Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_M06L_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_carbontetrachloride_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-29546.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 29548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=carbo ntetrachloride) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=11,74=-53/1,2,8,3; 4//1; 5/5=2,38=5,53=11/2; 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 -2.93777 8.03247 6.70299 F -2.02575 10.80018 2.87981 F 2.34346 9.52345 -0.07792 O 1.11449 8.39578 4.41068 N 1.13757 11.17285 5.04543 N 2.19685 10.90203 5.85241 N 2.70717 12.56157 4.38022 N -0.47309 7.34403 6.49848 N 3.68365 4.16882 12.06073 C 3.10045 11.76495 5.40885 C 1.46686 12.15279 4.17636 C -0.06919 10.38184 5.12895 C -0.0388 9.1655 4.16866 C -1.32518 8.30212 4.37656 C -1.31678 7.07958 3.45894 C -1.44804 7.873 5.80863 C -2.16855 7.3407 8.06853 C -0.85697 7.03813 7.78699 C 2.91194 4.6605 11.33348 C 0.10825 6.43384 8.70673 C -0.19412 6.25695 10.06613 C 0.71824 5.67678 10.92925 C 1.96934 5.25836 10.44836 C 2.28434 5.43444 9.09283 C 1.3625 6.01504 8.23761 C 0.05322 9.65416 2.73215 C 1.1666 9.34642 1.9487 C 1.2585 9.83505 0.65411 C 0.27533 10.63315 0.08842 C -0.83985 10.94732 0.85789 C -0.92945 10.45763 2.15076 H 4.08364 11.82323 5.85502 H 0.77593 12.53199 3.43472 H 1.00129 7.99339 5.28939 H -2.191 8.92613 4.13458 H -2.71726 7.18157 8.98557 H -1.1516 6.58669 10.4579 H 0.47561 5.54673 11.97856 H 3.25095 5.11246 8.72004 H 1.60467 6.14545 7.18851 H 1.95867 8.73443 2.36108 H 0.38473 10.99759 -0.92636 H -1.63941 11.56816 0.46994 H -0.92911 11.02072 4.91362 H -0.14504 10.03557 6.16234 H -0.42803 6.47305 3.64766 H -2.20181 6.46134 3.62626 H -1.30683 7.38508 2.40943 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937766 8.032468 6.702990 2 9 0 -2.025751 10.800184 2.879814 3 9 0 2.343455 9.523447 -0.077920 4 8 0 1.114490 8.395783 4.410676 5 7 0 1.137574 11.172850 5.045432 6 7 0 2.196849 10.902027 5.852414 7 7 0 2.707172 12.561571 4.380216 8 7 0 -0.473089 7.344035 6.498479 9 7 0 3.683654 4.168823 12.060726 10 6 0 3.100448 11.764953 5.408846 11 6 0 1.466864 12.152786 4.176362 12 6 0 -0.069191 10.381842 5.128950 13 6 0 -0.038802 9.165500 4.168656 14 6 0 -1.325178 8.302119 4.376562 15 6 0 -1.316783 7.079576 3.458941 16 6 0 -1.448036 7.873002 5.808627 17 6 0 -2.168546 7.340700 8.068532 18 6 0 -0.856971 7.038134 7.786994 19 6 0 2.911944 4.660503 11.333480 20 6 0 0.108248 6.433835 8.706725 21 6 0 -0.194122 6.256946 10.066135 22 6 0 0.718242 5.676782 10.929254 23 6 0 1.969335 5.258360 10.448357 24 6 0 2.284344 5.434436 9.092831 25 6 0 1.362502 6.015035 8.237609 26 6 0 0.053224 9.654162 2.732151 27 6 0 1.166603 9.346417 1.948696 28 6 0 1.258495 9.835049 0.654111 29 6 0 0.275332 10.633146 0.088423 30 6 0 -0.839854 10.947316 0.857885 31 6 0 -0.929450 10.457630 2.150755 32 1 0 4.083637 11.823227 5.855021 33 1 0 0.775934 12.531986 3.434717 34 1 0 1.001290 7.993391 5.289386 35 1 0 -2.190999 8.926131 4.134579 36 1 0 -2.717262 7.181574 8.985570 37 1 0 -1.151596 6.586690 10.457895 38 1 0 0.475614 5.546733 11.978564 39 1 0 3.250949 5.112456 8.720037 40 1 0 1.604665 6.145447 7.188510 41 1 0 1.958666 8.734433 2.361082 42 1 0 0.384731 10.997592 -0.926357 43 1 0 -1.639412 11.568163 0.469937 44 1 0 -0.929107 11.020722 4.913617 45 1 0 -0.145039 10.035574 6.162342 46 1 0 -0.428028 6.473048 3.647660 47 1 0 -2.201806 6.461344 3.626255 48 1 0 -1.306832 7.385079 2.409431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807151 0.000000 3 F 8.723248 5.428463 0.000000 4 O 4.669848 4.240966 4.788473 0.000000 5 N 5.405358 3.851676 5.515742 2.848780 0.000000 6 N 5.943242 5.164985 6.090225 3.087291 1.358907 7 N 7.600880 5.268230 5.407168 4.459972 2.198794 8 N 2.567177 5.239319 7.478755 2.825863 4.400614 9 N 9.352876 12.683115 13.334724 9.109943 10.234904 10 C 7.215697 5.796956 5.975114 4.036295 2.082194 11 C 6.539238 3.963449 5.077475 3.780759 1.350551 12 C 4.028136 3.010274 5.802517 2.421043 1.445320 13 C 4.013802 2.877720 4.882282 1.407523 2.486373 14 C 2.843487 2.995227 5.898552 2.441704 3.841046 15 C 3.749592 3.831572 5.646170 2.923917 5.029484 16 C 1.744881 4.180920 7.193803 2.965486 4.261085 17 C 1.713169 6.237885 9.564895 5.027070 5.895332 18 C 2.548229 6.292812 8.847394 4.138767 5.346985 19 C 8.187227 11.555993 12.417385 8.068976 9.224890 20 C 3.981053 7.587611 9.576630 4.828851 6.076417 21 C 4.689435 8.697073 10.954961 6.186381 7.151712 22 C 6.064401 9.928355 11.772681 7.074026 8.062380 23 C 6.767798 10.195851 11.363690 6.857680 8.053857 24 C 6.303296 9.271987 10.041224 5.662218 7.115189 25 C 4.991733 7.942536 9.078505 4.513855 6.069896 26 C 5.229099 2.378510 3.627498 2.351010 2.972120 27 C 6.416823 3.629262 2.350211 2.639653 3.595341 28 C 7.579369 4.083076 1.345401 4.025420 4.592171 29 C 7.800001 3.621429 2.352920 4.938811 5.060304 30 C 6.860235 2.348658 3.610622 4.790836 4.636447 31 C 5.535123 1.360421 4.068365 3.679150 3.628124 32 H 8.024276 6.871906 6.596742 4.759132 3.123734 33 H 6.687215 3.340134 4.883344 4.263249 2.138326 34 H 4.185208 4.779864 5.740248 0.973070 3.191715 35 H 2.820112 2.261375 6.217975 3.359130 4.117863 36 H 2.445979 7.131114 10.641526 6.089851 6.805493 37 H 4.402271 8.714642 11.482305 6.706476 7.454389 38 H 6.757346 10.800131 12.832065 8.111608 8.953195 39 H 7.134083 9.710923 9.883544 5.823683 7.395773 40 H 4.942697 7.308307 8.047217 3.608413 5.485047 41 H 6.581791 4.517963 2.592168 2.242354 3.718307 42 H 8.833905 4.509582 2.594137 5.982130 6.021607 43 H 7.282706 2.558624 4.510459 5.759982 5.366850 44 H 4.020725 2.321125 6.153612 3.364453 2.076461 45 H 3.479089 3.859624 6.737637 2.709919 2.045967 46 H 4.250367 4.676154 5.555718 2.580400 5.147137 47 H 3.532190 4.406098 6.614891 3.918570 5.946748 48 H 4.638287 3.521512 4.907558 3.299895 5.222148 6 7 8 9 10 6 N 0.000000 7 N 2.276375 0.000000 8 N 4.495028 6.467131 0.000000 9 N 9.278457 11.418492 7.635383 0.000000 10 C 1.325853 1.359171 5.788090 10.113794 0.000000 11 C 2.215045 1.321751 5.681525 11.437702 2.082793 12 C 2.434939 3.608325 3.356637 10.036681 3.469575 13 C 3.293737 4.372463 2.989049 10.055259 4.260295 14 C 4.619777 5.865389 2.479216 10.060761 5.713405 15 C 5.717119 6.862451 3.165525 10.366656 6.728062 16 C 4.739419 6.425635 1.306225 8.896287 5.999651 17 C 6.053999 8.039515 2.310769 7.761872 7.376330 18 C 5.291322 7.403891 1.378844 6.864037 6.607539 19 C 8.337270 10.526951 6.483597 1.168834 9.252569 20 C 5.698604 7.938654 2.458204 5.400290 6.946228 21 C 6.711853 8.971927 3.740021 4.834852 7.929860 22 C 7.433960 9.708041 4.881677 3.513949 8.556614 23 C 7.281856 9.523845 5.090875 2.593398 8.307337 24 C 6.356297 8.554740 4.240362 3.516852 7.369750 25 C 5.501634 7.716525 2.856608 4.838643 6.639572 26 C 3.986018 4.267621 4.449598 11.414520 4.572276 27 C 4.326701 4.315421 5.234372 11.635986 4.643459 28 C 5.388998 4.839054 6.584844 12.965276 5.452048 29 C 6.081786 5.296429 7.243425 14.026410 6.129369 30 C 5.845420 5.253002 6.703316 13.853293 6.075011 31 C 4.865543 4.756268 5.367070 12.611001 5.344561 32 H 2.099663 2.148222 6.421912 9.862082 1.081263 33 H 3.243613 2.150471 6.153172 12.361447 3.144661 34 H 3.194765 4.960332 2.014290 8.226387 4.318034 35 H 5.109631 6.104821 3.322990 10.952960 6.138573 36 H 6.914255 8.920658 3.353853 7.713947 8.224723 37 H 7.144555 9.355612 4.087899 5.638687 8.389707 38 H 8.316943 10.579352 5.844798 3.492407 9.418981 39 H 6.546260 8.638232 4.876856 3.498268 7.432520 40 H 4.976031 7.090041 2.495960 5.654001 6.081399 41 H 4.116381 4.391372 4.996468 10.858337 4.447087 42 H 7.017453 5.999957 8.319406 15.039259 6.935327 43 H 6.643169 5.930424 7.452978 14.745564 6.848198 44 H 3.266042 3.985130 4.029611 10.922786 4.127523 45 H 2.516195 4.206155 2.732213 9.157980 3.753890 46 H 5.600605 6.887396 2.981244 9.643395 6.599710 47 H 6.635029 7.866339 3.466594 10.537295 7.708424 48 H 6.041427 6.840489 4.173383 11.331229 6.899558 11 12 13 14 15 11 C 0.000000 12 C 2.530441 0.000000 13 C 3.345290 1.550024 0.000000 14 C 4.760590 2.543391 1.563143 0.000000 15 C 5.831024 3.905173 2.547157 1.528630 0.000000 16 C 5.429317 2.942355 2.519126 1.500015 2.483501 17 C 7.177838 4.721968 4.803617 3.907203 4.694892 18 C 6.678064 4.343521 4.276384 3.667141 4.352607 19 C 10.461687 8.950814 8.963069 8.922627 9.259720 20 C 7.421349 5.330921 5.298838 4.929047 5.476032 21 C 8.497601 6.434763 6.577543 6.150875 6.752192 22 C 9.386193 7.510071 7.645257 7.348859 7.868592 23 C 9.333997 7.661707 7.663746 7.548840 7.935196 24 C 8.365176 6.762271 6.600405 6.595108 6.885878 25 C 7.360476 5.548199 5.333429 5.230876 5.580993 26 C 3.213603 2.507818 1.520134 2.536158 3.005601 27 C 3.595603 3.565572 2.532579 3.632363 3.686002 28 C 4.221561 4.699566 3.805693 4.783501 4.700187 29 C 4.521095 5.058534 4.347524 5.136483 5.150056 30 C 4.217392 4.376720 3.844185 4.428735 4.685335 31 C 3.566365 3.100876 2.556321 3.123627 3.643162 32 H 3.126341 4.455418 5.186699 6.621127 7.576804 33 H 1.082227 2.864923 3.540578 4.815965 5.840276 34 H 4.330837 2.622283 1.926569 2.518137 3.091771 35 H 4.877808 2.758611 2.165736 1.094346 2.151861 36 H 8.083832 5.668114 5.857710 4.943326 5.702225 37 H 8.791781 6.631171 6.887895 6.321031 7.018232 38 H 10.271167 8.401923 8.622921 8.284047 8.840038 39 H 8.567041 7.189274 6.925655 7.069700 7.239673 40 H 6.721618 4.999062 4.576158 4.598072 4.828782 41 H 3.901570 3.806213 2.728190 3.877201 3.830458 42 H 5.342586 6.103436 5.430939 6.189533 6.121833 43 H 4.871172 5.057604 4.692043 5.101716 5.402374 44 H 2.750598 1.092699 2.188483 2.799304 4.218887 45 H 3.320382 1.092499 2.177866 2.754379 4.173642 46 H 6.010787 4.195433 2.769879 2.163718 1.092418 47 H 6.793693 4.709187 3.505031 2.172531 1.092461 48 H 5.791931 4.231800 2.805828 2.170462 1.093116 16 17 18 19 20 16 C 0.000000 17 C 2.430977 0.000000 18 C 2.227173 1.375150 0.000000 19 C 7.736509 6.607172 5.695210 0.000000 20 C 3.590570 2.532486 1.463807 4.231461 0.000000 21 C 4.723379 3.010530 2.498821 3.715163 1.403821 22 C 5.978040 4.391571 3.769400 2.451234 2.425872 23 C 6.327865 5.207856 4.270650 1.424566 2.806897 24 C 5.537442 4.950885 3.760973 2.452216 2.425545 25 C 4.153447 3.775483 2.485125 3.717519 1.403074 26 C 3.858888 6.226181 5.763983 10.348515 6.787420 27 C 4.889413 7.252483 6.596116 10.633822 7.434662 28 C 6.143612 8.540493 7.948330 11.981600 8.816797 29 C 6.580967 8.971894 8.571710 13.002903 9.588392 30 C 5.859278 8.171079 7.955787 12.780379 9.103554 31 C 4.508798 6.802257 6.592829 11.518916 7.761990 32 H 6.797487 8.005153 7.144175 9.093459 7.278838 33 H 5.682220 7.555902 7.196604 11.353997 8.088716 34 H 2.506652 4.265855 3.256332 7.161691 3.861081 35 H 2.112702 4.241472 4.322534 9.801009 5.692328 36 H 3.490268 1.080449 2.217621 6.599730 2.936047 37 H 4.833029 2.704029 2.724760 4.581397 2.162676 38 H 6.868776 5.049579 4.644278 2.671562 3.409815 39 H 6.178785 5.895800 4.631826 2.673812 3.409221 40 H 3.769285 4.054650 2.686024 4.592909 2.151141 41 H 4.922728 7.179927 6.343955 9.899978 6.998856 42 H 7.647359 10.039926 9.650990 14.030292 10.663048 43 H 6.495572 8.711491 8.641337 13.654566 9.862064 44 H 3.313378 5.003225 4.911467 9.819404 6.041797 45 H 2.549438 3.871755 3.482957 8.060844 4.417076 46 H 2.769488 4.829734 4.199690 8.573947 5.087560 47 H 2.706233 4.528598 4.410557 9.423098 5.581065 48 H 3.436938 5.724504 5.407488 10.240119 6.524050 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413258 1.404127 0.000000 24 C 2.786869 2.425666 1.402742 0.000000 25 C 2.413526 2.788268 2.414169 1.385024 0.000000 26 C 8.086382 9.135332 9.084844 7.952499 6.728114 27 C 8.791429 9.711729 9.465771 8.221411 7.119474 28 C 10.173451 11.097821 10.834142 9.572343 8.491924 29 C 10.905331 11.928341 11.793481 10.589716 9.429641 30 C 10.354149 11.473389 11.499257 10.390707 9.145386 31 C 8.991090 10.130816 10.212030 9.151687 7.876515 32 H 8.186342 8.651735 8.286524 7.384952 6.842251 33 H 9.181113 10.157029 10.174526 9.201346 8.116803 34 H 5.221263 6.103680 5.918825 4.760323 3.568807 35 H 6.804074 8.074005 8.403851 7.536902 6.159278 36 H 2.896341 4.224334 5.272826 5.299062 4.308681 37 H 1.085801 2.132230 3.391867 3.872567 3.402521 38 H 2.147169 1.084819 2.157752 3.407575 3.873064 39 H 3.871738 3.407889 2.156597 1.084883 2.147933 40 H 3.395408 3.872797 3.398016 2.143348 1.084555 41 H 8.374979 9.181582 8.802682 7.504165 6.502623 42 H 11.985144 12.999145 12.838764 11.616426 10.476649 43 H 11.062771 12.233733 12.345264 11.285955 10.009268 44 H 7.055651 8.213364 8.499360 7.681060 6.430964 45 H 5.433235 6.516730 6.757387 5.971611 4.769082 46 H 6.426370 7.414148 7.312475 6.171350 4.948071 47 H 6.748676 7.904177 8.086202 7.145875 5.845346 48 H 7.818946 8.922252 8.937591 7.833862 6.555152 26 27 28 29 30 26 C 0.000000 27 C 1.395751 0.000000 28 C 2.409076 1.386779 0.000000 29 C 2.827904 2.431183 1.386929 0.000000 30 C 2.445958 2.789017 2.383638 1.390832 0.000000 31 C 1.396148 2.380979 2.722986 2.394894 1.385400 32 H 5.540883 5.468368 6.243696 7.012356 7.069608 33 H 3.049226 3.536768 3.903601 3.879933 3.429579 34 H 3.193187 3.608077 4.994360 5.877528 5.635041 35 H 2.744699 4.028426 4.983854 5.036672 4.080135 36 H 7.272863 8.323974 9.605248 10.001410 9.152308 37 H 8.399291 9.241028 10.605402 11.222116 10.548575 38 H 10.126477 10.747712 12.134488 12.933954 12.432468 39 H 8.167455 8.253604 9.556774 10.669446 10.611018 40 H 5.880237 6.155791 7.512081 8.503988 8.313268 41 H 2.148093 1.082567 2.148335 3.406421 3.871455 42 H 3.911442 3.406410 2.147754 1.083775 2.164638 43 H 3.412628 3.872545 3.381637 2.164730 1.084088 44 H 2.755223 3.998256 4.933033 4.988325 4.057378 45 H 3.457021 4.466560 5.687770 6.117703 5.426906 46 H 3.345033 3.699402 4.807156 5.519900 5.288811 47 H 4.009822 4.741733 5.673553 6.004698 5.444514 48 H 2.665078 3.190142 3.957828 4.294212 3.913425 31 32 33 34 35 31 C 0.000000 32 H 6.381025 0.000000 33 H 2.976549 4.159460 0.000000 34 H 4.432971 4.948581 4.908098 0.000000 35 H 2.805807 7.122088 4.721725 3.520553 0.000000 36 H 7.787394 8.808945 8.464118 5.305511 5.181944 37 H 9.167448 8.718683 9.401433 5.772972 6.821852 38 H 11.075962 9.482088 11.039985 7.141959 8.947584 39 H 9.444686 7.344122 9.439795 5.012995 8.073744 40 H 7.098988 6.337246 7.454236 2.717652 5.609435 41 H 3.369697 5.124818 4.119825 3.168703 4.516831 42 H 3.389284 7.768569 4.639652 6.931149 6.044701 43 H 2.135996 7.862409 3.943700 6.555867 4.551284 44 H 2.819659 5.163125 2.716290 3.610037 2.566434 45 H 4.109290 4.601288 3.810538 2.499327 3.086849 46 H 4.285912 7.338391 6.181068 2.655119 3.059865 47 H 4.445930 8.557101 6.764342 3.920841 2.516681 48 H 3.106429 7.786296 5.646218 3.740536 2.476435 36 37 38 39 40 36 H 0.000000 37 H 2.230008 0.000000 38 H 4.671742 2.457999 0.000000 39 H 6.322286 4.957410 4.302218 0.000000 40 H 4.793958 4.298901 4.957603 2.474449 0.000000 41 H 8.255878 8.935598 10.239963 7.431354 5.489283 42 H 11.064838 12.305184 14.009179 11.657742 9.533237 43 H 9.639498 11.171944 13.159766 11.560966 9.223292 44 H 5.875147 7.102757 9.047169 8.177366 5.946717 45 H 4.767836 5.599976 7.373150 6.504739 4.387206 46 H 5.851144 6.849508 8.430812 6.412105 4.095947 47 H 5.432005 6.913028 8.818512 7.582786 5.222899 48 H 6.728769 8.089456 9.905803 8.109373 5.731762 41 42 43 44 45 41 H 0.000000 42 H 4.290270 0.000000 43 H 4.955060 2.524350 0.000000 44 H 4.481270 5.985984 4.533268 0.000000 45 H 4.535209 7.173269 6.081567 1.773300 0.000000 46 H 3.530645 6.484883 6.125812 4.747111 4.369817 47 H 4.906845 6.927770 6.029779 4.905608 4.841193 48 H 3.533634 5.199915 4.622817 4.430748 4.739117 46 47 48 46 H 0.000000 47 H 1.773946 0.000000 48 H 1.771245 1.770572 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): 0.2372164 0.0717849 0.0647791 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.7398904842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.72D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3625. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3656 3466. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3625. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3656 3466. Error on total polarization charges = 0.00951 SCF Done: E(RM06L) = -1795.65344197 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.12597378D+03 Would need an additional 162347600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3625. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3656 3466. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3625. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3656 3466. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 3 New state 3 was old state 5 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 1 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 11 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 100 NMult 90 NNew 10 Iteration 5 Dimension 110 NMult 100 NNew 10 Iteration 6 Dimension 120 NMult 110 NNew 10 Iteration 7 Dimension 130 NMult 120 NNew 10 Iteration 8 Dimension 140 NMult 130 NNew 10 Iteration 9 Dimension 149 NMult 140 NNew 9 Iteration 10 Dimension 157 NMult 149 NNew 8 Iteration 11 Dimension 164 NMult 157 NNew 7 Iteration 12 Dimension 169 NMult 164 NNew 5 Iteration 13 Dimension 172 NMult 169 NNew 3 Iteration 14 Dimension 174 NMult 172 NNew 2 Iteration 15 Dimension 175 NMult 174 NNew 1 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3938 0.1994 -0.2434 0.2541 0.0223 2 -0.7980 0.5005 -0.7033 1.3819 0.1298 3 -1.4843 0.9875 -1.4085 5.1622 0.5002 4 0.3104 -0.2112 0.2815 0.2202 0.0225 5 -0.3109 -0.2045 0.5872 0.4832 0.0501 6 0.4558 -0.4422 0.7523 0.9693 0.1015 7 -0.0588 -0.0208 -0.1323 0.0214 0.0023 8 -0.0529 -0.0772 0.1590 0.0340 0.0037 9 -0.0108 -0.0424 -0.0218 0.0024 0.0003 10 -0.1076 -0.1119 0.0667 0.0286 0.0032 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0494 -0.0251 0.0305 0.0040 0.0202 2 0.1071 -0.0673 0.0945 0.0249 0.1179 3 0.2056 -0.1367 0.1952 0.0991 0.4545 4 -0.0454 0.0309 -0.0413 0.0047 0.0205 5 0.0466 0.0301 -0.0875 0.0107 0.0460 6 -0.0683 0.0662 -0.1128 0.0218 0.0924 7 0.0087 0.0031 0.0203 0.0005 0.0021 8 0.0080 0.0119 -0.0248 0.0008 0.0034 9 0.0017 0.0065 0.0033 0.0001 0.0002 10 0.0174 0.0183 -0.0108 0.0008 0.0030 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.7986 0.7818 -0.5956 2 2.2508 1.7257 -1.2878 3 4.5711 3.3431 -2.4703 4 -0.9768 -0.7008 0.5519 5 -1.7375 -0.0028 -0.8259 6 -2.4509 -1.2844 0.7815 7 0.3934 0.3866 -0.0118 8 -0.4857 0.1676 -0.1104 9 -0.1009 -0.0468 -0.0988 10 -0.3931 -0.0689 -0.3534 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0253 -0.5866 1.1264 0.5888 0.8556 -0.1038 2 0.0087 -1.6588 3.0724 1.2299 1.8998 0.0453 3 0.0567 -3.3982 6.3164 2.3063 3.7076 0.1405 4 -0.0154 0.7742 -1.3774 -0.4995 -0.8343 0.0117 5 -0.2747 1.0723 -1.4725 0.7264 0.7386 -1.2060 6 -0.1407 1.7401 -3.1705 -0.6841 -1.2896 -0.5138 7 0.0709 0.2674 0.8014 0.0387 0.2623 0.0984 8 -0.0570 0.4282 0.0549 0.1008 0.1072 -0.5153 9 -0.0688 0.1878 0.1348 0.0326 0.0160 0.1415 10 -0.1187 0.6565 -0.1138 0.4214 0.1991 0.0238 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 4.4024 -4.9373 9.4398 2.9683 88.81 2 15.6637 20.2485 -19.1674 5.5816 89.61 3 43.3807 89.0021 -128.9627 1.1400 89.98 4 4.5357 1.0294 -5.9986 -0.1445 90.00 5 -30.8598 -2.9851 -5.9867 -13.2772 92.52 6 -23.9752 83.2302 -85.7035 -8.8162 90.79 7 2.0547 7.1838 10.1119 6.4501 69.07 8 2.0859 -6.0789 7.6365 1.2145 86.81 9 -1.3305 -0.7827 -1.2945 -1.1359 136.21 10 -11.8064 4.0616 -10.2126 -5.9858 107.02 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) 1 222.4037 -110.2402 -102.5119 3.2172 2 1270.1560 -610.8464 -640.4294 6.2934 3 4797.8842 -2334.6352 -2460.5807 0.8894 4 214.3829 -104.6517 -109.8665 -0.0451 5 -381.9728 -0.4083 342.9550 -13.1420 6 789.9741 -401.6627 -415.8026 -9.1637 7 16.3607 5.6889 -1.1043 6.9817 8 -18.1576 9.1494 12.4133 1.1350 9 -0.7730 -1.4039 -1.5199 -1.2323 10 -29.9122 -5.4530 16.6764 -6.2296 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0194 -0.0050 -0.0074 0.0319 0.0212 2 -0.0855 -0.0337 -0.0664 0.1856 0.1237 3 -0.3052 -0.1350 -0.2749 0.7152 0.4768 4 -0.0141 -0.0065 -0.0116 0.0322 0.0215 5 -0.0145 -0.0061 -0.0514 0.0720 0.0480 6 -0.0311 -0.0293 -0.0849 0.1453 0.0968 7 -0.0005 -0.0001 -0.0027 0.0033 0.0022 8 -0.0004 -0.0009 -0.0039 0.0053 0.0035 9 0.0000 -0.0003 -0.0001 0.0004 0.0002 10 -0.0019 -0.0020 -0.0007 0.0046 0.0031 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.5849 eV 345.85 nm f=0.0223 =0.000 112 -> 114 0.62101 113 -> 114 0.33524 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.52169911 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 3.8350 eV 323.30 nm f=0.1298 =0.000 111 -> 114 0.58646 112 -> 114 -0.20687 113 -> 114 0.32578 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 3.9549 eV 313.49 nm f=0.5002 =0.000 109 -> 114 0.11451 111 -> 114 -0.39068 112 -> 114 -0.25553 113 -> 114 0.49031 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.1772 eV 296.81 nm f=0.0225 =0.000 109 -> 114 -0.10751 110 -> 114 0.69208 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.2350 eV 292.76 nm f=0.0501 =0.000 108 -> 114 0.16952 109 -> 114 -0.16936 112 -> 115 0.15007 113 -> 114 0.10127 113 -> 115 0.61336 113 -> 117 -0.12220 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.2744 eV 290.06 nm f=0.1015 =0.000 109 -> 114 0.66057 112 -> 115 0.10973 113 -> 115 0.13682 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 4.3664 eV 283.95 nm f=0.0023 =0.000 108 -> 114 -0.13174 112 -> 115 0.64902 113 -> 115 -0.10176 113 -> 116 -0.16781 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 4.4315 eV 279.78 nm f=0.0037 =0.000 108 -> 114 -0.27634 113 -> 116 0.63023 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 4.5294 eV 273.73 nm f=0.0003 =0.000 107 -> 114 0.69555 108 -> 114 -0.10476 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 4.5821 eV 270.58 nm f=0.0032 =0.000 108 -> 114 -0.17931 111 -> 115 0.62842 113 -> 116 -0.10256 113 -> 117 0.18847 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59173 -24.53850 -24.52731 -18.98110 -14.26864 Alpha occ. eigenvalues -- -14.20343 -14.20230 -14.17923 -14.17272 -10.15449 Alpha occ. eigenvalues -- -10.15057 -10.15021 -10.14128 -10.11908 -10.11664 Alpha occ. eigenvalues -- -10.11332 -10.10734 -10.10298 -10.09721 -10.09720 Alpha occ. eigenvalues -- -10.09696 -10.09618 -10.09164 -10.08685 -10.08573 Alpha occ. eigenvalues -- -10.08233 -10.08153 -10.07959 -10.07764 -10.07513 Alpha occ. eigenvalues -- -10.05985 -7.94875 -5.85978 -5.85571 -5.85220 Alpha occ. eigenvalues -- -1.22631 -1.21812 -1.04928 -1.02388 -0.95797 Alpha occ. eigenvalues -- -0.88038 -0.87771 -0.85627 -0.85321 -0.81890 Alpha occ. eigenvalues -- -0.80324 -0.79045 -0.77835 -0.75656 -0.74453 Alpha occ. eigenvalues -- -0.73685 -0.71667 -0.70909 -0.65179 -0.64080 Alpha occ. eigenvalues -- -0.62334 -0.61128 -0.60501 -0.59347 -0.58360 Alpha occ. eigenvalues -- -0.56964 -0.56785 -0.53983 -0.53590 -0.52285 Alpha occ. eigenvalues -- -0.51512 -0.51149 -0.49988 -0.49037 -0.47631 Alpha occ. eigenvalues -- -0.46687 -0.45785 -0.45295 -0.44800 -0.43798 Alpha occ. eigenvalues -- -0.43759 -0.43438 -0.42645 -0.42017 -0.41597 Alpha occ. eigenvalues -- -0.41358 -0.41150 -0.40668 -0.40510 -0.40082 Alpha occ. eigenvalues -- -0.38837 -0.38765 -0.38300 -0.37784 -0.36434 Alpha occ. eigenvalues -- -0.36140 -0.36009 -0.35599 -0.34854 -0.34280 Alpha occ. eigenvalues -- -0.33899 -0.33421 -0.33349 -0.32703 -0.32268 Alpha occ. eigenvalues -- -0.31211 -0.30793 -0.29218 -0.28133 -0.27590 Alpha occ. eigenvalues -- -0.27177 -0.26761 -0.26306 -0.25734 -0.25440 Alpha occ. eigenvalues -- -0.24320 -0.23413 -0.22478 Alpha virt. eigenvalues -- -0.10115 -0.07476 -0.06223 -0.05599 -0.04334 Alpha virt. eigenvalues -- -0.03375 -0.03102 -0.01496 -0.01346 -0.00657 Alpha virt. eigenvalues -- -0.00445 -0.00156 0.00109 0.00342 0.00864 Alpha virt. eigenvalues -- 0.01080 0.01423 0.01831 0.02015 0.02142 Alpha virt. eigenvalues -- 0.02377 0.02740 0.03518 0.03787 0.03927 Alpha virt. eigenvalues -- 0.04372 0.04590 0.04876 0.05073 0.05489 Alpha virt. eigenvalues -- 0.05656 0.05851 0.06352 0.06478 0.06802 Alpha virt. eigenvalues -- 0.07043 0.07225 0.07513 0.07618 0.07991 Alpha virt. eigenvalues -- 0.08374 0.08467 0.09051 0.09167 0.09244 Alpha virt. eigenvalues -- 0.09698 0.09793 0.09926 0.10101 0.10222 Alpha virt. eigenvalues -- 0.10600 0.10740 0.10964 0.11316 0.11497 Alpha virt. eigenvalues -- 0.11650 0.11872 0.12038 0.12103 0.12280 Alpha virt. eigenvalues -- 0.12353 0.12701 0.12724 0.12901 0.13188 Alpha virt. eigenvalues -- 0.13216 0.13388 0.13745 0.13800 0.13902 Alpha virt. eigenvalues -- 0.14051 0.14272 0.14729 0.14831 0.14975 Alpha virt. eigenvalues -- 0.15062 0.15282 0.15642 0.15817 0.16052 Alpha virt. eigenvalues -- 0.16215 0.16494 0.16777 0.16884 0.16973 Alpha virt. eigenvalues -- 0.17137 0.17467 0.17695 0.17818 0.17998 Alpha virt. eigenvalues -- 0.18348 0.18585 0.18839 0.19100 0.19270 Alpha virt. eigenvalues -- 0.19464 0.19525 0.19713 0.20053 0.20272 Alpha virt. eigenvalues -- 0.20539 0.20804 0.20889 0.21396 0.21487 Alpha virt. eigenvalues -- 0.21809 0.21884 0.22200 0.22442 0.22491 Alpha virt. eigenvalues -- 0.22803 0.23177 0.23423 0.23547 0.23721 Alpha virt. eigenvalues -- 0.23799 0.24009 0.24156 0.24464 0.24832 Alpha virt. eigenvalues -- 0.25088 0.25173 0.25293 0.25643 0.25819 Alpha virt. eigenvalues -- 0.25907 0.26118 0.26299 0.26660 0.26669 Alpha virt. eigenvalues -- 0.26978 0.27169 0.27317 0.27384 0.27559 Alpha virt. eigenvalues -- 0.27789 0.28149 0.28349 0.28574 0.28822 Alpha virt. eigenvalues -- 0.29051 0.29120 0.29581 0.29694 0.29773 Alpha virt. eigenvalues -- 0.30141 0.30335 0.30553 0.30756 0.31326 Alpha virt. eigenvalues -- 0.31505 0.31634 0.31916 0.32077 0.32247 Alpha virt. eigenvalues -- 0.32775 0.33120 0.33503 0.33841 0.34089 Alpha virt. eigenvalues -- 0.34265 0.34534 0.34778 0.35176 0.35368 Alpha virt. eigenvalues -- 0.35769 0.36102 0.36480 0.36765 0.36919 Alpha virt. eigenvalues -- 0.37403 0.37768 0.37843 0.38144 0.38485 Alpha virt. eigenvalues -- 0.38744 0.39111 0.39474 0.39780 0.39821 Alpha virt. eigenvalues -- 0.40135 0.40383 0.40831 0.40954 0.41590 Alpha virt. eigenvalues -- 0.42076 0.42386 0.42667 0.42704 0.43020 Alpha virt. eigenvalues -- 0.43244 0.43482 0.43959 0.44126 0.44712 Alpha virt. eigenvalues -- 0.45077 0.45087 0.45223 0.45563 0.45913 Alpha virt. eigenvalues -- 0.46643 0.46800 0.47167 0.47621 0.47690 Alpha virt. eigenvalues -- 0.48051 0.48236 0.48334 0.48747 0.49327 Alpha virt. eigenvalues -- 0.49474 0.49619 0.50107 0.50255 0.51052 Alpha virt. eigenvalues -- 0.51175 0.51554 0.51634 0.52070 0.52730 Alpha virt. eigenvalues -- 0.52840 0.53385 0.53863 0.53993 0.54289 Alpha virt. eigenvalues -- 0.54467 0.54674 0.55799 0.55852 0.56002 Alpha virt. eigenvalues -- 0.56509 0.56825 0.57241 0.57364 0.58014 Alpha virt. eigenvalues -- 0.58184 0.58563 0.58840 0.59427 0.59557 Alpha virt. eigenvalues -- 0.60111 0.60336 0.60494 0.60945 0.61522 Alpha virt. eigenvalues -- 0.61568 0.61709 0.62353 0.62395 0.62828 Alpha virt. eigenvalues -- 0.63325 0.63483 0.63811 0.64114 0.64253 Alpha virt. eigenvalues -- 0.64534 0.65085 0.65156 0.65424 0.66080 Alpha virt. eigenvalues -- 0.66352 0.66767 0.67583 0.67653 0.67890 Alpha virt. eigenvalues -- 0.68091 0.68553 0.68762 0.69235 0.69985 Alpha virt. eigenvalues -- 0.70463 0.70519 0.70751 0.71206 0.71556 Alpha virt. eigenvalues -- 0.71570 0.72261 0.72489 0.72704 0.72960 Alpha virt. eigenvalues -- 0.73249 0.73375 0.73960 0.74516 0.74786 Alpha virt. eigenvalues -- 0.75072 0.75131 0.75799 0.75898 0.76037 Alpha virt. eigenvalues -- 0.76701 0.76869 0.76902 0.77407 0.78087 Alpha virt. eigenvalues -- 0.78214 0.78541 0.79089 0.79391 0.79632 Alpha virt. eigenvalues -- 0.79914 0.80496 0.80960 0.81031 0.81200 Alpha virt. eigenvalues -- 0.81411 0.81940 0.82242 0.82562 0.82720 Alpha virt. eigenvalues -- 0.83416 0.83912 0.84190 0.84566 0.84846 Alpha virt. eigenvalues -- 0.85299 0.85446 0.86196 0.86360 0.86650 Alpha virt. eigenvalues -- 0.86916 0.87203 0.87571 0.87665 0.88120 Alpha virt. eigenvalues -- 0.88346 0.88434 0.88532 0.89066 0.89426 Alpha virt. eigenvalues -- 0.90023 0.90207 0.90959 0.91264 0.91503 Alpha virt. eigenvalues -- 0.91758 0.91768 0.92520 0.92751 0.93040 Alpha virt. eigenvalues -- 0.93395 0.93830 0.94092 0.94489 0.94730 Alpha virt. eigenvalues -- 0.95025 0.95559 0.95968 0.96320 0.96607 Alpha virt. eigenvalues -- 0.96839 0.97053 0.97926 0.98069 0.98598 Alpha virt. eigenvalues -- 0.98904 0.99406 0.99695 1.00273 1.00541 Alpha virt. eigenvalues -- 1.00994 1.01317 1.01428 1.01947 1.02379 Alpha virt. eigenvalues -- 1.02841 1.03400 1.04167 1.04490 1.04950 Alpha virt. eigenvalues -- 1.05162 1.05591 1.06040 1.06254 1.07066 Alpha virt. eigenvalues -- 1.07639 1.08527 1.08914 1.09033 1.09703 Alpha virt. eigenvalues -- 1.10148 1.10611 1.10874 1.11300 1.11788 Alpha virt. eigenvalues -- 1.12637 1.13232 1.14033 1.14481 1.15195 Alpha virt. eigenvalues -- 1.15448 1.16033 1.16472 1.16910 1.17248 Alpha virt. eigenvalues -- 1.17619 1.18321 1.18852 1.19618 1.19848 Alpha virt. eigenvalues -- 1.20178 1.20611 1.21335 1.21887 1.22219 Alpha virt. eigenvalues -- 1.22580 1.23835 1.24127 1.24578 1.24953 Alpha virt. eigenvalues -- 1.25870 1.26336 1.27022 1.27505 1.28039 Alpha virt. eigenvalues -- 1.28634 1.28881 1.29731 1.30625 1.30777 Alpha virt. eigenvalues -- 1.31565 1.32233 1.32977 1.33678 1.34102 Alpha virt. eigenvalues -- 1.34503 1.34927 1.35697 1.35722 1.36350 Alpha virt. eigenvalues -- 1.37355 1.38696 1.39178 1.39801 1.39837 Alpha virt. eigenvalues -- 1.40136 1.41273 1.41502 1.42175 1.42489 Alpha virt. eigenvalues -- 1.42982 1.43359 1.44336 1.44477 1.45002 Alpha virt. eigenvalues -- 1.45422 1.46001 1.46805 1.47160 1.47489 Alpha virt. eigenvalues -- 1.48098 1.48835 1.49400 1.50017 1.50055 Alpha virt. eigenvalues -- 1.50346 1.51519 1.52215 1.52429 1.53341 Alpha virt. eigenvalues -- 1.53545 1.53867 1.54857 1.57200 1.57454 Alpha virt. eigenvalues -- 1.57666 1.58194 1.58809 1.59122 1.60036 Alpha virt. eigenvalues -- 1.60125 1.61431 1.62874 1.63881 1.64260 Alpha virt. eigenvalues -- 1.65289 1.65391 1.67539 1.67794 1.68763 Alpha virt. eigenvalues -- 1.68989 1.69197 1.69907 1.71650 1.72477 Alpha virt. eigenvalues -- 1.73140 1.74012 1.74147 1.75390 1.75680 Alpha virt. eigenvalues -- 1.77577 1.78531 1.79552 1.80310 1.80824 Alpha virt. eigenvalues -- 1.81408 1.81755 1.82562 1.83466 1.84397 Alpha virt. eigenvalues -- 1.85631 1.86273 1.86743 1.87672 1.88337 Alpha virt. eigenvalues -- 1.89704 1.90198 1.90860 1.90987 1.92024 Alpha virt. eigenvalues -- 1.92724 1.92922 1.95108 1.95687 1.97336 Alpha virt. eigenvalues -- 1.97506 1.99635 2.00616 2.01280 2.02217 Alpha virt. eigenvalues -- 2.02631 2.03890 2.04391 2.05416 2.07525 Alpha virt. eigenvalues -- 2.07787 2.08484 2.08683 2.09256 2.10163 Alpha virt. eigenvalues -- 2.10545 2.11530 2.12438 2.12991 2.13644 Alpha virt. eigenvalues -- 2.14662 2.15029 2.16568 2.18412 2.19040 Alpha virt. eigenvalues -- 2.19652 2.20265 2.21546 2.22388 2.23424 Alpha virt. eigenvalues -- 2.24329 2.26057 2.28281 2.29050 2.29828 Alpha virt. eigenvalues -- 2.31327 2.32013 2.32966 2.34980 2.35354 Alpha virt. eigenvalues -- 2.36842 2.38769 2.39958 2.40146 2.41272 Alpha virt. eigenvalues -- 2.42012 2.42669 2.43487 2.44586 2.46717 Alpha virt. eigenvalues -- 2.47544 2.49744 2.49812 2.51411 2.51559 Alpha virt. eigenvalues -- 2.52377 2.53321 2.53715 2.55254 2.57292 Alpha virt. eigenvalues -- 2.57692 2.58262 2.58506 2.59132 2.60071 Alpha virt. eigenvalues -- 2.62142 2.63291 2.64539 2.65943 2.66848 Alpha virt. eigenvalues -- 2.68483 2.68994 2.69441 2.71519 2.72580 Alpha virt. eigenvalues -- 2.73473 2.75965 2.77760 2.78773 2.80216 Alpha virt. eigenvalues -- 2.81345 2.81577 2.82683 2.83465 2.85814 Alpha virt. eigenvalues -- 2.86849 2.87386 2.88253 2.88952 2.90718 Alpha virt. eigenvalues -- 2.91805 2.92621 2.92886 2.94160 2.94364 Alpha virt. eigenvalues -- 2.94929 2.95195 2.96137 2.97039 2.97511 Alpha virt. eigenvalues -- 2.97652 2.99755 2.99978 3.01116 3.01719 Alpha virt. eigenvalues -- 3.02610 3.02876 3.03661 3.04858 3.07363 Alpha virt. eigenvalues -- 3.07591 3.08280 3.08809 3.10667 3.11316 Alpha virt. eigenvalues -- 3.12312 3.12526 3.14078 3.14409 3.15307 Alpha virt. eigenvalues -- 3.16143 3.17225 3.17648 3.18522 3.19473 Alpha virt. eigenvalues -- 3.20239 3.21598 3.22840 3.23854 3.24747 Alpha virt. eigenvalues -- 3.25433 3.26950 3.27653 3.28689 3.29249 Alpha virt. eigenvalues -- 3.30389 3.32224 3.32734 3.33881 3.34230 Alpha virt. eigenvalues -- 3.34785 3.35910 3.36626 3.37966 3.38440 Alpha virt. eigenvalues -- 3.38842 3.39614 3.40319 3.41250 3.42540 Alpha virt. eigenvalues -- 3.42725 3.43838 3.44295 3.44474 3.45816 Alpha virt. eigenvalues -- 3.46360 3.46760 3.46915 3.47296 3.47660 Alpha virt. eigenvalues -- 3.48566 3.48893 3.49636 3.50233 3.51086 Alpha virt. eigenvalues -- 3.51874 3.52262 3.52709 3.53250 3.53417 Alpha virt. eigenvalues -- 3.53799 3.54989 3.55314 3.56225 3.57268 Alpha virt. eigenvalues -- 3.57684 3.58881 3.59195 3.59926 3.60460 Alpha virt. eigenvalues -- 3.61131 3.62103 3.62237 3.62915 3.63525 Alpha virt. eigenvalues -- 3.63718 3.64009 3.64504 3.65279 3.65587 Alpha virt. eigenvalues -- 3.65904 3.67450 3.67642 3.68520 3.69060 Alpha virt. eigenvalues -- 3.69372 3.70033 3.70624 3.71638 3.71942 Alpha virt. eigenvalues -- 3.72295 3.73266 3.73554 3.73891 3.75163 Alpha virt. eigenvalues -- 3.75568 3.76392 3.76684 3.76940 3.77623 Alpha virt. eigenvalues -- 3.78545 3.79751 3.80829 3.81311 3.81962 Alpha virt. eigenvalues -- 3.82337 3.82786 3.83099 3.84550 3.85025 Alpha virt. eigenvalues -- 3.85489 3.86252 3.87435 3.88136 3.88908 Alpha virt. eigenvalues -- 3.89640 3.91446 3.92101 3.92823 3.93196 Alpha virt. eigenvalues -- 3.94359 3.94858 3.96289 3.97149 3.97656 Alpha virt. eigenvalues -- 3.98490 3.99314 4.00946 4.01563 4.03764 Alpha virt. eigenvalues -- 4.04286 4.06890 4.07685 4.08939 4.09893 Alpha virt. eigenvalues -- 4.10782 4.11817 4.12986 4.13868 4.14496 Alpha virt. eigenvalues -- 4.15710 4.15825 4.16267 4.16852 4.18908 Alpha virt. eigenvalues -- 4.19382 4.20437 4.22717 4.23523 4.24199 Alpha virt. eigenvalues -- 4.25785 4.26433 4.27126 4.28194 4.29708 Alpha virt. eigenvalues -- 4.31185 4.32900 4.37151 4.39424 4.41238 Alpha virt. eigenvalues -- 4.44892 4.47445 4.48601 4.53151 4.58937 Alpha virt. eigenvalues -- 4.60331 4.60897 4.63257 4.66544 4.67642 Alpha virt. eigenvalues -- 4.71023 4.77628 4.78716 4.83104 4.89151 Alpha virt. eigenvalues -- 4.90721 4.90791 4.91005 4.92494 4.95687 Alpha virt. eigenvalues -- 4.98539 5.05681 5.08454 5.12165 5.12378 Alpha virt. eigenvalues -- 5.14649 5.16156 5.17442 5.19586 5.19977 Alpha virt. eigenvalues -- 5.20652 5.22827 5.25337 5.27758 5.27918 Alpha virt. eigenvalues -- 5.31332 5.32887 5.36898 5.38150 5.39281 Alpha virt. eigenvalues -- 5.41425 5.43484 5.47423 5.52018 5.58343 Alpha virt. eigenvalues -- 5.63757 5.65022 5.70800 5.73509 5.78898 Alpha virt. eigenvalues -- 5.83054 5.87494 6.05230 6.06952 6.48173 Alpha virt. eigenvalues -- 6.55506 6.62585 6.74081 6.91008 6.96561 Alpha virt. eigenvalues -- 7.14465 7.28998 7.32897 7.43922 7.67814 Alpha virt. eigenvalues -- 8.18369 8.25090 8.26388 8.27292 8.27506 Alpha virt. eigenvalues -- 8.30466 8.33804 8.35998 8.37029 8.41946 Alpha virt. eigenvalues -- 8.44532 8.45035 8.46212 8.47434 8.48384 Alpha virt. eigenvalues -- 8.51584 8.52393 8.52796 8.53829 8.56631 Alpha virt. eigenvalues -- 8.57217 8.58024 8.58759 8.61209 8.63470 Alpha virt. eigenvalues -- 8.65258 8.65848 8.66784 8.68026 8.68739 Alpha virt. eigenvalues -- 8.69285 8.70607 8.71028 8.71927 8.72171 Alpha virt. eigenvalues -- 8.73294 8.75151 8.79189 8.80417 8.81675 Alpha virt. eigenvalues -- 8.83253 8.85031 8.87070 8.88229 8.89396 Alpha virt. eigenvalues -- 8.89722 8.90796 8.92494 8.94312 8.95167 Alpha virt. eigenvalues -- 8.97892 9.22306 9.24672 9.31848 9.36039 Alpha virt. eigenvalues -- 9.38380 9.43234 9.46419 9.69915 9.78233 Alpha virt. eigenvalues -- 9.97174 10.01887 17.50228 17.90817 18.01606 Alpha virt. eigenvalues -- 23.83153 23.86657 24.00155 24.04364 24.11320 Alpha virt. eigenvalues -- 24.13426 24.15285 24.15858 24.16642 24.18969 Alpha virt. eigenvalues -- 24.19788 24.20377 24.22071 24.23567 24.27220 Alpha virt. eigenvalues -- 24.30613 24.31091 24.33300 24.33835 24.38546 Alpha virt. eigenvalues -- 24.39019 24.42145 35.81580 35.82342 35.92819 Alpha virt. eigenvalues -- 35.95346 36.06466 50.45348 67.22516 67.26204 Alpha virt. eigenvalues -- 190.04024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 21.003129 -0.011719 0.000004 0.023250 -0.035783 0.003116 2 F -0.011719 9.341668 0.000151 -0.002959 0.004116 -0.001014 3 F 0.000004 0.000151 9.341543 0.002573 0.000881 0.000070 4 O 0.023250 -0.002959 0.002573 8.626016 0.057452 -0.052134 5 N -0.035783 0.004116 0.000881 0.057452 6.542565 -0.032157 6 N 0.003116 -0.001014 0.000070 -0.052134 -0.032157 7.182122 7 N 0.000308 -0.000504 0.001193 -0.004317 0.006848 -0.012324 8 N -0.259975 0.000590 -0.000017 0.062941 -0.001218 0.003342 9 N 0.000069 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.005611 -0.001932 0.001294 0.007399 0.041334 0.349348 11 C -0.011444 -0.003877 -0.014010 -0.045386 0.339553 -0.124709 12 C 0.303515 -0.116182 -0.000703 0.086339 -0.702223 -0.193850 13 C 0.171350 -0.146044 -0.036924 -0.008370 -0.034974 0.048682 14 C 0.596023 -0.059484 0.004135 -0.023020 -0.060272 -0.010589 15 C -0.196002 -0.015726 -0.002784 0.069963 0.015509 -0.003202 16 C -3.288390 0.020632 0.000204 0.054548 0.012163 -0.002983 17 C -4.857319 -0.000939 -0.000002 -0.026532 0.032338 0.006020 18 C 4.326048 0.003396 0.000025 -0.017716 -0.034392 -0.005822 19 C -0.026429 0.000000 0.000000 0.000173 0.000013 -0.000004 20 C 0.492628 -0.000049 -0.000001 0.006650 -0.003355 -0.000216 21 C -0.401766 -0.000008 0.000000 -0.000550 -0.000196 0.001268 22 C -0.021597 -0.000002 0.000000 0.001021 -0.000824 0.000747 23 C -0.068727 0.000000 0.000000 0.000222 -0.000628 -0.000210 24 C -0.095056 0.000005 0.000001 -0.010033 0.002701 0.000895 25 C 0.465987 0.000087 -0.000001 0.007992 -0.007675 0.001982 26 C -0.138969 0.013741 -0.086284 -0.158611 0.140934 0.123832 27 C 0.065705 0.048974 -0.060467 -0.058971 0.114002 0.016274 28 C 0.025008 -0.005621 0.354107 0.087376 0.024742 -0.011235 29 C -0.009023 0.102997 -0.184781 0.039047 0.019991 0.015614 30 C -0.024744 0.054371 0.043595 -0.033159 0.042438 -0.023772 31 C -0.175627 0.105655 0.006097 -0.071316 0.160432 -0.025110 32 H 0.000419 -0.000036 -0.000025 0.001100 0.013082 -0.012663 33 H 0.002078 0.002725 -0.001845 0.001276 -0.038699 0.007305 34 H 0.035446 -0.001891 0.000279 0.058050 -0.045373 0.040841 35 H -0.264096 0.021097 0.000161 -0.029015 -0.006227 -0.010374 36 H -0.275201 -0.000030 0.000000 -0.000743 -0.000619 0.000285 37 H 0.014117 0.000003 0.000000 0.000038 0.000232 -0.000131 38 H 0.001061 0.000000 0.000000 0.000015 0.000000 0.000027 39 H 0.000427 0.000000 0.000000 -0.000127 0.000138 0.000156 40 H 0.003609 0.000061 -0.000008 0.000200 -0.000115 0.000080 41 H -0.003416 -0.000058 -0.019726 -0.004890 0.001142 -0.004447 42 H -0.000048 -0.000319 -0.017665 -0.000273 -0.000233 -0.000078 43 H 0.001575 -0.031666 -0.000524 -0.000361 -0.001622 -0.000169 44 H -0.035892 0.006213 -0.000032 -0.001523 0.088538 0.005356 45 H -0.126328 -0.001661 0.000001 -0.000996 -0.068661 0.022799 46 H -0.029898 -0.001182 0.000516 -0.012993 -0.000152 0.001416 47 H 0.041746 -0.000142 -0.000173 0.002512 -0.000397 -0.000099 48 H 0.000927 0.003092 -0.001304 0.005714 0.002844 -0.001798 7 8 9 10 11 12 1 S 0.000308 -0.259975 0.000069 0.005611 -0.011444 0.303515 2 F -0.000504 0.000590 0.000000 -0.001932 -0.003877 -0.116182 3 F 0.001193 -0.000017 0.000000 0.001294 -0.014010 -0.000703 4 O -0.004317 0.062941 0.000000 0.007399 -0.045386 0.086339 5 N 0.006848 -0.001218 0.000000 0.041334 0.339553 -0.702223 6 N -0.012324 0.003342 0.000000 0.349348 -0.124709 -0.193850 7 N 6.767069 -0.000068 0.000000 0.375447 0.258444 0.056366 8 N -0.000068 7.479765 0.000003 0.000406 0.003484 0.226317 9 N 0.000000 0.000003 6.408717 0.000000 0.000000 -0.000001 10 C 0.375447 0.000406 0.000000 5.278502 -0.478985 0.091045 11 C 0.258444 0.003484 0.000000 -0.478985 6.697890 -1.582883 12 C 0.056366 0.226317 -0.000001 0.091045 -1.582883 14.981953 13 C 0.020235 0.071056 -0.000008 -0.116091 0.479692 -2.281819 14 C 0.014451 -0.448305 0.000032 -0.038412 -0.146244 0.317083 15 C 0.001242 0.089557 0.000001 0.004592 -0.012671 -0.256399 16 C 0.006785 0.279417 -0.000196 -0.016166 -0.026674 -0.250897 17 C -0.000470 0.134400 0.000393 0.002380 0.007401 -0.211822 18 C 0.000998 -0.289369 -0.002816 -0.002391 -0.009436 -0.140614 19 C -0.000002 0.002285 -0.056986 -0.000098 0.000064 0.000569 20 C 0.000296 -0.199271 0.042365 -0.000092 -0.002779 -0.013987 21 C -0.000028 -0.071740 0.003851 -0.000670 0.000696 -0.026536 22 C 0.000005 -0.027464 -0.036296 -0.000092 -0.000003 0.003569 23 C -0.000004 0.047551 0.724112 -0.000325 -0.000120 0.007651 24 C -0.000085 0.025078 -0.002212 -0.001390 0.002276 -0.013028 25 C -0.000229 0.208340 -0.002432 -0.001585 0.002236 0.057565 26 C -0.025837 0.087131 -0.000003 0.049607 0.418431 -1.889936 27 C -0.021661 -0.005909 0.000000 0.038097 0.070570 -1.085886 28 C 0.021239 0.000467 0.000000 0.019774 -0.247805 0.570565 29 C -0.010816 0.002052 0.000000 0.000600 0.068858 -0.239896 30 C 0.009375 -0.013205 0.000000 0.006358 -0.024015 -0.585598 31 C -0.003740 -0.003734 0.000000 0.017093 0.050979 -0.744720 32 H 0.002622 -0.000032 0.000000 0.349162 -0.048263 0.047920 33 H 0.000064 -0.000559 0.000000 -0.053546 0.338160 0.084063 34 H -0.000842 -0.000589 -0.000015 0.016234 -0.051115 0.152369 35 H 0.000021 0.000797 0.000000 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-0.000173 -0.001304 4 O -0.000361 -0.001523 -0.000996 -0.012993 0.002512 0.005714 5 N -0.001622 0.088538 -0.068661 -0.000152 -0.000397 0.002844 6 N -0.000169 0.005356 0.022799 0.001416 -0.000099 -0.001798 7 N 0.000114 -0.003042 0.003072 0.000060 0.000052 0.000296 8 N -0.000104 0.013356 -0.010977 -0.000607 -0.013220 0.017424 9 N 0.000000 0.000000 -0.000014 0.000000 0.000000 0.000000 10 C -0.000308 0.001191 -0.045019 -0.001739 0.000265 0.001908 11 C 0.001937 0.038102 -0.006825 0.005913 -0.001141 -0.011882 12 C 0.007729 0.204546 0.348716 -0.016901 -0.025945 0.044850 13 C 0.006226 -0.085549 -0.028365 0.077795 -0.050981 0.042329 14 C 0.000572 -0.003142 0.008161 -0.062084 0.004890 -0.158478 15 C 0.000976 0.025337 -0.077599 0.247370 0.442579 0.458672 16 C -0.002465 0.031927 0.190002 -0.011496 -0.003751 -0.146774 17 C -0.000380 0.019206 0.065283 0.011186 -0.009484 -0.017966 18 C -0.000035 -0.055998 -0.111761 -0.082547 -0.003008 -0.001052 19 C 0.000000 0.000135 0.003305 0.000463 -0.000183 0.000001 20 C -0.000026 -0.003741 -0.001916 -0.007176 0.001353 -0.001102 21 C -0.000018 -0.002258 -0.002853 0.000461 0.000395 -0.000224 22 C -0.000001 -0.000458 -0.005144 0.000475 0.000530 -0.000026 23 C 0.000000 0.000317 0.009986 0.002267 -0.001193 0.000045 24 C 0.000005 0.002305 0.011765 0.002603 -0.001973 -0.000203 25 C 0.000049 0.001115 0.002733 0.007164 -0.003557 0.002721 26 C 0.009786 0.019459 -0.067177 0.110395 -0.015785 -0.006548 27 C 0.010627 -0.018014 0.018724 0.029679 -0.003923 0.040123 28 C -0.023338 -0.021476 0.017198 0.000081 -0.001893 0.011263 29 C -0.096282 0.015082 -0.002095 0.004156 0.003236 0.005800 30 C 0.349286 0.025333 -0.033188 -0.016516 0.002440 0.019916 31 C 0.024026 0.063262 -0.027733 -0.001858 -0.005159 0.064681 32 H -0.000044 0.001790 -0.005528 -0.000155 0.000002 0.000076 33 H -0.000867 -0.011103 0.017078 0.000579 -0.000092 -0.002911 34 H -0.000193 -0.000476 0.005872 0.007818 0.006181 -0.002502 35 H -0.006707 -0.010966 0.015381 -0.000666 -0.016763 -0.027161 36 H -0.000009 -0.000295 -0.003557 -0.001347 0.001931 -0.000977 37 H 0.000000 0.000214 0.001210 0.000615 -0.000572 0.000134 38 H 0.000000 -0.000011 -0.000350 -0.000059 0.000056 -0.000007 39 H 0.000000 0.000012 -0.000397 0.000274 0.000001 -0.000011 40 H -0.000004 0.000075 -0.001428 -0.004710 0.000366 0.001169 41 H 0.001921 0.000016 -0.003577 -0.001312 -0.000174 -0.001754 42 H 0.013102 -0.000563 -0.000376 0.000131 0.000089 -0.001264 43 H 0.410006 -0.003104 0.000509 0.000250 0.000014 -0.001113 44 H -0.003104 0.455989 -0.062533 -0.001634 0.001086 0.004754 45 H 0.000509 -0.062533 0.607386 0.013307 -0.006974 -0.003737 46 H 0.000250 -0.001634 0.013307 0.445016 -0.002593 -0.018571 47 H 0.000014 0.001086 -0.006974 -0.002593 0.351700 0.021790 48 H -0.001113 0.004754 -0.003737 -0.018571 0.021790 0.434691 Mulliken charges: 1 1 S -1.225705 2 F -0.326531 3 F -0.329551 4 O -0.637873 5 N 0.411807 6 N -0.302486 7 N -0.461692 8 N -0.394289 9 N -0.073985 10 C 0.106763 11 C 0.044161 12 C -1.099638 13 C -0.155691 14 C -0.354005 15 C -1.049286 16 C 1.943463 17 C 1.237168 18 C -1.030098 19 C -1.386227 20 C 0.457796 21 C -0.241233 22 C -0.482858 23 C 1.263007 24 C -0.584848 25 C -0.300623 26 C 0.343797 27 C -0.509505 28 C 0.094450 29 C -0.171439 30 C -0.348156 31 C 0.282241 32 H 0.263888 33 H 0.241690 34 H 0.509366 35 H 0.319012 36 H 0.283413 37 H 0.270776 38 H 0.325538 39 H 0.332385 40 H 0.301370 41 H 0.337389 42 H 0.309918 43 H 0.330629 44 H 0.297096 45 H 0.344285 46 H 0.306208 47 H 0.285959 48 H 0.222146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.225705 2 F -0.326531 3 F -0.329551 4 O -0.128506 5 N 0.411807 6 N -0.302486 7 N -0.461692 8 N -0.394289 9 N -0.073985 10 C 0.370651 11 C 0.285852 12 C -0.458257 13 C -0.155691 14 C -0.034993 15 C -0.234973 16 C 1.943463 17 C 1.520580 18 C -1.030098 19 C -1.386227 20 C 0.457796 21 C 0.029542 22 C -0.157319 23 C 1.263007 24 C -0.252463 25 C 0.000747 26 C 0.343797 27 C -0.172117 28 C 0.094450 29 C 0.138479 30 C -0.017527 31 C 0.282241 Electronic spatial extent (au): = 100050.6455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9912 Y= 0.8669 Z= -2.9499 Tot= 10.4536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.2920 YY= -192.8113 ZZ= -235.6871 XY= -80.0166 XZ= -76.6304 YZ= -2.5382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3048 YY= 16.7855 ZZ= -26.0903 XY= -80.0166 XZ= -76.6304 YZ= -2.5382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.3189 YYY= -5062.7863 ZZZ= -3965.2380 XYY= -839.0578 XXY= -1670.7450 XXZ= -1197.3964 XZZ= -892.0066 YZZ= -1566.8320 YYZ= -1139.1818 XYZ= -456.5805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4024.1270 YYYY= -93171.3824 ZZZZ= -60080.7481 XXXY= -2084.5965 XXXZ= -2640.3854 YYYX= -10018.4068 YYYZ= -26178.4127 ZZZX= -11415.1181 ZZZY= -24215.5307 XXYY= -16051.1699 XXZZ= -10742.4306 YYZZ= -21609.0556 XXYZ= -8302.4199 YYXZ= -4042.3412 ZZXY= -4656.5588 N-N= 3.123739890484D+03 E-N=-1.045556949519D+04 KE= 1.789542375652D+03 1\1\GINC-JACEK-WORKSTATION\SP\RM06L TD-FC\6-311++G(2d,3p)\C22H17F2N5O1 S1\JACOL\08-Feb-2024\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=carbontetrachloride)\\gaussian input\\0,1\S,0,-2.93 7766,8.032468,6.70299\F,0,-2.025751,10.800184,2.879814\F,0,2.343455,9. 523447,-0.07792\O,0,1.11449,8.395783,4.410676\N,0,1.137574,11.17285,5. 045432\N,0,2.196849,10.902027,5.852414\N,0,2.707172,12.561571,4.380216 \N,0,-0.473089,7.344035,6.498479\N,0,3.683654,4.168823,12.060726\C,0,3 .100448,11.764953,5.408846\C,0,1.466864,12.152786,4.176362\C,0,-0.0691 91,10.381842,5.12895\C,0,-0.038802,9.1655,4.168656\C,0,-1.325178,8.302 119,4.376562\C,0,-1.316783,7.079576,3.458941\C,0,-1.448036,7.873002,5. 808627\C,0,-2.168546,7.3407,8.068532\C,0,-0.856971,7.038134,7.786994\C ,0,2.911944,4.660503,11.33348\C,0,0.108248,6.433835,8.706725\C,0,-0.19 4122,6.256946,10.066135\C,0,0.718242,5.676782,10.929254\C,0,1.969335,5 .25836,10.448357\C,0,2.284344,5.434436,9.092831\C,0,1.362502,6.015035, 8.237609\C,0,0.053224,9.654162,2.732151\C,0,1.166603,9.346417,1.948696 \C,0,1.258495,9.835049,0.654111\C,0,0.275332,10.633146,0.088423\C,0,-0 .839854,10.947316,0.857885\C,0,-0.92945,10.45763,2.150755\H,0,4.083637 ,11.823227,5.855021\H,0,0.775934,12.531986,3.434717\H,0,1.00129,7.9933 91,5.289386\H,0,-2.190999,8.926131,4.134579\H,0,-2.717262,7.181574,8.9 8557\H,0,-1.151596,6.58669,10.457895\H,0,0.475614,5.546733,11.978564\H ,0,3.250949,5.112456,8.720037\H,0,1.604665,6.145447,7.18851\H,0,1.9586 66,8.734433,2.361082\H,0,0.384731,10.997592,-0.926357\H,0,-1.639412,11 .568163,0.469937\H,0,-0.929107,11.020722,4.913617\H,0,-0.145039,10.035 574,6.162342\H,0,-0.428028,6.473048,3.64766\H,0,-2.201806,6.461344,3.6 26255\H,0,-1.306832,7.385079,2.409431\\Version=ES64L-G09RevD.01\HF=-17 95.653442\RMSD=4.246e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 1 days 8 hours 45 minutes 50.9 seconds. File lengths (MBytes): RWF= 2033 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 8 05:46:29 2024.