Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_diMethylformamide_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62435.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= 62437. 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 27-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/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=-13/1,2,3,8; 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 -2.96449 7.97663 6.69542 F -1.99469 10.81516 2.8002 F 2.38708 9.36004 -0.03599 O 1.08103 8.42638 4.47969 N 1.1118 11.20413 5.09049 N 2.12254 10.93164 5.94063 N 2.6911 12.62326 4.55274 N -0.48973 7.38086 6.49046 N 3.76554 4.21235 11.97036 C 3.04268 11.80743 5.57879 C 1.46779 12.20966 4.272 C -0.11035 10.43393 5.11622 C -0.05525 9.19368 4.18428 C -1.3529 8.34286 4.37906 C -1.36616 7.11896 3.45617 C -1.47604 7.89421 5.8085 C -2.18396 7.27736 8.05053 C -0.8647 7.03179 7.76919 C 2.98043 4.69242 11.26008 C 0.12287 6.43717 8.67938 C -0.11538 6.36028 10.05925 C 0.81547 5.78663 10.90869 C 2.01517 5.28212 10.38727 C 2.26869 5.36014 9.01157 C 1.32805 5.93315 8.17087 C 0.06902 9.64663 2.7349 C 1.18542 9.28938 1.97835 C 1.29999 9.71985 0.66584 C 0.33621 10.50567 0.05444 C -0.78228 10.86904 0.79688 C -0.89495 10.4386 2.10847 H 4.00011 11.86239 6.07961 H 0.81306 12.60618 3.50845 H 0.89791 7.97976 5.32948 H -2.21151 8.97734 4.14249 H -2.73396 7.07001 8.95733 H -1.02927 6.76696 10.47962 H 0.62375 5.73412 11.97493 H 3.19707 4.9695 8.60882 H 1.5189 5.98725 7.10493 H 1.95833 8.67535 2.42348 H 0.45979 10.82337 -0.97472 H -1.56905 11.48193 0.37109 H -0.94155 11.08441 4.83925 H -0.25131 10.10964 6.14874 H -0.48529 6.49888 3.63816 H -2.26064 6.5172 3.63576 H -1.36568 7.42731 2.40783 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964489 7.976630 6.695423 2 9 0 -1.994689 10.815158 2.800201 3 9 0 2.387075 9.360044 -0.035989 4 8 0 1.081034 8.426379 4.479690 5 7 0 1.111801 11.204133 5.090489 6 7 0 2.122536 10.931643 5.940626 7 7 0 2.691101 12.623260 4.552739 8 7 0 -0.489727 7.380864 6.490459 9 7 0 3.765536 4.212352 11.970362 10 6 0 3.042676 11.807426 5.578793 11 6 0 1.467793 12.209656 4.271996 12 6 0 -0.110349 10.433934 5.116217 13 6 0 -0.055248 9.193683 4.184282 14 6 0 -1.352903 8.342864 4.379060 15 6 0 -1.366160 7.118963 3.456169 16 6 0 -1.476038 7.894209 5.808496 17 6 0 -2.183964 7.277356 8.050533 18 6 0 -0.864696 7.031785 7.769193 19 6 0 2.980425 4.692418 11.260084 20 6 0 0.122872 6.437169 8.679380 21 6 0 -0.115383 6.360279 10.059254 22 6 0 0.815467 5.786632 10.908686 23 6 0 2.015173 5.282115 10.387268 24 6 0 2.268685 5.360138 9.011574 25 6 0 1.328049 5.933148 8.170866 26 6 0 0.069022 9.646631 2.734899 27 6 0 1.185423 9.289385 1.978350 28 6 0 1.299989 9.719850 0.665842 29 6 0 0.336209 10.505670 0.054437 30 6 0 -0.782281 10.869043 0.796883 31 6 0 -0.894950 10.438597 2.108466 32 1 0 4.000107 11.862391 6.079607 33 1 0 0.813055 12.606183 3.508454 34 1 0 0.897912 7.979764 5.329480 35 1 0 -2.211506 8.977338 4.142493 36 1 0 -2.733959 7.070006 8.957329 37 1 0 -1.029269 6.766958 10.479615 38 1 0 0.623748 5.734119 11.974932 39 1 0 3.197066 4.969499 8.608824 40 1 0 1.518899 5.987251 7.104934 41 1 0 1.958327 8.675354 2.423475 42 1 0 0.459789 10.823367 -0.974723 43 1 0 -1.569053 11.481934 0.371090 44 1 0 -0.941551 11.084405 4.839246 45 1 0 -0.251308 10.109638 6.148737 46 1 0 -0.485287 6.498879 3.638159 47 1 0 -2.260635 6.517198 3.635756 48 1 0 -1.365683 7.427311 2.407829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916351 0.000000 3 F 8.710050 5.418596 0.000000 4 O 4.634437 4.241111 4.792581 0.000000 5 N 5.441390 3.879046 5.595334 2.844282 0.000000 6 N 5.931243 5.179515 6.185453 3.081462 1.348543 7 N 7.626792 5.319516 5.638921 4.495716 2.190271 8 N 2.553702 5.260921 7.401869 2.757460 4.375179 9 N 9.342805 12.683418 13.135880 9.004151 10.161691 10 C 7.211650 5.837826 6.159973 4.060486 2.081029 11 C 6.590647 4.012429 5.246342 3.808662 1.344521 12 C 4.083914 3.009983 5.825426 2.419677 1.444825 13 C 4.031219 2.882064 4.878863 1.402554 2.495020 14 C 2.845501 3.002819 5.874925 2.437448 3.842884 15 C 3.712548 3.806205 5.595032 2.957311 5.049743 16 C 1.734624 4.225018 7.157536 2.930452 4.262399 17 C 1.713046 6.333866 9.519655 4.973066 5.919755 18 C 2.540639 6.346785 8.770158 4.068364 5.337648 19 C 8.183164 11.567598 12.236832 7.970188 9.162865 20 C 3.979676 7.629915 9.467179 4.744726 6.048311 21 C 4.695248 8.721903 10.824732 6.068914 7.046810 22 C 6.069246 9.946385 11.620032 6.954910 7.955410 23 C 6.759228 10.210639 11.198755 6.757107 7.996390 24 C 6.292591 9.301331 9.893011 5.599136 7.132010 25 C 4.977814 7.982396 8.956429 4.461165 6.108909 26 C 5.260879 2.372472 3.623993 2.357431 3.010316 27 C 6.418401 3.621676 2.346598 2.648090 3.654735 28 C 7.588177 4.075548 1.343050 4.033168 4.670761 29 C 7.835391 3.614981 2.350891 4.945814 5.143074 30 C 6.922489 2.342247 3.607710 4.796000 4.704773 31 C 5.602182 1.352672 4.066159 3.684595 3.674991 32 H 7.998998 6.912943 6.801774 4.784026 3.123135 33 H 6.771955 3.404823 5.057473 4.299520 2.134907 34 H 4.096822 4.775338 5.736814 0.977313 3.240281 35 H 2.843563 2.286119 6.225201 3.355306 4.111166 36 H 2.447719 7.244509 10.599483 6.036818 6.843488 37 H 4.419105 8.734607 11.356647 6.573139 7.301738 38 H 6.765908 10.809665 12.669604 7.977219 8.806521 39 H 7.118195 9.739926 9.729633 5.785962 7.456385 40 H 4.922001 7.361027 7.944951 3.610121 5.607100 41 H 6.555293 4.510767 2.588743 2.249367 3.771511 42 H 8.869089 4.502730 2.595567 5.990168 6.112029 43 H 7.364210 2.554670 4.507669 5.765412 5.434784 44 H 4.146798 2.310692 6.149885 3.359350 2.072127 45 H 3.494272 3.840551 6.765633 2.719230 2.043496 46 H 4.204409 4.648734 5.471389 2.622364 5.176811 47 H 3.462212 4.386495 6.569984 3.940044 5.954572 48 H 4.608839 3.468013 4.877591 3.358150 5.253473 6 7 8 9 10 6 N 0.000000 7 N 2.260766 0.000000 8 N 4.442327 6.430796 0.000000 9 N 9.176385 11.265830 7.627324 0.000000 10 C 1.320824 1.357194 5.736154 9.952880 0.000000 11 C 2.201439 1.321502 5.663099 11.335843 2.085609 12 C 2.431695 3.599830 3.369526 10.035431 3.470162 13 C 3.293629 4.409103 2.965390 10.001754 4.286426 14 C 4.606402 5.891173 2.475585 10.044273 5.723955 15 C 5.734113 6.925397 3.169171 10.357325 6.776803 16 C 4.710966 6.426966 1.304380 8.888125 5.982040 17 C 6.029217 8.036138 2.305425 7.756021 7.344985 18 C 5.241765 7.365722 1.377541 6.858431 6.547683 19 C 8.243818 10.390883 6.482208 1.162479 9.105179 20 C 5.630251 7.867191 2.461141 5.389747 6.854090 21 C 6.547423 8.799034 3.730687 4.829851 7.727825 22 C 7.270570 9.521321 4.875022 3.508336 8.343751 23 C 7.190363 9.401650 5.085705 2.591206 8.170488 24 C 6.363470 8.533029 4.248316 3.508903 7.345105 25 C 5.530835 7.726989 2.867745 4.831009 6.645745 26 C 4.018067 4.363503 4.421553 11.335316 4.647514 27 C 4.390310 4.473172 5.177616 11.501024 4.770022 28 C 5.474338 5.047073 6.526875 12.814196 5.615338 29 C 6.166007 5.501311 7.202011 13.905229 6.287928 30 C 5.907620 5.408153 6.683546 13.778273 6.194959 31 C 4.902425 4.858702 5.358712 12.559588 5.424183 32 H 2.100210 2.150289 6.357003 9.658111 1.081901 33 H 3.230214 2.148925 6.155774 12.279146 3.145716 34 H 3.253735 5.037947 1.905806 8.155855 4.394675 35 H 5.082963 6.123447 3.320572 10.941008 6.138305 36 H 6.899151 8.925823 3.349426 7.712846 8.199217 37 H 6.919602 9.124981 4.072021 5.633693 8.124353 38 H 8.103917 10.335529 5.833613 3.490935 9.145866 39 H 6.619747 8.676859 4.888210 3.492330 7.480787 40 H 5.115369 7.205857 2.520777 5.645355 6.206886 41 H 4.181884 4.544963 4.920267 10.692401 4.576212 42 H 7.113262 6.226653 8.275346 14.906667 7.112542 43 H 6.704505 6.077641 7.445159 14.691759 6.963775 44 H 3.259602 3.955543 4.080057 10.965154 4.116279 45 H 2.520742 4.186081 2.760403 9.208927 3.749353 46 H 5.634846 6.959450 2.985554 9.629294 6.662826 47 H 6.634149 7.914830 3.468626 10.540053 7.738670 48 H 6.076896 6.932245 4.175802 11.318454 6.976679 11 12 13 14 15 11 C 0.000000 12 C 2.521196 0.000000 13 C 3.379858 1.552341 0.000000 14 C 4.787470 2.541636 1.563886 0.000000 15 C 5.883198 3.914314 2.559903 1.532918 0.000000 16 C 5.445186 2.965562 2.518997 1.503243 2.479218 17 C 7.206959 4.782685 4.811615 3.912248 4.669269 18 C 6.669426 4.379719 4.263871 3.667462 4.342953 19 C 10.374502 8.959073 8.918726 8.913584 9.256458 20 C 7.386166 5.359539 5.275984 4.929740 5.473938 21 C 8.379380 6.405334 6.522813 6.142207 6.763193 22 C 9.258856 7.483799 7.588396 7.339766 7.878744 23 C 9.256727 7.670923 7.619977 7.537286 7.927645 24 C 8.367851 6.824736 6.587828 6.593386 6.867903 25 C 7.390214 5.626450 5.332678 5.231828 5.558173 26 C 3.299746 2.514497 1.523587 2.534747 2.994843 27 C 3.724047 3.582628 2.532698 3.619725 3.661319 28 C 4.385389 4.722797 3.806959 4.766751 4.653911 29 C 4.687414 5.081946 4.350881 5.121835 5.093096 30 C 4.351607 4.392887 3.848361 4.420315 4.634201 31 C 3.660610 3.108406 2.562015 3.123686 3.613629 32 H 3.130601 4.456956 5.211541 6.628246 7.627539 33 H 1.081162 2.855914 3.585506 4.860578 5.904345 34 H 4.397161 2.661770 1.921872 2.470083 3.062074 35 H 4.899173 2.735813 2.167487 1.093490 2.153882 36 H 8.125458 5.740512 5.870901 4.948538 5.668865 37 H 8.625127 6.561796 6.816812 6.309120 7.040326 38 H 10.098525 8.346804 8.551248 8.271032 8.857023 39 H 8.615006 7.279928 6.928048 7.069138 7.210623 40 H 6.837139 5.136383 4.614039 4.607228 4.787256 41 H 4.018575 3.823988 2.724627 3.859936 3.813269 42 H 5.519595 6.129948 5.434746 6.172661 6.057186 43 H 4.996907 5.073692 4.697673 5.095518 5.347373 44 H 2.718989 1.091202 2.188456 2.810165 4.221128 45 H 3.299627 1.091391 2.176349 2.732537 4.175758 46 H 6.068710 4.220177 2.783011 2.168403 1.092503 47 H 6.834475 4.707050 3.511151 2.170146 1.092913 48 H 5.862979 4.236863 2.827206 2.173512 1.092747 16 17 18 19 20 16 C 0.000000 17 C 2.430719 0.000000 18 C 2.227520 1.371104 0.000000 19 C 7.735072 6.607120 5.695956 0.000000 20 C 3.594642 2.534335 1.468775 4.227268 0.000000 21 C 4.719456 3.025726 2.501354 3.715882 1.402401 22 C 5.975351 4.403167 3.772237 2.451087 2.423364 23 C 6.322716 5.203275 4.267236 1.428727 2.798541 24 C 5.541135 4.942207 3.762445 2.451167 2.423811 25 C 4.158059 3.762394 2.485252 3.716588 1.401811 26 C 3.860724 6.240623 5.749206 10.281015 6.755768 27 C 4.868255 7.229968 6.544739 10.512123 7.359888 28 C 6.122596 8.522756 7.897414 11.846388 8.739473 29 C 6.573672 8.983921 8.545613 12.897763 9.538755 30 C 5.869174 8.214644 7.958923 12.719561 9.088155 31 C 4.527891 6.852967 6.606899 11.479948 7.760432 32 H 6.768171 7.946687 7.060861 8.904247 7.157151 33 H 5.721262 7.616364 7.214060 11.287734 8.079082 34 H 2.423307 4.170787 3.155575 7.093347 3.768570 35 H 2.118879 4.261863 4.330361 9.796774 5.699572 36 H 3.489531 1.080633 2.215236 6.603771 2.939255 37 H 4.825935 2.737566 2.728297 4.581538 2.162646 38 H 6.862946 5.066136 4.646250 2.673962 3.406731 39 H 6.183338 5.881613 4.632053 2.674488 3.407301 40 H 3.779800 4.033574 2.685855 4.591070 2.151789 41 H 4.885020 7.125781 6.264781 9.746493 6.893092 42 H 7.638027 10.050814 9.622184 13.915195 10.609145 43 H 6.515045 8.776698 8.662094 13.614899 9.866101 44 H 3.376755 5.133184 5.001422 9.872515 6.121799 45 H 2.554183 3.920945 3.532039 8.118882 4.475622 46 H 2.763855 4.791719 4.182509 8.565524 5.078147 47 H 2.689340 4.480399 4.393034 9.430213 5.579037 48 H 3.434342 5.703699 5.399227 10.233802 6.521390 21 22 23 24 25 21 C 0.000000 22 C 1.384589 0.000000 23 C 2.410249 1.402037 0.000000 24 C 2.789569 2.427504 1.401032 0.000000 25 C 2.414942 2.789241 2.410067 1.385614 0.000000 26 C 8.029962 9.070147 9.021932 7.912597 6.702600 27 C 8.693260 9.599846 9.351823 8.128879 7.044993 28 C 10.076020 10.982751 10.710327 9.465554 8.406265 29 C 10.839030 11.845410 11.699224 10.509104 9.368464 30 C 10.323043 11.429447 11.446178 10.350728 9.120975 31 C 8.969695 10.100009 10.178246 9.135219 7.873594 32 H 7.940282 8.389087 8.111470 7.339860 6.831485 33 H 9.098697 10.063286 10.119543 9.214573 8.156758 34 H 5.101006 5.995345 5.840103 4.722211 3.528049 35 H 6.800793 8.069978 8.397422 7.540835 6.166306 36 H 2.928292 4.248914 5.272147 5.287063 4.290790 37 H 1.085025 2.132649 3.388497 3.874376 3.403309 38 H 2.146675 1.084617 2.158946 3.409864 3.873832 39 H 3.874317 3.410144 2.158116 1.084757 2.147941 40 H 3.396768 3.873447 3.393703 2.142598 1.084233 41 H 8.244087 9.036020 8.656749 7.381736 6.399176 42 H 11.916318 12.911647 12.736543 11.525845 10.407205 43 H 11.054638 12.213244 12.312930 11.263329 10.000937 44 H 7.088611 8.245703 8.555077 7.776964 6.541118 45 H 5.419254 6.517937 6.812273 6.091301 4.901678 46 H 6.433234 7.420230 7.299540 6.144484 4.914639 47 H 6.774072 7.930425 8.086463 7.124110 5.812658 48 H 7.825990 8.928259 8.927682 7.816091 6.534624 26 27 28 29 30 26 C 0.000000 27 C 1.395114 0.000000 28 C 2.408659 1.386039 0.000000 29 C 2.827404 2.429394 1.385713 0.000000 30 C 2.444364 2.786224 2.381946 1.390786 0.000000 31 C 1.396020 2.380246 2.723145 2.395681 1.385001 32 H 5.616947 5.600278 6.417941 7.181052 7.194800 33 H 3.148161 3.671652 4.080253 4.070598 3.593796 34 H 3.193330 3.609410 4.993905 5.875525 5.631644 35 H 2.762260 4.039804 4.996901 5.053598 4.100529 36 H 7.294816 8.306223 9.593913 10.024530 9.210570 37 H 8.335430 9.139967 10.509765 11.159159 10.518717 38 H 10.049561 10.624832 12.009949 12.843231 12.381161 39 H 8.134078 8.165250 9.447523 10.583536 10.567225 40 H 5.881361 6.107140 7.445947 8.457208 8.301737 41 H 2.147053 1.082844 2.147942 3.404947 3.868980 42 H 3.911355 3.405919 2.148288 1.084147 2.164119 43 H 3.411630 3.870103 3.379826 2.164113 1.084410 44 H 2.741665 3.991346 4.929890 4.986181 4.051228 45 H 3.459953 4.486551 5.711444 6.135349 5.431479 46 H 3.321367 3.651460 4.732498 5.438041 5.221052 47 H 4.004022 4.723064 5.635194 5.956287 5.402156 48 H 2.662843 3.187462 3.923781 4.232161 3.844610 31 32 33 34 35 31 C 0.000000 32 H 6.462100 0.000000 33 H 3.094459 4.161893 0.000000 34 H 4.431156 5.026042 4.972634 0.000000 35 H 2.829463 7.117589 4.766392 3.474561 0.000000 36 H 7.850878 8.751907 8.539368 5.213390 5.205143 37 H 9.141942 8.403459 9.278351 5.631058 6.814879 38 H 11.035656 9.149337 10.906069 7.019980 8.938917 39 H 9.429225 7.386053 9.487688 5.010180 8.078585 40 H 7.113778 6.459486 7.565920 2.740067 5.624286 41 H 3.368894 5.262449 4.235593 3.170677 4.520368 42 H 3.389605 7.960967 4.837572 6.929719 6.060490 43 H 2.135753 7.984200 4.096514 6.552613 4.572661 44 H 2.806492 5.154002 2.676837 3.641806 2.556948 45 H 4.104422 4.599071 3.786383 2.555044 3.024813 46 H 4.246076 7.405855 6.245132 2.639475 3.062180 47 H 4.424373 8.587222 6.821988 3.870946 2.512267 48 H 3.062524 7.870425 5.725294 3.736992 2.475290 36 37 38 39 40 36 H 0.000000 37 H 2.305463 0.000000 38 H 4.707942 2.456663 0.000000 39 H 6.301638 4.959095 4.305496 0.000000 40 H 4.763457 4.299951 4.958049 2.472600 0.000000 41 H 8.202801 8.801653 10.082772 7.316172 5.416184 42 H 11.087534 12.242288 13.914772 11.558756 9.475790 43 H 9.723457 11.167123 13.133731 11.532041 9.223429 44 H 6.023847 7.103647 9.055039 8.290352 6.096567 45 H 4.826086 5.525870 7.338626 6.660656 4.587158 46 H 5.803127 6.868282 8.444916 6.372302 4.036961 47 H 5.371105 6.958236 8.858597 7.544089 5.157608 48 H 6.700433 8.105737 9.917368 8.081575 5.697138 41 42 43 44 45 41 H 0.000000 42 H 4.290376 0.000000 43 H 4.952937 2.522127 0.000000 44 H 4.477585 5.986162 4.529482 0.000000 45 H 4.562591 7.194355 6.082833 1.772392 0.000000 46 H 3.490523 6.393203 6.056329 4.762125 4.404013 47 H 4.891513 6.870249 5.982051 4.903851 4.822665 48 H 3.550619 5.129055 4.541986 4.412030 4.736148 46 47 48 46 H 0.000000 47 H 1.775444 0.000000 48 H 1.775048 1.771172 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): 0.2303348 0.0724281 0.0656465 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 3122.9593017930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: 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= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2028 1025. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.02100 SCF Done: E(RPBE1PBE) = -1794.14595993 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0033 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 0.12941878D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2028 1025. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. 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 3 was old state 6 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 12 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 128 NMult 120 NNew 8 Iteration 7 Dimension 134 NMult 128 NNew 6 *********************************************************************** 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 -1.8404 1.1273 -1.5968 7.2075 0.7356 2 -0.1904 -0.1826 0.6453 0.4860 0.0554 3 -0.3055 0.2711 -0.4662 0.3841 0.0445 4 -0.0289 -0.4314 0.7018 0.6795 0.0821 5 0.2361 -0.2285 0.3931 0.2625 0.0327 6 -0.1246 0.2639 -0.6399 0.4946 0.0623 7 0.2158 -0.2431 0.4127 0.2760 0.0357 8 -0.5904 0.3410 -0.0742 0.4704 0.0618 9 -0.2012 0.0996 0.2427 0.1093 0.0144 10 -0.0181 0.1470 -0.0554 0.0250 0.0033 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2818 -0.1722 0.2441 0.1687 0.7345 2 0.0332 0.0313 -0.1104 0.0143 0.0557 3 0.0531 -0.0470 0.0812 0.0116 0.0446 4 0.0063 0.0785 -0.1284 0.0227 0.0835 5 -0.0441 0.0427 -0.0737 0.0092 0.0329 6 0.0241 -0.0503 0.1221 0.0180 0.0636 7 -0.0419 0.0469 -0.0803 0.0104 0.0357 8 0.1163 -0.0678 0.0148 0.0183 0.0620 9 0.0398 -0.0200 -0.0481 0.0043 0.0145 10 0.0040 -0.0289 0.0106 0.0010 0.0032 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7651 4.5802 -3.3530 2 -2.0620 -0.1531 -0.6281 3 1.7356 0.9355 -0.6347 4 -3.1149 -0.8881 -0.4025 5 -1.5819 -0.7962 0.5353 6 2.2034 -0.2136 -0.6391 7 -1.7150 -0.9696 0.5111 8 1.5872 2.3055 -1.1159 9 -0.4488 0.7239 -0.6270 10 0.5841 0.5587 0.0792 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0759 -4.2378 7.9948 3.1588 5.0788 0.1101 2 -0.2405 0.9945 -2.6849 0.5606 0.4375 -1.2102 3 0.1194 -1.2195 2.3254 0.5329 1.0120 0.3464 4 -0.7992 2.3455 -1.7648 0.4931 -0.0119 -1.2210 5 -0.1515 1.1127 -2.0501 -0.4310 -0.8518 -0.3402 6 -0.0208 -1.8697 1.1369 0.6879 -0.0913 2.2539 7 -0.2042 1.1646 -2.4990 -0.2362 -0.9736 -0.2022 8 0.4427 -1.6373 0.2586 1.2414 2.0379 -0.9367 9 0.0583 -0.6654 -1.2615 0.4365 0.4162 -0.9249 10 -0.0900 -0.8141 0.1781 -0.0869 0.2810 -0.2183 <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 88.7298 152.0481 -160.4280 26.7833 89.70 2 -22.8343 46.8379 -40.0612 -5.3526 90.86 3 -9.5094 32.0404 -36.1505 -4.5399 90.86 4 -156.9837 171.5440 -161.0246 -48.8214 94.38 5 -10.0680 25.5795 -29.5129 -4.6671 91.19 6 22.6538 -102.0584 26.4083 -17.6654 92.62 7 -39.8823 36.9301 -50.5111 -17.8211 94.05 8 -29.2208 73.0287 -1.8794 13.9762 88.36 9 5.3583 -6.3191 -6.9322 -2.6310 91.83 10 -14.3231 5.6966 -37.1742 -15.2669 120.96 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 7503.0772 -3651.2057 -3786.1883 21.8944 2 -277.6203 -19.7654 286.6168 -3.5897 3 374.9162 -179.3746 -209.2362 -4.5649 4 -63.7176 -270.9504 199.7455 -44.9742 5 264.1025 -128.6307 -148.8003 -4.4428 6 194.1389 39.8575 -289.2059 -18.4032 7 261.7213 -166.7122 -149.1501 -18.0470 8 662.6640 -555.9584 -58.5500 16.0519 9 -63.8650 -50.9911 107.6174 -2.4129 10 7.4676 -58.0962 3.1017 -15.8423 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5186 -0.1941 -0.3899 1.1026 0.7350 2 -0.0063 -0.0057 -0.0713 0.0833 0.0555 3 -0.0162 -0.0127 -0.0378 0.0668 0.0445 4 -0.0002 -0.0339 -0.0901 0.1242 0.0828 5 -0.0104 -0.0098 -0.0290 0.0492 0.0328 6 -0.0030 -0.0133 -0.0781 0.0944 0.0629 7 -0.0090 -0.0114 -0.0332 0.0536 0.0357 8 -0.0687 -0.0231 -0.0011 0.0929 0.0619 9 -0.0080 -0.0020 -0.0117 0.0217 0.0145 10 -0.0001 -0.0042 -0.0006 0.0049 0.0033 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1660 eV 297.61 nm f=0.7356 =0.000 113 -> 114 0.69888 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1793.99286084 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 4.6515 eV 266.54 nm f=0.0554 =0.000 109 -> 114 0.40108 113 -> 115 0.50524 113 -> 116 -0.16848 113 -> 117 -0.18725 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7292 eV 262.17 nm f=0.0445 =0.000 112 -> 114 0.69458 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9290 eV 251.54 nm f=0.0821 =0.000 109 -> 114 -0.37274 113 -> 115 0.45580 113 -> 116 0.10263 113 -> 117 0.31730 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0822 eV 243.96 nm f=0.0327 =0.000 111 -> 114 0.69004 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1406 eV 241.19 nm f=0.0623 =0.000 110 -> 118 -0.24708 112 -> 115 0.33793 112 -> 116 0.48436 113 -> 116 -0.20675 113 -> 117 0.10014 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.2821 eV 234.72 nm f=0.0357 =0.000 106 -> 114 0.18300 107 -> 114 0.19456 108 -> 114 0.11261 110 -> 114 0.60741 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3635 eV 231.16 nm f=0.0618 =0.000 103 -> 114 -0.10757 106 -> 114 0.22158 107 -> 114 0.42957 107 -> 115 0.12140 108 -> 114 -0.16728 109 -> 114 0.22434 110 -> 114 -0.22148 113 -> 116 0.15743 113 -> 117 0.22069 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3931 eV 229.90 nm f=0.0144 =0.000 110 -> 114 0.10062 112 -> 115 0.33179 113 -> 116 0.57009 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4446 eV 227.72 nm f=0.0033 =0.000 108 -> 114 -0.12579 110 -> 114 0.14280 111 -> 115 -0.14427 112 -> 115 0.38701 112 -> 116 -0.30400 112 -> 117 0.16696 113 -> 116 -0.21878 113 -> 117 0.22246 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07547 -24.80006 -24.79354 -19.21279 -14.48182 Alpha occ. eigenvalues -- -14.41586 -14.40829 -14.39580 -14.38558 -10.32624 Alpha occ. eigenvalues -- -10.32268 -10.31958 -10.31427 -10.29554 -10.28588 Alpha occ. eigenvalues -- -10.28183 -10.28121 -10.27908 -10.27529 -10.27312 Alpha occ. eigenvalues -- -10.26920 -10.26401 -10.26274 -10.25843 -10.25809 Alpha occ. eigenvalues -- -10.25136 -10.25095 -10.24960 -10.24850 -10.24706 Alpha occ. eigenvalues -- -10.22117 -8.05848 -5.99489 -5.99130 -5.98895 Alpha occ. eigenvalues -- -1.28046 -1.27575 -1.12650 -1.08004 -1.02159 Alpha occ. eigenvalues -- -0.95274 -0.94629 -0.91716 -0.91578 -0.88264 Alpha occ. eigenvalues -- -0.86114 -0.84576 -0.83535 -0.81128 -0.79981 Alpha occ. eigenvalues -- -0.79167 -0.77425 -0.76323 -0.70597 -0.69179 Alpha occ. eigenvalues -- -0.67490 -0.66602 -0.65801 -0.65778 -0.63741 Alpha occ. eigenvalues -- -0.62509 -0.61988 -0.59172 -0.58868 -0.57572 Alpha occ. eigenvalues -- -0.56918 -0.56515 -0.55047 -0.54483 -0.52769 Alpha occ. eigenvalues -- -0.51774 -0.51131 -0.50586 -0.50042 -0.49725 Alpha occ. eigenvalues -- -0.48749 -0.48342 -0.47315 -0.47081 -0.46816 Alpha occ. eigenvalues -- -0.45918 -0.45786 -0.45669 -0.45074 -0.44707 Alpha occ. eigenvalues -- -0.44077 -0.43132 -0.42835 -0.42336 -0.41403 Alpha occ. eigenvalues -- -0.40726 -0.40337 -0.40093 -0.39338 -0.38938 Alpha occ. eigenvalues -- -0.38470 -0.38367 -0.37803 -0.37111 -0.36449 Alpha occ. eigenvalues -- -0.36095 -0.35965 -0.32570 -0.32174 -0.31431 Alpha occ. eigenvalues -- -0.31026 -0.30937 -0.30690 -0.29349 -0.28809 Alpha occ. eigenvalues -- -0.28229 -0.26616 -0.25196 Alpha virt. eigenvalues -- -0.07607 -0.04467 -0.03442 -0.02718 -0.01524 Alpha virt. eigenvalues -- -0.00737 -0.00488 -0.00053 0.00773 0.01120 Alpha virt. eigenvalues -- 0.01432 0.01588 0.01761 0.01939 0.02223 Alpha virt. eigenvalues -- 0.02918 0.03105 0.03192 0.03396 0.03541 Alpha virt. eigenvalues -- 0.03641 0.04234 0.04753 0.05010 0.05285 Alpha virt. eigenvalues -- 0.05803 0.05882 0.06146 0.06247 0.06894 Alpha virt. eigenvalues -- 0.07003 0.07175 0.07759 0.07981 0.08140 Alpha virt. eigenvalues -- 0.08497 0.08740 0.08854 0.09120 0.09591 Alpha virt. eigenvalues -- 0.09861 0.10017 0.10599 0.10624 0.10850 Alpha virt. eigenvalues -- 0.11062 0.11178 0.11383 0.11643 0.11841 Alpha virt. eigenvalues -- 0.11952 0.12351 0.12495 0.12745 0.12915 Alpha virt. eigenvalues -- 0.12955 0.13245 0.13281 0.13445 0.13673 Alpha virt. eigenvalues -- 0.13747 0.14017 0.14161 0.14218 0.14388 Alpha virt. eigenvalues -- 0.14700 0.14906 0.15049 0.15236 0.15628 Alpha virt. eigenvalues -- 0.15783 0.15938 0.16171 0.16289 0.16508 Alpha virt. eigenvalues -- 0.16773 0.16986 0.17021 0.17391 0.17654 Alpha virt. eigenvalues -- 0.17956 0.17984 0.18023 0.18423 0.18714 Alpha virt. eigenvalues -- 0.18901 0.19244 0.19353 0.19483 0.19761 Alpha virt. eigenvalues -- 0.19802 0.20140 0.20424 0.20761 0.21027 Alpha virt. eigenvalues -- 0.21198 0.21358 0.21594 0.21756 0.21968 Alpha virt. eigenvalues -- 0.22451 0.22496 0.22847 0.23170 0.23318 Alpha virt. eigenvalues -- 0.23639 0.23722 0.24031 0.24223 0.24460 Alpha virt. eigenvalues -- 0.24879 0.25096 0.25249 0.25363 0.25515 Alpha virt. eigenvalues -- 0.25634 0.25897 0.26079 0.26112 0.26714 Alpha virt. eigenvalues -- 0.26874 0.26900 0.27056 0.27266 0.27458 Alpha virt. eigenvalues -- 0.27693 0.27870 0.28070 0.28220 0.28469 Alpha virt. eigenvalues -- 0.28632 0.28719 0.28933 0.29260 0.29514 Alpha virt. eigenvalues -- 0.29674 0.29949 0.30069 0.30207 0.30505 Alpha virt. eigenvalues -- 0.30894 0.31066 0.31162 0.31763 0.31979 Alpha virt. eigenvalues -- 0.32047 0.32307 0.32474 0.32875 0.33119 Alpha virt. eigenvalues -- 0.33715 0.34031 0.34154 0.34302 0.34473 Alpha virt. eigenvalues -- 0.34681 0.35104 0.35275 0.35620 0.35958 Alpha virt. eigenvalues -- 0.36379 0.36432 0.36855 0.37036 0.37655 Alpha virt. eigenvalues -- 0.37798 0.38491 0.38714 0.38856 0.39166 Alpha virt. eigenvalues -- 0.39477 0.39616 0.40055 0.40478 0.40941 Alpha virt. eigenvalues -- 0.41086 0.41471 0.41724 0.41980 0.42192 Alpha virt. eigenvalues -- 0.42295 0.42413 0.42740 0.43251 0.43551 Alpha virt. eigenvalues -- 0.44121 0.44206 0.44825 0.45119 0.45476 Alpha virt. eigenvalues -- 0.45782 0.45874 0.46149 0.46732 0.47048 Alpha virt. eigenvalues -- 0.47280 0.47688 0.47802 0.47997 0.48458 Alpha virt. eigenvalues -- 0.48593 0.48845 0.49276 0.49696 0.50069 Alpha virt. eigenvalues -- 0.50398 0.50461 0.50702 0.51377 0.51795 Alpha virt. eigenvalues -- 0.52029 0.52346 0.52456 0.52659 0.53255 Alpha virt. eigenvalues -- 0.53862 0.54334 0.54446 0.54923 0.55409 Alpha virt. eigenvalues -- 0.55823 0.55947 0.56415 0.56592 0.56914 Alpha virt. eigenvalues -- 0.57128 0.57357 0.58354 0.58745 0.58860 Alpha virt. eigenvalues -- 0.59225 0.59969 0.60135 0.60329 0.60676 Alpha virt. eigenvalues -- 0.60782 0.61175 0.61394 0.61968 0.62517 Alpha virt. eigenvalues -- 0.62679 0.62877 0.63121 0.63641 0.64096 Alpha virt. eigenvalues -- 0.64229 0.64466 0.64930 0.65496 0.65631 Alpha virt. eigenvalues -- 0.65999 0.66392 0.66554 0.67020 0.67198 Alpha virt. eigenvalues -- 0.67772 0.67970 0.68241 0.68364 0.68693 Alpha virt. eigenvalues -- 0.69055 0.69465 0.69806 0.70171 0.70267 Alpha virt. eigenvalues -- 0.70597 0.71268 0.71623 0.71777 0.72518 Alpha virt. eigenvalues -- 0.72796 0.73149 0.73450 0.73749 0.74298 Alpha virt. eigenvalues -- 0.74389 0.74660 0.74814 0.75007 0.75371 Alpha virt. eigenvalues -- 0.75670 0.75988 0.76241 0.76878 0.77106 Alpha virt. eigenvalues -- 0.77383 0.77536 0.77959 0.78460 0.78621 Alpha virt. eigenvalues -- 0.78756 0.79118 0.79452 0.79846 0.80110 Alpha virt. eigenvalues -- 0.80279 0.80844 0.81484 0.81541 0.82164 Alpha virt. eigenvalues -- 0.82384 0.82551 0.82879 0.83108 0.83482 Alpha virt. eigenvalues -- 0.83818 0.84037 0.84259 0.84820 0.84975 Alpha virt. eigenvalues -- 0.85614 0.85919 0.86334 0.86597 0.87377 Alpha virt. eigenvalues -- 0.87517 0.87773 0.88325 0.88458 0.88892 Alpha virt. eigenvalues -- 0.89314 0.89467 0.89661 0.89816 0.90417 Alpha virt. eigenvalues -- 0.90496 0.90706 0.91118 0.91363 0.91693 Alpha virt. eigenvalues -- 0.91906 0.92297 0.92905 0.93345 0.93653 Alpha virt. eigenvalues -- 0.93848 0.94130 0.94305 0.95150 0.95253 Alpha virt. eigenvalues -- 0.95708 0.95895 0.96116 0.96811 0.96971 Alpha virt. eigenvalues -- 0.97294 0.97557 0.98286 0.98439 0.98771 Alpha virt. eigenvalues -- 0.99272 0.99830 1.00106 1.00374 1.00793 Alpha virt. eigenvalues -- 1.00929 1.01191 1.01592 1.02390 1.03006 Alpha virt. eigenvalues -- 1.03329 1.03591 1.03717 1.04407 1.04702 Alpha virt. eigenvalues -- 1.05186 1.05708 1.06107 1.06386 1.06648 Alpha virt. eigenvalues -- 1.06997 1.07883 1.08188 1.08578 1.09035 Alpha virt. eigenvalues -- 1.09553 1.10288 1.10608 1.10863 1.11422 Alpha virt. eigenvalues -- 1.11530 1.12200 1.12403 1.12903 1.13168 Alpha virt. eigenvalues -- 1.14092 1.14873 1.15919 1.16146 1.16587 Alpha virt. eigenvalues -- 1.17062 1.17910 1.18086 1.18605 1.19160 Alpha virt. eigenvalues -- 1.19360 1.19674 1.20612 1.20829 1.21498 Alpha virt. eigenvalues -- 1.21777 1.21899 1.23084 1.23483 1.23838 Alpha virt. eigenvalues -- 1.24175 1.25056 1.25361 1.26007 1.26261 Alpha virt. eigenvalues -- 1.27099 1.27597 1.27983 1.28317 1.29002 Alpha virt. eigenvalues -- 1.30199 1.30541 1.30807 1.31533 1.31792 Alpha virt. eigenvalues -- 1.32795 1.33431 1.34157 1.34706 1.34781 Alpha virt. eigenvalues -- 1.35470 1.35938 1.36360 1.37086 1.37560 Alpha virt. eigenvalues -- 1.37840 1.39482 1.39742 1.40091 1.40672 Alpha virt. eigenvalues -- 1.41146 1.42134 1.42424 1.42968 1.43067 Alpha virt. eigenvalues -- 1.43858 1.44342 1.44579 1.44903 1.45406 Alpha virt. eigenvalues -- 1.46311 1.46363 1.46644 1.47377 1.48121 Alpha virt. eigenvalues -- 1.48745 1.49042 1.50107 1.50211 1.51213 Alpha virt. eigenvalues -- 1.51429 1.52593 1.52736 1.53202 1.53542 Alpha virt. eigenvalues -- 1.54122 1.54233 1.55351 1.56950 1.57519 Alpha virt. eigenvalues -- 1.58088 1.58423 1.58660 1.59176 1.60264 Alpha virt. eigenvalues -- 1.61301 1.61734 1.62454 1.63147 1.64782 Alpha virt. eigenvalues -- 1.65439 1.65949 1.67759 1.68165 1.68449 Alpha virt. eigenvalues -- 1.69125 1.69579 1.70143 1.71856 1.72280 Alpha virt. eigenvalues -- 1.72491 1.73570 1.73814 1.74562 1.75041 Alpha virt. eigenvalues -- 1.76798 1.77992 1.78278 1.78684 1.80250 Alpha virt. eigenvalues -- 1.80584 1.80792 1.81487 1.82456 1.83092 Alpha virt. eigenvalues -- 1.84477 1.85371 1.85920 1.87205 1.87867 Alpha virt. eigenvalues -- 1.88310 1.88981 1.89619 1.90031 1.91161 Alpha virt. eigenvalues -- 1.91289 1.92191 1.93782 1.95288 1.96634 Alpha virt. eigenvalues -- 1.97460 1.97860 1.99251 2.00349 2.00611 Alpha virt. eigenvalues -- 2.01013 2.02080 2.02778 2.03368 2.04725 Alpha virt. eigenvalues -- 2.05540 2.05628 2.07089 2.07344 2.08165 Alpha virt. eigenvalues -- 2.09278 2.09780 2.10585 2.11001 2.11762 Alpha virt. eigenvalues -- 2.12579 2.13627 2.15274 2.16318 2.17840 Alpha virt. eigenvalues -- 2.18162 2.18972 2.19768 2.20218 2.21143 Alpha virt. eigenvalues -- 2.22941 2.24671 2.26351 2.27046 2.28184 Alpha virt. eigenvalues -- 2.28736 2.30534 2.31637 2.32014 2.32692 Alpha virt. eigenvalues -- 2.34089 2.35612 2.37231 2.38005 2.38595 Alpha virt. eigenvalues -- 2.39551 2.40274 2.41308 2.42687 2.43114 Alpha virt. eigenvalues -- 2.44232 2.46425 2.46926 2.47409 2.48917 Alpha virt. eigenvalues -- 2.49253 2.50527 2.51695 2.52487 2.54190 Alpha virt. eigenvalues -- 2.54574 2.55536 2.55955 2.57054 2.57440 Alpha virt. eigenvalues -- 2.58917 2.60258 2.62078 2.62838 2.63614 Alpha virt. eigenvalues -- 2.65437 2.66432 2.68179 2.69184 2.69456 Alpha virt. eigenvalues -- 2.70410 2.71879 2.72842 2.75775 2.77256 Alpha virt. eigenvalues -- 2.78753 2.80640 2.81309 2.84471 2.85280 Alpha virt. eigenvalues -- 2.85367 2.87208 2.90318 2.90521 2.91175 Alpha virt. eigenvalues -- 2.91319 2.91615 2.92717 2.93159 2.93805 Alpha virt. eigenvalues -- 2.94819 2.95651 2.96072 2.97256 2.97870 Alpha virt. eigenvalues -- 2.98316 2.98696 2.99596 3.00135 3.00417 Alpha virt. eigenvalues -- 3.03394 3.03828 3.05555 3.05681 3.06737 Alpha virt. eigenvalues -- 3.09429 3.09795 3.10891 3.11812 3.12470 Alpha virt. eigenvalues -- 3.13485 3.14704 3.15641 3.16039 3.16991 Alpha virt. eigenvalues -- 3.17267 3.18148 3.19049 3.20366 3.20692 Alpha virt. eigenvalues -- 3.21056 3.21776 3.23595 3.24695 3.25221 Alpha virt. eigenvalues -- 3.26065 3.27816 3.28530 3.29394 3.29920 Alpha virt. eigenvalues -- 3.31213 3.31650 3.31724 3.33116 3.33363 Alpha virt. eigenvalues -- 3.34569 3.35036 3.35655 3.36684 3.37783 Alpha virt. eigenvalues -- 3.37801 3.38438 3.39181 3.39878 3.41324 Alpha virt. eigenvalues -- 3.41495 3.42001 3.42423 3.43083 3.43192 Alpha virt. eigenvalues -- 3.44207 3.44576 3.45624 3.46210 3.46585 Alpha virt. eigenvalues -- 3.46883 3.47700 3.48040 3.48874 3.49741 Alpha virt. eigenvalues -- 3.49794 3.50186 3.51048 3.51230 3.52005 Alpha virt. eigenvalues -- 3.52623 3.53771 3.54527 3.55095 3.56075 Alpha virt. eigenvalues -- 3.56313 3.57129 3.57722 3.58612 3.59468 Alpha virt. eigenvalues -- 3.60133 3.60339 3.60628 3.61436 3.61916 Alpha virt. eigenvalues -- 3.62055 3.62493 3.63370 3.63746 3.64102 Alpha virt. eigenvalues -- 3.65316 3.65465 3.66196 3.66530 3.67517 Alpha virt. eigenvalues -- 3.67543 3.68048 3.68740 3.69457 3.69642 Alpha virt. eigenvalues -- 3.70718 3.71215 3.71391 3.71901 3.72766 Alpha virt. eigenvalues -- 3.73902 3.74049 3.74170 3.74776 3.76201 Alpha virt. eigenvalues -- 3.76298 3.77723 3.78844 3.79442 3.79835 Alpha virt. eigenvalues -- 3.80108 3.80543 3.81379 3.82399 3.83014 Alpha virt. eigenvalues -- 3.84051 3.85156 3.86151 3.86511 3.87254 Alpha virt. eigenvalues -- 3.88096 3.89402 3.89911 3.90282 3.90719 Alpha virt. eigenvalues -- 3.91801 3.92201 3.93556 3.94333 3.95049 Alpha virt. eigenvalues -- 3.95518 3.97150 3.99350 4.00082 4.00352 Alpha virt. eigenvalues -- 4.03305 4.03443 4.03991 4.04701 4.06145 Alpha virt. eigenvalues -- 4.07391 4.08105 4.09300 4.09536 4.10127 Alpha virt. eigenvalues -- 4.10298 4.10960 4.11838 4.13384 4.14615 Alpha virt. eigenvalues -- 4.15516 4.15733 4.18191 4.18929 4.19413 Alpha virt. eigenvalues -- 4.20945 4.22634 4.22720 4.24249 4.25845 Alpha virt. eigenvalues -- 4.27840 4.28215 4.32453 4.34494 4.35915 Alpha virt. eigenvalues -- 4.39166 4.42746 4.44904 4.46507 4.53645 Alpha virt. eigenvalues -- 4.54347 4.55090 4.57269 4.59541 4.62107 Alpha virt. eigenvalues -- 4.67714 4.70847 4.71919 4.78660 4.81836 Alpha virt. eigenvalues -- 4.83415 4.84599 4.84854 4.87761 4.89361 Alpha virt. eigenvalues -- 4.92522 4.98329 5.01541 5.03974 5.06283 Alpha virt. eigenvalues -- 5.07726 5.09647 5.10759 5.12490 5.13571 Alpha virt. eigenvalues -- 5.13841 5.15713 5.17387 5.20061 5.20800 Alpha virt. eigenvalues -- 5.24011 5.25564 5.29049 5.31399 5.32319 Alpha virt. eigenvalues -- 5.35882 5.38411 5.40702 5.43966 5.49712 Alpha virt. eigenvalues -- 5.55855 5.57219 5.63814 5.66584 5.74330 Alpha virt. eigenvalues -- 5.77607 5.83453 5.98629 6.01542 6.41236 Alpha virt. eigenvalues -- 6.49026 6.56114 6.67894 6.83189 6.90113 Alpha virt. eigenvalues -- 7.03413 7.16497 7.20705 7.32390 7.55826 Alpha virt. eigenvalues -- 8.22355 8.28993 8.29755 8.30389 8.32551 Alpha virt. eigenvalues -- 8.33396 8.38166 8.38750 8.39411 8.40845 Alpha virt. eigenvalues -- 8.43408 8.44421 8.45616 8.46421 8.46823 Alpha virt. eigenvalues -- 8.49975 8.52403 8.52572 8.53543 8.54473 Alpha virt. eigenvalues -- 8.55426 8.56180 8.57079 8.58466 8.58735 Alpha virt. eigenvalues -- 8.60125 8.61359 8.62145 8.63164 8.65668 Alpha virt. eigenvalues -- 8.69482 8.70218 8.70811 8.72803 8.73171 Alpha virt. eigenvalues -- 8.74429 8.74669 8.78017 8.79379 8.80192 Alpha virt. eigenvalues -- 8.80610 8.82040 8.82923 8.85077 8.87792 Alpha virt. eigenvalues -- 8.88382 8.89935 8.91569 8.93909 8.94708 Alpha virt. eigenvalues -- 8.98505 9.01617 9.11734 9.18907 9.23212 Alpha virt. eigenvalues -- 9.25378 9.29186 9.32229 9.54691 9.62582 Alpha virt. eigenvalues -- 9.79750 9.84635 17.44538 17.83924 17.95374 Alpha virt. eigenvalues -- 23.81438 23.84448 23.97625 24.02378 24.09433 Alpha virt. eigenvalues -- 24.11469 24.13304 24.13756 24.14817 24.16846 Alpha virt. eigenvalues -- 24.17818 24.18608 24.19800 24.21702 24.25341 Alpha virt. eigenvalues -- 24.27327 24.28990 24.30189 24.31293 24.35612 Alpha virt. eigenvalues -- 24.36199 24.40006 35.73279 35.74929 35.85228 Alpha virt. eigenvalues -- 35.87478 35.99076 50.32129 67.02506 67.06771 Alpha virt. eigenvalues -- 189.64340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.284503 -0.007305 0.000012 0.014898 -0.018136 -0.004340 2 F -0.007305 9.255812 0.000188 -0.004341 -0.001728 -0.002077 3 F 0.000012 0.000188 9.352222 0.003040 0.000704 0.000121 4 O 0.014898 -0.004341 0.003040 8.518385 0.057065 -0.030340 5 N -0.018136 -0.001728 0.000704 0.057065 6.898739 -0.370995 6 N -0.004340 -0.002077 0.000121 -0.030340 -0.370995 7.639074 7 N 0.000049 -0.000099 0.000934 -0.005525 0.074981 -0.031612 8 N -0.210222 0.000115 -0.000030 0.033382 -0.010195 0.005989 9 N 0.000053 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006135 -0.002363 0.001079 0.018575 0.032799 0.222899 11 C -0.008823 -0.010470 -0.011943 -0.025797 0.251586 -0.159596 12 C 0.253037 -0.078729 -0.000978 -0.076931 -0.613433 -0.091987 13 C 0.168233 -0.121933 -0.038838 0.112941 -0.122251 0.001348 14 C 0.205046 -0.032309 0.003912 -0.090330 0.006953 -0.043279 15 C -0.182173 -0.027935 -0.004371 0.115328 -0.003834 -0.001221 16 C -1.845864 0.030530 0.000173 0.022513 0.012948 -0.002171 17 C -3.661457 -0.002030 -0.000004 -0.065945 0.000831 0.022881 18 C 3.107185 0.005350 0.000013 -0.030228 0.011988 -0.020923 19 C -0.016940 -0.000000 -0.000000 -0.000223 -0.000245 0.000289 20 C 0.317827 -0.000050 -0.000002 0.012748 0.001953 -0.001869 21 C -0.247906 -0.000024 -0.000000 0.000588 0.000049 0.001789 22 C -0.035264 -0.000002 -0.000000 0.002997 -0.000309 0.000214 23 C -0.039377 -0.000002 0.000000 0.001374 -0.000947 0.000844 24 C -0.065831 -0.000004 0.000002 -0.007799 0.000997 -0.000542 25 C 0.362198 0.000067 -0.000002 0.026213 -0.001303 -0.006653 26 C -0.037049 0.028658 -0.058674 -0.052930 0.058654 0.111109 27 C 0.053787 0.025477 -0.031005 -0.040953 0.204169 0.065704 28 C 0.022484 -0.002738 0.258158 0.073186 0.059968 -0.004239 29 C -0.006304 0.086901 -0.172066 0.029513 0.037264 0.013902 30 C -0.028145 0.030669 0.028590 -0.014343 0.039705 -0.012021 31 C -0.115647 0.140696 0.021891 -0.055955 0.107705 0.000037 32 H 0.000450 -0.000058 -0.000026 0.001299 0.019435 -0.047245 33 H -0.000153 0.003423 -0.001180 -0.001676 -0.083809 0.009407 34 H 0.005488 -0.002100 0.000699 0.015995 -0.095087 0.122628 35 H -0.164513 0.021366 0.000182 -0.012423 -0.000237 -0.009325 36 H -0.212406 -0.000037 -0.000000 -0.000222 -0.000900 0.000651 37 H 0.017732 0.000003 0.000000 -0.000195 0.000276 -0.000190 38 H 0.000279 -0.000000 0.000000 0.000027 0.000004 0.000008 39 H 0.000171 0.000000 -0.000000 -0.000330 -0.000100 0.000420 40 H 0.001268 0.000048 -0.000012 0.001220 0.004849 -0.009516 41 H -0.000388 -0.001509 -0.025836 -0.002476 0.015294 -0.016877 42 H 0.000020 -0.001569 -0.015302 -0.000505 0.000087 -0.000165 43 H 0.001075 -0.025906 -0.001702 0.000153 -0.001802 0.000291 44 H -0.001857 0.001650 -0.000150 0.004404 0.028066 -0.020269 45 H -0.097861 -0.003486 0.000050 0.002884 -0.091173 0.044890 46 H -0.003877 -0.001385 0.000881 -0.013442 -0.002597 0.001864 47 H -0.012937 0.000408 -0.000249 0.000002 -0.000311 0.000488 48 H 0.000658 0.003152 -0.001516 0.005662 0.001481 -0.001950 7 8 9 10 11 12 1 S 0.000049 -0.210222 0.000053 0.006135 -0.008823 0.253037 2 F -0.000099 0.000115 0.000000 -0.002363 -0.010470 -0.078729 3 F 0.000934 -0.000030 0.000000 0.001079 -0.011943 -0.000978 4 O -0.005525 0.033382 0.000000 0.018575 -0.025797 -0.076931 5 N 0.074981 -0.010195 0.000000 0.032799 0.251586 -0.613433 6 N -0.031612 0.005989 -0.000000 0.222899 -0.159596 -0.091987 7 N 7.054216 -0.000389 0.000000 0.274603 0.053360 0.075319 8 N -0.000389 7.137494 0.000037 0.002507 0.002944 0.170236 9 N 0.000000 0.000037 7.075301 0.000000 -0.000000 -0.000002 10 C 0.274603 0.002507 0.000000 5.082977 -0.285991 -0.101859 11 C 0.053360 0.002944 -0.000000 -0.285991 6.447439 -1.229762 12 C 0.075319 0.170236 -0.000002 -0.101859 -1.229762 14.268591 13 C 0.007313 0.014431 -0.000007 -0.016947 0.297195 -2.468211 14 C 0.011289 -0.302622 0.000025 -0.029434 -0.057043 0.808882 15 C 0.001230 0.137467 -0.000001 0.002195 -0.021953 -0.184925 16 C 0.004554 0.383239 -0.000169 -0.019680 0.021092 0.140452 17 C -0.000455 0.086556 -0.000137 -0.005468 0.007046 -0.119485 18 C 0.000886 -0.275201 -0.003922 0.002797 -0.014964 -0.125428 19 C -0.000003 -0.002333 -0.304326 -0.000188 0.000073 0.000906 20 C 0.000079 -0.227147 0.032458 -0.000941 0.000356 0.007243 21 C -0.000074 -0.109970 0.001289 -0.000769 0.000407 -0.008972 22 C -0.000014 -0.032462 -0.056070 -0.000191 0.000264 0.004663 23 C 0.000003 0.017773 0.633969 -0.000104 -0.000092 0.005827 24 C 0.000004 0.049100 -0.033655 -0.000537 0.001060 -0.005432 25 C -0.000046 0.132320 0.003836 0.003630 -0.000777 0.041024 26 C -0.014162 0.041973 -0.000003 0.049259 0.225013 -1.933869 27 C -0.011903 -0.022796 0.000000 0.040221 0.012909 -1.571486 28 C 0.017623 -0.002560 0.000000 0.020005 -0.153767 0.266645 29 C -0.008346 0.000906 -0.000000 0.001825 0.071001 -0.322482 30 C 0.001897 -0.006548 0.000000 -0.003839 -0.007246 -0.563186 31 C -0.005626 0.003023 -0.000000 -0.004133 0.009658 -0.900844 32 H -0.024235 0.000218 0.000000 0.413258 -0.038990 0.053705 33 H -0.009929 0.000023 0.000000 -0.035157 0.374214 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-0.012937 0.000658 2 F -0.025906 0.001650 -0.003486 -0.001385 0.000408 0.003152 3 F -0.001702 -0.000150 0.000050 0.000881 -0.000249 -0.001516 4 O 0.000153 0.004404 0.002884 -0.013442 0.000002 0.005662 5 N -0.001802 0.028066 -0.091173 -0.002597 -0.000311 0.001481 6 N 0.000291 -0.020269 0.044890 0.001864 0.000488 -0.001950 7 N 0.000184 -0.006361 0.005629 -0.000047 0.000064 0.000220 8 N -0.000173 0.017606 -0.045868 -0.017568 0.012917 0.008969 9 N -0.000000 -0.000000 -0.000005 0.000001 0.000000 -0.000000 10 C -0.000215 0.006389 -0.034446 -0.001549 0.000284 0.001107 11 C 0.000700 0.038202 0.021098 0.005562 -0.001024 -0.009259 12 C 0.005132 0.430116 0.194211 -0.021944 -0.031229 0.020022 13 C 0.009181 -0.169827 -0.084413 -0.016479 -0.008380 0.009010 14 C -0.002416 0.026559 0.098836 0.009468 -0.109735 -0.162584 15 C 0.003604 0.010431 -0.081161 0.316162 0.557126 0.516529 16 C -0.003281 -0.012340 0.263258 0.042922 0.002090 -0.098697 17 C -0.000062 -0.006950 0.069165 -0.009319 0.020713 -0.009894 18 C -0.000559 0.004020 -0.110448 -0.013878 -0.050269 0.004194 19 C 0.000000 0.000067 0.001538 0.000037 0.000004 -0.000008 20 C -0.000021 -0.001338 0.006322 -0.002215 -0.003950 0.002731 21 C -0.000014 -0.000794 0.000616 0.002176 -0.002272 0.000182 22 C -0.000001 -0.000134 -0.000893 0.000667 -0.000238 0.000075 23 C 0.000001 -0.000034 0.004735 0.001077 -0.000196 -0.000139 24 C 0.000007 0.000503 0.005784 0.000029 0.001998 -0.001610 25 C 0.000028 0.000533 -0.014436 0.007263 0.001271 -0.002291 26 C -0.006411 0.004853 -0.088432 0.041919 0.023450 0.013642 27 C 0.010929 -0.020033 0.014872 0.011258 -0.002665 0.031484 28 C -0.002971 -0.005092 0.004940 -0.009198 -0.009559 -0.004820 29 C -0.113863 0.007797 -0.001544 -0.001947 0.003031 0.011559 30 C 0.385780 0.037170 -0.014574 0.001891 0.004454 0.014146 31 C -0.015926 0.028845 -0.037409 -0.004981 0.018898 0.055252 32 H -0.000045 0.002255 -0.005781 -0.000143 0.000016 0.000039 33 H -0.000348 -0.025157 0.020230 0.000229 -0.000275 -0.000549 34 H 0.000168 -0.010411 0.039775 0.013488 -0.000781 -0.005865 35 H -0.006163 -0.028690 0.027593 0.008326 -0.033879 -0.017227 36 H -0.000003 -0.000867 -0.001011 -0.000677 0.001298 -0.000440 37 H 0.000000 0.000230 0.000268 0.000373 -0.000371 0.000021 38 H 0.000000 -0.000009 -0.000129 -0.000039 0.000031 -0.000000 39 H -0.000000 -0.000007 0.000019 0.000283 -0.000045 -0.000024 40 H 0.000002 0.001114 -0.005764 -0.008154 0.002259 0.001186 41 H 0.001376 0.001311 -0.007336 -0.002896 0.000007 -0.000295 42 H -0.000627 -0.000024 -0.000283 -0.000141 0.000092 -0.000713 43 H 0.699011 -0.002974 0.000812 0.000329 0.000216 -0.001869 44 H -0.002974 0.768483 -0.126873 -0.003856 0.001685 0.004044 45 H 0.000812 -0.126873 0.877461 0.009590 -0.004867 -0.007477 46 H 0.000329 -0.003856 0.009590 0.681854 -0.028168 -0.050936 47 H 0.000216 0.001685 -0.004867 -0.028168 0.621899 -0.006859 48 H -0.001869 0.004044 -0.007477 -0.050936 -0.006859 0.651142 Mulliken charges: 1 1 S -0.797812 2 F -0.304326 3 F -0.308963 4 O -0.541483 5 N 0.490840 6 N -0.377443 7 N -0.466764 8 N -0.018923 9 N -0.339228 10 C 0.365808 11 C 0.228772 12 C -0.520506 13 C 0.009952 14 C -0.075172 15 C -0.459222 16 C 1.227762 17 C 0.730635 18 C -0.339906 19 C -0.834189 20 C 0.847843 21 C -0.213395 22 C -0.354762 23 C 1.248393 24 C -0.528159 25 C 0.016917 26 C 0.549910 27 C -0.308917 28 C -0.072303 29 C 0.176920 30 C -0.377146 31 C 0.202282 32 H -0.017280 33 H 0.008389 34 H 0.569822 35 H 0.087258 36 H 0.006567 37 H 0.006889 38 H 0.045303 39 H 0.057993 40 H -0.048214 41 H -0.000137 42 H 0.068947 43 H 0.068373 44 H 0.017716 45 H 0.151092 46 H 0.057789 47 H 0.033560 48 H 0.028516 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.797812 2 F -0.304326 3 F -0.308963 4 O 0.028339 5 N 0.490840 6 N -0.377443 7 N -0.466764 8 N -0.018923 9 N -0.339228 10 C 0.348528 11 C 0.237162 12 C -0.351698 13 C 0.009952 14 C 0.012086 15 C -0.339357 16 C 1.227762 17 C 0.737202 18 C -0.339906 19 C -0.834189 20 C 0.847843 21 C -0.206506 22 C -0.309458 23 C 1.248393 24 C -0.470166 25 C -0.031297 26 C 0.549910 27 C -0.309054 28 C -0.072303 29 C 0.245867 30 C -0.308772 31 C 0.202282 Electronic spatial extent (au): = 99919.3085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2862 Y= 0.9081 Z= -3.2293 Tot= 12.7359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5803 YY= -195.3453 ZZ= -237.3691 XY= -100.0925 XZ= -92.1841 YZ= -5.0334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5179 YY= 16.7529 ZZ= -25.2709 XY= -100.0925 XZ= -92.1841 YZ= -5.0334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.4068 YYY= -5136.2603 ZZZ= -3981.2490 XYY= -1033.2857 XXY= -1695.6586 XXZ= -1226.4841 XZZ= -1026.1548 YZZ= -1561.3921 YYZ= -1196.5209 XYZ= -575.4730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4163.0026 YYYY= -94594.0515 ZZZZ= -60051.8048 XXXY= -2299.9613 XXXZ= -2922.8021 YYYX= -12049.6030 YYYZ= -27325.2696 ZZZX= -12731.5282 ZZZY= -24128.1830 XXYY= -16312.8854 XXZZ= -11062.3815 YYZZ= -21710.0267 XXYZ= -8498.8702 YYXZ= -5095.3526 ZZXY= -5550.1232 N-N= 3.122959301793D+03 E-N=-1.045219003047D+04 KE= 1.788238505066D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE TD-FC\6-311++G(2d,3p)\C 22H17F2N5O1S1\JACOL\27-Feb-2024\0\\# PBE1PBE/6-311++G(2d,3p) TD=(NStat es=10) nosymm scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian inpu t\\0,1\S,0,-2.964489,7.97663,6.695423\F,0,-1.994689,10.815158,2.800201 \F,0,2.387075,9.360044,-0.035989\O,0,1.081034,8.426379,4.47969\N,0,1.1 11801,11.204133,5.090489\N,0,2.122536,10.931643,5.940626\N,0,2.691101, 12.62326,4.552739\N,0,-0.489727,7.380864,6.490459\N,0,3.765536,4.21235 2,11.970362\C,0,3.042676,11.807426,5.578793\C,0,1.467793,12.209656,4.2 71996\C,0,-0.110349,10.433934,5.116217\C,0,-0.055248,9.193683,4.184282 \C,0,-1.352903,8.342864,4.37906\C,0,-1.36616,7.118963,3.456169\C,0,-1. 476038,7.894209,5.808496\C,0,-2.183964,7.277356,8.050533\C,0,-0.864696 ,7.031785,7.769193\C,0,2.980425,4.692418,11.260084\C,0,0.122872,6.4371 69,8.67938\C,0,-0.115383,6.360279,10.059254\C,0,0.815467,5.786632,10.9 08686\C,0,2.015173,5.282115,10.387268\C,0,2.268685,5.360138,9.011574\C ,0,1.328049,5.933148,8.170866\C,0,0.069022,9.646631,2.734899\C,0,1.185 423,9.289385,1.97835\C,0,1.299989,9.71985,0.665842\C,0,0.336209,10.505 67,0.054437\C,0,-0.782281,10.869043,0.796883\C,0,-0.89495,10.438597,2. 108466\H,0,4.000107,11.862391,6.079607\H,0,0.813055,12.606183,3.508454 \H,0,0.897912,7.979764,5.32948\H,0,-2.211506,8.977338,4.142493\H,0,-2. 733959,7.070006,8.957329\H,0,-1.029269,6.766958,10.479615\H,0,0.623748 ,5.734119,11.974932\H,0,3.197066,4.969499,8.608824\H,0,1.518899,5.9872 51,7.104934\H,0,1.958327,8.675354,2.423475\H,0,0.459789,10.823367,-0.9 74723\H,0,-1.569053,11.481934,0.37109\H,0,-0.941551,11.084405,4.839246 \H,0,-0.251308,10.109638,6.148737\H,0,-0.485287,6.498879,3.638159\H,0, -2.260635,6.517198,3.635756\H,0,-1.365683,7.427311,2.407829\\Version=E S64L-G16RevA.03\HF=-1794.1459599\RMSD=8.326e-09\PG=C01 [X(C22H17F2N5O1 S1)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 1 days 6 hours 37 minutes 5.0 seconds. Elapsed time: 0 days 7 hours 39 minutes 56.2 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 27 20:01:46 2024.