Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_toluene_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_toluene_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-23140.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= 23142. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 11-Feb-2024 ****************************************** %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=tolue ne) ---------------------------------------------------------------------- 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=13,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=13/2; 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 -2.9368 8.03499 6.7045 F -2.02346 10.80104 2.88006 F 2.34527 9.52031 -0.07666 O 1.11532 8.39589 4.4128 N 1.1367 11.17558 5.04379 N 2.19911 10.90616 5.84713 N 2.70108 12.56879 4.37564 N -0.47304 7.34366 6.49908 N 3.68193 4.16382 12.05984 C 3.09943 11.77171 5.40198 C 1.46096 12.15744 4.17514 C -0.06852 10.38225 5.12982 C -0.03786 9.16571 4.16981 C -1.32447 8.30267 4.37751 C -1.31625 7.07995 3.46013 C -1.4477 7.87381 5.80963 C -2.16796 7.34234 8.06975 C -0.85684 7.03822 7.78774 C 2.91043 4.6563 11.33288 C 0.10795 6.43274 8.70714 C -0.19438 6.25588 10.06659 C 0.7176 5.67467 10.92942 C 1.9682 5.25517 10.44811 C 2.28319 5.43112 9.09253 C 1.36171 6.01278 8.23765 C 0.05477 9.65379 2.73316 C 1.16806 9.34505 1.94995 C 1.26024 9.83292 0.65511 C 0.27755 10.63113 0.08881 C -0.83753 10.94628 0.85803 C -0.92744 10.45742 2.15119 H 4.08387 11.8316 5.8452 H 0.76676 12.53624 3.43637 H 0.99988 7.99125 5.29027 H -2.19003 8.92686 4.1352 H -2.71664 7.18397 8.98694 H -1.15145 6.58635 10.45864 H 0.47496 5.54466 11.97872 H 3.24936 5.10825 8.71941 H 1.60385 6.14309 7.18853 H 1.95971 8.73269 2.36255 H 0.38709 10.99492 -0.92618 H -1.63671 11.56732 0.46962 H -0.92975 11.01979 4.9159 H -0.14211 10.03604 6.16338 H -0.42787 6.47297 3.64921 H -2.2016 6.46219 3.62737 H -1.30595 7.38522 2.41056 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936798 8.034993 6.704502 2 9 0 -2.023461 10.801044 2.880056 3 9 0 2.345274 9.520311 -0.076656 4 8 0 1.115323 8.395895 4.412799 5 7 0 1.136697 11.175575 5.043787 6 7 0 2.199111 10.906159 5.847134 7 7 0 2.701081 12.568792 4.375644 8 7 0 -0.473039 7.343657 6.499075 9 7 0 3.681931 4.163822 12.059842 10 6 0 3.099429 11.771712 5.401977 11 6 0 1.460957 12.157442 4.175138 12 6 0 -0.068518 10.382251 5.129821 13 6 0 -0.037857 9.165709 4.169814 14 6 0 -1.324468 8.302668 4.377515 15 6 0 -1.316249 7.079951 3.460127 16 6 0 -1.447699 7.873811 5.809629 17 6 0 -2.167961 7.342344 8.069752 18 6 0 -0.856842 7.038216 7.787743 19 6 0 2.910428 4.656302 11.332880 20 6 0 0.107947 6.432741 8.707137 21 6 0 -0.194376 6.255875 10.066594 22 6 0 0.717599 5.674670 10.929420 23 6 0 1.968199 5.255166 10.448107 24 6 0 2.283192 5.431125 9.092534 25 6 0 1.361714 6.012784 8.237651 26 6 0 0.054769 9.653789 2.733158 27 6 0 1.168057 9.345050 1.949946 28 6 0 1.260236 9.832917 0.655112 29 6 0 0.277547 10.631125 0.088810 30 6 0 -0.837530 10.946283 0.858030 31 6 0 -0.927436 10.457421 2.151195 32 1 0 4.083867 11.831602 5.845203 33 1 0 0.766755 12.536240 3.436370 34 1 0 0.999883 7.991245 5.290270 35 1 0 -2.190033 8.926858 4.135199 36 1 0 -2.716637 7.183974 8.986944 37 1 0 -1.151454 6.586352 10.458640 38 1 0 0.474964 5.544660 11.978723 39 1 0 3.249363 5.108253 8.719405 40 1 0 1.603847 6.143087 7.188535 41 1 0 1.959710 8.732685 2.362551 42 1 0 0.387094 10.994924 -0.926182 43 1 0 -1.636705 11.567317 0.469616 44 1 0 -0.929746 11.019787 4.915897 45 1 0 -0.142107 10.036042 6.163382 46 1 0 -0.427866 6.472969 3.649206 47 1 0 -2.201599 6.462194 3.627372 48 1 0 -1.305950 7.385218 2.410556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807454 0.000000 3 F 8.722990 5.428468 0.000000 4 O 4.669244 4.240991 4.788768 0.000000 5 N 5.405052 3.848195 5.515387 2.850478 0.000000 6 N 5.946111 5.161852 6.085493 3.087611 1.358924 7 N 7.600302 5.261465 5.407662 4.464200 2.198810 8 N 2.567149 5.239717 7.478031 2.825358 4.403715 9 N 9.352711 12.683560 13.333162 9.109072 10.240504 10 C 7.217733 5.791915 5.971011 4.038724 2.082306 11 C 6.537011 3.957047 5.080770 3.784862 1.350466 12 C 4.026943 3.009756 5.803166 2.420994 1.445444 13 C 4.013355 2.877572 4.882373 1.407650 2.486557 14 C 2.843612 2.995473 5.898246 2.441826 3.841204 15 C 3.750234 3.831862 5.645435 2.924352 5.029817 16 C 1.744762 4.181219 7.193466 2.965263 4.262307 17 C 1.713120 6.238303 9.564350 5.026254 5.896685 18 C 2.548174 6.293271 8.846644 4.137992 5.349881 19 C 8.187032 11.556442 12.415937 8.068115 9.230370 20 C 3.980984 7.588138 9.575685 4.828055 6.080537 21 C 4.689329 8.697726 10.954081 6.185499 7.155683 22 C 6.064295 9.929017 11.771660 7.073160 8.066987 23 C 6.767645 10.196348 11.362407 6.856859 8.059114 24 C 6.303263 9.272442 10.039888 5.661599 7.120780 25 C 4.991701 7.942963 9.077325 4.513249 6.075015 26 C 5.228914 2.378406 3.627573 2.351226 2.970759 27 C 6.416532 3.629161 2.350249 2.639947 3.594949 28 C 7.579099 4.082929 1.345554 4.025698 4.591128 29 C 7.799955 3.621404 2.353037 4.939130 5.058296 30 C 6.860304 2.348641 3.610717 4.791085 4.633650 31 C 5.535187 1.360362 4.068430 3.679349 3.625394 32 H 8.027601 6.866848 6.590386 4.761105 3.123852 33 H 6.682680 3.332521 4.891718 4.268181 2.138237 34 H 4.183231 4.779614 5.740385 0.973151 3.196784 35 H 2.820354 2.261792 6.217790 3.359220 4.116964 36 H 2.445863 7.131463 10.640971 6.088963 6.806581 37 H 4.402223 8.715444 11.481624 6.705589 7.457696 38 H 6.757165 10.800807 12.831057 8.110660 8.957591 39 H 7.134019 9.711258 9.882020 5.823193 7.401751 40 H 4.942778 7.308688 8.046015 3.608117 5.490365 41 H 6.581421 4.517917 2.592054 2.242751 3.719420 42 H 8.833843 4.509525 2.594349 5.982473 6.019557 43 H 7.282950 2.558706 4.510521 5.760232 5.363605 44 H 4.017009 2.321359 6.156279 3.364554 2.076250 45 H 3.479555 3.860693 6.737293 2.708460 2.046306 46 H 4.250823 4.676510 5.555056 2.581114 5.148516 47 H 3.533121 4.406340 6.614073 3.918937 5.946967 48 H 4.638949 3.521806 4.906759 3.300456 5.221804 6 7 8 9 10 6 N 0.000000 7 N 2.276314 0.000000 8 N 4.500759 6.471942 0.000000 9 N 9.287390 11.430332 7.635264 0.000000 10 C 1.325865 1.359183 5.794292 10.126523 0.000000 11 C 2.214983 1.321862 5.684501 11.445490 2.082910 12 C 2.435397 3.608382 3.357313 10.037924 3.469951 13 C 3.293417 4.373228 2.989099 10.055259 4.260521 14 C 4.620991 5.865566 2.479042 10.060429 5.714425 15 C 5.717991 6.863271 3.164767 10.365361 6.729162 16 C 4.742970 6.427405 1.306278 8.896195 6.003015 17 C 6.059053 8.041751 2.310798 7.761769 7.381173 18 C 5.297716 7.408678 1.378863 6.863922 6.614374 19 C 8.346262 10.538238 6.483471 1.168857 9.265009 20 C 5.706492 7.945898 2.458221 5.400184 6.955405 21 C 6.719953 8.979059 3.740069 4.834819 7.939286 22 C 7.442646 9.716743 4.881710 3.513941 8.567360 23 C 7.290816 9.534204 5.090805 2.593376 8.319163 24 C 6.365193 8.565627 4.240356 3.516738 7.381700 25 C 5.510075 7.725946 2.856604 4.838513 6.650260 26 C 3.982898 4.265908 4.449429 11.414161 4.569261 27 C 4.322986 4.315864 5.233865 11.635063 4.640625 28 C 5.384276 4.837707 6.584266 12.964224 5.447411 29 C 6.076705 5.291977 7.243088 14.025742 6.123210 30 C 5.840715 5.246705 6.703220 13.853083 6.068643 31 C 4.861751 4.751021 5.367128 12.610985 5.339531 32 H 2.099703 2.148290 6.429198 9.878165 1.081274 33 H 3.243546 2.150561 6.154687 12.367696 3.144755 34 H 3.200776 4.968355 2.012481 8.226157 4.325795 35 H 5.110082 6.102827 3.323026 10.952919 6.138105 36 H 6.919367 8.922557 3.353912 7.713993 8.229578 37 H 7.152133 9.361328 4.088021 5.638627 8.398083 38 H 8.325547 10.587768 5.844796 3.492554 9.429612 39 H 6.555050 8.650348 4.876799 3.498226 7.445099 40 H 4.984030 7.099716 2.496033 5.653809 6.091796 41 H 4.113833 4.395212 4.995848 10.857164 4.446657 42 H 7.012068 5.995078 8.319016 15.038508 6.928619 43 H 6.638397 5.922533 7.453040 14.745608 6.841120 44 H 3.266475 3.984243 4.028519 10.922810 4.127459 45 H 2.517622 4.206489 2.733339 9.158301 3.754976 46 H 5.602238 6.890361 2.980250 9.641649 6.602325 47 H 6.636446 7.866811 3.465772 10.535891 7.709806 48 H 6.040906 6.840125 4.172704 11.329831 6.899079 11 12 13 14 15 11 C 0.000000 12 C 2.530221 0.000000 13 C 3.346183 1.550009 0.000000 14 C 4.760129 2.543234 1.563121 0.000000 15 C 5.831383 3.905112 2.547220 1.528629 0.000000 16 C 5.429672 2.942202 2.519057 1.500018 2.483476 17 C 7.177899 4.721429 4.803282 3.907213 4.694987 18 C 6.680538 4.343797 4.276257 3.667038 4.352132 19 C 10.469066 8.952014 8.963071 8.922300 9.258462 20 C 7.425756 5.331694 5.298837 4.928901 5.475247 21 C 8.501640 6.435413 6.577511 6.150780 6.751526 22 C 9.391445 7.510968 7.645282 7.348733 7.867763 23 C 9.340709 7.662857 7.663783 7.548577 7.934060 24 C 8.372586 6.763674 6.600573 6.594875 6.884665 25 C 7.366864 5.549452 5.333576 5.230659 5.579881 26 C 3.213246 2.507957 1.520126 2.536086 3.005464 27 C 3.598169 3.566021 2.532628 3.632125 3.685525 28 C 4.223066 4.700040 3.805699 4.783162 4.699490 29 C 4.519754 5.059001 4.347588 5.136259 5.149447 30 C 4.213449 4.376952 3.844195 4.428610 4.684934 31 C 3.562420 3.100904 2.556305 3.123635 3.643046 32 H 3.126491 4.455860 5.186764 6.622505 7.578128 33 H 1.082212 2.864459 3.542008 4.814779 5.840425 34 H 4.337431 2.623763 1.926575 2.516488 3.089393 35 H 4.875243 2.758309 2.165666 1.094318 2.151810 36 H 8.083387 5.667355 5.857293 4.943323 5.702422 37 H 8.794551 6.631584 6.887853 6.321057 7.017833 38 H 10.276040 8.402685 8.622879 8.283896 8.839233 39 H 8.575536 7.190862 6.925860 7.069387 7.238260 40 H 6.728554 5.000562 4.576474 4.597897 4.827598 41 H 3.906813 3.806910 2.728366 3.876960 3.829897 42 H 5.341170 6.103943 5.431002 6.189256 6.121119 43 H 4.865660 5.057776 4.692068 5.101676 5.402065 44 H 2.749262 1.092671 2.188541 2.797927 4.217933 45 H 3.320130 1.092485 2.177765 2.755337 4.174287 46 H 6.013110 4.195693 2.770196 2.163822 1.092430 47 H 6.793395 4.708953 3.504999 2.172422 1.092446 48 H 5.791688 4.231766 2.805922 2.170480 1.093112 16 17 18 19 20 16 C 0.000000 17 C 2.430924 0.000000 18 C 2.227165 1.375157 0.000000 19 C 7.736403 6.607031 5.695071 0.000000 20 C 3.590581 2.532468 1.463797 4.231331 0.000000 21 C 4.723377 3.010454 2.498816 3.715094 1.403853 22 C 5.978043 4.391502 3.769384 2.451194 2.425879 23 C 6.327807 5.207754 4.270557 1.424520 2.806813 24 C 5.537484 4.950920 3.760989 2.452127 2.425584 25 C 4.153494 3.775517 2.485140 3.717392 1.403108 26 C 3.858809 6.225957 5.763774 10.348183 6.787224 27 C 4.889159 7.252025 6.595572 10.632952 7.434044 28 C 6.143293 8.540045 7.947754 11.980618 8.816126 29 C 6.580807 8.971735 8.571429 13.002295 9.588053 30 C 5.859243 8.171129 7.955770 12.780201 9.103542 31 C 4.508864 6.802347 6.592922 11.518920 7.762116 32 H 6.801735 8.011704 7.152665 9.109143 7.290151 33 H 5.681057 7.553631 7.197137 11.359737 8.091212 34 H 2.504832 4.264016 3.254699 7.161366 3.859982 35 H 2.112743 4.241684 4.322666 9.800967 5.692447 36 H 3.490188 1.080448 2.217694 6.599727 2.936140 37 H 4.833075 2.703996 2.724824 4.581296 2.162741 38 H 6.868719 5.049433 4.644215 2.671662 3.409789 39 H 6.178794 5.895813 4.631811 2.673834 3.409239 40 H 3.769446 4.054787 2.686130 4.592742 2.151225 41 H 4.922443 7.179336 6.343256 9.898867 6.998038 42 H 7.647154 10.039745 9.650669 14.029610 10.662658 43 H 6.495648 8.711756 8.641523 13.654635 9.862273 44 H 3.311223 5.000356 4.909758 9.819295 6.040803 45 H 2.550481 3.872253 3.483727 8.061221 4.417804 46 H 2.769449 4.829593 4.198930 8.572242 5.086392 47 H 2.706155 4.528856 4.410086 9.421726 5.580222 48 H 3.436934 5.724631 5.407055 10.238784 6.523285 21 22 23 24 25 21 C 0.000000 22 C 1.383462 0.000000 23 C 2.413235 1.404153 0.000000 24 C 2.786996 2.425808 1.402769 0.000000 25 C 2.413616 2.788337 2.414110 1.385018 0.000000 26 C 8.086234 9.135176 9.084577 7.952259 6.727887 27 C 8.790859 9.711105 9.464994 8.220639 7.118759 28 C 10.172862 11.097156 10.833271 9.571432 8.491090 29 C 10.905123 11.928073 11.792976 10.589129 9.429109 30 C 10.354285 11.473501 11.499152 10.390521 9.145211 31 C 8.991324 10.131045 10.212096 9.151720 7.876544 32 H 8.198307 8.665381 8.301342 7.399574 6.855112 33 H 9.182953 10.160185 10.179487 9.207303 8.121684 34 H 5.220252 6.102968 5.918365 4.760074 3.568233 35 H 6.804281 8.074187 8.403870 7.536913 6.159289 36 H 2.896345 4.224357 5.272854 5.299238 4.308837 37 H 1.085778 2.132172 3.391814 3.872672 3.402615 38 H 2.147110 1.084809 2.157856 3.407736 3.873123 39 H 3.871859 3.408053 2.156705 1.084877 2.147902 40 H 3.395519 3.872863 3.397936 2.143271 1.084551 41 H 8.374184 9.180716 8.801672 7.503173 6.501712 42 H 11.984900 12.998832 12.838192 11.615753 10.476041 43 H 11.063169 12.234114 12.345399 11.285972 10.009282 44 H 7.054453 8.212581 8.499076 7.681172 6.430779 45 H 5.433917 6.517344 6.757887 5.972208 4.769767 46 H 6.425303 7.412887 7.310898 6.169692 4.946534 47 H 6.747969 7.903279 8.084959 7.144540 5.844129 48 H 7.818307 8.921422 8.936409 7.832576 6.554010 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.409048 1.386761 0.000000 29 C 2.827966 2.431219 1.386907 0.000000 30 C 2.445985 2.789015 2.383565 1.390835 0.000000 31 C 1.396149 2.380958 2.722899 2.394909 1.385404 32 H 5.537267 5.464240 6.237361 7.004661 7.062282 33 H 3.051222 3.543190 3.909843 3.882647 3.427759 34 H 3.193136 3.608162 4.994420 5.877578 5.634988 35 H 2.744683 4.028273 4.983604 5.036541 4.080095 36 H 7.272587 8.323487 9.604782 10.001239 9.152336 37 H 8.399239 9.240585 10.604980 11.222103 10.548898 38 H 10.126301 10.747079 12.133836 12.933721 12.432618 39 H 8.167159 8.252749 9.555726 10.668691 10.610679 40 H 5.880056 6.155103 7.511227 8.503391 8.313020 41 H 2.148158 1.082566 2.148284 3.406412 3.871453 42 H 3.911503 3.406479 2.147819 1.083771 2.164598 43 H 3.412667 3.872536 3.381541 2.164678 1.084080 44 H 2.756732 4.000298 4.935481 4.990930 4.059580 45 H 3.457067 4.466211 5.687606 6.118060 5.427606 46 H 3.345100 3.699095 4.806614 5.519446 5.288575 47 H 4.009625 4.741223 5.672778 6.003963 5.443987 48 H 2.664966 3.189642 3.957035 4.293469 3.912919 31 32 33 34 35 31 C 0.000000 32 H 6.375518 0.000000 33 H 2.973793 4.159594 0.000000 34 H 4.432874 4.956536 4.914089 0.000000 35 H 2.805895 7.122041 4.717902 3.519251 0.000000 36 H 7.787436 8.815772 8.461066 5.303735 5.182122 37 H 9.167824 8.729550 9.401754 5.771830 6.822208 38 H 11.076202 9.495783 11.042605 7.141199 8.947756 39 H 9.444609 7.359406 9.447158 5.013060 8.073643 40 H 7.098990 6.349350 7.460018 2.717328 5.609436 41 H 3.369718 5.122909 4.128348 3.168997 4.516675 42 H 3.389270 7.760014 4.642376 6.931225 6.044506 43 H 2.136034 7.854408 3.939170 6.555806 4.551340 44 H 2.821318 5.163232 2.714175 3.610497 2.564793 45 H 4.109981 4.602622 3.809674 2.499532 3.088336 46 H 4.285961 7.341191 6.183500 2.652682 3.059901 47 H 4.445720 8.558995 6.763257 3.918254 2.516464 48 H 3.106279 7.785709 5.646364 3.738568 2.476419 36 37 38 39 40 36 H 0.000000 37 H 2.229986 0.000000 38 H 4.671660 2.457847 0.000000 39 H 6.322448 4.957510 4.302429 0.000000 40 H 4.794195 4.299041 4.957660 2.474301 0.000000 41 H 8.255260 8.934917 10.239079 7.430296 5.488422 42 H 11.064653 12.305154 14.008914 11.656879 9.532546 43 H 9.639752 11.172559 13.160208 11.560804 9.223195 44 H 5.871956 7.101162 9.046200 8.177888 5.946947 45 H 4.768123 5.600748 7.373702 6.505261 4.387983 46 H 5.851107 6.848710 8.429574 6.410256 4.094329 47 H 5.432425 6.912629 8.817648 7.581223 5.221602 48 H 6.728998 8.089111 9.905005 8.107837 5.730523 41 42 43 44 45 41 H 0.000000 42 H 4.290293 0.000000 43 H 4.955052 2.524212 0.000000 44 H 4.483232 5.988704 4.535305 0.000000 45 H 4.534610 7.173662 6.082565 1.773231 0.000000 46 H 3.530201 6.484320 6.125640 4.746572 4.370152 47 H 4.906261 6.926892 6.029329 4.904035 4.842029 48 H 3.533059 5.199057 4.622402 4.430390 4.739736 46 47 48 46 H 0.000000 47 H 1.773900 0.000000 48 H 1.771294 1.770537 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): 0.2372065 0.0717521 0.0647783 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 3123.6661890025 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.72D-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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3658 3546. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3649 3497. Error on total polarization charges = 0.00999 SCF Done: E(RM06L) = -1795.65406234 A.U. after 18 cycles NFock= 18 Conv=0.42D-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 0.12747646D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3658 3546. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3649 3497. 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 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 1 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 12 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 130 NMult 120 NNew 10 Iteration 8 Dimension 140 NMult 130 NNew 10 Iteration 9 Dimension 148 NMult 140 NNew 8 Iteration 10 Dimension 156 NMult 148 NNew 8 Iteration 11 Dimension 161 NMult 156 NNew 5 Iteration 12 Dimension 166 NMult 161 NNew 5 Iteration 13 Dimension 171 NMult 166 NNew 5 Iteration 14 Dimension 174 NMult 171 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 -0.4066 0.2079 -0.2556 0.2739 0.0241 2 -0.8915 0.5614 -0.7891 1.7326 0.1629 3 -1.4537 0.9671 -1.3783 4.9482 0.4792 4 0.3341 -0.2189 0.2874 0.2421 0.0249 5 -0.2971 -0.2173 0.6115 0.5094 0.0529 6 0.4425 -0.4205 0.7170 0.8867 0.0929 7 -0.0459 -0.0342 -0.1106 0.0155 0.0017 8 -0.0495 -0.0808 0.1634 0.0357 0.0039 9 -0.0101 -0.0441 -0.0209 0.0025 0.0003 10 -0.1105 -0.1201 0.0861 0.0341 0.0038 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0510 -0.0261 0.0320 0.0043 0.0218 2 0.1198 -0.0755 0.1061 0.0313 0.1479 3 0.2013 -0.1338 0.1909 0.0949 0.4354 4 -0.0491 0.0322 -0.0422 0.0052 0.0226 5 0.0446 0.0320 -0.0911 0.0113 0.0485 6 -0.0663 0.0630 -0.1076 0.0199 0.0846 7 0.0067 0.0052 0.0170 0.0004 0.0015 8 0.0075 0.0125 -0.0255 0.0009 0.0035 9 0.0016 0.0067 0.0032 0.0001 0.0002 10 0.0179 0.0196 -0.0139 0.0009 0.0036 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.8349 0.8078 -0.6157 2 2.5258 1.9315 -1.4404 3 4.4732 3.2708 -2.4215 4 -1.0022 -0.7423 0.6039 5 -1.8153 -0.0456 -0.8067 6 -2.3357 -1.2370 0.7650 7 0.3200 0.3476 0.0119 8 -0.5004 0.1656 -0.1016 9 -0.1068 -0.0517 -0.0979 10 -0.4749 -0.1199 -0.3778 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0239 -0.6125 1.1748 0.6073 0.8841 -0.1028 2 0.0149 -1.8601 3.4513 1.3722 2.1281 0.0487 3 0.0617 -3.3209 6.1802 2.2587 3.6296 0.1326 4 -0.0129 0.7970 -1.4369 -0.5432 -0.9011 0.0336 5 -0.2789 1.1202 -1.5802 0.7097 0.6950 -1.2217 6 -0.1358 1.6474 -3.0373 -0.6691 -1.2503 -0.4830 7 0.0666 0.3275 0.7210 0.0157 0.2316 0.0775 8 -0.0548 0.4476 0.0501 0.0930 0.1016 -0.5247 9 -0.0712 0.1952 0.1331 0.0319 0.0139 0.1429 10 -0.1717 0.6956 -0.1169 0.4496 0.2145 -0.0186 <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 4.6289 -5.0193 9.6560 3.0885 88.85 2 19.0628 25.0172 -24.6248 6.4851 89.64 3 41.2681 82.2939 -121.0818 0.8267 89.98 4 5.8459 -2.1651 -4.7042 -0.3411 90.13 5 -33.7339 6.5092 -12.8922 -13.3723 92.39 6 -21.3341 73.4394 -75.8263 -7.9070 90.78 7 2.3508 5.7635 10.1984 6.1043 62.37 8 2.2167 -5.9172 7.6439 1.3145 86.70 9 -1.3849 -0.7573 -1.3745 -1.1722 134.97 10 -15.8381 5.6587 -13.2372 -7.8055 107.53 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) 1 240.0682 -118.7840 -111.2644 3.3400 2 1592.3943 -766.8721 -803.7250 7.2657 3 4598.5138 -2236.9762 -2360.0959 0.4806 4 236.8087 -114.8943 -122.7407 -0.2754 5 -381.4112 -7.0014 348.8088 -13.2013 6 730.9331 -367.8532 -387.8559 -8.2587 7 10.3881 8.4121 0.9292 6.5765 8 -17.4983 9.4606 11.7477 1.2367 9 -0.7626 -1.6131 -1.4476 -1.2744 10 -37.1184 -10.1854 23.0047 -8.0997 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0207 -0.0054 -0.0082 0.0344 0.0229 2 -0.1068 -0.0424 -0.0837 0.2329 0.1552 3 -0.2927 -0.1294 -0.2631 0.6852 0.4568 4 -0.0164 -0.0070 -0.0121 0.0356 0.0237 5 -0.0132 -0.0070 -0.0557 0.0759 0.0506 6 -0.0294 -0.0265 -0.0772 0.1330 0.0887 7 -0.0003 -0.0002 -0.0019 0.0024 0.0016 8 -0.0004 -0.0010 -0.0042 0.0055 0.0037 9 0.0000 -0.0003 -0.0001 0.0004 0.0003 10 -0.0020 -0.0024 -0.0012 0.0055 0.0037 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.5856 eV 345.78 nm f=0.0241 =0.000 112 -> 114 0.62049 113 -> 114 0.33614 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.52229425 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 3.8376 eV 323.07 nm f=0.1629 =0.000 111 -> 114 0.56217 112 -> 114 -0.22251 113 -> 114 0.35455 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 3.9530 eV 313.65 nm f=0.4792 =0.000 109 -> 114 0.10210 111 -> 114 -0.42488 112 -> 114 -0.24418 113 -> 114 0.47090 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.1912 eV 295.82 nm f=0.0249 =0.000 109 -> 114 -0.12108 110 -> 114 0.68822 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2367 eV 292.65 nm f=0.0529 =0.000 108 -> 114 0.17309 109 -> 114 -0.15955 112 -> 115 0.14765 113 -> 115 0.61526 113 -> 117 -0.12414 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.2772 eV 289.87 nm f=0.0929 =0.000 109 -> 114 0.66344 110 -> 114 0.10818 112 -> 115 0.10015 113 -> 115 0.12514 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.3695 eV 283.75 nm f=0.0017 =0.000 108 -> 114 -0.12720 112 -> 115 0.64961 113 -> 116 -0.17579 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4303 eV 279.86 nm f=0.0039 =0.000 108 -> 114 -0.27744 113 -> 116 0.62845 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5324 eV 273.55 nm f=0.0003 =0.000 107 -> 114 0.69543 108 -> 114 -0.10480 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.5900 eV 270.12 nm f=0.0038 =0.000 108 -> 114 -0.22699 111 -> 115 0.56598 113 -> 115 0.11363 113 -> 116 -0.12685 113 -> 117 0.25848 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59132 -24.53823 -24.52728 -18.98098 -14.26881 Alpha occ. eigenvalues -- -14.20369 -14.20196 -14.17947 -14.17304 -10.15426 Alpha occ. eigenvalues -- -10.15041 -10.15002 -10.14088 -10.11926 -10.11625 Alpha occ. eigenvalues -- -10.11315 -10.10718 -10.10255 -10.09756 -10.09749 Alpha occ. eigenvalues -- -10.09674 -10.09583 -10.09144 -10.08664 -10.08555 Alpha occ. eigenvalues -- -10.08204 -10.08122 -10.07935 -10.07740 -10.07498 Alpha occ. eigenvalues -- -10.05949 -7.94833 -5.85936 -5.85529 -5.85179 Alpha occ. eigenvalues -- -1.22606 -1.21805 -1.04945 -1.02373 -0.95761 Alpha occ. eigenvalues -- -0.88055 -0.87788 -0.85607 -0.85311 -0.81894 Alpha occ. eigenvalues -- -0.80307 -0.79005 -0.77816 -0.75633 -0.74429 Alpha occ. eigenvalues -- -0.73665 -0.71656 -0.70881 -0.65162 -0.64057 Alpha occ. eigenvalues -- -0.62303 -0.61107 -0.60477 -0.59365 -0.58344 Alpha occ. eigenvalues -- -0.56945 -0.56776 -0.53960 -0.53569 -0.52262 Alpha occ. eigenvalues -- -0.51500 -0.51136 -0.49961 -0.49025 -0.47613 Alpha occ. eigenvalues -- -0.46666 -0.45763 -0.45270 -0.44779 -0.43780 Alpha occ. eigenvalues -- -0.43739 -0.43426 -0.42624 -0.41999 -0.41583 Alpha occ. eigenvalues -- -0.41331 -0.41124 -0.40649 -0.40489 -0.40059 Alpha occ. eigenvalues -- -0.38834 -0.38740 -0.38286 -0.37782 -0.36408 Alpha occ. eigenvalues -- -0.36115 -0.35990 -0.35576 -0.34827 -0.34262 Alpha occ. eigenvalues -- -0.33882 -0.33454 -0.33350 -0.32686 -0.32246 Alpha occ. eigenvalues -- -0.31230 -0.30823 -0.29185 -0.28129 -0.27577 Alpha occ. eigenvalues -- -0.27172 -0.26752 -0.26284 -0.25734 -0.25467 Alpha occ. eigenvalues -- -0.24328 -0.23396 -0.22451 Alpha virt. eigenvalues -- -0.10095 -0.07445 -0.06202 -0.05574 -0.04312 Alpha virt. eigenvalues -- -0.03371 -0.03069 -0.01472 -0.01323 -0.00634 Alpha virt. eigenvalues -- -0.00457 -0.00142 0.00136 0.00360 0.00864 Alpha virt. eigenvalues -- 0.01061 0.01445 0.01849 0.02025 0.02159 Alpha virt. eigenvalues -- 0.02394 0.02759 0.03526 0.03801 0.03939 Alpha virt. eigenvalues -- 0.04401 0.04597 0.04887 0.05084 0.05493 Alpha virt. eigenvalues -- 0.05677 0.05855 0.06350 0.06487 0.06818 Alpha virt. eigenvalues -- 0.07056 0.07233 0.07527 0.07639 0.08002 Alpha virt. eigenvalues -- 0.08389 0.08483 0.09071 0.09187 0.09257 Alpha virt. eigenvalues -- 0.09711 0.09815 0.09949 0.10115 0.10239 Alpha virt. eigenvalues -- 0.10615 0.10760 0.10988 0.11329 0.11510 Alpha virt. eigenvalues -- 0.11669 0.11886 0.12047 0.12122 0.12298 Alpha virt. eigenvalues -- 0.12377 0.12724 0.12733 0.12903 0.13198 Alpha virt. eigenvalues -- 0.13241 0.13410 0.13759 0.13817 0.13919 Alpha virt. eigenvalues -- 0.14060 0.14296 0.14749 0.14845 0.14990 Alpha virt. eigenvalues -- 0.15075 0.15307 0.15660 0.15836 0.16066 Alpha virt. eigenvalues -- 0.16228 0.16514 0.16803 0.16900 0.16980 Alpha virt. eigenvalues -- 0.17154 0.17485 0.17698 0.17832 0.18009 Alpha virt. eigenvalues -- 0.18363 0.18602 0.18849 0.19110 0.19284 Alpha virt. eigenvalues -- 0.19478 0.19542 0.19718 0.20070 0.20277 Alpha virt. eigenvalues -- 0.20556 0.20824 0.20904 0.21411 0.21504 Alpha virt. eigenvalues -- 0.21825 0.21901 0.22214 0.22456 0.22515 Alpha virt. eigenvalues -- 0.22825 0.23196 0.23433 0.23563 0.23736 Alpha virt. eigenvalues -- 0.23810 0.24014 0.24170 0.24480 0.24845 Alpha virt. eigenvalues -- 0.25095 0.25192 0.25294 0.25653 0.25822 Alpha virt. eigenvalues -- 0.25911 0.26128 0.26306 0.26654 0.26688 Alpha virt. eigenvalues -- 0.26978 0.27178 0.27323 0.27378 0.27570 Alpha virt. eigenvalues -- 0.27798 0.28146 0.28361 0.28574 0.28840 Alpha virt. eigenvalues -- 0.29052 0.29135 0.29599 0.29697 0.29785 Alpha virt. eigenvalues -- 0.30137 0.30333 0.30574 0.30758 0.31329 Alpha virt. eigenvalues -- 0.31516 0.31646 0.31930 0.32087 0.32267 Alpha virt. eigenvalues -- 0.32794 0.33137 0.33518 0.33863 0.34096 Alpha virt. eigenvalues -- 0.34265 0.34536 0.34781 0.35177 0.35382 Alpha virt. eigenvalues -- 0.35792 0.36121 0.36500 0.36779 0.36925 Alpha virt. eigenvalues -- 0.37426 0.37791 0.37864 0.38165 0.38515 Alpha virt. eigenvalues -- 0.38759 0.39141 0.39481 0.39800 0.39840 Alpha virt. eigenvalues -- 0.40146 0.40406 0.40836 0.40974 0.41598 Alpha virt. eigenvalues -- 0.42091 0.42403 0.42675 0.42742 0.43042 Alpha virt. eigenvalues -- 0.43254 0.43498 0.43963 0.44142 0.44738 Alpha virt. eigenvalues -- 0.45083 0.45109 0.45243 0.45579 0.45935 Alpha virt. eigenvalues -- 0.46656 0.46817 0.47182 0.47635 0.47703 Alpha virt. eigenvalues -- 0.48062 0.48248 0.48349 0.48755 0.49357 Alpha virt. eigenvalues -- 0.49498 0.49639 0.50127 0.50245 0.51082 Alpha virt. eigenvalues -- 0.51194 0.51575 0.51657 0.52083 0.52748 Alpha virt. eigenvalues -- 0.52848 0.53412 0.53884 0.54016 0.54310 Alpha virt. eigenvalues -- 0.54471 0.54692 0.55800 0.55872 0.56032 Alpha virt. eigenvalues -- 0.56520 0.56856 0.57265 0.57387 0.58027 Alpha virt. eigenvalues -- 0.58202 0.58601 0.58854 0.59453 0.59577 Alpha virt. eigenvalues -- 0.60127 0.60346 0.60512 0.60974 0.61533 Alpha virt. eigenvalues -- 0.61589 0.61738 0.62377 0.62409 0.62845 Alpha virt. eigenvalues -- 0.63338 0.63513 0.63843 0.64140 0.64274 Alpha virt. eigenvalues -- 0.64546 0.65100 0.65186 0.65435 0.66110 Alpha virt. eigenvalues -- 0.66359 0.66783 0.67592 0.67674 0.67911 Alpha virt. eigenvalues -- 0.68104 0.68570 0.68782 0.69258 0.70000 Alpha virt. eigenvalues -- 0.70470 0.70539 0.70779 0.71228 0.71565 Alpha virt. eigenvalues -- 0.71581 0.72265 0.72500 0.72719 0.72964 Alpha virt. eigenvalues -- 0.73272 0.73393 0.73974 0.74530 0.74800 Alpha virt. eigenvalues -- 0.75088 0.75156 0.75813 0.75921 0.76057 Alpha virt. eigenvalues -- 0.76716 0.76877 0.76917 0.77432 0.78101 Alpha virt. eigenvalues -- 0.78233 0.78571 0.79122 0.79405 0.79661 Alpha virt. eigenvalues -- 0.79933 0.80533 0.80974 0.81055 0.81230 Alpha virt. eigenvalues -- 0.81442 0.81946 0.82266 0.82553 0.82731 Alpha virt. eigenvalues -- 0.83433 0.83930 0.84220 0.84580 0.84862 Alpha virt. eigenvalues -- 0.85299 0.85459 0.86183 0.86373 0.86663 Alpha virt. eigenvalues -- 0.86931 0.87207 0.87572 0.87667 0.88112 Alpha virt. eigenvalues -- 0.88363 0.88451 0.88545 0.89078 0.89440 Alpha virt. eigenvalues -- 0.90035 0.90219 0.90975 0.91286 0.91530 Alpha virt. eigenvalues -- 0.91771 0.91801 0.92577 0.92762 0.93046 Alpha virt. eigenvalues -- 0.93406 0.93832 0.94105 0.94510 0.94749 Alpha virt. eigenvalues -- 0.95046 0.95565 0.96003 0.96354 0.96640 Alpha virt. eigenvalues -- 0.96854 0.97070 0.97954 0.98105 0.98609 Alpha virt. eigenvalues -- 0.98918 0.99428 0.99730 1.00294 1.00567 Alpha virt. eigenvalues -- 1.01016 1.01343 1.01453 1.01973 1.02368 Alpha virt. eigenvalues -- 1.02851 1.03409 1.04178 1.04518 1.04971 Alpha virt. eigenvalues -- 1.05178 1.05602 1.06062 1.06283 1.07079 Alpha virt. eigenvalues -- 1.07657 1.08539 1.08948 1.09027 1.09724 Alpha virt. eigenvalues -- 1.10190 1.10634 1.10888 1.11290 1.11798 Alpha virt. eigenvalues -- 1.12628 1.13270 1.14063 1.14485 1.15224 Alpha virt. eigenvalues -- 1.15480 1.16061 1.16487 1.16918 1.17264 Alpha virt. eigenvalues -- 1.17629 1.18344 1.18883 1.19642 1.19872 Alpha virt. eigenvalues -- 1.20194 1.20628 1.21348 1.21905 1.22246 Alpha virt. eigenvalues -- 1.22595 1.23850 1.24151 1.24588 1.24966 Alpha virt. eigenvalues -- 1.25914 1.26360 1.27044 1.27534 1.28065 Alpha virt. eigenvalues -- 1.28660 1.28903 1.29764 1.30649 1.30804 Alpha virt. eigenvalues -- 1.31591 1.32250 1.32974 1.33713 1.34127 Alpha virt. eigenvalues -- 1.34513 1.34934 1.35705 1.35740 1.36362 Alpha virt. eigenvalues -- 1.37380 1.38720 1.39190 1.39826 1.39855 Alpha virt. eigenvalues -- 1.40167 1.41281 1.41525 1.42203 1.42493 Alpha virt. eigenvalues -- 1.42967 1.43378 1.44344 1.44501 1.44999 Alpha virt. eigenvalues -- 1.45441 1.46015 1.46825 1.47158 1.47514 Alpha virt. eigenvalues -- 1.48114 1.48840 1.49398 1.50023 1.50090 Alpha virt. eigenvalues -- 1.50360 1.51543 1.52232 1.52455 1.53353 Alpha virt. eigenvalues -- 1.53554 1.53886 1.54885 1.57255 1.57452 Alpha virt. eigenvalues -- 1.57671 1.58203 1.58807 1.59139 1.60079 Alpha virt. eigenvalues -- 1.60129 1.61453 1.62907 1.63884 1.64244 Alpha virt. eigenvalues -- 1.65285 1.65417 1.67559 1.67820 1.68779 Alpha virt. eigenvalues -- 1.68994 1.69201 1.69920 1.71632 1.72512 Alpha virt. eigenvalues -- 1.73155 1.74030 1.74173 1.75403 1.75692 Alpha virt. eigenvalues -- 1.77592 1.78529 1.79557 1.80314 1.80836 Alpha virt. eigenvalues -- 1.81417 1.81770 1.82565 1.83480 1.84393 Alpha virt. eigenvalues -- 1.85638 1.86286 1.86765 1.87682 1.88371 Alpha virt. eigenvalues -- 1.89724 1.90219 1.90872 1.91001 1.92038 Alpha virt. eigenvalues -- 1.92744 1.92936 1.95126 1.95694 1.97358 Alpha virt. eigenvalues -- 1.97488 1.99659 2.00598 2.01273 2.02221 Alpha virt. eigenvalues -- 2.02631 2.03867 2.04424 2.05410 2.07530 Alpha virt. eigenvalues -- 2.07785 2.08448 2.08670 2.09232 2.10196 Alpha virt. eigenvalues -- 2.10555 2.11522 2.12452 2.13001 2.13654 Alpha virt. eigenvalues -- 2.14670 2.15020 2.16559 2.18441 2.19054 Alpha virt. eigenvalues -- 2.19664 2.20251 2.21554 2.22418 2.23459 Alpha virt. eigenvalues -- 2.24353 2.26081 2.28318 2.29066 2.29841 Alpha virt. eigenvalues -- 2.31331 2.32029 2.33000 2.34989 2.35338 Alpha virt. eigenvalues -- 2.36882 2.38806 2.39986 2.40178 2.41320 Alpha virt. eigenvalues -- 2.42038 2.42713 2.43522 2.44637 2.46746 Alpha virt. eigenvalues -- 2.47581 2.49777 2.49830 2.51426 2.51580 Alpha virt. eigenvalues -- 2.52401 2.53286 2.53741 2.55288 2.57298 Alpha virt. eigenvalues -- 2.57707 2.58308 2.58523 2.59141 2.60103 Alpha virt. eigenvalues -- 2.62168 2.63320 2.64527 2.65975 2.66885 Alpha virt. eigenvalues -- 2.68511 2.69011 2.69472 2.71550 2.72613 Alpha virt. eigenvalues -- 2.73463 2.75996 2.77801 2.78795 2.80233 Alpha virt. eigenvalues -- 2.81377 2.81621 2.82715 2.83493 2.85830 Alpha virt. eigenvalues -- 2.86871 2.87384 2.88270 2.88987 2.90721 Alpha virt. eigenvalues -- 2.91812 2.92636 2.92902 2.94175 2.94385 Alpha virt. eigenvalues -- 2.94929 2.95202 2.96146 2.97068 2.97537 Alpha virt. eigenvalues -- 2.97659 2.99762 2.99989 3.01131 3.01749 Alpha virt. eigenvalues -- 3.02637 3.02879 3.03665 3.04867 3.07382 Alpha virt. eigenvalues -- 3.07581 3.08282 3.08828 3.10702 3.11363 Alpha virt. eigenvalues -- 3.12313 3.12548 3.14103 3.14446 3.15343 Alpha virt. eigenvalues -- 3.16152 3.17245 3.17669 3.18538 3.19490 Alpha virt. eigenvalues -- 3.20262 3.21640 3.22858 3.23868 3.24761 Alpha virt. eigenvalues -- 3.25459 3.26982 3.27693 3.28709 3.29265 Alpha virt. eigenvalues -- 3.30384 3.32235 3.32762 3.33897 3.34250 Alpha virt. eigenvalues -- 3.34795 3.35901 3.36640 3.37979 3.38454 Alpha virt. eigenvalues -- 3.38871 3.39635 3.40339 3.41243 3.42550 Alpha virt. eigenvalues -- 3.42745 3.43836 3.44306 3.44496 3.45835 Alpha virt. eigenvalues -- 3.46376 3.46781 3.46926 3.47299 3.47678 Alpha virt. eigenvalues -- 3.48574 3.48898 3.49657 3.50267 3.51105 Alpha virt. eigenvalues -- 3.51891 3.52294 3.52719 3.53246 3.53441 Alpha virt. eigenvalues -- 3.53824 3.54984 3.55331 3.56258 3.57269 Alpha virt. eigenvalues -- 3.57704 3.58923 3.59229 3.59947 3.60480 Alpha virt. eigenvalues -- 3.61115 3.62128 3.62260 3.62922 3.63553 Alpha virt. eigenvalues -- 3.63746 3.64033 3.64529 3.65296 3.65612 Alpha virt. eigenvalues -- 3.65934 3.67457 3.67658 3.68541 3.69069 Alpha virt. eigenvalues -- 3.69386 3.70054 3.70659 3.71658 3.71968 Alpha virt. eigenvalues -- 3.72316 3.73287 3.73576 3.73911 3.75181 Alpha virt. eigenvalues -- 3.75591 3.76420 3.76710 3.76949 3.77644 Alpha virt. eigenvalues -- 3.78593 3.79779 3.80850 3.81321 3.81977 Alpha virt. eigenvalues -- 3.82349 3.82799 3.83114 3.84574 3.85042 Alpha virt. eigenvalues -- 3.85522 3.86286 3.87444 3.88161 3.88921 Alpha virt. eigenvalues -- 3.89645 3.91462 3.92133 3.92811 3.93216 Alpha virt. eigenvalues -- 3.94367 3.94880 3.96280 3.97171 3.97678 Alpha virt. eigenvalues -- 3.98496 3.99328 4.00950 4.01587 4.03774 Alpha virt. eigenvalues -- 4.04280 4.06918 4.07707 4.08982 4.09878 Alpha virt. eigenvalues -- 4.10802 4.11827 4.13011 4.13898 4.14512 Alpha virt. eigenvalues -- 4.15723 4.15845 4.16237 4.16870 4.18926 Alpha virt. eigenvalues -- 4.19396 4.20461 4.22734 4.23527 4.24226 Alpha virt. eigenvalues -- 4.25809 4.26467 4.27149 4.28217 4.29713 Alpha virt. eigenvalues -- 4.31208 4.32922 4.37139 4.39442 4.41230 Alpha virt. eigenvalues -- 4.44912 4.47488 4.48588 4.53170 4.58963 Alpha virt. eigenvalues -- 4.60351 4.60916 4.63282 4.66550 4.67665 Alpha virt. eigenvalues -- 4.70990 4.77647 4.78731 4.83071 4.89126 Alpha virt. eigenvalues -- 4.90698 4.90820 4.91028 4.92523 4.95681 Alpha virt. eigenvalues -- 4.98554 5.05647 5.08450 5.12182 5.12345 Alpha virt. eigenvalues -- 5.14631 5.16135 5.17479 5.19556 5.19965 Alpha virt. eigenvalues -- 5.20624 5.22809 5.25315 5.27790 5.27890 Alpha virt. eigenvalues -- 5.31316 5.32908 5.36885 5.38168 5.39295 Alpha virt. eigenvalues -- 5.41403 5.43503 5.47417 5.51984 5.58303 Alpha virt. eigenvalues -- 5.63717 5.65044 5.70764 5.73544 5.78922 Alpha virt. eigenvalues -- 5.83025 5.87475 6.05225 6.06960 6.48174 Alpha virt. eigenvalues -- 6.55579 6.62587 6.74113 6.90985 6.96607 Alpha virt. eigenvalues -- 7.14440 7.28989 7.32919 7.43972 7.67854 Alpha virt. eigenvalues -- 8.18415 8.25055 8.26376 8.27288 8.27500 Alpha virt. eigenvalues -- 8.30457 8.33743 8.35999 8.37019 8.41974 Alpha virt. eigenvalues -- 8.44486 8.45026 8.46184 8.47455 8.48380 Alpha virt. eigenvalues -- 8.51589 8.52377 8.52787 8.53827 8.56637 Alpha virt. eigenvalues -- 8.57212 8.58003 8.58772 8.61210 8.63474 Alpha virt. eigenvalues -- 8.65268 8.65876 8.66754 8.68019 8.68750 Alpha virt. eigenvalues -- 8.69311 8.70603 8.71017 8.71921 8.72172 Alpha virt. eigenvalues -- 8.73321 8.75157 8.79192 8.80391 8.81659 Alpha virt. eigenvalues -- 8.83254 8.84992 8.87051 8.88231 8.89420 Alpha virt. eigenvalues -- 8.89728 8.90814 8.92510 8.94353 8.95178 Alpha virt. eigenvalues -- 8.97890 9.22343 9.24670 9.31861 9.36069 Alpha virt. eigenvalues -- 9.38395 9.43249 9.46431 9.69923 9.78244 Alpha virt. eigenvalues -- 9.97179 10.01905 17.50264 17.90873 18.01652 Alpha virt. eigenvalues -- 23.83181 23.86698 24.00196 24.04378 24.11344 Alpha virt. eigenvalues -- 24.13455 24.15300 24.15846 24.16650 24.18980 Alpha virt. eigenvalues -- 24.19815 24.20394 24.22084 24.23586 24.27251 Alpha virt. eigenvalues -- 24.30621 24.31093 24.33317 24.33854 24.38565 Alpha virt. eigenvalues -- 24.39004 24.42169 35.81545 35.82300 35.92789 Alpha virt. eigenvalues -- 35.95384 36.06438 50.45361 67.22508 67.26233 Alpha virt. eigenvalues -- 190.04076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.996750 -0.011737 0.000004 0.023538 -0.035826 0.003026 2 F -0.011737 9.342129 0.000151 -0.002965 0.004023 -0.001063 3 F 0.000004 0.000151 9.342826 0.002571 0.000882 0.000070 4 O 0.023538 -0.002965 0.002571 8.630813 0.058036 -0.052485 5 N -0.035826 0.004023 0.000882 0.058036 6.542097 -0.032428 6 N 0.003026 -0.001063 0.000070 -0.052485 -0.032428 7.188263 7 N 0.000298 -0.000496 0.001192 -0.004297 0.005483 -0.011503 8 N -0.258448 0.000586 -0.000018 0.063561 -0.000946 0.003270 9 N 0.000069 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005504 -0.001897 0.001288 0.007532 0.040162 0.351868 11 C -0.011049 -0.004151 -0.014003 -0.044907 0.342841 -0.129453 12 C 0.303610 -0.115124 -0.000638 0.083203 -0.706500 -0.192113 13 C 0.171863 -0.146610 -0.036912 -0.012187 -0.036001 0.046310 14 C 0.595230 -0.059392 0.004127 -0.020289 -0.060519 -0.013419 15 C -0.196673 -0.015661 -0.002795 0.070256 0.015310 -0.003394 16 C -3.291944 0.020889 0.000205 0.057243 0.011310 -0.003783 17 C -4.847506 -0.000938 -0.000002 -0.026428 0.032182 0.006275 18 C 4.322509 0.003430 0.000025 -0.017467 -0.034005 -0.006528 19 C -0.026302 0.000000 0.000000 0.000169 0.000012 0.000003 20 C 0.492020 -0.000048 -0.000001 0.006788 -0.003289 -0.000371 21 C -0.401028 -0.000007 0.000000 -0.000492 -0.000154 0.001242 22 C -0.021595 -0.000002 0.000000 0.001042 -0.000818 0.000726 23 C -0.068542 0.000000 0.000000 0.000169 -0.000621 -0.000184 24 C -0.094501 0.000005 0.000001 -0.010074 0.002620 0.000998 25 C 0.466038 0.000085 -0.000001 0.007916 -0.007492 0.001937 26 C -0.139347 0.012740 -0.085770 -0.160170 0.141418 0.127200 27 C 0.065631 0.049378 -0.060623 -0.059464 0.116161 0.016656 28 C 0.024925 -0.005514 0.352818 0.087200 0.024405 -0.011273 29 C -0.008976 0.102526 -0.184414 0.039098 0.020132 0.015968 30 C -0.024508 0.054540 0.043437 -0.033137 0.042613 -0.023973 31 C -0.175321 0.105990 0.006109 -0.070885 0.161637 -0.024685 32 H 0.000410 -0.000035 -0.000026 0.001091 0.012853 -0.012392 33 H 0.002115 0.002707 -0.001823 0.001314 -0.039116 0.007060 34 H 0.034760 -0.001885 0.000283 0.056420 -0.046623 0.041421 35 H -0.263216 0.021167 0.000160 -0.028990 -0.006261 -0.010571 36 H -0.274699 -0.000030 0.000000 -0.000751 -0.000615 0.000281 37 H 0.014085 0.000003 0.000000 0.000043 0.000233 -0.000128 38 H 0.001061 0.000000 0.000000 0.000015 0.000000 0.000026 39 H 0.000424 0.000000 0.000000 -0.000118 0.000136 0.000154 40 H 0.003692 0.000061 -0.000009 0.000227 -0.000010 0.000019 41 H -0.003391 -0.000059 -0.019631 -0.004891 0.001249 -0.004475 42 H -0.000048 -0.000325 -0.017711 -0.000268 -0.000235 -0.000069 43 H 0.001570 -0.031651 -0.000529 -0.000363 -0.001630 -0.000176 44 H -0.036274 0.005887 -0.000032 -0.001485 0.088929 0.005385 45 H -0.125848 -0.001583 0.000002 -0.001363 -0.068253 0.022890 46 H -0.029607 -0.001176 0.000517 -0.012891 -0.000133 0.001414 47 H 0.041452 -0.000148 -0.000174 0.002668 -0.000416 -0.000111 48 H 0.000748 0.003077 -0.001309 0.005597 0.002845 -0.001765 7 8 9 10 11 12 1 S 0.000298 -0.258448 0.000069 0.005504 -0.011049 0.303610 2 F -0.000496 0.000586 0.000000 -0.001897 -0.004151 -0.115124 3 F 0.001192 -0.000018 0.000000 0.001288 -0.014003 -0.000638 4 O -0.004297 0.063561 0.000000 0.007532 -0.044907 0.083203 5 N 0.005483 -0.000946 0.000000 0.040162 0.342841 -0.706500 6 N -0.011503 0.003270 0.000000 0.351868 -0.129453 -0.192113 7 N 6.771125 -0.000065 0.000000 0.374892 0.258000 0.056655 8 N -0.000065 7.479975 0.000003 0.000405 0.003655 0.223968 9 N 0.000000 0.000003 6.410387 0.000000 0.000000 -0.000001 10 C 0.374892 0.000405 0.000000 5.275541 -0.476091 0.088185 11 C 0.258000 0.003655 0.000000 -0.476091 6.688667 -1.571494 12 C 0.056655 0.223968 -0.000001 0.088185 -1.571494 14.947749 13 C 0.019953 0.070303 -0.000008 -0.115821 0.476469 -2.266980 14 C 0.014309 -0.446339 0.000031 -0.038421 -0.145780 0.334527 15 C 0.001236 0.090020 0.000001 0.004552 -0.012629 -0.254163 16 C 0.006730 0.278903 -0.000194 -0.016227 -0.026184 -0.244551 17 C -0.000464 0.131502 0.000399 0.002460 0.007163 -0.212320 18 C 0.000961 -0.286192 -0.002756 -0.002542 -0.009095 -0.135286 19 C -0.000002 0.002350 -0.047247 -0.000095 0.000061 0.000528 20 C 0.000287 -0.199155 0.042206 -0.000170 -0.002670 -0.013496 21 C -0.000028 -0.072169 0.003769 -0.000665 0.000682 -0.026790 22 C 0.000004 -0.027525 -0.036063 -0.000096 -0.000002 0.003541 23 C -0.000004 0.047387 0.715413 -0.000322 -0.000116 0.007383 24 C -0.000081 0.025220 -0.002126 -0.001295 0.002179 -0.013293 25 C -0.000221 0.208751 -0.002516 -0.001540 0.002183 0.056650 26 C -0.025253 0.087468 -0.000003 0.050586 0.412895 -1.890426 27 C -0.022013 -0.005862 0.000000 0.038280 0.070497 -1.090730 28 C 0.021146 0.000566 0.000000 0.019240 -0.244595 0.569675 29 C -0.010647 0.002035 0.000000 0.000859 0.068140 -0.241745 30 C 0.009001 -0.013177 0.000000 0.006067 -0.023165 -0.584032 31 C -0.003853 -0.003892 0.000000 0.017165 0.050735 -0.750723 32 H 0.002615 -0.000030 0.000000 0.349045 -0.047886 0.047283 33 H 0.000604 -0.000556 0.000000 -0.053485 0.337273 0.085710 34 H -0.000782 -0.001432 -0.000015 0.016188 -0.051218 0.153707 35 H 0.000022 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0.000517 -0.000174 -0.001309 4 O -0.000363 -0.001485 -0.001363 -0.012891 0.002668 0.005597 5 N -0.001630 0.088929 -0.068253 -0.000133 -0.000416 0.002845 6 N -0.000176 0.005385 0.022890 0.001414 -0.000111 -0.001765 7 N 0.000103 -0.002990 0.003056 0.000059 0.000052 0.000300 8 N -0.000103 0.013402 -0.011240 -0.000871 -0.013068 0.017400 9 N 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 10 C -0.000317 0.001685 -0.045145 -0.001741 0.000260 0.001910 11 C 0.001980 0.037424 -0.006642 0.005924 -0.001135 -0.011948 12 C 0.007749 0.200099 0.350425 -0.017245 -0.025467 0.044418 13 C 0.006313 -0.084718 -0.027789 0.077374 -0.050445 0.042031 14 C 0.000480 -0.003465 0.007435 -0.061058 0.004131 -0.158631 15 C 0.000988 0.025923 -0.077593 0.247716 0.442881 0.459097 16 C -0.002481 0.031840 0.188981 -0.011579 -0.003972 -0.146484 17 C -0.000381 0.019762 0.064058 0.010889 -0.009344 -0.017869 18 C -0.000032 -0.056612 -0.110481 -0.081665 -0.003437 -0.001291 19 C 0.000000 0.000135 0.003281 0.000458 -0.000182 0.000002 20 C -0.000026 -0.003742 -0.001824 -0.007150 0.001342 -0.001113 21 C -0.000018 -0.002251 -0.002821 0.000487 0.000380 -0.000230 22 C -0.000001 -0.000456 -0.005089 0.000478 0.000528 -0.000027 23 C 0.000000 0.000313 0.009962 0.002255 -0.001187 0.000046 24 C 0.000005 0.002294 0.011614 0.002573 -0.001953 -0.000196 25 C 0.000049 0.001001 0.002930 0.007203 -0.003534 0.002725 26 C 0.009852 0.021313 -0.067556 0.109839 -0.015835 -0.006145 27 C 0.010472 -0.017709 0.018838 0.029678 -0.003951 0.040199 28 C -0.023261 -0.021721 0.017176 0.000164 -0.001850 0.010915 29 C -0.095843 0.015032 -0.002132 0.004136 0.003263 0.005676 30 C 0.349384 0.025566 -0.033011 -0.016535 0.002365 0.020090 31 C 0.023529 0.064712 -0.027787 -0.002112 -0.005038 0.064979 32 H -0.000044 0.001794 -0.005526 -0.000155 0.000002 0.000075 33 H -0.000874 -0.011408 0.017206 0.000573 -0.000086 -0.002915 34 H -0.000189 -0.000795 0.006760 0.007933 0.006019 -0.002432 35 H -0.006651 -0.011130 0.015309 -0.000660 -0.016760 -0.027238 36 H -0.000009 -0.000281 -0.003566 -0.001346 0.001918 -0.000975 37 H 0.000000 0.000214 0.001202 0.000614 -0.000570 0.000134 38 H 0.000000 -0.000011 -0.000349 -0.000059 0.000056 -0.000008 39 H 0.000000 0.000012 -0.000395 0.000274 0.000001 -0.000011 40 H -0.000004 0.000085 -0.001513 -0.004719 0.000373 0.001166 41 H 0.001913 0.000071 -0.003626 -0.001324 -0.000159 -0.001748 42 H 0.013080 -0.000551 -0.000377 0.000129 0.000090 -0.001264 43 H 0.409935 -0.003077 0.000505 0.000248 0.000013 -0.001099 44 H -0.003077 0.456585 -0.062787 -0.001614 0.001081 0.004758 45 H 0.000505 -0.062787 0.606298 0.013180 -0.006912 -0.003673 46 H 0.000248 -0.001614 0.013180 0.444621 -0.002496 -0.018526 47 H 0.000013 0.001081 -0.006912 -0.002496 0.351536 0.021816 48 H -0.001099 0.004758 -0.003673 -0.018526 0.021816 0.434807 Mulliken charges: 1 1 S -1.224945 2 F -0.326877 3 F -0.330245 4 O -0.640146 5 N 0.414320 6 N -0.306119 7 N -0.464428 8 N -0.395138 9 N -0.076806 10 C 0.107748 11 C 0.046208 12 C -1.099977 13 C -0.154893 14 C -0.354635 15 C -1.049035 16 C 1.945636 17 C 1.237933 18 C -1.030571 19 C -1.388107 20 C 0.457115 21 C -0.240068 22 C -0.482630 23 C 1.265462 24 C -0.584373 25 C -0.301186 26 C 0.343928 27 C -0.509679 28 C 0.094532 29 C -0.170828 30 C -0.347482 31 C 0.283431 32 H 0.263962 33 H 0.241207 34 H 0.509948 35 H 0.319536 36 H 0.283354 37 H 0.270789 38 H 0.325592 39 H 0.332401 40 H 0.301448 41 H 0.337467 42 H 0.309960 43 H 0.330590 44 H 0.297806 45 H 0.343787 46 H 0.305921 47 H 0.286000 48 H 0.222087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.224945 2 F -0.326877 3 F -0.330245 4 O -0.130197 5 N 0.414320 6 N -0.306119 7 N -0.464428 8 N -0.395138 9 N -0.076806 10 C 0.371711 11 C 0.287415 12 C -0.458384 13 C -0.154893 14 C -0.035099 15 C -0.235026 16 C 1.945636 17 C 1.521287 18 C -1.030571 19 C -1.388107 20 C 0.457115 21 C 0.030721 22 C -0.157038 23 C 1.265462 24 C -0.251972 25 C 0.000263 26 C 0.343928 27 C -0.172213 28 C 0.094532 29 C 0.139132 30 C -0.016892 31 C 0.283431 Electronic spatial extent (au): = 100055.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.1012 Y= 0.8847 Z= -2.9614 Tot= 10.5635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.3751 YY= -192.7464 ZZ= -235.9886 XY= -80.8971 XZ= -77.3937 YZ= -2.3293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3282 YY= 16.9570 ZZ= -26.2852 XY= -80.8971 XZ= -77.3937 YZ= -2.3293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.2751 YYY= -5064.6204 ZZZ= -3970.8704 XYY= -847.3659 XXY= -1670.9764 XXZ= -1198.3972 XZZ= -899.1686 YZZ= -1564.9254 YYZ= -1137.2424 XYZ= -461.4488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4021.3873 YYYY= -93237.7326 ZZZZ= -60166.2939 XXXY= -2089.4851 XXXZ= -2646.4965 YYYX= -10104.7059 YYYZ= -26168.6998 ZZZX= -11488.1643 ZZZY= -24202.6239 XXYY= -16053.4610 XXZZ= -10755.6494 YYZZ= -21585.0996 XXYZ= -8303.4698 YYXZ= -4080.8257 ZZXY= -4694.5155 N-N= 3.123666189003D+03 E-N=-1.045541196401D+04 KE= 1.789541133705D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\11-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=toluene)\\gaussian input\\0,1\S,0,-2.936798,8.03499 3,6.704502\F,0,-2.023461,10.801044,2.880056\F,0,2.345274,9.520311,-0.0 76656\O,0,1.115323,8.395895,4.412799\N,0,1.136697,11.175575,5.043787\N ,0,2.199111,10.906159,5.847134\N,0,2.701081,12.568792,4.375644\N,0,-0. 473039,7.343657,6.499075\N,0,3.681931,4.163822,12.059842\C,0,3.099429, 11.771712,5.401977\C,0,1.460957,12.157442,4.175138\C,0,-0.068518,10.38 2251,5.129821\C,0,-0.037857,9.165709,4.169814\C,0,-1.324468,8.302668,4 .377515\C,0,-1.316249,7.079951,3.460127\C,0,-1.447699,7.873811,5.80962 9\C,0,-2.167961,7.342344,8.069752\C,0,-0.856842,7.038216,7.787743\C,0, 2.910428,4.656302,11.33288\C,0,0.107947,6.432741,8.707137\C,0,-0.19437 6,6.255875,10.066594\C,0,0.717599,5.67467,10.92942\C,0,1.968199,5.2551 66,10.448107\C,0,2.283192,5.431125,9.092534\C,0,1.361714,6.012784,8.23 7651\C,0,0.054769,9.653789,2.733158\C,0,1.168057,9.34505,1.949946\C,0, 1.260236,9.832917,0.655112\C,0,0.277547,10.631125,0.08881\C,0,-0.83753 ,10.946283,0.85803\C,0,-0.927436,10.457421,2.151195\H,0,4.083867,11.83 1602,5.845203\H,0,0.766755,12.53624,3.43637\H,0,0.999883,7.991245,5.29 027\H,0,-2.190033,8.926858,4.135199\H,0,-2.716637,7.183974,8.986944\H, 0,-1.151454,6.586352,10.45864\H,0,0.474964,5.54466,11.978723\H,0,3.249 363,5.108253,8.719405\H,0,1.603847,6.143087,7.188535\H,0,1.95971,8.732 685,2.362551\H,0,0.387094,10.994924,-0.926182\H,0,-1.636705,11.567317, 0.469616\H,0,-0.929746,11.019787,4.915897\H,0,-0.142107,10.036042,6.16 3382\H,0,-0.427866,6.472969,3.649206\H,0,-2.201599,6.462194,3.627372\H ,0,-1.30595,7.385218,2.410556\\Version=ES64L-G09RevD.01\HF=-1795.65406 23\RMSD=4.158e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 1 days 9 hours 11 minutes 12.5 seconds. File lengths (MBytes): RWF= 2025 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 11 10:06:18 2024.