Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_acetonitrile_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-19190.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= 19192. 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 7-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=aceto nitrile) ---------------------------------------------------------------------- 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=-53/1,2,8,3; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.89163 8.11665 6.73358 F -1.79123 10.94792 2.99526 F 2.39888 9.33249 -0.0537 O 1.18518 8.32235 4.47324 N 1.08563 11.29165 4.95272 N 2.37826 11.06095 5.30246 N 2.19769 12.98743 4.10269 N -0.46506 7.30566 6.52815 N 3.54575 3.96384 12.09543 C 2.99255 12.10931 4.7696 C 1.00403 12.4317 4.2359 C 0.04284 10.32612 5.22062 C 0.05735 9.13333 4.22839 C -1.25742 8.30631 4.40877 C -1.2708 7.08327 3.49291 C -1.41427 7.88399 5.83989 C -2.15884 7.3876 8.09861 C -0.86375 7.02003 7.81699 C 2.79351 4.48513 11.36761 C 0.0712 6.37178 8.7377 C -0.23965 6.21209 10.09787 C 0.64594 5.59418 10.96261 C 1.87744 5.11972 10.48171 C 2.20106 5.27624 9.12524 C 1.30555 5.89506 8.26918 C 0.17606 9.63322 2.79845 C 1.24905 9.24423 1.99502 C 1.35178 9.72615 0.69889 C 0.42167 10.5956 0.1498 C -0.6493 10.99598 0.94188 C -0.74959 10.51273 2.23611 H 4.05998 12.24575 4.87754 H 0.06472 12.8115 3.85673 H 1.01802 7.87217 5.32105 H -2.09807 8.95747 4.1497 H -2.71651 7.25824 9.01493 H -1.18106 6.58427 10.48939 H 0.3962 5.4785 12.01178 H 3.15151 4.90985 8.75212 H 1.55388 6.01061 7.21981 H 1.99785 8.56892 2.38896 H 0.53694 10.95089 -0.86753 H -1.40317 11.68045 0.57025 H -0.91172 10.85437 5.17773 H 0.18164 9.94852 6.23637 H -0.41019 6.44331 3.70153 H -2.18141 6.49896 3.64239 H -1.22786 7.38653 2.44366 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891632 8.116652 6.733576 2 9 0 -1.791229 10.947922 2.995258 3 9 0 2.398877 9.332494 -0.053703 4 8 0 1.185183 8.322354 4.473241 5 7 0 1.085633 11.291650 4.952718 6 7 0 2.378260 11.060947 5.302455 7 7 0 2.197690 12.987431 4.102688 8 7 0 -0.465060 7.305663 6.528152 9 7 0 3.545752 3.963835 12.095429 10 6 0 2.992554 12.109311 4.769598 11 6 0 1.004027 12.431702 4.235897 12 6 0 0.042839 10.326116 5.220622 13 6 0 0.057348 9.133334 4.228387 14 6 0 -1.257421 8.306310 4.408768 15 6 0 -1.270799 7.083270 3.492910 16 6 0 -1.414270 7.883987 5.839889 17 6 0 -2.158838 7.387603 8.098609 18 6 0 -0.863749 7.020028 7.816988 19 6 0 2.793506 4.485131 11.367609 20 6 0 0.071203 6.371776 8.737698 21 6 0 -0.239646 6.212090 10.097872 22 6 0 0.645941 5.594180 10.962614 23 6 0 1.877438 5.119719 10.481713 24 6 0 2.201057 5.276237 9.125236 25 6 0 1.305548 5.895059 8.269178 26 6 0 0.176060 9.633219 2.798445 27 6 0 1.249050 9.244226 1.995019 28 6 0 1.351783 9.726150 0.698893 29 6 0 0.421669 10.595599 0.149795 30 6 0 -0.649296 10.995977 0.941877 31 6 0 -0.749586 10.512730 2.236108 32 1 0 4.059984 12.245754 4.877539 33 1 0 0.064717 12.811495 3.856734 34 1 0 1.018017 7.872166 5.321048 35 1 0 -2.098065 8.957472 4.149705 36 1 0 -2.716512 7.258244 9.014935 37 1 0 -1.181063 6.584272 10.489391 38 1 0 0.396199 5.478496 12.011781 39 1 0 3.151514 4.909854 8.752124 40 1 0 1.553877 6.010611 7.219810 41 1 0 1.997849 8.568915 2.388958 42 1 0 0.536943 10.950890 -0.867530 43 1 0 -1.403168 11.680454 0.570247 44 1 0 -0.911718 10.854370 5.177731 45 1 0 0.181635 9.948522 6.236371 46 1 0 -0.410191 6.443305 3.701532 47 1 0 -2.181406 6.498962 3.642385 48 1 0 -1.227862 7.386526 2.443662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816845 0.000000 3 F 8.691082 5.427961 0.000000 4 O 4.666031 4.235218 4.794440 0.000000 5 N 5.391726 3.496589 5.534180 3.009406 0.000000 6 N 6.203930 4.766610 5.628179 3.100148 1.358832 7 N 7.519791 4.614919 5.538468 4.788050 2.198839 8 N 2.566740 5.244627 7.458619 2.824822 4.557931 9 N 9.350683 12.652033 13.331888 9.092124 10.524608 10 C 7.377139 5.232751 5.597088 4.206597 2.082895 11 C 6.327260 3.399153 5.472784 4.120181 1.349152 12 C 3.972642 2.950033 5.861459 2.424580 1.446184 13 C 4.000762 2.868898 4.884539 1.410551 2.498070 14 C 2.848043 3.043202 5.859626 2.443507 3.833802 15 C 3.767877 3.931163 5.577096 2.920313 5.039273 16 C 1.742242 4.197823 7.167474 2.969351 4.318420 17 C 1.712254 6.233394 9.540207 5.019913 5.972002 18 C 2.547288 6.287897 8.828364 4.132169 5.500081 19 C 8.184314 11.527520 12.413663 8.052533 9.507700 20 C 3.979885 7.575314 9.564133 4.819886 6.289698 21 C 4.688163 8.676557 10.943181 6.174126 7.350572 22 C 6.063172 9.903591 11.764651 7.060147 8.292970 23 C 6.765661 10.172221 11.358449 6.843816 8.324030 24 C 6.302656 9.256511 10.037195 5.652600 7.405354 25 C 4.990979 7.933201 9.070925 4.507259 6.338017 26 C 5.214975 2.374322 3.628512 2.354068 2.866812 27 C 6.393011 3.625790 2.350990 2.644903 3.600921 28 C 7.550792 4.079772 1.348248 4.030397 4.540556 29 C 7.776202 3.621838 2.355037 4.943964 4.898306 30 C 6.845609 2.350041 3.612439 4.794174 4.379982 31 C 5.527818 1.360412 4.068048 3.680468 3.369676 32 H 8.295741 6.282041 5.963515 4.880677 3.124537 33 H 6.249622 2.767595 5.730905 4.667752 2.133865 34 H 4.164176 4.770895 5.738230 0.974367 3.439929 35 H 2.830745 2.321376 6.166990 3.359727 4.028542 36 H 2.443794 7.120841 10.616492 6.081327 6.872138 37 H 4.402315 8.693433 11.468458 6.694334 7.612625 38 H 6.754935 10.770197 12.823413 8.095654 9.170521 39 H 7.132861 9.696931 9.882752 5.815536 7.709129 40 H 4.943115 7.308462 8.040704 3.608841 5.766137 41 H 6.556468 4.514907 2.590457 2.250656 3.849453 42 H 8.807091 4.510158 2.597753 5.987758 5.855977 43 H 7.273433 2.562786 4.511959 5.762791 5.054834 44 H 3.719652 2.354884 6.375268 3.362202 2.057002 45 H 3.612192 3.923749 6.697812 2.600030 2.066149 46 H 4.260391 4.764206 5.508182 2.582940 5.225840 47 H 3.560450 4.512677 6.532148 3.917780 5.946459 48 H 4.658817 3.647627 4.814235 3.289035 5.186291 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867131 6.727228 0.000000 9 N 9.893257 12.129570 7.632103 0.000000 10 C 1.326786 1.359291 6.174353 10.969166 0.000000 11 C 2.214731 1.323409 5.804216 11.829513 2.083990 12 C 2.449666 3.602188 3.330275 10.000599 3.476209 13 C 3.202491 4.410321 2.983657 10.039075 4.214829 14 C 4.648105 5.826180 2.474049 10.050488 5.714482 15 C 5.693154 6.874690 3.148233 10.340859 6.713211 16 C 4.976464 6.489165 1.307350 8.893885 6.198305 17 C 6.472804 8.142776 2.311262 7.761385 7.740393 18 C 5.758691 7.666703 1.378999 6.862148 7.075200 19 C 8.955438 11.199249 6.480278 1.169336 10.084716 20 C 6.253937 8.352973 2.458011 5.398614 7.563030 21 C 7.304853 9.369530 3.740269 4.834679 8.579909 22 C 8.057535 10.204248 4.881388 3.514285 9.290155 23 C 7.897704 10.133875 5.088840 2.592956 9.095391 24 C 6.935988 9.202636 4.239292 3.514634 8.141803 25 C 6.052979 8.273892 2.855876 4.836149 7.328709 26 C 3.627418 4.127805 4.442889 11.398713 4.236639 27 C 3.938873 4.399292 5.219722 11.626506 4.352793 28 C 4.901849 4.789294 6.568100 12.957577 4.994219 29 C 5.531248 4.949795 7.231418 14.015647 5.499396 30 C 5.308951 4.697014 6.697673 13.836588 5.399447 31 C 4.414346 4.277231 5.365433 12.591432 4.792834 32 H 2.100599 2.149097 6.899641 10.997843 1.081515 33 H 3.241452 2.154303 6.142583 12.580731 3.146206 34 H 3.466833 5.389060 1.994378 8.219290 4.707047 35 H 5.078477 5.890356 3.324483 10.950964 6.019365 36 H 7.362049 9.005728 3.354903 7.717417 8.610991 37 H 7.720991 9.654346 4.089557 5.638158 8.981156 38 H 8.950273 11.053652 5.843842 3.495837 10.156672 39 H 7.094652 9.368793 4.874993 3.496865 8.229092 40 H 5.464591 7.668570 2.496329 5.650533 6.728111 41 H 3.852713 4.743426 4.979423 10.854416 4.380786 42 H 6.439820 5.622157 8.305890 15.030309 6.256930 43 H 6.089070 5.210807 7.450871 14.726433 6.094328 44 H 3.298816 3.920980 3.823148 10.733269 4.121261 45 H 2.633410 4.225168 2.736431 9.025648 3.836886 46 H 5.626814 7.056030 2.955749 9.604934 6.695003 47 H 6.660187 7.841466 3.453152 10.520511 7.714693 48 H 5.888818 6.771773 4.155895 11.298620 6.747339 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431543 1.551602 0.000000 14 C 4.707748 2.535626 1.563689 0.000000 15 C 5.859402 3.902138 2.551012 1.528006 0.000000 16 C 5.394688 2.910439 2.514650 1.500355 2.483957 17 C 7.096985 4.665303 4.789329 3.907877 4.700393 18 C 6.752704 4.300376 4.265271 3.664077 4.343655 19 C 10.826428 8.914523 8.947672 8.912737 9.234706 20 C 7.606515 5.292205 5.287748 4.924155 5.460311 21 C 8.636727 6.386907 6.562981 6.147156 6.741495 22 C 9.598367 7.464946 7.630325 7.343796 7.854156 23 C 9.655991 7.625707 7.650223 7.540714 7.912667 24 C 8.748668 6.738338 6.591799 6.586918 6.858735 25 C 7.686740 5.524708 5.326577 5.223572 5.555371 26 C 3.253199 2.522855 1.519445 2.531540 3.012959 27 C 3.904046 3.609702 2.533848 3.603924 3.641847 28 C 4.466693 4.745453 3.805827 4.752585 4.655028 29 C 4.517371 5.092094 4.348087 5.118500 5.135886 30 C 3.955420 4.385821 3.843167 4.429837 4.712039 31 C 3.279751 3.093556 2.554027 3.137935 3.689500 32 H 3.128123 4.465442 5.111717 6.634287 7.548886 33 H 1.081809 2.835098 3.696897 4.727524 5.893092 34 H 4.686909 2.642523 1.925445 2.489649 3.033665 35 H 4.658399 2.757448 2.164006 1.094444 2.151367 36 H 7.965317 5.605593 5.841344 4.944104 5.710820 37 H 8.835906 6.577177 6.872521 6.320223 7.014827 38 H 10.448966 8.351295 8.605457 8.278695 8.827533 39 H 9.032508 7.174347 6.919237 7.059700 7.206936 40 H 7.101865 4.990348 4.575982 4.590816 4.797830 41 H 4.395451 3.863695 2.732693 3.839971 3.756316 42 H 5.334411 6.140039 5.431564 6.168701 6.102446 43 H 4.449264 5.054815 4.690727 5.112762 5.449182 44 H 2.654262 1.091820 2.191417 2.683920 4.145932 45 H 3.293085 1.092514 2.170709 2.847433 4.224430 46 H 6.176282 4.193935 2.780724 2.165357 1.092577 47 H 6.759929 4.699490 3.506470 2.169700 1.092229 48 H 5.800624 4.238794 2.808620 2.169912 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605787 5.692814 0.000000 20 C 3.590363 2.532474 1.463582 4.229278 0.000000 21 C 4.722859 3.010346 2.498940 3.714112 1.404350 22 C 5.977457 4.391546 3.769240 2.450724 2.425949 23 C 6.326377 5.207111 4.269197 1.423620 2.805659 24 C 5.537549 4.951819 3.761031 2.450527 2.426246 25 C 4.153876 3.776076 2.485132 3.715130 1.403701 26 C 3.852187 6.211785 5.752890 10.333654 6.776631 27 C 4.870991 7.232881 6.580752 10.624489 7.423073 28 C 6.121638 8.517574 7.930886 11.973652 8.804209 29 C 6.565111 8.951754 8.557035 12.992412 9.576825 30 C 5.853220 8.155850 7.944892 12.764791 9.092699 31 C 4.509915 6.791269 6.584696 11.500859 7.751894 32 H 7.065309 8.523536 7.758332 10.195697 8.081758 33 H 5.513678 7.235766 7.077199 11.540705 8.080460 34 H 2.487038 4.247594 3.239892 7.154388 3.849821 35 H 2.115814 4.249944 4.327377 9.799359 5.695720 36 H 3.488310 1.080457 2.219134 6.601934 2.938374 37 H 4.833375 2.705037 2.726226 4.579832 2.163736 38 H 6.867054 5.048348 4.643283 2.673726 3.409280 39 H 6.178427 5.896284 4.631377 2.673821 3.409654 40 H 3.771421 4.056186 2.687091 4.589990 2.152382 41 H 4.901082 7.160563 6.328610 9.895784 6.988983 42 H 7.629063 10.017779 9.635064 14.021296 10.651085 43 H 6.494799 8.699186 8.632833 13.637000 9.852060 44 H 3.084508 4.701628 4.655122 9.623434 5.808024 45 H 2.639397 3.937518 3.488159 7.937261 4.365999 46 H 2.767004 4.825324 4.180347 8.536209 5.059627 47 H 2.708471 4.544021 4.408519 9.406612 5.572489 48 H 3.437524 5.731068 5.398104 10.209129 6.506318 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413017 1.404622 0.000000 24 C 2.789063 2.428051 1.403302 0.000000 25 C 2.415006 2.789302 2.413197 1.384815 0.000000 26 C 8.072086 9.120761 9.071878 7.944318 6.721496 27 C 8.778741 9.700739 9.456765 8.215306 7.112326 28 C 10.159826 11.086720 10.825853 9.566935 8.484610 29 C 10.891131 11.915601 11.783593 10.583968 9.423412 30 C 10.338551 11.457409 11.485785 10.383030 9.139481 31 C 8.975683 10.113928 10.196854 9.142606 7.870476 32 H 9.063321 9.639879 9.324733 8.370944 7.708532 33 H 9.088266 10.144998 10.312115 9.439342 8.297374 34 H 5.211105 6.095484 5.911601 4.755027 3.561334 35 H 6.809665 8.078182 8.404005 7.535904 6.158978 36 H 2.898630 4.227133 5.275330 5.303113 4.311774 37 H 1.085390 2.131236 3.391077 3.874353 3.404056 38 H 2.146044 1.084668 2.159606 3.410361 3.873954 39 H 3.873864 3.410640 2.158423 1.084812 2.147430 40 H 3.397140 3.873802 3.396821 2.142147 1.084524 41 H 8.365905 9.175199 8.797962 7.500698 6.496597 42 H 11.970771 12.986860 12.829840 11.611474 10.470512 43 H 11.046829 12.216500 12.330563 11.277955 10.004073 44 H 6.797811 7.972501 8.294446 7.509176 6.250446 45 H 5.389767 6.443077 6.649512 5.852679 4.671836 46 H 6.402789 7.386457 7.277086 6.131658 4.909962 47 H 6.747299 7.899258 8.071737 7.124794 5.825012 48 H 7.806587 8.904841 8.910194 7.800913 6.525280 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828753 2.432205 1.386565 0.000000 30 C 2.446460 2.789526 2.382398 1.390921 0.000000 31 C 1.395200 2.379448 2.719833 2.394036 1.385142 32 H 5.121800 5.021896 5.580667 6.189662 6.263282 33 H 3.351688 4.194524 4.598679 4.333475 3.507465 34 H 3.189628 3.605329 4.991290 5.874911 5.631631 35 H 2.730235 3.991000 4.939678 5.003179 4.067505 36 H 7.256185 8.303555 9.581135 9.978819 9.133362 37 H 8.383824 9.226872 10.589644 11.205657 10.530952 38 H 10.109191 10.735157 12.121763 12.918673 12.412833 39 H 8.161483 8.250128 9.554594 10.666762 10.605989 40 H 5.879637 6.152042 7.507891 8.502301 8.313861 41 H 2.149264 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083730 2.164059 43 H 3.413209 3.872911 3.380179 2.164190 1.083947 44 H 2.887122 4.170268 5.143569 5.208169 4.246337 45 H 3.452359 4.429952 5.664129 6.125580 5.460703 46 H 3.366721 3.675653 4.785130 5.527058 5.329136 47 H 4.011664 4.692368 5.618035 5.979684 5.464728 48 H 2.672919 3.128486 3.895206 4.275620 3.951991 31 32 33 34 35 31 C 0.000000 32 H 5.754346 0.000000 33 H 2.928112 4.162243 0.000000 34 H 4.428753 5.345890 5.239272 0.000000 35 H 2.810530 7.018840 4.429103 3.501414 0.000000 36 H 7.772578 9.376257 8.073467 5.288517 5.190406 37 H 9.150718 9.540117 9.182724 5.762499 6.831148 38 H 11.055321 10.493641 10.972126 7.133178 8.951920 39 H 9.437651 8.345847 9.794340 5.009929 8.069916 40 H 7.100162 7.116447 7.731746 2.712532 5.607692 41 H 3.369003 4.895363 4.887827 3.169019 4.475234 42 H 3.388172 6.862529 5.099365 6.928815 6.007464 43 H 2.136783 6.979854 3.772922 6.552504 4.550828 44 H 2.965830 5.171449 2.555151 3.554991 2.462210 45 H 4.145794 4.708003 3.724642 2.418389 3.245518 46 H 4.338534 7.418482 6.387759 2.589257 3.061178 47 H 4.487545 8.573574 6.703662 3.865217 2.511691 48 H 3.169381 7.582689 5.753071 3.682278 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232904 0.000000 38 H 4.673067 2.455233 0.000000 39 H 6.325957 4.959133 4.305866 0.000000 40 H 4.797425 4.301063 4.958463 2.472265 0.000000 41 H 8.236907 8.925318 10.233020 7.430313 5.484447 42 H 11.040096 12.288147 13.994412 11.656236 9.531295 43 H 9.622555 11.153915 13.138139 11.555486 9.225396 44 H 5.559994 6.820558 8.792890 8.038869 5.806139 45 H 4.832936 5.591360 7.306335 6.366896 4.284547 46 H 5.849401 6.832946 8.404841 6.367550 4.052538 47 H 5.452260 6.920221 8.816586 7.554782 5.195074 48 H 6.739003 8.085763 9.890756 8.069048 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633157 6.217163 4.706681 0.000000 45 H 4.472643 7.183063 6.133201 1.771073 0.000000 46 H 3.469831 6.487813 6.182126 4.678481 4.366029 47 H 4.829281 6.895536 6.073841 4.789465 4.920588 48 H 3.436022 5.175251 4.688095 4.427304 4.789065 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772142 1.770297 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): 0.2417265 0.0696943 0.0646244 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 3124.8542511210 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= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.12D-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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3642 3544. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3651 3486. Error on total polarization charges = 0.01689 SCF Done: E(RM06L) = -1795.66391816 A.U. after 17 cycles NFock= 17 Conv=0.68D-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 0.12165734D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3642 3544. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3651 3486. 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 9 New state 8 was old state 6 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 7 was old state 8 New state 8 was old state 7 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 158 NMult 151 NNew 7 Iteration 12 Dimension 166 NMult 158 NNew 8 Iteration 13 Dimension 169 NMult 166 NNew 3 *********************************************************************** 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 -0.4071 0.2671 -0.3340 0.3486 0.0308 2 -1.2498 0.9192 -1.2430 3.9521 0.3688 3 1.0070 -0.7956 1.1115 2.8826 0.2841 4 -0.3390 -0.1598 0.5487 0.4416 0.0462 5 0.3237 -0.3129 0.5152 0.4681 0.0494 6 -0.0656 -0.0115 0.0848 0.0116 0.0013 7 -0.0008 -0.1475 0.1489 0.0439 0.0048 8 -0.0198 0.0134 -0.0110 0.0007 0.0001 9 0.0046 -0.0920 0.0308 0.0094 0.0011 10 -0.1867 -0.0891 0.1276 0.0591 0.0067 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0513 -0.0337 0.0421 0.0055 0.0279 2 0.1667 -0.1226 0.1658 0.0703 0.3350 3 -0.1419 0.1121 -0.1568 0.0573 0.2583 4 0.0510 0.0237 -0.0825 0.0100 0.0424 5 -0.0488 0.0472 -0.0779 0.0107 0.0450 6 0.0101 0.0018 -0.0131 0.0003 0.0011 7 -0.0001 0.0227 -0.0232 0.0011 0.0043 8 0.0032 -0.0021 0.0017 0.0000 0.0001 9 -0.0009 0.0144 -0.0052 0.0002 0.0009 10 0.0306 0.0146 -0.0209 0.0016 0.0062 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.0781 0.8417 -0.6033 2 4.0169 2.7774 -1.9474 3 -3.7021 -2.3723 1.6738 4 -1.6217 0.0361 -0.8787 5 -1.7295 -0.9132 0.5487 6 -0.2277 0.1643 -0.1640 7 -0.4776 0.1199 0.0453 8 0.0621 0.0562 -0.0404 9 -0.3219 -0.1437 -0.0764 10 -0.5810 -0.0141 -0.5402 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0142 -0.8134 1.4297 0.5933 0.9038 -0.0725 2 0.0192 -3.0180 5.3352 1.8556 3.0107 0.0076 3 -0.0662 2.7864 -4.9735 -1.5340 -2.6057 -0.1063 4 -0.2554 0.8838 -1.3893 0.7876 0.7765 -1.2071 5 -0.0910 1.1944 -2.2609 -0.4823 -0.9315 -0.2794 6 -0.0223 0.0554 0.0447 0.1678 0.0555 -0.3016 7 -0.0432 0.8035 -0.0444 -0.0142 0.0466 -0.3492 8 0.0191 -0.0311 0.0608 0.0449 0.0566 -0.0286 9 -0.0943 0.4117 -0.0858 0.0251 -0.0499 0.1232 10 -0.3560 0.5836 0.1223 0.6209 0.4771 -0.3382 <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 4.4668 3.1168 0.5557 2.7131 89.22 2 33.8543 101.5610 -104.7632 10.2174 89.75 3 10.1477 90.1281 -113.4891 -4.4044 90.14 4 -22.5481 -15.5812 -4.3480 -14.1591 92.93 5 -9.6193 39.7275 -36.3476 -2.0798 90.38 6 0.3117 -2.1823 2.4774 0.2023 88.52 7 2.0525 -2.7607 8.2530 2.5149 83.79 8 0.0182 -0.0782 0.1299 0.0233 90.00 9 -2.2722 1.4728 -5.0452 -1.9482 104.58 10 -18.4563 -7.9399 -1.3409 -9.2457 102.19 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) 1 310.3813 -158.9962 -142.4919 2.9644 2 3550.2647 -1805.3643 -1711.7603 11.0467 3 2636.3028 -1334.7572 -1315.6655 -4.7066 4 -388.7665 4.0821 340.9956 -14.5629 5 395.9389 -202.0509 -199.8920 -2.0013 6 -10.5660 1.3337 9.8351 0.2009 7 -0.2638 12.5023 -4.7694 2.4897 8 0.8706 -0.5323 -0.3146 0.0079 9 1.0480 -9.3536 1.6646 -2.2137 10 -76.6939 -0.8904 48.7489 -9.6118 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0209 -0.0090 -0.0141 0.0439 0.0293 2 -0.2083 -0.1127 -0.2061 0.5272 0.3515 3 -0.1429 -0.0892 -0.1742 0.4063 0.2709 4 -0.0173 -0.0038 -0.0453 0.0664 0.0442 5 -0.0158 -0.0148 -0.0401 0.0707 0.0471 6 -0.0007 0.0000 -0.0011 0.0018 0.0012 7 0.0000 -0.0034 -0.0035 0.0068 0.0045 8 -0.0001 0.0000 0.0000 0.0001 0.0001 9 0.0000 -0.0013 -0.0002 0.0015 0.0010 10 -0.0057 -0.0013 -0.0027 0.0097 0.0064 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.6010 eV 344.31 nm f=0.0308 =0.000 112 -> 114 0.64095 113 -> 114 0.29356 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.53158567 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 3.8086 eV 325.54 nm f=0.3688 =0.000 111 -> 114 0.34122 112 -> 114 -0.27534 113 -> 114 0.53802 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0222 eV 308.25 nm f=0.2841 =0.000 111 -> 114 0.61294 112 -> 114 0.10530 113 -> 114 -0.29977 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.2668 eV 290.58 nm f=0.0462 =0.000 109 -> 114 0.20894 110 -> 114 -0.10138 113 -> 115 0.61517 113 -> 117 -0.17661 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.3060 eV 287.94 nm f=0.0494 =0.000 110 -> 114 0.68658 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.4061 eV 281.39 nm f=0.0013 =0.000 109 -> 114 -0.18566 112 -> 115 -0.24407 113 -> 116 0.63507 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.4318 eV 279.76 nm f=0.0048 =0.000 109 -> 114 -0.20326 112 -> 115 0.63024 112 -> 116 -0.13159 113 -> 116 0.17521 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4693 eV 277.41 nm f=0.0001 =0.000 108 -> 114 0.70660 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5708 eV 271.25 nm f=0.0011 =0.000 107 -> 114 0.69202 109 -> 114 -0.10844 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.6267 eV 267.98 nm f=0.0067 =0.000 105 -> 114 -0.13267 106 -> 114 0.16326 107 -> 114 -0.11806 109 -> 114 -0.32121 111 -> 115 0.12117 112 -> 115 -0.10530 113 -> 115 0.23238 113 -> 116 -0.15866 113 -> 117 0.45598 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58449 -24.53392 -24.52705 -18.97869 -14.27204 Alpha occ. eigenvalues -- -14.20853 -14.19615 -14.18366 -14.17922 -10.15031 Alpha occ. eigenvalues -- -10.14787 -10.14724 -10.13419 -10.12257 -10.11097 Alpha occ. eigenvalues -- -10.10973 -10.10491 -10.10355 -10.10302 -10.09553 Alpha occ. eigenvalues -- -10.09327 -10.09049 -10.08828 -10.08341 -10.08307 Alpha occ. eigenvalues -- -10.07741 -10.07633 -10.07543 -10.07365 -10.07276 Alpha occ. eigenvalues -- -10.05346 -7.94141 -5.85246 -5.84833 -5.84491 Alpha occ. eigenvalues -- -1.22172 -1.21720 -1.05309 -1.02113 -0.95151 Alpha occ. eigenvalues -- -0.88446 -0.88142 -0.85296 -0.85124 -0.82115 Alpha occ. eigenvalues -- -0.80001 -0.78331 -0.77517 -0.75253 -0.74069 Alpha occ. eigenvalues -- -0.73348 -0.71502 -0.70421 -0.64856 -0.63691 Alpha occ. eigenvalues -- -0.61827 -0.60798 -0.60138 -0.59779 -0.58134 Alpha occ. eigenvalues -- -0.56935 -0.56296 -0.53583 -0.53249 -0.51885 Alpha occ. eigenvalues -- -0.51386 -0.50819 -0.49522 -0.48998 -0.47312 Alpha occ. eigenvalues -- -0.46321 -0.45437 -0.44651 -0.44528 -0.43581 Alpha occ. eigenvalues -- -0.43483 -0.43189 -0.42408 -0.41636 -0.41342 Alpha occ. eigenvalues -- -0.40913 -0.40791 -0.40379 -0.40152 -0.39584 Alpha occ. eigenvalues -- -0.38834 -0.38310 -0.38212 -0.37885 -0.36000 Alpha occ. eigenvalues -- -0.35695 -0.35621 -0.35277 -0.34446 -0.34124 Alpha occ. eigenvalues -- -0.33703 -0.33602 -0.33355 -0.32465 -0.31909 Alpha occ. eigenvalues -- -0.31499 -0.31371 -0.28631 -0.28369 -0.27309 Alpha occ. eigenvalues -- -0.26945 -0.26598 -0.26230 -0.25942 -0.25571 Alpha occ. eigenvalues -- -0.24330 -0.23128 -0.22000 Alpha virt. eigenvalues -- -0.09807 -0.06938 -0.05825 -0.05170 -0.04048 Alpha virt. eigenvalues -- -0.03561 -0.02270 -0.01144 -0.00988 -0.00925 Alpha virt. eigenvalues -- -0.00219 0.00091 0.00341 0.00516 0.00734 Alpha virt. eigenvalues -- 0.00963 0.01709 0.02076 0.02202 0.02457 Alpha virt. eigenvalues -- 0.02714 0.03116 0.03712 0.04099 0.04146 Alpha virt. eigenvalues -- 0.04698 0.04904 0.05043 0.05097 0.05613 Alpha virt. eigenvalues -- 0.05774 0.06069 0.06368 0.06418 0.06930 Alpha virt. eigenvalues -- 0.07219 0.07542 0.07770 0.08053 0.08232 Alpha virt. eigenvalues -- 0.08505 0.08829 0.09153 0.09467 0.09557 Alpha virt. eigenvalues -- 0.09876 0.10318 0.10429 0.10539 0.10625 Alpha virt. eigenvalues -- 0.10916 0.11250 0.11412 0.11494 0.11863 Alpha virt. eigenvalues -- 0.11898 0.11986 0.12103 0.12428 0.12501 Alpha virt. eigenvalues -- 0.12753 0.12838 0.13097 0.13116 0.13333 Alpha virt. eigenvalues -- 0.13654 0.13724 0.13821 0.14145 0.14311 Alpha virt. eigenvalues -- 0.14433 0.14599 0.14909 0.15006 0.15246 Alpha virt. eigenvalues -- 0.15290 0.15692 0.15909 0.16234 0.16301 Alpha virt. eigenvalues -- 0.16559 0.16759 0.16946 0.17062 0.17294 Alpha virt. eigenvalues -- 0.17404 0.17573 0.17728 0.17876 0.18356 Alpha virt. eigenvalues -- 0.18378 0.18715 0.18830 0.19002 0.19560 Alpha virt. eigenvalues -- 0.19649 0.19867 0.20156 0.20366 0.20625 Alpha virt. eigenvalues -- 0.20806 0.20966 0.21372 0.21650 0.22029 Alpha virt. eigenvalues -- 0.22103 0.22169 0.22494 0.22699 0.22936 Alpha virt. eigenvalues -- 0.23054 0.23464 0.23467 0.23733 0.23832 Alpha virt. eigenvalues -- 0.24083 0.24210 0.24392 0.24478 0.24822 Alpha virt. eigenvalues -- 0.25019 0.25183 0.25603 0.25779 0.25957 Alpha virt. eigenvalues -- 0.26099 0.26229 0.26461 0.26637 0.26857 Alpha virt. eigenvalues -- 0.26885 0.27093 0.27337 0.27630 0.27942 Alpha virt. eigenvalues -- 0.28024 0.28154 0.28395 0.29093 0.29179 Alpha virt. eigenvalues -- 0.29413 0.29557 0.29627 0.29741 0.30046 Alpha virt. eigenvalues -- 0.30211 0.30546 0.30654 0.30963 0.31121 Alpha virt. eigenvalues -- 0.31558 0.31873 0.32158 0.32363 0.32892 Alpha virt. eigenvalues -- 0.33070 0.33372 0.34019 0.34038 0.34243 Alpha virt. eigenvalues -- 0.34320 0.34873 0.34983 0.35450 0.35781 Alpha virt. eigenvalues -- 0.36081 0.36262 0.36881 0.37057 0.37306 Alpha virt. eigenvalues -- 0.37756 0.37903 0.38315 0.38518 0.38741 Alpha virt. eigenvalues -- 0.39035 0.39400 0.39591 0.40086 0.40204 Alpha virt. eigenvalues -- 0.40393 0.40662 0.40818 0.41351 0.41743 Alpha virt. eigenvalues -- 0.42341 0.42404 0.42717 0.43256 0.43494 Alpha virt. eigenvalues -- 0.43729 0.44098 0.44203 0.44426 0.44693 Alpha virt. eigenvalues -- 0.44976 0.45408 0.45575 0.45909 0.46403 Alpha virt. eigenvalues -- 0.46870 0.47129 0.47277 0.47518 0.47755 Alpha virt. eigenvalues -- 0.48260 0.48512 0.48986 0.49142 0.49508 Alpha virt. eigenvalues -- 0.49726 0.50256 0.50510 0.50740 0.51012 Alpha virt. eigenvalues -- 0.51572 0.51650 0.52125 0.52404 0.53009 Alpha virt. eigenvalues -- 0.53404 0.54077 0.54169 0.54511 0.54584 Alpha virt. eigenvalues -- 0.54710 0.55342 0.55770 0.56320 0.56701 Alpha virt. eigenvalues -- 0.57095 0.57495 0.57739 0.57974 0.58316 Alpha virt. eigenvalues -- 0.58479 0.59129 0.59255 0.59604 0.59703 Alpha virt. eigenvalues -- 0.60113 0.60599 0.60911 0.61107 0.61294 Alpha virt. eigenvalues -- 0.61709 0.61973 0.62436 0.62632 0.63152 Alpha virt. eigenvalues -- 0.63703 0.63916 0.64138 0.64386 0.64616 Alpha virt. eigenvalues -- 0.64755 0.65606 0.65740 0.66292 0.66557 Alpha virt. eigenvalues -- 0.67071 0.67470 0.67620 0.67806 0.67986 Alpha virt. eigenvalues -- 0.68468 0.68772 0.68990 0.69389 0.69852 Alpha virt. eigenvalues -- 0.70335 0.70673 0.70925 0.71399 0.71538 Alpha virt. eigenvalues -- 0.71881 0.72152 0.72360 0.73004 0.73170 Alpha virt. eigenvalues -- 0.73404 0.73749 0.74181 0.74685 0.75003 Alpha virt. eigenvalues -- 0.75536 0.75640 0.75819 0.76191 0.76256 Alpha virt. eigenvalues -- 0.76777 0.76996 0.77348 0.77812 0.77903 Alpha virt. eigenvalues -- 0.78583 0.78863 0.79340 0.79842 0.80114 Alpha virt. eigenvalues -- 0.80399 0.80658 0.81047 0.81431 0.81701 Alpha virt. eigenvalues -- 0.81942 0.82149 0.82310 0.83091 0.83162 Alpha virt. eigenvalues -- 0.83526 0.83821 0.84292 0.84429 0.85357 Alpha virt. eigenvalues -- 0.85593 0.85992 0.86446 0.86765 0.86963 Alpha virt. eigenvalues -- 0.87050 0.87344 0.87540 0.87746 0.88090 Alpha virt. eigenvalues -- 0.88319 0.88507 0.89162 0.89304 0.89794 Alpha virt. eigenvalues -- 0.90002 0.90620 0.90810 0.91273 0.91747 Alpha virt. eigenvalues -- 0.92093 0.92152 0.92561 0.92854 0.93683 Alpha virt. eigenvalues -- 0.93745 0.94026 0.94464 0.94833 0.94905 Alpha virt. eigenvalues -- 0.95254 0.95982 0.96227 0.96354 0.97089 Alpha virt. eigenvalues -- 0.97448 0.98193 0.98522 0.98696 0.99108 Alpha virt. eigenvalues -- 0.99422 0.99931 1.00295 1.00553 1.00876 Alpha virt. eigenvalues -- 1.01365 1.01624 1.02420 1.02616 1.02792 Alpha virt. eigenvalues -- 1.03166 1.03743 1.04097 1.04539 1.05314 Alpha virt. eigenvalues -- 1.05569 1.06024 1.06638 1.07135 1.07776 Alpha virt. eigenvalues -- 1.08003 1.09247 1.09435 1.09606 1.10097 Alpha virt. eigenvalues -- 1.10303 1.11279 1.11598 1.11847 1.12393 Alpha virt. eigenvalues -- 1.12760 1.13819 1.13863 1.15115 1.15943 Alpha virt. eigenvalues -- 1.16480 1.16673 1.16919 1.17084 1.17644 Alpha virt. eigenvalues -- 1.18104 1.18832 1.19252 1.19993 1.20491 Alpha virt. eigenvalues -- 1.20605 1.20990 1.21359 1.21781 1.22642 Alpha virt. eigenvalues -- 1.23223 1.23301 1.24224 1.24789 1.25396 Alpha virt. eigenvalues -- 1.26912 1.27097 1.27376 1.27879 1.28533 Alpha virt. eigenvalues -- 1.28683 1.29313 1.30359 1.30546 1.31547 Alpha virt. eigenvalues -- 1.31928 1.32592 1.32809 1.33424 1.34259 Alpha virt. eigenvalues -- 1.34442 1.35164 1.35665 1.36026 1.36748 Alpha virt. eigenvalues -- 1.37719 1.38304 1.38896 1.39232 1.40546 Alpha virt. eigenvalues -- 1.41054 1.41333 1.41990 1.42143 1.42404 Alpha virt. eigenvalues -- 1.43500 1.43769 1.43899 1.44470 1.45177 Alpha virt. eigenvalues -- 1.45332 1.45985 1.46325 1.47131 1.47857 Alpha virt. eigenvalues -- 1.48029 1.49125 1.49604 1.49876 1.50974 Alpha virt. eigenvalues -- 1.51183 1.51824 1.53037 1.53461 1.53897 Alpha virt. eigenvalues -- 1.54036 1.54472 1.54795 1.55372 1.56669 Alpha virt. eigenvalues -- 1.58127 1.58591 1.58798 1.59979 1.60303 Alpha virt. eigenvalues -- 1.61296 1.61734 1.62999 1.63544 1.64232 Alpha virt. eigenvalues -- 1.65494 1.66696 1.67124 1.67945 1.68856 Alpha virt. eigenvalues -- 1.69579 1.70030 1.70575 1.71543 1.72886 Alpha virt. eigenvalues -- 1.73403 1.74310 1.74790 1.75451 1.75656 Alpha virt. eigenvalues -- 1.76940 1.78011 1.79225 1.79927 1.80447 Alpha virt. eigenvalues -- 1.81968 1.82229 1.82436 1.83577 1.84204 Alpha virt. eigenvalues -- 1.84628 1.86557 1.87292 1.87460 1.89932 Alpha virt. eigenvalues -- 1.90442 1.90572 1.90985 1.91689 1.92845 Alpha virt. eigenvalues -- 1.93011 1.93448 1.95302 1.95956 1.97124 Alpha virt. eigenvalues -- 1.97610 2.00009 2.00595 2.01151 2.02503 Alpha virt. eigenvalues -- 2.02888 2.03537 2.05421 2.05761 2.06410 Alpha virt. eigenvalues -- 2.07698 2.07825 2.08247 2.08964 2.09861 Alpha virt. eigenvalues -- 2.10847 2.12142 2.12652 2.12866 2.13398 Alpha virt. eigenvalues -- 2.14944 2.15647 2.16223 2.18057 2.18299 Alpha virt. eigenvalues -- 2.19756 2.20229 2.21439 2.22996 2.23554 Alpha virt. eigenvalues -- 2.24793 2.26930 2.28623 2.29464 2.30502 Alpha virt. eigenvalues -- 2.30974 2.32207 2.33190 2.34279 2.34967 Alpha virt. eigenvalues -- 2.37777 2.39170 2.39948 2.41104 2.41836 Alpha virt. eigenvalues -- 2.42602 2.43160 2.44056 2.45762 2.47392 Alpha virt. eigenvalues -- 2.47959 2.49263 2.50408 2.50721 2.51555 Alpha virt. eigenvalues -- 2.52505 2.53372 2.55160 2.55731 2.57510 Alpha virt. eigenvalues -- 2.57701 2.59053 2.59867 2.60172 2.61145 Alpha virt. eigenvalues -- 2.62202 2.62690 2.64356 2.66632 2.67202 Alpha virt. eigenvalues -- 2.68445 2.69356 2.69616 2.71866 2.73245 Alpha virt. eigenvalues -- 2.73424 2.76511 2.78357 2.79345 2.80371 Alpha virt. eigenvalues -- 2.81647 2.82283 2.83116 2.83898 2.86221 Alpha virt. eigenvalues -- 2.86922 2.87628 2.89032 2.90173 2.90539 Alpha virt. eigenvalues -- 2.92380 2.92630 2.93511 2.93710 2.93864 Alpha virt. eigenvalues -- 2.94390 2.95012 2.96574 2.96806 2.97684 Alpha virt. eigenvalues -- 2.97803 2.99009 3.00160 3.00916 3.01523 Alpha virt. eigenvalues -- 3.02882 3.03345 3.04440 3.04826 3.07353 Alpha virt. eigenvalues -- 3.07948 3.08230 3.09459 3.11432 3.11769 Alpha virt. eigenvalues -- 3.12222 3.13231 3.14420 3.15196 3.16122 Alpha virt. eigenvalues -- 3.16997 3.17748 3.18480 3.18966 3.20173 Alpha virt. eigenvalues -- 3.21331 3.22545 3.23247 3.24701 3.25073 Alpha virt. eigenvalues -- 3.25866 3.27375 3.28611 3.29655 3.30013 Alpha virt. eigenvalues -- 3.30572 3.31798 3.33296 3.33989 3.34407 Alpha virt. eigenvalues -- 3.34683 3.35097 3.37030 3.38445 3.38691 Alpha virt. eigenvalues -- 3.39441 3.40335 3.40751 3.41407 3.42610 Alpha virt. eigenvalues -- 3.43836 3.44489 3.44979 3.45204 3.45560 Alpha virt. eigenvalues -- 3.46649 3.46804 3.47256 3.47462 3.48006 Alpha virt. eigenvalues -- 3.48683 3.48894 3.49810 3.50326 3.51598 Alpha virt. eigenvalues -- 3.52341 3.52929 3.53270 3.53341 3.53640 Alpha virt. eigenvalues -- 3.54842 3.55159 3.55347 3.57005 3.57390 Alpha virt. eigenvalues -- 3.58422 3.58746 3.59995 3.60712 3.61149 Alpha virt. eigenvalues -- 3.61355 3.62377 3.62653 3.63373 3.63662 Alpha virt. eigenvalues -- 3.63961 3.64217 3.65178 3.65592 3.65850 Alpha virt. eigenvalues -- 3.66071 3.66842 3.67460 3.68643 3.69119 Alpha virt. eigenvalues -- 3.69370 3.69969 3.71383 3.71681 3.72123 Alpha virt. eigenvalues -- 3.72924 3.73066 3.73769 3.74292 3.75119 Alpha virt. eigenvalues -- 3.75759 3.76354 3.76845 3.77298 3.77604 Alpha virt. eigenvalues -- 3.79380 3.80704 3.80898 3.81175 3.81928 Alpha virt. eigenvalues -- 3.82728 3.83380 3.83821 3.84951 3.85571 Alpha virt. eigenvalues -- 3.86601 3.87031 3.87311 3.88265 3.88659 Alpha virt. eigenvalues -- 3.89237 3.90989 3.91700 3.92694 3.93699 Alpha virt. eigenvalues -- 3.95167 3.95693 3.96272 3.97547 3.98372 Alpha virt. eigenvalues -- 3.98893 4.00065 4.00697 4.02059 4.03371 Alpha virt. eigenvalues -- 4.05619 4.07631 4.08613 4.09511 4.09798 Alpha virt. eigenvalues -- 4.10986 4.12470 4.13290 4.14469 4.15014 Alpha virt. eigenvalues -- 4.15594 4.15723 4.16706 4.17708 4.19572 Alpha virt. eigenvalues -- 4.20023 4.21054 4.23120 4.23900 4.24597 Alpha virt. eigenvalues -- 4.26160 4.27404 4.27703 4.29336 4.29533 Alpha virt. eigenvalues -- 4.31719 4.32885 4.35532 4.39531 4.41067 Alpha virt. eigenvalues -- 4.45241 4.45907 4.48287 4.53485 4.59639 Alpha virt. eigenvalues -- 4.60419 4.61354 4.63516 4.66589 4.67999 Alpha virt. eigenvalues -- 4.70656 4.77860 4.78745 4.81776 4.88685 Alpha virt. eigenvalues -- 4.90291 4.91271 4.91710 4.92991 4.95552 Alpha virt. eigenvalues -- 4.98073 5.05037 5.08435 5.12712 5.12719 Alpha virt. eigenvalues -- 5.14968 5.15628 5.18009 5.19450 5.20146 Alpha virt. eigenvalues -- 5.20653 5.23838 5.26639 5.27351 5.28177 Alpha virt. eigenvalues -- 5.31020 5.33354 5.37055 5.38385 5.39474 Alpha virt. eigenvalues -- 5.41450 5.44282 5.46932 5.51457 5.57681 Alpha virt. eigenvalues -- 5.63748 5.65536 5.70233 5.74380 5.78781 Alpha virt. eigenvalues -- 5.82505 5.87212 6.04858 6.07300 6.48037 Alpha virt. eigenvalues -- 6.58293 6.62653 6.75194 6.90527 6.97222 Alpha virt. eigenvalues -- 7.13514 7.28206 7.32736 7.44409 7.67845 Alpha virt. eigenvalues -- 8.19195 8.25470 8.26136 8.27373 8.27542 Alpha virt. eigenvalues -- 8.30318 8.31192 8.36015 8.36813 8.42053 Alpha virt. eigenvalues -- 8.44350 8.44959 8.46243 8.47994 8.48423 Alpha virt. eigenvalues -- 8.50244 8.52168 8.52694 8.53763 8.56710 Alpha virt. eigenvalues -- 8.56834 8.57339 8.58378 8.61393 8.63527 Alpha virt. eigenvalues -- 8.64663 8.65768 8.66805 8.67935 8.68499 Alpha virt. eigenvalues -- 8.69954 8.70578 8.70779 8.71971 8.72894 Alpha virt. eigenvalues -- 8.74051 8.74731 8.79056 8.80271 8.80893 Alpha virt. eigenvalues -- 8.82092 8.83789 8.86934 8.88080 8.89803 Alpha virt. eigenvalues -- 8.90095 8.90917 8.92849 8.95013 8.96113 Alpha virt. eigenvalues -- 8.98007 9.21544 9.24620 9.32252 9.36699 Alpha virt. eigenvalues -- 9.38783 9.43471 9.46474 9.69953 9.78225 Alpha virt. eigenvalues -- 9.97499 10.02180 17.50347 17.91825 18.02318 Alpha virt. eigenvalues -- 23.83558 23.87233 24.00935 24.04853 24.11987 Alpha virt. eigenvalues -- 24.13912 24.15244 24.15950 24.16965 24.19369 Alpha virt. eigenvalues -- 24.20338 24.21087 24.22249 24.23881 24.27997 Alpha virt. eigenvalues -- 24.30101 24.30905 24.33643 24.34165 24.38679 Alpha virt. eigenvalues -- 24.38843 24.42599 35.80110 35.82120 35.93678 Alpha virt. eigenvalues -- 35.96076 36.05934 50.45055 67.22026 67.27638 Alpha virt. eigenvalues -- 190.05062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.957035 -0.008379 0.000015 0.025724 -0.037165 -0.014280 2 F -0.008379 9.352621 0.000133 -0.001044 -0.027070 -0.002568 3 F 0.000015 0.000133 9.379115 0.002271 0.001098 0.000112 4 O 0.025724 -0.001044 0.002271 8.670319 0.024979 -0.038183 5 N -0.037165 -0.027070 0.001098 0.024979 6.706517 -0.085978 6 N -0.014280 -0.002568 0.000112 -0.038183 -0.085978 7.622728 7 N -0.000007 0.002111 0.000457 -0.001314 -0.082789 0.019513 8 N -0.202104 0.000610 -0.000016 0.084095 0.015099 0.005689 9 N 0.000057 0.000000 0.000000 0.000000 0.000000 0.000000 10 C -0.001301 -0.000100 -0.000782 0.000091 0.050534 0.369098 11 C 0.010289 -0.038120 -0.005668 -0.014392 0.399548 -0.173543 12 C 0.534028 0.059017 0.001282 -0.029578 -0.845347 -0.692347 13 C -0.137143 -0.137981 -0.026393 0.033407 -0.143290 0.088650 14 C 0.641165 -0.050304 0.005892 -0.037595 -0.117036 -0.151114 15 C -0.310404 -0.001001 -0.003903 0.071125 0.013839 0.002496 16 C -3.227181 0.030728 0.000431 0.101220 -0.069020 -0.073140 17 C -4.597964 -0.001290 -0.000004 -0.029720 0.036441 0.011709 18 C 4.213839 0.005707 0.000029 -0.051095 -0.037841 -0.040103 19 C -0.023273 0.000000 0.000000 0.000360 0.000045 0.000199 20 C 0.490778 0.000024 -0.000001 -0.007291 -0.003707 -0.002674 21 C -0.426366 0.000021 0.000000 -0.003690 0.000380 0.000357 22 C -0.037147 -0.000001 0.000000 0.000794 -0.000792 0.000053 23 C -0.063643 0.000000 0.000000 -0.000044 -0.000045 0.000962 24 C -0.068343 0.000000 0.000001 -0.003859 0.000116 0.006240 25 C 0.508785 0.000013 0.000000 0.021726 -0.000364 0.001748 26 C -0.263712 -0.030877 -0.085355 -0.104138 0.117728 0.471024 27 C 0.046569 0.016337 -0.120263 -0.057286 0.151149 0.072616 28 C 0.032019 -0.005127 0.369251 0.047235 -0.025146 -0.093394 29 C -0.014491 0.085308 -0.184228 0.040491 0.002243 0.069949 30 C -0.009652 -0.001617 0.046344 -0.025147 0.114366 -0.058795 31 C -0.210806 0.105629 0.006670 -0.058664 0.253330 0.032490 32 H -0.000057 -0.000029 -0.000108 -0.000944 0.023977 -0.019371 33 H 0.004192 0.013428 -0.000373 0.001193 -0.059484 -0.006077 34 H 0.009005 -0.000203 0.000397 0.022133 -0.066382 0.076441 35 H -0.224674 0.025306 0.000360 -0.025413 -0.029732 -0.017678 36 H -0.253037 -0.000039 0.000000 -0.001268 -0.000650 -0.000074 37 H 0.010525 0.000004 0.000000 0.000296 0.000260 0.000071 38 H 0.001217 0.000000 0.000000 0.000010 -0.000010 -0.000001 39 H 0.000352 0.000000 0.000000 -0.000098 0.000048 0.000015 40 H 0.010139 0.000051 -0.000011 0.006354 0.003688 -0.003153 41 H -0.004238 -0.000472 -0.018019 -0.008819 0.006208 -0.006972 42 H -0.000161 -0.000232 -0.019989 -0.000161 -0.001314 0.000888 43 H 0.001604 -0.031267 -0.000354 -0.000509 0.001445 -0.002617 44 H -0.095371 -0.030786 -0.000073 0.000254 0.178889 0.055608 45 H -0.082821 0.000968 0.000042 0.004871 -0.083513 0.058791 46 H -0.015151 -0.001482 0.000735 -0.000232 0.001640 0.000106 47 H 0.039792 -0.000189 -0.000220 0.005909 -0.001966 -0.000723 48 H -0.010262 0.001140 -0.002247 0.005665 0.005065 0.001460 7 8 9 10 11 12 1 S -0.000007 -0.202104 0.000057 -0.001301 0.010289 0.534028 2 F 0.002111 0.000610 0.000000 -0.000100 -0.038120 0.059017 3 F 0.000457 -0.000016 0.000000 -0.000782 -0.005668 0.001282 4 O -0.001314 0.084095 0.000000 0.000091 -0.014392 -0.029578 5 N -0.082789 0.015099 0.000000 0.050534 0.399548 -0.845347 6 N 0.019513 0.005689 0.000000 0.369098 -0.173543 -0.692347 7 N 6.802590 0.000215 0.000000 0.341358 0.317790 0.085872 8 N 0.000215 7.554422 -0.000010 0.001167 0.008223 0.120004 9 N 0.000000 -0.000010 6.440683 0.000000 0.000000 0.000005 10 C 0.341358 0.001167 0.000000 5.260721 -0.381687 -0.088111 11 C 0.317790 0.008223 0.000000 -0.381687 6.250170 -0.964757 12 C 0.085872 0.120004 0.000005 -0.088111 -0.964757 15.183434 13 C 0.037090 0.093178 -0.000015 -0.080639 0.105499 -2.130211 14 C 0.002738 -0.458926 0.000027 -0.027065 -0.144686 1.169734 15 C -0.000003 0.145352 0.000000 0.003990 -0.000767 -0.268251 16 C 0.003508 0.114893 -0.000153 -0.016324 -0.060699 0.386460 17 C -0.000441 0.053815 0.000545 0.005763 -0.000908 -0.301384 18 C 0.000242 -0.155861 -0.001733 -0.008961 0.007344 0.198116 19 C 0.000000 0.003366 0.104509 0.000048 -0.000018 -0.001384 20 C 0.000016 -0.191629 0.039007 -0.001809 0.000067 -0.010161 21 C -0.000017 -0.080127 0.004809 -0.000144 0.000345 -0.046095 22 C 0.000002 -0.028840 -0.033641 -0.000091 -0.000032 0.001448 23 C -0.000004 0.045077 0.577224 0.000087 -0.000012 -0.004186 24 C -0.000008 0.034337 0.001329 0.001558 -0.000505 -0.025213 25 C 0.000020 0.217213 -0.005989 0.000017 0.000536 0.039348 26 C 0.011533 0.117588 -0.000003 0.084504 0.101449 -2.550310 27 C -0.028187 0.004678 0.000000 0.040894 0.120144 -1.517185 28 C 0.015859 0.000958 0.000000 -0.054065 -0.062797 0.719406 29 C 0.004684 0.003476 0.000000 0.020686 0.059409 -0.440194 30 C -0.032215 -0.014831 0.000000 0.009753 0.108996 -0.451939 31 C -0.010580 -0.001720 0.000000 0.038246 0.039247 -1.243665 32 H 0.000103 -0.000223 0.000000 0.354840 -0.040745 0.013196 33 H 0.020593 -0.000328 0.000000 -0.035935 0.311892 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-0.001482 -0.000189 0.001140 3 F -0.000354 -0.000073 0.000042 0.000735 -0.000220 -0.002247 4 O -0.000509 0.000254 0.004871 -0.000232 0.005909 0.005665 5 N 0.001445 0.178889 -0.083513 0.001640 -0.001966 0.005065 6 N -0.002617 0.055608 0.058791 0.000106 -0.000723 0.001460 7 N -0.001468 -0.011634 0.007321 0.000080 0.000005 0.000025 8 N -0.000121 0.024481 -0.026197 -0.007028 -0.012246 0.018458 9 N 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 10 C 0.000697 0.014596 -0.035245 -0.000524 -0.000242 0.001056 11 C 0.003515 0.009520 -0.007765 0.002929 -0.000680 -0.006634 12 C 0.008110 -0.276282 0.249168 -0.024205 0.006157 -0.001242 13 C -0.000637 -0.074456 0.166941 0.097153 -0.071602 0.034595 14 C -0.001559 -0.034468 -0.064412 -0.057482 0.008394 -0.151669 15 C 0.000386 0.079864 -0.069054 0.265034 0.443339 0.483651 16 C -0.003148 0.048538 0.061518 -0.048672 0.009096 -0.111062 17 C -0.000502 0.086787 -0.000751 -0.001484 -0.008817 -0.012185 18 C 0.000057 -0.140578 -0.046221 -0.054963 -0.007372 -0.009938 19 C 0.000000 0.000185 0.002075 0.000307 -0.000151 0.000017 20 C -0.000031 -0.007643 0.009059 -0.003430 0.000531 -0.001916 21 C -0.000018 -0.003250 -0.002357 0.002051 -0.000466 -0.000638 22 C -0.000001 -0.001229 -0.001206 0.000978 0.000370 -0.000118 23 C 0.000000 0.000331 0.008461 0.001486 -0.000978 0.000160 24 C 0.000001 0.004903 0.000708 -0.001534 -0.001545 0.000949 25 C 0.000040 -0.002648 0.001579 0.003937 -0.002221 0.003890 26 C 0.002168 0.129802 0.012248 0.078156 -0.033285 0.024934 27 C 0.009811 -0.008825 0.034887 0.048477 -0.016329 0.031738 28 C -0.010586 -0.054621 0.007493 0.020688 0.000027 -0.030386 29 C -0.111094 0.019616 0.003437 0.004097 0.000756 0.010255 30 C 0.361235 0.042579 -0.033319 -0.021537 0.006860 0.019568 31 C 0.032280 0.204234 -0.018935 -0.009094 -0.005880 0.062899 32 H 0.000079 0.002287 -0.004945 -0.000016 -0.000016 0.000000 33 H -0.004214 -0.035133 0.016195 0.000019 0.000103 -0.001585 34 H -0.000519 0.000769 0.029293 0.003100 0.003192 0.000517 35 H -0.006703 -0.030845 0.007334 -0.006173 -0.011211 -0.027642 36 H -0.000011 0.001460 -0.003005 -0.001487 0.001850 -0.000885 37 H 0.000001 0.000260 -0.000071 0.000657 -0.000621 0.000127 38 H 0.000000 -0.000009 -0.000275 -0.000058 0.000056 -0.000008 39 H 0.000000 0.000059 -0.000477 0.000260 -0.000002 -0.000001 40 H -0.000002 -0.000667 -0.004876 -0.004504 0.000325 0.000530 41 H 0.002114 0.002849 -0.004133 -0.001852 0.000200 0.000609 42 H 0.011307 0.000198 -0.000216 -0.000004 0.000094 -0.000756 43 H 0.410541 -0.000646 0.000001 0.000287 -0.000014 -0.000323 44 H -0.000646 0.599893 -0.091401 0.000842 -0.000852 0.006072 45 H 0.000001 -0.091401 0.589329 0.004908 -0.002350 0.000105 46 H 0.000287 0.000842 0.004908 0.436748 -0.000794 -0.012306 47 H -0.000014 -0.000852 -0.002350 -0.000794 0.345032 0.019239 48 H -0.000323 0.006072 0.000105 -0.012306 0.019239 0.421376 Mulliken charges: 1 1 S -1.197995 2 F -0.328977 3 F -0.346624 4 O -0.670035 5 N 0.610009 6 N -0.486226 7 N -0.506317 8 N -0.432522 9 N -0.123028 10 C 0.126938 11 C 0.087480 12 C -1.127755 13 C -0.188332 14 C -0.370330 15 C -1.045543 16 C 2.014272 17 C 1.200167 18 C -1.014126 19 C -1.413338 20 C 0.434232 21 C -0.209120 22 C -0.488046 23 C 1.295096 24 C -0.560974 25 C -0.313748 26 C 0.344189 27 C -0.459642 28 C 0.064822 29 C -0.150161 30 C -0.343523 31 C 0.290208 32 H 0.262456 33 H 0.226163 34 H 0.473161 35 H 0.316441 36 H 0.281245 37 H 0.271812 38 H 0.326405 39 H 0.332921 40 H 0.308487 41 H 0.358424 42 H 0.310915 43 H 0.330666 44 H 0.386543 45 H 0.306828 46 H 0.299338 47 H 0.289442 48 H 0.227703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.197995 2 F -0.328977 3 F -0.346624 4 O -0.196874 5 N 0.610009 6 N -0.486226 7 N -0.506317 8 N -0.432522 9 N -0.123028 10 C 0.389394 11 C 0.313643 12 C -0.434384 13 C -0.188332 14 C -0.053888 15 C -0.229060 16 C 2.014272 17 C 1.481412 18 C -1.014126 19 C -1.413338 20 C 0.434232 21 C 0.062692 22 C -0.161641 23 C 1.295096 24 C -0.228052 25 C -0.005261 26 C 0.344189 27 C -0.101218 28 C 0.064822 29 C 0.160754 30 C -0.012858 31 C 0.290208 Electronic spatial extent (au): = 100256.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7906 Y= 1.1196 Z= -2.3447 Tot= 12.0735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.0861 YY= -196.4912 ZZ= -234.4960 XY= -93.3786 XZ= -89.5695 YZ= 11.2959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9383 YY= 13.5333 ZZ= -24.4715 XY= -93.3786 XZ= -89.5695 YZ= 11.2959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -287.4538 YYY= -5218.9433 ZZZ= -4020.7516 XYY= -957.3153 XXY= -1640.6880 XXZ= -1201.6526 XZZ= -1011.0321 YZZ= -1436.1954 YYZ= -1009.2876 XYZ= -536.8074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3707.9208 YYYY= -97208.1648 ZZZZ= -61407.9044 XXXY= -2007.6637 XXXZ= -2547.1932 YYYX= -11180.1262 YYYZ= -25083.9990 ZZZX= -12477.7050 ZZZY= -23002.5583 XXYY= -15658.9261 XXZZ= -10825.7333 YYZZ= -20289.6171 XXYZ= -8168.7149 YYXZ= -4638.3168 ZZXY= -5255.1221 N-N= 3.124854251121D+03 E-N=-1.045761853971D+04 KE= 1.789522357497D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\07-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,0,-2.891632,8. 116652,6.733576\F,0,-1.791229,10.947922,2.995258\F,0,2.398877,9.332494 ,-0.053703\O,0,1.185183,8.322354,4.473241\N,0,1.085633,11.29165,4.9527 18\N,0,2.37826,11.060947,5.302455\N,0,2.19769,12.987431,4.102688\N,0,- 0.46506,7.305663,6.528152\N,0,3.545752,3.963835,12.095429\C,0,2.992554 ,12.109311,4.769598\C,0,1.004027,12.431702,4.235897\C,0,0.042839,10.32 6116,5.220622\C,0,0.057348,9.133334,4.228387\C,0,-1.257421,8.30631,4.4 08768\C,0,-1.270799,7.08327,3.49291\C,0,-1.41427,7.883987,5.839889\C,0 ,-2.158838,7.387603,8.098609\C,0,-0.863749,7.020028,7.816988\C,0,2.793 506,4.485131,11.367609\C,0,0.071203,6.371776,8.737698\C,0,-0.239646,6. 21209,10.097872\C,0,0.645941,5.59418,10.962614\C,0,1.877438,5.119719,1 0.481713\C,0,2.201057,5.276237,9.125236\C,0,1.305548,5.895059,8.269178 \C,0,0.17606,9.633219,2.798445\C,0,1.24905,9.244226,1.995019\C,0,1.351 783,9.72615,0.698893\C,0,0.421669,10.595599,0.149795\C,0,-0.649296,10. 995977,0.941877\C,0,-0.749586,10.51273,2.236108\H,0,4.059984,12.245754 ,4.877539\H,0,0.064717,12.811495,3.856734\H,0,1.018017,7.872166,5.3210 48\H,0,-2.098065,8.957472,4.149705\H,0,-2.716512,7.258244,9.014935\H,0 ,-1.181063,6.584272,10.489391\H,0,0.396199,5.478496,12.011781\H,0,3.15 1514,4.909854,8.752124\H,0,1.553877,6.010611,7.21981\H,0,1.997849,8.56 8915,2.388958\H,0,0.536943,10.95089,-0.86753\H,0,-1.403168,11.680454,0 .570247\H,0,-0.911718,10.85437,5.177731\H,0,0.181635,9.948522,6.236371 \H,0,-0.410191,6.443305,3.701532\H,0,-2.181406,6.498962,3.642385\H,0,- 1.227862,7.386526,2.443662\\Version=ES64L-G09RevD.01\HF=-1795.6639182\ RMSD=6.791e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 1 days 7 hours 56 minutes 58.4 seconds. File lengths (MBytes): RWF= 2019 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 7 21:33:51 2024.