Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_acetonitrile_UV.com Output=isavuconazole_2113413_APFD_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-98617.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= 98619. 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 28-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_APFD_acetonitrile_UV.chk ---------------------------------------------------------------------- # APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=acet onitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------ isavuconazole_2113413_APFD_acetonitrile_UV ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18082 5.33759 7.76067 F -0.06533 7.39801 1.23412 F 2.94107 10.13965 4.85708 O 2.66582 5.91023 5.07526 H 1.71775 5.73109 5.00907 N 4.86593 6.19071 1.58153 N 4.82422 8.20945 2.60303 N 4.67313 7.215 3.50571 N 1.85 7.71811 8.77766 N -0.03188 9.14639 15.9995 C 4.9392 7.54345 1.46884 C 4.68948 6.0234 2.87955 C 4.37556 7.50561 4.88314 C 2.86528 7.30377 5.16762 C 2.03332 8.0869 4.10511 C 1.29853 7.37978 3.1502 C 0.63745 8.08985 2.15683 C 0.64186 9.48721 2.12182 C 1.40279 10.18101 3.04861 C 2.09527 9.47673 3.99775 C 2.4996 7.83454 6.49603 C 2.16447 7.10959 7.62265 C 1.77273 5.49418 9.38678 C 1.63839 6.8418 9.76502 C 1.28246 7.31312 11.11028 C 1.20328 6.43286 12.19862 C 0.86434 6.90022 13.45952 C 0.60094 8.2645 13.64491 C 0.67995 9.1547 12.56381 C 1.01923 8.67685 11.3082 C 0.252 8.75067 14.94345 H 5.08953 8.05258 0.52657 H 4.57069 5.08883 3.40684 H 1.27343 6.29678 3.12513 H 0.00966 9.98507 1.3856 H 2.4969 8.9124 6.61783 H 1.63414 4.61569 10.00356 H 1.41456 5.37595 12.07509 H 0.80561 6.21744 14.30048 H 0.4747 10.20945 12.7142 H 1.08294 9.35495 10.46412 H 4.6654 8.53617 5.07521 H 4.9398 6.83374 5.53399 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180817 5.337590 7.760668 2 9 0 -0.065329 7.398006 1.234116 3 9 0 2.941065 10.139647 4.857081 4 8 0 2.665815 5.910225 5.075260 5 1 0 1.717754 5.731090 5.009071 6 7 0 4.865934 6.190707 1.581533 7 7 0 4.824222 8.209453 2.603030 8 7 0 4.673127 7.214998 3.505714 9 7 0 1.849998 7.718108 8.777659 10 7 0 -0.031876 9.146390 15.999502 11 6 0 4.939200 7.543445 1.468844 12 6 0 4.689480 6.023400 2.879550 13 6 0 4.375556 7.505606 4.883143 14 6 0 2.865275 7.303771 5.167619 15 6 0 2.033317 8.086899 4.105113 16 6 0 1.298531 7.379781 3.150196 17 6 0 0.637454 8.089852 2.156826 18 6 0 0.641857 9.487207 2.121821 19 6 0 1.402793 10.181008 3.048612 20 6 0 2.095271 9.476727 3.997752 21 6 0 2.499602 7.834536 6.496029 22 6 0 2.164472 7.109590 7.622653 23 6 0 1.772725 5.494185 9.386778 24 6 0 1.638388 6.841803 9.765017 25 6 0 1.282458 7.313119 11.110283 26 6 0 1.203281 6.432858 12.198623 27 6 0 0.864336 6.900221 13.459523 28 6 0 0.600944 8.264504 13.644910 29 6 0 0.679952 9.154703 12.563805 30 6 0 1.019232 8.676854 11.308204 31 6 0 0.251999 8.750668 14.943452 32 1 0 5.089528 8.052580 0.526565 33 1 0 4.570687 5.088832 3.406844 34 1 0 1.273430 6.296776 3.125134 35 1 0 0.009662 9.985068 1.385596 36 1 0 2.496896 8.912404 6.617828 37 1 0 1.634143 4.615686 10.003559 38 1 0 1.414560 5.375953 12.075091 39 1 0 0.805607 6.217440 14.300479 40 1 0 0.474697 10.209451 12.714195 41 1 0 1.082939 9.354952 10.464118 42 1 0 4.665399 8.536171 5.075208 43 1 0 4.939799 6.833737 5.533994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.203219 0.000000 3 F 5.662910 5.448016 0.000000 4 O 2.788288 4.942371 4.243981 0.000000 5 H 2.817899 4.495362 4.577659 0.967104 0.000000 6 N 6.791124 5.088774 5.479823 4.138275 4.676569 7 N 6.468108 5.141992 3.514637 4.007130 4.645585 8 N 5.276448 5.258005 3.657841 2.862727 3.632670 9 N 2.609708 7.789479 4.735526 4.200209 4.262392 10 N 9.342449 14.868577 11.574907 11.708517 11.641093 11 C 7.215367 5.012141 4.713063 4.565296 5.118159 12 C 5.530736 5.215861 4.889895 2.988172 3.667623 13 C 4.218687 5.748777 2.999436 2.346351 3.198230 14 C 3.325395 4.906095 2.853834 1.410775 1.953271 15 C 4.576411 3.622363 2.367116 2.465593 2.542942 16 C 5.119123 2.351980 3.637064 2.781175 2.519791 17 C 6.431171 1.350536 4.098739 4.169206 3.855659 18 C 7.168285 2.377581 3.632311 5.061028 4.858208 19 C 6.802021 3.632200 2.374563 4.893068 4.872820 20 C 5.594579 4.077617 1.375964 3.769149 3.898087 21 C 2.817033 5.870022 2.862617 2.397746 2.691991 22 C 1.777442 6.772636 4.175252 2.859901 2.988416 23 C 1.683833 8.571399 6.592685 4.422656 4.384457 24 C 2.564040 8.717126 6.054798 4.890528 4.884568 25 C 3.991201 9.968070 7.059941 6.348487 6.317997 26 C 4.674466 11.079770 8.405856 7.290710 7.242018 27 C 6.054080 12.270805 9.423836 8.632571 8.573525 28 C 6.759225 12.458834 9.285379 9.123882 9.068802 29 C 6.316096 11.489268 8.091745 8.399321 8.358957 30 C 5.008490 10.212687 6.888410 7.015345 6.988887 31 C 8.183021 13.779560 10.530680 10.548736 10.486096 32 H 8.256150 5.244201 5.265464 5.581639 6.070505 33 H 4.972840 5.616554 5.501780 2.662111 3.334494 34 H 4.819913 2.565333 4.533024 2.427169 2.016592 35 H 8.182573 2.592578 4.546232 6.105171 5.843242 36 H 3.766336 6.151646 2.191721 3.379516 3.649099 37 H 2.418793 9.355888 7.662142 5.198876 5.118205 38 H 4.382108 11.126792 8.781951 7.130829 7.081433 39 H 6.740509 13.148464 10.446131 9.415913 9.348733 40 H 7.154251 11.831655 8.235416 9.035357 8.998324 41 H 4.965196 9.504793 5.958795 6.588735 6.579734 42 H 4.859605 6.199129 2.364750 3.300595 4.069578 43 H 3.848183 6.622587 3.922013 2.496861 3.445715 6 7 8 9 10 6 N 0.000000 7 N 2.262859 0.000000 8 N 2.188337 1.351521 0.000000 9 N 7.950664 6.871206 6.001382 0.000000 10 N 15.511365 14.280231 13.489332 7.598451 0.000000 11 C 1.359399 1.320290 2.080267 7.936778 15.440889 12 C 1.320597 2.207588 1.346200 6.761833 14.289066 13 C 3.587486 2.428089 1.438858 4.646596 12.070255 14 C 4.254593 3.351843 2.457262 3.772910 11.363029 15 C 4.241193 3.171817 2.843956 4.690661 12.118747 16 C 4.074428 3.663092 3.397270 5.664532 13.038234 17 C 4.670948 4.212176 4.344137 6.741208 13.899063 18 C 5.385318 4.399590 4.830034 6.992102 13.898205 19 C 5.483445 3.973883 4.438608 6.252028 13.071123 20 C 4.930782 3.316385 3.464515 5.099060 12.193272 21 C 5.696839 4.549710 3.748336 2.375158 9.921963 22 C 6.681121 5.786241 4.822204 1.342843 8.896297 23 C 8.424662 7.918557 6.779413 2.307126 7.766808 24 C 8.821020 7.957013 6.966189 1.336999 6.853445 25 C 10.241982 9.258556 8.326808 2.434595 5.384498 26 C 11.233711 10.408790 9.392457 3.711213 4.830688 27 C 12.553997 11.630057 10.662283 4.853897 3.507131 28 C 12.962092 11.822107 10.976677 5.054584 2.592737 29 C 12.120974 10.829843 10.087463 4.215177 3.508672 30 C 10.751101 9.511912 8.738811 2.830729 4.830483 31 C 14.366025 13.171338 12.358257 6.452657 1.162937 32 H 2.151633 2.099215 3.122541 8.870568 16.335146 33 H 2.152454 3.232441 2.130927 6.569695 14.007941 34 H 3.911527 4.066823 3.542021 5.856932 13.250414 35 H 6.165950 5.273987 5.823753 7.947864 14.638011 36 H 6.195502 4.693526 4.159618 2.551409 9.719323 37 H 9.157275 8.823808 7.629799 3.342820 7.697677 38 H 11.076577 10.458224 9.350645 4.067967 5.631108 39 H 13.351350 12.527877 11.509986 5.817585 3.488095 40 H 12.624161 11.187226 10.554131 4.857423 3.489980 41 H 10.159912 8.781006 8.117157 2.472202 5.650379 42 H 4.212740 2.498726 2.051553 4.722696 11.907013 43 H 4.005108 3.239831 2.080960 4.566218 11.814939 11 12 13 14 15 11 C 0.000000 12 C 2.088777 0.000000 13 C 3.460717 2.511945 0.000000 14 C 4.247299 3.194109 1.550036 0.000000 15 C 3.960986 3.579837 2.535610 1.560244 0.000000 16 C 4.013502 3.662179 3.533698 2.555476 1.397066 17 C 4.390546 4.605591 4.663427 3.827007 2.396720 18 C 4.761486 5.381019 5.048975 4.357507 2.798298 19 C 4.685998 5.302509 4.400068 3.861028 2.428795 20 C 4.268593 4.461588 3.141486 2.585195 1.395345 21 C 5.595441 4.599424 2.495756 1.476517 2.448997 22 C 6.764371 5.482016 3.542688 2.560473 3.653139 23 C 8.770388 7.150632 5.577031 4.719064 5.889487 24 C 8.956235 7.575526 5.636082 4.780663 5.808679 25 C 10.314173 9.000897 6.955687 6.149850 7.087661 26 C 11.415719 9.958231 8.045518 7.277069 8.302392 27 C 12.680483 11.284342 9.287058 8.539454 9.501563 28 C 12.945925 11.731652 9.570380 8.826928 9.648366 29 C 11.993144 10.939203 8.681565 7.931277 8.632570 30 C 10.651937 9.568372 7.342897 6.557440 7.298009 31 C 14.317552 13.140280 10.943661 10.222017 11.003785 32 H 1.081530 3.132754 4.448450 5.200711 4.706125 33 H 3.149090 1.079615 2.838720 3.303742 3.989265 34 H 4.211336 3.435760 3.764977 2.778445 2.177689 35 H 5.501709 6.310896 6.118954 5.444959 3.885099 36 H 5.860967 5.208502 2.918489 2.196932 2.685163 37 H 9.609190 7.878340 6.487345 5.668139 6.855678 38 H 11.384796 9.782753 8.063934 7.316709 8.441128 39 H 13.546060 12.064814 10.153331 9.425045 10.437798 40 H 12.389402 11.489459 9.157120 8.432594 9.002823 41 H 9.953254 9.035046 6.738597 5.952896 6.553482 42 H 3.750511 3.336991 1.087641 2.183528 2.840913 43 H 4.126637 2.786643 1.092422 2.158428 3.472716 16 17 18 19 20 16 C 0.000000 17 C 1.388527 0.000000 18 C 2.435163 1.397800 0.000000 19 C 2.805007 2.398741 1.385397 0.000000 20 C 2.397984 2.727208 2.373107 1.369819 0.000000 21 C 3.583849 4.728791 5.031524 4.312030 3.016896 22 C 4.563522 5.759163 6.183088 5.561979 4.329900 23 C 6.532632 7.765213 8.366761 7.891483 6.708672 24 C 6.645358 7.774578 8.149214 7.504391 6.357115 25 C 7.960382 9.010202 9.269815 8.557442 7.478634 26 C 9.098339 10.193305 10.544486 9.889951 8.792899 27 C 10.329604 11.367394 11.631229 10.928887 9.883253 28 C 10.555017 11.489470 11.587850 10.798031 9.837182 29 C 9.599428 10.461402 10.447346 9.597640 8.688158 30 C 8.265198 9.178129 9.229773 8.404193 7.432386 31 C 11.918702 12.809491 12.848685 12.035673 11.123541 32 H 4.659158 4.741319 4.938094 4.948024 4.800303 33 H 4.002664 5.102841 6.035950 6.007840 5.072522 34 H 1.083586 2.134762 3.403582 3.887139 3.398378 35 H 3.400370 2.140272 1.090671 2.178263 3.381055 36 H 3.976114 4.902515 4.897514 3.942806 2.710085 37 H 7.397394 8.639122 9.318699 8.910534 7.740289 38 H 9.147816 10.312183 10.796623 10.225753 9.084224 39 H 11.221534 12.288308 12.611023 11.944497 10.882664 40 H 10.007788 10.769272 10.618285 9.710081 8.896040 41 H 7.579000 8.414870 8.354996 7.468226 6.546261 42 H 4.047062 4.994046 5.080930 4.178179 2.941278 43 H 4.386284 5.611886 6.095583 5.467336 4.175736 21 22 23 24 25 21 C 0.000000 22 C 1.380993 0.000000 23 C 3.789726 2.423868 0.000000 24 C 3.523278 2.222206 1.406124 0.000000 25 C 4.800485 3.603184 2.553302 1.469206 0.000000 26 C 6.013712 4.724548 3.018583 2.505792 1.402003 27 C 7.213688 5.983581 4.403335 3.775175 2.421619 28 C 7.409202 6.328193 5.213389 4.260744 2.791761 29 C 6.470848 5.549889 4.968606 3.755172 2.422224 30 C 5.104706 4.165474 3.793285 2.476326 1.402938 31 C 8.789196 7.742402 6.617697 5.690521 4.221561 32 H 6.510742 7.733023 9.800507 9.936063 11.271897 33 H 4.622915 5.257982 6.614568 7.217870 8.666191 34 H 3.902709 4.656426 6.332585 6.672203 8.049574 35 H 6.077920 7.198087 9.343197 9.096569 10.165080 36 H 1.084731 2.090530 4.458220 3.863835 4.920846 37 H 4.838676 3.488484 1.082305 2.238865 2.936778 38 H 6.192566 4.836535 2.714643 2.745042 2.168160 39 H 8.148255 6.872831 5.059928 4.653361 3.406648 40 H 6.957446 6.195827 5.915261 4.625244 3.407895 41 H 4.479322 3.779588 4.067184 2.667055 2.150911 42 H 2.683598 3.844378 6.017547 5.833351 7.025829 43 H 2.807431 3.484398 5.164175 5.366650 6.685877 26 27 28 29 30 26 C 0.000000 27 C 1.386788 0.000000 28 C 2.410287 1.401789 0.000000 29 C 2.795652 2.432899 1.402671 0.000000 30 C 2.421206 2.794386 2.409397 1.385635 0.000000 31 C 3.716351 2.449726 1.429800 2.451348 3.716063 32 H 12.408197 13.654361 13.866624 12.866786 11.541264 33 H 9.510058 10.866210 11.430737 10.747979 9.376472 34 H 9.074781 10.360072 10.723333 9.879700 8.525962 35 H 11.443971 12.491055 12.393576 11.229032 10.059265 36 H 6.242344 7.315936 7.307140 6.222109 4.923271 37 H 2.882024 4.213715 5.257453 5.297926 4.309675 38 H 1.084872 2.131382 3.386743 3.880392 3.411795 39 H 2.149965 1.084825 2.159196 3.414578 3.879183 40 H 3.880632 3.414430 2.159858 1.085007 2.149926 41 H 3.400239 3.878910 3.396886 2.147367 1.084600 42 H 8.194707 9.349928 9.488593 8.505613 7.222504 43 H 7.651114 8.912229 9.309120 8.541160 7.218686 31 32 33 34 35 31 C 0.000000 32 H 15.222866 0.000000 33 H 12.851204 4.165214 0.000000 34 H 12.113527 4.939434 3.522839 0.000000 35 H 13.616091 5.502498 6.990102 4.269262 0.000000 36 H 8.624485 6.675666 5.406545 4.531809 5.891790 37 H 6.588698 10.656704 7.236284 7.090057 10.282922 38 H 4.579055 12.411212 9.229414 8.998309 11.725314 39 H 2.671543 14.540991 11.581056 11.185414 13.476749 40 H 2.673430 13.209356 11.385282 10.387352 11.340360 41 H 4.595656 10.793697 8.953730 7.952950 9.163434 42 H 10.812324 4.593898 3.830999 4.508118 6.114608 43 H 10.685878 5.155807 2.775915 4.419637 7.172611 36 37 38 39 40 36 H 0.000000 37 H 5.537987 0.000000 38 H 6.592394 2.217536 0.000000 39 H 8.315432 4.660001 2.455866 0.000000 40 H 6.552657 6.323138 4.965330 4.308358 0.000000 41 H 4.121780 4.793389 4.305536 4.963724 2.482534 42 H 2.687682 6.989089 8.339862 10.265483 8.872202 43 H 3.385754 5.985326 7.572212 9.711984 9.104277 41 42 43 41 H 0.000000 42 H 6.522635 0.000000 43 H 6.748186 1.784394 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): 0.3400622 0.0577814 0.0549542 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 2815.1567150928 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.1119499334 Hartrees. ------------------------------------------------------------------------------ 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.01D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.03D-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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3237 3182. Restarting incremental Fock formation. Error on total polarization charges = 0.02350 SCF Done: E(RAPFD) = -1753.98685941 A.U. after 21 cycles NFock= 21 Conv=0.42D-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 0.12333816D+03 **** Warning!!: The smallest alpha delta epsilon is 0.35897755D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2888 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3237 3182. 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 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 -0.2460 1.3232 -2.4553 7.8398 0.1768 2 0.0877 -0.3401 0.8935 0.9216 0.0319 3 -0.2046 0.2994 -0.9960 1.1235 0.0547 4 0.5359 0.1300 -1.7816 3.4780 0.2095 5 0.0565 0.1503 -0.0986 0.0355 0.0023 6 -0.0439 0.2794 0.2284 0.1322 0.0088 7 0.1054 0.0515 -0.4876 0.2515 0.0179 8 -0.0418 -0.0544 0.2468 0.0656 0.0052 9 0.0444 -0.0561 -0.0517 0.0078 0.0006 10 -0.3282 -0.0880 0.7602 0.6934 0.0575 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0084 -0.0450 0.0832 0.0090 0.1779 2 -0.0047 0.0178 -0.0462 0.0025 0.0317 3 0.0148 -0.0218 0.0727 0.0060 0.0546 4 -0.0485 -0.0118 0.1608 0.0283 0.2092 5 -0.0058 -0.0150 0.0098 0.0004 0.0024 6 0.0046 -0.0282 -0.0230 0.0013 0.0089 7 -0.0112 -0.0056 0.0522 0.0029 0.0180 8 0.0045 0.0065 -0.0295 0.0009 0.0052 9 -0.0048 0.0067 0.0063 0.0001 0.0006 10 0.0415 0.0109 -0.0945 0.0108 0.0578 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.6433 -0.4488 -0.3178 2 -0.7192 0.1508 0.1746 3 1.4426 -0.2679 -0.2670 4 2.1272 -1.3930 0.5588 5 0.6476 -0.1568 0.0436 6 0.2336 0.1624 -0.1413 7 0.8811 -0.3374 0.1130 8 -0.5649 0.0556 0.5278 9 0.1141 -0.0773 -0.0388 10 -1.4511 0.9083 -0.7760 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0641 -1.4590 2.0589 -0.0138 0.2696 0.8514 2 -0.0395 0.5323 -1.1191 0.0095 -0.1382 -0.5210 3 0.1118 -0.6269 1.8628 0.1714 0.2456 0.8541 4 -0.4540 -0.2241 5.1900 -0.7547 -0.1484 2.2273 5 -0.1845 -0.4096 -0.5634 -0.0783 0.2058 -0.2004 6 0.0377 -0.6417 -0.8411 -0.0495 0.0284 -0.8292 7 -0.0856 -0.1609 1.9706 -0.1724 -0.0541 0.6269 8 0.1060 0.1807 -0.7061 0.0401 -0.1229 -0.3739 9 -0.0512 0.2035 0.0950 -0.0151 0.0424 0.1231 10 0.5303 0.2828 -2.1088 0.6122 -0.0810 -1.1115 <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 49.7168 -46.2216 153.6287 52.3746 87.38 2 -22.8982 -12.2754 7.8572 -9.1055 93.06 3 20.6581 10.1078 44.4848 25.0836 86.14 4 -65.6915 0.5640 90.3268 8.3998 89.58 5 18.2705 -4.9875 -20.2335 -2.3168 94.42 6 2.1517 -2.1561 -1.8270 -0.6105 91.28 7 -4.9804 -6.7156 -2.1442 -4.6134 92.35 8 -46.4003 -55.3555 -3.8527 -35.2028 138.58 9 -3.3973 -3.7943 -0.5687 -2.5868 151.62 10 74.6558 70.3033 -14.5038 43.4851 83.25 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) 1 285.8846 419.9483 -551.7836 51.3498 2 44.5885 36.2600 -110.3362 -9.8292 3 208.7351 56.7237 -188.0833 25.7918 4 -806.0620 128.0439 703.9764 8.6528 5 -25.8594 16.6729 3.0399 -2.0489 6 7.2508 -32.0882 22.8211 -0.6721 7 -65.6559 12.2949 38.9568 -4.8014 8 -16.7104 2.1372 -92.1131 -35.5621 9 -3.5809 -3.0631 -1.4192 -2.6878 10 -336.8110 56.5507 417.1772 45.6390 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0021 -0.0596 -0.2044 0.2660 0.1773 2 -0.0004 -0.0061 -0.0413 0.0478 0.0318 3 -0.0030 -0.0065 -0.0724 0.0820 0.0546 4 -0.0260 -0.0015 -0.2865 0.3140 0.2093 5 -0.0003 -0.0023 -0.0010 0.0036 0.0024 6 -0.0002 -0.0079 -0.0053 0.0133 0.0089 7 -0.0012 -0.0003 -0.0255 0.0269 0.0180 8 -0.0002 -0.0004 -0.0073 0.0078 0.0052 9 -0.0002 -0.0004 -0.0003 0.0009 0.0006 10 -0.0136 -0.0010 -0.0718 0.0864 0.0576 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9204 eV 1347.06 nm f=0.1768 =0.000 107 ->109 0.10337 108 ->109 0.77810 108 <-109 -0.34930 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.95303521 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 1.4150 eV 876.23 nm f=0.0319 =0.000 107 ->109 0.69811 108 ->109 -0.11749 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9876 eV 623.78 nm f=0.0547 =0.000 105 ->109 -0.15140 106 ->109 0.68701 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4585 eV 504.31 nm f=0.2095 =0.000 104 ->109 0.11930 105 ->109 0.66524 106 ->109 0.14129 108 ->110 -0.13468 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6878 eV 461.28 nm f=0.0023 =0.000 104 ->109 0.64651 108 ->110 0.27387 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7288 eV 454.35 nm f=0.0088 =0.000 104 ->109 -0.25430 105 ->109 0.16173 108 ->110 0.63448 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9086 eV 426.27 nm f=0.0179 =0.000 103 ->109 0.70343 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2305 eV 383.79 nm f=0.0052 =0.000 99 ->109 -0.20870 100 ->109 0.59573 101 ->109 0.23015 102 ->109 0.21009 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2465 eV 381.90 nm f=0.0006 =0.000 100 ->109 -0.19245 102 ->109 0.67250 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3819 eV 366.61 nm f=0.0575 =0.000 97 ->109 -0.10904 99 ->109 0.17141 100 ->109 -0.17219 101 ->109 0.64668 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03212 -24.74579 -24.73771 -19.21585 -14.45418 Alpha occ. eigenvalues -- -14.40072 -14.38818 -14.36993 -14.35733 -10.32026 Alpha occ. eigenvalues -- -10.30994 -10.29157 -10.29095 -10.28844 -10.28069 Alpha occ. eigenvalues -- -10.27934 -10.27270 -10.26813 -10.26549 -10.26026 Alpha occ. eigenvalues -- -10.25320 -10.25315 -10.24228 -10.23993 -10.23924 Alpha occ. eigenvalues -- -10.23645 -10.23197 -10.21764 -10.20805 -10.17984 Alpha occ. eigenvalues -- -8.06385 -6.00927 -6.00561 -6.00434 -1.25528 Alpha occ. eigenvalues -- -1.24245 -1.12115 -1.10176 -1.03500 -0.94857 Alpha occ. eigenvalues -- -0.94348 -0.91682 -0.89531 -0.87904 -0.86859 Alpha occ. eigenvalues -- -0.86632 -0.83490 -0.80145 -0.79975 -0.77064 Alpha occ. eigenvalues -- -0.76184 -0.74715 -0.69747 -0.68751 -0.66069 Alpha occ. eigenvalues -- -0.65685 -0.64156 -0.63425 -0.62853 -0.61748 Alpha occ. eigenvalues -- -0.60473 -0.59051 -0.57451 -0.57083 -0.55567 Alpha occ. eigenvalues -- -0.55011 -0.53947 -0.52764 -0.51824 -0.51773 Alpha occ. eigenvalues -- -0.50235 -0.49301 -0.48833 -0.48195 -0.47880 Alpha occ. eigenvalues -- -0.47721 -0.46492 -0.46254 -0.45734 -0.45480 Alpha occ. eigenvalues -- -0.44666 -0.44409 -0.43894 -0.43385 -0.43193 Alpha occ. eigenvalues -- -0.42784 -0.41056 -0.40667 -0.39799 -0.39478 Alpha occ. eigenvalues -- -0.39135 -0.38652 -0.37850 -0.36798 -0.36298 Alpha occ. eigenvalues -- -0.35771 -0.34606 -0.34421 -0.33532 -0.33308 Alpha occ. eigenvalues -- -0.31559 -0.30873 -0.29767 -0.28934 -0.27797 Alpha occ. eigenvalues -- -0.27103 -0.25019 -0.20454 Alpha virt. eigenvalues -- -0.16865 -0.09002 -0.04349 -0.03117 -0.01694 Alpha virt. eigenvalues -- -0.01399 -0.00930 -0.00656 0.00083 0.00442 Alpha virt. eigenvalues -- 0.00772 0.01100 0.01379 0.01559 0.01964 Alpha virt. eigenvalues -- 0.02145 0.02895 0.03006 0.03433 0.03538 Alpha virt. eigenvalues -- 0.03897 0.04286 0.04594 0.04883 0.05322 Alpha virt. eigenvalues -- 0.05437 0.05754 0.06150 0.06554 0.06681 Alpha virt. eigenvalues -- 0.07052 0.07355 0.07786 0.07890 0.08055 Alpha virt. eigenvalues -- 0.08374 0.08509 0.08927 0.09131 0.09490 Alpha virt. eigenvalues -- 0.09583 0.09978 0.10509 0.10610 0.10717 Alpha virt. eigenvalues -- 0.11080 0.11132 0.11412 0.11538 0.11912 Alpha virt. eigenvalues -- 0.12248 0.12485 0.12827 0.12948 0.13059 Alpha virt. eigenvalues -- 0.13271 0.13385 0.13507 0.13712 0.13800 Alpha virt. eigenvalues -- 0.13902 0.13994 0.14331 0.14572 0.14815 Alpha virt. eigenvalues -- 0.14974 0.15200 0.15401 0.15528 0.15703 Alpha virt. eigenvalues -- 0.16083 0.16188 0.16364 0.16834 0.17000 Alpha virt. eigenvalues -- 0.17202 0.17296 0.17678 0.18134 0.18412 Alpha virt. eigenvalues -- 0.18591 0.18873 0.18990 0.19216 0.19300 Alpha virt. eigenvalues -- 0.19593 0.19850 0.20140 0.20368 0.20606 Alpha virt. eigenvalues -- 0.20820 0.21114 0.21349 0.21588 0.21712 Alpha virt. eigenvalues -- 0.22103 0.22263 0.22607 0.22764 0.23053 Alpha virt. eigenvalues -- 0.23398 0.23503 0.23702 0.23969 0.24182 Alpha virt. eigenvalues -- 0.24455 0.24554 0.24906 0.25086 0.25335 Alpha virt. eigenvalues -- 0.25469 0.25577 0.25707 0.26130 0.26294 Alpha virt. eigenvalues -- 0.26482 0.26687 0.26897 0.27132 0.27440 Alpha virt. eigenvalues -- 0.27626 0.27756 0.28074 0.28463 0.28580 Alpha virt. eigenvalues -- 0.28671 0.28765 0.29282 0.29613 0.29743 Alpha virt. eigenvalues -- 0.30044 0.30095 0.30491 0.30678 0.30806 Alpha virt. eigenvalues -- 0.31145 0.31511 0.31775 0.31942 0.32351 Alpha virt. eigenvalues -- 0.32558 0.32715 0.33221 0.33589 0.33892 Alpha virt. eigenvalues -- 0.34163 0.34495 0.34872 0.35124 0.35582 Alpha virt. eigenvalues -- 0.35868 0.36089 0.36206 0.36473 0.36786 Alpha virt. eigenvalues -- 0.37152 0.37377 0.37662 0.38235 0.38566 Alpha virt. eigenvalues -- 0.38696 0.38871 0.39221 0.39693 0.40130 Alpha virt. eigenvalues -- 0.40679 0.41152 0.41373 0.41595 0.41920 Alpha virt. eigenvalues -- 0.41956 0.42680 0.43009 0.43323 0.43508 Alpha virt. eigenvalues -- 0.43866 0.44001 0.44598 0.44753 0.45047 Alpha virt. eigenvalues -- 0.45489 0.45629 0.46068 0.46518 0.47017 Alpha virt. eigenvalues -- 0.47468 0.47708 0.48038 0.48452 0.48747 Alpha virt. eigenvalues -- 0.49188 0.49481 0.49800 0.50351 0.50821 Alpha virt. eigenvalues -- 0.50851 0.51548 0.51721 0.52003 0.52444 Alpha virt. eigenvalues -- 0.52682 0.53394 0.53643 0.53758 0.54170 Alpha virt. eigenvalues -- 0.54339 0.55008 0.55311 0.55652 0.56625 Alpha virt. eigenvalues -- 0.56826 0.57421 0.57816 0.57931 0.58217 Alpha virt. eigenvalues -- 0.58336 0.59001 0.59253 0.59341 0.59596 Alpha virt. eigenvalues -- 0.60078 0.60504 0.60589 0.60775 0.61312 Alpha virt. eigenvalues -- 0.62124 0.62192 0.62499 0.62826 0.63022 Alpha virt. eigenvalues -- 0.63368 0.64255 0.64516 0.64781 0.65076 Alpha virt. eigenvalues -- 0.65297 0.65656 0.66096 0.66625 0.66968 Alpha virt. eigenvalues -- 0.67292 0.67818 0.67971 0.68215 0.68633 Alpha virt. eigenvalues -- 0.68683 0.69279 0.69487 0.69913 0.70270 Alpha virt. eigenvalues -- 0.70768 0.70978 0.71444 0.71743 0.72247 Alpha virt. eigenvalues -- 0.72536 0.72732 0.73106 0.73510 0.73571 Alpha virt. eigenvalues -- 0.74134 0.74362 0.74789 0.75000 0.75416 Alpha virt. eigenvalues -- 0.75494 0.75799 0.75877 0.76228 0.76765 Alpha virt. eigenvalues -- 0.77193 0.77697 0.77888 0.78010 0.78397 Alpha virt. eigenvalues -- 0.78784 0.79125 0.79518 0.80004 0.80136 Alpha virt. eigenvalues -- 0.80721 0.80895 0.81350 0.81736 0.82245 Alpha virt. eigenvalues -- 0.82649 0.83122 0.83329 0.83441 0.83901 Alpha virt. eigenvalues -- 0.84327 0.84961 0.85326 0.86042 0.86175 Alpha virt. eigenvalues -- 0.86342 0.86939 0.87144 0.87425 0.88066 Alpha virt. eigenvalues -- 0.88228 0.88616 0.88822 0.88983 0.89550 Alpha virt. eigenvalues -- 0.89608 0.89913 0.90490 0.90713 0.90857 Alpha virt. eigenvalues -- 0.91253 0.91371 0.91733 0.92305 0.92735 Alpha virt. eigenvalues -- 0.93321 0.93480 0.94300 0.94581 0.94658 Alpha virt. eigenvalues -- 0.94883 0.95634 0.95869 0.95969 0.96316 Alpha virt. eigenvalues -- 0.96407 0.97232 0.97329 0.97372 0.98253 Alpha virt. eigenvalues -- 0.99080 0.99258 1.00326 1.00419 1.00811 Alpha virt. eigenvalues -- 1.01293 1.01763 1.01858 1.02428 1.02680 Alpha virt. eigenvalues -- 1.03228 1.03593 1.04799 1.04933 1.05623 Alpha virt. eigenvalues -- 1.05909 1.06140 1.06811 1.06972 1.07831 Alpha virt. eigenvalues -- 1.08584 1.09289 1.09666 1.09819 1.10091 Alpha virt. eigenvalues -- 1.10673 1.11039 1.11948 1.12362 1.12883 Alpha virt. eigenvalues -- 1.13441 1.13960 1.14360 1.15134 1.15383 Alpha virt. eigenvalues -- 1.16577 1.17024 1.17599 1.18195 1.18446 Alpha virt. eigenvalues -- 1.19029 1.19669 1.20034 1.20889 1.21637 Alpha virt. eigenvalues -- 1.21893 1.22435 1.23286 1.23345 1.23972 Alpha virt. eigenvalues -- 1.24084 1.25061 1.25555 1.25784 1.27423 Alpha virt. eigenvalues -- 1.27790 1.28452 1.28606 1.29066 1.29706 Alpha virt. eigenvalues -- 1.30164 1.31184 1.31618 1.32197 1.32552 Alpha virt. eigenvalues -- 1.33072 1.33447 1.33929 1.34609 1.35519 Alpha virt. eigenvalues -- 1.36238 1.36727 1.37766 1.39525 1.39839 Alpha virt. eigenvalues -- 1.40749 1.40875 1.41614 1.41890 1.42668 Alpha virt. eigenvalues -- 1.42858 1.43529 1.44083 1.44452 1.45027 Alpha virt. eigenvalues -- 1.45446 1.45919 1.46099 1.46764 1.47379 Alpha virt. eigenvalues -- 1.47615 1.49184 1.49787 1.50723 1.51318 Alpha virt. eigenvalues -- 1.51702 1.52447 1.53232 1.53637 1.54511 Alpha virt. eigenvalues -- 1.55189 1.55745 1.55837 1.56260 1.56909 Alpha virt. eigenvalues -- 1.57743 1.58510 1.59781 1.60342 1.61557 Alpha virt. eigenvalues -- 1.62344 1.63032 1.63414 1.64401 1.65812 Alpha virt. eigenvalues -- 1.66816 1.67719 1.68189 1.69083 1.69437 Alpha virt. eigenvalues -- 1.70369 1.70896 1.72351 1.73030 1.73521 Alpha virt. eigenvalues -- 1.74210 1.74817 1.75464 1.76695 1.77133 Alpha virt. eigenvalues -- 1.78248 1.79251 1.79583 1.80436 1.80978 Alpha virt. eigenvalues -- 1.81604 1.82404 1.84258 1.84477 1.85785 Alpha virt. eigenvalues -- 1.87124 1.87281 1.88060 1.88697 1.88993 Alpha virt. eigenvalues -- 1.90860 1.93007 1.95851 1.96651 1.96777 Alpha virt. eigenvalues -- 1.97239 1.97989 1.98259 1.99777 1.99941 Alpha virt. eigenvalues -- 2.01575 2.02989 2.04031 2.04400 2.04831 Alpha virt. eigenvalues -- 2.05294 2.06234 2.06395 2.07499 2.07961 Alpha virt. eigenvalues -- 2.09139 2.09974 2.11075 2.12693 2.13192 Alpha virt. eigenvalues -- 2.14072 2.14717 2.15318 2.15786 2.17154 Alpha virt. eigenvalues -- 2.19112 2.20847 2.23048 2.24028 2.24937 Alpha virt. eigenvalues -- 2.25894 2.26665 2.29058 2.30017 2.30144 Alpha virt. eigenvalues -- 2.30471 2.32781 2.33382 2.36051 2.36918 Alpha virt. eigenvalues -- 2.38209 2.39947 2.41993 2.43675 2.43946 Alpha virt. eigenvalues -- 2.45083 2.46231 2.47251 2.47622 2.50785 Alpha virt. eigenvalues -- 2.51388 2.52999 2.53596 2.55063 2.55526 Alpha virt. eigenvalues -- 2.56379 2.57999 2.59844 2.60763 2.63037 Alpha virt. eigenvalues -- 2.65665 2.65812 2.67171 2.68630 2.70585 Alpha virt. eigenvalues -- 2.71548 2.73409 2.73760 2.75968 2.77549 Alpha virt. eigenvalues -- 2.79618 2.79767 2.82362 2.82954 2.83428 Alpha virt. eigenvalues -- 2.83948 2.85672 2.87695 2.88274 2.89409 Alpha virt. eigenvalues -- 2.90513 2.90727 2.91108 2.92000 2.92403 Alpha virt. eigenvalues -- 2.93479 2.94453 2.94933 2.95592 2.95797 Alpha virt. eigenvalues -- 2.97569 2.99112 2.99578 2.99885 3.01770 Alpha virt. eigenvalues -- 3.03037 3.03757 3.05218 3.06630 3.07513 Alpha virt. eigenvalues -- 3.07887 3.08769 3.09409 3.13012 3.13534 Alpha virt. eigenvalues -- 3.14475 3.15083 3.15406 3.15589 3.16160 Alpha virt. eigenvalues -- 3.17018 3.17651 3.18204 3.21928 3.22127 Alpha virt. eigenvalues -- 3.22940 3.23781 3.24281 3.25143 3.26043 Alpha virt. eigenvalues -- 3.26471 3.28245 3.28811 3.28852 3.30073 Alpha virt. eigenvalues -- 3.30314 3.32152 3.32983 3.33167 3.33411 Alpha virt. eigenvalues -- 3.34650 3.35999 3.36469 3.37271 3.38659 Alpha virt. eigenvalues -- 3.39792 3.40040 3.40557 3.41261 3.41977 Alpha virt. eigenvalues -- 3.42296 3.42992 3.43557 3.43601 3.44020 Alpha virt. eigenvalues -- 3.44410 3.44915 3.45487 3.46490 3.46949 Alpha virt. eigenvalues -- 3.47520 3.48079 3.48311 3.48875 3.49214 Alpha virt. eigenvalues -- 3.49755 3.50927 3.52108 3.52920 3.53190 Alpha virt. eigenvalues -- 3.54099 3.54790 3.55204 3.55905 3.56513 Alpha virt. eigenvalues -- 3.56620 3.57705 3.57870 3.59348 3.59751 Alpha virt. eigenvalues -- 3.60023 3.60515 3.60850 3.61050 3.62231 Alpha virt. eigenvalues -- 3.62601 3.63312 3.64114 3.65018 3.65402 Alpha virt. eigenvalues -- 3.65572 3.65958 3.66729 3.66832 3.67299 Alpha virt. eigenvalues -- 3.68207 3.69376 3.69898 3.71086 3.72097 Alpha virt. eigenvalues -- 3.72590 3.72939 3.73287 3.74292 3.75438 Alpha virt. eigenvalues -- 3.76468 3.76883 3.77489 3.78076 3.79143 Alpha virt. eigenvalues -- 3.80181 3.82803 3.82959 3.83813 3.84315 Alpha virt. eigenvalues -- 3.85355 3.86544 3.86976 3.87720 3.88565 Alpha virt. eigenvalues -- 3.89073 3.90181 3.91727 3.91826 3.92515 Alpha virt. eigenvalues -- 3.93524 3.94846 3.96775 3.98641 3.99626 Alpha virt. eigenvalues -- 4.00242 4.00598 4.01498 4.02218 4.02741 Alpha virt. eigenvalues -- 4.03534 4.04031 4.06157 4.07079 4.07337 Alpha virt. eigenvalues -- 4.08043 4.08299 4.08633 4.10889 4.12247 Alpha virt. eigenvalues -- 4.13147 4.14075 4.14468 4.16071 4.17873 Alpha virt. eigenvalues -- 4.18235 4.20701 4.21878 4.24627 4.26517 Alpha virt. eigenvalues -- 4.31263 4.32272 4.39803 4.41522 4.46612 Alpha virt. eigenvalues -- 4.50165 4.53141 4.53908 4.56024 4.63829 Alpha virt. eigenvalues -- 4.65111 4.66365 4.67942 4.75193 4.78729 Alpha virt. eigenvalues -- 4.79857 4.80269 4.81806 4.83379 4.86551 Alpha virt. eigenvalues -- 4.87842 4.97034 4.98715 4.99737 5.01448 Alpha virt. eigenvalues -- 5.03575 5.04145 5.07167 5.08948 5.11139 Alpha virt. eigenvalues -- 5.12134 5.13713 5.15856 5.17444 5.18993 Alpha virt. eigenvalues -- 5.19182 5.23537 5.28187 5.28916 5.29522 Alpha virt. eigenvalues -- 5.32487 5.35403 5.39223 5.42457 5.48731 Alpha virt. eigenvalues -- 5.54915 5.56053 5.60701 5.62355 5.66552 Alpha virt. eigenvalues -- 5.75624 5.80815 5.91025 5.94990 6.40136 Alpha virt. eigenvalues -- 6.49594 6.53697 6.63337 6.80055 6.84046 Alpha virt. eigenvalues -- 6.96407 7.03353 7.15375 7.21546 7.43606 Alpha virt. eigenvalues -- 8.20153 8.26427 8.27473 8.29045 8.32782 Alpha virt. eigenvalues -- 8.34571 8.35371 8.35901 8.36805 8.40143 Alpha virt. eigenvalues -- 8.41396 8.43591 8.44021 8.46184 8.49629 Alpha virt. eigenvalues -- 8.51553 8.52433 8.53959 8.55505 8.56895 Alpha virt. eigenvalues -- 8.57414 8.57719 8.59581 8.66279 8.67957 Alpha virt. eigenvalues -- 8.70399 8.70762 8.72616 8.76098 8.77152 Alpha virt. eigenvalues -- 8.77702 8.77944 8.78556 8.79777 8.81636 Alpha virt. eigenvalues -- 8.86219 8.88291 8.89909 8.94924 8.99163 Alpha virt. eigenvalues -- 9.10681 9.17249 9.21685 9.23571 9.27947 Alpha virt. eigenvalues -- 9.30352 9.52364 9.59477 9.77280 9.79640 Alpha virt. eigenvalues -- 17.34138 17.75697 17.86251 23.76465 23.78319 Alpha virt. eigenvalues -- 23.89166 23.97906 24.00513 24.03555 24.10358 Alpha virt. eigenvalues -- 24.10568 24.11544 24.11981 24.13048 24.15324 Alpha virt. eigenvalues -- 24.16548 24.18363 24.23053 24.23654 24.25602 Alpha virt. eigenvalues -- 24.27094 24.28248 24.31351 24.32048 35.69545 Alpha virt. eigenvalues -- 35.69778 35.79403 35.81805 35.94716 50.18649 Alpha virt. eigenvalues -- 66.97521 67.01319 189.54435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.014291 0.000050 -0.002683 -0.039862 -0.042931 0.001079 2 F 0.000050 9.340563 0.000219 0.000888 0.000617 -0.000125 3 F -0.002683 0.000219 9.250922 -0.005107 0.000350 0.000113 4 O -0.039862 0.000888 -0.005107 8.356531 0.068102 0.000799 5 H -0.042931 0.000617 0.000350 0.068102 0.638483 -0.002258 6 N 0.001079 -0.000125 0.000113 0.000799 -0.002258 7.005086 7 N -0.000794 -0.001256 -0.008865 0.015612 0.004769 -0.028317 8 N 0.023318 0.001294 -0.007474 0.025931 -0.050302 0.076762 9 N -0.068799 -0.000010 -0.002710 0.007083 0.010091 -0.000007 10 N 0.000028 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000405 -0.004127 -0.000571 -0.000013 -0.001973 0.222616 12 C -0.007113 -0.002284 0.000784 -0.011316 0.032979 0.207700 13 C -0.145679 -0.001249 0.068284 -0.141746 0.010337 -0.004640 14 C -0.788391 0.019717 -0.230857 0.414818 -0.237242 0.018742 15 C -0.166443 -0.016741 -0.350964 -0.168041 0.198605 -0.029535 16 C -0.090818 -0.158661 -0.012244 0.028994 -0.014547 0.008210 17 C -0.023765 0.509523 -0.046758 0.151568 -0.121893 0.010332 18 C -0.016400 -0.313774 0.088684 0.007500 0.043993 -0.006617 19 C 0.060812 0.040222 -0.253128 0.031561 -0.032693 0.004038 20 C 0.181599 -0.073152 0.671743 -0.022551 0.064591 0.022615 21 C -0.137184 0.006037 0.043859 -0.001131 -0.055581 0.017037 22 C -0.351716 0.000891 0.086768 -0.274615 0.085446 0.005245 23 C -3.257512 -0.000037 0.001007 0.086849 0.048217 -0.000336 24 C 2.365625 0.000016 -0.000914 -0.103385 0.071295 -0.000008 25 C 0.364685 -0.000001 -0.000560 -0.006079 0.003046 -0.000001 26 C -0.319149 -0.000000 0.000082 -0.001734 0.004526 -0.000005 27 C -0.116118 0.000000 0.000005 0.000012 -0.000023 -0.000000 28 C -0.022590 -0.000000 -0.000004 -0.000063 0.000205 0.000000 29 C 0.016869 0.000000 0.000000 0.000274 -0.000159 0.000000 30 C 0.351463 0.000000 0.000264 -0.000967 -0.002082 0.000009 31 C -0.010739 -0.000000 -0.000000 0.000000 0.000017 -0.000000 32 H 0.000156 0.000408 0.000210 -0.000266 -0.000342 -0.021715 33 H -0.000798 -0.000032 0.000151 -0.001843 -0.005918 -0.003783 34 H 0.033228 -0.029011 -0.002827 0.004976 -0.035665 0.001727 35 H -0.000055 -0.009708 -0.002744 -0.000498 0.000057 0.000330 36 H 0.068520 -0.000259 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1.588286 0.285339 0.119844 -0.525047 0.119445 -0.308737 25 C 7.314598 0.890077 -0.995265 -0.195449 -0.801481 0.563573 26 C 0.890077 8.863657 -0.369375 0.810899 -1.162405 0.069766 27 C -0.995265 -0.369375 8.336186 -0.384794 -0.654176 -0.756089 28 C -0.195449 0.810899 -0.384794 9.247932 0.017958 0.495594 29 C -0.801481 -1.162405 -0.654176 0.017958 8.481687 -0.871124 30 C 0.563573 0.069766 -0.756089 0.495594 -0.871124 7.787033 31 C -1.151697 -0.607881 0.711275 -4.799021 -0.053531 -0.107209 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000005 33 H -0.000140 -0.000007 -0.000002 -0.000001 -0.000001 -0.000074 34 H -0.000117 -0.000688 -0.000076 0.000010 0.000039 0.000975 35 H -0.000011 -0.000006 -0.000000 0.000000 0.000001 0.000003 36 H 0.044329 0.014937 0.001617 0.002902 -0.023988 -0.000897 37 H -0.050134 -0.055880 -0.023629 -0.000769 0.031933 -0.022230 38 H -0.119139 0.604720 0.045557 0.073376 -0.086144 0.042231 39 H 0.066337 -0.052885 0.387053 -0.089308 0.049771 -0.031077 40 H 0.025941 -0.017170 0.048756 -0.067308 0.419373 -0.082865 41 H -0.107321 0.011165 -0.023136 0.023502 0.017672 0.459663 42 H -0.001854 -0.000492 -0.000230 0.000079 0.000602 0.002412 43 H -0.000147 0.002578 0.000709 -0.000139 -0.000458 -0.004714 31 32 33 34 35 36 1 S -0.010739 0.000156 -0.000798 0.033228 -0.000055 0.068520 2 F -0.000000 0.000408 -0.000032 -0.029011 -0.009708 -0.000259 3 F -0.000000 0.000210 0.000151 -0.002827 -0.002744 0.028418 4 O 0.000000 -0.000266 -0.001843 0.004976 -0.000498 0.017200 5 H 0.000017 -0.000342 -0.005918 -0.035665 0.000057 -0.000784 6 N -0.000000 -0.021715 -0.003783 0.001727 0.000330 -0.000198 7 N -0.000000 -0.064574 -0.005633 -0.001514 0.000712 -0.010793 8 N -0.000000 0.034554 -0.046959 0.039763 -0.001795 -0.010541 9 N -0.004046 -0.000010 0.000107 -0.001123 0.000008 -0.067716 10 N -0.332114 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.000000 0.390253 -0.028410 -0.004660 -0.000678 0.000534 12 C 0.000000 -0.019388 0.403522 -0.000617 0.000409 -0.002428 13 C 0.000073 0.039500 0.086966 -0.095127 -0.002133 0.193007 14 C -0.000619 -0.017372 -0.017812 -0.142318 0.008740 -0.338921 15 C -0.000109 0.006090 -0.030029 -0.113391 -0.021302 -0.134594 16 C 0.000033 -0.008213 0.008641 0.436080 -0.005084 -0.027110 17 C 0.000002 0.009090 0.023055 -0.070190 -0.143164 0.030801 18 C 0.000001 -0.005925 0.000979 -0.061118 0.433699 0.009116 19 C -0.000017 -0.001041 -0.009049 0.069835 -0.081752 0.059128 20 C -0.000023 -0.006256 -0.012887 0.092855 0.082876 0.107417 21 C -0.000255 0.000552 -0.008398 0.071039 0.000448 0.146180 22 C 0.004158 0.000219 0.001757 0.032171 0.000340 0.040185 23 C 0.014972 0.000036 -0.000118 -0.012010 -0.000020 -0.061699 24 C 0.088330 0.000115 -0.000838 0.000587 -0.000146 0.000482 25 C -1.151697 0.000006 -0.000140 -0.000117 -0.000011 0.044329 26 C -0.607881 0.000003 -0.000007 -0.000688 -0.000006 0.014937 27 C 0.711275 0.000000 -0.000002 -0.000076 -0.000000 0.001617 28 C -4.799021 -0.000000 -0.000001 0.000010 0.000000 0.002902 29 C -0.053531 -0.000001 -0.000001 0.000039 0.000001 -0.023988 30 C -0.107209 -0.000005 -0.000074 0.000975 0.000003 -0.000897 31 C 13.123524 -0.000000 0.000000 -0.000000 0.000000 -0.000005 32 H -0.000000 0.667854 0.003655 -0.000418 -0.000447 0.000727 33 H 0.000000 0.003655 0.645959 -0.000630 0.000020 0.000261 34 H -0.000000 -0.000418 -0.000630 0.792598 0.002752 -0.005225 35 H 0.000000 -0.000447 0.000020 0.002752 0.683125 -0.000389 36 H -0.000005 0.000727 0.000261 -0.005225 -0.000389 0.905869 37 H 0.003039 -0.000001 0.000156 -0.000202 -0.000001 -0.003342 38 H 0.015796 0.000000 -0.000006 -0.000028 -0.000000 0.001408 39 H -0.056522 -0.000000 -0.000000 0.000000 0.000000 -0.000106 40 H -0.026563 0.000000 0.000000 -0.000003 -0.000000 0.000254 41 H 0.013225 -0.000002 -0.000025 0.000211 0.000004 -0.009777 42 H 0.000013 -0.002744 0.008728 0.006877 0.000190 -0.041717 43 H -0.000003 0.000590 -0.013450 -0.006226 0.000006 0.002662 37 38 39 40 41 42 1 S -0.237948 0.014091 -0.000137 -0.000555 0.008651 0.014171 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000151 3 F -0.000005 0.000005 -0.000000 0.000001 0.000060 -0.021181 4 O 0.003180 -0.000238 0.000004 0.000006 -0.000384 0.015470 5 H 0.002282 -0.000147 0.000003 -0.000007 -0.000052 -0.003663 6 N 0.000001 -0.000000 0.000000 -0.000000 0.000003 -0.000660 7 N 0.000064 -0.000006 0.000000 -0.000000 0.000046 0.023028 8 N 0.000158 -0.000029 0.000000 -0.000001 0.000098 0.023624 9 N 0.012637 0.003542 -0.000226 0.001291 -0.028213 0.001399 10 N 0.000006 -0.000098 -0.004654 -0.004378 -0.000287 -0.000000 11 C -0.000030 0.000002 -0.000000 0.000000 0.000000 -0.001189 12 C -0.000018 -0.000016 0.000000 0.000001 -0.000027 0.000821 13 C -0.003585 0.001529 -0.000045 0.000108 -0.004756 0.100247 14 C 0.036393 -0.015060 0.000666 0.001347 -0.018126 -0.129643 15 C 0.003367 -0.001451 0.000053 0.000324 -0.007082 -0.221811 16 C 0.003143 -0.000499 0.000013 0.000036 -0.000220 0.018024 17 C 0.000383 -0.000061 0.000002 0.000018 -0.000648 0.003418 18 C 0.000089 0.000004 -0.000000 -0.000014 0.000244 0.011212 19 C 0.000079 -0.000075 0.000003 -0.000070 0.001888 0.010862 20 C 0.000176 0.000041 -0.000011 -0.000360 0.007104 0.108293 21 C 0.011566 -0.001982 0.000514 0.002663 -0.025132 0.184271 22 C 0.118027 -0.122237 0.010799 0.005627 0.034544 0.114589 23 C 0.666926 -0.124610 0.017268 0.004638 -0.015668 -0.007633 24 C -0.315790 0.027888 0.015787 0.004372 0.003302 0.015074 25 C -0.050134 -0.119139 0.066337 0.025941 -0.107321 -0.001854 26 C -0.055880 0.604720 -0.052885 -0.017170 0.011165 -0.000492 27 C -0.023629 0.045557 0.387053 0.048756 -0.023136 -0.000230 28 C -0.000769 0.073376 -0.089308 -0.067308 0.023502 0.000079 29 C 0.031933 -0.086144 0.049771 0.419373 0.017672 0.000602 30 C -0.022230 0.042231 -0.031077 -0.082865 0.459663 0.002412 31 C 0.003039 0.015796 -0.056522 -0.026563 0.013225 0.000013 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000002 -0.002744 33 H 0.000156 -0.000006 -0.000000 0.000000 -0.000025 0.008728 34 H -0.000202 -0.000028 0.000000 -0.000003 0.000211 0.006877 35 H -0.000001 -0.000000 0.000000 -0.000000 0.000004 0.000190 36 H -0.003342 0.001408 -0.000106 0.000254 -0.009777 -0.041717 37 H 0.832576 -0.055558 0.003385 -0.000090 -0.002185 0.000098 38 H -0.055558 0.735962 -0.023953 0.001500 -0.001677 -0.000033 39 H 0.003385 -0.023953 0.641513 -0.000430 0.001581 0.000001 40 H -0.000090 0.001500 -0.000430 0.638467 -0.020947 -0.000015 41 H -0.002185 -0.001677 0.001581 -0.020947 0.698691 0.000516 42 H 0.000098 -0.000033 0.000001 -0.000015 0.000516 0.768339 43 H 0.000253 0.000159 -0.000006 0.000022 -0.000549 -0.054098 43 1 S -0.028085 2 F -0.000134 3 F 0.004307 4 O -0.002979 5 H -0.004927 6 N -0.000619 7 N 0.015320 8 N -0.054265 9 N -0.003595 10 N 0.000000 11 C -0.012908 12 C 0.002975 13 C 0.497383 14 C -0.001856 15 C 0.006854 16 C -0.008771 17 C 0.004127 18 C -0.005696 19 C -0.001662 20 C -0.050473 21 C 0.006547 22 C -0.036791 23 C 0.032618 24 C -0.020661 25 C -0.000147 26 C 0.002578 27 C 0.000709 28 C -0.000139 29 C -0.000458 30 C -0.004714 31 C -0.000003 32 H 0.000590 33 H -0.013450 34 H -0.006226 35 H 0.000006 36 H 0.002662 37 H 0.000253 38 H 0.000159 39 H -0.000006 40 H 0.000022 41 H -0.000549 42 H -0.054098 43 H 0.644161 Mulliken charges: 1 1 S -0.642776 2 F -0.310038 3 F -0.296641 4 O -0.454539 5 H 0.325179 6 N -0.503619 7 N -0.370469 8 N 0.371720 9 N -0.151120 10 N -0.313445 11 C 0.296196 12 C 0.399066 13 C -0.231736 14 C 1.187705 15 C 1.414886 16 C -0.121767 17 C -0.359804 18 C 0.383451 19 C -0.843242 20 C -0.711342 21 C -0.379980 22 C 0.728691 23 C 0.943127 24 C -0.565293 25 C 0.772621 26 C -0.443589 27 C -0.467184 28 C 1.195090 29 C -0.374406 30 C -0.056216 31 C -0.824106 32 H -0.005300 33 H 0.002886 34 H -0.002539 35 H 0.056211 36 H 0.064534 37 H 0.041480 38 H -0.014763 39 H 0.064604 40 H 0.066032 41 H -0.015961 42 H 0.054457 43 H 0.091938 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.642776 2 F -0.310038 3 F -0.296641 4 O -0.129360 6 N -0.503619 7 N -0.370469 8 N 0.371720 9 N -0.151120 10 N -0.313445 11 C 0.290896 12 C 0.401953 13 C -0.085341 14 C 1.187705 15 C 1.414886 16 C -0.124305 17 C -0.359804 18 C 0.439662 19 C -0.843242 20 C -0.711342 21 C -0.315446 22 C 0.728691 23 C 0.984608 24 C -0.565293 25 C 0.772621 26 C -0.458353 27 C -0.402580 28 C 1.195090 29 C -0.308374 30 C -0.072176 31 C -0.824106 Electronic spatial extent (au): = 101951.2201 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0620 Y= -13.7888 Z= 11.7798 Tot= 18.1665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.9424 YY= -392.6520 ZZ= -126.7023 XY= -13.2902 XZ= 51.6029 YZ= -18.8552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.1565 YY= -158.5531 ZZ= 107.3966 XY= -13.2902 XZ= 51.6029 YZ= -18.8552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.7272 YYY= -6699.0665 ZZZ= -4720.3600 XYY= -662.0414 XXY= -1430.7859 XXZ= -1135.5941 XZZ= 196.0320 YZZ= -2062.0446 YYZ= -2102.5769 XYZ= 239.7850 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7574.2702 YYYY= -94100.8715 ZZZZ= -108736.8852 XXXY= -8529.2249 XXXZ= -5451.6281 YYYX= -12246.1514 YYYZ= -40301.8045 ZZZX= 253.4897 ZZZY= -50070.5088 XXYY= -12890.6158 XXZZ= -12331.1410 YYZZ= -35167.7615 XXYZ= -9039.1489 YYXZ= -1091.8070 ZZXY= 557.1016 N-N= 2.815111949933D+03 E-N=-9.741104714415D+03 KE= 1.747985977439D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\28-Jun-2023\0\\# APFD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=acetonitrile)\\isavuconazole_2113413_APFD_ acetonitrile_UV\\0,1\S,0,2.180817,5.33759,7.760668\F,0,-0.065329,7.398 006,1.234116\F,0,2.941065,10.139647,4.857081\O,0,2.665815,5.910225,5.0 7526\H,0,1.717754,5.73109,5.009071\N,0,4.865934,6.190707,1.581533\N,0, 4.824222,8.209453,2.60303\N,0,4.673127,7.214998,3.505714\N,0,1.849998, 7.718108,8.777659\N,0,-0.031876,9.14639,15.999502\C,0,4.9392,7.543445, 1.468844\C,0,4.68948,6.0234,2.87955\C,0,4.375556,7.505606,4.883143\C,0 ,2.865275,7.303771,5.167619\C,0,2.033317,8.086899,4.105113\C,0,1.29853 1,7.379781,3.150196\C,0,0.637454,8.089852,2.156826\C,0,0.641857,9.4872 07,2.121821\C,0,1.402793,10.181008,3.048612\C,0,2.095271,9.476727,3.99 7752\C,0,2.499602,7.834536,6.496029\C,0,2.164472,7.10959,7.622653\C,0, 1.772725,5.494185,9.386778\C,0,1.638388,6.841803,9.765017\C,0,1.282458 ,7.313119,11.110283\C,0,1.203281,6.432858,12.198623\C,0,0.864336,6.900 221,13.459523\C,0,0.600944,8.264504,13.64491\C,0,0.679952,9.154703,12. 563805\C,0,1.019232,8.676854,11.308204\C,0,0.251999,8.750668,14.943452 \H,0,5.089528,8.05258,0.526565\H,0,4.570687,5.088832,3.406844\H,0,1.27 343,6.296776,3.125134\H,0,0.009662,9.985068,1.385596\H,0,2.496896,8.91 2404,6.617828\H,0,1.634143,4.615686,10.003559\H,0,1.41456,5.375953,12. 075091\H,0,0.805607,6.21744,14.300479\H,0,0.474697,10.209451,12.714195 \H,0,1.082939,9.354952,10.464118\H,0,4.665399,8.536171,5.075208\H,0,4. 939799,6.833737,5.533994\\Version=ES64L-G16RevA.03\HF=-1753.9868594\RM SD=4.221e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 15 hours 51 minutes 26.0 seconds. Elapsed time: 0 days 3 hours 58 minutes 7.7 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 11:38:05 2023.