Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-26531.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= 26533. 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 1-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_n-hexane_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =n-hexane) ---------------------------------------------------------------------- 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=142,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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; ---------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_n-hexane_UV ---------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73967 -1.75977 2.56666 F -3.54345 -1.055 1.75465 F -7.0134 -1.08225 -1.38141 O -0.86233 0.24449 -1.28721 N -2.09902 2.03783 0.69149 N 1.5369 -1.0354 0.24705 N -1.80954 2.73138 -0.4335 N -3.45987 3.7498 0.70797 N 8.61217 1.01743 -1.64366 C -1.54899 -0.22737 -0.15378 C -0.8929 -1.58242 0.25427 C -1.40088 0.80109 0.99062 C -3.03132 -0.45772 -0.47849 C -0.80345 -2.53694 -0.94021 C 0.47051 -1.41111 0.87447 C -3.95786 -0.85928 0.4786 C -3.51729 -0.27852 -1.77241 C 2.6411 -0.99201 1.07331 C -5.29586 -1.0762 0.21107 C -4.85321 -0.48408 -2.09382 C -3.08684 2.66009 1.35201 C 2.39587 -1.35057 2.3674 C -5.72054 -0.8793 -1.09155 C 3.93518 -0.5705 0.50605 C -2.65298 3.74524 -0.37828 C 5.11944 -0.63762 1.24737 C 3.98596 -0.08939 -0.80581 C 6.32255 -0.22984 0.69958 C 5.18519 0.32002 -1.36323 C 6.3612 0.25294 -0.61191 C 7.6068 0.67602 -1.18375 H -1.54358 -2.02149 1.01502 H -0.34115 1.02531 1.12105 H -1.80579 0.41423 1.92413 H -0.14003 -2.12328 -1.69899 H -1.78862 -2.69762 -1.38219 H -0.40885 -3.50337 -0.61911 H -1.03553 1.20192 -1.36373 H -2.81412 0.0227 -2.53848 H -5.97858 -1.38671 0.99135 H -5.22374 -0.34324 -3.10175 H -3.49162 2.29116 2.28361 H 3.08161 -1.3913 3.19971 H -2.68097 4.50453 -1.14655 H 5.1086 -1.01933 2.26196 H 3.06836 -0.04134 -1.37874 H 7.23604 -0.28604 1.28017 H 5.21674 0.69365 -2.38024 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739668 -1.759772 2.566659 2 9 0 -3.543448 -1.055003 1.754652 3 9 0 -7.013404 -1.082251 -1.381411 4 8 0 -0.862328 0.244487 -1.287208 5 7 0 -2.099023 2.037835 0.691490 6 7 0 1.536900 -1.035403 0.247053 7 7 0 -1.809535 2.731383 -0.433504 8 7 0 -3.459873 3.749801 0.707971 9 7 0 8.612170 1.017432 -1.643664 10 6 0 -1.548990 -0.227370 -0.153781 11 6 0 -0.892899 -1.582421 0.254271 12 6 0 -1.400883 0.801090 0.990623 13 6 0 -3.031318 -0.457721 -0.478488 14 6 0 -0.803453 -2.536939 -0.940209 15 6 0 0.470512 -1.411107 0.874469 16 6 0 -3.957856 -0.859275 0.478598 17 6 0 -3.517289 -0.278521 -1.772412 18 6 0 2.641100 -0.992006 1.073309 19 6 0 -5.295855 -1.076195 0.211072 20 6 0 -4.853213 -0.484076 -2.093821 21 6 0 -3.086839 2.660094 1.352014 22 6 0 2.395874 -1.350574 2.367401 23 6 0 -5.720538 -0.879295 -1.091549 24 6 0 3.935183 -0.570503 0.506053 25 6 0 -2.652981 3.745243 -0.378280 26 6 0 5.119436 -0.637620 1.247374 27 6 0 3.985959 -0.089388 -0.805811 28 6 0 6.322551 -0.229843 0.699575 29 6 0 5.185190 0.320020 -1.363232 30 6 0 6.361198 0.252944 -0.611907 31 6 0 7.606798 0.676022 -1.183751 32 1 0 -1.543583 -2.021493 1.015024 33 1 0 -0.341146 1.025308 1.121049 34 1 0 -1.805786 0.414225 1.924128 35 1 0 -0.140028 -2.123282 -1.698985 36 1 0 -1.788615 -2.697623 -1.382191 37 1 0 -0.408853 -3.503374 -0.619114 38 1 0 -1.035531 1.201923 -1.363729 39 1 0 -2.814119 0.022696 -2.538475 40 1 0 -5.978578 -1.386708 0.991352 41 1 0 -5.223741 -0.343243 -3.101752 42 1 0 -3.491619 2.291162 2.283607 43 1 0 3.081614 -1.391302 3.199708 44 1 0 -2.680968 4.504534 -1.146550 45 1 0 5.108597 -1.019332 2.261957 46 1 0 3.068364 -0.041341 -1.378740 47 1 0 7.236035 -0.286042 1.280174 48 1 0 5.216743 0.693646 -2.380240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.416009 0.000000 3 F 8.726764 4.677203 0.000000 4 O 4.629874 4.257933 6.293238 0.000000 5 N 5.098651 3.575238 6.179239 2.942916 0.000000 6 N 2.557511 5.299356 8.704125 3.122238 4.781449 7 N 5.972427 4.704381 6.520934 2.794756 1.352931 8 N 7.172605 4.918198 6.351522 4.797417 2.187010 9 N 9.349651 12.790723 15.768196 9.512656 11.010169 10 C 3.871305 2.881832 5.665485 1.406702 2.479551 11 C 2.836171 3.091071 6.355014 2.390541 3.840853 12 C 3.691052 2.935883 6.377610 2.405902 1.451350 13 C 5.018824 2.367686 4.130656 2.419017 2.909609 14 C 3.909391 4.118978 6.393299 2.803606 5.026878 15 C 1.748576 4.124731 7.823435 3.031551 4.304787 16 C 5.218968 1.355860 3.584093 3.730771 3.448743 17 C 6.256463 3.611619 3.608557 2.749141 3.667124 18 C 2.536731 6.222285 9.962090 4.401700 5.638660 19 C 6.514876 2.335384 2.342224 4.862634 4.488621 20 C 7.391062 4.105141 2.351971 4.136253 4.658707 21 C 5.970991 3.764645 6.074098 4.212968 1.341372 22 C 1.717604 5.978158 10.132132 5.149395 5.873167 23 C 7.476094 3.587681 1.340415 4.990328 4.980386 24 C 3.983940 7.597609 11.121869 5.186146 6.576432 25 C 7.105485 5.327729 6.582117 4.035825 2.089622 26 C 4.709788 8.687756 12.422319 6.556197 7.718369 27 C 4.970125 8.011264 11.059072 4.883554 6.617703 28 C 6.082374 9.956506 13.524230 7.469590 8.721544 29 C 6.287467 9.370219 12.278941 6.048467 7.760962 30 C 6.764311 10.267100 13.463093 7.255028 8.744142 31 C 8.194885 11.660131 14.726877 8.480744 9.978679 32 H 2.772959 2.341071 6.045165 3.301370 4.109907 33 H 3.318828 3.870902 7.431227 2.584766 2.073611 34 H 3.408584 2.281846 6.347071 3.351358 2.059489 35 H 4.370552 4.965088 6.959015 2.509503 5.183332 36 H 4.781757 3.951889 5.468807 3.085942 5.178906 37 H 3.808989 4.631951 7.075523 3.833856 5.939643 38 H 5.231722 4.594308 6.399432 0.975981 2.460425 39 H 6.470625 4.486011 4.493740 2.329023 3.873606 40 H 6.910543 2.573424 2.606446 5.833408 5.183470 41 H 8.348634 5.187933 2.590096 4.760244 5.460960 42 H 5.864638 3.388112 6.100430 4.883930 2.130337 43 H 2.453820 6.789163 11.090156 6.193779 6.699936 44 H 8.045508 6.330031 7.073707 4.634138 3.130759 45 H 4.441693 8.666978 12.657843 7.060153 7.985138 46 H 4.893057 7.386590 10.135361 3.942133 5.942282 47 H 6.784520 10.817286 14.517730 8.512132 9.637959 48 H 7.108816 9.843579 12.398708 6.192864 8.047534 6 7 8 9 10 6 N 0.000000 7 N 5.084335 0.000000 8 N 6.933856 2.250279 0.000000 9 N 7.605813 10.630807 12.598819 0.000000 10 C 3.215012 2.983345 4.495774 10.344972 0.000000 11 C 2.490623 4.463425 5.935300 10.035324 1.559848 12 C 3.543469 2.433344 3.607524 10.356037 1.545745 13 C 4.661410 3.415430 4.392560 11.794258 1.534859 14 C 3.023484 5.387408 7.021123 10.088724 2.551157 15 C 1.293054 4.906081 6.489270 8.861455 2.556740 16 C 5.502452 4.282527 4.641571 12.885324 2.569405 17 C 5.495083 3.710609 4.731065 12.199174 2.548879 18 C 1.379797 5.995187 7.735637 6.861010 4.432524 19 C 6.832971 5.202649 5.187290 14.186489 3.859096 20 C 6.827679 4.728616 5.264708 13.556316 3.840253 21 C 6.021345 2.196511 1.319624 12.187667 3.601367 22 C 2.309339 6.495607 7.940863 7.767782 4.814551 23 C 7.381506 5.363391 5.456868 14.468204 4.325070 24 C 2.456618 6.692309 8.566951 5.386746 5.534372 25 C 6.387544 1.319986 1.353158 11.659579 4.129267 26 C 3.740780 7.885821 9.651164 4.826644 6.826379 27 C 2.828667 6.456246 8.513009 4.829998 5.574930 28 C 4.874029 8.728319 10.560940 3.505541 7.917663 29 C 4.211913 7.456892 9.528399 3.508449 6.863788 30 C 5.066705 8.540220 10.508260 2.591494 7.937988 31 C 6.466826 9.667197 11.640358 1.157088 9.257722 32 H 3.324384 4.975821 6.088866 10.928998 2.141264 33 H 2.921892 2.735597 4.161725 9.370462 2.157146 34 H 4.010929 3.305702 3.916773 11.028454 2.189816 35 H 2.789737 5.287388 7.162954 9.298823 2.822643 36 H 4.059121 5.511311 6.980770 11.047458 2.769217 37 H 3.259920 6.392852 7.979876 10.142300 3.499807 38 H 3.770630 1.950294 4.081796 9.653524 1.941776 39 H 5.273529 3.574504 4.984749 11.504359 2.711061 40 H 7.560410 6.030739 5.727818 15.020424 4.719814 41 H 7.576269 5.313161 5.863295 13.978909 4.712510 42 H 6.363929 3.225817 2.147385 12.788571 4.007202 43 H 3.351265 7.356636 8.685088 7.736104 5.834648 44 H 7.100947 2.100451 2.148386 11.829707 4.965670 45 H 4.100868 8.318288 9.928655 5.628260 7.126462 46 H 2.444738 5.689936 7.832305 5.650219 4.780700 47 H 5.840293 9.688337 11.446305 3.484483 8.901479 48 H 4.840818 7.570385 9.703649 3.489456 7.181959 11 12 13 14 15 11 C 0.000000 12 C 2.545857 0.000000 13 C 2.524821 2.530061 0.000000 14 C 1.531629 3.902239 3.082161 0.000000 15 C 1.507609 2.899901 3.873274 2.486673 0.000000 16 C 3.157091 3.091455 1.391306 3.844194 4.480142 17 C 3.563007 3.644049 1.393743 3.627385 4.918464 18 C 3.675400 4.422630 5.905071 4.278553 2.219603 19 C 4.432172 4.393484 2.446657 4.862191 5.814056 20 C 4.733285 4.804584 2.435015 4.684616 6.165402 21 C 4.900750 2.535537 3.615880 6.121870 5.427474 22 C 3.916006 4.576083 6.192793 4.752204 2.437115 23 C 5.060802 5.081196 2.790246 5.191186 6.517450 24 C 4.939408 5.530793 7.036631 5.330405 3.584172 25 C 5.646416 3.479897 4.221148 6.572848 6.157397 26 C 6.166610 6.682093 8.333412 6.593447 4.727561 27 C 5.211159 5.747886 7.034557 5.380245 4.114444 28 C 7.354623 7.797369 9.430516 7.667563 5.972632 29 C 6.571055 7.010593 8.300521 6.648685 5.498390 30 C 7.532646 7.944713 9.420308 7.695678 6.299092 31 C 8.911415 9.267247 10.721580 9.006373 7.714853 32 H 1.093124 2.826293 2.624751 2.153233 2.109243 33 H 2.802853 1.091021 3.463368 4.141511 2.579866 34 H 2.758329 1.088597 2.834569 4.233021 3.100831 35 H 2.162072 4.168417 3.552923 1.089489 2.739091 36 H 2.173474 4.245183 2.716275 1.091655 3.442571 37 H 2.164986 4.701466 4.021579 1.092157 2.716920 38 H 3.223482 2.416014 2.742487 3.769923 3.755745 39 H 3.750589 3.880421 2.126387 3.626150 4.949018 40 H 5.142541 5.073633 3.421957 5.642329 6.450195 41 H 5.617352 5.715879 3.420722 5.387348 7.026748 42 H 5.086865 2.874595 3.923953 6.397639 5.602763 43 H 4.950644 5.457052 7.195043 5.791817 3.496424 44 H 6.496962 4.463365 5.019266 7.290403 7.000797 45 H 6.353411 6.877758 8.607187 6.892701 4.856999 46 H 4.553379 5.128132 6.179801 4.627233 3.701627 47 H 8.295339 8.709882 10.418297 8.638866 6.870420 48 H 7.031988 7.427465 8.542413 6.982344 6.127791 16 17 18 19 20 16 C 0.000000 17 C 2.366098 0.000000 18 C 6.627029 6.821506 0.000000 19 C 1.381617 2.780969 7.984096 0.000000 20 C 2.749505 1.389334 8.151897 2.420551 0.000000 21 C 3.729274 4.310775 6.798882 4.487912 4.987952 22 C 6.646716 7.297455 1.365057 7.992980 8.555851 23 C 2.360680 2.383025 8.638073 1.384177 1.383112 24 C 7.898367 7.798461 1.474481 9.249584 9.165300 25 C 4.861947 4.345263 7.250926 5.529772 5.066679 26 C 9.112485 9.156477 2.509589 10.475904 10.518597 27 C 8.083726 7.567616 2.480818 9.389351 8.941236 28 C 10.302028 10.145715 3.778049 11.659430 11.522387 29 C 9.400977 8.732630 3.759061 10.690190 10.097023 30 C 10.435953 9.960609 4.269541 11.761411 11.335885 31 C 11.783962 11.180473 5.703928 13.095581 12.546949 32 H 2.732621 3.834484 4.309851 3.952148 4.793977 33 H 4.128558 4.489986 3.600781 5.458344 5.742158 34 H 2.888384 4.132015 4.740904 4.163712 5.122272 35 H 4.573335 3.848951 4.086572 5.597076 5.005697 36 H 3.398186 2.998773 5.344248 4.179503 3.846813 37 H 4.559787 4.625165 4.298078 5.519347 5.571648 38 H 4.022771 2.918537 4.926469 5.081356 4.236782 39 H 3.344957 1.082604 6.620726 3.863494 2.147659 40 H 2.150446 3.863213 8.629099 1.082297 3.405801 41 H 3.832448 2.164096 8.927920 3.393703 1.083074 42 H 3.660695 4.801585 7.060755 4.346235 5.358895 43 H 7.565820 8.337013 2.207954 8.900181 9.581544 44 H 5.748217 4.895789 7.966438 6.310730 5.522880 45 H 9.241567 9.551484 2.739009 10.604809 10.885631 46 H 7.313446 6.601671 2.664369 8.576630 7.966099 47 H 11.237185 11.178207 4.653451 12.602206 12.552808 48 H 9.734361 8.808966 4.626268 10.970959 10.142637 21 22 23 24 25 21 C 0.000000 22 C 6.868523 0.000000 23 C 5.043277 8.835303 0.000000 24 C 7.775680 2.538228 9.791866 0.000000 25 C 2.087989 7.680954 5.595088 7.925378 0.000000 26 C 8.844706 3.029943 11.092069 1.398755 9.069879 27 C 7.889254 3.766727 9.742776 1.398226 7.678717 28 C 9.864788 4.410949 12.192863 2.419303 9.875386 29 C 9.015263 4.948615 10.974838 2.418631 8.610413 30 C 9.945691 5.212614 12.144149 2.795255 9.669858 31 C 11.167834 6.623557 13.418100 4.229659 10.739272 32 H 4.940896 4.218812 4.815519 5.690457 6.035504 33 H 3.203857 3.832687 6.120536 4.605629 3.871772 34 H 2.648082 4.578750 5.108110 5.994944 4.136968 35 H 6.393198 4.854212 5.749659 4.886784 6.519109 36 H 6.153568 5.777883 4.341752 6.391554 6.577651 37 H 7.003234 4.628208 5.943314 5.360819 7.591875 38 H 3.702619 5.675483 5.133697 5.598712 3.171077 39 H 4.708094 7.286804 3.369637 7.427928 4.306944 40 H 4.986867 8.486829 2.159289 9.959135 6.266770 41 H 5.781212 9.433180 2.138943 9.846512 5.544531 42 H 1.080659 6.923282 5.139217 8.155134 3.146952 43 H 7.607733 1.079182 9.805861 2.942460 8.489504 44 H 3.132014 8.509081 6.182849 8.500621 1.080530 45 H 9.029471 2.734905 11.337362 2.159062 9.482306 46 H 7.255432 4.024911 8.833428 2.140989 6.933464 47 H 10.735297 5.073702 13.185212 3.402324 10.807144 48 H 9.313759 5.888653 11.124702 3.401640 8.674828 26 27 28 29 30 26 C 0.000000 27 C 2.408505 0.000000 28 C 1.383420 2.783088 0.000000 29 C 2.781486 1.384373 2.418907 0.000000 30 C 2.406658 2.407603 1.398056 1.397134 0.000000 31 C 3.717929 3.720103 2.452916 2.454208 1.434406 32 H 6.809179 6.133865 8.073759 7.511003 8.384839 33 H 5.709575 4.866125 6.793961 6.099957 6.965709 34 H 7.037263 6.422655 8.245254 7.725889 8.553193 35 H 6.208879 4.685963 7.148645 5.868595 7.006720 36 H 7.673291 6.362453 8.730103 7.598716 8.701646 37 H 6.500639 5.568171 7.600444 6.816551 7.742323 38 H 6.934363 5.214798 7.774866 6.282923 7.495158 39 H 8.815326 7.018244 9.696777 8.090645 9.378226 40 H 11.126212 10.208077 12.358853 11.536321 12.551055 41 H 11.224209 9.494965 12.156472 10.573940 11.864467 42 H 9.154333 8.433605 10.255855 9.616228 10.469782 43 H 2.921021 4.307784 4.254800 5.307926 5.290333 44 H 9.644632 8.103588 10.338562 8.912550 10.006129 45 H 1.084067 3.396515 2.130262 3.865453 3.383310 46 H 3.385103 1.082837 3.865832 2.147504 3.393728 47 H 2.145850 3.866911 1.083839 3.400128 2.153095 48 H 3.865401 2.146345 3.400133 1.083927 2.151975 31 32 33 34 35 31 C 0.000000 32 H 9.789825 0.000000 33 H 8.282748 3.277208 0.000000 34 H 9.915855 2.613033 1.778631 0.000000 35 H 8.253174 3.057151 4.231626 4.726589 0.000000 36 H 9.984721 2.502765 4.713978 4.540445 1.774279 37 H 9.057418 2.480724 4.851980 4.875150 1.772863 38 H 8.660186 4.038192 2.586017 3.467530 3.459958 39 H 10.528895 4.291891 4.529122 4.591825 3.529976 40 H 13.912166 4.480256 6.133130 4.639572 6.470635 41 H 13.013084 5.771302 6.598842 6.125002 5.566007 42 H 11.739085 4.899300 3.588789 2.548362 6.825065 43 H 6.630674 5.153875 4.677191 5.364113 5.908635 44 H 10.977113 6.968147 4.766737 5.188992 7.119656 45 H 4.581281 6.841832 5.931435 7.069505 6.667521 46 H 4.598914 5.560680 4.360211 5.905406 3.838074 47 H 2.670947 8.953423 7.691465 9.091731 8.164383 48 H 2.672875 8.037525 6.577169 8.241455 6.090500 36 37 38 39 40 36 H 0.000000 37 H 1.770668 0.000000 38 H 3.971641 4.804893 0.000000 39 H 3.128704 4.680002 2.435976 0.000000 40 H 4.990791 6.172172 6.056495 4.945695 0.000000 41 H 4.505562 6.271608 4.790550 2.501494 4.290932 42 H 6.420769 7.176760 4.530107 5.371910 4.624026 43 H 6.813179 5.588167 6.670881 8.347802 9.325446 44 H 7.261053 8.340701 3.696197 4.694897 7.081779 45 H 7.979224 6.701738 7.471940 9.321985 11.165789 46 H 5.535891 4.965253 4.288110 5.996056 9.448519 47 H 9.713301 8.508985 8.810395 10.755603 13.263517 48 H 7.846773 7.236289 6.354728 8.060394 11.875635 41 42 43 44 45 41 H 0.000000 42 H 6.240387 0.000000 43 H 10.477869 7.589939 0.000000 44 H 5.812869 4.161988 9.319774 0.000000 45 H 11.661204 9.215398 2.264155 10.139445 0.000000 46 H 8.474604 7.866812 4.773338 7.333056 4.286454 47 H 13.207974 11.078421 4.708017 11.277657 2.455118 48 H 10.516626 10.006952 6.327844 8.855433 4.949342 46 47 48 46 H 0.000000 47 H 4.949665 0.000000 48 H 2.481681 4.293712 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): 0.2748965 0.0629333 0.0597532 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 3096.2991572321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.22D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.97D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3401 3218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3494 3070. Error on total polarization charges = 0.01085 SCF Done: E(RCAM-B3LYP) = -1795.20088928 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11558415D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3401 3218. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3494 3070. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 13 New state 5 was old state 6 New state 6 was old state 16 New state 7 was old state 2 New state 8 was old state 21 New state 10 was old state 4 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 8 New state 6 was old state 5 New state 8 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 4 was old state 5 New state 5 was old state 4 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 160 NMult 154 NNew 6 Iteration 9 Dimension 164 NMult 160 NNew 4 Iteration 10 Dimension 168 NMult 164 NNew 4 Iteration 11 Dimension 170 NMult 168 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 2.1389 0.7320 -1.2288 6.6206 0.7243 2 -0.7726 -0.0550 -0.1483 0.6220 0.0745 3 1.1968 0.1442 0.0363 1.4545 0.1874 4 -0.1890 0.0186 -0.2657 0.1066 0.0141 5 0.0366 0.0491 0.0373 0.0051 0.0007 6 -0.0753 0.0639 -0.0493 0.0122 0.0017 7 -0.9812 -0.3060 0.4113 1.2256 0.1748 8 -0.8454 0.3429 -0.9636 1.7608 0.2571 9 -0.2228 0.0909 -0.5658 0.3780 0.0554 10 -0.2317 0.0768 -0.6748 0.5149 0.0763 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3507 -0.1198 0.2017 0.1781 0.7233 2 0.1381 0.0097 0.0268 0.0199 0.0737 3 -0.2311 -0.0276 -0.0086 0.0542 0.1872 4 0.0376 -0.0040 0.0542 0.0044 0.0147 5 -0.0072 -0.0099 -0.0078 0.0002 0.0007 6 0.0143 -0.0099 0.0110 0.0004 0.0014 7 0.2099 0.0659 -0.0883 0.0562 0.1751 8 0.1859 -0.0768 0.2112 0.0851 0.2589 9 0.0490 -0.0191 0.1249 0.0184 0.0557 10 0.0522 -0.0161 0.1504 0.0256 0.0768 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1580 -1.6819 -1.2626 2 -0.1232 0.3424 0.3864 3 0.3319 -1.2900 -0.9278 4 -0.1122 0.0960 -0.0063 5 -0.7539 -0.2364 -0.0096 6 0.2446 -0.0717 -0.3453 7 -0.0170 1.3244 0.9154 8 -0.4365 -2.4214 -0.4333 9 0.6691 -1.1912 -0.2543 10 -0.1200 -1.6709 -0.5527 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.6620 0.3297 0.6676 -0.7641 1.3124 -0.3889 2 1.5942 -0.0651 0.0593 0.0486 0.0278 -0.0817 3 -1.0418 0.1127 -0.5969 -0.3144 1.0861 0.4188 4 -0.6894 0.0801 -0.1422 -0.0576 -0.4841 -0.0429 5 -0.2229 -0.0319 0.0340 -0.0432 0.0828 0.1887 6 0.1517 0.0740 -0.0347 -0.0210 0.1190 -0.0093 7 2.2784 -0.1550 0.0752 0.4697 -1.0453 -0.0157 8 1.4430 0.1452 0.1995 -0.5187 1.6233 -0.1492 9 1.0233 0.0357 0.0865 -0.1568 0.9462 -0.2372 10 1.2740 -0.1187 0.1800 -0.4294 1.1913 -0.2081 <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 -107.8920 196.5882 -79.1101 3.1954 89.86 2 28.9260 -37.8902 -4.1820 -4.3821 92.56 3 139.7834 -307.7874 47.0630 -40.3137 95.01 4 -10.3274 -5.4605 -1.8855 -5.8911 120.41 5 6.3694 6.8295 14.8754 9.3581 46.63 6 -3.6557 -0.3273 5.4180 0.4784 87.28 7 56.0089 -76.3709 29.9146 3.1842 89.57 8 176.8586 -146.6967 12.7358 14.2993 88.96 9 -17.0261 14.4453 78.9293 25.4495 82.76 10 -161.8850 -56.7670 19.5821 -66.3566 102.80 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) 1 238.9965 870.5694 -1097.1985 4.1224 2 -67.3184 13.3114 40.5284 -4.4929 3 -280.8696 131.5276 23.7968 -41.8484 4 -14.9918 -1.2623 -1.1761 -5.8100 5 19.5124 8.2169 0.2542 9.3278 6 13.0260 3.2415 -12.0390 1.4095 7 -11.8224 286.5750 -266.2613 2.8304 8 -260.9285 587.2447 -295.2871 10.3430 9 105.3980 76.5634 -101.7396 26.7406 10 -19.6658 90.8026 -263.7506 -64.2046 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7501 -0.0877 -0.2479 1.0857 0.7238 2 -0.1067 -0.0005 -0.0040 0.1112 0.0741 3 -0.2766 -0.0040 -0.0003 0.2809 0.1873 4 -0.0071 -0.0001 -0.0144 0.0216 0.0144 5 -0.0003 -0.0005 -0.0003 0.0010 0.0007 6 -0.0011 -0.0006 -0.0005 0.0023 0.0015 7 -0.2060 -0.0202 -0.0363 0.2624 0.1750 8 -0.1572 -0.0263 -0.2035 0.3870 0.2580 9 -0.0109 -0.0017 -0.0707 0.0833 0.0556 10 -0.0121 -0.0012 -0.1015 0.1148 0.0765 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4656 eV 277.64 nm f=0.7243 =0.000 113 -> 114 0.68532 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.03677971 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 4.8899 eV 253.55 nm f=0.0745 =0.000 110 -> 114 0.45083 111 -> 114 0.11279 113 -> 115 -0.42393 113 -> 119 -0.18552 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2576 eV 235.82 nm f=0.1874 =0.000 106 -> 114 -0.11588 107 -> 115 0.10732 110 -> 114 0.28196 113 -> 115 0.48285 113 -> 119 -0.17684 113 -> 120 -0.20575 113 -> 121 0.13608 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3839 eV 230.29 nm f=0.0141 =0.000 111 -> 115 -0.10800 111 -> 118 0.13443 111 -> 119 0.17879 111 -> 120 -0.18592 111 -> 122 0.10204 112 -> 116 0.51313 112 -> 117 0.17040 113 -> 116 0.10508 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4050 eV 229.39 nm f=0.0007 =0.000 105 -> 114 0.13140 105 -> 115 -0.12207 108 -> 114 0.34457 108 -> 115 -0.30756 108 -> 120 0.13949 109 -> 114 0.24695 109 -> 115 -0.22926 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.6292 eV 220.25 nm f=0.0017 =0.000 113 -> 117 0.21641 113 -> 118 0.36517 113 -> 123 -0.28432 113 -> 126 0.26774 113 -> 131 -0.12328 113 -> 137 -0.12046 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8217 eV 212.97 nm f=0.1748 =0.000 106 -> 115 0.16745 107 -> 114 0.42668 108 -> 114 0.12979 109 -> 114 -0.24335 110 -> 114 -0.13192 111 -> 114 -0.17036 112 -> 114 0.21919 113 -> 119 -0.14161 113 -> 120 -0.10630 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9603 eV 208.02 nm f=0.2571 =0.000 107 -> 114 0.14570 108 -> 114 -0.10066 108 -> 115 -0.16245 109 -> 114 -0.20667 110 -> 114 0.28590 112 -> 115 -0.11071 113 -> 115 0.11550 113 -> 116 0.16266 113 -> 117 -0.19858 113 -> 119 0.28804 113 -> 120 0.18242 113 -> 121 -0.10008 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9820 eV 207.26 nm f=0.0554 =0.000 105 -> 114 0.11599 108 -> 114 0.35429 108 -> 115 0.24271 109 -> 114 0.17314 109 -> 115 0.19088 110 -> 114 0.14233 112 -> 114 0.10861 113 -> 117 -0.13927 113 -> 119 0.14925 113 -> 120 0.11577 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.0447 eV 205.11 nm f=0.0763 =0.000 107 -> 114 0.10697 110 -> 114 0.17258 113 -> 116 -0.16424 113 -> 117 0.44885 113 -> 118 0.12434 113 -> 119 0.14300 113 -> 121 -0.10916 113 -> 123 0.17026 113 -> 126 -0.14409 113 -> 129 -0.11803 113 -> 131 0.13624 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97117 -24.79256 -24.78316 -19.20506 -14.49585 Alpha occ. eigenvalues -- -14.43411 -14.40056 -14.39601 -14.39394 -10.36090 Alpha occ. eigenvalues -- -10.35669 -10.34420 -10.33145 -10.33074 -10.31242 Alpha occ. eigenvalues -- -10.31199 -10.30404 -10.30024 -10.29450 -10.29271 Alpha occ. eigenvalues -- -10.28678 -10.28406 -10.28012 -10.27855 -10.27674 Alpha occ. eigenvalues -- -10.27670 -10.27504 -10.27191 -10.26933 -10.26549 Alpha occ. eigenvalues -- -10.24105 -8.05973 -6.02341 -6.01965 -6.01687 Alpha occ. eigenvalues -- -1.33847 -1.33193 -1.19334 -1.13197 -1.07319 Alpha occ. eigenvalues -- -1.01171 -1.00323 -0.98008 -0.97401 -0.95049 Alpha occ. eigenvalues -- -0.92154 -0.90190 -0.89280 -0.86824 -0.86187 Alpha occ. eigenvalues -- -0.85764 -0.83990 -0.82080 -0.76451 -0.74603 Alpha occ. eigenvalues -- -0.73306 -0.72931 -0.72800 -0.71598 -0.69591 Alpha occ. eigenvalues -- -0.69060 -0.67513 -0.66043 -0.64543 -0.63569 Alpha occ. eigenvalues -- -0.62986 -0.62388 -0.61212 -0.60247 -0.58631 Alpha occ. eigenvalues -- -0.58384 -0.57786 -0.56552 -0.56164 -0.55907 Alpha occ. eigenvalues -- -0.54882 -0.54256 -0.53532 -0.53304 -0.52373 Alpha occ. eigenvalues -- -0.52184 -0.51905 -0.51449 -0.51010 -0.50613 Alpha occ. eigenvalues -- -0.49546 -0.48379 -0.48088 -0.47734 -0.47044 Alpha occ. eigenvalues -- -0.46051 -0.45275 -0.45046 -0.44598 -0.44357 Alpha occ. eigenvalues -- -0.44147 -0.44075 -0.43454 -0.42781 -0.42441 Alpha occ. eigenvalues -- -0.40860 -0.40416 -0.38000 -0.37181 -0.36747 Alpha occ. eigenvalues -- -0.36575 -0.35361 -0.34943 -0.34581 -0.33731 Alpha occ. eigenvalues -- -0.33541 -0.32097 -0.29193 Alpha virt. eigenvalues -- -0.03670 -0.00307 0.00463 0.00736 0.01239 Alpha virt. eigenvalues -- 0.01332 0.01908 0.01928 0.02120 0.02562 Alpha virt. eigenvalues -- 0.02667 0.03044 0.03301 0.03955 0.04172 Alpha virt. eigenvalues -- 0.04506 0.04647 0.05043 0.05351 0.05867 Alpha virt. eigenvalues -- 0.06211 0.06375 0.06604 0.06790 0.07136 Alpha virt. eigenvalues -- 0.07293 0.07418 0.07713 0.08110 0.08328 Alpha virt. eigenvalues -- 0.08649 0.08875 0.09039 0.09683 0.09910 Alpha virt. eigenvalues -- 0.10298 0.10512 0.10975 0.11031 0.11372 Alpha virt. eigenvalues -- 0.11455 0.11881 0.12230 0.12348 0.12496 Alpha virt. eigenvalues -- 0.12717 0.13041 0.13267 0.13499 0.13559 Alpha virt. eigenvalues -- 0.13700 0.13842 0.14092 0.14139 0.14338 Alpha virt. eigenvalues -- 0.14447 0.14877 0.15097 0.15252 0.15456 Alpha virt. eigenvalues -- 0.15554 0.15778 0.16143 0.16198 0.16342 Alpha virt. eigenvalues -- 0.16459 0.16974 0.17049 0.17307 0.17507 Alpha virt. eigenvalues -- 0.17626 0.17799 0.18039 0.18332 0.18588 Alpha virt. eigenvalues -- 0.18736 0.18859 0.19238 0.19357 0.19602 Alpha virt. eigenvalues -- 0.19872 0.20142 0.20535 0.20778 0.20838 Alpha virt. eigenvalues -- 0.21206 0.21374 0.21441 0.21660 0.21849 Alpha virt. eigenvalues -- 0.22278 0.22338 0.22512 0.22562 0.23140 Alpha virt. eigenvalues -- 0.23368 0.23608 0.23846 0.24009 0.24660 Alpha virt. eigenvalues -- 0.24815 0.25191 0.25373 0.25576 0.25680 Alpha virt. eigenvalues -- 0.25790 0.26142 0.26387 0.26693 0.26869 Alpha virt. eigenvalues -- 0.26964 0.27184 0.27255 0.27633 0.27703 Alpha virt. eigenvalues -- 0.28163 0.28424 0.28775 0.29003 0.29052 Alpha virt. eigenvalues -- 0.29257 0.29646 0.29720 0.29840 0.30039 Alpha virt. eigenvalues -- 0.30101 0.30612 0.30757 0.31048 0.31135 Alpha virt. eigenvalues -- 0.31297 0.31476 0.31568 0.31897 0.32136 Alpha virt. eigenvalues -- 0.32437 0.32680 0.32913 0.33193 0.33565 Alpha virt. eigenvalues -- 0.33605 0.33820 0.34089 0.34313 0.34563 Alpha virt. eigenvalues -- 0.34834 0.35244 0.35435 0.35698 0.35957 Alpha virt. eigenvalues -- 0.36580 0.36708 0.37081 0.37181 0.37643 Alpha virt. eigenvalues -- 0.37864 0.38141 0.38379 0.38472 0.39064 Alpha virt. eigenvalues -- 0.39264 0.39642 0.39927 0.40377 0.40603 Alpha virt. eigenvalues -- 0.40890 0.40981 0.41287 0.41615 0.42153 Alpha virt. eigenvalues -- 0.42333 0.42584 0.43049 0.43253 0.43648 Alpha virt. eigenvalues -- 0.44007 0.44221 0.44338 0.44674 0.45245 Alpha virt. eigenvalues -- 0.45441 0.45825 0.45952 0.46397 0.46467 Alpha virt. eigenvalues -- 0.46981 0.47226 0.47667 0.47853 0.48426 Alpha virt. eigenvalues -- 0.48680 0.49017 0.49597 0.49722 0.50067 Alpha virt. eigenvalues -- 0.50282 0.50461 0.50958 0.51330 0.51461 Alpha virt. eigenvalues -- 0.51720 0.51914 0.52586 0.52873 0.53163 Alpha virt. eigenvalues -- 0.53987 0.54042 0.54452 0.54600 0.55096 Alpha virt. eigenvalues -- 0.55377 0.56143 0.56344 0.56794 0.56846 Alpha virt. eigenvalues -- 0.57451 0.57964 0.58130 0.58430 0.58890 Alpha virt. eigenvalues -- 0.59426 0.59901 0.60233 0.60567 0.60615 Alpha virt. eigenvalues -- 0.61082 0.61273 0.61640 0.62198 0.62576 Alpha virt. eigenvalues -- 0.62912 0.63097 0.63446 0.63655 0.64137 Alpha virt. eigenvalues -- 0.64213 0.64696 0.65114 0.65623 0.65735 Alpha virt. eigenvalues -- 0.66033 0.66382 0.66748 0.67073 0.67741 Alpha virt. eigenvalues -- 0.67931 0.68054 0.68506 0.68643 0.68956 Alpha virt. eigenvalues -- 0.69796 0.70060 0.70164 0.70512 0.70863 Alpha virt. eigenvalues -- 0.71075 0.71742 0.72016 0.72449 0.72666 Alpha virt. eigenvalues -- 0.72932 0.73253 0.73489 0.73883 0.74159 Alpha virt. eigenvalues -- 0.74431 0.74753 0.75085 0.75563 0.75851 Alpha virt. eigenvalues -- 0.76023 0.76351 0.76745 0.77118 0.77877 Alpha virt. eigenvalues -- 0.77950 0.78214 0.78725 0.78836 0.79224 Alpha virt. eigenvalues -- 0.79542 0.79650 0.80163 0.80268 0.80787 Alpha virt. eigenvalues -- 0.80967 0.81120 0.81504 0.81797 0.81931 Alpha virt. eigenvalues -- 0.82371 0.82561 0.82917 0.83258 0.83494 Alpha virt. eigenvalues -- 0.83654 0.84370 0.84770 0.85010 0.85183 Alpha virt. eigenvalues -- 0.85849 0.85969 0.86327 0.86615 0.87339 Alpha virt. eigenvalues -- 0.87583 0.87765 0.88717 0.88778 0.89107 Alpha virt. eigenvalues -- 0.89126 0.89923 0.90016 0.90478 0.91180 Alpha virt. eigenvalues -- 0.91378 0.91627 0.92179 0.92409 0.92963 Alpha virt. eigenvalues -- 0.93168 0.93603 0.93864 0.94248 0.94376 Alpha virt. eigenvalues -- 0.94759 0.95347 0.95452 0.95791 0.96000 Alpha virt. eigenvalues -- 0.96367 0.96570 0.97001 0.97294 0.97330 Alpha virt. eigenvalues -- 0.97790 0.97950 0.98403 0.98579 0.98932 Alpha virt. eigenvalues -- 0.99141 1.00130 1.00435 1.00565 1.00726 Alpha virt. eigenvalues -- 1.01075 1.01769 1.02123 1.02174 1.02609 Alpha virt. eigenvalues -- 1.03021 1.03268 1.03624 1.04120 1.04903 Alpha virt. eigenvalues -- 1.05125 1.05587 1.06097 1.06240 1.06507 Alpha virt. eigenvalues -- 1.06907 1.07340 1.08024 1.08206 1.08502 Alpha virt. eigenvalues -- 1.09561 1.09885 1.10476 1.11242 1.11267 Alpha virt. eigenvalues -- 1.11801 1.12209 1.12658 1.12993 1.13594 Alpha virt. eigenvalues -- 1.13773 1.14765 1.15330 1.15524 1.16113 Alpha virt. eigenvalues -- 1.16307 1.16924 1.17427 1.18150 1.18368 Alpha virt. eigenvalues -- 1.18748 1.19062 1.20241 1.20552 1.20892 Alpha virt. eigenvalues -- 1.21700 1.22553 1.22766 1.23126 1.24234 Alpha virt. eigenvalues -- 1.24275 1.24618 1.25071 1.25739 1.25884 Alpha virt. eigenvalues -- 1.26241 1.26443 1.27033 1.28039 1.28257 Alpha virt. eigenvalues -- 1.28312 1.29347 1.29692 1.30138 1.31369 Alpha virt. eigenvalues -- 1.31761 1.32753 1.33349 1.33649 1.33811 Alpha virt. eigenvalues -- 1.34076 1.34495 1.34630 1.34955 1.35846 Alpha virt. eigenvalues -- 1.36771 1.37264 1.37919 1.38836 1.39379 Alpha virt. eigenvalues -- 1.39840 1.40023 1.40875 1.41055 1.41885 Alpha virt. eigenvalues -- 1.42134 1.43037 1.43418 1.43903 1.44939 Alpha virt. eigenvalues -- 1.45362 1.46158 1.47043 1.47743 1.48183 Alpha virt. eigenvalues -- 1.48487 1.48787 1.49625 1.49701 1.50032 Alpha virt. eigenvalues -- 1.50534 1.51004 1.51329 1.51984 1.52277 Alpha virt. eigenvalues -- 1.53001 1.53506 1.53604 1.54618 1.55453 Alpha virt. eigenvalues -- 1.56565 1.57311 1.58105 1.58613 1.59109 Alpha virt. eigenvalues -- 1.59805 1.60195 1.61020 1.61110 1.61504 Alpha virt. eigenvalues -- 1.62583 1.63052 1.63805 1.64081 1.65975 Alpha virt. eigenvalues -- 1.66193 1.66596 1.67560 1.67682 1.68409 Alpha virt. eigenvalues -- 1.69990 1.70409 1.71693 1.72086 1.72745 Alpha virt. eigenvalues -- 1.72995 1.74126 1.75331 1.76162 1.76733 Alpha virt. eigenvalues -- 1.78135 1.79371 1.79763 1.80323 1.80616 Alpha virt. eigenvalues -- 1.81370 1.82932 1.83498 1.83918 1.84400 Alpha virt. eigenvalues -- 1.84911 1.85700 1.86493 1.86738 1.87698 Alpha virt. eigenvalues -- 1.89460 1.90750 1.90812 1.92063 1.92744 Alpha virt. eigenvalues -- 1.94001 1.94972 1.95374 1.96677 1.97376 Alpha virt. eigenvalues -- 1.97897 1.98402 1.99167 1.99888 2.01268 Alpha virt. eigenvalues -- 2.01643 2.02164 2.03580 2.04228 2.04425 Alpha virt. eigenvalues -- 2.05152 2.07011 2.07614 2.07886 2.08599 Alpha virt. eigenvalues -- 2.09615 2.10489 2.11292 2.11995 2.13383 Alpha virt. eigenvalues -- 2.13716 2.15078 2.15229 2.15652 2.17204 Alpha virt. eigenvalues -- 2.17938 2.18496 2.19768 2.20831 2.22087 Alpha virt. eigenvalues -- 2.23057 2.23476 2.24512 2.25460 2.26586 Alpha virt. eigenvalues -- 2.28984 2.30165 2.31001 2.31920 2.32725 Alpha virt. eigenvalues -- 2.33941 2.34955 2.35945 2.36883 2.37636 Alpha virt. eigenvalues -- 2.38788 2.39970 2.40926 2.41990 2.42488 Alpha virt. eigenvalues -- 2.44072 2.45135 2.45843 2.47131 2.48389 Alpha virt. eigenvalues -- 2.49279 2.50304 2.52666 2.53110 2.53708 Alpha virt. eigenvalues -- 2.54533 2.55302 2.56067 2.56697 2.58703 Alpha virt. eigenvalues -- 2.59181 2.60229 2.62189 2.62952 2.63001 Alpha virt. eigenvalues -- 2.63989 2.65076 2.65640 2.68151 2.69068 Alpha virt. eigenvalues -- 2.70417 2.70982 2.72024 2.73026 2.73896 Alpha virt. eigenvalues -- 2.76299 2.78041 2.79476 2.81380 2.82726 Alpha virt. eigenvalues -- 2.84271 2.84645 2.86367 2.87112 2.89165 Alpha virt. eigenvalues -- 2.90219 2.91175 2.93112 2.93619 2.94310 Alpha virt. eigenvalues -- 2.95290 2.95742 2.96354 2.96641 2.96998 Alpha virt. eigenvalues -- 2.97284 2.99897 3.00215 3.00678 3.00977 Alpha virt. eigenvalues -- 3.02145 3.02695 3.03311 3.04693 3.05919 Alpha virt. eigenvalues -- 3.06433 3.08585 3.09034 3.09952 3.10794 Alpha virt. eigenvalues -- 3.12784 3.13717 3.15495 3.16058 3.16287 Alpha virt. eigenvalues -- 3.18696 3.19042 3.20227 3.20356 3.21333 Alpha virt. eigenvalues -- 3.21548 3.22316 3.23131 3.24520 3.24711 Alpha virt. eigenvalues -- 3.25482 3.25935 3.27657 3.29028 3.29769 Alpha virt. eigenvalues -- 3.30096 3.30374 3.31265 3.33280 3.33754 Alpha virt. eigenvalues -- 3.34449 3.35998 3.36786 3.37727 3.38414 Alpha virt. eigenvalues -- 3.38937 3.40035 3.40129 3.41252 3.41539 Alpha virt. eigenvalues -- 3.42403 3.42818 3.44049 3.44358 3.45175 Alpha virt. eigenvalues -- 3.46013 3.46445 3.46677 3.47187 3.48174 Alpha virt. eigenvalues -- 3.48458 3.49265 3.49506 3.50280 3.50839 Alpha virt. eigenvalues -- 3.51436 3.51945 3.52300 3.52744 3.52863 Alpha virt. eigenvalues -- 3.53967 3.54503 3.55230 3.55406 3.56060 Alpha virt. eigenvalues -- 3.56578 3.56631 3.56887 3.58080 3.58711 Alpha virt. eigenvalues -- 3.59810 3.61031 3.62200 3.62449 3.63040 Alpha virt. eigenvalues -- 3.63699 3.64560 3.65363 3.66237 3.66513 Alpha virt. eigenvalues -- 3.66841 3.67416 3.67687 3.67784 3.68746 Alpha virt. eigenvalues -- 3.69277 3.70173 3.70566 3.70819 3.72013 Alpha virt. eigenvalues -- 3.72345 3.72995 3.73522 3.73706 3.74013 Alpha virt. eigenvalues -- 3.74385 3.75412 3.75791 3.76318 3.76875 Alpha virt. eigenvalues -- 3.77584 3.78175 3.78813 3.79360 3.80393 Alpha virt. eigenvalues -- 3.81456 3.81632 3.81843 3.83450 3.83818 Alpha virt. eigenvalues -- 3.84236 3.85320 3.85434 3.86152 3.87327 Alpha virt. eigenvalues -- 3.89304 3.89942 3.90517 3.90899 3.91501 Alpha virt. eigenvalues -- 3.91976 3.92950 3.93457 3.94850 3.95264 Alpha virt. eigenvalues -- 3.96650 3.96965 3.97773 3.98700 3.99249 Alpha virt. eigenvalues -- 4.01002 4.02240 4.03760 4.04677 4.05301 Alpha virt. eigenvalues -- 4.05809 4.06896 4.07678 4.08110 4.10345 Alpha virt. eigenvalues -- 4.11167 4.12318 4.12820 4.14091 4.14512 Alpha virt. eigenvalues -- 4.14683 4.15710 4.16397 4.17531 4.19448 Alpha virt. eigenvalues -- 4.20232 4.21094 4.22683 4.23240 4.24101 Alpha virt. eigenvalues -- 4.25450 4.26374 4.28120 4.28864 4.30876 Alpha virt. eigenvalues -- 4.31794 4.33356 4.33828 4.36708 4.39392 Alpha virt. eigenvalues -- 4.45620 4.46394 4.47932 4.51241 4.59055 Alpha virt. eigenvalues -- 4.59267 4.60666 4.62979 4.64130 4.64981 Alpha virt. eigenvalues -- 4.71616 4.75476 4.76412 4.83574 4.87888 Alpha virt. eigenvalues -- 4.88646 4.89408 4.90220 4.91598 4.94102 Alpha virt. eigenvalues -- 4.94669 5.02542 5.08136 5.09968 5.10427 Alpha virt. eigenvalues -- 5.11449 5.13794 5.14857 5.15323 5.17663 Alpha virt. eigenvalues -- 5.19959 5.21111 5.21451 5.26190 5.26969 Alpha virt. eigenvalues -- 5.30409 5.33367 5.34645 5.35463 5.37796 Alpha virt. eigenvalues -- 5.40111 5.42342 5.47495 5.48734 5.53995 Alpha virt. eigenvalues -- 5.61705 5.62027 5.65423 5.73470 5.74196 Alpha virt. eigenvalues -- 5.83964 5.87129 6.00911 6.03487 6.41237 Alpha virt. eigenvalues -- 6.51294 6.56546 6.68660 6.82265 6.92501 Alpha virt. eigenvalues -- 7.07530 7.17276 7.27247 7.34175 7.57003 Alpha virt. eigenvalues -- 8.24148 8.33084 8.34935 8.35348 8.36565 Alpha virt. eigenvalues -- 8.37794 8.39814 8.40855 8.42848 8.46166 Alpha virt. eigenvalues -- 8.47419 8.50326 8.50546 8.50966 8.51576 Alpha virt. eigenvalues -- 8.55789 8.56828 8.57933 8.59111 8.59389 Alpha virt. eigenvalues -- 8.60637 8.61127 8.61474 8.62546 8.63970 Alpha virt. eigenvalues -- 8.64090 8.64593 8.66742 8.66937 8.68156 Alpha virt. eigenvalues -- 8.70173 8.73787 8.74744 8.77748 8.79223 Alpha virt. eigenvalues -- 8.79525 8.80927 8.83106 8.83262 8.84596 Alpha virt. eigenvalues -- 8.84754 8.86208 8.86872 8.87312 8.88054 Alpha virt. eigenvalues -- 8.90969 8.91806 8.96378 8.97474 9.01252 Alpha virt. eigenvalues -- 9.02851 9.05854 9.14574 9.24077 9.24732 Alpha virt. eigenvalues -- 9.27106 9.32961 9.33945 9.58832 9.63572 Alpha virt. eigenvalues -- 9.83306 9.85410 17.42540 17.84371 17.93165 Alpha virt. eigenvalues -- 23.77454 23.79250 23.93263 24.00111 24.05015 Alpha virt. eigenvalues -- 24.08153 24.08791 24.09584 24.11181 24.12873 Alpha virt. eigenvalues -- 24.13932 24.14692 24.16751 24.18074 24.21989 Alpha virt. eigenvalues -- 24.23401 24.24764 24.26136 24.28027 24.32198 Alpha virt. eigenvalues -- 24.32532 24.36346 35.66356 35.68740 35.79203 Alpha virt. eigenvalues -- 35.83310 35.94601 50.21755 66.89007 66.94208 Alpha virt. eigenvalues -- 189.39678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.584448 -0.004874 0.000022 -0.004083 -0.054284 -0.168870 2 F -0.004874 9.279659 -0.001245 -0.002945 -0.012122 0.000268 3 F 0.000022 -0.001245 9.364270 0.000020 0.000046 -0.000002 4 O -0.004083 -0.002945 0.000020 8.354390 -0.027557 -0.005859 5 N -0.054284 -0.012122 0.000046 -0.027557 6.719255 0.008784 6 N -0.168870 0.000268 -0.000002 -0.005859 0.008784 7.100828 7 N -0.016559 0.000889 -0.000012 0.020188 0.144784 0.001834 8 N -0.000717 0.001469 0.000113 -0.002792 0.055960 -0.000119 9 N 0.000062 0.000000 0.000000 -0.000000 -0.000000 0.000021 10 C -0.542238 -0.114028 -0.000038 0.422659 -0.043597 -0.108666 11 C 0.398702 -0.092036 0.000382 -0.174057 -0.100798 -0.276261 12 C 0.799955 0.082775 0.001873 -0.036763 -0.732264 0.064591 13 C -0.209629 -0.061272 0.005940 -0.092099 0.125370 0.017144 14 C -0.028153 0.016458 -0.000601 0.084936 -0.012159 -0.001552 15 C -1.444674 0.023237 0.000030 0.022366 -0.056893 0.262496 16 C -0.115072 0.219072 -0.022598 0.028805 0.168963 0.015552 17 C -0.069782 -0.004451 -0.070998 -0.170871 0.214708 0.022640 18 C 2.325476 0.003967 -0.000001 -0.068216 -0.029136 0.029246 19 C -0.018049 -0.017553 -0.145596 0.021343 0.039358 0.000542 20 C 0.007081 -0.001309 -0.123689 0.049089 -0.039773 0.002507 21 C 0.005994 -0.019589 -0.001271 -0.020657 0.302680 0.010163 22 C -2.604967 -0.004980 -0.000001 0.013802 0.015465 0.194790 23 C -0.012119 0.042334 0.349983 0.008389 0.050928 0.000445 24 C 0.331615 0.000153 -0.000000 -0.017103 0.001166 -0.219910 25 C -0.001101 -0.003058 -0.000026 0.023912 -0.157069 -0.000107 26 C -0.262024 -0.000000 -0.000000 -0.002593 0.000006 0.025678 27 C 0.198921 0.000007 -0.000000 0.002781 0.002563 0.098583 28 C 0.028596 0.000001 0.000000 -0.000565 0.000020 -0.008400 29 C -0.037358 -0.000005 -0.000000 0.006733 0.000842 0.053441 30 C -0.050389 0.000000 -0.000000 0.000429 0.000332 0.025866 31 C -0.014101 -0.000000 -0.000000 0.000102 0.000031 0.001290 32 H -0.180748 0.026565 -0.000073 -0.008375 -0.019869 0.013479 33 H -0.055996 0.003446 0.000004 0.018748 0.031463 -0.033006 34 H -0.088980 -0.038733 -0.000285 0.012949 0.088358 0.011606 35 H 0.001979 -0.000372 0.000053 -0.022592 -0.000286 -0.013811 36 H -0.008206 0.000884 -0.000759 0.008243 0.008652 0.005308 37 H 0.008090 -0.000788 -0.000008 0.004009 -0.001725 0.005908 38 H 0.001681 -0.000130 0.000095 0.110681 -0.012570 -0.000410 39 H -0.003065 -0.001087 -0.004733 0.018775 -0.002037 0.003762 40 H 0.001693 -0.015704 -0.011421 0.000113 -0.002362 -0.000060 41 H 0.000209 0.000715 -0.010330 0.000090 -0.001914 -0.000047 42 H 0.000834 0.008668 0.000004 -0.000859 -0.046350 0.000260 43 H -0.233907 -0.000121 -0.000000 -0.000298 -0.000361 0.009330 44 H -0.000072 -0.000074 -0.000030 0.001695 0.032483 -0.000122 45 H 0.022597 0.000003 -0.000000 0.000197 -0.000025 0.004411 46 H -0.010039 -0.000007 -0.000000 0.004457 -0.000890 0.008748 47 H -0.000393 -0.000000 0.000000 -0.000008 0.000000 -0.000243 48 H 0.001663 0.000000 0.000000 -0.000085 0.000003 -0.000496 7 8 9 10 11 12 1 S -0.016559 -0.000717 0.000062 -0.542238 0.398702 0.799955 2 F 0.000889 0.001469 0.000000 -0.114028 -0.092036 0.082775 3 F -0.000012 0.000113 0.000000 -0.000038 0.000382 0.001873 4 O 0.020188 -0.002792 -0.000000 0.422659 -0.174057 -0.036763 5 N 0.144784 0.055960 -0.000000 -0.043597 -0.100798 -0.732264 6 N 0.001834 -0.000119 0.000021 -0.108666 -0.276261 0.064591 7 N 7.169804 -0.017371 -0.000000 -0.103344 -0.124938 -0.434566 8 N -0.017371 6.919078 0.000000 -0.004865 0.003319 0.043464 9 N -0.000000 0.000000 6.910057 -0.000008 0.000020 -0.000000 10 C -0.103344 -0.004865 -0.000008 14.269303 -1.492522 -3.447030 11 C -0.124938 0.003319 0.000020 -1.492522 8.460841 0.651773 12 C -0.434566 0.043464 -0.000000 -3.447030 0.651773 14.955415 13 C 0.157618 -0.016699 -0.000001 2.469016 -1.480998 -2.367205 14 C -0.020324 0.000315 0.000000 0.142736 -0.355342 -0.023449 15 C -0.023616 0.003055 -0.000001 -1.844769 0.863199 0.425640 16 C 0.099690 0.008841 -0.000000 -0.512152 -0.634735 -0.843613 17 C 0.180197 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-0.000815 0.006262 34 H -0.002304 -0.007567 0.001174 -0.003678 0.000518 -0.034410 35 H -0.011460 0.009460 -0.003932 0.000120 0.000450 -0.000031 36 H -0.014356 0.000872 -0.003157 -0.001041 -0.001393 -0.000019 37 H 0.581799 -0.000592 0.000315 0.000085 -0.000182 -0.000017 38 H -0.000592 0.441449 -0.023417 -0.000394 0.000031 0.001045 39 H 0.000315 -0.023417 0.681016 0.002578 0.000208 -0.000061 40 H 0.000085 -0.000394 0.002578 0.661406 0.001511 0.000161 41 H -0.000182 0.000031 0.000208 0.001511 0.634483 -0.000062 42 H -0.000017 0.001045 -0.000061 0.000161 -0.000062 0.608629 43 H -0.001361 -0.000289 0.000055 -0.000004 0.000002 -0.000116 44 H 0.000018 -0.004821 -0.000429 -0.000012 0.000089 0.001038 45 H 0.000660 0.000127 -0.000007 -0.000000 -0.000000 0.000012 46 H 0.000965 -0.005990 0.000923 0.000002 -0.000023 -0.000020 47 H -0.000025 -0.000014 0.000000 0.000000 0.000000 -0.000000 48 H 0.000009 0.000260 -0.000041 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.233907 -0.000072 0.022597 -0.010039 -0.000393 0.001663 2 F -0.000121 -0.000074 0.000003 -0.000007 -0.000000 0.000000 3 F -0.000000 -0.000030 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000298 0.001695 0.000197 0.004457 -0.000008 -0.000085 5 N -0.000361 0.032483 -0.000025 -0.000890 0.000000 0.000003 6 N 0.009330 -0.000122 0.004411 0.008748 -0.000243 -0.000496 7 N 0.000060 -0.057395 0.000045 -0.001864 -0.000004 0.000011 8 N -0.000007 -0.027317 -0.000000 -0.000054 -0.000000 0.000001 9 N -0.000038 -0.000000 0.000182 -0.000185 -0.000126 0.000317 10 C 0.019338 0.010304 -0.007639 0.034458 0.000353 -0.002541 11 C -0.007631 0.000751 -0.001684 -0.007369 0.000176 0.000590 12 C -0.019191 -0.009339 0.006457 -0.014960 -0.000273 0.001132 13 C 0.007628 0.002633 -0.001129 0.009608 0.000040 -0.000459 14 C -0.007607 0.000402 0.000267 -0.001373 0.000021 0.000359 15 C -0.001661 0.000524 -0.005965 -0.046379 0.001810 0.005865 16 C 0.002130 0.001690 0.000001 -0.000567 0.000002 0.000003 17 C 0.000707 0.002176 -0.000229 -0.000814 0.000002 -0.000079 18 C -0.195072 -0.000528 0.021076 -0.015494 -0.002422 -0.001585 19 C -0.000018 0.001705 0.000029 -0.000227 -0.000000 0.000007 20 C 0.000011 -0.000933 -0.000014 -0.000955 0.000000 0.000017 21 C -0.000719 -0.026671 0.000118 -0.000491 -0.000005 0.000013 22 C 0.589292 -0.000008 -0.029427 0.020743 0.007575 -0.001941 23 C 0.000054 -0.000772 -0.000003 -0.000087 0.000000 -0.000002 24 C -0.069803 0.000070 -0.046994 -0.151340 0.028755 0.040300 25 C 0.000084 0.428261 0.000008 0.000162 0.000000 -0.000015 26 C 0.094913 -0.000045 0.388322 0.003330 -0.021336 -0.004063 27 C -0.017723 -0.000115 0.005464 0.395468 -0.007032 -0.026276 28 C -0.028858 0.000011 0.018392 -0.024764 0.378490 0.022586 29 C 0.014678 0.000057 -0.016674 0.131022 0.010733 0.368136 30 C 0.014810 0.000008 -0.010481 0.016534 -0.004091 -0.004163 31 C 0.003383 0.000000 0.008528 0.024170 -0.069911 -0.078435 32 H 0.009181 -0.000016 -0.000307 -0.000607 0.000003 -0.000013 33 H -0.004624 -0.003148 -0.000413 -0.003035 0.000009 -0.000015 34 H 0.005644 0.002893 -0.000774 0.000314 0.000028 -0.000018 35 H 0.000006 -0.000031 -0.000047 -0.004533 0.000005 0.000202 36 H -0.000093 -0.000001 -0.000036 -0.000073 0.000001 -0.000014 37 H -0.001361 0.000018 0.000660 0.000965 -0.000025 0.000009 38 H -0.000289 -0.004821 0.000127 -0.005990 -0.000014 0.000260 39 H 0.000055 -0.000429 -0.000007 0.000923 0.000000 -0.000041 40 H -0.000004 -0.000012 -0.000000 0.000002 0.000000 0.000000 41 H 0.000002 0.000089 -0.000000 -0.000023 0.000000 0.000001 42 H -0.000116 0.001038 0.000012 -0.000020 -0.000000 0.000000 43 H 0.840617 0.000003 -0.040093 0.000696 0.001989 -0.000472 44 H 0.000003 0.626392 -0.000000 0.000056 0.000000 -0.000002 45 H -0.040093 -0.000000 0.692332 -0.002485 -0.010628 0.001951 46 H 0.000696 0.000056 -0.002485 0.685066 0.001622 -0.013896 47 H 0.001989 0.000000 -0.010628 0.001622 0.617585 -0.000732 48 H -0.000472 -0.000002 0.001951 -0.013896 -0.000732 0.610939 Mulliken charges: 1 1 S -0.479170 2 F -0.314087 3 F -0.329117 4 O -0.581528 5 N 0.341821 6 N -0.161583 7 N -0.415224 8 N -0.389808 9 N -0.243343 10 C 0.169751 11 C 0.017593 12 C -0.276247 13 C 0.183491 14 C -0.335473 15 C 0.868339 16 C 0.249327 17 C 0.010685 18 C -0.084213 19 C -0.002410 20 C -0.194772 21 C 0.329023 22 C 0.476097 23 C -0.224000 24 C 0.761455 25 C 0.228283 26 C -0.158471 27 C -0.057118 28 C -0.313191 29 C -0.436076 30 C 0.698858 31 C -0.640950 32 H 0.046150 33 H 0.163335 34 H 0.092737 35 H 0.070299 36 H 0.043658 37 H 0.068421 38 H 0.461461 39 H 0.050570 40 H 0.067515 41 H 0.062013 42 H 0.018749 43 H 0.015455 44 H 0.018619 45 H 0.003877 46 H -0.029824 47 H 0.068045 48 H 0.080978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.479170 2 F -0.314087 3 F -0.329117 4 O -0.120067 5 N 0.341821 6 N -0.161583 7 N -0.415224 8 N -0.389808 9 N -0.243343 10 C 0.169751 11 C 0.063743 12 C -0.020175 13 C 0.183491 14 C -0.153096 15 C 0.868339 16 C 0.249327 17 C 0.061255 18 C -0.084213 19 C 0.065105 20 C -0.132759 21 C 0.347772 22 C 0.491553 23 C -0.224000 24 C 0.761455 25 C 0.246903 26 C -0.154595 27 C -0.086942 28 C -0.245146 29 C -0.355099 30 C 0.698858 31 C -0.640950 Electronic spatial extent (au): = 17355.8952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6820 Y= -3.1631 Z= 4.5230 Tot= 7.2377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -256.6512 YY= -195.3229 ZZ= -172.4217 XY= -5.9102 XZ= 24.5577 YZ= -5.8725 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5193 YY= 12.8091 ZZ= 35.7102 XY= -5.9102 XZ= 24.5577 YZ= -5.8725 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -562.5734 YYY= 8.5049 ZZZ= -41.4713 XYY= 12.8344 XXY= -138.8877 XXZ= 214.2528 XZZ= -28.3874 YZZ= 15.6497 YYZ= -37.5779 XYZ= 25.0231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26135.1043 YYYY= -3133.1091 ZZZZ= -2009.7157 XXXY= -785.6849 XXXZ= 1522.1824 YYYX= 349.5162 YYYZ= 48.2553 ZZZX= 32.2563 ZZZY= 162.2407 XXYY= -4019.3623 XXZZ= -3497.3060 YYZZ= -845.8817 XXYZ= 85.7862 YYXZ= 61.6204 ZZXY= -51.1929 N-N= 3.096299157232D+03 E-N=-1.040096713310D+04 KE= 1.790034513445D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\02-Jul-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(N States=10) nosymm scrf=(cpcm, solvent=n-hexane)\\Ravuconazole_Conforme r3D_COMPOUND_CID_467825_CAM_opt_n-hexane_UV\\0,1\S,0,0.739668,-1.75977 2,2.566659\F,0,-3.543448,-1.055003,1.754652\F,0,-7.013404,-1.082251,-1 .381411\O,0,-0.862328,0.244487,-1.287208\N,0,-2.099023,2.037835,0.6914 9\N,0,1.5369,-1.035403,0.247053\N,0,-1.809535,2.731383,-0.433504\N,0,- 3.459873,3.749801,0.707971\N,0,8.61217,1.017432,-1.643664\C,0,-1.54899 ,-0.22737,-0.153781\C,0,-0.892899,-1.582421,0.254271\C,0,-1.400883,0.8 0109,0.990623\C,0,-3.031318,-0.457721,-0.478488\C,0,-0.803453,-2.53693 9,-0.940209\C,0,0.470512,-1.411107,0.874469\C,0,-3.957856,-0.859275,0. 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4\H,0,7.236035,-0.286042,1.280174\H,0,5.216743,0.693646,-2.38024\\Vers ion=ES64L-G16RevA.03\HF=-1795.2008893\RMSD=5.430e-09\PG=C01 [X(C22H17F 2N5O1S1)]\\@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 1 days 9 hours 54 minutes 43.6 seconds. Elapsed time: 0 days 8 hours 29 minutes 10.4 seconds. File lengths (MBytes): RWF= 5041 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 05:38:46 2023.