Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_chloroform_UV.com Output=isavuconazole_2113413_M062X_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-93861.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= 93863. 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_M062X_chloroform_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chl oroform) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=7,74=-55/1,2,3,8; 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_M06L_chloroform_UV ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.60249 5.32058 7.27579 F -1.11915 7.95204 3.8288 F 3.88486 9.61882 3.85307 O 3.10339 5.63219 4.9005 H 3.26171 5.38848 3.96675 N 5.2844 7.42398 0.95819 N 4.38308 6.02421 2.47371 N 4.96133 7.07681 3.09139 N 2.04416 7.54616 8.47681 N -0.35744 9.39127 15.46628 C 4.59962 6.27932 1.19578 C 5.48995 7.90023 2.17346 C 4.93185 7.17874 4.54206 C 3.52709 6.9356 5.05886 C 2.4133 8.01404 4.91716 C 1.05458 7.52485 4.5769 C 0.11075 8.38245 4.14553 C 0.34574 9.8137 4.2618 C 1.63489 10.18816 4.20325 C 2.66007 9.35369 4.3546 C 3.05671 7.58823 6.29087 C 2.27342 6.92834 7.35595 C 0.97243 5.5377 8.85544 C 1.3071 6.77067 9.34472 C 0.94917 7.3175 10.66713 C 0.33574 6.52033 11.64248 C -0.004 7.04915 12.87741 C 0.27312 8.39323 13.15418 C 0.89075 9.19853 12.19144 C 1.22488 8.65942 10.95811 C -0.07617 8.9463 14.43502 H 4.25095 5.61688 0.41693 H 5.9979 8.81713 2.43497 H 0.82317 6.47313 4.6913 H -0.47718 10.45044 4.58099 H 3.68283 8.38061 6.6889 H 0.39491 4.75552 9.32579 H 0.12742 5.47465 11.44356 H -0.47786 6.42911 13.62992 H 1.10364 10.23828 12.41322 H 1.70303 9.27321 10.20411 H 5.31135 8.15886 4.8203 H 5.57502 6.40348 4.96758 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.602491 5.320578 7.275791 2 9 0 -1.119153 7.952038 3.828802 3 9 0 3.884856 9.618822 3.853070 4 8 0 3.103388 5.632188 4.900495 5 1 0 3.261707 5.388480 3.966745 6 7 0 5.284400 7.423980 0.958193 7 7 0 4.383082 6.024215 2.473707 8 7 0 4.961326 7.076815 3.091394 9 7 0 2.044156 7.546160 8.476810 10 7 0 -0.357437 9.391266 15.466281 11 6 0 4.599621 6.279319 1.195776 12 6 0 5.489949 7.900228 2.173460 13 6 0 4.931846 7.178736 4.542062 14 6 0 3.527089 6.935595 5.058856 15 6 0 2.413295 8.014039 4.917156 16 6 0 1.054577 7.524849 4.576897 17 6 0 0.110750 8.382448 4.145530 18 6 0 0.345738 9.813702 4.261797 19 6 0 1.634885 10.188164 4.203246 20 6 0 2.660069 9.353690 4.354603 21 6 0 3.056713 7.588225 6.290874 22 6 0 2.273421 6.928337 7.355950 23 6 0 0.972434 5.537702 8.855438 24 6 0 1.307095 6.770670 9.344716 25 6 0 0.949170 7.317501 10.667129 26 6 0 0.335742 6.520325 11.642477 27 6 0 -0.004000 7.049147 12.877410 28 6 0 0.273121 8.393231 13.154182 29 6 0 0.890750 9.198535 12.191438 30 6 0 1.224880 8.659424 10.958110 31 6 0 -0.076166 8.946297 14.435025 32 1 0 4.250952 5.616879 0.416930 33 1 0 5.997904 8.817134 2.434970 34 1 0 0.823174 6.473130 4.691299 35 1 0 -0.477177 10.450437 4.580994 36 1 0 3.682829 8.380610 6.688900 37 1 0 0.394906 4.755517 9.325787 38 1 0 0.127423 5.474649 11.443561 39 1 0 -0.477855 6.429109 13.629921 40 1 0 1.103636 10.238283 12.413222 41 1 0 1.703034 9.273209 10.204113 42 1 0 5.311353 8.158859 4.820302 43 1 0 5.575024 6.403477 4.967582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.119928 0.000000 3 F 5.949715 5.274359 0.000000 4 O 2.826981 4.935593 4.195360 0.000000 5 H 3.702350 5.077676 4.277503 0.977930 0.000000 6 N 7.608732 7.037381 3.893118 4.848616 4.157635 7 N 5.593461 5.985597 3.882277 2.771390 1.972512 8 N 5.645823 6.187246 2.863693 2.968455 2.550572 9 N 2.567242 5.636953 5.391018 4.192289 5.145746 10 N 9.353927 11.750851 12.365901 11.736431 12.702749 11 C 6.846061 6.514230 4.327168 4.047522 3.203416 12 C 6.913805 6.813448 2.889806 4.275090 3.806549 13 C 4.691549 6.141769 2.743158 2.421475 2.515029 14 C 3.350695 4.912612 2.963381 1.379663 1.912250 15 C 3.670871 3.696829 2.423448 2.479863 2.918329 16 C 3.527471 2.338213 3.594319 2.807937 3.131738 17 C 4.625892 1.340981 3.982214 4.133979 4.350211 18 C 5.554435 2.408149 3.567968 5.049518 5.307779 19 C 5.756299 3.567239 2.347156 4.837311 5.073406 20 C 5.090953 4.064925 1.349790 3.787361 4.029304 21 C 2.868283 4.861277 3.279029 2.400294 3.206630 22 C 1.743979 4.999830 4.701659 2.897949 3.851568 23 C 1.714468 5.955739 7.082473 4.493492 5.400218 24 C 2.543713 6.140653 6.701865 4.926856 5.886725 25 C 3.989449 7.172399 7.768251 6.382398 7.346026 26 C 4.702339 8.075892 9.103393 7.341864 8.292117 27 C 6.078396 9.161664 10.157024 8.677258 9.634449 28 C 6.764902 9.439057 10.052730 9.151892 10.117765 29 C 6.301485 8.690636 8.869594 8.412636 9.369287 30 C 4.984973 7.538031 7.647059 7.027635 7.982914 31 C 8.198680 10.703660 11.319000 10.583012 11.549214 32 H 7.358404 6.777305 5.287403 4.628120 3.692148 33 H 7.414790 7.303674 2.668086 4.959931 4.646372 34 H 2.935185 2.589151 4.468993 2.439328 2.765481 35 H 6.156493 2.686992 4.499865 6.011493 6.322971 36 H 3.746471 5.605610 3.100954 3.329860 4.066978 37 H 2.445412 6.536587 8.110618 5.261904 6.110525 38 H 4.423785 8.104071 9.429105 7.189777 8.107647 39 H 6.777289 9.939442 11.171138 9.469069 10.413655 40 H 7.129227 9.157509 9.021924 9.036381 9.976013 41 H 4.920210 7.096113 6.724250 6.583797 7.511680 42 H 5.276450 6.509781 2.258744 3.356428 3.550297 43 H 4.720330 6.964687 3.799638 2.590052 2.717228 6 7 8 9 10 6 N 0.000000 7 N 2.251333 0.000000 8 N 2.185280 1.350507 0.000000 9 N 8.188022 6.619980 6.142709 0.000000 10 N 15.690289 14.234343 13.666885 7.617399 0.000000 11 C 1.354849 1.321013 2.088109 7.819766 15.424135 12 C 1.321339 2.198801 1.341661 7.192432 14.598432 13 C 3.609509 2.431492 1.454543 4.894486 12.337356 14 C 4.487995 2.871643 2.438829 3.775485 11.376922 15 C 4.925932 3.716168 3.271736 3.609198 10.993532 16 C 5.567459 4.213580 4.203587 4.023561 11.138042 17 C 6.151783 5.158399 5.132638 4.816370 11.375250 18 C 6.404292 5.818730 5.492180 5.078652 11.234472 19 C 5.611599 5.280375 4.688488 5.040936 11.465616 20 C 4.706006 4.194276 3.475002 4.543028 11.514171 21 C 5.781613 4.333145 3.758426 2.409431 9.954671 22 C 7.088226 5.394850 5.043146 1.300229 8.874959 23 C 9.193344 7.252290 7.176652 2.307780 7.766708 24 C 9.304813 7.565028 7.249218 1.377645 6.863800 25 C 10.633391 8.977556 8.575960 2.459426 5.388839 26 C 11.809307 10.034612 9.737902 3.740650 4.831591 27 C 13.045130 11.337284 10.973666 4.879267 3.508945 28 C 13.220988 11.686598 11.179084 5.072662 2.596051 29 C 12.191759 10.803101 10.192256 4.226009 3.509945 30 C 10.862981 9.428874 8.851604 2.840320 4.833521 31 C 14.583488 13.095670 12.551863 6.477382 1.157843 32 H 2.150952 2.100884 3.128706 8.576348 16.185370 33 H 2.151938 3.226383 2.129342 7.331530 14.509826 34 H 5.894297 4.218078 4.477548 4.119743 11.225400 35 H 7.448483 6.903203 6.570963 5.474425 10.937351 36 H 6.026705 4.879632 4.034413 2.564796 9.715328 37 H 10.052088 8.029081 8.068970 3.350892 7.730579 38 H 11.846402 9.943387 9.782241 4.094708 5.635357 39 H 13.955860 12.175950 11.877069 5.844903 3.487276 40 H 12.514663 11.283045 10.572281 4.860807 3.489032 41 H 10.086271 8.803283 8.125970 2.466300 5.652423 42 H 3.931496 3.305284 2.069411 4.941662 12.123979 43 H 4.147420 2.789978 2.085687 5.107586 12.423512 11 12 13 14 15 11 C 0.000000 12 C 2.091864 0.000000 13 C 3.480942 2.538170 0.000000 14 C 4.062562 3.620614 1.516422 0.000000 15 C 4.651660 4.123908 2.679837 1.556810 0.000000 16 C 5.054766 5.058650 3.892842 2.587049 1.483643 17 C 5.768376 5.749555 4.984890 3.820853 2.456185 18 C 6.323596 5.872431 5.296601 4.363462 2.818346 19 C 5.754442 4.920996 4.476763 3.858978 2.417108 20 C 4.815787 3.857221 3.150641 2.663621 1.473780 21 C 5.482137 4.792816 2.596565 1.471410 1.575565 22 C 6.616659 6.176474 3.879161 2.616940 2.673206 23 C 8.507462 8.404659 6.080719 4.784809 4.870153 24 C 8.802691 8.378489 6.030823 4.829510 4.730003 25 C 10.203438 9.648868 7.307353 6.184193 5.974196 26 C 11.285934 10.868867 8.483724 7.328111 7.195648 27 C 12.579608 12.061607 9.688003 8.579701 8.374961 28 C 12.891497 12.166947 9.866475 8.845751 8.518963 29 C 11.965874 11.099465 8.883862 7.933783 7.525713 30 C 10.599856 9.794757 7.556435 6.562999 6.190475 31 C 14.291727 13.506364 11.228320 10.243970 9.882123 32 H 1.080277 3.135952 4.463152 4.879597 5.419907 33 H 3.151397 1.080334 2.874137 4.065697 4.433467 34 H 5.149543 5.491349 4.171491 2.767694 2.225735 35 H 7.391333 6.921443 6.321635 5.349450 3.795243 36 H 5.952339 4.887295 2.759250 2.183888 2.210242 37 H 9.278937 9.327618 7.024232 5.724510 5.841908 38 H 11.210047 10.980660 8.580040 7.379468 7.366660 39 H 13.431722 13.001130 10.602641 9.474136 9.315741 40 H 12.398645 11.382397 9.272064 8.418288 7.928018 41 H 9.924904 8.984275 6.846230 5.938458 5.481049 42 H 4.144445 2.665438 1.087237 2.176438 2.903290 43 H 3.897864 3.170902 1.093513 2.117904 3.548659 16 17 18 19 20 16 C 0.000000 17 C 1.346240 0.000000 18 C 2.416731 1.455069 0.000000 19 C 2.751294 2.363669 1.343708 0.000000 20 C 2.443702 2.736065 2.361430 1.330510 0.000000 21 C 2.636339 3.729878 4.052072 3.624840 2.650158 22 C 3.092660 4.135019 4.649202 4.579710 3.878133 23 C 4.718200 5.569409 6.307017 6.611243 6.137377 24 C 4.833699 5.573204 6.001693 6.182348 5.779598 25 C 6.094672 6.660954 6.900973 7.105821 6.849907 26 C 7.172741 7.728023 8.082133 8.395414 8.157424 27 C 8.381253 8.833832 9.055047 9.369124 9.222062 28 C 8.656476 9.010122 9.005416 9.230138 9.168020 29 C 7.798032 8.124717 7.972119 8.083583 8.035580 30 C 6.483529 6.908636 6.851705 6.937819 6.793238 31 C 10.024060 10.306628 10.218853 10.447929 10.453127 32 H 5.582337 6.220298 6.902682 6.486651 5.656848 33 H 5.540247 6.146019 6.023074 4.903311 3.887676 34 H 1.082935 2.109717 3.401740 3.833869 3.432954 35 H 3.302325 2.193596 1.088351 2.161547 3.331129 36 H 3.478591 4.385029 4.368153 3.693210 2.727978 37 H 5.536815 6.330121 7.157629 7.569123 7.140506 38 H 7.225926 7.856006 8.393615 8.769939 8.468446 39 H 9.246958 9.701323 9.994775 10.366116 10.219162 40 H 8.292956 8.531394 8.197585 8.227299 8.255079 41 H 5.928138 6.327342 6.119273 6.070601 5.927829 42 H 4.310610 5.248960 5.263817 4.244438 2.945132 43 H 4.673815 5.869445 6.282770 5.516590 4.192429 21 22 23 24 25 21 C 0.000000 22 C 1.477628 0.000000 23 C 3.889197 2.423819 0.000000 24 C 3.613241 2.216717 1.368065 0.000000 25 C 4.864837 3.587338 2.539774 1.475097 0.000000 26 C 6.097848 4.721799 3.022997 2.507171 1.401102 27 C 7.282927 5.973924 4.406149 3.778419 2.421960 28 C 7.449927 6.306077 5.207906 4.267767 2.792789 29 C 6.488540 5.517927 4.953511 3.764532 2.421822 30 C 5.127004 4.131786 3.772281 2.485396 1.400515 31 C 8.830996 7.726967 6.621924 5.705963 4.230996 32 H 6.309963 7.333522 9.053362 9.471161 10.902314 33 H 5.002881 6.454097 8.788198 8.598622 9.772771 34 H 2.964924 3.067702 4.270522 4.687963 6.036504 35 H 4.858428 5.260357 6.671372 6.278325 6.992195 36 H 1.085504 2.130841 4.485784 3.910163 4.942610 37 H 4.931546 3.482847 1.080083 2.212078 2.944515 38 H 6.292704 4.840153 2.723307 2.734309 2.161994 39 H 8.227900 6.868876 5.068889 4.654642 3.406432 40 H 6.951292 6.156309 5.896652 4.634810 3.406416 41 H 4.470465 3.733068 4.038157 2.675450 2.146506 42 H 2.751655 4.143999 6.479121 6.199312 7.343154 43 H 3.081659 4.108572 6.086775 6.124488 7.397216 26 27 28 29 30 26 C 0.000000 27 C 1.385690 0.000000 28 C 2.407686 1.399986 0.000000 29 C 2.789660 2.427139 1.398877 0.000000 30 C 2.415506 2.790493 2.408202 1.386860 0.000000 31 C 3.722007 2.455718 1.438208 2.456061 3.723433 32 H 11.923003 13.244605 13.629705 12.757674 11.381154 33 H 11.050502 12.173462 12.159537 11.018945 9.769880 34 H 6.968407 8.247935 8.695386 7.980256 6.649374 35 H 8.122263 8.979042 8.848423 7.833093 6.839030 36 H 6.261116 7.325514 7.309319 6.224358 4.934106 37 H 2.912920 4.246633 5.282462 5.310200 4.312056 38 H 1.084621 2.133598 3.386085 3.874186 3.403361 39 H 2.149464 1.084093 2.155938 3.407643 3.874556 40 H 3.873877 3.407773 2.154761 1.084244 2.150546 41 H 3.393634 3.873878 3.394395 2.148218 1.083455 42 H 8.601370 9.716040 9.741266 8.657731 7.390705 43 H 8.486339 9.700916 9.954382 9.052009 7.739475 31 32 33 34 35 31 C 0.000000 32 H 15.043801 0.000000 33 H 13.450365 4.167248 0.000000 34 H 10.092847 5.545544 6.112545 0.000000 35 H 9.976230 7.940901 7.014255 4.185935 0.000000 36 H 8.628586 6.877396 4.862720 3.975741 5.102264 37 H 6.624867 9.745705 9.765945 4.961057 7.463625 38 H 4.587226 11.773288 11.260083 6.861055 8.498166 39 H 2.673160 14.057186 13.151618 9.032916 9.902230 40 H 2.673733 13.235331 11.204420 8.595530 7.992983 41 H 4.601417 10.754050 8.888954 6.245455 6.144807 42 H 11.049358 5.193823 2.567973 4.796048 6.230223 43 H 11.315227 4.804200 3.524016 4.760385 7.290849 36 37 38 39 40 36 H 0.000000 37 H 5.559218 0.000000 38 H 6.610017 2.252480 0.000000 39 H 8.324507 4.699808 2.461204 0.000000 40 H 6.547599 6.332083 4.958371 4.300148 0.000000 41 H 4.131954 4.784579 4.295095 4.957957 2.484111 42 H 2.488558 7.486894 8.828685 10.682526 8.926439 43 H 3.233016 6.967305 8.513365 10.567598 9.494030 41 42 43 41 H 0.000000 42 H 6.576258 0.000000 43 H 7.116806 1.781174 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): 0.3266058 0.0637126 0.0617926 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 2865.3967507167 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.15D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 9.03D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2103 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2307 1469. Error on total polarization charges = 0.01733 SCF Done: E(RM062X) = -1754.65826053 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0032 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 0.13684482D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2103 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2307 1469. 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 8 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 16 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 148 NMult 134 NNew 14 Iteration 8 Dimension 152 NMult 148 NNew 4 Iteration 9 Dimension 156 NMult 152 NNew 4 Iteration 10 Dimension 160 NMult 156 NNew 4 *********************************************************************** 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 0.0547 -0.8912 0.5573 1.1078 0.0696 2 -0.3499 -0.5784 0.3218 0.5605 0.0482 3 -0.1482 0.6923 -0.8126 1.1615 0.1159 4 -0.3748 1.0233 2.3527 6.7228 0.7339 5 0.9445 -0.6879 -0.2511 1.4284 0.1676 6 0.0233 -0.3840 0.7475 0.7067 0.0852 7 -0.0312 -0.1444 1.2784 1.6562 0.2071 8 -0.4972 0.3400 0.8606 1.1034 0.1412 9 -0.0473 -0.0267 -0.0313 0.0039 0.0005 10 -0.0252 0.0535 0.4457 0.2021 0.0265 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0054 0.0879 -0.0553 0.0108 0.0766 2 0.0460 0.0782 -0.0434 0.0101 0.0524 3 0.0234 -0.1082 0.1263 0.0282 0.1257 4 0.0634 -0.1740 -0.4003 0.1945 0.7920 5 -0.1734 0.1265 0.0451 0.0481 0.1821 6 -0.0046 0.0726 -0.1403 0.0250 0.0921 7 0.0063 0.0303 -0.2503 0.0636 0.2261 8 0.0995 -0.0685 -0.1715 0.0440 0.1529 9 0.0106 0.0059 0.0068 0.0002 0.0007 10 0.0053 -0.0119 -0.0905 0.0084 0.0283 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.7013 0.3664 0.1575 2 -0.9364 0.3608 -1.2699 3 3.0479 -0.7622 -1.1107 4 -1.9694 2.3533 -1.1272 5 -1.3650 -1.9641 2.9490 6 -2.5738 0.7694 0.7210 7 -2.8830 1.6263 1.2103 8 -1.4565 1.8921 -2.7849 9 0.5412 0.0253 -0.7848 10 -0.8294 0.7845 -0.2147 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1681 3.0971 -1.4688 0.2333 -0.1819 -0.1250 2 0.2865 2.5778 -1.1071 1.0953 0.2265 -0.0939 3 0.0551 -2.9560 3.2280 0.1611 0.4273 0.6485 4 0.1678 -4.5138 -16.1811 0.6367 0.9856 -9.3784 5 -1.2535 3.8533 2.2591 -2.2939 -1.6023 1.8307 6 -0.1027 2.0974 -4.8899 0.0693 0.1127 -1.2769 7 0.1312 0.7710 -8.3055 0.1421 -0.2038 -4.0399 8 0.9783 -2.4631 -5.4974 1.2742 0.6905 -3.6527 9 0.3043 -0.2135 0.9200 0.2513 -0.1477 -0.1017 10 -0.0345 -0.0904 -3.4155 -0.0269 0.2547 -1.1385 <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 99.8934 52.9071 92.9848 81.9284 79.63 2 49.6366 151.6885 19.6486 73.6579 75.68 3 20.8961 -175.2622 218.2209 21.2849 88.62 4 -90.0438 -28.3062 -240.8653 -119.7385 93.31 5 -32.5742 312.6647 206.9734 162.3546 81.63 6 -123.4806 -144.3402 136.8620 -43.6529 94.37 7 -533.6571 -586.2005 94.9239 -341.6446 107.81 8 325.6475 345.9683 76.6093 249.4084 74.70 9 -4.7266 -4.3743 10.9365 0.6119 87.79 10 27.9744 11.8239 -19.2956 6.8342 86.92 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 65.8055 230.9201 -62.0599 78.2219 2 -231.7163 147.5941 288.9654 68.2810 3 319.5354 373.1497 -638.2455 18.1465 4 -521.9544 -1702.9025 1875.3892 -116.4892 5 911.7621 -955.4475 523.6798 159.9981 6 42.3396 208.9470 -381.0886 -43.2673 7 -63.5691 166.0682 -1094.1429 -330.5480 8 -512.1073 -454.9339 1694.8047 242.5878 9 18.1002 0.4786 -17.3664 0.4041 10 -14.7956 -29.6922 67.6636 7.7253 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0003 -0.0784 -0.0308 0.1095 0.0730 2 -0.0161 -0.0452 -0.0140 0.0753 0.0502 3 -0.0035 -0.0749 -0.1026 0.1810 0.1207 4 -0.0238 -0.1781 -0.9417 1.1436 0.7624 5 -0.1638 -0.0870 -0.0113 0.2621 0.1747 6 -0.0001 -0.0279 -0.1049 0.1329 0.0886 7 -0.0002 -0.0044 -0.3200 0.3245 0.2164 8 -0.0495 -0.0233 -0.1476 0.2204 0.1469 9 -0.0005 -0.0002 -0.0002 0.0009 0.0006 10 -0.0001 -0.0006 -0.0404 0.0411 0.0274 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5627 eV 483.81 nm f=0.0696 =0.000 106 ->109 -0.21228 107 ->109 0.36210 108 ->109 0.55765 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.56408414 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 3.5077 eV 353.46 nm f=0.0482 =0.000 106 ->109 0.63275 107 ->109 0.22771 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0718 eV 304.50 nm f=0.1159 =0.000 103 ->109 0.13208 104 ->109 -0.16665 106 ->109 -0.15728 107 ->109 0.49248 108 ->109 -0.39848 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4559 eV 278.25 nm f=0.7339 =0.000 107 ->110 -0.41152 108 ->110 0.55351 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7903 eV 258.82 nm f=0.1676 =0.000 100 ->109 0.12335 101 ->109 0.16502 102 ->109 -0.32285 103 ->109 -0.23208 104 ->109 0.33534 106 ->109 0.11539 107 ->109 0.15969 108 ->111 -0.19828 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9213 eV 251.93 nm f=0.0852 =0.000 102 ->109 -0.12496 105 ->110 0.38861 107 ->109 0.12076 107 ->111 -0.26929 107 ->114 -0.14906 108 ->111 0.38025 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1036 eV 242.94 nm f=0.2071 =0.000 105 ->110 -0.28394 107 ->109 0.10141 107 ->110 -0.19735 108 ->110 -0.15289 108 ->111 0.37847 108 ->114 -0.25727 108 ->115 0.12808 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2230 eV 237.38 nm f=0.1412 =0.000 102 ->109 0.18068 107 ->110 -0.25174 107 ->119 -0.10828 107 ->123 0.19409 107 ->124 -0.14290 108 ->110 -0.17852 108 ->112 0.16424 108 ->116 0.12825 108 ->117 -0.12529 108 ->119 -0.14169 108 ->123 0.27076 108 ->124 -0.18906 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3443 eV 232.00 nm f=0.0005 =0.000 100 ->109 0.25475 100 ->111 0.19732 100 ->114 -0.10606 101 ->111 -0.14230 102 ->109 0.13897 102 ->111 0.11898 104 ->109 0.10757 105 ->110 -0.14545 107 ->110 0.26581 107 ->111 -0.18428 107 ->114 0.12703 108 ->110 0.18921 108 ->111 0.13958 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3542 eV 231.57 nm f=0.0265 =0.000 100 ->109 0.19877 100 ->111 0.18769 102 ->109 0.23856 103 ->109 0.10691 104 ->109 0.27646 105 ->110 0.11798 107 ->110 -0.24535 107 ->111 0.14064 107 ->114 -0.10606 108 ->110 -0.18183 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.95139 -25.27796 -25.27019 -19.66204 -14.86010 Alpha occ. eigenvalues -- -14.80091 -14.77142 -14.76406 -14.75991 -10.66285 Alpha occ. eigenvalues -- -10.66188 -10.64968 -10.63731 -10.62749 -10.61941 Alpha occ. eigenvalues -- -10.61393 -10.60861 -10.60720 -10.60034 -10.59800 Alpha occ. eigenvalues -- -10.59442 -10.59028 -10.58889 -10.58413 -10.57749 Alpha occ. eigenvalues -- -10.57564 -10.57467 -10.56831 -10.56395 -10.54767 Alpha occ. eigenvalues -- -8.31569 -6.23621 -6.23408 -6.23214 -1.39601 Alpha occ. eigenvalues -- -1.38984 -1.22761 -1.20252 -1.10166 -1.03783 Alpha occ. eigenvalues -- -1.03255 -1.02355 -0.99415 -0.97407 -0.96106 Alpha occ. eigenvalues -- -0.91548 -0.91311 -0.87299 -0.87289 -0.86362 Alpha occ. eigenvalues -- -0.85515 -0.82357 -0.75879 -0.74236 -0.73726 Alpha occ. eigenvalues -- -0.72973 -0.72038 -0.71660 -0.70499 -0.67292 Alpha occ. eigenvalues -- -0.66215 -0.65333 -0.64867 -0.64802 -0.62899 Alpha occ. eigenvalues -- -0.62507 -0.61169 -0.60581 -0.59185 -0.58339 Alpha occ. eigenvalues -- -0.58011 -0.57609 -0.56073 -0.55131 -0.54596 Alpha occ. eigenvalues -- -0.54280 -0.53223 -0.52293 -0.51955 -0.51859 Alpha occ. eigenvalues -- -0.51354 -0.50359 -0.50126 -0.48886 -0.48712 Alpha occ. eigenvalues -- -0.48275 -0.47758 -0.46554 -0.45807 -0.45567 Alpha occ. eigenvalues -- -0.45187 -0.44036 -0.43081 -0.43024 -0.41370 Alpha occ. eigenvalues -- -0.41072 -0.40341 -0.37809 -0.37337 -0.36767 Alpha occ. eigenvalues -- -0.36390 -0.35730 -0.34891 -0.34205 -0.33487 Alpha occ. eigenvalues -- -0.32116 -0.29555 -0.28005 Alpha virt. eigenvalues -- -0.08239 -0.04780 -0.01677 -0.00919 -0.00069 Alpha virt. eigenvalues -- 0.00167 0.00479 0.00563 0.01016 0.01349 Alpha virt. eigenvalues -- 0.01563 0.02427 0.02505 0.02643 0.03044 Alpha virt. eigenvalues -- 0.03108 0.03403 0.03781 0.04085 0.04307 Alpha virt. eigenvalues -- 0.04561 0.05052 0.05415 0.05514 0.05798 Alpha virt. eigenvalues -- 0.05972 0.06192 0.06406 0.06607 0.06810 Alpha virt. eigenvalues -- 0.06987 0.07157 0.07646 0.07942 0.08216 Alpha virt. eigenvalues -- 0.08968 0.09072 0.09222 0.09423 0.09627 Alpha virt. eigenvalues -- 0.10164 0.10248 0.10694 0.10812 0.10941 Alpha virt. eigenvalues -- 0.11101 0.11233 0.11718 0.11794 0.12025 Alpha virt. eigenvalues -- 0.12172 0.12624 0.12848 0.12977 0.13205 Alpha virt. eigenvalues -- 0.13475 0.13705 0.13833 0.13949 0.14137 Alpha virt. eigenvalues -- 0.14320 0.14668 0.14905 0.15024 0.15062 Alpha virt. eigenvalues -- 0.15461 0.15562 0.15719 0.15784 0.16079 Alpha virt. eigenvalues -- 0.16463 0.16623 0.16911 0.17052 0.17219 Alpha virt. eigenvalues -- 0.17554 0.17750 0.17777 0.18177 0.18634 Alpha virt. eigenvalues -- 0.18728 0.18862 0.19064 0.19467 0.19837 Alpha virt. eigenvalues -- 0.20263 0.20575 0.20674 0.20866 0.21230 Alpha virt. eigenvalues -- 0.21472 0.21781 0.22060 0.22288 0.22372 Alpha virt. eigenvalues -- 0.22594 0.23063 0.23257 0.23491 0.23722 Alpha virt. eigenvalues -- 0.24090 0.24183 0.24381 0.24546 0.24982 Alpha virt. eigenvalues -- 0.25030 0.25375 0.25858 0.25933 0.26243 Alpha virt. eigenvalues -- 0.26372 0.26853 0.27111 0.27314 0.27496 Alpha virt. eigenvalues -- 0.27869 0.27974 0.28088 0.28392 0.28416 Alpha virt. eigenvalues -- 0.28707 0.28932 0.29248 0.29350 0.29430 Alpha virt. eigenvalues -- 0.29821 0.29986 0.30326 0.30434 0.30783 Alpha virt. eigenvalues -- 0.30927 0.31139 0.31272 0.31629 0.31778 Alpha virt. eigenvalues -- 0.31818 0.32294 0.32483 0.32586 0.33094 Alpha virt. eigenvalues -- 0.33331 0.33943 0.33952 0.34408 0.34432 Alpha virt. eigenvalues -- 0.34929 0.35170 0.35520 0.35769 0.36066 Alpha virt. eigenvalues -- 0.36542 0.36856 0.37039 0.37445 0.37740 Alpha virt. eigenvalues -- 0.37934 0.38475 0.38991 0.39101 0.39557 Alpha virt. eigenvalues -- 0.39765 0.40273 0.40722 0.40746 0.41436 Alpha virt. eigenvalues -- 0.41718 0.41978 0.42510 0.42893 0.43203 Alpha virt. eigenvalues -- 0.43405 0.43930 0.44214 0.44368 0.44913 Alpha virt. eigenvalues -- 0.45634 0.46025 0.46297 0.46845 0.47397 Alpha virt. eigenvalues -- 0.47651 0.47887 0.48387 0.48475 0.48871 Alpha virt. eigenvalues -- 0.49321 0.49625 0.49949 0.50455 0.50710 Alpha virt. eigenvalues -- 0.50953 0.51289 0.51761 0.52269 0.52498 Alpha virt. eigenvalues -- 0.52825 0.53104 0.53902 0.54392 0.54747 Alpha virt. eigenvalues -- 0.55183 0.55445 0.56250 0.56289 0.56492 Alpha virt. eigenvalues -- 0.57162 0.57536 0.58256 0.58363 0.58639 Alpha virt. eigenvalues -- 0.59160 0.59548 0.59798 0.60061 0.60378 Alpha virt. eigenvalues -- 0.60592 0.61177 0.61309 0.61682 0.61879 Alpha virt. eigenvalues -- 0.62372 0.62476 0.62704 0.63145 0.63516 Alpha virt. eigenvalues -- 0.63971 0.64206 0.64758 0.65238 0.65624 Alpha virt. eigenvalues -- 0.66200 0.66453 0.66865 0.67262 0.67506 Alpha virt. eigenvalues -- 0.67734 0.68412 0.68764 0.69022 0.69603 Alpha virt. eigenvalues -- 0.69790 0.70089 0.70500 0.70656 0.71057 Alpha virt. eigenvalues -- 0.71416 0.71598 0.72039 0.72274 0.72637 Alpha virt. eigenvalues -- 0.72971 0.73034 0.73731 0.73953 0.74237 Alpha virt. eigenvalues -- 0.74734 0.75362 0.75788 0.75982 0.76260 Alpha virt. eigenvalues -- 0.76442 0.76972 0.77194 0.77383 0.77566 Alpha virt. eigenvalues -- 0.77898 0.78062 0.78545 0.78784 0.79346 Alpha virt. eigenvalues -- 0.79527 0.79848 0.80070 0.80301 0.80731 Alpha virt. eigenvalues -- 0.81130 0.81443 0.81670 0.82039 0.82146 Alpha virt. eigenvalues -- 0.82863 0.82989 0.83561 0.83659 0.84269 Alpha virt. eigenvalues -- 0.84500 0.85345 0.85449 0.85888 0.86199 Alpha virt. eigenvalues -- 0.86581 0.87093 0.87421 0.87768 0.88234 Alpha virt. eigenvalues -- 0.88935 0.89366 0.89673 0.89967 0.90119 Alpha virt. eigenvalues -- 0.90505 0.90964 0.91182 0.91579 0.91880 Alpha virt. eigenvalues -- 0.92138 0.92561 0.92874 0.93033 0.93343 Alpha virt. eigenvalues -- 0.93727 0.93924 0.94357 0.94782 0.95288 Alpha virt. eigenvalues -- 0.95618 0.96338 0.96692 0.96807 0.97211 Alpha virt. eigenvalues -- 0.97505 0.97754 0.98521 0.98743 0.98830 Alpha virt. eigenvalues -- 0.99506 1.00286 1.00966 1.01074 1.01841 Alpha virt. eigenvalues -- 1.02027 1.02187 1.02724 1.03519 1.03833 Alpha virt. eigenvalues -- 1.03917 1.04281 1.04523 1.05304 1.05734 Alpha virt. eigenvalues -- 1.06649 1.06936 1.07693 1.08300 1.08722 Alpha virt. eigenvalues -- 1.09046 1.09818 1.10159 1.11065 1.11892 Alpha virt. eigenvalues -- 1.12438 1.13258 1.13465 1.13949 1.14139 Alpha virt. eigenvalues -- 1.14678 1.14951 1.15444 1.15696 1.16831 Alpha virt. eigenvalues -- 1.17159 1.17513 1.18190 1.19271 1.20011 Alpha virt. eigenvalues -- 1.20276 1.20921 1.21089 1.21874 1.22247 Alpha virt. eigenvalues -- 1.22656 1.23669 1.24422 1.24981 1.25046 Alpha virt. eigenvalues -- 1.25322 1.25857 1.26658 1.27013 1.27780 Alpha virt. eigenvalues -- 1.28146 1.29148 1.29606 1.29854 1.30735 Alpha virt. eigenvalues -- 1.30957 1.31245 1.31400 1.31743 1.32632 Alpha virt. eigenvalues -- 1.33321 1.33842 1.34534 1.34696 1.35218 Alpha virt. eigenvalues -- 1.36330 1.36717 1.38010 1.38379 1.38834 Alpha virt. eigenvalues -- 1.39435 1.40279 1.40940 1.41726 1.41995 Alpha virt. eigenvalues -- 1.42524 1.43403 1.43727 1.45204 1.45608 Alpha virt. eigenvalues -- 1.45627 1.46802 1.46993 1.47500 1.47903 Alpha virt. eigenvalues -- 1.48733 1.48809 1.49687 1.50219 1.51097 Alpha virt. eigenvalues -- 1.51435 1.51654 1.52672 1.53490 1.54105 Alpha virt. eigenvalues -- 1.54272 1.55142 1.55934 1.56363 1.56562 Alpha virt. eigenvalues -- 1.57138 1.57508 1.58189 1.59104 1.59575 Alpha virt. eigenvalues -- 1.60142 1.60733 1.61326 1.61855 1.62852 Alpha virt. eigenvalues -- 1.63469 1.64157 1.65325 1.65804 1.66538 Alpha virt. eigenvalues -- 1.67097 1.68654 1.69501 1.70407 1.71524 Alpha virt. eigenvalues -- 1.72570 1.73664 1.74729 1.74969 1.75991 Alpha virt. eigenvalues -- 1.76571 1.76795 1.77850 1.79060 1.79339 Alpha virt. eigenvalues -- 1.80116 1.80897 1.81431 1.82422 1.82552 Alpha virt. eigenvalues -- 1.83078 1.84498 1.85096 1.86945 1.88015 Alpha virt. eigenvalues -- 1.88779 1.90192 1.91295 1.91425 1.92590 Alpha virt. eigenvalues -- 1.94468 1.94833 1.95566 1.96670 1.99187 Alpha virt. eigenvalues -- 1.99470 2.00115 2.00919 2.02333 2.03404 Alpha virt. eigenvalues -- 2.04106 2.04651 2.05949 2.07433 2.07797 Alpha virt. eigenvalues -- 2.07962 2.08210 2.09165 2.10234 2.11229 Alpha virt. eigenvalues -- 2.12620 2.13637 2.14452 2.16140 2.16573 Alpha virt. eigenvalues -- 2.17251 2.18486 2.19694 2.20506 2.21731 Alpha virt. eigenvalues -- 2.24904 2.25288 2.26471 2.27843 2.28269 Alpha virt. eigenvalues -- 2.28850 2.30246 2.31345 2.32417 2.32696 Alpha virt. eigenvalues -- 2.34915 2.35459 2.36986 2.38616 2.40040 Alpha virt. eigenvalues -- 2.41489 2.42947 2.43541 2.44341 2.44764 Alpha virt. eigenvalues -- 2.46245 2.47906 2.48729 2.50178 2.51792 Alpha virt. eigenvalues -- 2.52351 2.53381 2.54979 2.56255 2.56753 Alpha virt. eigenvalues -- 2.58048 2.58175 2.59486 2.61447 2.64440 Alpha virt. eigenvalues -- 2.66120 2.66638 2.68033 2.70387 2.70862 Alpha virt. eigenvalues -- 2.72293 2.73102 2.76567 2.80374 2.81321 Alpha virt. eigenvalues -- 2.82495 2.83638 2.85115 2.85280 2.85830 Alpha virt. eigenvalues -- 2.88108 2.88493 2.89921 2.91713 2.91944 Alpha virt. eigenvalues -- 2.92526 2.94059 2.94832 2.95182 2.96231 Alpha virt. eigenvalues -- 2.96710 2.97337 2.98480 2.98895 2.99527 Alpha virt. eigenvalues -- 2.99798 3.01106 3.02161 3.03337 3.04035 Alpha virt. eigenvalues -- 3.05375 3.06216 3.07529 3.08596 3.09439 Alpha virt. eigenvalues -- 3.10408 3.11704 3.12267 3.14239 3.15007 Alpha virt. eigenvalues -- 3.15901 3.16402 3.16575 3.17340 3.17886 Alpha virt. eigenvalues -- 3.18536 3.21178 3.21844 3.22727 3.24164 Alpha virt. eigenvalues -- 3.24438 3.24632 3.25393 3.26820 3.27705 Alpha virt. eigenvalues -- 3.28136 3.29120 3.30042 3.30790 3.32472 Alpha virt. eigenvalues -- 3.33326 3.34086 3.34281 3.34799 3.35122 Alpha virt. eigenvalues -- 3.36241 3.36351 3.38045 3.38239 3.38856 Alpha virt. eigenvalues -- 3.39753 3.40680 3.40922 3.41040 3.41430 Alpha virt. eigenvalues -- 3.42084 3.43108 3.43868 3.44190 3.44453 Alpha virt. eigenvalues -- 3.45062 3.45915 3.47075 3.47363 3.48057 Alpha virt. eigenvalues -- 3.48543 3.48754 3.49125 3.49643 3.50721 Alpha virt. eigenvalues -- 3.51210 3.51575 3.52436 3.53126 3.53723 Alpha virt. eigenvalues -- 3.53937 3.55696 3.57109 3.57610 3.58166 Alpha virt. eigenvalues -- 3.59221 3.59553 3.59834 3.59968 3.60026 Alpha virt. eigenvalues -- 3.61150 3.61281 3.62245 3.62615 3.63786 Alpha virt. eigenvalues -- 3.63859 3.64614 3.65544 3.65558 3.66229 Alpha virt. eigenvalues -- 3.66792 3.66931 3.68123 3.68255 3.68829 Alpha virt. eigenvalues -- 3.69468 3.70564 3.71480 3.72000 3.72447 Alpha virt. eigenvalues -- 3.73463 3.74236 3.75766 3.75819 3.76169 Alpha virt. eigenvalues -- 3.76546 3.77276 3.78230 3.78506 3.79411 Alpha virt. eigenvalues -- 3.80926 3.82679 3.83281 3.84160 3.85070 Alpha virt. eigenvalues -- 3.85337 3.86021 3.86997 3.88415 3.89361 Alpha virt. eigenvalues -- 3.89814 3.90982 3.91699 3.92763 3.93086 Alpha virt. eigenvalues -- 3.94025 3.94733 3.95909 3.96973 3.97621 Alpha virt. eigenvalues -- 3.98216 3.99099 4.00796 4.01541 4.03208 Alpha virt. eigenvalues -- 4.04046 4.05747 4.05891 4.05921 4.07683 Alpha virt. eigenvalues -- 4.07811 4.08735 4.10283 4.11725 4.12597 Alpha virt. eigenvalues -- 4.13865 4.14386 4.14454 4.15249 4.17986 Alpha virt. eigenvalues -- 4.19119 4.20004 4.23301 4.25883 4.29063 Alpha virt. eigenvalues -- 4.30504 4.35191 4.36111 4.41012 4.42904 Alpha virt. eigenvalues -- 4.44743 4.48434 4.53213 4.57171 4.58254 Alpha virt. eigenvalues -- 4.67033 4.67375 4.68896 4.79669 4.80576 Alpha virt. eigenvalues -- 4.80833 4.82243 4.84780 4.85403 4.90313 Alpha virt. eigenvalues -- 4.92786 4.98134 4.99187 5.00528 5.01030 Alpha virt. eigenvalues -- 5.03665 5.04711 5.05482 5.06107 5.08331 Alpha virt. eigenvalues -- 5.09955 5.10049 5.11478 5.13135 5.16762 Alpha virt. eigenvalues -- 5.17201 5.17778 5.22645 5.23451 5.28593 Alpha virt. eigenvalues -- 5.30982 5.32401 5.35616 5.39295 5.43154 Alpha virt. eigenvalues -- 5.49964 5.51264 5.57789 5.65393 5.71153 Alpha virt. eigenvalues -- 5.71956 5.77247 5.93538 6.02464 6.50494 Alpha virt. eigenvalues -- 6.57575 6.61908 6.71833 6.89264 6.94838 Alpha virt. eigenvalues -- 6.95079 7.03607 7.09934 7.23565 7.42395 Alpha virt. eigenvalues -- 8.14391 8.15960 8.18646 8.18893 8.23612 Alpha virt. eigenvalues -- 8.23840 8.24307 8.24558 8.28268 8.29704 Alpha virt. eigenvalues -- 8.31302 8.31605 8.32708 8.35258 8.38772 Alpha virt. eigenvalues -- 8.39546 8.39827 8.40391 8.42732 8.43577 Alpha virt. eigenvalues -- 8.44938 8.46056 8.47931 8.51079 8.54326 Alpha virt. eigenvalues -- 8.55514 8.56542 8.61018 8.62500 8.63357 Alpha virt. eigenvalues -- 8.65483 8.66952 8.68350 8.70936 8.73172 Alpha virt. eigenvalues -- 8.73822 8.75586 8.81307 8.86639 8.90803 Alpha virt. eigenvalues -- 9.10508 9.15025 9.17148 9.23690 9.28736 Alpha virt. eigenvalues -- 9.29509 9.48609 9.53992 9.72670 9.73926 Alpha virt. eigenvalues -- 17.53777 17.93852 18.02485 23.74644 23.79264 Alpha virt. eigenvalues -- 23.92703 23.94765 24.01228 24.02452 24.06774 Alpha virt. eigenvalues -- 24.08991 24.09213 24.11378 24.14422 24.15317 Alpha virt. eigenvalues -- 24.16838 24.21168 24.24689 24.25898 24.26471 Alpha virt. eigenvalues -- 24.27848 24.32532 24.34506 24.38678 35.69342 Alpha virt. eigenvalues -- 35.71490 35.81297 35.83286 35.96518 50.22410 Alpha virt. eigenvalues -- 66.99756 67.01974 189.71226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.708612 -0.005071 0.001034 -0.018135 0.006600 0.000465 2 F -0.005071 9.264529 0.000143 0.000209 0.000807 0.000009 3 F 0.001034 0.000143 9.246040 -0.001852 0.000643 -0.003831 4 O -0.018135 0.000209 -0.001852 8.270863 0.090437 -0.000642 5 H 0.006600 0.000807 0.000643 0.090437 0.504034 0.003906 6 N 0.000465 0.000009 -0.003831 -0.000642 0.003906 6.897712 7 N 0.004823 0.000223 -0.014818 -0.003429 -0.006299 -0.012750 8 N 0.006541 0.000308 -0.000621 0.022632 -0.031147 0.017650 9 N -0.352510 0.000512 0.000687 0.008379 -0.000750 0.000010 10 N 0.000049 -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 C 0.000426 -0.000292 -0.006722 0.029221 -0.038689 0.291136 12 C -0.005517 0.000239 0.006019 -0.041160 0.034855 0.189978 13 C -0.097658 0.004291 -0.024446 0.061235 -0.316737 -0.004984 14 C -0.511059 0.003251 0.062250 0.202790 -0.078713 0.020787 15 C -0.417837 -0.008173 0.137454 -0.104733 0.053691 0.040156 16 C -0.246375 -0.085636 0.020699 -0.095271 0.240234 0.012879 17 C -0.012040 0.334541 0.002994 0.055817 0.114288 0.000400 18 C 0.075365 -0.185795 0.056344 0.005497 0.026799 0.001526 19 C 0.016904 -0.012767 -0.220890 0.004548 -0.033724 -0.017042 20 C 0.221678 -0.010306 0.130891 -0.011734 -0.025101 -0.009931 21 C 0.192243 -0.006175 -0.144965 0.037148 0.026318 -0.010510 22 C -0.582550 -0.007245 -0.028193 -0.085668 0.049462 -0.003933 23 C -3.233739 0.005067 -0.000398 0.036284 -0.003551 0.000009 24 C 2.375958 0.001583 -0.001358 0.009890 -0.006493 -0.000296 25 C 0.403212 0.000356 -0.000257 0.001046 -0.000276 -0.000003 26 C -0.254174 0.000028 -0.000009 0.000213 0.000024 -0.000001 27 C -0.056049 -0.000016 -0.000001 -0.000238 0.000040 0.000000 28 C -0.032590 0.000013 0.000001 0.000039 -0.000021 -0.000000 29 C -0.029535 0.000022 0.000032 -0.000120 -0.000148 0.000000 30 C 0.334103 0.000303 0.000310 -0.001563 -0.000615 -0.000000 31 C -0.014913 0.000000 0.000000 0.000001 -0.000002 -0.000000 32 H 0.000326 -0.000117 -0.000589 0.002965 -0.008018 -0.023630 33 H 0.000090 0.000002 -0.000728 -0.002595 0.003823 -0.006352 34 H -0.005785 -0.031694 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0.000000 -0.000000 0.000000 -0.000000 7 N -0.000224 -0.000014 0.000008 -0.000001 0.000009 0.000015 8 N -0.000086 0.000060 -0.000001 -0.000007 -0.000040 -0.000245 9 N -0.174210 -0.021090 -0.001520 0.021329 -0.000435 0.099812 10 N 0.029558 0.010320 -0.043148 0.601232 -0.014604 -0.006563 11 C 0.000011 0.000013 0.000003 0.000000 0.000003 -0.000002 12 C -0.000021 0.000042 -0.000006 0.000001 -0.000026 -0.000022 13 C -0.025858 0.000104 0.001781 -0.000767 0.003434 -0.002703 14 C -0.187017 -0.065360 0.035457 -0.013237 0.022043 -0.084753 15 C -0.104572 -0.049721 -0.007684 -0.003242 0.037701 0.010688 16 C 0.025696 0.011673 -0.003802 0.003696 -0.005146 -0.003514 17 C 0.042332 0.021386 0.001429 0.001017 -0.012030 -0.019455 18 C 0.009586 0.002616 0.000869 -0.000765 -0.007000 -0.009879 19 C -0.020329 -0.004652 -0.000709 0.000477 0.008767 0.014737 20 C -0.017269 -0.006643 0.001789 -0.001570 0.001226 0.001578 21 C -0.038849 -0.073641 -0.007156 -0.019510 0.048379 -0.102768 22 C -0.194869 -0.792362 0.326109 -0.147395 -0.038987 -0.333879 23 C -1.041317 0.330306 -0.162715 -0.053182 0.406118 -1.273989 24 C 1.082166 -0.190846 0.178360 -0.320163 0.049738 0.160416 25 C 6.843458 0.630546 -0.922391 0.155966 -0.866872 0.841245 26 C 0.630546 7.369210 -0.421409 0.467616 -0.558694 -0.080920 27 C -0.922391 -0.421409 8.166586 -0.171129 -0.898668 -0.498696 28 C 0.155966 0.467616 -0.171129 8.322914 0.407424 0.191634 29 C -0.866872 -0.558694 -0.898668 0.407424 7.964898 -0.465339 30 C 0.841245 -0.080920 -0.498696 0.191634 -0.465339 7.200376 31 C -1.119271 -0.362263 0.632872 -4.250434 0.165790 -0.292963 32 H 0.000005 0.000001 0.000000 0.000000 0.000000 0.000002 33 H -0.000016 -0.000005 -0.000002 0.000001 -0.000000 0.000035 34 H -0.016317 -0.010640 -0.000702 -0.000164 0.004516 0.007153 35 H -0.001365 -0.000696 -0.000060 0.000035 0.000570 0.000980 36 H 0.018795 -0.000306 -0.000158 0.002622 -0.012891 0.025893 37 H -0.045166 -0.023221 -0.029373 0.001681 0.029164 -0.020483 38 H -0.038163 0.429031 -0.019268 0.005685 -0.068050 0.024844 39 H 0.062513 -0.034399 0.274510 0.032734 0.036111 -0.021971 40 H 0.041455 -0.013452 0.040191 0.023043 0.277038 -0.034994 41 H -0.078354 -0.025964 -0.013868 -0.007301 0.054731 0.366184 42 H -0.000917 0.000388 0.000181 -0.000080 0.000080 -0.001820 43 H 0.001331 0.000372 0.000021 0.000006 -0.000214 -0.000265 31 32 33 34 35 36 1 S -0.014913 0.000326 0.000090 -0.005785 -0.000735 0.150054 2 F 0.000000 -0.000117 0.000002 -0.031694 0.001593 -0.000062 3 F 0.000000 -0.000589 -0.000728 -0.001214 -0.000452 0.028499 4 O 0.000001 0.002965 -0.002595 -0.056512 0.000780 0.000969 5 H -0.000002 -0.008018 0.003823 -0.043794 0.000208 0.011946 6 N -0.000000 -0.023630 -0.006352 -0.000236 0.000074 -0.000173 7 N 0.000000 -0.074052 -0.002924 0.003181 0.000304 -0.004394 8 N -0.000000 0.040498 -0.085536 -0.008952 -0.000883 -0.007401 9 N -0.004225 -0.000031 -0.000020 0.002545 0.000449 -0.032654 10 N -0.246776 -0.000000 -0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 0.412337 -0.020048 0.004149 0.000031 -0.006140 12 C -0.000000 -0.038657 0.416799 0.002164 -0.000451 0.018933 13 C -0.000073 -0.004930 -0.008127 0.127579 -0.003278 -0.042436 14 C -0.000391 0.016309 0.050336 0.500363 0.009185 -0.199737 15 C 0.000485 0.007767 0.018196 0.142474 0.028675 -0.146165 16 C 0.000466 -0.001930 0.013445 0.297562 0.058886 0.098924 17 C 0.000029 -0.003495 0.002821 -0.672719 -0.062214 0.060583 18 C -0.000164 -0.001505 0.004685 -0.124428 0.308246 0.041073 19 C -0.000080 -0.003657 -0.004863 0.140393 0.010711 0.063657 20 C -0.000009 0.000137 -0.015143 0.021024 -0.129645 -0.084248 21 C 0.000175 0.003385 0.002404 -0.189769 -0.011240 0.219388 22 C -0.011073 0.000093 0.004881 0.001751 0.002418 0.030797 23 C 0.026558 0.000079 -0.000135 0.042034 0.001527 -0.127858 24 C 0.055450 0.000043 0.000301 -0.110749 -0.005444 0.019421 25 C -1.119271 0.000005 -0.000016 -0.016317 -0.001365 0.018795 26 C -0.362263 0.000001 -0.000005 -0.010640 -0.000696 -0.000306 27 C 0.632872 0.000000 -0.000002 -0.000702 -0.000060 -0.000158 28 C -4.250434 0.000000 0.000001 -0.000164 0.000035 0.002622 29 C 0.165790 0.000000 -0.000000 0.004516 0.000570 -0.012891 30 C -0.292963 0.000002 0.000035 0.007153 0.000980 0.025893 31 C 12.181643 0.000000 -0.000000 0.000020 0.000011 -0.000327 32 H 0.000000 0.570764 0.001926 0.000663 0.000023 -0.000430 33 H -0.000000 0.001926 0.549206 -0.000611 0.000062 0.006128 34 H 0.000020 0.000663 -0.000611 0.872145 0.001772 -0.011771 35 H 0.000011 0.000023 0.000062 0.001772 0.632576 0.001366 36 H -0.000327 -0.000430 0.006128 -0.011771 0.001366 0.789832 37 H 0.003417 -0.000005 0.000002 0.006252 0.000042 -0.002264 38 H 0.018562 0.000000 0.000001 -0.001862 0.000007 0.001289 39 H -0.062540 -0.000000 -0.000000 0.000063 0.000000 -0.000089 40 H -0.042784 -0.000000 -0.000000 -0.000043 0.000021 0.000383 41 H 0.022827 0.000001 -0.000017 0.000827 -0.000482 -0.008455 42 H 0.000007 0.001654 -0.030460 0.007681 -0.000191 -0.052150 43 H -0.000001 0.000288 0.000094 -0.006656 -0.000106 -0.011651 37 38 39 40 41 42 1 S -0.264037 0.031539 -0.000180 0.000160 0.004123 -0.011662 2 F 0.000057 0.000014 -0.000000 -0.000001 0.000008 0.000005 3 F 0.000002 -0.000000 -0.000000 -0.000001 0.000029 -0.035958 4 O 0.000586 0.000196 -0.000004 0.000005 -0.000482 0.015632 5 H 0.000572 0.000057 -0.000001 0.000003 -0.000221 -0.015813 6 N 0.000001 -0.000000 0.000000 0.000000 -0.000002 -0.002237 7 N 0.000019 -0.000010 0.000000 -0.000000 0.000039 0.004690 8 N -0.000028 0.000003 -0.000000 0.000000 0.000002 0.027400 9 N 0.020471 0.001535 -0.000175 0.001543 -0.039238 0.005373 10 N -0.000018 0.000034 -0.003899 -0.003483 -0.000272 -0.000000 11 C -0.000005 -0.000002 0.000000 0.000000 0.000021 0.017453 12 C -0.000002 0.000002 -0.000000 -0.000000 -0.000057 -0.018254 13 C -0.000156 -0.001032 0.000031 -0.000079 0.004359 0.504277 14 C 0.014454 -0.011308 0.000441 0.000478 0.006529 -0.097854 15 C 0.014508 -0.004081 0.000189 0.000091 -0.004955 -0.099660 16 C -0.002758 0.004217 -0.000184 0.000177 -0.011369 -0.129074 17 C -0.014150 0.003340 -0.000118 0.000195 -0.005267 -0.030594 18 C -0.000883 0.000409 -0.000015 0.000098 -0.002036 0.000423 19 C 0.000536 -0.000223 0.000006 0.000004 -0.002097 0.005526 20 C 0.003143 -0.001139 0.000050 -0.000296 0.013105 0.194694 21 C 0.004412 -0.000945 0.000335 0.000622 -0.001897 -0.018459 22 C 0.098010 -0.048617 0.004005 0.008334 -0.004373 -0.063377 23 C 0.603053 -0.070407 0.011420 0.001592 -0.020437 0.008473 24 C -0.261019 0.083678 -0.004468 -0.006064 0.058416 -0.010258 25 C -0.045166 -0.038163 0.062513 0.041455 -0.078354 -0.000917 26 C -0.023221 0.429031 -0.034399 -0.013452 -0.025964 0.000388 27 C -0.029373 -0.019268 0.274510 0.040191 -0.013868 0.000181 28 C 0.001681 0.005685 0.032734 0.023043 -0.007301 -0.000080 29 C 0.029164 -0.068050 0.036111 0.277038 0.054731 0.000080 30 C -0.020483 0.024844 -0.021971 -0.034994 0.366184 -0.001820 31 C 0.003417 0.018562 -0.062540 -0.042784 0.022827 0.000007 32 H -0.000005 0.000000 -0.000000 -0.000000 0.000001 0.001654 33 H 0.000002 0.000001 -0.000000 -0.000000 -0.000017 -0.030460 34 H 0.006252 -0.001862 0.000063 -0.000043 0.000827 0.007681 35 H 0.000042 0.000007 0.000000 0.000021 -0.000482 -0.000191 36 H -0.002264 0.001289 -0.000089 0.000383 -0.008455 -0.052150 37 H 0.771946 -0.055012 0.003314 -0.000158 -0.001962 0.000017 38 H -0.055012 0.603052 -0.008469 0.001392 -0.003582 -0.000043 39 H 0.003314 -0.008469 0.518923 -0.001678 0.001346 0.000002 40 H -0.000158 0.001392 -0.001678 0.520446 -0.011950 -0.000002 41 H -0.001962 -0.003582 0.001346 -0.011950 0.578438 0.000395 42 H 0.000017 -0.000043 0.000002 -0.000002 0.000395 0.635748 43 H -0.000045 0.000029 -0.000001 -0.000004 0.000176 -0.012987 43 1 S 0.001251 2 F -0.000015 3 F -0.003880 4 O 0.019191 5 H -0.007511 6 N 0.002198 7 N -0.014716 8 N -0.036538 9 N -0.003748 10 N -0.000000 11 C 0.010463 12 C -0.039245 13 C 0.348709 14 C -0.076049 15 C -0.062132 16 C -0.002199 17 C 0.009156 18 C 0.000883 19 C -0.040306 20 C 0.007145 21 C 0.096598 22 C 0.040026 23 C -0.002027 24 C 0.009575 25 C 0.001331 26 C 0.000372 27 C 0.000021 28 C 0.000006 29 C -0.000214 30 C -0.000265 31 C -0.000001 32 H 0.000288 33 H 0.000094 34 H -0.006656 35 H -0.000106 36 H -0.011651 37 H -0.000045 38 H 0.000029 39 H -0.000001 40 H -0.000004 41 H 0.000176 42 H -0.012987 43 H 0.520895 Mulliken charges: 1 1 S -0.383406 2 F -0.264750 3 F -0.202886 4 O -0.452436 5 H 0.448877 6 N -0.382342 7 N -0.188591 8 N 0.382858 9 N -0.054502 10 N -0.299819 11 C 0.127071 12 C 0.095223 13 C -0.291288 14 C -0.292386 15 C 0.566811 16 C -0.023760 17 C -0.110196 18 C 0.242715 19 C -0.173783 20 C -0.200240 21 C -0.483147 22 C 0.499599 23 C 0.410532 24 C -0.385794 25 C 0.704713 26 C -0.283461 27 C -0.401442 28 C 0.782394 29 C -0.538997 30 C -0.022907 31 C -0.700023 32 H 0.101778 33 H 0.102345 34 H 0.108307 35 H 0.156693 36 H 0.161207 37 H 0.145086 38 H 0.123303 39 H 0.192199 40 H 0.197717 41 H 0.133082 42 H 0.201751 43 H 0.251893 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.383406 2 F -0.264750 3 F -0.202886 4 O -0.003558 6 N -0.382342 7 N -0.188591 8 N 0.382858 9 N -0.054502 10 N -0.299819 11 C 0.228850 12 C 0.197568 13 C 0.162356 14 C -0.292386 15 C 0.566811 16 C 0.084547 17 C -0.110196 18 C 0.399409 19 C -0.173783 20 C -0.200240 21 C -0.321940 22 C 0.499599 23 C 0.555617 24 C -0.385794 25 C 0.704713 26 C -0.160158 27 C -0.209243 28 C 0.782394 29 C -0.341280 30 C 0.110175 31 C -0.700023 Electronic spatial extent (au): = 99995.4588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0774 Y= -5.2857 Z= -2.5827 Tot= 6.6392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.5656 YY= -256.8505 ZZ= -301.2453 XY= 23.4324 XZ= 32.2862 YZ= -70.8747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 77.6549 YY= -16.6300 ZZ= -61.0248 XY= 23.4324 XZ= 32.2862 YZ= -70.8747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -975.3224 YYY= -4973.7702 ZZZ= -6428.1290 XYY= -201.7189 XXY= -1216.8178 XXZ= -1100.1421 XZZ= -138.1113 YZZ= -3007.7340 YYZ= -2147.0174 XYZ= 297.4986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7549.0690 YYYY= -73739.9273 ZZZZ= -119893.8579 XXXY= -6950.6474 XXXZ= -3906.8893 YYYX= -7028.7963 YYYZ= -38394.0678 ZZZX= -2549.8247 ZZZY= -59971.5410 XXYY= -10878.3238 XXZZ= -12453.9229 YYZZ= -40137.4209 XXYZ= -8338.8191 YYXZ= 971.6510 ZZXY= -215.2272 N-N= 2.865396750717D+03 E-N=-9.842730246598D+03 KE= 1.749102106017D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\28-Jun-2023\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_M06L_ chloroform_UV\\0,1\S,0,1.602491,5.320578,7.275791\F,0,-1.119153,7.9520 38,3.828802\F,0,3.884856,9.618822,3.85307\O,0,3.103388,5.632188,4.9004 95\H,0,3.261707,5.38848,3.966745\N,0,5.2844,7.42398,0.958193\N,0,4.383 082,6.024215,2.473707\N,0,4.961326,7.076815,3.091394\N,0,2.044156,7.54 616,8.47681\N,0,-0.357437,9.391266,15.466281\C,0,4.599621,6.279319,1.1 95776\C,0,5.489949,7.900228,2.17346\C,0,4.931846,7.178736,4.542062\C,0 ,3.527089,6.935595,5.058856\C,0,2.413295,8.014039,4.917156\C,0,1.05457 7,7.524849,4.576897\C,0,0.11075,8.382448,4.14553\C,0,0.345738,9.813702 ,4.261797\C,0,1.634885,10.188164,4.203246\C,0,2.660069,9.35369,4.35460 3\C,0,3.056713,7.588225,6.290874\C,0,2.273421,6.928337,7.35595\C,0,0.9 72434,5.537702,8.855438\C,0,1.307095,6.77067,9.344716\C,0,0.94917,7.31 7501,10.667129\C,0,0.335742,6.520325,11.642477\C,0,-0.004,7.049147,12. 87741\C,0,0.273121,8.393231,13.154182\C,0,0.89075,9.198535,12.191438\C ,0,1.22488,8.659424,10.95811\C,0,-0.076166,8.946297,14.435025\H,0,4.25 0952,5.616879,0.41693\H,0,5.997904,8.817134,2.43497\H,0,0.823174,6.473 13,4.691299\H,0,-0.477177,10.450437,4.580994\H,0,3.682829,8.38061,6.68 89\H,0,0.394906,4.755517,9.325787\H,0,0.127423,5.474649,11.443561\H,0, -0.477855,6.429109,13.629921\H,0,1.103636,10.238283,12.413222\H,0,1.70 3034,9.273209,10.204113\H,0,5.311353,8.158859,4.820302\H,0,5.575024,6. 403477,4.967582\\Version=ES64L-G16RevA.03\HF=-1754.6582605\RMSD=4.257e -09\PG=C01 [X(C21H13F2N5O1S1)]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 1 days 6 hours 38 minutes 7.2 seconds. Elapsed time: 0 days 7 hours 39 minutes 59.4 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 08:44:16 2023.