Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_opt_acetonitrile_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-19357.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 19359. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 1-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tonitrile) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=2,74=-5/1,2,8,3; 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_GALJUC_2113413_opt_acetonitrile_UV ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97709 7.98218 6.70976 F -1.99011 10.82461 2.78543 F 2.38842 9.33643 -0.08339 O 1.1047 8.42704 4.47076 N 1.12083 11.24755 5.07531 N 2.16562 10.97335 5.90475 N 2.66051 12.73231 4.5573 N -0.49053 7.36951 6.50544 N 3.75681 4.16163 12.0077 C 3.05671 11.88866 5.55273 C 1.43873 12.29544 4.28454 C -0.09505 10.44979 5.10989 C -0.04161 9.19979 4.17331 C -1.34642 8.33977 4.38065 C -1.37185 7.10713 3.45281 C -1.47121 7.89064 5.81787 C -2.19031 7.27096 8.0722 C -0.87022 7.01731 7.79149 C 2.97372 4.64686 11.2957 C 0.11782 6.41445 8.70366 C -0.12803 6.32126 10.08575 C 0.80103 5.74098 10.93777 C 2.01033 5.24333 10.4203 C 2.27107 5.33692 9.04264 C 1.33224 5.91661 8.19905 C 0.08075 9.64662 2.7131 C 1.19424 9.28217 1.9475 C 1.29861 9.70565 0.62866 C 0.33075 10.49036 0.01543 C -0.78468 10.86152 0.76555 C -0.88643 10.43811 2.08354 H 4.0225 11.95387 6.03532 H 0.76107 12.7029 3.54815 H 0.92848 7.98256 5.32455 H -2.20446 8.97359 4.14522 H -2.74088 7.06663 8.97834 H -1.0457 6.7189 10.5049 H 0.60099 5.67754 12.00153 H 3.20267 4.95358 8.64123 H 1.53211 5.98023 7.13624 H 1.97083 8.67022 2.38626 H 0.44808 10.8002 -1.01644 H -1.57378 11.47251 0.34244 H -0.93513 11.09003 4.83924 H -0.22319 10.12611 6.14293 H -0.49292 6.48228 3.62578 H -2.26728 6.50984 3.64279 H -1.38211 7.41307 2.40427 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977090 7.982180 6.709759 2 9 0 -1.990112 10.824608 2.785430 3 9 0 2.388416 9.336428 -0.083392 4 8 0 1.104698 8.427042 4.470755 5 7 0 1.120832 11.247547 5.075313 6 7 0 2.165622 10.973348 5.904749 7 7 0 2.660511 12.732313 4.557304 8 7 0 -0.490533 7.369509 6.505443 9 7 0 3.756810 4.161630 12.007697 10 6 0 3.056709 11.888660 5.552732 11 6 0 1.438729 12.295444 4.284537 12 6 0 -0.095049 10.449786 5.109888 13 6 0 -0.041607 9.199787 4.173312 14 6 0 -1.346422 8.339770 4.380653 15 6 0 -1.371851 7.107131 3.452811 16 6 0 -1.471208 7.890639 5.817868 17 6 0 -2.190308 7.270963 8.072201 18 6 0 -0.870222 7.017310 7.791488 19 6 0 2.973716 4.646862 11.295703 20 6 0 0.117823 6.414450 8.703663 21 6 0 -0.128034 6.321259 10.085747 22 6 0 0.801033 5.740983 10.937767 23 6 0 2.010334 5.243329 10.420303 24 6 0 2.271074 5.336915 9.042643 25 6 0 1.332243 5.916612 8.199046 26 6 0 0.080750 9.646615 2.713099 27 6 0 1.194244 9.282173 1.947503 28 6 0 1.298614 9.705648 0.628664 29 6 0 0.330746 10.490359 0.015434 30 6 0 -0.784676 10.861523 0.765545 31 6 0 -0.886426 10.438114 2.083538 32 1 0 4.022498 11.953874 6.035316 33 1 0 0.761072 12.702901 3.548151 34 1 0 0.928476 7.982555 5.324552 35 1 0 -2.204465 8.973595 4.145224 36 1 0 -2.740875 7.066634 8.978340 37 1 0 -1.045702 6.718899 10.504900 38 1 0 0.600987 5.677536 12.001525 39 1 0 3.202669 4.953581 8.641232 40 1 0 1.532112 5.980229 7.136244 41 1 0 1.970828 8.670224 2.386257 42 1 0 0.448078 10.800203 -1.016440 43 1 0 -1.573782 11.472514 0.342442 44 1 0 -0.935134 11.090029 4.839241 45 1 0 -0.223192 10.126112 6.142928 46 1 0 -0.492915 6.482275 3.625780 47 1 0 -2.267277 6.509840 3.642790 48 1 0 -1.382108 7.413070 2.404274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945087 0.000000 3 F 8.761823 5.442088 0.000000 4 O 4.676755 4.262217 4.818212 0.000000 5 N 5.488807 3.885925 5.645474 2.884614 0.000000 6 N 6.003550 5.198307 6.211842 3.108950 1.361887 7 N 7.679803 5.329838 5.756920 4.578581 2.200790 8 N 2.569061 5.293859 7.454520 2.793402 4.436321 9 N 9.381373 12.746474 13.222915 9.057203 10.257512 10 C 7.280524 5.853253 6.223054 4.118716 2.094415 11 C 6.632149 4.020899 5.360642 3.887260 1.350731 12 C 4.117624 3.022393 5.863218 2.437084 1.454642 13 C 4.066103 2.891873 4.903388 1.414080 2.521545 14 C 2.865604 3.022167 5.905086 2.454328 3.876217 15 C 3.734998 3.827176 5.622642 2.985242 5.097943 16 C 1.752578 4.251249 7.198046 2.955966 4.305681 17 C 1.726587 6.373258 9.578338 5.016373 5.979817 18 C 2.557343 6.388293 8.832370 4.112775 5.407107 19 C 8.219934 11.628795 12.321461 8.022649 9.257185 20 C 4.001489 7.675830 9.534458 4.789777 6.126155 21 C 4.719436 8.777364 10.901154 6.122261 7.136696 22 C 6.096985 10.004715 11.700981 7.009235 8.049403 23 C 6.792926 10.268667 11.279362 6.808328 8.087692 24 C 6.323211 9.350144 9.964657 5.640166 7.210987 25 C 5.005487 8.027061 9.022717 4.500465 6.182335 26 C 5.300379 2.383562 3.638942 2.371747 3.037237 27 C 6.462901 3.636118 2.356592 2.665721 3.694764 28 C 7.630970 4.088940 1.353150 4.053899 4.709750 29 C 7.876975 3.629185 2.361213 4.970530 5.176866 30 C 6.959237 2.352525 3.621481 4.819234 4.728010 31 C 5.639540 1.363874 4.078466 3.702403 3.692558 32 H 8.076104 6.927372 6.852725 4.837350 3.136904 33 H 6.801090 3.417417 5.212436 4.387738 2.140025 34 H 4.143941 4.800267 5.762834 0.978566 3.280136 35 H 2.855992 2.306780 6.253591 3.369755 4.134431 36 H 2.457739 7.282729 10.657231 6.079265 6.901191 37 H 4.441760 8.794258 11.434883 6.629697 7.394791 38 H 6.790936 10.869340 12.752553 8.032808 8.903240 39 H 7.147896 9.783882 9.797521 5.818874 7.527538 40 H 4.952030 7.402949 8.007526 3.643406 5.671087 41 H 6.606661 4.526561 2.591790 2.270342 3.820485 42 H 8.908826 4.516590 2.603484 6.014346 6.145093 43 H 7.395568 2.561504 4.521417 5.787238 5.450837 44 H 4.162589 2.324127 6.193014 3.374640 2.075461 45 H 3.535774 3.857810 6.797879 2.728790 2.050322 46 H 4.234592 4.669437 5.496018 2.654895 5.235756 47 H 3.475330 4.407846 6.599205 3.966284 5.998106 48 H 4.626560 3.486193 4.909648 3.388611 5.301167 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517040 6.517974 0.000000 9 N 9.283176 11.409068 7.655404 0.000000 10 C 1.325046 1.363672 5.823514 10.092755 0.000000 11 C 2.213910 1.325899 5.737535 11.453368 2.095627 12 C 2.452867 3.620551 3.404716 10.097400 3.492857 13 C 3.318923 4.464038 2.998381 10.059254 4.328094 14 C 4.646833 5.948206 2.487707 10.083235 5.775461 15 C 5.785616 7.008746 3.188123 10.400251 6.847250 16 C 4.768351 6.488600 1.306162 8.919174 6.046197 17 C 6.113888 8.106250 2.313801 7.779736 7.429807 18 C 5.331639 7.455688 1.386405 6.880462 6.645515 19 C 8.351037 10.529893 6.508488 1.164312 9.242956 20 C 5.728084 7.973265 2.472732 5.406854 6.966519 21 C 6.662097 8.912984 3.748174 4.842510 7.854092 22 C 7.387220 9.646070 4.895481 3.517915 8.478243 23 C 7.297086 9.533224 5.108924 2.596165 8.303528 24 C 6.451889 8.658051 4.265594 3.518558 7.464721 25 C 5.615060 7.840941 2.881269 4.843997 6.755895 26 C 4.036526 4.424680 4.460207 11.401229 4.684721 27 C 4.411739 4.567764 5.222219 11.575587 4.822886 28 C 5.495074 5.142925 6.572300 12.894233 5.665941 29 C 6.187413 5.575190 7.248063 13.985889 6.328332 30 C 5.926903 5.454045 6.725110 13.852785 6.223215 31 C 4.919667 4.895266 5.396880 12.627067 5.448642 32 H 2.103917 2.155341 6.450184 9.821354 1.081614 33 H 3.243095 2.151075 6.225525 12.389176 3.154565 34 H 3.288161 5.113591 1.945229 8.201425 4.454110 35 H 5.117871 6.161636 3.328857 10.977718 6.177268 36 H 6.984489 8.990019 3.357230 7.735371 8.282434 37 H 7.040904 9.234233 4.089885 5.644656 8.251071 38 H 8.225836 10.460781 5.853299 3.501032 9.284157 39 H 6.693385 8.802333 4.902861 3.502477 7.593119 40 H 5.181617 7.315385 2.533595 5.655761 6.304083 41 H 4.209764 4.657217 4.971705 10.774473 4.643709 42 H 7.133218 6.300360 8.320419 14.988212 7.151483 43 H 6.720980 6.105849 7.482691 14.762873 6.982961 44 H 3.280794 3.962985 4.100752 11.018340 4.133000 45 H 2.545775 4.197884 2.793161 9.263421 3.769968 46 H 5.694845 7.062210 3.013246 9.679984 6.748479 47 H 6.685055 7.989906 3.477159 10.572388 7.805409 48 H 6.124973 7.019448 4.197188 11.366885 7.046048 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433199 1.562859 0.000000 14 C 4.838766 2.559274 1.576440 0.000000 15 C 5.959003 3.943282 2.582224 1.543028 0.000000 16 C 5.497376 2.990699 2.542084 1.510919 2.493442 17 C 7.263726 4.823932 4.851661 3.934720 4.694196 18 C 6.744528 4.424225 4.305927 3.689100 4.368503 19 C 10.488729 9.019731 8.974951 8.950926 9.297733 20 C 7.473925 5.407816 5.320489 4.953714 5.501853 21 C 8.473469 6.465678 6.576495 6.173083 6.794153 22 C 9.361254 7.545857 7.644032 7.372991 7.912797 23 C 9.365185 7.729188 7.673912 7.571864 7.966108 24 C 8.470744 6.870702 6.631791 6.620994 6.902955 25 C 7.484933 5.668309 5.373382 5.256146 5.590725 26 C 3.365980 2.533888 1.531943 2.554486 3.017649 27 C 3.821165 3.609193 2.547222 3.641885 3.685323 28 C 4.482419 4.751569 3.823168 4.789495 4.675412 29 C 4.765627 5.112378 4.369459 5.147141 5.114746 30 C 4.402609 4.417967 3.863469 4.443400 4.654206 31 C 3.701407 3.128132 2.571834 3.145057 3.634005 32 H 3.139707 4.480278 5.250619 6.680192 7.698003 33 H 1.080511 2.872019 3.647866 4.916452 5.989248 34 H 4.465759 2.679723 1.935993 2.488716 3.092133 35 H 4.932236 2.749428 2.174835 1.092428 2.157862 36 H 8.175655 5.780228 5.909711 4.970322 5.692744 37 H 8.715685 6.627927 6.874010 6.342244 7.070294 38 H 10.200511 8.411510 8.608141 8.304070 8.889114 39 H 8.717524 7.318033 6.965479 7.093168 7.244565 40 H 6.929855 5.170175 4.649851 4.631055 4.823960 41 H 4.126599 3.853940 2.742972 3.884709 3.841133 42 H 5.596203 6.160331 5.452949 6.196981 6.076605 43 H 5.029170 5.095210 4.710458 5.115948 5.363930 44 H 2.719549 1.090369 2.194280 2.818401 4.239857 45 H 3.304784 1.090118 2.184133 2.749232 4.203617 46 H 6.161018 4.254647 2.808619 2.179127 1.092196 47 H 6.900691 4.732243 3.531413 2.177397 1.092994 48 H 5.943912 4.265971 2.849350 2.183145 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446042 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764413 6.629028 5.716153 0.000000 20 C 3.609981 2.541619 1.473681 4.242542 0.000000 21 C 4.741504 3.034679 2.509772 3.726721 1.406871 22 C 5.999789 4.415929 3.784333 2.458815 2.431369 23 C 6.349157 5.222095 4.284306 1.431853 2.810689 24 C 5.561057 4.958450 3.775825 2.458894 2.431559 25 C 4.174461 3.776072 2.495695 3.727732 1.406164 26 C 3.889938 6.286605 5.797209 10.345428 6.806991 27 C 4.901094 7.280940 6.598771 10.584964 7.418101 28 C 6.155811 8.573594 7.952173 11.924051 8.799538 29 C 6.608617 9.035027 8.600663 12.975986 9.599151 30 C 5.901139 8.261667 8.009317 12.791863 9.143559 31 C 4.558160 6.898916 6.654536 11.545704 7.811814 32 H 6.836517 8.042233 7.168857 9.064438 7.283665 33 H 5.769970 7.660524 7.279627 11.393863 8.157064 34 H 2.451590 4.216960 3.201997 7.138942 3.812414 35 H 2.123252 4.280222 4.347700 9.831761 5.720281 36 H 3.504229 1.079797 2.215941 6.624350 2.944987 37 H 4.849979 2.744617 2.735406 4.590689 2.165856 38 H 6.886903 5.076409 4.656593 2.681477 3.413559 39 H 6.200227 5.897309 4.644296 2.681923 3.413841 40 H 3.795749 4.049496 2.697423 4.599694 2.155357 41 H 4.922532 7.183519 6.326153 9.827078 6.959293 42 H 7.671831 10.100496 9.676145 13.993974 10.668847 43 H 6.543748 8.819428 8.708164 13.683683 9.917437 44 H 3.388389 5.158755 5.030608 9.923679 6.156583 45 H 2.580804 3.967810 3.577855 8.172729 4.522178 46 H 2.783127 4.824296 4.216841 8.614754 5.114929 47 H 2.696534 4.494988 4.406925 9.460749 5.595555 48 H 3.447990 5.727022 5.425931 10.280205 6.552048 21 22 23 24 25 21 C 0.000000 22 C 1.387741 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795124 2.432239 1.405237 0.000000 25 C 2.419874 2.795286 2.418078 1.388923 0.000000 26 C 8.090582 9.133342 9.083679 7.964557 6.750909 27 C 8.760505 9.670547 9.421603 8.189361 7.101256 28 C 10.145237 11.056390 10.784017 9.530296 8.465731 29 C 10.908853 11.919526 11.773429 10.574184 9.428344 30 C 10.388038 11.498196 11.514796 10.410055 9.175534 31 C 9.031002 10.164051 10.241028 9.188100 7.922494 32 H 8.084507 8.544699 8.264885 7.476339 6.954691 33 H 9.179108 10.152651 10.219214 9.312749 8.246865 34 H 5.152193 6.045583 5.885614 4.756699 3.562845 35 H 6.829075 8.100706 8.429474 7.565752 6.187643 36 H 2.934088 4.259321 5.289394 5.302424 4.303503 37 H 1.084399 2.134039 3.394675 3.879314 3.408115 38 H 2.148501 1.084262 2.162188 3.414703 3.879528 39 H 3.879530 3.414957 2.161183 1.084410 2.149756 40 H 3.401758 3.878568 3.399524 2.143426 1.083302 41 H 8.318955 9.114669 8.734476 7.450407 6.463643 42 H 11.985466 12.985505 12.810878 11.591203 10.466919 43 H 11.115647 12.278074 12.377880 11.319098 10.051828 44 H 7.135713 8.295697 8.602787 7.813237 6.572179 45 H 5.480126 6.577908 6.864849 6.129120 4.936283 46 H 6.472267 7.462504 7.346209 6.188206 4.956404 47 H 6.791437 7.951249 8.113981 7.150580 5.836774 48 H 7.859375 8.965628 8.970683 7.856469 6.571641 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414860 1.389086 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794190 2.386395 1.394488 0.000000 31 C 1.399374 2.384092 2.725356 2.400269 1.388068 32 H 5.647827 5.643334 6.458014 7.211788 7.216137 33 H 3.240530 3.801459 4.218516 4.190538 3.677350 34 H 3.210517 3.628236 5.015717 5.901957 5.657552 35 H 2.779594 4.059116 5.017336 5.077700 4.123385 36 H 7.339694 8.356222 9.643597 10.074246 9.256236 37 H 8.399558 9.209602 10.580951 11.231537 10.586997 38 H 10.114301 10.697136 12.085294 12.919082 12.451547 39 H 8.180080 8.220492 9.508355 10.644634 10.622106 40 H 5.925627 6.159547 7.502124 8.514135 8.353463 41 H 2.152338 1.081697 2.147815 3.409335 3.875732 42 H 3.921117 3.412644 2.151239 1.083759 2.167698 43 H 3.419269 3.877600 3.384435 2.167669 1.083981 44 H 2.763321 4.020540 4.963376 5.023064 4.082873 45 H 3.476496 4.508098 5.735834 6.163254 5.456404 46 H 3.342922 3.674581 4.752096 5.456900 5.238691 47 H 4.027023 4.747837 5.658067 5.979295 5.423448 48 H 2.687759 3.215552 3.949047 4.255600 3.864477 31 32 33 34 35 31 C 0.000000 32 H 6.481637 0.000000 33 H 3.160475 4.169404 0.000000 34 H 4.452843 5.084244 5.046315 0.000000 35 H 2.851770 7.157484 4.801940 3.491174 0.000000 36 H 7.895831 8.848148 8.574269 5.258632 5.223337 37 H 9.207457 8.548029 9.352490 5.685966 6.846303 38 H 11.101440 9.311005 10.992766 7.071233 8.969729 39 H 9.476505 7.514454 9.589204 5.034581 8.100105 40 H 7.159043 6.564945 7.659193 2.766932 5.645215 41 H 3.373570 5.320464 4.367607 3.192642 4.540823 42 H 3.394388 7.989662 4.955171 6.955437 6.084016 43 H 2.138658 7.997429 4.152345 6.577426 4.593855 44 H 2.832184 5.172518 2.673085 3.655812 2.563621 45 H 4.125030 4.623654 3.787015 2.567278 3.040487 46 H 4.264038 7.492210 6.346235 2.675261 3.066904 47 H 4.446274 8.655805 6.894480 3.900006 2.515248 48 H 3.082120 7.938081 5.820995 3.767112 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.307578 0.000000 38 H 4.715642 2.456808 0.000000 39 H 6.316989 4.963694 4.310966 0.000000 40 H 4.778285 4.305648 4.962819 2.471792 0.000000 41 H 8.259976 8.878034 10.162973 7.379402 5.476397 42 H 11.135735 12.313801 13.990444 11.620731 9.532761 43 H 9.764867 11.231709 13.200212 11.583647 9.271867 44 H 6.048186 7.156724 9.107857 8.320610 6.121567 45 H 4.872237 5.595750 7.402179 6.688283 4.610435 46 H 5.834783 6.905350 8.485124 6.414749 4.083643 47 H 5.385388 6.973127 8.876267 7.571438 5.188455 48 H 6.721950 8.137271 9.952486 8.122125 5.739099 41 42 43 44 45 41 H 0.000000 42 H 4.293475 0.000000 43 H 4.959261 2.527149 0.000000 44 H 4.507461 6.023809 4.558000 0.000000 45 H 4.587582 7.222295 6.105942 1.770762 0.000000 46 H 3.520450 6.409382 6.070508 4.785336 4.436928 47 H 4.920129 6.891211 6.000114 4.917747 4.848340 48 H 3.580913 5.150100 4.557080 4.432705 4.762480 46 47 48 46 H 0.000000 47 H 1.774658 0.000000 48 H 1.774576 1.770105 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268770 0.0712134 0.0648097 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0268564702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (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= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.32D-07 NBFU= 1059 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 5.72D-15 for 3667 731. Error on total polarization charges = 0.02278 SCF Done: E(RB3LYP) = -1795.87134184 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0036 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 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11628678D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 5.72D-15 for 3667 731. 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 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 11 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 138 NMult 132 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7716 1.1130 -1.5691 6.8393 0.6769 2 -0.3700 0.2170 -0.2714 0.2576 0.0283 3 -0.0956 -0.2643 0.7387 0.6247 0.0689 4 -0.0491 -0.3618 0.5808 0.4707 0.0549 5 0.2394 -0.2466 0.4116 0.2875 0.0340 6 0.1623 -0.3065 0.7137 0.6297 0.0772 7 0.1472 -0.0716 -0.0149 0.0270 0.0033 8 -0.1699 0.1812 -0.1124 0.0743 0.0093 9 -0.3763 0.2522 -0.1387 0.2245 0.0283 10 0.1042 -0.1526 -0.0763 0.0400 0.0051 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2631 -0.1648 0.2326 0.1505 0.6756 2 0.0611 -0.0356 0.0448 0.0070 0.0283 3 0.0163 0.0437 -0.1221 0.0171 0.0689 4 0.0094 0.0636 -0.1025 0.0146 0.0558 5 -0.0424 0.0438 -0.0733 0.0091 0.0341 6 -0.0303 0.0565 -0.1322 0.0216 0.0782 7 -0.0268 0.0129 0.0032 0.0009 0.0032 8 0.0318 -0.0344 0.0215 0.0027 0.0095 9 0.0710 -0.0481 0.0261 0.0080 0.0283 10 -0.0203 0.0287 0.0152 0.0015 0.0051 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5041 4.3072 -3.1061 2 1.0450 0.8601 -0.7904 3 -2.3982 -0.4471 -0.4300 4 -2.5073 -0.6863 -0.4088 5 -1.6004 -0.8257 0.4844 6 -2.4759 -0.2339 0.5688 7 -0.1949 -0.8748 0.1731 8 0.6811 0.4361 -0.5385 9 1.3322 1.4132 -0.5893 10 -0.2710 -0.9065 0.0518 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0600 -4.0517 7.6112 2.9280 4.7609 0.0849 2 0.0147 -0.8650 1.4750 0.6866 1.1040 -0.0477 3 -0.2807 1.3054 -3.0051 0.3931 0.1281 -1.1677 4 -0.6864 1.9036 -1.3063 0.4847 0.0411 -0.9897 5 -0.1483 1.1389 -2.0733 -0.3840 -0.8429 -0.2918 6 -0.0422 1.8136 -2.1621 -0.5269 -0.3349 -1.8141 7 -0.1736 0.0747 -1.0783 0.0277 -0.7941 0.9514 8 0.1409 -1.1717 -0.0521 0.4255 0.2308 0.1799 9 0.2851 -1.1934 0.5762 0.7752 1.2686 -0.4179 10 0.0133 0.7216 -0.0158 -0.0067 -0.6026 0.8749 <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 79.4481 159.4267 -163.7625 25.0375 89.70 2 8.6484 -11.1968 -6.6638 -3.0707 90.94 3 -44.1747 90.2592 -72.8562 -8.9239 91.11 4 -109.2258 118.4808 -111.8366 -34.1939 94.57 5 -13.1551 33.1256 -34.8893 -4.9729 91.21 6 0.3546 -28.5606 -23.2854 -17.1638 92.05 7 -0.7580 -37.9156 17.5515 -7.0407 101.65 8 -17.9074 12.6139 -13.1889 -6.1608 95.61 9 -3.9504 54.9387 -8.8681 14.0401 86.45 10 -14.8131 -20.9737 -36.9293 -24.2387 122.92 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 6895.6114 -3390.1215 -3446.4826 19.6691 2 273.3986 -131.9741 -151.6727 -3.4161 3 -162.0672 -83.5617 224.6278 -7.0004 4 -87.1014 -175.5723 167.9236 -31.5834 5 270.9732 -143.9828 -140.9760 -4.6619 6 284.1567 -50.6939 -287.0579 -17.8650 7 20.2864 -44.3035 1.8265 -7.3969 8 81.8331 -55.8828 -42.7972 -5.6156 9 354.5312 -252.0810 -57.7888 14.8871 10 19.9753 -97.8386 2.7938 -25.0232 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4661 -0.1834 -0.3649 1.0144 0.6763 2 -0.0226 -0.0077 -0.0122 0.0425 0.0283 3 -0.0016 -0.0116 -0.0902 0.1033 0.0689 4 -0.0005 -0.0230 -0.0595 0.0830 0.0553 5 -0.0102 -0.0108 -0.0302 0.0511 0.0341 6 -0.0049 -0.0173 -0.0943 0.1166 0.0777 7 -0.0039 -0.0009 0.0000 0.0049 0.0033 8 -0.0054 -0.0062 -0.0024 0.0141 0.0094 9 -0.0267 -0.0121 -0.0036 0.0425 0.0283 10 -0.0021 -0.0044 -0.0012 0.0076 0.0051 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0399 eV 306.90 nm f=0.6769 =0.000 113 -> 114 0.69860 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72287867 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 4.4826 eV 276.59 nm f=0.0283 =0.000 112 -> 114 0.68259 113 -> 115 0.11152 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4987 eV 275.60 nm f=0.0689 =0.000 109 -> 114 0.36167 112 -> 114 -0.15992 113 -> 115 0.52374 113 -> 116 -0.14890 113 -> 117 0.18410 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7599 eV 260.48 nm f=0.0549 =0.000 109 -> 114 -0.39158 113 -> 115 0.42505 113 -> 116 0.13190 113 -> 117 -0.33073 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8310 eV 256.64 nm f=0.0340 =0.000 111 -> 114 0.69693 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0057 eV 247.68 nm f=0.0772 =0.000 110 -> 114 0.38045 110 -> 118 0.16675 112 -> 115 -0.30623 112 -> 116 -0.28697 113 -> 116 0.30720 113 -> 117 0.11467 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0276 eV 246.61 nm f=0.0033 =0.000 107 -> 114 0.13174 110 -> 114 0.54616 110 -> 118 -0.12848 112 -> 115 0.16492 112 -> 116 0.23332 113 -> 116 -0.24312 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.0967 eV 243.27 nm f=0.0093 =0.000 110 -> 118 -0.10676 112 -> 115 0.37623 112 -> 116 0.18496 113 -> 116 0.52648 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1392 eV 241.25 nm f=0.0283 =0.000 103 -> 114 -0.12070 106 -> 114 -0.26622 107 -> 114 0.52839 107 -> 115 0.11441 109 -> 114 0.14966 110 -> 114 -0.18709 113 -> 117 -0.16279 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2115 eV 237.90 nm f=0.0051 =0.000 108 -> 114 0.14802 109 -> 114 -0.10605 110 -> 118 -0.13911 111 -> 115 0.12860 112 -> 115 -0.38251 112 -> 116 0.40856 112 -> 117 0.14122 113 -> 117 0.20149 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90339 -24.70949 -24.70381 -19.13377 -14.41263 Alpha occ. eigenvalues -- -14.35009 -14.33904 -14.32974 -14.31961 -10.27632 Alpha occ. eigenvalues -- -10.27311 -10.27070 -10.26173 -10.24830 -10.23478 Alpha occ. eigenvalues -- -10.23179 -10.23113 -10.23011 -10.22838 -10.22073 Alpha occ. eigenvalues -- -10.21759 -10.21399 -10.21288 -10.20704 -10.20668 Alpha occ. eigenvalues -- -10.20186 -10.20020 -10.19957 -10.19752 -10.19707 Alpha occ. eigenvalues -- -10.17230 -7.98842 -5.95114 -5.94755 -5.94491 Alpha occ. eigenvalues -- -1.24547 -1.24147 -1.09121 -1.04871 -0.98981 Alpha occ. eigenvalues -- -0.92764 -0.91856 -0.89029 -0.88970 -0.85748 Alpha occ. eigenvalues -- -0.83493 -0.82013 -0.81104 -0.78815 -0.77667 Alpha occ. eigenvalues -- -0.76983 -0.75257 -0.74118 -0.68615 -0.67198 Alpha occ. eigenvalues -- -0.65596 -0.64721 -0.63923 -0.63867 -0.61970 Alpha occ. eigenvalues -- -0.60850 -0.60210 -0.57377 -0.57210 -0.55874 Alpha occ. eigenvalues -- -0.55264 -0.54867 -0.53406 -0.52887 -0.51014 Alpha occ. eigenvalues -- -0.50217 -0.49405 -0.49180 -0.48426 -0.48234 Alpha occ. eigenvalues -- -0.47390 -0.47065 -0.46173 -0.45638 -0.45411 Alpha occ. eigenvalues -- -0.44769 -0.44506 -0.44370 -0.43985 -0.43532 Alpha occ. eigenvalues -- -0.42918 -0.41903 -0.41499 -0.41395 -0.40275 Alpha occ. eigenvalues -- -0.39625 -0.39178 -0.38948 -0.38376 -0.37988 Alpha occ. eigenvalues -- -0.37508 -0.37232 -0.36551 -0.36377 -0.35452 Alpha occ. eigenvalues -- -0.35081 -0.34896 -0.31454 -0.30999 -0.30402 Alpha occ. eigenvalues -- -0.30022 -0.29889 -0.29686 -0.28353 -0.27979 Alpha occ. eigenvalues -- -0.27466 -0.25922 -0.24367 Alpha virt. eigenvalues -- -0.08174 -0.05184 -0.04207 -0.03435 -0.02421 Alpha virt. eigenvalues -- -0.01803 -0.01412 -0.00898 -0.00078 0.00361 Alpha virt. eigenvalues -- 0.00676 0.00753 0.00916 0.00920 0.01357 Alpha virt. eigenvalues -- 0.02085 0.02182 0.02346 0.02542 0.02708 Alpha virt. eigenvalues -- 0.02954 0.03419 0.04012 0.04193 0.04460 Alpha virt. eigenvalues -- 0.04973 0.05110 0.05359 0.05467 0.06059 Alpha virt. eigenvalues -- 0.06157 0.06320 0.06889 0.07065 0.07227 Alpha virt. eigenvalues -- 0.07628 0.07857 0.08092 0.08267 0.08717 Alpha virt. eigenvalues -- 0.08986 0.09159 0.09686 0.09800 0.09929 Alpha virt. eigenvalues -- 0.10202 0.10334 0.10495 0.10698 0.10882 Alpha virt. eigenvalues -- 0.11080 0.11467 0.11607 0.11799 0.12031 Alpha virt. eigenvalues -- 0.12058 0.12347 0.12421 0.12550 0.12727 Alpha virt. eigenvalues -- 0.12803 0.13101 0.13156 0.13249 0.13478 Alpha virt. eigenvalues -- 0.13792 0.13969 0.14165 0.14331 0.14652 Alpha virt. eigenvalues -- 0.14815 0.14930 0.15230 0.15365 0.15557 Alpha virt. eigenvalues -- 0.15782 0.15978 0.16028 0.16369 0.16690 Alpha virt. eigenvalues -- 0.16962 0.17032 0.17124 0.17447 0.17770 Alpha virt. eigenvalues -- 0.17931 0.18229 0.18423 0.18509 0.18725 Alpha virt. eigenvalues -- 0.18808 0.19149 0.19508 0.19565 0.19955 Alpha virt. eigenvalues -- 0.20297 0.20375 0.20489 0.20825 0.20938 Alpha virt. eigenvalues -- 0.21514 0.21582 0.22016 0.22152 0.22252 Alpha virt. eigenvalues -- 0.22650 0.22687 0.22935 0.23223 0.23351 Alpha virt. eigenvalues -- 0.23778 0.24048 0.24144 0.24358 0.24523 Alpha virt. eigenvalues -- 0.24568 0.24807 0.25058 0.25108 0.25689 Alpha virt. eigenvalues -- 0.25795 0.25833 0.25921 0.26268 0.26367 Alpha virt. eigenvalues -- 0.26681 0.26795 0.27090 0.27138 0.27316 Alpha virt. eigenvalues -- 0.27576 0.27662 0.27890 0.28265 0.28348 Alpha virt. eigenvalues -- 0.28587 0.28957 0.29022 0.29154 0.29514 Alpha virt. eigenvalues -- 0.29832 0.29998 0.30158 0.30644 0.30785 Alpha virt. eigenvalues -- 0.30946 0.31251 0.31342 0.31678 0.32096 Alpha virt. eigenvalues -- 0.32422 0.32845 0.33108 0.33134 0.33312 Alpha virt. eigenvalues -- 0.33480 0.33919 0.34127 0.34509 0.34670 Alpha virt. eigenvalues -- 0.35163 0.35222 0.35694 0.35800 0.36191 Alpha virt. eigenvalues -- 0.36729 0.37324 0.37395 0.37839 0.37997 Alpha virt. eigenvalues -- 0.38291 0.38441 0.38896 0.39241 0.39668 Alpha virt. eigenvalues -- 0.39759 0.40034 0.40480 0.40769 0.40867 Alpha virt. eigenvalues -- 0.41007 0.41162 0.41583 0.41962 0.42253 Alpha virt. eigenvalues -- 0.42864 0.43035 0.43294 0.43646 0.44131 Alpha virt. eigenvalues -- 0.44377 0.44515 0.44795 0.45296 0.45625 Alpha virt. eigenvalues -- 0.45861 0.46144 0.46503 0.46608 0.47058 Alpha virt. eigenvalues -- 0.47275 0.47430 0.47855 0.48290 0.48475 Alpha virt. eigenvalues -- 0.48976 0.49034 0.49345 0.49911 0.50476 Alpha virt. eigenvalues -- 0.50643 0.50881 0.50975 0.51133 0.51844 Alpha virt. eigenvalues -- 0.52451 0.52803 0.52996 0.53530 0.54085 Alpha virt. eigenvalues -- 0.54435 0.54690 0.54941 0.55345 0.55598 Alpha virt. eigenvalues -- 0.55722 0.55923 0.56914 0.57017 0.57301 Alpha virt. eigenvalues -- 0.57590 0.58540 0.58626 0.58771 0.59131 Alpha virt. eigenvalues -- 0.59350 0.59696 0.59867 0.60399 0.60822 Alpha virt. eigenvalues -- 0.61123 0.61322 0.61727 0.62127 0.62508 Alpha virt. eigenvalues -- 0.62788 0.62954 0.63576 0.63938 0.63982 Alpha virt. eigenvalues -- 0.64336 0.64801 0.65086 0.65392 0.65800 Alpha virt. eigenvalues -- 0.66107 0.66221 0.66551 0.66799 0.67146 Alpha virt. eigenvalues -- 0.67470 0.67937 0.68226 0.68453 0.68727 Alpha virt. eigenvalues -- 0.68903 0.69596 0.69813 0.70125 0.70826 Alpha virt. eigenvalues -- 0.71059 0.71722 0.71834 0.72285 0.72806 Alpha virt. eigenvalues -- 0.72976 0.73109 0.73216 0.73591 0.73819 Alpha virt. eigenvalues -- 0.74156 0.74294 0.74765 0.75186 0.75672 Alpha virt. eigenvalues -- 0.75875 0.76101 0.76580 0.76948 0.77178 Alpha virt. eigenvalues -- 0.77308 0.77570 0.77888 0.78322 0.78530 Alpha virt. eigenvalues -- 0.78829 0.79237 0.79783 0.80308 0.80399 Alpha virt. eigenvalues -- 0.80594 0.81243 0.81401 0.81729 0.81952 Alpha virt. eigenvalues -- 0.82381 0.82529 0.82733 0.83205 0.83382 Alpha virt. eigenvalues -- 0.84027 0.84567 0.84857 0.85104 0.85989 Alpha virt. eigenvalues -- 0.86066 0.86349 0.86840 0.86901 0.87325 Alpha virt. eigenvalues -- 0.87663 0.88014 0.88106 0.88197 0.88765 Alpha virt. eigenvalues -- 0.88965 0.89176 0.89512 0.89751 0.90214 Alpha virt. eigenvalues -- 0.90340 0.90896 0.91395 0.91829 0.92078 Alpha virt. eigenvalues -- 0.92415 0.92687 0.92863 0.93517 0.93623 Alpha virt. eigenvalues -- 0.94071 0.94368 0.94720 0.95232 0.95316 Alpha virt. eigenvalues -- 0.95764 0.96003 0.96617 0.96880 0.97216 Alpha virt. eigenvalues -- 0.97732 0.98046 0.98537 0.98954 0.99142 Alpha virt. eigenvalues -- 0.99425 0.99703 0.99888 1.00728 1.01340 Alpha virt. eigenvalues -- 1.01498 1.01806 1.02051 1.02729 1.03125 Alpha virt. eigenvalues -- 1.03280 1.03986 1.04416 1.04771 1.04972 Alpha virt. eigenvalues -- 1.05638 1.06048 1.06566 1.07059 1.07453 Alpha virt. eigenvalues -- 1.07845 1.08545 1.09048 1.09177 1.09872 Alpha virt. eigenvalues -- 1.10097 1.10617 1.10971 1.11166 1.11693 Alpha virt. eigenvalues -- 1.12466 1.13435 1.14305 1.14596 1.15321 Alpha virt. eigenvalues -- 1.15595 1.16401 1.16599 1.17325 1.17461 Alpha virt. eigenvalues -- 1.17943 1.18319 1.19190 1.19266 1.19739 Alpha virt. eigenvalues -- 1.20274 1.20538 1.21658 1.22056 1.22311 Alpha virt. eigenvalues -- 1.22706 1.23486 1.23998 1.24645 1.24908 Alpha virt. eigenvalues -- 1.25652 1.25965 1.26453 1.26800 1.27398 Alpha virt. eigenvalues -- 1.28403 1.29016 1.29293 1.30017 1.30315 Alpha virt. eigenvalues -- 1.31108 1.31742 1.32304 1.32981 1.33164 Alpha virt. eigenvalues -- 1.33673 1.34328 1.34488 1.35507 1.35904 Alpha virt. eigenvalues -- 1.36294 1.37598 1.37947 1.38577 1.38982 Alpha virt. eigenvalues -- 1.39429 1.40352 1.40794 1.41283 1.41426 Alpha virt. eigenvalues -- 1.41927 1.42775 1.42833 1.43257 1.43531 Alpha virt. eigenvalues -- 1.44281 1.44551 1.44774 1.45433 1.46519 Alpha virt. eigenvalues -- 1.46928 1.47318 1.48055 1.48556 1.49395 Alpha virt. eigenvalues -- 1.49581 1.50653 1.50882 1.51276 1.51854 Alpha virt. eigenvalues -- 1.52212 1.52511 1.53451 1.54910 1.55342 Alpha virt. eigenvalues -- 1.56200 1.56389 1.56561 1.57557 1.58173 Alpha virt. eigenvalues -- 1.59460 1.59872 1.60137 1.61057 1.62607 Alpha virt. eigenvalues -- 1.63213 1.64053 1.65952 1.66360 1.66467 Alpha virt. eigenvalues -- 1.67088 1.67624 1.68016 1.69778 1.70428 Alpha virt. eigenvalues -- 1.70542 1.71943 1.72044 1.72837 1.73198 Alpha virt. eigenvalues -- 1.75203 1.75763 1.76624 1.76655 1.78388 Alpha virt. eigenvalues -- 1.78778 1.79083 1.79401 1.80783 1.81263 Alpha virt. eigenvalues -- 1.82883 1.83499 1.84299 1.84965 1.86119 Alpha virt. eigenvalues -- 1.86379 1.87292 1.87746 1.88294 1.89092 Alpha virt. eigenvalues -- 1.89513 1.90035 1.92072 1.93285 1.94486 Alpha virt. eigenvalues -- 1.95440 1.95956 1.97177 1.98251 1.98713 Alpha virt. eigenvalues -- 1.98867 2.00231 2.01114 2.01666 2.03196 Alpha virt. eigenvalues -- 2.03485 2.04048 2.04928 2.05292 2.05966 Alpha virt. eigenvalues -- 2.06964 2.07416 2.08256 2.09018 2.09625 Alpha virt. eigenvalues -- 2.10511 2.11676 2.13109 2.14360 2.15444 Alpha virt. eigenvalues -- 2.15870 2.16949 2.17446 2.18199 2.18967 Alpha virt. eigenvalues -- 2.20332 2.22627 2.23789 2.24771 2.25788 Alpha virt. eigenvalues -- 2.26859 2.28064 2.29224 2.29429 2.30048 Alpha virt. eigenvalues -- 2.31713 2.33062 2.34383 2.35505 2.35809 Alpha virt. eigenvalues -- 2.36921 2.37892 2.38918 2.40023 2.40679 Alpha virt. eigenvalues -- 2.41935 2.43719 2.44660 2.44730 2.45802 Alpha virt. eigenvalues -- 2.46829 2.47873 2.48837 2.49895 2.51765 Alpha virt. eigenvalues -- 2.52105 2.53123 2.53326 2.54440 2.54725 Alpha virt. eigenvalues -- 2.56303 2.57531 2.59421 2.60049 2.61209 Alpha virt. eigenvalues -- 2.62244 2.63770 2.64910 2.65617 2.66374 Alpha virt. eigenvalues -- 2.67287 2.69713 2.70571 2.72904 2.74673 Alpha virt. eigenvalues -- 2.75698 2.76730 2.79239 2.80649 2.81614 Alpha virt. eigenvalues -- 2.82919 2.83411 2.86822 2.87033 2.87477 Alpha virt. eigenvalues -- 2.87657 2.88197 2.89056 2.89886 2.90480 Alpha virt. eigenvalues -- 2.91810 2.92182 2.92554 2.94090 2.94283 Alpha virt. eigenvalues -- 2.94681 2.95053 2.95560 2.96813 2.97011 Alpha virt. eigenvalues -- 2.99181 3.00087 3.01980 3.02184 3.02693 Alpha virt. eigenvalues -- 3.05588 3.06101 3.07334 3.08182 3.09716 Alpha virt. eigenvalues -- 3.10021 3.10654 3.11973 3.12305 3.13270 Alpha virt. eigenvalues -- 3.13508 3.14652 3.15573 3.16815 3.17001 Alpha virt. eigenvalues -- 3.17063 3.18277 3.19905 3.21081 3.22468 Alpha virt. eigenvalues -- 3.23361 3.24217 3.25890 3.26187 3.27126 Alpha virt. eigenvalues -- 3.27933 3.28807 3.29144 3.30173 3.30306 Alpha virt. eigenvalues -- 3.31381 3.32068 3.32557 3.33936 3.34195 Alpha virt. eigenvalues -- 3.34970 3.35377 3.36058 3.37020 3.38520 Alpha virt. eigenvalues -- 3.38767 3.38895 3.39759 3.40333 3.40972 Alpha virt. eigenvalues -- 3.41557 3.41677 3.42245 3.43005 3.43650 Alpha virt. eigenvalues -- 3.43825 3.44426 3.45037 3.45924 3.46351 Alpha virt. eigenvalues -- 3.46941 3.47153 3.47654 3.48236 3.48732 Alpha virt. eigenvalues -- 3.49368 3.50800 3.51147 3.51594 3.52456 Alpha virt. eigenvalues -- 3.52839 3.53907 3.55145 3.55388 3.55825 Alpha virt. eigenvalues -- 3.56623 3.57073 3.57893 3.58125 3.58574 Alpha virt. eigenvalues -- 3.59535 3.59743 3.60272 3.60625 3.60874 Alpha virt. eigenvalues -- 3.62254 3.62695 3.63203 3.63753 3.64478 Alpha virt. eigenvalues -- 3.64564 3.64981 3.65504 3.66416 3.66686 Alpha virt. eigenvalues -- 3.67420 3.67850 3.68358 3.68698 3.69683 Alpha virt. eigenvalues -- 3.70460 3.70660 3.71210 3.71497 3.73268 Alpha virt. eigenvalues -- 3.73316 3.74708 3.75474 3.75908 3.76716 Alpha virt. eigenvalues -- 3.76755 3.77570 3.78159 3.78972 3.79709 Alpha virt. eigenvalues -- 3.80613 3.81474 3.82486 3.82733 3.83729 Alpha virt. eigenvalues -- 3.84583 3.85808 3.86422 3.87091 3.87572 Alpha virt. eigenvalues -- 3.88299 3.88811 3.90457 3.91046 3.91853 Alpha virt. eigenvalues -- 3.92202 3.93773 3.96306 3.96581 3.97121 Alpha virt. eigenvalues -- 3.99114 4.00204 4.00459 4.01332 4.02791 Alpha virt. eigenvalues -- 4.04118 4.04650 4.05731 4.06117 4.06658 Alpha virt. eigenvalues -- 4.06983 4.07355 4.08344 4.09616 4.10496 Alpha virt. eigenvalues -- 4.11491 4.12703 4.15031 4.15554 4.15634 Alpha virt. eigenvalues -- 4.17964 4.19267 4.19581 4.20683 4.22679 Alpha virt. eigenvalues -- 4.24240 4.24502 4.28110 4.30708 4.31388 Alpha virt. eigenvalues -- 4.35325 4.38449 4.39558 4.42738 4.48674 Alpha virt. eigenvalues -- 4.49528 4.50914 4.53390 4.55952 4.57515 Alpha virt. eigenvalues -- 4.62809 4.66994 4.67908 4.73865 4.79180 Alpha virt. eigenvalues -- 4.80129 4.80559 4.80655 4.83049 4.85389 Alpha virt. eigenvalues -- 4.87623 4.95001 4.98132 5.00751 5.01783 Alpha virt. eigenvalues -- 5.04433 5.04673 5.07156 5.08960 5.10260 Alpha virt. eigenvalues -- 5.10730 5.11772 5.14309 5.16354 5.17619 Alpha virt. eigenvalues -- 5.20196 5.21797 5.25394 5.26691 5.27507 Alpha virt. eigenvalues -- 5.30829 5.33945 5.35991 5.39905 5.45374 Alpha virt. eigenvalues -- 5.51617 5.52838 5.58589 5.61596 5.67469 Alpha virt. eigenvalues -- 5.73441 5.76929 5.93565 5.94627 6.35691 Alpha virt. eigenvalues -- 6.43636 6.50343 6.61853 6.76137 6.83025 Alpha virt. eigenvalues -- 6.99172 7.11991 7.15999 7.27698 7.51687 Alpha virt. eigenvalues -- 8.15611 8.25866 8.26508 8.27234 8.29015 Alpha virt. eigenvalues -- 8.30272 8.34880 8.35362 8.35638 8.37473 Alpha virt. eigenvalues -- 8.39989 8.41141 8.42150 8.42992 8.43472 Alpha virt. eigenvalues -- 8.46555 8.48997 8.49115 8.50047 8.51165 Alpha virt. eigenvalues -- 8.51997 8.52599 8.53428 8.54788 8.55361 Alpha virt. eigenvalues -- 8.56364 8.57599 8.58173 8.59333 8.61837 Alpha virt. eigenvalues -- 8.65873 8.66535 8.67150 8.69112 8.69379 Alpha virt. eigenvalues -- 8.70543 8.70810 8.73576 8.75359 8.76173 Alpha virt. eigenvalues -- 8.76380 8.77982 8.78594 8.80645 8.83557 Alpha virt. eigenvalues -- 8.83947 8.85554 8.87446 8.89612 8.90254 Alpha virt. eigenvalues -- 8.94164 8.97219 9.07412 9.14434 9.18745 Alpha virt. eigenvalues -- 9.20677 9.24624 9.27616 9.49834 9.57718 Alpha virt. eigenvalues -- 9.75205 9.79867 17.34768 17.73840 17.85211 Alpha virt. eigenvalues -- 23.70999 23.72835 23.86401 23.89979 23.97609 Alpha virt. eigenvalues -- 24.00017 24.01626 24.01929 24.03173 24.05266 Alpha virt. eigenvalues -- 24.06269 24.06653 24.08261 24.10088 24.13698 Alpha virt. eigenvalues -- 24.16151 24.17093 24.19118 24.19567 24.24220 Alpha virt. eigenvalues -- 24.24542 24.28127 35.60851 35.61700 35.72337 Alpha virt. eigenvalues -- 35.74941 35.86608 50.17389 66.86407 66.90680 Alpha virt. eigenvalues -- 189.37755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.449714 -0.006270 0.000006 0.014168 -0.012004 -0.004459 2 F -0.006270 9.275535 0.000163 -0.003827 -0.001846 -0.002008 3 F 0.000006 0.000163 9.360892 0.002807 0.000620 0.000093 4 O 0.014168 -0.003827 0.002807 8.414013 0.039293 -0.023503 5 N -0.012004 -0.001846 0.000620 0.039293 6.694293 -0.221123 6 N -0.004459 -0.002008 0.000093 -0.023503 -0.221123 7.515867 7 N 0.000189 -0.000008 0.000690 -0.004910 0.028646 -0.028553 8 N -0.168584 0.000012 -0.000022 0.024200 -0.008884 0.004873 9 N 0.000043 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003629 -0.002493 0.000828 0.015635 -0.014598 0.288791 11 C -0.005661 -0.010487 -0.009130 -0.021958 0.370714 -0.155543 12 C 0.184845 -0.071800 -0.000469 -0.094145 -0.401588 -0.125956 13 C 0.094565 -0.141185 -0.032121 0.231667 -0.115456 0.006545 14 C 0.167491 -0.032101 0.002580 -0.110604 -0.004399 -0.041919 15 C -0.066441 -0.026780 -0.003684 0.115743 -0.004661 -0.003274 16 C -1.283379 0.029721 0.000043 -0.024068 0.008968 -0.000117 17 C -2.787747 -0.001903 -0.000003 -0.052259 0.002215 0.020820 18 C 2.378997 0.005129 0.000009 -0.024279 0.001018 -0.021175 19 C -0.014181 0.000000 0.000000 -0.000118 -0.000165 0.000282 20 C 0.272564 -0.000047 -0.000002 0.012941 0.001479 -0.001242 21 C -0.216751 -0.000013 0.000000 0.000773 -0.000172 0.001881 22 C -0.023491 -0.000002 0.000000 0.002634 -0.000168 0.000243 23 C -0.033224 -0.000001 0.000000 0.001216 -0.000686 0.000841 24 C -0.049898 -0.000005 0.000002 -0.007552 0.000424 0.000094 25 C 0.274482 0.000047 -0.000002 0.018876 -0.000777 -0.006467 26 C -0.021343 0.000075 -0.060528 -0.034295 0.058963 0.105485 27 C 0.036292 0.034612 -0.027680 -0.040225 0.163174 0.046744 28 C 0.017059 0.002965 0.260809 0.064649 0.035612 -0.012203 29 C -0.004735 0.082091 -0.169379 0.030311 0.033997 0.012156 30 C -0.027794 0.039627 0.023441 -0.016541 0.032479 -0.007881 31 C -0.094609 0.158966 0.023438 -0.046802 0.098391 0.002976 32 H 0.000279 -0.000067 -0.000024 0.000997 0.010538 -0.026275 33 H -0.000141 0.004362 -0.000838 -0.001094 -0.041655 -0.001133 34 H 0.000662 -0.002200 0.000777 0.079266 -0.079584 0.110881 35 H -0.148799 0.021186 0.000162 -0.015872 -0.001832 -0.009080 36 H -0.190636 -0.000036 0.000000 -0.000266 -0.000606 0.000499 37 H 0.010688 0.000003 0.000000 -0.000081 0.000163 -0.000139 38 H 0.000425 0.000000 0.000000 0.000021 0.000005 0.000006 39 H 0.000026 0.000000 0.000000 -0.000220 -0.000063 0.000329 40 H 0.004800 0.000041 -0.000013 0.002532 0.003865 -0.008317 41 H -0.000308 -0.001650 -0.021574 -0.001576 0.009855 -0.014798 42 H 0.000026 -0.001498 -0.012938 -0.000374 0.000045 -0.000135 43 H 0.000895 -0.022659 -0.001706 0.000119 -0.001726 0.000175 44 H 0.000231 -0.001150 -0.000076 0.002617 0.025213 -0.020037 45 H -0.064083 -0.002615 0.000028 0.002936 -0.086502 0.042220 46 H -0.008398 -0.001269 0.000763 -0.013393 -0.001937 0.001610 47 H 0.005412 0.000473 -0.000211 -0.000050 -0.000386 0.000469 48 H 0.005354 0.003024 -0.001257 0.003964 0.001072 -0.001583 7 8 9 10 11 12 1 S 0.000189 -0.168584 0.000043 0.003629 -0.005661 0.184845 2 F -0.000008 0.000012 0.000000 -0.002493 -0.010487 -0.071800 3 F 0.000690 -0.000022 0.000000 0.000828 -0.009130 -0.000469 4 O -0.004910 0.024200 0.000000 0.015635 -0.021958 -0.094145 5 N 0.028646 -0.008884 0.000000 -0.014598 0.370714 -0.401588 6 N -0.028553 0.004873 0.000000 0.288791 -0.155543 -0.125956 7 N 7.009298 -0.000221 0.000000 0.284261 0.121252 0.074995 8 N -0.000221 7.076065 0.000016 0.001429 0.002283 0.159608 9 N 0.000000 0.000016 6.964948 0.000000 0.000000 -0.000001 10 C 0.284261 0.001429 0.000000 4.970767 -0.197200 -0.087957 11 C 0.121252 0.002283 0.000000 -0.197200 5.952506 -0.892972 12 C 0.074995 0.159608 -0.000001 -0.087957 -0.892972 11.731564 13 C 0.004116 -0.007065 -0.000004 0.001137 0.145042 -1.711972 14 C 0.009577 -0.261369 0.000017 -0.025834 -0.050278 0.688965 15 C 0.001314 0.080691 0.000000 0.003210 -0.022349 -0.090091 16 C 0.003663 0.487709 -0.000122 -0.014027 0.010104 0.063580 17 C -0.000522 0.099003 -0.000056 -0.002436 0.006749 -0.109988 18 C 0.000714 -0.236233 -0.003127 0.000951 -0.013428 -0.057938 19 C -0.000002 0.000215 -0.125791 -0.000112 0.000058 0.000490 20 C 0.000102 -0.208191 0.021849 -0.001033 0.000095 0.005580 21 C -0.000058 -0.074733 0.001811 -0.000537 0.000566 -0.010342 22 C -0.000005 -0.024972 -0.042725 -0.000111 0.000171 0.002605 23 C -0.000003 0.018882 0.510815 -0.000145 0.000064 0.003890 24 C -0.000039 0.056616 -0.026071 -0.000185 0.000895 -0.003423 25 C -0.000024 0.118086 0.004679 0.001908 -0.000288 0.037905 26 C -0.013974 0.037632 -0.000002 0.055324 0.146981 -1.454792 27 C -0.013767 -0.017938 0.000000 0.030182 0.031315 -1.205319 28 C 0.014505 -0.001575 0.000000 0.011055 -0.108767 0.262570 29 C -0.006749 0.000495 0.000000 0.003203 0.053621 -0.261303 30 C 0.000272 -0.004938 0.000000 -0.005280 0.011086 -0.413842 31 C -0.007367 -0.000042 0.000000 -0.004332 0.024655 -0.734798 32 H -0.020866 0.000115 0.000000 0.409848 -0.024730 0.033971 33 H 0.002002 -0.000127 0.000000 -0.019998 0.348147 0.124292 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-0.002615 -0.001269 0.000473 0.003024 3 F -0.001706 -0.000076 0.000028 0.000763 -0.000211 -0.001257 4 O 0.000119 0.002617 0.002936 -0.013393 -0.000050 0.003964 5 N -0.001726 0.025213 -0.086502 -0.001937 -0.000386 0.001072 6 N 0.000175 -0.020037 0.042220 0.001610 0.000469 -0.001583 7 N 0.000112 -0.004932 0.004738 -0.000080 0.000056 0.000190 8 N -0.000086 0.014446 -0.036120 -0.008094 0.009001 0.004549 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000207 0.007757 -0.031362 -0.001388 0.000362 0.000809 11 C 0.001043 0.040245 0.011651 0.004324 -0.001024 -0.006410 12 C 0.006722 0.378708 0.268524 -0.009647 -0.026317 0.008329 13 C 0.010457 -0.110345 -0.073875 -0.015715 -0.006755 0.006926 14 C -0.002188 0.019019 0.067750 0.025348 -0.075900 -0.113853 15 C 0.003988 0.006096 -0.073324 0.300611 0.508080 0.479050 16 C -0.002799 -0.013381 0.187998 0.037718 0.004779 -0.067813 17 C 0.000004 -0.008723 0.047058 -0.004613 0.015117 -0.011276 18 C -0.000553 0.006648 -0.083121 -0.019335 -0.038466 0.003537 19 C 0.000000 0.000040 0.001569 0.000166 -0.000039 -0.000016 20 C -0.000013 -0.000525 0.002700 -0.002147 -0.003395 0.002172 21 C -0.000011 -0.000640 0.001386 0.002382 -0.002361 -0.000054 22 C 0.000000 -0.000109 -0.000853 0.000555 -0.000292 0.000071 23 C 0.000001 -0.000063 0.004793 0.001238 -0.000352 -0.000153 24 C 0.000006 0.000264 0.005668 0.000842 0.001487 -0.001283 25 C 0.000019 0.000366 -0.005844 0.007027 0.001437 -0.001670 26 C -0.008209 0.034558 -0.084537 0.029977 0.017366 0.013810 27 C 0.007368 -0.011455 0.016401 0.015297 -0.004157 0.029922 28 C -0.013743 -0.003231 0.004246 -0.006456 -0.007918 -0.001767 29 C -0.103742 0.008310 -0.001691 -0.001583 0.002362 0.008628 30 C 0.396003 0.021034 -0.001051 0.002266 0.002198 0.008590 31 C 0.000371 0.016548 -0.017568 -0.003898 0.011025 0.043031 32 H -0.000037 0.001745 -0.004433 -0.000124 0.000022 0.000024 33 H -0.000610 -0.023018 0.017992 0.000153 -0.000225 -0.000416 34 H 0.000159 -0.013269 0.032286 0.010723 0.001120 -0.005454 35 H -0.006093 -0.027330 0.018222 0.004846 -0.033582 -0.017956 36 H -0.000002 -0.000890 -0.001402 -0.000806 0.001428 -0.000440 37 H 0.000000 0.000265 0.000704 0.000443 -0.000429 0.000012 38 H 0.000000 -0.000010 -0.000170 -0.000043 0.000036 0.000000 39 H 0.000000 -0.000007 0.000026 0.000245 -0.000042 -0.000020 40 H 0.000000 0.001099 -0.005354 -0.006909 0.001772 0.001071 41 H 0.001623 0.001712 -0.005870 -0.002758 0.000070 0.000132 42 H 0.004130 -0.000012 -0.000259 -0.000193 0.000093 -0.000409 43 H 0.661410 -0.002562 0.000779 0.000313 0.000190 -0.001490 44 H -0.002562 0.735727 -0.110960 -0.003064 0.001245 0.003362 45 H 0.000779 -0.110960 0.819147 0.009510 -0.005203 -0.006079 46 H 0.000313 -0.003064 0.009510 0.660133 -0.021902 -0.034845 47 H 0.000190 0.001245 -0.005203 -0.021902 0.605354 -0.004048 48 H -0.001490 0.003362 -0.006079 -0.034845 -0.004048 0.620193 Mulliken charges: 1 1 S -0.689908 2 F -0.324114 3 F -0.336492 4 O -0.543368 5 N 0.379775 6 N -0.426961 7 N -0.459227 8 N -0.166586 9 N -0.303786 10 C 0.320197 11 C 0.261823 12 C -0.324355 13 C -0.029318 14 C -0.041834 15 C -0.345029 16 C 1.075591 17 C 0.681500 18 C -0.260367 19 C -0.685191 20 C 0.661710 21 C -0.135165 22 C -0.276176 23 C 0.943562 24 C -0.431448 25 C -0.023024 26 C 0.412475 27 C -0.239169 28 C -0.019251 29 C 0.103830 30 C -0.265072 31 C 0.205980 32 H 0.017627 33 H 0.041996 34 H 0.512730 35 H 0.074823 36 H 0.030682 37 H 0.017883 38 H 0.065382 39 H 0.077606 40 H -0.023166 41 H 0.033061 42 H 0.071056 43 H 0.072552 44 H 0.028534 45 H 0.133952 46 H 0.052110 47 H 0.042102 48 H 0.030467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.689908 2 F -0.324114 3 F -0.336492 4 O -0.030638 5 N 0.379775 6 N -0.426961 7 N -0.459227 8 N -0.166586 9 N -0.303786 10 C 0.337824 11 C 0.303819 12 C -0.161869 13 C -0.029318 14 C 0.032988 15 C -0.220350 16 C 1.075591 17 C 0.712182 18 C -0.260367 19 C -0.685191 20 C 0.661710 21 C -0.117282 22 C -0.210794 23 C 0.943562 24 C -0.353842 25 C -0.046190 26 C 0.412475 27 C -0.206109 28 C -0.019251 29 C 0.174886 30 C -0.192520 31 C 0.205980 Electronic spatial extent (au): = 100161.8973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3285 Y= 0.9874 Z= -3.2860 Tot= 12.7971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.2907 YY= -196.8887 ZZ= -241.6137 XY= -99.6651 XZ= -92.5124 YZ= -3.9308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6403 YY= 18.0424 ZZ= -26.6827 XY= -99.6651 XZ= -92.5124 YZ= -3.9308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.3256 YYY= -5195.5433 ZZZ= -4055.9448 XYY= -1029.9974 XXY= -1715.8128 XXZ= -1243.4791 XZZ= -1038.3261 YZZ= -1574.6364 YYZ= -1193.7526 XYZ= -569.1238 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4214.2798 YYYY= -96028.4184 ZZZZ= -61392.3019 XXXY= -2296.3513 XXXZ= -2938.8819 YYYX= -12085.2517 YYYZ= -27422.2668 ZZZX= -12934.1085 ZZZY= -24360.5269 XXYY= -16526.4069 XXZZ= -11260.3111 YYZZ= -21899.3205 XXYZ= -8579.3005 YYXZ= -5034.9370 ZZXY= -5535.6777 N-N= 3.103026856470D+03 E-N=-1.041402452306D+04 KE= 1.789432221685D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\02-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=acetonitrile)\\Isavuconazole_GALJUC_2113413_opt_ acetonitrile_UV\\0,1\S,0,-2.97709,7.98218,6.709759\F,0,-1.990112,10.82 4608,2.78543\F,0,2.388416,9.336428,-0.083392\O,0,1.104698,8.427042,4.4 70755\N,0,1.120832,11.247547,5.075313\N,0,2.165622,10.973348,5.904749\ N,0,2.660511,12.732313,4.557304\N,0,-0.490533,7.369509,6.505443\N,0,3. 75681,4.16163,12.007697\C,0,3.056709,11.88866,5.552732\C,0,1.438729,12 .295444,4.284537\C,0,-0.095049,10.449786,5.109888\C,0,-0.041607,9.1997 87,4.173312\C,0,-1.346422,8.33977,4.380653\C,0,-1.371851,7.107131,3.45 2811\C,0,-1.471208,7.890639,5.817868\C,0,-2.190308,7.270963,8.072201\C ,0,-0.870222,7.01731,7.791488\C,0,2.973716,4.646862,11.295703\C,0,0.11 7823,6.41445,8.703663\C,0,-0.128034,6.321259,10.085747\C,0,0.801033,5. 740983,10.937767\C,0,2.010334,5.243329,10.420303\C,0,2.271074,5.336915 ,9.042643\C,0,1.332243,5.916612,8.199046\C,0,0.08075,9.646615,2.713099 \C,0,1.194244,9.282173,1.947503\C,0,1.298614,9.705648,0.628664\C,0,0.3 30746,10.490359,0.015434\C,0,-0.784676,10.861523,0.765545\C,0,-0.88642 6,10.438114,2.083538\H,0,4.022498,11.953874,6.035316\H,0,0.761072,12.7 02901,3.548151\H,0,0.928476,7.982555,5.324552\H,0,-2.204465,8.973595,4 .145224\H,0,-2.740875,7.066634,8.97834\H,0,-1.045702,6.718899,10.5049\ H,0,0.600987,5.677536,12.001525\H,0,3.202669,4.953581,8.641232\H,0,1.5 32112,5.980229,7.136244\H,0,1.970828,8.670224,2.386257\H,0,0.448078,10 .800203,-1.01644\H,0,-1.573782,11.472514,0.342442\H,0,-0.935134,11.090 029,4.839241\H,0,-0.223192,10.126112,6.142928\H,0,-0.492915,6.482275,3 .62578\H,0,-2.267277,6.50984,3.64279\H,0,-1.382108,7.41307,2.404274\\V 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SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 1 days 19 hours 0 minutes 16.9 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 2 07:59:46 2024.