Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_diMethylformamide_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-39782.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= 39784. 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 13-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= n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=148/2; 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 -2.97809 7.92641 6.67367 F -1.98918 10.81927 2.8217 F 2.3678 9.37595 -0.05469 O 1.08446 8.41836 4.47007 N 1.12584 11.19755 5.08922 N 2.14339 10.91851 5.93539 N 2.70202 12.62322 4.56671 N -0.49237 7.38152 6.48999 N 3.76935 4.25472 11.99007 C 3.06033 11.79669 5.5834 C 1.48009 12.21318 4.28414 C -0.1018 10.42794 5.11596 C -0.05507 9.19135 4.17976 C -1.35121 8.3393 4.37392 C -1.36903 7.11798 3.44399 C -1.47838 7.87959 5.80338 C -2.19387 7.22863 8.03417 C -0.87456 7.0127 7.76549 C 2.98541 4.72251 11.27859 C 0.121 6.42978 8.68226 C -0.1145 6.37129 10.06017 C 0.8182 5.80999 10.91414 C 2.01389 5.30183 10.39723 C 2.26443 5.36188 9.02376 C 1.32248 5.92236 8.17797 C 0.06989 9.64934 2.73005 C 1.17905 9.29485 1.96631 C 1.28354 9.73426 0.65846 C 0.32078 10.52477 0.05794 C -0.79102 10.88565 0.8084 C -0.89283 10.44574 2.11473 H 4.01893 11.84808 6.08053 H 0.82494 12.61851 3.52672 H 0.91262 7.97331 5.32301 H -2.20769 8.97485 4.14073 H -2.74414 7.00282 8.93477 H -1.0276 6.78203 10.47529 H 0.62884 5.77075 11.98039 H 3.19171 4.96771 8.62459 H 1.51125 5.96355 7.11252 H 1.95404 8.67738 2.39903 H 0.44116 10.84726 -0.96901 H -1.57946 11.50263 0.39454 H -0.92975 11.08103 4.84148 H -0.23993 10.10468 6.14695 H -0.48694 6.49919 3.61689 H -2.26004 6.51419 3.62746 H -1.37732 7.42795 2.39775 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978089 7.926406 6.673666 2 9 0 -1.989177 10.819269 2.821702 3 9 0 2.367802 9.375953 -0.054693 4 8 0 1.084456 8.418361 4.470074 5 7 0 1.125843 11.197546 5.089220 6 7 0 2.143386 10.918510 5.935388 7 7 0 2.702017 12.623220 4.566707 8 7 0 -0.492368 7.381519 6.489991 9 7 0 3.769348 4.254718 11.990070 10 6 0 3.060333 11.796695 5.583402 11 6 0 1.480092 12.213180 4.284137 12 6 0 -0.101799 10.427945 5.115955 13 6 0 -0.055071 9.191348 4.179759 14 6 0 -1.351211 8.339298 4.373916 15 6 0 -1.369030 7.117982 3.443991 16 6 0 -1.478381 7.879586 5.803376 17 6 0 -2.193873 7.228626 8.034166 18 6 0 -0.874556 7.012703 7.765493 19 6 0 2.985408 4.722506 11.278593 20 6 0 0.121001 6.429781 8.682260 21 6 0 -0.114496 6.371289 10.060172 22 6 0 0.818195 5.809985 10.914143 23 6 0 2.013889 5.301832 10.397232 24 6 0 2.264426 5.361879 9.023756 25 6 0 1.322481 5.922359 8.177970 26 6 0 0.069886 9.649341 2.730047 27 6 0 1.179050 9.294853 1.966305 28 6 0 1.283536 9.734259 0.658464 29 6 0 0.320777 10.524765 0.057940 30 6 0 -0.791018 10.885655 0.808403 31 6 0 -0.892829 10.445737 2.114727 32 1 0 4.018932 11.848078 6.080533 33 1 0 0.824936 12.618513 3.526718 34 1 0 0.912620 7.973309 5.323011 35 1 0 -2.207692 8.974847 4.140728 36 1 0 -2.744144 7.002819 8.934771 37 1 0 -1.027599 6.782025 10.475287 38 1 0 0.628842 5.770749 11.980388 39 1 0 3.191708 4.967714 8.624594 40 1 0 1.511251 5.963545 7.112524 41 1 0 1.954035 8.677377 2.399033 42 1 0 0.441159 10.847264 -0.969009 43 1 0 -1.579460 11.502631 0.394537 44 1 0 -0.929748 11.081029 4.841477 45 1 0 -0.239930 10.104677 6.146949 46 1 0 -0.486936 6.499186 3.616887 47 1 0 -2.260043 6.514192 3.627456 48 1 0 -1.377319 7.427946 2.397745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917746 0.000000 3 F 8.714961 5.416648 0.000000 4 O 4.647807 4.234231 4.799737 0.000000 5 N 5.482069 3.871444 5.596472 2.847617 0.000000 6 N 5.977227 5.175226 6.189581 3.085324 1.352500 7 N 7.665699 5.320393 5.658072 4.506293 2.188582 8 N 2.551362 5.245465 7.415607 2.764323 4.375252 9 N 9.342021 12.661474 13.163119 9.005271 10.139660 10 C 7.254678 5.837799 6.174764 4.068996 2.084574 11 C 6.630359 4.014665 5.259594 3.819915 1.343564 12 C 4.117913 2.996486 5.825909 2.421320 1.449174 13 C 4.045205 2.869706 4.882108 1.407236 2.499301 14 C 2.847115 2.994432 5.875227 2.438846 3.849291 15 C 3.697759 3.804123 5.594921 2.960308 5.057075 16 C 1.734566 4.218178 7.165836 2.938725 4.277950 17 C 1.718386 6.332803 9.531502 4.986548 5.953616 18 C 2.540037 6.338249 8.789377 4.083306 5.355086 19 C 8.187406 11.551451 12.267004 7.976772 9.148358 20 C 3.984808 7.620144 9.490121 4.756596 6.054026 21 C 4.699678 8.700253 10.839756 6.072659 7.038577 22 C 6.072286 9.922795 11.637559 6.957050 7.940415 23 C 6.758193 10.190942 11.223478 6.760754 7.982673 24 C 6.291557 9.292024 9.926818 5.609851 7.129653 25 C 4.977352 7.977243 8.988701 4.476067 6.116097 26 C 5.273593 2.369994 3.620765 2.360584 3.012919 27 C 6.427573 3.618454 2.346091 2.654439 3.657276 28 C 7.590286 4.070319 1.346332 4.037275 4.668798 29 C 7.835931 3.614001 2.350057 4.948441 5.139508 30 C 6.923998 2.343793 3.605867 4.797163 4.700747 31 C 5.610638 1.356952 4.059869 3.683418 3.672582 32 H 8.042986 6.912004 6.817524 4.792461 3.126637 33 H 6.810444 3.413731 5.071601 4.312603 2.133332 34 H 4.118748 4.772469 5.744969 0.977292 3.239726 35 H 2.847545 2.278041 6.220739 3.355053 4.117339 36 H 2.453638 7.246025 10.610100 6.049418 6.881918 37 H 4.423386 8.706396 11.363877 6.572743 7.289983 38 H 6.768907 10.780682 12.683243 7.976356 8.785518 39 H 7.115221 9.734260 9.769412 5.797199 7.455030 40 H 4.919308 7.364931 7.984185 3.631917 5.624684 41 H 6.569802 4.507247 2.584566 2.261077 3.778129 42 H 8.867533 4.502978 2.590885 5.991413 6.106851 43 H 7.360232 2.554600 4.506156 5.763608 5.426950 44 H 4.183810 2.295735 6.144396 3.359280 2.073742 45 H 3.538334 3.824627 6.766954 2.722052 2.044135 46 H 4.193650 4.642431 5.468621 2.623058 5.181062 47 H 3.433560 4.388200 6.569996 3.939738 5.961106 48 H 4.592867 3.472057 4.882122 3.366869 5.264954 6 7 8 9 10 6 N 0.000000 7 N 2.256411 0.000000 8 N 4.445795 6.432616 0.000000 9 N 9.149265 11.237319 7.628235 0.000000 10 C 1.317534 1.358382 5.739109 9.921165 0.000000 11 C 2.200627 1.319500 5.665804 11.311906 2.087753 12 C 2.439873 3.603094 3.364704 10.017383 3.477220 13 C 3.301293 4.419164 2.967134 9.999873 4.296951 14 C 4.615489 5.900662 2.476434 10.045383 5.733949 15 C 5.743530 6.938412 3.180582 10.374810 6.788718 16 C 4.729660 6.442604 1.300666 8.885579 5.999338 17 C 6.068931 8.068126 2.302818 7.749407 7.381069 18 C 5.264275 7.382547 1.381665 6.857068 6.567454 19 C 8.224920 10.370680 6.488142 1.157405 9.082123 20 C 5.637733 7.871347 2.467401 5.383581 6.859035 21 C 6.541337 8.786213 3.729550 4.825829 7.717256 22 C 7.255423 9.500468 4.874466 3.505107 8.323742 23 C 7.174391 9.384629 5.086546 2.591374 8.151764 24 C 6.358366 8.531345 4.254271 3.505655 7.340052 25 C 5.537561 7.736012 2.876126 4.827038 6.652799 26 C 4.022984 4.375545 4.426774 11.337372 4.657847 27 C 4.395432 4.489938 5.188277 11.514707 4.783496 28 C 5.476104 5.062860 6.534212 12.830040 5.627225 29 C 6.166144 5.513873 7.205032 13.913370 6.297119 30 C 5.907434 5.417128 6.681961 13.776645 6.201896 31 C 4.903016 4.865856 5.356560 12.553366 5.429943 32 H 2.098294 2.150995 6.361575 9.625177 1.081060 33 H 3.229553 2.145934 6.159739 12.257690 3.146797 34 H 3.250231 5.039406 1.919909 8.150981 4.393035 35 H 5.092201 6.131666 3.316635 10.936946 6.147863 36 H 6.943838 8.962676 3.345274 7.701460 8.240441 37 H 6.912043 9.107190 4.065520 5.629614 8.111020 38 H 8.083026 10.306167 5.830622 3.487294 9.118421 39 H 6.613833 8.678307 4.894425 3.488332 7.476703 40 H 5.131951 7.228442 2.532328 5.639995 6.226035 41 H 4.190983 4.563766 4.939643 10.716495 4.592847 42 H 7.111494 6.237760 8.277653 14.915637 7.120083 43 H 6.700881 6.082250 7.437734 14.683269 6.966956 44 H 3.266069 3.955195 4.073730 10.944515 4.121089 45 H 2.527306 4.182735 2.756264 9.189037 3.751299 46 H 5.641318 6.969603 3.005539 9.657318 6.671874 47 H 6.641894 7.926188 3.474340 10.554245 7.748352 48 H 6.090511 6.952428 4.187096 11.338882 6.994793 11 12 13 14 15 11 C 0.000000 12 C 2.526136 0.000000 13 C 3.391031 1.551715 0.000000 14 C 4.799094 2.544425 1.563223 0.000000 15 C 5.897829 3.918825 2.562555 1.535152 0.000000 16 C 5.462663 2.976854 2.526393 1.506938 2.481672 17 C 7.239234 4.809197 4.825267 3.916772 4.665010 18 C 6.686491 4.391023 4.274990 3.672853 4.350973 19 C 10.358503 8.947681 8.922360 8.919754 9.277954 20 C 7.391774 5.362228 5.284862 4.937154 5.489378 21 C 8.368571 6.395459 6.521926 6.142966 6.775342 22 C 9.240995 7.469332 7.586049 7.340185 7.892907 23 C 9.242381 7.658006 7.620098 7.538596 7.942928 24 C 8.367765 6.821653 6.596151 6.599914 6.886195 25 C 7.400081 5.630703 5.345057 5.240329 5.575330 26 C 3.313178 2.515603 1.525463 2.537328 2.997995 27 C 3.738931 3.583960 2.536365 3.621035 3.662654 28 C 4.396497 4.719066 3.806066 4.763653 4.651900 29 C 4.696328 5.076560 4.348408 5.118541 5.091852 30 C 4.359013 4.386288 3.844260 4.417084 4.634197 31 C 3.668917 3.103774 2.557281 3.122681 3.614922 32 H 3.131461 4.464035 5.221940 6.637960 7.639064 33 H 1.080374 2.860612 3.598102 4.874940 5.922514 34 H 4.402021 2.664049 1.930562 2.481866 3.077048 35 H 4.909900 2.738128 2.163833 1.091723 2.153310 36 H 8.162134 5.770341 5.884803 4.952559 5.661525 37 H 8.609082 6.547693 6.810604 6.305280 7.047593 38 H 10.072826 8.327290 8.545060 8.269007 8.869983 39 H 8.617771 7.278177 6.938099 7.076295 7.229290 40 H 6.859933 5.149668 4.633917 4.619293 4.804881 41 H 4.034866 3.830484 2.733433 3.865115 3.816597 42 H 5.526360 6.123514 5.431217 6.168414 6.054659 43 H 4.999473 5.062630 4.689744 5.088637 5.344960 44 H 2.720243 1.089659 2.184908 2.813065 4.225125 45 H 3.297625 1.089280 2.176736 2.737728 4.183443 46 H 6.079815 4.222639 2.784074 2.169349 1.091280 47 H 6.848234 4.710744 3.511994 2.171219 1.091845 48 H 5.884024 4.244480 2.834343 2.176349 1.091227 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.228451 1.363600 0.000000 19 C 7.737607 6.605444 5.699666 0.000000 20 C 3.598323 2.533144 1.473565 4.226176 0.000000 21 C 4.717569 3.027133 2.500931 3.716509 1.399115 22 C 5.973060 4.402200 3.771728 2.451988 2.418993 23 C 6.320149 5.196333 4.265706 1.433968 2.792208 24 C 5.542409 4.933605 3.763197 2.452122 2.418947 25 C 4.161041 3.753899 2.487159 3.717370 1.398335 26 C 3.869692 6.254450 5.761905 10.288421 6.767349 27 C 4.877298 7.243262 6.561714 10.530337 7.377815 28 C 6.126836 8.530624 7.910379 11.865967 8.755134 29 C 6.576015 8.989337 8.553933 12.910055 9.549225 30 C 5.870151 8.219094 7.962904 12.722841 9.093086 31 C 4.531460 6.861653 6.611899 11.479222 7.764550 32 H 6.785735 7.984671 7.082808 8.880415 7.163853 33 H 5.739849 7.647299 7.230532 11.274136 8.085514 34 H 2.440578 4.189894 3.175292 7.094584 3.780700 35 H 2.120351 4.267123 4.331995 9.797949 5.703129 36 H 3.489486 1.079294 2.205146 6.597052 2.932779 37 H 4.820228 2.742028 2.723898 4.581609 2.158310 38 H 6.858794 5.066142 4.644136 2.672963 3.401452 39 H 6.184497 5.870674 4.631904 2.673275 3.401501 40 H 3.784571 4.022163 2.686852 4.590147 2.148079 41 H 4.899745 7.145540 6.290545 9.775036 6.920307 42 H 7.639172 10.054606 9.629459 13.928016 10.619023 43 H 6.510930 8.775452 8.659523 13.611421 9.864671 44 H 3.387549 5.160648 5.010408 9.858789 6.122891 45 H 2.569598 3.956154 3.547216 8.105821 4.479167 46 H 2.769332 4.791458 4.198200 8.597413 5.102196 47 H 2.685130 4.464738 4.392202 9.448005 5.588161 48 H 3.436934 5.698748 5.407210 10.257790 6.537310 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405695 1.398249 0.000000 24 C 2.784302 2.421972 1.397430 0.000000 25 C 2.410213 2.784524 2.405873 1.384468 0.000000 26 C 8.031834 9.070835 9.025836 7.925220 6.718575 27 C 8.702366 9.609283 9.365986 8.151929 7.069588 28 C 10.082469 10.990697 10.724898 9.489887 8.430603 29 C 10.839071 11.846253 11.706691 10.527061 9.387249 30 C 10.316609 11.422696 11.445183 10.360495 9.133001 31 C 8.963092 10.091953 10.173920 9.140490 7.882351 32 H 7.932085 8.370608 8.093666 7.335641 6.839900 33 H 9.088254 10.046400 10.106997 9.216740 8.168242 34 H 5.105108 5.995802 5.839289 4.726781 3.539092 35 H 6.797044 8.065451 8.393845 7.543033 6.170829 36 H 2.929233 4.246296 5.260326 5.271278 4.275229 37 H 1.083873 2.131763 3.383447 3.867969 3.396994 38 H 2.144861 1.083639 2.155138 3.403525 3.868140 39 H 3.868060 3.403677 2.154330 1.083766 2.145887 40 H 3.390861 3.867327 3.388188 2.140580 1.082823 41 H 8.263771 9.056443 8.681536 7.414568 6.433125 42 H 11.915785 12.912228 12.744282 11.544224 10.425864 43 H 11.040892 12.199061 12.305120 11.267108 10.007124 44 H 7.076798 8.229002 8.539937 7.771929 6.543439 45 H 5.409920 6.503087 6.797935 6.086210 4.904891 46 H 6.455307 7.445019 7.325357 6.172333 4.940668 47 H 6.782597 7.941490 8.097295 7.135734 5.821677 48 H 7.837349 8.942433 8.944968 7.838046 6.554900 26 27 28 29 30 26 C 0.000000 27 C 1.392555 0.000000 28 C 2.402418 1.383634 0.000000 29 C 2.823025 2.427174 1.382908 0.000000 30 C 2.441791 2.784341 2.377387 1.389073 0.000000 31 C 1.392726 2.374710 2.713571 2.389447 1.382163 32 H 5.626292 5.613445 6.430354 7.190211 7.201197 33 H 3.165560 3.688767 4.093424 4.082937 3.606015 34 H 3.200429 3.617311 4.999652 5.880576 5.636118 35 H 2.762666 4.037393 4.989142 5.046242 4.094208 36 H 7.308997 8.318918 9.601053 10.029754 9.215692 37 H 8.331549 9.142559 10.508427 11.151114 10.504494 38 H 10.046129 10.630329 12.013492 12.839016 12.368974 39 H 8.149177 8.191931 9.477357 10.607102 10.581917 40 H 5.904975 6.139344 7.478304 8.484640 8.322833 41 H 2.145764 1.081264 2.143863 3.400160 3.865477 42 H 3.905877 3.401548 2.144073 1.083107 2.163083 43 H 3.407291 3.867055 3.375432 2.163428 1.083321 44 H 2.739915 3.987990 4.920367 4.975487 4.040186 45 H 3.461002 4.488552 5.708032 6.129184 5.423440 46 H 3.319640 3.649066 4.727847 5.433580 5.217390 47 H 4.007876 4.724284 5.633888 5.957077 5.405070 48 H 2.671970 3.194762 3.927382 4.236568 3.850391 31 32 33 34 35 31 C 0.000000 32 H 6.466806 0.000000 33 H 3.108921 4.161388 0.000000 34 H 4.434595 5.023629 4.981192 0.000000 35 H 2.827908 7.126650 4.780182 3.483851 0.000000 36 H 7.860919 8.795590 8.574461 5.230543 5.211480 37 H 9.129070 8.393225 9.261700 5.632899 6.806447 38 H 11.022806 9.123318 10.880940 7.018010 8.931542 39 H 9.437719 7.382138 9.493402 5.012813 8.081812 40 H 7.130752 6.479290 7.590628 2.756786 5.632943 41 H 3.363415 5.279260 4.251951 3.182751 4.521279 42 H 3.383811 7.968571 4.847285 6.933355 6.052418 43 H 2.132496 7.986982 4.103276 6.554116 4.562709 44 H 2.800022 5.158785 2.677940 3.644738 2.561287 45 H 4.098953 4.602365 3.784035 2.559292 3.028783 46 H 4.242228 7.415055 6.259018 2.653800 3.060116 47 H 4.428845 8.596130 6.840320 3.881974 2.514162 48 H 3.069510 7.887967 5.750347 3.754787 2.473947 36 37 38 39 40 36 H 0.000000 37 H 2.316995 0.000000 38 H 4.708589 2.455973 0.000000 39 H 6.282691 4.951701 4.298197 0.000000 40 H 4.744372 4.292301 4.950951 2.470217 0.000000 41 H 8.221490 8.815236 10.099851 7.351941 5.456917 42 H 11.091022 12.233369 13.910180 11.583257 9.502999 43 H 9.723188 11.144963 13.113467 11.541361 9.239335 44 H 6.056310 7.087371 9.032847 8.286796 6.107763 45 H 4.864624 5.513161 7.318928 6.656069 4.598689 46 H 5.799011 6.885489 8.468986 6.399606 4.061913 47 H 5.351701 6.963005 8.869602 7.555433 5.164452 48 H 6.691909 8.110869 9.929654 8.105702 5.719917 41 42 43 44 45 41 H 0.000000 42 H 4.282629 0.000000 43 H 4.948298 2.524216 0.000000 44 H 4.478759 5.974595 4.513884 0.000000 45 H 4.571383 7.186945 6.069502 1.770133 0.000000 46 H 3.490849 6.387299 6.050753 4.763296 4.411552 47 H 4.893551 6.870189 5.983267 4.909127 4.829108 48 H 3.557949 5.131630 4.544971 4.417823 4.745005 46 47 48 46 H 0.000000 47 H 1.773202 0.000000 48 H 1.772480 1.768145 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): 0.2299100 0.0724517 0.0654879 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 3121.4513781704 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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 4.88D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2772 383. Error on total polarization charges = 0.02274 SCF Done: E(RCAM-B3LYP) = -1795.21461322 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 0.12271683D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1365 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2772 383. 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 8 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 -1.9030 1.0629 -1.4944 6.9846 0.7712 2 -0.0909 -0.1561 0.6592 0.4672 0.0561 3 0.1504 -0.6374 1.1460 1.7422 0.2229 4 -0.1227 -0.0305 -0.0115 0.0161 0.0021 5 0.1006 0.1263 -0.3717 0.1642 0.0232 6 0.0990 -0.0757 -0.2608 0.0835 0.0119 7 0.7725 -0.4823 0.2616 0.8978 0.1292 8 0.6867 -0.0631 -1.2167 1.9560 0.2858 9 0.0470 -0.1012 0.3911 0.1654 0.0245 10 -0.3995 -0.0470 0.3511 0.2851 0.0434 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3151 -0.1755 0.2470 0.1911 0.7692 2 0.0168 0.0282 -0.1185 0.0151 0.0559 3 -0.0276 0.1228 -0.2217 0.0650 0.2258 4 0.0249 0.0054 0.0032 0.0007 0.0023 5 -0.0213 -0.0272 0.0784 0.0073 0.0232 6 -0.0221 0.0135 0.0546 0.0036 0.0114 7 -0.1671 0.1048 -0.0565 0.0421 0.1300 8 -0.1506 0.0151 0.2683 0.0949 0.2886 9 -0.0103 0.0225 -0.0862 0.0080 0.0242 10 0.0911 0.0111 -0.0803 0.0149 0.0434 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.8328 5.0418 -3.7785 2 -2.0025 -0.1003 -0.3402 3 -4.9498 -1.2379 0.1260 4 -0.2995 -0.6923 -0.7971 5 0.8939 -0.0705 -0.4373 6 0.0915 -0.6821 0.2151 7 -2.6514 -3.2692 1.8195 8 2.8857 -3.4893 1.8756 9 -1.6001 -0.2821 0.1100 10 -0.8685 1.7274 -1.4215 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0494 -4.2539 8.3312 3.5478 5.6994 -0.0169 2 -0.0997 0.8462 -3.4440 0.2932 0.1207 -1.1743 3 -1.0325 3.6828 -3.7061 0.0369 -0.5007 -2.2119 4 -0.5048 -0.2595 -1.1011 0.9284 -0.2380 1.0744 5 -0.0941 -0.8230 2.2114 -0.4661 -0.1868 0.8303 6 -0.0344 0.3914 1.9948 -0.2538 -0.3216 0.7040 7 -0.7130 2.4519 -1.4716 -1.6249 -3.0973 1.0867 8 -0.0301 0.1730 8.6072 -1.7762 -2.0898 3.5210 9 -0.0825 0.5956 -0.9736 -0.3304 -0.0331 -1.5069 10 0.1614 0.6978 -2.5321 1.1067 1.2722 -1.1500 <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 1 124.6389 49.5545 -87.9641 28.7431 89.69 2 -1.2859 42.5557 -26.1747 5.0317 89.12 3 -233.3814 328.3475 -253.9827 -53.0055 91.90 4 -3.6727 25.0676 -71.6257 -16.7436 119.19 5 -123.7259 -57.7394 9.4367 -57.3429 126.99 6 -11.5196 13.2101 0.0688 0.5864 89.30 7 -47.4985 109.4949 -69.1477 -2.3838 90.13 8 8.8486 23.8266 18.2792 16.9848 89.40 9 21.3394 -9.6215 -9.7827 0.6451 89.76 10 46.9610 29.6896 91.3710 56.0072 79.31 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 7849.6276 -3789.7047 -3993.1513 22.2572 2 -128.7718 -11.0760 158.6115 6.2546 3 526.5979 -557.9439 -102.1424 -44.4962 4 -25.9833 -14.9240 -6.4556 -15.7876 5 -63.5854 6.2987 -114.9445 -57.4104 6 -6.4065 -36.5084 39.6741 -1.0803 7 1448.3676 -1114.9992 -336.6581 -1.0966 8 -1401.2455 -155.7945 1613.7987 18.9195 9 53.1450 -20.1840 -30.4217 0.8464 10 -245.3603 57.3799 352.9166 54.9787 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5997 -0.1865 -0.3691 1.1553 0.7702 2 -0.0015 -0.0044 -0.0781 0.0841 0.0560 3 -0.0042 -0.0783 -0.2541 0.3365 0.2244 4 -0.0031 -0.0002 -0.0000 0.0033 0.0022 5 -0.0021 -0.0034 -0.0291 0.0347 0.0232 6 -0.0022 -0.0010 -0.0142 0.0174 0.0116 7 -0.1291 -0.0505 -0.0148 0.1944 0.1296 8 -0.1034 -0.0010 -0.3265 0.4308 0.2872 9 -0.0005 -0.0023 -0.0337 0.0365 0.0243 10 -0.0364 -0.0005 -0.0282 0.0651 0.0434 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5066 eV 275.12 nm f=0.7712 =0.000 113 -> 114 0.68543 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04899825 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 4.9046 eV 252.79 nm f=0.0561 =0.000 109 -> 114 0.49324 113 -> 115 0.36488 113 -> 116 -0.17390 113 -> 117 0.12681 113 -> 118 -0.16803 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2224 eV 237.41 nm f=0.2229 =0.000 109 -> 114 -0.21924 110 -> 120 0.11364 112 -> 115 -0.13014 112 -> 116 -0.30851 113 -> 115 0.44089 113 -> 117 -0.13076 113 -> 118 0.20904 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2671 eV 235.39 nm f=0.0021 =0.000 109 -> 114 -0.13754 110 -> 120 -0.20576 112 -> 115 0.22285 112 -> 116 0.45296 113 -> 115 0.25881 113 -> 116 -0.12254 113 -> 118 0.15275 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7540 eV 215.48 nm f=0.0232 =0.000 103 -> 115 0.11939 107 -> 114 0.32939 107 -> 115 0.41784 107 -> 117 -0.11423 107 -> 118 0.20296 112 -> 114 0.10134 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8168 eV 213.15 nm f=0.0119 =0.000 113 -> 118 -0.26209 113 -> 119 -0.20487 113 -> 122 0.17283 113 -> 124 0.30294 113 -> 125 -0.22250 113 -> 126 -0.10246 113 -> 128 0.12922 113 -> 131 0.19255 113 -> 137 -0.11189 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8757 eV 211.01 nm f=0.1292 =0.000 104 -> 115 0.15790 106 -> 114 0.10051 108 -> 114 0.44252 109 -> 114 -0.19863 110 -> 114 0.13909 111 -> 114 0.18627 112 -> 114 -0.14718 113 -> 117 0.18224 113 -> 118 -0.17484 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9651 eV 207.85 nm f=0.2858 =0.000 107 -> 115 -0.10106 108 -> 114 -0.26918 109 -> 114 -0.30306 113 -> 115 0.10977 113 -> 116 -0.13962 113 -> 117 0.35907 113 -> 118 -0.21330 113 -> 119 0.14263 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0377 eV 205.35 nm f=0.0245 =0.000 110 -> 115 0.19707 110 -> 116 0.39211 112 -> 115 -0.10444 112 -> 120 0.39174 112 -> 121 -0.13810 112 -> 122 0.12241 112 -> 123 0.10445 112 -> 124 -0.10916 113 -> 116 0.10830 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2200 eV 199.33 nm f=0.0434 =0.000 113 -> 116 0.13474 113 -> 117 0.39249 113 -> 118 0.34213 113 -> 121 -0.19865 113 -> 128 0.10987 113 -> 131 0.16900 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97181 -24.78253 -24.77639 -19.20320 -14.48415 Alpha occ. eigenvalues -- -14.42116 -14.40919 -14.40217 -14.38966 -10.34813 Alpha occ. eigenvalues -- -10.34514 -10.34017 -10.33434 -10.32083 -10.30505 Alpha occ. eigenvalues -- -10.30488 -10.30156 -10.30127 -10.29988 -10.29089 Alpha occ. eigenvalues -- -10.28812 -10.28414 -10.28209 -10.27824 -10.27787 Alpha occ. eigenvalues -- -10.27300 -10.27109 -10.27005 -10.26816 -10.26756 Alpha occ. eigenvalues -- -10.24225 -8.06018 -6.02390 -6.02003 -6.01734 Alpha occ. eigenvalues -- -1.32811 -1.32362 -1.18020 -1.13138 -1.07656 Alpha occ. eigenvalues -- -1.01133 -1.00163 -0.97621 -0.97566 -0.94004 Alpha occ. eigenvalues -- -0.91904 -0.90309 -0.89364 -0.87014 -0.85791 Alpha occ. eigenvalues -- -0.85026 -0.83290 -0.82132 -0.76385 -0.74823 Alpha occ. eigenvalues -- -0.73250 -0.72338 -0.71490 -0.71439 -0.69381 Alpha occ. eigenvalues -- -0.68228 -0.67507 -0.64731 -0.64573 -0.63071 Alpha occ. eigenvalues -- -0.62459 -0.62135 -0.60666 -0.60081 -0.58428 Alpha occ. eigenvalues -- -0.57326 -0.56846 -0.56121 -0.55749 -0.55229 Alpha occ. eigenvalues -- -0.54259 -0.53868 -0.52947 -0.52657 -0.52335 Alpha occ. eigenvalues -- -0.51446 -0.51334 -0.51112 -0.50565 -0.50165 Alpha occ. eigenvalues -- -0.49583 -0.48621 -0.48212 -0.47861 -0.46983 Alpha occ. eigenvalues -- -0.46100 -0.45856 -0.45356 -0.44730 -0.44398 Alpha occ. eigenvalues -- -0.43922 -0.43650 -0.43158 -0.42523 -0.41711 Alpha occ. eigenvalues -- -0.41443 -0.41298 -0.37712 -0.36638 -0.36526 Alpha occ. eigenvalues -- -0.36231 -0.35840 -0.35365 -0.33729 -0.33362 Alpha occ. eigenvalues -- -0.33225 -0.31242 -0.29352 Alpha virt. eigenvalues -- -0.03666 -0.00310 0.00483 0.01127 0.01467 Alpha virt. eigenvalues -- 0.01881 0.02292 0.02304 0.02759 0.02916 Alpha virt. eigenvalues -- 0.02983 0.03673 0.03882 0.04522 0.04582 Alpha virt. eigenvalues -- 0.04719 0.04875 0.05167 0.05742 0.05973 Alpha virt. eigenvalues -- 0.06254 0.06452 0.06542 0.06848 0.07305 Alpha virt. eigenvalues -- 0.07493 0.07580 0.07814 0.08173 0.08722 Alpha virt. eigenvalues -- 0.08896 0.09145 0.09551 0.09925 0.10169 Alpha virt. eigenvalues -- 0.10324 0.10739 0.10872 0.11278 0.11674 Alpha virt. eigenvalues -- 0.11959 0.12192 0.12476 0.12573 0.12825 Alpha virt. eigenvalues -- 0.12949 0.13217 0.13312 0.13660 0.13982 Alpha virt. eigenvalues -- 0.14272 0.14440 0.14493 0.14583 0.14689 Alpha virt. eigenvalues -- 0.14900 0.15072 0.15216 0.15573 0.15647 Alpha virt. eigenvalues -- 0.15831 0.16075 0.16260 0.16700 0.16765 Alpha virt. eigenvalues -- 0.16976 0.17134 0.17266 0.17295 0.17674 Alpha virt. eigenvalues -- 0.18034 0.18282 0.18551 0.18645 0.18757 Alpha virt. eigenvalues -- 0.18965 0.19191 0.19533 0.19787 0.20083 Alpha virt. eigenvalues -- 0.20288 0.20440 0.20653 0.20967 0.20984 Alpha virt. eigenvalues -- 0.21203 0.21644 0.21742 0.22045 0.22293 Alpha virt. eigenvalues -- 0.22687 0.22775 0.23065 0.23339 0.23488 Alpha virt. eigenvalues -- 0.23613 0.23881 0.24144 0.24407 0.24719 Alpha virt. eigenvalues -- 0.24873 0.25017 0.25385 0.25811 0.26011 Alpha virt. eigenvalues -- 0.26180 0.26321 0.26418 0.26777 0.27016 Alpha virt. eigenvalues -- 0.27490 0.27583 0.27716 0.27834 0.28257 Alpha virt. eigenvalues -- 0.28347 0.28573 0.28852 0.29214 0.29360 Alpha virt. eigenvalues -- 0.29514 0.29608 0.29968 0.30102 0.30319 Alpha virt. eigenvalues -- 0.30447 0.30705 0.30783 0.30969 0.31229 Alpha virt. eigenvalues -- 0.31390 0.31805 0.31824 0.32050 0.32381 Alpha virt. eigenvalues -- 0.32595 0.32719 0.32976 0.33202 0.33501 Alpha virt. eigenvalues -- 0.33696 0.33895 0.34247 0.34580 0.34808 Alpha virt. eigenvalues -- 0.34939 0.35385 0.35802 0.35974 0.36055 Alpha virt. eigenvalues -- 0.36767 0.36975 0.36992 0.37167 0.37597 Alpha virt. eigenvalues -- 0.37669 0.37894 0.38208 0.38745 0.38917 Alpha virt. eigenvalues -- 0.39443 0.39558 0.39758 0.40224 0.40507 Alpha virt. eigenvalues -- 0.40720 0.41611 0.41705 0.42041 0.42217 Alpha virt. eigenvalues -- 0.42799 0.42969 0.43131 0.43885 0.44254 Alpha virt. eigenvalues -- 0.44413 0.44883 0.45133 0.45181 0.45489 Alpha virt. eigenvalues -- 0.45802 0.45938 0.46027 0.46784 0.47050 Alpha virt. eigenvalues -- 0.47236 0.47500 0.48431 0.48759 0.48947 Alpha virt. eigenvalues -- 0.49222 0.49552 0.49779 0.50254 0.50531 Alpha virt. eigenvalues -- 0.50717 0.51284 0.51345 0.51578 0.51913 Alpha virt. eigenvalues -- 0.52223 0.52350 0.52972 0.53236 0.53802 Alpha virt. eigenvalues -- 0.53845 0.54082 0.54369 0.54855 0.55420 Alpha virt. eigenvalues -- 0.55563 0.55904 0.56132 0.56487 0.56835 Alpha virt. eigenvalues -- 0.57564 0.58103 0.58385 0.58660 0.59015 Alpha virt. eigenvalues -- 0.59736 0.59794 0.60311 0.60675 0.60776 Alpha virt. eigenvalues -- 0.61091 0.61487 0.62414 0.62497 0.62673 Alpha virt. eigenvalues -- 0.63107 0.63780 0.64058 0.64205 0.64293 Alpha virt. eigenvalues -- 0.64669 0.65225 0.65265 0.65763 0.66240 Alpha virt. eigenvalues -- 0.66668 0.66759 0.67260 0.67758 0.67972 Alpha virt. eigenvalues -- 0.68292 0.68479 0.68860 0.69352 0.69538 Alpha virt. eigenvalues -- 0.69876 0.70398 0.70430 0.71053 0.71214 Alpha virt. eigenvalues -- 0.71694 0.72073 0.72166 0.72258 0.72642 Alpha virt. eigenvalues -- 0.73085 0.73247 0.73813 0.74141 0.74341 Alpha virt. eigenvalues -- 0.74717 0.75259 0.75467 0.75801 0.76530 Alpha virt. eigenvalues -- 0.76663 0.77326 0.77622 0.77918 0.78265 Alpha virt. eigenvalues -- 0.78492 0.78728 0.78859 0.79103 0.79524 Alpha virt. eigenvalues -- 0.79819 0.80076 0.80496 0.80740 0.80931 Alpha virt. eigenvalues -- 0.81191 0.81527 0.82226 0.82344 0.82559 Alpha virt. eigenvalues -- 0.82705 0.83249 0.83565 0.83964 0.84163 Alpha virt. eigenvalues -- 0.84257 0.84873 0.85359 0.85556 0.86260 Alpha virt. eigenvalues -- 0.86474 0.86805 0.87030 0.87097 0.87677 Alpha virt. eigenvalues -- 0.87955 0.88127 0.88573 0.88894 0.88976 Alpha virt. eigenvalues -- 0.89771 0.90016 0.90386 0.90725 0.91440 Alpha virt. eigenvalues -- 0.91793 0.92070 0.92240 0.92603 0.92900 Alpha virt. eigenvalues -- 0.93527 0.93710 0.93915 0.94142 0.94465 Alpha virt. eigenvalues -- 0.94593 0.94845 0.95012 0.95521 0.95987 Alpha virt. eigenvalues -- 0.96343 0.96589 0.97351 0.97635 0.97888 Alpha virt. eigenvalues -- 0.98166 0.98502 0.98630 0.99332 0.99479 Alpha virt. eigenvalues -- 0.99993 1.00137 1.00493 1.00916 1.01075 Alpha virt. eigenvalues -- 1.01765 1.02118 1.02754 1.02816 1.03085 Alpha virt. eigenvalues -- 1.03646 1.04049 1.04357 1.04785 1.05000 Alpha virt. eigenvalues -- 1.05298 1.05563 1.06004 1.06570 1.07198 Alpha virt. eigenvalues -- 1.07649 1.07763 1.08042 1.08638 1.08982 Alpha virt. eigenvalues -- 1.09388 1.10095 1.10557 1.10785 1.11180 Alpha virt. eigenvalues -- 1.11430 1.12480 1.12643 1.13209 1.13598 Alpha virt. eigenvalues -- 1.14195 1.14802 1.15318 1.15454 1.16189 Alpha virt. eigenvalues -- 1.16219 1.16728 1.17012 1.17322 1.17720 Alpha virt. eigenvalues -- 1.18457 1.19618 1.20721 1.20986 1.21713 Alpha virt. eigenvalues -- 1.22152 1.22417 1.22728 1.23385 1.23751 Alpha virt. eigenvalues -- 1.24173 1.24651 1.25375 1.25474 1.26011 Alpha virt. eigenvalues -- 1.26330 1.26814 1.27700 1.28096 1.28712 Alpha virt. eigenvalues -- 1.29321 1.29898 1.30346 1.30922 1.31240 Alpha virt. eigenvalues -- 1.31999 1.32428 1.32894 1.33425 1.33945 Alpha virt. eigenvalues -- 1.35063 1.35318 1.35685 1.36464 1.36876 Alpha virt. eigenvalues -- 1.37643 1.38270 1.38865 1.39674 1.39821 Alpha virt. eigenvalues -- 1.40486 1.40968 1.41421 1.42151 1.42639 Alpha virt. eigenvalues -- 1.42906 1.44333 1.44678 1.45127 1.45736 Alpha virt. eigenvalues -- 1.46248 1.47141 1.47419 1.47965 1.48191 Alpha virt. eigenvalues -- 1.48647 1.49534 1.49731 1.49886 1.50084 Alpha virt. eigenvalues -- 1.51079 1.51522 1.51646 1.52402 1.53314 Alpha virt. eigenvalues -- 1.53831 1.54227 1.55045 1.55289 1.56228 Alpha virt. eigenvalues -- 1.56371 1.57532 1.57735 1.58051 1.58872 Alpha virt. eigenvalues -- 1.59173 1.59451 1.60491 1.61891 1.62628 Alpha virt. eigenvalues -- 1.63182 1.63358 1.63851 1.64318 1.65416 Alpha virt. eigenvalues -- 1.66425 1.66848 1.67408 1.68220 1.69718 Alpha virt. eigenvalues -- 1.70510 1.71457 1.72965 1.73420 1.73785 Alpha virt. eigenvalues -- 1.74407 1.74993 1.75634 1.77102 1.77616 Alpha virt. eigenvalues -- 1.77974 1.78864 1.79271 1.79970 1.80422 Alpha virt. eigenvalues -- 1.82258 1.83181 1.83711 1.84000 1.85619 Alpha virt. eigenvalues -- 1.85851 1.86214 1.86391 1.87845 1.88526 Alpha virt. eigenvalues -- 1.90068 1.90729 1.91481 1.92705 1.93536 Alpha virt. eigenvalues -- 1.93568 1.94384 1.95063 1.95575 1.96754 Alpha virt. eigenvalues -- 1.96856 1.97528 1.99488 2.00797 2.01972 Alpha virt. eigenvalues -- 2.02869 2.03403 2.04488 2.05705 2.06109 Alpha virt. eigenvalues -- 2.06393 2.07635 2.08322 2.08895 2.10059 Alpha virt. eigenvalues -- 2.10633 2.11125 2.12276 2.12755 2.13219 Alpha virt. eigenvalues -- 2.14514 2.15117 2.16227 2.16585 2.17167 Alpha virt. eigenvalues -- 2.17847 2.19080 2.20827 2.21599 2.22402 Alpha virt. eigenvalues -- 2.22988 2.24386 2.24699 2.25636 2.26380 Alpha virt. eigenvalues -- 2.28130 2.29829 2.31266 2.32181 2.33506 Alpha virt. eigenvalues -- 2.34263 2.35616 2.36741 2.36921 2.37779 Alpha virt. eigenvalues -- 2.39304 2.40653 2.41821 2.42895 2.43455 Alpha virt. eigenvalues -- 2.44742 2.45428 2.46635 2.47799 2.48111 Alpha virt. eigenvalues -- 2.49179 2.51466 2.51860 2.52546 2.54014 Alpha virt. eigenvalues -- 2.54588 2.55707 2.56613 2.57665 2.59298 Alpha virt. eigenvalues -- 2.59881 2.60747 2.61087 2.62169 2.62362 Alpha virt. eigenvalues -- 2.63856 2.65247 2.67164 2.67808 2.68764 Alpha virt. eigenvalues -- 2.70265 2.71561 2.72567 2.73257 2.74290 Alpha virt. eigenvalues -- 2.75259 2.76962 2.78055 2.80861 2.82335 Alpha virt. eigenvalues -- 2.83403 2.84397 2.86291 2.88783 2.89021 Alpha virt. eigenvalues -- 2.90220 2.91798 2.94716 2.94896 2.95095 Alpha virt. eigenvalues -- 2.95399 2.95732 2.96776 2.97670 2.98278 Alpha virt. eigenvalues -- 2.99494 2.99867 3.00254 3.01358 3.01830 Alpha virt. eigenvalues -- 3.02701 3.02818 3.03469 3.04258 3.04565 Alpha virt. eigenvalues -- 3.07375 3.07587 3.09547 3.09723 3.10959 Alpha virt. eigenvalues -- 3.13501 3.14022 3.15450 3.16063 3.17161 Alpha virt. eigenvalues -- 3.17542 3.18681 3.19890 3.20186 3.20825 Alpha virt. eigenvalues -- 3.21713 3.22379 3.23607 3.24592 3.24929 Alpha virt. eigenvalues -- 3.25259 3.26277 3.27756 3.29319 3.30016 Alpha virt. eigenvalues -- 3.30924 3.32041 3.33387 3.33825 3.34768 Alpha virt. eigenvalues -- 3.35722 3.36089 3.36408 3.37708 3.37987 Alpha virt. eigenvalues -- 3.39368 3.39505 3.40304 3.41527 3.42200 Alpha virt. eigenvalues -- 3.42585 3.43089 3.43492 3.44661 3.46101 Alpha virt. eigenvalues -- 3.46300 3.46599 3.47178 3.47900 3.48104 Alpha virt. eigenvalues -- 3.48865 3.49216 3.49935 3.50620 3.51034 Alpha virt. eigenvalues -- 3.51323 3.52016 3.52458 3.53506 3.54182 Alpha virt. eigenvalues -- 3.54464 3.54709 3.55450 3.55865 3.56394 Alpha virt. eigenvalues -- 3.57153 3.58347 3.58857 3.59360 3.60268 Alpha virt. eigenvalues -- 3.60559 3.61614 3.62593 3.62984 3.63915 Alpha virt. eigenvalues -- 3.64428 3.64913 3.65793 3.65986 3.66381 Alpha virt. eigenvalues -- 3.67423 3.67621 3.67818 3.68637 3.68913 Alpha virt. eigenvalues -- 3.69957 3.70160 3.70896 3.71584 3.72193 Alpha virt. eigenvalues -- 3.72356 3.72728 3.73261 3.74073 3.74483 Alpha virt. eigenvalues -- 3.75279 3.75815 3.76318 3.76677 3.77514 Alpha virt. eigenvalues -- 3.78380 3.78617 3.78981 3.79291 3.80930 Alpha virt. eigenvalues -- 3.81097 3.82392 3.83450 3.83974 3.84778 Alpha virt. eigenvalues -- 3.84842 3.85516 3.85894 3.86742 3.87749 Alpha virt. eigenvalues -- 3.88716 3.90046 3.90732 3.90851 3.92102 Alpha virt. eigenvalues -- 3.92949 3.93877 3.94538 3.94864 3.95343 Alpha virt. eigenvalues -- 3.96210 3.96710 3.98076 3.99036 3.99464 Alpha virt. eigenvalues -- 4.00168 4.01712 4.04237 4.04640 4.04779 Alpha virt. eigenvalues -- 4.07130 4.08187 4.08313 4.09175 4.10702 Alpha virt. eigenvalues -- 4.11931 4.12628 4.13675 4.13817 4.14351 Alpha virt. eigenvalues -- 4.14887 4.15461 4.16379 4.17553 4.18895 Alpha virt. eigenvalues -- 4.19961 4.20402 4.22635 4.23673 4.23994 Alpha virt. eigenvalues -- 4.25655 4.27171 4.27357 4.28883 4.30482 Alpha virt. eigenvalues -- 4.32452 4.32885 4.36534 4.38885 4.40224 Alpha virt. eigenvalues -- 4.43875 4.47066 4.49183 4.51530 4.58199 Alpha virt. eigenvalues -- 4.58871 4.59698 4.61928 4.64279 4.66601 Alpha virt. eigenvalues -- 4.71290 4.75670 4.76623 4.82200 4.86900 Alpha virt. eigenvalues -- 4.88379 4.89389 4.89782 4.91754 4.93514 Alpha virt. eigenvalues -- 4.97152 5.03173 5.06253 5.08811 5.10999 Alpha virt. eigenvalues -- 5.12467 5.13417 5.15191 5.17133 5.18072 Alpha virt. eigenvalues -- 5.18944 5.20018 5.22019 5.24468 5.25889 Alpha virt. eigenvalues -- 5.28455 5.30390 5.33568 5.36460 5.37605 Alpha virt. eigenvalues -- 5.39264 5.42626 5.44349 5.48617 5.54385 Alpha virt. eigenvalues -- 5.60249 5.61376 5.67662 5.70925 5.76604 Alpha virt. eigenvalues -- 5.82900 5.87677 6.02890 6.04067 6.43211 Alpha virt. eigenvalues -- 6.51100 6.58151 6.69942 6.84894 6.91772 Alpha virt. eigenvalues -- 7.07616 7.20691 7.24853 7.36615 7.60026 Alpha virt. eigenvalues -- 8.24659 8.34165 8.34766 8.35574 8.37458 Alpha virt. eigenvalues -- 8.38654 8.43193 8.43916 8.44230 8.45908 Alpha virt. eigenvalues -- 8.48437 8.49509 8.50568 8.51487 8.51892 Alpha virt. eigenvalues -- 8.54924 8.57339 8.57601 8.58388 8.59428 Alpha virt. eigenvalues -- 8.60444 8.61122 8.61943 8.63429 8.63759 Alpha virt. eigenvalues -- 8.64984 8.66259 8.66977 8.68076 8.70443 Alpha virt. eigenvalues -- 8.74281 8.74986 8.75580 8.77457 8.77732 Alpha virt. eigenvalues -- 8.79026 8.79179 8.82049 8.83765 8.84639 Alpha virt. eigenvalues -- 8.84853 8.86408 8.87094 8.89436 8.91978 Alpha virt. eigenvalues -- 8.92393 8.94229 8.95919 8.98269 8.99026 Alpha virt. eigenvalues -- 9.02584 9.06046 9.15378 9.22621 9.27071 Alpha virt. eigenvalues -- 9.29024 9.32821 9.35867 9.58287 9.66150 Alpha virt. eigenvalues -- 9.83334 9.88211 17.42377 17.81586 17.93099 Alpha virt. eigenvalues -- 23.77308 23.79780 23.93119 23.98194 24.05546 Alpha virt. eigenvalues -- 24.08254 24.09610 24.09788 24.11189 24.13180 Alpha virt. eigenvalues -- 24.14287 24.14894 24.16537 24.17666 24.21477 Alpha virt. eigenvalues -- 24.23573 24.25008 24.26431 24.27658 24.31645 Alpha virt. eigenvalues -- 24.32884 24.36773 35.67072 35.68481 35.79311 Alpha virt. eigenvalues -- 35.81394 35.93702 50.23393 66.90884 66.95241 Alpha virt. eigenvalues -- 189.40082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.152715 -0.006242 0.000007 0.017725 -0.010736 -0.004773 2 F -0.006242 9.295969 0.000173 -0.004050 -0.000931 -0.002047 3 F 0.000007 0.000173 9.362863 0.003032 0.000674 0.000093 4 O 0.017725 -0.004050 0.003032 8.454092 0.041613 -0.039087 5 N -0.010736 -0.000931 0.000674 0.041613 6.703641 -0.239540 6 N -0.004773 -0.002047 0.000093 -0.039087 -0.239540 7.515611 7 N 0.000286 -0.000127 0.000853 -0.005099 0.013916 -0.020512 8 N -0.191916 -0.000068 -0.000024 0.027553 -0.006354 0.004800 9 N 0.000035 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004134 -0.002387 0.000964 0.015182 -0.013884 0.287425 11 C -0.008465 -0.008228 -0.010585 -0.022284 0.356772 -0.146289 12 C 0.149363 -0.073345 -0.000415 -0.030646 -0.292351 -0.100385 13 C 0.081163 -0.125693 -0.035251 0.146242 -0.137134 -0.000726 14 C 0.122152 -0.028314 0.003355 -0.077223 0.011779 -0.034686 15 C -0.086555 -0.030220 -0.003807 0.105137 -0.005452 -0.001638 16 C -0.979810 0.026490 0.000071 -0.006361 0.014988 0.000767 17 C -2.676513 -0.002296 -0.000004 -0.055139 0.006659 0.022495 18 C 2.267090 0.005675 0.000015 -0.016460 0.001150 -0.020631 19 C -0.012371 -0.000000 -0.000000 -0.000178 -0.000183 0.000283 20 C 0.261062 -0.000051 -0.000002 0.009325 0.000899 -0.000180 21 C -0.193574 -0.000017 -0.000000 0.000595 0.000278 0.002142 22 C -0.029445 -0.000002 -0.000000 0.002348 -0.000218 0.000554 23 C -0.024708 -0.000001 0.000000 0.001226 -0.000711 0.000714 24 C -0.046517 -0.000004 0.000002 -0.005227 0.000752 -0.000877 25 C 0.281459 0.000081 -0.000001 0.022923 -0.001898 -0.008582 26 C -0.029149 0.005471 -0.061239 -0.078476 0.017989 0.107064 27 C 0.036556 0.032026 -0.021728 -0.052221 0.133082 0.033505 28 C 0.017590 -0.000772 0.248073 0.064749 0.036810 -0.012146 29 C -0.004892 0.084059 -0.162966 0.026573 0.026493 0.010159 30 C -0.025375 0.037434 0.027903 -0.011562 0.030943 -0.012907 31 C -0.089809 0.126499 0.020022 -0.048580 0.089035 -0.004888 32 H 0.000302 -0.000064 -0.000019 0.001036 0.012106 -0.036014 33 H -0.000358 0.003702 -0.001013 -0.001538 -0.051800 0.004398 34 H 0.004456 -0.002244 0.000668 0.072281 -0.075040 0.108053 35 H -0.143907 0.019997 0.000170 -0.012251 -0.002830 -0.007434 36 H -0.186575 -0.000044 -0.000000 -0.000040 -0.000567 0.000573 37 H 0.011308 0.000004 0.000000 -0.000214 0.000171 -0.000216 38 H 0.000196 -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 0.005285 0.000050 -0.000012 0.000909 0.003686 -0.008573 41 H -0.000589 -0.001433 -0.021163 -0.004801 0.010183 -0.013491 42 H 0.000013 -0.001378 -0.012004 -0.000395 -0.000003 -0.000152 43 H 0.000842 -0.021947 -0.001596 0.000148 -0.001460 0.000158 44 H 0.000859 0.001215 -0.000098 0.006579 0.022574 -0.020743 45 H -0.060781 -0.003273 0.000032 -0.006610 -0.097508 0.045728 46 H -0.005106 -0.001203 0.000762 -0.019527 -0.002360 0.001677 47 H 0.007752 0.000339 -0.000209 -0.000638 -0.000488 0.000338 48 H 0.005165 0.003101 -0.001179 0.005029 0.001542 -0.001541 7 8 9 10 11 12 1 S 0.000286 -0.191916 0.000035 0.004134 -0.008465 0.149363 2 F -0.000127 -0.000068 0.000000 -0.002387 -0.008228 -0.073345 3 F 0.000853 -0.000024 0.000000 0.000964 -0.010585 -0.000415 4 O -0.005099 0.027553 0.000000 0.015182 -0.022284 -0.030646 5 N 0.013916 -0.006354 0.000000 -0.013884 0.356772 -0.292351 6 N -0.020512 0.004800 -0.000000 0.287425 -0.146289 -0.100385 7 N 7.011521 -0.000209 0.000000 0.287770 0.136423 0.060828 8 N -0.000209 7.073651 0.000014 0.001626 0.003267 0.155353 9 N 0.000000 0.000014 6.930171 -0.000000 0.000000 -0.000001 10 C 0.287770 0.001626 -0.000000 4.971394 -0.212649 -0.035525 11 C 0.136423 0.003267 0.000000 -0.212649 5.967469 -0.870990 12 C 0.060828 0.155353 -0.000001 -0.035525 -0.870990 11.244590 13 C 0.009240 -0.007228 -0.000007 -0.016295 0.161376 -1.641146 14 C 0.009845 -0.236253 0.000015 -0.020823 -0.044938 0.549093 15 C 0.001250 0.090854 -0.000000 0.003028 -0.022163 -0.107654 16 C 0.004050 0.496516 -0.000103 -0.012809 0.013611 0.096695 17 C -0.000537 0.119950 -0.000051 -0.003586 0.010837 -0.083136 18 C 0.001057 -0.231660 -0.002750 0.002071 -0.018344 -0.115301 19 C -0.000003 -0.000030 0.001087 -0.000142 0.000074 0.000658 20 C 0.000074 -0.191315 0.017971 -0.000649 0.000090 -0.001372 21 C -0.000072 -0.069990 0.001294 -0.000522 0.000722 -0.007297 22 C -0.000010 -0.025692 -0.040151 -0.000116 0.000244 0.002983 23 C 0.000000 0.015061 0.408019 -0.000066 -0.000029 0.004687 24 C -0.000023 0.047414 -0.027834 -0.000378 0.000947 0.001014 25 C 0.000002 0.081091 0.004384 0.002453 -0.001406 0.043542 26 C -0.015144 0.035945 -0.000001 0.034288 0.165492 -1.369276 27 C -0.012342 -0.014924 0.000000 0.028949 0.004592 -1.009487 28 C 0.015862 0.000116 0.000000 0.014690 -0.122499 0.286435 29 C -0.007815 0.000966 -0.000000 0.001111 0.060317 -0.213675 30 C 0.002107 -0.006944 0.000000 -0.001604 -0.006301 -0.421949 31 C -0.006356 -0.003359 -0.000000 -0.002231 0.012842 -0.681620 32 H -0.025014 0.000095 0.000000 0.411532 -0.025735 0.036740 33 H -0.005212 0.000024 0.000000 -0.019817 0.354174 0.117583 34 H 0.000086 -0.014913 -0.000014 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0.000339 0.003101 3 F -0.001596 -0.000098 0.000032 0.000762 -0.000209 -0.001179 4 O 0.000148 0.006579 -0.006610 -0.019527 -0.000638 0.005029 5 N -0.001460 0.022574 -0.097508 -0.002360 -0.000488 0.001542 6 N 0.000158 -0.020743 0.045728 0.001677 0.000338 -0.001541 7 N 0.000124 -0.005706 0.004262 -0.000080 0.000070 0.000161 8 N -0.000081 0.014249 -0.036184 -0.009810 0.007093 0.004463 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000153 0.004983 -0.028695 -0.001442 0.000341 0.000916 11 C 0.000811 0.044180 0.015040 0.004695 -0.001281 -0.006461 12 C 0.004640 0.382196 0.243500 -0.004558 -0.024026 0.009273 13 C 0.008518 -0.112758 -0.034818 -0.006269 -0.011877 0.009564 14 C -0.002738 0.022498 0.049929 0.032088 -0.068612 -0.115501 15 C 0.004207 0.005272 -0.071068 0.289920 0.515908 0.477150 16 C -0.003011 -0.014252 0.169017 0.024182 0.004362 -0.060433 17 C 0.000030 -0.012137 0.059408 -0.007849 0.011948 -0.009595 18 C -0.000598 0.010419 -0.087343 -0.013976 -0.033209 0.001507 19 C 0.000000 0.000052 0.001383 0.000134 -0.000048 -0.000009 20 C -0.000010 -0.000385 0.002046 -0.002625 -0.002823 0.002074 21 C -0.000011 -0.000483 -0.000400 0.002109 -0.002556 -0.000003 22 C -0.000000 -0.000093 -0.001290 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 0.005559 0.000452 0.001561 -0.001126 25 C 0.000016 0.001306 -0.010839 0.007301 0.001688 -0.001555 26 C -0.004262 0.008141 -0.043985 0.030243 0.012860 0.015233 27 C 0.008319 -0.005131 0.012102 0.014752 -0.007006 0.026555 28 C -0.013138 -0.003121 0.003259 -0.005951 -0.007527 -0.002939 29 C -0.089414 0.009471 -0.001263 -0.001947 0.001516 0.008939 30 C 0.391787 0.026813 -0.005432 0.002432 0.002377 0.007034 31 C -0.012206 0.013964 -0.022511 -0.004910 0.008872 0.042362 32 H -0.000034 0.001502 -0.004205 -0.000119 0.000018 0.000031 33 H -0.000190 -0.023125 0.017351 0.000176 -0.000223 -0.000465 34 H 0.000156 -0.011601 0.032793 0.009792 0.001437 -0.005628 35 H -0.006234 -0.025455 0.021829 0.009455 -0.035787 -0.023350 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 0.000940 -0.005007 -0.007100 0.001999 0.001008 41 H 0.001354 0.001215 -0.005405 -0.002277 0.000095 -0.000195 42 H 0.004543 -0.000078 -0.000238 -0.000162 0.000074 -0.000409 43 H 0.657428 -0.002520 0.000703 0.000293 0.000200 -0.001254 44 H -0.002520 0.707191 -0.108303 -0.002716 0.001044 0.003370 45 H 0.000703 -0.108303 0.794613 0.009233 -0.005168 -0.006125 46 H 0.000293 -0.002716 0.009233 0.644774 -0.024720 -0.035252 47 H 0.000200 0.001044 -0.005168 -0.024720 0.584064 -0.003331 48 H -0.001254 0.003370 -0.006125 -0.035252 -0.003331 0.604847 Mulliken charges: 1 1 S -0.609212 2 F -0.325906 3 F -0.336415 4 O -0.525475 5 N 0.403788 6 N -0.408891 7 N -0.456356 8 N -0.155369 9 N -0.290558 10 C 0.303499 11 C 0.237261 12 C -0.325208 13 C -0.235481 14 C -0.109449 15 C -0.351994 16 C 1.028490 17 C 0.605745 18 C -0.259329 19 C -0.670331 20 C 0.565925 21 C -0.114963 22 C -0.225033 23 C 0.882651 24 C -0.370121 25 C -0.003141 26 C 0.300341 27 C -0.191765 28 C 0.017228 29 C 0.070405 30 C -0.218200 31 C 0.288234 32 H 0.026569 33 H 0.048189 34 H 0.503126 35 H 0.100618 36 H 0.036337 37 H 0.027123 38 H 0.070943 39 H 0.083972 40 H -0.014039 41 H 0.046301 42 H 0.074336 43 H 0.076576 44 H 0.058953 45 H 0.155790 46 H 0.074349 47 H 0.063001 48 H 0.047486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.609212 2 F -0.325906 3 F -0.336415 4 O -0.022349 5 N 0.403788 6 N -0.408891 7 N -0.456356 8 N -0.155369 9 N -0.290558 10 C 0.330068 11 C 0.285450 12 C -0.110465 13 C -0.235481 14 C -0.008831 15 C -0.167158 16 C 1.028490 17 C 0.642082 18 C -0.259329 19 C -0.670331 20 C 0.565925 21 C -0.087840 22 C -0.154091 23 C 0.882651 24 C -0.286149 25 C -0.017181 26 C 0.300341 27 C -0.145464 28 C 0.017228 29 C 0.144741 30 C -0.141623 31 C 0.288234 Electronic spatial extent (au): = 99916.9182 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3780 Y= 0.8626 Z= -3.1692 Tot= 12.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.4740 YY= -196.7866 ZZ= -239.2806 XY= -100.7906 XZ= -92.2422 YZ= -5.3198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7064 YY= 17.3938 ZZ= -25.1002 XY= -100.7906 XZ= -92.2422 YZ= -5.3198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -319.0651 YYY= -5166.8527 ZZZ= -4019.9668 XYY= -1039.3154 XXY= -1721.8388 XXZ= -1242.6325 XZZ= -1031.2033 YZZ= -1583.5331 YYZ= -1207.3043 XYZ= -574.4792 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4235.3451 YYYY= -95146.6392 ZZZZ= -60766.4479 XXXY= -2343.2965 XXXZ= -2969.0433 YYYX= -12141.7600 YYYZ= -27516.1942 ZZZX= -12844.8145 ZZZY= -24439.4769 XXYY= -16574.0917 XXZZ= -11222.0313 YYZZ= -21964.1529 XXYZ= -8625.8659 YYXZ= -5081.8967 ZZXY= -5575.8908 N-N= 3.121451378170D+03 E-N=-1.045105655605D+04 KE= 1.790000539609D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\13-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1\S,0,-2.978089,7.926406,6.673666\F,0,-1.989177,10.819269,2.8 21702\F,0,2.367802,9.375953,-0.054693\O,0,1.084456,8.418361,4.470074\N ,0,1.125843,11.197546,5.08922\N,0,2.143386,10.91851,5.935388\N,0,2.702 017,12.62322,4.566707\N,0,-0.492368,7.381519,6.489991\N,0,3.769348,4.2 54718,11.99007\C,0,3.060333,11.796695,5.583402\C,0,1.480092,12.21318,4 .284137\C,0,-0.101799,10.427945,5.115955\C,0,-0.055071,9.191348,4.1797 59\C,0,-1.351211,8.339298,4.373916\C,0,-1.36903,7.117982,3.443991\C,0, -1.478381,7.879586,5.803376\C,0,-2.193873,7.228626,8.034166\C,0,-0.874 556,7.012703,7.765493\C,0,2.985408,4.722506,11.278593\C,0,0.121001,6.4 29781,8.68226\C,0,-0.114496,6.371289,10.060172\C,0,0.818195,5.809985,1 0.914143\C,0,2.013889,5.301832,10.397232\C,0,2.264426,5.361879,9.02375 6\C,0,1.322481,5.922359,8.17797\C,0,0.069886,9.649341,2.730047\C,0,1.1 7905,9.294853,1.966305\C,0,1.283536,9.734259,0.658464\C,0,0.320777,10. 524765,0.05794\C,0,-0.791018,10.885655,0.808403\C,0,-0.892829,10.44573 7,2.114727\H,0,4.018932,11.848078,6.080533\H,0,0.824936,12.618513,3.52 6718\H,0,0.91262,7.973309,5.323011\H,0,-2.207692,8.974847,4.140728\H,0 ,-2.744144,7.002819,8.934771\H,0,-1.027599,6.782025,10.475287\H,0,0.62 8842,5.770749,11.980388\H,0,3.191708,4.967714,8.624594\H,0,1.511251,5. 963545,7.112524\H,0,1.954035,8.677377,2.399033\H,0,0.441159,10.847264, -0.969009\H,0,-1.57946,11.502631,0.394537\H,0,-0.929748,11.081029,4.84 1477\H,0,-0.23993,10.104677,6.146949\H,0,-0.486936,6.499186,3.616887\H ,0,-2.260043,6.514192,3.627456\H,0,-1.377319,7.427946,2.397745\\Versio n=ES64L-G16RevA.03\HF=-1795.2146132\RMSD=3.074e-09\PG=C01 [X(C22H17F2N 5O1S1)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 1 days 9 hours 15 minutes 14.5 seconds. Elapsed time: 0 days 8 hours 19 minutes 28.3 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 11:11:13 2024.