Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_chloroform_UV.com Output=isavuconazole_2113413_CAM_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-116234.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= 116236. 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_CAM_chloroform_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =chloroform) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=7,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; --------------------------------------- isavuconazole_2113413_CAM_chloroform_UV --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.7048 5.28771 7.30359 F -1.13324 7.89097 3.76615 F 3.82259 9.71566 3.91958 O 3.13677 5.68279 4.87709 H 3.38385 5.42999 3.96154 N 5.34424 7.38367 0.97604 N 4.51933 5.98726 2.53266 N 5.00589 7.10893 3.11684 N 2.01013 7.54971 8.46948 N -0.42263 9.36253 15.45027 C 4.74245 6.20294 1.25043 C 5.48771 7.92707 2.17092 C 4.92893 7.26956 4.55936 C 3.52246 6.99563 5.05491 C 2.37602 8.04801 4.91173 C 1.03759 7.52582 4.55143 C 0.08157 8.35659 4.10236 C 0.2748 9.78848 4.20792 C 1.55089 10.21599 4.18696 C 2.58596 9.40062 4.37245 C 3.02514 7.62423 6.28646 C 2.27531 6.93501 7.35641 C 1.06698 5.4902 8.88309 C 1.32229 6.7465 9.35221 C 0.93992 7.29274 10.66743 C 0.25716 6.51738 11.6111 C -0.09546 7.04455 12.84048 C 0.233 8.36827 13.14886 C 0.9152 9.15263 12.21518 C 1.26284 8.61512 10.98775 C -0.12988 8.91874 14.42228 H 4.46122 5.48368 0.49469 H 5.92148 8.8905 2.39395 H 0.83343 6.47013 4.66599 H -0.58071 10.40673 4.47338 H 3.62862 8.43019 6.69021 H 0.5505 4.67766 9.3713 H -0.00416 5.48912 11.38981 H -0.62418 6.43605 13.56486 H 1.16952 10.17869 12.45461 H 1.79109 9.21622 10.25867 H 5.26484 8.27144 4.80724 H 5.59074 6.54032 5.03338 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704802 5.287710 7.303587 2 9 0 -1.133238 7.890965 3.766148 3 9 0 3.822591 9.715659 3.919578 4 8 0 3.136766 5.682794 4.877088 5 1 0 3.383849 5.429995 3.961537 6 7 0 5.344239 7.383670 0.976039 7 7 0 4.519325 5.987257 2.532657 8 7 0 5.005887 7.108929 3.116842 9 7 0 2.010134 7.549707 8.469476 10 7 0 -0.422625 9.362527 15.450266 11 6 0 4.742445 6.202938 1.250427 12 6 0 5.487708 7.927065 2.170916 13 6 0 4.928925 7.269556 4.559359 14 6 0 3.522458 6.995626 5.054910 15 6 0 2.376018 8.048012 4.911733 16 6 0 1.037594 7.525821 4.551429 17 6 0 0.081570 8.356590 4.102359 18 6 0 0.274796 9.788481 4.207922 19 6 0 1.550890 10.215992 4.186962 20 6 0 2.585958 9.400616 4.372447 21 6 0 3.025142 7.624233 6.286463 22 6 0 2.275309 6.935005 7.356406 23 6 0 1.066982 5.490196 8.883087 24 6 0 1.322294 6.746502 9.352207 25 6 0 0.939916 7.292738 10.667430 26 6 0 0.257162 6.517382 11.611095 27 6 0 -0.095458 7.044545 12.840478 28 6 0 0.233003 8.368268 13.148858 29 6 0 0.915200 9.152632 12.215185 30 6 0 1.262839 8.615124 10.987752 31 6 0 -0.129879 8.918744 14.422282 32 1 0 4.461217 5.483680 0.494689 33 1 0 5.921477 8.890501 2.393952 34 1 0 0.833430 6.470126 4.665989 35 1 0 -0.580712 10.406729 4.473380 36 1 0 3.628624 8.430189 6.690205 37 1 0 0.550495 4.677662 9.371305 38 1 0 -0.004156 5.489124 11.389805 39 1 0 -0.624175 6.436050 13.564857 40 1 0 1.169523 10.178686 12.454614 41 1 0 1.791093 9.216217 10.258665 42 1 0 5.264837 8.271440 4.807236 43 1 0 5.590743 6.540318 5.033377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229233 0.000000 3 F 5.961818 5.283303 0.000000 4 O 2.845085 4.933877 4.201331 0.000000 5 H 3.742825 5.147682 4.308268 0.981423 0.000000 6 N 7.594499 7.071051 4.051914 4.794173 4.071016 7 N 5.583250 6.090737 4.038560 2.738708 1.908283 8 N 5.634078 6.222703 2.973149 2.936995 2.482607 9 N 2.563036 5.667322 5.355177 4.202370 5.167377 10 N 9.354061 11.797842 12.292409 11.747416 12.725759 11 C 6.834154 6.610744 4.506629 4.000178 3.129431 12 C 6.900789 6.810506 3.004913 4.229308 3.723964 13 C 4.674770 6.145336 2.759840 2.414663 2.475608 14 C 3.358184 4.913048 2.962708 1.379821 1.914648 15 C 3.713592 3.694849 2.420329 2.484793 2.961859 16 C 3.609526 2.337201 3.598727 2.812352 3.200839 17 C 4.722369 1.343727 3.984434 4.133233 4.414729 18 C 5.646680 2.403808 3.560238 5.049289 5.359414 19 C 5.833096 3.575944 2.341464 4.851923 5.129944 20 C 5.126794 4.059441 1.354106 3.792130 4.070787 21 C 2.870049 4.869831 3.257627 2.401663 3.216929 22 C 1.744090 5.042024 4.683792 2.908119 3.875442 23 C 1.715411 6.065288 7.077029 4.513217 5.439959 24 C 2.543861 6.208340 6.676888 4.944742 5.919673 25 C 3.990066 7.230736 7.727475 6.398916 7.376423 26 C 4.707694 8.084747 9.060943 7.371262 8.335126 27 C 6.081494 9.172616 10.102891 8.701564 9.672019 28 C 6.769285 9.493665 9.994009 9.168740 10.147322 29 C 6.299594 8.784881 8.808349 8.415628 9.384826 30 C 4.983983 7.643112 7.597539 7.032096 8.000714 31 C 8.199163 10.752500 11.250062 10.594955 11.573454 32 H 7.348287 6.913421 5.481547 4.582493 3.630790 33 H 7.407089 7.256101 2.722819 4.920362 4.568586 34 H 3.018993 2.587717 4.475008 2.443320 2.843020 35 H 6.279968 2.671054 4.491475 6.024797 6.383385 36 H 3.735305 5.613929 3.060462 3.328287 4.062845 37 H 2.445412 6.676680 8.112296 5.281768 6.153007 38 H 4.433766 8.072411 9.397440 7.233145 8.164633 39 H 6.778372 9.919205 11.115798 9.496810 10.454672 40 H 7.123289 9.275010 8.949861 9.027845 9.979262 41 H 4.916615 7.242982 6.675361 6.577027 7.518389 42 H 5.273354 6.493380 2.225709 3.351813 3.511002 43 H 4.671554 6.974384 3.801276 2.604184 2.692961 6 7 8 9 10 6 N 0.000000 7 N 2.248002 0.000000 8 N 2.184720 1.355051 0.000000 9 N 8.203379 6.631976 6.149757 0.000000 10 N 15.705917 14.236571 13.662386 7.611574 0.000000 11 C 1.353356 1.319248 2.091346 7.835431 15.436851 12 C 1.320452 2.198062 1.340251 7.204705 14.605948 13 C 3.609112 2.433019 1.453472 4.887417 12.313873 14 C 4.484044 2.893495 2.443257 3.775366 11.367908 15 C 4.974070 3.807949 3.319597 3.611054 10.982761 16 C 5.599180 4.308720 4.240187 4.037016 11.148559 17 C 6.198075 5.269855 5.174630 4.841707 11.403557 18 C 6.475140 5.939010 5.545600 5.117065 11.272007 19 C 5.720277 5.424991 4.768228 5.065561 11.466699 20 C 4.817860 4.332869 3.561521 4.532448 11.479159 21 C 5.799714 4.359281 3.772981 2.408597 9.944046 22 C 7.094273 5.403923 5.045811 1.298885 8.870303 23 C 9.187033 7.245254 7.168323 2.302650 7.767993 24 C 9.313550 7.569922 7.251206 1.377489 6.861097 25 C 10.645628 8.982816 8.577720 2.458130 5.386656 26 C 11.820881 10.043162 9.749495 3.742776 4.826613 27 C 13.056425 11.343071 10.980754 4.877947 3.505863 28 C 13.239021 11.693823 11.180684 5.071967 2.591308 29 C 12.209178 10.805585 10.182843 4.218837 3.507076 30 C 10.881576 9.433929 8.844787 2.834656 4.828398 31 C 14.598763 13.098546 12.548486 6.472234 1.157322 32 H 2.149741 2.100067 3.132696 8.594970 16.203908 33 H 2.148074 3.227088 2.129524 7.349036 14.523697 34 H 5.898957 4.286034 4.496368 4.125123 11.235848 35 H 7.515007 7.022002 6.627652 5.553723 11.027573 36 H 6.057246 4.903720 4.051112 2.561360 9.696419 37 H 10.039071 8.014597 8.054805 3.345517 7.736193 38 H 11.859222 9.957866 9.806437 4.102644 5.627229 39 H 13.964179 12.180577 11.887446 5.843178 3.487070 40 H 12.529886 11.279826 10.551544 4.847626 3.489267 41 H 10.106939 8.806851 8.110561 2.454879 5.645766 42 H 3.933511 3.308624 2.067829 4.952372 12.116591 43 H 4.151385 2.776223 2.082902 5.064228 12.354636 11 12 13 14 15 11 C 0.000000 12 C 2.091729 0.000000 13 C 3.481592 2.539531 0.000000 14 C 4.073182 3.612092 1.516166 0.000000 15 C 4.733861 4.148412 2.692117 1.562799 0.000000 16 C 5.135422 5.062742 3.899768 2.590202 1.481176 17 C 5.873286 5.756847 4.988722 3.820901 2.452509 18 C 6.446920 5.898196 5.303716 4.366318 2.817750 19 C 5.908795 4.980177 4.497920 3.874425 2.430281 20 C 4.962115 3.929153 3.172672 2.669600 1.471204 21 C 5.507347 4.805587 2.594817 1.469419 1.578237 22 C 6.626135 6.180048 3.870023 2.618385 2.688002 23 C 8.501443 8.398475 6.064268 4.790681 4.901801 24 C 8.810887 8.385424 6.021027 4.834206 4.745743 25 C 10.214051 9.657926 7.295290 6.185320 5.980040 26 C 11.294250 10.884062 8.492239 7.339921 7.191233 27 C 12.587410 12.074359 9.688756 8.585265 8.365413 28 C 12.907222 12.178744 9.850804 8.844018 8.517353 29 C 11.982254 11.103926 8.846900 7.919596 7.529581 30 C 10.617994 9.800997 7.521634 6.551890 6.203127 31 C 14.304297 13.514314 11.206631 10.236484 9.873613 32 H 1.080537 3.135849 4.464263 4.895188 5.516714 33 H 3.149724 1.079866 2.881251 4.052967 4.429367 34 H 5.197870 5.478172 4.174151 2.767360 2.220291 35 H 7.509679 6.948079 6.340769 5.367477 3.807618 36 H 5.982677 4.912566 2.752881 2.177942 2.208629 37 H 9.265396 9.315594 7.003098 5.730339 5.880440 38 H 11.218143 11.004183 8.611633 7.405231 7.360608 39 H 13.435034 13.015381 10.612759 9.482979 9.299255 40 H 12.413950 11.378531 9.215812 8.391889 7.930350 41 H 9.946792 8.985464 6.790992 5.916732 5.504228 42 H 4.147588 2.668042 1.085381 2.173690 2.899330 43 H 3.891548 3.182352 1.092925 2.117917 3.552801 16 17 18 19 20 16 C 0.000000 17 C 1.343809 0.000000 18 C 2.412362 1.448721 0.000000 19 C 2.762848 2.371378 1.345965 0.000000 20 C 2.438098 2.726701 2.349250 1.330642 0.000000 21 C 2.640147 3.737817 4.070467 3.646716 2.647995 22 C 3.122323 4.173993 4.696523 4.618986 3.883266 23 C 4.786219 5.660619 6.399998 6.679888 6.159914 24 C 4.871946 5.629626 6.067500 6.226506 5.782662 25 C 6.121220 6.705870 6.956749 7.135487 6.839548 26 C 7.173905 7.732699 8.093662 8.394713 8.132303 27 C 8.379962 8.837846 9.065721 9.362258 9.189593 28 C 8.675994 9.047774 9.053126 9.244809 9.144809 29 C 7.835474 8.194301 8.057958 8.123251 8.022560 30 C 6.531736 6.990771 6.951193 6.992603 6.791900 31 C 10.036781 10.337385 10.259306 10.453211 10.421476 32 H 5.687589 6.360047 7.060137 6.670657 5.822026 33 H 5.510841 6.108046 5.998488 4.906510 3.911566 34 H 1.081341 2.107539 3.396083 3.843921 3.427141 35 H 3.305244 2.186171 1.088390 2.159200 3.324192 36 H 3.479322 4.391350 4.388035 3.711104 2.720456 37 H 5.619651 6.443306 7.270282 7.651882 7.172028 38 H 7.210878 7.831767 8.375066 8.754564 8.441077 39 H 9.229895 9.681189 9.979939 10.342330 10.178114 40 H 8.337591 8.617647 8.304259 8.276527 8.242154 41 H 5.999812 6.446823 6.264035 6.158151 5.942506 42 H 4.300113 5.231669 5.249867 4.237856 2.939468 43 H 4.683445 5.875085 6.284205 5.526971 4.200817 21 22 23 24 25 21 C 0.000000 22 C 1.477181 0.000000 23 C 3.889854 2.424517 0.000000 24 C 3.615092 2.219683 1.365124 0.000000 25 C 4.863222 3.588053 2.539524 1.474584 0.000000 26 C 6.102339 4.727547 3.025384 2.507903 1.399226 27 C 7.282122 5.975582 4.407744 3.777153 2.419863 28 C 7.445945 6.306961 5.213024 4.269805 2.795349 29 C 6.475925 5.511397 4.953721 3.761892 2.419786 30 C 5.117587 4.127296 3.772685 2.484007 1.398424 31 C 8.821648 7.723131 6.623451 5.703780 4.229335 32 H 6.339474 7.346271 9.049094 9.481729 10.915902 33 H 5.014363 6.460995 8.788462 8.611999 9.788730 34 H 2.959983 3.087632 4.335750 4.719747 6.058492 35 H 4.902218 5.340558 6.806813 6.389182 7.097570 36 H 1.084787 2.123879 4.473734 3.903872 4.933687 37 H 4.931775 3.482872 1.079503 2.208198 2.944522 38 H 6.307094 4.853333 2.725981 2.737202 2.160121 39 H 8.228263 6.870286 5.066914 4.650972 3.402261 40 H 6.929260 6.142960 5.894765 4.629056 3.402270 41 H 4.453726 3.723104 4.037299 2.672252 2.142747 42 H 2.761018 4.149892 6.478415 6.206919 7.348787 43 H 3.054080 4.067474 6.032200 6.075727 7.344309 26 27 28 29 30 26 C 0.000000 27 C 1.383338 0.000000 28 C 2.406466 1.398294 0.000000 29 C 2.782531 2.420011 1.397271 0.000000 30 C 2.408415 2.782855 2.406632 1.384326 0.000000 31 C 3.717407 2.452735 1.433986 2.453196 3.718581 32 H 11.929673 13.252098 13.650151 12.783015 11.407889 33 H 11.075734 12.195941 12.177827 11.026701 9.779169 34 H 6.969133 8.247124 8.713353 8.012046 6.689551 35 H 8.171660 9.030398 8.948820 7.984113 7.003254 36 H 6.264243 7.322203 7.297142 6.197580 4.909180 37 H 2.913292 4.249065 5.290679 5.314698 4.315547 38 H 1.083776 2.128878 3.382304 3.866233 3.396881 39 H 2.144891 1.083759 2.154362 3.401633 3.866608 40 H 3.866403 3.401751 2.153290 1.083879 2.145954 41 H 3.386107 3.865358 3.391147 2.144575 1.082559 42 H 8.628211 9.735040 9.742248 8.635598 7.371084 43 H 8.468411 9.671502 9.894838 8.958976 7.647886 31 32 33 34 35 31 C 0.000000 32 H 15.061729 0.000000 33 H 13.464785 4.164852 0.000000 34 H 10.104897 5.615484 6.075244 0.000000 35 H 10.069657 8.092431 6.992956 4.187331 0.000000 36 H 8.611042 6.910828 4.891508 3.968930 5.151653 37 H 6.630389 9.733331 9.761092 5.043112 7.621778 38 H 4.579740 11.774682 11.296365 6.846431 8.506009 39 H 2.672691 14.056938 13.177974 9.017518 9.920843 40 H 2.673503 13.263413 11.200777 8.633021 8.174070 41 H 4.595033 10.788727 8.889312 6.303662 6.364927 42 H 11.044051 5.197641 2.576500 4.785609 6.232284 43 H 11.248732 4.794998 3.549551 4.771994 7.304080 36 37 38 39 40 36 H 0.000000 37 H 5.544784 0.000000 38 H 6.628212 2.245095 0.000000 39 H 8.326087 4.696558 2.451927 0.000000 40 H 6.506368 6.336502 4.950084 4.296198 0.000000 41 H 4.090020 4.788003 4.288778 4.949116 2.476871 42 H 2.499593 7.481376 8.878839 10.711911 8.882093 43 H 3.188511 6.905882 8.533000 10.555673 9.373349 41 42 43 41 H 0.000000 42 H 6.532808 0.000000 43 H 6.992954 1.775989 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): 0.3193392 0.0637135 0.0615754 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 2858.8031221699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.07D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.86D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2006 1919. Error on total polarization charges = 0.01925 SCF Done: E(RCAM-B3LYP) = -1754.54296029 A.U. after 18 cycles NFock= 18 Conv=0.44D-08 -V/T= 2.0028 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 0.14175507D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 36081072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3332 3225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2006 1919. 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 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 17 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 146 NMult 136 NNew 10 Iteration 8 Dimension 152 NMult 146 NNew 6 *********************************************************************** 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 0.0705 -0.9573 0.5902 1.2698 0.0807 2 -0.3891 -0.5862 0.2898 0.5790 0.0493 3 0.2264 -0.7537 0.8794 1.3927 0.1396 4 -0.4149 1.0335 2.3851 6.9290 0.7524 5 1.0873 -0.7157 -0.2877 1.7771 0.2074 6 -0.0344 0.4100 -0.5316 0.4519 0.0541 7 -0.1001 -0.1084 1.1897 1.4372 0.1803 8 0.3243 -0.2191 -0.8103 0.8097 0.1046 9 0.0636 -0.0459 0.1196 0.0204 0.0027 10 -0.1440 0.0872 0.7497 0.5903 0.0782 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0068 0.0910 -0.0567 0.0115 0.0808 2 0.0496 0.0757 -0.0369 0.0095 0.0498 3 -0.0342 0.1137 -0.1318 0.0315 0.1396 4 0.0673 -0.1684 -0.3880 0.1834 0.7507 5 -0.1903 0.1254 0.0498 0.0544 0.2072 6 0.0065 -0.0736 0.0952 0.0145 0.0538 7 0.0192 0.0216 -0.2240 0.0510 0.1808 8 -0.0629 0.0417 0.1571 0.0304 0.1045 9 -0.0121 0.0086 -0.0234 0.0008 0.0026 10 0.0287 -0.0180 -0.1487 0.0233 0.0781 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.7312 0.3091 0.1929 2 -0.8411 0.3716 -1.3667 3 -3.2123 0.6598 1.3441 4 -1.8608 2.4417 -1.1390 5 -1.1778 -2.1374 3.5077 6 2.1871 -0.5481 -0.6592 7 -2.3880 1.4573 0.7842 8 1.6589 -1.4473 2.1610 9 0.0623 0.1647 -0.0108 10 -1.9038 1.4697 -0.0770 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1823 3.2159 -1.4954 0.2064 -0.1944 -0.1264 2 0.3149 2.4869 -0.9363 1.1446 0.2787 -0.0144 3 -0.1136 3.1007 -3.4110 -0.3007 -0.5240 -0.6630 4 0.1620 -4.3491 -15.7383 0.6843 1.1287 -9.1320 5 -1.3795 3.8589 2.3495 -2.5609 -1.7280 1.8714 6 0.1751 -2.1688 3.4779 -0.0399 -0.2341 0.4094 7 0.2683 0.3953 -7.4932 0.3656 -0.1304 -3.7695 8 -0.7750 1.7447 4.6309 -0.7957 -0.3096 3.1424 9 -0.0610 0.3171 -0.7156 -0.1560 -0.0731 -0.1496 10 0.1551 -0.2365 -5.1509 0.1436 0.3590 -1.9559 <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 86.0428 49.7243 79.2182 71.6618 81.23 2 42.0947 138.8857 22.6279 67.8694 76.78 3 -6.8043 -198.5760 241.1690 11.9296 89.31 4 -96.9500 -69.2947 -243.4503 -136.5650 93.86 5 -8.5362 343.1728 193.1223 175.9196 82.47 6 -85.4345 -82.4824 136.1038 -10.6044 91.64 7 -419.7371 -398.8906 103.7979 -238.2766 106.84 8 304.6614 296.1312 36.5300 212.4409 71.05 9 10.7080 -4.2126 -3.1971 1.0994 79.20 10 -53.1443 -138.7177 -55.8181 -82.5601 100.93 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 86.2869 209.2294 -80.4919 71.6748 2 -231.4053 154.0500 280.0893 67.5780 3 514.3694 351.6683 -835.9019 10.0453 4 -546.0113 -1784.5563 1921.0368 -136.5103 5 905.5879 -1081.7502 713.6989 179.1788 6 53.2576 158.9092 -247.7898 -11.8743 7 -169.0930 111.6957 -659.8076 -239.0683 8 -380.4051 -224.2489 1238.2631 211.2030 9 -2.8022 5.3484 0.9144 1.1535 10 -193.9185 -90.5797 40.8353 -81.2210 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0005 -0.0871 -0.0335 0.1211 0.0807 2 -0.0193 -0.0444 -0.0107 0.0744 0.0496 3 -0.0077 -0.0857 -0.1159 0.2094 0.1396 4 -0.0279 -0.1740 -0.9254 1.1273 0.7515 5 -0.2069 -0.0897 -0.0143 0.3110 0.2073 6 -0.0002 -0.0302 -0.0506 0.0810 0.0540 7 -0.0019 -0.0023 -0.2666 0.2708 0.1805 8 -0.0204 -0.0091 -0.1273 0.1568 0.1046 9 -0.0008 -0.0004 -0.0028 0.0040 0.0026 10 -0.0041 -0.0016 -0.1115 0.1172 0.0781 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5934 eV 478.08 nm f=0.0807 =0.000 106 ->109 -0.18438 107 ->109 -0.39361 108 ->109 0.54446 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.44765450 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 3.4781 eV 356.47 nm f=0.0493 =0.000 106 ->109 0.65524 107 ->109 -0.20035 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0910 eV 303.07 nm f=0.1396 =0.000 104 ->109 0.23185 106 ->109 0.13263 107 ->109 0.46897 108 ->109 0.40569 108 ->111 0.11342 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4321 eV 279.74 nm f=0.7524 =0.000 107 ->110 0.41998 108 ->110 0.54035 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7646 eV 260.22 nm f=0.2074 =0.000 100 ->109 0.20700 102 ->109 -0.30037 103 ->109 -0.21852 104 ->109 0.41454 105 ->110 0.10292 107 ->109 -0.16371 108 ->111 -0.17549 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.8900 eV 253.55 nm f=0.0541 =0.000 102 ->109 0.11253 105 ->110 0.44343 107 ->109 0.11266 107 ->111 -0.23445 107 ->113 -0.18043 108 ->111 -0.31342 108 ->113 -0.14538 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1196 eV 242.18 nm f=0.1803 =0.000 104 ->111 0.10422 105 ->110 0.27429 107 ->109 -0.11870 107 ->110 0.12052 108 ->111 0.46284 108 ->113 -0.25775 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2736 eV 235.10 nm f=0.1046 =0.000 97 ->109 0.11109 102 ->109 -0.19288 107 ->110 -0.12295 107 ->111 -0.10175 107 ->112 0.10270 107 ->117 -0.18464 107 ->120 0.14384 107 ->121 -0.13341 107 ->122 -0.11245 107 ->123 -0.11959 108 ->112 -0.14428 108 ->116 -0.12189 108 ->117 0.22471 108 ->119 0.10887 108 ->120 -0.18549 108 ->121 0.17153 108 ->122 0.13128 108 ->123 0.14838 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3385 eV 232.24 nm f=0.0027 =0.000 100 ->109 0.19291 100 ->111 0.10164 101 ->109 0.32378 101 ->110 -0.13685 101 ->111 0.25436 101 ->113 -0.12228 102 ->109 0.25579 102 ->111 0.16438 103 ->109 0.17300 104 ->109 0.15635 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4036 eV 229.45 nm f=0.0782 =0.000 101 ->109 -0.20068 101 ->110 0.11418 101 ->111 -0.12423 102 ->109 0.19357 103 ->109 0.14570 104 ->109 0.20374 104 ->110 -0.14734 105 ->109 -0.10834 105 ->110 -0.10230 107 ->110 0.28657 107 ->111 -0.25434 107 ->113 0.13645 108 ->110 -0.21092 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97304 -24.78849 -24.78106 -19.23260 -14.49844 Alpha occ. eigenvalues -- -14.43805 -14.40642 -14.39915 -14.39864 -10.36731 Alpha occ. eigenvalues -- -10.36543 -10.35280 -10.34022 -10.33319 -10.32328 Alpha occ. eigenvalues -- -10.31837 -10.31498 -10.31156 -10.30359 -10.30132 Alpha occ. eigenvalues -- -10.30091 -10.29519 -10.29143 -10.28779 -10.28154 Alpha occ. eigenvalues -- -10.27862 -10.27763 -10.27098 -10.26629 -10.24631 Alpha occ. eigenvalues -- -8.06100 -6.02480 -6.02083 -6.01811 -1.33382 Alpha occ. eigenvalues -- -1.32820 -1.19688 -1.16261 -1.07724 -1.01609 Alpha occ. eigenvalues -- -1.00835 -1.00434 -0.97503 -0.95583 -0.94402 Alpha occ. eigenvalues -- -0.90333 -0.89942 -0.85804 -0.85759 -0.85044 Alpha occ. eigenvalues -- -0.84322 -0.81269 -0.75225 -0.73636 -0.73101 Alpha occ. eigenvalues -- -0.71778 -0.71208 -0.70992 -0.69873 -0.66794 Alpha occ. eigenvalues -- -0.65631 -0.64660 -0.64580 -0.64060 -0.62317 Alpha occ. eigenvalues -- -0.62116 -0.60474 -0.60054 -0.58008 -0.57445 Alpha occ. eigenvalues -- -0.57236 -0.56085 -0.55889 -0.54862 -0.54473 Alpha occ. eigenvalues -- -0.53559 -0.53093 -0.52161 -0.51908 -0.51824 Alpha occ. eigenvalues -- -0.51434 -0.50376 -0.49898 -0.48847 -0.48694 Alpha occ. eigenvalues -- -0.48191 -0.47363 -0.46466 -0.45940 -0.45410 Alpha occ. eigenvalues -- -0.45026 -0.44347 -0.43506 -0.43155 -0.41326 Alpha occ. eigenvalues -- -0.41056 -0.40342 -0.37820 -0.37482 -0.36777 Alpha occ. eigenvalues -- -0.36540 -0.35808 -0.35326 -0.34594 -0.33739 Alpha occ. eigenvalues -- -0.32367 -0.29911 -0.28470 Alpha virt. eigenvalues -- -0.07397 -0.03724 -0.00561 0.00904 0.01459 Alpha virt. eigenvalues -- 0.01600 0.02222 0.02328 0.02575 0.02902 Alpha virt. eigenvalues -- 0.03340 0.03914 0.04256 0.04436 0.04552 Alpha virt. eigenvalues -- 0.05047 0.05368 0.05599 0.05886 0.06187 Alpha virt. eigenvalues -- 0.06410 0.06661 0.06758 0.07187 0.07526 Alpha virt. eigenvalues -- 0.07629 0.07926 0.08226 0.08468 0.08670 Alpha virt. eigenvalues -- 0.08841 0.09282 0.09481 0.09844 0.10200 Alpha virt. eigenvalues -- 0.10761 0.10861 0.11130 0.11170 0.11375 Alpha virt. eigenvalues -- 0.11994 0.12281 0.12539 0.12690 0.12826 Alpha virt. eigenvalues -- 0.13045 0.13276 0.13301 0.13512 0.13551 Alpha virt. eigenvalues -- 0.14045 0.14204 0.14406 0.14512 0.14922 Alpha virt. eigenvalues -- 0.15311 0.15431 0.15521 0.15800 0.15975 Alpha virt. eigenvalues -- 0.16241 0.16539 0.16661 0.16903 0.17002 Alpha virt. eigenvalues -- 0.17214 0.17488 0.17531 0.17855 0.18128 Alpha virt. eigenvalues -- 0.18446 0.18640 0.18850 0.19119 0.19304 Alpha virt. eigenvalues -- 0.19551 0.19703 0.20100 0.20369 0.20597 Alpha virt. eigenvalues -- 0.20708 0.20934 0.21031 0.21737 0.21871 Alpha virt. eigenvalues -- 0.22284 0.22467 0.22579 0.23095 0.23408 Alpha virt. eigenvalues -- 0.23652 0.23943 0.24158 0.24324 0.24575 Alpha virt. eigenvalues -- 0.24654 0.25115 0.25289 0.25510 0.25838 Alpha virt. eigenvalues -- 0.26186 0.26224 0.26378 0.26533 0.26842 Alpha virt. eigenvalues -- 0.27043 0.27584 0.27776 0.28057 0.28229 Alpha virt. eigenvalues -- 0.28521 0.28601 0.29253 0.29310 0.29571 Alpha virt. eigenvalues -- 0.29656 0.30039 0.30167 0.30459 0.30573 Alpha virt. eigenvalues -- 0.30663 0.31042 0.31266 0.31309 0.31487 Alpha virt. eigenvalues -- 0.31597 0.32070 0.32449 0.32736 0.32797 Alpha virt. eigenvalues -- 0.33023 0.33281 0.33678 0.33772 0.34020 Alpha virt. eigenvalues -- 0.34248 0.34509 0.34577 0.35023 0.35221 Alpha virt. eigenvalues -- 0.35488 0.35791 0.36298 0.36503 0.36760 Alpha virt. eigenvalues -- 0.37036 0.37262 0.37543 0.37713 0.38190 Alpha virt. eigenvalues -- 0.38613 0.38953 0.39135 0.39451 0.39819 Alpha virt. eigenvalues -- 0.40398 0.40607 0.40986 0.41201 0.41478 Alpha virt. eigenvalues -- 0.41753 0.42414 0.42931 0.43167 0.43414 Alpha virt. eigenvalues -- 0.43758 0.43797 0.44626 0.44719 0.45065 Alpha virt. eigenvalues -- 0.45413 0.45773 0.46054 0.46597 0.46981 Alpha virt. eigenvalues -- 0.47536 0.47920 0.48387 0.48489 0.49215 Alpha virt. eigenvalues -- 0.49500 0.49648 0.50029 0.50600 0.50654 Alpha virt. eigenvalues -- 0.51109 0.51459 0.51670 0.52183 0.52692 Alpha virt. eigenvalues -- 0.52895 0.53431 0.53840 0.54152 0.54398 Alpha virt. eigenvalues -- 0.55149 0.55558 0.55736 0.56481 0.57067 Alpha virt. eigenvalues -- 0.57455 0.57586 0.58161 0.58454 0.58564 Alpha virt. eigenvalues -- 0.58933 0.59586 0.59976 0.60226 0.60559 Alpha virt. eigenvalues -- 0.60883 0.61489 0.61577 0.62150 0.62402 Alpha virt. eigenvalues -- 0.62715 0.63075 0.63282 0.63689 0.63873 Alpha virt. eigenvalues -- 0.64075 0.64359 0.64519 0.65105 0.65589 Alpha virt. eigenvalues -- 0.66130 0.66359 0.66992 0.67347 0.67620 Alpha virt. eigenvalues -- 0.68063 0.68169 0.68795 0.69438 0.69797 Alpha virt. eigenvalues -- 0.69889 0.70492 0.70848 0.71069 0.71342 Alpha virt. eigenvalues -- 0.72019 0.72511 0.72673 0.72897 0.73284 Alpha virt. eigenvalues -- 0.73431 0.73594 0.74228 0.74321 0.74691 Alpha virt. eigenvalues -- 0.75531 0.75767 0.75936 0.76230 0.76450 Alpha virt. eigenvalues -- 0.76861 0.77692 0.77752 0.77989 0.78092 Alpha virt. eigenvalues -- 0.78580 0.78891 0.79224 0.79384 0.79848 Alpha virt. eigenvalues -- 0.80016 0.80182 0.80719 0.80835 0.81644 Alpha virt. eigenvalues -- 0.81852 0.82327 0.82365 0.82709 0.82960 Alpha virt. eigenvalues -- 0.83397 0.83798 0.84011 0.84151 0.84268 Alpha virt. eigenvalues -- 0.85146 0.85568 0.85786 0.86074 0.86888 Alpha virt. eigenvalues -- 0.87147 0.87352 0.87882 0.88136 0.88556 Alpha virt. eigenvalues -- 0.88776 0.89509 0.89818 0.90187 0.90518 Alpha virt. eigenvalues -- 0.90973 0.91383 0.91730 0.91858 0.92294 Alpha virt. eigenvalues -- 0.92628 0.92905 0.93679 0.93925 0.94162 Alpha virt. eigenvalues -- 0.94353 0.94662 0.95338 0.95440 0.95999 Alpha virt. eigenvalues -- 0.96281 0.96385 0.96920 0.97156 0.97548 Alpha virt. eigenvalues -- 0.98224 0.98585 0.99067 0.99210 0.99620 Alpha virt. eigenvalues -- 1.00049 1.00285 1.00489 1.00920 1.01248 Alpha virt. eigenvalues -- 1.02252 1.02733 1.03283 1.03439 1.04106 Alpha virt. eigenvalues -- 1.04367 1.04915 1.05391 1.06114 1.06574 Alpha virt. eigenvalues -- 1.06748 1.06846 1.07636 1.07825 1.08660 Alpha virt. eigenvalues -- 1.09357 1.09392 1.10127 1.11049 1.11357 Alpha virt. eigenvalues -- 1.11503 1.12610 1.12806 1.14141 1.14430 Alpha virt. eigenvalues -- 1.14851 1.15670 1.15963 1.16686 1.16800 Alpha virt. eigenvalues -- 1.17287 1.17578 1.17957 1.18186 1.19562 Alpha virt. eigenvalues -- 1.19946 1.20255 1.20942 1.21891 1.22463 Alpha virt. eigenvalues -- 1.22996 1.23551 1.23716 1.24294 1.25143 Alpha virt. eigenvalues -- 1.25386 1.26081 1.26905 1.27331 1.27861 Alpha virt. eigenvalues -- 1.28578 1.29220 1.29306 1.30176 1.30872 Alpha virt. eigenvalues -- 1.31135 1.32067 1.32512 1.32744 1.33227 Alpha virt. eigenvalues -- 1.33528 1.33729 1.34185 1.34841 1.35770 Alpha virt. eigenvalues -- 1.36189 1.36830 1.37276 1.37549 1.38349 Alpha virt. eigenvalues -- 1.39322 1.39565 1.40944 1.41263 1.41521 Alpha virt. eigenvalues -- 1.42747 1.42977 1.43624 1.44428 1.44755 Alpha virt. eigenvalues -- 1.45449 1.46501 1.46555 1.47320 1.47969 Alpha virt. eigenvalues -- 1.48690 1.49456 1.49487 1.50086 1.50414 Alpha virt. eigenvalues -- 1.51173 1.51443 1.51903 1.53095 1.53797 Alpha virt. eigenvalues -- 1.54304 1.55046 1.55313 1.55952 1.57164 Alpha virt. eigenvalues -- 1.57658 1.58228 1.58514 1.59114 1.59640 Alpha virt. eigenvalues -- 1.60354 1.60785 1.61000 1.62236 1.62617 Alpha virt. eigenvalues -- 1.63373 1.63711 1.64630 1.65043 1.65626 Alpha virt. eigenvalues -- 1.66302 1.67089 1.67738 1.68769 1.69517 Alpha virt. eigenvalues -- 1.70438 1.72351 1.72955 1.73883 1.74552 Alpha virt. eigenvalues -- 1.76294 1.76766 1.77719 1.78488 1.79812 Alpha virt. eigenvalues -- 1.80057 1.80580 1.80792 1.82308 1.82535 Alpha virt. eigenvalues -- 1.83273 1.84419 1.85014 1.86250 1.86934 Alpha virt. eigenvalues -- 1.87137 1.88126 1.88893 1.90509 1.92077 Alpha virt. eigenvalues -- 1.92819 1.93909 1.94817 1.95281 1.96541 Alpha virt. eigenvalues -- 1.97983 1.98381 1.99309 1.99775 2.03120 Alpha virt. eigenvalues -- 2.03204 2.03904 2.05062 2.06732 2.07586 Alpha virt. eigenvalues -- 2.08007 2.08584 2.10230 2.10874 2.11133 Alpha virt. eigenvalues -- 2.11573 2.12341 2.13349 2.14845 2.15674 Alpha virt. eigenvalues -- 2.16424 2.17247 2.18235 2.18928 2.20495 Alpha virt. eigenvalues -- 2.20751 2.21930 2.22287 2.24322 2.26088 Alpha virt. eigenvalues -- 2.27629 2.28667 2.30808 2.31719 2.32559 Alpha virt. eigenvalues -- 2.33282 2.34089 2.35523 2.36286 2.37389 Alpha virt. eigenvalues -- 2.38701 2.39342 2.41054 2.42856 2.44206 Alpha virt. eigenvalues -- 2.45664 2.47081 2.47808 2.48653 2.50014 Alpha virt. eigenvalues -- 2.50616 2.52494 2.53593 2.54057 2.56290 Alpha virt. eigenvalues -- 2.57214 2.58792 2.59569 2.60921 2.61405 Alpha virt. eigenvalues -- 2.62346 2.62621 2.64600 2.67317 2.69606 Alpha virt. eigenvalues -- 2.71093 2.71282 2.71521 2.71856 2.76802 Alpha virt. eigenvalues -- 2.78505 2.80493 2.81424 2.82442 2.82978 Alpha virt. eigenvalues -- 2.85765 2.86603 2.88324 2.88564 2.90300 Alpha virt. eigenvalues -- 2.90942 2.91426 2.91850 2.93265 2.94680 Alpha virt. eigenvalues -- 2.95311 2.96539 2.96783 2.97520 2.98151 Alpha virt. eigenvalues -- 2.99693 3.00444 3.00630 3.01759 3.02257 Alpha virt. eigenvalues -- 3.03238 3.03709 3.04549 3.05712 3.06993 Alpha virt. eigenvalues -- 3.08755 3.09352 3.11142 3.12188 3.13187 Alpha virt. eigenvalues -- 3.14212 3.15376 3.16502 3.18291 3.18454 Alpha virt. eigenvalues -- 3.19964 3.20765 3.21238 3.21580 3.22366 Alpha virt. eigenvalues -- 3.23727 3.24319 3.25649 3.26741 3.28628 Alpha virt. eigenvalues -- 3.29418 3.30211 3.30999 3.31954 3.32843 Alpha virt. eigenvalues -- 3.33816 3.34056 3.35215 3.35718 3.37472 Alpha virt. eigenvalues -- 3.37983 3.38299 3.39724 3.40046 3.40279 Alpha virt. eigenvalues -- 3.40983 3.41959 3.42589 3.43274 3.43844 Alpha virt. eigenvalues -- 3.44294 3.45634 3.46346 3.46586 3.47510 Alpha virt. eigenvalues -- 3.47699 3.47771 3.48271 3.48696 3.49359 Alpha virt. eigenvalues -- 3.50990 3.51089 3.51605 3.52122 3.52440 Alpha virt. eigenvalues -- 3.53009 3.53718 3.54815 3.55311 3.55657 Alpha virt. eigenvalues -- 3.56385 3.56681 3.57254 3.58023 3.58859 Alpha virt. eigenvalues -- 3.60004 3.61312 3.61979 3.62537 3.64076 Alpha virt. eigenvalues -- 3.64366 3.65075 3.65745 3.66216 3.66887 Alpha virt. eigenvalues -- 3.67010 3.67345 3.67673 3.68001 3.69800 Alpha virt. eigenvalues -- 3.69989 3.70458 3.72041 3.72425 3.72929 Alpha virt. eigenvalues -- 3.73098 3.73248 3.73826 3.74208 3.75268 Alpha virt. eigenvalues -- 3.75512 3.76329 3.76581 3.77252 3.77488 Alpha virt. eigenvalues -- 3.79187 3.80962 3.81247 3.81769 3.82590 Alpha virt. eigenvalues -- 3.82814 3.83686 3.84353 3.84814 3.86144 Alpha virt. eigenvalues -- 3.86771 3.88277 3.88656 3.90325 3.90724 Alpha virt. eigenvalues -- 3.91021 3.91779 3.93230 3.94486 3.94753 Alpha virt. eigenvalues -- 3.95571 3.96181 3.98362 3.98678 3.99283 Alpha virt. eigenvalues -- 4.00191 4.00458 4.02094 4.02783 4.03556 Alpha virt. eigenvalues -- 4.04018 4.05199 4.05546 4.06681 4.07251 Alpha virt. eigenvalues -- 4.07851 4.09184 4.10500 4.10896 4.12447 Alpha virt. eigenvalues -- 4.13926 4.14079 4.14742 4.16519 4.18210 Alpha virt. eigenvalues -- 4.19925 4.20522 4.21414 4.22287 4.23841 Alpha virt. eigenvalues -- 4.26729 4.27286 4.28358 4.31945 4.34001 Alpha virt. eigenvalues -- 4.35948 4.39202 4.44440 4.47584 4.51218 Alpha virt. eigenvalues -- 4.52617 4.56615 4.61181 4.64584 4.66815 Alpha virt. eigenvalues -- 4.69124 4.75325 4.75517 4.81782 4.84320 Alpha virt. eigenvalues -- 4.87258 4.88781 4.90222 4.91397 4.94144 Alpha virt. eigenvalues -- 5.00934 5.06320 5.07172 5.09103 5.09310 Alpha virt. eigenvalues -- 5.11337 5.11991 5.13268 5.14095 5.15872 Alpha virt. eigenvalues -- 5.16576 5.19099 5.19298 5.21667 5.24439 Alpha virt. eigenvalues -- 5.26283 5.27111 5.30048 5.32383 5.36994 Alpha virt. eigenvalues -- 5.37471 5.40785 5.41435 5.46926 5.53245 Alpha virt. eigenvalues -- 5.58390 5.62383 5.63928 5.70265 5.76273 Alpha virt. eigenvalues -- 5.83293 5.86250 6.02047 6.03171 6.42977 Alpha virt. eigenvalues -- 6.49679 6.54754 6.64636 6.82768 6.87235 Alpha virt. eigenvalues -- 7.02662 7.13845 7.18127 7.34149 7.53821 Alpha virt. eigenvalues -- 8.27315 8.33017 8.34572 8.35554 8.37152 Alpha virt. eigenvalues -- 8.40632 8.42174 8.42394 8.42869 8.47359 Alpha virt. eigenvalues -- 8.48942 8.50776 8.52261 8.54236 8.56972 Alpha virt. eigenvalues -- 8.58073 8.58323 8.59373 8.61762 8.63394 Alpha virt. eigenvalues -- 8.63746 8.64924 8.66694 8.70416 8.72707 Alpha virt. eigenvalues -- 8.74372 8.77352 8.78016 8.79152 8.80727 Alpha virt. eigenvalues -- 8.82002 8.84808 8.86343 8.86977 8.88521 Alpha virt. eigenvalues -- 8.90688 8.90976 8.96212 8.99917 9.05800 Alpha virt. eigenvalues -- 9.15704 9.20635 9.22760 9.29768 9.34768 Alpha virt. eigenvalues -- 9.35784 9.55727 9.61590 9.80321 9.82020 Alpha virt. eigenvalues -- 17.41408 17.82596 17.91113 23.72417 23.77286 Alpha virt. eigenvalues -- 23.91214 23.93351 24.00463 24.01421 24.05965 Alpha virt. eigenvalues -- 24.07898 24.08667 24.10246 24.13790 24.14352 Alpha virt. eigenvalues -- 24.16519 24.20573 24.24500 24.25290 24.25660 Alpha virt. eigenvalues -- 24.28133 24.32060 24.34560 24.38184 35.65317 Alpha virt. eigenvalues -- 35.67814 35.77988 35.80796 35.94036 50.16681 Alpha virt. eigenvalues -- 66.89810 66.92080 189.42072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 17.932869 -0.004612 0.000974 0.010654 0.000881 0.000366 2 F -0.004612 9.308432 0.000107 0.000258 0.000701 0.000006 3 F 0.000974 0.000107 9.265838 -0.003957 0.001217 -0.002674 4 O 0.010654 0.000258 -0.003957 8.407483 0.064797 -0.000510 5 H 0.000881 0.000701 0.001217 0.064797 0.481582 0.001910 6 N 0.000366 0.000006 -0.002674 -0.000510 0.001910 6.975825 7 N 0.004825 0.000217 -0.007427 -0.016768 0.001339 -0.009473 8 N 0.011136 0.000235 -0.007511 0.031427 -0.046670 0.001341 9 N -0.274014 0.000798 0.000169 0.011799 0.002015 0.000023 10 N 0.000040 -0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.002278 -0.000151 -0.003509 0.023885 -0.025272 0.288823 12 C -0.005143 0.000138 0.002785 -0.037151 0.029317 0.171651 13 C -0.082481 0.003706 -0.000388 -0.003176 -0.203716 -0.004170 14 C -0.494962 0.009091 0.086248 0.030029 0.005596 0.029601 15 C -0.123198 -0.016437 0.138399 0.008880 0.060035 0.027171 16 C -0.312312 -0.063418 0.042942 -0.091400 0.162110 0.014274 17 C -0.010803 0.338003 0.006254 0.061375 0.081087 -0.000526 18 C 0.059299 -0.181814 0.049785 0.003036 0.027382 0.001999 19 C -0.015367 -0.004703 -0.266579 0.002092 -0.032752 -0.011888 20 C 0.218734 -0.033252 0.201696 -0.012787 0.030707 -0.010520 21 C 0.151535 -0.010950 -0.181379 0.133942 -0.060522 -0.008679 22 C -0.060226 -0.010362 -0.040407 -0.089698 0.004734 -0.002755 23 C -2.113021 0.005373 -0.000680 0.024059 -0.004958 0.000058 24 C 1.529260 0.000578 -0.002151 0.027716 -0.014048 -0.000292 25 C 0.307461 0.000320 -0.000349 0.000580 -0.001470 -0.000001 26 C -0.291788 0.000097 -0.000025 -0.000566 -0.000913 -0.000001 27 C -0.067123 -0.000015 -0.000001 -0.000271 -0.000065 0.000000 28 C -0.039267 0.000012 0.000001 0.000017 -0.000044 0.000000 29 C -0.039911 0.000018 0.000040 0.000229 0.000063 0.000000 30 C 0.204131 0.000169 0.000409 -0.000188 0.000220 -0.000000 31 C -0.013514 0.000000 -0.000000 0.000000 -0.000003 0.000000 32 H 0.000349 -0.000094 -0.000416 0.003854 -0.007877 -0.020352 33 H 0.000092 -0.000004 -0.002120 -0.001663 0.003120 -0.005841 34 H -0.035525 -0.030925 -0.000623 -0.061692 -0.024787 0.000067 35 H -0.000397 0.002601 -0.000829 0.000552 0.000278 0.000071 36 H 0.110567 -0.000039 0.032624 -0.000004 0.010427 0.000036 37 H -0.236113 0.000122 -0.000004 0.000871 0.001079 0.000003 38 H 0.019998 0.000009 0.000001 -0.000092 -0.000067 -0.000000 39 H -0.000139 -0.000000 -0.000000 0.000001 0.000001 0.000000 40 H 0.000298 -0.000001 -0.000001 0.000002 0.000003 0.000000 41 H 0.003503 0.000012 0.000002 -0.000229 -0.000184 -0.000002 42 H -0.007249 -0.000009 -0.043616 0.011197 -0.008423 -0.006214 43 H 0.003252 -0.000011 -0.004045 0.022009 -0.006396 0.001780 7 8 9 10 11 12 1 S 0.004825 0.011136 -0.274014 0.000040 0.002278 -0.005143 2 F 0.000217 0.000235 0.000798 -0.000000 -0.000151 0.000138 3 F -0.007427 -0.007511 0.000169 0.000000 -0.003509 0.002785 4 O -0.016768 0.031427 0.011799 0.000000 0.023885 -0.037151 5 H 0.001339 -0.046670 0.002015 0.000000 -0.025272 0.029317 6 N -0.009473 0.001341 0.000023 0.000000 0.288823 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0.000220 6 N -0.000001 -0.000001 0.000000 0.000000 0.000000 -0.000000 7 N -0.000068 -0.000002 0.000006 -0.000000 0.000004 0.000021 8 N -0.000024 0.000076 0.000001 -0.000004 -0.000035 -0.000086 9 N -0.109622 0.034330 -0.010832 0.033546 -0.036096 0.140917 10 N 0.024009 0.011488 -0.030398 0.453258 -0.016643 -0.009879 11 C 0.000072 0.000032 0.000003 0.000001 -0.000002 -0.000007 12 C -0.000078 0.000019 -0.000004 -0.000002 -0.000026 -0.000051 13 C -0.016354 0.000317 0.001622 -0.001007 0.000395 -0.009099 14 C -0.148425 -0.069601 0.031285 -0.013479 0.019333 -0.093620 15 C -0.029506 -0.013736 -0.009195 -0.000080 0.029905 0.017560 16 C -0.025841 -0.017585 -0.004607 0.001895 0.013410 -0.001865 17 C 0.018423 0.003420 -0.001721 0.000736 -0.003878 -0.001718 18 C -0.001118 -0.004655 0.000119 -0.000944 -0.003245 -0.000424 19 C 0.007363 0.005307 -0.000052 0.001221 -0.000676 -0.005425 20 C -0.021569 -0.008750 0.000945 -0.001977 -0.000591 0.022193 21 C -0.064304 -0.050852 -0.010645 -0.016251 0.081846 -0.117548 22 C -0.021152 -0.788923 0.296681 -0.145465 -0.058803 -0.252103 23 C -0.658121 0.198999 -0.266349 -0.084319 0.548721 -1.013609 24 C 0.930010 -0.186833 0.208439 -0.283889 0.127726 -0.052000 25 C 6.350981 0.499207 -0.682924 -0.127461 -0.502291 0.689715 26 C 0.499207 7.026552 -0.370889 0.509002 -0.414872 0.065713 27 C -0.682924 -0.370889 7.755899 -0.045942 -0.966747 -0.329227 28 C -0.127461 0.509002 -0.045942 7.285271 0.311730 0.383250 29 C -0.502291 -0.414872 -0.966747 0.311730 7.662957 -0.732258 30 C 0.689715 0.065713 -0.329227 0.383250 -0.732258 6.945517 31 C -0.936897 -0.366049 0.426584 -3.004888 -0.032981 -0.254730 32 H 0.000009 0.000002 0.000000 0.000000 -0.000000 0.000003 33 H -0.000038 -0.000012 -0.000002 0.000000 0.000004 0.000041 34 H -0.011109 -0.004035 -0.000034 -0.000069 0.002693 0.000854 35 H -0.000803 -0.000442 -0.000006 0.000072 0.000492 0.000361 36 H 0.017434 -0.005797 0.001924 0.000192 -0.016088 0.006419 37 H -0.066826 0.011220 -0.015703 0.002038 0.029200 -0.033046 38 H -0.055867 0.487341 -0.006298 0.036525 -0.065838 0.058709 39 H 0.040818 -0.042104 0.397489 -0.025559 0.026424 -0.023514 40 H 0.027863 -0.012606 0.027271 -0.014463 0.400932 -0.057350 41 H -0.065190 0.018196 -0.013069 0.010434 0.013296 0.432640 42 H -0.000399 0.000407 0.000068 -0.000028 0.000250 -0.000491 43 H 0.000843 0.000060 -0.000006 -0.000017 -0.000143 -0.000178 31 32 33 34 35 36 1 S -0.013514 0.000349 0.000092 -0.035525 -0.000397 0.110567 2 F 0.000000 -0.000094 -0.000004 -0.030925 0.002601 -0.000039 3 F -0.000000 -0.000416 -0.002120 -0.000623 -0.000829 0.032624 4 O 0.000000 0.003854 -0.001663 -0.061692 0.000552 -0.000004 5 H -0.000003 -0.007877 0.003120 -0.024787 0.000278 0.010427 6 N 0.000000 -0.020352 -0.005841 0.000067 0.000071 0.000036 7 N 0.000000 -0.045665 0.007821 0.001966 0.000382 0.000590 8 N -0.000000 0.026122 -0.062992 -0.011146 -0.000879 -0.011505 9 N -0.002229 -0.000035 -0.000077 0.005503 0.000180 -0.039567 10 N -0.082846 -0.000000 -0.000000 0.000000 -0.000000 0.000001 11 C 0.000000 0.416168 -0.015870 0.002740 -0.000053 -0.003758 12 C -0.000000 -0.032851 0.407346 0.001341 -0.000205 0.010411 13 C -0.000094 -0.003789 -0.016999 0.111612 -0.003056 -0.031433 14 C -0.000682 0.009862 0.043736 0.486627 0.011946 -0.109636 15 C 0.000564 0.005081 0.008730 0.050005 0.022884 -0.087053 16 C 0.000400 -0.002660 0.005782 0.410089 0.038337 0.048460 17 C 0.000038 -0.002665 0.000781 -0.526648 -0.081392 0.045549 18 C -0.000179 -0.001231 0.005256 -0.115922 0.406403 0.044585 19 C 0.000058 -0.002013 -0.014667 0.119371 -0.025307 0.039153 20 C -0.000147 0.001658 0.012945 -0.067403 -0.111021 -0.038157 21 C 0.001436 0.004325 0.002353 -0.170413 -0.007698 0.261546 22 C -0.018922 0.000554 0.001604 0.000455 -0.001446 0.002910 23 C 0.005010 0.000063 -0.000153 0.053586 0.001228 -0.090878 24 C 0.016858 0.000145 0.000040 -0.102535 -0.005931 -0.046314 25 C -0.936897 0.000009 -0.000038 -0.011109 -0.000803 0.017434 26 C -0.366049 0.000002 -0.000012 -0.004035 -0.000442 -0.005797 27 C 0.426584 0.000000 -0.000002 -0.000034 -0.000006 0.001924 28 C -3.004888 0.000000 0.000000 -0.000069 0.000072 0.000192 29 C -0.032981 -0.000000 0.000004 0.002693 0.000492 -0.016088 30 C -0.254730 0.000003 0.000041 0.000854 0.000361 0.006419 31 C 11.065631 0.000000 -0.000000 0.000039 0.000014 -0.000307 32 H 0.000000 0.622168 0.001873 0.000592 0.000012 -0.000412 33 H -0.000000 0.001873 0.603222 -0.000585 0.000054 0.004105 34 H 0.000039 0.000592 -0.000585 0.900174 0.000832 -0.013355 35 H 0.000014 0.000012 0.000054 0.000832 0.680414 0.001924 36 H -0.000307 -0.000412 0.004105 -0.013355 0.001924 0.899945 37 H 0.003598 -0.000005 0.000000 0.004103 0.000087 -0.002105 38 H 0.007829 0.000000 0.000000 -0.000849 -0.000020 0.000820 39 H -0.075112 -0.000000 -0.000000 0.000023 0.000001 -0.000022 40 H -0.062559 -0.000000 -0.000000 0.000003 0.000006 0.000330 41 H 0.006921 0.000002 -0.000009 -0.000195 -0.000310 -0.007264 42 H 0.000001 0.001129 -0.020692 0.005621 -0.000155 -0.041763 43 H -0.000002 0.000326 0.001294 -0.005331 -0.000097 -0.012160 37 38 39 40 41 42 1 S -0.236113 0.019998 -0.000139 0.000298 0.003503 -0.007249 2 F 0.000122 0.000009 -0.000000 -0.000001 0.000012 -0.000009 3 F -0.000004 0.000001 -0.000000 -0.000001 0.000002 -0.043616 4 O 0.000871 -0.000092 0.000001 0.000002 -0.000229 0.011197 5 H 0.001079 -0.000067 0.000001 0.000003 -0.000184 -0.008423 6 N 0.000003 -0.000000 0.000000 0.000000 -0.000002 -0.006214 7 N -0.000021 -0.000003 0.000000 -0.000000 0.000011 -0.000462 8 N -0.000074 0.000005 -0.000000 -0.000001 0.000063 0.043630 9 N 0.019444 0.003473 -0.000457 -0.000052 -0.024131 0.005712 10 N -0.000004 0.000001 -0.000156 -0.000066 -0.000104 0.000000 11 C -0.000016 0.000001 -0.000000 -0.000000 0.000018 0.008742 12 C -0.000026 0.000004 -0.000000 -0.000000 -0.000024 0.019329 13 C -0.001312 -0.000278 0.000014 0.000003 0.001728 0.429348 14 C 0.021351 -0.008761 0.000386 0.000950 -0.010691 -0.180582 15 C -0.007285 0.000561 -0.000027 0.000340 -0.009056 -0.081027 16 C 0.014630 -0.001634 0.000036 0.000144 -0.008293 -0.085843 17 C -0.006614 0.001248 -0.000039 0.000052 -0.001896 -0.018114 18 C -0.000526 0.000064 0.000002 0.000039 -0.000803 0.000368 19 C 0.001038 -0.000049 -0.000003 -0.000038 -0.002406 0.011769 20 C -0.002678 0.000212 0.000000 -0.000155 0.010025 0.125063 21 C 0.007561 -0.004882 0.000506 0.001421 -0.004972 0.057107 22 C 0.052687 -0.048445 0.005196 0.006698 -0.015150 -0.006604 23 C 0.650800 -0.097959 0.012566 0.003689 -0.018945 0.003490 24 C -0.263356 0.041882 0.004837 0.001255 0.029242 0.003939 25 C -0.066826 -0.055867 0.040818 0.027863 -0.065190 -0.000399 26 C 0.011220 0.487341 -0.042104 -0.012606 0.018196 0.000407 27 C -0.015703 -0.006298 0.397489 0.027271 -0.013069 0.000068 28 C 0.002038 0.036525 -0.025559 -0.014463 0.010434 -0.000028 29 C 0.029200 -0.065838 0.026424 0.400932 0.013296 0.000250 30 C -0.033046 0.058709 -0.023514 -0.057350 0.432640 -0.000491 31 C 0.003598 0.007829 -0.075112 -0.062559 0.006921 0.000001 32 H -0.000005 0.000000 -0.000000 -0.000000 0.000002 0.001129 33 H 0.000000 0.000000 -0.000000 -0.000000 -0.000009 -0.020692 34 H 0.004103 -0.000849 0.000023 0.000003 -0.000195 0.005621 35 H 0.000087 -0.000020 0.000001 0.000006 -0.000310 -0.000155 36 H -0.002105 0.000820 -0.000022 0.000330 -0.007264 -0.041763 37 H 0.846841 -0.051735 0.002936 -0.000019 -0.003865 -0.000082 38 H -0.051735 0.693700 -0.013453 0.000762 0.001689 0.000000 39 H 0.002936 -0.013453 0.612344 -0.000173 0.000635 0.000000 40 H -0.000019 0.000762 -0.000173 0.609510 -0.014099 -0.000001 41 H -0.003865 0.001689 0.000635 -0.014099 0.661080 0.000323 42 H -0.000082 0.000000 0.000000 -0.000001 0.000323 0.728677 43 H 0.000015 -0.000006 0.000000 -0.000004 0.000248 -0.019013 43 1 S 0.003252 2 F -0.000011 3 F -0.004045 4 O 0.022009 5 H -0.006396 6 N 0.001780 7 N -0.015891 8 N -0.041579 9 N -0.004287 10 N -0.000000 11 C 0.002955 12 C -0.025369 13 C 0.349503 14 C -0.086754 15 C -0.059078 16 C 0.000712 17 C 0.007404 18 C 0.000858 19 C -0.028042 20 C 0.008516 21 C 0.104558 22 C 0.068203 23 C -0.002095 24 C 0.011714 25 C 0.000843 26 C 0.000060 27 C -0.000006 28 C -0.000017 29 C -0.000143 30 C -0.000178 31 C -0.000002 32 H 0.000326 33 H 0.001294 34 H -0.005331 35 H -0.000097 36 H -0.012160 37 H 0.000015 38 H -0.000006 39 H 0.000000 40 H -0.000004 41 H 0.000248 42 H -0.019013 43 H 0.603690 Mulliken charges: 1 1 S -0.345336 2 F -0.314210 3 F -0.260799 4 O -0.560593 5 H 0.467567 6 N -0.431109 7 N -0.387181 8 N 0.284415 9 N -0.221247 10 N -0.272659 11 C 0.278197 12 C 0.282204 13 C 0.180978 14 C 0.017289 15 C 0.752611 16 C -0.093991 17 C -0.053729 18 C 0.288095 19 C -0.221015 20 C -0.185083 21 C -0.417062 22 C 0.569096 23 C 0.389009 24 C -0.123823 25 C 0.632699 26 C -0.220749 27 C -0.316211 28 C 0.775955 29 C -0.378544 30 C 0.019572 31 C -0.682840 32 H 0.025767 33 H 0.031523 34 H 0.024884 35 H 0.070916 36 H 0.017667 37 H 0.021792 38 H 0.001403 39 H 0.076542 40 H 0.080020 41 H 0.010822 42 H 0.064596 43 H 0.122561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.345336 2 F -0.314210 3 F -0.260799 4 O -0.093027 6 N -0.431109 7 N -0.387181 8 N 0.284415 9 N -0.221247 10 N -0.272659 11 C 0.303964 12 C 0.313727 13 C 0.368135 14 C 0.017289 15 C 0.752611 16 C -0.069107 17 C -0.053729 18 C 0.359010 19 C -0.221015 20 C -0.185083 21 C -0.399394 22 C 0.569096 23 C 0.410801 24 C -0.123823 25 C 0.632699 26 C -0.219345 27 C -0.239669 28 C 0.775955 29 C -0.298524 30 C 0.030394 31 C -0.682840 Electronic spatial extent (au): = 100062.2784 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4350 Y= -5.5144 Z= -2.6313 Tot= 7.0094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.1991 YY= -262.9946 ZZ= -304.5176 XY= 26.2923 XZ= 35.5212 YZ= -73.1146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 81.0380 YY= -19.7575 ZZ= -61.2805 XY= 26.2923 XZ= 35.5212 YZ= -73.1146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -981.9517 YYY= -5082.2683 ZZZ= -6513.5967 XYY= -180.0962 XXY= -1211.5589 XXZ= -1095.5198 XZZ= -97.7803 YZZ= -3051.3640 YYZ= -2195.4778 XYZ= 326.5138 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7750.3355 YYYY= -75377.0198 ZZZZ= -121735.4760 XXXY= -6972.8504 XXXZ= -3891.5652 YYYX= -6870.4270 YYYZ= -39143.4119 ZZZX= -1939.6341 ZZZY= -60815.2125 XXYY= -10842.1175 XXZZ= -12416.6160 YYZZ= -40740.6534 XXYZ= -8276.3223 YYXZ= 1228.0970 ZZXY= 164.4458 N-N= 2.858803122170D+03 E-N=-9.830827947661D+03 KE= 1.749587382987D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C21H13F2N5O1S1\JACOL\29-Jun-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(N States=10) nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_21134 13_CAM_chloroform_UV\\0,1\S,0,1.704802,5.28771,7.303587\F,0,-1.133238, 7.890965,3.766148\F,0,3.822591,9.715659,3.919578\O,0,3.136766,5.682794 ,4.877088\H,0,3.383849,5.429995,3.961537\N,0,5.344239,7.38367,0.976039 \N,0,4.519325,5.987257,2.532657\N,0,5.005887,7.108929,3.116842\N,0,2.0 10134,7.549707,8.469476\N,0,-0.422625,9.362527,15.450266\C,0,4.742445, 6.202938,1.250427\C,0,5.487708,7.927065,2.170916\C,0,4.928925,7.269556 ,4.559359\C,0,3.522458,6.995626,5.05491\C,0,2.376018,8.048012,4.911733 \C,0,1.037594,7.525821,4.551429\C,0,0.08157,8.35659,4.102359\C,0,0.274 796,9.788481,4.207922\C,0,1.55089,10.215992,4.186962\C,0,2.585958,9.40 0616,4.372447\C,0,3.025142,7.624233,6.286463\C,0,2.275309,6.935005,7.3 56406\C,0,1.066982,5.490196,8.883087\C,0,1.322294,6.746502,9.352207\C, 0,0.939916,7.292738,10.66743\C,0,0.257162,6.517382,11.611095\C,0,-0.09 5458,7.044545,12.840478\C,0,0.233003,8.368268,13.148858\C,0,0.9152,9.1 52632,12.215185\C,0,1.262839,8.615124,10.987752\C,0,-0.129879,8.918744 ,14.422282\H,0,4.461217,5.48368,0.494689\H,0,5.921477,8.890501,2.39395 2\H,0,0.83343,6.470126,4.665989\H,0,-0.580712,10.406729,4.47338\H,0,3. 628624,8.430189,6.690205\H,0,0.550495,4.677662,9.371305\H,0,-0.004156, 5.489124,11.389805\H,0,-0.624175,6.43605,13.564857\H,0,1.169523,10.178 686,12.454614\H,0,1.791093,9.216217,10.258665\H,0,5.264837,8.27144,4.8 07236\H,0,5.590743,6.540318,5.033377\\Version=ES64L-G16RevA.03\HF=-175 4.5429603\RMSD=4.363e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 20 hours 57 minutes 27.4 seconds. Elapsed time: 0 days 5 hours 14 minutes 40.5 seconds. File lengths (MBytes): RWF= 4546 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 17:26:34 2023.