Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_acetonitrile_UV.com Output=isavuconazole_2113413_B3LYP_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-111920.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= 111922. 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_B3LYP_acetonitrile_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------- isavuconazole_2113413_B3LYP_acetonitrile_UV ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17676 5.33406 7.72968 F -0.35032 7.44875 1.3674 F 2.9022 10.17349 4.80871 O 2.6708 5.92264 5.01426 H 1.72257 5.72669 4.96965 N 5.25649 6.0502 1.66747 N 4.96032 8.13048 2.52825 N 4.75683 7.18056 3.48559 N 1.85355 7.72081 8.75427 N -0.05111 9.1518 15.99938 C 5.25594 7.39987 1.46423 C 4.93518 5.95272 2.94879 C 4.37707 7.54781 4.83573 C 2.85831 7.32556 5.11409 C 1.97729 8.11106 4.07778 C 1.16944 7.41433 3.16878 C 0.42849 8.13687 2.24088 C 0.42159 9.53504 2.21978 C 1.24756 10.22337 3.09856 C 2.01048 9.50629 3.98402 C 2.50249 7.84045 6.46195 C 2.16985 7.11782 7.59219 C 1.76044 5.49268 9.36348 C 1.63036 6.84281 9.74473 C 1.27162 7.31741 11.09504 C 1.08896 6.42443 12.16463 C 0.7489 6.89141 13.42767 C 0.58592 8.27047 13.64138 C 0.76809 9.17273 12.5787 C 1.10763 8.69557 11.32053 C 0.23452 8.75657 14.94259 H 5.48533 7.85547 0.51058 H 4.82174 5.04411 3.52091 H 1.13764 6.33281 3.13277 H -0.26806 10.03712 1.54192 H 2.50182 8.91739 6.58623 H 1.6221 4.61407 9.97756 H 1.21381 5.35702 12.02397 H 0.61049 6.19583 14.24739 H 0.64267 10.23676 12.74435 H 1.24855 9.38603 10.49789 H 4.62884 8.59637 4.97288 H 4.94189 6.93828 5.54433 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.176760 5.334063 7.729683 2 9 0 -0.350323 7.448745 1.367397 3 9 0 2.902203 10.173493 4.808710 4 8 0 2.670796 5.922635 5.014255 5 1 0 1.722572 5.726687 4.969649 6 7 0 5.256488 6.050198 1.667473 7 7 0 4.960322 8.130482 2.528252 8 7 0 4.756829 7.180555 3.485585 9 7 0 1.853545 7.720812 8.754272 10 7 0 -0.051105 9.151796 15.999384 11 6 0 5.255935 7.399875 1.464230 12 6 0 4.935177 5.952724 2.948791 13 6 0 4.377068 7.547815 4.835731 14 6 0 2.858306 7.325562 5.114088 15 6 0 1.977288 8.111060 4.077782 16 6 0 1.169443 7.414333 3.168784 17 6 0 0.428487 8.136870 2.240882 18 6 0 0.421591 9.535035 2.219784 19 6 0 1.247559 10.223368 3.098561 20 6 0 2.010477 9.506285 3.984024 21 6 0 2.502487 7.840449 6.461953 22 6 0 2.169850 7.117815 7.592191 23 6 0 1.760436 5.492678 9.363479 24 6 0 1.630361 6.842807 9.744730 25 6 0 1.271622 7.317412 11.095037 26 6 0 1.088958 6.424427 12.164634 27 6 0 0.748896 6.891408 13.427666 28 6 0 0.585922 8.270469 13.641383 29 6 0 0.768089 9.172728 12.578697 30 6 0 1.107633 8.695568 11.320528 31 6 0 0.234524 8.756571 14.942591 32 1 0 5.485328 7.855472 0.510576 33 1 0 4.821742 5.044113 3.520914 34 1 0 1.137637 6.332813 3.132770 35 1 0 -0.268061 10.037122 1.541920 36 1 0 2.501823 8.917386 6.586232 37 1 0 1.622097 4.614070 9.977564 38 1 0 1.213808 5.357021 12.023966 39 1 0 0.610486 6.195832 14.247393 40 1 0 0.642667 10.236760 12.744353 41 1 0 1.248546 9.386035 10.497895 42 1 0 4.628839 8.596373 4.972881 43 1 0 4.941892 6.938276 5.544327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.164964 0.000000 3 F 5.698985 5.463132 0.000000 4 O 2.822063 4.975515 4.262111 0.000000 5 H 2.824576 4.498733 4.603424 0.969285 0.000000 6 N 6.837248 5.786390 5.693118 4.231197 4.847431 7 N 6.528634 5.478622 3.689205 4.036921 4.713987 8 N 5.298930 5.535490 3.761379 2.875887 3.677349 9 N 2.617407 7.713428 4.762645 4.229547 4.279843 10 N 9.376909 14.733803 11.618824 11.768997 11.684706 11 C 7.280439 5.607307 4.941514 4.633342 5.250921 12 C 5.554146 5.716240 5.040553 3.065040 3.802077 13 C 4.256408 5.864075 3.011668 2.363143 3.221923 14 C 3.357367 4.934386 2.864593 1.418919 1.966508 15 C 4.592154 3.633541 2.375574 2.479342 2.558426 16 C 5.113121 2.357089 3.647572 2.808022 2.529272 17 C 6.406178 1.357585 4.106196 4.197902 3.863911 18 C 7.147571 2.382230 3.641923 5.090916 4.874200 19 C 6.798236 3.639875 2.380114 4.918515 4.893541 20 C 5.609371 4.080880 1.385803 3.786812 3.916594 21 C 2.827580 5.852047 2.887227 2.408769 2.702449 22 C 1.789056 6.723752 4.197770 2.885335 3.002169 23 C 1.693450 8.498166 6.630202 4.464232 4.400220 24 C 2.575903 8.629599 6.088953 4.930174 4.904653 25 C 4.009807 9.862806 7.094639 6.393669 6.344615 26 C 4.694784 10.940799 8.452986 7.340431 7.256453 27 C 6.077099 12.123077 9.470756 8.684337 8.593176 28 C 6.789804 12.337038 9.327528 9.180760 9.108335 29 C 6.342920 11.398079 8.119647 8.450099 8.407369 30 C 5.033579 10.136322 6.914370 7.064115 7.037476 31 C 8.216562 13.650580 10.574485 10.608415 10.528725 32 H 8.331844 5.912224 5.524465 5.651599 6.210748 33 H 4.979331 6.096732 5.626152 2.761963 3.488495 34 H 4.817560 2.564346 4.546789 2.461465 2.020807 35 H 8.147658 2.595558 4.554238 6.133759 5.855920 36 H 3.775361 6.126000 2.213073 3.386473 3.660756 37 H 2.424667 9.276896 7.698241 5.238945 5.131006 38 H 4.400985 10.971977 8.837930 7.181837 7.082294 39 H 6.758432 12.976411 10.495832 9.464161 9.355927 40 H 7.178913 11.755602 8.251299 9.081817 9.052788 41 H 4.994302 9.469713 5.976746 6.639898 6.646580 42 H 4.924969 6.253688 2.344255 3.314290 4.084299 43 H 3.872368 6.761277 3.894624 2.543694 3.487438 6 7 8 9 10 6 N 0.000000 7 N 2.270735 0.000000 8 N 2.198385 1.363912 0.000000 9 N 8.037020 6.970166 6.039867 0.000000 10 N 15.594683 14.409333 13.549804 7.626733 0.000000 11 C 1.364894 1.324129 2.093582 8.051333 15.572559 12 C 1.324582 2.218133 1.351860 6.806335 14.332308 13 C 3.613045 2.450336 1.449825 4.664018 12.116461 14 C 4.388278 3.428253 2.505482 3.796934 11.414441 15 C 4.561786 3.361534 2.990382 4.694376 12.137632 16 C 4.562755 3.910743 3.608927 5.635566 13.005107 17 C 5.290803 4.540942 4.604169 6.680430 13.804219 18 C 5.985429 4.761092 5.093144 6.931193 13.793030 19 C 5.961113 4.300004 4.660845 6.214264 13.010228 20 C 5.277076 3.565626 3.633168 5.095862 12.196092 21 C 5.811760 4.647481 3.791607 2.385407 9.960073 22 C 6.765310 5.869898 4.853927 1.346880 8.930320 23 C 8.471229 7.994849 6.810062 2.311792 7.791409 24 C 8.889269 8.051354 7.004696 1.342278 6.876006 25 C 10.313290 9.362553 8.370732 2.445516 5.400666 26 C 11.300387 10.524160 9.452560 3.727704 4.841858 27 C 12.622526 11.750261 10.723437 4.873271 3.516118 28 C 13.042941 11.943896 11.032888 5.078666 2.596673 29 C 12.204537 10.939494 10.127363 4.232316 3.517473 30 C 10.834780 9.615958 8.774863 2.844680 4.841747 31 C 14.448991 13.298157 12.417651 6.479916 1.163872 32 H 2.156338 2.102921 3.136384 9.009246 16.499567 33 H 2.153243 3.245036 2.137720 6.585055 14.011778 34 H 4.380856 4.267315 3.733858 5.834411 13.225337 35 H 6.814101 5.651913 6.098141 7.866672 14.486171 36 H 6.324803 4.809432 4.208996 2.559776 9.756015 37 H 9.183075 8.888259 7.652397 3.346918 7.723528 38 H 11.139152 10.578140 9.422432 4.085054 5.639528 39 H 13.411224 12.649198 11.574902 5.834821 3.499271 40 H 12.708734 11.289255 10.582604 4.870007 3.500528 41 H 10.255133 8.880817 8.145225 2.485802 5.657768 42 H 4.219321 2.510607 2.057419 4.771560 11.991419 43 H 3.989693 3.243209 2.081193 4.522609 11.795673 11 12 13 14 15 11 C 0.000000 12 C 2.097869 0.000000 13 C 3.487307 2.533050 0.000000 14 C 4.367563 3.299483 1.559973 0.000000 15 C 4.252760 3.831728 2.578890 1.570710 0.000000 16 C 4.427768 4.045423 3.617373 2.577663 1.401542 17 C 4.944755 5.057854 4.761462 3.849358 2.402843 18 C 5.338600 5.808344 5.141792 4.381364 2.810704 19 C 5.168194 5.644409 4.468800 3.879966 2.439923 20 C 4.617285 4.717348 3.187752 2.598348 1.398765 21 C 5.723008 4.671594 2.498857 1.486087 2.456285 22 C 6.866978 5.528620 3.557356 2.580334 3.657142 23 C 8.846132 7.172088 5.618795 4.756270 5.902672 24 C 9.056588 7.609129 5.669189 4.814950 5.817484 25 C 10.422763 9.035781 6.991122 6.187842 7.097162 26 C 11.524489 9.997383 8.110887 7.324810 8.308492 27 C 12.794364 11.323113 9.349644 8.587996 9.508776 28 C 13.070961 11.773678 9.614287 8.875322 9.665597 29 C 12.116730 10.975798 8.695895 7.968778 8.651870 30 C 10.771900 9.605169 7.352492 6.592547 7.318150 31 C 14.447194 13.183662 10.989558 10.272852 11.022612 32 H 1.081502 3.141339 4.475473 5.326760 5.009654 33 H 3.157228 1.079707 2.862691 3.405627 4.219856 34 H 4.569795 3.820946 3.856192 2.805686 2.181794 35 H 6.121735 6.762786 6.214746 5.466911 3.896396 36 H 6.010231 5.285963 2.908010 2.197315 2.686563 37 H 9.666558 7.884931 6.529561 5.703841 6.867498 38 H 11.489999 9.826609 8.153313 7.370613 8.444494 39 H 13.654273 12.100432 10.227139 9.473449 10.438258 40 H 12.512847 11.520922 9.149999 8.461978 9.022708 41 H 10.080233 9.075673 6.725088 5.985170 6.585930 42 H 3.759719 3.343600 1.087048 2.183961 2.840326 43 H 4.118117 2.776358 1.092095 2.162505 3.509281 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.440750 1.398341 0.000000 19 C 2.810998 2.399993 1.388623 0.000000 20 C 2.397544 2.723331 2.374432 1.371239 0.000000 21 C 3.578204 4.712407 5.019736 4.308776 3.026089 22 C 4.544807 5.719032 6.145089 5.539656 4.330018 23 C 6.512778 7.713445 8.316582 7.867126 6.716405 24 C 6.616808 7.708880 8.082947 7.466344 6.358014 25 C 7.927504 8.931878 9.187520 8.508160 7.476870 26 C 9.050509 10.092053 10.441327 9.831113 8.790303 27 C 10.280806 11.260461 11.520092 10.864669 9.879855 28 C 10.523725 11.402371 11.492565 10.742564 9.839775 29 C 9.581206 10.395131 10.371037 9.550221 8.690408 30 C 8.252049 9.122135 9.165091 8.363880 7.436174 31 C 11.886892 12.718296 12.747973 11.977428 11.126827 32 H 5.087980 5.352082 5.602121 5.501207 5.183109 33 H 4.368206 5.523071 6.420487 6.306968 5.294210 34 H 1.082587 2.133771 3.405949 3.892258 3.399619 35 H 3.404721 2.141188 1.089592 2.180579 3.381922 36 H 3.964008 4.877499 4.875933 3.929709 2.712878 37 H 7.376032 8.584350 9.265002 8.883985 7.746427 38 H 9.091136 10.200638 10.686692 10.165890 9.082496 39 H 11.159424 12.163760 12.483963 11.871115 10.874549 40 H 9.996755 10.713464 10.550253 9.664749 8.896508 41 H 7.590108 8.391137 8.320648 7.446561 6.559384 42 H 4.076690 5.031691 5.114838 4.194430 2.943059 43 H 4.483437 5.720157 6.182950 5.515587 4.197905 21 22 23 24 25 21 C 0.000000 22 C 1.382131 0.000000 23 C 3.805459 2.438473 0.000000 24 C 3.540130 2.236091 1.408943 0.000000 25 C 4.822247 3.621682 2.562594 1.475558 0.000000 26 C 6.043488 4.749353 3.027459 2.514775 1.405285 27 C 7.245476 6.010253 4.415572 3.787263 2.428143 28 C 7.443276 6.358472 5.234125 4.279366 2.803994 29 C 6.495973 5.572508 4.986497 3.768742 2.428372 30 C 5.126656 4.185464 3.809816 2.487792 1.406077 31 C 8.826333 7.775564 6.641378 5.712146 4.236794 32 H 6.657060 7.854031 9.890981 10.057627 11.405071 33 H 4.674200 5.282809 6.611231 7.221918 8.668251 34 H 3.901185 4.644150 6.317867 6.649879 8.024032 35 H 6.058715 7.146436 9.270575 9.005207 10.051343 36 H 1.084084 2.088209 4.471172 3.878071 4.939902 37 H 4.852229 3.501254 1.080828 2.240881 2.946122 38 H 6.226082 4.863645 2.719448 2.752452 2.170112 39 H 8.179090 6.897346 5.066500 4.661834 3.410629 40 H 6.976373 6.213282 5.931781 4.635967 3.411513 41 H 4.500004 3.799571 4.087439 2.679748 2.153210 42 H 2.703725 3.885041 6.094096 5.902237 7.098411 43 H 2.758016 3.451115 5.176615 5.349648 6.665209 26 27 28 29 30 26 C 0.000000 27 C 1.388871 0.000000 28 C 2.416962 1.405007 0.000000 29 C 2.797778 2.434243 1.405901 0.000000 30 C 2.423003 2.797091 2.416456 1.387790 0.000000 31 C 3.726392 2.457318 1.432801 2.458836 3.726309 32 H 12.537664 13.791824 14.021216 13.024095 11.692948 33 H 9.515926 10.869421 11.435709 10.748069 9.378790 34 H 9.032460 10.317366 10.699993 9.870523 8.521907 35 H 11.301996 12.336964 12.257543 11.118958 9.965615 36 H 6.271332 7.347282 7.339233 6.243450 4.940296 37 H 2.888755 4.225157 5.278871 5.317573 4.327453 38 H 1.083850 2.130929 3.390938 3.881496 3.413502 39 H 2.149204 1.083944 2.161474 3.416328 3.881027 40 H 3.881898 3.416077 2.161986 1.084129 2.149126 41 H 3.402148 3.880254 3.400746 2.146177 1.083202 42 H 8.304783 9.457497 9.570492 8.549036 7.259570 43 H 7.677083 8.929191 9.290400 8.479137 7.152211 31 32 33 34 35 31 C 0.000000 32 H 15.383952 0.000000 33 H 12.856112 4.172076 0.000000 34 H 12.089751 5.300642 3.922248 0.000000 35 H 13.471094 6.238970 7.399503 4.269508 0.000000 36 H 8.659979 6.851464 5.457146 4.524093 5.862691 37 H 6.613408 10.726374 7.218795 7.073895 10.205012 38 H 4.586318 12.531811 9.242131 8.944906 11.574652 39 H 2.679931 14.670332 11.580954 11.127960 13.302496 40 H 2.681378 13.371133 11.379810 10.385968 11.241165 41 H 4.602150 10.956253 8.960931 7.973677 9.106783 42 H 10.896366 4.603767 3.842391 4.549528 6.150356 43 H 10.667374 5.145408 2.774255 4.544728 7.264002 36 37 38 39 40 36 H 0.000000 37 H 5.549196 0.000000 38 H 6.626019 2.215048 0.000000 39 H 8.347299 4.664415 2.451781 0.000000 40 H 6.566556 6.342637 4.965583 4.311527 0.000000 41 H 4.134180 4.814762 4.308486 4.964197 2.477377 42 H 2.688893 7.067255 8.477832 10.388760 8.886856 43 H 3.310042 6.006377 7.640988 9.749649 9.011310 41 42 43 41 H 0.000000 42 H 6.525008 0.000000 43 H 6.646064 1.781527 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): 0.3099629 0.0578091 0.0546214 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2787.7235560676 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.04D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.25D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 857. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2928 230. Error on total polarization charges = 0.02596 SCF Done: E(RB3LYP) = -1755.17717268 A.U. after 20 cycles NFock= 20 Conv=0.41D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.12002830D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31604420D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 37850112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 857. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2928 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2928 230. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 5 was old state 6 New state 6 was old state 5 New state 9 was old state 11 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 116 NMult 100 NNew 16 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.2918 1.2836 -2.3086 7.0623 0.1513 2 0.1178 -0.4041 0.9912 1.1596 0.0389 3 -0.2551 0.3537 -1.0853 1.3681 0.0633 4 0.5228 0.0986 -1.6826 3.1142 0.1798 5 0.0848 0.1234 -0.2442 0.0821 0.0052 6 -0.0438 0.2793 0.2518 0.1434 0.0093 7 0.1235 0.0333 -0.4961 0.2625 0.0177 8 0.0254 -0.0742 0.0656 0.0105 0.0008 9 -0.0604 -0.0221 0.2439 0.0636 0.0049 10 -0.3342 -0.0837 0.7515 0.6834 0.0544 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0094 -0.0415 0.0743 0.0073 0.1521 2 -0.0061 0.0204 -0.0496 0.0029 0.0387 3 0.0176 -0.0246 0.0753 0.0066 0.0632 4 -0.0452 -0.0086 0.1455 0.0233 0.1793 5 -0.0083 -0.0119 0.0234 0.0008 0.0053 6 0.0044 -0.0272 -0.0245 0.0014 0.0093 7 -0.0124 -0.0035 0.0501 0.0027 0.0177 8 -0.0028 0.0086 -0.0074 0.0001 0.0008 9 0.0063 0.0026 -0.0283 0.0008 0.0049 10 0.0406 0.0100 -0.0897 0.0098 0.0546 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.4805 -0.3999 -0.3212 2 -0.7840 0.1595 0.1925 3 1.4996 -0.2519 -0.3426 4 1.8640 -1.2523 0.5294 5 0.7588 -0.2483 0.1122 6 0.2234 0.1713 -0.1415 7 0.7928 -0.3629 0.1601 8 -0.1634 -0.0423 0.2270 9 -0.5551 0.0830 0.4807 10 -1.3881 0.8670 -0.7471 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0661 -1.3486 1.8512 0.0227 0.2494 0.7494 2 -0.0453 0.6187 -1.2182 -0.0072 -0.1510 -0.5535 3 0.1281 -0.7131 1.9550 0.2060 0.2609 0.8724 4 -0.4264 -0.1376 4.7866 -0.6932 -0.1641 2.0518 5 -0.2096 -0.3332 -0.0250 -0.1022 0.1766 0.0630 6 0.0219 -0.6256 -0.9836 -0.0419 0.0555 -0.8432 7 -0.0847 -0.0989 1.9346 -0.1858 -0.0966 0.6397 8 -0.0056 0.2463 -0.2303 -0.0032 -0.0205 -0.0560 9 0.1255 0.0676 -0.6658 0.0395 -0.1243 -0.3700 10 0.5401 0.2548 -2.0084 0.5809 -0.0720 -1.0457 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 52.2929 -49.7718 144.5472 49.0228 87.14 2 -20.0912 -12.5004 11.0673 -7.1747 91.97 3 11.7879 2.3308 55.1139 23.0775 86.92 4 -59.0942 2.8550 84.5057 9.4222 89.44 5 19.6819 -6.8324 -18.3848 -1.8451 91.92 6 4.9055 -1.0495 -5.3772 -0.5070 91.03 7 -1.2717 -1.5998 -1.0700 -1.3138 90.70 8 -5.7077 -3.4019 -0.7412 -3.2836 118.92 9 -43.6114 -56.2847 -3.9094 -34.6019 141.75 10 71.9428 60.2894 -17.5820 38.2167 83.76 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) 1 305.4884 362.9647 -524.4087 48.0148 2 65.3002 45.5756 -134.9623 -8.0288 3 270.4955 63.0186 -262.9732 23.5137 4 -689.0796 87.3291 629.8862 9.3786 5 -45.5261 21.6647 19.3770 -1.4948 6 6.9210 -33.8272 25.2012 -0.5684 7 -69.2656 8.5584 56.1588 -1.5161 8 2.9399 -2.2196 -10.5250 -3.2682 9 -23.7117 1.2992 -82.9144 -35.1090 10 -328.0234 51.3192 397.0365 40.1108 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0028 -0.0533 -0.1715 0.2275 0.1517 2 -0.0007 -0.0082 -0.0492 0.0582 0.0388 3 -0.0045 -0.0087 -0.0817 0.0949 0.0633 4 -0.0237 -0.0008 -0.2448 0.2693 0.1795 5 -0.0007 -0.0015 -0.0057 0.0079 0.0053 6 -0.0002 -0.0076 -0.0062 0.0140 0.0093 7 -0.0015 -0.0001 -0.0248 0.0265 0.0177 8 -0.0001 -0.0006 -0.0005 0.0012 0.0008 9 -0.0004 -0.0001 -0.0069 0.0073 0.0049 10 -0.0136 -0.0008 -0.0674 0.0818 0.0545 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8746 eV 1417.69 nm f=0.1513 =0.000 107 ->109 0.12172 108 ->109 0.78402 108 <-109 -0.36843 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.14503353 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 1.3692 eV 905.51 nm f=0.0389 =0.000 107 ->109 0.69466 108 ->109 -0.13952 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8899 eV 656.04 nm f=0.0633 =0.000 105 ->109 -0.13960 106 ->109 0.68805 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3562 eV 526.21 nm f=0.1798 =0.000 105 ->109 0.67148 106 ->109 0.13013 108 ->110 -0.12823 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.5922 eV 478.30 nm f=0.0052 =0.000 104 ->109 0.67748 108 ->110 0.18056 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6354 eV 470.46 nm f=0.0093 =0.000 104 ->109 -0.16555 105 ->109 0.14067 108 ->110 0.66807 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.7453 eV 451.62 nm f=0.0177 =0.000 103 ->109 0.70236 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.1210 eV 397.26 nm f=0.0008 =0.000 100 ->109 0.11928 102 ->109 0.69135 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1327 eV 395.78 nm f=0.0049 =0.000 99 ->109 -0.12659 100 ->109 0.64661 101 ->109 0.20918 102 ->109 -0.13855 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.2491 eV 381.60 nm f=0.0544 =0.000 99 ->109 0.11341 100 ->109 -0.19793 101 ->109 0.65884 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93765 -24.69699 -24.68796 -19.17063 -14.41666 Alpha occ. eigenvalues -- -14.36361 -14.35373 -14.33503 -14.32234 -10.29610 Alpha occ. eigenvalues -- -10.28386 -10.26681 -10.26461 -10.26349 -10.25424 Alpha occ. eigenvalues -- -10.25411 -10.25088 -10.24467 -10.23945 -10.23610 Alpha occ. eigenvalues -- -10.23145 -10.22729 -10.21703 -10.21381 -10.21313 Alpha occ. eigenvalues -- -10.21036 -10.20583 -10.19285 -10.18329 -10.15457 Alpha occ. eigenvalues -- -8.02140 -5.98377 -5.98014 -5.97870 -1.23333 Alpha occ. eigenvalues -- -1.21931 -1.09570 -1.07932 -1.01360 -0.93259 Alpha occ. eigenvalues -- -0.92381 -0.89891 -0.87776 -0.86193 -0.85163 Alpha occ. eigenvalues -- -0.84952 -0.81885 -0.78623 -0.78458 -0.75683 Alpha occ. eigenvalues -- -0.74798 -0.73329 -0.68466 -0.67523 -0.64695 Alpha occ. eigenvalues -- -0.64453 -0.62904 -0.62176 -0.61733 -0.60721 Alpha occ. eigenvalues -- -0.59366 -0.58019 -0.56272 -0.55975 -0.54487 Alpha occ. eigenvalues -- -0.53937 -0.52832 -0.51820 -0.50947 -0.50528 Alpha occ. eigenvalues -- -0.49291 -0.48375 -0.47846 -0.47319 -0.47090 Alpha occ. eigenvalues -- -0.46562 -0.45713 -0.45593 -0.44855 -0.44674 Alpha occ. eigenvalues -- -0.44000 -0.43682 -0.43196 -0.42653 -0.42272 Alpha occ. eigenvalues -- -0.42131 -0.40420 -0.39859 -0.39210 -0.38926 Alpha occ. eigenvalues -- -0.38575 -0.37834 -0.37315 -0.36012 -0.35666 Alpha occ. eigenvalues -- -0.35135 -0.33810 -0.33623 -0.32869 -0.32550 Alpha occ. eigenvalues -- -0.30894 -0.30301 -0.29072 -0.28462 -0.27233 Alpha occ. eigenvalues -- -0.26502 -0.24622 -0.20241 Alpha virt. eigenvalues -- -0.17080 -0.09328 -0.04738 -0.03590 -0.02307 Alpha virt. eigenvalues -- -0.02134 -0.01817 -0.01341 -0.00659 -0.00432 Alpha virt. eigenvalues -- 0.00175 0.00420 0.00616 0.00812 0.01122 Alpha virt. eigenvalues -- 0.01300 0.01954 0.02144 0.02584 0.02810 Alpha virt. eigenvalues -- 0.03075 0.03395 0.03817 0.04039 0.04491 Alpha virt. eigenvalues -- 0.04617 0.04925 0.05165 0.05751 0.05793 Alpha virt. eigenvalues -- 0.06212 0.06359 0.06575 0.07006 0.07321 Alpha virt. eigenvalues -- 0.07496 0.07678 0.08028 0.08361 0.08453 Alpha virt. eigenvalues -- 0.08753 0.09168 0.09704 0.09786 0.09968 Alpha virt. eigenvalues -- 0.10277 0.10408 0.10575 0.10625 0.11115 Alpha virt. eigenvalues -- 0.11310 0.11447 0.11832 0.12060 0.12189 Alpha virt. eigenvalues -- 0.12403 0.12447 0.12537 0.12785 0.12862 Alpha virt. eigenvalues -- 0.13040 0.13229 0.13455 0.13655 0.13880 Alpha virt. eigenvalues -- 0.13977 0.14175 0.14422 0.14760 0.14803 Alpha virt. eigenvalues -- 0.15160 0.15367 0.15472 0.15775 0.15963 Alpha virt. eigenvalues -- 0.16270 0.16522 0.16762 0.17197 0.17300 Alpha virt. eigenvalues -- 0.17650 0.18018 0.18163 0.18317 0.18509 Alpha virt. eigenvalues -- 0.18542 0.18802 0.19200 0.19422 0.19637 Alpha virt. eigenvalues -- 0.19913 0.20121 0.20267 0.20529 0.20712 Alpha virt. eigenvalues -- 0.20880 0.21391 0.21564 0.21817 0.22116 Alpha virt. eigenvalues -- 0.22373 0.22563 0.22637 0.23067 0.23122 Alpha virt. eigenvalues -- 0.23490 0.23675 0.23723 0.24007 0.24310 Alpha virt. eigenvalues -- 0.24530 0.24687 0.24869 0.25252 0.25327 Alpha virt. eigenvalues -- 0.25509 0.25594 0.25956 0.26222 0.26448 Alpha virt. eigenvalues -- 0.26578 0.26816 0.27043 0.27427 0.27728 Alpha virt. eigenvalues -- 0.27761 0.27913 0.28247 0.28412 0.28697 Alpha virt. eigenvalues -- 0.28999 0.29274 0.29604 0.29823 0.30080 Alpha virt. eigenvalues -- 0.30148 0.30503 0.30589 0.31036 0.31286 Alpha virt. eigenvalues -- 0.31693 0.32058 0.32321 0.32389 0.33022 Alpha virt. eigenvalues -- 0.33347 0.33433 0.33803 0.33949 0.34437 Alpha virt. eigenvalues -- 0.34830 0.35102 0.35371 0.35510 0.35682 Alpha virt. eigenvalues -- 0.35990 0.36490 0.36761 0.36843 0.37354 Alpha virt. eigenvalues -- 0.37615 0.37876 0.38219 0.38562 0.38961 Alpha virt. eigenvalues -- 0.39565 0.39939 0.40180 0.40407 0.40508 Alpha virt. eigenvalues -- 0.40771 0.41470 0.41889 0.42060 0.42441 Alpha virt. eigenvalues -- 0.42661 0.43255 0.43356 0.43591 0.44066 Alpha virt. eigenvalues -- 0.44218 0.44572 0.44850 0.45233 0.45827 Alpha virt. eigenvalues -- 0.46044 0.46435 0.46600 0.47222 0.47369 Alpha virt. eigenvalues -- 0.47886 0.48110 0.48355 0.48873 0.49781 Alpha virt. eigenvalues -- 0.49976 0.50116 0.50385 0.50994 0.51336 Alpha virt. eigenvalues -- 0.51568 0.51782 0.52441 0.52722 0.53023 Alpha virt. eigenvalues -- 0.53476 0.53953 0.54356 0.54596 0.55266 Alpha virt. eigenvalues -- 0.55676 0.55772 0.56607 0.56946 0.57038 Alpha virt. eigenvalues -- 0.57315 0.57550 0.57709 0.57784 0.58411 Alpha virt. eigenvalues -- 0.58689 0.59043 0.59380 0.59774 0.60067 Alpha virt. eigenvalues -- 0.60693 0.61072 0.61239 0.61633 0.61792 Alpha virt. eigenvalues -- 0.62353 0.62856 0.63387 0.63630 0.63939 Alpha virt. eigenvalues -- 0.64341 0.64743 0.64989 0.65471 0.65769 Alpha virt. eigenvalues -- 0.66027 0.66472 0.66932 0.67197 0.67327 Alpha virt. eigenvalues -- 0.67850 0.68307 0.68366 0.68690 0.69040 Alpha virt. eigenvalues -- 0.69427 0.69844 0.69975 0.70203 0.70621 Alpha virt. eigenvalues -- 0.71563 0.71704 0.72099 0.72272 0.72386 Alpha virt. eigenvalues -- 0.72940 0.73174 0.73528 0.73965 0.74405 Alpha virt. eigenvalues -- 0.74686 0.74804 0.74935 0.75394 0.75855 Alpha virt. eigenvalues -- 0.75919 0.76126 0.76466 0.76884 0.77447 Alpha virt. eigenvalues -- 0.77511 0.77974 0.78290 0.78611 0.78979 Alpha virt. eigenvalues -- 0.79399 0.79749 0.79928 0.80448 0.80825 Alpha virt. eigenvalues -- 0.80952 0.81775 0.82163 0.82552 0.82799 Alpha virt. eigenvalues -- 0.83169 0.83372 0.83951 0.84265 0.84781 Alpha virt. eigenvalues -- 0.85086 0.85734 0.86148 0.86242 0.86728 Alpha virt. eigenvalues -- 0.87122 0.87334 0.87744 0.87988 0.88350 Alpha virt. eigenvalues -- 0.88550 0.89045 0.89190 0.89464 0.89680 Alpha virt. eigenvalues -- 0.90104 0.90301 0.90490 0.91047 0.91211 Alpha virt. eigenvalues -- 0.91888 0.92166 0.92875 0.93154 0.93311 Alpha virt. eigenvalues -- 0.93629 0.94138 0.94350 0.94738 0.95028 Alpha virt. eigenvalues -- 0.95345 0.95706 0.95793 0.96612 0.97088 Alpha virt. eigenvalues -- 0.97569 0.98068 0.98847 0.99194 0.99520 Alpha virt. eigenvalues -- 0.99878 0.99978 1.00559 1.01104 1.01450 Alpha virt. eigenvalues -- 1.02141 1.02616 1.03689 1.03899 1.04090 Alpha virt. eigenvalues -- 1.04627 1.04861 1.05331 1.05623 1.06030 Alpha virt. eigenvalues -- 1.07446 1.07771 1.08288 1.08782 1.08994 Alpha virt. eigenvalues -- 1.09568 1.10180 1.10344 1.10836 1.11323 Alpha virt. eigenvalues -- 1.11808 1.12174 1.12301 1.13588 1.14424 Alpha virt. eigenvalues -- 1.14853 1.15718 1.16272 1.16981 1.17616 Alpha virt. eigenvalues -- 1.18034 1.18546 1.18784 1.20188 1.20329 Alpha virt. eigenvalues -- 1.20840 1.21067 1.22045 1.22744 1.23028 Alpha virt. eigenvalues -- 1.23514 1.24127 1.24797 1.24915 1.26074 Alpha virt. eigenvalues -- 1.26538 1.26960 1.27272 1.28599 1.28806 Alpha virt. eigenvalues -- 1.29277 1.29670 1.30904 1.31076 1.31243 Alpha virt. eigenvalues -- 1.31370 1.31873 1.32287 1.33830 1.34410 Alpha virt. eigenvalues -- 1.35172 1.35425 1.35767 1.37925 1.38820 Alpha virt. eigenvalues -- 1.39180 1.39657 1.40151 1.40619 1.41309 Alpha virt. eigenvalues -- 1.41543 1.42310 1.42393 1.42700 1.43843 Alpha virt. eigenvalues -- 1.44059 1.44371 1.44862 1.45339 1.46561 Alpha virt. eigenvalues -- 1.47265 1.47775 1.48538 1.48883 1.49392 Alpha virt. eigenvalues -- 1.50316 1.51004 1.51326 1.51931 1.52737 Alpha virt. eigenvalues -- 1.53379 1.54032 1.54249 1.54422 1.55583 Alpha virt. eigenvalues -- 1.55962 1.56856 1.57848 1.58423 1.60206 Alpha virt. eigenvalues -- 1.61174 1.61470 1.62348 1.62869 1.63189 Alpha virt. eigenvalues -- 1.65694 1.66411 1.66782 1.68120 1.68380 Alpha virt. eigenvalues -- 1.69090 1.69588 1.70143 1.71854 1.72095 Alpha virt. eigenvalues -- 1.73043 1.73366 1.73791 1.75687 1.75850 Alpha virt. eigenvalues -- 1.76844 1.77896 1.78936 1.79669 1.79762 Alpha virt. eigenvalues -- 1.80343 1.81464 1.83180 1.83659 1.84861 Alpha virt. eigenvalues -- 1.85603 1.86075 1.86222 1.87343 1.88119 Alpha virt. eigenvalues -- 1.89795 1.90016 1.94518 1.94668 1.95464 Alpha virt. eigenvalues -- 1.96012 1.96376 1.97159 1.98360 1.98950 Alpha virt. eigenvalues -- 1.99881 2.01300 2.02178 2.02964 2.03254 Alpha virt. eigenvalues -- 2.03365 2.04505 2.04872 2.06014 2.06995 Alpha virt. eigenvalues -- 2.07365 2.08698 2.09158 2.10791 2.11480 Alpha virt. eigenvalues -- 2.11838 2.13311 2.13857 2.14534 2.15872 Alpha virt. eigenvalues -- 2.17826 2.19301 2.22018 2.22418 2.23037 Alpha virt. eigenvalues -- 2.24292 2.25369 2.27402 2.28236 2.28704 Alpha virt. eigenvalues -- 2.29118 2.30956 2.31898 2.34515 2.35109 Alpha virt. eigenvalues -- 2.36929 2.38633 2.40207 2.42223 2.42984 Alpha virt. eigenvalues -- 2.43578 2.44502 2.45319 2.45984 2.48377 Alpha virt. eigenvalues -- 2.49393 2.51345 2.51611 2.53279 2.54016 Alpha virt. eigenvalues -- 2.54616 2.56652 2.58247 2.59216 2.61203 Alpha virt. eigenvalues -- 2.62873 2.63241 2.64331 2.66275 2.68671 Alpha virt. eigenvalues -- 2.70685 2.71202 2.72485 2.73074 2.75728 Alpha virt. eigenvalues -- 2.76607 2.78555 2.79076 2.80477 2.80868 Alpha virt. eigenvalues -- 2.82621 2.83404 2.84588 2.85606 2.87355 Alpha virt. eigenvalues -- 2.87969 2.88196 2.88631 2.89100 2.89590 Alpha virt. eigenvalues -- 2.90385 2.92013 2.92646 2.93111 2.93514 Alpha virt. eigenvalues -- 2.94949 2.95652 2.96088 2.97356 2.98198 Alpha virt. eigenvalues -- 2.99586 3.01058 3.02412 3.03200 3.05241 Alpha virt. eigenvalues -- 3.05596 3.05917 3.07137 3.10732 3.11016 Alpha virt. eigenvalues -- 3.11862 3.12225 3.12479 3.13096 3.13916 Alpha virt. eigenvalues -- 3.14512 3.14913 3.15465 3.18966 3.19593 Alpha virt. eigenvalues -- 3.21163 3.21558 3.22251 3.23503 3.23796 Alpha virt. eigenvalues -- 3.24113 3.25568 3.26340 3.27073 3.27780 Alpha virt. eigenvalues -- 3.28428 3.30533 3.31134 3.31430 3.31611 Alpha virt. eigenvalues -- 3.32596 3.33976 3.34562 3.35205 3.36468 Alpha virt. eigenvalues -- 3.37953 3.38167 3.38830 3.39113 3.39831 Alpha virt. eigenvalues -- 3.40206 3.40640 3.40824 3.41377 3.41681 Alpha virt. eigenvalues -- 3.42458 3.42879 3.43394 3.43900 3.44825 Alpha virt. eigenvalues -- 3.45310 3.45457 3.45981 3.46765 3.46917 Alpha virt. eigenvalues -- 3.47590 3.48286 3.48928 3.50706 3.51376 Alpha virt. eigenvalues -- 3.51594 3.51970 3.52871 3.53261 3.53924 Alpha virt. eigenvalues -- 3.54703 3.54934 3.55940 3.57038 3.57883 Alpha virt. eigenvalues -- 3.58514 3.58877 3.58987 3.59804 3.60081 Alpha virt. eigenvalues -- 3.60331 3.61525 3.62096 3.62538 3.63257 Alpha virt. eigenvalues -- 3.63399 3.63810 3.64340 3.64756 3.65410 Alpha virt. eigenvalues -- 3.65919 3.66938 3.67611 3.69160 3.69414 Alpha virt. eigenvalues -- 3.69832 3.70574 3.71146 3.72113 3.73208 Alpha virt. eigenvalues -- 3.74070 3.74993 3.75577 3.75730 3.76689 Alpha virt. eigenvalues -- 3.77741 3.79801 3.80672 3.81417 3.81918 Alpha virt. eigenvalues -- 3.82074 3.83444 3.84956 3.85676 3.86503 Alpha virt. eigenvalues -- 3.86846 3.87513 3.89583 3.90281 3.91299 Alpha virt. eigenvalues -- 3.91754 3.92809 3.93664 3.95703 3.96692 Alpha virt. eigenvalues -- 3.97537 3.98204 3.98752 3.99615 3.99934 Alpha virt. eigenvalues -- 4.00621 4.01047 4.02604 4.05172 4.05262 Alpha virt. eigenvalues -- 4.05525 4.05855 4.06764 4.08024 4.10449 Alpha virt. eigenvalues -- 4.10833 4.11564 4.12371 4.12959 4.14138 Alpha virt. eigenvalues -- 4.16477 4.18871 4.19467 4.22308 4.24041 Alpha virt. eigenvalues -- 4.26802 4.29801 4.39059 4.39254 4.42956 Alpha virt. eigenvalues -- 4.47843 4.50084 4.51765 4.53831 4.60569 Alpha virt. eigenvalues -- 4.61022 4.63106 4.65462 4.71354 4.75812 Alpha virt. eigenvalues -- 4.76655 4.78713 4.80112 4.80842 4.83903 Alpha virt. eigenvalues -- 4.84560 4.94057 4.96518 4.97704 4.98401 Alpha virt. eigenvalues -- 5.00483 5.01726 5.03881 5.05399 5.09401 Alpha virt. eigenvalues -- 5.10249 5.10899 5.11463 5.14994 5.15570 Alpha virt. eigenvalues -- 5.17235 5.20980 5.24167 5.25394 5.26497 Alpha virt. eigenvalues -- 5.30450 5.30987 5.34916 5.38732 5.45053 Alpha virt. eigenvalues -- 5.51289 5.53519 5.56465 5.58559 5.62415 Alpha virt. eigenvalues -- 5.73015 5.76084 5.86217 5.92615 6.36005 Alpha virt. eigenvalues -- 6.45740 6.49701 6.59448 6.74993 6.79202 Alpha virt. eigenvalues -- 6.93797 7.01509 7.12054 7.19253 7.41558 Alpha virt. eigenvalues -- 8.15666 8.24181 8.25391 8.26897 8.29375 Alpha virt. eigenvalues -- 8.31887 8.32936 8.33798 8.34287 8.37712 Alpha virt. eigenvalues -- 8.38591 8.41180 8.41905 8.43407 8.47772 Alpha virt. eigenvalues -- 8.49694 8.50570 8.52204 8.52295 8.55024 Alpha virt. eigenvalues -- 8.55248 8.55465 8.57701 8.63976 8.65623 Alpha virt. eigenvalues -- 8.67239 8.68558 8.70303 8.73393 8.73660 Alpha virt. eigenvalues -- 8.74640 8.75049 8.75747 8.76589 8.78819 Alpha virt. eigenvalues -- 8.82958 8.84166 8.87450 8.91317 8.96365 Alpha virt. eigenvalues -- 9.07961 9.14576 9.18839 9.20911 9.25065 Alpha virt. eigenvalues -- 9.27506 9.49273 9.56529 9.74242 9.76790 Alpha virt. eigenvalues -- 17.27899 17.69681 17.80036 23.68458 23.69252 Alpha virt. eigenvalues -- 23.81366 23.89346 23.92186 23.95313 24.01403 Alpha virt. eigenvalues -- 24.02407 24.03400 24.03875 24.04190 24.07187 Alpha virt. eigenvalues -- 24.07984 24.09581 24.14699 24.15951 24.18111 Alpha virt. eigenvalues -- 24.18468 24.19278 24.23129 24.24252 35.59728 Alpha virt. eigenvalues -- 35.60256 35.71076 35.71862 35.86172 50.08863 Alpha virt. eigenvalues -- 66.86408 66.90643 189.37063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.310862 -0.000022 -0.002937 -0.027810 -0.026258 0.000968 2 F -0.000022 9.375084 0.000194 0.001027 0.000569 0.000265 3 F -0.002937 0.000194 9.280708 -0.005588 0.000315 0.000046 4 O -0.027810 0.001027 -0.005588 8.338413 0.088193 -0.001985 5 H -0.026258 0.000569 0.000315 0.088193 0.599469 -0.000841 6 N 0.000968 0.000265 0.000046 -0.001985 -0.000841 6.996518 7 N 0.002764 -0.000208 -0.010277 0.001980 0.003169 -0.013896 8 N 0.011345 0.000309 -0.004594 0.014048 -0.032025 0.030528 9 N -0.068582 -0.000010 -0.002146 0.007457 0.005748 -0.000020 10 N 0.000024 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000686 -0.001774 0.001059 0.001844 -0.003065 0.245503 12 C -0.008267 -0.001038 -0.001014 -0.004251 0.026451 0.208805 13 C -0.119768 -0.000658 0.061468 -0.105613 0.021936 -0.026912 14 C -0.745016 0.022244 -0.246769 0.402210 -0.136985 0.031207 15 C -0.131118 -0.003141 -0.369661 -0.159847 0.203037 -0.032652 16 C -0.040620 -0.180140 0.005161 -0.026476 0.018960 0.000381 17 C -0.026873 0.480261 -0.045179 0.153074 -0.106096 -0.008731 18 C -0.013844 -0.288332 0.098214 0.017235 0.032322 -0.001170 19 C 0.042824 0.033769 -0.269334 0.012281 -0.024320 0.002612 20 C 0.130650 -0.068212 0.682455 0.002993 0.022949 0.021592 21 C -0.042972 0.004835 0.043453 -0.006272 -0.083586 0.025573 22 C 0.120747 -0.000095 0.093355 -0.250900 0.006036 0.013948 23 C -2.403475 -0.000046 0.000933 0.075608 0.034526 -0.000217 24 C 1.561937 -0.000026 -0.000592 -0.079273 0.059276 0.000646 25 C 0.317331 -0.000001 -0.000879 -0.005009 0.001014 0.000009 26 C -0.346841 -0.000000 0.000003 -0.001317 0.003191 -0.000001 27 C -0.110719 0.000000 -0.000001 -0.000013 -0.000151 -0.000000 28 C -0.023434 -0.000000 -0.000005 -0.000057 0.000051 0.000000 29 C 0.013861 0.000000 0.000023 0.000287 0.000244 0.000000 30 C 0.281994 0.000000 0.000403 -0.001028 -0.001618 0.000006 31 C -0.009209 -0.000000 -0.000000 0.000000 0.000005 0.000000 32 H 0.000086 0.000008 0.000255 -0.000349 -0.000454 -0.017534 33 H -0.001401 0.000005 0.000071 -0.000410 -0.004164 -0.000588 34 H 0.028586 -0.022248 -0.003126 0.005618 -0.023561 -0.000420 35 H -0.000100 -0.010122 -0.002309 -0.000347 0.000319 -0.000012 36 H 0.049540 -0.000282 0.031013 0.014183 0.003596 -0.000708 37 H -0.202274 -0.000000 -0.000008 0.003000 0.002009 -0.000002 38 H 0.003765 -0.000000 0.000004 -0.000275 -0.000177 0.000000 39 H 0.000166 0.000000 -0.000000 0.000004 0.000007 -0.000000 40 H -0.000468 0.000000 0.000003 0.000003 0.000004 -0.000000 41 H 0.010941 0.000001 -0.000053 -0.000240 -0.000433 0.000003 42 H 0.009662 0.000067 -0.018491 0.006839 -0.003180 0.004133 43 H -0.022160 -0.000098 0.003543 0.002887 -0.004660 -0.001531 7 8 9 10 11 12 1 S 0.002764 0.011345 -0.068582 0.000024 -0.000686 -0.008267 2 F -0.000208 0.000309 -0.000010 0.000000 -0.001774 -0.001038 3 F -0.010277 -0.004594 -0.002146 0.000000 0.001059 -0.001014 4 O 0.001980 0.014048 0.007457 0.000000 0.001844 -0.004251 5 H 0.003169 -0.032025 0.005748 -0.000000 -0.003065 0.026451 6 N -0.013896 0.030528 -0.000020 -0.000000 0.245503 0.208805 7 N 7.093935 0.082485 0.000134 -0.000000 0.294627 -0.136787 8 N 0.082485 6.493364 -0.001297 -0.000000 -0.103063 0.409410 9 N 0.000134 -0.001297 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0.305940 0.090920 -0.451025 0.278129 -0.395625 25 C 6.776807 0.796369 -0.998562 -0.274504 -0.354816 0.418720 26 C 0.796369 8.120902 0.005352 0.685552 -1.097149 0.170025 27 C -0.998562 0.005352 7.680797 -0.016561 -0.746191 -0.470261 28 C -0.274504 0.685552 -0.016561 7.933326 -0.198740 0.724770 29 C -0.354816 -1.097149 -0.746191 -0.198740 8.299779 -1.162824 30 C 0.418720 0.170025 -0.470261 0.724770 -1.162824 7.562537 31 C -0.874745 -0.549700 0.645166 -3.342138 -0.141380 -0.083629 32 H 0.000005 0.000002 0.000000 0.000000 -0.000000 -0.000004 33 H -0.000228 -0.000064 -0.000008 -0.000004 0.000011 -0.000053 34 H 0.000219 -0.000547 -0.000056 0.000015 -0.000019 0.000805 35 H -0.000029 -0.000011 -0.000000 -0.000000 0.000006 0.000008 36 H 0.038613 0.014991 0.002719 0.003212 -0.023536 0.000265 37 H -0.038384 -0.048382 -0.030544 -0.006078 0.037452 -0.034082 38 H -0.115096 0.584467 0.066186 0.074046 -0.103145 0.067217 39 H 0.057005 -0.040871 0.387648 -0.061289 0.053097 -0.039540 40 H 0.023681 -0.011551 0.027153 -0.041951 0.444652 -0.083242 41 H -0.071641 0.014429 -0.015657 0.019609 -0.008497 0.475286 42 H -0.001342 -0.000137 -0.000237 0.000049 0.000315 0.001784 43 H 0.001157 0.003183 0.000598 -0.000023 -0.000482 -0.004147 31 32 33 34 35 36 1 S -0.009209 0.000086 -0.001401 0.028586 -0.000100 0.049540 2 F -0.000000 0.000008 0.000005 -0.022248 -0.010122 -0.000282 3 F -0.000000 0.000255 0.000071 -0.003126 -0.002309 0.031013 4 O 0.000000 -0.000349 -0.000410 0.005618 -0.000347 0.014183 5 H 0.000005 -0.000454 -0.004164 -0.023561 0.000319 0.003596 6 N 0.000000 -0.017534 -0.000588 -0.000420 -0.000012 -0.000708 7 N 0.000000 -0.044247 -0.008593 0.000922 -0.000505 -0.007891 8 N 0.000000 0.023580 -0.015277 0.018012 -0.000515 -0.007257 9 N -0.002213 -0.000009 0.000164 -0.001100 0.000022 -0.055313 10 N -0.128380 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.397487 -0.011401 0.000760 0.000383 -0.000116 12 C 0.000000 -0.014915 0.390121 -0.006419 0.000079 0.004107 13 C 0.000044 0.031002 0.058087 -0.085373 -0.000315 0.170552 14 C -0.000194 -0.012063 -0.002004 -0.114560 0.007664 -0.256276 15 C -0.000080 0.004779 -0.026832 -0.114822 -0.004139 -0.099556 16 C 0.000027 -0.006141 0.006026 0.451853 -0.002263 -0.006835 17 C 0.000002 0.005250 0.014281 -0.055759 -0.138861 0.016127 18 C 0.000000 -0.002319 0.000012 -0.045895 0.453116 0.014858 19 C -0.000013 -0.001970 -0.005041 0.076342 -0.057490 0.045308 20 C -0.000010 -0.008111 -0.013022 0.059225 0.042771 0.108377 21 C -0.000113 0.000994 -0.003595 0.068228 -0.001545 0.158130 22 C 0.004359 0.000389 0.003545 0.034670 -0.000643 -0.035200 23 C -0.000424 0.000036 0.000618 -0.010947 -0.000001 -0.045238 24 C 0.073473 0.000093 -0.001346 0.001499 -0.000232 -0.022126 25 C -0.874745 0.000005 -0.000228 0.000219 -0.000029 0.038613 26 C -0.549700 0.000002 -0.000064 -0.000547 -0.000011 0.014991 27 C 0.645166 0.000000 -0.000008 -0.000056 -0.000000 0.002719 28 C -3.342138 0.000000 -0.000004 0.000015 -0.000000 0.003212 29 C -0.141380 -0.000000 0.000011 -0.000019 0.000006 -0.023536 30 C -0.083629 -0.000004 -0.000053 0.000805 0.000008 0.000265 31 C 11.197057 -0.000000 -0.000000 -0.000000 0.000000 0.000099 32 H -0.000000 0.621184 0.003038 0.000018 -0.000156 0.000279 33 H -0.000000 0.003038 0.597953 -0.001230 -0.000007 -0.000124 34 H -0.000000 0.000018 -0.001230 0.723084 0.001446 -0.002958 35 H 0.000000 -0.000156 -0.000007 0.001446 0.662688 -0.000214 36 H 0.000099 0.000279 -0.000124 -0.002958 -0.000214 0.869358 37 H 0.002753 -0.000000 0.000226 -0.000423 0.000000 -0.003068 38 H 0.007232 0.000000 -0.000015 0.000007 -0.000000 0.001473 39 H -0.071318 -0.000000 0.000000 -0.000000 0.000000 -0.000091 40 H -0.048712 0.000000 0.000000 -0.000003 0.000000 0.000203 41 H 0.004440 -0.000001 -0.000025 0.000188 -0.000003 -0.008716 42 H 0.000009 -0.001310 0.008102 0.004995 -0.000067 -0.039697 43 H 0.000004 0.000902 -0.010597 -0.005849 0.000019 0.003658 37 38 39 40 41 42 1 S -0.202274 0.003765 0.000166 -0.000468 0.010941 0.009662 2 F -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000067 3 F -0.000008 0.000004 -0.000000 0.000003 -0.000053 -0.018491 4 O 0.003000 -0.000275 0.000004 0.000003 -0.000240 0.006839 5 H 0.002009 -0.000177 0.000007 0.000004 -0.000433 -0.003180 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.004133 7 N 0.000032 -0.000003 0.000000 -0.000000 0.000048 0.023583 8 N 0.000079 -0.000008 -0.000000 -0.000001 0.000094 0.011267 9 N 0.008375 0.005114 -0.000451 0.000475 -0.023407 0.001386 10 N 0.000003 0.000053 -0.001484 -0.001138 -0.000118 -0.000000 11 C -0.000015 0.000001 -0.000000 0.000000 0.000003 0.004029 12 C -0.000014 -0.000017 0.000000 0.000001 -0.000083 -0.022224 13 C -0.002312 0.000856 -0.000021 0.000073 -0.003665 0.099211 14 C 0.032882 -0.012003 0.000530 0.001239 -0.022593 -0.111156 15 C 0.002702 -0.000643 0.000020 0.000258 -0.007537 -0.215297 16 C 0.002124 -0.000380 0.000011 0.000013 0.000303 0.017914 17 C 0.000341 -0.000090 0.000003 0.000018 -0.000438 -0.003094 18 C 0.000099 0.000000 -0.000001 -0.000010 0.000020 0.013445 19 C 0.000019 -0.000047 0.000002 -0.000048 0.001572 -0.019920 20 C -0.000024 0.000141 -0.000014 -0.000266 0.005226 0.120580 21 C 0.013810 -0.002657 0.000416 0.002385 -0.023495 0.197050 22 C 0.092183 -0.100997 0.009431 0.004309 0.030311 0.142067 23 C 0.650849 -0.134783 0.019678 0.007094 -0.028016 -0.004876 24 C -0.273469 0.036609 0.012586 0.006700 0.002560 0.023467 25 C -0.038384 -0.115096 0.057005 0.023681 -0.071641 -0.001342 26 C -0.048382 0.584467 -0.040871 -0.011551 0.014429 -0.000137 27 C -0.030544 0.066186 0.387648 0.027153 -0.015657 -0.000237 28 C -0.006078 0.074046 -0.061289 -0.041951 0.019609 0.000049 29 C 0.037452 -0.103145 0.053097 0.444652 -0.008497 0.000315 30 C -0.034082 0.067217 -0.039540 -0.083242 0.475286 0.001784 31 C 0.002753 0.007232 -0.071318 -0.048712 0.004440 0.000009 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.001310 33 H 0.000226 -0.000015 0.000000 0.000000 -0.000025 0.008102 34 H -0.000423 0.000007 -0.000000 -0.000003 0.000188 0.004995 35 H 0.000000 -0.000000 0.000000 0.000000 -0.000003 -0.000067 36 H -0.003068 0.001473 -0.000091 0.000203 -0.008716 -0.039697 37 H 0.784907 -0.053708 0.003461 0.000112 -0.003545 -0.000039 38 H -0.053708 0.705480 -0.018983 0.000824 0.000821 0.000016 39 H 0.003461 -0.018983 0.610372 0.000030 0.000848 -0.000001 40 H 0.000112 0.000824 0.000030 0.606695 -0.017033 -0.000010 41 H -0.003545 0.000821 0.000848 -0.017033 0.667617 0.000434 42 H -0.000039 0.000016 -0.000001 -0.000010 0.000434 0.738719 43 H 0.000391 0.000079 -0.000004 0.000009 -0.000322 -0.065945 43 1 S -0.022160 2 F -0.000098 3 F 0.003543 4 O 0.002887 5 H -0.004660 6 N -0.001531 7 N 0.007669 8 N -0.055602 9 N -0.003103 10 N 0.000000 11 C -0.008168 12 C 0.002074 13 C 0.527625 14 C 0.011553 15 C 0.034495 16 C -0.018586 17 C 0.002319 18 C -0.004831 19 C -0.000447 20 C -0.049485 21 C -0.031875 22 C -0.056867 23 C 0.028003 24 C -0.013245 25 C 0.001157 26 C 0.003183 27 C 0.000598 28 C -0.000023 29 C -0.000482 30 C -0.004147 31 C 0.000004 32 H 0.000902 33 H -0.010597 34 H -0.005849 35 H 0.000019 36 H 0.003658 37 H 0.000391 38 H 0.000079 39 H -0.000004 40 H 0.000009 41 H -0.000322 42 H -0.065945 43 H 0.629947 Mulliken charges: 1 1 S -0.523199 2 F -0.342181 3 F -0.319715 4 O -0.472124 5 H 0.318179 6 N -0.475523 7 N -0.354544 8 N 0.189458 9 N -0.219444 10 N -0.288700 11 C 0.300831 12 C 0.340818 13 C -0.249878 14 C 1.180711 15 C 1.166685 16 C -0.141284 17 C -0.249072 18 C 0.328166 19 C -0.825580 20 C -0.438288 21 C -0.352898 22 C 0.668385 23 C 0.840248 24 C -0.409601 25 C 0.653395 26 C -0.363412 27 C -0.379129 28 C 0.891779 29 C -0.300262 30 C -0.051128 31 C -0.682413 32 H 0.020196 33 H 0.023770 34 H 0.018826 35 H 0.051364 36 H 0.064543 37 H 0.058563 38 H -0.011365 39 H 0.078752 40 H 0.078498 41 H 0.000760 42 H 0.077901 43 H 0.097909 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.523199 2 F -0.342181 3 F -0.319715 4 O -0.153944 6 N -0.475523 7 N -0.354544 8 N 0.189458 9 N -0.219444 10 N -0.288700 11 C 0.321028 12 C 0.364588 13 C -0.074068 14 C 1.180711 15 C 1.166685 16 C -0.122458 17 C -0.249072 18 C 0.379530 19 C -0.825580 20 C -0.438288 21 C -0.288355 22 C 0.668385 23 C 0.898811 24 C -0.409601 25 C 0.653395 26 C -0.374776 27 C -0.300377 28 C 0.891779 29 C -0.221764 30 C -0.050367 31 C -0.682413 Electronic spatial extent (au): = 102095.6421 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0605 Y= -13.7073 Z= 11.7574 Tot= 18.0901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -186.9071 YY= -394.9212 ZZ= -128.6548 XY= -10.1752 XZ= 51.4840 YZ= -18.9985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 49.9206 YY= -158.0935 ZZ= 108.1729 XY= -10.1752 XZ= 51.4840 YZ= -18.9985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1184.2928 YYY= -6764.7970 ZZZ= -4782.6188 XYY= -622.9122 XXY= -1443.5780 XXZ= -1149.0428 XZZ= 193.7857 YZZ= -2080.0602 YYZ= -2121.6114 XYZ= 255.9928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8138.6831 YYYY= -95271.5478 ZZZZ= -110042.8058 XXXY= -8585.4028 XXXZ= -5473.1665 YYYX= -11808.7134 YYYZ= -40755.9699 ZZZX= 226.5451 ZZZY= -50592.0840 XXYY= -12974.4286 XXZZ= -12461.3708 YYZZ= -35476.7290 XXYZ= -9107.9801 YYXZ= -840.3546 ZZXY= 731.6623 N-N= 2.787723556068D+03 E-N=-9.687323000556D+03 KE= 1.748972100266D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\29-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=acetonitrile)\\isavuconazole_2113413_B3L YP_acetonitrile_UV\\0,1\S,0,2.17676,5.334063,7.729683\F,0,-0.350323,7. 448745,1.367397\F,0,2.902203,10.173493,4.80871\O,0,2.670796,5.922635,5 .014255\H,0,1.722572,5.726687,4.969649\N,0,5.256488,6.050198,1.667473\ N,0,4.960322,8.130482,2.528252\N,0,4.756829,7.180555,3.485585\N,0,1.85 3545,7.720812,8.754272\N,0,-0.051105,9.151796,15.999384\C,0,5.255935,7 .399875,1.46423\C,0,4.935177,5.952724,2.948791\C,0,4.377068,7.547815,4 .835731\C,0,2.858306,7.325562,5.114088\C,0,1.977288,8.11106,4.077782\C ,0,1.169443,7.414333,3.168784\C,0,0.428487,8.13687,2.240882\C,0,0.4215 91,9.535035,2.219784\C,0,1.247559,10.223368,3.098561\C,0,2.010477,9.50 6285,3.984024\C,0,2.502487,7.840449,6.461953\C,0,2.16985,7.117815,7.59 2191\C,0,1.760436,5.492678,9.363479\C,0,1.630361,6.842807,9.74473\C,0, 1.271622,7.317412,11.095037\C,0,1.088958,6.424427,12.164634\C,0,0.7488 96,6.891408,13.427666\C,0,0.585922,8.270469,13.641383\C,0,0.768089,9.1 72728,12.578697\C,0,1.107633,8.695568,11.320528\C,0,0.234524,8.756571, 14.942591\H,0,5.485328,7.855472,0.510576\H,0,4.821742,5.044113,3.52091 4\H,0,1.137637,6.332813,3.13277\H,0,-0.268061,10.037122,1.54192\H,0,2. 501823,8.917386,6.586232\H,0,1.622097,4.61407,9.977564\H,0,1.213808,5. 357021,12.023966\H,0,0.610486,6.195832,14.247393\H,0,0.642667,10.23676 ,12.744353\H,0,1.248546,9.386035,10.497895\H,0,4.628839,8.596373,4.972 881\H,0,4.941892,6.938276,5.544327\\Version=ES64L-G16RevA.03\HF=-1755. 1771727\RMSD=4.082e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 15 hours 27 minutes 18.8 seconds. Elapsed time: 0 days 3 hours 52 minutes 4.8 seconds. File lengths (MBytes): RWF= 4593 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 12:00:18 2023.