Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3326.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= 3328. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb -------------------------------------------------------------- # PBE1PBE/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=-13/1,2,3,8; 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; ----------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_dmso_NMR ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75077 -1.70038 2.56094 F -3.56433 -1.13784 1.72745 F -6.99853 -1.09328 -1.44488 O -0.86495 0.29787 -1.24921 N -2.1368 2.03187 0.74367 N 1.55126 -1.01958 0.22654 N -1.83482 2.74051 -0.36446 N -3.51675 3.72959 0.76131 N 8.66083 0.90847 -1.6784 C -1.55516 -0.20647 -0.13487 C -0.88391 -1.55962 0.2548 C -1.43496 0.79872 1.03332 C -3.03002 -0.45041 -0.47632 C -0.80137 -2.50365 -0.94584 C 0.47993 -1.38114 0.86487 C -3.96234 -0.89984 0.45927 C -3.50785 -0.23113 -1.76982 C 2.65118 -0.96502 1.05242 C -5.2969 -1.12344 0.16581 C -4.83885 -0.44159 -2.11552 C -3.14108 2.63203 1.39864 C 2.4023 -1.30341 2.35955 C -5.71228 -0.88474 -1.13532 C 3.94818 -0.56656 0.4877 C -2.69224 3.74632 -0.31078 C 5.1104 -0.51482 1.2718 C 4.03509 -0.22719 -0.87021 C 6.32273 -0.13652 0.72077 C 5.24256 0.15262 -1.43309 C 6.39581 0.20012 -0.63867 C 7.64441 0.59063 -1.21185 H -1.52497 -2.01202 1.01764 H -0.37792 1.03 1.1881 H -1.85131 0.39171 1.95472 H -0.14665 -2.08576 -1.71201 H -1.79239 -2.66435 -1.3779 H -0.40089 -3.47158 -0.6337 H -1.06727 1.25164 -1.30475 H -2.80181 0.1074 -2.51969 H -5.98389 -1.47126 0.92799 H -5.19733 -0.26824 -3.12387 H -3.55369 2.24553 2.32026 H 3.08489 -1.34321 3.19634 H -2.71372 4.51466 -1.07155 H 5.07484 -0.77292 2.32495 H 3.13752 -0.26578 -1.47691 H 7.21521 -0.10035 1.33619 H 5.29871 0.41325 -2.48466 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750767 -1.700381 2.560938 2 9 0 -3.564325 -1.137839 1.727454 3 9 0 -6.998528 -1.093278 -1.444880 4 8 0 -0.864948 0.297870 -1.249205 5 7 0 -2.136801 2.031868 0.743672 6 7 0 1.551258 -1.019578 0.226540 7 7 0 -1.834824 2.740510 -0.364462 8 7 0 -3.516751 3.729587 0.761310 9 7 0 8.660826 0.908474 -1.678402 10 6 0 -1.555156 -0.206466 -0.134868 11 6 0 -0.883906 -1.559616 0.254801 12 6 0 -1.434961 0.798717 1.033320 13 6 0 -3.030023 -0.450409 -0.476319 14 6 0 -0.801367 -2.503654 -0.945838 15 6 0 0.479929 -1.381143 0.864866 16 6 0 -3.962343 -0.899844 0.459273 17 6 0 -3.507851 -0.231133 -1.769819 18 6 0 2.651183 -0.965022 1.052422 19 6 0 -5.296905 -1.123441 0.165807 20 6 0 -4.838854 -0.441589 -2.115523 21 6 0 -3.141084 2.632026 1.398641 22 6 0 2.402299 -1.303406 2.359545 23 6 0 -5.712279 -0.884738 -1.135317 24 6 0 3.948176 -0.566562 0.487698 25 6 0 -2.692240 3.746320 -0.310775 26 6 0 5.110398 -0.514824 1.271802 27 6 0 4.035092 -0.227190 -0.870209 28 6 0 6.322727 -0.136520 0.720768 29 6 0 5.242556 0.152616 -1.433093 30 6 0 6.395805 0.200120 -0.638672 31 6 0 7.644407 0.590632 -1.211846 32 1 0 -1.524970 -2.012025 1.017638 33 1 0 -0.377921 1.030004 1.188095 34 1 0 -1.851313 0.391708 1.954717 35 1 0 -0.146654 -2.085763 -1.712005 36 1 0 -1.792393 -2.664354 -1.377898 37 1 0 -0.400893 -3.471583 -0.633699 38 1 0 -1.067268 1.251640 -1.304748 39 1 0 -2.801805 0.107395 -2.519689 40 1 0 -5.983891 -1.471256 0.927990 41 1 0 -5.197335 -0.268238 -3.123870 42 1 0 -3.553694 2.245533 2.320260 43 1 0 3.084894 -1.343213 3.196337 44 1 0 -2.713718 4.514658 -1.071546 45 1 0 5.074839 -0.772915 2.324946 46 1 0 3.137524 -0.265780 -1.476912 47 1 0 7.215211 -0.100348 1.336188 48 1 0 5.298708 0.413248 -2.484660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430707 0.000000 3 F 8.744525 4.675408 0.000000 4 O 4.595730 4.267130 6.292407 0.000000 5 N 5.056697 3.612851 6.180023 2.931880 0.000000 6 N 2.560018 5.332534 8.711941 3.122746 4.814616 7 N 5.913101 4.733802 6.521432 2.773070 1.349565 8 N 7.136871 4.962614 6.344294 4.780263 2.187881 9 N 9.345970 12.854632 15.788506 9.554968 11.122824 10 C 3.849212 2.893520 5.668586 1.404453 2.473920 11 C 2.830236 3.087272 6.363567 2.390115 3.835036 12 C 3.654657 2.960787 6.377648 2.405345 1.448149 13 C 5.008167 2.369526 4.135266 2.417607 2.906531 14 C 3.918143 4.079936 6.375187 2.818619 5.020835 15 C 1.746976 4.142372 7.832312 3.016136 4.302396 16 C 5.222189 1.350312 3.589099 3.734605 3.465317 17 C 6.248998 3.613340 3.610222 2.745145 3.649464 18 C 2.535341 6.254444 9.968445 4.388116 5.656984 19 C 6.530226 2.332548 2.343234 4.864630 4.502906 20 C 7.395790 4.108243 2.353434 4.133913 4.646943 21 C 5.938618 3.807773 6.069874 4.200020 1.340805 22 C 1.710470 6.002296 10.143636 5.124653 5.859908 23 C 7.489896 3.587928 1.339311 4.990807 4.982091 24 C 3.975839 7.635511 11.128460 5.189435 6.621503 25 C 7.054614 5.363760 6.576627 4.013908 2.087993 26 C 4.698276 8.708995 12.423408 6.536108 7.699770 27 C 4.972912 8.082591 11.082469 4.942643 6.767586 28 C 6.072777 9.988486 13.530013 7.465398 8.733043 29 C 6.289837 9.445395 12.304330 6.111998 7.919899 30 C 6.761351 10.324383 13.480764 7.287032 8.835810 31 C 8.185653 11.715919 14.741282 8.514472 10.078355 32 H 2.767287 2.329594 6.071897 3.303002 4.099081 33 H 3.257858 3.891481 7.434603 2.591071 2.072415 34 H 3.393400 2.307720 6.344783 3.353631 2.058703 35 H 4.383141 4.940538 6.928532 2.532160 5.190946 36 H 4.786579 3.887570 5.438438 3.106684 5.164705 37 H 3.830037 4.585707 7.059967 3.847463 5.932832 38 H 5.192611 4.597733 6.379508 0.976573 2.438992 39 H 6.457677 4.491132 4.495477 2.324183 3.846473 40 H 6.933588 2.569943 2.608231 5.837256 5.206338 41 H 8.351526 5.192136 2.596920 4.754411 5.441988 42 H 5.844360 3.434929 6.098428 4.874816 2.130462 43 H 2.445291 6.812629 11.103097 6.169056 6.683774 44 H 7.989012 6.364641 7.067384 4.607691 3.129232 45 H 4.428711 8.667486 12.652289 7.014428 7.897784 46 H 4.904989 7.479521 10.169824 4.048374 6.166740 47 H 6.771200 10.836414 14.517253 8.493044 9.610283 48 H 7.114018 9.934844 12.432730 6.287314 8.266127 6 7 8 9 10 6 N 0.000000 7 N 5.094418 0.000000 8 N 6.966008 2.252668 0.000000 9 N 7.608689 10.735058 12.735943 0.000000 10 C 3.231343 2.969107 4.488151 10.391914 0.000000 11 C 2.494487 4.447338 5.929932 10.046425 1.559947 12 C 3.588119 2.425746 3.605251 10.454205 1.545802 13 C 4.669700 3.409249 4.386456 11.830787 1.533405 14 C 3.018575 5.376550 7.010061 10.085255 2.550087 15 C 1.298436 4.884399 6.488739 8.867786 2.553606 16 C 5.519809 4.296167 4.660623 12.929968 2.574554 17 C 5.495605 3.688456 4.700425 12.222265 2.546898 18 C 1.376551 5.988555 7.756772 6.861720 4.436029 19 C 6.849220 5.215104 5.203408 14.224909 3.864186 20 C 6.830290 4.713403 5.236682 13.574060 3.841998 21 C 6.060207 2.196956 1.323615 12.317626 3.594976 22 C 2.313988 6.459619 7.932246 7.769594 4.804875 23 C 7.391333 5.363888 5.450645 14.494713 4.329275 24 C 2.453292 6.716099 8.617244 5.392290 5.550128 25 C 6.403887 1.322762 1.352577 11.782015 4.116846 26 C 3.743638 7.842874 9.628257 4.830633 6.819341 27 C 2.828457 6.596888 8.680338 4.831182 5.638442 28 C 4.877599 8.717836 10.571838 3.509236 7.924522 29 C 4.213562 7.611076 9.712651 3.509426 6.929879 30 C 5.070098 8.618122 10.614888 2.590970 7.977275 31 C 6.464379 9.756836 11.760860 1.162672 9.296623 32 H 3.327757 4.959113 6.082681 10.933818 2.142248 33 H 2.974409 2.731086 4.161988 9.483170 2.159854 34 H 4.068884 3.300869 3.916547 11.134256 2.193601 35 H 2.788837 5.287599 7.161923 9.302596 2.828957 36 H 4.057032 5.499219 6.959318 11.051027 2.764529 37 H 3.250113 6.381124 7.969408 10.118847 3.498878 38 H 3.789453 1.920941 4.050776 9.741314 1.932027 39 H 5.268871 3.537421 4.939269 11.521345 2.709246 40 H 7.581195 6.051790 5.758761 15.064001 4.726844 41 H 7.571873 5.288986 5.822507 13.982942 4.712050 42 H 6.411330 3.226027 2.152697 12.921746 4.004261 43 H 3.358046 7.318450 8.674351 7.741072 5.824018 44 H 7.106533 2.102385 2.149549 11.947932 4.950621 45 H 4.108500 8.204908 9.825116 5.631444 7.094250 46 H 2.446671 5.916043 8.077869 5.650339 4.881173 47 H 5.844370 9.636691 11.409378 3.492174 8.893515 48 H 4.842208 7.797350 9.962266 3.492726 7.271934 11 12 13 14 15 11 C 0.000000 12 C 2.543912 0.000000 13 C 2.524024 2.526569 0.000000 14 C 1.529560 3.901815 3.066459 0.000000 15 C 1.504685 2.906367 3.871021 2.486041 0.000000 16 C 3.154977 3.098758 1.395186 3.812914 4.486640 17 C 3.570580 3.635251 1.396261 3.628822 4.915941 18 C 3.672410 4.450586 5.905758 4.275574 2.218711 19 C 4.435395 4.400214 2.450317 4.832246 5.824681 20 C 4.744474 4.800006 2.441093 4.682048 6.168868 21 C 4.896232 2.530877 3.609600 6.111143 5.431591 22 C 3.910848 4.571910 6.187071 4.757061 2.436312 23 C 5.069623 5.082564 2.795964 5.174345 6.526147 24 C 4.938564 5.580309 7.045430 5.325928 3.582532 25 C 5.634084 3.475012 4.213554 6.560555 6.142936 26 C 6.169081 6.680119 8.326255 6.619844 4.728356 27 C 5.218960 5.881954 7.079606 5.345965 4.120834 28 C 7.360563 7.820107 9.434271 7.689838 5.975629 29 C 6.581357 7.147718 8.349528 6.619833 5.505965 30 C 7.542490 8.029618 9.449644 7.694415 6.305443 31 C 8.916655 9.355159 10.750266 8.998692 7.715593 32 H 1.094330 2.812227 2.633579 2.149544 2.107361 33 H 2.798784 1.093061 3.463458 4.149664 2.579537 34 H 2.762835 1.089944 2.829921 4.230689 3.124974 35 H 2.165340 4.185304 3.537671 1.091006 2.743968 36 H 2.170599 4.234925 2.691863 1.092993 3.440940 37 H 2.162950 4.699331 4.008065 1.093022 2.718728 38 H 3.220089 2.409751 2.726843 3.781766 3.746010 39 H 3.762321 3.869116 2.130397 3.646414 4.943757 40 H 5.144982 5.084942 3.426302 5.606749 6.464756 41 H 5.629276 5.707546 3.426362 5.391238 7.027083 42 H 5.086556 2.870282 3.919590 6.387290 5.616143 43 H 4.944779 5.449367 7.188721 5.797177 3.496146 44 H 6.481066 4.458015 5.010612 7.275273 6.979222 45 H 6.356968 6.820251 8.581368 6.944299 4.859524 46 H 4.565604 5.323724 6.250913 4.561248 3.713593 47 H 8.300275 8.702041 10.410213 8.674621 6.872162 48 H 7.044257 7.607041 8.610871 6.934494 6.136758 16 17 18 19 20 16 C 0.000000 17 C 2.371200 0.000000 18 C 6.640392 6.814495 0.000000 19 C 1.384620 2.782728 7.998955 0.000000 20 C 2.758232 1.391176 8.149264 2.424706 0.000000 21 C 3.745796 4.286180 6.827077 4.502330 4.967784 22 C 6.654515 7.289121 1.372959 8.007660 8.555890 23 C 2.367535 2.385224 8.645238 1.386520 1.385661 24 C 7.917588 7.797515 1.469651 9.267430 9.165385 25 C 4.877804 4.314413 7.253083 5.543102 5.040203 26 C 9.117186 9.143640 2.509690 10.483587 10.510326 27 C 8.135045 7.596401 2.481151 9.432007 8.963464 28 C 10.316671 10.141609 3.778445 11.674667 11.520352 29 C 9.456156 8.765288 3.760600 10.736156 10.121937 30 C 10.474093 9.977368 4.270778 11.794849 11.349469 31 C 11.820778 11.196405 5.699057 13.126825 12.558420 32 H 2.736696 3.856593 4.305541 3.967706 4.823359 33 H 4.135647 4.487336 3.629601 5.466151 5.742769 34 H 2.891523 4.123617 4.788248 4.167491 5.117288 35 H 4.547564 3.839354 4.089744 5.565728 4.988274 36 H 3.346248 3.002826 5.342242 4.127837 3.842616 37 H 4.526848 4.630818 4.294301 5.488526 5.574241 38 H 4.015235 2.893329 4.929170 5.068863 4.212985 39 H 3.351954 1.084162 6.606446 3.866829 2.148093 40 H 2.152409 3.866116 8.650795 1.083443 3.410908 41 H 3.842271 2.165453 8.917744 3.400480 1.084123 42 H 3.677453 4.781707 7.100393 4.362389 5.343073 43 H 7.573087 8.328488 2.219798 8.915546 9.581992 44 H 5.763619 4.862177 7.957405 6.323927 5.492766 45 H 9.228624 9.524872 2.744145 10.599897 10.867790 46 H 7.386404 6.651917 2.668894 8.635607 8.003833 47 H 11.240369 11.164607 4.653873 12.608313 12.543175 48 H 9.806019 8.858990 4.628171 11.029660 10.180234 21 22 23 24 25 21 C 0.000000 22 C 6.865862 0.000000 23 C 5.039803 8.845096 0.000000 24 C 7.830606 2.537023 9.801010 0.000000 25 C 2.089310 7.654062 5.589920 7.958243 0.000000 26 C 8.832084 3.023053 11.093304 1.402945 9.030119 27 C 8.051105 3.775654 9.773121 1.402369 7.833182 28 C 9.883728 4.406469 12.200256 2.424407 9.869658 29 C 9.189756 4.956931 11.007869 2.425299 8.782670 30 C 10.050724 5.215169 12.166728 2.801321 9.760923 31 C 11.283118 6.619812 13.438141 4.229618 10.845117 32 H 4.931957 4.210261 4.841441 5.685554 6.023764 33 H 3.200918 3.814016 6.125345 4.664193 3.870537 34 H 2.644193 4.596794 5.107317 6.058424 4.134372 35 H 6.395331 4.866905 5.722867 4.890225 6.515876 36 H 6.130235 5.780666 4.311773 6.390251 6.560885 37 H 6.992360 4.638791 5.929098 5.348933 7.579754 38 H 3.676206 5.656253 5.115559 5.627913 3.138781 39 H 4.673562 7.271862 3.372191 7.420299 4.258296 40 H 5.013979 8.509154 2.162178 9.982900 6.292265 41 H 5.752635 9.428354 2.144664 9.837316 5.505060 42 H 1.081206 6.933279 5.138005 8.218529 3.149097 43 H 7.602436 1.080621 9.816500 2.947061 8.460405 44 H 3.135087 8.473245 6.176481 8.522375 1.081470 45 H 8.941647 2.724901 11.329071 2.165048 9.364722 46 H 7.489126 4.041735 8.877996 2.146467 7.172375 47 H 10.710864 5.065445 13.184976 3.407464 10.754856 48 H 9.551602 5.899357 11.169034 3.408647 8.926948 26 27 28 29 30 26 C 0.000000 27 C 2.413965 0.000000 28 C 1.384375 2.787957 0.000000 29 C 2.789157 1.385302 2.426826 0.000000 30 C 2.411084 2.410222 1.402407 1.401194 0.000000 31 C 3.716415 3.716545 2.451649 2.451468 1.428298 32 H 6.806932 6.137091 8.074156 7.516060 8.389018 33 H 5.702205 5.029099 6.817467 6.263401 7.064641 34 H 7.053623 6.558430 8.283513 7.864947 8.647388 35 H 6.245602 4.652947 7.181283 5.842236 7.012922 36 H 7.699994 6.336963 8.754971 7.578184 8.706219 37 H 6.538171 5.500908 7.626552 6.754433 7.725059 38 H 6.922612 5.330088 7.787280 6.406107 7.566162 39 H 8.795767 7.041015 9.685925 8.117541 9.388443 40 H 11.140746 10.254815 12.380521 11.586405 12.589869 41 H 11.208572 9.503598 12.145387 10.584289 11.865769 42 H 9.153432 8.595529 10.284758 9.789891 10.579770 43 H 2.914229 4.322636 4.250660 5.322089 5.296348 44 H 9.591859 8.250582 10.320038 9.080772 10.088906 45 H 1.084891 3.404101 2.129697 3.873964 3.387444 46 H 3.392592 1.084069 3.871953 2.146657 3.396484 47 H 2.146200 3.872652 1.084702 3.409439 2.159115 48 H 3.873988 2.147868 3.409638 1.084839 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788866 0.000000 33 H 8.385136 3.255567 0.000000 34 H 10.011763 2.600490 1.779330 0.000000 35 H 8.253113 3.058781 4.262871 4.742212 0.000000 36 H 9.983772 2.497127 4.715223 4.522091 1.776190 37 H 9.031207 2.474020 4.856310 4.871204 1.774226 38 H 8.737210 4.031684 2.595879 3.460971 3.485921 39 H 10.538848 4.316820 4.524830 4.583075 3.537248 40 H 13.948505 4.492488 6.144173 4.647903 6.435878 41 H 13.011681 5.803374 6.595849 6.117470 5.550328 42 H 11.857990 4.892785 3.583970 2.543303 6.828412 43 H 6.630309 5.142459 4.653631 5.377519 5.923352 44 H 11.077383 6.955243 4.764949 5.186591 7.110947 45 H 4.579393 6.841193 5.854531 7.033136 6.729378 46 H 4.595182 5.568752 4.597790 6.090719 3.762105 47 H 2.674722 8.952472 7.678234 9.100910 8.211602 48 H 2.674663 8.044291 6.789229 8.416135 6.041028 36 37 38 39 40 36 H 0.000000 37 H 1.772491 0.000000 38 H 3.983236 4.816970 0.000000 39 H 3.163098 4.704298 2.407072 0.000000 40 H 4.930442 6.132703 6.047517 4.950182 0.000000 41 H 4.514800 6.282374 4.762005 2.498940 4.299243 42 H 6.394180 7.165992 4.506753 5.344350 4.653901 43 H 6.815935 5.599093 6.650825 8.332493 9.349046 44 H 7.244371 8.325918 3.662304 4.639919 7.107977 45 H 8.027918 6.783806 7.416130 9.289077 11.168468 46 H 5.483342 4.848564 4.473531 6.041711 9.509834 47 H 9.750760 8.558663 8.797833 10.735528 13.276382 48 H 7.808986 7.141668 6.528456 8.106361 11.937109 41 42 43 44 45 41 H 0.000000 42 H 6.217648 0.000000 43 H 10.473581 7.597201 0.000000 44 H 5.766843 4.166394 9.281884 0.000000 45 H 11.638808 9.141260 2.245984 10.007807 0.000000 46 H 8.496020 8.093059 4.796133 7.566633 4.297034 47 H 13.190588 11.065300 4.697274 11.210669 2.451771 48 H 10.537549 10.237653 6.345065 9.111390 4.958771 46 47 48 46 H 0.000000 47 H 4.956655 0.000000 48 H 2.479385 4.305304 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): 0.2760485 0.0623124 0.0596321 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 3094.3366939167 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. ------------------------------------------------------------------------------ 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= 3.77D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2406 901. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2449 946. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.01057 SCF Done: E(RPBE1PBE) = -1793.75107109 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0070 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 0.13569608D+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= 1.64D+02 3.00D+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= 7.26D-01 3.00D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 2.34D-03 9.59D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 6.35D-06 7.87D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 3.77D-08 6.41D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.55D-10 2.81D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 7.28D-13 2.35D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 262.1456 Anisotropy = 158.0762 XX= 182.8310 YX= -55.0389 ZX= 90.4112 XY= -60.8705 YY= 323.0847 ZY= 34.4676 XZ= 162.9814 YZ= 48.2802 ZZ= 280.5210 Eigenvalues: 75.4231 343.4839 367.5297 2 F Isotropic = 300.9735 Anisotropy = 138.9656 XX= 236.6787 YX= -32.3834 ZX= -1.6785 XY= -31.8267 YY= 378.8226 ZY= 31.3401 XZ= 9.7529 YZ= 29.3987 ZZ= 287.4191 Eigenvalues: 227.7964 281.5068 393.6172 3 F Isotropic = 300.2482 Anisotropy = 121.5102 XX= 300.4277 YX= -20.5418 ZX= 11.2185 XY= -21.1640 YY= 366.5719 ZY= 39.3012 XZ= 11.8437 YZ= 40.3242 ZZ= 233.7452 Eigenvalues: 219.2227 300.2669 381.2550 4 O Isotropic = 284.6903 Anisotropy = 28.7023 XX= 286.2310 YX= 12.2470 ZX= -11.4510 XY= -0.9930 YY= 300.8555 ZY= 2.8336 XZ= 5.7209 YZ= 12.0465 ZZ= 266.9844 Eigenvalues: 264.6724 285.5733 303.8252 5 N Isotropic = 48.5378 Anisotropy = 143.4319 XX= 78.5891 YX= 63.0614 ZX= 15.9338 XY= 70.5158 YY= -1.1137 ZY= 58.5953 XZ= 14.0088 YZ= 60.6792 ZZ= 68.1381 Eigenvalues: -56.3706 57.8250 144.1591 6 N Isotropic = -45.9281 Anisotropy = 410.6392 XX= -279.1299 YX= -95.1425 ZX= -70.8706 XY= -80.5670 YY= 201.5687 ZY= 43.1948 XZ= -30.6668 YZ= 50.9830 ZZ= -60.2230 Eigenvalues: -302.0813 -63.5343 227.8314 7 N Isotropic = -10.4676 Anisotropy = 288.1003 XX= 62.8122 YX= 55.0946 ZX= 101.2974 XY= 78.1304 YY= -38.2981 ZY= 125.5540 XZ= 80.0128 YZ= 123.3579 ZZ= -55.9169 Eigenvalues: -174.1963 -38.8058 181.5993 8 N Isotropic = 15.3848 Anisotropy = 341.6394 XX= 71.8836 YX= 105.2558 ZX= 112.5714 XY= 85.3780 YY= 10.4886 ZY= 129.2112 XZ= 122.0883 YZ= 118.2769 ZZ= -36.2178 Eigenvalues: -145.3760 -51.6139 243.1444 9 N Isotropic = 0.4882 Anisotropy = 365.4874 XX= 160.4006 YX= 89.1920 ZX= -121.8433 XY= 89.2277 YY= -107.0269 ZY= -44.6372 XZ= -121.8119 YZ= -44.7360 ZZ= -51.9091 Eigenvalues: -135.7882 -106.8937 244.1464 10 C Isotropic = 117.9153 Anisotropy = 23.8287 XX= 118.9456 YX= 3.9841 ZX= -8.5608 XY= 3.3264 YY= 114.5303 ZY= -11.9819 XZ= -10.8247 YZ= -6.2614 ZZ= 120.2701 Eigenvalues: 106.7666 113.1782 133.8012 11 C Isotropic = 150.3752 Anisotropy = 20.7895 XX= 155.3613 YX= -4.5235 ZX= 14.2938 XY= -6.7906 YY= 155.6480 ZY= -1.8815 XZ= 5.0516 YZ= -2.2303 ZZ= 140.1162 Eigenvalues: 135.4031 151.4875 164.2349 12 C Isotropic = 141.2718 Anisotropy = 26.5844 XX= 137.6410 YX= -8.4700 ZX= 0.8755 XY= -11.8442 YY= 153.6735 ZY= 6.6965 XZ= 9.6934 YZ= 5.3559 ZZ= 132.5008 Eigenvalues: 125.0763 139.7443 158.9947 13 C Isotropic = 74.2457 Anisotropy = 140.8693 XX= 23.1630 YX= -31.0830 ZX= -5.2540 XY= -26.4395 YY= 155.7241 ZY= 26.4868 XZ= -22.6673 YZ= 25.5065 ZZ= 43.8500 Eigenvalues: 14.2796 40.2989 168.1586 14 C Isotropic = 179.1708 Anisotropy = 21.7035 XX= 178.4401 YX= -0.8669 ZX= 3.6841 XY= 2.4187 YY= 176.0513 ZY= 12.1994 XZ= 4.2452 YZ= 13.3343 ZZ= 183.0210 Eigenvalues: 166.0335 177.8391 193.6398 15 C Isotropic = 26.3627 Anisotropy = 114.8743 XX= -12.2802 YX= -14.8389 ZX= -37.9954 XY= -27.7459 YY= 92.6084 ZY= 20.1325 XZ= -1.9327 YZ= 23.2791 ZZ= -1.2401 Eigenvalues: -27.6201 3.7626 102.9455 16 C Isotropic = 41.2775 Anisotropy = 85.6058 XX= 52.9486 YX= -3.1578 ZX= -23.7662 XY= -4.8225 YY= 90.8731 ZY= 25.1696 XZ= -21.6037 YZ= 26.0626 ZZ= -19.9892 Eigenvalues: -31.0608 56.5453 98.3480 17 C Isotropic = 67.5874 Anisotropy = 180.3789 XX= 23.0017 YX= -41.1615 ZX= 22.7056 XY= -43.6160 YY= 165.8573 ZY= 49.5089 XZ= 27.6881 YZ= 50.2812 ZZ= 13.9030 Eigenvalues: -29.1331 44.0553 187.8399 18 C Isotropic = 48.4990 Anisotropy = 83.4013 XX= -0.5535 YX= -21.4860 ZX= -7.2018 XY= -15.1613 YY= 98.7411 ZY= 9.5062 XZ= -33.1878 YZ= 4.7526 ZZ= 47.3095 Eigenvalues: -9.9892 51.3864 104.0999 19 C Isotropic = 94.8113 Anisotropy = 113.7254 XX= 65.8181 YX= -26.2836 ZX= 13.9660 XY= -26.4924 YY= 156.7828 ZY= 31.3655 XZ= 12.5584 YZ= 30.8618 ZZ= 61.8330 Eigenvalues: 36.5698 77.2359 170.6283 20 C Isotropic = 88.5393 Anisotropy = 137.3568 XX= 68.1121 YX= -16.1012 ZX= -32.2856 XY= -20.1687 YY= 167.9776 ZY= 30.7073 XZ= -19.4329 YZ= 33.8540 ZZ= 29.5280 Eigenvalues: 13.5016 72.0057 180.1104 21 C Isotropic = 56.8609 Anisotropy = 104.2538 XX= 68.7819 YX= 19.2938 ZX= 50.2108 XY= 17.9821 YY= 71.6224 ZY= 36.7948 XZ= 54.2222 YZ= 26.9444 ZZ= 30.1785 Eigenvalues: -9.5548 53.7741 126.3635 22 C Isotropic = 77.9940 Anisotropy = 115.3263 XX= 40.6575 YX= -18.0966 ZX= -29.2946 XY= -15.1444 YY= 147.4721 ZY= 18.6706 XZ= -43.7632 YZ= 14.7672 ZZ= 45.8524 Eigenvalues: 6.6294 72.4744 154.8782 23 C Isotropic = 37.1085 Anisotropy = 95.7929 XX= -27.8497 YX= -22.1629 ZX= -23.4219 XY= -23.6889 YY= 93.5861 ZY= 8.5350 XZ= -20.9620 YZ= 9.6708 ZZ= 45.5892 Eigenvalues: -37.0454 47.4006 100.9705 24 C Isotropic = 61.5578 Anisotropy = 173.6040 XX= -6.0502 YX= -41.0871 ZX= 13.1574 XY= -41.1892 YY= 159.8304 ZY= 37.9039 XZ= 15.6441 YZ= 37.7248 ZZ= 30.8932 Eigenvalues: -25.7698 33.1495 177.2938 25 C Isotropic = 49.9604 Anisotropy = 110.0275 XX= 79.6199 YX= 22.7670 ZX= 31.0439 XY= 22.0361 YY= 41.3443 ZY= 58.7145 XZ= 28.4434 YZ= 55.3683 ZZ= 28.9169 Eigenvalues: -22.8162 49.3853 123.3121 26 C Isotropic = 74.7082 Anisotropy = 163.9580 XX= 60.6716 YX= -23.4176 ZX= -8.7184 XY= -22.8358 YY= 168.9755 ZY= 43.4359 XZ= -6.8474 YZ= 43.6037 ZZ= -5.5224 Eigenvalues: -15.8443 55.9554 184.0136 27 C Isotropic = 72.3003 Anisotropy = 168.7038 XX= 15.8401 YX= -26.0786 ZX= -36.7492 XY= -25.9894 YY= 172.2321 ZY= 30.2115 XZ= -37.3243 YZ= 29.3718 ZZ= 28.8288 Eigenvalues: -15.2710 47.4025 184.7695 28 C Isotropic = 65.8742 Anisotropy = 174.5818 XX= 0.0454 YX= -25.7336 ZX= -49.0548 XY= -28.8138 YY= 170.0263 ZY= 26.7180 XZ= -35.5912 YZ= 29.3523 ZZ= 27.5510 Eigenvalues: -30.8727 46.2333 182.2621 29 C Isotropic = 65.3441 Anisotropy = 175.0903 XX= 51.1942 YX= -28.1290 ZX= 4.8471 XY= -24.6227 YY= 165.3557 ZY= 49.1252 XZ= -9.3735 YZ= 46.0668 ZZ= -20.5177 Eigenvalues: -32.1946 46.1559 182.0710 30 C Isotropic = 88.8773 Anisotropy = 129.5543 XX= 26.5001 YX= -36.9728 ZX= 27.1009 XY= -36.9976 YY= 161.0062 ZY= 28.1317 XZ= 26.7975 YZ= 28.1768 ZZ= 79.1256 Eigenvalues: 2.2604 89.1246 175.2468 31 C Isotropic = 80.4009 Anisotropy = 311.5714 XX= 215.9885 YX= 75.3586 ZX= -105.9997 XY= 75.4002 YY= -6.8928 ZY= -36.5238 XZ= -105.9354 YZ= -36.5510 ZZ= 32.1070 Eigenvalues: -30.9057 -16.0068 288.1151 32 H Isotropic = 27.8292 Anisotropy = 5.9706 XX= 29.9928 YX= 0.6401 ZX= -1.6949 XY= -0.8391 YY= 24.5145 ZY= -4.5583 XZ= -1.4223 YZ= -2.2085 ZZ= 28.9803 Eigenvalues: 22.5985 29.0795 31.8096 33 H Isotropic = 28.0032 Anisotropy = 9.8434 XX= 31.4122 YX= -3.0482 ZX= 2.4484 XY= -4.2999 YY= 28.7019 ZY= -0.2127 XZ= 3.5347 YZ= 0.1421 ZZ= 23.8956 Eigenvalues: 22.5674 26.8767 34.5655 34 H Isotropic = 26.6426 Anisotropy = 4.3553 XX= 25.8180 YX= -1.3689 ZX= -2.2720 XY= -1.8655 YY= 25.6419 ZY= -0.6791 XZ= -1.7377 YZ= -1.0385 ZZ= 28.4680 Eigenvalues: 23.3051 27.0766 29.5462 35 H Isotropic = 29.4885 Anisotropy = 8.4305 XX= 29.3123 YX= 0.5962 ZX= -4.2491 XY= -0.0762 YY= 27.1578 ZY= 1.6818 XZ= -4.1763 YZ= -0.0222 ZZ= 31.9955 Eigenvalues: 25.8500 27.5067 35.1088 36 H Isotropic = 30.7820 Anisotropy = 7.4404 XX= 33.6956 YX= 0.6788 ZX= 3.4318 XY= -1.5215 YY= 30.5261 ZY= 4.0826 XZ= 3.4631 YZ= 3.4325 ZZ= 28.1242 Eigenvalues: 24.3601 32.2436 35.7422 37 H Isotropic = 30.5800 Anisotropy = 10.0506 XX= 27.4768 YX= -3.1558 ZX= 0.8588 XY= -2.0938 YY= 36.4869 ZY= 1.1489 XZ= 0.7123 YZ= 1.1233 ZZ= 27.7763 Eigenvalues: 26.0824 28.3772 37.2804 38 H Isotropic = 25.7872 Anisotropy = 23.1653 XX= 16.2228 YX= -3.5292 ZX= -2.7289 XY= -4.8923 YY= 40.0568 ZY= -4.9249 XZ= -4.6357 YZ= -2.3531 ZZ= 21.0819 Eigenvalues: 13.1384 22.9924 41.2307 39 H Isotropic = 23.6706 Anisotropy = 10.4664 XX= 26.2288 YX= 1.3082 ZX= 5.5574 XY= -0.0209 YY= 19.5034 ZY= -0.1923 XZ= 4.1552 YZ= -0.0292 ZZ= 25.2795 Eigenvalues: 19.3190 21.0446 30.6482 40 H Isotropic = 24.6946 Anisotropy = 5.5389 XX= 27.7353 YX= 1.7753 ZX= 1.0481 XY= 1.4396 YY= 21.1110 ZY= -1.1602 XZ= 1.2712 YZ= -0.7635 ZZ= 25.2376 Eigenvalues: 20.4361 25.2606 28.3872 41 H Isotropic = 24.6131 Anisotropy = 4.2875 XX= 27.0079 YX= 1.8726 ZX= 0.3624 XY= 1.4945 YY= 21.1109 ZY= -1.0136 XZ= 0.4941 YZ= -0.9418 ZZ= 25.7206 Eigenvalues: 20.4527 25.9152 27.4714 42 H Isotropic = 23.6659 Anisotropy = 7.0985 XX= 23.0047 YX= -3.0370 ZX= -2.1103 XY= -2.1465 YY= 24.5134 ZY= 2.1468 XZ= -2.7316 YZ= 1.8870 ZZ= 23.4796 Eigenvalues: 20.6326 21.9668 28.3982 43 H Isotropic = 23.5993 Anisotropy = 6.6710 XX= 27.8113 YX= 1.6178 ZX= -0.3056 XY= 1.3293 YY= 18.8134 ZY= -1.4984 XZ= 0.8090 YZ= -1.3871 ZZ= 24.1731 Eigenvalues: 18.2181 24.5331 28.0466 44 H Isotropic = 23.7683 Anisotropy = 5.1420 XX= 22.6531 YX= -2.2884 ZX= -1.1606 XY= -1.9273 YY= 26.0331 ZY= -1.4924 XZ= -1.0545 YZ= -1.3221 ZZ= 22.6187 Eigenvalues: 20.4160 23.6925 27.1963 45 H Isotropic = 23.3344 Anisotropy = 9.1330 XX= 29.0135 YX= 2.0985 ZX= 0.0514 XY= 2.1180 YY= 18.1018 ZY= -1.3694 XZ= -0.1922 YZ= -1.4076 ZZ= 22.8880 Eigenvalues: 17.3764 23.2038 29.4231 46 H Isotropic = 22.6900 Anisotropy = 9.9234 XX= 27.0493 YX= 2.2239 ZX= -2.2650 XY= 2.3189 YY= 16.8167 ZY= -2.5505 XZ= -2.6452 YZ= -2.4651 ZZ= 24.2040 Eigenvalues: 15.8401 22.9244 29.3056 47 H Isotropic = 23.5720 Anisotropy = 5.9753 XX= 24.5660 YX= 1.3169 ZX= -1.7439 XY= 1.2316 YY= 20.1469 ZY= -1.9139 XZ= -1.0832 YZ= -1.8084 ZZ= 26.0031 Eigenvalues: 19.4591 23.7013 27.5555 48 H Isotropic = 23.5078 Anisotropy = 6.9545 XX= 27.8521 YX= 1.2694 ZX= 1.0517 XY= 1.4560 YY= 19.7035 ZY= -0.6251 XZ= 0.3903 YZ= -0.7865 ZZ= 22.9678 Eigenvalues: 19.2997 23.0796 28.1441 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 -- -89.08474 -24.81503 -24.80515 -19.22956 -14.50656 Alpha occ. eigenvalues -- -14.44226 -14.41123 -14.40889 -14.40426 -10.33945 Alpha occ. eigenvalues -- -10.33559 -10.32505 -10.31550 -10.31260 -10.29497 Alpha occ. eigenvalues -- -10.29267 -10.28939 -10.28860 -10.28847 -10.27965 Alpha occ. eigenvalues -- -10.27468 -10.26758 -10.26679 -10.26599 -10.26162 Alpha occ. eigenvalues -- -10.25897 -10.25793 -10.25612 -10.25473 -10.25083 Alpha occ. eigenvalues -- -10.22725 -8.05331 -5.99023 -5.98663 -5.98407 Alpha occ. eigenvalues -- -1.27220 -1.26566 -1.13161 -1.06900 -1.00895 Alpha occ. eigenvalues -- -0.94750 -0.94276 -0.90794 -0.90672 -0.88429 Alpha occ. eigenvalues -- -0.85341 -0.83581 -0.82561 -0.79787 -0.79157 Alpha occ. 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3.06586 Alpha virt. eigenvalues -- 3.07004 3.08390 3.10288 3.12014 3.14369 Alpha virt. eigenvalues -- 3.15372 3.19684 3.20306 3.20978 3.21364 Alpha virt. eigenvalues -- 3.25500 3.27327 3.28119 3.32381 3.33515 Alpha virt. eigenvalues -- 3.37444 3.38070 3.40704 3.42034 3.47302 Alpha virt. eigenvalues -- 3.48615 3.49403 3.49777 3.51698 3.53776 Alpha virt. eigenvalues -- 3.56090 3.57902 3.58930 3.80044 3.81375 Alpha virt. eigenvalues -- 3.85661 3.98822 4.04687 4.07817 4.09484 Alpha virt. eigenvalues -- 4.10537 4.12171 4.16162 4.16857 4.17618 Alpha virt. eigenvalues -- 4.19492 4.20826 4.24616 4.30654 4.34188 Alpha virt. eigenvalues -- 4.38214 4.39134 4.43493 4.44728 4.45249 Alpha virt. eigenvalues -- 4.45989 4.50434 4.54745 4.61417 4.66068 Alpha virt. eigenvalues -- 4.66363 4.78006 4.88993 4.93093 5.33595 Alpha virt. eigenvalues -- 5.73777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.325497 -0.000069 -0.000000 0.000016 0.000020 -0.083914 2 F -0.000069 9.099478 -0.000001 0.000014 -0.000430 -0.000001 3 F -0.000000 -0.000001 9.085862 0.000000 -0.000000 -0.000000 4 O 0.000016 0.000014 0.000000 8.234122 -0.005564 0.003511 5 N 0.000020 -0.000430 -0.000000 -0.005564 6.767937 0.000006 6 N -0.083914 -0.000001 -0.000000 0.003511 0.000006 6.900589 7 N -0.000001 -0.000003 -0.000000 -0.019367 0.258772 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075728 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002112 0.001055 0.000000 0.224915 -0.036655 -0.003322 11 C -0.064948 -0.006721 -0.000000 -0.064969 0.003813 -0.063551 12 C 0.002620 -0.003757 -0.000000 -0.044660 0.226350 -0.003244 13 C -0.000207 -0.059545 0.000020 -0.056156 -0.009749 0.000019 14 C 0.003327 0.000092 -0.000000 -0.003141 -0.000083 -0.006267 15 C 0.297968 -0.000001 0.000000 -0.003293 0.000320 0.440748 16 C -0.000061 0.273381 0.003384 0.003083 -0.000197 -0.000001 17 C 0.000003 0.002977 0.003276 -0.007557 0.001079 0.000002 18 C -0.089084 0.000000 -0.000000 0.000323 -0.000004 0.433125 19 C -0.000001 -0.036961 -0.037312 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041242 0.000951 -0.000002 0.000000 21 C -0.000001 0.000038 0.000000 -0.000234 0.385902 -0.000000 22 C 0.319947 0.000000 0.000000 -0.000010 -0.000000 -0.113634 23 C -0.000000 0.002571 0.286646 -0.000016 0.000016 0.000000 24 C 0.003028 0.000000 -0.000000 0.000011 -0.000000 -0.066621 25 C 0.000000 -0.000000 0.000000 0.000299 -0.110103 -0.000000 26 C 0.000268 0.000000 0.000000 0.000000 0.000000 0.004864 27 C 0.000156 -0.000000 0.000000 -0.000045 0.000000 -0.008735 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000796 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001013 0.014393 0.000000 0.003170 -0.000011 0.003701 33 H -0.001743 0.000144 0.000000 -0.000384 -0.037393 0.001768 34 H 0.001316 0.012452 0.000000 0.003446 -0.033388 0.000138 35 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0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000095 -0.000000 -0.000000 0.000000 0.000000 43 H 0.457945 -0.000000 0.002384 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492637 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002384 -0.000000 0.527387 -0.000128 -0.004157 0.000014 46 H -0.000009 -0.000000 -0.000128 0.517089 0.000014 -0.004173 47 H -0.000001 -0.000000 -0.004157 0.000014 0.511852 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004173 -0.000128 0.513606 Mulliken charges: 1 1 S 0.316499 2 F -0.298929 3 F -0.298052 4 O -0.583249 5 N -0.290609 6 N -0.468636 7 N -0.328096 8 N -0.518657 9 N -0.535074 10 C 0.213283 11 C -0.153190 12 C -0.112683 13 C -0.017055 14 C -0.383798 15 C 0.032126 16 C 0.343056 17 C -0.152730 18 C 0.255017 19 C -0.242637 20 C -0.193930 21 C 0.279143 22 C -0.395093 23 C 0.361114 24 C 0.047296 25 C 0.209069 26 C -0.157575 27 C -0.147877 28 C -0.117755 29 C -0.111101 30 C 0.028714 31 C 0.278975 32 H 0.166665 33 H 0.199362 34 H 0.186510 35 H 0.161429 36 H 0.146218 37 H 0.147845 38 H 0.351494 39 H 0.163754 40 H 0.181888 41 H 0.168512 42 H 0.202209 43 H 0.206694 44 H 0.178230 45 H 0.162689 46 H 0.168333 47 H 0.175903 48 H 0.174695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316499 2 F -0.298929 3 F -0.298052 4 O -0.231755 5 N -0.290609 6 N -0.468636 7 N -0.328096 8 N -0.518657 9 N -0.535074 10 C 0.213283 11 C 0.013475 12 C 0.273190 13 C -0.017055 14 C 0.071695 15 C 0.032126 16 C 0.343056 17 C 0.011024 18 C 0.255017 19 C -0.060748 20 C -0.025419 21 C 0.481352 22 C -0.188398 23 C 0.361114 24 C 0.047296 25 C 0.387299 26 C 0.005114 27 C 0.020456 28 C 0.058148 29 C 0.063594 30 C 0.028714 31 C 0.278975 Electronic spatial extent (au): = 17423.9500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4493 Y= -3.3138 Z= 5.6046 Tot= 8.4904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.7920 YY= -190.3362 ZZ= -164.6901 XY= -4.0323 XZ= 26.2314 YZ= -6.0223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5192 YY= 11.9365 ZZ= 37.5827 XY= -4.0323 XZ= 26.2314 YZ= -6.0223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -634.1978 YYY= 10.7348 ZZZ= -34.1853 XYY= 11.2089 XXY= -135.0250 XXZ= 231.8265 XZZ= -26.5315 YZZ= 14.8007 YYZ= -37.0528 XYZ= 27.4428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25740.1470 YYYY= -2955.9201 ZZZZ= -1933.4547 XXXY= -595.7704 XXXZ= 1725.9917 YYYX= 390.0053 YYYZ= 10.1251 ZZZX= 56.3200 ZZZY= 122.2219 XXYY= -3889.6179 XXZZ= -3374.8257 YYZZ= -812.4289 XXYZ= 81.4060 YYXZ= 63.9134 ZZXY= -39.4055 N-N= 3.094336693917D+03 E-N=-1.038833153449D+04 KE= 1.781205007517D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\30-Jun-2023\0\\# PBE1PBE/6-31G(d,p) nmr=giao nosymm scrf=(cpc m, solvent=dmso)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE _opt_dmso_NMR\\0,1\S,0,0.750767,-1.700381,2.560938\F,0,-3.564325,-1.13 7839,1.727454\F,0,-6.998528,-1.093278,-1.44488\O,0,-0.864948,0.29787,- 1.249205\N,0,-2.136801,2.031868,0.743672\N,0,1.551258,-1.019578,0.2265 4\N,0,-1.834824,2.74051,-0.364462\N,0,-3.516751,3.729587,0.76131\N,0,8 .660826,0.908474,-1.678402\C,0,-1.555156,-0.206466,-0.134868\C,0,-0.88 3906,-1.559616,0.254801\C,0,-1.434961,0.798717,1.03332\C,0,-3.030023,- 0.450409,-0.476319\C,0,-0.801367,-2.503654,-0.945838\C,0,0.479929,-1.3 81143,0.864866\C,0,-3.962343,-0.899844,0.459273\C,0,-3.507851,-0.23113 3,-1.769819\C,0,2.651183,-0.965022,1.052422\C,0,-5.296905,-1.123441,0. 165807\C,0,-4.838854,-0.441589,-2.115523\C,0,-3.141084,2.632026,1.3986 41\C,0,2.402299,-1.303406,2.359545\C,0,-5.712279,-0.884738,-1.135317\C ,0,3.948176,-0.566562,0.487698\C,0,-2.69224,3.74632,-0.310775\C,0,5.11 0398,-0.514824,1.271802\C,0,4.035092,-0.22719,-0.870209\C,0,6.322727,- 0.13652,0.720768\C,0,5.242556,0.152616,-1.433093\C,0,6.395805,0.20012, -0.638672\C,0,7.644407,0.590632,-1.211846\H,0,-1.52497,-2.012025,1.017 638\H,0,-0.377921,1.030004,1.188095\H,0,-1.851313,0.391708,1.954717\H, 0,-0.146654,-2.085763,-1.712005\H,0,-1.792393,-2.664354,-1.377898\H,0, -0.400893,-3.471583,-0.633699\H,0,-1.067268,1.25164,-1.304748\H,0,-2.8 01805,0.107395,-2.519689\H,0,-5.983891,-1.471256,0.92799\H,0,-5.197335 ,-0.268238,-3.12387\H,0,-3.553694,2.245533,2.32026\H,0,3.084894,-1.343 213,3.196337\H,0,-2.713718,4.514658,-1.071546\H,0,5.074839,-0.772915,2 .324946\H,0,3.137524,-0.26578,-1.476912\H,0,7.215211,-0.100348,1.33618 8\H,0,5.298708,0.413248,-2.48466\\Version=ES64L-G16RevA.03\HF=-1793.75 10711\RMSD=9.556e-09\Dipole=-2.1439043,-1.3037595,2.2050248\Quadrupole =-36.8163294,8.8745302,27.9417993,-2.99789,19.5024246,-4.4774533\PG=C0 1 [X(C22H17F2N5O1S1)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 25 minutes 21.4 seconds. Elapsed time: 0 days 0 hours 6 minutes 34.2 seconds. File lengths (MBytes): RWF= 295 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 13:16:53 2023.