Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_water_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-17812.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= 17820. 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 11-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=wate r) ---------------------------------------------------------------------- 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=1,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=1/2; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.8869 8.12952 6.74563 F -1.80368 10.9442 2.9839 F 2.40366 9.33434 -0.04396 O 1.18182 8.33801 4.48165 N 1.08187 11.29829 4.95544 N 2.3681 11.07065 5.32872 N 2.2122 12.9719 4.08556 N -0.46475 7.30818 6.531 N 3.55094 3.94364 12.08164 C 2.99394 12.10554 4.78296 C 1.0149 12.42271 4.21282 C 0.03109 10.34001 5.21771 C 0.05067 9.14276 4.2315 C -1.26083 8.31191 4.41481 C -1.27188 7.08793 3.50017 C -1.41437 7.8902 5.84632 C -2.15264 7.39558 8.1072 C -0.85992 7.02309 7.82107 C 2.79933 4.46926 11.35641 C 0.07549 6.36999 8.73788 C -0.23351 6.20509 10.09783 C 0.65261 5.5827 10.95885 C 1.88275 5.10848 10.47441 C 2.20429 5.26978 9.11802 C 1.30832 5.89322 8.26575 C 0.16927 9.63594 2.79925 C 1.24684 9.24883 2.00086 C 1.35202 9.72625 0.70338 C 0.42018 10.58951 0.14758 C -0.65529 10.98797 0.93447 C -0.75808 10.50935 2.2303 H 4.06003 12.24131 4.90439 H 0.08199 12.79559 3.81142 H 1.01359 7.88767 5.32938 H -2.10374 8.96061 4.1565 H -2.70798 7.26788 9.02516 H -1.17414 6.57624 10.49219 H 0.40423 5.463 12.00788 H 3.15355 4.90337 8.74199 H 1.5551 6.01214 7.21639 H 1.99753 8.57857 2.39971 H 0.53731 10.9415 -0.87067 H -1.41081 11.66784 0.55775 H -0.91978 10.87363 5.1616 H 0.15632 9.96678 6.23682 H -0.40956 6.45021 3.70884 H -2.18097 6.5015 3.65079 H -1.23044 7.39037 2.45068 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886900 8.129517 6.745625 2 9 0 -1.803683 10.944204 2.983904 3 9 0 2.403655 9.334342 -0.043959 4 8 0 1.181824 8.338009 4.481648 5 7 0 1.081865 11.298289 4.955439 6 7 0 2.368095 11.070647 5.328719 7 7 0 2.212202 12.971903 4.085561 8 7 0 -0.464751 7.308177 6.530999 9 7 0 3.550937 3.943635 12.081636 10 6 0 2.993943 12.105538 4.782963 11 6 0 1.014902 12.422706 4.212823 12 6 0 0.031088 10.340006 5.217708 13 6 0 0.050670 9.142764 4.231499 14 6 0 -1.260831 8.311906 4.414813 15 6 0 -1.271877 7.087929 3.500171 16 6 0 -1.414374 7.890195 5.846324 17 6 0 -2.152640 7.395582 8.107203 18 6 0 -0.859918 7.023089 7.821074 19 6 0 2.799333 4.469262 11.356407 20 6 0 0.075486 6.369993 8.737884 21 6 0 -0.233507 6.205086 10.097826 22 6 0 0.652614 5.582698 10.958854 23 6 0 1.882746 5.108485 10.474408 24 6 0 2.204291 5.269781 9.118024 25 6 0 1.308317 5.893217 8.265747 26 6 0 0.169267 9.635942 2.799248 27 6 0 1.246837 9.248832 2.000863 28 6 0 1.352020 9.726247 0.703378 29 6 0 0.420178 10.589510 0.147582 30 6 0 -0.655294 10.987967 0.934470 31 6 0 -0.758080 10.509353 2.230297 32 1 0 4.060026 12.241313 4.904392 33 1 0 0.081989 12.795593 3.811418 34 1 0 1.013592 7.887671 5.329376 35 1 0 -2.103745 8.960607 4.156498 36 1 0 -2.707976 7.267884 9.025164 37 1 0 -1.174143 6.576235 10.492187 38 1 0 0.404227 5.462996 12.007881 39 1 0 3.153550 4.903370 8.741988 40 1 0 1.555098 6.012141 7.216389 41 1 0 1.997531 8.578566 2.399710 42 1 0 0.537314 10.941500 -0.870665 43 1 0 -1.410812 11.667835 0.557746 44 1 0 -0.919782 10.873630 5.161605 45 1 0 0.156324 9.966780 6.236823 46 1 0 -0.409563 6.450214 3.708840 47 1 0 -2.180967 6.501495 3.650791 48 1 0 -1.230436 7.390369 2.450679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.821449 0.000000 3 F 8.691377 5.427827 0.000000 4 O 4.660856 4.236596 4.792355 0.000000 5 N 5.384884 3.512651 5.531564 2.999621 0.000000 6 N 6.186505 4.787262 5.646387 3.097108 1.358509 7 N 7.518343 4.631689 5.506491 4.763564 2.198939 8 N 2.566607 5.253124 7.454071 2.823403 4.560198 9 N 9.350955 12.666833 13.319386 9.093021 10.534227 10 C 7.365127 5.253811 5.597066 4.191520 2.082652 11 C 6.330136 3.411837 5.439377 4.096935 1.349176 12 C 3.966793 2.953188 5.858803 2.423627 1.446106 13 C 3.997101 2.870593 4.883931 1.410572 2.496746 14 C 2.847815 3.044862 5.861270 2.443709 3.833925 15 C 3.771760 3.926857 5.578240 2.923465 5.038357 16 C 1.741939 4.203806 7.166473 2.967006 4.317405 17 C 1.712219 6.242009 9.537298 5.015124 5.968816 18 C 2.547436 6.297940 8.823352 4.129103 5.500884 19 C 8.184743 11.541726 12.401367 8.052692 9.516181 20 C 3.980044 7.587026 9.556595 4.817947 6.293472 21 C 4.688409 8.690948 10.936301 6.172032 7.356294 22 C 6.063476 9.918617 11.755972 7.058753 8.300194 23 C 6.766090 10.185923 11.347478 6.843558 8.331513 24 C 6.302904 9.267705 10.025085 5.652915 7.411468 25 C 4.991158 7.943229 9.060481 4.506930 6.342257 26 C 5.213767 2.374485 3.628674 2.353799 2.871479 27 C 6.391668 3.625787 2.350923 2.643505 3.599585 28 C 7.551605 4.079544 1.348347 4.028833 4.541401 29 C 7.779621 3.621614 2.355062 4.943024 4.904660 30 C 6.849841 2.349658 3.612336 4.793720 4.391152 31 C 5.530251 1.360259 4.068103 3.680563 3.381452 32 H 8.279903 6.305065 5.973292 4.868115 3.124315 33 H 6.260682 2.769148 5.677528 4.639925 2.133180 34 H 4.156692 4.772910 5.735666 0.974551 3.431735 35 H 2.829774 2.323719 6.172534 3.359809 4.031275 36 H 2.443506 7.129509 10.613577 6.076121 6.868022 37 H 4.402607 8.709178 11.463776 6.691861 7.618592 38 H 6.755234 10.786597 12.815299 8.094105 9.178604 39 H 7.133059 9.706769 9.868572 5.816781 7.715233 40 H 4.943303 7.315776 8.029304 3.609405 5.768813 41 H 6.553342 4.515169 2.589914 2.248936 3.842797 42 H 8.811377 4.509765 2.598005 5.986720 5.862365 43 H 7.279312 2.562076 4.511917 5.762509 5.068501 44 H 3.729454 2.351307 6.364946 3.362806 2.056558 45 H 3.591048 3.921539 6.700649 2.604839 2.066758 46 H 4.263721 4.760782 5.505987 2.587183 5.223236 47 H 3.567463 4.508297 6.534138 3.920647 5.946210 48 H 4.662271 3.639050 4.817558 3.292697 5.185788 6 7 8 9 10 6 N 0.000000 7 N 2.276954 0.000000 8 N 4.860728 6.724882 0.000000 9 N 9.889151 12.134210 7.632527 0.000000 10 C 1.326851 1.359440 6.167079 10.963463 0.000000 11 C 2.214592 1.323382 5.807041 11.842480 2.083809 12 C 2.451074 3.600819 3.341044 10.020799 3.476293 13 C 3.207972 4.399525 2.986481 10.045271 4.212481 14 C 4.649191 5.821163 2.473754 10.050626 5.712292 15 C 5.696931 6.863136 3.144182 10.333812 6.709633 16 C 4.968930 6.486609 1.307405 8.894311 6.191374 17 C 6.454698 8.143759 2.311066 7.761627 7.727973 18 C 5.745836 7.666836 1.379031 6.862293 7.064959 19 C 8.949708 11.202894 6.480605 1.169252 10.077735 20 C 6.242965 8.354333 2.458127 5.398764 7.553494 21 C 7.292901 9.376494 3.740660 4.834426 8.572021 22 C 8.047290 10.211504 4.881770 3.513893 9.282828 23 C 7.890567 10.137024 5.089191 2.592859 9.087687 24 C 6.930780 9.200458 4.239286 3.514984 8.132889 25 C 6.046077 8.270354 2.855737 4.836447 7.318747 26 C 3.645744 4.117866 4.443696 11.401788 4.244152 27 C 3.956116 4.374832 5.217069 11.622219 4.353531 28 C 4.922763 4.765853 6.565736 12.951393 4.999995 29 C 5.556083 4.939112 7.231753 14.013956 5.514469 30 C 5.334524 4.699778 6.700619 13.841037 5.420036 31 C 4.437143 4.281207 5.369321 12.598617 4.810570 32 H 2.100748 2.149116 6.888780 10.982871 1.081533 33 H 3.240975 2.155005 6.148722 12.601082 3.146355 34 H 3.459193 5.369651 1.991283 8.221104 4.691563 35 H 5.081705 5.892616 3.324918 10.952317 6.022414 36 H 7.341063 9.007978 3.354779 7.717943 8.597153 37 H 7.707697 9.665235 4.090231 5.637669 8.974484 38 H 8.939448 11.064159 5.844318 3.495094 10.150342 39 H 7.092436 9.363208 4.874800 3.497464 8.220132 40 H 5.460105 7.659775 2.495848 5.650904 6.717241 41 H 3.863532 4.710582 4.974361 10.845983 4.371757 42 H 6.465354 5.611770 8.306010 15.027113 6.273238 43 H 6.115469 5.222289 7.455293 14.733712 6.119306 44 H 3.298011 3.920452 3.846394 10.765639 4.120462 45 H 2.633459 4.229105 2.745987 9.053370 3.839281 46 H 5.629191 7.039034 2.950208 9.595427 6.687323 47 H 6.662324 7.832952 3.448439 10.510781 7.711472 48 H 5.897202 6.758559 4.152354 11.291450 6.746684 11 12 13 14 15 11 C 0.000000 12 C 2.513031 0.000000 13 C 3.418788 1.551251 0.000000 14 C 4.703024 2.535130 1.563318 0.000000 15 C 5.847827 3.901750 2.550749 1.528009 0.000000 16 C 5.395680 2.913090 2.514546 1.500213 2.483620 17 C 7.104329 4.667706 4.788351 3.907521 4.700547 18 C 6.759459 4.309680 4.266994 3.663932 4.340981 19 C 10.838462 8.933781 8.953272 8.912720 9.227817 20 C 7.615380 5.306092 5.291161 4.923994 5.455681 21 C 8.651623 6.401806 6.566925 6.147416 6.736963 22 C 9.613839 7.481914 7.635032 7.343999 7.848652 23 C 9.667390 7.643974 7.655444 7.540734 7.906316 24 C 8.754426 6.755920 6.596682 6.586485 6.851984 25 C 7.690677 5.540378 5.330702 5.223052 5.549365 26 C 3.237182 2.522647 1.519419 2.531462 3.010076 27 C 3.875569 3.607880 2.533338 3.604634 3.641613 28 C 4.438552 4.743494 3.805470 4.754167 4.654848 29 C 4.498943 5.091151 4.348332 5.120794 5.134586 30 C 3.949130 4.386012 3.843639 4.431790 4.708853 31 C 3.276400 3.094526 2.554692 3.139051 3.685473 32 H 3.127931 4.466036 5.111627 6.632605 7.547078 33 H 1.081895 2.830221 3.677038 4.719184 5.874288 34 H 4.670464 2.644188 1.925568 2.487851 3.034625 35 H 4.659964 2.754346 2.163402 1.094552 2.151672 36 H 7.974374 5.606882 5.839908 4.943637 5.711419 37 H 8.854578 6.590803 6.876296 6.320961 7.011396 38 H 10.467732 8.368447 8.610332 8.279093 8.822180 39 H 9.034797 7.192171 6.924221 7.058989 7.199538 40 H 7.099899 5.004772 4.579702 4.589902 4.791595 41 H 4.362379 3.861435 2.732039 3.840400 3.757931 42 H 5.316381 6.138921 5.431791 6.171253 6.101425 43 H 4.451237 5.055438 4.691308 5.114853 5.445430 44 H 2.653832 1.091813 2.191523 2.690064 4.149201 45 H 3.296256 1.092510 2.170597 2.840186 4.220996 46 H 6.160662 4.195395 2.781153 2.165399 1.092615 47 H 6.752051 4.699211 3.506241 2.169785 1.092262 48 H 5.785422 4.236538 2.807747 2.169787 1.092987 16 17 18 19 20 16 C 0.000000 17 C 2.429249 0.000000 18 C 2.226866 1.375409 0.000000 19 C 7.734282 6.606263 5.693042 0.000000 20 C 3.590518 2.532615 1.463576 4.229513 0.000000 21 C 4.723273 3.010470 2.499024 3.714193 1.404319 22 C 5.977871 4.391801 3.769369 2.450753 2.426029 23 C 6.326774 5.207573 4.269437 1.423608 2.805906 24 C 5.537628 4.952135 3.761056 2.450564 2.426269 25 C 4.153863 3.776302 2.485073 3.715233 1.403603 26 C 3.852301 6.211671 5.753691 10.336189 6.778098 27 C 4.869857 7.230378 6.577781 10.619828 7.419382 28 C 6.121594 8.516529 7.928514 11.967357 8.800413 29 C 6.567156 8.954113 8.558065 12.990596 9.576869 30 C 5.856510 8.160599 7.949053 12.768897 9.096867 31 C 4.512911 6.795468 6.589476 11.507553 7.757437 32 H 7.056098 8.505076 7.742270 10.179520 8.065024 33 H 5.517506 7.253100 7.091286 11.560216 8.096817 34 H 2.482390 4.240696 3.235135 7.155382 3.847248 35 H 2.115780 4.249678 4.327840 9.800563 5.696440 36 H 3.487936 1.080443 2.219251 6.602835 2.938775 37 H 4.834071 2.704983 2.726401 4.579817 2.163721 38 H 6.867561 5.048539 4.643415 2.673660 3.409339 39 H 6.178343 5.896586 4.631330 2.673781 3.409615 40 H 3.771197 4.056449 2.686999 4.590027 2.152268 41 H 4.898377 7.155337 6.322635 9.886945 6.981726 42 H 7.631349 10.020554 9.636002 14.018127 10.650642 43 H 6.499203 8.706133 8.639044 13.643894 9.858543 44 H 3.100701 4.721579 4.680067 9.655222 5.836358 45 H 2.632829 3.929465 3.493983 7.963563 4.381634 46 H 2.766230 4.824690 4.176299 8.526809 5.053018 47 H 2.708601 4.545305 4.405507 9.397334 5.566632 48 H 3.437159 5.731209 5.395676 10.202152 6.501965 21 22 23 24 25 21 C 0.000000 22 C 1.383455 0.000000 23 C 2.413063 1.404561 0.000000 24 C 2.788847 2.427813 1.403277 0.000000 25 C 2.414746 2.789121 2.413287 1.384853 0.000000 26 C 8.074790 9.123682 9.074247 7.945541 6.722205 27 C 8.775911 9.697383 9.452397 8.209966 7.107229 28 C 10.157171 11.083003 10.820278 9.559954 8.478411 29 C 10.893018 11.916618 11.782363 10.580709 9.420646 30 C 10.345093 11.463674 11.490012 10.384866 9.141109 31 C 8.983313 10.121744 10.203367 9.147106 7.874349 32 H 9.046669 9.623103 9.308215 8.354682 7.692134 33 H 9.113355 10.170413 10.331011 9.449978 8.305885 34 H 5.208115 6.093786 5.911908 4.756571 3.561879 35 H 6.811025 8.079594 8.405173 7.536452 6.159300 36 H 2.898817 4.227597 5.276177 5.303905 4.312428 37 H 1.085389 2.131182 3.391044 3.874140 3.403844 38 H 2.146092 1.084658 2.159453 3.410108 3.873762 39 H 3.873618 3.410376 2.158308 1.084782 2.147437 40 H 3.396913 3.873621 3.396857 2.142140 1.084526 41 H 8.358943 9.167495 8.789504 7.491766 6.488182 42 H 11.972284 12.987208 12.827507 11.606943 10.466787 43 H 11.056256 12.225779 12.337454 11.281951 10.007655 44 H 6.828803 8.004654 8.325679 7.537653 6.277311 45 H 5.404596 6.462512 6.673881 5.878545 4.694415 46 H 6.396110 7.378584 7.268275 6.122493 4.901710 47 H 6.741270 7.891841 8.063249 7.116055 5.817467 48 H 7.802411 8.899584 8.903883 7.794083 6.519336 26 27 28 29 30 26 C 0.000000 27 C 1.395862 0.000000 28 C 2.408263 1.386527 0.000000 29 C 2.829060 2.432166 1.386529 0.000000 30 C 2.446481 2.789245 2.382152 1.390899 0.000000 31 C 1.395179 2.379337 2.719790 2.394247 1.385209 32 H 5.133965 5.029856 5.595299 6.213227 6.290103 33 H 3.318961 4.149035 4.549041 4.290090 3.476770 34 H 3.189182 3.603632 4.989464 5.873931 5.631360 35 H 2.732177 3.994526 4.944952 5.009483 4.073041 36 H 7.255912 8.300934 9.580148 9.981483 9.138482 37 H 8.387364 9.225319 10.588903 11.209776 10.539570 38 H 10.112745 10.732332 12.118804 12.920839 12.420480 39 H 8.162067 8.243868 9.545936 10.661488 10.605987 40 H 5.879081 6.145967 7.500342 8.497552 8.313073 41 H 2.149471 1.082533 2.147417 3.406467 3.871643 42 H 3.912570 3.407964 2.148999 1.083718 2.164021 43 H 3.413147 3.872630 3.379972 2.164150 1.083951 44 H 2.880734 4.162271 5.133552 5.197754 4.236944 45 H 3.453483 4.432609 5.666265 6.126685 5.460448 46 H 3.363222 3.673297 4.782088 5.523115 5.324351 47 H 4.009175 4.692543 5.618564 5.979155 5.462097 48 H 2.668945 3.129393 3.895955 4.273557 3.946187 31 32 33 34 35 31 C 0.000000 32 H 5.776211 0.000000 33 H 2.903886 4.162523 0.000000 34 H 4.429032 5.330626 5.221090 0.000000 35 H 2.814192 7.022425 4.427599 3.499232 0.000000 36 H 7.776852 9.355298 8.094604 5.281387 5.189828 37 H 9.159768 9.524342 9.213629 5.758530 6.833033 38 H 11.064259 10.477118 11.002401 7.131115 8.953626 39 H 9.440869 8.330321 9.799602 5.013122 8.070133 40 H 7.101889 7.100886 7.731694 2.715080 5.607452 41 H 3.368981 4.893162 4.842059 3.166767 4.478027 42 H 3.388327 6.888418 5.056371 6.927714 6.014274 43 H 2.136719 7.010868 3.753222 6.552544 4.556342 44 H 2.958279 5.170610 2.553525 3.561184 2.464075 45 H 4.145211 4.710389 3.726969 2.425090 3.232344 46 H 4.334070 7.412381 6.365216 2.591870 3.061490 47 H 4.483897 8.571290 6.690474 3.865791 2.511759 48 H 3.162238 7.585602 5.726300 3.683730 2.477526 36 37 38 39 40 36 H 0.000000 37 H 2.232303 0.000000 38 H 4.673332 2.455174 0.000000 39 H 6.326816 4.958891 4.305580 0.000000 40 H 4.798162 4.300908 4.958272 2.472221 0.000000 41 H 8.231423 8.919475 10.225573 7.420777 5.475644 42 H 11.043314 12.292235 13.996023 11.649326 9.525487 43 H 9.630128 11.165730 13.149144 11.557387 9.226106 44 H 5.579080 6.851818 8.826067 8.065679 5.829343 45 H 4.823184 5.601255 7.324659 6.395103 4.307585 46 H 5.849324 6.827464 8.397079 6.357757 4.044095 47 H 5.454262 6.915488 8.809237 7.545287 5.187595 48 H 6.739583 8.082811 9.885697 8.061332 5.689526 41 42 43 44 45 41 H 0.000000 42 H 4.290809 0.000000 43 H 4.955120 2.522522 0.000000 44 H 4.626672 6.206127 4.697594 0.000000 45 H 4.476675 7.184123 6.132000 1.771010 0.000000 46 H 3.469554 6.483833 6.177011 4.683744 4.367741 47 H 4.831074 6.895380 6.070514 4.794654 4.915149 48 H 3.440084 5.173664 4.681073 4.424786 4.784964 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772200 1.770275 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): 0.2418171 0.0696917 0.0646074 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 3124.9667123362 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.13D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3625. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3423 3348. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3625. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3623 702. Error on total polarization charges = 0.01716 SCF Done: E(RM06L) = -1795.66433451 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 0.12140952D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3625. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3423 3348. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3625. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3623 702. 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 1 was old state 2 New state 2 was old state 3 New state 3 was old state 5 New state 5 was old state 7 New state 6 was old state 8 New state 7 was old state 6 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 12 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 4 was old state 5 New state 5 was old state 4 New state 10 was old state 12 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 99 NMult 90 NNew 9 Iteration 5 Dimension 108 NMult 99 NNew 9 Iteration 6 Dimension 117 NMult 108 NNew 9 Iteration 7 Dimension 126 NMult 117 NNew 9 Iteration 8 Dimension 134 NMult 126 NNew 8 Iteration 9 Dimension 143 NMult 134 NNew 9 Iteration 10 Dimension 151 NMult 143 NNew 8 Iteration 11 Dimension 159 NMult 151 NNew 8 Iteration 12 Dimension 165 NMult 159 NNew 6 Iteration 13 Dimension 167 NMult 165 NNew 2 Iteration 14 Dimension 169 NMult 167 NNew 2 *********************************************************************** 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 -0.4177 0.2789 -0.3461 0.3720 0.0328 2 -1.2496 0.9320 -1.2487 3.9893 0.3723 3 0.9859 -0.7853 1.0876 2.7716 0.2733 4 -0.3384 -0.1577 0.5504 0.4423 0.0462 5 0.3315 -0.3189 0.5192 0.4812 0.0508 6 -0.0574 -0.0131 0.0782 0.0096 0.0010 7 0.0044 -0.1495 0.1478 0.0442 0.0048 8 -0.0181 0.0167 -0.0121 0.0008 0.0001 9 0.0095 -0.0985 0.0373 0.0112 0.0013 10 -0.1903 -0.0932 0.1319 0.0623 0.0071 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0526 -0.0352 0.0437 0.0059 0.0298 2 0.1667 -0.1244 0.1666 0.0710 0.3382 3 -0.1390 0.1107 -0.1535 0.0551 0.2485 4 0.0509 0.0234 -0.0827 0.0100 0.0425 5 -0.0500 0.0481 -0.0785 0.0110 0.0462 6 0.0088 0.0020 -0.0120 0.0002 0.0009 7 -0.0009 0.0231 -0.0231 0.0011 0.0044 8 0.0030 -0.0026 0.0019 0.0000 0.0001 9 -0.0017 0.0154 -0.0063 0.0003 0.0011 10 0.0312 0.0153 -0.0216 0.0017 0.0066 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.1214 0.8659 -0.6188 2 4.0553 2.7836 -1.9448 3 -3.6386 -2.3264 1.6390 4 -1.6257 0.0362 -0.8793 5 -1.7516 -0.9287 0.5634 6 -0.1985 0.1791 -0.1329 7 -0.4811 0.0989 0.0549 8 0.0721 0.0550 -0.0349 9 -0.3494 -0.1552 -0.0662 10 -0.6013 -0.0117 -0.5557 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0136 -0.8505 1.4767 0.6068 0.9293 -0.0778 2 0.0232 -3.0614 5.3520 1.8487 3.0161 -0.0095 3 -0.0696 2.7490 -4.8663 -1.4992 -2.5546 -0.0874 4 -0.2507 0.8713 -1.3905 0.7855 0.7753 -1.2166 5 -0.0901 1.2144 -2.2834 -0.4938 -0.9546 -0.2692 6 -0.0173 0.0666 0.0993 0.1398 0.0456 -0.3022 7 -0.0449 0.8144 -0.0629 -0.0249 0.0424 -0.3344 8 0.0208 -0.0478 0.0623 0.0402 0.0535 -0.0311 9 -0.0944 0.4362 -0.1218 0.0164 -0.0667 0.1276 10 -0.3582 0.6086 0.1065 0.6355 0.4856 -0.3460 <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 4.5715 3.7894 -0.1231 2.7459 89.26 2 32.6194 106.8541 -110.2815 9.7307 89.77 3 9.0714 87.1275 -110.8555 -4.8856 90.16 4 -21.4366 -15.9183 -4.2578 -13.8709 92.86 5 -9.4321 40.3259 -36.8539 -1.9867 90.35 6 0.4032 -2.4229 2.9734 0.3179 87.21 7 1.3234 -2.3489 7.3653 2.1133 84.80 8 0.0135 -0.0434 0.0550 0.0084 90.00 9 -2.2086 1.8603 -5.5174 -1.9552 102.43 10 -19.3985 -7.8732 -1.4709 -9.5809 101.91 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) 1 331.2059 -170.7827 -151.4240 2.9997 2 3583.5665 -1834.5816 -1717.2649 10.5733 3 2536.9242 -1291.8692 -1260.5649 -5.1700 4 -389.0347 4.0389 342.2158 -14.2600 5 410.6491 -209.4352 -206.8804 -1.8888 6 -8.0540 1.6625 7.3492 0.3192 7 1.5002 10.4502 -5.7409 2.0698 8 0.9209 -0.6509 -0.2992 -0.0097 9 2.3478 -10.8099 1.7459 -2.2387 10 -80.9294 -0.7689 51.8421 -9.9521 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0220 -0.0098 -0.0151 0.0469 0.0313 2 -0.2083 -0.1159 -0.2081 0.5323 0.3548 3 -0.1371 -0.0869 -0.1669 0.3909 0.2606 4 -0.0172 -0.0037 -0.0455 0.0665 0.0443 5 -0.0166 -0.0153 -0.0408 0.0727 0.0484 6 -0.0005 0.0000 -0.0009 0.0015 0.0010 7 0.0000 -0.0034 -0.0034 0.0069 0.0046 8 -0.0001 0.0000 0.0000 0.0001 0.0001 9 0.0000 -0.0015 -0.0002 0.0018 0.0012 10 -0.0059 -0.0014 -0.0029 0.0102 0.0068 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.6034 eV 344.08 nm f=0.0328 =0.000 112 -> 114 0.63846 113 -> 114 0.29863 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.53191208 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 3.8094 eV 325.47 nm f=0.3723 =0.000 111 -> 114 0.33468 112 -> 114 -0.28142 113 -> 114 0.53855 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0244 eV 308.08 nm f=0.2733 =0.000 111 -> 114 0.61633 112 -> 114 0.10405 113 -> 114 -0.29309 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2665 eV 290.60 nm f=0.0462 =0.000 109 -> 114 0.20712 113 -> 115 0.61510 113 -> 116 0.10391 113 -> 117 -0.17727 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.3067 eV 287.89 nm f=0.0508 =0.000 110 -> 114 0.68630 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4019 eV 281.66 nm f=0.0010 =0.000 109 -> 114 -0.20429 112 -> 115 -0.18899 113 -> 116 0.64685 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4372 eV 279.42 nm f=0.0048 =0.000 109 -> 114 -0.18749 112 -> 115 0.64798 112 -> 116 -0.13391 113 -> 116 0.11823 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4827 eV 276.59 nm f=0.0001 =0.000 108 -> 114 0.70659 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5718 eV 271.19 nm f=0.0013 =0.000 107 -> 114 0.69263 109 -> 114 -0.10464 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6282 eV 267.89 nm f=0.0071 =0.000 105 -> 114 -0.12839 106 -> 114 0.16454 107 -> 114 -0.11417 109 -> 114 -0.32213 111 -> 115 0.11550 112 -> 115 -0.10870 113 -> 115 0.23468 113 -> 116 -0.15909 113 -> 117 0.45541 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58417 -24.53379 -24.52712 -18.97871 -14.27210 Alpha occ. eigenvalues -- -14.20883 -14.19586 -14.18383 -14.17948 -10.15026 Alpha occ. eigenvalues -- -10.14785 -10.14712 -10.13387 -10.12262 -10.11084 Alpha occ. eigenvalues -- -10.10944 -10.10479 -10.10379 -10.10323 -10.09521 Alpha occ. eigenvalues -- -10.09309 -10.09027 -10.08823 -10.08325 -10.08294 Alpha occ. eigenvalues -- -10.07731 -10.07610 -10.07539 -10.07345 -10.07273 Alpha occ. eigenvalues -- -10.05323 -7.94109 -5.85214 -5.84801 -5.84460 Alpha occ. eigenvalues -- -1.22163 -1.21725 -1.05333 -1.02114 -0.95123 Alpha occ. eigenvalues -- -0.88460 -0.88162 -0.85295 -0.85116 -0.82138 Alpha occ. eigenvalues -- -0.79990 -0.78299 -0.77508 -0.75244 -0.74049 Alpha occ. eigenvalues -- -0.73344 -0.71497 -0.70401 -0.64848 -0.63680 Alpha occ. eigenvalues -- -0.61807 -0.60795 -0.60125 -0.59801 -0.58127 Alpha occ. eigenvalues -- -0.56937 -0.56275 -0.53572 -0.53235 -0.51878 Alpha occ. eigenvalues -- -0.51379 -0.50816 -0.49501 -0.48984 -0.47317 Alpha occ. eigenvalues -- -0.46312 -0.45435 -0.44659 -0.44513 -0.43580 Alpha occ. eigenvalues -- -0.43491 -0.43176 -0.42390 -0.41626 -0.41333 Alpha occ. eigenvalues -- -0.40894 -0.40768 -0.40363 -0.40147 -0.39576 Alpha occ. eigenvalues -- -0.38841 -0.38288 -0.38194 -0.37874 -0.35987 Alpha occ. eigenvalues -- -0.35691 -0.35607 -0.35272 -0.34450 -0.34119 Alpha occ. eigenvalues -- -0.33698 -0.33602 -0.33356 -0.32461 -0.31901 Alpha occ. eigenvalues -- -0.31508 -0.31380 -0.28607 -0.28382 -0.27305 Alpha occ. eigenvalues -- -0.26963 -0.26587 -0.26266 -0.25924 -0.25558 Alpha occ. eigenvalues -- -0.24332 -0.23127 -0.21979 Alpha virt. eigenvalues -- -0.09793 -0.06917 -0.05825 -0.05150 -0.04043 Alpha virt. eigenvalues -- -0.03569 -0.02231 -0.01136 -0.00979 -0.00938 Alpha virt. eigenvalues -- -0.00211 0.00093 0.00337 0.00530 0.00734 Alpha virt. eigenvalues -- 0.00976 0.01715 0.02080 0.02218 0.02477 Alpha virt. eigenvalues -- 0.02723 0.03129 0.03713 0.04102 0.04156 Alpha virt. eigenvalues -- 0.04718 0.04919 0.05057 0.05103 0.05621 Alpha virt. eigenvalues -- 0.05787 0.06081 0.06371 0.06412 0.06936 Alpha virt. eigenvalues -- 0.07252 0.07553 0.07787 0.08069 0.08234 Alpha virt. eigenvalues -- 0.08519 0.08849 0.09179 0.09476 0.09566 Alpha virt. eigenvalues -- 0.09895 0.10311 0.10432 0.10537 0.10631 Alpha virt. eigenvalues -- 0.10919 0.11267 0.11413 0.11507 0.11875 Alpha virt. eigenvalues -- 0.11911 0.12010 0.12110 0.12436 0.12518 Alpha virt. eigenvalues -- 0.12755 0.12838 0.13119 0.13130 0.13342 Alpha virt. eigenvalues -- 0.13672 0.13731 0.13844 0.14165 0.14320 Alpha virt. eigenvalues -- 0.14454 0.14608 0.14922 0.15025 0.15248 Alpha virt. eigenvalues -- 0.15319 0.15719 0.15932 0.16248 0.16306 Alpha virt. eigenvalues -- 0.16577 0.16795 0.16979 0.17080 0.17320 Alpha virt. eigenvalues -- 0.17405 0.17572 0.17755 0.17879 0.18370 Alpha virt. eigenvalues -- 0.18397 0.18724 0.18852 0.19019 0.19575 Alpha virt. eigenvalues -- 0.19663 0.19878 0.20134 0.20365 0.20619 Alpha virt. eigenvalues -- 0.20832 0.20980 0.21388 0.21637 0.22036 Alpha virt. eigenvalues -- 0.22117 0.22178 0.22514 0.22699 0.22946 Alpha virt. eigenvalues -- 0.23072 0.23467 0.23498 0.23743 0.23844 Alpha virt. eigenvalues -- 0.24078 0.24233 0.24406 0.24503 0.24843 Alpha virt. eigenvalues -- 0.25030 0.25189 0.25612 0.25753 0.25981 Alpha virt. eigenvalues -- 0.26083 0.26227 0.26457 0.26659 0.26852 Alpha virt. eigenvalues -- 0.26930 0.27086 0.27347 0.27619 0.27937 Alpha virt. eigenvalues -- 0.28010 0.28158 0.28426 0.29103 0.29163 Alpha virt. eigenvalues -- 0.29418 0.29560 0.29636 0.29711 0.30056 Alpha virt. eigenvalues -- 0.30226 0.30522 0.30677 0.30942 0.31125 Alpha virt. eigenvalues -- 0.31589 0.31896 0.32180 0.32350 0.32908 Alpha virt. eigenvalues -- 0.33088 0.33411 0.34052 0.34083 0.34241 Alpha virt. eigenvalues -- 0.34305 0.34870 0.34971 0.35465 0.35796 Alpha virt. eigenvalues -- 0.36082 0.36275 0.36883 0.37071 0.37281 Alpha virt. eigenvalues -- 0.37753 0.37901 0.38352 0.38509 0.38746 Alpha virt. eigenvalues -- 0.39044 0.39401 0.39612 0.40093 0.40232 Alpha virt. eigenvalues -- 0.40390 0.40689 0.40840 0.41342 0.41745 Alpha virt. eigenvalues -- 0.42370 0.42416 0.42760 0.43259 0.43507 Alpha virt. eigenvalues -- 0.43740 0.44145 0.44205 0.44391 0.44668 Alpha virt. eigenvalues -- 0.45036 0.45411 0.45605 0.45883 0.46438 Alpha virt. eigenvalues -- 0.46784 0.47131 0.47304 0.47550 0.47794 Alpha virt. eigenvalues -- 0.48270 0.48509 0.49018 0.49172 0.49570 Alpha virt. eigenvalues -- 0.49758 0.50219 0.50548 0.50756 0.51009 Alpha virt. eigenvalues -- 0.51613 0.51682 0.52132 0.52399 0.53033 Alpha virt. eigenvalues -- 0.53411 0.54103 0.54165 0.54524 0.54585 Alpha virt. eigenvalues -- 0.54751 0.55354 0.55752 0.56317 0.56725 Alpha virt. eigenvalues -- 0.57107 0.57513 0.57776 0.57983 0.58249 Alpha virt. eigenvalues -- 0.58491 0.59105 0.59278 0.59649 0.59730 Alpha virt. eigenvalues -- 0.60136 0.60610 0.60968 0.61129 0.61308 Alpha virt. eigenvalues -- 0.61706 0.62014 0.62439 0.62633 0.63147 Alpha virt. eigenvalues -- 0.63740 0.63961 0.64140 0.64422 0.64605 Alpha virt. eigenvalues -- 0.64780 0.65637 0.65805 0.66322 0.66593 Alpha virt. eigenvalues -- 0.67008 0.67462 0.67621 0.67821 0.67991 Alpha virt. eigenvalues -- 0.68434 0.68835 0.69023 0.69392 0.69852 Alpha virt. eigenvalues -- 0.70290 0.70700 0.71011 0.71403 0.71600 Alpha virt. eigenvalues -- 0.71885 0.72159 0.72370 0.73013 0.73165 Alpha virt. eigenvalues -- 0.73461 0.73748 0.74169 0.74700 0.75016 Alpha virt. eigenvalues -- 0.75596 0.75707 0.75889 0.76223 0.76299 Alpha virt. eigenvalues -- 0.76816 0.76989 0.77414 0.77857 0.77922 Alpha virt. eigenvalues -- 0.78588 0.78862 0.79341 0.79888 0.80145 Alpha virt. eigenvalues -- 0.80433 0.80658 0.81082 0.81474 0.81711 Alpha virt. eigenvalues -- 0.81956 0.82152 0.82342 0.83088 0.83187 Alpha virt. eigenvalues -- 0.83545 0.83849 0.84393 0.84450 0.85342 Alpha virt. eigenvalues -- 0.85594 0.86025 0.86415 0.86814 0.86898 Alpha virt. eigenvalues -- 0.87035 0.87299 0.87502 0.87822 0.88116 Alpha virt. eigenvalues -- 0.88346 0.88564 0.89175 0.89383 0.89776 Alpha virt. eigenvalues -- 0.90055 0.90688 0.90817 0.91313 0.91795 Alpha virt. eigenvalues -- 0.92132 0.92173 0.92552 0.92906 0.93695 Alpha virt. eigenvalues -- 0.93748 0.94105 0.94517 0.94849 0.94938 Alpha virt. eigenvalues -- 0.95272 0.95978 0.96259 0.96393 0.97119 Alpha virt. eigenvalues -- 0.97507 0.98212 0.98555 0.98761 0.99090 Alpha virt. eigenvalues -- 0.99426 0.99974 1.00262 1.00559 1.01011 Alpha virt. eigenvalues -- 1.01359 1.01638 1.02428 1.02678 1.02798 Alpha virt. eigenvalues -- 1.03203 1.03758 1.04094 1.04419 1.05369 Alpha virt. eigenvalues -- 1.05625 1.05996 1.06606 1.07190 1.07733 Alpha virt. eigenvalues -- 1.07930 1.09227 1.09437 1.09604 1.10142 Alpha virt. eigenvalues -- 1.10218 1.11254 1.11545 1.11825 1.12445 Alpha virt. eigenvalues -- 1.12805 1.13856 1.13999 1.15108 1.15927 Alpha virt. eigenvalues -- 1.16491 1.16691 1.16924 1.17063 1.17651 Alpha virt. eigenvalues -- 1.18143 1.18767 1.19331 1.19997 1.20473 Alpha virt. eigenvalues -- 1.20649 1.21093 1.21309 1.21805 1.22629 Alpha virt. eigenvalues -- 1.23197 1.23373 1.24247 1.24786 1.25407 Alpha virt. eigenvalues -- 1.26870 1.27099 1.27345 1.27885 1.28528 Alpha virt. eigenvalues -- 1.28745 1.29316 1.30378 1.30570 1.31531 Alpha virt. eigenvalues -- 1.31919 1.32640 1.32839 1.33585 1.34294 Alpha virt. eigenvalues -- 1.34441 1.35137 1.35638 1.36093 1.36751 Alpha virt. eigenvalues -- 1.37775 1.38356 1.38934 1.39323 1.40592 Alpha virt. eigenvalues -- 1.41016 1.41384 1.42014 1.42176 1.42371 Alpha virt. eigenvalues -- 1.43556 1.43805 1.43988 1.44499 1.45146 Alpha virt. eigenvalues -- 1.45296 1.46061 1.46345 1.47146 1.47929 Alpha virt. eigenvalues -- 1.48061 1.49141 1.49553 1.49829 1.51022 Alpha virt. eigenvalues -- 1.51188 1.51874 1.53035 1.53436 1.53876 Alpha virt. eigenvalues -- 1.54129 1.54504 1.54678 1.55367 1.56643 Alpha virt. eigenvalues -- 1.58146 1.58624 1.58805 1.60000 1.60235 Alpha virt. eigenvalues -- 1.61292 1.61752 1.63062 1.63609 1.64268 Alpha virt. eigenvalues -- 1.65545 1.66635 1.67148 1.67892 1.68859 Alpha virt. eigenvalues -- 1.69573 1.70082 1.70537 1.71617 1.72997 Alpha virt. eigenvalues -- 1.73420 1.74359 1.74870 1.75452 1.75690 Alpha virt. eigenvalues -- 1.76972 1.78041 1.79245 1.79977 1.80486 Alpha virt. eigenvalues -- 1.82018 1.82220 1.82423 1.83639 1.84104 Alpha virt. eigenvalues -- 1.84594 1.86601 1.87351 1.87475 1.90074 Alpha virt. eigenvalues -- 1.90430 1.90598 1.90966 1.91732 1.92817 Alpha virt. eigenvalues -- 1.92940 1.93395 1.95288 1.95971 1.97047 Alpha virt. eigenvalues -- 1.97578 2.00031 2.00573 2.01140 2.02512 Alpha virt. eigenvalues -- 2.02934 2.03555 2.05434 2.05756 2.06487 Alpha virt. eigenvalues -- 2.07677 2.07927 2.08270 2.08951 2.09986 Alpha virt. eigenvalues -- 2.10821 2.12111 2.12667 2.12859 2.13403 Alpha virt. eigenvalues -- 2.14971 2.15640 2.16254 2.18126 2.18394 Alpha virt. eigenvalues -- 2.19750 2.20231 2.21346 2.23088 2.23610 Alpha virt. eigenvalues -- 2.24810 2.26951 2.28695 2.29578 2.30399 Alpha virt. eigenvalues -- 2.31013 2.32220 2.33267 2.34278 2.34950 Alpha virt. eigenvalues -- 2.37760 2.39252 2.39973 2.41176 2.41838 Alpha virt. eigenvalues -- 2.42646 2.43202 2.44086 2.45785 2.47454 Alpha virt. eigenvalues -- 2.48002 2.49322 2.50444 2.50804 2.51577 Alpha virt. eigenvalues -- 2.52544 2.53344 2.55055 2.55729 2.57545 Alpha virt. eigenvalues -- 2.57624 2.59134 2.59854 2.60187 2.61127 Alpha virt. eigenvalues -- 2.62186 2.62724 2.64434 2.66679 2.67244 Alpha virt. eigenvalues -- 2.68446 2.69364 2.69625 2.71928 2.73280 Alpha virt. eigenvalues -- 2.73428 2.76565 2.78427 2.79375 2.80394 Alpha virt. eigenvalues -- 2.81679 2.82332 2.83124 2.83908 2.86249 Alpha virt. eigenvalues -- 2.86914 2.87657 2.89007 2.90194 2.90531 Alpha virt. eigenvalues -- 2.92409 2.92625 2.93506 2.93700 2.93842 Alpha virt. eigenvalues -- 2.94425 2.95008 2.96652 2.96764 2.97693 Alpha virt. eigenvalues -- 2.97787 2.99075 3.00164 3.01022 3.01593 Alpha virt. eigenvalues -- 3.02890 3.03347 3.04465 3.04807 3.07358 Alpha virt. eigenvalues -- 3.07955 3.08346 3.09433 3.11409 3.11814 Alpha virt. eigenvalues -- 3.12293 3.13264 3.14435 3.15186 3.16107 Alpha virt. eigenvalues -- 3.17059 3.17781 3.18503 3.19058 3.20154 Alpha virt. eigenvalues -- 3.21219 3.22561 3.23254 3.24705 3.25104 Alpha virt. eigenvalues -- 3.25910 3.27381 3.28624 3.29708 3.30004 Alpha virt. eigenvalues -- 3.30555 3.31894 3.33309 3.34021 3.34474 Alpha virt. eigenvalues -- 3.34756 3.35116 3.37021 3.38473 3.38686 Alpha virt. eigenvalues -- 3.39445 3.40395 3.40763 3.41394 3.42630 Alpha virt. eigenvalues -- 3.43878 3.44471 3.44945 3.45220 3.45610 Alpha virt. eigenvalues -- 3.46680 3.46852 3.47282 3.47492 3.48108 Alpha virt. eigenvalues -- 3.48672 3.48876 3.49837 3.50298 3.51608 Alpha virt. eigenvalues -- 3.52362 3.52911 3.53293 3.53467 3.53653 Alpha virt. eigenvalues -- 3.54754 3.55183 3.55459 3.56991 3.57476 Alpha virt. eigenvalues -- 3.58442 3.58698 3.60063 3.60654 3.61193 Alpha virt. eigenvalues -- 3.61548 3.62455 3.62687 3.63371 3.63669 Alpha virt. eigenvalues -- 3.63981 3.64238 3.65191 3.65647 3.65850 Alpha virt. eigenvalues -- 3.66112 3.66818 3.67517 3.68667 3.69143 Alpha virt. eigenvalues -- 3.69373 3.70006 3.71401 3.71812 3.72104 Alpha virt. eigenvalues -- 3.72888 3.73029 3.73766 3.74305 3.75143 Alpha virt. eigenvalues -- 3.75841 3.76418 3.76862 3.77292 3.77614 Alpha virt. eigenvalues -- 3.79454 3.80699 3.80924 3.81192 3.81927 Alpha virt. eigenvalues -- 3.82726 3.83414 3.83800 3.84958 3.85608 Alpha virt. eigenvalues -- 3.86605 3.87071 3.87329 3.88284 3.88629 Alpha virt. eigenvalues -- 3.89264 3.91066 3.91731 3.92720 3.93692 Alpha virt. eigenvalues -- 3.95129 3.95751 3.96245 3.97548 3.98370 Alpha virt. eigenvalues -- 3.98906 4.00047 4.00670 4.01995 4.03450 Alpha virt. eigenvalues -- 4.05585 4.07640 4.08636 4.09524 4.09710 Alpha virt. eigenvalues -- 4.10966 4.12484 4.13312 4.14485 4.15025 Alpha virt. eigenvalues -- 4.15654 4.15771 4.16720 4.17739 4.19497 Alpha virt. eigenvalues -- 4.20001 4.21051 4.23130 4.23897 4.24628 Alpha virt. eigenvalues -- 4.26150 4.27435 4.27734 4.29158 4.29530 Alpha virt. eigenvalues -- 4.31745 4.32950 4.35651 4.39548 4.41073 Alpha virt. eigenvalues -- 4.45269 4.46070 4.48375 4.53492 4.59650 Alpha virt. eigenvalues -- 4.60493 4.61363 4.63550 4.66616 4.68051 Alpha virt. eigenvalues -- 4.70612 4.77868 4.78737 4.81712 4.88666 Alpha virt. eigenvalues -- 4.90275 4.91281 4.91695 4.92995 4.95565 Alpha virt. eigenvalues -- 4.98143 5.05036 5.08405 5.12657 5.12721 Alpha virt. eigenvalues -- 5.14911 5.15690 5.18043 5.19465 5.20133 Alpha virt. eigenvalues -- 5.20593 5.23875 5.26577 5.27337 5.28322 Alpha virt. eigenvalues -- 5.30955 5.33319 5.37009 5.38385 5.39502 Alpha virt. eigenvalues -- 5.41444 5.44294 5.47014 5.51465 5.57636 Alpha virt. eigenvalues -- 5.63759 5.65545 5.70210 5.74394 5.78848 Alpha virt. eigenvalues -- 5.82512 5.87215 6.04636 6.07222 6.48039 Alpha virt. eigenvalues -- 6.58268 6.62639 6.75188 6.90514 6.97219 Alpha virt. eigenvalues -- 7.13620 7.28255 7.32820 7.44423 7.67904 Alpha virt. eigenvalues -- 8.19238 8.25480 8.26129 8.27366 8.27537 Alpha virt. eigenvalues -- 8.30318 8.31420 8.36048 8.36802 8.42153 Alpha virt. eigenvalues -- 8.44291 8.44948 8.46286 8.48003 8.48426 Alpha virt. eigenvalues -- 8.50327 8.52217 8.52707 8.53803 8.56690 Alpha virt. eigenvalues -- 8.56827 8.57346 8.58434 8.61406 8.63541 Alpha virt. eigenvalues -- 8.64632 8.65764 8.66833 8.67922 8.68527 Alpha virt. eigenvalues -- 8.69981 8.70599 8.70742 8.71996 8.72869 Alpha virt. eigenvalues -- 8.74064 8.74814 8.79109 8.80258 8.80875 Alpha virt. eigenvalues -- 8.82152 8.83865 8.86999 8.88112 8.89777 Alpha virt. eigenvalues -- 8.90137 8.90947 8.92831 8.95027 8.96077 Alpha virt. eigenvalues -- 8.98014 9.21580 9.24611 9.32230 9.36702 Alpha virt. eigenvalues -- 9.38726 9.43466 9.46472 9.69953 9.78233 Alpha virt. eigenvalues -- 9.97483 10.02150 17.50419 17.91948 18.02367 Alpha virt. eigenvalues -- 23.83590 23.87330 24.00962 24.04853 24.11981 Alpha virt. eigenvalues -- 24.13945 24.15196 24.15983 24.16936 24.19381 Alpha virt. eigenvalues -- 24.20368 24.21080 24.22276 24.23912 24.27999 Alpha virt. eigenvalues -- 24.30043 24.30928 24.33643 24.34183 24.38682 Alpha virt. eigenvalues -- 24.38852 24.42596 35.80140 35.82081 35.93634 Alpha virt. eigenvalues -- 35.96134 36.05932 50.45049 67.22023 67.27665 Alpha virt. eigenvalues -- 190.05109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.930976 -0.008678 0.000015 0.026775 -0.037994 -0.013626 2 F -0.008678 9.350892 0.000134 -0.001146 -0.025367 -0.002893 3 F 0.000015 0.000134 9.379435 0.002297 0.001117 0.000112 4 O 0.026775 -0.001146 0.002297 8.676672 0.030511 -0.040614 5 N -0.037994 -0.025367 0.001117 0.030511 6.700984 -0.093552 6 N -0.013626 -0.002893 0.000112 -0.040614 -0.093552 7.616899 7 N -0.000004 0.001948 0.000481 -0.001597 -0.082526 0.020287 8 N -0.203913 0.000604 -0.000016 0.084416 0.014699 0.005149 9 N 0.000057 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001229 0.000051 -0.000595 0.000888 0.048501 0.374978 11 C 0.009640 -0.036952 -0.006251 -0.015498 0.398264 -0.178890 12 C 0.521044 0.055792 0.001371 -0.029196 -0.833871 -0.674991 13 C -0.131335 -0.137442 -0.026804 0.021102 -0.145400 0.086341 14 C 0.652807 -0.048245 0.005906 -0.034954 -0.112894 -0.154195 15 C -0.306657 -0.001906 -0.003912 0.069417 0.013664 0.002019 16 C -3.243398 0.032042 0.000425 0.103498 -0.063216 -0.071404 17 C -4.577954 -0.001182 -0.000004 -0.029014 0.036419 0.012339 18 C 4.212430 0.005641 0.000030 -0.050940 -0.038809 -0.039883 19 C -0.023138 0.000000 0.000000 0.000353 0.000043 0.000191 20 C 0.490641 0.000021 -0.000001 -0.007122 -0.003532 -0.002823 21 C -0.418644 0.000022 0.000000 -0.003665 0.000369 0.000261 22 C -0.033759 0.000000 0.000000 0.000784 -0.000764 0.000035 23 C -0.063356 0.000000 0.000000 -0.000049 -0.000036 0.000901 24 C -0.068172 0.000000 0.000001 -0.003833 0.000137 0.006054 25 C 0.503292 0.000008 0.000000 0.021323 -0.000269 0.001399 26 C -0.264381 -0.028097 -0.083767 -0.109054 0.114565 0.477095 27 C 0.048201 0.016549 -0.119856 -0.053018 0.149473 0.068373 28 C 0.031706 -0.006019 0.367663 0.049801 -0.024137 -0.092379 29 C -0.014266 0.086103 -0.183756 0.041259 0.004502 0.068555 30 C -0.009235 -0.006197 0.046252 -0.025598 0.111206 -0.057931 31 C -0.208949 0.106180 0.006546 -0.058328 0.251308 0.030918 32 H -0.000047 -0.000020 -0.000102 -0.000840 0.023168 -0.018613 33 H 0.004248 0.013104 -0.000430 0.001192 -0.060011 -0.005829 34 H 0.009912 -0.000225 0.000414 0.021453 -0.067712 0.078020 35 H -0.223539 0.025003 0.000351 -0.025427 -0.028492 -0.018226 36 H -0.253163 -0.000037 0.000000 -0.001270 -0.000630 -0.000061 37 H 0.011283 0.000003 0.000000 0.000301 0.000255 0.000065 38 H 0.001174 0.000000 0.000000 0.000010 -0.000009 0.000000 39 H 0.000372 0.000000 0.000000 -0.000085 0.000046 0.000021 40 H 0.009492 0.000049 -0.000011 0.006258 0.003576 -0.003034 41 H -0.004185 -0.000435 -0.017908 -0.009217 0.006795 -0.007081 42 H -0.000156 -0.000247 -0.020096 -0.000165 -0.001286 0.000894 43 H 0.001611 -0.031047 -0.000357 -0.000500 0.001115 -0.002451 44 H -0.091166 -0.029914 -0.000065 0.000374 0.175542 0.054332 45 H -0.087058 0.000915 0.000036 0.003142 -0.081493 0.054486 46 H -0.014767 -0.001510 0.000726 0.000139 0.001440 0.000190 47 H 0.039305 -0.000168 -0.000220 0.006098 -0.001873 -0.000701 48 H -0.010976 0.001232 -0.002174 0.005417 0.005085 0.001282 7 8 9 10 11 12 1 S -0.000004 -0.203913 0.000057 -0.001229 0.009640 0.521044 2 F 0.001948 0.000604 0.000000 0.000051 -0.036952 0.055792 3 F 0.000481 -0.000016 0.000000 -0.000595 -0.006251 0.001371 4 O -0.001597 0.084416 0.000000 0.000888 -0.015498 -0.029196 5 N -0.082526 0.014699 0.000000 0.048501 0.398264 -0.833871 6 N 0.020287 0.005149 0.000000 0.374978 -0.178890 -0.674991 7 N 6.806185 0.000186 0.000000 0.342199 0.316415 0.084812 8 N 0.000186 7.547061 -0.000011 0.001150 0.008372 0.116876 9 N 0.000000 -0.000011 6.442029 0.000000 0.000000 0.000004 10 C 0.342199 0.001150 0.000000 5.255831 -0.382484 -0.083338 11 C 0.316415 0.008372 0.000000 -0.382484 6.261169 -0.989634 12 C 0.084812 0.116876 0.000004 -0.083338 -0.989634 15.128697 13 C 0.038609 0.091864 -0.000014 -0.085644 0.120889 -2.128907 14 C 0.002686 -0.454666 0.000027 -0.026559 -0.151847 1.210781 15 C -0.000049 0.145208 0.000000 0.004164 -0.000711 -0.255060 16 C 0.003607 0.121994 -0.000150 -0.015935 -0.059656 0.348951 17 C -0.000418 0.050991 0.000545 0.005939 -0.000925 -0.303400 18 C 0.000080 -0.151930 -0.001676 -0.008493 0.006780 0.215757 19 C 0.000000 0.003296 0.110476 0.000044 -0.000019 -0.001397 20 C 0.000026 -0.192259 0.038987 -0.001801 0.000028 -0.007142 21 C -0.000018 -0.080599 0.004503 -0.000134 0.000304 -0.042508 22 C 0.000002 -0.029318 -0.033061 -0.000101 -0.000028 0.001851 23 C -0.000002 0.044153 0.571380 0.000068 -0.000026 -0.004639 24 C -0.000006 0.034093 0.001467 0.001490 -0.000465 -0.026356 25 C 0.000016 0.219301 -0.006069 -0.000082 0.000599 0.035113 26 C 0.012539 0.118869 -0.000003 0.080870 0.116167 -2.578284 27 C -0.029739 0.003694 0.000000 0.040597 0.123458 -1.487531 28 C 0.016146 0.001002 0.000000 -0.050950 -0.067805 0.724489 29 C 0.005005 0.003338 0.000000 0.020233 0.057540 -0.436264 30 C -0.032700 -0.014392 0.000000 0.009638 0.100819 -0.448957 31 C -0.011315 -0.000564 0.000000 0.037739 0.050043 -1.238682 32 H 0.000197 -0.000210 0.000000 0.354201 -0.040710 0.014948 33 H 0.021155 -0.000386 0.000000 -0.037737 0.311854 0.146215 34 H 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-0.001510 -0.000168 0.001232 3 F -0.000357 -0.000065 0.000036 0.000726 -0.000220 -0.002174 4 O -0.000500 0.000374 0.003142 0.000139 0.006098 0.005417 5 N 0.001115 0.175542 -0.081493 0.001440 -0.001873 0.005085 6 N -0.002451 0.054332 0.054486 0.000190 -0.000701 0.001282 7 N -0.001404 -0.011409 0.007575 0.000106 0.000001 0.000018 8 N -0.000122 0.024482 -0.026635 -0.007757 -0.011617 0.018813 9 N 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 10 C 0.000565 0.014648 -0.035921 -0.000630 -0.000207 0.001159 11 C 0.003370 0.013152 -0.009005 0.003137 -0.000746 -0.007126 12 C 0.008253 -0.264087 0.254624 -0.024806 0.004964 0.000369 13 C -0.000263 -0.077512 0.166598 0.094883 -0.069107 0.034490 14 C -0.001741 -0.032278 -0.065939 -0.056249 0.005466 -0.152120 15 C 0.000415 0.079096 -0.070481 0.264026 0.445273 0.482849 16 C -0.003089 0.048144 0.067633 -0.045433 0.006806 -0.113918 17 C -0.000508 0.082478 0.002731 -0.001478 -0.009175 -0.012323 18 C 0.000069 -0.134945 -0.049439 -0.055964 -0.006996 -0.009627 19 C 0.000000 0.000171 0.002111 0.000311 -0.000151 0.000017 20 C -0.000031 -0.007377 0.008045 -0.003692 0.000606 -0.001931 21 C -0.000018 -0.003277 -0.002319 0.001869 -0.000392 -0.000630 22 C -0.000001 -0.001188 -0.001402 0.000976 0.000389 -0.000121 23 C 0.000000 0.000293 0.008287 0.001531 -0.000981 0.000154 24 C 0.000001 0.004639 0.001011 -0.001430 -0.001500 0.000925 25 C 0.000042 -0.002521 0.001577 0.004294 -0.002163 0.003887 26 C 0.000640 0.126976 0.014289 0.079986 -0.032688 0.025081 27 C 0.009974 -0.009607 0.036830 0.047456 -0.015482 0.032602 28 C -0.009811 -0.054326 0.008503 0.019901 0.000203 -0.029767 29 C -0.111112 0.019539 0.003162 0.003828 0.001020 0.010638 30 C 0.365502 0.042891 -0.033883 -0.021218 0.006369 0.019105 31 C 0.028952 0.200035 -0.018393 -0.008608 -0.006026 0.063513 32 H 0.000062 0.002225 -0.004960 -0.000028 -0.000014 0.000008 33 H -0.004194 -0.035398 0.016593 0.000044 0.000097 -0.001737 34 H -0.000518 -0.000019 0.028732 0.002668 0.003285 0.000568 35 H -0.006478 -0.031277 0.008230 -0.006105 -0.011201 -0.027703 36 H -0.000011 0.001321 -0.003101 -0.001448 0.001764 -0.000898 37 H 0.000000 0.000242 0.000056 0.000634 -0.000593 0.000131 38 H 0.000000 -0.000009 -0.000275 -0.000056 0.000055 -0.000008 39 H 0.000000 0.000053 -0.000446 0.000256 0.000000 0.000000 40 H -0.000002 -0.000525 -0.004621 -0.004418 0.000316 0.000557 41 H 0.002138 0.002989 -0.004320 -0.001766 0.000129 0.000656 42 H 0.011277 0.000198 -0.000230 -0.000004 0.000098 -0.000785 43 H 0.409964 -0.000757 0.000043 0.000293 -0.000020 -0.000389 44 H -0.000757 0.595583 -0.090470 0.000428 -0.000536 0.006180 45 H 0.000043 -0.090470 0.584356 0.005583 -0.002783 -0.000049 46 H 0.000293 0.000428 0.005583 0.436270 -0.000690 -0.012784 47 H -0.000020 -0.000536 -0.002783 -0.000690 0.345168 0.019452 48 H -0.000389 0.006180 -0.000049 -0.012784 0.019452 0.423474 Mulliken charges: 1 1 S -1.191236 2 F -0.328567 3 F -0.346984 4 O -0.672347 5 N 0.611089 6 N -0.482020 7 N -0.510101 8 N -0.431901 9 N -0.124920 10 C 0.129871 11 C 0.087520 12 C -1.135244 13 C -0.184876 14 C -0.370299 15 C -1.046068 16 C 2.013279 17 C 1.203653 18 C -1.019782 19 C -1.415174 20 C 0.435791 21 C -0.208677 22 C -0.486708 23 C 1.295684 24 C -0.563717 25 C -0.316962 26 C 0.341286 27 C -0.460392 28 C 0.066087 29 C -0.150838 30 C -0.332124 31 C 0.285072 32 H 0.262833 33 H 0.225699 34 H 0.475472 35 H 0.317319 36 H 0.281510 37 H 0.271591 38 H 0.326575 39 H 0.333042 40 H 0.307846 41 H 0.358942 42 H 0.311063 43 H 0.330535 44 H 0.382655 45 H 0.308088 46 H 0.299866 47 H 0.289168 48 H 0.227404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.191236 2 F -0.328567 3 F -0.346984 4 O -0.196875 5 N 0.611089 6 N -0.482020 7 N -0.510101 8 N -0.431901 9 N -0.124920 10 C 0.392704 11 C 0.313219 12 C -0.444501 13 C -0.184876 14 C -0.052980 15 C -0.229630 16 C 2.013279 17 C 1.485163 18 C -1.019782 19 C -1.415174 20 C 0.435791 21 C 0.062913 22 C -0.160133 23 C 1.295684 24 C -0.230675 25 C -0.009116 26 C 0.341286 27 C -0.101451 28 C 0.066087 29 C 0.160225 30 C -0.001590 31 C 0.285072 Electronic spatial extent (au): = 100267.0408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.8901 Y= 1.1663 Z= -2.3678 Tot= 12.1796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.2842 YY= -195.9530 ZZ= -234.5454 XY= -94.1735 XZ= -90.1375 YZ= 11.5643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6434 YY= 13.9745 ZZ= -24.6179 XY= -94.1735 XZ= -90.1375 YZ= 11.5643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.8009 YYY= -5211.9462 ZZZ= -4019.4606 XYY= -965.7060 XXY= -1641.9065 XXZ= -1202.8452 XZZ= -1015.6227 YZZ= -1432.1164 YYZ= -1006.3743 XYZ= -539.3986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3716.4150 YYYY= -97104.5363 ZZZZ= -61349.1118 XXXY= -2009.8702 XXXZ= -2558.8001 YYYX= -11264.3160 YYYZ= -25043.1898 ZZZX= -12518.4487 ZZZY= -22946.0273 XXYY= -15677.8354 XXZZ= -10835.8736 YYZZ= -20257.4999 XXYZ= -8165.4172 YYXZ= -4660.9710 ZZXY= -5264.9049 N-N= 3.124966712336D+03 E-N=-1.045783354155D+04 KE= 1.789524978796D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\11-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=water)\\gaussian input\\0,1\S,0,-2.8869,8.129517,6 .745625\F,0,-1.803683,10.944204,2.983904\F,0,2.403655,9.334342,-0.0439 59\O,0,1.181824,8.338009,4.481648\N,0,1.081865,11.298289,4.955439\N,0, 2.368095,11.070647,5.328719\N,0,2.212202,12.971903,4.085561\N,0,-0.464 751,7.308177,6.530999\N,0,3.550937,3.943635,12.081636\C,0,2.993943,12. 105538,4.782963\C,0,1.014902,12.422706,4.212823\C,0,0.031088,10.340006 ,5.217708\C,0,0.05067,9.142764,4.231499\C,0,-1.260831,8.311906,4.41481 3\C,0,-1.271877,7.087929,3.500171\C,0,-1.414374,7.890195,5.846324\C,0, -2.15264,7.395582,8.107203\C,0,-0.859918,7.023089,7.821074\C,0,2.79933 3,4.469262,11.356407\C,0,0.075486,6.369993,8.737884\C,0,-0.233507,6.20 5086,10.097826\C,0,0.652614,5.582698,10.958854\C,0,1.882746,5.108485,1 0.474408\C,0,2.204291,5.269781,9.118024\C,0,1.308317,5.893217,8.265747 \C,0,0.169267,9.635942,2.799248\C,0,1.246837,9.248832,2.000863\C,0,1.3 5202,9.726247,0.703378\C,0,0.420178,10.58951,0.147582\C,0,-0.655294,10 .987967,0.93447\C,0,-0.75808,10.509353,2.230297\H,0,4.060026,12.241313 ,4.904392\H,0,0.081989,12.795593,3.811418\H,0,1.013592,7.887671,5.3293 76\H,0,-2.103745,8.960607,4.156498\H,0,-2.707976,7.267884,9.025164\H,0 ,-1.174143,6.576235,10.492187\H,0,0.404227,5.462996,12.007881\H,0,3.15 355,4.90337,8.741988\H,0,1.555098,6.012141,7.216389\H,0,1.997531,8.578 566,2.39971\H,0,0.537314,10.9415,-0.870665\H,0,-1.410812,11.667835,0.5 57746\H,0,-0.919782,10.87363,5.161605\H,0,0.156324,9.96678,6.236823\H, 0,-0.409563,6.450214,3.70884\H,0,-2.180967,6.501495,3.650791\H,0,-1.23 0436,7.390369,2.450679\\Version=ES64L-G09RevD.01\HF=-1795.6643345\RMSD =6.689e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 1 days 8 hours 1 minutes 45.9 seconds. File lengths (MBytes): RWF= 2016 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 11 18:07:57 2024.