Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_chloroform_NMR.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74434.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= 74436. 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 28-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- # M06L/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solvent=chloroform) ---------------------------------------------------------------- 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=7,74=-53/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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 -2.89028 8.11914 6.73252 F -1.80377 10.9405 2.99606 F 2.38983 9.34999 -0.06123 O 1.18474 8.32088 4.46077 N 1.09298 11.28448 4.95149 N 2.38036 11.05187 5.31809 N 2.22025 12.96941 4.10003 N -0.46367 7.30694 6.52971 N 3.53981 3.96405 12.1034 C 3.00385 12.09369 4.78339 C 1.02406 12.41938 4.22371 C 0.04583 10.3241 5.21589 C 0.05665 9.13173 4.22325 C -1.25723 8.30365 4.40764 C -1.27019 7.07925 3.49359 C -1.41189 7.88354 5.83944 C -2.15758 7.39268 8.09964 C -0.86269 7.02391 7.81893 C 2.79018 4.48667 11.37427 C 0.07171 6.37619 8.74088 C -0.23865 6.21987 10.10129 C 0.64579 5.60136 10.96685 C 1.8758 5.12281 10.48694 C 2.1988 5.27664 9.13031 C 1.30463 5.89601 8.27303 C 0.1694 9.63357 2.79355 C 1.24358 9.25148 1.9886 C 1.34294 9.73642 0.69325 C 0.40754 10.60238 0.14727 C -0.66447 10.99618 0.9411 C -0.76095 10.5099 2.23435 H 4.07035 12.22734 4.90223 H 0.0907 12.79865 3.82936 H 1.03228 7.88279 5.3167 H -2.09917 8.95371 4.14917 H -2.71483 7.26442 9.01637 H -1.1791 6.59565 10.4922 H 0.39691 5.48794 12.01653 H 3.14857 4.90746 8.75816 H 1.55245 6.00948 7.22328 H 1.99706 8.5811 2.38197 H 0.52107 10.96046 -0.86928 H -1.42184 11.67835 0.57219 H -0.90744 10.85514 5.1708 H 0.18178 9.94558 6.23184 H -0.40754 6.44208 3.70169 H -2.17927 6.49277 3.64479 H -1.22869 7.38141 2.44397 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890276 8.119139 6.732516 2 9 0 -1.803773 10.940495 2.996055 3 9 0 2.389826 9.349993 -0.061228 4 8 0 1.184743 8.320881 4.460771 5 7 0 1.092982 11.284483 4.951490 6 7 0 2.380361 11.051874 5.318092 7 7 0 2.220248 12.969415 4.100027 8 7 0 -0.463667 7.306939 6.529713 9 7 0 3.539810 3.964052 12.103403 10 6 0 3.003849 12.093692 4.783390 11 6 0 1.024063 12.419381 4.223707 12 6 0 0.045831 10.324105 5.215891 13 6 0 0.056654 9.131726 4.223249 14 6 0 -1.257234 8.303653 4.407636 15 6 0 -1.270193 7.079250 3.493594 16 6 0 -1.411892 7.883537 5.839436 17 6 0 -2.157584 7.392681 8.099640 18 6 0 -0.862688 7.023907 7.818928 19 6 0 2.790179 4.486668 11.374266 20 6 0 0.071712 6.376193 8.740875 21 6 0 -0.238646 6.219874 10.101287 22 6 0 0.645794 5.601360 10.966850 23 6 0 1.875801 5.122806 10.486942 24 6 0 2.198797 5.276643 9.130310 25 6 0 1.304630 5.896007 8.273030 26 6 0 0.169396 9.633573 2.793553 27 6 0 1.243578 9.251477 1.988596 28 6 0 1.342938 9.736415 0.693249 29 6 0 0.407535 10.602377 0.147272 30 6 0 -0.664470 10.996176 0.941097 31 6 0 -0.760945 10.509901 2.234352 32 1 0 4.070346 12.227337 4.902230 33 1 0 0.090702 12.798654 3.829359 34 1 0 1.032283 7.882794 5.316701 35 1 0 -2.099168 8.953713 4.149171 36 1 0 -2.714832 7.264421 9.016370 37 1 0 -1.179101 6.595646 10.492200 38 1 0 0.396905 5.487939 12.016531 39 1 0 3.148572 4.907456 8.758165 40 1 0 1.552448 6.009479 7.223282 41 1 0 1.997058 8.581104 2.381971 42 1 0 0.521068 10.960456 -0.869284 43 1 0 -1.421843 11.678355 0.572187 44 1 0 -0.907441 10.855143 5.170802 45 1 0 0.181783 9.945577 6.231837 46 1 0 -0.407541 6.442084 3.701686 47 1 0 -2.179266 6.492770 3.644794 48 1 0 -1.228692 7.381410 2.443965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806421 0.000000 3 F 8.691918 5.427978 0.000000 4 O 4.669829 4.235445 4.791636 0.000000 5 N 5.390529 3.511872 5.527332 3.005356 0.000000 6 N 6.195252 4.786569 5.642125 3.102068 1.358620 7 N 7.521478 4.639829 5.517700 4.776115 2.198798 8 N 2.566949 5.242647 7.467061 2.832994 4.553548 9 N 9.351854 12.655766 13.353242 9.107037 10.522620 10 C 7.371355 5.257153 5.601360 4.200873 2.081944 11 C 6.333108 3.419194 5.444917 4.108494 1.349967 12 C 3.972751 2.954428 5.855868 2.424919 1.445254 13 C 4.000769 2.870338 4.883449 1.409422 2.497734 14 C 2.847093 3.040428 5.862305 2.442616 3.834663 15 C 3.767845 3.929563 5.584691 2.916126 5.039250 16 C 1.743192 4.193254 7.170871 2.972289 4.316164 17 C 1.712778 6.225652 9.545144 5.027333 5.968513 18 C 2.547732 6.283741 8.836650 4.141417 5.495394 19 C 8.185857 11.530425 12.433131 8.066909 9.504884 20 C 3.980545 7.573193 9.575707 4.831143 6.284405 21 C 4.689026 8.672843 10.953685 6.185118 7.344652 22 C 6.064040 9.901531 11.777623 7.072151 8.287486 23 C 6.766773 10.173404 11.375290 6.857112 8.319874 24 C 6.303004 9.258989 10.055498 5.665711 7.401318 25 C 4.991266 7.934450 9.086667 4.519702 6.333490 26 C 5.212536 2.375384 3.627741 2.352383 2.869705 27 C 6.393412 3.626859 2.350610 2.642181 3.596461 28 C 7.550393 4.080994 1.347046 4.027777 4.537798 29 C 7.772224 3.622123 2.354021 4.941209 4.900573 30 C 6.839012 2.350311 3.611551 4.792170 4.388053 31 C 5.521166 1.361284 4.067239 3.678920 3.379329 32 H 8.287189 6.308307 5.978225 4.876678 3.123475 33 H 6.261981 2.781400 5.684708 4.652532 2.134586 34 H 4.176944 4.772646 5.737396 0.973540 3.421776 35 H 2.827726 2.316082 6.167298 3.358816 4.033116 36 H 2.444854 7.112506 10.621202 6.089029 6.869032 37 H 4.402769 8.686778 11.475997 6.703904 7.605723 38 H 6.756448 10.767652 12.835866 8.107759 9.165110 39 H 7.133432 9.701814 9.904217 5.828867 7.706017 40 H 4.942602 7.310854 8.057563 3.620670 5.761755 41 H 6.559473 4.515544 2.591270 2.246994 3.837713 42 H 8.803279 4.510668 2.595920 5.984756 5.857772 43 H 7.264569 2.562312 4.511242 5.760903 5.065350 44 H 3.722406 2.353767 6.364871 3.362122 2.057698 45 H 3.608892 3.924612 6.695733 2.604274 2.064520 46 H 4.261739 4.762676 5.517311 2.577102 5.221342 47 H 3.561550 4.510445 6.540254 3.914635 5.947737 48 H 4.657980 3.647274 4.821305 3.282496 5.187661 6 7 8 9 10 6 N 0.000000 7 N 2.277341 0.000000 8 N 4.856033 6.720893 0.000000 9 N 9.880384 12.119894 7.633396 0.000000 10 C 1.326661 1.359377 6.163304 10.952666 0.000000 11 C 2.215242 1.322381 5.802419 11.828406 2.082996 12 C 2.447473 3.601515 3.330016 10.004798 3.473955 13 C 3.207065 4.407287 2.986697 10.046594 4.215799 14 C 4.649059 5.827250 2.475156 10.053288 5.715104 15 C 5.695356 6.873499 3.149658 10.342601 6.713839 16 C 4.969038 6.487229 1.306935 8.894886 6.191882 17 C 6.459075 8.140165 2.311142 7.761824 7.728998 18 C 5.744220 7.660534 1.378913 6.863048 7.061680 19 C 8.941316 11.189118 6.481600 1.169066 10.067379 20 C 6.237571 8.344115 2.458080 5.399326 7.546450 21 C 7.286040 9.360427 3.740118 4.834659 8.561281 22 C 8.038986 10.194135 4.881402 3.513952 9.270705 23 C 7.881969 10.123270 5.089520 2.593180 9.077238 24 C 6.922374 9.191461 4.239566 3.515749 8.125022 25 C 6.039190 8.263499 2.856004 4.837379 7.312744 26 C 3.643246 4.128039 4.446671 11.409490 4.248030 27 C 3.952120 4.385782 5.226630 11.642116 4.357478 28 C 4.918928 4.777876 6.574990 12.974515 5.004461 29 C 5.552609 4.951068 7.235638 14.029525 5.518918 30 C 5.332184 4.711062 6.699509 13.846437 5.424419 31 C 4.435199 4.291557 5.366327 12.599317 4.814526 32 H 2.100168 2.148737 6.885949 10.973616 1.081388 33 H 3.241929 2.153459 6.144768 12.585958 3.145405 34 H 3.443891 5.363326 2.010192 8.228217 4.680081 35 H 5.082798 5.897935 3.324712 10.952835 6.025154 36 H 7.347316 9.004021 3.354551 7.716395 8.599028 37 H 7.700593 9.645744 4.088898 5.638207 8.961925 38 H 8.930877 11.043917 5.844187 3.493942 10.136590 39 H 7.083652 9.357095 4.875632 3.497670 8.213511 40 H 5.453525 7.657766 2.495829 5.652341 6.713962 41 H 3.856479 4.717924 4.988229 10.872143 4.372495 42 H 6.461343 5.622916 8.310418 15.045035 6.277033 43 H 6.113334 5.232334 7.451141 14.734226 6.123192 44 H 3.296974 3.924174 3.825353 10.739001 4.120956 45 H 2.625370 4.224163 2.732718 9.029412 3.830986 46 H 5.624529 7.047695 2.957847 9.607865 6.689420 47 H 6.661498 7.842824 3.453825 10.519045 7.715660 48 H 5.895606 6.772262 4.157421 11.301402 6.752253 11 12 13 14 15 11 C 0.000000 12 C 2.516257 0.000000 13 C 3.427033 1.551523 0.000000 14 C 4.709285 2.536431 1.563971 0.000000 15 C 5.857788 3.902219 2.550603 1.528006 0.000000 16 C 5.396141 2.910350 2.515286 1.500156 2.483935 17 C 7.100243 4.665222 4.790985 3.907863 4.701209 18 C 6.752524 4.300292 4.268138 3.664741 4.344840 19 C 10.824860 8.918111 8.954651 8.915428 9.236509 20 C 7.604729 5.292654 5.291704 4.925257 5.461589 21 C 8.635639 6.386919 6.566385 6.147952 6.742716 22 C 9.596795 7.465776 7.634574 7.344875 7.855235 23 C 9.653682 7.627993 7.656016 7.542656 7.914030 24 C 8.744910 6.740535 6.597703 6.588671 6.859727 25 C 7.683108 5.526185 5.331796 5.225053 5.556328 26 C 3.246001 2.521869 1.519405 2.531645 3.014472 27 C 3.883236 3.605629 2.533141 3.606132 3.647278 28 C 4.445686 4.741535 3.805401 4.755037 4.661643 29 C 4.505434 5.089122 4.347358 5.119208 5.140532 30 C 3.956284 4.385210 3.843009 4.429215 4.714282 31 C 3.284798 3.094347 2.554123 3.136399 3.689768 32 H 3.126838 4.462891 5.114054 6.634985 7.550392 33 H 1.081906 2.836878 3.688180 4.728252 5.888663 34 H 4.666404 2.635005 1.925440 2.499082 3.044798 35 H 4.665939 2.759871 2.164427 1.094639 2.151881 36 H 7.970105 5.605940 5.843113 4.944191 5.711596 37 H 8.835374 6.575812 6.874485 6.320230 7.015886 38 H 10.448269 8.352273 8.609773 8.280079 8.829040 39 H 9.027949 7.177381 6.926029 7.062038 7.208182 40 H 7.096724 4.991544 4.581051 4.591885 4.798154 41 H 4.367045 3.856999 2.731054 3.843269 3.763801 42 H 5.321656 6.136786 5.430822 6.169833 6.107952 43 H 4.457036 5.054903 4.690578 5.111397 5.450631 44 H 2.659800 1.092136 2.190320 2.686053 4.147527 45 H 3.295714 1.092663 2.170815 2.845065 4.221616 46 H 6.168474 4.191473 2.778791 2.164667 1.092452 47 H 6.761743 4.700907 3.506856 2.170569 1.092352 48 H 5.798581 4.238801 2.807414 2.169643 1.093043 16 17 18 19 20 16 C 0.000000 17 C 2.430127 0.000000 18 C 2.226876 1.375336 0.000000 19 C 7.735015 6.606697 5.693983 0.000000 20 C 3.590476 2.532625 1.463770 4.230262 0.000000 21 C 4.723098 3.010713 2.499012 3.714601 1.404093 22 C 5.977690 4.391885 3.769426 2.450900 2.425881 23 C 6.326917 5.207661 4.269872 1.424115 2.806148 24 C 5.537402 4.951561 3.761030 2.451353 2.425935 25 C 4.153570 3.775847 2.485082 3.716283 1.403405 26 C 3.852337 6.212165 5.755862 10.343489 6.781645 27 C 4.873577 7.236566 6.587199 10.638899 7.431945 28 C 6.124172 8.520644 7.937115 11.989098 8.813137 29 C 6.565298 8.951097 8.559978 13.004779 9.582454 30 C 5.851571 8.152258 7.944984 12.773383 9.095204 31 C 4.507566 6.787434 6.584071 11.507730 7.753432 32 H 7.057045 8.507905 7.740648 10.170744 8.059786 33 H 5.518747 7.246698 7.083313 11.545645 8.085255 34 H 2.499449 4.261480 3.254188 7.163656 3.862319 35 H 2.115330 4.248110 4.326679 9.801133 5.695619 36 H 3.489107 1.080449 2.218592 6.601570 2.937631 37 H 4.833329 2.705002 2.725786 4.580504 2.163292 38 H 6.867834 5.049306 4.643882 2.672603 3.409497 39 H 6.178501 5.896210 4.631602 2.673853 3.409480 40 H 3.770204 4.055316 2.686399 4.591470 2.151778 41 H 4.905263 7.166948 6.337469 9.912357 7.000304 42 H 7.629593 10.017275 9.638269 14.034362 10.657042 43 H 6.491891 8.693150 8.630863 13.643548 9.852466 44 H 3.087391 4.704210 4.657568 9.628750 5.810779 45 H 2.635486 3.934286 3.485102 7.940277 4.364389 46 H 2.767035 4.827865 4.182984 8.539177 5.062356 47 H 2.709160 4.544883 4.408954 9.405560 5.572301 48 H 3.437283 5.731459 5.399259 10.211813 6.507887 21 22 23 24 25 21 C 0.000000 22 C 1.383471 0.000000 23 C 2.413125 1.404366 0.000000 24 C 2.788119 2.426961 1.403012 0.000000 25 C 2.414356 2.788826 2.413604 1.384946 0.000000 26 C 8.076064 9.126252 9.080037 7.953351 6.729251 27 C 8.786544 9.710291 9.469293 8.228963 7.124396 28 C 10.167529 11.096466 10.839085 9.581548 8.497251 29 C 10.895242 11.921837 11.793654 10.595614 9.433061 30 C 10.339413 11.460216 11.492285 10.391081 9.145836 31 C 8.975845 10.115790 10.201885 9.148841 7.875294 32 H 9.038098 9.613051 9.299430 8.348144 7.687471 33 H 9.095378 10.151500 10.316425 9.440593 8.298576 34 H 5.222339 6.105612 5.921186 4.764073 3.572307 35 H 6.809046 8.077985 8.404973 7.536915 6.159677 36 H 2.898210 4.226577 5.274752 5.301697 4.310590 37 H 1.085575 2.131699 3.391417 3.873591 3.403400 38 H 2.146582 1.084731 2.158726 3.409066 3.873536 39 H 3.872940 3.409353 2.157543 1.084833 2.147722 40 H 3.396350 3.873356 3.397385 2.142795 1.084555 41 H 8.376253 9.187216 8.812780 7.516664 6.511050 42 H 11.975129 12.993442 12.840457 11.623785 10.480674 43 H 11.045303 12.216956 12.334993 11.284167 10.008606 44 H 6.800198 7.975522 8.298643 7.513061 6.253807 45 H 5.387974 6.442661 6.650920 5.853925 4.671860 46 H 6.405685 7.389110 7.279687 6.133613 4.911916 47 H 6.747354 7.898613 8.070648 7.123011 5.823592 48 H 7.807941 8.906281 8.912275 7.802880 6.527032 26 27 28 29 30 26 C 0.000000 27 C 1.395643 0.000000 28 C 2.408123 1.386709 0.000000 29 C 2.828090 2.431948 1.386708 0.000000 30 C 2.446142 2.789601 2.382879 1.390838 0.000000 31 C 1.395059 2.379525 2.720221 2.393700 1.385020 32 H 5.137270 5.033450 5.599908 6.218224 6.294824 33 H 3.331190 4.159326 4.558573 4.299044 3.487301 34 H 3.189996 3.604750 4.990864 5.874473 5.631876 35 H 2.728790 3.991328 4.940052 5.001685 4.064696 36 H 7.256384 8.307046 9.583872 9.977576 9.129075 37 H 8.385500 9.232231 10.594553 11.206643 10.528679 38 H 10.114414 10.744327 12.131003 12.924276 12.415008 39 H 8.172409 8.265990 9.571940 10.681427 10.616890 40 H 5.888072 6.165054 7.521654 8.513252 8.321522 41 H 2.148823 1.082532 2.148115 3.406759 3.872005 42 H 3.911607 3.407361 2.148315 1.083742 2.164314 43 H 3.412864 3.873038 3.380799 2.164464 1.084010 44 H 2.881514 4.162339 5.134612 5.198933 4.239025 45 H 3.452433 4.428801 5.662860 6.124074 5.460021 46 H 3.367961 3.681516 4.792441 5.532291 5.331662 47 H 4.013162 4.697799 5.624835 5.984402 5.466740 48 H 2.673780 3.133150 3.901838 4.280966 3.955185 31 32 33 34 35 31 C 0.000000 32 H 5.780011 0.000000 33 H 2.916803 4.161132 0.000000 34 H 4.429247 5.317581 5.221536 0.000000 35 H 2.806972 7.024715 4.436370 3.509413 0.000000 36 H 7.768306 9.359237 8.087264 5.301963 5.188678 37 H 9.148131 9.514221 9.191472 5.773453 6.829423 38 H 11.056751 10.465512 10.980442 7.143302 8.951945 39 H 9.446261 8.324576 9.793605 5.017468 8.071790 40 H 7.105984 7.098510 7.729703 2.723037 5.608295 41 H 3.368773 4.893388 4.849418 3.167186 4.476706 42 H 3.388084 6.892948 5.063737 6.928186 6.006459 43 H 2.136554 7.015326 3.761919 6.552819 4.547225 44 H 2.960303 5.170436 2.563785 3.552277 2.465640 45 H 4.145731 4.700554 3.730984 2.411617 3.244076 46 H 4.338790 7.413631 6.377345 2.599425 3.061066 47 H 4.487574 8.574617 6.704550 3.878336 2.513375 48 H 3.170202 7.589854 5.745141 3.689987 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.232443 0.000000 38 H 4.673303 2.456501 0.000000 39 H 6.324671 4.958388 4.304135 0.000000 40 H 4.795803 4.300090 4.958076 2.473445 0.000000 41 H 8.243228 8.933412 10.244653 7.448324 5.499930 42 H 11.038926 12.289242 14.000289 11.671776 9.542827 43 H 9.615553 11.148969 13.137812 11.564774 9.231448 44 H 5.563123 6.821612 8.796147 8.043345 5.808975 45 H 4.830383 5.587910 7.306127 6.369210 4.284221 46 H 5.851982 6.835932 8.407983 6.369380 4.053436 47 H 5.453082 6.920830 8.816594 7.552856 5.192768 48 H 6.739348 8.086654 9.892513 8.071556 5.697263 41 42 43 44 45 41 H 0.000000 42 H 4.290748 0.000000 43 H 4.955519 2.523514 0.000000 44 H 4.624386 6.207606 4.699952 0.000000 45 H 4.469729 7.181296 6.132355 1.771868 0.000000 46 H 3.478383 6.493979 6.183939 4.677958 4.361586 47 H 4.837101 6.901371 6.074940 4.793385 4.918254 48 H 3.442175 5.181588 4.690906 4.427828 4.786686 46 47 48 46 H 0.000000 47 H 1.773363 0.000000 48 H 1.771577 1.770667 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): 0.2420622 0.0696811 0.0645518 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 3124.5850488242 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 935 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3565 3367. Error on total polarization charges = 0.00825 SCF Done: E(RM06L) = -1795.28506240 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0065 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 0.13539313D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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= 1.89D+03 1.10D+01. AX will form 3 AO Fock derivatives at one time. InvSVY: IOpt=1 It= 1 EMax= 0.00D+00 Solved reduced A of dimension 3 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 264.0097 Anisotropy = 125.5274 XX= 198.8325 YX= 85.0966 ZX= -110.9477 XY= 53.9333 YY= 309.3026 ZY= 59.6368 XZ= -68.4806 YZ= 39.3463 ZZ= 283.8939 Eigenvalues: 106.2990 338.0355 347.6946 2 F Isotropic = 307.2816 Anisotropy = 122.3290 XX= 319.5146 YX= 47.8300 ZX= 1.2080 XY= 47.9654 YY= 334.3010 ZY= 49.0183 XZ= 10.5646 YZ= 44.4159 ZZ= 268.0292 Eigenvalues: 239.4236 293.5868 388.8343 3 F Isotropic = 300.6991 Anisotropy = 114.6798 XX= 314.4207 YX= 45.8726 ZX= -7.5933 XY= 46.0050 YY= 322.3540 ZY= 53.5608 XZ= -7.1906 YZ= 54.1690 ZZ= 265.3227 Eigenvalues: 222.0131 302.9319 377.1524 4 O Isotropic = 285.9016 Anisotropy = 72.6556 XX= 257.1635 YX= 0.8031 ZX= -10.4395 XY= -13.2762 YY= 279.2099 ZY= -23.3889 XZ= 3.0009 YZ= -30.1548 ZZ= 321.3314 Eigenvalues: 253.1502 270.2159 334.3387 5 N Isotropic = 52.0668 Anisotropy = 122.9277 XX= -4.8005 YX= -56.3469 ZX= 5.3683 XY= -46.6845 YY= 49.4968 ZY= 40.4099 XZ= 5.9670 YZ= 40.1489 ZZ= 111.5040 Eigenvalues: -40.4647 62.6465 134.0186 6 N Isotropic = -17.6497 Anisotropy = 276.5385 XX= -170.3427 YX= -28.9113 ZX= -42.1585 XY= -12.3159 YY= 11.1709 ZY= 92.6746 XZ= -63.0103 YZ= 80.5161 ZZ= 106.2226 Eigenvalues: -180.1334 -39.5250 166.7093 7 N Isotropic = 25.0625 Anisotropy = 308.5018 XX= -102.5679 YX= 3.8156 ZX= -59.0668 XY= -15.0087 YY= 33.7997 ZY= 121.0989 XZ= -48.9675 YZ= 124.9358 ZZ= 143.9556 Eigenvalues: -117.8801 -37.6629 230.7304 8 N Isotropic = -11.8479 Anisotropy = 339.6953 XX= -11.6673 YX= 83.5954 ZX= -3.3250 XY= 88.4596 YY= 132.8928 ZY= 151.5724 XZ= 16.3635 YZ= 113.2486 ZZ= -156.7692 Eigenvalues: -211.6101 -38.5492 214.6156 9 N Isotropic = 13.0140 Anisotropy = 344.1635 XX= 42.5792 YX= -103.8722 ZX= 131.5615 XY= -102.6311 YY= -41.4062 ZY= -96.9349 XZ= 131.7589 YZ= -96.7077 ZZ= 37.8692 Eigenvalues: -112.3634 -91.0508 242.4563 10 C Isotropic = 52.6438 Anisotropy = 95.6766 XX= -13.4712 YX= -0.5760 ZX= -20.7124 XY= -5.4919 YY= 75.9129 ZY= 25.5585 XZ= -19.2892 YZ= 27.2582 ZZ= 95.4898 Eigenvalues: -17.0573 58.5605 116.4282 11 C Isotropic = 60.0336 Anisotropy = 94.3172 XX= 26.9887 YX= 24.6132 ZX= -30.0934 XY= 12.3368 YY= 61.2309 ZY= 42.2444 XZ= -30.4487 YZ= 40.0800 ZZ= 91.8810 Eigenvalues: -3.6634 60.8524 122.9117 12 C Isotropic = 136.1417 Anisotropy = 32.0300 XX= 133.4300 YX= 17.6404 ZX= -7.9011 XY= 15.4514 YY= 145.9968 ZY= 2.3345 XZ= -1.6631 YZ= 7.9080 ZZ= 128.9982 Eigenvalues: 117.8072 133.1229 157.4950 13 C Isotropic = 112.9981 Anisotropy = 21.6195 XX= 119.2033 YX= -6.0965 ZX= 8.5584 XY= -4.2141 YY= 118.7050 ZY= -4.2273 XZ= 10.6484 YZ= -1.8754 ZZ= 101.0858 Eigenvalues: 96.9146 114.6685 127.4110 14 C Isotropic = 147.7398 Anisotropy = 17.5747 XX= 144.7000 YX= 9.3316 ZX= -1.2364 XY= 10.3949 YY= 149.1370 ZY= -4.2689 XZ= -8.7215 YZ= -0.2608 ZZ= 149.3824 Eigenvalues: 136.2965 147.4666 159.4563 15 C Isotropic = 172.0321 Anisotropy = 25.0242 XX= 160.9172 YX= -0.9473 ZX= -0.3975 XY= 2.3898 YY= 174.9098 ZY= 12.9033 XZ= -1.1981 YZ= 8.6898 ZZ= 180.2692 Eigenvalues: 160.7205 166.6608 188.7149 16 C Isotropic = 28.1877 Anisotropy = 109.5982 XX= 12.2246 YX= 33.7259 ZX= -0.6391 XY= 17.6602 YY= 80.5729 ZY= 38.0591 XZ= 24.9255 YZ= 30.5738 ZZ= -8.2345 Eigenvalues: -20.3489 3.6588 101.2531 17 C Isotropic = 82.3411 Anisotropy = 102.2814 XX= 73.3378 YX= 14.5183 ZX= 32.3047 XY= 18.3563 YY= 137.7137 ZY= 20.0741 XZ= 24.7025 YZ= 30.0451 ZZ= 35.9718 Eigenvalues: 18.7158 77.7789 150.5287 18 C Isotropic = 51.3897 Anisotropy = 74.5838 XX= 57.3485 YX= 9.6030 ZX= 16.5824 XY= 13.7122 YY= 86.0318 ZY= 30.6378 XZ= -4.3047 YZ= 31.5537 ZZ= 10.7887 Eigenvalues: -0.4586 53.5154 101.1122 19 C Isotropic = 81.0523 Anisotropy = 297.8754 XX= 105.8672 YX= -88.6137 ZX= 114.8693 XY= -88.4832 YY= 35.8213 ZY= -83.8369 XZ= 115.0915 YZ= -83.8229 ZZ= 101.4683 Eigenvalues: -25.4100 -11.0690 279.6359 20 C Isotropic = 69.3495 Anisotropy = 154.5434 XX= 46.2413 YX= 61.8510 ZX= -11.4584 XY= 66.1602 YY= 133.6509 ZY= 33.9186 XZ= -8.0374 YZ= 35.8598 ZZ= 28.1563 Eigenvalues: -7.2756 42.9457 172.3784 21 C Isotropic = 79.5654 Anisotropy = 145.3298 XX= 36.9388 YX= 60.4222 ZX= 30.2598 XY= 60.0034 YY= 146.8571 ZY= 3.0832 XZ= 33.5481 YZ= 9.9817 ZZ= 54.9002 Eigenvalues: -2.3839 64.6280 176.4519 22 C Isotropic = 71.6328 Anisotropy = 157.4584 XX= 72.1746 YX= 45.4886 ZX= 19.3879 XY= 43.1100 YY= 149.1519 ZY= 30.8570 XZ= 32.4007 YZ= 25.3977 ZZ= -6.4282 Eigenvalues: -15.6558 53.9491 176.6051 23 C Isotropic = 92.7594 Anisotropy = 118.9268 XX= 73.7007 YX= 52.0409 ZX= -22.2998 XY= 52.0772 YY= 139.0345 ZY= 36.0570 XZ= -23.0823 YZ= 34.9577 ZZ= 65.5429 Eigenvalues: 15.7815 90.4527 172.0439 24 C Isotropic = 71.2106 Anisotropy = 159.4178 XX= 21.7787 YX= 66.7295 ZX= 37.8882 XY= 69.0725 YY= 141.9853 ZY= 9.8748 XZ= 24.4104 YZ= 16.4553 ZZ= 49.8678 Eigenvalues: -17.0975 53.2402 177.4891 25 C Isotropic = 78.2444 Anisotropy = 150.0592 XX= 73.8104 YX= 44.3216 ZX= 26.2029 XY= 46.8157 YY= 151.4560 ZY= 21.3441 XZ= 28.2011 YZ= 21.9895 ZZ= 9.4668 Eigenvalues: -0.6711 57.1204 178.2839 26 C Isotropic = 74.3981 Anisotropy = 134.8235 XX= 76.0397 YX= 49.0115 ZX= 27.4580 XY= 54.9172 YY= 113.6453 ZY= 31.0186 XZ= 18.7170 YZ= 41.7653 ZZ= 33.5091 Eigenvalues: 19.1589 39.7549 164.2804 27 C Isotropic = 88.0580 Anisotropy = 134.9244 XX= 70.2067 YX= 69.8447 ZX= 4.5630 XY= 66.3536 YY= 116.7243 ZY= 38.3124 XZ= 13.4083 YZ= 35.8150 ZZ= 77.2431 Eigenvalues: 17.5402 68.6263 178.0076 28 C Isotropic = 46.5911 Anisotropy = 80.8040 XX= 22.7680 YX= 35.1193 ZX= 38.7888 XY= 32.6030 YY= 77.8873 ZY= 0.9277 XZ= 42.3180 YZ= -0.8382 ZZ= 39.1181 Eigenvalues: -17.9753 57.2882 100.4605 29 C Isotropic = 88.0148 Anisotropy = 127.8810 XX= 96.8925 YX= 40.1133 ZX= 27.2518 XY= 43.0094 YY= 127.0204 ZY= 40.0534 XZ= 22.2512 YZ= 41.7611 ZZ= 40.1315 Eigenvalues: 22.8328 67.9428 173.2688 30 C Isotropic = 87.1308 Anisotropy = 128.2274 XX= 74.2412 YX= 65.0432 ZX= 5.2308 XY= 66.5459 YY= 110.4693 ZY= 38.3774 XZ= 9.9864 YZ= 34.6257 ZZ= 76.6819 Eigenvalues: 18.9242 69.8525 172.6158 31 C Isotropic = 51.6473 Anisotropy = 69.0038 XX= 29.4160 YX= 34.8789 ZX= 33.0949 XY= 33.0837 YY= 75.9532 ZY= -4.7310 XZ= 37.8454 YZ= -6.8094 ZZ= 49.5726 Eigenvalues: -8.8192 66.1112 97.6498 32 H Isotropic = 24.1207 Anisotropy = 3.8765 XX= 25.0136 YX= 1.4936 ZX= 0.6162 XY= 2.0453 YY= 24.7699 ZY= -1.3335 XZ= 0.9173 YZ= -1.3983 ZZ= 22.5786 Eigenvalues: 21.2878 24.3692 26.7050 33 H Isotropic = 24.1586 Anisotropy = 7.1947 XX= 21.0153 YX= 1.2889 ZX= 2.0125 XY= 0.8551 YY= 28.8084 ZY= -0.1540 XZ= -0.4062 YZ= -0.2805 ZZ= 22.6522 Eigenvalues: 20.5470 22.9738 28.9551 34 H Isotropic = 26.6430 Anisotropy = 24.3358 XX= 23.8270 YX= -2.0502 ZX= -3.0294 XY= -0.9063 YY= 21.8110 ZY= -14.4739 XZ= -1.2623 YZ= -12.2808 ZZ= 34.2910 Eigenvalues: 12.7675 24.2946 42.8669 35 H Isotropic = 27.9784 Anisotropy = 5.0833 XX= 29.6810 YX= -2.3429 ZX= -2.1841 XY= -1.7330 YY= 27.4137 ZY= -4.5725 XZ= -0.2929 YZ= -3.0650 ZZ= 26.8405 Eigenvalues: 22.5539 30.0139 31.3672 36 H Isotropic = 24.1562 Anisotropy = 6.2555 XX= 25.2147 YX= -2.1141 ZX= -0.0340 XY= -1.3209 YY= 20.7082 ZY= -3.0152 XZ= 1.1817 YZ= -3.0365 ZZ= 26.5457 Eigenvalues: 19.1129 25.0292 28.3265 37 H Isotropic = 23.9898 Anisotropy = 8.7331 XX= 23.6237 YX= -2.3368 ZX= 1.8721 XY= -2.3455 YY= 20.2619 ZY= -2.2486 XZ= 1.2549 YZ= -3.3652 ZZ= 28.0838 Eigenvalues: 18.6750 23.4826 29.8118 38 H Isotropic = 24.1186 Anisotropy = 5.6149 XX= 26.4744 YX= -2.5928 ZX= -0.2311 XY= -2.8658 YY= 22.1348 ZY= -0.8247 XZ= 0.3987 YZ= -1.2725 ZZ= 23.7466 Eigenvalues: 20.5563 23.9376 27.8618 39 H Isotropic = 23.9530 Anisotropy = 6.6806 XX= 22.8875 YX= -1.7615 ZX= 0.9569 XY= -1.4032 YY= 21.5833 ZY= -2.4666 XZ= 0.3344 YZ= -2.0648 ZZ= 27.3883 Eigenvalues: 20.1599 23.2924 28.4067 40 H Isotropic = 23.4675 Anisotropy = 9.6315 XX= 25.0788 YX= -4.4363 ZX= 1.4021 XY= -4.8702 YY= 21.2054 ZY= -3.8049 XZ= 1.1376 YZ= -3.2722 ZZ= 24.1183 Eigenvalues: 17.2682 23.2458 29.8885 41 H Isotropic = 24.6713 Anisotropy = 10.9118 XX= 23.2291 YX= -1.0935 ZX= -4.5129 XY= -0.5491 YY= 21.1213 ZY= -1.4233 XZ= -4.3643 YZ= -0.3914 ZZ= 29.6634 Eigenvalues: 19.8888 22.1792 31.9458 42 H Isotropic = 24.9708 Anisotropy = 2.9854 XX= 25.2990 YX= -2.4235 ZX= -0.6356 XY= -2.2877 YY= 23.3182 ZY= -1.2245 XZ= -0.4806 YZ= -1.1205 ZZ= 26.2953 Eigenvalues: 21.4143 26.5371 26.9610 43 H Isotropic = 24.7371 Anisotropy = 5.4643 XX= 23.8897 YX= -1.3842 ZX= -1.0148 XY= -1.1574 YY= 22.6133 ZY= -1.9424 XZ= -0.3478 YZ= -1.9493 ZZ= 27.7083 Eigenvalues: 21.2008 24.6305 28.3800 44 H Isotropic = 27.1557 Anisotropy = 3.6905 XX= 27.7051 YX= -0.6799 ZX= -0.2347 XY= -1.3659 YY= 28.9731 ZY= -1.2848 XZ= -1.7086 YZ= -1.0412 ZZ= 24.7889 Eigenvalues: 24.0799 27.7712 29.6160 45 H Isotropic = 28.0339 Anisotropy = 8.6264 XX= 25.8130 YX= 4.3242 ZX= -1.8843 XY= 4.1412 YY= 29.2252 ZY= -3.2517 XZ= 0.0706 YZ= -2.3209 ZZ= 29.0633 Eigenvalues: 22.8341 27.4827 33.7848 46 H Isotropic = 30.0070 Anisotropy = 6.4544 XX= 29.6758 YX= -1.5136 ZX= 0.7138 XY= -3.1619 YY= 32.9763 ZY= 1.2783 XZ= 0.2686 YZ= 1.2794 ZZ= 27.3689 Eigenvalues: 26.6729 29.0381 34.3100 47 H Isotropic = 30.7760 Anisotropy = 9.3211 XX= 31.7758 YX= 4.3810 ZX= 0.2651 XY= 5.6052 YY= 31.4995 ZY= 2.4103 XZ= 0.3369 YZ= 1.7531 ZZ= 29.0526 Eigenvalues: 26.0439 29.2940 36.9900 48 H Isotropic = 30.9125 Anisotropy = 6.6776 XX= 27.0273 YX= 3.4832 ZX= -0.2140 XY= 2.9665 YY= 30.4101 ZY= -0.2034 XZ= 1.0189 YZ= 0.7065 ZZ= 35.3001 Eigenvalues: 25.0727 32.3005 35.3642 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. 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0.004853 -0.003412 -0.003789 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 0.000004 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000042 0.000002 -0.000020 42 H -0.004104 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.499126 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.542715 -0.022674 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022674 0.537798 -0.000002 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000002 0.549862 -0.027092 -0.026788 47 H 0.000000 -0.000007 0.000001 -0.027092 0.552974 -0.026371 48 H -0.000001 -0.000004 -0.000002 -0.026788 -0.026371 0.554843 Mulliken charges: 1 1 S 0.324822 2 F -0.338460 3 F -0.334001 4 O -0.619593 5 N -0.270997 6 N -0.297668 7 N -0.517620 8 N -0.543746 9 N -0.519417 10 C 0.189263 11 C 0.250596 12 C -0.087317 13 C 0.301779 14 C -0.146638 15 C -0.370371 16 C 0.073754 17 C -0.415930 18 C 0.308629 19 C 0.270614 20 C 0.071410 21 C -0.161427 22 C -0.136562 23 C 0.060383 24 C -0.132355 25 C -0.147407 26 C -0.033602 27 C -0.215934 28 C 0.422582 29 C -0.213019 30 C -0.206293 31 C 0.367006 32 H 0.167226 33 H 0.184477 34 H 0.362006 35 H 0.146503 36 H 0.208400 37 H 0.153777 38 H 0.182809 39 H 0.183475 40 H 0.164105 41 H 0.188843 42 H 0.181826 43 H 0.183972 44 H 0.162267 45 H 0.165143 46 H 0.146244 47 H 0.144696 48 H 0.141750 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.324822 2 F -0.338460 3 F -0.334001 4 O -0.257586 5 N -0.270997 6 N -0.297668 7 N -0.517620 8 N -0.543746 9 N -0.519417 10 C 0.356489 11 C 0.435073 12 C 0.240093 13 C 0.301779 14 C -0.000135 15 C 0.062319 16 C 0.073754 17 C -0.207530 18 C 0.308629 19 C 0.270614 20 C 0.071410 21 C -0.007650 22 C 0.046247 23 C 0.060383 24 C 0.051120 25 C 0.016697 26 C -0.033602 27 C -0.027091 28 C 0.422582 29 C -0.031192 30 C -0.022321 31 C 0.367006 Electronic spatial extent (au): = 100251.8579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.0624 Y= 0.7187 Z= -2.1567 Tot= 10.3160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.4075 YY= -197.6993 ZZ= -224.3717 XY= -80.4203 XZ= -78.0388 YZ= 6.8556 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0853 YY= 7.7936 ZZ= -18.8789 XY= -80.4203 XZ= -78.0388 YZ= 6.8556 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -257.2395 YYY= -5168.0163 ZZZ= -3842.0285 XYY= -841.2377 XXY= -1607.0630 XXZ= -1169.2861 XZZ= -895.5982 YZZ= -1431.8830 YYZ= -1051.7727 XYZ= -467.5258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3610.0511 YYYY= -95657.9355 ZZZZ= -58648.3930 XXXY= -1802.1443 XXXZ= -2316.9395 YYYX= -10010.9249 YYYZ= -25295.7503 ZZZX= -11210.8644 ZZZY= -22589.2686 XXYY= -15329.6541 XXZZ= -10434.7974 YYZZ= -20411.5763 XXYZ= -8024.4738 YYXZ= -4102.1266 ZZXY= -4649.2604 N-N= 3.124585048824D+03 E-N=-1.045142614696D+04 KE= 1.783682145673D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L\6-31G(d,p)\C22H17F2N5O1S1\ JACOL\28-Feb-2024\0\\# M06L/6-31G(d,p) nmr=giao nosymm scrf(cpcm, solv ent=chloroform)\\gaussian input\\0,1\S,0,-2.890276,8.119139,6.732516\F ,0,-1.803773,10.940495,2.996055\F,0,2.389826,9.349993,-0.061228\O,0,1. 184743,8.320881,4.460771\N,0,1.092982,11.284483,4.95149\N,0,2.380361,1 1.051874,5.318092\N,0,2.220248,12.969415,4.100027\N,0,-0.463667,7.3069 39,6.529713\N,0,3.53981,3.964052,12.103403\C,0,3.003849,12.093692,4.78 339\C,0,1.024063,12.419381,4.223707\C,0,0.045831,10.324105,5.215891\C, 0,0.056654,9.131726,4.223249\C,0,-1.257234,8.303653,4.407636\C,0,-1.27 0193,7.07925,3.493594\C,0,-1.411892,7.883537,5.839436\C,0,-2.157584,7. 392681,8.09964\C,0,-0.862688,7.023907,7.818928\C,0,2.790179,4.486668,1 1.374266\C,0,0.071712,6.376193,8.740875\C,0,-0.238646,6.219874,10.1012 87\C,0,0.645794,5.60136,10.96685\C,0,1.875801,5.122806,10.486942\C,0,2 .198797,5.276643,9.13031\C,0,1.30463,5.896007,8.27303\C,0,0.169396,9.6 33573,2.793553\C,0,1.243578,9.251477,1.988596\C,0,1.342938,9.736415,0. 693249\C,0,0.407535,10.602377,0.147272\C,0,-0.66447,10.996176,0.941097 \C,0,-0.760945,10.509901,2.234352\H,0,4.070346,12.227337,4.90223\H,0,0 .090702,12.798654,3.829359\H,0,1.032283,7.882794,5.316701\H,0,-2.09916 8,8.953713,4.149171\H,0,-2.714832,7.264421,9.01637\H,0,-1.179101,6.595 646,10.4922\H,0,0.396905,5.487939,12.016531\H,0,3.148572,4.907456,8.75 8165\H,0,1.552448,6.009479,7.223282\H,0,1.997058,8.581104,2.381971\H,0 ,0.521068,10.960456,-0.869284\H,0,-1.421843,11.678355,0.572187\H,0,-0. 907441,10.855143,5.170802\H,0,0.181783,9.945577,6.231837\H,0,-0.407541 ,6.442084,3.701686\H,0,-2.179266,6.49277,3.644794\H,0,-1.228692,7.3814 1,2.443965\\Version=ES64L-G16RevA.03\HF=-1795.2850624\RMSD=5.190e-09\D ipole=-3.9588561,0.2827564,-0.8485207\Quadrupole=8.2416504,5.7943286,- 14.035979,-59.7905308,-58.0199338,5.0969585\PG=C01 [X(C22H17F2N5O1S1)] \\@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 33 minutes 49.5 seconds. Elapsed time: 0 days 0 hours 8 minutes 42.7 seconds. File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 13:44:57 2024.