Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23305.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= 23307. 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 7-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------- # PW6B95D3/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solvent=dmso) -------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=21,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.90263 8.1033 6.70714 F -1.69755 11.03106 3.03332 F 2.32138 9.16908 -0.07399 O 1.17722 8.31521 4.49273 N 1.07958 11.28679 4.98064 N 2.36559 11.07033 5.32456 N 2.15811 13.02541 4.21169 N -0.4806 7.32632 6.51178 N 3.57726 4.01514 12.02841 C 2.9682 12.14025 4.84318 C 0.97681 12.44867 4.31589 C 0.04692 10.31385 5.24096 C 0.06346 9.13361 4.23966 C -1.25823 8.3194 4.39599 C -1.26275 7.08975 3.48717 C -1.42802 7.89549 5.82443 C -2.17055 7.37488 8.07238 C -0.87725 7.02782 7.79549 C 2.82083 4.52522 11.31293 C 0.06907 6.38524 8.71245 C -0.20954 6.27032 10.07851 C 0.68623 5.65944 10.93397 C 1.88985 5.15319 10.43246 C 2.18154 5.26513 9.07033 C 1.27583 5.87575 8.2232 C 0.19293 9.62957 2.81204 C 1.22144 9.17129 1.9952 C 1.31795 9.62758 0.69382 C 0.42452 10.53319 0.15349 C -0.6038 11.00036 0.96024 C -0.69758 10.54247 2.25911 H 4.02897 12.28956 4.9588 H 0.03683 12.82472 3.9478 H 0.99124 7.85361 5.32841 H -2.08515 8.9753 4.12542 H -2.72736 7.23229 8.98212 H -1.12789 6.67177 10.48242 H 0.46423 5.57728 11.98785 H 3.11096 4.87286 8.68392 H 1.49513 5.95718 7.1692 H 1.93759 8.4642 2.38189 H 0.53508 10.86458 -0.86805 H -1.3282 11.71368 0.59632 H -0.90755 10.83156 5.20966 H 0.19926 9.92115 6.24341 H -0.41245 6.45216 3.72174 H -2.17838 6.51844 3.62767 H -1.19789 7.38758 2.4422 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902626 8.103296 6.707136 2 9 0 -1.697547 11.031065 3.033318 3 9 0 2.321382 9.169082 -0.073993 4 8 0 1.177222 8.315207 4.492729 5 7 0 1.079580 11.286791 4.980642 6 7 0 2.365590 11.070334 5.324565 7 7 0 2.158110 13.025410 4.211694 8 7 0 -0.480596 7.326320 6.511783 9 7 0 3.577256 4.015137 12.028407 10 6 0 2.968202 12.140251 4.843179 11 6 0 0.976807 12.448671 4.315888 12 6 0 0.046924 10.313850 5.240962 13 6 0 0.063463 9.133608 4.239663 14 6 0 -1.258225 8.319399 4.395988 15 6 0 -1.262751 7.089747 3.487168 16 6 0 -1.428023 7.895493 5.824426 17 6 0 -2.170547 7.374877 8.072379 18 6 0 -0.877247 7.027816 7.795490 19 6 0 2.820834 4.525215 11.312930 20 6 0 0.069065 6.385242 8.712451 21 6 0 -0.209541 6.270315 10.078509 22 6 0 0.686234 5.659440 10.933965 23 6 0 1.889846 5.153190 10.432461 24 6 0 2.181539 5.265131 9.070329 25 6 0 1.275829 5.875749 8.223199 26 6 0 0.192925 9.629566 2.812042 27 6 0 1.221440 9.171286 1.995200 28 6 0 1.317945 9.627577 0.693817 29 6 0 0.424521 10.533186 0.153490 30 6 0 -0.603795 11.000362 0.960239 31 6 0 -0.697583 10.542471 2.259114 32 1 0 4.028969 12.289557 4.958800 33 1 0 0.036834 12.824723 3.947804 34 1 0 0.991242 7.853614 5.328405 35 1 0 -2.085155 8.975304 4.125424 36 1 0 -2.727360 7.232291 8.982125 37 1 0 -1.127889 6.671767 10.482418 38 1 0 0.464226 5.577284 11.987854 39 1 0 3.110955 4.872863 8.683922 40 1 0 1.495128 5.957176 7.169198 41 1 0 1.937585 8.464203 2.381888 42 1 0 0.535077 10.864577 -0.868052 43 1 0 -1.328201 11.713681 0.596319 44 1 0 -0.907545 10.831558 5.209662 45 1 0 0.199262 9.921147 6.243410 46 1 0 -0.412453 6.452165 3.721739 47 1 0 -2.178379 6.518445 3.627673 48 1 0 -1.197886 7.387577 2.442198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849844 0.000000 3 F 8.626116 5.410559 0.000000 4 O 4.646898 4.215455 4.784679 0.000000 5 N 5.382693 3.401456 5.619261 3.012956 0.000000 6 N 6.202332 4.664808 5.723735 3.113663 1.348688 7 N 7.487689 4.498008 5.767585 4.819454 2.185704 8 N 2.551095 5.225497 7.390487 2.793356 4.523701 9 N 9.328335 12.568151 13.213949 9.002067 10.430068 10 C 7.364643 5.125925 5.781419 4.238088 2.077061 11 C 6.296852 3.287364 5.642220 4.142097 1.342544 12 C 3.966870 2.903665 5.893420 2.414953 1.442484 13 C 3.993451 2.856006 4.868992 1.405091 2.493540 14 C 2.844672 3.066432 5.789324 2.437371 3.822639 15 C 3.752954 3.991117 5.463654 2.909703 5.033106 16 C 1.731131 4.206511 7.104324 2.955821 4.301273 17 C 1.711848 6.243683 9.474174 4.990558 5.951910 18 C 2.538372 6.275124 8.760423 4.097127 5.467304 19 C 8.171536 11.458352 12.307598 7.973747 9.425961 20 C 3.975418 7.546995 9.488113 4.770622 6.242814 21 C 4.688143 8.632127 10.857335 6.107834 7.267401 22 C 6.059574 9.846674 11.669037 6.984532 8.201454 23 C 6.748997 10.107726 11.256073 6.766580 8.246207 24 C 6.283995 9.205368 9.943793 5.591604 7.362081 25 C 4.971911 7.896399 8.987915 4.458372 6.311265 26 C 5.204200 2.363693 3.615463 2.349700 2.869735 27 C 6.352233 3.613440 2.343382 2.640545 3.661741 28 C 7.503110 4.066477 1.344111 4.021673 4.602899 29 C 7.741095 3.611712 2.347469 4.931023 4.929343 30 C 6.834065 2.344119 3.602760 4.781272 4.368001 31 C 5.531427 1.355745 4.055088 3.669419 3.334522 32 H 8.284230 6.171245 6.162972 4.913771 3.115271 33 H 6.208560 2.657362 5.895568 4.683285 2.125867 34 H 4.138291 4.753231 5.717135 0.972631 3.451876 35 H 2.844977 2.359892 6.090174 3.348693 4.011224 36 H 2.442323 7.132987 10.547712 6.047573 6.851542 37 H 4.410411 8.649687 11.382964 6.625014 7.512716 38 H 6.752956 10.705172 12.721564 8.011335 9.059699 39 H 7.106795 9.642327 9.786828 5.758051 7.679794 40 H 4.915239 7.283064 7.966357 3.581181 5.776440 41 H 6.501205 4.497480 2.583700 2.248555 3.931501 42 H 8.765041 4.498112 2.587686 5.970729 5.889140 43 H 7.270198 2.557605 4.499306 5.745327 5.020153 44 H 3.696781 2.323872 6.411459 3.345485 2.051427 45 H 3.625098 3.890308 6.706607 2.569111 2.057796 46 H 4.223718 4.805384 5.409535 2.567570 5.213886 47 H 3.538273 4.576920 6.401254 3.903426 5.931437 48 H 4.648450 3.724794 4.678699 3.272050 5.180195 6 7 8 9 10 6 N 0.000000 7 N 2.259171 0.000000 8 N 4.850557 6.688259 0.000000 9 N 9.807417 12.012493 7.606789 0.000000 10 C 1.318937 1.355924 6.152429 10.863514 0.000000 11 C 2.201354 1.318697 5.760595 11.720485 2.082982 12 C 2.440383 3.587347 3.289164 9.909916 3.468117 13 C 3.198079 4.419780 2.953781 9.960423 4.223937 14 C 4.643483 5.818234 2.463230 10.008115 5.715031 15 C 5.690866 6.889073 3.133054 10.287451 6.726613 16 C 4.972019 6.463536 1.301551 8.865628 6.189314 17 C 6.464010 8.097573 2.300816 7.744369 7.716428 18 C 5.741377 7.617619 1.376350 6.843714 7.045609 19 C 8.882924 11.095948 6.465032 1.159423 9.993406 20 C 6.221084 8.289316 2.455747 5.377766 7.516408 21 C 7.229901 9.255085 3.729632 4.819519 8.483094 22 C 7.972664 10.080320 4.867820 3.501363 9.181828 23 C 7.831317 10.037019 5.070819 2.586419 9.012322 24 C 6.911223 9.155808 4.228667 3.501533 8.108940 25 C 6.047592 8.245498 2.849233 4.820586 7.316601 26 C 3.620643 4.165661 4.409836 11.310035 4.258077 27 C 4.000017 4.543618 5.167238 11.523931 4.469554 28 C 4.962150 4.962520 6.509936 12.848226 5.123874 29 C 5.549441 5.068089 7.178518 13.908212 5.571908 30 C 5.279156 4.722383 6.658333 13.739683 5.397753 31 C 4.365622 4.258232 5.336282 12.502777 4.761121 32 H 2.094545 2.144705 6.883433 10.892631 1.077445 33 H 3.224354 2.147027 6.088855 12.467539 3.140560 34 H 3.498019 5.418127 1.960798 8.143181 4.745426 35 H 5.063222 5.866524 3.314886 10.914362 6.005704 36 H 7.351630 8.954611 3.340566 7.705718 8.582446 37 H 7.625958 9.512547 4.075950 5.620156 8.859080 38 H 8.842409 10.900114 5.825733 3.483232 10.019422 39 H 7.088688 9.347340 4.861777 3.484065 8.221108 40 H 5.504976 7.690664 2.492034 5.631934 6.768362 41 H 3.954043 4.919495 4.919188 10.748862 4.542406 42 H 6.460775 5.753890 8.246988 14.916043 6.337634 43 H 6.034426 5.190947 7.413507 14.629550 6.056142 44 H 3.283844 3.899637 3.763575 10.633547 4.107116 45 H 2.618756 4.195403 2.695804 8.930733 3.814721 46 H 5.622638 7.074984 2.924574 9.531926 6.711243 47 H 6.651826 7.841353 3.442851 10.486478 7.718125 48 H 5.879549 6.795512 4.132769 11.228123 6.760836 11 12 13 14 15 11 C 0.000000 12 C 2.505575 0.000000 13 C 3.439426 1.547852 0.000000 14 C 4.696027 2.528879 1.560203 0.000000 15 C 5.866896 3.896907 2.549992 1.529058 0.000000 16 C 5.365662 2.892119 2.503784 1.499654 2.477764 17 C 7.054109 4.644530 4.772174 3.903883 4.682900 18 C 6.703045 4.263534 4.238302 3.656494 4.325978 19 C 10.730340 8.835817 8.880962 8.881365 9.192118 20 C 7.544464 5.242679 5.249703 4.912689 5.438165 21 C 8.531548 6.310136 6.508848 6.131030 6.725065 22 C 9.485622 7.381228 7.567785 7.321301 7.829375 23 C 9.564003 7.548539 7.584863 7.508278 7.869321 24 C 8.698237 6.686568 6.541154 6.558200 6.809115 25 C 7.652437 5.486409 5.286968 5.200038 5.508917 26 C 3.289890 2.527689 1.516851 2.516199 3.004242 27 C 4.023269 3.635920 2.525855 3.555029 3.567909 28 C 4.603732 4.771058 3.793515 4.696174 4.572022 29 C 4.615155 5.106179 4.334281 5.072601 5.081099 30 C 3.981995 4.383985 3.832052 4.406837 4.702393 31 C 3.266114 3.081879 2.546892 3.134103 3.707942 32 H 3.123195 4.454180 5.118829 6.635762 7.563466 33 H 1.077242 2.824330 3.702732 4.709139 5.898394 34 H 4.705311 2.636692 1.919510 2.479205 3.009008 35 H 4.634238 2.753523 2.157468 1.089601 2.153844 36 H 7.918664 5.584708 5.821911 4.936883 5.688581 37 H 8.707954 6.489824 6.815568 6.306846 7.009024 38 H 10.312020 8.254075 8.534783 8.253633 8.805206 39 H 9.001510 7.130680 6.869687 7.025292 7.144937 40 H 7.109820 4.979558 4.552094 4.566371 4.737717 41 H 4.532045 3.894881 2.722456 3.780313 3.654165 42 H 5.438540 6.153182 5.413633 6.115879 6.037340 43 H 4.437169 5.042143 4.676266 5.095442 5.453628 44 H 2.639066 1.086284 2.183298 2.663829 4.134526 45 H 3.272353 1.087347 2.157235 2.846548 4.213215 46 H 6.183942 4.175126 2.772161 2.157894 1.088366 47 H 6.752512 4.686126 3.498495 2.163429 1.088348 48 H 5.818477 4.236237 2.805442 2.165463 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423979 0.000000 18 C 2.222906 1.367386 0.000000 19 C 7.715908 6.598153 5.684294 0.000000 20 C 3.586477 2.530797 1.466024 4.218344 0.000000 21 C 4.714141 3.014989 2.496360 3.708415 1.398908 22 C 5.964680 4.392334 3.763901 2.446753 2.417191 23 C 6.305749 5.195447 4.257305 1.426996 2.791349 24 C 5.521198 4.938379 3.753458 2.446514 2.417700 25 C 4.140567 3.761335 2.479099 3.709100 1.398295 26 C 3.835223 6.191992 5.722685 10.257943 6.734672 27 C 4.828071 7.187821 6.530108 10.533951 7.362844 28 C 6.071540 8.466842 7.874731 11.876798 8.739046 29 C 6.522949 8.911683 8.507784 12.898493 9.517752 30 C 5.829226 8.135194 7.910534 12.682028 9.047036 31 C 4.500165 6.782133 6.560224 11.426207 7.714652 32 H 7.059452 8.501909 7.733284 10.105423 8.039383 33 H 5.474014 7.182303 7.017433 11.440174 8.010606 34 H 2.469946 4.213727 3.203077 7.088031 3.802406 35 H 2.117645 4.259943 4.326793 9.774061 5.691213 36 H 3.478387 1.076108 2.207449 6.598740 2.934316 37 H 4.825399 2.718416 2.721980 4.570541 2.155824 38 H 6.851463 5.050180 4.634599 2.667578 3.396647 39 H 6.157543 5.876081 4.619404 2.667717 3.397234 40 H 3.756367 4.032714 2.677065 4.580232 2.144417 41 H 4.847867 7.102469 6.268459 9.800983 6.920222 42 H 7.580137 9.971445 9.579789 13.920794 10.586201 43 H 6.474691 8.684828 8.601672 13.554862 9.808986 44 H 3.044554 4.662506 4.599552 9.535232 5.743955 45 H 2.631896 3.929964 3.455313 7.854219 4.314596 46 H 2.745154 4.782297 4.140393 8.473102 5.014334 47 H 2.699077 4.526472 4.395805 9.382338 5.560910 48 H 3.427887 5.713595 5.374939 10.150523 6.475022 21 22 23 24 25 21 C 0.000000 22 C 1.381081 0.000000 23 C 2.404304 1.398741 0.000000 24 C 2.782820 2.421684 1.397505 0.000000 25 C 2.409187 2.782564 2.404152 1.382315 0.000000 26 C 8.015491 9.053778 8.999348 7.884734 6.674162 27 C 8.706505 9.618785 9.369057 8.138629 7.046382 28 C 10.083495 11.000264 10.732586 9.483812 8.412466 29 C 10.820356 11.833872 11.693963 10.504739 9.356102 30 C 10.279671 11.387047 11.407482 10.316226 9.085441 31 C 8.923701 10.050472 10.126339 9.084730 7.825788 32 H 8.967032 9.530736 9.244704 8.346270 7.705389 33 H 8.978113 10.028432 10.214541 9.380163 8.252415 34 H 5.149000 6.027415 5.843900 4.703089 3.517495 35 H 6.802508 8.064229 8.377822 7.511468 6.139643 36 H 2.909788 4.235111 5.267326 5.289120 4.294380 37 H 1.080587 2.125969 3.378653 3.863280 3.393461 38 H 2.140059 1.080148 2.152091 3.399788 3.862694 39 H 3.863087 3.400098 2.151065 1.080277 2.141433 40 H 3.386450 3.862179 3.383945 2.136442 1.079648 41 H 8.286210 9.086836 8.704988 7.418141 6.423311 42 H 11.894911 12.899764 12.734086 11.525452 10.396536 43 H 10.990612 12.148198 12.253390 11.212088 9.951468 44 H 6.708041 7.877727 8.206515 7.445287 6.197465 45 H 5.310714 6.356146 6.568077 5.796497 4.630746 46 H 6.362607 7.338374 7.212607 6.061787 4.842075 47 H 6.749161 7.894669 8.044844 7.085350 5.784762 48 H 7.780639 8.868285 8.852733 7.736757 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391077 0.000000 28 C 2.398448 1.382430 0.000000 29 C 2.817457 2.425231 1.382131 0.000000 30 C 2.437831 2.783549 2.376679 1.387995 0.000000 31 C 1.390011 2.373278 2.711003 2.385971 1.380412 32 H 5.138030 5.136999 5.711906 6.258425 6.254040 33 H 3.394606 4.308544 4.738293 4.449524 3.558686 34 H 3.181729 3.591588 4.973237 5.855000 5.614894 35 H 2.709738 3.938253 4.876728 4.949922 4.039020 36 H 7.234979 8.256503 9.528795 9.938564 9.113646 37 H 8.326331 9.154224 10.513592 11.135856 10.472980 38 H 10.034447 10.646284 12.028673 12.830227 12.335264 39 H 8.100623 8.172252 9.469106 10.584161 10.535696 40 H 5.845254 6.097185 7.445388 8.444301 8.269847 41 H 2.141715 1.078127 2.141723 3.396441 3.861580 42 H 3.896846 3.396548 2.140674 1.079625 2.158267 43 H 3.400998 3.862811 3.370968 2.159097 1.079827 44 H 2.899034 4.197838 5.176411 5.237204 4.263608 45 H 3.443740 4.433331 5.668829 6.124742 5.451743 46 H 3.360046 3.611670 4.716549 5.485222 5.324339 47 H 3.995924 4.610998 5.522544 5.912967 5.448128 48 H 2.664142 3.038842 3.795239 4.214884 3.949856 31 32 33 34 35 31 C 0.000000 32 H 5.716722 0.000000 33 H 2.932527 4.152789 0.000000 34 H 4.416178 5.389061 5.246797 0.000000 35 H 2.804368 7.004377 4.399138 3.488491 0.000000 36 H 7.763772 9.349388 8.016262 5.250116 5.199814 37 H 9.098914 9.416109 9.050780 5.696607 6.828910 38 H 10.984137 10.352275 10.832841 7.057456 8.936649 39 H 9.376970 8.350248 9.752595 4.963623 8.038003 40 H 7.066954 7.169746 7.724455 2.690520 5.584987 41 H 3.358330 5.064355 5.007902 3.154417 4.414021 42 H 3.376740 6.941906 5.223302 6.904351 5.947249 43 H 2.129389 6.932687 3.785523 6.532425 4.530593 44 H 2.972102 5.153432 2.541032 3.533786 2.451126 45 H 4.130979 4.682547 3.704989 2.395654 3.255617 46 H 4.353295 7.438528 6.392375 2.552605 3.054034 47 H 4.500944 8.579557 6.691696 3.836882 2.508506 48 H 3.199559 7.594913 5.775287 3.652350 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263487 0.000000 38 H 4.686115 2.449298 0.000000 39 H 6.304106 4.943525 4.291544 0.000000 40 H 4.768860 4.285824 4.942320 2.465973 0.000000 41 H 8.175723 8.844690 10.138031 7.347799 5.422111 42 H 10.993770 12.213856 13.900892 11.566157 9.465816 43 H 9.610528 11.099368 13.062742 11.485304 9.182117 44 H 5.522493 6.719700 8.685219 7.982786 5.776869 45 H 4.826554 5.503543 7.206802 6.318166 4.271934 46 H 5.799918 6.801974 8.358387 6.287437 3.971002 47 H 5.429651 6.936466 8.818264 7.500043 5.133427 48 H 6.718188 8.072324 9.856943 7.990558 5.625202 41 42 43 44 45 41 H 0.000000 42 H 4.276790 0.000000 43 H 4.940923 2.517373 0.000000 44 H 4.657836 6.246668 4.715721 0.000000 45 H 4.478371 7.181624 6.118493 1.767061 0.000000 46 H 3.371376 6.436876 6.187923 4.651679 4.332073 47 H 4.720076 6.816396 6.074733 4.766619 4.906489 48 H 3.315711 5.103964 4.705255 4.427659 4.777051 46 47 48 46 H 0.000000 47 H 1.769671 0.000000 48 H 1.768934 1.766949 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): 0.2389042 0.0704148 0.0657451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6632726904 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 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6234202045 Hartrees. ------------------------------------------------------------------------------ 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2723 401. Error on total polarization charges = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55990356 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13804272D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 1.12D+03 7.92D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 5.29D+00 6.13D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 2.37D-02 2.68D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 7.83D-05 1.89D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 5.35D-07 1.70D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.78D-09 1.30D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.30D-11 1.02D-06. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 2.27D-13 1.44D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 262.8436 Anisotropy = 145.9916 XX= 184.8732 YX= 102.4837 ZX= -133.0584 XY= 61.6757 YY= 315.6201 ZY= 66.0257 XZ= -78.6934 YZ= 47.2789 ZZ= 288.0375 Eigenvalues: 77.0613 351.2982 360.1713 2 F Isotropic = 315.8994 Anisotropy = 130.7069 XX= 334.7961 YX= 54.1533 ZX= 7.1086 XY= 49.4211 YY= 338.8666 ZY= 50.6054 XZ= 16.2485 YZ= 44.0720 ZZ= 274.0354 Eigenvalues: 246.1946 298.4661 403.0373 3 F Isotropic = 310.3527 Anisotropy = 111.3084 XX= 329.9953 YX= 45.5114 ZX= -9.2573 XY= 45.4873 YY= 328.2907 ZY= 52.4918 XZ= -8.0032 YZ= 51.8706 ZZ= 272.7721 Eigenvalues: 230.8512 315.6486 384.5583 4 O Isotropic = 290.4367 Anisotropy = 87.6745 XX= 253.0325 YX= 3.2159 ZX= -10.7642 XY= -8.9062 YY= 283.1528 ZY= -25.1464 XZ= 2.6289 YZ= -34.8309 ZZ= 335.1250 Eigenvalues: 251.9234 270.5004 348.8864 5 N Isotropic = 43.4330 Anisotropy = 148.7648 XX= -24.6808 YX= -63.8682 ZX= 2.3991 XY= -57.0625 YY= 35.9902 ZY= 46.9271 XZ= 2.7658 YZ= 44.3548 ZZ= 118.9895 Eigenvalues: -65.9104 53.5998 142.6095 6 N Isotropic = -35.6254 Anisotropy = 313.6967 XX= -212.3145 YX= -32.9610 ZX= -50.3103 XY= -17.6839 YY= -8.8865 ZY= 95.3415 XZ= -73.0190 YZ= 85.3980 ZZ= 114.3247 Eigenvalues: -223.9651 -56.4169 173.5057 7 N Isotropic = 6.3768 Anisotropy = 345.9065 XX= -140.0914 YX= 5.6114 ZX= -68.5984 XY= -16.3410 YY= 4.1201 ZY= 125.1005 XZ= -55.7257 YZ= 131.3922 ZZ= 155.1018 Eigenvalues: -156.3051 -61.5456 236.9811 8 N Isotropic = -38.4005 Anisotropy = 385.7251 XX= -37.3901 YX= 91.6026 ZX= -7.7260 XY= 97.9428 YY= 123.7220 ZY= 180.0005 XZ= 17.2803 YZ= 133.9254 ZZ= -201.5335 Eigenvalues: -269.4254 -64.5257 218.7495 9 N Isotropic = -6.9083 Anisotropy = 375.6034 XX= 30.5998 YX= -114.7841 ZX= 143.5222 XY= -113.7803 YY= -70.1755 ZY= -102.4340 XZ= 143.7613 YZ= -102.3964 ZZ= 18.8508 Eigenvalues: -145.9957 -118.2231 243.4940 10 C Isotropic = 47.3767 Anisotropy = 110.5970 XX= -26.7365 YX= -1.7343 ZX= -24.4391 XY= -7.4871 YY= 69.4384 ZY= 28.5009 XZ= -23.2246 YZ= 30.6472 ZZ= 99.4281 Eigenvalues: -31.0945 52.1165 121.1080 11 C Isotropic = 54.5822 Anisotropy = 109.4996 XX= 15.5355 YX= 25.7531 ZX= -32.4625 XY= 15.8855 YY= 50.7540 ZY= 46.4952 XZ= -32.8593 YZ= 43.1867 ZZ= 97.4570 Eigenvalues: -16.6012 52.7658 127.5819 12 C Isotropic = 138.2499 Anisotropy = 31.1968 XX= 134.6310 YX= 17.1900 ZX= -7.6687 XY= 14.2086 YY= 148.5174 ZY= 2.6172 XZ= -0.2290 YZ= 9.2996 ZZ= 131.6013 Eigenvalues: 120.4678 135.2341 159.0477 13 C Isotropic = 115.4592 Anisotropy = 20.5445 XX= 120.1271 YX= -5.4692 ZX= 8.5728 XY= -3.6367 YY= 121.4933 ZY= -4.9133 XZ= 11.5295 YZ= -1.7874 ZZ= 104.7571 Eigenvalues: 99.7422 117.4797 129.1555 14 C Isotropic = 150.1287 Anisotropy = 19.8661 XX= 146.5537 YX= 10.4291 ZX= -2.0654 XY= 11.3337 YY= 152.3019 ZY= -4.9781 XZ= -10.1353 YZ= 0.4111 ZZ= 151.5306 Eigenvalues: 137.2605 149.7529 163.3728 15 C Isotropic = 175.5162 Anisotropy = 26.4769 XX= 163.6352 YX= -1.6782 ZX= -1.3268 XY= 2.2676 YY= 177.7520 ZY= 13.9304 XZ= -2.0681 YZ= 8.1843 ZZ= 185.1613 Eigenvalues: 163.3513 170.0297 193.1674 16 C Isotropic = 18.0823 Anisotropy = 133.9289 XX= -1.8258 YX= 40.6038 ZX= -2.1010 XY= 20.7398 YY= 81.2528 ZY= 47.9484 XZ= 28.4307 YZ= 40.4015 ZZ= -25.1801 Eigenvalues: -41.2493 -11.8719 107.3682 17 C Isotropic = 74.2301 Anisotropy = 120.3067 XX= 64.9160 YX= 16.1244 ZX= 36.3924 XY= 19.0901 YY= 138.7758 ZY= 26.7431 XZ= 25.2243 YZ= 39.1738 ZZ= 18.9984 Eigenvalues: -0.1152 68.3709 154.4345 18 C Isotropic = 45.7033 Anisotropy = 90.7292 XX= 52.2804 YX= 11.4981 ZX= 19.0088 XY= 16.1925 YY= 87.1300 ZY= 39.4629 XZ= -7.3914 YZ= 39.3407 ZZ= -2.3004 Eigenvalues: -17.1878 48.1083 106.1895 19 C Isotropic = 79.2906 Anisotropy = 317.6663 XX= 109.9492 YX= -94.8012 ZX= 123.6423 XY= -94.6272 YY= 29.2661 ZY= -86.7093 XZ= 123.7598 YZ= -86.6333 ZZ= 98.6566 Eigenvalues: -34.0868 -19.1095 291.0681 20 C Isotropic = 58.8457 Anisotropy = 178.6502 XX= 34.3336 YX= 74.1870 ZX= -17.2560 XY= 79.9581 YY= 131.9344 ZY= 33.9808 XZ= -12.2563 YZ= 37.4441 ZZ= 10.2693 Eigenvalues: -31.4599 30.0512 177.9459 21 C Isotropic = 70.7838 Anisotropy = 168.4973 XX= 26.5750 YX= 74.8699 ZX= 31.2238 XY= 72.5098 YY= 146.0484 ZY= -2.7328 XZ= 37.1866 YZ= 6.4853 ZZ= 39.7279 Eigenvalues: -23.2206 52.4566 183.1153 22 C Isotropic = 62.3432 Anisotropy = 179.5486 XX= 66.2051 YX= 54.4215 ZX= 20.4439 XY= 52.5015 YY= 150.5501 ZY= 28.1647 XZ= 32.8092 YZ= 22.1496 ZZ= -29.7258 Eigenvalues: -37.3826 42.3698 182.0422 23 C Isotropic = 84.8081 Anisotropy = 135.3745 XX= 63.3847 YX= 60.9169 ZX= -29.0937 XY= 61.3738 YY= 137.2510 ZY= 39.3020 XZ= -30.2147 YZ= 37.4750 ZZ= 53.7886 Eigenvalues: -5.8004 85.1670 175.0578 24 C Isotropic = 61.8952 Anisotropy = 180.0406 XX= 9.8720 YX= 78.4305 ZX= 41.1489 XY= 81.0631 YY= 140.3818 ZY= 5.5472 XZ= 28.5514 YZ= 12.6711 ZZ= 35.4318 Eigenvalues: -38.5612 42.3246 181.9223 25 C Isotropic = 69.4753 Anisotropy = 171.8111 XX= 68.5174 YX= 52.7266 ZX= 26.7379 XY= 56.7012 YY= 152.6146 ZY= 17.8205 XZ= 28.8304 YZ= 20.4120 ZZ= -12.7059 Eigenvalues: -21.3320 45.7419 184.0160 26 C Isotropic = 65.0576 Anisotropy = 152.0846 XX= 76.1630 YX= 57.1102 ZX= 31.0828 XY= 63.9747 YY= 103.5834 ZY= 32.4754 XZ= 23.8816 YZ= 43.3845 ZZ= 15.4265 Eigenvalues: 0.7671 27.9584 166.4474 27 C Isotropic = 79.2004 Anisotropy = 152.8436 XX= 68.4543 YX= 82.5956 ZX= 6.8168 XY= 80.1255 YY= 102.8062 ZY= 41.0362 XZ= 15.5050 YZ= 37.0504 ZZ= 66.3407 Eigenvalues: -1.7553 58.2603 181.0961 28 C Isotropic = 38.3108 Anisotropy = 94.6671 XX= 16.9584 YX= 44.9939 ZX= 47.3949 XY= 43.2733 YY= 70.5973 ZY= -5.5705 XZ= 50.9057 YZ= -8.2242 ZZ= 27.3768 Eigenvalues: -40.4970 54.0072 101.4223 29 C Isotropic = 79.6208 Anisotropy = 147.2934 XX= 96.6544 YX= 49.5007 ZX= 31.0377 XY= 51.8671 YY= 121.1606 ZY= 40.9706 XZ= 26.9732 YZ= 43.8120 ZZ= 21.0475 Eigenvalues: 4.0907 56.9554 177.8165 30 C Isotropic = 78.7449 Anisotropy = 146.9180 XX= 71.9217 YX= 77.6421 ZX= 8.3526 XY= 78.4855 YY= 99.2269 ZY= 40.3845 XZ= 11.6254 YZ= 37.1484 ZZ= 65.0861 Eigenvalues: 0.9986 58.5458 176.6903 31 C Isotropic = 43.6491 Anisotropy = 82.9792 XX= 21.3896 YX= 44.4286 ZX= 42.2700 XY= 42.3281 YY= 69.0381 ZY= -9.2060 XZ= 45.9022 YZ= -12.5613 ZZ= 40.5197 Eigenvalues: -31.1644 63.1432 98.9686 32 H Isotropic = 24.1383 Anisotropy = 4.3648 XX= 25.2677 YX= 1.6558 ZX= 0.9153 XY= 2.0383 YY= 25.0756 ZY= -1.4328 XZ= 0.9840 YZ= -1.5428 ZZ= 22.0715 Eigenvalues: 20.8424 24.5243 27.0481 33 H Isotropic = 23.9162 Anisotropy = 7.6056 XX= 21.1806 YX= 1.2091 ZX= 2.1254 XY= 0.9711 YY= 28.8276 ZY= -0.3103 XZ= -0.0325 YZ= -0.4187 ZZ= 21.7403 Eigenvalues: 20.2388 22.5232 28.9865 34 H Isotropic = 26.0400 Anisotropy = 25.7839 XX= 23.2293 YX= -2.0199 ZX= -3.7594 XY= -0.8384 YY= 21.1927 ZY= -15.5811 XZ= -2.3295 YZ= -13.0602 ZZ= 33.6981 Eigenvalues: 11.1359 23.7549 43.2293 35 H Isotropic = 27.9346 Anisotropy = 5.5536 XX= 30.1142 YX= -2.4503 ZX= -2.2894 XY= -1.9678 YY= 27.5489 ZY= -4.4439 XZ= -0.0071 YZ= -2.9329 ZZ= 26.1408 Eigenvalues: 22.3983 29.7686 31.6370 36 H Isotropic = 23.8312 Anisotropy = 6.2517 XX= 25.1123 YX= -2.1381 ZX= -0.1857 XY= -1.1917 YY= 20.0445 ZY= -2.9344 XZ= 1.3201 YZ= -2.9983 ZZ= 26.3366 Eigenvalues: 18.5860 24.9085 27.9990 37 H Isotropic = 23.5241 Anisotropy = 9.3462 XX= 23.2113 YX= -2.6106 ZX= 2.2036 XY= -2.5532 YY= 19.3081 ZY= -1.9353 XZ= 1.4842 YZ= -3.2872 ZZ= 28.0529 Eigenvalues: 17.7706 23.0467 29.7549 38 H Isotropic = 23.7513 Anisotropy = 6.3028 XX= 26.2596 YX= -3.1209 ZX= -0.2130 XY= -3.2741 YY= 21.5873 ZY= -0.8607 XZ= 0.4178 YZ= -1.1974 ZZ= 23.4070 Eigenvalues: 19.7535 23.5472 27.9532 39 H Isotropic = 23.6857 Anisotropy = 7.3131 XX= 22.5566 YX= -1.8135 ZX= 1.1979 XY= -1.6010 YY= 21.0163 ZY= -2.5304 XZ= 0.5666 YZ= -2.1397 ZZ= 27.4842 Eigenvalues: 19.5948 22.9012 28.5611 40 H Isotropic = 23.1273 Anisotropy = 10.1573 XX= 24.7339 YX= -4.6134 ZX= 1.4541 XY= -5.4745 YY= 20.8710 ZY= -3.9395 XZ= 1.1378 YZ= -3.2819 ZZ= 23.7771 Eigenvalues: 16.6087 22.8745 29.8989 41 H Isotropic = 24.2732 Anisotropy = 11.3693 XX= 22.7279 YX= -1.5027 ZX= -4.6314 XY= -0.8722 YY= 20.4580 ZY= -1.2559 XZ= -4.3662 YZ= -0.1267 ZZ= 29.6337 Eigenvalues: 19.1125 21.8544 31.8527 42 H Isotropic = 24.5800 Anisotropy = 3.3611 XX= 24.6155 YX= -2.8794 ZX= -0.7912 XY= -2.6989 YY= 23.2082 ZY= -1.1856 XZ= -0.6800 YZ= -1.1483 ZZ= 25.9163 Eigenvalues: 20.6755 26.2437 26.8207 43 H Isotropic = 24.3902 Anisotropy = 5.8738 XX= 23.1828 YX= -1.6529 ZX= -1.3292 XY= -1.4426 YY= 22.3140 ZY= -1.8214 XZ= -0.5732 YZ= -1.9266 ZZ= 27.6738 Eigenvalues: 20.5384 24.3261 28.3061 44 H Isotropic = 27.0129 Anisotropy = 4.4099 XX= 27.7735 YX= -0.9862 ZX= -0.5686 XY= -1.7563 YY= 29.0291 ZY= -1.5006 XZ= -1.7171 YZ= -1.0546 ZZ= 24.2361 Eigenvalues: 23.4185 27.6674 29.9529 45 H Isotropic = 27.9481 Anisotropy = 8.7453 XX= 25.5083 YX= 4.1973 ZX= -1.7486 XY= 4.1611 YY= 29.1619 ZY= -3.5104 XZ= 0.2769 YZ= -2.4889 ZZ= 29.1741 Eigenvalues: 22.5883 27.4776 33.7783 46 H Isotropic = 30.0483 Anisotropy = 6.7183 XX= 29.7523 YX= -1.7387 ZX= 0.9525 XY= -3.5322 YY= 33.0031 ZY= 1.0971 XZ= 0.4977 YZ= 1.1005 ZZ= 27.3895 Eigenvalues: 26.5529 29.0649 34.5272 47 H Isotropic = 30.7824 Anisotropy = 9.8440 XX= 32.1655 YX= 4.7221 ZX= 0.1902 XY= 5.8437 YY= 31.3260 ZY= 2.4725 XZ= 0.2777 YZ= 1.6752 ZZ= 28.8555 Eigenvalues: 25.7912 29.2109 37.3450 48 H Isotropic = 31.0072 Anisotropy = 7.2881 XX= 26.9525 YX= 3.9372 ZX= -0.5554 XY= 2.9758 YY= 30.2055 ZY= -0.3944 XZ= 0.7962 YZ= 0.4112 ZZ= 35.8636 Eigenvalues: 24.7581 32.3976 35.8659 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30900 -24.91487 -24.90106 -19.31971 -14.57253 Alpha occ. eigenvalues -- -14.50568 -14.50263 -14.48833 -14.47405 -10.40393 Alpha occ. eigenvalues -- -10.39989 -10.39607 -10.39390 -10.37531 -10.36513 Alpha occ. eigenvalues -- -10.35970 -10.35969 -10.35915 -10.35482 -10.35358 Alpha occ. eigenvalues -- -10.34642 -10.34183 -10.34023 -10.33770 -10.33721 Alpha occ. eigenvalues -- -10.33052 -10.33044 -10.32819 -10.32770 -10.32511 Alpha occ. eigenvalues -- -10.30383 -8.09656 -6.03327 -6.02977 -6.02724 Alpha occ. eigenvalues -- -1.27211 -1.26226 -1.11630 -1.07245 -1.01623 Alpha occ. eigenvalues -- -0.94396 -0.93736 -0.90964 -0.90857 -0.87597 Alpha occ. eigenvalues -- -0.85506 -0.84172 -0.82801 -0.80425 -0.79370 Alpha occ. eigenvalues -- -0.78397 -0.76782 -0.75778 -0.69942 -0.68549 Alpha occ. eigenvalues -- -0.66986 -0.65821 -0.65221 -0.65047 -0.62921 Alpha occ. eigenvalues -- -0.61821 -0.61425 -0.58497 -0.58324 -0.56707 Alpha occ. eigenvalues -- -0.56142 -0.55682 -0.54401 -0.54042 -0.52164 Alpha occ. eigenvalues -- -0.51092 -0.50440 -0.49879 -0.49176 -0.48846 Alpha occ. eigenvalues -- -0.48232 -0.47945 -0.47105 -0.46446 -0.46246 Alpha occ. eigenvalues -- -0.45569 -0.45392 -0.45078 -0.44502 -0.44174 Alpha occ. eigenvalues -- -0.43412 -0.42627 -0.42531 -0.42210 -0.40452 Alpha occ. eigenvalues -- -0.40269 -0.39710 -0.39527 -0.38835 -0.38414 Alpha occ. eigenvalues -- -0.37927 -0.37743 -0.37217 -0.36555 -0.36005 Alpha occ. eigenvalues -- -0.35389 -0.35244 -0.32032 -0.31869 -0.30652 Alpha occ. eigenvalues -- -0.30609 -0.30221 -0.29924 -0.28785 -0.28378 Alpha occ. eigenvalues -- -0.27503 -0.25939 -0.24687 Alpha virt. eigenvalues -- -0.06030 -0.02879 -0.01539 -0.00888 0.00402 Alpha virt. eigenvalues -- 0.01631 0.01934 0.04019 0.04114 0.06146 Alpha virt. eigenvalues -- 0.08854 0.09506 0.10767 0.11254 0.11479 Alpha virt. eigenvalues -- 0.12742 0.13409 0.13758 0.14231 0.14973 Alpha virt. eigenvalues -- 0.15694 0.15901 0.16511 0.16587 0.17608 Alpha virt. eigenvalues -- 0.17782 0.18171 0.18605 0.19019 0.19034 Alpha virt. eigenvalues -- 0.19390 0.20021 0.20585 0.21363 0.22155 Alpha virt. eigenvalues -- 0.23200 0.23818 0.24149 0.24473 0.25388 Alpha virt. eigenvalues -- 0.26071 0.26863 0.27944 0.28080 0.29069 Alpha virt. eigenvalues -- 0.29722 0.30266 0.31208 0.31591 0.33029 Alpha virt. eigenvalues -- 0.33461 0.33595 0.34810 0.35589 0.37066 Alpha virt. eigenvalues -- 0.38027 0.39386 0.39907 0.40936 0.41437 Alpha virt. eigenvalues -- 0.44360 0.44572 0.45745 0.45828 0.48646 Alpha virt. eigenvalues -- 0.49542 0.50248 0.50593 0.51302 0.52145 Alpha virt. eigenvalues -- 0.52243 0.52884 0.53398 0.53898 0.54466 Alpha virt. eigenvalues -- 0.55026 0.55257 0.55951 0.56529 0.56672 Alpha virt. eigenvalues -- 0.57186 0.57894 0.58062 0.58737 0.59027 Alpha virt. eigenvalues -- 0.59291 0.59460 0.59802 0.60086 0.60585 Alpha virt. eigenvalues -- 0.61112 0.61500 0.62354 0.62747 0.63202 Alpha virt. eigenvalues -- 0.63834 0.63972 0.65512 0.66052 0.66562 Alpha virt. eigenvalues -- 0.66744 0.67237 0.68016 0.68189 0.69637 Alpha virt. eigenvalues -- 0.69840 0.70532 0.71143 0.71937 0.72969 Alpha virt. eigenvalues -- 0.73436 0.74266 0.75375 0.76091 0.76754 Alpha virt. eigenvalues -- 0.77600 0.78260 0.78940 0.79105 0.79368 Alpha virt. eigenvalues -- 0.80087 0.80224 0.80385 0.81108 0.81841 Alpha virt. eigenvalues -- 0.82042 0.82701 0.82913 0.83131 0.84418 Alpha virt. eigenvalues -- 0.84650 0.85046 0.85554 0.86304 0.86648 Alpha virt. eigenvalues -- 0.87036 0.87578 0.87953 0.88196 0.89373 Alpha virt. eigenvalues -- 0.89801 0.90007 0.90267 0.90676 0.92269 Alpha virt. eigenvalues -- 0.93272 0.94000 0.94207 0.94723 0.96263 Alpha virt. eigenvalues -- 0.96647 0.96914 0.97113 0.99050 0.99759 Alpha virt. eigenvalues -- 1.00856 1.01291 1.02101 1.02655 1.03242 Alpha virt. eigenvalues -- 1.04804 1.05313 1.06292 1.08055 1.11088 Alpha virt. eigenvalues -- 1.11583 1.11883 1.13175 1.13833 1.14338 Alpha virt. eigenvalues -- 1.14812 1.15338 1.17422 1.18195 1.19505 Alpha virt. eigenvalues -- 1.20138 1.20511 1.21338 1.22078 1.22330 Alpha virt. eigenvalues -- 1.23654 1.24131 1.26142 1.26720 1.27357 Alpha virt. eigenvalues -- 1.28679 1.30192 1.31050 1.31317 1.32634 Alpha virt. eigenvalues -- 1.32958 1.34404 1.34940 1.35269 1.36393 Alpha virt. eigenvalues -- 1.37149 1.37330 1.37569 1.37884 1.38337 Alpha virt. eigenvalues -- 1.38671 1.39355 1.40370 1.40908 1.41637 Alpha virt. eigenvalues -- 1.43866 1.43999 1.44701 1.46612 1.47481 Alpha virt. eigenvalues -- 1.48433 1.49059 1.49227 1.50155 1.51102 Alpha virt. eigenvalues -- 1.52194 1.52589 1.52760 1.54379 1.55693 Alpha virt. eigenvalues -- 1.58255 1.58745 1.59769 1.61488 1.63597 Alpha virt. eigenvalues -- 1.64938 1.66273 1.66871 1.68469 1.70051 Alpha virt. eigenvalues -- 1.70681 1.74249 1.74882 1.75148 1.75480 Alpha virt. eigenvalues -- 1.76806 1.77237 1.77485 1.79403 1.79643 Alpha virt. eigenvalues -- 1.80540 1.81590 1.82075 1.82666 1.83406 Alpha virt. eigenvalues -- 1.83771 1.85006 1.85548 1.86284 1.87008 Alpha virt. eigenvalues -- 1.87848 1.87992 1.89150 1.90509 1.91568 Alpha virt. eigenvalues -- 1.92222 1.92846 1.92968 1.93438 1.93745 Alpha virt. eigenvalues -- 1.93810 1.94740 1.95203 1.95563 1.96528 Alpha virt. eigenvalues -- 1.97016 1.97674 1.97888 1.98487 1.99275 Alpha virt. eigenvalues -- 2.00051 2.01956 2.02364 2.02959 2.04650 Alpha virt. eigenvalues -- 2.05737 2.06463 2.06791 2.07360 2.08609 Alpha virt. eigenvalues -- 2.09266 2.10082 2.11006 2.11416 2.11946 Alpha virt. eigenvalues -- 2.13351 2.13435 2.14602 2.16183 2.16644 Alpha virt. eigenvalues -- 2.18161 2.18433 2.21062 2.22881 2.23584 Alpha virt. eigenvalues -- 2.24203 2.24727 2.25236 2.25943 2.26715 Alpha virt. eigenvalues -- 2.27477 2.27888 2.28562 2.29197 2.29778 Alpha virt. eigenvalues -- 2.30592 2.32065 2.32507 2.33257 2.34074 Alpha virt. eigenvalues -- 2.35038 2.35386 2.36182 2.37281 2.38106 Alpha virt. eigenvalues -- 2.39472 2.40089 2.40479 2.40862 2.41188 Alpha virt. eigenvalues -- 2.41719 2.43745 2.44256 2.44624 2.46023 Alpha virt. eigenvalues -- 2.47130 2.48558 2.48820 2.49659 2.50622 Alpha virt. eigenvalues -- 2.51329 2.51802 2.53180 2.53550 2.54632 Alpha virt. eigenvalues -- 2.55372 2.56454 2.57597 2.58181 2.58737 Alpha virt. eigenvalues -- 2.59168 2.59518 2.61676 2.62145 2.62438 Alpha virt. eigenvalues -- 2.63858 2.64119 2.64458 2.65784 2.66423 Alpha virt. eigenvalues -- 2.66646 2.68420 2.68702 2.69433 2.71168 Alpha virt. eigenvalues -- 2.71971 2.72865 2.73973 2.75200 2.76064 Alpha virt. eigenvalues -- 2.77174 2.77747 2.79922 2.81632 2.82262 Alpha virt. eigenvalues -- 2.82305 2.83215 2.84293 2.86316 2.88521 Alpha virt. eigenvalues -- 2.89777 2.90933 2.91740 2.93493 2.95580 Alpha virt. eigenvalues -- 2.97197 2.97882 3.01663 3.02952 3.05178 Alpha virt. eigenvalues -- 3.05546 3.05895 3.07273 3.08864 3.12104 Alpha virt. eigenvalues -- 3.15663 3.17415 3.18861 3.19313 3.20821 Alpha virt. eigenvalues -- 3.23457 3.25685 3.26291 3.29702 3.32916 Alpha virt. eigenvalues -- 3.36137 3.36354 3.38432 3.39583 3.45722 Alpha virt. eigenvalues -- 3.46640 3.47364 3.48085 3.49921 3.51388 Alpha virt. eigenvalues -- 3.52308 3.57175 3.60170 3.78632 3.78926 Alpha virt. eigenvalues -- 3.83166 3.94535 4.03862 4.05195 4.07462 Alpha virt. eigenvalues -- 4.09284 4.10467 4.12589 4.13292 4.14064 Alpha virt. eigenvalues -- 4.17859 4.19433 4.25287 4.26235 4.30164 Alpha virt. eigenvalues -- 4.32177 4.36523 4.40736 4.41263 4.42571 Alpha virt. eigenvalues -- 4.44703 4.47839 4.52045 4.61971 4.63458 Alpha virt. eigenvalues -- 4.68151 4.76763 4.83758 4.89732 5.30857 Alpha virt. eigenvalues -- 5.82103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.273927 -0.000067 0.000000 -0.000409 -0.000028 -0.000000 2 F -0.000067 9.121873 0.000000 0.000021 -0.001574 -0.000007 3 F 0.000000 0.000000 9.103431 0.000000 -0.000000 0.000000 4 O -0.000409 0.000021 0.000000 8.240295 -0.003206 0.004428 5 N -0.000028 -0.001574 -0.000000 -0.003206 6.719785 0.288235 6 N -0.000000 -0.000007 0.000000 0.004428 0.288235 6.792670 7 N -0.000000 0.000038 -0.000000 0.000001 -0.077526 -0.068612 8 N -0.084094 -0.000000 0.000000 -0.017751 0.000078 -0.000011 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000003 -0.000000 0.000215 -0.112772 0.470797 11 C -0.000001 -0.000793 -0.000000 -0.000040 0.382433 -0.106332 12 C 0.001372 -0.001162 0.000000 -0.055349 0.257012 -0.051638 13 C 0.000915 0.000217 -0.000033 0.221907 -0.048185 -0.001416 14 C -0.056790 -0.007218 0.000000 -0.045564 0.003404 0.000100 15 C 0.001114 0.000023 -0.000000 -0.006050 -0.000096 0.000000 16 C 0.319463 0.000176 -0.000000 -0.009848 0.000204 -0.000013 17 C 0.315494 -0.000000 0.000000 -0.000040 -0.000000 0.000000 18 C -0.077825 0.000000 0.000000 0.000391 -0.000001 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003607 -0.000000 -0.000000 0.000096 -0.000000 -0.000000 21 C 0.000270 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000064 -0.000000 -0.000000 -0.000126 0.000000 0.000000 26 C -0.000218 -0.060313 0.003658 -0.053389 -0.005950 -0.000502 27 C 0.000003 0.003053 -0.038868 -0.008698 0.000582 0.000356 28 C 0.000000 -0.000065 0.283815 0.000861 -0.000020 -0.000021 29 C 0.000000 0.002971 -0.043702 -0.000007 0.000025 0.000002 30 C -0.000001 -0.044849 0.003349 -0.000060 0.000003 0.000004 31 C -0.000029 0.267776 0.000129 0.003162 -0.001303 0.000086 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005523 -0.048710 33 H -0.000000 0.006710 -0.000000 -0.000002 -0.045025 0.003435 34 H 0.001052 0.000002 0.000000 0.283367 -0.000239 0.000706 35 H -0.002227 0.013285 0.000000 0.003581 0.000074 -0.000003 36 H -0.029088 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000027 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000037 -0.000000 -0.000000 0.000109 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000992 0.015917 -0.000067 0.000074 42 H -0.000000 -0.000019 -0.001152 0.000000 -0.000000 0.000000 43 H 0.000000 -0.000311 -0.000018 0.000000 0.000000 0.000000 44 H 0.000836 0.008909 -0.000000 0.003591 -0.033219 0.003617 45 H -0.000753 0.000194 -0.000000 -0.003524 -0.031202 0.002365 46 H 0.000094 -0.000004 0.000000 0.012142 -0.000001 -0.000000 47 H 0.002400 -0.000001 -0.000000 0.000238 0.000001 0.000000 48 H -0.000236 0.000007 -0.000001 -0.000131 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084094 -0.000000 -0.000000 -0.000001 0.001372 2 F 0.000038 -0.000000 0.000000 -0.000003 -0.000793 -0.001162 3 F -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000001 -0.017751 -0.000000 0.000215 -0.000040 -0.055349 5 N -0.077526 0.000078 0.000000 -0.112772 0.382433 0.257012 6 N -0.068612 -0.000011 -0.000000 0.470797 -0.106332 -0.051638 7 N 6.764003 0.000000 0.000000 0.457996 0.505440 0.006107 8 N 0.000000 6.964704 -0.000000 -0.000000 -0.000001 -0.007516 9 N 0.000000 -0.000000 6.714805 -0.000000 -0.000000 0.000000 10 C 0.457996 -0.000000 -0.000000 4.686142 -0.122810 0.008041 11 C 0.505440 -0.000001 -0.000000 -0.122810 4.697366 -0.035471 12 C 0.006107 -0.007516 0.000000 0.008041 -0.035471 5.007071 13 C -0.000029 -0.000895 -0.000000 0.000384 -0.004726 0.328878 14 C 0.000000 -0.063516 0.000000 0.000010 0.000056 -0.064887 15 C 0.000000 -0.005928 -0.000000 -0.000000 -0.000000 0.005584 16 C -0.000000 0.409129 0.000000 0.000000 -0.000009 -0.008802 17 C -0.000000 -0.107309 -0.000000 0.000000 0.000000 -0.000146 18 C -0.000000 0.423067 -0.000000 -0.000000 -0.000000 -0.000102 19 C -0.000000 -0.000000 0.905787 0.000000 -0.000000 0.000000 20 C -0.000000 -0.063462 0.000015 -0.000000 -0.000000 0.000032 21 C -0.000000 0.005115 -0.000097 -0.000000 0.000000 0.000000 22 C 0.000000 -0.000128 0.000034 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000014 -0.101751 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000696 0.000017 0.000000 0.000000 -0.000000 25 C 0.000000 -0.007577 -0.000096 0.000000 0.000000 -0.000005 26 C -0.000807 0.000087 0.000000 0.000358 0.003607 -0.074426 27 C -0.000114 0.000001 -0.000000 0.000410 0.000066 0.003208 28 C 0.000017 0.000000 0.000000 -0.000005 0.000040 -0.000016 29 C 0.000004 0.000000 0.000000 -0.000004 -0.000153 0.000006 30 C -0.000058 -0.000000 0.000000 -0.000009 0.000381 -0.000157 31 C -0.000262 0.000002 0.000000 0.000024 0.003662 -0.002815 32 H -0.042252 0.000000 -0.000000 0.403169 0.006179 -0.000162 33 H -0.027173 0.000000 -0.000000 0.005179 0.384435 0.001861 34 H 0.000001 0.051090 0.000000 0.000003 0.000011 -0.003611 35 H -0.000000 0.004351 -0.000000 -0.000000 -0.000016 -0.003290 36 H 0.000000 0.004346 0.000000 0.000000 -0.000000 -0.000000 37 H -0.000000 0.000034 -0.000001 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000544 0.000000 -0.000000 -0.000000 39 H 0.000000 0.000001 0.000537 0.000000 0.000000 -0.000000 40 H -0.000000 0.010043 -0.000000 -0.000000 -0.000000 0.000006 41 H -0.000001 0.000004 -0.000000 0.000033 -0.000013 0.000559 42 H -0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 43 H -0.000000 0.000000 0.000000 -0.000000 -0.000005 0.000003 44 H 0.000266 0.000238 0.000000 -0.000314 -0.001540 0.368357 45 H -0.000226 0.003635 -0.000000 0.000131 0.003573 0.371911 46 H 0.000000 0.005207 -0.000000 -0.000000 -0.000000 0.000468 47 H 0.000000 -0.000343 0.000000 -0.000000 0.000000 -0.000070 48 H -0.000000 0.000148 0.000000 -0.000000 0.000001 0.000055 13 14 15 16 17 18 1 S 0.000915 -0.056790 0.001114 0.319463 0.315494 -0.077825 2 F 0.000217 -0.007218 0.000023 0.000176 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 0.000000 4 O 0.221907 -0.045564 -0.006050 -0.009848 -0.000040 0.000391 5 N -0.048185 0.003404 -0.000096 0.000204 -0.000000 -0.000001 6 N -0.001416 0.000100 0.000000 -0.000013 0.000000 -0.000001 7 N -0.000029 0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 N -0.000895 -0.063516 -0.005928 0.409129 -0.107309 0.423067 9 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000384 0.000010 -0.000000 0.000000 0.000000 -0.000000 11 C -0.004726 0.000056 -0.000000 -0.000009 0.000000 -0.000000 12 C 0.328878 -0.064887 0.005584 -0.008802 -0.000146 -0.000102 13 C 4.956543 0.328832 -0.043684 -0.031710 -0.000029 0.000416 14 C 0.328832 5.158086 0.357682 0.323749 0.002796 0.005040 15 C -0.043684 0.357682 4.959851 -0.056552 -0.000038 0.000080 16 C -0.031710 0.323749 -0.056552 5.136789 -0.063900 -0.061052 17 C -0.000029 0.002796 -0.000038 -0.063900 5.406382 0.521761 18 C 0.000416 0.005040 0.000080 -0.061052 0.521761 4.683032 19 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 20 C -0.000033 -0.000098 0.000007 0.013744 -0.073462 0.343236 21 C -0.000000 0.000003 -0.000000 -0.000066 -0.019137 -0.046013 22 C 0.000000 -0.000000 -0.000000 0.000002 0.000236 0.006660 23 C -0.000000 0.000000 0.000000 0.000001 -0.000004 0.000756 24 C 0.000000 -0.000000 -0.000000 -0.000021 -0.000195 0.007021 25 C 0.000010 -0.000030 -0.000004 -0.000135 0.011216 -0.041272 26 C 0.295815 -0.053070 -0.012217 0.006931 0.000001 0.000006 27 C -0.036087 -0.002413 0.001250 -0.000125 -0.000000 -0.000000 28 C 0.005564 -0.000043 -0.000021 0.000001 0.000000 -0.000000 29 C -0.000098 0.000005 0.000020 -0.000000 -0.000000 0.000000 30 C 0.006848 0.000032 -0.000110 -0.000001 0.000000 0.000000 31 C -0.054545 -0.000873 -0.001998 0.000202 0.000000 0.000000 32 H 0.000004 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000042 0.000003 -0.000000 0.000000 -0.000000 0.000000 34 H -0.026774 -0.007787 0.000398 -0.006352 0.000438 0.000560 35 H -0.025458 0.368005 -0.031674 -0.035311 0.000037 0.000024 36 H 0.000001 -0.000044 0.000001 0.002144 0.364007 -0.004962 37 H 0.000000 0.000000 -0.000000 -0.000002 0.004737 -0.011478 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 -0.000180 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000172 40 H -0.000035 -0.000009 0.000000 -0.000147 0.000368 -0.012683 41 H -0.014305 0.000372 0.000125 -0.000014 0.000000 -0.000000 42 H 0.000005 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000141 0.000002 0.000001 -0.000000 0.000000 -0.000000 44 H -0.029975 0.000179 -0.000039 0.000904 -0.000016 -0.000026 45 H -0.032264 -0.008211 -0.000092 0.004374 -0.000001 0.000911 46 H -0.007420 -0.034306 0.385511 -0.009796 -0.000001 0.000078 47 H 0.004736 -0.029427 0.383726 -0.003261 -0.000094 -0.000027 48 H -0.008561 -0.030089 0.382895 0.005810 0.000002 -0.000001 19 20 21 22 23 24 1 S -0.000000 0.003607 0.000270 0.000002 -0.000001 0.000018 2 F 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 3 F 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000096 0.000000 -0.000000 0.000000 -0.000001 5 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 6 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 7 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 8 N -0.000000 -0.063462 0.005115 -0.000128 -0.000014 0.000696 9 N 0.905787 0.000015 -0.000097 0.000034 -0.101751 0.000017 10 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 C 0.000000 0.000032 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000033 -0.000000 0.000000 -0.000000 0.000000 14 C 0.000000 -0.000098 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000007 -0.000000 -0.000000 0.000000 -0.000000 16 C 0.000000 0.013744 -0.000066 0.000002 0.000001 -0.000021 17 C -0.000000 -0.073462 -0.019137 0.000236 -0.000004 -0.000195 18 C 0.000002 0.343236 -0.046013 0.006660 0.000756 0.007021 19 C 4.673163 0.001318 0.005187 -0.039492 0.242226 -0.039875 20 C 0.001318 4.825171 0.537659 -0.025895 -0.023287 -0.027787 21 C 0.005187 0.537659 4.934546 0.511477 -0.037444 -0.048528 22 C -0.039492 -0.025895 0.511477 4.830589 0.532971 -0.030564 23 C 0.242226 -0.023287 -0.037444 0.532971 4.921282 0.531650 24 C -0.039875 -0.027787 -0.048528 -0.030564 0.531650 4.849415 25 C 0.004943 0.497094 -0.064530 -0.046397 -0.035910 0.494638 26 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 34 H -0.000000 -0.000954 -0.000007 -0.000000 -0.000000 0.000031 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006659 0.002681 0.000081 0.000001 0.000001 37 H -0.000217 -0.036203 0.372792 -0.031519 0.003686 0.000530 38 H -0.006273 0.003034 -0.028050 0.378470 -0.040577 0.004151 39 H -0.006383 0.003070 0.000499 0.004190 -0.041054 0.379269 40 H -0.000204 -0.038155 0.004837 0.000498 0.003798 -0.034420 41 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 44 H 0.000000 -0.000001 -0.000000 0.000000 -0.000000 0.000000 45 H -0.000000 -0.000061 -0.000003 0.000000 0.000000 0.000000 46 H -0.000000 -0.000010 -0.000000 -0.000000 0.000000 0.000000 47 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 S 0.000064 -0.000218 0.000003 0.000000 0.000000 -0.000001 2 F -0.000000 -0.060313 0.003053 -0.000065 0.002971 -0.044849 3 F -0.000000 0.003658 -0.038868 0.283815 -0.043702 0.003349 4 O -0.000126 -0.053389 -0.008698 0.000861 -0.000007 -0.000060 5 N 0.000000 -0.005950 0.000582 -0.000020 0.000025 0.000003 6 N 0.000000 -0.000502 0.000356 -0.000021 0.000002 0.000004 7 N 0.000000 -0.000807 -0.000114 0.000017 0.000004 -0.000058 8 N -0.007577 0.000087 0.000001 0.000000 0.000000 -0.000000 9 N -0.000096 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000358 0.000410 -0.000005 -0.000004 -0.000009 11 C 0.000000 0.003607 0.000066 0.000040 -0.000153 0.000381 12 C -0.000005 -0.074426 0.003208 -0.000016 0.000006 -0.000157 13 C 0.000010 0.295815 -0.036087 0.005564 -0.000098 0.006848 14 C -0.000030 -0.053070 -0.002413 -0.000043 0.000005 0.000032 15 C -0.000004 -0.012217 0.001250 -0.000021 0.000020 -0.000110 16 C -0.000135 0.006931 -0.000125 0.000001 -0.000000 -0.000001 17 C 0.011216 0.000001 -0.000000 0.000000 -0.000000 0.000000 18 C -0.041272 0.000006 -0.000000 -0.000000 0.000000 0.000000 19 C 0.004943 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.497094 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.064530 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C -0.046397 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 23 C -0.035910 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.494638 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 C 4.958436 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.225392 0.433804 -0.003959 -0.024551 -0.068599 27 C -0.000000 0.433804 5.114204 0.459514 -0.079114 -0.037885 28 C -0.000000 -0.003959 0.459514 4.524803 0.501743 -0.009763 29 C 0.000000 -0.024551 -0.079114 0.501743 5.034840 0.440527 30 C -0.000000 -0.068599 -0.037885 -0.009763 0.440527 5.004184 31 C 0.000000 0.428499 -0.032057 -0.043240 -0.026132 0.522120 32 H 0.000000 0.000005 0.000004 0.000000 -0.000000 0.000000 33 H -0.000000 -0.001017 -0.000054 0.000027 0.000027 -0.000247 34 H 0.000357 0.006841 0.000209 -0.000009 0.000000 0.000003 35 H 0.000000 -0.012420 -0.000208 0.000021 -0.000021 0.000228 36 H -0.000179 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.004743 -0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000547 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.028583 0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.376349 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.032401 0.367175 -0.034387 0.005923 -0.000253 42 H -0.000000 -0.000086 0.005941 -0.032284 0.371228 -0.031236 43 H 0.000000 0.005882 0.000247 0.003130 -0.029052 0.365991 44 H 0.000000 -0.006221 -0.000434 0.000005 -0.000010 0.000305 45 H 0.000003 0.005489 -0.000067 0.000001 -0.000000 0.000002 46 H -0.000008 -0.002261 0.000669 0.000009 -0.000000 0.000003 47 H 0.000000 0.000052 0.000016 0.000002 -0.000000 -0.000001 48 H 0.000000 0.008443 0.000831 -0.000079 -0.000005 -0.000077 31 32 33 34 35 36 1 S -0.000029 0.000000 -0.000000 0.001052 -0.002227 -0.029088 2 F 0.267776 -0.000000 0.006710 0.000002 0.013285 0.000000 3 F 0.000129 -0.000000 -0.000000 0.000000 0.000000 0.000000 4 O 0.003162 0.000002 -0.000002 0.283367 0.003581 0.000000 5 N -0.001303 0.005523 -0.045025 -0.000239 0.000074 0.000000 6 N 0.000086 -0.048710 0.003435 0.000706 -0.000003 0.000000 7 N -0.000262 -0.042252 -0.027173 0.000001 -0.000000 0.000000 8 N 0.000002 0.000000 0.000000 0.051090 0.004351 0.004346 9 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000024 0.403169 0.005179 0.000003 -0.000000 0.000000 11 C 0.003662 0.006179 0.384435 0.000011 -0.000016 -0.000000 12 C -0.002815 -0.000162 0.001861 -0.003611 -0.003290 -0.000000 13 C -0.054545 0.000004 -0.000042 -0.026774 -0.025458 0.000001 14 C -0.000873 0.000000 0.000003 -0.007787 0.368005 -0.000044 15 C -0.001998 0.000000 -0.000000 0.000398 -0.031674 0.000001 16 C 0.000202 -0.000000 0.000000 -0.006352 -0.035311 0.002144 17 C 0.000000 -0.000000 -0.000000 0.000438 0.000037 0.364007 18 C 0.000000 0.000000 0.000000 0.000560 0.000024 -0.004962 19 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000954 0.000003 -0.006659 21 C -0.000000 -0.000000 0.000000 -0.000007 -0.000000 0.002681 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000081 23 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 24 C -0.000000 0.000000 -0.000000 0.000031 0.000000 0.000001 25 C 0.000000 0.000000 -0.000000 0.000357 0.000000 -0.000179 26 C 0.428499 0.000005 -0.001017 0.006841 -0.012420 -0.000000 27 C -0.032057 0.000004 -0.000054 0.000209 -0.000208 0.000000 28 C -0.043240 0.000000 0.000027 -0.000009 0.000021 -0.000000 29 C -0.026132 -0.000000 0.000027 0.000000 -0.000021 0.000000 30 C 0.522120 0.000000 -0.000247 0.000003 0.000228 -0.000000 31 C 4.638222 0.000000 -0.000952 -0.000145 0.002514 -0.000000 32 H 0.000000 0.534735 -0.000129 0.000000 0.000000 -0.000000 33 H -0.000952 -0.000129 0.505942 -0.000001 -0.000026 -0.000000 34 H -0.000145 0.000000 -0.000001 0.351344 0.000012 -0.000003 35 H 0.002514 0.000000 -0.000026 0.000012 0.569705 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000003 -0.000003 0.477923 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002319 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 39 H 0.000000 0.000000 -0.000000 -0.000001 -0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.001775 0.000000 -0.000006 41 H 0.005158 -0.000000 0.000000 -0.000288 -0.000026 0.000000 42 H 0.003811 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 43 H -0.029324 -0.000000 0.000075 -0.000000 0.000006 0.000000 44 H 0.002241 0.000006 0.001413 0.000032 0.001720 0.000000 45 H 0.000136 -0.000009 -0.000064 0.003947 0.000037 -0.000002 46 H 0.000026 -0.000000 0.000000 0.000348 0.005029 -0.000000 47 H 0.000055 -0.000000 0.000000 -0.000067 -0.003354 0.000000 48 H 0.001042 -0.000000 0.000000 -0.000036 -0.003422 -0.000000 37 38 39 40 41 42 1 S -0.000027 -0.000000 -0.000000 0.000037 0.000001 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000016 -0.000019 3 F 0.000000 0.000000 -0.000000 -0.000000 -0.000992 -0.001152 4 O 0.000000 -0.000000 -0.000000 0.000109 0.015917 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000067 -0.000000 6 N -0.000000 0.000000 0.000000 -0.000001 0.000074 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000000 8 N 0.000034 0.000001 0.000001 0.010043 0.000004 0.000000 9 N -0.000001 0.000544 0.000537 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 -0.000000 0.000033 0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 -0.000013 -0.000001 12 C 0.000000 -0.000000 -0.000000 0.000006 0.000559 0.000000 13 C 0.000000 0.000000 0.000000 -0.000035 -0.014305 0.000005 14 C 0.000000 0.000000 -0.000000 -0.000009 0.000372 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000000 0.000125 0.000000 16 C -0.000002 -0.000000 -0.000000 -0.000147 -0.000014 0.000000 17 C 0.004737 0.000004 0.000002 0.000368 0.000000 0.000000 18 C -0.011478 -0.000180 -0.000172 -0.012683 -0.000000 -0.000000 19 C -0.000217 -0.006273 -0.006383 -0.000204 -0.000000 0.000000 20 C -0.036203 0.003034 0.003070 -0.038155 -0.000000 -0.000000 21 C 0.372792 -0.028050 0.000499 0.004837 -0.000000 -0.000000 22 C -0.031519 0.378470 0.004190 0.000498 -0.000000 -0.000000 23 C 0.003686 -0.040577 -0.041054 0.003798 -0.000000 -0.000000 24 C 0.000530 0.004151 0.379269 -0.034420 0.000000 0.000000 25 C 0.004743 0.000547 -0.028583 0.376349 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.032401 -0.000086 27 C 0.000000 -0.000000 0.000000 0.000000 0.367175 0.005941 28 C 0.000000 -0.000000 -0.000000 0.000000 -0.034387 -0.032284 29 C 0.000000 0.000000 0.000000 -0.000000 0.005923 0.371228 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000253 -0.031236 31 C -0.000000 -0.000000 0.000000 -0.000000 0.005158 0.003811 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 34 H -0.000000 0.000000 -0.000001 0.001775 -0.000288 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000026 0.000000 36 H 0.002319 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.557216 -0.004849 0.000015 -0.000138 0.000000 -0.000000 38 H -0.004849 0.543022 -0.000135 0.000015 -0.000000 0.000000 39 H 0.000015 -0.000135 0.543973 -0.004761 0.000000 -0.000000 40 H -0.000138 0.000015 -0.004761 0.548604 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.535028 -0.000127 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000127 0.541281 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000010 -0.005478 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000022 0.000000 45 H -0.000000 0.000000 0.000000 0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000080 0.000132 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000004 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000836 -0.000753 0.000094 0.002400 -0.000236 2 F -0.000311 0.008909 0.000194 -0.000004 -0.000001 0.000007 3 F -0.000018 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 4 O 0.000000 0.003591 -0.003524 0.012142 0.000238 -0.000131 5 N 0.000000 -0.033219 -0.031202 -0.000001 0.000001 -0.000000 6 N 0.000000 0.003617 0.002365 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000266 -0.000226 0.000000 0.000000 -0.000000 8 N 0.000000 0.000238 0.003635 0.005207 -0.000343 0.000148 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000314 0.000131 -0.000000 -0.000000 -0.000000 11 C -0.000005 -0.001540 0.003573 -0.000000 0.000000 0.000001 12 C 0.000003 0.368357 0.371911 0.000468 -0.000070 0.000055 13 C -0.000141 -0.029975 -0.032264 -0.007420 0.004736 -0.008561 14 C 0.000002 0.000179 -0.008211 -0.034306 -0.029427 -0.030089 15 C 0.000001 -0.000039 -0.000092 0.385511 0.383726 0.382895 16 C -0.000000 0.000904 0.004374 -0.009796 -0.003261 0.005810 17 C 0.000000 -0.000016 -0.000001 -0.000001 -0.000094 0.000002 18 C -0.000000 -0.000026 0.000911 0.000078 -0.000027 -0.000001 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000061 -0.000010 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000003 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 0.000003 -0.000008 0.000000 0.000000 26 C 0.005882 -0.006221 0.005489 -0.002261 0.000052 0.008443 27 C 0.000247 -0.000434 -0.000067 0.000669 0.000016 0.000831 28 C 0.003130 0.000005 0.000001 0.000009 0.000002 -0.000079 29 C -0.029052 -0.000010 -0.000000 -0.000000 -0.000000 -0.000005 30 C 0.365991 0.000305 0.000002 0.000003 -0.000001 -0.000077 31 C -0.029324 0.002241 0.000136 0.000026 0.000055 0.001042 32 H -0.000000 0.000006 -0.000009 -0.000000 -0.000000 -0.000000 33 H 0.000075 0.001413 -0.000064 0.000000 0.000000 0.000000 34 H -0.000000 0.000032 0.003947 0.000348 -0.000067 -0.000036 35 H 0.000006 0.001720 0.000037 0.005029 -0.003354 -0.003422 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000080 0.000000 -0.000000 41 H 0.000010 -0.000022 -0.000018 0.000132 0.000004 -0.000001 42 H -0.005478 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537675 -0.000001 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000001 0.539920 -0.020419 -0.000016 -0.000008 -0.000009 45 H -0.000000 -0.020419 0.538376 -0.000012 0.000001 -0.000001 46 H 0.000000 -0.000016 -0.000012 0.564735 -0.026874 -0.026181 47 H -0.000000 -0.000008 0.000001 -0.026874 0.564448 -0.025849 48 H -0.000001 -0.000009 -0.000001 -0.026181 -0.025849 0.561508 Mulliken charges: 1 1 S 0.331126 2 F -0.308854 3 F -0.309616 4 O -0.586127 5 N -0.296946 6 N -0.289608 7 N -0.516814 8 N -0.523428 9 N -0.519793 10 C 0.203026 11 C 0.284660 12 C -0.050905 13 C 0.215371 14 C -0.143979 15 C -0.319763 16 C 0.063496 17 C -0.363109 18 C 0.262753 19 C 0.259818 20 C 0.067980 21 C -0.131190 22 C -0.091215 23 C 0.043672 24 C -0.086048 25 C -0.123552 26 C -0.012460 27 C -0.155417 28 C 0.344361 29 C -0.154470 30 C -0.150676 31 C 0.314810 32 H 0.141637 33 H 0.165626 34 H 0.343745 35 H 0.148829 36 H 0.187440 37 H 0.138361 38 H 0.150276 39 H 0.149532 40 H 0.144040 41 H 0.152418 42 H 0.148116 43 H 0.151309 44 H 0.159733 45 H 0.161842 46 H 0.132362 47 H 0.133696 48 H 0.133937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.331126 2 F -0.308854 3 F -0.309616 4 O -0.242382 5 N -0.296946 6 N -0.289608 7 N -0.516814 8 N -0.523428 9 N -0.519793 10 C 0.344663 11 C 0.450286 12 C 0.270670 13 C 0.215371 14 C 0.004850 15 C 0.080230 16 C 0.063496 17 C -0.175669 18 C 0.262753 19 C 0.259818 20 C 0.067980 21 C 0.007170 22 C 0.059061 23 C 0.043672 24 C 0.063484 25 C 0.020488 26 C -0.012460 27 C -0.002999 28 C 0.344361 29 C -0.006354 30 C 0.000633 31 C 0.314810 Electronic spatial extent (au): = 100063.8192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0597 Y= 0.5980 Z= -1.9667 Tot= 11.2491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.9086 YY= -199.7476 ZZ= -219.5354 XY= -89.3039 XZ= -84.1133 YZ= 6.8275 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4886 YY= 4.6496 ZZ= -15.1382 XY= -89.3039 XZ= -84.1133 YZ= 6.8275 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.6283 YYY= -5204.3648 ZZZ= -3766.5812 XYY= -922.7870 XXY= -1601.5887 XXZ= -1167.6153 XZZ= -937.8889 YZZ= -1404.3428 YYZ= -1065.6189 XYZ= -520.9000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3579.1542 YYYY= -96299.8244 ZZZZ= -57374.0094 XXXY= -1846.9047 XXXZ= -2392.9638 YYYX= -10796.6791 YYYZ= -25710.8839 ZZZX= -11507.8255 ZZZY= -22235.3806 XXYY= -15258.0530 XXZZ= -10397.5770 YYZZ= -20200.1354 XXYZ= -8037.1942 YYXZ= -4581.1099 ZZXY= -5014.3504 N-N= 3.134623420205D+03 E-N=-1.047276458064D+04 KE= 1.783950689582D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3\6-31G(d,p)\C22H17F2N5O 1S1\JACOL\07-Mar-2024\0\\# PW6B95D3/6-31G(d,p) nmr=giao nosymm scrf(cp cm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.902626,8.103296,6.707136 \F,0,-1.697547,11.031065,3.033318\F,0,2.321382,9.169082,-0.073993\O,0, 1.177222,8.315207,4.492729\N,0,1.07958,11.286791,4.980642\N,0,2.36559, 11.070334,5.324565\N,0,2.15811,13.02541,4.211694\N,0,-0.480596,7.32632 ,6.511783\N,0,3.577256,4.015137,12.028407\C,0,2.968202,12.140251,4.843 179\C,0,0.976807,12.448671,4.315888\C,0,0.046924,10.31385,5.240962\C,0 ,0.063463,9.133608,4.239663\C,0,-1.258225,8.319399,4.395988\C,0,-1.262 751,7.089747,3.487168\C,0,-1.428023,7.895493,5.824426\C,0,-2.170547,7. 374877,8.072379\C,0,-0.877247,7.027816,7.79549\C,0,2.820834,4.525215,1 1.31293\C,0,0.069065,6.385242,8.712451\C,0,-0.209541,6.270315,10.07850 9\C,0,0.686234,5.65944,10.933965\C,0,1.889846,5.15319,10.432461\C,0,2. 181539,5.265131,9.070329\C,0,1.275829,5.875749,8.223199\C,0,0.192925,9 .629566,2.812042\C,0,1.22144,9.171286,1.9952\C,0,1.317945,9.627577,0.6 93817\C,0,0.424521,10.533186,0.15349\C,0,-0.603795,11.000362,0.960239\ C,0,-0.697583,10.542471,2.259114\H,0,4.028969,12.289557,4.9588\H,0,0.0 36834,12.824723,3.947804\H,0,0.991242,7.853614,5.328405\H,0,-2.085155, 8.975304,4.125424\H,0,-2.72736,7.232291,8.982125\H,0,-1.127889,6.67176 7,10.482418\H,0,0.464226,5.577284,11.987854\H,0,3.110955,4.872863,8.68 3922\H,0,1.495128,5.957176,7.169198\H,0,1.937585,8.464203,2.381888\H,0 ,0.535077,10.864577,-0.868052\H,0,-1.328201,11.713681,0.596319\H,0,-0. 907545,10.831558,5.209662\H,0,0.199262,9.921147,6.24341\H,0,-0.412453, 6.452165,3.721739\H,0,-2.178379,6.518445,3.627673\H,0,-1.197886,7.3875 77,2.442198\\Version=ES64L-G16RevA.03\HF=-1797.5599036\RMSD=3.038e-09\ Dipole=-4.3512313,0.2352707,-0.7737558\Quadrupole=7.7980201,3.4568337, -11.2548537,-66.3952547,-62.5362114,5.0760844\PG=C01 [X(C22H17F2N5O1S1 )]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 44 minutes 6.6 seconds. Elapsed time: 0 days 0 hours 11 minutes 17.6 seconds. File lengths (MBytes): RWF= 289 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 03:54:45 2024.