Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_dmso_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-11298.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= 11300. 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 25-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_UV.chk ---------------------------------------------------------------------- #n B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dm so) ---------------------------------------------------------------------- 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=21,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=21/2; 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; -------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_UV -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75078 -1.70898 2.55145 F -3.57978 -1.15067 1.74896 F -7.062 -1.20084 -1.39549 O -0.92133 0.29995 -1.30617 N -2.14091 2.08085 0.70959 N 1.56169 -1.01178 0.2163 N -1.82634 2.80683 -0.39812 N -3.44986 3.83907 0.77652 N 8.71574 0.91574 -1.61431 C -1.58941 -0.20242 -0.15929 C -0.88833 -1.5541 0.23292 C -1.4521 0.82615 0.99728 C -3.07556 -0.47087 -0.48002 C -0.813 -2.52373 -0.96002 C 0.4834 -1.37019 0.84277 C -3.99258 -0.92891 0.46717 C -3.57825 -0.27212 -1.77057 C 2.66837 -0.96769 1.04503 C -5.32728 -1.18164 0.1963 C -4.91128 -0.51079 -2.09714 C -3.10997 2.71517 1.39361 C 2.41403 -1.31464 2.34873 C -5.75893 -0.96188 -1.10076 C 3.97315 -0.56915 0.48711 C -2.64074 3.8471 -0.3143 C 5.14216 -0.5832 1.2677 C 4.06875 -0.16201 -0.85392 C 6.36263 -0.20281 0.73335 C 5.28526 0.22027 -1.40009 C 6.44346 0.2032 -0.60876 C 7.69866 0.59653 -1.16437 H -1.51445 -2.00973 1.00168 H -0.39489 1.04723 1.1455 H -1.86444 0.43753 1.9256 H -0.17988 -2.11945 -1.74876 H -1.80747 -2.71151 -1.36853 H -0.39402 -3.47732 -0.63223 H -1.09658 1.25677 -1.36632 H -2.89883 0.07138 -2.53831 H -5.99639 -1.53451 0.96957 H -5.2825 -0.35267 -3.10135 H -3.52495 2.33515 2.31417 H 3.09172 -1.36045 3.18598 H -2.64552 4.62871 -1.05857 H 5.10627 -0.89734 2.30306 H 3.17641 -0.14796 -1.46467 H 7.25392 -0.22001 1.34782 H 5.34273 0.53257 -2.43534 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750783 -1.708979 2.551446 2 9 0 -3.579776 -1.150667 1.748960 3 9 0 -7.061997 -1.200838 -1.395488 4 8 0 -0.921325 0.299947 -1.306168 5 7 0 -2.140905 2.080847 0.709593 6 7 0 1.561685 -1.011776 0.216298 7 7 0 -1.826338 2.806828 -0.398121 8 7 0 -3.449856 3.839073 0.776524 9 7 0 8.715744 0.915738 -1.614308 10 6 0 -1.589410 -0.202416 -0.159294 11 6 0 -0.888325 -1.554098 0.232920 12 6 0 -1.452101 0.826147 0.997278 13 6 0 -3.075555 -0.470866 -0.480018 14 6 0 -0.812997 -2.523731 -0.960019 15 6 0 0.483398 -1.370189 0.842768 16 6 0 -3.992575 -0.928913 0.467171 17 6 0 -3.578252 -0.272121 -1.770573 18 6 0 2.668370 -0.967692 1.045033 19 6 0 -5.327280 -1.181643 0.196304 20 6 0 -4.911283 -0.510793 -2.097137 21 6 0 -3.109969 2.715167 1.393614 22 6 0 2.414031 -1.314641 2.348729 23 6 0 -5.758925 -0.961876 -1.100760 24 6 0 3.973146 -0.569154 0.487108 25 6 0 -2.640741 3.847101 -0.314296 26 6 0 5.142160 -0.583204 1.267699 27 6 0 4.068754 -0.162014 -0.853921 28 6 0 6.362631 -0.202813 0.733354 29 6 0 5.285255 0.220274 -1.400088 30 6 0 6.443459 0.203196 -0.608764 31 6 0 7.698656 0.596533 -1.164371 32 1 0 -1.514452 -2.009726 1.001680 33 1 0 -0.394887 1.047228 1.145502 34 1 0 -1.864435 0.437529 1.925602 35 1 0 -0.179884 -2.119451 -1.748763 36 1 0 -1.807473 -2.711509 -1.368533 37 1 0 -0.394024 -3.477318 -0.632234 38 1 0 -1.096581 1.256766 -1.366317 39 1 0 -2.898827 0.071383 -2.538307 40 1 0 -5.996385 -1.534508 0.969566 41 1 0 -5.282499 -0.352670 -3.101346 42 1 0 -3.524946 2.335151 2.314173 43 1 0 3.091719 -1.360450 3.185983 44 1 0 -2.645515 4.628713 -1.058574 45 1 0 5.106271 -0.897337 2.303058 46 1 0 3.176409 -0.147961 -1.464665 47 1 0 7.253921 -0.220014 1.347816 48 1 0 5.342729 0.532565 -2.435336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439531 0.000000 3 F 8.767898 4.692114 0.000000 4 O 4.659712 4.301796 6.322040 0.000000 5 N 5.110486 3.686911 6.278373 2.953349 0.000000 6 N 2.568379 5.366839 8.775049 3.194348 4.849415 7 N 5.977793 4.831798 6.668452 2.815679 1.361261 8 N 7.181685 5.085274 6.570076 4.822498 2.192987 9 N 9.363933 12.913613 15.920581 9.661638 11.163549 10 C 3.885144 2.915848 5.698617 1.419164 2.504476 11 C 2.843629 3.115292 6.394586 2.409847 3.874145 12 C 3.700676 2.999970 6.426891 2.421667 1.459961 13 C 5.036225 2.384263 4.154836 2.432567 2.966477 14 C 3.929328 4.108398 6.402318 2.846878 5.074749 15 C 1.762343 4.168784 7.872195 3.062765 4.337551 16 C 5.239480 1.364757 3.600666 3.753319 3.542048 17 C 6.283705 3.627528 3.624870 2.757208 3.708591 18 C 2.548711 6.290336 10.034468 4.474479 5.703967 19 C 6.539696 2.337835 2.354445 4.885179 4.589149 20 C 7.423204 4.120050 2.365173 4.147613 4.719039 21 C 5.984902 3.910455 6.223561 4.232289 1.345114 22 C 1.721334 6.025972 10.189564 5.204783 5.912998 23 C 7.501538 3.592386 1.357190 5.003675 5.062174 24 C 3.993033 7.679652 11.212385 5.284602 6.667355 25 C 7.112309 5.487850 6.796923 4.064788 2.101865 26 C 4.711642 8.753616 12.506618 6.646096 7.775068 27 C 4.999856 8.139560 11.192232 5.031781 6.784900 28 C 6.088254 10.038991 13.628964 7.580794 8.804873 29 C 6.316492 9.507090 12.428766 6.207802 7.941054 30 C 6.786008 10.385425 13.601014 7.398363 8.885659 31 C 8.209484 11.778932 14.871477 8.626247 10.125803 32 H 2.761071 2.358384 6.097210 3.318516 4.148559 33 H 3.299381 3.916430 7.480694 2.616534 2.075323 34 H 3.440718 2.344347 6.381891 3.369380 2.062912 35 H 4.418872 4.973115 6.952132 2.568874 5.247058 36 H 4.787063 3.911016 5.467438 3.139748 5.234163 37 H 3.817515 4.607863 7.087086 3.872979 5.978737 38 H 5.249501 4.654776 6.451888 0.974595 2.465588 39 H 6.511139 4.509740 4.500729 2.341137 3.893744 40 H 6.932320 2.568032 2.615405 5.856656 5.291796 41 H 8.378193 5.202070 2.606905 4.761136 5.505894 42 H 5.890089 3.531770 6.227000 4.901813 2.134225 43 H 2.450325 6.827729 11.140615 6.248269 6.734641 44 H 8.045708 6.492790 7.321372 4.666085 3.142080 45 H 4.437424 8.707388 12.721560 7.126845 7.995641 46 H 4.944652 7.548433 10.292633 4.125187 6.161884 47 H 6.779126 10.880994 14.609355 8.610960 9.693505 48 H 7.139922 9.997635 12.568341 6.369262 8.263930 6 7 8 9 10 6 N 0.000000 7 N 5.141784 0.000000 8 N 6.997152 2.254136 0.000000 9 N 7.631971 10.779185 12.738280 0.000000 10 C 3.274986 3.027990 4.546498 10.467260 0.000000 11 C 2.509370 4.505081 5.995268 10.087144 1.572386 12 C 3.615356 2.451589 3.621806 10.498261 1.553851 13 C 4.720321 3.508636 4.504950 11.926610 1.543877 14 C 3.051040 5.455039 7.103090 10.151598 2.575360 15 C 1.297547 4.931750 6.527732 8.890118 2.581541 16 C 5.560540 4.404211 4.808735 13.009099 2.587558 17 C 5.560009 3.799046 4.837986 12.352237 2.560580 18 C 1.383292 6.044179 7.785228 6.869508 4.490517 19 C 6.891088 5.340209 5.391564 14.313764 3.880336 20 C 6.892190 4.838404 5.414336 13.709996 3.858131 21 C 6.091020 2.205997 1.326457 12.334222 3.638119 22 C 2.316351 6.520155 7.963527 7.771219 4.853325 23 C 7.438310 5.492001 5.648461 14.604972 4.341428 24 C 2.466657 6.768670 8.638124 5.395655 5.611984 25 C 6.445975 1.323800 1.358168 11.800537 4.186635 26 C 3.756184 7.926363 9.675770 4.829420 6.891687 27 C 2.855321 6.616184 8.671594 4.830554 5.700786 28 C 4.896004 8.797579 10.612427 3.507109 8.001986 29 C 4.242125 7.633410 9.702346 3.506824 6.998518 30 C 5.097902 8.672532 10.630913 2.584979 8.055652 31 C 6.492713 9.808061 11.771595 1.157067 9.376389 32 H 3.327965 5.025526 6.164814 10.957127 2.149383 33 H 2.988493 2.743723 4.154922 9.520370 2.165869 34 H 4.093959 3.318843 3.924849 11.166908 2.198172 35 H 2.849820 5.366868 7.250779 9.400141 2.861503 36 H 4.092922 5.603044 7.085818 11.133527 2.793807 37 H 3.259402 6.449560 8.053092 10.161264 3.518182 38 H 3.836317 1.967903 4.098534 9.821381 1.956782 39 H 5.353247 3.635009 5.048487 11.681822 2.729330 40 H 7.613480 6.173091 5.949575 15.136937 4.740277 41 H 7.634398 5.406931 5.997263 14.134035 4.724103 42 H 6.440250 3.234855 2.152158 12.933762 4.037770 43 H 3.358810 7.375588 8.696708 7.736503 5.868977 44 H 7.151290 2.103928 2.153620 11.965502 5.026318 45 H 4.114821 8.311334 9.898040 5.626837 7.167861 46 H 2.485789 5.907264 8.051506 5.642524 4.941659 47 H 5.857369 9.729397 11.461824 3.492998 8.970852 48 H 4.869543 7.792178 9.927668 3.492583 7.333152 11 12 13 14 15 11 C 0.000000 12 C 2.562743 0.000000 13 C 2.542764 2.549559 0.000000 14 C 1.539145 3.932067 3.092543 0.000000 15 C 1.512402 2.931539 3.901883 2.502267 0.000000 16 C 3.175232 3.132931 1.395672 3.832758 4.513328 17 C 3.590704 3.658922 1.399191 3.656963 4.953010 18 C 3.695061 4.494265 5.963664 4.308295 2.230923 19 C 4.454704 4.437318 2.456192 4.849436 5.849568 20 C 4.764645 4.829985 2.446746 4.705412 6.203562 21 C 4.950711 2.544407 3.696280 6.185606 5.468624 22 C 3.929318 4.621295 6.232922 4.777386 2.449152 23 C 5.084503 5.113465 2.797657 5.188584 6.550620 24 C 4.966752 5.624984 7.115418 5.368586 3.598123 25 C 5.704679 3.501322 4.342967 6.659212 6.190247 26 C 6.195172 6.748605 8.402260 6.647726 4.743835 27 C 5.262295 5.906204 7.160750 5.424063 4.146471 28 C 7.392751 7.886599 9.519636 7.729412 5.995008 29 C 6.627835 7.176797 8.439630 6.701634 5.533336 30 C 7.586275 8.081294 9.543718 7.759875 6.332836 31 C 8.961801 9.405413 10.848562 9.067858 7.743162 32 H 1.091157 2.836562 2.645857 2.145811 2.103727 33 H 2.800569 1.090206 3.483232 4.166507 2.589776 34 H 2.790079 1.087579 2.842358 4.266309 3.154789 35 H 2.179124 4.223248 3.565453 1.089216 2.778015 36 H 2.179240 4.270639 2.723595 1.091388 3.455008 37 H 2.166010 4.721721 4.031443 1.091929 2.717626 38 H 3.240661 2.428664 2.772468 3.812828 3.778529 39 H 3.789988 3.893976 2.135842 3.684603 4.994922 40 H 5.160941 5.120935 3.429851 5.618663 6.483106 41 H 5.645310 5.732388 3.428693 5.410659 7.059529 42 H 5.139031 2.882359 3.985372 6.456294 5.653441 43 H 4.959721 5.497084 7.229536 5.812862 3.506293 44 H 6.556129 4.484448 5.150278 7.384124 7.027946 45 H 6.375891 6.905628 8.652726 6.952019 4.871036 46 H 4.623968 5.332275 6.337259 4.670579 3.751053 47 H 8.325800 8.775657 10.492949 8.701056 6.886070 48 H 7.092234 7.618316 8.700440 7.029258 6.162754 16 17 18 19 20 16 C 0.000000 17 C 2.368657 0.000000 18 C 6.686076 6.887071 0.000000 19 C 1.385164 2.784768 8.043416 0.000000 20 C 2.755816 1.393047 8.217854 2.425482 0.000000 21 C 3.862203 4.376672 6.861061 4.640598 5.083000 22 C 6.688322 7.345948 1.372838 8.036076 8.606516 23 C 2.362094 2.383222 8.696192 1.384554 1.383741 24 C 7.973866 7.887266 1.473958 9.325108 9.252827 25 C 5.024784 4.468519 7.294975 5.724200 5.227344 26 C 9.176260 9.239776 2.513374 10.541119 10.601843 27 C 8.204782 7.702537 2.493235 9.509368 9.072392 28 C 10.384044 10.251615 3.785465 11.743106 11.627883 29 C 9.533384 8.884901 3.773323 10.823111 10.246449 30 C 10.552256 10.100021 4.284544 11.879234 11.474110 31 C 11.902680 11.326548 5.712446 13.216972 12.692785 32 H 2.755894 3.868324 4.310883 3.983969 4.836107 33 H 4.160364 4.514198 3.667907 5.495211 5.774077 34 H 2.919446 4.135515 4.826631 4.195651 5.134689 35 H 4.567752 3.868076 4.152637 5.581976 5.009519 36 H 3.364837 3.041037 5.375813 4.144665 3.873971 37 H 4.544516 4.659229 4.299966 5.503963 5.599271 38 H 4.065176 2.942721 4.993764 5.127030 4.267354 39 H 3.351086 1.081216 6.701767 3.865948 2.140920 40 H 2.152766 3.866439 8.683603 1.081734 3.410294 41 H 3.838004 2.163770 8.988160 3.400544 1.082238 42 H 3.779445 4.846221 7.132787 4.483483 5.429639 43 H 7.600354 8.380956 2.217465 8.935866 9.627114 44 H 5.918587 5.039357 7.998893 6.521259 5.711991 45 H 9.282267 9.612820 2.744255 10.647921 10.948174 46 H 7.465669 6.762724 2.688614 8.725826 8.120494 47 H 11.303174 11.272224 4.655962 12.670333 12.646914 48 H 9.884754 8.981833 4.638527 11.122640 10.312504 21 22 23 24 25 21 C 0.000000 22 C 6.904069 0.000000 23 C 5.172960 8.878098 0.000000 24 C 7.859964 2.540123 9.868574 0.000000 25 C 2.102000 7.699740 5.785141 7.993063 0.000000 26 C 8.887786 3.024287 11.161839 1.405743 9.094166 27 C 8.053797 3.784656 9.863264 1.404729 7.834636 28 C 9.933816 4.408746 12.283007 2.429914 9.927743 29 C 9.192880 4.965231 11.111300 2.430295 8.783748 30 C 10.079063 5.223685 12.267747 2.810677 9.792213 31 C 11.307443 6.627346 13.547663 4.238589 10.871612 32 H 5.002389 4.210779 4.851164 5.696821 6.107597 33 H 3.196131 3.862150 6.152649 4.703816 3.874811 34 H 2.649906 4.642672 5.126817 6.095903 4.152707 35 H 6.467879 4.915847 5.734596 4.964897 6.611600 36 H 6.226939 5.795720 4.329768 6.438062 6.694857 37 H 7.058845 4.631251 5.943831 5.364934 7.667851 38 H 3.714550 5.721722 5.170140 5.698359 3.193903 39 H 4.742803 7.350554 3.363677 7.535744 4.389633 40 H 5.154702 8.525581 2.161144 10.027773 6.470731 41 H 5.859708 9.479730 2.144868 9.929292 5.690748 42 H 1.078910 6.970913 5.246219 8.245880 3.158585 43 H 7.634407 1.078125 9.842201 2.947370 8.498920 44 H 3.144933 8.516582 6.399202 8.556496 1.079301 45 H 9.021301 2.724772 11.386072 2.165491 9.453911 46 H 7.475681 4.060091 8.979704 2.149793 7.150042 47 H 10.771611 5.062072 13.261977 3.409722 10.826282 48 H 9.532718 5.905652 11.281009 3.410311 8.900604 26 27 28 29 30 26 C 0.000000 27 C 2.414720 0.000000 28 C 1.385558 2.789799 0.000000 29 C 2.789828 1.387198 2.427203 0.000000 30 C 2.415143 2.415099 1.404513 1.402826 0.000000 31 C 3.720540 3.721285 2.454644 2.453903 1.427912 32 H 6.812945 6.166805 8.086122 7.548338 8.415397 33 H 5.773398 5.038259 6.884513 6.279164 7.110050 34 H 7.111055 6.579356 8.337632 7.888313 8.689018 35 H 6.307396 4.762691 7.255268 5.955135 7.110764 36 H 7.731546 6.426103 8.801255 7.674838 8.783543 37 H 6.529546 5.563881 7.631487 6.820264 7.765173 38 H 7.017508 5.381094 7.885356 6.465546 7.650889 39 H 8.920294 7.172086 9.826167 8.264194 9.540378 40 H 11.183070 10.320652 12.432799 11.660614 12.659402 41 H 11.305539 9.619418 12.261176 10.719140 12.000835 42 H 9.204924 8.598659 10.329784 9.792246 10.604616 43 H 2.913457 4.325699 4.249044 5.323752 5.298986 44 H 9.655232 8.250719 10.377926 9.080092 10.119139 45 H 1.082560 3.403477 2.127152 3.872258 3.387913 46 H 3.394028 1.081427 3.871215 2.141728 3.395511 47 H 2.144262 3.872505 1.082708 3.408882 2.159667 48 H 3.872678 2.146235 3.409043 1.082851 2.157882 31 32 33 34 35 31 C 0.000000 32 H 9.816604 0.000000 33 H 8.428765 3.258693 0.000000 34 H 10.051165 2.639162 1.771965 0.000000 35 H 8.354010 3.059093 4.295446 4.782972 0.000000 36 H 10.067339 2.489231 4.737497 4.557522 1.773176 37 H 9.075842 2.465534 4.861261 4.902108 1.770959 38 H 8.822295 4.056106 2.616394 3.478143 3.519295 39 H 10.699071 4.333476 4.559873 4.596794 3.579914 40 H 14.023166 4.507171 6.170340 4.677173 6.446949 41 H 13.159151 5.811956 6.624514 6.130072 5.566657 42 H 11.878228 4.964139 3.580755 2.551324 6.894952 43 H 6.631684 5.139022 4.702861 5.420770 5.969186 44 H 11.102772 7.042217 4.769729 5.203981 7.217577 45 H 4.579866 6.838492 5.948446 7.107396 6.771577 46 H 4.592947 5.617224 4.582096 6.103017 3.902843 47 H 2.678735 8.955850 7.755714 9.160274 8.273942 48 H 2.677655 8.080672 6.782884 8.424371 6.164724 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.031449 4.841902 0.000000 39 H 3.209971 4.743462 2.454951 0.000000 40 H 4.939537 6.142208 6.103740 4.947618 0.000000 41 H 4.543409 6.305325 4.808588 2.485704 4.298686 42 H 6.479260 7.229715 4.539370 5.391033 4.784375 43 H 6.824299 5.586619 6.716778 8.408584 9.356091 44 H 7.394407 8.423700 3.723430 4.798232 7.302532 45 H 8.035649 6.747258 7.521958 9.405255 11.200587 46 H 5.605363 4.952328 4.499041 6.173274 9.591045 47 H 9.782380 8.545273 8.903835 10.874978 13.320720 48 H 7.923855 7.227771 6.567494 8.255092 12.018388 41 42 43 44 45 41 H 0.000000 42 H 6.296127 0.000000 43 H 10.520155 7.628747 0.000000 44 H 5.995063 4.172439 9.316769 0.000000 45 H 11.723088 9.216670 2.247766 10.095939 0.000000 46 H 8.618222 8.084159 4.806852 7.541639 4.299031 47 H 13.303175 11.119653 4.690776 11.282717 2.446151 48 H 10.682822 10.219727 6.344271 9.082177 4.955089 46 47 48 46 H 0.000000 47 H 4.953922 0.000000 48 H 2.469466 4.304796 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): 0.2700884 0.0615930 0.0586532 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 3072.8925577777 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.27D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3765. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3763 3670. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3765. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3763 3670. Error on total polarization charges = 0.02293 SCF Done: E(RB3LYP) = -1795.87102278 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 0.10288373D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3765. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3763 3670. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3765. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3763 3670. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -2.3881 -0.6926 1.1281 7.4550 0.7264 2 -0.6188 0.0319 -0.2821 0.4636 0.0508 3 0.7465 0.1467 -0.1365 0.5974 0.0685 4 -0.5670 0.0153 -0.0792 0.3280 0.0386 5 -0.5088 -0.0356 0.0489 0.2625 0.0311 6 -0.5403 -0.1155 0.1730 0.3352 0.0414 7 -0.2222 0.0835 -0.2359 0.1120 0.0140 8 -0.6615 -0.3244 0.7183 1.0588 0.1345 9 -0.4104 0.0028 -0.0068 0.1685 0.0217 10 0.1298 -0.0621 -0.0181 0.0210 0.0027 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3488 0.1011 -0.1648 0.1591 0.7255 2 0.1012 -0.0054 0.0467 0.0125 0.0505 3 -0.1283 -0.0253 0.0232 0.0176 0.0684 4 0.1002 -0.0027 0.0150 0.0103 0.0388 5 0.0908 0.0057 -0.0086 0.0083 0.0313 6 0.1002 0.0215 -0.0320 0.0115 0.0415 7 0.0416 -0.0156 0.0448 0.0040 0.0142 8 0.1263 0.0616 -0.1368 0.0385 0.1346 9 0.0784 0.0022 0.0014 0.0061 0.0212 10 -0.0256 0.0138 0.0049 0.0009 0.0030 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1179 1.5248 1.1799 2 -0.1962 0.4684 0.3381 3 0.1005 -0.4380 -0.4189 4 -0.2185 0.7432 0.4159 5 0.1181 0.4341 0.2733 6 -0.0635 0.5668 0.3910 7 0.0169 -0.0478 -0.0078 8 -0.1275 2.0099 0.8553 9 0.1260 -0.0597 -0.0177 10 0.0659 0.1739 -0.2294 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.3056 -0.3119 -0.5044 0.6042 -1.1281 0.2924 2 0.4754 -0.0440 0.2114 -0.0457 0.0380 -0.1700 3 -1.3346 0.0909 -0.0019 -0.1446 0.3613 -0.0058 4 -0.4964 -0.0646 0.4328 0.0547 -0.6438 -0.2775 5 0.6218 -0.0176 0.0815 0.0686 -0.3122 -0.1290 6 1.1846 -0.0814 0.0191 0.1762 -0.3931 -0.0049 7 -0.1968 0.0487 -0.1089 -0.0174 -0.1105 -0.0197 8 1.3642 -0.1571 -0.0216 0.4227 -1.4172 0.0802 9 0.9511 0.0319 0.0310 0.0173 0.2149 -0.0080 10 -0.8839 0.1245 -0.0663 -0.1011 -0.3821 -0.0203 <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 -62.8433 116.6221 -50.2103 1.1895 89.95 2 24.3472 -41.2176 -11.6312 -9.5005 95.58 3 14.7169 -38.0896 -24.0479 -15.8069 98.12 4 6.6938 -88.7729 11.3167 -23.5874 101.42 5 2.6113 -5.4579 45.9504 14.3679 76.97 6 4.7055 -26.1991 -4.0904 -8.5280 95.18 7 -3.9698 0.5883 7.5382 1.3856 70.12 8 67.5466 -120.8964 19.1123 -11.4125 91.23 9 -1.1253 16.8410 19.8703 11.8620 28.14 10 11.0353 -3.2739 -9.2591 -0.4992 92.70 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) 1 199.1174 746.7769 -941.2385 1.5519 2 -85.8782 -10.5714 67.4691 -9.6602 3 -53.0616 45.4420 -40.4219 -16.0139 4 -87.6074 -8.0647 23.2782 -24.1313 5 42.4927 10.9310 -9.4563 14.6558 6 -24.2658 46.3014 -47.8300 -8.5982 7 2.6530 2.8210 -1.2933 1.3936 8 -59.6415 461.1475 -434.4735 -10.9892 9 36.5701 0.1176 -0.0854 12.2008 10 -6.0480 7.6382 -2.9426 -0.4508 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8330 -0.0700 -0.1860 1.0889 0.7260 2 -0.0627 -0.0002 -0.0132 0.0760 0.0507 3 -0.0958 -0.0037 -0.0032 0.1027 0.0684 4 -0.0568 0.0000 -0.0012 0.0581 0.0387 5 -0.0462 -0.0002 -0.0004 0.0468 0.0312 6 -0.0542 -0.0025 -0.0055 0.0622 0.0415 7 -0.0093 -0.0013 -0.0106 0.0211 0.0141 8 -0.0836 -0.0200 -0.0983 0.2018 0.1345 9 -0.0322 0.0000 0.0000 0.0322 0.0214 10 -0.0033 -0.0009 -0.0001 0.0043 0.0028 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.9769 eV 311.76 nm f=0.7264 =0.000 113 -> 114 0.69992 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72487469 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.4725 eV 277.22 nm f=0.0508 =0.000 110 -> 114 -0.35664 113 -> 115 0.56566 113 -> 117 -0.16828 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6791 eV 264.98 nm f=0.0685 =0.000 108 -> 114 0.10823 109 -> 114 0.15513 112 -> 114 0.66927 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8007 eV 258.27 nm f=0.0386 =0.000 107 -> 114 0.14243 109 -> 114 -0.17511 110 -> 114 0.38686 113 -> 115 0.35996 113 -> 116 0.10573 113 -> 117 0.32974 113 -> 118 0.12457 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8419 eV 256.06 nm f=0.0311 =0.000 106 -> 114 0.12178 108 -> 114 0.28718 109 -> 114 0.55639 112 -> 114 -0.18437 113 -> 115 0.11907 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0421 eV 245.90 nm f=0.0414 =0.000 111 -> 114 0.68709 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0902 eV 243.57 nm f=0.0140 =0.000 111 -> 118 -0.12012 112 -> 116 0.19188 113 -> 116 0.63859 113 -> 117 -0.11242 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1854 eV 239.10 nm f=0.1345 =0.000 107 -> 114 -0.30406 108 -> 114 -0.21249 109 -> 114 0.12069 110 -> 114 0.37395 111 -> 114 -0.11753 113 -> 115 0.12285 113 -> 117 -0.34443 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2545 eV 235.96 nm f=0.0217 =0.000 107 -> 114 -0.14440 108 -> 114 -0.17865 111 -> 118 0.10931 112 -> 116 -0.20683 113 -> 117 0.15006 113 -> 118 -0.25468 113 -> 120 0.46020 113 -> 121 0.11800 113 -> 122 -0.14463 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2770 eV 234.95 nm f=0.0027 =0.000 108 -> 114 0.13210 111 -> 115 0.10231 111 -> 117 0.13508 111 -> 118 -0.17512 112 -> 115 0.10858 112 -> 116 0.35294 113 -> 116 -0.19809 113 -> 117 -0.10210 113 -> 119 0.26045 113 -> 120 0.34611 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89618 -24.71125 -24.70655 -19.13418 -14.42092 Alpha occ. eigenvalues -- -14.36040 -14.32719 -14.32691 -14.32488 -10.28252 Alpha occ. eigenvalues -- -10.27862 -10.27148 -10.25508 -10.25309 -10.23785 Alpha occ. eigenvalues -- -10.23613 -10.22870 -10.22834 -10.22701 -10.21571 Alpha occ. eigenvalues -- -10.21425 -10.20956 -10.20595 -10.20459 -10.20402 Alpha occ. eigenvalues -- -10.19981 -10.19838 -10.19672 -10.19317 -10.19305 Alpha occ. eigenvalues -- -10.16748 -7.98146 -5.94411 -5.94058 -5.93800 Alpha occ. eigenvalues -- -1.24695 -1.24271 -1.10244 -1.04644 -0.98296 Alpha occ. eigenvalues -- -0.92930 -0.92566 -0.89108 -0.88866 -0.86549 Alpha occ. eigenvalues -- -0.83398 -0.81409 -0.80904 -0.78317 -0.77667 Alpha occ. eigenvalues -- -0.77491 -0.75600 -0.73804 -0.68369 -0.66849 Alpha occ. eigenvalues -- -0.65131 -0.64958 -0.64910 -0.63750 -0.61930 Alpha occ. eigenvalues -- -0.61280 -0.59859 -0.58139 -0.57150 -0.55795 Alpha occ. eigenvalues -- -0.55266 -0.54630 -0.53442 -0.52651 -0.51164 Alpha occ. eigenvalues -- -0.50816 -0.49774 -0.49009 -0.48722 -0.48261 Alpha occ. eigenvalues -- -0.47661 -0.46886 -0.46313 -0.45934 -0.45214 Alpha occ. eigenvalues -- -0.45074 -0.44640 -0.44470 -0.44069 -0.43690 Alpha occ. eigenvalues -- -0.42502 -0.41497 -0.41320 -0.40673 -0.40094 Alpha occ. eigenvalues -- -0.39221 -0.38969 -0.38322 -0.38130 -0.37810 Alpha occ. eigenvalues -- -0.37526 -0.37359 -0.37051 -0.36523 -0.35985 Alpha occ. eigenvalues -- -0.35120 -0.34043 -0.31678 -0.30816 -0.30582 Alpha occ. eigenvalues -- -0.30383 -0.29460 -0.28906 -0.28534 -0.28176 Alpha occ. eigenvalues -- -0.27706 -0.26480 -0.23928 Alpha virt. eigenvalues -- -0.07953 -0.04750 -0.03658 -0.03149 -0.02499 Alpha virt. eigenvalues -- -0.02332 -0.01179 -0.00965 -0.00093 0.00333 Alpha virt. eigenvalues -- 0.00709 0.00755 0.01173 0.01296 0.01381 Alpha virt. eigenvalues -- 0.01674 0.02207 0.02374 0.02541 0.02649 Alpha virt. eigenvalues -- 0.03196 0.03282 0.03954 0.04347 0.04507 Alpha virt. eigenvalues -- 0.04708 0.04963 0.05080 0.05256 0.05905 Alpha virt. eigenvalues -- 0.06263 0.06689 0.06753 0.07295 0.07464 Alpha virt. eigenvalues -- 0.07540 0.07629 0.08128 0.08402 0.08713 Alpha virt. eigenvalues -- 0.08982 0.09252 0.09415 0.09731 0.10268 Alpha virt. eigenvalues -- 0.10368 0.10500 0.10746 0.10957 0.11129 Alpha virt. eigenvalues -- 0.11230 0.11563 0.11703 0.11863 0.12104 Alpha virt. eigenvalues -- 0.12169 0.12278 0.12425 0.12534 0.12730 Alpha virt. eigenvalues -- 0.12789 0.13003 0.13104 0.13361 0.13583 Alpha virt. eigenvalues -- 0.13701 0.13779 0.14198 0.14321 0.14548 Alpha virt. eigenvalues -- 0.14806 0.15061 0.15185 0.15576 0.15671 Alpha virt. eigenvalues -- 0.15881 0.15988 0.16250 0.16413 0.16591 Alpha virt. eigenvalues -- 0.16631 0.17052 0.17324 0.17375 0.17584 Alpha virt. eigenvalues -- 0.17813 0.17959 0.18190 0.18557 0.18741 Alpha virt. eigenvalues -- 0.19034 0.19090 0.19426 0.19452 0.19652 Alpha virt. eigenvalues -- 0.20171 0.20175 0.20642 0.20700 0.20914 Alpha virt. eigenvalues -- 0.21256 0.21390 0.21878 0.22120 0.22259 Alpha virt. eigenvalues -- 0.22493 0.22639 0.23015 0.23067 0.23355 Alpha virt. eigenvalues -- 0.23526 0.23773 0.23873 0.24193 0.24337 Alpha virt. eigenvalues -- 0.24448 0.24930 0.25236 0.25389 0.25481 Alpha virt. eigenvalues -- 0.25827 0.25915 0.26074 0.26256 0.26367 Alpha virt. eigenvalues -- 0.26508 0.26827 0.27122 0.27333 0.27544 Alpha virt. eigenvalues -- 0.27610 0.27838 0.28015 0.28271 0.28505 Alpha virt. eigenvalues -- 0.28874 0.28985 0.29116 0.29433 0.29908 Alpha virt. eigenvalues -- 0.30040 0.30213 0.30267 0.30616 0.30998 Alpha virt. eigenvalues -- 0.31125 0.31601 0.31779 0.32049 0.32228 Alpha virt. eigenvalues -- 0.32572 0.32969 0.33161 0.33505 0.33557 Alpha virt. eigenvalues -- 0.34129 0.34344 0.34420 0.34797 0.35199 Alpha virt. eigenvalues -- 0.35462 0.35845 0.36019 0.36131 0.36476 Alpha virt. eigenvalues -- 0.36868 0.37155 0.37213 0.37742 0.38176 Alpha virt. eigenvalues -- 0.38412 0.38878 0.38908 0.39253 0.39508 Alpha virt. eigenvalues -- 0.39878 0.40047 0.40188 0.40421 0.41040 Alpha virt. eigenvalues -- 0.41176 0.41325 0.41861 0.42092 0.42447 Alpha virt. eigenvalues -- 0.42510 0.42995 0.43274 0.43430 0.43822 Alpha virt. eigenvalues -- 0.44401 0.44718 0.44968 0.45455 0.45584 Alpha virt. eigenvalues -- 0.45838 0.46007 0.46377 0.46690 0.47133 Alpha virt. eigenvalues -- 0.47365 0.47418 0.48284 0.48342 0.48486 Alpha virt. eigenvalues -- 0.49432 0.49519 0.49665 0.50155 0.50472 Alpha virt. eigenvalues -- 0.50941 0.51460 0.51643 0.52070 0.52267 Alpha virt. eigenvalues -- 0.52943 0.53221 0.53451 0.53628 0.54142 Alpha virt. eigenvalues -- 0.54460 0.54850 0.55256 0.55373 0.55613 Alpha virt. eigenvalues -- 0.56147 0.56287 0.56518 0.57025 0.57677 Alpha virt. eigenvalues -- 0.57846 0.58195 0.58315 0.58353 0.58641 Alpha virt. eigenvalues -- 0.58943 0.59495 0.60101 0.60656 0.60691 Alpha virt. eigenvalues -- 0.60947 0.61054 0.61803 0.62173 0.62446 Alpha virt. eigenvalues -- 0.62648 0.63142 0.63167 0.63696 0.64151 Alpha virt. eigenvalues -- 0.64833 0.64961 0.65066 0.65330 0.65615 Alpha virt. eigenvalues -- 0.66182 0.66526 0.66611 0.67041 0.67323 Alpha virt. eigenvalues -- 0.67707 0.67904 0.68035 0.68387 0.68993 Alpha virt. eigenvalues -- 0.69060 0.69686 0.70084 0.70437 0.70502 Alpha virt. eigenvalues -- 0.70610 0.71343 0.71823 0.72202 0.72522 Alpha virt. eigenvalues -- 0.72726 0.73028 0.73158 0.73536 0.73903 Alpha virt. eigenvalues -- 0.74326 0.74498 0.74803 0.75127 0.75433 Alpha virt. eigenvalues -- 0.75812 0.76116 0.76371 0.76647 0.76742 Alpha virt. eigenvalues -- 0.77081 0.77369 0.77762 0.78034 0.78081 Alpha virt. eigenvalues -- 0.78685 0.79347 0.79555 0.79756 0.80087 Alpha virt. eigenvalues -- 0.80178 0.80429 0.80809 0.81364 0.81777 Alpha virt. eigenvalues -- 0.82346 0.82735 0.82906 0.83456 0.83695 Alpha virt. eigenvalues -- 0.83814 0.84171 0.84693 0.85075 0.85602 Alpha virt. eigenvalues -- 0.86035 0.86263 0.86829 0.87090 0.87333 Alpha virt. eigenvalues -- 0.87897 0.88125 0.88324 0.88658 0.88908 Alpha virt. eigenvalues -- 0.89019 0.89345 0.89984 0.90365 0.90504 Alpha virt. eigenvalues -- 0.90972 0.91403 0.91427 0.91658 0.91872 Alpha virt. eigenvalues -- 0.92089 0.92551 0.92934 0.93296 0.93344 Alpha virt. eigenvalues -- 0.93869 0.94459 0.95121 0.95184 0.95479 Alpha virt. eigenvalues -- 0.95516 0.96082 0.96448 0.96766 0.97260 Alpha virt. eigenvalues -- 0.97538 0.97883 0.98038 0.98870 0.99093 Alpha virt. eigenvalues -- 0.99974 1.00113 1.00404 1.00883 1.00966 Alpha virt. eigenvalues -- 1.01260 1.02021 1.02236 1.02519 1.03283 Alpha virt. eigenvalues -- 1.03743 1.04341 1.04610 1.05087 1.05791 Alpha virt. eigenvalues -- 1.05991 1.06701 1.06851 1.07295 1.08127 Alpha virt. eigenvalues -- 1.08226 1.08804 1.09313 1.09719 1.10315 Alpha virt. eigenvalues -- 1.10813 1.11075 1.11896 1.12302 1.12703 Alpha virt. eigenvalues -- 1.13144 1.13414 1.14547 1.14665 1.15043 Alpha virt. eigenvalues -- 1.15456 1.15952 1.16669 1.17289 1.17969 Alpha virt. eigenvalues -- 1.18271 1.18611 1.19125 1.19901 1.20215 Alpha virt. eigenvalues -- 1.20402 1.20863 1.21275 1.22205 1.22261 Alpha virt. eigenvalues -- 1.22616 1.22781 1.23723 1.24063 1.25415 Alpha virt. eigenvalues -- 1.25512 1.26325 1.26869 1.27175 1.27486 Alpha virt. eigenvalues -- 1.27899 1.28130 1.28488 1.29067 1.29480 Alpha virt. eigenvalues -- 1.30614 1.31032 1.31744 1.32425 1.32708 Alpha virt. eigenvalues -- 1.33489 1.33871 1.34125 1.34758 1.35555 Alpha virt. eigenvalues -- 1.36026 1.36727 1.37102 1.37588 1.38390 Alpha virt. eigenvalues -- 1.38942 1.39565 1.40832 1.41198 1.41968 Alpha virt. eigenvalues -- 1.42165 1.42330 1.42941 1.43411 1.43522 Alpha virt. eigenvalues -- 1.44015 1.44929 1.45207 1.45454 1.45511 Alpha virt. eigenvalues -- 1.46609 1.46990 1.47281 1.48071 1.48909 Alpha virt. eigenvalues -- 1.50185 1.51116 1.51589 1.51870 1.52447 Alpha virt. eigenvalues -- 1.53275 1.53629 1.54051 1.54317 1.54581 Alpha virt. eigenvalues -- 1.55922 1.56742 1.56951 1.58035 1.58828 Alpha virt. eigenvalues -- 1.59150 1.59880 1.60406 1.61007 1.61615 Alpha virt. eigenvalues -- 1.63135 1.63458 1.64864 1.65414 1.66112 Alpha virt. eigenvalues -- 1.66583 1.67616 1.68551 1.68927 1.70154 Alpha virt. eigenvalues -- 1.70736 1.72170 1.72551 1.73377 1.73920 Alpha virt. eigenvalues -- 1.74956 1.76021 1.76412 1.76816 1.77761 Alpha virt. eigenvalues -- 1.77976 1.79151 1.79596 1.80220 1.81082 Alpha virt. eigenvalues -- 1.82437 1.83502 1.83878 1.85275 1.85838 Alpha virt. eigenvalues -- 1.87205 1.87592 1.88364 1.89729 1.90402 Alpha virt. eigenvalues -- 1.90832 1.91339 1.92197 1.92723 1.94164 Alpha virt. eigenvalues -- 1.94573 1.95007 1.96601 1.97001 1.97658 Alpha virt. eigenvalues -- 1.98494 1.99963 2.00632 2.01076 2.01746 Alpha virt. eigenvalues -- 2.02747 2.03120 2.04249 2.04546 2.06095 Alpha virt. eigenvalues -- 2.06591 2.07498 2.08252 2.08714 2.09696 Alpha virt. eigenvalues -- 2.10743 2.11275 2.12955 2.13866 2.15844 Alpha virt. eigenvalues -- 2.16242 2.16640 2.18038 2.18433 2.19865 Alpha virt. eigenvalues -- 2.21474 2.22824 2.24009 2.24900 2.25405 Alpha virt. eigenvalues -- 2.26839 2.27679 2.28687 2.29475 2.30175 Alpha virt. eigenvalues -- 2.31801 2.33054 2.34014 2.34808 2.35541 Alpha virt. eigenvalues -- 2.36800 2.37902 2.38602 2.39559 2.41752 Alpha virt. eigenvalues -- 2.42089 2.43250 2.45692 2.45832 2.46846 Alpha virt. eigenvalues -- 2.47624 2.48606 2.49065 2.49555 2.51156 Alpha virt. eigenvalues -- 2.52321 2.52646 2.55038 2.55620 2.56172 Alpha virt. eigenvalues -- 2.57082 2.57966 2.58005 2.60702 2.61835 Alpha virt. eigenvalues -- 2.62870 2.63442 2.64700 2.66203 2.66499 Alpha virt. eigenvalues -- 2.68504 2.71098 2.73740 2.74608 2.76202 Alpha virt. eigenvalues -- 2.76749 2.77293 2.78949 2.80431 2.81516 Alpha virt. eigenvalues -- 2.82817 2.84433 2.85284 2.85735 2.86716 Alpha virt. eigenvalues -- 2.87835 2.87962 2.88716 2.89346 2.89766 Alpha virt. eigenvalues -- 2.90134 2.92437 2.92903 2.93580 2.93895 Alpha virt. eigenvalues -- 2.94608 2.95271 2.95727 2.97319 2.98587 Alpha virt. eigenvalues -- 2.98998 3.01116 3.01912 3.02542 3.03854 Alpha virt. eigenvalues -- 3.06087 3.06763 3.08114 3.08482 3.09202 Alpha virt. eigenvalues -- 3.11173 3.11382 3.12508 3.12873 3.13933 Alpha virt. eigenvalues -- 3.14322 3.14448 3.15414 3.16733 3.17113 Alpha virt. eigenvalues -- 3.17607 3.18096 3.19922 3.21486 3.22443 Alpha virt. eigenvalues -- 3.22768 3.23154 3.23616 3.25811 3.26246 Alpha virt. eigenvalues -- 3.26819 3.28613 3.29108 3.30119 3.30816 Alpha virt. eigenvalues -- 3.31444 3.32339 3.32777 3.33925 3.33977 Alpha virt. eigenvalues -- 3.35153 3.35424 3.36673 3.37237 3.37803 Alpha virt. eigenvalues -- 3.38536 3.38925 3.39419 3.39784 3.41057 Alpha virt. eigenvalues -- 3.41421 3.41747 3.42132 3.42571 3.43467 Alpha virt. eigenvalues -- 3.44107 3.44722 3.45127 3.45422 3.45817 Alpha virt. eigenvalues -- 3.46418 3.47394 3.47943 3.48165 3.48780 Alpha virt. eigenvalues -- 3.49016 3.49427 3.49749 3.50776 3.51204 Alpha virt. eigenvalues -- 3.52380 3.53893 3.54932 3.55222 3.55769 Alpha virt. eigenvalues -- 3.56950 3.57284 3.57878 3.58518 3.58971 Alpha virt. eigenvalues -- 3.59392 3.59711 3.60196 3.60620 3.61706 Alpha virt. eigenvalues -- 3.61950 3.62820 3.63069 3.63640 3.64781 Alpha virt. eigenvalues -- 3.65290 3.65638 3.65931 3.66084 3.66221 Alpha virt. eigenvalues -- 3.66875 3.67705 3.68298 3.68813 3.69487 Alpha virt. eigenvalues -- 3.69956 3.70638 3.70843 3.72117 3.72845 Alpha virt. eigenvalues -- 3.73869 3.74030 3.74567 3.75831 3.76607 Alpha virt. eigenvalues -- 3.76785 3.77645 3.78157 3.78922 3.79711 Alpha virt. eigenvalues -- 3.81582 3.82497 3.83079 3.83196 3.84091 Alpha virt. eigenvalues -- 3.84242 3.85315 3.86131 3.87362 3.87780 Alpha virt. eigenvalues -- 3.88987 3.89335 3.90399 3.91078 3.91782 Alpha virt. eigenvalues -- 3.93126 3.95025 3.96203 3.96911 3.97117 Alpha virt. eigenvalues -- 3.98024 3.99323 4.00240 4.01366 4.02858 Alpha virt. eigenvalues -- 4.03811 4.04785 4.05673 4.06327 4.06643 Alpha virt. eigenvalues -- 4.07186 4.07727 4.08903 4.10228 4.11828 Alpha virt. eigenvalues -- 4.12416 4.13701 4.15025 4.15612 4.16426 Alpha virt. eigenvalues -- 4.17637 4.18894 4.20684 4.21201 4.23095 Alpha virt. eigenvalues -- 4.23983 4.25632 4.26110 4.28955 4.31660 Alpha virt. eigenvalues -- 4.37508 4.38525 4.39867 4.42906 4.49922 Alpha virt. eigenvalues -- 4.51291 4.52616 4.54811 4.55949 4.56827 Alpha virt. eigenvalues -- 4.62932 4.67501 4.68312 4.75572 4.79414 Alpha virt. eigenvalues -- 4.79928 4.81017 4.82096 4.83000 4.85672 Alpha virt. eigenvalues -- 4.86751 4.94291 5.00141 5.01680 5.02471 Alpha virt. eigenvalues -- 5.03100 5.05177 5.06693 5.07317 5.09454 Alpha virt. eigenvalues -- 5.11451 5.12571 5.13053 5.17929 5.18460 Alpha virt. eigenvalues -- 5.22230 5.24682 5.26092 5.27335 5.28663 Alpha virt. eigenvalues -- 5.32005 5.34032 5.39076 5.40162 5.45418 Alpha virt. eigenvalues -- 5.52908 5.53738 5.56594 5.64447 5.65331 Alpha virt. eigenvalues -- 5.75830 5.77627 5.91204 5.95021 6.34061 Alpha virt. eigenvalues -- 6.43889 6.48993 6.61219 6.72749 6.83946 Alpha virt. eigenvalues -- 6.98892 7.08427 7.18626 7.24930 7.48543 Alpha virt. eigenvalues -- 8.16286 8.25407 8.26859 8.27420 8.28724 Alpha virt. eigenvalues -- 8.30349 8.32286 8.32817 8.34880 8.37806 Alpha virt. eigenvalues -- 8.39096 8.42284 8.42620 8.43147 8.43332 Alpha virt. eigenvalues -- 8.47815 8.48786 8.49704 8.51087 8.51673 Alpha virt. eigenvalues -- 8.52662 8.53470 8.53722 8.54453 8.56280 Alpha virt. eigenvalues -- 8.56432 8.56645 8.58466 8.58703 8.60479 Alpha virt. eigenvalues -- 8.61789 8.65913 8.66792 8.70106 8.71385 Alpha virt. eigenvalues -- 8.71544 8.72679 8.75057 8.75222 8.77032 Alpha virt. eigenvalues -- 8.77288 8.78049 8.79018 8.79563 8.80740 Alpha virt. eigenvalues -- 8.82289 8.83739 8.88404 8.89065 8.93080 Alpha virt. eigenvalues -- 8.94374 8.97322 9.06848 9.16000 9.17106 Alpha virt. eigenvalues -- 9.18868 9.25198 9.25913 9.50390 9.55401 Alpha virt. eigenvalues -- 9.75328 9.77936 17.35613 17.77656 17.86038 Alpha virt. eigenvalues -- 23.71558 23.72131 23.87122 23.92128 23.97581 Alpha virt. eigenvalues -- 24.00654 24.01746 24.02555 24.03937 24.05885 Alpha virt. eigenvalues -- 24.06992 24.07321 24.09301 24.11231 24.14907 Alpha virt. eigenvalues -- 24.16164 24.18082 24.18784 24.21191 24.24518 Alpha virt. eigenvalues -- 24.26194 24.28498 35.59965 35.62332 35.72637 Alpha virt. eigenvalues -- 35.77411 35.88392 50.15796 66.84874 66.90286 Alpha virt. eigenvalues -- 189.38668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.601329 -0.006110 0.000019 -0.005972 -0.051372 -0.048429 2 F -0.006110 9.253962 -0.001291 -0.002789 -0.006179 0.000195 3 F 0.000019 -0.001291 9.375208 0.000013 0.000031 -0.000001 4 O -0.005972 -0.002789 0.000013 8.412725 -0.046781 0.010394 5 N -0.051372 -0.006179 0.000031 -0.046781 6.685792 0.002176 6 N -0.048429 0.000195 -0.000001 0.010394 0.002176 7.150968 7 N -0.012882 0.001759 -0.000024 0.038345 0.127625 0.001294 8 N -0.001022 0.000951 0.000079 -0.002558 0.044863 -0.000107 9 N 0.000056 0.000000 0.000000 0.000000 0.000000 0.000013 10 C -0.472560 -0.120076 -0.000526 0.389057 -0.038392 -0.124651 11 C 0.385084 -0.086445 0.000612 -0.174819 -0.132559 -0.266388 12 C 0.795193 0.044889 0.001832 -0.071979 -0.760117 0.123356 13 C -0.180566 -0.055398 0.006036 -0.068102 0.163355 0.015684 14 C -0.028432 0.010800 -0.000548 0.083211 -0.011807 0.014976 15 C -1.761896 0.019622 0.000049 0.027245 -0.042802 0.174370 16 C -0.104642 0.280458 -0.025244 0.033725 0.148398 0.008709 17 C -0.051085 0.012873 -0.080307 -0.148036 0.204628 0.006402 18 C 2.189881 0.003007 -0.000001 -0.074677 -0.032331 0.104791 19 C -0.024081 -0.048164 -0.150021 0.020692 0.031356 0.001857 20 C 0.007497 -0.001026 -0.129783 0.052321 -0.041628 -0.000114 21 C 0.012462 -0.016010 -0.000914 -0.018463 0.387161 0.007750 22 C -2.367176 -0.003938 -0.000001 0.016202 0.011287 0.023986 23 C -0.010111 0.044850 0.377018 0.011490 0.062119 -0.000437 24 C 0.310026 0.000171 0.000000 -0.015268 0.000856 -0.166908 25 C -0.001192 -0.002801 -0.000012 0.025250 -0.132689 0.000286 26 C -0.248574 0.000020 0.000000 -0.002434 -0.000803 0.044597 27 C 0.190480 -0.000011 0.000000 0.003326 0.001655 0.105844 28 C 0.020459 0.000002 0.000000 -0.000412 -0.000016 0.008465 29 C -0.023678 -0.000006 0.000000 0.005908 0.000318 0.020674 30 C -0.043716 0.000001 0.000000 0.000618 0.000121 0.028906 31 C -0.013464 0.000000 0.000000 0.000108 0.000015 0.002731 32 H -0.189020 0.022004 -0.000035 -0.010904 -0.021247 0.007768 33 H -0.051126 0.002241 0.000018 0.028958 0.027743 -0.030714 34 H -0.072002 -0.026407 -0.000335 0.009148 0.084701 0.003317 35 H 0.004947 -0.000562 0.000063 -0.014565 -0.000909 -0.010864 36 H -0.007399 0.001600 -0.000990 0.006438 0.009114 0.004948 37 H 0.005636 -0.000809 -0.000003 0.004016 -0.001261 0.009796 38 H 0.004406 0.000017 0.000101 0.102885 -0.000351 -0.002632 39 H -0.003016 -0.001010 -0.005236 0.024243 -0.003792 0.003114 40 H 0.001790 -0.017373 -0.013207 0.000140 -0.003384 -0.000045 41 H 0.000225 0.000600 -0.011976 -0.000310 -0.002223 -0.000028 42 H 0.000706 0.007620 0.000022 -0.000354 -0.045517 0.000352 43 H -0.206190 -0.000101 0.000000 -0.000286 -0.000362 0.003736 44 H -0.000061 -0.000055 -0.000015 0.001344 0.025567 -0.000089 45 H 0.010629 0.000003 0.000000 0.000174 -0.000041 0.007702 46 H -0.008908 -0.000006 0.000000 0.003672 -0.000581 0.006687 47 H 0.000082 0.000000 0.000000 -0.000006 0.000002 -0.000382 48 H 0.001338 0.000000 0.000000 -0.000094 0.000009 -0.000621 7 8 9 10 11 12 1 S -0.012882 -0.001022 0.000056 -0.472560 0.385084 0.795193 2 F 0.001759 0.000951 0.000000 -0.120076 -0.086445 0.044889 3 F -0.000024 0.000079 0.000000 -0.000526 0.000612 0.001832 4 O 0.038345 -0.002558 0.000000 0.389057 -0.174819 -0.071979 5 N 0.127625 0.044863 0.000000 -0.038392 -0.132559 -0.760117 6 N 0.001294 -0.000107 0.000013 -0.124651 -0.266388 0.123356 7 N 7.225601 -0.019306 0.000000 -0.147011 -0.106877 -0.360548 8 N -0.019306 6.997615 0.000000 0.008420 0.006307 0.024155 9 N 0.000000 0.000000 6.985124 -0.000007 0.000017 0.000000 10 C -0.147011 0.008420 -0.000007 13.741137 -1.670044 -2.883764 11 C -0.106877 0.006307 0.000017 -1.670044 8.709004 0.736155 12 C -0.360548 0.024155 0.000000 -2.883764 0.736155 13.792782 13 C 0.148469 -0.018536 -0.000001 2.308943 -1.766053 -2.311639 14 C -0.025860 0.000895 0.000001 0.204342 -0.498882 -0.087146 15 C -0.012372 0.003601 0.000007 -1.668248 0.824299 0.017248 16 C 0.097653 0.005741 0.000000 -0.512877 -0.611202 -0.766947 17 C 0.159939 0.006206 0.000000 -1.119521 -0.139594 -1.620829 18 C -0.023797 -0.001025 -0.001790 -0.781169 0.577310 0.586504 19 C 0.009031 -0.000441 0.000000 -0.944337 0.218873 0.073757 20 C -0.004112 0.005684 0.000000 -0.081451 0.427990 0.291785 21 C -0.102092 0.140960 0.000000 -0.189081 -0.046309 -0.294952 22 C 0.017460 0.000318 0.000074 0.423891 -0.485765 -0.488838 23 C 0.039965 -0.001598 0.000000 -0.511992 -0.206275 -0.381464 24 C -0.005319 -0.000049 0.029428 -0.082085 0.078062 0.021118 25 C 0.417894 0.254152 0.000000 0.036225 -0.003232 -0.169244 26 C -0.000199 -0.000025 0.003624 -0.046789 -0.016962 0.024930 27 C 0.001293 -0.000033 -0.009130 0.035533 -0.021904 0.020194 28 C -0.000353 -0.000004 -0.029360 -0.007659 -0.001569 0.006759 29 C 0.002583 0.000009 -0.010824 0.060738 -0.024596 -0.035117 30 C 0.000373 0.000000 0.506683 0.012987 -0.015309 -0.003802 31 C 0.000062 0.000000 -0.165110 0.003183 -0.005037 -0.001324 32 H 0.007872 0.000572 0.000000 -0.550266 0.383014 0.151155 33 H 0.019340 0.010850 -0.000001 0.211425 -0.032912 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0.000000 3 F 0.000000 -0.000015 0.000000 0.000000 0.000000 0.000000 4 O -0.000286 0.001344 0.000174 0.003672 -0.000006 -0.000094 5 N -0.000362 0.025567 -0.000041 -0.000581 0.000002 0.000009 6 N 0.003736 -0.000089 0.007702 0.006687 -0.000382 -0.000621 7 N 0.000038 -0.042513 0.000041 -0.000859 -0.000004 -0.000009 8 N -0.000008 -0.020431 -0.000001 -0.000033 0.000000 0.000001 9 N -0.000014 0.000000 -0.000068 -0.000367 -0.000144 0.000456 10 C 0.012247 0.012283 -0.003800 0.029579 0.000150 -0.002038 11 C -0.005308 0.000761 -0.002777 -0.012135 0.000171 0.000640 12 C -0.016368 -0.008924 0.004942 -0.011408 -0.000195 0.000799 13 C 0.006641 0.003008 -0.000741 0.008406 0.000027 -0.000364 14 C -0.007912 0.000394 0.000224 0.002673 0.000037 0.000335 15 C -0.001646 0.000515 -0.007858 -0.023825 0.001694 0.004854 16 C 0.002106 0.001214 -0.000080 -0.000426 0.000004 0.000003 17 C 0.000306 0.000510 -0.000123 -0.001215 -0.000001 -0.000024 18 C -0.190610 -0.000471 0.011615 -0.021488 -0.002380 -0.000928 19 C -0.000002 0.001176 0.000014 -0.000297 0.000000 0.000006 20 C 0.000002 -0.001350 -0.000009 -0.000851 0.000000 0.000019 21 C -0.000634 -0.025662 0.000093 -0.000361 -0.000003 0.000010 22 C 0.589317 0.000007 -0.036754 0.010624 0.009894 -0.000797 23 C 0.000048 -0.000576 -0.000002 -0.000014 0.000000 -0.000002 24 C -0.065092 0.000065 -0.078162 -0.135535 0.035331 0.038614 25 C 0.000082 0.423269 0.000011 0.000112 0.000000 -0.000010 26 C 0.091882 -0.000037 0.406038 -0.005666 -0.005633 -0.001029 27 C -0.020179 -0.000095 0.010976 0.413750 -0.008565 -0.018851 28 C -0.038197 0.000009 0.063049 -0.018005 0.375246 0.020257 29 C 0.016672 0.000034 -0.025260 0.124230 0.018652 0.380660 30 C 0.012423 0.000004 -0.004485 0.004507 -0.011768 -0.009952 31 C 0.001949 0.000000 0.017232 0.018971 -0.085580 -0.085819 32 H 0.010072 0.000009 -0.000646 -0.001530 0.000017 0.000016 33 H -0.004888 -0.003046 -0.000283 -0.001324 0.000002 -0.000074 34 H 0.004892 0.002584 -0.000652 0.000343 0.000025 -0.000002 35 H -0.000262 -0.000040 0.000075 -0.003958 -0.000009 0.000168 36 H -0.000162 -0.000008 -0.000020 0.000053 0.000001 -0.000009 37 H -0.001294 0.000021 0.000545 0.001352 -0.000017 -0.000017 38 H -0.000240 -0.004183 0.000094 -0.004128 -0.000011 0.000192 39 H 0.000036 -0.000553 -0.000002 0.000571 0.000000 -0.000024 40 H -0.000005 -0.000015 0.000000 0.000001 0.000000 0.000000 41 H 0.000002 0.000128 0.000000 -0.000017 0.000000 0.000001 42 H -0.000127 0.000805 0.000014 -0.000029 -0.000001 0.000000 43 H 0.831182 0.000004 -0.044036 -0.000352 0.002288 -0.000365 44 H 0.000004 0.619395 0.000000 0.000071 0.000000 -0.000003 45 H -0.044036 0.000000 0.682849 -0.001034 -0.013240 0.001851 46 H -0.000352 0.000071 -0.001034 0.670385 0.001744 -0.014652 47 H 0.002288 0.000000 -0.013240 0.001744 0.610813 -0.000563 48 H -0.000365 -0.000003 0.001851 -0.014652 -0.000563 0.607988 Mulliken charges: 1 1 S -0.547563 2 F -0.311075 3 F -0.340632 4 O -0.652839 5 N 0.358254 6 N -0.253436 7 N -0.494570 8 N -0.445948 9 N -0.308668 10 C 0.418468 11 C 0.121593 12 C -0.282737 13 C 0.251435 14 C -0.347547 15 C 1.008687 16 C 0.159092 17 C 0.021837 18 C -0.041989 19 C 0.029602 20 C -0.247968 21 C 0.353039 22 C 0.531605 23 C -0.247835 24 C 0.804638 25 C 0.262621 26 C -0.195276 27 C -0.060363 28 C -0.391388 29 C -0.461418 30 C 0.779685 31 C -0.662411 32 H 0.046323 33 H 0.127307 34 H 0.063889 35 H 0.037258 36 H 0.030588 37 H 0.050237 38 H 0.485029 39 H 0.040782 40 H 0.067817 41 H 0.062911 42 H 0.023777 43 H 0.018716 44 H 0.014950 45 H 0.001903 46 H -0.028730 47 H 0.072321 48 H 0.078029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.547563 2 F -0.311075 3 F -0.340632 4 O -0.167810 5 N 0.358254 6 N -0.253436 7 N -0.494570 8 N -0.445948 9 N -0.308668 10 C 0.418468 11 C 0.167916 12 C -0.091541 13 C 0.251435 14 C -0.229464 15 C 1.008687 16 C 0.159092 17 C 0.062619 18 C -0.041989 19 C 0.097420 20 C -0.185057 21 C 0.376815 22 C 0.550321 23 C -0.247835 24 C 0.804638 25 C 0.277571 26 C -0.193372 27 C -0.089093 28 C -0.319068 29 C -0.383389 30 C 0.779685 31 C -0.662411 Electronic spatial extent (au): = 17700.0975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4854 Y= -3.8103 Z= 5.8566 Tot= 8.8831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -269.7357 YY= -196.2788 ZZ= -170.4219 XY= -5.6182 XZ= 27.5726 YZ= -6.7282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5902 YY= 15.8666 ZZ= 41.7235 XY= -5.6182 XZ= 27.5726 YZ= -6.7282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -669.7315 YYY= -2.1990 ZZZ= -32.5980 XYY= 19.2971 XXY= -146.1982 XXZ= 249.7364 XZZ= -26.5702 YZZ= 13.6625 YYZ= -38.6864 XYZ= 29.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27997.8825 YYYY= -3235.3165 ZZZZ= -1985.0136 XXXY= -841.3865 XXXZ= 1767.0240 YYYX= 398.2680 YYYZ= -18.2072 ZZZX= 51.5878 ZZZY= 118.3826 XXYY= -4129.1507 XXZZ= -3565.8971 YYZZ= -861.3692 XXYZ= 60.9389 YYXZ= 72.7335 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vD.01\HF=-1795.8710228\RMSD=4.957e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 1 days 17 hours 24 minutes 3.5 seconds. File lengths (MBytes): RWF= 2332 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 26 07:13:51 2023.