Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_dmso_UV.com Output=isavuconazole_2113413_APF_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-124816.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= 124818. 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_APF_dmso_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dmso) ---------------------------------------------------------------------- 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=21,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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_APF_dmso_UV --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1903 5.35445 7.7221 F -0.34402 7.42976 1.43463 F 2.93437 10.16115 4.81204 O 2.70472 5.92875 5.03717 H 1.75843 5.73754 4.98043 N 5.19313 6.07201 1.65174 N 4.91934 8.13914 2.531 N 4.74613 7.19124 3.47999 N 1.87058 7.72701 8.74713 N -0.08399 9.14492 15.95769 C 5.18516 7.41736 1.45716 C 4.90883 5.96911 2.93771 C 4.39826 7.54754 4.83317 C 2.89325 7.32113 5.12924 C 2.00271 8.10324 4.10909 C 1.18829 7.40211 3.21387 C 0.43496 8.11758 2.29448 C 0.41984 9.51366 2.27766 C 1.25368 10.20674 3.14048 C 2.035 9.49576 4.01257 C 2.54004 7.84362 6.46713 C 2.19076 7.12212 7.59176 C 1.76629 5.5025 9.34409 C 1.63844 6.84937 9.72897 C 1.27164 7.31908 11.0741 C 1.08881 6.42655 12.1394 C 0.74013 6.89174 13.3978 C 0.56973 8.2671 13.60734 C 0.75236 9.16908 12.54899 C 1.10045 8.69342 11.29558 C 0.20934 8.75104 14.90369 H 5.38707 7.87977 0.5002 H 4.81297 5.05865 3.51114 H 1.16259 6.31952 3.17675 H -0.28793 10.01182 1.61468 H 2.54959 8.92149 6.59273 H 1.6205 4.61941 9.95162 H 1.22084 5.35926 12.00007 H 0.60074 6.19638 14.21806 H 0.62039 10.2328 12.71409 H 1.24289 9.383 10.4713 H 4.65338 8.59555 4.97412 H 4.97505 6.93255 5.52805 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190301 5.354455 7.722096 2 9 0 -0.344022 7.429763 1.434628 3 9 0 2.934374 10.161149 4.812041 4 8 0 2.704716 5.928745 5.037168 5 1 0 1.758428 5.737537 4.980427 6 7 0 5.193133 6.072006 1.651738 7 7 0 4.919343 8.139144 2.531001 8 7 0 4.746134 7.191237 3.479993 9 7 0 1.870575 7.727008 8.747129 10 7 0 -0.083990 9.144921 15.957688 11 6 0 5.185163 7.417356 1.457157 12 6 0 4.908825 5.969111 2.937706 13 6 0 4.398262 7.547544 4.833168 14 6 0 2.893249 7.321125 5.129242 15 6 0 2.002714 8.103240 4.109092 16 6 0 1.188287 7.402111 3.213869 17 6 0 0.434955 8.117577 2.294479 18 6 0 0.419835 9.513665 2.277663 19 6 0 1.253676 10.206735 3.140483 20 6 0 2.034997 9.495756 4.012571 21 6 0 2.540037 7.843622 6.467132 22 6 0 2.190756 7.122119 7.591763 23 6 0 1.766285 5.502501 9.344090 24 6 0 1.638439 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088806 6.426553 12.139404 27 6 0 0.740125 6.891739 13.397803 28 6 0 0.569732 8.267104 13.607342 29 6 0 0.752362 9.169077 12.548994 30 6 0 1.100447 8.693416 11.295580 31 6 0 0.209337 8.751043 14.903689 32 1 0 5.387070 7.879767 0.500198 33 1 0 4.812969 5.058651 3.511143 34 1 0 1.162590 6.319518 3.176750 35 1 0 -0.287931 10.011815 1.614677 36 1 0 2.549586 8.921494 6.592728 37 1 0 1.620498 4.619410 9.951621 38 1 0 1.220843 5.359260 12.000070 39 1 0 0.600740 6.196377 14.218062 40 1 0 0.620393 10.232799 12.714087 41 1 0 1.242892 9.383004 10.471304 42 1 0 4.653379 8.595549 4.974116 43 1 0 4.975050 6.932545 5.528045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089566 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952389 4.244605 0.000000 5 H 2.801788 4.456076 4.580343 0.967079 0.000000 6 N 6.810369 5.705324 5.640088 4.204031 4.794709 7 N 6.492275 5.422939 3.637547 4.008904 4.664632 8 N 5.282186 5.490911 3.725212 2.861130 3.645673 9 N 2.604213 7.646271 4.747802 4.206347 4.261293 10 N 9.346925 14.626300 11.591751 11.720854 11.640663 11 C 7.243909 5.529245 4.883615 4.602723 5.194010 12 C 5.537017 5.655541 4.998477 3.044251 3.761826 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329387 4.913441 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365823 2.466285 2.532874 16 C 5.051835 2.348283 3.635280 2.791914 2.493310 17 C 6.338384 1.348791 4.094069 4.179132 3.824982 18 C 7.076399 2.374202 3.628390 5.068254 4.832795 19 C 6.738922 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071099 1.375056 3.771192 3.890687 21 C 2.809484 5.815081 2.875023 2.395552 2.693845 22 C 1.772462 6.665587 4.185155 2.866052 2.987148 23 C 1.683025 8.409954 6.603552 4.428534 4.369995 24 C 2.562588 8.547694 6.068235 4.898722 4.878443 25 C 3.992441 9.774558 7.074983 6.358556 6.314352 26 C 4.677103 10.846735 8.428735 7.300735 7.223163 27 C 6.056394 12.024242 9.445585 8.642175 8.556947 28 C 6.763571 12.235647 9.302487 9.136409 9.068372 29 C 6.318066 11.302938 8.099742 8.410646 8.370833 30 C 5.010612 10.045978 6.895927 7.027432 7.003665 31 C 8.187570 13.545021 10.547776 10.561274 10.485801 32 H 8.291703 5.824181 5.460074 5.620107 6.150499 33 H 4.969710 6.043893 5.590791 2.744184 3.456863 34 H 4.758961 2.556856 4.535584 2.447859 1.986700 35 H 8.070514 2.588930 4.541881 6.110715 5.812513 36 H 3.758766 6.099527 2.203555 3.376445 3.655548 37 H 2.415729 9.181318 7.671533 5.200167 5.097254 38 H 4.386449 10.879538 8.812610 7.142002 7.050353 39 H 6.740409 12.877500 10.470840 9.422694 9.321195 40 H 7.154217 11.662474 8.234195 9.044577 9.017317 41 H 4.968394 9.380563 5.957674 6.602929 6.610971 42 H 4.911501 6.233863 2.330740 3.303499 4.068048 43 H 3.880600 6.730217 3.885988 2.530413 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007684 6.935783 6.024833 0.000000 10 N 15.554775 14.363873 13.521829 7.604141 0.000000 11 C 1.359372 1.320901 2.082244 8.014117 15.524621 12 C 1.321034 2.207841 1.346898 6.787530 14.301535 13 C 3.595904 2.433411 1.441892 4.662671 12.099469 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655148 12.075954 16 C 4.499803 3.863975 3.574012 5.584625 12.925208 17 C 5.218978 4.490673 4.566160 6.621951 13.711602 18 C 5.917869 4.711588 5.055307 6.866643 13.694265 19 C 5.901836 4.252472 4.626636 6.161501 12.930489 20 C 5.222013 3.514953 3.597876 5.056831 12.136680 21 C 5.776293 4.608856 3.770341 2.379110 9.932248 22 C 6.738019 5.838736 4.841631 1.342862 8.902522 23 C 8.440373 7.956874 6.791094 2.305574 7.773701 24 C 8.858994 8.014896 6.987440 1.337213 6.858081 25 C 10.281737 9.325380 8.352176 2.437192 5.387105 26 C 11.267757 10.484626 9.431129 3.716164 4.831591 27 C 12.588538 11.709367 10.700503 4.858432 3.508419 28 C 13.005028 11.900455 11.007408 5.060194 2.592690 29 C 12.168093 10.898838 10.104892 4.217125 3.509881 30 C 10.799331 9.576483 8.753912 2.832251 4.831356 31 C 14.409360 13.252999 12.390172 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151465 3.234414 2.133860 6.572166 13.985503 34 H 4.316503 4.223887 3.700492 5.788903 13.148735 35 H 6.750225 5.609122 6.064394 7.794316 14.370632 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152148 8.850791 7.633208 3.342231 7.710925 38 H 11.107433 10.538972 9.400826 4.075538 5.629970 39 H 13.379762 12.609999 11.553362 5.821204 3.491284 40 H 12.672715 11.249871 10.561313 4.855790 3.492933 41 H 10.215276 8.838093 8.121267 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768017 11.974278 43 H 3.976662 3.231293 2.076979 4.542184 11.801099 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563797 0.000000 16 C 4.365923 3.996518 3.598224 2.565562 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398102 18 C 5.270303 5.757652 5.120949 4.365376 2.801595 19 C 5.105958 5.599883 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590863 1.396230 21 C 5.681395 4.645621 2.492088 1.479091 2.432380 22 C 6.832791 5.511585 3.558640 2.568484 3.623114 23 C 8.806765 7.150877 5.608736 4.726773 5.850209 24 C 9.018021 7.588907 5.663295 4.791093 5.769565 25 C 10.383200 9.014009 6.984063 6.162054 7.047033 26 C 11.483564 9.973617 8.098778 7.293740 8.254236 27 C 12.752006 11.297917 9.336221 8.555081 9.452091 28 C 13.025025 11.745196 9.600080 8.841481 9.607135 29 C 12.072576 10.949558 8.686537 7.940469 8.598333 30 C 10.728830 9.580169 7.345160 6.566662 7.266912 31 C 14.399541 13.153292 10.973190 10.236594 10.961714 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379698 4.186239 34 H 4.510359 3.770173 3.836840 2.794749 2.180994 35 H 6.058943 6.715663 6.196105 5.450861 3.887392 36 H 5.965131 5.257543 2.898516 2.195695 2.671527 37 H 9.627630 7.863192 6.518321 5.672257 6.813098 38 H 11.450092 9.803039 8.139353 7.338538 8.390964 39 H 13.614273 12.077155 10.213866 9.440726 10.382338 40 H 12.469255 11.495534 9.142854 8.436444 8.971721 41 H 10.032952 9.047034 6.716685 5.959249 6.533978 42 H 3.746990 3.333226 1.087780 2.178595 2.831371 43 H 4.105036 2.764498 1.092594 2.154979 3.495531 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398043 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983568 4.278507 3.001580 22 C 4.499922 5.668773 6.090592 5.496078 4.297561 23 C 6.443773 7.635973 8.236307 7.802392 6.666587 24 C 6.553980 7.637299 8.006584 7.404597 6.311718 25 C 7.861109 8.855469 9.105989 8.442815 7.428714 26 C 8.979242 10.010476 10.355275 9.762046 8.738461 27 C 10.206559 11.174955 11.429549 10.791920 9.825486 28 C 10.447732 11.314654 11.399035 10.667009 9.783467 29 C 9.510876 10.313170 10.282488 9.478825 8.638425 30 C 8.184695 9.044020 9.080687 8.295735 7.386430 31 C 11.808042 12.627128 12.650788 11.898853 11.068156 32 H 5.022145 5.272518 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377166 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692915 37 H 7.302570 8.501442 9.180684 8.817276 7.695640 38 H 9.020622 10.120496 10.603108 10.099078 9.031810 39 H 11.085633 12.078507 12.393960 11.799240 10.821046 40 H 9.929222 10.633757 10.463093 9.594562 8.846509 41 H 7.523116 8.313515 8.235912 7.376963 6.508101 42 H 4.065664 5.020360 5.102616 4.185225 2.931018 43 H 4.462676 5.698483 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788988 2.423631 0.000000 24 C 3.527177 2.224205 1.406605 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988949 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794416 29 C 6.476238 5.552761 4.974257 3.757488 2.422286 30 C 5.109646 4.168454 3.799157 2.478752 1.402558 31 C 8.799493 7.748785 6.624670 5.695299 4.224310 32 H 6.611445 7.815417 9.847634 10.014196 11.360390 33 H 4.654047 5.271182 6.595647 7.207334 8.651520 34 H 3.879029 4.603654 6.250444 6.590806 7.961099 35 H 6.020364 7.086592 9.181369 8.919285 9.958099 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835572 3.486786 1.081757 2.241122 2.944463 38 H 6.206910 4.845779 2.715190 2.748223 2.168154 39 H 8.157892 6.876990 5.059206 4.653514 3.405156 40 H 6.958279 6.195206 5.919938 4.625466 3.406386 41 H 4.481705 3.781773 4.074660 2.669609 2.150343 42 H 2.694570 3.884274 6.082675 5.894710 7.090507 43 H 2.764278 3.470902 5.186849 5.365411 6.680069 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430410 1.402501 0.000000 30 C 2.418851 2.791991 2.409905 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492318 13.744763 13.969753 12.973678 11.643772 33 H 9.496706 10.848701 11.411944 10.726923 9.359049 34 H 8.963597 10.245772 10.627409 9.804450 8.458998 35 H 11.203543 12.232491 12.149223 11.015975 9.868417 36 H 6.254936 7.328240 7.317982 6.226429 4.926341 37 H 2.887015 4.220747 5.270112 5.310318 4.321366 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084335 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291687 9.443253 9.555974 8.539651 7.252159 43 H 7.685635 8.936965 9.298544 8.492755 7.167822 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830327 4.165823 0.000000 34 H 12.014246 5.238754 3.876451 0.000000 35 H 13.357944 6.163873 7.358641 4.263466 0.000000 36 H 8.635849 6.801135 5.435129 4.512532 5.832778 37 H 6.601874 10.683931 7.201705 6.999923 10.110626 38 H 4.578028 12.488293 9.222560 8.875611 11.479506 39 H 2.673873 14.626091 11.561808 11.056284 13.198205 40 H 2.675617 13.320550 11.359739 10.323204 11.138707 41 H 4.594959 10.902151 8.938083 7.912137 9.009920 42 H 10.879803 4.589835 3.830849 4.538331 6.140699 43 H 10.673409 5.132858 2.757833 4.520978 7.245366 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610175 2.214327 0.000000 39 H 8.328864 4.661464 2.450465 0.000000 40 H 6.550751 6.335737 4.962030 4.307555 0.000000 41 H 4.118712 4.806712 4.304431 4.960357 2.477848 42 H 2.674339 7.055750 8.462854 10.374509 8.879905 43 H 3.312453 6.014286 7.645679 9.756686 9.027398 41 42 43 41 H 0.000000 42 H 6.516946 0.000000 43 H 6.661048 1.782103 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): 0.3149170 0.0583585 0.0551926 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 2801.6052170745 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.01D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.07D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2681 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2455 2232. EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02387 SCF Done: E(RAPF) = -1753.94386538 A.U. after 22 cycles NFock= 22 Conv=0.23D-08 -V/T= 2.0034 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 0.11849344D+03 **** Warning!!: The smallest alpha delta epsilon is 0.36262357D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2681 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2455 2232. 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 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 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 -0.3118 1.3340 -2.3655 7.4726 0.1614 2 0.1297 -0.4256 1.0364 1.2720 0.0448 3 -0.2603 0.3572 -1.1134 1.4351 0.0700 4 0.5535 0.1194 -1.7502 3.3838 0.2044 5 0.0437 0.2010 -0.1135 0.0552 0.0037 6 -0.0510 0.2461 0.2793 0.1412 0.0095 7 0.1232 0.0506 -0.4880 0.2559 0.0182 8 -0.0258 -0.0366 0.2005 0.0422 0.0033 9 0.0369 -0.0729 0.0177 0.0070 0.0006 10 -0.3264 -0.0971 0.7660 0.7027 0.0585 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0102 -0.0435 0.0768 0.0079 0.1625 2 -0.0070 0.0226 -0.0545 0.0035 0.0445 3 0.0189 -0.0261 0.0814 0.0077 0.0699 4 -0.0502 -0.0109 0.1584 0.0277 0.2041 5 -0.0046 -0.0202 0.0114 0.0006 0.0038 6 0.0054 -0.0248 -0.0282 0.0014 0.0096 7 -0.0131 -0.0055 0.0521 0.0029 0.0182 8 0.0024 0.0044 -0.0240 0.0006 0.0034 9 -0.0041 0.0087 -0.0020 0.0001 0.0005 10 0.0415 0.0121 -0.0957 0.0110 0.0588 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.5325 -0.4122 -0.3382 2 -0.8791 0.1801 0.2065 3 1.6122 -0.2763 -0.3832 4 2.0794 -1.3867 0.5851 5 0.7657 -0.1491 0.0322 6 0.0529 0.2106 -0.1610 7 0.8731 -0.3804 0.1604 8 -0.5053 0.0020 0.5811 9 -0.0543 -0.0532 0.1098 10 -1.4962 0.8887 -0.7173 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0717 -1.4133 1.9099 0.0278 0.2650 0.7667 2 -0.0520 0.6826 -1.3365 -0.0123 -0.1696 -0.6026 3 0.1379 -0.7537 2.1140 0.2210 0.2831 0.9420 4 -0.4729 -0.1939 5.1698 -0.7731 -0.1856 2.2045 5 -0.1862 -0.5296 -0.5223 -0.0769 0.2215 -0.2637 6 0.0693 -0.5542 -0.8552 -0.0396 -0.0078 -0.8326 7 -0.0926 -0.1576 1.9925 -0.1992 -0.0982 0.6246 8 0.0810 0.1226 -0.5807 -0.0048 -0.1281 -0.3104 9 -0.0316 0.2551 -0.1030 -0.0075 0.0062 0.0200 10 0.5540 0.3229 -2.1459 0.6023 -0.0892 -1.1172 <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 61.2439 -51.6526 154.8295 54.8069 87.01 2 -17.9557 -10.2970 14.5560 -4.5655 91.07 3 6.9120 -3.8596 60.4946 21.1823 87.44 4 -65.0895 1.1213 91.4436 9.1585 89.53 5 24.8259 -3.7254 -21.9242 -0.2746 90.36 6 0.8065 -2.6355 -1.0515 -0.9602 92.29 7 -1.5335 -2.9810 -2.0342 -2.1829 91.09 8 -39.5625 -47.8013 -3.0475 -30.1371 143.37 9 -2.1315 -0.2762 -0.3084 -0.9054 110.48 10 64.6217 50.6382 -17.1029 32.7190 84.97 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) 1 337.8883 388.8774 -565.6999 53.6886 2 80.6395 54.1984 -151.3160 -5.4927 3 296.7066 69.7905 -301.7153 21.5939 4 -813.9548 117.1050 724.2187 9.1230 5 -23.6409 21.1931 2.5858 0.0460 6 1.9106 -36.6544 31.7931 -0.9835 7 -76.0692 13.6241 55.3351 -2.3700 8 -9.2202 0.0525 -82.3931 -30.5203 9 1.4181 -2.7418 -1.3743 -0.8993 10 -345.3269 61.0214 388.5471 34.7472 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0032 -0.0580 -0.1818 0.2430 0.1620 2 -0.0009 -0.0096 -0.0565 0.0670 0.0447 3 -0.0049 -0.0093 -0.0906 0.1049 0.0699 4 -0.0278 -0.0013 -0.2773 0.3063 0.2042 5 -0.0002 -0.0041 -0.0013 0.0056 0.0037 6 -0.0003 -0.0061 -0.0079 0.0143 0.0095 7 -0.0016 -0.0003 -0.0254 0.0273 0.0182 8 -0.0001 -0.0002 -0.0048 0.0050 0.0034 9 -0.0002 -0.0006 -0.0000 0.0008 0.0005 10 -0.0135 -0.0012 -0.0733 0.0880 0.0587 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8819 eV 1405.92 nm f=0.1614 =0.000 107 ->109 0.11551 108 ->109 0.76909 108 <-109 -0.33252 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.91145722 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 1.4371 eV 862.75 nm f=0.0448 =0.000 107 ->109 0.69575 108 ->109 -0.12997 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9902 eV 622.98 nm f=0.0700 =0.000 105 ->109 -0.14126 106 ->109 0.68794 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4652 eV 502.93 nm f=0.2044 =0.000 105 ->109 0.67148 106 ->109 0.13075 108 ->110 -0.13195 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.7059 eV 458.21 nm f=0.0037 =0.000 104 ->109 0.60033 108 ->110 0.36779 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7336 eV 453.56 nm f=0.0095 =0.000 104 ->109 -0.35531 105 ->109 0.15366 108 ->110 0.58570 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9017 eV 427.29 nm f=0.0182 =0.000 103 ->109 0.70364 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2214 eV 384.88 nm f=0.0033 =0.000 99 ->109 -0.17183 100 ->109 0.65819 101 ->109 0.17876 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2683 eV 379.36 nm f=0.0006 =0.000 102 ->109 0.70360 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3986 eV 364.81 nm f=0.0585 =0.000 98 ->109 -0.10288 99 ->109 0.15023 100 ->109 -0.13275 101 ->109 0.65812 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03240 -24.74619 -24.73787 -19.21563 -14.45527 Alpha occ. eigenvalues -- -14.40117 -14.38900 -14.37004 -14.35788 -10.32148 Alpha occ. eigenvalues -- -10.31029 -10.29241 -10.29164 -10.28842 -10.28210 Alpha occ. eigenvalues -- -10.27951 -10.27360 -10.26852 -10.26551 -10.26040 Alpha occ. eigenvalues -- -10.25391 -10.25341 -10.24363 -10.23964 -10.23898 Alpha occ. eigenvalues -- -10.23623 -10.23171 -10.21823 -10.20786 -10.17885 Alpha occ. eigenvalues -- -8.06424 -6.00964 -6.00596 -6.00476 -1.25639 Alpha occ. eigenvalues -- -1.24304 -1.12058 -1.10222 -1.03558 -0.94870 Alpha occ. eigenvalues -- -0.94305 -0.91693 -0.89553 -0.87897 -0.86928 Alpha occ. eigenvalues -- -0.86653 -0.83523 -0.80176 -0.79976 -0.77117 Alpha occ. eigenvalues -- -0.76218 -0.74729 -0.69795 -0.68775 -0.66029 Alpha occ. eigenvalues -- -0.65701 -0.64161 -0.63459 -0.62918 -0.61859 Alpha occ. eigenvalues -- -0.60538 -0.59072 -0.57497 -0.57142 -0.55601 Alpha occ. eigenvalues -- -0.55050 -0.53975 -0.52778 -0.51883 -0.51651 Alpha occ. eigenvalues -- -0.50213 -0.49288 -0.48960 -0.48270 -0.47923 Alpha occ. eigenvalues -- -0.47786 -0.46560 -0.46275 -0.45763 -0.45527 Alpha occ. eigenvalues -- -0.44651 -0.44411 -0.43938 -0.43391 -0.43193 Alpha occ. eigenvalues -- -0.42790 -0.41081 -0.40667 -0.39835 -0.39494 Alpha occ. eigenvalues -- -0.39120 -0.38682 -0.37896 -0.36799 -0.36303 Alpha occ. eigenvalues -- -0.35840 -0.34558 -0.34406 -0.33581 -0.33306 Alpha occ. eigenvalues -- -0.31623 -0.30923 -0.29759 -0.29005 -0.27839 Alpha occ. eigenvalues -- -0.27086 -0.25073 -0.20504 Alpha virt. eigenvalues -- -0.16878 -0.09027 -0.04338 -0.03144 -0.01603 Alpha virt. eigenvalues -- -0.01402 -0.01029 -0.00657 0.00093 0.00431 Alpha virt. eigenvalues -- 0.00772 0.01095 0.01392 0.01617 0.01930 Alpha virt. eigenvalues -- 0.02127 0.02751 0.02980 0.03383 0.03610 Alpha virt. eigenvalues -- 0.03899 0.04241 0.04650 0.04890 0.05366 Alpha virt. eigenvalues -- 0.05501 0.05712 0.05980 0.06562 0.06610 Alpha virt. eigenvalues -- 0.07075 0.07230 0.07381 0.07860 0.08189 Alpha virt. eigenvalues -- 0.08341 0.08515 0.08945 0.09131 0.09320 Alpha virt. eigenvalues -- 0.09593 0.09962 0.10559 0.10623 0.10735 Alpha virt. eigenvalues -- 0.11075 0.11287 0.11419 0.11483 0.11970 Alpha virt. eigenvalues -- 0.12159 0.12312 0.12686 0.12950 0.12992 Alpha virt. eigenvalues -- 0.13234 0.13263 0.13427 0.13667 0.13714 Alpha virt. eigenvalues -- 0.13923 0.14141 0.14310 0.14533 0.14802 Alpha virt. eigenvalues -- 0.14824 0.15090 0.15343 0.15610 0.15659 Alpha virt. eigenvalues -- 0.16025 0.16197 0.16360 0.16738 0.16865 Alpha virt. eigenvalues -- 0.17131 0.17314 0.17672 0.18048 0.18160 Alpha virt. eigenvalues -- 0.18566 0.18919 0.18997 0.19257 0.19352 Alpha virt. eigenvalues -- 0.19442 0.19782 0.20075 0.20293 0.20484 Alpha virt. eigenvalues -- 0.20901 0.21112 0.21181 0.21528 0.21582 Alpha virt. eigenvalues -- 0.21780 0.22315 0.22519 0.22779 0.23024 Alpha virt. eigenvalues -- 0.23282 0.23488 0.23569 0.23958 0.24099 Alpha virt. eigenvalues -- 0.24415 0.24559 0.24662 0.24843 0.25227 Alpha virt. eigenvalues -- 0.25457 0.25611 0.25738 0.26132 0.26231 Alpha virt. eigenvalues -- 0.26407 0.26543 0.26872 0.26973 0.27268 Alpha virt. eigenvalues -- 0.27418 0.27712 0.28021 0.28427 0.28672 Alpha virt. eigenvalues -- 0.28738 0.28782 0.29169 0.29354 0.29616 Alpha virt. eigenvalues -- 0.29822 0.30178 0.30518 0.30737 0.31040 Alpha virt. eigenvalues -- 0.31069 0.31458 0.31632 0.31984 0.32264 Alpha virt. eigenvalues -- 0.32595 0.32949 0.33242 0.33308 0.34012 Alpha virt. eigenvalues -- 0.34301 0.34475 0.34813 0.35037 0.35332 Alpha virt. eigenvalues -- 0.35736 0.36050 0.36296 0.36453 0.36698 Alpha virt. eigenvalues -- 0.37091 0.37453 0.37727 0.37850 0.38318 Alpha virt. eigenvalues -- 0.38686 0.38879 0.39315 0.39566 0.40060 Alpha virt. eigenvalues -- 0.40584 0.41032 0.41248 0.41559 0.41636 Alpha virt. eigenvalues -- 0.41915 0.42662 0.42971 0.43220 0.43524 Alpha virt. eigenvalues -- 0.43758 0.44446 0.44540 0.44707 0.45081 Alpha virt. eigenvalues -- 0.45326 0.45715 0.46016 0.46408 0.47060 Alpha virt. eigenvalues -- 0.47109 0.47699 0.47726 0.48304 0.48717 Alpha virt. eigenvalues -- 0.48966 0.49181 0.49489 0.49899 0.50888 Alpha virt. eigenvalues -- 0.51055 0.51241 0.51547 0.51982 0.52450 Alpha virt. eigenvalues -- 0.52575 0.53058 0.53475 0.53846 0.54055 Alpha virt. eigenvalues -- 0.54491 0.55091 0.55248 0.55584 0.56365 Alpha virt. eigenvalues -- 0.56932 0.57050 0.57685 0.57886 0.58166 Alpha virt. eigenvalues -- 0.58326 0.58590 0.58862 0.58963 0.59586 Alpha virt. eigenvalues -- 0.59793 0.60211 0.60602 0.60994 0.61216 Alpha virt. eigenvalues -- 0.61948 0.62234 0.62284 0.62599 0.62872 Alpha virt. eigenvalues -- 0.63552 0.64142 0.64479 0.64701 0.65128 Alpha virt. eigenvalues -- 0.65333 0.65879 0.65996 0.66542 0.66957 Alpha virt. eigenvalues -- 0.67276 0.67454 0.68118 0.68315 0.68651 Alpha virt. eigenvalues -- 0.69020 0.69462 0.69564 0.70019 0.70239 Alpha virt. eigenvalues -- 0.70619 0.70982 0.71236 0.71437 0.71587 Alpha virt. eigenvalues -- 0.72605 0.72746 0.73469 0.73575 0.73657 Alpha virt. eigenvalues -- 0.74135 0.74285 0.74688 0.75090 0.75487 Alpha virt. eigenvalues -- 0.75711 0.75843 0.75899 0.76585 0.76932 Alpha virt. eigenvalues -- 0.77019 0.77292 0.77606 0.78106 0.78415 Alpha virt. eigenvalues -- 0.78767 0.79004 0.79575 0.79854 0.80043 Alpha virt. eigenvalues -- 0.80434 0.80674 0.81048 0.81439 0.81863 Alpha virt. eigenvalues -- 0.82087 0.82884 0.83231 0.83544 0.83846 Alpha virt. eigenvalues -- 0.84163 0.84509 0.85164 0.85347 0.85795 Alpha virt. eigenvalues -- 0.86057 0.86823 0.87120 0.87317 0.87815 Alpha virt. eigenvalues -- 0.88163 0.88479 0.88901 0.89039 0.89423 Alpha virt. eigenvalues -- 0.89569 0.89989 0.90127 0.90496 0.90822 Alpha virt. eigenvalues -- 0.91213 0.91258 0.91464 0.92058 0.92261 Alpha virt. eigenvalues -- 0.93033 0.93305 0.93892 0.94255 0.94574 Alpha virt. eigenvalues -- 0.94757 0.95109 0.95507 0.95692 0.96277 Alpha virt. eigenvalues -- 0.96424 0.96673 0.96817 0.97711 0.98287 Alpha virt. eigenvalues -- 0.98646 0.99356 0.99884 1.00396 1.00558 Alpha virt. eigenvalues -- 1.00827 1.01064 1.01785 1.02228 1.02709 Alpha virt. eigenvalues -- 1.03264 1.03598 1.04807 1.05109 1.05256 Alpha virt. eigenvalues -- 1.05735 1.05987 1.06567 1.06788 1.07087 Alpha virt. eigenvalues -- 1.08564 1.08870 1.09452 1.09795 1.10148 Alpha virt. eigenvalues -- 1.10358 1.10894 1.11468 1.11982 1.12441 Alpha virt. eigenvalues -- 1.12926 1.13172 1.13297 1.14678 1.15326 Alpha virt. eigenvalues -- 1.15548 1.16619 1.17289 1.18028 1.18627 Alpha virt. eigenvalues -- 1.18977 1.19650 1.19809 1.21012 1.21323 Alpha virt. eigenvalues -- 1.21864 1.21947 1.23003 1.23751 1.23865 Alpha virt. eigenvalues -- 1.24550 1.24970 1.25634 1.25818 1.26973 Alpha virt. eigenvalues -- 1.27703 1.27883 1.28216 1.29552 1.29818 Alpha virt. eigenvalues -- 1.30072 1.30663 1.31832 1.32028 1.32273 Alpha virt. eigenvalues -- 1.32306 1.32903 1.33384 1.34933 1.35594 Alpha virt. eigenvalues -- 1.36268 1.36394 1.36913 1.38957 1.39711 Alpha virt. eigenvalues -- 1.40329 1.40667 1.41250 1.41675 1.42451 Alpha virt. eigenvalues -- 1.42612 1.43298 1.43497 1.43934 1.45065 Alpha virt. eigenvalues -- 1.45367 1.45491 1.46013 1.46491 1.47584 Alpha virt. eigenvalues -- 1.48081 1.49091 1.49890 1.50175 1.50803 Alpha virt. eigenvalues -- 1.51456 1.51974 1.52527 1.53088 1.53840 Alpha virt. eigenvalues -- 1.54709 1.55270 1.55397 1.55830 1.56786 Alpha virt. eigenvalues -- 1.57206 1.57615 1.59242 1.59707 1.61418 Alpha virt. eigenvalues -- 1.62342 1.62482 1.63311 1.63990 1.64226 Alpha virt. eigenvalues -- 1.66863 1.67608 1.68001 1.69212 1.69386 Alpha virt. eigenvalues -- 1.70200 1.70850 1.71262 1.72960 1.73085 Alpha virt. eigenvalues -- 1.74150 1.74472 1.75062 1.76656 1.76818 Alpha virt. eigenvalues -- 1.77901 1.79123 1.79764 1.80566 1.80718 Alpha virt. eigenvalues -- 1.81395 1.82450 1.84064 1.84639 1.85793 Alpha virt. eigenvalues -- 1.86916 1.87071 1.87531 1.88399 1.89091 Alpha virt. eigenvalues -- 1.90724 1.91743 1.95641 1.96083 1.96771 Alpha virt. eigenvalues -- 1.97129 1.97629 1.98097 1.99424 1.99947 Alpha virt. eigenvalues -- 2.01074 2.02362 2.03380 2.04058 2.04510 Alpha virt. eigenvalues -- 2.04680 2.05967 2.06104 2.07307 2.07801 Alpha virt. eigenvalues -- 2.08794 2.09975 2.10510 2.11931 2.13121 Alpha virt. eigenvalues -- 2.13372 2.14501 2.15227 2.15761 2.17154 Alpha virt. eigenvalues -- 2.19201 2.20769 2.23257 2.23874 2.24775 Alpha virt. eigenvalues -- 2.25754 2.26954 2.29126 2.29921 2.30138 Alpha virt. eigenvalues -- 2.30534 2.32333 2.33211 2.36334 2.36447 Alpha virt. eigenvalues -- 2.38278 2.40146 2.41855 2.43937 2.44289 Alpha virt. eigenvalues -- 2.45063 2.46348 2.46940 2.47469 2.50272 Alpha virt. eigenvalues -- 2.50896 2.52989 2.53368 2.54837 2.55758 Alpha virt. eigenvalues -- 2.56283 2.58561 2.60054 2.61183 2.62889 Alpha virt. eigenvalues -- 2.65029 2.65613 2.66005 2.68292 2.70450 Alpha virt. eigenvalues -- 2.72499 2.73167 2.74024 2.74906 2.78250 Alpha virt. eigenvalues -- 2.79839 2.80068 2.81596 2.82477 2.83440 Alpha virt. eigenvalues -- 2.84224 2.85696 2.87210 2.88093 2.89400 Alpha virt. eigenvalues -- 2.90468 2.90580 2.90856 2.91489 2.92043 Alpha virt. eigenvalues -- 2.92997 2.94464 2.94886 2.95430 2.95844 Alpha virt. eigenvalues -- 2.97712 2.98002 2.98568 2.99761 3.00654 Alpha virt. eigenvalues -- 3.02304 3.03539 3.04884 3.05514 3.06626 Alpha virt. eigenvalues -- 3.07807 3.08604 3.09507 3.13137 3.13404 Alpha virt. eigenvalues -- 3.14375 3.14860 3.15305 3.15515 3.16208 Alpha virt. eigenvalues -- 3.16856 3.17490 3.18166 3.21244 3.22006 Alpha virt. eigenvalues -- 3.22681 3.23747 3.23976 3.25011 3.25871 Alpha virt. eigenvalues -- 3.26520 3.27869 3.28346 3.28798 3.29476 Alpha virt. eigenvalues -- 3.30161 3.32055 3.32906 3.33165 3.33252 Alpha virt. eigenvalues -- 3.34157 3.35962 3.36079 3.37056 3.38277 Alpha virt. eigenvalues -- 3.39569 3.39855 3.40607 3.41153 3.41419 Alpha virt. eigenvalues -- 3.41851 3.42425 3.42706 3.43276 3.43468 Alpha virt. eigenvalues -- 3.43816 3.44619 3.45059 3.46123 3.46916 Alpha virt. eigenvalues -- 3.47314 3.47829 3.48192 3.48732 3.48856 Alpha virt. eigenvalues -- 3.49541 3.50472 3.51220 3.52594 3.53000 Alpha virt. eigenvalues -- 3.53773 3.54364 3.54606 3.55317 3.56019 Alpha virt. eigenvalues -- 3.56945 3.57308 3.57825 3.59057 3.59726 Alpha virt. eigenvalues -- 3.60039 3.60606 3.60672 3.61479 3.62144 Alpha virt. eigenvalues -- 3.62312 3.63176 3.64011 3.64504 3.65042 Alpha virt. eigenvalues -- 3.65375 3.65634 3.66204 3.66673 3.67121 Alpha virt. eigenvalues -- 3.67742 3.68725 3.69826 3.70882 3.71455 Alpha virt. eigenvalues -- 3.71950 3.72493 3.72964 3.73966 3.75357 Alpha virt. eigenvalues -- 3.76337 3.76818 3.77645 3.77924 3.78791 Alpha virt. eigenvalues -- 3.79744 3.81977 3.82859 3.83900 3.84269 Alpha virt. eigenvalues -- 3.84463 3.85588 3.86800 3.87802 3.88897 Alpha virt. eigenvalues -- 3.89051 3.89738 3.91623 3.92208 3.93151 Alpha virt. eigenvalues -- 3.93788 3.94693 3.96318 3.97860 3.99122 Alpha virt. eigenvalues -- 4.00150 4.00493 4.01127 4.01923 4.02091 Alpha virt. eigenvalues -- 4.02891 4.03828 4.04626 4.07195 4.07531 Alpha virt. eigenvalues -- 4.07620 4.08103 4.08782 4.10235 4.12752 Alpha virt. eigenvalues -- 4.12930 4.14059 4.14370 4.15227 4.16364 Alpha virt. eigenvalues -- 4.18363 4.20869 4.21481 4.24803 4.26527 Alpha virt. eigenvalues -- 4.29632 4.32319 4.41195 4.41573 4.46216 Alpha virt. eigenvalues -- 4.50309 4.53384 4.54071 4.56201 4.64052 Alpha virt. eigenvalues -- 4.64213 4.65902 4.68034 4.74754 4.78711 Alpha virt. eigenvalues -- 4.79706 4.80257 4.81818 4.83644 4.86650 Alpha virt. eigenvalues -- 4.87543 4.96080 4.98715 4.99556 5.01385 Alpha virt. eigenvalues -- 5.02423 5.03393 5.06299 5.08253 5.11157 Alpha virt. eigenvalues -- 5.12134 5.13121 5.14458 5.16930 5.17636 Alpha virt. eigenvalues -- 5.19185 5.23458 5.26674 5.28541 5.29725 Alpha virt. eigenvalues -- 5.32815 5.34274 5.38112 5.41397 5.47974 Alpha virt. eigenvalues -- 5.54392 5.56020 5.60635 5.61765 5.66544 Alpha virt. eigenvalues -- 5.75695 5.80673 5.91258 5.95736 6.39641 Alpha virt. eigenvalues -- 6.49508 6.53495 6.63348 6.79862 6.84098 Alpha virt. eigenvalues -- 6.96430 7.03326 7.14784 7.21723 7.43380 Alpha virt. eigenvalues -- 8.20304 8.26152 8.27353 8.28846 8.31584 Alpha virt. eigenvalues -- 8.34071 8.35023 8.35791 8.36411 8.39458 Alpha virt. eigenvalues -- 8.41101 8.43231 8.43975 8.45608 8.49923 Alpha virt. eigenvalues -- 8.51726 8.52645 8.54291 8.54705 8.57069 Alpha virt. eigenvalues -- 8.57387 8.57615 8.60044 8.66155 8.68036 Alpha virt. eigenvalues -- 8.69250 8.70982 8.72833 8.76316 8.76677 Alpha virt. eigenvalues -- 8.77410 8.77773 8.78660 8.79081 8.81709 Alpha virt. eigenvalues -- 8.85967 8.87146 8.90087 8.94340 8.99357 Alpha virt. eigenvalues -- 9.10559 9.17281 9.21478 9.23661 9.27874 Alpha virt. eigenvalues -- 9.30319 9.52323 9.59571 9.77096 9.79658 Alpha virt. eigenvalues -- 17.33916 17.76133 17.86389 23.76517 23.76882 Alpha virt. eigenvalues -- 23.89208 23.97789 24.00282 24.03577 24.09738 Alpha virt. eigenvalues -- 24.10669 24.11659 24.12103 24.12493 24.15404 Alpha virt. eigenvalues -- 24.16348 24.17903 24.23084 24.23960 24.25999 Alpha virt. eigenvalues -- 24.26737 24.27562 24.31352 24.32209 35.68468 Alpha virt. eigenvalues -- 35.69129 35.79638 35.80730 35.94720 50.18421 Alpha virt. eigenvalues -- 66.97082 67.01329 189.54566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.058128 -0.000048 -0.003112 -0.034852 -0.041613 0.001220 2 F -0.000048 9.357535 0.000218 0.000977 0.000649 0.000291 3 F -0.003112 0.000218 9.241383 -0.005944 0.000617 0.000084 4 O -0.034852 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0.697841 -0.002583 0.026992 0.026069 21 C -0.090874 0.005426 0.047391 -0.007269 -0.080738 0.030191 22 C -0.252368 -0.000073 0.094182 -0.291342 0.053811 0.016379 23 C -3.309004 -0.000047 0.000772 0.090736 0.038500 -0.000249 24 C 2.264457 -0.000063 0.000866 -0.106484 0.083182 0.000770 25 C 0.397849 -0.000003 -0.000725 -0.006697 0.002935 0.000012 26 C -0.381978 -0.000001 0.000055 -0.001882 0.004982 -0.000001 27 C -0.134091 0.000000 0.000001 0.000006 -0.000023 -0.000000 28 C -0.025519 -0.000000 -0.000005 -0.000077 0.000142 0.000000 29 C 0.009182 0.000000 0.000011 0.000389 -0.000117 -0.000000 30 C 0.383731 0.000001 0.000362 -0.000936 -0.002667 0.000007 31 C -0.011334 -0.000000 -0.000000 -0.000000 0.000012 0.000000 32 H 0.000088 0.000054 0.000285 -0.000327 -0.000508 -0.021318 33 H -0.001278 0.000004 0.000085 -0.001751 -0.004516 -0.002873 34 H 0.032555 -0.025889 -0.003225 0.003549 -0.028979 -0.000368 35 H -0.000076 -0.011663 -0.002418 -0.000443 0.000254 0.000026 36 H 0.063424 -0.000399 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0.260626 0.163758 -0.588473 0.248694 -0.352873 25 C 7.336543 0.800581 -1.131786 -0.216611 -0.616552 0.496384 26 C 0.800581 9.215979 -0.394460 1.017760 -1.349024 0.315513 27 C -1.131786 -0.394460 8.521925 -0.454752 -0.665633 -0.794732 28 C -0.216611 1.017760 -0.454752 9.327762 -0.322550 0.825580 29 C -0.616552 -1.349024 -0.665633 -0.322550 8.964039 -1.369092 30 C 0.496384 0.315513 -0.794732 0.825580 -1.369092 8.287182 31 C -1.118655 -0.636197 0.789540 -4.761231 -0.061253 -0.120355 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000004 33 H -0.000208 -0.000046 -0.000005 -0.000004 0.000006 -0.000081 34 H 0.000104 -0.000689 -0.000084 0.000016 -0.000001 0.001022 35 H -0.000027 -0.000013 -0.000000 -0.000000 0.000006 0.000008 36 H 0.042189 0.015011 0.002387 0.003602 -0.026382 0.001035 37 H -0.049387 -0.069335 -0.021522 -0.005870 0.040767 -0.039300 38 H -0.135554 0.643328 0.041995 0.093281 -0.112630 0.079352 39 H 0.071261 -0.064050 0.388117 -0.098490 0.065361 -0.045225 40 H 0.024038 -0.020127 0.051637 -0.068256 0.430543 -0.098207 41 H -0.096979 0.024036 -0.027095 0.020229 0.003044 0.471661 42 H -0.001350 0.000064 -0.000287 0.000051 0.000353 0.001846 43 H 0.000785 0.002919 0.000685 -0.000021 -0.000446 -0.004269 31 32 33 34 35 36 1 S -0.011334 0.000088 -0.001278 0.032555 -0.000076 0.063424 2 F -0.000000 0.000054 0.000004 -0.025889 -0.011663 -0.000399 3 F -0.000000 0.000285 0.000085 -0.003225 -0.002418 0.030682 4 O -0.000000 -0.000327 -0.001751 0.003549 -0.000443 0.017178 5 H 0.000012 -0.000508 -0.004516 -0.028979 0.000254 0.001744 6 N 0.000000 -0.021318 -0.002873 -0.000368 0.000026 -0.000770 7 N 0.000000 -0.063054 -0.007666 -0.000488 -0.000708 -0.008938 8 N -0.000000 0.031569 -0.043879 0.022684 -0.000431 -0.008554 9 N -0.004619 -0.000010 0.000123 -0.001108 0.000023 -0.063457 10 N -0.319075 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.399695 -0.024058 0.001009 0.000233 -0.000161 12 C 0.000000 -0.025267 0.398882 -0.006654 0.000232 0.004202 13 C 0.000057 0.037554 0.085389 -0.091915 -0.000297 0.208249 14 C -0.000196 -0.012414 -0.007622 -0.106551 0.008790 -0.252439 15 C -0.000112 0.006891 -0.031038 -0.128386 -0.009919 -0.078577 16 C 0.000040 -0.008742 0.004001 0.438759 -0.000250 -0.009250 17 C 0.000003 0.007532 0.015206 -0.054407 -0.142507 0.023604 18 C 0.000001 -0.003115 -0.000009 -0.055549 0.441781 0.015091 19 C -0.000019 -0.001887 -0.005733 0.069183 -0.085571 0.035052 20 C -0.000015 -0.011298 -0.013645 0.067344 0.066736 0.109036 21 C 0.000540 0.000714 -0.001806 0.070789 -0.001670 0.096551 22 C 0.002438 0.000587 0.004506 0.042791 -0.000731 -0.063272 23 C 0.015238 0.000041 0.000482 -0.013297 -0.000025 -0.059642 24 C 0.092726 0.000132 -0.001326 0.002857 -0.000270 -0.029087 25 C -1.118655 0.000006 -0.000208 0.000104 -0.000027 0.042189 26 C -0.636197 0.000003 -0.000046 -0.000689 -0.000013 0.015011 27 C 0.789540 0.000000 -0.000005 -0.000084 -0.000000 0.002387 28 C -4.761231 -0.000000 -0.000004 0.000016 -0.000000 0.003602 29 C -0.061253 -0.000001 0.000006 -0.000001 0.000006 -0.026382 30 C -0.120355 -0.000004 -0.000081 0.001022 0.000008 0.001035 31 C 13.003033 -0.000000 -0.000000 -0.000000 0.000000 -0.000046 32 H -0.000000 0.665917 0.003375 -0.000083 -0.000199 0.000427 33 H -0.000000 0.003375 0.645663 -0.000777 0.000008 -0.000036 34 H -0.000000 -0.000083 -0.000777 0.774122 0.001708 -0.004639 35 H 0.000000 -0.000199 0.000008 0.001708 0.681470 -0.000109 36 H -0.000046 0.000427 -0.000036 -0.004639 -0.000109 0.924273 37 H 0.003504 -0.000000 0.000204 -0.000444 -0.000001 -0.003310 38 H 0.014975 0.000000 -0.000012 0.000002 -0.000000 0.001502 39 H -0.054890 -0.000000 0.000000 -0.000000 0.000000 -0.000116 40 H -0.023801 0.000000 0.000000 -0.000003 0.000000 0.000321 41 H 0.013078 -0.000001 -0.000026 0.000211 -0.000003 -0.011969 42 H 0.000012 -0.001916 0.009116 0.005629 0.000000 -0.047599 43 H 0.000005 0.000932 -0.012664 -0.005683 0.000006 0.004491 37 38 39 40 41 42 1 S -0.248423 0.014952 -0.000167 -0.000546 0.008324 0.009245 2 F 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000099 3 F -0.000014 0.000005 -0.000000 0.000003 -0.000006 -0.020825 4 O 0.003910 -0.000347 0.000005 0.000005 -0.000319 0.009229 5 H 0.001639 -0.000047 0.000003 0.000001 -0.000325 -0.003191 6 N -0.000003 0.000000 -0.000000 -0.000000 0.000004 0.004295 7 N 0.000052 -0.000004 0.000000 -0.000000 0.000054 0.022423 8 N 0.000093 -0.000013 0.000000 -0.000001 0.000109 0.010347 9 N 0.012321 0.003999 -0.000278 0.001208 -0.029537 0.000907 10 N 0.000010 -0.000059 -0.004919 -0.004399 -0.000332 -0.000000 11 C -0.000012 0.000001 -0.000000 0.000000 0.000000 0.003296 12 C -0.000056 -0.000022 0.000000 0.000001 -0.000087 -0.024600 13 C -0.002920 0.001108 -0.000028 0.000091 -0.004507 0.055183 14 C 0.037789 -0.015066 0.000682 0.001595 -0.025383 -0.122203 15 C 0.001271 -0.000608 0.000020 0.000318 -0.008395 -0.230674 16 C 0.003094 -0.000461 0.000012 0.000020 0.000225 0.018973 17 C 0.000567 -0.000109 0.000003 0.000025 -0.000718 -0.003963 18 C 0.000111 0.000004 -0.000001 -0.000014 0.000109 0.011517 19 C -0.000013 -0.000068 0.000003 -0.000053 0.001807 -0.013312 20 C -0.000085 0.000135 -0.000016 -0.000327 0.006329 0.111439 21 C 0.013173 -0.000690 0.000356 0.002498 -0.021992 0.222281 22 C 0.142881 -0.143102 0.012839 0.007871 0.017597 0.167308 23 C 0.694984 -0.152779 0.021605 0.005794 -0.017137 -0.004994 24 C -0.344103 0.034362 0.018094 0.005509 0.017392 0.031429 25 C -0.049387 -0.135554 0.071261 0.024038 -0.096979 -0.001350 26 C -0.069335 0.643328 -0.064050 -0.020127 0.024036 0.000064 27 C -0.021522 0.041995 0.388117 0.051637 -0.027095 -0.000287 28 C -0.005870 0.093281 -0.098490 -0.068256 0.020229 0.000051 29 C 0.040767 -0.112630 0.065361 0.430543 0.003044 0.000353 30 C -0.039300 0.079352 -0.045225 -0.098207 0.471661 0.001846 31 C 0.003504 0.014975 -0.054890 -0.023801 0.013078 0.000012 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.001916 33 H 0.000204 -0.000012 0.000000 0.000000 -0.000026 0.009116 34 H -0.000444 0.000002 -0.000000 -0.000003 0.000211 0.005629 35 H -0.000001 -0.000000 0.000000 0.000000 -0.000003 0.000000 36 H -0.003310 0.001502 -0.000116 0.000321 -0.011969 -0.047599 37 H 0.838905 -0.060438 0.003927 0.000039 -0.003109 -0.000052 38 H -0.060438 0.741311 -0.025041 0.001069 0.000164 0.000028 39 H 0.003927 -0.025041 0.641510 -0.000160 0.001149 -0.000001 40 H 0.000039 0.001069 -0.000160 0.638332 -0.021503 -0.000013 41 H -0.003109 0.000164 0.001149 -0.021503 0.701721 0.000533 42 H -0.000052 0.000028 -0.000001 -0.000013 0.000533 0.779545 43 H 0.000621 0.000032 -0.000003 0.000011 -0.000351 -0.063551 43 1 S -0.025804 2 F -0.000110 3 F 0.003847 4 O 0.003230 5 H -0.005766 6 N -0.001841 7 N 0.012299 8 N -0.060061 9 N -0.002502 10 N 0.000000 11 C -0.010592 12 C 0.001860 13 C 0.533985 14 C -0.003136 15 C 0.020832 16 C -0.014987 17 C 0.004655 18 C -0.004486 19 C -0.000708 20 C -0.039245 21 C -0.022636 22 C -0.059368 23 C 0.031263 24 C -0.022530 25 C 0.000785 26 C 0.002919 27 C 0.000685 28 C -0.000021 29 C -0.000446 30 C -0.004269 31 C 0.000005 32 H 0.000932 33 H -0.012664 34 H -0.005683 35 H 0.000006 36 H 0.004491 37 H 0.000621 38 H 0.000032 39 H -0.000003 40 H 0.000011 41 H -0.000351 42 H -0.063551 43 H 0.646128 Mulliken charges: 1 1 S -0.637112 2 F -0.314265 3 F -0.293243 4 O -0.450647 5 H 0.319731 6 N -0.495916 7 N -0.354550 8 N 0.319384 9 N -0.155008 10 N -0.313529 11 C 0.304250 12 C 0.380580 13 C -0.345868 14 C 1.328139 15 C 1.421706 16 C -0.188428 17 C -0.313666 18 C 0.351957 19 C -0.800908 20 C -0.680617 21 C -0.434109 22 C 0.741485 23 C 0.971100 24 C -0.493841 25 C 0.830953 26 C -0.509150 27 C -0.503513 28 C 1.148825 29 C -0.363568 30 C -0.051201 31 C -0.823405 32 H -0.005657 33 H -0.005994 34 H -0.005114 35 H 0.056050 36 H 0.068697 37 H 0.048534 38 H -0.024553 39 H 0.068435 40 H 0.066484 41 H -0.018005 42 H 0.063383 43 H 0.092174 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.637112 2 F -0.314265 3 F -0.293243 4 O -0.130916 6 N -0.495916 7 N -0.354550 8 N 0.319384 9 N -0.155008 10 N -0.313529 11 C 0.298592 12 C 0.374586 13 C -0.190310 14 C 1.328139 15 C 1.421706 16 C -0.193542 17 C -0.313666 18 C 0.408007 19 C -0.800908 20 C -0.680617 21 C -0.365412 22 C 0.741485 23 C 1.019634 24 C -0.493841 25 C 0.830953 26 C -0.533703 27 C -0.435077 28 C 1.148825 29 C -0.297084 30 C -0.069206 31 C -0.823405 Electronic spatial extent (au): = 101928.1373 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2946 Y= -13.8712 Z= 11.7864 Tot= 18.2484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.9012 YY= -394.9837 ZZ= -124.7266 XY= -8.8077 XZ= 53.0545 YZ= -18.9333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.6360 YY= -160.4466 ZZ= 109.8106 XY= -8.8077 XZ= 53.0545 YZ= -18.9333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1165.3100 YYY= -6738.9559 ZZZ= -4690.6771 XYY= -608.8996 XXY= -1423.0535 XXZ= -1134.4055 XZZ= 207.6321 YZZ= -2042.9915 YYZ= -2104.5122 XYZ= 267.5813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7983.5125 YYYY= -94692.8739 ZZZZ= -107856.4456 XXXY= -8468.5275 XXXZ= -5387.5539 YYYX= -11637.4967 YYYZ= -40372.0369 ZZZX= 375.7716 ZZZY= -49718.2933 XXYY= -12793.8796 XXZZ= -12317.2804 YYZZ= -34912.8567 XXYZ= -9000.6406 YYXZ= -722.6056 ZZXY= 840.2309 N-N= 2.801605217074D+03 E-N=-9.713796917932D+03 KE= 1.747968836950D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C21H1 3F2N5O1S1\JACOL\30-Jun-2023\0\\# APF/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_APF_dmso_UV\\0, 1\S,0,2.190301,5.354455,7.722096\F,0,-0.344022,7.429763,1.434628\F,0,2 .934374,10.161149,4.812041\O,0,2.704716,5.928745,5.037168\H,0,1.758428 ,5.737537,4.980427\N,0,5.193133,6.072006,1.651738\N,0,4.919343,8.13914 4,2.531001\N,0,4.746134,7.191237,3.479993\N,0,1.870575,7.727008,8.7471 29\N,0,-0.08399,9.144921,15.957688\C,0,5.185163,7.417356,1.457157\C,0, 4.908825,5.969111,2.937706\C,0,4.398262,7.547544,4.833168\C,0,2.893249 ,7.321125,5.129242\C,0,2.002714,8.10324,4.109092\C,0,1.188287,7.402111 ,3.213869\C,0,0.434955,8.117577,2.294479\C,0,0.419835,9.513665,2.27766 3\C,0,1.253676,10.206735,3.140483\C,0,2.034997,9.495756,4.012571\C,0,2 .540037,7.843622,6.467132\C,0,2.190756,7.122119,7.591763\C,0,1.766285, 5.502501,9.34409\C,0,1.638439,6.849372,9.728967\C,0,1.271643,7.319078, 11.074097\C,0,1.088806,6.426553,12.139404\C,0,0.740125,6.891739,13.397 803\C,0,0.569732,8.267104,13.607342\C,0,0.752362,9.169077,12.548994\C, 0,1.100447,8.693416,11.29558\C,0,0.209337,8.751043,14.903689\H,0,5.387 07,7.879767,0.500198\H,0,4.812969,5.058651,3.511143\H,0,1.16259,6.3195 18,3.17675\H,0,-0.287931,10.011815,1.614677\H,0,2.549586,8.921494,6.59 2728\H,0,1.620498,4.61941,9.951621\H,0,1.220843,5.35926,12.00007\H,0,0 .60074,6.196377,14.218062\H,0,0.620393,10.232799,12.714087\H,0,1.24289 2,9.383004,10.471304\H,0,4.653379,8.595549,4.974116\H,0,4.97505,6.9325 45,5.528045\\Version=ES64L-G16RevA.03\HF=-1753.9438654\RMSD=2.258e-09\ PG=C01 [X(C21H13F2N5O1S1)]\\@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 15 hours 28 minutes 44.1 seconds. Elapsed time: 0 days 3 hours 52 minutes 25.6 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 03:13:03 2023.