Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_acetonitrile_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32114.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 32116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 12-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= acetonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97807 7.92644 6.67366 F -1.98926 10.81922 2.82169 F 2.36775 9.37607 -0.05474 O 1.08447 8.4184 4.47001 N 1.12583 11.19752 5.08925 N 2.14327 10.91851 5.93556 N 2.70213 12.62307 4.56678 N -0.49235 7.38152 6.48998 N 3.76932 4.25467 11.99008 C 3.06029 11.79662 5.58359 C 1.48022 12.21306 4.28411 C -0.10183 10.42796 5.11592 C -0.05508 9.19136 4.17973 C -1.3512 8.33927 4.37389 C -1.36896 7.11794 3.44399 C -1.47836 7.87958 5.80336 C -2.19385 7.22868 8.03417 C -0.87454 7.01273 7.7655 C 2.9854 4.72248 11.2786 C 0.12101 6.42981 8.68227 C -0.11447 6.37134 10.06018 C 0.81822 5.81003 10.91415 C 2.01389 5.30183 10.39724 C 2.26441 5.36186 9.02376 C 1.32247 5.92235 8.17797 C 0.06985 9.64936 2.73001 C 1.17902 9.29491 1.96627 C 1.28349 9.73433 0.65843 C 0.3207 10.52481 0.05792 C -0.79111 10.88566 0.80839 C -0.8929 10.44573 2.11471 H 4.01884 11.84801 6.08082 H 0.82518 12.61835 3.52657 H 0.91272 7.97342 5.32299 H -2.2077 8.97479 4.14069 H -2.74412 7.00289 8.93478 H -1.02756 6.78212 10.4753 H 0.62888 5.77081 11.9804 H 3.19168 4.96766 8.6246 H 1.51124 5.96352 7.11252 H 1.95403 8.67747 2.39899 H 0.44107 10.84732 -0.96903 H -1.57957 11.50261 0.39453 H -0.92976 11.08105 4.8414 H -0.24 10.10469 6.14691 H -0.48684 6.49919 3.6169 H -2.25995 6.51411 3.62746 H -1.37726 7.42789 2.39774 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978067 7.926442 6.673655 2 9 0 -1.989260 10.819219 2.821688 3 9 0 2.367750 9.376065 -0.054742 4 8 0 1.084468 8.418403 4.470011 5 7 0 1.125834 11.197519 5.089248 6 7 0 2.143267 10.918511 5.935555 7 7 0 2.702128 12.623074 4.566780 8 7 0 -0.492352 7.381518 6.489985 9 7 0 3.769318 4.254675 11.990083 10 6 0 3.060290 11.796624 5.583590 11 6 0 1.480223 12.213064 4.284108 12 6 0 -0.101825 10.427955 5.115921 13 6 0 -0.055079 9.191358 4.179726 14 6 0 -1.351195 8.339270 4.373893 15 6 0 -1.368964 7.117938 3.443988 16 6 0 -1.478357 7.879580 5.803361 17 6 0 -2.193854 7.228679 8.034169 18 6 0 -0.874540 7.012733 7.765495 19 6 0 2.985396 4.722482 11.278602 20 6 0 0.121014 6.429808 8.682266 21 6 0 -0.114469 6.371344 10.060180 22 6 0 0.818215 5.810027 10.914149 23 6 0 2.013888 5.301831 10.397238 24 6 0 2.264410 5.361855 9.023760 25 6 0 1.322474 5.922349 8.177973 26 6 0 0.069847 9.649357 2.730013 27 6 0 1.179019 9.294912 1.966265 28 6 0 1.283486 9.734328 0.658425 29 6 0 0.320696 10.524809 0.057915 30 6 0 -0.791107 10.885658 0.808385 31 6 0 -0.892897 10.445727 2.114706 32 1 0 4.018836 11.848010 6.080822 33 1 0 0.825177 12.618350 3.526569 34 1 0 0.912723 7.973417 5.322994 35 1 0 -2.207695 8.974789 4.140691 36 1 0 -2.744119 7.002891 8.934781 37 1 0 -1.027556 6.782117 10.475296 38 1 0 0.628878 5.770812 11.980399 39 1 0 3.191681 4.967661 8.624599 40 1 0 1.511236 5.963523 7.112525 41 1 0 1.954030 8.677469 2.398994 42 1 0 0.441069 10.847319 -0.969032 43 1 0 -1.579573 11.502613 0.394530 44 1 0 -0.929755 11.081049 4.841405 45 1 0 -0.239999 10.104689 6.146909 46 1 0 -0.486841 6.499188 3.616896 47 1 0 -2.259951 6.514110 3.627458 48 1 0 -1.377259 7.427887 2.397738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917677 0.000000 3 F 8.714958 5.416648 0.000000 4 O 4.647823 4.234228 4.799721 0.000000 5 N 5.481997 3.871531 5.596488 2.847569 0.000000 6 N 5.977067 5.175307 6.189765 3.085355 1.352498 7 N 7.665630 5.320560 5.658033 4.506156 2.188580 8 N 2.551364 5.245467 7.415649 2.764378 4.375209 9 N 9.342028 12.661514 13.163238 9.005361 10.139656 10 C 7.254537 5.837926 6.174909 4.068944 2.084567 11 C 6.630340 4.014821 5.259457 3.819769 1.343568 12 C 4.117872 2.996499 5.825893 2.421320 1.449168 13 C 4.045189 2.869713 4.882104 1.407229 2.499293 14 C 2.847112 2.994431 5.875228 2.438843 3.849285 15 C 3.697789 3.804143 5.594933 2.960281 5.057062 16 C 1.734571 4.218160 7.165848 2.938745 4.277907 17 C 1.718389 6.332756 9.531526 4.986588 5.953535 18 C 2.540040 6.338230 8.789419 4.083361 5.355019 19 C 8.187416 11.551485 12.267111 7.976858 9.148343 20 C 3.984813 7.620142 9.490182 4.756663 6.053966 21 C 4.699689 8.700241 10.839807 6.072717 7.038500 22 C 6.072294 9.922794 11.637622 6.957114 7.940351 23 C 6.758200 10.190963 11.223568 6.760833 7.982640 24 C 6.291555 9.292052 9.926921 5.609936 7.129636 25 C 4.977350 7.977262 8.988790 4.476150 6.116070 26 C 5.273569 2.370001 3.620761 2.360571 3.012956 27 C 6.427565 3.618460 2.346090 2.654421 3.657289 28 C 7.590275 4.070327 1.346324 4.037258 4.668830 29 C 7.835902 3.614003 2.350050 4.948422 5.139562 30 C 6.923954 2.343795 3.605861 4.797149 4.700820 31 C 5.610592 1.356957 4.059865 3.683406 3.672651 32 H 8.042810 6.912133 6.817752 4.792435 3.126630 33 H 6.810493 3.413911 5.071265 4.312409 2.133336 34 H 4.118827 4.772486 5.744960 0.977286 3.239581 35 H 2.847527 2.278027 6.220722 3.355049 4.117366 36 H 2.453644 7.245970 10.610122 6.049456 6.881829 37 H 4.423398 8.706364 11.363906 6.572787 7.289882 38 H 6.768923 10.780679 12.683302 7.976417 8.785447 39 H 7.115220 9.734303 9.769537 5.797290 7.455036 40 H 4.919299 7.364953 7.984283 3.632003 5.624669 41 H 6.569806 4.507250 2.584574 2.261054 3.778098 42 H 8.867507 4.502982 2.590871 5.991392 6.106906 43 H 7.360176 2.554597 4.506153 5.763594 5.427033 44 H 4.183810 2.295727 6.144328 3.359272 2.073750 45 H 3.538253 3.824600 6.766958 2.722087 2.044119 46 H 4.193690 4.642444 5.468641 2.623014 5.181009 47 H 3.433612 4.388223 6.570008 3.939716 5.961098 48 H 4.592887 3.472090 4.882125 3.366829 5.264962 6 7 8 9 10 6 N 0.000000 7 N 2.256414 0.000000 8 N 4.445695 6.432521 0.000000 9 N 9.149211 11.237189 7.628241 0.000000 10 C 1.317533 1.358382 5.738988 9.921032 0.000000 11 C 2.200630 1.319494 5.665755 11.311851 2.087747 12 C 2.439853 3.603090 3.364720 10.017447 3.477203 13 C 3.301321 4.419126 2.967158 9.999926 4.296949 14 C 4.615467 5.900645 2.476438 10.045393 5.733922 15 C 5.743521 6.938370 3.180569 10.374775 6.788688 16 C 4.729560 6.442540 1.300663 8.885581 5.999237 17 C 6.068744 8.068019 2.302818 7.749411 7.380887 18 C 5.264118 7.382429 1.381664 6.857073 6.567283 19 C 8.224847 10.370542 6.488147 1.157403 9.081974 20 C 5.637587 7.871208 2.467401 5.383584 6.858852 21 C 6.541149 8.786057 3.729549 4.825828 7.717034 22 C 7.255258 9.500307 4.874464 3.505105 8.323527 23 C 7.174291 9.384483 5.086547 2.591375 8.151595 24 C 6.358310 8.531211 4.254267 3.505662 7.339921 25 C 5.537488 7.735882 2.876121 4.827045 6.652664 26 C 4.023099 4.375570 4.426799 11.337441 4.657940 27 C 4.395579 4.489900 5.188314 11.514798 4.783595 28 C 5.476277 5.062868 6.534249 12.830138 5.627375 29 C 6.166313 5.513964 7.205057 13.913454 6.297299 30 C 5.907580 5.417272 6.681978 13.776712 6.202072 31 C 4.903132 4.865975 5.356573 12.553424 5.430080 32 H 2.098292 2.150992 6.361429 9.624986 1.081060 33 H 3.229555 2.145928 6.159718 12.257655 3.146792 34 H 3.250084 5.039161 1.920013 8.151028 4.392820 35 H 5.092196 6.131712 3.316639 10.936961 6.147876 36 H 6.943629 8.962561 3.345271 7.701456 8.240238 37 H 6.911810 9.107024 4.065517 5.629613 8.110768 38 H 8.082841 10.305999 5.830624 3.487281 9.118187 39 H 6.613830 8.678186 4.894424 3.488337 7.476613 40 H 5.131922 7.228324 2.532317 5.640006 6.225936 41 H 4.191103 4.563633 4.939684 10.716593 4.592885 42 H 7.111671 6.237861 8.277680 14.915725 7.120278 43 H 6.701020 6.082439 7.437745 14.683327 6.967145 44 H 3.266045 3.955229 4.073778 10.944600 4.121085 45 H 2.527238 4.182724 2.756273 9.189122 3.751250 46 H 5.641282 6.969489 3.005524 9.657276 6.671795 47 H 6.641866 7.926159 3.474315 10.554176 7.748314 48 H 6.090543 6.952418 4.187087 11.338854 6.994809 11 12 13 14 15 11 C 0.000000 12 C 2.526144 0.000000 13 C 3.390981 1.551715 0.000000 14 C 4.799090 2.544432 1.563225 0.000000 15 C 5.897794 3.918828 2.562552 1.535152 0.000000 16 C 5.462638 2.976849 2.526395 1.506939 2.481674 17 C 7.239191 4.809171 4.825267 3.916773 4.665026 18 C 6.686435 4.391022 4.275004 3.672855 4.350971 19 C 10.358442 8.947737 8.922409 8.919764 9.277922 20 C 7.391704 5.362243 5.284887 4.937157 5.489364 21 C 8.368497 6.395463 6.521943 6.142970 6.775334 22 C 9.240919 7.469349 7.586072 7.340188 7.892888 23 C 9.242310 7.658048 7.620138 7.538601 7.942897 24 C 8.367695 6.821704 6.596195 6.599914 6.886152 25 C 7.400011 5.630744 5.345096 5.240328 5.575292 26 C 3.313150 2.515600 1.525463 2.537327 2.998003 27 C 3.738814 3.583948 2.536362 3.621037 3.662663 28 C 4.396409 4.719055 3.806065 4.763658 4.651919 29 C 4.696319 5.076547 4.348405 5.118541 5.091877 30 C 4.359082 4.386282 3.844259 4.417085 4.634224 31 C 3.668989 3.103772 2.557281 3.122679 3.614943 32 H 3.131454 4.464016 5.221949 6.637929 7.639036 33 H 1.080374 2.860630 3.598019 4.874944 5.922466 34 H 4.401812 2.664009 1.930565 2.481928 3.077110 35 H 4.909963 2.738148 2.163835 1.091723 2.153314 36 H 8.162091 5.770310 5.884800 4.952559 5.661545 37 H 8.609004 6.547672 6.810606 6.305282 7.047597 38 H 10.072750 8.327302 8.545082 8.269014 8.869974 39 H 8.617704 7.278242 6.938153 7.076296 7.229240 40 H 6.859859 5.149713 4.633959 4.619285 4.804830 41 H 4.034672 3.830461 2.733424 3.865115 3.816600 42 H 5.526353 6.123500 5.431213 6.168417 6.054688 43 H 4.999591 5.062624 4.689743 5.088637 5.344991 44 H 2.720300 1.089660 2.184905 2.813100 4.225154 45 H 3.297641 1.089279 2.176736 2.737708 4.183423 46 H 6.079711 4.222620 2.784057 2.169344 1.091279 47 H 6.848224 4.710755 3.511996 2.171224 1.091846 48 H 5.884005 4.244486 2.834338 2.176347 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737611 6.605452 5.699673 0.000000 20 C 3.598322 2.533148 1.473567 4.226181 0.000000 21 C 4.717571 3.027142 2.500933 3.716512 1.399113 22 C 5.973060 4.402206 3.771729 2.451990 2.418991 23 C 6.320148 5.196338 4.265709 1.433972 2.792209 24 C 5.542401 4.933603 3.763195 2.452128 2.418944 25 C 4.161032 3.753897 2.487156 3.717377 1.398332 26 C 3.869692 6.254446 5.761921 10.288484 6.767380 27 C 4.877306 7.243276 6.561746 10.530419 7.377863 28 C 6.126845 8.530637 7.910411 11.866055 8.755182 29 C 6.576015 8.989330 8.553950 12.910129 9.549258 30 C 5.870145 8.219072 7.962907 12.722899 9.093105 31 C 4.531451 6.861627 6.611898 11.479272 7.764565 32 H 6.785614 7.984441 7.082595 8.880206 7.163619 33 H 5.739860 7.647324 7.230524 11.274098 8.085488 34 H 2.440660 4.189979 3.175379 7.094633 3.780772 35 H 2.120351 4.267114 4.331994 9.797963 5.703132 36 H 3.489488 1.079293 2.205142 6.597053 2.932776 37 H 4.820231 2.742038 2.723898 4.581613 2.158307 38 H 6.858800 5.066155 4.644141 2.672956 3.401453 39 H 6.184490 5.870673 4.631904 2.673275 3.401499 40 H 3.784554 4.022156 2.686845 4.590156 2.148075 41 H 4.899757 7.145567 6.290587 9.775125 6.920364 42 H 7.639174 10.054601 9.629478 13.928093 10.619058 43 H 6.510919 8.775417 8.659516 13.611471 9.864680 44 H 3.387584 5.160663 5.010444 9.858868 6.122938 45 H 2.569565 3.956101 3.547204 8.105899 4.479187 46 H 2.769335 4.791487 4.198204 8.597375 5.102183 47 H 2.685135 4.464760 4.392191 9.447942 5.588129 48 H 3.436934 5.698760 5.407208 10.257764 6.537299 21 22 23 24 25 21 C 0.000000 22 C 1.383560 0.000000 23 C 2.405695 1.398247 0.000000 24 C 2.784295 2.421964 1.397428 0.000000 25 C 2.410208 2.784520 2.405875 1.384468 0.000000 26 C 8.031855 9.070865 9.025886 7.925278 6.718626 27 C 8.702403 9.609330 9.366056 8.152009 7.069659 28 C 10.082506 10.990746 10.724971 9.489972 8.430676 29 C 10.839093 11.846287 11.706750 10.527131 9.387307 30 C 10.316617 11.422715 11.445227 10.360549 9.133044 31 C 8.963097 10.091968 10.173957 9.140534 7.882387 32 H 7.931795 8.370320 8.093437 7.335469 6.839727 33 H 9.088239 10.046375 10.106957 9.216682 8.168188 34 H 5.105163 5.995849 5.839340 4.726836 3.539164 35 H 6.797049 8.065456 8.393853 7.543035 6.170829 36 H 2.929238 4.246298 5.260325 5.271269 4.275220 37 H 1.083874 2.131765 3.383448 3.867963 3.396989 38 H 2.144865 1.083640 2.155132 3.403517 3.868137 39 H 3.868055 3.403669 2.154325 1.083767 2.145889 40 H 3.390856 3.867323 3.388190 2.140583 1.082823 41 H 8.263817 9.056498 8.681614 7.414658 6.433207 42 H 11.915808 12.912263 12.744343 11.544296 10.425925 43 H 11.040890 12.199070 12.305154 11.267152 10.007158 44 H 7.076837 8.229052 8.540004 7.771999 6.543501 45 H 5.409927 6.503116 6.797996 6.086281 4.904948 46 H 6.455301 7.444999 7.325322 6.172284 4.940626 47 H 6.782580 7.941455 8.097237 7.135658 5.821609 48 H 7.837343 8.942418 8.944942 7.838011 6.554870 26 27 28 29 30 26 C 0.000000 27 C 1.392553 0.000000 28 C 2.402419 1.383635 0.000000 29 C 2.823021 2.427172 1.382909 0.000000 30 C 2.441790 2.784341 2.377390 1.389073 0.000000 31 C 1.392725 2.374710 2.713574 2.389446 1.382163 32 H 5.626412 5.613595 6.430566 7.190446 7.201407 33 H 3.165430 3.688495 4.093150 4.082766 3.605984 34 H 3.200432 3.617305 4.999648 5.880574 5.636123 35 H 2.762653 4.037380 4.989130 5.046225 4.094192 36 H 7.308990 8.318929 9.601063 10.029743 9.215663 37 H 8.331553 9.142577 10.508445 11.151114 10.504481 38 H 10.046157 10.630372 12.013537 12.839045 12.368990 39 H 8.149250 8.192028 9.477460 10.607192 10.581989 40 H 5.905031 6.139423 7.478385 8.484706 8.322883 41 H 2.145760 1.081264 2.143866 3.400161 3.865477 42 H 3.905874 3.401545 2.144069 1.083108 2.163085 43 H 3.407290 3.867056 3.375438 2.163431 1.083323 44 H 2.739876 3.987937 4.920306 4.975420 4.040130 45 H 3.460998 4.488556 5.708032 6.129170 5.423419 46 H 3.319643 3.649075 4.727868 5.433607 5.217416 47 H 4.007885 4.724292 5.633907 5.957104 5.405100 48 H 2.671975 3.194763 3.927397 4.236596 3.850428 31 32 33 34 35 31 C 0.000000 32 H 6.466962 0.000000 33 H 3.108927 4.161381 0.000000 34 H 4.434602 5.023416 4.980985 0.000000 35 H 2.827891 7.126654 4.780271 3.483905 0.000000 36 H 7.860888 8.795329 8.574498 5.230623 5.211471 37 H 9.129055 8.392899 9.261698 5.632947 6.806450 38 H 11.022819 9.123002 10.880926 7.018054 8.931553 39 H 9.437780 7.382018 9.493329 5.012865 8.081817 40 H 7.130793 6.479171 7.590552 2.756867 5.632936 41 H 3.363413 5.279357 4.251621 3.182732 4.521268 42 H 3.383812 7.968829 4.847114 6.933351 6.052404 43 H 2.132496 7.987202 4.103335 6.554122 4.562691 44 H 2.799979 5.158773 2.678036 3.644726 2.561340 45 H 4.098932 4.602305 3.784082 2.559282 3.028764 46 H 4.242243 7.414982 6.258889 2.653846 3.060114 47 H 4.428868 8.596083 6.840317 3.882046 2.514176 48 H 3.069539 7.887993 5.750295 3.754829 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.317006 0.000000 38 H 4.708600 2.455982 0.000000 39 H 6.282682 4.951696 4.298186 0.000000 40 H 4.744360 4.292294 4.950948 2.470224 0.000000 41 H 8.221516 8.815263 10.099901 7.352048 5.457009 42 H 11.091013 12.233371 13.910211 11.583350 9.503067 43 H 9.723145 11.144938 13.113472 11.541425 9.239376 44 H 6.056320 7.087391 9.032895 8.286875 6.107822 45 H 4.864566 5.513136 7.318951 6.656157 4.598749 46 H 5.799045 6.885497 8.468975 6.399546 4.061856 47 H 5.351729 6.963010 8.869580 7.555343 5.164367 48 H 6.691925 8.110873 9.929646 8.105660 5.719876 41 42 43 44 45 41 H 0.000000 42 H 4.282628 0.000000 43 H 4.948299 2.524224 0.000000 44 H 4.478703 5.974526 4.513832 0.000000 45 H 4.571388 7.186930 6.069474 1.770136 0.000000 46 H 3.490852 6.387331 6.050782 4.763302 4.411523 47 H 4.893555 6.870220 5.983302 4.909177 4.829089 48 H 3.557941 5.131664 4.545015 4.417846 4.744988 46 47 48 46 H 0.000000 47 H 1.773204 0.000000 48 H 1.772476 1.768147 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): 0.2299128 0.0724515 0.0654878 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 3121.4520651166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1486. Error on total polarization charges = 0.02272 SCF Done: E(RCAM-B3LYP) = -1795.21457862 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0029 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 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. 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 0.12268360D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3245 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3107 1486. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 2 New state 5 was old state 8 New state 6 was old state 15 New state 7 was old state 17 New state 8 was old state 4 New state 9 was old state 19 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 10 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 166 NMult 160 NNew 6 Iteration 10 Dimension 168 NMult 166 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.8578 1.0486 -1.4790 6.7382 0.7465 2 -0.0807 -0.1585 0.6470 0.4502 0.0541 3 0.1450 -0.6260 1.1292 1.6880 0.2162 4 -0.1150 -0.0480 0.0181 0.0159 0.0020 5 0.0880 0.1272 -0.3530 0.1485 0.0209 6 0.0730 -0.0645 -0.2398 0.0670 0.0095 7 0.7298 -0.4753 0.3051 0.8517 0.1227 8 0.6860 -0.0774 -1.1713 1.8485 0.2707 9 0.0498 -0.1009 0.3782 0.1557 0.0230 10 -0.3945 -0.0376 0.3420 0.2740 0.0418 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3087 -0.1737 0.2452 0.1856 0.7445 2 0.0150 0.0286 -0.1163 0.0146 0.0539 3 -0.0267 0.1208 -0.2187 0.0631 0.2191 4 0.0235 0.0088 -0.0025 0.0006 0.0022 5 -0.0187 -0.0274 0.0745 0.0066 0.0209 6 -0.0166 0.0110 0.0501 0.0029 0.0091 7 -0.1581 0.1033 -0.0660 0.0400 0.1235 8 -0.1508 0.0183 0.2588 0.0901 0.2734 9 -0.0109 0.0225 -0.0834 0.0076 0.0228 10 0.0900 0.0089 -0.0783 0.0143 0.0417 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7837 4.9558 -3.6875 2 -1.9821 -0.1331 -0.3182 3 -4.8677 -1.2019 0.1185 4 -0.4182 -0.7041 -0.7714 5 0.8536 -0.0204 -0.4697 6 0.0789 -0.5640 0.1462 7 -2.7419 -3.0969 1.6982 8 2.7009 -3.5186 1.8533 9 -1.5489 -0.2839 0.1235 10 -0.8190 1.7410 -1.4111 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0486 -4.2195 8.2451 3.4617 5.5995 0.0043 2 -0.0991 0.8560 -3.3788 0.2719 0.0915 -1.1392 3 -1.0020 3.6270 -3.6528 0.0363 -0.4799 -2.1952 4 -0.5132 -0.1393 -1.1783 0.9036 -0.2421 0.9947 5 -0.0894 -0.8260 2.0887 -0.4312 -0.1500 0.7747 6 -0.0243 0.3323 1.8354 -0.1927 -0.2331 0.6163 7 -0.6996 2.4309 -1.7614 -1.5182 -2.9628 0.9341 8 -0.0533 0.2498 8.3117 -1.7620 -2.1223 3.4594 9 -0.0854 0.5975 -0.9347 -0.3371 -0.0366 -1.4568 10 0.1552 0.6257 -2.4909 1.0891 1.2595 -1.1370 <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 1 119.9821 70.7083 -104.7652 28.6417 89.68 2 -2.0449 43.0840 -27.0595 4.6599 89.16 3 -222.8317 313.6580 -242.6785 -50.6174 91.88 4 -8.0210 32.4701 -75.6949 -17.0819 119.70 5 -118.0914 -55.6305 5.3439 -56.1260 129.34 6 -9.8800 9.0011 0.1991 -0.2266 90.37 7 -42.1077 120.0828 -72.9872 1.6626 89.90 8 -3.0411 10.8747 18.0546 8.6294 89.68 9 19.5183 -8.9567 -9.8777 0.2280 89.91 10 45.6367 30.4444 85.7624 53.9478 79.44 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 7598.2349 -3674.9271 -3856.6984 22.2031 2 -113.0980 -14.9166 145.5769 5.8541 3 499.2602 -532.0859 -94.6377 -42.4878 4 -34.0172 -23.9153 9.8825 -16.0166 5 -53.1214 1.8352 -117.2633 -56.1832 6 -4.0737 -25.7085 24.7997 -1.6608 7 1415.1230 -1040.8728 -366.4505 2.5999 8 -1310.1858 -192.5903 1535.1472 10.7904 9 54.5175 -20.2613 -33.0206 0.4119 10 -228.5038 46.2688 341.2245 52.9965 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5734 -0.1821 -0.3627 1.1182 0.7455 2 -0.0012 -0.0045 -0.0753 0.0810 0.0540 3 -0.0039 -0.0756 -0.2469 0.3264 0.2176 4 -0.0027 -0.0004 -0.0000 0.0032 0.0021 5 -0.0016 -0.0035 -0.0263 0.0314 0.0209 6 -0.0012 -0.0007 -0.0120 0.0139 0.0093 7 -0.1154 -0.0491 -0.0202 0.1846 0.1231 8 -0.1034 -0.0014 -0.3032 0.4081 0.2720 9 -0.0005 -0.0023 -0.0315 0.0344 0.0229 10 -0.0355 -0.0003 -0.0268 0.0626 0.0418 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5217 eV 274.20 nm f=0.7465 =0.000 113 -> 114 0.68511 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04840830 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 4.9063 eV 252.71 nm f=0.0541 =0.000 109 -> 114 0.49211 113 -> 115 0.36495 113 -> 116 -0.17426 113 -> 117 0.12788 113 -> 118 -0.16930 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2270 eV 237.20 nm f=0.2162 =0.000 109 -> 114 -0.21525 110 -> 120 0.11923 112 -> 115 -0.13395 112 -> 116 -0.31628 113 -> 115 0.43586 113 -> 117 -0.12983 113 -> 118 0.20676 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2706 eV 235.24 nm f=0.0020 =0.000 109 -> 114 -0.14077 110 -> 120 -0.20598 112 -> 115 0.21972 112 -> 116 0.44620 113 -> 115 0.26694 113 -> 116 -0.12244 113 -> 118 0.15732 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7550 eV 215.44 nm f=0.0209 =0.000 103 -> 115 0.11979 107 -> 114 0.33059 107 -> 115 0.41854 107 -> 117 -0.11457 107 -> 118 0.20298 112 -> 114 0.10143 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8179 eV 213.11 nm f=0.0095 =0.000 113 -> 118 -0.25586 113 -> 119 -0.20863 113 -> 122 0.17532 113 -> 124 0.30470 113 -> 125 -0.22404 113 -> 126 -0.10211 113 -> 128 0.12934 113 -> 131 0.19348 113 -> 137 -0.11266 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8814 eV 210.81 nm f=0.1227 =0.000 104 -> 115 0.15854 106 -> 114 0.10242 108 -> 114 0.45067 109 -> 114 -0.19006 110 -> 114 0.14196 111 -> 114 0.18881 112 -> 114 -0.15118 113 -> 117 0.17017 113 -> 118 -0.16904 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9767 eV 207.45 nm f=0.2707 =0.000 108 -> 114 -0.25298 109 -> 114 -0.31156 113 -> 115 0.11281 113 -> 116 -0.14144 113 -> 117 0.36949 113 -> 118 -0.21775 113 -> 119 0.14103 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0411 eV 205.24 nm f=0.0230 =0.000 110 -> 115 0.19659 110 -> 116 0.39142 112 -> 115 -0.10471 112 -> 120 0.39380 112 -> 121 -0.13548 112 -> 122 0.12213 112 -> 123 0.10539 112 -> 124 -0.10918 113 -> 116 0.10819 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2228 eV 199.24 nm f=0.0418 =0.000 109 -> 114 0.10172 113 -> 116 0.13640 113 -> 117 0.38648 113 -> 118 0.34445 113 -> 121 -0.19633 113 -> 128 0.10889 113 -> 131 0.16826 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97183 -24.78255 -24.77639 -19.20320 -14.48414 Alpha occ. eigenvalues -- -14.42114 -14.40921 -14.40215 -14.38964 -10.34814 Alpha occ. eigenvalues -- -10.34515 -10.34018 -10.33437 -10.32082 -10.30503 Alpha occ. eigenvalues -- -10.30490 -10.30156 -10.30128 -10.29986 -10.29091 Alpha occ. eigenvalues -- -10.28813 -10.28415 -10.28211 -10.27825 -10.27787 Alpha occ. eigenvalues -- -10.27301 -10.27111 -10.27007 -10.26817 -10.26757 Alpha occ. eigenvalues -- -10.24227 -8.06020 -6.02393 -6.02005 -6.01737 Alpha occ. eigenvalues -- -1.32813 -1.32362 -1.18019 -1.13139 -1.07658 Alpha occ. eigenvalues -- -1.01131 -1.00162 -0.97622 -0.97567 -0.94004 Alpha occ. eigenvalues -- -0.91905 -0.90311 -0.89365 -0.87015 -0.85792 Alpha occ. eigenvalues -- -0.85027 -0.83290 -0.82134 -0.76385 -0.74824 Alpha occ. eigenvalues -- -0.73252 -0.72339 -0.71491 -0.71438 -0.69382 Alpha occ. eigenvalues -- -0.68228 -0.67509 -0.64732 -0.64574 -0.63073 Alpha occ. eigenvalues -- -0.62460 -0.62136 -0.60667 -0.60082 -0.58428 Alpha occ. eigenvalues -- -0.57327 -0.56847 -0.56122 -0.55749 -0.55230 Alpha occ. eigenvalues -- -0.54260 -0.53870 -0.52948 -0.52658 -0.52336 Alpha occ. eigenvalues -- -0.51447 -0.51334 -0.51114 -0.50566 -0.50166 Alpha occ. eigenvalues -- -0.49584 -0.48622 -0.48213 -0.47862 -0.46983 Alpha occ. eigenvalues -- -0.46100 -0.45855 -0.45358 -0.44731 -0.44399 Alpha occ. eigenvalues -- -0.43923 -0.43651 -0.43158 -0.42524 -0.41711 Alpha occ. eigenvalues -- -0.41443 -0.41297 -0.37712 -0.36639 -0.36524 Alpha occ. eigenvalues -- -0.36230 -0.35841 -0.35366 -0.33730 -0.33362 Alpha occ. eigenvalues -- -0.33224 -0.31242 -0.29353 Alpha virt. eigenvalues -- -0.03666 -0.00312 0.00482 0.01126 0.01466 Alpha virt. eigenvalues -- 0.01879 0.02291 0.02304 0.02758 0.02914 Alpha virt. eigenvalues -- 0.02982 0.03673 0.03881 0.04521 0.04581 Alpha virt. eigenvalues -- 0.04719 0.04875 0.05166 0.05741 0.05972 Alpha virt. eigenvalues -- 0.06254 0.06453 0.06541 0.06848 0.07305 Alpha virt. eigenvalues -- 0.07493 0.07580 0.07814 0.08173 0.08722 Alpha virt. eigenvalues -- 0.08896 0.09146 0.09552 0.09924 0.10168 Alpha virt. eigenvalues -- 0.10324 0.10739 0.10871 0.11278 0.11674 Alpha virt. eigenvalues -- 0.11957 0.12191 0.12475 0.12572 0.12824 Alpha virt. eigenvalues -- 0.12948 0.13216 0.13311 0.13659 0.13981 Alpha virt. eigenvalues -- 0.14272 0.14438 0.14493 0.14582 0.14688 Alpha virt. eigenvalues -- 0.14899 0.15070 0.15214 0.15572 0.15646 Alpha virt. eigenvalues -- 0.15830 0.16074 0.16260 0.16700 0.16764 Alpha virt. eigenvalues -- 0.16975 0.17133 0.17265 0.17295 0.17673 Alpha virt. eigenvalues -- 0.18033 0.18282 0.18550 0.18643 0.18756 Alpha virt. eigenvalues -- 0.18964 0.19190 0.19532 0.19786 0.20082 Alpha virt. eigenvalues -- 0.20287 0.20439 0.20652 0.20967 0.20983 Alpha virt. eigenvalues -- 0.21203 0.21643 0.21741 0.22044 0.22292 Alpha virt. eigenvalues -- 0.22686 0.22775 0.23064 0.23338 0.23487 Alpha virt. eigenvalues -- 0.23612 0.23881 0.24143 0.24406 0.24718 Alpha virt. eigenvalues -- 0.24872 0.25016 0.25384 0.25810 0.26011 Alpha virt. eigenvalues -- 0.26180 0.26322 0.26417 0.26776 0.27017 Alpha virt. eigenvalues -- 0.27490 0.27583 0.27716 0.27833 0.28256 Alpha virt. eigenvalues -- 0.28346 0.28573 0.28852 0.29213 0.29360 Alpha virt. eigenvalues -- 0.29513 0.29608 0.29967 0.30101 0.30319 Alpha virt. eigenvalues -- 0.30446 0.30704 0.30783 0.30969 0.31229 Alpha virt. eigenvalues -- 0.31390 0.31804 0.31823 0.32049 0.32380 Alpha virt. eigenvalues -- 0.32594 0.32719 0.32975 0.33201 0.33501 Alpha virt. eigenvalues -- 0.33695 0.33894 0.34246 0.34579 0.34807 Alpha virt. eigenvalues -- 0.34938 0.35384 0.35801 0.35973 0.36054 Alpha virt. eigenvalues -- 0.36767 0.36974 0.36992 0.37166 0.37596 Alpha virt. eigenvalues -- 0.37668 0.37894 0.38207 0.38745 0.38917 Alpha virt. eigenvalues -- 0.39443 0.39558 0.39757 0.40224 0.40506 Alpha virt. eigenvalues -- 0.40719 0.41610 0.41705 0.42039 0.42215 Alpha virt. eigenvalues -- 0.42798 0.42968 0.43130 0.43884 0.44253 Alpha virt. eigenvalues -- 0.44413 0.44883 0.45132 0.45179 0.45488 Alpha virt. eigenvalues -- 0.45800 0.45937 0.46026 0.46783 0.47049 Alpha virt. eigenvalues -- 0.47235 0.47499 0.48430 0.48757 0.48946 Alpha virt. eigenvalues -- 0.49222 0.49551 0.49778 0.50253 0.50530 Alpha virt. eigenvalues -- 0.50716 0.51284 0.51345 0.51578 0.51912 Alpha virt. eigenvalues -- 0.52223 0.52349 0.52971 0.53235 0.53801 Alpha virt. eigenvalues -- 0.53843 0.54081 0.54367 0.54854 0.55419 Alpha virt. eigenvalues -- 0.55561 0.55903 0.56131 0.56486 0.56834 Alpha virt. eigenvalues -- 0.57563 0.58102 0.58385 0.58659 0.59014 Alpha virt. eigenvalues -- 0.59735 0.59792 0.60310 0.60675 0.60776 Alpha virt. eigenvalues -- 0.61090 0.61486 0.62413 0.62496 0.62672 Alpha virt. eigenvalues -- 0.63107 0.63779 0.64057 0.64204 0.64291 Alpha virt. eigenvalues -- 0.64668 0.65223 0.65264 0.65762 0.66240 Alpha virt. eigenvalues -- 0.66667 0.66758 0.67258 0.67757 0.67972 Alpha virt. eigenvalues -- 0.68292 0.68478 0.68860 0.69351 0.69538 Alpha virt. eigenvalues -- 0.69875 0.70397 0.70429 0.71051 0.71213 Alpha virt. eigenvalues -- 0.71693 0.72072 0.72166 0.72257 0.72641 Alpha virt. eigenvalues -- 0.73084 0.73246 0.73812 0.74140 0.74340 Alpha virt. eigenvalues -- 0.74716 0.75258 0.75467 0.75800 0.76529 Alpha virt. eigenvalues -- 0.76662 0.77325 0.77621 0.77917 0.78265 Alpha virt. eigenvalues -- 0.78491 0.78727 0.78858 0.79102 0.79523 Alpha virt. eigenvalues -- 0.79818 0.80075 0.80495 0.80740 0.80930 Alpha virt. eigenvalues -- 0.81191 0.81526 0.82226 0.82344 0.82558 Alpha virt. eigenvalues -- 0.82704 0.83249 0.83564 0.83962 0.84162 Alpha virt. eigenvalues -- 0.84257 0.84872 0.85359 0.85555 0.86258 Alpha virt. eigenvalues -- 0.86473 0.86805 0.87029 0.87095 0.87676 Alpha virt. eigenvalues -- 0.87953 0.88127 0.88573 0.88893 0.88976 Alpha virt. eigenvalues -- 0.89770 0.90015 0.90385 0.90725 0.91439 Alpha virt. eigenvalues -- 0.91793 0.92071 0.92240 0.92603 0.92900 Alpha virt. eigenvalues -- 0.93526 0.93709 0.93915 0.94142 0.94464 Alpha virt. eigenvalues -- 0.94593 0.94845 0.95011 0.95521 0.95987 Alpha virt. eigenvalues -- 0.96342 0.96589 0.97350 0.97634 0.97887 Alpha virt. eigenvalues -- 0.98165 0.98502 0.98630 0.99333 0.99478 Alpha virt. eigenvalues -- 0.99992 1.00136 1.00492 1.00914 1.01075 Alpha virt. eigenvalues -- 1.01764 1.02117 1.02753 1.02816 1.03084 Alpha virt. eigenvalues -- 1.03646 1.04049 1.04355 1.04785 1.04998 Alpha virt. eigenvalues -- 1.05296 1.05562 1.06002 1.06569 1.07196 Alpha virt. eigenvalues -- 1.07649 1.07762 1.08041 1.08637 1.08982 Alpha virt. eigenvalues -- 1.09387 1.10095 1.10556 1.10783 1.11179 Alpha virt. eigenvalues -- 1.11429 1.12479 1.12642 1.13208 1.13597 Alpha virt. eigenvalues -- 1.14195 1.14802 1.15317 1.15453 1.16188 Alpha virt. eigenvalues -- 1.16218 1.16727 1.17012 1.17322 1.17719 Alpha virt. eigenvalues -- 1.18457 1.19617 1.20720 1.20985 1.21712 Alpha virt. eigenvalues -- 1.22152 1.22415 1.22727 1.23384 1.23750 Alpha virt. eigenvalues -- 1.24172 1.24649 1.25374 1.25473 1.26011 Alpha virt. eigenvalues -- 1.26329 1.26813 1.27699 1.28095 1.28711 Alpha virt. eigenvalues -- 1.29321 1.29897 1.30345 1.30922 1.31239 Alpha virt. eigenvalues -- 1.31999 1.32427 1.32893 1.33424 1.33944 Alpha virt. eigenvalues -- 1.35062 1.35318 1.35683 1.36463 1.36875 Alpha virt. eigenvalues -- 1.37642 1.38270 1.38865 1.39673 1.39821 Alpha virt. eigenvalues -- 1.40484 1.40967 1.41420 1.42150 1.42639 Alpha virt. eigenvalues -- 1.42905 1.44332 1.44678 1.45126 1.45735 Alpha virt. eigenvalues -- 1.46248 1.47141 1.47418 1.47965 1.48190 Alpha virt. eigenvalues -- 1.48647 1.49534 1.49731 1.49886 1.50084 Alpha virt. eigenvalues -- 1.51078 1.51523 1.51645 1.52402 1.53313 Alpha virt. eigenvalues -- 1.53830 1.54226 1.55045 1.55288 1.56227 Alpha virt. eigenvalues -- 1.56370 1.57531 1.57734 1.58050 1.58871 Alpha virt. eigenvalues -- 1.59173 1.59449 1.60490 1.61891 1.62627 Alpha virt. eigenvalues -- 1.63181 1.63358 1.63851 1.64318 1.65415 Alpha virt. eigenvalues -- 1.66424 1.66847 1.67407 1.68220 1.69717 Alpha virt. eigenvalues -- 1.70510 1.71455 1.72963 1.73419 1.73784 Alpha virt. eigenvalues -- 1.74406 1.74992 1.75634 1.77102 1.77615 Alpha virt. eigenvalues -- 1.77973 1.78863 1.79269 1.79969 1.80421 Alpha virt. eigenvalues -- 1.82257 1.83180 1.83712 1.83999 1.85619 Alpha virt. eigenvalues -- 1.85851 1.86213 1.86390 1.87845 1.88526 Alpha virt. eigenvalues -- 1.90067 1.90729 1.91481 1.92704 1.93534 Alpha virt. eigenvalues -- 1.93567 1.94383 1.95063 1.95574 1.96753 Alpha virt. eigenvalues -- 1.96855 1.97527 1.99487 2.00796 2.01972 Alpha virt. eigenvalues -- 2.02869 2.03402 2.04489 2.05706 2.06110 Alpha virt. eigenvalues -- 2.06392 2.07635 2.08322 2.08894 2.10060 Alpha virt. eigenvalues -- 2.10635 2.11124 2.12276 2.12754 2.13219 Alpha virt. eigenvalues -- 2.14514 2.15115 2.16227 2.16584 2.17167 Alpha virt. eigenvalues -- 2.17846 2.19081 2.20827 2.21599 2.22401 Alpha virt. eigenvalues -- 2.22986 2.24385 2.24698 2.25635 2.26380 Alpha virt. eigenvalues -- 2.28128 2.29827 2.31265 2.32179 2.33505 Alpha virt. eigenvalues -- 2.34262 2.35616 2.36741 2.36920 2.37777 Alpha virt. eigenvalues -- 2.39304 2.40651 2.41819 2.42893 2.43453 Alpha virt. eigenvalues -- 2.44740 2.45427 2.46633 2.47797 2.48110 Alpha virt. eigenvalues -- 2.49178 2.51465 2.51858 2.52544 2.54012 Alpha virt. eigenvalues -- 2.54587 2.55708 2.56611 2.57664 2.59297 Alpha virt. eigenvalues -- 2.59881 2.60745 2.61087 2.62168 2.62361 Alpha virt. eigenvalues -- 2.63855 2.65247 2.67162 2.67806 2.68762 Alpha virt. eigenvalues -- 2.70264 2.71559 2.72566 2.73255 2.74289 Alpha virt. eigenvalues -- 2.75259 2.76960 2.78053 2.80860 2.82333 Alpha virt. eigenvalues -- 2.83401 2.84396 2.86290 2.88783 2.89021 Alpha virt. eigenvalues -- 2.90219 2.91797 2.94715 2.94895 2.95094 Alpha virt. eigenvalues -- 2.95399 2.95732 2.96775 2.97669 2.98278 Alpha virt. eigenvalues -- 2.99493 2.99866 3.00254 3.01357 3.01828 Alpha virt. eigenvalues -- 3.02700 3.02818 3.03469 3.04256 3.04564 Alpha virt. eigenvalues -- 3.07376 3.07586 3.09547 3.09723 3.10958 Alpha virt. eigenvalues -- 3.13498 3.14020 3.15449 3.16062 3.17160 Alpha virt. eigenvalues -- 3.17540 3.18680 3.19889 3.20184 3.20824 Alpha virt. eigenvalues -- 3.21711 3.22377 3.23606 3.24590 3.24928 Alpha virt. eigenvalues -- 3.25258 3.26276 3.27755 3.29318 3.30016 Alpha virt. eigenvalues -- 3.30923 3.32039 3.33386 3.33823 3.34767 Alpha virt. eigenvalues -- 3.35721 3.36088 3.36406 3.37707 3.37987 Alpha virt. eigenvalues -- 3.39368 3.39506 3.40303 3.41526 3.42199 Alpha virt. eigenvalues -- 3.42585 3.43088 3.43491 3.44662 3.46101 Alpha virt. eigenvalues -- 3.46300 3.46599 3.47178 3.47899 3.48103 Alpha virt. eigenvalues -- 3.48864 3.49215 3.49935 3.50619 3.51032 Alpha virt. eigenvalues -- 3.51323 3.52015 3.52457 3.53505 3.54182 Alpha virt. eigenvalues -- 3.54463 3.54708 3.55449 3.55864 3.56393 Alpha virt. eigenvalues -- 3.57152 3.58347 3.58856 3.59359 3.60267 Alpha virt. eigenvalues -- 3.60558 3.61613 3.62591 3.62983 3.63914 Alpha virt. eigenvalues -- 3.64427 3.64912 3.65792 3.65986 3.66379 Alpha virt. eigenvalues -- 3.67422 3.67619 3.67817 3.68636 3.68911 Alpha virt. eigenvalues -- 3.69956 3.70159 3.70894 3.71582 3.72192 Alpha virt. eigenvalues -- 3.72356 3.72727 3.73259 3.74072 3.74482 Alpha virt. eigenvalues -- 3.75278 3.75814 3.76317 3.76676 3.77513 Alpha virt. eigenvalues -- 3.78380 3.78616 3.78979 3.79289 3.80928 Alpha virt. eigenvalues -- 3.81096 3.82390 3.83450 3.83972 3.84777 Alpha virt. eigenvalues -- 3.84841 3.85515 3.85893 3.86741 3.87748 Alpha virt. eigenvalues -- 3.88715 3.90045 3.90731 3.90850 3.92102 Alpha virt. eigenvalues -- 3.92948 3.93877 3.94537 3.94863 3.95342 Alpha virt. eigenvalues -- 3.96209 3.96709 3.98075 3.99035 3.99464 Alpha virt. eigenvalues -- 4.00167 4.01711 4.04237 4.04640 4.04779 Alpha virt. eigenvalues -- 4.07131 4.08187 4.08312 4.09174 4.10701 Alpha virt. eigenvalues -- 4.11930 4.12628 4.13677 4.13816 4.14349 Alpha virt. eigenvalues -- 4.14887 4.15460 4.16378 4.17551 4.18894 Alpha virt. eigenvalues -- 4.19960 4.20401 4.22634 4.23672 4.23993 Alpha virt. eigenvalues -- 4.25654 4.27169 4.27355 4.28882 4.30481 Alpha virt. eigenvalues -- 4.32451 4.32883 4.36534 4.38885 4.40223 Alpha virt. eigenvalues -- 4.43874 4.47064 4.49183 4.51529 4.58198 Alpha virt. eigenvalues -- 4.58869 4.59697 4.61927 4.64279 4.66599 Alpha virt. eigenvalues -- 4.71292 4.75669 4.76622 4.82202 4.86902 Alpha virt. eigenvalues -- 4.88381 4.89388 4.89781 4.91752 4.93515 Alpha virt. eigenvalues -- 4.97151 5.03175 5.06255 5.08813 5.10997 Alpha virt. eigenvalues -- 5.12469 5.13419 5.15189 5.17134 5.18074 Alpha virt. eigenvalues -- 5.18946 5.20019 5.22021 5.24468 5.25891 Alpha virt. eigenvalues -- 5.28456 5.30387 5.33569 5.36459 5.37604 Alpha virt. eigenvalues -- 5.39264 5.42626 5.44346 5.48619 5.54387 Alpha virt. eigenvalues -- 5.60248 5.61378 5.67665 5.70924 5.76602 Alpha virt. eigenvalues -- 5.82902 5.87678 6.02890 6.04066 6.43212 Alpha virt. eigenvalues -- 6.51097 6.58151 6.69940 6.84896 6.91770 Alpha virt. eigenvalues -- 7.07616 7.20691 7.24852 7.36613 7.60025 Alpha virt. eigenvalues -- 8.24656 8.34163 8.34764 8.35573 8.37460 Alpha virt. eigenvalues -- 8.38651 8.43192 8.43916 8.44231 8.45906 Alpha virt. eigenvalues -- 8.48435 8.49507 8.50566 8.51486 8.51891 Alpha virt. eigenvalues -- 8.54922 8.57340 8.57599 8.58387 8.59426 Alpha virt. eigenvalues -- 8.60441 8.61120 8.61941 8.63428 8.63757 Alpha virt. eigenvalues -- 8.64982 8.66257 8.66976 8.68075 8.70441 Alpha virt. eigenvalues -- 8.74279 8.74985 8.75578 8.77455 8.77730 Alpha virt. eigenvalues -- 8.79025 8.79177 8.82048 8.83762 8.84637 Alpha virt. eigenvalues -- 8.84852 8.86407 8.87092 8.89435 8.91976 Alpha virt. eigenvalues -- 8.92391 8.94228 8.95918 8.98268 8.99025 Alpha virt. eigenvalues -- 9.02584 9.06045 9.15378 9.22620 9.27070 Alpha virt. eigenvalues -- 9.29023 9.32821 9.35867 9.58287 9.66149 Alpha virt. eigenvalues -- 9.83335 9.88210 17.42375 17.81583 17.93097 Alpha virt. eigenvalues -- 23.77307 23.79779 23.93117 23.98194 24.05545 Alpha virt. eigenvalues -- 24.08252 24.09611 24.09788 24.11187 24.13179 Alpha virt. eigenvalues -- 24.14285 24.14893 24.16537 24.17665 24.21475 Alpha virt. eigenvalues -- 24.23572 24.25008 24.26430 24.27657 24.31647 Alpha virt. eigenvalues -- 24.32883 24.36772 35.67074 35.68484 35.79313 Alpha virt. eigenvalues -- 35.81392 35.93704 50.23393 66.90885 66.95239 Alpha virt. eigenvalues -- 189.40079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.152929 -0.006242 0.000007 0.017734 -0.010732 -0.004776 2 F -0.006242 9.295976 0.000173 -0.004050 -0.000928 -0.002046 3 F 0.000007 0.000173 9.362800 0.003032 0.000674 0.000093 4 O 0.017734 -0.004050 0.003032 8.453883 0.041599 -0.039063 5 N -0.010732 -0.000928 0.000674 0.041599 6.703663 -0.239470 6 N -0.004776 -0.002046 0.000093 -0.039063 -0.239470 7.515243 7 N 0.000286 -0.000127 0.000853 -0.005098 0.013987 -0.020530 8 N -0.191961 -0.000068 -0.000024 0.027529 -0.006363 0.004817 9 N 0.000035 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004138 -0.002388 0.000964 0.015179 -0.013880 0.287381 11 C -0.008474 -0.008219 -0.010586 -0.022297 0.356647 -0.146189 12 C 0.149328 -0.073372 -0.000417 -0.030572 -0.292300 -0.100184 13 C 0.081117 -0.125681 -0.035247 0.146385 -0.136974 -0.000836 14 C 0.122268 -0.028304 0.003356 -0.077273 0.011775 -0.034579 15 C -0.086522 -0.030221 -0.003806 0.105158 -0.005445 -0.001631 16 C -0.979876 0.026487 0.000071 -0.006454 0.014996 0.000785 17 C -2.676767 -0.002296 -0.000004 -0.055147 0.006656 0.022492 18 C 2.267243 0.005675 0.000015 -0.016438 0.001143 -0.020602 19 C -0.012373 -0.000000 -0.000000 -0.000178 -0.000183 0.000282 20 C 0.261067 -0.000051 -0.000002 0.009331 0.000895 -0.000174 21 C -0.193580 -0.000017 -0.000000 0.000597 0.000277 0.002143 22 C -0.029439 -0.000002 -0.000000 0.002349 -0.000218 0.000554 23 C -0.024715 -0.000001 0.000000 0.001225 -0.000711 0.000714 24 C -0.046518 -0.000004 0.000002 -0.005233 0.000755 -0.000881 25 C 0.281464 0.000081 -0.000001 0.022917 -0.001897 -0.008583 26 C -0.029143 0.005495 -0.061257 -0.078464 0.018048 0.106904 27 C 0.036560 0.032012 -0.021714 -0.052222 0.133023 0.033462 28 C 0.017592 -0.000775 0.248118 0.064765 0.036817 -0.012136 29 C -0.004893 0.084065 -0.162988 0.026569 0.026478 0.010153 30 C -0.025378 0.037425 0.027912 -0.011558 0.030926 -0.012918 31 C -0.089810 0.126475 0.020021 -0.048582 0.088995 -0.004918 32 H 0.000302 -0.000064 -0.000019 0.001037 0.012115 -0.036032 33 H -0.000359 0.003701 -0.001013 -0.001538 -0.051801 0.004408 34 H 0.004447 -0.002244 0.000668 0.072289 -0.075047 0.108058 35 H -0.143944 0.019998 0.000170 -0.012251 -0.002831 -0.007425 36 H -0.186587 -0.000044 -0.000000 -0.000040 -0.000567 0.000573 37 H 0.011306 0.000004 0.000000 -0.000214 0.000171 -0.000216 38 H 0.000197 -0.000000 -0.000000 0.000028 0.000006 0.000011 39 H -0.000138 0.000000 -0.000000 -0.000242 -0.000080 0.000401 40 H 0.005287 0.000050 -0.000012 0.000912 0.003686 -0.008574 41 H -0.000589 -0.001433 -0.021167 -0.004797 0.010191 -0.013496 42 H 0.000013 -0.001378 -0.012002 -0.000396 -0.000003 -0.000152 43 H 0.000842 -0.021946 -0.001596 0.000148 -0.001459 0.000158 44 H 0.000861 0.001226 -0.000098 0.006583 0.022565 -0.020737 45 H -0.060812 -0.003276 0.000032 -0.006618 -0.097557 0.045754 46 H -0.005114 -0.001203 0.000762 -0.019536 -0.002360 0.001678 47 H 0.007768 0.000339 -0.000209 -0.000640 -0.000487 0.000338 48 H 0.005169 0.003101 -0.001179 0.005032 0.001542 -0.001542 7 8 9 10 11 12 1 S 0.000286 -0.191961 0.000035 0.004138 -0.008474 0.149328 2 F -0.000127 -0.000068 0.000000 -0.002388 -0.008219 -0.073372 3 F 0.000853 -0.000024 0.000000 0.000964 -0.010586 -0.000417 4 O -0.005098 0.027529 0.000000 0.015179 -0.022297 -0.030572 5 N 0.013987 -0.006363 0.000000 -0.013880 0.356647 -0.292300 6 N -0.020530 0.004817 -0.000000 0.287381 -0.146189 -0.100184 7 N 7.011333 -0.000209 0.000000 0.287789 0.136421 0.060816 8 N -0.000209 7.073594 0.000014 0.001626 0.003264 0.155389 9 N 0.000000 0.000014 6.930082 -0.000000 0.000000 -0.000001 10 C 0.287789 0.001626 -0.000000 4.971443 -0.212685 -0.035481 11 C 0.136421 0.003264 0.000000 -0.212685 5.967741 -0.871188 12 C 0.060816 0.155389 -0.000001 -0.035481 -0.871188 11.245529 13 C 0.009241 -0.007174 -0.000007 -0.016296 0.161466 -1.641710 14 C 0.009845 -0.236352 0.000015 -0.020829 -0.044942 0.548681 15 C 0.001250 0.090846 -0.000000 0.003028 -0.022164 -0.107770 16 C 0.004049 0.496510 -0.000103 -0.012810 0.013610 0.096540 17 C -0.000537 0.120076 -0.000051 -0.003590 0.010846 -0.083007 18 C 0.001058 -0.231712 -0.002751 0.002075 -0.018354 -0.115479 19 C -0.000003 -0.000030 0.000678 -0.000142 0.000074 0.000659 20 C 0.000074 -0.191326 0.017976 -0.000648 0.000088 -0.001381 21 C -0.000072 -0.069978 0.001298 -0.000522 0.000722 -0.007281 22 C -0.000010 -0.025693 -0.040155 -0.000116 0.000244 0.002985 23 C 0.000000 0.015063 0.408363 -0.000066 -0.000029 0.004689 24 C -0.000023 0.047413 -0.027826 -0.000379 0.000948 0.001020 25 C 0.000002 0.081065 0.004389 0.002454 -0.001406 0.043518 26 C -0.015153 0.035946 -0.000001 0.034276 0.165606 -1.369513 27 C -0.012325 -0.014916 0.000000 0.028951 0.004557 -1.009361 28 C 0.015865 0.000112 0.000000 0.014696 -0.122555 0.286438 29 C -0.007819 0.000967 -0.000000 0.001102 0.060334 -0.213589 30 C 0.002116 -0.006942 0.000000 -0.001593 -0.006356 -0.421922 31 C -0.006347 -0.003344 -0.000000 -0.002223 0.012821 -0.681397 32 H -0.025019 0.000095 0.000000 0.411539 -0.025736 0.036765 33 H -0.005245 0.000025 0.000000 -0.019811 0.354205 0.117576 34 H 0.000086 -0.014881 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-0.003276 -0.001203 0.000339 0.003101 3 F -0.001596 -0.000098 0.000032 0.000762 -0.000209 -0.001179 4 O 0.000148 0.006583 -0.006618 -0.019536 -0.000640 0.005032 5 N -0.001459 0.022565 -0.097557 -0.002360 -0.000487 0.001542 6 N 0.000158 -0.020737 0.045754 0.001678 0.000338 -0.001542 7 N 0.000124 -0.005705 0.004262 -0.000080 0.000070 0.000161 8 N -0.000081 0.014249 -0.036194 -0.009808 0.007092 0.004466 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000153 0.004970 -0.028701 -0.001442 0.000341 0.000916 11 C 0.000810 0.044182 0.015039 0.004696 -0.001281 -0.006461 12 C 0.004638 0.382319 0.243398 -0.004564 -0.024029 0.009286 13 C 0.008518 -0.112803 -0.034785 -0.006259 -0.011899 0.009556 14 C -0.002736 0.022508 0.049964 0.032055 -0.068586 -0.115490 15 C 0.004207 0.005259 -0.071078 0.289925 0.515883 0.477149 16 C -0.003011 -0.014237 0.169057 0.024197 0.004367 -0.060438 17 C 0.000030 -0.012139 0.059437 -0.007831 0.011934 -0.009600 18 C -0.000598 0.010419 -0.087367 -0.014005 -0.033190 0.001517 19 C 0.000000 0.000052 0.001383 0.000134 -0.000048 -0.000009 20 C -0.000010 -0.000386 0.002049 -0.002626 -0.002824 0.002074 21 C -0.000011 -0.000483 -0.000404 0.002109 -0.002556 -0.000003 22 C -0.000000 -0.000093 -0.001293 0.000419 -0.000266 0.000067 23 C 0.000001 0.000012 0.003647 0.000880 -0.000284 -0.000104 24 C 0.000005 0.000366 0.005560 0.000452 0.001561 -0.001126 25 C 0.000016 0.001307 -0.010843 0.007298 0.001690 -0.001555 26 C -0.004254 0.008069 -0.043951 0.030259 0.012860 0.015207 27 C 0.008321 -0.005132 0.012097 0.014760 -0.007008 0.026550 28 C -0.013142 -0.003114 0.003260 -0.005952 -0.007528 -0.002933 29 C -0.089421 0.009471 -0.001262 -0.001945 0.001515 0.008937 30 C 0.391764 0.026830 -0.005448 0.002431 0.002380 0.007044 31 C -0.012188 0.013936 -0.022524 -0.004903 0.008867 0.042358 32 H -0.000034 0.001503 -0.004206 -0.000119 0.000018 0.000031 33 H -0.000189 -0.023116 0.017351 0.000176 -0.000223 -0.000464 34 H 0.000156 -0.011596 0.032788 0.009797 0.001439 -0.005631 35 H -0.006236 -0.025446 0.021832 0.009452 -0.035784 -0.023348 36 H -0.000002 -0.000925 -0.001434 -0.000876 0.001650 -0.000407 37 H -0.000000 0.000288 0.000765 0.000471 -0.000508 0.000009 38 H 0.000000 -0.000011 -0.000162 -0.000043 0.000040 0.000000 39 H -0.000000 -0.000006 0.000064 0.000286 -0.000060 -0.000023 40 H 0.000000 0.000939 -0.005007 -0.007100 0.001999 0.001008 41 H 0.001354 0.001215 -0.005407 -0.002279 0.000095 -0.000194 42 H 0.004544 -0.000078 -0.000238 -0.000162 0.000074 -0.000408 43 H 0.657455 -0.002521 0.000703 0.000293 0.000200 -0.001254 44 H -0.002521 0.707193 -0.108305 -0.002717 0.001044 0.003370 45 H 0.000703 -0.108305 0.794699 0.009236 -0.005170 -0.006128 46 H 0.000293 -0.002717 0.009236 0.644766 -0.024720 -0.035252 47 H 0.000200 0.001044 -0.005170 -0.024720 0.584081 -0.003334 48 H -0.001254 0.003370 -0.006128 -0.035252 -0.003334 0.604849 Mulliken charges: 1 1 S -0.609219 2 F -0.325904 3 F -0.336380 4 O -0.525376 5 N 0.403665 6 N -0.408712 7 N -0.456220 8 N -0.155324 9 N -0.290418 10 C 0.303475 11 C 0.237186 12 C -0.325242 13 C -0.235451 14 C -0.109410 15 C -0.351982 16 C 1.028419 17 C 0.605642 18 C -0.259304 19 C -0.670290 20 C 0.565984 21 C -0.114989 22 C -0.225009 23 C 0.882514 24 C -0.370115 25 C -0.003095 26 C 0.300365 27 C -0.191752 28 C 0.017199 29 C 0.070424 30 C -0.218195 31 C 0.288208 32 H 0.026558 33 H 0.048174 34 H 0.503039 35 H 0.100575 36 H 0.036307 37 H 0.027090 38 H 0.070922 39 H 0.083962 40 H -0.014047 41 H 0.046311 42 H 0.074318 43 H 0.076555 44 H 0.058913 45 H 0.155793 46 H 0.074361 47 H 0.062989 48 H 0.047486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.609219 2 F -0.325904 3 F -0.336380 4 O -0.022338 5 N 0.403665 6 N -0.408712 7 N -0.456220 8 N -0.155324 9 N -0.290418 10 C 0.330033 11 C 0.285360 12 C -0.110536 13 C -0.235451 14 C -0.008836 15 C -0.167146 16 C 1.028419 17 C 0.641949 18 C -0.259304 19 C -0.670290 20 C 0.565984 21 C -0.087899 22 C -0.154087 23 C 0.882514 24 C -0.286153 25 C -0.017142 26 C 0.300365 27 C -0.145441 28 C 0.017199 29 C 0.144743 30 C -0.141640 31 C 0.288208 Electronic spatial extent (au): = 99916.9454 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3712 Y= 0.8616 Z= -3.1686 Tot= 12.7995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.4682 YY= -196.7989 ZZ= -239.2652 XY= -100.7349 XZ= -92.1959 YZ= -5.3252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7093 YY= 17.3785 ZZ= -25.0878 XY= -100.7349 XZ= -92.1959 YZ= -5.3252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -318.9926 YYY= -5166.9511 ZZZ= -4019.6886 XYY= -1038.8005 XXY= -1721.8056 XXZ= -1242.5661 XZZ= -1030.7810 YZZ= -1583.5579 YYZ= -1207.3707 XYZ= -574.1612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4235.2231 YYYY= -95146.9314 ZZZZ= -60762.2691 XXXY= -2342.7893 XXXZ= -2968.4704 YYYX= -12136.5079 YYYZ= -27516.5981 ZZZX= -12840.4943 ZZZY= -24439.1883 XXYY= -16573.7623 XXZZ= -11221.1404 YYZZ= -21964.8233 XXYZ= -8625.5990 YYXZ= -5079.3418 ZZXY= -5573.3669 N-N= 3.121452065117D+03 E-N=-1.045105830114D+04 KE= 1.790000621547D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\12-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0, 1\S,0,-2.978067,7.926442,6.673655\F,0,-1.98926,10.819219,2.821688\F,0, 2.36775,9.376065,-0.054742\O,0,1.084468,8.418403,4.470011\N,0,1.125834 ,11.197519,5.089248\N,0,2.143267,10.918511,5.935555\N,0,2.702128,12.62 3074,4.56678\N,0,-0.492352,7.381518,6.489985\N,0,3.769318,4.254675,11. 990083\C,0,3.06029,11.796624,5.58359\C,0,1.480223,12.213064,4.284108\C ,0,-0.101825,10.427955,5.115921\C,0,-0.055079,9.191358,4.179726\C,0,-1 .351195,8.33927,4.373893\C,0,-1.368964,7.117938,3.443988\C,0,-1.478357 ,7.87958,5.803361\C,0,-2.193854,7.228679,8.034169\C,0,-0.87454,7.01273 3,7.765495\C,0,2.985396,4.722482,11.278602\C,0,0.121014,6.429808,8.682 266\C,0,-0.114469,6.371344,10.06018\C,0,0.818215,5.810027,10.914149\C, 0,2.013888,5.301831,10.397238\C,0,2.26441,5.361855,9.02376\C,0,1.32247 4,5.922349,8.177973\C,0,0.069847,9.649357,2.730013\C,0,1.179019,9.2949 12,1.966265\C,0,1.283486,9.734328,0.658425\C,0,0.320696,10.524809,0.05 7915\C,0,-0.791107,10.885658,0.808385\C,0,-0.892897,10.445727,2.114706 \H,0,4.018836,11.84801,6.080822\H,0,0.825177,12.61835,3.526569\H,0,0.9 12723,7.973417,5.322994\H,0,-2.207695,8.974789,4.140691\H,0,-2.744119, 7.002891,8.934781\H,0,-1.027556,6.782117,10.475296\H,0,0.628878,5.7708 12,11.980399\H,0,3.191681,4.967661,8.624599\H,0,1.511236,5.963523,7.11 2525\H,0,1.95403,8.677469,2.398994\H,0,0.441069,10.847319,-0.969032\H, 0,-1.579573,11.502613,0.39453\H,0,-0.929755,11.081049,4.841405\H,0,-0. 239999,10.104689,6.146909\H,0,-0.486841,6.499188,3.616896\H,0,-2.25995 1,6.51411,3.627458\H,0,-1.377259,7.427887,2.397738\\Version=ES64L-G16R evA.03\HF=-1795.2145786\RMSD=3.079e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 1 days 10 hours 18 minutes 29.5 seconds. Elapsed time: 0 days 8 hours 35 minutes 14.0 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 12 18:07:59 2024.