 8.051665 7.005054 1.342348 6.876052 25 C 10.313616 9.362826 8.371070 2.445529 5.400702 26 C 11.300908 10.524598 9.453075 3.727754 4.841858 27 C 12.623017 11.750652 10.723913 4.873302 3.516116 28 C 13.043281 11.944138 11.033218 5.078683 2.596671 29 C 12.204691 10.939570 10.127519 4.232286 3.517497 30 C 10.834919 9.616040 8.775011 2.844641 4.841775 31 C 14.449324 13.298377 12.417969 6.479931 1.163870 32 H 2.156336 2.102913 3.136372 9.009384 16.499740 33 H 2.153224 3.245042 2.137734 6.585312 14.012262 34 H 4.380641 4.267236 3.733704 5.834216 13.225063 35 H 6.814324 5.652283 6.098362 7.866174 14.485083 36 H 6.324833 4.809467 4.209039 2.559793 9.755944 37 H 9.183612 8.888723 7.652917 3.346939 7.723592 38 H 11.139817 10.578713 9.423082 4.085125 5.639528 39 H 13.411831 12.649686 11.575478 5.834870 3.499242 40 H 12.708761 11.289197 10.582632 4.869953 3.500554 41 H 10.255091 8.880728 8.145191 2.485701 5.657809 42 H 4.219303 2.510537 2.057401 4.771880 11.991775 43 H 3.989731 3.243175 2.081199 4.523010 11.796211 11 12 13 14 15 11 C 0.000000 12 C 2.097854 0.000000 13 C 3.487281 2.533074 0.000000 14 C 4.367602 3.299506 1.559949 0.000000 15 C 4.252799 3.831721 2.578905 1.570775 0.000000 16 C 4.427760 4.045323 3.617344 2.577725 1.401542 17 C 4.944754 5.057737 4.761486 3.849465 2.402906 18 C 5.338752 5.808372 5.141906 4.381491 2.810766 19 C 5.168136 5.644192 4.468679 3.879775 2.439619 20 C 4.617324 4.717333 3.187710 2.598335 1.398762 21 C 5.723049 4.671666 2.498950 1.486051 2.456226 22 C 6.867158 5.528859 3.557636 2.580365 3.657042 23 C 8.846567 7.172618 5.619312 4.756435 5.902625 24 C 9.056885 7.609505 5.669602 4.815021 5.817361 25 C 10.423034 9.036160 6.991504 6.187869 7.096969 26 C 11.524937 9.997960 8.111436 7.324924 8.308322 27 C 12.794770 11.323663 9.350149 8.588072 9.508559 28 C 13.071214 11.774079 9.614651 8.875330 9.665350 29 C 12.116809 10.976013 8.696088 7.968697 8.651594 30 C 10.771981 9.605362 7.352678 6.592471 7.317904 31 C 14.447430 13.184059 10.989905 10.272846 11.022342 32 H 1.081500 3.141321 4.475440 5.326802 5.009698 33 H 3.157215 1.079708 2.862735 3.405624 4.219806 34 H 4.569661 3.820704 3.856077 2.805706 2.181775 35 H 6.122082 6.762937 6.214879 5.467010 3.896433 36 H 6.010252 5.286014 2.908066 2.197288 2.686539 37 H 9.667037 7.885512 6.530101 5.704006 6.867437 38 H 11.490588 9.827328 8.153991 7.370799 8.444364 39 H 13.654785 12.101095 10.227736 9.473573 10.438058 40 H 12.512793 11.521013 9.150063 8.461834 9.022399 41 H 10.080141 9.075679 6.725086 5.984998 6.585660 42 H 3.759660 3.343618 1.087050 2.183930 2.840325 43 H 4.118106 2.776434 1.092102 2.162467 3.509302 16 17 18 19 20 16 C 0.000000 17 C 1.389997 0.000000 18 C 2.440743 1.398367 0.000000 19 C 2.810614 2.399745 1.388520 0.000000 20 C 2.397602 2.723537 2.374669 1.371192 0.000000 21 C 3.578143 4.712401 5.019721 4.308526 3.025961 22 C 4.544649 5.718879 6.144914 5.539292 4.329854 23 C 6.512603 7.713192 8.316295 7.866705 6.716286 24 C 6.616566 7.708590 8.082614 7.465919 6.357825 25 C 7.927196 8.931497 9.187055 8.507641 7.476577 26 C 9.050179 10.091595 10.440778 9.830540 8.790026 27 C 10.280435 11.259949 11.519463 10.864040 9.879513 28 C 10.523367 11.401902 11.491957 10.741956 9.839386 29 C 9.580864 10.394730 10.370500 9.549662 8.689992 30 C 8.251744 9.121794 9.164640 8.363376 7.435807 31 C 11.886510 12.717792 12.747310 11.976789 11.126402 32 H 5.087989 5.352101 5.602296 5.501204 5.183161 33 H 4.368042 5.522879 6.420437 6.306673 5.294161 34 H 1.082585 2.133739 3.405929 3.891871 3.399647 35 H 3.404757 2.141289 1.089577 2.180531 3.382085 36 H 3.963997 4.877570 4.875989 3.929584 2.712763 37 H 7.375825 8.584040 9.264657 8.883519 7.746296 38 H 9.090809 10.200157 10.686142 10.165318 9.082274 39 H 11.159045 12.163209 12.483294 11.870462 10.874222 40 H 9.996416 10.713090 10.549727 9.664205 8.896046 41 H 7.589830 8.390875 8.320283 7.446119 6.558995 42 H 4.076653 5.031727 5.114966 4.194391 2.942987 43 H 4.483426 5.720189 6.183063 5.515463 4.197854 21 22 23 24 25 21 C 0.000000 22 C 1.382184 0.000000 23 C 3.805612 2.438567 0.000000 24 C 3.540234 2.236129 1.408846 0.000000 25 C 4.822296 3.621684 2.562538 1.475568 0.000000 26 C 6.043605 4.749423 3.027467 2.514798 1.405287 27 C 7.245554 6.010296 4.415578 3.787288 2.428156 28 C 7.443299 6.358479 5.234129 4.279414 2.804031 29 C 6.495920 5.572447 4.986452 3.768765 2.428381 30 C 5.126609 4.185394 3.809752 2.487807 1.406073 31 C 8.826344 7.775565 6.641385 5.712194 4.236832 32 H 6.657093 7.854192 9.891390 10.057899 11.405309 33 H 4.674272 5.283061 6.611804 7.222322 8.668681 34 H 3.901131 4.644022 6.317733 6.649678 8.023796 35 H 6.058598 7.146112 9.270083 9.004643 10.050598 36 H 1.084082 2.088231 4.471279 3.878162 4.939914 37 H 4.852374 3.501340 1.080825 2.240812 2.946107 38 H 6.226255 4.863759 2.719471 2.752457 2.170101 39 H 8.179204 6.897421 5.066532 4.661864 3.410646 40 H 6.976266 6.213186 5.931731 4.635990 3.411521 41 H 4.499867 3.799423 4.087344 2.679741 2.153191 42 H 2.703826 3.885334 6.094626 5.902697 7.098832 43 H 2.758129 3.451499 5.177326 5.350224 6.665770 26 27 28 29 30 26 C 0.000000 27 C 1.388869 0.000000 28 C 2.416970 1.405009 0.000000 29 C 2.797753 2.434218 1.405895 0.000000 30 C 2.422979 2.797075 2.416470 1.387796 0.000000 31 C 3.726400 2.457324 1.432801 2.458849 3.726332 32 H 12.538074 13.792188 14.021423 13.024131 11.692993 33 H 9.516569 10.870046 11.436188 10.748353 9.379038 34 H 9.032209 10.317090 10.699742 9.870284 8.521689 35 H 11.301133 12.335987 12.256582 11.118100 9.964879 36 H 6.271395 7.347298 7.339189 6.243337 4.940204 37 H 2.888804 4.225217 5.278934 5.317584 4.327437 38 H 1.083854 2.130934 3.390950 3.881476 3.413478 39 H 2.149211 1.083948 2.161464 3.416302 3.881015 40 H 3.881875 3.416053 2.161971 1.084132 2.149133 41 H 3.402122 3.880240 3.400762 2.146193 1.083203 42 H 8.305370 9.458036 9.570879 8.549245 7.259781 43 H 7.677868 8.929930 9.290958 8.479476 7.152527 31 32 33 34 35 31 C 0.000000 32 H 15.384138 0.000000 33 H 12.856596 4.172059 0.000000 34 H 12.089487 5.300534 3.921937 0.000000 35 H 13.470054 6.239383 7.399550 4.269557 0.000000 36 H 8.659917 6.851476 5.457199 4.524087 5.862621 37 H 6.613478 10.726827 7.219428 7.073729 10.204451 38 H 4.586329 12.532364 9.242918 8.944644 11.573792 39 H 2.679918 14.670801 11.581698 11.127678 13.301459 40 H 2.681384 13.371032 11.379976 10.385738 11.240320 41 H 4.602180 10.956131 8.960985 7.973480 9.106168 42 H 10.896732 4.603694 3.842443 4.549415 6.150487 43 H 10.667921 5.145386 2.774384 4.544638 7.264127 36 37 38 39 40 36 H 0.000000 37 H 5.549300 0.000000 38 H 6.626142 2.215097 0.000000 39 H 8.347347 4.664500 2.451798 0.000000 40 H 6.566381 6.342646 4.965564 4.311500 0.000000 41 H 4.134001 4.814714 4.308456 4.964186 2.477398 42 H 2.688962 7.067809 8.478550 10.389392 8.886921 43 H 3.310092 6.007128 7.641936 9.750507 9.011494 41 42 43 41 H 0.000000 42 H 6.525019 0.000000 43 H 6.646140 1.781530 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): 0.3099567 0.0578092 0.0546222 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 2787.7187348417 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.04D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.25D-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= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2360. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2043 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2360. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1720 222. Error on total polarization charges = 0.02587 SCF Done: E(RB3LYP) = -1755.17700461 A.U. after 20 cycles NFock= 20 Conv=0.41D-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 0.12021896D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31587405D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2360. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2043 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2360. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1720 222. 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 5 was old state 6 New state 6 was old state 5 New state 9 was old state 11 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 116 NMult 100 NNew 16 *********************************************************************** 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 -0.2900 1.2749 -2.2978 6.9892 0.1505 2 0.1180 -0.4045 0.9933 1.1642 0.0391 3 -0.2546 0.3528 -1.0829 1.3619 0.0631 4 0.5205 0.0973 -1.6767 3.0916 0.1785 5 0.0828 0.1234 -0.2392 0.0793 0.0050 6 -0.0428 0.2788 0.2483 0.1412 0.0091 7 0.1235 0.0330 -0.4949 0.2612 0.0176 8 0.0278 -0.0731 0.0568 0.0093 0.0007 9 -0.0605 -0.0247 0.2476 0.0656 0.0050 10 -0.3330 -0.0828 0.7488 0.6784 0.0540 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0094 -0.0414 0.0743 0.0073 0.1512 2 -0.0061 0.0204 -0.0497 0.0029 0.0388 3 0.0176 -0.0245 0.0751 0.0066 0.0629 4 -0.0451 -0.0085 0.1450 0.0231 0.1780 5 -0.0081 -0.0119 0.0229 0.0007 0.0051 6 0.0043 -0.0271 -0.0241 0.0013 0.0092 7 -0.0124 -0.0034 0.0500 0.0027 0.0176 8 -0.0030 0.0084 -0.0064 0.0001 0.0007 9 0.0063 0.0029 -0.0287 0.0009 0.0051 10 0.0404 0.0099 -0.0893 0.0097 0.0542 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.4803 -0.4007 -0.3208 2 -0.7851 0.1602 0.1932 3 1.4973 -0.2515 -0.3415 4 1.8564 -1.2481 0.5274 5 0.7521 -0.2437 0.1096 6 0.2271 0.1685 -0.1399 7 0.7911 -0.3627 0.1602 8 -0.1434 -0.0457 0.2113 9 -0.5633 0.0840 0.4854 10 -1.3813 0.8641 -0.7469 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0660 -1.3463 1.8529 0.0228 0.2489 0.7506 2 -0.0454 0.6195 -1.2215 -0.0074 -0.1512 -0.5551 3 0.1278 -0.7114 1.9512 0.2058 0.2601 0.8710 4 -0.4253 -0.1353 4.7674 -0.6900 -0.1627 2.0465 5 -0.2073 -0.3330 -0.0378 -0.0996 0.1766 0.0567 6 0.0211 -0.6242 -0.9719 -0.0431 0.0551 -0.8370 7 -0.0852 -0.0982 1.9275 -0.1856 -0.0958 0.6390 8 -0.0103 0.2426 -0.2062 -0.0052 -0.0164 -0.0431 9 0.1265 0.0762 -0.6775 0.0411 -0.1244 -0.3740 10 0.5381 0.2520 -2.0018 0.5787 -0.0713 -1.0428 <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 52.0886 -49.5393 144.0504 48.8666 87.14 2 -20.2547 -12.7386 11.1418 -7.2838 92.00 3 11.9328 2.6127 54.9704 23.1719 86.89 4 -58.5682 2.5860 83.9125 9.3101 89.44 5 19.4521 -6.6720 -18.0689 -1.7629 91.89 6 4.9022 -1.0469 -5.4352 -0.5266 91.07 7 -1.2260 -1.6247 -1.0810 -1.3106 90.70 8 -4.8402 -2.5478 -0.6794 -2.6891 117.23 9 -44.6373 -57.4125 -4.0330 -35.3609 141.32 10 71.9455 60.5095 -17.2894 38.3885 83.68 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) 1 303.5889 361.2145 -521.2780 47.8418 2 65.4875 45.8120 -135.7189 -8.1398 3 269.5773 62.7378 -261.4959 23.6064 4 -683.3756 85.8842 625.3018 9.2701 5 -44.0249 21.2595 18.5327 -1.4109 6 6.8773 -33.2123 24.5647 -0.5901 7 -69.0681 8.4758 56.0517 -1.5135 8 2.8168 -2.3609 -8.4797 -2.6746 9 -24.0843 1.4682 -84.9922 -35.8694 10 -325.2793 50.6169 395.5167 40.2847 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0027 -0.0528 -0.1708 0.2263 0.1509 2 -0.0007 -0.0083 -0.0494 0.0584 0.0389 3 -0.0045 -0.0086 -0.0814 0.0945 0.0630 4 -0.0235 -0.0008 -0.2431 0.2674 0.1783 5 -0.0007 -0.0015 -0.0055 0.0076 0.0051 6 -0.0002 -0.0076 -0.0060 0.0137 0.0092 7 -0.0015 -0.0001 -0.0247 0.0264 0.0176 8 -0.0001 -0.0006 -0.0004 0.0011 0.0007 9 -0.0004 -0.0001 -0.0071 0.0076 0.0050 10 -0.0135 -0.0008 -0.0669 0.0812 0.0541 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8789 eV 1410.71 nm f=0.1505 =0.000 107 ->109 0.12374 108 ->109 0.78485 108 <-109 -0.37100 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.14470645 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 1.3692 eV 905.53 nm f=0.0391 =0.000 107 ->109 0.69426 108 ->109 -0.14196 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8901 eV 655.98 nm f=0.0631 =0.000 105 ->109 -0.14055 106 ->109 0.68774 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3568 eV 526.07 nm f=0.1785 =0.000 105 ->109 0.67091 106 ->109 0.13085 108 ->110 -0.12939 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.5910 eV 478.52 nm f=0.0050 =0.000 104 ->109 0.67713 108 ->110 0.18181 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6347 eV 470.59 nm f=0.0091 =0.000 104 ->109 -0.16644 105 ->109 0.14207 108 ->110 0.66748 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.7469 eV 451.36 nm f=0.0176 =0.000 103 ->109 0.70242 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.1188 eV 397.53 nm f=0.0007 =0.000 102 ->109 0.69557 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1327 eV 395.77 nm f=0.0050 =0.000 99 ->109 -0.12466 100 ->109 0.65001 101 ->109 0.21368 102 ->109 -0.11573 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.2480 eV 381.72 nm f=0.0540 =0.000 99 ->109 0.11274 100 ->109 -0.20029 101 ->109 0.65837 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93760 -24.69700 -24.68801 -19.17068 -14.41664 Alpha occ. eigenvalues -- -14.36357 -14.35369 -14.33503 -14.32230 -10.29612 Alpha occ. eigenvalues -- -10.28387 -10.26679 -10.26454 -10.26356 -10.25420 Alpha occ. eigenvalues -- -10.25415 -10.25086 -10.24469 -10.23950 -10.23609 Alpha occ. eigenvalues -- -10.23141 -10.22734 -10.21709 -10.21387 -10.21318 Alpha occ. eigenvalues -- -10.21042 -10.20588 -10.19290 -10.18336 -10.15477 Alpha occ. eigenvalues -- -8.02136 -5.98373 -5.98010 -5.97866 -1.23336 Alpha occ. eigenvalues -- -1.21938 -1.09567 -1.07936 -1.01358 -0.93259 Alpha occ. eigenvalues -- -0.92378 -0.89895 -0.87781 -0.86193 -0.85160 Alpha occ. eigenvalues -- -0.84951 -0.81887 -0.78626 -0.78464 -0.75688 Alpha occ. eigenvalues -- -0.74804 -0.73329 -0.68468 -0.67525 -0.64697 Alpha occ. eigenvalues -- -0.64455 -0.62906 -0.62180 -0.61734 -0.60721 Alpha occ. eigenvalues -- -0.59366 -0.58025 -0.56274 -0.55976 -0.54491 Alpha occ. eigenvalues -- -0.53940 -0.52835 -0.51821 -0.50952 -0.50530 Alpha occ. eigenvalues -- -0.49295 -0.48375 -0.47848 -0.47323 -0.47093 Alpha occ. eigenvalues -- -0.46563 -0.45716 -0.45597 -0.44856 -0.44676 Alpha occ. eigenvalues -- -0.44001 -0.43684 -0.43200 -0.42658 -0.42275 Alpha occ. eigenvalues -- -0.42133 -0.40420 -0.39863 -0.39212 -0.38927 Alpha occ. eigenvalues -- -0.38579 -0.37837 -0.37320 -0.36015 -0.35666 Alpha occ. eigenvalues -- -0.35131 -0.33812 -0.33624 -0.32870 -0.32549 Alpha occ. eigenvalues -- -0.30891 -0.30296 -0.29079 -0.28459 -0.27236 Alpha occ. eigenvalues -- -0.26507 -0.24626 -0.20241 Alpha virt. eigenvalues -- -0.17083 -0.09331 -0.04744 -0.03593 -0.02309 Alpha virt. eigenvalues -- -0.02138 -0.01819 -0.01347 -0.00663 -0.00435 Alpha virt. eigenvalues -- 0.00172 0.00417 0.00614 0.00811 0.01122 Alpha virt. eigenvalues -- 0.01298 0.01955 0.02144 0.02582 0.02807 Alpha virt. eigenvalues -- 0.03072 0.03391 0.03812 0.04037 0.04488 Alpha virt. eigenvalues -- 0.04613 0.04924 0.05167 0.05750 0.05793 Alpha virt. eigenvalues -- 0.06211 0.06360 0.06572 0.07000 0.07320 Alpha virt. eigenvalues -- 0.07492 0.07676 0.08027 0.08359 0.08454 Alpha virt. eigenvalues -- 0.08748 0.09164 0.09700 0.09783 0.09967 Alpha virt. eigenvalues -- 0.10274 0.10404 0.10574 0.10622 0.11111 Alpha virt. eigenvalues -- 0.11306 0.11450 0.11832 0.12058 0.12184 Alpha virt. eigenvalues -- 0.12401 0.12443 0.12534 0.12784 0.12860 Alpha virt. eigenvalues -- 0.13036 0.13225 0.13453 0.13655 0.13878 Alpha virt. eigenvalues -- 0.13975 0.14171 0.14421 0.14758 0.14804 Alpha virt. eigenvalues -- 0.15158 0.15363 0.15466 0.15771 0.15961 Alpha virt. eigenvalues -- 0.16266 0.16519 0.16761 0.17194 0.17301 Alpha virt. eigenvalues -- 0.17645 0.18017 0.18159 0.18314 0.18507 Alpha virt. eigenvalues -- 0.18539 0.18801 0.19195 0.19421 0.19633 Alpha virt. eigenvalues -- 0.19915 0.20118 0.20262 0.20527 0.20711 Alpha virt. eigenvalues -- 0.20879 0.21390 0.21563 0.21814 0.22114 Alpha virt. eigenvalues -- 0.22372 0.22561 0.22637 0.23064 0.23121 Alpha virt. eigenvalues -- 0.23489 0.23677 0.23721 0.24005 0.24309 Alpha virt. eigenvalues -- 0.24530 0.24687 0.24868 0.25250 0.25326 Alpha virt. eigenvalues -- 0.25510 0.25592 0.25956 0.26221 0.26444 Alpha virt. eigenvalues -- 0.26575 0.26813 0.27040 0.27425 0.27725 Alpha virt. eigenvalues -- 0.27759 0.27911 0.28247 0.28410 0.28695 Alpha virt. eigenvalues -- 0.28997 0.29271 0.29601 0.29820 0.30078 Alpha virt. eigenvalues -- 0.30144 0.30499 0.30587 0.31032 0.31282 Alpha virt. eigenvalues -- 0.31692 0.32054 0.32316 0.32384 0.33020 Alpha virt. eigenvalues -- 0.33342 0.33431 0.33801 0.33948 0.34434 Alpha virt. eigenvalues -- 0.34826 0.35101 0.35368 0.35508 0.35679 Alpha virt. eigenvalues -- 0.35989 0.36486 0.36761 0.36839 0.37347 Alpha virt. eigenvalues -- 0.37611 0.37874 0.38216 0.38558 0.38960 Alpha virt. eigenvalues -- 0.39560 0.39936 0.40177 0.40403 0.40505 Alpha virt. eigenvalues -- 0.40767 0.41467 0.41886 0.42059 0.42437 Alpha virt. eigenvalues -- 0.42658 0.43256 0.43354 0.43587 0.44063 Alpha virt. eigenvalues -- 0.44216 0.44571 0.44850 0.45233 0.45827 Alpha virt. eigenvalues -- 0.46040 0.46431 0.46596 0.47218 0.47370 Alpha virt. eigenvalues -- 0.47883 0.48105 0.48350 0.48871 0.49780 Alpha virt. eigenvalues -- 0.49972 0.50110 0.50380 0.50990 0.51334 Alpha virt. eigenvalues -- 0.51564 0.51779 0.52437 0.52718 0.53021 Alpha virt. eigenvalues -- 0.53472 0.53947 0.54354 0.54591 0.55265 Alpha virt. eigenvalues -- 0.55672 0.55767 0.56605 0.56945 0.57036 Alpha virt. eigenvalues -- 0.57310 0.57545 0.57705 0.57780 0.58409 Alpha virt. eigenvalues -- 0.58685 0.59041 0.59376 0.59771 0.60065 Alpha virt. eigenvalues -- 0.60693 0.61069 0.61235 0.61628 0.61789 Alpha virt. eigenvalues -- 0.62349 0.62855 0.63384 0.63627 0.63937 Alpha virt. eigenvalues -- 0.64337 0.64740 0.64985 0.65468 0.65769 Alpha virt. eigenvalues -- 0.66023 0.66470 0.66929 0.67194 0.67323 Alpha virt. eigenvalues -- 0.67847 0.68303 0.68363 0.68685 0.69038 Alpha virt. eigenvalues -- 0.69424 0.69839 0.69971 0.70200 0.70619 Alpha virt. eigenvalues -- 0.71560 0.71700 0.72098 0.72270 0.72386 Alpha virt. eigenvalues -- 0.72936 0.73169 0.73527 0.73964 0.74403 Alpha virt. eigenvalues -- 0.74682 0.74799 0.74930 0.75390 0.75850 Alpha virt. eigenvalues -- 0.75918 0.76124 0.76466 0.76878 0.77444 Alpha virt. eigenvalues -- 0.77506 0.77972 0.78287 0.78608 0.78976 Alpha virt. eigenvalues -- 0.79394 0.79746 0.79926 0.80444 0.80823 Alpha virt. eigenvalues -- 0.80950 0.81773 0.82161 0.82549 0.82795 Alpha virt. eigenvalues -- 0.83166 0.83372 0.83947 0.84264 0.84778 Alpha virt. eigenvalues -- 0.85085 0.85734 0.86148 0.86240 0.86727 Alpha virt. eigenvalues -- 0.87117 0.87333 0.87741 0.87988 0.88348 Alpha virt. eigenvalues -- 0.88550 0.89042 0.89189 0.89462 0.89678 Alpha virt. eigenvalues -- 0.90101 0.90297 0.90488 0.91046 0.91205 Alpha virt. eigenvalues -- 0.91889 0.92162 0.92872 0.93148 0.93307 Alpha virt. eigenvalues -- 0.93624 0.94135 0.94344 0.94736 0.95026 Alpha virt. eigenvalues -- 0.95342 0.95700 0.95790 0.96609 0.97085 Alpha virt. eigenvalues -- 0.97569 0.98064 0.98843 0.99191 0.99519 Alpha virt. eigenvalues -- 0.99874 0.99973 1.00555 1.01102 1.01447 Alpha virt. eigenvalues -- 1.02138 1.02614 1.03686 1.03898 1.04087 Alpha virt. eigenvalues -- 1.04624 1.04858 1.05329 1.05620 1.06027 Alpha virt. eigenvalues -- 1.07443 1.07770 1.08282 1.08780 1.08990 Alpha virt. eigenvalues -- 1.09564 1.10178 1.10344 1.10834 1.11320 Alpha virt. eigenvalues -- 1.11807 1.12172 1.12298 1.13585 1.14422 Alpha virt. eigenvalues -- 1.14850 1.15718 1.16267 1.16977 1.17612 Alpha virt. eigenvalues -- 1.18033 1.18543 1.18781 1.20184 1.20324 Alpha virt. eigenvalues -- 1.20838 1.21063 1.22042 1.22740 1.23024 Alpha virt. eigenvalues -- 1.23510 1.24124 1.24794 1.24912 1.26069 Alpha virt. eigenvalues -- 1.26538 1.26957 1.27268 1.28595 1.28803 Alpha virt. eigenvalues -- 1.29275 1.29668 1.30901 1.31073 1.31239 Alpha virt. eigenvalues -- 1.31368 1.31871 1.32284 1.33828 1.34408 Alpha virt. eigenvalues -- 1.35173 1.35425 1.35765 1.37926 1.38819 Alpha virt. eigenvalues -- 1.39180 1.39655 1.40150 1.40618 1.41307 Alpha virt. eigenvalues -- 1.41540 1.42308 1.42395 1.42699 1.43843 Alpha virt. eigenvalues -- 1.44059 1.44367 1.44860 1.45337 1.46561 Alpha virt. eigenvalues -- 1.47264 1.47775 1.48538 1.48880 1.49391 Alpha virt. eigenvalues -- 1.50315 1.51000 1.51324 1.51928 1.52736 Alpha virt. eigenvalues -- 1.53377 1.54030 1.54247 1.54418 1.55579 Alpha virt. eigenvalues -- 1.55960 1.56851 1.57846 1.58422 1.60202 Alpha virt. eigenvalues -- 1.61172 1.61470 1.62346 1.62868 1.63186 Alpha virt. eigenvalues -- 1.65689 1.66407 1.66784 1.68118 1.68380 Alpha virt. eigenvalues -- 1.69087 1.69584 1.70141 1.71852 1.72091 Alpha virt. eigenvalues -- 1.73042 1.73366 1.73789 1.75683 1.75848 Alpha virt. eigenvalues -- 1.76841 1.77894 1.78931 1.79665 1.79759 Alpha virt. eigenvalues -- 1.80340 1.81462 1.83179 1.83658 1.84859 Alpha virt. eigenvalues -- 1.85599 1.86073 1.86214 1.87343 1.88115 Alpha virt. eigenvalues -- 1.89790 1.90015 1.94509 1.94665 1.95459 Alpha virt. eigenvalues -- 1.96013 1.96374 1.97154 1.98367 1.98949 Alpha virt. eigenvalues -- 1.99883 2.01302 2.02178 2.02963 2.03255 Alpha virt. eigenvalues -- 2.03363 2.04506 2.04872 2.06012 2.06987 Alpha virt. eigenvalues -- 2.07361 2.08698 2.09159 2.10791 2.11480 Alpha virt. eigenvalues -- 2.11837 2.13312 2.13857 2.14529 2.15867 Alpha virt. eigenvalues -- 2.17824 2.19296 2.22016 2.22416 2.23036 Alpha virt. eigenvalues -- 2.24288 2.25368 2.27403 2.28232 2.28704 Alpha virt. eigenvalues -- 2.29119 2.30955 2.31895 2.34515 2.35113 Alpha virt. eigenvalues -- 2.36927 2.38632 2.40202 2.42222 2.42981 Alpha virt. eigenvalues -- 2.43577 2.44500 2.45317 2.45982 2.48374 Alpha virt. eigenvalues -- 2.49394 2.51348 2.51609 2.53277 2.54013 Alpha virt. eigenvalues -- 2.54614 2.56649 2.58246 2.59216 2.61200 Alpha virt. eigenvalues -- 2.62867 2.63240 2.64327 2.66272 2.68669 Alpha virt. eigenvalues -- 2.70684 2.71198 2.72481 2.73068 2.75724 Alpha virt. eigenvalues -- 2.76612 2.78550 2.79069 2.80470 2.80868 Alpha virt. eigenvalues -- 2.82616 2.83405 2.84583 2.85604 2.87351 Alpha virt. eigenvalues -- 2.87968 2.88196 2.88626 2.89097 2.89587 Alpha virt. eigenvalues -- 2.90381 2.92011 2.92645 2.93110 2.93511 Alpha virt. eigenvalues -- 2.94950 2.95652 2.96087 2.97355 2.98196 Alpha virt. eigenvalues -- 2.99586 3.01055 3.02410 3.03195 3.05237 Alpha virt. eigenvalues -- 3.05592 3.05914 3.07134 3.10730 3.11014 Alpha virt. eigenvalues -- 3.11861 3.12222 3.12474 3.13095 3.13911 Alpha virt. eigenvalues -- 3.14509 3.14910 3.15460 3.18961 3.19587 Alpha virt. eigenvalues -- 3.21156 3.21552 3.22243 3.23500 3.23792 Alpha virt. eigenvalues -- 3.24110 3.25563 3.26337 3.27069 3.27777 Alpha virt. eigenvalues -- 3.28423 3.30532 3.31131 3.31426 3.31614 Alpha virt. eigenvalues -- 3.32593 3.33972 3.34558 3.35202 3.36469 Alpha virt. eigenvalues -- 3.37949 3.38163 3.38830 3.39110 3.39827 Alpha virt. eigenvalues -- 3.40199 3.40638 3.40822 3.41373 3.41674 Alpha virt. eigenvalues -- 3.42455 3.42873 3.43391 3.43894 3.44823 Alpha virt. eigenvalues -- 3.45309 3.45454 3.45979 3.46760 3.46915 Alpha virt. eigenvalues -- 3.47586 3.48281 3.48928 3.50706 3.51375 Alpha virt. eigenvalues -- 3.51595 3.51969 3.52872 3.53263 3.53921 Alpha virt. eigenvalues -- 3.54701 3.54932 3.55937 3.57036 3.57879 Alpha virt. eigenvalues -- 3.58509 3.58875 3.58980 3.59801 3.60080 Alpha virt. eigenvalues -- 3.60327 3.61520 3.62093 3.62535 3.63253 Alpha virt. eigenvalues -- 3.63397 3.63807 3.64339 3.64755 3.65405 Alpha virt. eigenvalues -- 3.65915 3.66935 3.67606 3.69154 3.69413 Alpha virt. eigenvalues -- 3.69831 3.70571 3.71142 3.72109 3.73210 Alpha virt. eigenvalues -- 3.74067 3.74988 3.75577 3.75726 3.76685 Alpha virt. eigenvalues -- 3.77734 3.79798 3.80672 3.81413 3.81917 Alpha virt. eigenvalues -- 3.82075 3.83442 3.84950 3.85672 3.86505 Alpha virt. eigenvalues -- 3.86843 3.87510 3.89581 3.90279 3.91294 Alpha virt. eigenvalues -- 3.91753 3.92808 3.93663 3.95705 3.96693 Alpha virt. eigenvalues -- 3.97538 3.98201 3.98752 3.99615 3.99933 Alpha virt. eigenvalues -- 4.00620 4.01044 4.02601 4.05172 4.05259 Alpha virt. eigenvalues -- 4.05521 4.05847 4.06762 4.08016 4.10446 Alpha virt. eigenvalues -- 4.10830 4.11563 4.12369 4.12957 4.14135 Alpha virt. eigenvalues -- 4.16473 4.18868 4.19464 4.22305 4.24039 Alpha virt. eigenvalues -- 4.26801 4.29799 4.39064 4.39259 4.42964 Alpha virt. eigenvalues -- 4.47842 4.50075 4.51759 4.53833 4.60570 Alpha virt. eigenvalues -- 4.61025 4.63113 4.65457 4.71359 4.75807 Alpha virt. eigenvalues -- 4.76653 4.78714 4.80112 4.80839 4.83904 Alpha virt. eigenvalues -- 4.84557 4.94061 4.96523 4.97705 4.98402 Alpha virt. eigenvalues -- 5.00487 5.01728 5.03885 5.05403 5.09405 Alpha virt. eigenvalues -- 5.10250 5.10901 5.11466 5.14998 5.15571 Alpha virt. eigenvalues -- 5.17237 5.20982 5.24171 5.25401 5.26492 Alpha virt. eigenvalues -- 5.30452 5.30987 5.34914 5.38737 5.45057 Alpha virt. eigenvalues -- 5.51293 5.53519 5.56464 5.58563 5.62411 Alpha virt. eigenvalues -- 5.73017 5.76087 5.86209 5.92617 6.36006 Alpha virt. eigenvalues -- 6.45737 6.49700 6.59447 6.75000 6.79212 Alpha virt. eigenvalues -- 6.93791 7.01503 7.12046 7.19246 7.41552 Alpha virt. eigenvalues -- 8.15661 8.24171 8.25385 8.26890 8.29378 Alpha virt. eigenvalues -- 8.31886 8.32936 8.33790 8.34288 8.37709 Alpha virt. eigenvalues -- 8.38586 8.41175 8.41897 8.43400 8.47772 Alpha virt. eigenvalues -- 8.49694 8.50563 8.52201 8.52289 8.55019 Alpha virt. eigenvalues -- 8.55245 8.55461 8.57699 8.63975 8.65615 Alpha virt. eigenvalues -- 8.67237 8.68551 8.70296 8.73387 8.73659 Alpha virt. eigenvalues -- 8.74636 8.75043 8.75744 8.76581 8.78817 Alpha virt. eigenvalues -- 8.82955 8.84160 8.87442 8.91317 8.96358 Alpha virt. eigenvalues -- 9.07962 9.14576 9.18836 9.20907 9.25068 Alpha virt. eigenvalues -- 9.27510 9.49276 9.56532 9.74243 9.76793 Alpha virt. eigenvalues -- 17.27901 17.69683 17.80037 23.68443 23.69246 Alpha virt. eigenvalues -- 23.81368 23.89343 23.92196 23.95314 24.01405 Alpha virt. eigenvalues -- 24.02399 24.03398 24.03872 24.04192 24.07183 Alpha virt. eigenvalues -- 24.07986 24.09580 24.14699 24.15947 24.18108 Alpha virt. eigenvalues -- 24.18459 24.19275 24.23129 24.24252 35.59731 Alpha virt. eigenvalues -- 35.60261 35.71077 35.71865 35.86172 50.08857 Alpha virt. eigenvalues -- 66.86408 66.90640 189.37058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.310630 -0.000022 -0.002930 -0.027981 -0.026151 0.000969 2 F -0.000022 9.374814 0.000194 0.001027 0.000569 0.000265 3 F -0.002930 0.000194 9.280388 -0.005582 0.000312 0.000045 4 O -0.027981 0.001027 -0.005582 8.338370 0.088214 -0.001985 5 H -0.026151 0.000569 0.000312 0.088214 0.599651 -0.000840 6 N 0.000969 0.000265 0.000045 -0.001985 -0.000840 6.996092 7 N 0.002759 -0.000208 -0.010273 0.001977 0.003181 -0.013936 8 N 0.011351 0.000309 -0.004612 0.014070 -0.032047 0.030622 9 N -0.068471 -0.000010 -0.002149 0.007461 0.005749 -0.000020 10 N 0.000024 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000679 -0.001775 0.001055 0.001849 -0.003071 0.245547 12 C -0.008273 -0.001039 -0.001009 -0.004260 0.026464 0.208855 13 C -0.119673 -0.000658 0.061515 -0.105578 0.021701 -0.026938 14 C -0.745310 0.022258 -0.246317 0.402457 -0.137470 0.031238 15 C -0.131077 -0.003161 -0.369534 -0.159881 0.203231 -0.032646 16 C -0.040752 -0.179997 0.005042 -0.026612 0.019125 0.000360 17 C -0.026909 0.480251 -0.045197 0.153003 -0.106150 -0.008739 18 C -0.013820 -0.288407 0.098155 0.017226 0.032318 -0.001158 19 C 0.042785 0.033963 -0.269365 0.012180 -0.024236 0.002600 20 C 0.130694 -0.068349 0.682276 0.003103 0.023068 0.021613 21 C -0.043040 0.004834 0.043420 -0.006257 -0.083564 0.025583 22 C 0.121593 -0.000095 0.093280 -0.250871 0.006066 0.013955 23 C -2.402278 -0.000046 0.000929 0.075670 0.034516 -0.000217 24 C 1.561069 -0.000026 -0.000594 -0.079369 0.059312 0.000646 25 C 0.317472 -0.000001 -0.000879 -0.005012 0.001015 0.000009 26 C -0.346923 -0.000000 0.000003 -0.001317 0.003187 -0.000001 27 C -0.110750 0.000000 -0.000001 -0.000013 -0.000152 -0.000000 28 C -0.023430 -0.000000 -0.000005 -0.000057 0.000051 0.000000 29 C 0.013853 0.000000 0.000023 0.000287 0.000245 0.000000 30 C 0.281883 0.000000 0.000403 -0.001030 -0.001611 0.000006 31 C -0.009206 -0.000000 -0.000000 0.000000 0.000005 0.000000 32 H 0.000086 0.000008 0.000255 -0.000349 -0.000455 -0.017537 33 H -0.001411 0.000005 0.000071 -0.000410 -0.004172 -0.000620 34 H 0.028575 -0.022230 -0.003127 0.005607 -0.023534 -0.000422 35 H -0.000100 -0.010124 -0.002305 -0.000347 0.000318 -0.000012 36 H 0.049465 -0.000282 0.030999 0.014187 0.003612 -0.000708 37 H -0.202391 -0.000000 -0.000008 0.003002 0.002012 -0.000002 38 H 0.003775 -0.000000 0.000004 -0.000275 -0.000178 0.000000 39 H 0.000165 0.000000 -0.000000 0.000004 0.000007 -0.000000 40 H -0.000468 0.000000 0.000003 0.000003 0.000004 -0.000000 41 H 0.010959 0.000001 -0.000052 -0.000240 -0.000433 0.000003 42 H 0.009650 0.000067 -0.018470 0.006841 -0.003179 0.004137 43 H -0.022100 -0.000098 0.003541 0.002868 -0.004674 -0.001534 7 8 9 10 11 12 1 S 0.002759 0.011351 -0.068471 0.000024 -0.000679 -0.008273 2 F -0.000208 0.000309 -0.000010 0.000000 -0.001775 -0.001039 3 F -0.010273 -0.004612 -0.002149 0.000000 0.001055 -0.001009 4 O 0.001977 0.014070 0.007461 0.000000 0.001849 -0.004260 5 H 0.003181 -0.032047 0.005749 -0.000000 -0.003071 0.026464 6 N -0.013936 0.030622 -0.000020 -0.000000 0.245547 0.208855 7 N 7.093152 0.082757 0.000134 -0.000000 0.294664 -0.136701 8 N 0.082757 6.493654 -0.001303 -0.000000 -0.103152 0.409303 9 N 0.000134 -0.001303 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0.306014 0.091134 -0.451201 0.278726 -0.396089 25 C 6.777472 0.795982 -0.998900 -0.274692 -0.354338 0.418438 26 C 0.795982 8.122157 0.005983 0.685867 -1.097644 0.170456 27 C -0.998900 0.005983 7.681265 -0.016270 -0.747155 -0.469764 28 C -0.274692 0.685867 -0.016270 7.933592 -0.199449 0.725474 29 C -0.354338 -1.097644 -0.747155 -0.199449 8.301742 -1.164465 30 C 0.418438 0.170456 -0.469764 0.725474 -1.164465 7.563342 31 C -0.874654 -0.549434 0.645026 -3.342495 -0.141790 -0.083415 32 H 0.000005 0.000002 0.000000 0.000000 -0.000000 -0.000004 33 H -0.000228 -0.000064 -0.000008 -0.000004 0.000011 -0.000053 34 H 0.000220 -0.000546 -0.000056 0.000015 -0.000020 0.000804 35 H -0.000029 -0.000011 -0.000000 -0.000000 0.000006 0.000008 36 H 0.038679 0.015051 0.002730 0.003215 -0.023565 0.000207 37 H -0.038434 -0.048400 -0.030564 -0.006101 0.037492 -0.034131 38 H -0.115265 0.584532 0.066398 0.074145 -0.103275 0.067309 39 H 0.056999 -0.040912 0.387619 -0.061319 0.053142 -0.039575 40 H 0.023684 -0.011550 0.027152 -0.041949 0.444658 -0.083277 41 H -0.071692 0.014379 -0.015655 0.019618 -0.008441 0.475338 42 H -0.001344 -0.000137 -0.000238 0.000049 0.000315 0.001785 43 H 0.001159 0.003180 0.000598 -0.000023 -0.000481 -0.004146 31 32 33 34 35 36 1 S -0.009206 0.000086 -0.001411 0.028575 -0.000100 0.049465 2 F -0.000000 0.000008 0.000005 -0.022230 -0.010124 -0.000282 3 F -0.000000 0.000255 0.000071 -0.003127 -0.002305 0.030999 4 O 0.000000 -0.000349 -0.000410 0.005607 -0.000347 0.014187 5 H 0.000005 -0.000455 -0.004172 -0.023534 0.000318 0.003612 6 N 0.000000 -0.017537 -0.000620 -0.000422 -0.000012 -0.000708 7 N 0.000000 -0.044276 -0.008596 0.000923 -0.000505 -0.007908 8 N 0.000000 0.023589 -0.015286 0.018032 -0.000513 -0.007267 9 N -0.002210 -0.000009 0.000164 -0.001098 0.000022 -0.055270 10 N -0.129224 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.397508 -0.011391 0.000768 0.000383 -0.000114 12 C 0.000000 -0.014916 0.390109 -0.006419 0.000079 0.004108 13 C 0.000044 0.031034 0.058192 -0.085452 -0.000321 0.170838 14 C -0.000194 -0.012080 -0.001992 -0.114557 0.007655 -0.255923 15 C -0.000080 0.004776 -0.026874 -0.114470 -0.004127 -0.099227 16 C 0.000027 -0.006145 0.006025 0.451679 -0.002350 -0.006893 17 C 0.000002 0.005254 0.014289 -0.055982 -0.138698 0.016209 18 C 0.000000 -0.002317 0.000012 -0.045634 0.452935 0.014844 19 C -0.000013 -0.001972 -0.005056 0.075895 -0.057219 0.045429 20 C -0.000010 -0.008108 -0.013026 0.059586 0.042612 0.107822 21 C -0.000113 0.000994 -0.003618 0.068188 -0.001544 0.157986 22 C 0.004344 0.000389 0.003553 0.034628 -0.000643 -0.035799 23 C -0.000429 0.000036 0.000621 -0.010942 -0.000001 -0.045177 24 C 0.073542 0.000093 -0.001350 0.001509 -0.000232 -0.021999 25 C -0.874654 0.000005 -0.000228 0.000220 -0.000029 0.038679 26 C -0.549434 0.000002 -0.000064 -0.000546 -0.000011 0.015051 27 C 0.645026 0.000000 -0.000008 -0.000056 -0.000000 0.002730 28 C -3.342495 0.000000 -0.000004 0.000015 -0.000000 0.003215 29 C -0.141790 -0.000000 0.000011 -0.000020 0.000006 -0.023565 30 C -0.083415 -0.000004 -0.000053 0.000804 0.000008 0.000207 31 C 11.197943 -0.000000 -0.000000 -0.000000 0.000000 0.000100 32 H -0.000000 0.621182 0.003038 0.000018 -0.000156 0.000280 33 H -0.000000 0.003038 0.598059 -0.001235 -0.000007 -0.000126 34 H -0.000000 0.000018 -0.001235 0.723062 0.001451 -0.002964 35 H 0.000000 -0.000156 -0.000007 0.001451 0.662561 -0.000213 36 H 0.000100 0.000280 -0.000126 -0.002964 -0.000213 0.869520 37 H 0.002756 -0.000000 0.000226 -0.000424 0.000000 -0.003066 38 H 0.007223 0.000000 -0.000015 0.000007 -0.000000 0.001474 39 H -0.071248 -0.000000 0.000000 -0.000000 0.000000 -0.000092 40 H -0.048691 0.000000 0.000000 -0.000003 0.000000 0.000203 41 H 0.004447 -0.000001 -0.000025 0.000188 -0.000003 -0.008731 42 H 0.000009 -0.001309 0.008101 0.004992 -0.000067 -0.039716 43 H 0.000004 0.000903 -0.010586 -0.005846 0.000019 0.003660 37 38 39 40 41 42 1 S -0.202391 0.003775 0.000165 -0.000468 0.010959 0.009650 2 F -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000067 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000052 -0.018470 4 O 0.003002 -0.000275 0.000004 0.000003 -0.000240 0.006841 5 H 0.002012 -0.000178 0.000007 0.000004 -0.000433 -0.003179 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.004137 7 N 0.000032 -0.000003 0.000000 -0.000000 0.000048 0.023555 8 N 0.000079 -0.000008 -0.000000 -0.000001 0.000094 0.011333 9 N 0.008368 0.005120 -0.000452 0.000473 -0.023402 0.001382 10 N 0.000003 0.000054 -0.001486 -0.001141 -0.000118 -0.000000 11 C -0.000015 0.000001 -0.000000 0.000000 0.000003 0.004045 12 C -0.000014 -0.000017 0.000000 0.000001 -0.000083 -0.022251 13 C -0.002310 0.000855 -0.000021 0.000073 -0.003670 0.099004 14 C 0.032890 -0.012005 0.000530 0.001239 -0.022606 -0.111118 15 C 0.002696 -0.000642 0.000020 0.000258 -0.007550 -0.215622 16 C 0.002124 -0.000380 0.000011 0.000013 0.000301 0.017846 17 C 0.000342 -0.000090 0.000003 0.000018 -0.000439 -0.003133 18 C 0.000099 0.000000 -0.000001 -0.000010 0.000021 0.013475 19 C 0.000018 -0.000047 0.000002 -0.000048 0.001568 -0.019923 20 C -0.000025 0.000142 -0.000014 -0.000266 0.005236 0.120749 21 C 0.013810 -0.002658 0.000416 0.002386 -0.023500 0.197251 22 C 0.092300 -0.101051 0.009435 0.004308 0.030384 0.142203 23 C 0.651113 -0.134932 0.019699 0.007100 -0.028056 -0.004860 24 C -0.273681 0.036627 0.012594 0.006708 0.002523 0.023462 25 C -0.038434 -0.115265 0.056999 0.023684 -0.071692 -0.001344 26 C -0.048400 0.584532 -0.040912 -0.011550 0.014379 -0.000137 27 C -0.030564 0.066398 0.387619 0.027152 -0.015655 -0.000238 28 C -0.006101 0.074145 -0.061319 -0.041949 0.019618 0.000049 29 C 0.037492 -0.103275 0.053142 0.444658 -0.008441 0.000315 30 C -0.034131 0.067309 -0.039575 -0.083277 0.475338 0.001785 31 C 0.002756 0.007223 -0.071248 -0.048691 0.004447 0.000009 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.001309 33 H 0.000226 -0.000015 0.000000 0.000000 -0.000025 0.008101 34 H -0.000424 0.000007 -0.000000 -0.000003 0.000188 0.004992 35 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 -0.000067 36 H -0.003066 0.001474 -0.000092 0.000203 -0.008731 -0.039716 37 H 0.785164 -0.053719 0.003464 0.000113 -0.003548 -0.000039 38 H -0.053719 0.705604 -0.018990 0.000824 0.000822 0.000016 39 H 0.003464 -0.018990 0.610425 0.000030 0.000849 -0.000001 40 H 0.000113 0.000824 0.000030 0.606709 -0.017035 -0.000010 41 H -0.003548 0.000822 0.000849 -0.017035 0.667637 0.000435 42 H -0.000039 0.000016 -0.000001 -0.000010 0.000435 0.738783 43 H 0.000392 0.000079 -0.000004 0.000009 -0.000322 -0.065962 43 1 S -0.022100 2 F -0.000098 3 F 0.003541 4 O 0.002868 5 H -0.004674 6 N -0.001534 7 N 0.007694 8 N -0.055640 9 N -0.003102 10 N 0.000000 11 C -0.008188 12 C 0.002093 13 C 0.527747 14 C 0.011634 15 C 0.034618 16 C -0.018556 17 C 0.002346 18 C -0.004852 19 C -0.000414 20 C -0.049617 21 C -0.031982 22 C -0.057009 23 C 0.027946 24 C -0.013232 25 C 0.001159 26 C 0.003180 27 C 0.000598 28 C -0.000023 29 C -0.000481 30 C -0.004146 31 C 0.000004 32 H 0.000903 33 H -0.010586 34 H -0.005846 35 H 0.000019 36 H 0.003660 37 H 0.000392 38 H 0.000079 39 H -0.000004 40 H 0.000009 41 H -0.000322 42 H -0.065962 43 H 0.630105 Mulliken charges: 1 1 S -0.523609 2 F -0.342036 3 F -0.319505 4 O -0.471982 5 H 0.317982 6 N -0.475231 7 N -0.354142 8 N 0.189133 9 N -0.219763 10 N -0.288398 11 C 0.300759 12 C 0.340628 13 C -0.249556 14 C 1.179889 15 C 1.167424 16 C -0.141008 17 C -0.248929 18 C 0.326946 19 C -0.819713 20 C -0.441292 21 C -0.353037 22 C 0.668104 23 C 0.839667 24 C -0.409655 25 C 0.653436 26 C -0.363547 27 C -0.379167 28 C 0.891254 29 C -0.300255 30 C -0.051230 31 C -0.682266 32 H 0.020184 33 H 0.023676 34 H 0.018819 35 H 0.051479 36 H 0.064424 37 H 0.058379 38 H -0.011460 39 H 0.078701 40 H 0.078479 41 H 0.000750 42 H 0.077895 43 H 0.097775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.523609 2 F -0.342036 3 F -0.319505 4 O -0.154000 6 N -0.475231 7 N -0.354142 8 N 0.189133 9 N -0.219763 10 N -0.288398 11 C 0.320943 12 C 0.364304 13 C -0.073887 14 C 1.179889 15 C 1.167424 16 C -0.122189 17 C -0.248929 18 C 0.378425 19 C -0.819713 20 C -0.441292 21 C -0.288613 22 C 0.668104 23 C 0.898046 24 C -0.409655 25 C 0.653436 26 C -0.375008 27 C -0.300465 28 C 0.891254 29 C -0.221776 30 C -0.050480 31 C -0.682266 Electronic spatial extent (au): = 102095.4344 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0517 Y= -13.6483 Z= 11.6842 Tot= 17.9973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -186.9303 YY= -393.9475 ZZ= -129.4548 XY= -10.1453 XZ= 51.3100 YZ= -19.2502 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 49.8473 YY= -157.1700 ZZ= 107.3227 XY= -10.1453 XZ= 51.3100 YZ= -19.2502 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1184.3656 YYY= -6752.1531 ZZZ= -4789.7127 XYY= -621.8675 XXY= -1443.5194 XXZ= -1149.5272 XZZ= 191.9983 YZZ= -2083.9021 YYZ= -2121.2952 XYZ= 255.2367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8139.1700 YYYY= -95119.5057 ZZZZ= -110095.3150 XXXY= -8585.3845 XXXZ= -5474.4022 YYYX= -11792.9256 YYYZ= -40734.5089 ZZZX= 209.7241 ZZZY= -50625.0000 XXYY= -12972.0860 XXZZ= -12466.1272 YYZZ= -35491.8591 XXYZ= -9110.3064 YYXZ= -842.0613 ZZXY= 722.3823 N-N= 2.787718734842D+03 E-N=-9.687325405211D+03 KE= 1.748972582605D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\05-Apr-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413_B3LYP_m ethanol_UV\\0,1\S,0,2.176907,5.333946,7.729721\F,0,-0.350511,7.448514, 1.367935\F,0,2.902434,10.173572,4.808661\O,0,2.671203,5.922598,5.01429 3\H,0,1.722963,5.726707,4.969842\N,0,5.256294,6.050388,1.667012\N,0,4. 96032,8.130627,2.527985\N,0,4.756946,7.180637,3.485279\N,0,1.853779,7. 720681,8.754306\N,0,-0.05151,9.152095,15.999179\C,0,5.255743,7.400083, 1.463871\C,0,4.935178,5.952831,2.948355\C,0,4.377396,7.547846,4.835488 \C,0,2.858727,7.325538,5.114173\C,0,1.977444,8.111029,4.077989\C,0,1.1 6953,7.414273,3.169075\C,0,0.428354,8.136691,2.241248\C,0,0.421202,9.5 34882,2.22026\C,0,1.247303,10.222936,3.098967\C,0,2.01061,9.506259,3.9 8435\C,0,2.50295,7.840379,6.462027\C,0,2.170152,7.117723,7.592269\C,0, 1.760368,5.49257,9.363586\C,0,1.630398,6.842627,9.74477\C,0,1.271558,7 .317343,11.095022\C,0,1.088394,6.424428,12.164594\C,0,0.748243,6.89150 7,13.427563\C,0,0.585672,8.270618,13.641278\C,0,0.768334,9.172803,12.5 78622\C,0,1.107963,8.695543,11.320507\C,0,0.234187,8.756814,14.942428\ H,0,5.48499,7.855741,0.510213\H,0,4.821788,5.044176,3.520419\H,0,1.137 896,6.332752,3.132986\H,0,-0.268762,10.037032,1.542785\H,0,2.502327,8. 917308,6.586356\H,0,1.621873,4.613963,9.977632\H,0,1.212911,5.356978,1 2.02393\H,0,0.609446,6.195976,14.247267\H,0,0.643224,10.236876,12.7442 64\H,0,1.249257,9.38596,10.497896\H,0,4.629143,8.596417,4.972603\H,0,4 .942375,6.938331,5.543991\\Version=ES64L-G16RevA.03\HF=-1755.1770046\R MSD=4.150e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 13 hours 33 minutes 21.3 seconds. Elapsed time: 0 days 3 hours 24 minutes 36.9 seconds. File lengths (MBytes): RWF= 4593 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 5 01:27:33 2023.